For BMRB entry 17775:
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For conformer 1:
Atom Original Corrected SPARTA Difference
RESID 280 (I): HA 4.190 4.190 3.823 0.367
RESID 280 (I): CA 61.650 61.650 64.212 -2.562
RESID 280 (I): CB 38.520 38.520 37.603 0.917
RESID 281 (T): HA 4.340 4.340 4.023 0.317
RESID 281 (T): CA 62.680 62.680 66.108 -3.428
RESID 281 (T): CB 69.630 69.630 68.281 1.349
RESID 283 (P): HA 4.230 4.230 4.435 -0.205
RESID 283 (P): CA 65.940 65.940 65.896 0.044
RESID 283 (P): CB 30.730 30.730 30.857 -0.127
RESID 284 (I): N 115.670 115.670 117.935 -2.265
RESID 284 (I): HA 3.420 3.420 3.867 -0.447
RESID 284 (I): C 177.820 177.820 178.335 -0.515
RESID 284 (I): CA 65.540 65.540 64.140 1.400
RESID 284 (I): CB 36.810 36.810 36.732 0.078
RESID 284 (I): H 7.300 7.300 7.449 -0.149
RESID 285 (I): N 121.880 121.880 121.261 0.619
RESID 285 (I): HA 3.800 3.800 3.808 -0.008
RESID 285 (I): C 177.690 177.690 179.092 -1.402
RESID 285 (I): CA 62.880 62.880 63.090 -0.210
RESID 285 (I): CB 36.560 36.560 36.486 0.074
RESID 285 (I): H 7.880 7.880 7.700 0.180
RESID 286 (E): N 120.580 120.580 120.242 0.338
RESID 286 (E): HA 4.080 4.080 4.008 0.072
RESID 286 (E): C 180.980 180.980 179.571 1.409
RESID 286 (E): CA 59.630 59.630 59.903 -0.273
RESID 286 (E): CB 29.550 29.550 29.758 -0.208
RESID 286 (E): H 8.450 8.450 8.198 0.252
RESID 287 (L): N 121.340 121.340 119.619 1.721
RESID 287 (L): HA 4.010 4.010 4.061 -0.051
RESID 287 (L): C 178.030 178.030 178.952 -0.922
RESID 287 (L): CA 58.310 58.310 58.163 0.147
RESID 287 (L): CB 42.050 42.050 42.038 0.012
RESID 287 (L): H 8.490 8.490 8.365 0.125
RESID 288 (S): N 117.590 117.590 114.917 2.673
RESID 288 (S): HA 4.190 4.190 4.053 0.137
RESID 288 (S): C 175.660 175.660 176.816 -1.156
RESID 288 (S): CA 61.670 61.670 61.689 -0.019
RESID 288 (S): CB 62.490 62.490 63.023 -0.533
RESID 288 (S): H 8.330 8.330 8.273 0.057
RESID 289 (N): N 119.150 119.150 121.103 -1.953
RESID 289 (N): HA 4.450 4.450 4.536 -0.086
RESID 289 (N): C 178.480 178.480 177.877 0.603
RESID 289 (N): CA 55.870 55.870 56.158 -0.288
RESID 289 (N): CB 38.090 38.090 38.316 -0.226
RESID 289 (N): H 8.650 8.650 8.359 0.291
RESID 290 (T): N 117.650 117.650 117.690 -0.040
RESID 290 (T): HA 3.830 3.830 3.930 -0.100
RESID 290 (T): C 175.030 175.030 176.063 -1.033
RESID 290 (T): CA 67.790 67.790 67.208 0.582
RESID 290 (T): CB 68.660 68.660 68.749 -0.089
RESID 290 (T): H 8.040 8.040 8.045 -0.005
RESID 291 (A): N 124.470 124.470 124.188 0.282
RESID 291 (A): HA 3.850 3.850 3.934 -0.084
RESID 291 (A): C 178.470 178.470 179.169 -0.699
RESID 291 (A): CA 55.430 55.430 55.173 0.257
RESID 291 (A): CB 17.820 17.820 18.237 -0.417
RESID 291 (A): H 8.530 8.530 7.849 0.681
RESID 292 (D): N 117.560 117.560 119.060 -1.500
RESID 292 (D): HA 4.360 4.360 4.345 0.015
RESID 292 (D): C 178.420 178.420 178.833 -0.413
RESID 292 (D): CA 57.430 57.430 57.648 -0.218
RESID 292 (D): CB 40.130 40.130 40.369 -0.239
RESID 292 (D): H 8.290 8.290 8.095 0.195
RESID 293 (K): N 119.100 119.100 120.014 -0.914
RESID 293 (K): HA 4.010 4.010 4.010 0.000
RESID 293 (K): C 180.170 180.170 179.063 1.107
RESID 293 (K): CA 59.020 59.020 59.609 -0.589
RESID 293 (K): CB 32.270 32.270 32.495 -0.225
RESID 293 (K): H 7.690 7.690 7.697 -0.007
RESID 294 (I): N 122.510 122.510 119.831 2.679
RESID 294 (I): HA 3.690 3.690 4.068 -0.378
RESID 294 (I): C 178.920 178.920 178.748 0.172
RESID 294 (I): CA 64.400 64.400 64.864 -0.464
RESID 294 (I): CB 38.320 38.320 37.922 0.398
RESID 294 (I): H 8.220 8.220 7.815 0.405
RESID 295 (A): N 123.270 123.270 122.140 1.130
RESID 295 (A): HA 3.850 3.850 4.076 -0.226
RESID 295 (A): C 179.390 179.390 178.913 0.477
RESID 295 (A): CA 55.370 55.370 54.832 0.538
RESID 295 (A): CB 17.880 17.880 18.380 -0.500
RESID 295 (A): H 8.580 8.580 7.870 0.710
RESID 296 (E): N 115.530 115.530 116.416 -0.886
RESID 296 (E): HA 4.160 4.160 4.215 -0.055
RESID 296 (E): C 176.560 176.560 177.575 -1.015
RESID 296 (E): CA 56.400 56.400 56.242 0.158
RESID 296 (E): CB 29.830 29.830 29.658 0.172
RESID 296 (E): H 7.680 7.680 7.796 -0.116
RESID 297 (G): N 105.910 105.910 107.991 -2.081
RESID 297 (G): C 174.160 174.160 174.433 -0.273
RESID 297 (G): CA 45.040 45.040 44.676 0.364
RESID 297 (G): H 7.820 7.820 7.966 -0.146
RESID 298 (N): N 120.260 120.260 121.596 -1.336
RESID 298 (N): HA 4.960 4.960 4.962 -0.002
RESID 298 (N): C 174.560 174.560 176.040 -1.480
RESID 298 (N): CA 51.800 51.800 51.804 -0.004
RESID 298 (N): CB 36.750 36.750 37.341 -0.591
RESID 298 (N): H 8.070 8.070 8.197 -0.127
RESID 299 (L): N 119.750 119.750 122.706 -2.956
RESID 299 (L): HA 3.950 3.950 4.039 -0.089
RESID 299 (L): C 176.390 176.390 178.186 -1.796
RESID 299 (L): CA 56.250 56.250 57.757 -1.507
RESID 299 (L): CB 41.260 41.260 41.625 -0.365
RESID 299 (L): H 7.850 7.850 7.495 0.355
RESID 300 (E): N 114.210 114.210 117.140 -2.930
RESID 300 (E): HA 4.230 4.230 4.209 0.021
RESID 300 (E): C 176.050 176.050 175.934 0.116
RESID 300 (E): CA 55.640 55.640 56.328 -0.688
RESID 300 (E): CB 29.410 29.410 29.144 0.266
RESID 300 (E): H 7.840 7.840 8.488 -0.648
RESID 301 (A): N 124.010 124.010 124.304 -0.294
RESID 301 (A): HA 3.880 3.880 4.135 -0.255
RESID 301 (A): C 175.390 175.390 177.133 -1.743
RESID 301 (A): CA 52.890 52.890 52.577 0.313
RESID 301 (A): CB 18.570 18.570 18.834 -0.264
RESID 301 (A): H 6.770 6.770 7.244 -0.474
RESID 302 (E): N 120.120 120.120 123.641 -3.521
RESID 302 (E): HA 4.080 4.080 4.164 -0.084
RESID 302 (E): C 176.510 176.510 176.172 0.338
RESID 302 (E): CA 55.150 55.150 56.270 -1.120
RESID 302 (E): CB 30.160 30.160 30.508 -0.348
RESID 302 (E): H 7.880 7.880 8.403 -0.523
RESID 303 (V): N 129.020 129.020 125.317 3.703
RESID 303 (V): HA 4.230 4.230 4.133 0.097
RESID 303 (V): CA 60.440 60.440 61.069 -0.629
RESID 303 (V): CB 31.760 31.760 31.765 -0.004
RESID 303 (V): H 8.890 8.890 8.125 0.765
RESID 304 (P): HA 4.400 4.400 4.545 -0.145
RESID 304 (P): CA 62.790 62.790 61.815 0.975
RESID 304 (P): CB 32.120 32.120 32.964 -0.844
RESID 305 (H): N 103.640 103.640 112.971 -9.331
RESID 305 (H): HA 4.210 4.210 4.175 0.035
RESID 305 (H): C 175.590 175.590 175.984 -0.394
RESID 305 (H): CA 57.950 57.950 57.288 0.661
RESID 305 (H): CB 27.910 27.910 27.075 0.835
RESID 305 (H): H 7.780 7.780 8.407 -0.627
RESID 306 (Q): N 114.840 114.840 117.905 -3.065
RESID 306 (Q): HA 3.990 3.990 4.125 -0.135
RESID 306 (Q): C 176.290 176.290 176.336 -0.046
RESID 306 (Q): CA 58.680 58.680 58.437 0.243
RESID 306 (Q): CB 30.630 30.630 28.785 1.845
RESID 306 (Q): H 8.010 8.010 8.660 -0.650
RESID 307 (N): N 113.230 113.230 113.659 -0.429
RESID 307 (N): HA 4.640 4.640 4.626 0.014
RESID 307 (N): C 175.610 175.610 175.697 -0.087
RESID 307 (N): CA 52.800 52.800 53.269 -0.469
RESID 307 (N): CB 37.630 37.630 38.067 -0.437
RESID 307 (N): H 8.360 8.360 8.100 0.260
RESID 308 (R): N 119.580 119.580 121.264 -1.684
RESID 308 (R): HA 4.140 4.140 4.278 -0.138
RESID 308 (R): CA 56.950 56.950 56.527 0.423
RESID 308 (R): CB 33.030 33.030 30.976 2.054
RESID 308 (R): H 7.160 7.160 7.456 -0.296
RESID 309 (A): HA 4.530 4.530 4.304 0.226
RESID 309 (A): C 176.610 176.610 177.011 -0.401
RESID 309 (A): CA 51.650 51.650 52.527 -0.877
RESID 309 (A): CB 18.830 18.830 19.259 -0.428
RESID 310 (D): N 117.680 117.680 119.045 -1.365
RESID 310 (D): HA 4.660 4.660 4.634 0.026
RESID 310 (D): C 176.740 176.740 177.099 -0.359
RESID 310 (D): CA 52.240 52.240 53.010 -0.770
RESID 310 (D): CB 41.580 41.580 40.606 0.974
RESID 310 (D): H 7.460 7.460 7.713 -0.253
RESID 311 (E): N 118.110 118.110 117.356 0.754
RESID 311 (E): HA 3.870 3.870 4.055 -0.185
RESID 311 (E): C 177.440 177.440 178.460 -1.020
RESID 311 (E): CA 60.460 60.460 59.828 0.631
RESID 311 (E): CB 27.660 27.660 29.391 -1.731
RESID 311 (E): H 9.910 9.910 8.650 1.260
RESID 312 (I): N 118.790 118.790 119.432 -0.642
RESID 312 (I): HA 3.570 3.570 3.878 -0.308
RESID 312 (I): C 177.460 177.460 178.168 -0.708
RESID 312 (I): CA 63.170 63.170 62.787 0.383
RESID 312 (I): CB 35.770 35.770 36.638 -0.868
RESID 312 (I): H 7.420 7.420 7.588 -0.168
RESID 313 (G): N 108.320 108.320 109.247 -0.927
RESID 313 (G): C 176.200 176.200 176.183 0.017
RESID 313 (G): CA 47.090 47.090 47.357 -0.267
RESID 313 (G): H 7.510 7.510 7.910 -0.400
RESID 314 (I): N 121.890 121.890 122.619 -0.729
RESID 314 (I): HA 3.630 3.630 3.689 -0.059
RESID 314 (I): C 179.070 179.070 177.562 1.508
RESID 314 (I): CA 64.750 64.750 65.041 -0.291
RESID 314 (I): CB 37.610 37.610 37.988 -0.378
RESID 314 (I): H 7.390 7.390 7.701 -0.311
RESID 315 (L): N 121.370 121.370 121.288 0.082
RESID 315 (L): HA 4.120 4.120 4.054 0.066
RESID 315 (L): C 178.560 178.560 178.164 0.396
RESID 315 (L): CA 57.620 57.620 57.813 -0.193
RESID 315 (L): CB 41.490 41.490 41.635 -0.145
RESID 315 (L): H 7.770 7.770 7.695 0.075
RESID 316 (A): N 123.480 123.480 121.869 1.611
RESID 316 (A): HA 3.840 3.840 3.964 -0.124
RESID 316 (A): C 179.700 179.700 179.611 0.089
RESID 316 (A): CA 56.180 56.180 55.374 0.806
RESID 316 (A): CB 19.870 19.870 18.402 1.468
RESID 316 (A): H 9.020 9.020 8.125 0.895
RESID 317 (K): N 116.890 116.890 118.333 -1.443
RESID 317 (K): HA 3.900 3.900 3.973 -0.073
RESID 317 (K): C 179.730 179.730 179.087 0.643
RESID 317 (K): CA 60.430 60.430 59.633 0.798
RESID 317 (K): H 8.320 8.320 7.975 0.345
RESID 318 (S): N 119.130 119.130 115.590 3.540
RESID 318 (S): HA 4.340 4.340 4.196 0.144
RESID 318 (S): C 177.430 177.430 176.706 0.724
RESID 318 (S): CA 62.630 62.630 61.869 0.761
RESID 318 (S): CB 63.050 63.050 62.957 0.093
RESID 318 (S): H 8.060 8.060 7.810 0.250
RESID 319 (I): N 124.020 124.020 123.199 0.821
RESID 319 (I): HA 3.640 3.640 3.691 -0.051
RESID 319 (I): C 177.190 177.190 177.864 -0.674
RESID 319 (I): CA 65.020 65.020 65.148 -0.128
RESID 319 (I): CB 36.790 36.790 37.652 -0.862
RESID 319 (I): H 8.250 8.250 7.685 0.565
RESID 320 (E): N 123.090 123.090 120.602 2.488
RESID 320 (E): HA 4.600 4.600 3.962 0.638
RESID 320 (E): C 178.190 178.190 178.718 -0.528
RESID 320 (E): CA 58.430 58.430 59.433 -1.003
RESID 320 (E): CB 27.700 27.700 29.249 -1.549
RESID 320 (E): H 8.390 8.390 8.023 0.367
RESID 321 (R): N 119.760 119.760 119.131 0.629
RESID 321 (R): HA 3.930 3.930 4.051 -0.121
RESID 321 (R): C 179.950 179.950 179.079 0.871
RESID 321 (R): CA 60.440 60.440 59.340 1.100
RESID 321 (R): CB 29.770 29.770 30.156 -0.386
RESID 321 (R): H 8.000 8.000 7.811 0.189
RESID 322 (L): N 121.360 121.360 119.333 2.027
RESID 322 (L): HA 4.020 4.020 4.034 -0.014
RESID 322 (L): C 178.040 178.040 178.729 -0.689
RESID 322 (L): CA 58.550 58.550 58.001 0.549
RESID 322 (L): CB 41.650 41.650 41.512 0.138
RESID 322 (L): H 7.870 7.870 7.833 0.037
RESID 323 (R): N 121.390 121.390 119.328 2.062
RESID 323 (R): HA 3.690 3.690 3.925 -0.235
RESID 323 (R): C 178.120 178.120 178.302 -0.182
RESID 323 (R): CA 60.630 60.630 59.716 0.914
RESID 323 (R): CB 30.230 30.230 29.950 0.280
RESID 323 (R): H 8.730 8.730 7.847 0.883
RESID 324 (R): N 116.720 116.720 119.138 -2.418
RESID 324 (R): HA 3.840 3.840 3.998 -0.158
RESID 324 (R): C 179.060 179.060 178.412 0.648
RESID 324 (R): CA 59.930 59.930 59.800 0.130
RESID 324 (R): CB 29.830 29.830 30.124 -0.294
RESID 324 (R): H 8.550 8.550 7.976 0.574
RESID 325 (S): N 117.600 117.600 116.115 1.485
RESID 325 (S): HA 4.120 4.120 4.155 -0.035
RESID 325 (S): C 176.050 176.050 176.614 -0.564
RESID 325 (S): CA 62.630 62.630 62.108 0.522
RESID 325 (S): CB 62.950 62.950 63.099 -0.148
RESID 325 (S): H 8.170 8.170 7.685 0.485
RESID 326 (L): N 123.730 123.730 122.052 1.678
RESID 326 (L): HA 3.990 3.990 3.961 0.029
RESID 326 (L): C 177.380 177.380 178.445 -1.065
RESID 326 (L): CA 58.580 58.580 58.019 0.561
RESID 326 (L): CB 42.190 42.190 41.738 0.452
RESID 326 (L): H 8.190 8.190 7.778 0.412
RESID 327 (K): N 119.170 119.170 119.202 -0.032
RESID 327 (K): HA 3.860 3.860 3.874 -0.014
RESID 327 (K): C 179.050 179.050 178.968 0.082
RESID 327 (K): CA 59.700 59.700 59.659 0.041
RESID 327 (K): CB 32.020 32.020 32.176 -0.156
RESID 327 (K): H 8.580 8.580 7.948 0.632
RESID 328 (Q): N 118.180 118.180 118.949 -0.769
RESID 328 (Q): HA 4.080 4.080 4.046 0.034
RESID 328 (Q): C 177.960 177.960 178.649 -0.689
RESID 328 (Q): CA 58.690 58.690 59.126 -0.436
RESID 328 (Q): CB 28.450 28.450 28.892 -0.442
RESID 328 (Q): H 8.080 8.080 7.910 0.170
RESID 329 (L): N 118.740 118.740 119.618 -0.878
RESID 329 (L): HA 4.150 4.150 3.984 0.166
RESID 329 (L): C 179.580 179.580 178.743 0.837
RESID 329 (L): CA 58.080 58.080 57.820 0.260
RESID 329 (L): CB 42.620 42.620 41.755 0.865
RESID 329 (L): H 7.680 7.680 7.921 -0.241
RESID 330 (A): N 123.330 123.330 122.182 1.148
RESID 330 (A): HA 4.050 4.050 3.907 0.143
RESID 330 (A): C 180.530 180.530 179.423 1.107
RESID 330 (A): CA 55.630 55.630 55.495 0.136
RESID 330 (A): CB 18.320 18.320 17.978 0.342
RESID 330 (A): H 8.390 8.390 7.963 0.427
RESID 331 (D): N 121.350 121.350 119.163 2.187
RESID 331 (D): HA 4.420 4.420 4.387 0.033
RESID 331 (D): C 179.100 179.100 178.520 0.580
RESID 331 (D): CA 57.430 57.430 57.132 0.298
RESID 331 (D): CB 39.630 39.630 40.203 -0.573
RESID 331 (D): H 8.820 8.820 7.973 0.847
RESID 332 (D): N 121.570 121.570 120.628 0.942
RESID 332 (D): HA 4.490 4.490 4.375 0.115
RESID 332 (D): C 179.080 179.080 178.510 0.570
RESID 332 (D): CA 57.380 57.380 57.243 0.137
RESID 332 (D): CB 40.440 40.440 40.539 -0.099
RESID 332 (D): H 8.420 8.420 8.127 0.293
RESID 333 (R): N 120.250 120.250 119.713 0.537
RESID 333 (R): HA 3.940 3.940 3.980 -0.040
RESID 333 (R): C 177.770 177.770 178.686 -0.916
RESID 333 (R): CA 58.790 58.790 59.667 -0.877
RESID 333 (R): CB 30.300 30.300 30.422 -0.122
RESID 333 (R): H 7.900 7.900 7.835 0.065
RESID 334 (T): N 115.160 115.160 114.527 0.633
RESID 334 (T): HA 3.960 3.960 4.075 -0.115
RESID 334 (T): C 176.690 176.690 176.592 0.098
RESID 334 (T): CA 66.430 66.430 66.100 0.330
RESID 334 (T): CB 68.720 68.720 68.271 0.449
RESID 334 (T): H 7.940 7.940 7.697 0.243
RESID 335 (L): N 123.040 123.040 122.349 0.691
RESID 335 (L): HA 4.070 4.070 3.972 0.098
RESID 335 (L): C 180.040 180.040 179.123 0.917
RESID 335 (L): CA 57.690 57.690 57.610 0.080
RESID 335 (L): CB 41.810 41.810 41.677 0.133
RESID 335 (L): H 7.860 7.860 7.615 0.245
RESID 336 (L): N 121.600 121.600 120.203 1.397
RESID 336 (L): HA 4.020 4.020 3.872 0.148
RESID 336 (L): C 179.360 179.360 178.441 0.919
RESID 336 (L): CA 57.900 57.900 58.249 -0.349
RESID 336 (L): CB 41.970 41.970 41.852 0.118
RESID 336 (L): H 8.180 8.180 7.904 0.276
RESID 337 (M): N 116.900 116.900 118.277 -1.377
RESID 337 (M): HA 4.110 4.110 3.864 0.246
RESID 337 (M): C 179.750 179.750 178.031 1.719
RESID 337 (M): CA 57.850 57.850 59.003 -1.153
RESID 337 (M): CB 32.200 32.200 32.449 -0.249
RESID 337 (M): H 8.160 8.160 7.700 0.460
RESID 338 (A): N 122.990 122.990 120.162 2.828
RESID 338 (A): HA 4.110 4.110 4.009 0.101
RESID 338 (A): C 180.420 180.420 179.521 0.899
RESID 338 (A): CA 55.270 55.270 55.184 0.086
RESID 338 (A): CB 17.960 17.960 18.061 -0.102
RESID 338 (A): H 8.090 8.090 7.739 0.351
RESID 339 (G): N 106.980 106.980 106.893 0.087
RESID 339 (G): C 175.240 175.240 176.163 -0.923
RESID 339 (G): CA 47.190 47.190 47.238 -0.048
RESID 339 (G): H 8.070 8.070 7.920 0.150
RESID 340 (V): N 120.660 120.660 121.574 -0.914
RESID 340 (V): HA 3.780 3.780 3.640 0.140
RESID 340 (V): C 176.960 176.960 177.773 -0.813
RESID 340 (V): CA 65.620 65.620 65.918 -0.298
RESID 340 (V): CB 31.690 31.690 31.244 0.447
RESID 340 (V): H 8.100 8.100 7.578 0.522
RESID 341 (S): N 112.150 112.150 115.138 -2.988
RESID 341 (S): HA 4.000 4.000 3.986 0.014
RESID 341 (S): C 175.860 175.860 176.682 -0.822
RESID 341 (S): CA 61.240 61.240 61.601 -0.361
RESID 341 (S): CB 63.260 63.260 63.054 0.206
RESID 341 (S): H 7.810 7.810 7.640 0.170
RESID 342 (H): N 118.910 118.910 120.614 -1.704
RESID 342 (H): HA 4.440 4.440 4.231 0.209
RESID 342 (H): C 177.780 177.780 178.077 -0.297
RESID 342 (H): CA 59.160 59.160 60.161 -1.001
RESID 342 (H): CB 30.400 30.400 29.946 0.454
RESID 342 (H): H 7.830 7.830 7.858 -0.028
RESID 343 (D): N 120.590 120.590 120.253 0.337
RESID 343 (D): HA 4.440 4.440 4.399 0.041
RESID 343 (D): C 178.470 178.470 178.800 -0.330
RESID 343 (D): CA 57.500 57.500 57.401 0.099
RESID 343 (D): CB 39.880 39.880 40.418 -0.538
RESID 343 (D): H 8.580 8.580 7.904 0.676
RESID 344 (L): N 117.900 117.900 119.541 -1.641
RESID 344 (L): HA 4.190 4.190 3.943 0.247
RESID 344 (L): C 177.010 177.010 178.442 -1.432
RESID 344 (L): CA 56.810 56.810 57.550 -0.740
RESID 344 (L): CB 43.300 43.300 41.475 1.825
RESID 344 (L): H 8.300 8.300 7.879 0.421
RESID 345 (R): N 114.380 114.380 118.360 -3.980
RESID 345 (R): HA 3.930 3.930 3.920 0.010
RESID 345 (R): C 178.840 178.840 178.437 0.403
RESID 345 (R): CA 59.420 59.420 59.615 -0.195
RESID 345 (R): CB 30.210 30.210 29.817 0.393
RESID 345 (R): H 7.280 7.280 7.681 -0.401
RESID 346 (T): N 115.370 115.370 115.057 0.313
RESID 346 (T): HA 4.060 4.060 4.175 -0.115
RESID 346 (T): CA 68.800 68.800 68.394 0.406
RESID 346 (T): CB 66.590 66.590 66.377 0.213
RESID 346 (T): H 7.540 7.540 7.680 -0.140
RESID 347 (P): HA 4.090 4.090 4.248 -0.158
RESID 347 (P): CA 65.860 65.860 65.823 0.037
RESID 347 (P): CB 31.380 31.380 31.243 0.137
RESID 348 (L): N 114.830 114.830 118.994 -4.164
RESID 348 (L): HA 3.950 3.950 3.909 0.041
RESID 348 (L): C 179.120 179.120 179.378 -0.258
RESID 348 (L): CA 58.450 58.450 58.117 0.333
RESID 348 (L): CB 41.320 41.320 41.634 -0.314
RESID 348 (L): H 6.970 6.970 7.672 -0.702
RESID 349 (T): N 116.230 116.230 114.455 1.775
RESID 349 (T): HA 3.880 3.880 3.948 -0.068
RESID 349 (T): C 176.100 176.100 176.999 -0.899
RESID 349 (T): CA 66.760 66.760 66.192 0.568
RESID 349 (T): CB 68.770 68.770 68.195 0.575
RESID 349 (T): H 8.090 8.090 7.827 0.263
RESID 350 (R): N 121.190 121.190 121.143 0.047
RESID 350 (R): HA 3.970 3.970 4.084 -0.114
RESID 350 (R): C 180.130 180.130 178.672 1.458
RESID 350 (R): CA 61.030 61.030 58.929 2.101
RESID 350 (R): CB 31.080 31.080 29.678 1.402
RESID 350 (R): H 7.570 7.570 7.629 -0.059
RESID 351 (I): N 122.150 122.150 119.788 2.362
RESID 351 (I): HA 3.700 3.700 3.690 0.010
RESID 351 (I): C 177.070 177.070 177.874 -0.804
RESID 351 (I): CA 65.560 65.560 65.033 0.527
RESID 351 (I): CB 37.650 37.650 37.420 0.230
RESID 351 (I): H 8.060 8.060 7.854 0.206
RESID 352 (R): N 120.120 120.120 120.670 -0.550
RESID 352 (R): HA 3.930 3.930 4.016 -0.086
RESID 352 (R): C 179.580 179.580 178.844 0.736
RESID 352 (R): CA 59.340 59.340 59.498 -0.158
RESID 352 (R): CB 29.690 29.690 30.266 -0.576
RESID 352 (R): H 7.700 7.700 7.565 0.135
RESID 353 (L): N 119.970 119.970 118.793 1.177
RESID 353 (L): HA 4.000 4.000 4.272 -0.272
RESID 353 (L): C 179.600 179.600 179.050 0.550
RESID 353 (L): CA 57.910 57.910 58.128 -0.218
RESID 353 (L): CB 41.430 41.430 41.856 -0.426
RESID 353 (L): H 8.260 8.260 7.722 0.538
RESID 354 (A): N 122.390 122.390 120.520 1.870
RESID 354 (A): HA 4.070 4.070 4.085 -0.015
RESID 354 (A): C 180.620 180.620 180.057 0.563
RESID 354 (A): CA 55.270 55.270 54.822 0.449
RESID 354 (A): CB 18.030 18.030 18.577 -0.547
RESID 354 (A): H 7.850 7.850 7.778 0.072
RESID 355 (T): N 107.540 107.540 110.433 -2.893
RESID 355 (T): HA 3.990 3.990 4.041 -0.051
RESID 355 (T): C 177.250 177.250 176.475 0.775
RESID 355 (T): CA 64.970 64.970 64.841 0.129
RESID 355 (T): CB 69.020 69.020 68.634 0.386
RESID 355 (T): H 7.930 7.930 7.942 -0.012
RESID 356 (E): N 120.380 120.380 119.510 0.870
RESID 356 (E): HA 4.090 4.090 4.234 -0.144
RESID 356 (E): C 177.280 177.280 177.478 -0.198
RESID 356 (E): CA 58.020 58.020 58.111 -0.091
RESID 356 (E): CB 29.490 29.490 29.464 0.026
RESID 356 (E): H 7.380 7.380 7.589 -0.209
RESID 357 (M): N 115.510 115.510 116.726 -1.216
RESID 357 (M): HA 4.480 4.480 4.311 0.169
RESID 357 (M): C 176.140 176.140 176.487 -0.347
RESID 357 (M): CA 54.810 54.810 56.003 -1.193
RESID 357 (M): CB 32.660 32.660 33.461 -0.800
RESID 357 (M): H 7.480 7.480 7.381 0.099
RESID 358 (M): N 119.530 119.530 119.533 -0.003
RESID 358 (M): HA 4.020 4.020 4.272 -0.252
RESID 358 (M): C 175.670 175.670 175.812 -0.142
RESID 358 (M): CA 57.430 57.430 55.782 1.648
RESID 358 (M): CB 33.860 33.860 33.077 0.783
RESID 358 (M): H 7.010 7.010 7.544 -0.534
RESID 359 (S): N 119.110 119.110 118.094 1.016
RESID 359 (S): HA 4.300 4.300 4.598 -0.298
RESID 359 (S): C 176.160 176.160 175.705 0.455
RESID 359 (S): CA 59.170 59.170 57.404 1.766
RESID 359 (S): CB 64.540 64.540 63.989 0.551
RESID 359 (S): H 9.630 9.630 8.177 1.453
RESID 360 (E): N 124.090 124.090 121.638 2.452
RESID 360 (E): CA 58.880 58.880 58.860 0.020
RESID 360 (E): CB 29.560 29.560 29.458 0.102
RESID 360 (E): H 8.810 8.810 9.011 -0.201
RESID 361 (Q): HA 4.220 4.220 4.177 0.043
RESID 361 (Q): C 176.370 176.370 177.065 -0.695
RESID 361 (Q): CA 58.440 58.440 57.982 0.458
RESID 361 (Q): CB 28.290 28.290 28.777 -0.487
RESID 362 (D): N 118.700 118.700 118.207 0.493
RESID 362 (D): HA 5.070 5.070 4.515 0.555
RESID 362 (D): C 176.740 176.740 176.227 0.513
RESID 362 (D): CA 53.710 53.710 52.915 0.795
RESID 362 (D): CB 40.980 40.980 40.639 0.341
RESID 362 (D): H 7.640 7.640 7.514 0.126
RESID 363 (G): N 110.410 110.410 109.048 1.362
RESID 363 (G): CA 47.890 47.890 47.464 0.426
RESID 363 (G): H 7.940 7.940 7.942 -0.002
RESID 364 (Y): HA 4.430 4.430 4.233 0.197
RESID 364 (Y): C 177.600 177.600 177.315 0.285
RESID 364 (Y): CA 59.970 59.970 58.915 1.055
RESID 364 (Y): CB 37.100 37.100 37.132 -0.032
RESID 364 (Y): H 8.470 8.470 8.120 0.350
RESID 365 (L): N 124.000 124.000 119.841 4.159
RESID 365 (L): HA 3.920 3.920 4.067 -0.147
RESID 365 (L): C 178.180 178.180 178.768 -0.588
RESID 365 (L): CA 57.050 57.050 56.407 0.643
RESID 365 (L): CB 41.930 41.930 41.614 0.316
RESID 365 (L): H 7.080 7.080 6.667 0.413
RESID 366 (A): N 123.150 123.150 122.267 0.883
RESID 366 (A): HA 3.790 3.790 3.983 -0.193
RESID 366 (A): C 179.610 179.610 179.528 0.082
RESID 366 (A): CA 55.910 55.910 54.834 1.075
RESID 366 (A): CB 18.450 18.450 18.273 0.177
RESID 366 (A): H 7.880 7.880 7.514 0.366
RESID 367 (E): N 116.750 116.750 118.034 -1.284
RESID 367 (E): HA 4.010 4.010 3.878 0.132
RESID 367 (E): C 177.910 177.910 179.002 -1.092
RESID 367 (E): CA 59.420 59.420 59.841 -0.421
RESID 367 (E): CB 29.620 29.620 29.677 -0.057
RESID 367 (E): H 8.100 8.100 8.205 -0.105
RESID 368 (S): N 115.480 115.480 114.405 1.075
RESID 368 (S): HA 4.060 4.060 4.234 -0.174
RESID 368 (S): C 176.360 176.360 176.474 -0.114
RESID 368 (S): CA 61.610 61.610 61.411 0.199
RESID 368 (S): CB 63.080 63.080 62.872 0.208
RESID 368 (S): H 7.520 7.520 7.564 -0.044
RESID 369 (I): N 121.710 121.710 123.009 -1.299
RESID 369 (I): HA 4.000 4.000 3.986 0.014
RESID 369 (I): C 178.000 178.000 178.093 -0.093
RESID 369 (I): CA 65.470 65.470 64.632 0.838
RESID 369 (I): CB 38.030 38.030 37.509 0.521
RESID 369 (I): H 8.400 8.400 7.360 1.040
RESID 370 (N): N 117.810 117.810 118.434 -0.624
RESID 370 (N): HA 4.290 4.290 4.393 -0.103
RESID 370 (N): C 179.730 179.730 177.254 2.476
RESID 370 (N): CA 57.340 57.340 56.895 0.445
RESID 370 (N): CB 38.280 38.280 38.131 0.149
RESID 370 (N): H 8.270 8.270 8.087 0.183
RESID 371 (K): N 121.220 121.220 120.483 0.737
RESID 371 (K): HA 4.090 4.090 3.956 0.134
RESID 371 (K): C 179.250 179.250 178.531 0.719
RESID 371 (K): CA 59.650 59.650 59.676 -0.026
RESID 371 (K): CB 31.730 31.730 32.386 -0.656
RESID 371 (K): H 7.960 7.960 7.868 0.092
RESID 372 (D): N 122.870 122.870 119.565 3.305
RESID 372 (D): HA 4.060 4.060 4.407 -0.347
RESID 372 (D): C 179.300 179.300 178.825 0.475
RESID 372 (D): CA 58.400 58.400 57.469 0.931
RESID 372 (D): CB 41.130 41.130 40.672 0.458
RESID 372 (D): H 7.920 7.920 7.727 0.193
RESID 373 (I): N 123.090 123.090 116.477 6.613
RESID 373 (I): HA 3.620 3.620 3.719 -0.099
RESID 373 (I): C 178.330 178.330 177.679 0.651
RESID 373 (I): CA 65.080 65.080 65.004 0.076
RESID 373 (I): CB 37.260 37.260 37.322 -0.062
RESID 373 (I): H 8.720 8.720 7.624 1.096
RESID 374 (E): N 120.550 120.550 120.623 -0.073
RESID 374 (E): HA 4.120 4.120 3.905 0.215
RESID 374 (E): C 179.740 179.740 178.893 0.847
RESID 374 (E): CA 59.570 59.570 59.718 -0.148
RESID 374 (E): CB 28.910 28.910 29.096 -0.186
RESID 374 (E): H 8.100 8.100 7.930 0.170
RESID 375 (E): N 122.040 122.040 120.061 1.979
RESID 375 (E): HA 4.140 4.140 4.036 0.104
RESID 375 (E): C 178.810 178.810 178.919 -0.109
RESID 375 (E): CA 59.830 59.830 59.292 0.538
RESID 375 (E): CB 29.220 29.220 29.700 -0.480
RESID 375 (E): H 8.060 8.060 7.736 0.324
RESID 376 (C): N 117.330 117.330 117.475 -0.145
RESID 376 (C): HA 3.960 3.960 4.129 -0.169
RESID 376 (C): C 176.540 176.540 176.905 -0.365
RESID 376 (C): CA 64.510 64.510 63.190 1.320
RESID 376 (C): CB 27.270 27.270 26.298 0.972
RESID 376 (C): H 8.130 8.130 7.944 0.186
RESID 377 (N): N 117.140 117.140 118.190 -1.050
RESID 377 (N): HA 4.290 4.290 4.328 -0.038
RESID 377 (N): C 176.980 176.980 177.149 -0.169
RESID 377 (N): CA 56.460 56.460 56.798 -0.338
RESID 377 (N): CB 38.440 38.440 38.621 -0.181
RESID 377 (N): H 8.430 8.430 7.884 0.546
RESID 378 (A): N 123.350 123.350 122.993 0.357
RESID 378 (A): HA 4.130 4.130 4.061 0.069
RESID 378 (A): C 180.510 180.510 179.637 0.873
RESID 378 (A): CA 55.120 55.120 55.127 -0.007
RESID 378 (A): CB 17.960 17.960 18.556 -0.596
RESID 378 (A): H 8.130 8.130 7.787 0.343
RESID 379 (I): N 120.880 120.880 119.328 1.552
RESID 379 (I): HA 3.680 3.680 3.694 -0.014
RESID 379 (I): C 178.260 178.260 178.512 -0.252
RESID 379 (I): CA 64.860 64.860 65.664 -0.804
RESID 379 (I): CB 38.080 38.080 38.043 0.037
RESID 379 (I): H 8.010 8.010 7.622 0.388
RESID 380 (I): N 119.970 119.970 119.696 0.274
RESID 380 (I): HA 3.430 3.430 3.729 -0.299
RESID 380 (I): C 177.660 177.660 177.996 -0.336
RESID 380 (I): CA 65.490 65.490 65.945 -0.455
RESID 380 (I): CB 38.060 38.060 37.614 0.446
RESID 380 (I): H 8.060 8.060 7.674 0.386
RESID 381 (E): N 118.640 118.640 120.100 -1.460
RESID 381 (E): HA 3.970 3.970 3.890 0.080
RESID 381 (E): C 178.440 178.440 178.762 -0.322
RESID 381 (E): CA 59.260 59.260 59.739 -0.479
RESID 381 (E): CB 29.570 29.570 29.559 0.011
RESID 381 (E): H 8.140 8.140 8.036 0.104
RESID 382 (Q): N 117.770 117.770 119.129 -1.359
RESID 382 (Q): HA 4.040 4.040 4.026 0.014
RESID 382 (Q): C 177.550 177.550 178.492 -0.942
RESID 382 (Q): CA 58.170 58.170 59.028 -0.858
RESID 382 (Q): CB 28.770 28.770 28.524 0.246
RESID 382 (Q): H 7.710 7.710 7.867 -0.157
RESID 383 (F): N 118.750 118.750 119.021 -0.271
RESID 383 (F): HA 4.490 4.490 4.188 0.302
RESID 383 (F): C 176.570 176.570 178.199 -1.629
RESID 383 (F): CA 59.360 59.360 62.530 -3.170
RESID 383 (F): CB 38.760 38.760 38.862 -0.102
RESID 383 (F): H 7.880 7.880 7.796 0.084
RESID 384 (I): N 118.200 118.200 120.151 -1.951
RESID 384 (I): HA 3.720 3.720 3.839 -0.119
RESID 384 (I): C 177.450 177.450 178.006 -0.556
RESID 384 (I): CA 64.280 64.280 64.936 -0.656
RESID 384 (I): CB 37.870 37.870 37.849 0.021
RESID 384 (I): H 7.950 7.950 7.803 0.147
RESID 385 (D): N 119.750 119.750 119.797 -0.047
RESID 385 (D): HA 4.440 4.440 4.371 0.069
RESID 385 (D): C 177.620 177.620 178.394 -0.774
RESID 385 (D): CA 56.500 56.500 57.346 -0.846
RESID 385 (D): CB 40.860 40.860 40.650 0.210
RESID 385 (D): H 7.840 7.840 8.106 -0.266
RESID 386 (Y): N 118.370 118.370 118.812 -0.442
RESID 386 (Y): HA 4.430 4.430 4.338 0.092
RESID 386 (Y): C 176.320 176.320 176.269 0.051
RESID 386 (Y): CA 58.940 58.940 60.847 -1.907
RESID 386 (Y): CB 38.440 38.440 39.581 -1.141
RESID 386 (Y): H 7.760 7.760 7.853 -0.093
RESID 387 (L): N 119.730 119.730 119.371 0.359
RESID 387 (L): HA 4.230 4.230 4.688 -0.458
RESID 387 (L): C 175.900 175.900 175.353 0.547
RESID 387 (L): CA 55.090 55.090 53.733 1.357
RESID 387 (L): CB 42.670 42.670 42.772 -0.102
RESID 387 (L): H 7.660 7.660 7.805 -0.145
N HA C CA CB H
RESID 281 (T): ----- 0.317 ----- -3.428 1.349 -----
RESID 283 (P): ----- -0.205 ----- 0.044 -0.127 -----
RESID 284 (I): -2.265 -0.447 -0.515 1.400 0.078 -0.149
RESID 285 (I): 0.619 -0.008 -1.402 -0.210 0.074 0.180
RESID 286 (E): 0.338 0.072 1.409 -0.273 -0.208 0.252
RESID 287 (L): 1.721 -0.051 -0.922 0.147 0.012 0.125
RESID 288 (S): 2.673 0.137 -1.156 -0.019 -0.533 0.057
RESID 289 (N): -1.953 -0.086 0.603 -0.288 -0.226 0.291
RESID 290 (T): -0.040 -0.100 -1.033 0.582 -0.089 -0.005
RESID 291 (A): 0.282 -0.084 -0.699 0.257 -0.417 0.681
RESID 292 (D): -1.500 0.015 -0.413 -0.218 -0.239 0.195
RESID 293 (K): -0.914 0.000 1.107 -0.589 -0.225 -0.007
RESID 294 (I): 2.679 -0.378 0.172 -0.464 0.398 0.405
RESID 295 (A): 1.130 -0.226 0.477 0.538 -0.500 0.710
RESID 296 (E): -0.886 -0.055 -1.015 0.158 0.172 -0.116
RESID 297 (G): -2.081 ----- -0.273 0.364 ----- -0.146
RESID 298 (N): -1.336 -0.002 -1.480 -0.004 -0.591 -0.127
RESID 299 (L): -2.956 -0.089 -1.796 -1.507 -0.365 0.355
RESID 300 (E): -2.930 0.021 0.116 -0.688 0.266 -0.648
RESID 301 (A): -0.294 -0.255 -1.743 0.313 -0.264 -0.474
RESID 302 (E): -3.521 -0.084 0.338 -1.120 -0.348 -0.523
RESID 303 (V): 3.703 0.097 ----- -0.629 -0.004 0.765
RESID 304 (P): ----- -0.145 ----- 0.975 -0.844 -----
RESID 305 (H): -9.331 0.035 -0.394 0.661 0.835 -0.627
RESID 306 (Q): -3.065 -0.135 -0.046 0.243 1.845 -0.650
RESID 307 (N): -0.429 0.014 -0.087 -0.469 -0.437 0.260
RESID 308 (R): -1.684 -0.138 ----- 0.423 2.054 -0.296
RESID 309 (A): ----- 0.226 -0.401 -0.877 -0.428 -----
RESID 310 (D): -1.365 0.026 -0.359 -0.770 0.974 -0.253
RESID 311 (E): 0.754 -0.185 -1.020 0.631 -1.731 1.260
RESID 312 (I): -0.642 -0.308 -0.708 0.383 -0.868 -0.168
RESID 313 (G): -0.927 ----- 0.017 -0.267 ----- -0.400
RESID 314 (I): -0.729 -0.059 1.508 -0.291 -0.378 -0.311
RESID 315 (L): 0.082 0.066 0.396 -0.193 -0.145 0.075
RESID 316 (A): 1.611 -0.124 0.089 0.806 1.468 0.895
RESID 317 (K): -1.443 -0.073 0.643 0.798 ----- 0.345
RESID 318 (S): 3.540 0.144 0.724 0.761 0.093 0.250
RESID 319 (I): 0.821 -0.051 -0.674 -0.128 -0.862 0.565
RESID 320 (E): 2.488 0.638 -0.528 -1.003 -1.549 0.367
RESID 321 (R): 0.629 -0.121 0.871 1.100 -0.386 0.189
RESID 322 (L): 2.027 -0.014 -0.689 0.549 0.138 0.037
RESID 323 (R): 2.062 -0.235 -0.182 0.914 0.280 0.883
RESID 324 (R): -2.418 -0.158 0.648 0.130 -0.294 0.574
RESID 325 (S): 1.485 -0.035 -0.564 0.522 -0.148 0.485
RESID 326 (L): 1.678 0.029 -1.065 0.561 0.452 0.412
RESID 327 (K): -0.032 -0.014 0.082 0.041 -0.156 0.632
RESID 328 (Q): -0.769 0.034 -0.689 -0.436 -0.442 0.170
RESID 329 (L): -0.878 0.166 0.837 0.260 0.865 -0.241
RESID 330 (A): 1.148 0.143 1.107 0.136 0.342 0.427
RESID 331 (D): 2.187 0.033 0.580 0.298 -0.573 0.847
RESID 332 (D): 0.942 0.115 0.570 0.137 -0.099 0.293
RESID 333 (R): 0.537 -0.040 -0.916 -0.877 -0.122 0.065
RESID 334 (T): 0.633 -0.115 0.098 0.330 0.449 0.243
RESID 335 (L): 0.691 0.098 0.917 0.080 0.133 0.245
RESID 336 (L): 1.397 0.148 0.919 -0.349 0.118 0.276
RESID 337 (M): -1.377 0.246 1.719 -1.153 -0.249 0.460
RESID 338 (A): 2.828 0.101 0.899 0.086 -0.102 0.351
RESID 339 (G): 0.087 ----- -0.923 -0.048 ----- 0.150
RESID 340 (V): -0.914 0.140 -0.813 -0.298 0.447 0.522
RESID 341 (S): -2.988 0.014 -0.822 -0.361 0.206 0.170
RESID 342 (H): -1.704 0.209 -0.297 -1.001 0.454 -0.028
RESID 343 (D): 0.337 0.041 -0.330 0.099 -0.538 0.676
RESID 344 (L): -1.641 0.247 -1.432 -0.740 1.825 0.421
RESID 345 (R): -3.980 0.010 0.403 -0.195 0.393 -0.401
RESID 346 (T): 0.313 -0.115 ----- 0.406 0.213 -0.140
RESID 347 (P): ----- -0.158 ----- 0.037 0.137 -----
RESID 348 (L): -4.164 0.041 -0.258 0.333 -0.314 -0.702
RESID 349 (T): 1.775 -0.068 -0.899 0.568 0.575 0.263
RESID 350 (R): 0.047 -0.114 1.458 2.101 1.402 -0.059
RESID 351 (I): 2.362 0.010 -0.804 0.527 0.230 0.206
RESID 352 (R): -0.550 -0.086 0.736 -0.158 -0.576 0.135
RESID 353 (L): 1.177 -0.272 0.550 -0.218 -0.426 0.538
RESID 354 (A): 1.870 -0.015 0.563 0.449 -0.547 0.072
RESID 355 (T): -2.893 -0.051 0.775 0.129 0.386 -0.012
RESID 356 (E): 0.870 -0.144 -0.198 -0.091 0.026 -0.209
RESID 357 (M): -1.216 0.169 -0.347 -1.193 -0.800 0.099
RESID 358 (M): -0.003 -0.252 -0.142 1.648 0.783 -0.534
RESID 359 (S): 1.016 -0.298 0.455 1.766 0.551 1.453
RESID 360 (E): 2.452 ----- ----- 0.020 0.102 -0.201
RESID 361 (Q): ----- 0.043 -0.695 0.458 -0.487 -----
RESID 362 (D): 0.493 0.555 0.513 0.795 0.341 0.126
RESID 363 (G): 1.362 ----- ----- 0.426 ----- -0.002
RESID 364 (Y): ----- 0.197 0.285 1.055 -0.032 0.350
RESID 365 (L): 4.159 -0.147 -0.588 0.643 0.316 0.413
RESID 366 (A): 0.883 -0.193 0.082 1.075 0.177 0.366
RESID 367 (E): -1.284 0.132 -1.092 -0.421 -0.057 -0.105
RESID 368 (S): 1.075 -0.174 -0.114 0.199 0.208 -0.044
RESID 369 (I): -1.299 0.014 -0.093 0.838 0.521 1.040
RESID 370 (N): -0.624 -0.103 2.476 0.445 0.149 0.183
RESID 371 (K): 0.737 0.134 0.719 -0.026 -0.656 0.092
RESID 372 (D): 3.305 -0.347 0.475 0.931 0.458 0.193
RESID 373 (I): 6.613 -0.099 0.651 0.076 -0.062 1.096
RESID 374 (E): -0.073 0.215 0.847 -0.148 -0.186 0.170
RESID 375 (E): 1.979 0.104 -0.109 0.538 -0.480 0.324
RESID 376 (C): -0.145 -0.169 -0.365 1.320 0.972 0.186
RESID 377 (N): -1.050 -0.038 -0.169 -0.338 -0.181 0.546
RESID 378 (A): 0.357 0.069 0.873 -0.007 -0.596 0.343
RESID 379 (I): 1.552 -0.014 -0.252 -0.804 0.037 0.388
RESID 380 (I): 0.274 -0.299 -0.336 -0.455 0.446 0.386
RESID 381 (E): -1.460 0.080 -0.322 -0.479 0.011 0.104
RESID 382 (Q): -1.359 0.014 -0.942 -0.858 0.246 -0.157
RESID 383 (F): -0.271 0.302 -1.629 -3.170 -0.102 0.084
RESID 384 (I): -1.951 -0.119 -0.556 -0.656 0.021 0.147
RESID 385 (D): -0.047 0.069 -0.774 -0.846 0.210 -0.266
RESID 386 (Y): -0.442 0.092 0.051 -1.907 -1.141 -0.093
RESID 387 (L): 0.359 -0.458 0.547 1.357 -0.102 -0.145
DATA CS_STAT_INFO N RMS: 2.076 ppm Count: 99 Average Difference: -0.003 +/- 2.087 ppm
DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 110 Average Difference: -0.013 +/- 0.214 ppm
DATA CS_STAT_INFO C RMS: 0.819 ppm Count: 97 Average Difference: 0.070 +/- 0.820 ppm
DATA CS_STAT_INFO CA RMS: 0.865 ppm Count: 107 Average Difference: 0.003 +/- 0.869 ppm
DATA CS_STAT_INFO CB RMS: 0.629 ppm Count: 102 Average Difference: -0.038 +/- 0.631 ppm
DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 100 Average Difference: -0.176 +/- 0.406 ppm
############################################################################
For conformer 2:
Atom Original Corrected SPARTA Difference
RESID 280 (I): HA 4.190 4.190 3.864 0.326
RESID 280 (I): CA 61.650 61.650 63.067 -1.417
RESID 280 (I): CB 38.520 38.520 36.663 1.857
RESID 281 (T): HA 4.340 4.340 3.974 0.366
RESID 281 (T): CA 62.680 62.680 66.624 -3.944
RESID 281 (T): CB 69.630 69.630 68.423 1.207
RESID 283 (P): HA 4.230 4.230 4.444 -0.214
RESID 283 (P): CA 65.940 65.940 65.786 0.154
RESID 283 (P): CB 30.730 30.730 30.862 -0.132
RESID 284 (I): N 115.670 115.670 118.815 -3.145
RESID 284 (I): HA 3.420 3.420 3.852 -0.432
RESID 284 (I): C 177.820 177.820 178.300 -0.480
RESID 284 (I): CA 65.540 65.540 63.746 1.794
RESID 284 (I): CB 36.810 36.810 36.865 -0.055
RESID 284 (I): H 7.300 7.300 7.100 0.200
RESID 285 (I): N 121.880 121.880 120.818 1.062
RESID 285 (I): HA 3.800 3.800 3.828 -0.028
RESID 285 (I): C 177.690 177.690 178.995 -1.305
RESID 285 (I): CA 62.880 62.880 63.189 -0.309
RESID 285 (I): CB 36.560 36.560 36.328 0.232
RESID 285 (I): H 7.880 7.880 7.706 0.174
RESID 286 (E): N 120.580 120.580 120.369 0.211
RESID 286 (E): HA 4.080 4.080 4.058 0.022
RESID 286 (E): C 180.980 180.980 179.548 1.432
RESID 286 (E): CA 59.630 59.630 59.846 -0.216
RESID 286 (E): CB 29.550 29.550 29.580 -0.030
RESID 286 (E): H 8.450 8.450 7.875 0.575
RESID 287 (L): N 121.340 121.340 119.522 1.818
RESID 287 (L): HA 4.010 4.010 4.060 -0.050
RESID 287 (L): C 178.030 178.030 179.015 -0.985
RESID 287 (L): CA 58.310 58.310 58.106 0.204
RESID 287 (L): CB 42.050 42.050 41.956 0.094
RESID 287 (L): H 8.490 8.490 8.006 0.484
RESID 288 (S): N 117.590 117.590 115.050 2.540
RESID 288 (S): HA 4.190 4.190 4.064 0.126
RESID 288 (S): C 175.660 175.660 176.759 -1.099
RESID 288 (S): CA 61.670 61.670 61.853 -0.183
RESID 288 (S): CB 62.490 62.490 62.956 -0.466
RESID 288 (S): H 8.330 8.330 8.235 0.095
RESID 289 (N): N 119.150 119.150 120.494 -1.344
RESID 289 (N): HA 4.450 4.450 4.533 -0.083
RESID 289 (N): C 178.480 178.480 177.889 0.591
RESID 289 (N): CA 55.870 55.870 56.193 -0.323
RESID 289 (N): CB 38.090 38.090 38.315 -0.225
RESID 289 (N): H 8.650 8.650 8.282 0.368
RESID 290 (T): N 117.650 117.650 117.148 0.502
RESID 290 (T): HA 3.830 3.830 3.963 -0.133
RESID 290 (T): C 175.030 175.030 176.026 -0.996
RESID 290 (T): CA 67.790 67.790 67.091 0.699
RESID 290 (T): CB 68.660 68.660 68.745 -0.085
RESID 290 (T): H 8.040 8.040 8.018 0.022
RESID 291 (A): N 124.470 124.470 124.394 0.076
RESID 291 (A): HA 3.850 3.850 3.940 -0.090
RESID 291 (A): C 178.470 178.470 179.228 -0.758
RESID 291 (A): CA 55.430 55.430 55.206 0.224
RESID 291 (A): CB 17.820 17.820 18.239 -0.419
RESID 291 (A): H 8.530 8.530 7.893 0.637
RESID 292 (D): N 117.560 117.560 119.070 -1.510
RESID 292 (D): HA 4.360 4.360 4.339 0.021
RESID 292 (D): C 178.420 178.420 178.797 -0.377
RESID 292 (D): CA 57.430 57.430 57.670 -0.240
RESID 292 (D): CB 40.130 40.130 40.354 -0.224
RESID 292 (D): H 8.290 8.290 7.999 0.291
RESID 293 (K): N 119.100 119.100 120.072 -0.972
RESID 293 (K): HA 4.010 4.010 4.302 -0.292
RESID 293 (K): C 180.170 180.170 179.006 1.164
RESID 293 (K): CA 59.020 59.020 59.240 -0.220
RESID 293 (K): CB 32.270 32.270 32.513 -0.243
RESID 293 (K): H 7.690 7.690 7.546 0.144
RESID 294 (I): N 122.510 122.510 119.817 2.693
RESID 294 (I): HA 3.690 3.690 4.040 -0.350
RESID 294 (I): C 178.920 178.920 178.711 0.209
RESID 294 (I): CA 64.400 64.400 64.823 -0.423
RESID 294 (I): CB 38.320 38.320 37.901 0.419
RESID 294 (I): H 8.220 8.220 7.718 0.502
RESID 295 (A): N 123.270 123.270 122.195 1.075
RESID 295 (A): HA 3.850 3.850 4.068 -0.218
RESID 295 (A): C 179.390 179.390 178.976 0.414
RESID 295 (A): CA 55.370 55.370 54.846 0.524
RESID 295 (A): CB 17.880 17.880 18.345 -0.465
RESID 295 (A): H 8.580 8.580 7.842 0.738
RESID 296 (E): N 115.530 115.530 116.405 -0.875
RESID 296 (E): HA 4.160 4.160 4.182 -0.022
RESID 296 (E): C 176.560 176.560 177.695 -1.135
RESID 296 (E): CA 56.400 56.400 56.419 -0.019
RESID 296 (E): CB 29.830 29.830 29.755 0.075
RESID 296 (E): H 7.680 7.680 7.768 -0.088
RESID 297 (G): N 105.910 105.910 107.722 -1.812
RESID 297 (G): C 174.160 174.160 174.356 -0.196
RESID 297 (G): CA 45.040 45.040 44.644 0.396
RESID 297 (G): H 7.820 7.820 7.981 -0.161
RESID 298 (N): N 120.260 120.260 121.137 -0.877
RESID 298 (N): HA 4.960 4.960 4.988 -0.028
RESID 298 (N): C 174.560 174.560 175.920 -1.360
RESID 298 (N): CA 51.800 51.800 51.638 0.162
RESID 298 (N): CB 36.750 36.750 37.406 -0.656
RESID 298 (N): H 8.070 8.070 8.098 -0.028
RESID 299 (L): N 119.750 119.750 122.669 -2.919
RESID 299 (L): HA 3.950 3.950 4.037 -0.087
RESID 299 (L): C 176.390 176.390 178.191 -1.801
RESID 299 (L): CA 56.250 56.250 57.673 -1.423
RESID 299 (L): CB 41.260 41.260 41.650 -0.390
RESID 299 (L): H 7.850 7.850 7.529 0.321
RESID 300 (E): N 114.210 114.210 117.618 -3.408
RESID 300 (E): HA 4.230 4.230 4.209 0.021
RESID 300 (E): C 176.050 176.050 176.153 -0.103
RESID 300 (E): CA 55.640 55.640 56.470 -0.830
RESID 300 (E): CB 29.410 29.410 29.396 0.014
RESID 300 (E): H 7.840 7.840 8.491 -0.651
RESID 301 (A): N 124.010 124.010 124.191 -0.181
RESID 301 (A): HA 3.880 3.880 4.140 -0.260
RESID 301 (A): C 175.390 175.390 177.022 -1.632
RESID 301 (A): CA 52.890 52.890 52.486 0.404
RESID 301 (A): CB 18.570 18.570 19.042 -0.472
RESID 301 (A): H 6.770 6.770 7.275 -0.505
RESID 302 (E): N 120.120 120.120 123.164 -3.044
RESID 302 (E): HA 4.080 4.080 4.214 -0.134
RESID 302 (E): C 176.510 176.510 176.314 0.196
RESID 302 (E): CA 55.150 55.150 56.113 -0.963
RESID 302 (E): CB 30.160 30.160 30.352 -0.192
RESID 302 (E): H 7.880 7.880 8.356 -0.476
RESID 303 (V): N 129.020 129.020 124.785 4.235
RESID 303 (V): HA 4.230 4.230 4.178 0.052
RESID 303 (V): CA 60.440 60.440 60.876 -0.436
RESID 303 (V): CB 31.760 31.760 31.951 -0.192
RESID 303 (V): H 8.890 8.890 8.184 0.706
RESID 304 (P): HA 4.400 4.400 4.520 -0.120
RESID 304 (P): CA 62.790 62.790 62.178 0.612
RESID 304 (P): CB 32.120 32.120 32.631 -0.511
RESID 305 (H): N 103.640 103.640 112.795 -9.155
RESID 305 (H): HA 4.210 4.210 4.215 -0.005
RESID 305 (H): C 175.590 175.590 177.006 -1.416
RESID 305 (H): CA 57.950 57.950 57.332 0.618
RESID 305 (H): CB 27.910 27.910 27.460 0.450
RESID 305 (H): H 7.780 7.780 8.331 -0.551
RESID 306 (Q): N 114.840 114.840 117.503 -2.663
RESID 306 (Q): HA 3.990 3.990 4.111 -0.121
RESID 306 (Q): C 176.290 176.290 176.456 -0.166
RESID 306 (Q): CA 58.680 58.680 58.487 0.193
RESID 306 (Q): CB 30.630 30.630 28.699 1.931
RESID 306 (Q): H 8.010 8.010 8.465 -0.455
RESID 307 (N): N 113.230 113.230 114.181 -0.951
RESID 307 (N): HA 4.640 4.640 4.724 -0.084
RESID 307 (N): C 175.610 175.610 175.571 0.039
RESID 307 (N): CA 52.800 52.800 53.439 -0.639
RESID 307 (N): CB 37.630 37.630 38.303 -0.673
RESID 307 (N): H 8.360 8.360 8.388 -0.028
RESID 308 (R): N 119.580 119.580 120.630 -1.050
RESID 308 (R): HA 4.140 4.140 4.280 -0.140
RESID 308 (R): CA 56.950 56.950 56.519 0.431
RESID 308 (R): CB 33.030 33.030 31.024 2.006
RESID 308 (R): H 7.160 7.160 7.390 -0.230
RESID 309 (A): HA 4.530 4.530 4.271 0.259
RESID 309 (A): C 176.610 176.610 177.091 -0.481
RESID 309 (A): CA 51.650 51.650 52.767 -1.117
RESID 309 (A): CB 18.830 18.830 19.141 -0.311
RESID 310 (D): N 117.680 117.680 118.843 -1.163
RESID 310 (D): HA 4.660 4.660 4.644 0.016
RESID 310 (D): C 176.740 176.740 177.086 -0.346
RESID 310 (D): CA 52.240 52.240 52.963 -0.723
RESID 310 (D): CB 41.580 41.580 40.648 0.932
RESID 310 (D): H 7.460 7.460 7.709 -0.249
RESID 311 (E): N 118.110 118.110 117.333 0.777
RESID 311 (E): HA 3.870 3.870 4.061 -0.191
RESID 311 (E): C 177.440 177.440 178.431 -0.991
RESID 311 (E): CA 60.460 60.460 59.822 0.638
RESID 311 (E): CB 27.660 27.660 29.396 -1.736
RESID 311 (E): H 9.910 9.910 8.661 1.249
RESID 312 (I): N 118.790 118.790 119.490 -0.700
RESID 312 (I): HA 3.570 3.570 3.875 -0.305
RESID 312 (I): C 177.460 177.460 178.152 -0.692
RESID 312 (I): CA 63.170 63.170 62.767 0.403
RESID 312 (I): CB 35.770 35.770 36.611 -0.841
RESID 312 (I): H 7.420 7.420 7.623 -0.203
RESID 313 (G): N 108.320 108.320 109.277 -0.957
RESID 313 (G): C 176.200 176.200 176.195 0.005
RESID 313 (G): CA 47.090 47.090 47.361 -0.271
RESID 313 (G): H 7.510 7.510 7.911 -0.401
RESID 314 (I): N 121.890 121.890 122.530 -0.640
RESID 314 (I): HA 3.630 3.630 3.695 -0.065
RESID 314 (I): C 179.070 179.070 177.564 1.506
RESID 314 (I): CA 64.750 64.750 65.005 -0.255
RESID 314 (I): CB 37.610 37.610 37.981 -0.371
RESID 314 (I): H 7.390 7.390 7.708 -0.318
RESID 315 (L): N 121.370 121.370 121.507 -0.137
RESID 315 (L): HA 4.120 4.120 4.070 0.050
RESID 315 (L): C 178.560 178.560 178.201 0.359
RESID 315 (L): CA 57.620 57.620 57.782 -0.162
RESID 315 (L): CB 41.490 41.490 41.549 -0.059
RESID 315 (L): H 7.770 7.770 7.902 -0.132
RESID 316 (A): N 123.480 123.480 121.639 1.841
RESID 316 (A): HA 3.840 3.840 3.936 -0.096
RESID 316 (A): C 179.700 179.700 179.511 0.189
RESID 316 (A): CA 56.180 56.180 55.493 0.687
RESID 316 (A): CB 19.870 19.870 18.336 1.534
RESID 316 (A): H 9.020 9.020 8.070 0.950
RESID 317 (K): N 116.890 116.890 118.505 -1.615
RESID 317 (K): HA 3.900 3.900 4.014 -0.114
RESID 317 (K): C 179.730 179.730 179.203 0.527
RESID 317 (K): CA 60.430 60.430 59.416 1.014
RESID 317 (K): H 8.320 8.320 8.004 0.316
RESID 318 (S): N 119.130 119.130 115.652 3.478
RESID 318 (S): HA 4.340 4.340 4.205 0.135
RESID 318 (S): C 177.430 177.430 176.714 0.716
RESID 318 (S): CA 62.630 62.630 61.785 0.846
RESID 318 (S): CB 63.050 63.050 62.956 0.094
RESID 318 (S): H 8.060 8.060 8.000 0.060
RESID 319 (I): N 124.020 124.020 122.772 1.248
RESID 319 (I): HA 3.640 3.640 3.670 -0.030
RESID 319 (I): C 177.190 177.190 177.936 -0.746
RESID 319 (I): CA 65.020 65.020 65.040 -0.020
RESID 319 (I): CB 36.790 36.790 37.633 -0.842
RESID 319 (I): H 8.250 8.250 7.645 0.605
RESID 320 (E): N 123.090 123.090 120.715 2.375
RESID 320 (E): HA 4.600 4.600 3.954 0.645
RESID 320 (E): C 178.190 178.190 178.642 -0.452
RESID 320 (E): CA 58.430 58.430 59.477 -1.047
RESID 320 (E): CB 27.700 27.700 29.219 -1.519
RESID 320 (E): H 8.390 8.390 8.086 0.304
RESID 321 (R): N 119.760 119.760 119.307 0.453
RESID 321 (R): HA 3.930 3.930 4.047 -0.117
RESID 321 (R): C 179.950 179.950 179.054 0.896
RESID 321 (R): CA 60.440 60.440 59.424 1.016
RESID 321 (R): CB 29.770 29.770 30.153 -0.383
RESID 321 (R): H 8.000 8.000 7.825 0.175
RESID 322 (L): N 121.360 121.360 119.595 1.765
RESID 322 (L): HA 4.020 4.020 3.953 0.067
RESID 322 (L): C 178.040 178.040 178.738 -0.698
RESID 322 (L): CA 58.550 58.550 57.922 0.628
RESID 322 (L): CB 41.650 41.650 41.454 0.196
RESID 322 (L): H 7.870 7.870 7.873 -0.003
RESID 323 (R): N 121.390 121.390 119.528 1.862
RESID 323 (R): HA 3.690 3.690 3.936 -0.246
RESID 323 (R): C 178.120 178.120 178.481 -0.361
RESID 323 (R): CA 60.630 60.630 59.769 0.861
RESID 323 (R): CB 30.230 30.230 29.981 0.249
RESID 323 (R): H 8.730 8.730 7.928 0.802
RESID 324 (R): N 116.720 116.720 118.468 -1.748
RESID 324 (R): HA 3.840 3.840 3.999 -0.159
RESID 324 (R): C 179.060 179.060 178.688 0.372
RESID 324 (R): CA 59.930 59.930 59.842 0.088
RESID 324 (R): CB 29.830 29.830 30.117 -0.287
RESID 324 (R): H 8.550 8.550 8.108 0.442
RESID 325 (S): N 117.600 117.600 116.287 1.313
RESID 325 (S): HA 4.120 4.120 4.361 -0.241
RESID 325 (S): C 176.050 176.050 176.649 -0.599
RESID 325 (S): CA 62.630 62.630 62.517 0.114
RESID 325 (S): CB 62.950 62.950 63.141 -0.191
RESID 325 (S): H 8.170 8.170 7.806 0.364
RESID 326 (L): N 123.730 123.730 121.966 1.764
RESID 326 (L): HA 3.990 3.990 3.924 0.066
RESID 326 (L): C 177.380 177.380 178.355 -0.975
RESID 326 (L): CA 58.580 58.580 58.084 0.496
RESID 326 (L): CB 42.190 42.190 41.667 0.523
RESID 326 (L): H 8.190 8.190 7.744 0.446
RESID 327 (K): N 119.170 119.170 119.345 -0.175
RESID 327 (K): HA 3.860 3.860 3.851 0.009
RESID 327 (K): C 179.050 179.050 179.007 0.043
RESID 327 (K): CA 59.700 59.700 59.861 -0.161
RESID 327 (K): CB 32.020 32.020 32.326 -0.306
RESID 327 (K): H 8.580 8.580 8.001 0.579
RESID 328 (Q): N 118.180 118.180 118.780 -0.600
RESID 328 (Q): HA 4.080 4.080 4.020 0.060
RESID 328 (Q): C 177.960 177.960 178.572 -0.612
RESID 328 (Q): CA 58.690 58.690 59.080 -0.390
RESID 328 (Q): CB 28.450 28.450 28.819 -0.369
RESID 328 (Q): H 8.080 8.080 7.949 0.131
RESID 329 (L): N 118.740 118.740 120.026 -1.286
RESID 329 (L): HA 4.150 4.150 3.930 0.220
RESID 329 (L): C 179.580 179.580 178.656 0.924
RESID 329 (L): CA 58.080 58.080 57.859 0.221
RESID 329 (L): CB 42.620 42.620 41.656 0.964
RESID 329 (L): H 7.680 7.680 7.969 -0.289
RESID 330 (A): N 123.330 123.330 122.018 1.312
RESID 330 (A): HA 4.050 4.050 3.913 0.137
RESID 330 (A): C 180.530 180.530 179.502 1.028
RESID 330 (A): CA 55.630 55.630 55.413 0.218
RESID 330 (A): CB 18.320 18.320 18.008 0.312
RESID 330 (A): H 8.390 8.390 7.906 0.484
RESID 331 (D): N 121.350 121.350 118.937 2.413
RESID 331 (D): HA 4.420 4.420 4.364 0.056
RESID 331 (D): C 179.100 179.100 178.437 0.663
RESID 331 (D): CA 57.430 57.430 57.568 -0.138
RESID 331 (D): CB 39.630 39.630 40.305 -0.675
RESID 331 (D): H 8.820 8.820 7.952 0.868
RESID 332 (D): N 121.570 121.570 120.321 1.249
RESID 332 (D): HA 4.490 4.490 4.367 0.123
RESID 332 (D): C 179.080 179.080 178.411 0.669
RESID 332 (D): CA 57.380 57.380 57.434 -0.054
RESID 332 (D): CB 40.440 40.440 40.697 -0.257
RESID 332 (D): H 8.420 8.420 8.185 0.235
RESID 333 (R): N 120.250 120.250 119.942 0.308
RESID 333 (R): HA 3.940 3.940 3.945 -0.005
RESID 333 (R): C 177.770 177.770 178.451 -0.681
RESID 333 (R): CA 58.790 58.790 59.695 -0.905
RESID 333 (R): CB 30.300 30.300 30.351 -0.051
RESID 333 (R): H 7.900 7.900 7.766 0.134
RESID 334 (T): N 115.160 115.160 116.261 -1.101
RESID 334 (T): HA 3.960 3.960 4.055 -0.095
RESID 334 (T): C 176.690 176.690 176.706 -0.016
RESID 334 (T): CA 66.430 66.430 67.305 -0.875
RESID 334 (T): CB 68.720 68.720 68.386 0.334
RESID 334 (T): H 7.940 7.940 7.640 0.300
RESID 335 (L): N 123.040 123.040 121.329 1.711
RESID 335 (L): HA 4.070 4.070 3.956 0.114
RESID 335 (L): C 180.040 180.040 178.653 1.387
RESID 335 (L): CA 57.690 57.690 57.872 -0.182
RESID 335 (L): CB 41.810 41.810 41.530 0.280
RESID 335 (L): H 7.860 7.860 7.802 0.058
RESID 336 (L): N 121.600 121.600 120.354 1.246
RESID 336 (L): HA 4.020 4.020 3.887 0.133
RESID 336 (L): C 179.360 179.360 178.471 0.889
RESID 336 (L): CA 57.900 57.900 58.271 -0.371
RESID 336 (L): CB 41.970 41.970 41.851 0.119
RESID 336 (L): H 8.180 8.180 8.005 0.175
RESID 337 (M): N 116.900 116.900 118.244 -1.344
RESID 337 (M): HA 4.110 4.110 3.902 0.208
RESID 337 (M): C 179.750 179.750 178.229 1.521
RESID 337 (M): CA 57.850 57.850 58.953 -1.103
RESID 337 (M): CB 32.200 32.200 32.406 -0.206
RESID 337 (M): H 8.160 8.160 7.656 0.504
RESID 338 (A): N 122.990 122.990 121.533 1.457
RESID 338 (A): HA 4.110 4.110 4.113 -0.003
RESID 338 (A): C 180.420 180.420 179.533 0.887
RESID 338 (A): CA 55.270 55.270 55.151 0.119
RESID 338 (A): CB 17.960 17.960 18.219 -0.259
RESID 338 (A): H 8.090 8.090 7.783 0.307
RESID 339 (G): N 106.980 106.980 106.920 0.060
RESID 339 (G): C 175.240 175.240 176.184 -0.944
RESID 339 (G): CA 47.190 47.190 47.282 -0.092
RESID 339 (G): H 8.070 8.070 8.029 0.041
RESID 340 (V): N 120.660 120.660 122.135 -1.475
RESID 340 (V): HA 3.780 3.780 3.633 0.147
RESID 340 (V): C 176.960 176.960 178.149 -1.189
RESID 340 (V): CA 65.620 65.620 65.785 -0.165
RESID 340 (V): CB 31.690 31.690 31.164 0.526
RESID 340 (V): H 8.100 8.100 7.705 0.395
RESID 341 (S): N 112.150 112.150 115.647 -3.497
RESID 341 (S): HA 4.000 4.000 4.002 -0.002
RESID 341 (S): C 175.860 175.860 176.736 -0.876
RESID 341 (S): CA 61.240 61.240 62.228 -0.988
RESID 341 (S): CB 63.260 63.260 62.825 0.435
RESID 341 (S): H 7.810 7.810 7.828 -0.018
RESID 342 (H): N 118.910 118.910 122.456 -3.546
RESID 342 (H): HA 4.440 4.440 4.248 0.192
RESID 342 (H): C 177.780 177.780 177.987 -0.207
RESID 342 (H): CA 59.160 59.160 60.003 -0.843
RESID 342 (H): CB 30.400 30.400 30.098 0.302
RESID 342 (H): H 7.830 7.830 8.004 -0.174
RESID 343 (D): N 120.590 120.590 120.207 0.383
RESID 343 (D): HA 4.440 4.440 4.399 0.041
RESID 343 (D): C 178.470 178.470 178.997 -0.527
RESID 343 (D): CA 57.500 57.500 57.433 0.067
RESID 343 (D): CB 39.880 39.880 40.491 -0.611
RESID 343 (D): H 8.580 8.580 8.031 0.549
RESID 344 (L): N 117.900 117.900 119.836 -1.936
RESID 344 (L): HA 4.190 4.190 3.959 0.231
RESID 344 (L): C 177.010 177.010 178.279 -1.269
RESID 344 (L): CA 56.810 56.810 57.445 -0.635
RESID 344 (L): CB 43.300 43.300 41.520 1.780
RESID 344 (L): H 8.300 8.300 7.948 0.352
RESID 345 (R): N 114.380 114.380 118.671 -4.291
RESID 345 (R): HA 3.930 3.930 3.875 0.055
RESID 345 (R): C 178.840 178.840 178.138 0.702
RESID 345 (R): CA 59.420 59.420 59.737 -0.317
RESID 345 (R): CB 30.210 30.210 29.907 0.303
RESID 345 (R): H 7.280 7.280 7.752 -0.472
RESID 346 (T): N 115.370 115.370 115.139 0.231
RESID 346 (T): HA 4.060 4.060 4.213 -0.153
RESID 346 (T): CA 68.800 68.800 68.142 0.658
RESID 346 (T): CB 66.590 66.590 66.449 0.141
RESID 346 (T): H 7.540 7.540 7.683 -0.143
RESID 347 (P): HA 4.090 4.090 4.296 -0.206
RESID 347 (P): CA 65.860 65.860 65.682 0.178
RESID 347 (P): CB 31.380 31.380 31.266 0.114
RESID 348 (L): N 114.830 114.830 118.899 -4.069
RESID 348 (L): HA 3.950 3.950 3.900 0.050
RESID 348 (L): C 179.120 179.120 179.005 0.115
RESID 348 (L): CA 58.450 58.450 58.276 0.174
RESID 348 (L): CB 41.320 41.320 41.385 -0.065
RESID 348 (L): H 6.970 6.970 7.625 -0.655
RESID 349 (T): N 116.230 116.230 114.881 1.349
RESID 349 (T): HA 3.880 3.880 3.880 -0.000
RESID 349 (T): C 176.100 176.100 176.895 -0.795
RESID 349 (T): CA 66.760 66.760 66.713 0.047
RESID 349 (T): CB 68.770 68.770 68.418 0.352
RESID 349 (T): H 8.090 8.090 7.927 0.163
RESID 350 (R): N 121.190 121.190 121.692 -0.502
RESID 350 (R): HA 3.970 3.970 4.012 -0.042
RESID 350 (R): C 180.130 180.130 178.753 1.377
RESID 350 (R): CA 61.030 61.030 59.686 1.344
RESID 350 (R): CB 31.080 31.080 30.045 1.035
RESID 350 (R): H 7.570 7.570 7.657 -0.087
RESID 351 (I): N 122.150 122.150 119.713 2.437
RESID 351 (I): HA 3.700 3.700 3.656 0.044
RESID 351 (I): C 177.070 177.070 177.808 -0.738
RESID 351 (I): CA 65.560 65.560 65.081 0.479
RESID 351 (I): CB 37.650 37.650 37.451 0.199
RESID 351 (I): H 8.060 8.060 7.911 0.149
RESID 352 (R): N 120.120 120.120 120.802 -0.682
RESID 352 (R): HA 3.930 3.930 4.030 -0.100
RESID 352 (R): C 179.580 179.580 178.916 0.664
RESID 352 (R): CA 59.340 59.340 59.628 -0.288
RESID 352 (R): CB 29.690 29.690 30.319 -0.629
RESID 352 (R): H 7.700 7.700 7.652 0.048
RESID 353 (L): N 119.970 119.970 118.514 1.456
RESID 353 (L): HA 4.000 4.000 4.281 -0.281
RESID 353 (L): C 179.600 179.600 179.070 0.530
RESID 353 (L): CA 57.910 57.910 57.511 0.399
RESID 353 (L): CB 41.430 41.430 41.974 -0.544
RESID 353 (L): H 8.260 8.260 7.865 0.395
RESID 354 (A): N 122.390 122.390 121.045 1.345
RESID 354 (A): HA 4.070 4.070 4.037 0.033
RESID 354 (A): C 180.620 180.620 179.726 0.894
RESID 354 (A): CA 55.270 55.270 54.886 0.384
RESID 354 (A): CB 18.030 18.030 18.528 -0.498
RESID 354 (A): H 7.850 7.850 7.870 -0.020
RESID 355 (T): N 107.540 107.540 112.059 -4.519
RESID 355 (T): HA 3.990 3.990 3.931 0.059
RESID 355 (T): C 177.250 177.250 177.228 0.022
RESID 355 (T): CA 64.970 64.970 65.998 -1.028
RESID 355 (T): CB 69.020 69.020 68.572 0.448
RESID 355 (T): H 7.930 7.930 8.024 -0.094
RESID 356 (E): N 120.380 120.380 120.617 -0.237
RESID 356 (E): HA 4.090 4.090 4.138 -0.048
RESID 356 (E): C 177.280 177.280 177.573 -0.293
RESID 356 (E): CA 58.020 58.020 58.331 -0.311
RESID 356 (E): CB 29.490 29.490 29.383 0.107
RESID 356 (E): H 7.380 7.380 7.538 -0.158
RESID 357 (M): N 115.510 115.510 115.960 -0.450
RESID 357 (M): HA 4.480 4.480 4.323 0.157
RESID 357 (M): C 176.140 176.140 176.458 -0.318
RESID 357 (M): CA 54.810 54.810 55.828 -1.018
RESID 357 (M): CB 32.660 32.660 33.473 -0.813
RESID 357 (M): H 7.480 7.480 7.440 0.040
RESID 358 (M): N 119.530 119.530 119.166 0.364
RESID 358 (M): HA 4.020 4.020 4.325 -0.305
RESID 358 (M): C 175.670 175.670 176.283 -0.613
RESID 358 (M): CA 57.430 57.430 55.551 1.879
RESID 358 (M): CB 33.860 33.860 32.700 1.160
RESID 358 (M): H 7.010 7.010 7.366 -0.356
RESID 359 (S): N 119.110 119.110 118.275 0.835
RESID 359 (S): HA 4.300 4.300 4.607 -0.307
RESID 359 (S): C 176.160 176.160 174.848 1.312
RESID 359 (S): CA 59.170 59.170 57.382 1.788
RESID 359 (S): CB 64.540 64.540 64.647 -0.107
RESID 359 (S): H 9.630 9.630 8.175 1.455
RESID 360 (E): N 124.090 124.090 120.813 3.277
RESID 360 (E): CA 58.880 58.880 59.025 -0.145
RESID 360 (E): CB 29.560 29.560 29.515 0.045
RESID 360 (E): H 8.810 8.810 8.881 -0.071
RESID 361 (Q): HA 4.220 4.220 4.192 0.028
RESID 361 (Q): C 176.370 176.370 177.339 -0.969
RESID 361 (Q): CA 58.440 58.440 58.126 0.314
RESID 361 (Q): CB 28.290 28.290 28.808 -0.518
RESID 362 (D): N 118.700 118.700 117.684 1.016
RESID 362 (D): HA 5.070 5.070 4.541 0.529
RESID 362 (D): C 176.740 176.740 176.283 0.457
RESID 362 (D): CA 53.710 53.710 53.038 0.673
RESID 362 (D): CB 40.980 40.980 40.597 0.383
RESID 362 (D): H 7.640 7.640 7.585 0.055
RESID 363 (G): N 110.410 110.410 108.869 1.541
RESID 363 (G): CA 47.890 47.890 47.308 0.582
RESID 363 (G): H 7.940 7.940 7.957 -0.017
RESID 364 (Y): HA 4.430 4.430 4.174 0.256
RESID 364 (Y): C 177.600 177.600 177.576 0.024
RESID 364 (Y): CA 59.970 59.970 59.720 0.250
RESID 364 (Y): CB 37.100 37.100 37.214 -0.114
RESID 364 (Y): H 8.470 8.470 8.045 0.425
RESID 365 (L): N 124.000 124.000 119.986 4.014
RESID 365 (L): HA 3.920 3.920 3.888 0.032
RESID 365 (L): C 178.180 178.180 178.733 -0.553
RESID 365 (L): CA 57.050 57.050 56.999 0.051
RESID 365 (L): CB 41.930 41.930 41.137 0.793
RESID 365 (L): H 7.080 7.080 6.781 0.299
RESID 366 (A): N 123.150 123.150 121.436 1.714
RESID 366 (A): HA 3.790 3.790 3.941 -0.151
RESID 366 (A): C 179.610 179.610 179.664 -0.054
RESID 366 (A): CA 55.910 55.910 54.987 0.923
RESID 366 (A): CB 18.450 18.450 17.956 0.494
RESID 366 (A): H 7.880 7.880 7.405 0.475
RESID 367 (E): N 116.750 116.750 118.967 -2.217
RESID 367 (E): HA 4.010 4.010 3.942 0.069
RESID 367 (E): C 177.910 177.910 179.138 -1.228
RESID 367 (E): CA 59.420 59.420 59.558 -0.138
RESID 367 (E): CB 29.620 29.620 29.434 0.186
RESID 367 (E): H 8.100 8.100 8.355 -0.255
RESID 368 (S): N 115.480 115.480 116.209 -0.729
RESID 368 (S): HA 4.060 4.060 4.214 -0.154
RESID 368 (S): C 176.360 176.360 176.597 -0.237
RESID 368 (S): CA 61.610 61.610 62.248 -0.638
RESID 368 (S): CB 63.080 63.080 63.142 -0.062
RESID 368 (S): H 7.520 7.520 7.562 -0.042
RESID 369 (I): N 121.710 121.710 122.390 -0.680
RESID 369 (I): HA 4.000 4.000 3.883 0.117
RESID 369 (I): C 178.000 178.000 177.716 0.284
RESID 369 (I): CA 65.470 65.470 64.904 0.565
RESID 369 (I): CB 38.030 38.030 37.596 0.434
RESID 369 (I): H 8.400 8.400 7.503 0.897
RESID 370 (N): N 117.810 117.810 118.632 -0.822
RESID 370 (N): HA 4.290 4.290 4.405 -0.115
RESID 370 (N): C 179.730 179.730 177.485 2.245
RESID 370 (N): CA 57.340 57.340 56.021 1.319
RESID 370 (N): CB 38.280 38.280 37.763 0.517
RESID 370 (N): H 8.270 8.270 8.235 0.035
RESID 371 (K): N 121.220 121.220 120.906 0.314
RESID 371 (K): HA 4.090 4.090 3.982 0.108
RESID 371 (K): C 179.250 179.250 178.626 0.624
RESID 371 (K): CA 59.650 59.650 59.681 -0.031
RESID 371 (K): CB 31.730 31.730 32.423 -0.693
RESID 371 (K): H 7.960 7.960 7.892 0.068
RESID 372 (D): N 122.870 122.870 119.707 3.163
RESID 372 (D): HA 4.060 4.060 4.431 -0.371
RESID 372 (D): C 179.300 179.300 178.881 0.419
RESID 372 (D): CA 58.400 58.400 57.471 0.929
RESID 372 (D): CB 41.130 41.130 40.524 0.606
RESID 372 (D): H 7.920 7.920 7.800 0.120
RESID 373 (I): N 123.090 123.090 120.143 2.947
RESID 373 (I): HA 3.620 3.620 3.653 -0.033
RESID 373 (I): C 178.330 178.330 177.955 0.375
RESID 373 (I): CA 65.080 65.080 65.407 -0.327
RESID 373 (I): CB 37.260 37.260 37.739 -0.479
RESID 373 (I): H 8.720 8.720 7.797 0.923
RESID 374 (E): N 120.550 120.550 119.378 1.172
RESID 374 (E): HA 4.120 4.120 3.906 0.214
RESID 374 (E): C 179.740 179.740 178.854 0.886
RESID 374 (E): CA 59.570 59.570 59.829 -0.259
RESID 374 (E): CB 28.910 28.910 29.210 -0.300
RESID 374 (E): H 8.100 8.100 7.997 0.103
RESID 375 (E): N 122.040 122.040 120.112 1.928
RESID 375 (E): HA 4.140 4.140 4.054 0.086
RESID 375 (E): C 178.810 178.810 178.840 -0.030
RESID 375 (E): CA 59.830 59.830 59.270 0.560
RESID 375 (E): CB 29.220 29.220 29.614 -0.394
RESID 375 (E): H 8.060 8.060 7.819 0.241
RESID 376 (C): N 117.330 117.330 117.842 -0.512
RESID 376 (C): HA 3.960 3.960 4.008 -0.049
RESID 376 (C): C 176.540 176.540 177.076 -0.536
RESID 376 (C): CA 64.510 64.510 64.423 0.087
RESID 376 (C): CB 27.270 27.270 27.515 -0.245
RESID 376 (C): H 8.130 8.130 8.010 0.120
RESID 377 (N): N 117.140 117.140 118.045 -0.905
RESID 377 (N): HA 4.290 4.290 4.428 -0.138
RESID 377 (N): C 176.980 176.980 177.450 -0.470
RESID 377 (N): CA 56.460 56.460 55.954 0.506
RESID 377 (N): CB 38.440 38.440 37.774 0.666
RESID 377 (N): H 8.430 8.430 7.888 0.542
RESID 378 (A): N 123.350 123.350 123.388 -0.038
RESID 378 (A): HA 4.130 4.130 4.068 0.062
RESID 378 (A): C 180.510 180.510 179.690 0.820
RESID 378 (A): CA 55.120 55.120 55.121 -0.001
RESID 378 (A): CB 17.960 17.960 18.367 -0.407
RESID 378 (A): H 8.130 8.130 7.880 0.250
RESID 379 (I): N 120.880 120.880 119.319 1.561
RESID 379 (I): HA 3.680 3.680 3.711 -0.031
RESID 379 (I): C 178.260 178.260 178.507 -0.247
RESID 379 (I): CA 64.860 64.860 65.673 -0.813
RESID 379 (I): CB 38.080 38.080 38.078 0.002
RESID 379 (I): H 8.010 8.010 7.717 0.293
RESID 380 (I): N 119.970 119.970 119.636 0.334
RESID 380 (I): HA 3.430 3.430 3.762 -0.332
RESID 380 (I): C 177.660 177.660 178.179 -0.519
RESID 380 (I): CA 65.490 65.490 65.745 -0.255
RESID 380 (I): CB 38.060 38.060 37.652 0.408
RESID 380 (I): H 8.060 8.060 7.658 0.402
RESID 381 (E): N 118.640 118.640 119.978 -1.338
RESID 381 (E): HA 3.970 3.970 3.963 0.007
RESID 381 (E): C 178.440 178.440 178.816 -0.376
RESID 381 (E): CA 59.260 59.260 59.810 -0.550
RESID 381 (E): CB 29.570 29.570 29.355 0.215
RESID 381 (E): H 8.140 8.140 8.075 0.065
RESID 382 (Q): N 117.770 117.770 119.127 -1.357
RESID 382 (Q): HA 4.040 4.040 4.015 0.025
RESID 382 (Q): C 177.550 177.550 178.617 -1.067
RESID 382 (Q): CA 58.170 58.170 58.969 -0.799
RESID 382 (Q): CB 28.770 28.770 28.700 0.070
RESID 382 (Q): H 7.710 7.710 7.842 -0.132
RESID 383 (F): N 118.750 118.750 119.060 -0.310
RESID 383 (F): HA 4.490 4.490 4.206 0.284
RESID 383 (F): C 176.570 176.570 178.068 -1.498
RESID 383 (F): CA 59.360 59.360 62.363 -3.003
RESID 383 (F): CB 38.760 38.760 38.730 0.030
RESID 383 (F): H 7.880 7.880 7.795 0.085
RESID 384 (I): N 118.200 118.200 120.824 -2.624
RESID 384 (I): HA 3.720 3.720 3.712 0.008
RESID 384 (I): C 177.450 177.450 178.378 -0.928
RESID 384 (I): CA 64.280 64.280 65.235 -0.955
RESID 384 (I): CB 37.870 37.870 37.864 0.006
RESID 384 (I): H 7.950 7.950 7.949 0.001
RESID 385 (D): N 119.750 119.750 119.434 0.316
RESID 385 (D): HA 4.440 4.440 4.421 0.019
RESID 385 (D): C 177.620 177.620 178.347 -0.727
RESID 385 (D): CA 56.500 56.500 57.362 -0.862
RESID 385 (D): CB 40.860 40.860 40.759 0.101
RESID 385 (D): H 7.840 7.840 7.994 -0.154
RESID 386 (Y): N 118.370 118.370 119.189 -0.819
RESID 386 (Y): HA 4.430 4.430 4.271 0.159
RESID 386 (Y): C 176.320 176.320 176.816 -0.496
RESID 386 (Y): CA 58.940 58.940 60.878 -1.938
RESID 386 (Y): CB 38.440 38.440 39.024 -0.584
RESID 386 (Y): H 7.760 7.760 7.871 -0.111
RESID 387 (L): N 119.730 119.730 118.658 1.072
RESID 387 (L): HA 4.230 4.230 4.344 -0.114
RESID 387 (L): C 175.900 175.900 177.850 -1.950
RESID 387 (L): CA 55.090 55.090 56.165 -1.075
RESID 387 (L): CB 42.670 42.670 43.016 -0.346
RESID 387 (L): H 7.660 7.660 7.955 -0.295
N HA C CA CB H
RESID 281 (T): ----- 0.366 ----- -3.944 1.207 -----
RESID 283 (P): ----- -0.214 ----- 0.154 -0.132 -----
RESID 284 (I): -3.145 -0.432 -0.480 1.794 -0.055 0.200
RESID 285 (I): 1.062 -0.028 -1.305 -0.309 0.232 0.174
RESID 286 (E): 0.211 0.022 1.432 -0.216 -0.030 0.575
RESID 287 (L): 1.818 -0.050 -0.985 0.204 0.094 0.484
RESID 288 (S): 2.540 0.126 -1.099 -0.183 -0.466 0.095
RESID 289 (N): -1.344 -0.083 0.591 -0.323 -0.225 0.368
RESID 290 (T): 0.502 -0.133 -0.996 0.699 -0.085 0.022
RESID 291 (A): 0.076 -0.090 -0.758 0.224 -0.419 0.637
RESID 292 (D): -1.510 0.021 -0.377 -0.240 -0.224 0.291
RESID 293 (K): -0.972 -0.292 1.164 -0.220 -0.243 0.144
RESID 294 (I): 2.693 -0.350 0.209 -0.423 0.419 0.502
RESID 295 (A): 1.075 -0.218 0.414 0.524 -0.465 0.738
RESID 296 (E): -0.875 -0.022 -1.135 -0.019 0.075 -0.088
RESID 297 (G): -1.812 ----- -0.196 0.396 ----- -0.161
RESID 298 (N): -0.877 -0.028 -1.360 0.162 -0.656 -0.028
RESID 299 (L): -2.919 -0.087 -1.801 -1.423 -0.390 0.321
RESID 300 (E): -3.408 0.021 -0.103 -0.830 0.014 -0.651
RESID 301 (A): -0.181 -0.260 -1.632 0.404 -0.472 -0.505
RESID 302 (E): -3.044 -0.134 0.196 -0.963 -0.192 -0.476
RESID 303 (V): 4.235 0.052 ----- -0.436 -0.192 0.706
RESID 304 (P): ----- -0.120 ----- 0.612 -0.511 -----
RESID 305 (H): -9.155 -0.005 -1.416 0.618 0.450 -0.551
RESID 306 (Q): -2.663 -0.121 -0.166 0.193 1.931 -0.455
RESID 307 (N): -0.951 -0.084 0.039 -0.639 -0.673 -0.028
RESID 308 (R): -1.050 -0.140 ----- 0.431 2.006 -0.230
RESID 309 (A): ----- 0.259 -0.481 -1.117 -0.311 -----
RESID 310 (D): -1.163 0.016 -0.346 -0.723 0.932 -0.249
RESID 311 (E): 0.777 -0.191 -0.991 0.638 -1.736 1.249
RESID 312 (I): -0.700 -0.305 -0.692 0.403 -0.841 -0.203
RESID 313 (G): -0.957 ----- 0.005 -0.271 ----- -0.401
RESID 314 (I): -0.640 -0.065 1.506 -0.255 -0.371 -0.318
RESID 315 (L): -0.137 0.050 0.359 -0.162 -0.059 -0.132
RESID 316 (A): 1.841 -0.096 0.189 0.687 1.534 0.950
RESID 317 (K): -1.615 -0.114 0.527 1.014 ----- 0.316
RESID 318 (S): 3.478 0.135 0.716 0.846 0.094 0.060
RESID 319 (I): 1.248 -0.030 -0.746 -0.020 -0.842 0.605
RESID 320 (E): 2.375 0.645 -0.452 -1.047 -1.519 0.304
RESID 321 (R): 0.453 -0.117 0.896 1.016 -0.383 0.175
RESID 322 (L): 1.765 0.067 -0.698 0.628 0.196 -0.003
RESID 323 (R): 1.862 -0.246 -0.361 0.861 0.249 0.802
RESID 324 (R): -1.748 -0.159 0.372 0.088 -0.287 0.442
RESID 325 (S): 1.313 -0.241 -0.599 0.114 -0.191 0.364
RESID 326 (L): 1.764 0.066 -0.975 0.496 0.523 0.446
RESID 327 (K): -0.175 0.009 0.043 -0.161 -0.306 0.579
RESID 328 (Q): -0.600 0.060 -0.612 -0.390 -0.369 0.131
RESID 329 (L): -1.286 0.220 0.924 0.221 0.964 -0.289
RESID 330 (A): 1.312 0.137 1.028 0.218 0.312 0.484
RESID 331 (D): 2.413 0.056 0.663 -0.138 -0.675 0.868
RESID 332 (D): 1.249 0.123 0.669 -0.054 -0.257 0.235
RESID 333 (R): 0.308 -0.005 -0.681 -0.905 -0.051 0.134
RESID 334 (T): -1.101 -0.095 -0.016 -0.875 0.334 0.300
RESID 335 (L): 1.711 0.114 1.387 -0.182 0.280 0.058
RESID 336 (L): 1.246 0.133 0.889 -0.371 0.119 0.175
RESID 337 (M): -1.344 0.208 1.521 -1.103 -0.206 0.504
RESID 338 (A): 1.457 -0.003 0.887 0.119 -0.259 0.307
RESID 339 (G): 0.060 ----- -0.944 -0.092 ----- 0.041
RESID 340 (V): -1.475 0.147 -1.189 -0.165 0.526 0.395
RESID 341 (S): -3.497 -0.002 -0.876 -0.988 0.435 -0.018
RESID 342 (H): -3.546 0.192 -0.207 -0.843 0.302 -0.174
RESID 343 (D): 0.383 0.041 -0.527 0.067 -0.611 0.549
RESID 344 (L): -1.936 0.231 -1.269 -0.635 1.780 0.352
RESID 345 (R): -4.291 0.055 0.702 -0.317 0.303 -0.472
RESID 346 (T): 0.231 -0.153 ----- 0.658 0.141 -0.143
RESID 347 (P): ----- -0.206 ----- 0.178 0.114 -----
RESID 348 (L): -4.069 0.050 0.115 0.174 -0.065 -0.655
RESID 349 (T): 1.349 -0.000 -0.795 0.047 0.352 0.163
RESID 350 (R): -0.502 -0.042 1.377 1.344 1.035 -0.087
RESID 351 (I): 2.437 0.044 -0.738 0.479 0.199 0.149
RESID 352 (R): -0.682 -0.100 0.664 -0.288 -0.629 0.048
RESID 353 (L): 1.456 -0.281 0.530 0.399 -0.544 0.395
RESID 354 (A): 1.345 0.033 0.894 0.384 -0.498 -0.020
RESID 355 (T): -4.519 0.059 0.022 -1.028 0.448 -0.094
RESID 356 (E): -0.237 -0.048 -0.293 -0.311 0.107 -0.158
RESID 357 (M): -0.450 0.157 -0.318 -1.018 -0.813 0.040
RESID 358 (M): 0.364 -0.305 -0.613 1.879 1.160 -0.356
RESID 359 (S): 0.835 -0.307 1.312 1.788 -0.107 1.455
RESID 360 (E): 3.277 ----- ----- -0.145 0.045 -0.071
RESID 361 (Q): ----- 0.028 -0.969 0.314 -0.518 -----
RESID 362 (D): 1.016 0.529 0.457 0.673 0.383 0.055
RESID 363 (G): 1.541 ----- ----- 0.582 ----- -0.017
RESID 364 (Y): ----- 0.256 0.024 0.250 -0.114 0.425
RESID 365 (L): 4.014 0.032 -0.553 0.051 0.793 0.299
RESID 366 (A): 1.714 -0.151 -0.054 0.923 0.494 0.475
RESID 367 (E): -2.217 0.069 -1.228 -0.138 0.186 -0.255
RESID 368 (S): -0.729 -0.154 -0.237 -0.638 -0.062 -0.042
RESID 369 (I): -0.680 0.117 0.284 0.565 0.434 0.897
RESID 370 (N): -0.822 -0.115 2.245 1.319 0.517 0.035
RESID 371 (K): 0.314 0.108 0.624 -0.031 -0.693 0.068
RESID 372 (D): 3.163 -0.371 0.419 0.929 0.606 0.120
RESID 373 (I): 2.947 -0.033 0.375 -0.327 -0.479 0.923
RESID 374 (E): 1.172 0.214 0.886 -0.259 -0.300 0.103
RESID 375 (E): 1.928 0.086 -0.030 0.560 -0.394 0.241
RESID 376 (C): -0.512 -0.049 -0.536 0.087 -0.245 0.120
RESID 377 (N): -0.905 -0.138 -0.470 0.506 0.666 0.542
RESID 378 (A): -0.038 0.062 0.820 -0.001 -0.407 0.250
RESID 379 (I): 1.561 -0.031 -0.247 -0.813 0.002 0.293
RESID 380 (I): 0.334 -0.332 -0.519 -0.255 0.408 0.402
RESID 381 (E): -1.338 0.007 -0.376 -0.550 0.215 0.065
RESID 382 (Q): -1.357 0.025 -1.067 -0.799 0.070 -0.132
RESID 383 (F): -0.310 0.284 -1.498 -3.003 0.030 0.085
RESID 384 (I): -2.624 0.008 -0.928 -0.955 0.006 0.001
RESID 385 (D): 0.316 0.019 -0.727 -0.862 0.101 -0.154
RESID 386 (Y): -0.819 0.159 -0.496 -1.938 -0.584 -0.111
RESID 387 (L): 1.072 -0.114 -1.950 -1.075 -0.346 -0.295
DATA CS_STAT_INFO N RMS: 2.069 ppm Count: 99 Average Difference: 0.094 +/- 2.078 ppm
DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 110 Average Difference: -0.014 +/- 0.209 ppm
DATA CS_STAT_INFO C RMS: 0.859 ppm Count: 97 Average Difference: 0.131 +/- 0.853 ppm
DATA CS_STAT_INFO CA RMS: 0.846 ppm Count: 107 Average Difference: 0.083 +/- 0.846 ppm
DATA CS_STAT_INFO CB RMS: 0.638 ppm Count: 102 Average Difference: -0.041 +/- 0.640 ppm
DATA CS_STAT_INFO HN RMS: 0.420 ppm Count: 100 Average Difference: -0.157 +/- 0.391 ppm
############################################################################
For conformer 3:
Atom Original Corrected SPARTA Difference
RESID 280 (I): HA 4.190 4.190 3.842 0.348
RESID 280 (I): CA 61.650 61.650 64.294 -2.644
RESID 280 (I): CB 38.520 38.520 37.831 0.689
RESID 281 (T): HA 4.340 4.340 4.032 0.308
RESID 281 (T): CA 62.680 62.680 66.314 -3.635
RESID 281 (T): CB 69.630 69.630 68.388 1.242
RESID 283 (P): HA 4.230 4.230 4.377 -0.147
RESID 283 (P): CA 65.940 65.940 65.656 0.284
RESID 283 (P): CB 30.730 30.730 30.738 -0.008
RESID 284 (I): N 115.670 115.670 119.061 -3.391
RESID 284 (I): HA 3.420 3.420 3.821 -0.401
RESID 284 (I): C 177.820 177.820 178.254 -0.434
RESID 284 (I): CA 65.540 65.540 63.766 1.774
RESID 284 (I): CB 36.810 36.810 36.894 -0.084
RESID 284 (I): H 7.300 7.300 7.089 0.211
RESID 285 (I): N 121.880 121.880 120.704 1.176
RESID 285 (I): HA 3.800 3.800 3.829 -0.029
RESID 285 (I): C 177.690 177.690 179.011 -1.321
RESID 285 (I): CA 62.880 62.880 63.254 -0.374
RESID 285 (I): CB 36.560 36.560 36.297 0.263
RESID 285 (I): H 7.880 7.880 7.805 0.075
RESID 286 (E): N 120.580 120.580 120.069 0.511
RESID 286 (E): HA 4.080 4.080 4.099 -0.019
RESID 286 (E): C 180.980 180.980 179.652 1.328
RESID 286 (E): CA 59.630 59.630 59.834 -0.204
RESID 286 (E): CB 29.550 29.550 29.489 0.060
RESID 286 (E): H 8.450 8.450 8.083 0.367
RESID 287 (L): N 121.340 121.340 119.590 1.750
RESID 287 (L): HA 4.010 4.010 4.079 -0.069
RESID 287 (L): C 178.030 178.030 179.058 -1.028
RESID 287 (L): CA 58.310 58.310 58.010 0.300
RESID 287 (L): CB 42.050 42.050 41.876 0.174
RESID 287 (L): H 8.490 8.490 7.963 0.527
RESID 288 (S): N 117.590 117.590 115.392 2.198
RESID 288 (S): HA 4.190 4.190 4.031 0.159
RESID 288 (S): C 175.660 175.660 176.792 -1.132
RESID 288 (S): CA 61.670 61.670 61.551 0.119
RESID 288 (S): CB 62.490 62.490 62.941 -0.451
RESID 288 (S): H 8.330 8.330 8.243 0.087
RESID 289 (N): N 119.150 119.150 121.089 -1.939
RESID 289 (N): HA 4.450 4.450 4.563 -0.113
RESID 289 (N): C 178.480 178.480 177.860 0.620
RESID 289 (N): CA 55.870 55.870 56.239 -0.369
RESID 289 (N): CB 38.090 38.090 38.416 -0.326
RESID 289 (N): H 8.650 8.650 8.271 0.379
RESID 290 (T): N 117.650 117.650 117.157 0.493
RESID 290 (T): HA 3.830 3.830 4.028 -0.198
RESID 290 (T): C 175.030 175.030 175.975 -0.945
RESID 290 (T): CA 67.790 67.790 66.375 1.415
RESID 290 (T): CB 68.660 68.660 68.359 0.301
RESID 290 (T): H 8.040 8.040 7.988 0.052
RESID 291 (A): N 124.470 124.470 124.179 0.291
RESID 291 (A): HA 3.850 3.850 3.931 -0.081
RESID 291 (A): C 178.470 178.470 179.102 -0.632
RESID 291 (A): CA 55.430 55.430 55.150 0.280
RESID 291 (A): CB 17.820 17.820 18.183 -0.363
RESID 291 (A): H 8.530 8.530 7.863 0.667
RESID 292 (D): N 117.560 117.560 119.011 -1.451
RESID 292 (D): HA 4.360 4.360 4.338 0.022
RESID 292 (D): C 178.420 178.420 178.794 -0.374
RESID 292 (D): CA 57.430 57.430 57.649 -0.219
RESID 292 (D): CB 40.130 40.130 40.338 -0.208
RESID 292 (D): H 8.290 8.290 8.006 0.284
RESID 293 (K): N 119.100 119.100 119.871 -0.771
RESID 293 (K): HA 4.010 4.010 4.008 0.002
RESID 293 (K): C 180.170 180.170 179.052 1.118
RESID 293 (K): CA 59.020 59.020 59.510 -0.490
RESID 293 (K): CB 32.270 32.270 32.441 -0.171
RESID 293 (K): H 7.690 7.690 7.529 0.161
RESID 294 (I): N 122.510 122.510 119.821 2.689
RESID 294 (I): HA 3.690 3.690 4.025 -0.335
RESID 294 (I): C 178.920 178.920 178.717 0.203
RESID 294 (I): CA 64.400 64.400 64.815 -0.415
RESID 294 (I): CB 38.320 38.320 37.881 0.439
RESID 294 (I): H 8.220 8.220 7.691 0.529
RESID 295 (A): N 123.270 123.270 122.147 1.123
RESID 295 (A): HA 3.850 3.850 4.071 -0.221
RESID 295 (A): C 179.390 179.390 178.978 0.412
RESID 295 (A): CA 55.370 55.370 54.841 0.529
RESID 295 (A): CB 17.880 17.880 18.345 -0.465
RESID 295 (A): H 8.580 8.580 7.813 0.767
RESID 296 (E): N 115.530 115.530 116.382 -0.852
RESID 296 (E): HA 4.160 4.160 4.185 -0.025
RESID 296 (E): C 176.560 176.560 177.693 -1.133
RESID 296 (E): CA 56.400 56.400 56.405 -0.005
RESID 296 (E): CB 29.830 29.830 29.773 0.057
RESID 296 (E): H 7.680 7.680 7.766 -0.086
RESID 297 (G): N 105.910 105.910 107.778 -1.868
RESID 297 (G): C 174.160 174.160 174.319 -0.159
RESID 297 (G): CA 45.040 45.040 44.592 0.448
RESID 297 (G): H 7.820 7.820 7.955 -0.135
RESID 298 (N): N 120.260 120.260 121.490 -1.230
RESID 298 (N): HA 4.960 4.960 4.961 -0.001
RESID 298 (N): C 174.560 174.560 176.055 -1.495
RESID 298 (N): CA 51.800 51.800 52.359 -0.559
RESID 298 (N): CB 36.750 36.750 37.937 -1.187
RESID 298 (N): H 8.070 8.070 8.072 -0.002
RESID 299 (L): N 119.750 119.750 122.614 -2.864
RESID 299 (L): HA 3.950 3.950 4.028 -0.078
RESID 299 (L): C 176.390 176.390 178.243 -1.853
RESID 299 (L): CA 56.250 56.250 57.703 -1.453
RESID 299 (L): CB 41.260 41.260 41.720 -0.460
RESID 299 (L): H 7.850 7.850 7.570 0.280
RESID 300 (E): N 114.210 114.210 117.103 -2.893
RESID 300 (E): HA 4.230 4.230 4.237 -0.007
RESID 300 (E): C 176.050 176.050 175.914 0.136
RESID 300 (E): CA 55.640 55.640 56.033 -0.393
RESID 300 (E): CB 29.410 29.410 29.089 0.321
RESID 300 (E): H 7.840 7.840 8.351 -0.511
RESID 301 (A): N 124.010 124.010 124.336 -0.326
RESID 301 (A): HA 3.880 3.880 4.159 -0.279
RESID 301 (A): C 175.390 175.390 177.011 -1.621
RESID 301 (A): CA 52.890 52.890 52.439 0.451
RESID 301 (A): CB 18.570 18.570 18.649 -0.079
RESID 301 (A): H 6.770 6.770 7.380 -0.610
RESID 302 (E): N 120.120 120.120 123.982 -3.862
RESID 302 (E): HA 4.080 4.080 4.207 -0.127
RESID 302 (E): C 176.510 176.510 176.027 0.483
RESID 302 (E): CA 55.150 55.150 56.010 -0.860
RESID 302 (E): CB 30.160 30.160 30.033 0.127
RESID 302 (E): H 7.880 7.880 8.426 -0.546
RESID 303 (V): N 129.020 129.020 125.444 3.576
RESID 303 (V): HA 4.230 4.230 4.224 0.006
RESID 303 (V): CA 60.440 60.440 59.576 0.864
RESID 303 (V): CB 31.760 31.760 31.443 0.317
RESID 303 (V): H 8.890 8.890 8.088 0.802
RESID 304 (P): HA 4.400 4.400 4.539 -0.139
RESID 304 (P): CA 62.790 62.790 61.787 1.003
RESID 304 (P): CB 32.120 32.120 33.158 -1.038
RESID 305 (H): N 103.640 103.640 111.282 -7.642
RESID 305 (H): HA 4.210 4.210 4.187 0.023
RESID 305 (H): C 175.590 175.590 176.672 -1.082
RESID 305 (H): CA 57.950 57.950 57.779 0.171
RESID 305 (H): CB 27.910 27.910 27.056 0.854
RESID 305 (H): H 7.780 7.780 8.408 -0.628
RESID 306 (Q): N 114.840 114.840 117.963 -3.123
RESID 306 (Q): HA 3.990 3.990 4.135 -0.145
RESID 306 (Q): C 176.290 176.290 176.676 -0.386
RESID 306 (Q): CA 58.680 58.680 58.158 0.522
RESID 306 (Q): CB 30.630 30.630 28.779 1.851
RESID 306 (Q): H 8.010 8.010 8.732 -0.722
RESID 307 (N): N 113.230 113.230 113.953 -0.723
RESID 307 (N): HA 4.640 4.640 4.606 0.034
RESID 307 (N): C 175.610 175.610 175.804 -0.194
RESID 307 (N): CA 52.800 52.800 53.457 -0.657
RESID 307 (N): CB 37.630 37.630 38.072 -0.442
RESID 307 (N): H 8.360 8.360 8.072 0.288
RESID 308 (R): N 119.580 119.580 121.286 -1.706
RESID 308 (R): HA 4.140 4.140 4.288 -0.148
RESID 308 (R): CA 56.950 56.950 56.457 0.493
RESID 308 (R): CB 33.030 33.030 30.976 2.054
RESID 308 (R): H 7.160 7.160 7.538 -0.378
RESID 309 (A): HA 4.530 4.530 4.283 0.247
RESID 309 (A): C 176.610 176.610 177.040 -0.430
RESID 309 (A): CA 51.650 51.650 52.679 -1.029
RESID 309 (A): CB 18.830 18.830 19.170 -0.340
RESID 310 (D): N 117.680 117.680 118.839 -1.159
RESID 310 (D): HA 4.660 4.660 4.642 0.018
RESID 310 (D): C 176.740 176.740 177.085 -0.345
RESID 310 (D): CA 52.240 52.240 52.905 -0.665
RESID 310 (D): CB 41.580 41.580 40.641 0.939
RESID 310 (D): H 7.460 7.460 7.699 -0.239
RESID 311 (E): N 118.110 118.110 117.324 0.786
RESID 311 (E): HA 3.870 3.870 4.060 -0.190
RESID 311 (E): C 177.440 177.440 178.400 -0.960
RESID 311 (E): CA 60.460 60.460 59.801 0.659
RESID 311 (E): CB 27.660 27.660 29.364 -1.704
RESID 311 (E): H 9.910 9.910 8.665 1.245
RESID 312 (I): N 118.790 118.790 119.426 -0.636
RESID 312 (I): HA 3.570 3.570 3.872 -0.302
RESID 312 (I): C 177.460 177.460 178.162 -0.702
RESID 312 (I): CA 63.170 63.170 62.806 0.364
RESID 312 (I): CB 35.770 35.770 36.627 -0.857
RESID 312 (I): H 7.420 7.420 7.605 -0.185
RESID 313 (G): N 108.320 108.320 109.194 -0.874
RESID 313 (G): C 176.200 176.200 176.182 0.018
RESID 313 (G): CA 47.090 47.090 47.361 -0.271
RESID 313 (G): H 7.510 7.510 7.892 -0.382
RESID 314 (I): N 121.890 121.890 122.523 -0.633
RESID 314 (I): HA 3.630 3.630 3.693 -0.063
RESID 314 (I): C 179.070 179.070 177.555 1.515
RESID 314 (I): CA 64.750 64.750 65.056 -0.306
RESID 314 (I): CB 37.610 37.610 38.001 -0.391
RESID 314 (I): H 7.390 7.390 7.691 -0.301
RESID 315 (L): N 121.370 121.370 121.392 -0.022
RESID 315 (L): HA 4.120 4.120 4.053 0.067
RESID 315 (L): C 178.560 178.560 178.157 0.403
RESID 315 (L): CA 57.620 57.620 57.793 -0.173
RESID 315 (L): CB 41.490 41.490 41.574 -0.084
RESID 315 (L): H 7.770 7.770 7.868 -0.098
RESID 316 (A): N 123.480 123.480 121.775 1.705
RESID 316 (A): HA 3.840 3.840 3.953 -0.113
RESID 316 (A): C 179.700 179.700 179.622 0.078
RESID 316 (A): CA 56.180 56.180 55.463 0.717
RESID 316 (A): CB 19.870 19.870 18.403 1.467
RESID 316 (A): H 9.020 9.020 7.984 1.036
RESID 317 (K): N 116.890 116.890 118.449 -1.559
RESID 317 (K): HA 3.900 3.900 3.990 -0.090
RESID 317 (K): C 179.730 179.730 179.127 0.603
RESID 317 (K): CA 60.430 60.430 59.507 0.923
RESID 317 (K): H 8.320 8.320 7.879 0.441
RESID 318 (S): N 119.130 119.130 115.589 3.541
RESID 318 (S): HA 4.340 4.340 4.192 0.148
RESID 318 (S): C 177.430 177.430 176.738 0.692
RESID 318 (S): CA 62.630 62.630 61.757 0.873
RESID 318 (S): CB 63.050 63.050 62.976 0.074
RESID 318 (S): H 8.060 8.060 7.965 0.095
RESID 319 (I): N 124.020 124.020 123.174 0.846
RESID 319 (I): HA 3.640 3.640 3.692 -0.052
RESID 319 (I): C 177.190 177.190 177.869 -0.679
RESID 319 (I): CA 65.020 65.020 65.121 -0.101
RESID 319 (I): CB 36.790 36.790 37.675 -0.885
RESID 319 (I): H 8.250 8.250 7.680 0.570
RESID 320 (E): N 123.090 123.090 120.678 2.412
RESID 320 (E): HA 4.600 4.600 3.963 0.637
RESID 320 (E): C 178.190 178.190 178.690 -0.500
RESID 320 (E): CA 58.430 58.430 59.476 -1.046
RESID 320 (E): CB 27.700 27.700 29.236 -1.536
RESID 320 (E): H 8.390 8.390 8.072 0.318
RESID 321 (R): N 119.760 119.760 119.099 0.661
RESID 321 (R): HA 3.930 3.930 3.964 -0.034
RESID 321 (R): C 179.950 179.950 178.771 1.179
RESID 321 (R): CA 60.440 60.440 59.680 0.760
RESID 321 (R): CB 29.770 29.770 30.203 -0.433
RESID 321 (R): H 8.000 8.000 7.892 0.108
RESID 322 (L): N 121.360 121.360 119.383 1.977
RESID 322 (L): HA 4.020 4.020 4.023 -0.003
RESID 322 (L): C 178.040 178.040 178.692 -0.652
RESID 322 (L): CA 58.550 58.550 58.004 0.546
RESID 322 (L): CB 41.650 41.650 41.513 0.138
RESID 322 (L): H 7.870 7.870 7.797 0.073
RESID 323 (R): N 121.390 121.390 119.521 1.869
RESID 323 (R): HA 3.690 3.690 3.935 -0.245
RESID 323 (R): C 178.120 178.120 178.499 -0.379
RESID 323 (R): CA 60.630 60.630 59.789 0.841
RESID 323 (R): CB 30.230 30.230 30.004 0.226
RESID 323 (R): H 8.730 8.730 7.923 0.807
RESID 324 (R): N 116.720 116.720 118.766 -2.046
RESID 324 (R): HA 3.840 3.840 3.985 -0.145
RESID 324 (R): C 179.060 179.060 178.714 0.346
RESID 324 (R): CA 59.930 59.930 59.866 0.064
RESID 324 (R): CB 29.830 29.830 30.028 -0.198
RESID 324 (R): H 8.550 8.550 8.179 0.371
RESID 325 (S): N 117.600 117.600 116.143 1.457
RESID 325 (S): HA 4.120 4.120 4.234 -0.114
RESID 325 (S): C 176.050 176.050 176.703 -0.653
RESID 325 (S): CA 62.630 62.630 62.242 0.388
RESID 325 (S): CB 62.950 62.950 62.999 -0.049
RESID 325 (S): H 8.170 8.170 7.802 0.368
RESID 326 (L): N 123.730 123.730 122.073 1.657
RESID 326 (L): HA 3.990 3.990 3.963 0.027
RESID 326 (L): C 177.380 177.380 178.491 -1.111
RESID 326 (L): CA 58.580 58.580 58.060 0.520
RESID 326 (L): CB 42.190 42.190 41.643 0.547
RESID 326 (L): H 8.190 8.190 7.826 0.364
RESID 327 (K): N 119.170 119.170 119.226 -0.056
RESID 327 (K): HA 3.860 3.860 3.864 -0.004
RESID 327 (K): C 179.050 179.050 179.047 0.003
RESID 327 (K): CA 59.700 59.700 59.727 -0.027
RESID 327 (K): CB 32.020 32.020 32.306 -0.286
RESID 327 (K): H 8.580 8.580 7.871 0.709
RESID 328 (Q): N 118.180 118.180 119.024 -0.844
RESID 328 (Q): HA 4.080 4.080 4.016 0.064
RESID 328 (Q): C 177.960 177.960 178.552 -0.592
RESID 328 (Q): CA 58.690 58.690 59.157 -0.467
RESID 328 (Q): CB 28.450 28.450 28.861 -0.411
RESID 328 (Q): H 8.080 8.080 7.981 0.099
RESID 329 (L): N 118.740 118.740 119.850 -1.110
RESID 329 (L): HA 4.150 4.150 3.951 0.199
RESID 329 (L): C 179.580 179.580 178.696 0.884
RESID 329 (L): CA 58.080 58.080 57.739 0.342
RESID 329 (L): CB 42.620 42.620 41.692 0.928
RESID 329 (L): H 7.680 7.680 7.992 -0.312
RESID 330 (A): N 123.330 123.330 122.248 1.082
RESID 330 (A): HA 4.050 4.050 3.922 0.128
RESID 330 (A): C 180.530 180.530 179.464 1.066
RESID 330 (A): CA 55.630 55.630 55.462 0.168
RESID 330 (A): CB 18.320 18.320 18.017 0.303
RESID 330 (A): H 8.390 8.390 7.952 0.438
RESID 331 (D): N 121.350 121.350 118.925 2.425
RESID 331 (D): HA 4.420 4.420 4.351 0.069
RESID 331 (D): C 179.100 179.100 178.443 0.657
RESID 331 (D): CA 57.430 57.430 57.622 -0.192
RESID 331 (D): CB 39.630 39.630 40.159 -0.529
RESID 331 (D): H 8.820 8.820 7.953 0.867
RESID 332 (D): N 121.570 121.570 120.486 1.084
RESID 332 (D): HA 4.490 4.490 4.368 0.122
RESID 332 (D): C 179.080 179.080 178.434 0.646
RESID 332 (D): CA 57.380 57.380 57.440 -0.060
RESID 332 (D): CB 40.440 40.440 40.672 -0.232
RESID 332 (D): H 8.420 8.420 8.193 0.227
RESID 333 (R): N 120.250 120.250 120.089 0.161
RESID 333 (R): HA 3.940 3.940 3.964 -0.024
RESID 333 (R): C 177.770 177.770 178.531 -0.761
RESID 333 (R): CA 58.790 58.790 59.671 -0.881
RESID 333 (R): CB 30.300 30.300 30.356 -0.056
RESID 333 (R): H 7.900 7.900 7.800 0.100
RESID 334 (T): N 115.160 115.160 116.509 -1.349
RESID 334 (T): HA 3.960 3.960 4.002 -0.042
RESID 334 (T): C 176.690 176.690 176.573 0.117
RESID 334 (T): CA 66.430 66.430 67.110 -0.680
RESID 334 (T): CB 68.720 68.720 68.702 0.018
RESID 334 (T): H 7.940 7.940 7.581 0.359
RESID 335 (L): N 123.040 123.040 121.593 1.447
RESID 335 (L): HA 4.070 4.070 3.953 0.117
RESID 335 (L): C 180.040 180.040 178.737 1.303
RESID 335 (L): CA 57.690 57.690 57.880 -0.190
RESID 335 (L): CB 41.810 41.810 41.632 0.178
RESID 335 (L): H 7.860 7.860 7.894 -0.034
RESID 336 (L): N 121.600 121.600 120.242 1.358
RESID 336 (L): HA 4.020 4.020 3.886 0.134
RESID 336 (L): C 179.360 179.360 178.460 0.900
RESID 336 (L): CA 57.900 57.900 58.236 -0.336
RESID 336 (L): CB 41.970 41.970 41.823 0.147
RESID 336 (L): H 8.180 8.180 7.985 0.195
RESID 337 (M): N 116.900 116.900 118.719 -1.819
RESID 337 (M): HA 4.110 4.110 3.868 0.242
RESID 337 (M): C 179.750 179.750 177.957 1.793
RESID 337 (M): CA 57.850 57.850 59.216 -1.366
RESID 337 (M): CB 32.200 32.200 32.454 -0.254
RESID 337 (M): H 8.160 8.160 7.632 0.528
RESID 338 (A): N 122.990 122.990 120.497 2.493
RESID 338 (A): HA 4.110 4.110 4.021 0.089
RESID 338 (A): C 180.420 180.420 179.524 0.896
RESID 338 (A): CA 55.270 55.270 55.322 -0.052
RESID 338 (A): CB 17.960 17.960 18.017 -0.057
RESID 338 (A): H 8.090 8.090 7.800 0.290
RESID 339 (G): N 106.980 106.980 106.908 0.072
RESID 339 (G): C 175.240 175.240 176.184 -0.944
RESID 339 (G): CA 47.190 47.190 47.198 -0.008
RESID 339 (G): H 8.070 8.070 7.963 0.107
RESID 340 (V): N 120.660 120.660 122.156 -1.496
RESID 340 (V): HA 3.780 3.780 3.599 0.181
RESID 340 (V): C 176.960 176.960 178.184 -1.224
RESID 340 (V): CA 65.620 65.620 66.545 -0.925
RESID 340 (V): CB 31.690 31.690 31.439 0.251
RESID 340 (V): H 8.100 8.100 7.755 0.345
RESID 341 (S): N 112.150 112.150 115.529 -3.379
RESID 341 (S): HA 4.000 4.000 4.034 -0.034
RESID 341 (S): C 175.860 175.860 176.640 -0.780
RESID 341 (S): CA 61.240 61.240 62.066 -0.825
RESID 341 (S): CB 63.260 63.260 62.976 0.284
RESID 341 (S): H 7.810 7.810 7.746 0.064
RESID 342 (H): N 118.910 118.910 121.199 -2.289
RESID 342 (H): HA 4.440 4.440 4.260 0.180
RESID 342 (H): C 177.780 177.780 178.041 -0.261
RESID 342 (H): CA 59.160 59.160 59.989 -0.829
RESID 342 (H): CB 30.400 30.400 30.077 0.323
RESID 342 (H): H 7.830 7.830 7.867 -0.037
RESID 343 (D): N 120.590 120.590 120.050 0.540
RESID 343 (D): HA 4.440 4.440 4.440 -0.000
RESID 343 (D): C 178.470 178.470 178.932 -0.462
RESID 343 (D): CA 57.500 57.500 57.318 0.182
RESID 343 (D): CB 39.880 39.880 40.418 -0.538
RESID 343 (D): H 8.580 8.580 7.999 0.581
RESID 344 (L): N 117.900 117.900 119.690 -1.790
RESID 344 (L): HA 4.190 4.190 3.978 0.212
RESID 344 (L): C 177.010 177.010 178.492 -1.482
RESID 344 (L): CA 56.810 56.810 57.511 -0.701
RESID 344 (L): CB 43.300 43.300 41.612 1.688
RESID 344 (L): H 8.300 8.300 7.976 0.324
RESID 345 (R): N 114.380 114.380 117.888 -3.508
RESID 345 (R): HA 3.930 3.930 3.898 0.032
RESID 345 (R): C 178.840 178.840 178.521 0.319
RESID 345 (R): CA 59.420 59.420 59.862 -0.442
RESID 345 (R): CB 30.210 30.210 29.732 0.478
RESID 345 (R): H 7.280 7.280 7.739 -0.459
RESID 346 (T): N 115.370 115.370 115.425 -0.055
RESID 346 (T): HA 4.060 4.060 4.214 -0.154
RESID 346 (T): CA 68.800 68.800 67.965 0.835
RESID 346 (T): CB 66.590 66.590 66.569 0.021
RESID 346 (T): H 7.540 7.540 7.617 -0.077
RESID 347 (P): HA 4.090 4.090 4.307 -0.217
RESID 347 (P): CA 65.860 65.860 65.633 0.227
RESID 347 (P): CB 31.380 31.380 31.284 0.096
RESID 348 (L): N 114.830 114.830 119.032 -4.202
RESID 348 (L): HA 3.950 3.950 3.913 0.037
RESID 348 (L): C 179.120 179.120 179.406 -0.286
RESID 348 (L): CA 58.450 58.450 58.100 0.350
RESID 348 (L): CB 41.320 41.320 41.645 -0.325
RESID 348 (L): H 6.970 6.970 7.743 -0.773
RESID 349 (T): N 116.230 116.230 114.263 1.967
RESID 349 (T): HA 3.880 3.880 3.903 -0.023
RESID 349 (T): C 176.100 176.100 176.749 -0.649
RESID 349 (T): CA 66.760 66.760 66.749 0.011
RESID 349 (T): CB 68.770 68.770 68.366 0.404
RESID 349 (T): H 8.090 8.090 7.969 0.121
RESID 350 (R): N 121.190 121.190 122.328 -1.138
RESID 350 (R): HA 3.970 3.970 4.038 -0.068
RESID 350 (R): C 180.130 180.130 178.659 1.471
RESID 350 (R): CA 61.030 61.030 59.554 1.476
RESID 350 (R): CB 31.080 31.080 29.977 1.103
RESID 350 (R): H 7.570 7.570 7.561 0.009
RESID 351 (I): N 122.150 122.150 119.673 2.477
RESID 351 (I): HA 3.700 3.700 3.616 0.084
RESID 351 (I): C 177.070 177.070 177.759 -0.689
RESID 351 (I): CA 65.560 65.560 65.174 0.386
RESID 351 (I): CB 37.650 37.650 37.575 0.075
RESID 351 (I): H 8.060 8.060 7.824 0.236
RESID 352 (R): N 120.120 120.120 120.486 -0.366
RESID 352 (R): HA 3.930 3.930 4.031 -0.101
RESID 352 (R): C 179.580 179.580 178.986 0.594
RESID 352 (R): CA 59.340 59.340 59.475 -0.135
RESID 352 (R): CB 29.690 29.690 30.211 -0.521
RESID 352 (R): H 7.700 7.700 7.671 0.029
RESID 353 (L): N 119.970 119.970 119.376 0.594
RESID 353 (L): HA 4.000 4.000 3.983 0.017
RESID 353 (L): C 179.600 179.600 178.754 0.846
RESID 353 (L): CA 57.910 57.910 57.666 0.244
RESID 353 (L): CB 41.430 41.430 41.873 -0.443
RESID 353 (L): H 8.260 8.260 7.820 0.440
RESID 354 (A): N 122.390 122.390 120.535 1.855
RESID 354 (A): HA 4.070 4.070 3.993 0.077
RESID 354 (A): C 180.620 180.620 179.429 1.191
RESID 354 (A): CA 55.270 55.270 55.159 0.111
RESID 354 (A): CB 18.030 18.030 18.470 -0.439
RESID 354 (A): H 7.850 7.850 7.895 -0.045
RESID 355 (T): N 107.540 107.540 110.546 -3.006
RESID 355 (T): HA 3.990 3.990 4.027 -0.037
RESID 355 (T): C 177.250 177.250 176.207 1.043
RESID 355 (T): CA 64.970 64.970 65.295 -0.325
RESID 355 (T): CB 69.020 69.020 68.340 0.680
RESID 355 (T): H 7.930 7.930 7.973 -0.043
RESID 356 (E): N 120.380 120.380 118.612 1.768
RESID 356 (E): HA 4.090 4.090 4.238 -0.148
RESID 356 (E): C 177.280 177.280 177.479 -0.199
RESID 356 (E): CA 58.020 58.020 57.462 0.558
RESID 356 (E): CB 29.490 29.490 29.617 -0.127
RESID 356 (E): H 7.380 7.380 7.521 -0.141
RESID 357 (M): N 115.510 115.510 117.051 -1.541
RESID 357 (M): HA 4.480 4.480 4.288 0.192
RESID 357 (M): C 176.140 176.140 176.896 -0.756
RESID 357 (M): CA 54.810 54.810 56.267 -1.457
RESID 357 (M): CB 32.660 32.660 33.600 -0.940
RESID 357 (M): H 7.480 7.480 7.390 0.090
RESID 358 (M): N 119.530 119.530 119.138 0.392
RESID 358 (M): HA 4.020 4.020 4.286 -0.266
RESID 358 (M): C 175.670 175.670 175.912 -0.242
RESID 358 (M): CA 57.430 57.430 55.981 1.449
RESID 358 (M): CB 33.860 33.860 33.003 0.857
RESID 358 (M): H 7.010 7.010 7.401 -0.391
RESID 359 (S): N 119.110 119.110 118.220 0.890
RESID 359 (S): HA 4.300 4.300 4.565 -0.265
RESID 359 (S): C 176.160 176.160 175.683 0.477
RESID 359 (S): CA 59.170 59.170 57.730 1.440
RESID 359 (S): CB 64.540 64.540 64.238 0.302
RESID 359 (S): H 9.630 9.630 8.202 1.428
RESID 360 (E): N 124.090 124.090 121.612 2.478
RESID 360 (E): CA 58.880 58.880 59.019 -0.139
RESID 360 (E): CB 29.560 29.560 29.249 0.311
RESID 360 (E): H 8.810 8.810 9.031 -0.221
RESID 361 (Q): HA 4.220 4.220 4.198 0.022
RESID 361 (Q): C 176.370 176.370 176.914 -0.544
RESID 361 (Q): CA 58.440 58.440 58.084 0.355
RESID 361 (Q): CB 28.290 28.290 28.711 -0.421
RESID 362 (D): N 118.700 118.700 117.910 0.790
RESID 362 (D): HA 5.070 5.070 4.499 0.571
RESID 362 (D): C 176.740 176.740 176.210 0.530
RESID 362 (D): CA 53.710 53.710 52.974 0.736
RESID 362 (D): CB 40.980 40.980 40.705 0.275
RESID 362 (D): H 7.640 7.640 7.550 0.090
RESID 363 (G): N 110.410 110.410 109.117 1.293
RESID 363 (G): CA 47.890 47.890 47.356 0.534
RESID 363 (G): H 7.940 7.940 8.106 -0.166
RESID 364 (Y): HA 4.430 4.430 4.304 0.126
RESID 364 (Y): C 177.600 177.600 177.956 -0.356
RESID 364 (Y): CA 59.970 59.970 59.115 0.855
RESID 364 (Y): CB 37.100 37.100 36.675 0.425
RESID 364 (Y): H 8.470 8.470 8.141 0.329
RESID 365 (L): N 124.000 124.000 119.789 4.211
RESID 365 (L): HA 3.920 3.920 3.971 -0.051
RESID 365 (L): C 178.180 178.180 178.702 -0.522
RESID 365 (L): CA 57.050 57.050 56.801 0.249
RESID 365 (L): CB 41.930 41.930 41.175 0.755
RESID 365 (L): H 7.080 7.080 7.144 -0.064
RESID 366 (A): N 123.150 123.150 122.076 1.074
RESID 366 (A): HA 3.790 3.790 3.966 -0.176
RESID 366 (A): C 179.610 179.610 179.609 0.001
RESID 366 (A): CA 55.910 55.910 54.803 1.107
RESID 366 (A): CB 18.450 18.450 18.223 0.227
RESID 366 (A): H 7.880 7.880 7.466 0.414
RESID 367 (E): N 116.750 116.750 118.420 -1.670
RESID 367 (E): HA 4.010 4.010 3.977 0.033
RESID 367 (E): C 177.910 177.910 179.217 -1.307
RESID 367 (E): CA 59.420 59.420 59.733 -0.313
RESID 367 (E): CB 29.620 29.620 29.417 0.203
RESID 367 (E): H 8.100 8.100 8.584 -0.484
RESID 368 (S): N 115.480 115.480 115.939 -0.459
RESID 368 (S): HA 4.060 4.060 4.217 -0.157
RESID 368 (S): C 176.360 176.360 176.734 -0.374
RESID 368 (S): CA 61.610 61.610 61.726 -0.116
RESID 368 (S): CB 63.080 63.080 62.972 0.108
RESID 368 (S): H 7.520 7.520 7.476 0.044
RESID 369 (I): N 121.710 121.710 122.143 -0.433
RESID 369 (I): HA 4.000 4.000 3.963 0.037
RESID 369 (I): C 178.000 178.000 177.786 0.214
RESID 369 (I): CA 65.470 65.470 64.853 0.617
RESID 369 (I): CB 38.030 38.030 37.568 0.462
RESID 369 (I): H 8.400 8.400 7.431 0.969
RESID 370 (N): N 117.810 117.810 118.705 -0.895
RESID 370 (N): HA 4.290 4.290 4.406 -0.116
RESID 370 (N): C 179.730 179.730 177.500 2.230
RESID 370 (N): CA 57.340 57.340 56.299 1.041
RESID 370 (N): CB 38.280 38.280 38.000 0.280
RESID 370 (N): H 8.270 8.270 8.205 0.065
RESID 371 (K): N 121.220 121.220 120.742 0.478
RESID 371 (K): HA 4.090 4.090 3.989 0.101
RESID 371 (K): C 179.250 179.250 178.578 0.672
RESID 371 (K): CA 59.650 59.650 59.633 0.017
RESID 371 (K): CB 31.730 31.730 32.416 -0.686
RESID 371 (K): H 7.960 7.960 7.918 0.042
RESID 372 (D): N 122.870 122.870 119.359 3.511
RESID 372 (D): HA 4.060 4.060 4.417 -0.357
RESID 372 (D): C 179.300 179.300 178.861 0.439
RESID 372 (D): CA 58.400 58.400 57.460 0.940
RESID 372 (D): CB 41.130 41.130 40.722 0.408
RESID 372 (D): H 7.920 7.920 7.729 0.192
RESID 373 (I): N 123.090 123.090 116.862 6.228
RESID 373 (I): HA 3.620 3.620 3.732 -0.112
RESID 373 (I): C 178.330 178.330 177.789 0.541
RESID 373 (I): CA 65.080 65.080 64.830 0.250
RESID 373 (I): CB 37.260 37.260 37.581 -0.321
RESID 373 (I): H 8.720 8.720 7.706 1.014
RESID 374 (E): N 120.550 120.550 120.695 -0.145
RESID 374 (E): HA 4.120 4.120 3.958 0.162
RESID 374 (E): C 179.740 179.740 179.308 0.432
RESID 374 (E): CA 59.570 59.570 59.774 -0.204
RESID 374 (E): CB 28.910 28.910 28.932 -0.022
RESID 374 (E): H 8.100 8.100 7.965 0.135
RESID 375 (E): N 122.040 122.040 119.884 2.156
RESID 375 (E): HA 4.140 4.140 4.057 0.083
RESID 375 (E): C 178.810 178.810 179.099 -0.289
RESID 375 (E): CA 59.830 59.830 59.232 0.598
RESID 375 (E): CB 29.220 29.220 29.470 -0.250
RESID 375 (E): H 8.060 8.060 7.832 0.228
RESID 376 (C): N 117.330 117.330 117.904 -0.574
RESID 376 (C): HA 3.960 3.960 4.065 -0.105
RESID 376 (C): C 176.540 176.540 176.709 -0.169
RESID 376 (C): CA 64.510 64.510 64.291 0.219
RESID 376 (C): CB 27.270 27.270 27.297 -0.027
RESID 376 (C): H 8.130 8.130 7.955 0.175
RESID 377 (N): N 117.140 117.140 118.704 -1.564
RESID 377 (N): HA 4.290 4.290 4.413 -0.123
RESID 377 (N): C 176.980 176.980 177.224 -0.244
RESID 377 (N): CA 56.460 56.460 56.511 -0.051
RESID 377 (N): CB 38.440 38.440 38.602 -0.162
RESID 377 (N): H 8.430 8.430 7.903 0.527
RESID 378 (A): N 123.350 123.350 122.868 0.482
RESID 378 (A): HA 4.130 4.130 4.063 0.067
RESID 378 (A): C 180.510 180.510 179.714 0.796
RESID 378 (A): CA 55.120 55.120 55.035 0.085
RESID 378 (A): CB 17.960 17.960 18.544 -0.584
RESID 378 (A): H 8.130 8.130 7.719 0.411
RESID 379 (I): N 120.880 120.880 119.182 1.698
RESID 379 (I): HA 3.680 3.680 3.596 0.084
RESID 379 (I): C 178.260 178.260 178.070 0.190
RESID 379 (I): CA 64.860 64.860 65.653 -0.793
RESID 379 (I): CB 38.080 38.080 37.953 0.127
RESID 379 (I): H 8.010 8.010 7.653 0.357
RESID 380 (I): N 119.970 119.970 120.041 -0.071
RESID 380 (I): HA 3.430 3.430 3.753 -0.323
RESID 380 (I): C 177.660 177.660 178.121 -0.461
RESID 380 (I): CA 65.490 65.490 65.880 -0.390
RESID 380 (I): CB 38.060 38.060 37.657 0.403
RESID 380 (I): H 8.060 8.060 7.715 0.345
RESID 381 (E): N 118.640 118.640 119.834 -1.194
RESID 381 (E): HA 3.970 3.970 3.897 0.073
RESID 381 (E): C 178.440 178.440 178.741 -0.301
RESID 381 (E): CA 59.260 59.260 59.870 -0.611
RESID 381 (E): CB 29.570 29.570 29.400 0.170
RESID 381 (E): H 8.140 8.140 8.004 0.136
RESID 382 (Q): N 117.770 117.770 119.381 -1.611
RESID 382 (Q): HA 4.040 4.040 4.021 0.019
RESID 382 (Q): C 177.550 177.550 178.454 -0.904
RESID 382 (Q): CA 58.170 58.170 58.822 -0.652
RESID 382 (Q): CB 28.770 28.770 28.509 0.262
RESID 382 (Q): H 7.710 7.710 7.779 -0.069
RESID 383 (F): N 118.750 118.750 118.679 0.071
RESID 383 (F): HA 4.490 4.490 4.229 0.261
RESID 383 (F): C 176.570 176.570 178.098 -1.528
RESID 383 (F): CA 59.360 59.360 62.386 -3.026
RESID 383 (F): CB 38.760 38.760 38.867 -0.107
RESID 383 (F): H 7.880 7.880 7.762 0.118
RESID 384 (I): N 118.200 118.200 120.562 -2.362
RESID 384 (I): HA 3.720 3.720 3.755 -0.035
RESID 384 (I): C 177.450 177.450 178.340 -0.890
RESID 384 (I): CA 64.280 64.280 64.941 -0.661
RESID 384 (I): CB 37.870 37.870 37.796 0.074
RESID 384 (I): H 7.950 7.950 7.929 0.021
RESID 385 (D): N 119.750 119.750 119.972 -0.222
RESID 385 (D): HA 4.440 4.440 4.398 0.042
RESID 385 (D): C 177.620 177.620 178.066 -0.446
RESID 385 (D): CA 56.500 56.500 57.379 -0.879
RESID 385 (D): CB 40.860 40.860 40.557 0.303
RESID 385 (D): H 7.840 7.840 7.908 -0.068
RESID 386 (Y): N 118.370 118.370 119.083 -0.713
RESID 386 (Y): HA 4.430 4.430 4.256 0.174
RESID 386 (Y): C 176.320 176.320 176.809 -0.489
RESID 386 (Y): CA 58.940 58.940 61.020 -2.080
RESID 386 (Y): CB 38.440 38.440 39.129 -0.689
RESID 386 (Y): H 7.760 7.760 7.779 -0.019
RESID 387 (L): N 119.730 119.730 118.280 1.450
RESID 387 (L): HA 4.230 4.230 4.304 -0.074
RESID 387 (L): C 175.900 175.900 178.175 -2.275
RESID 387 (L): CA 55.090 55.090 55.761 -0.671
RESID 387 (L): CB 42.670 42.670 42.624 0.046
RESID 387 (L): H 7.660 7.660 7.939 -0.279
N HA C CA CB H
RESID 281 (T): ----- 0.308 ----- -3.635 1.242 -----
RESID 283 (P): ----- -0.147 ----- 0.284 -0.008 -----
RESID 284 (I): -3.391 -0.401 -0.434 1.774 -0.084 0.211
RESID 285 (I): 1.176 -0.029 -1.321 -0.374 0.263 0.075
RESID 286 (E): 0.511 -0.019 1.328 -0.204 0.060 0.367
RESID 287 (L): 1.750 -0.069 -1.028 0.300 0.174 0.527
RESID 288 (S): 2.198 0.159 -1.132 0.119 -0.451 0.087
RESID 289 (N): -1.939 -0.113 0.620 -0.369 -0.326 0.379
RESID 290 (T): 0.493 -0.198 -0.945 1.415 0.301 0.052
RESID 291 (A): 0.291 -0.081 -0.632 0.280 -0.363 0.667
RESID 292 (D): -1.451 0.022 -0.374 -0.219 -0.208 0.284
RESID 293 (K): -0.771 0.002 1.118 -0.490 -0.171 0.161
RESID 294 (I): 2.689 -0.335 0.203 -0.415 0.439 0.529
RESID 295 (A): 1.123 -0.221 0.412 0.529 -0.465 0.767
RESID 296 (E): -0.852 -0.025 -1.133 -0.005 0.057 -0.086
RESID 297 (G): -1.868 ----- -0.159 0.448 ----- -0.135
RESID 298 (N): -1.230 -0.001 -1.495 -0.559 -1.187 -0.002
RESID 299 (L): -2.864 -0.078 -1.853 -1.453 -0.460 0.280
RESID 300 (E): -2.893 -0.007 0.136 -0.393 0.321 -0.511
RESID 301 (A): -0.326 -0.279 -1.621 0.451 -0.079 -0.610
RESID 302 (E): -3.862 -0.127 0.483 -0.860 0.127 -0.546
RESID 303 (V): 3.576 0.006 ----- 0.864 0.317 0.802
RESID 304 (P): ----- -0.139 ----- 1.003 -1.038 -----
RESID 305 (H): -7.642 0.023 -1.082 0.171 0.854 -0.628
RESID 306 (Q): -3.123 -0.145 -0.386 0.522 1.851 -0.722
RESID 307 (N): -0.723 0.034 -0.194 -0.657 -0.442 0.288
RESID 308 (R): -1.706 -0.148 ----- 0.493 2.054 -0.378
RESID 309 (A): ----- 0.247 -0.430 -1.029 -0.340 -----
RESID 310 (D): -1.159 0.018 -0.345 -0.665 0.939 -0.239
RESID 311 (E): 0.786 -0.190 -0.960 0.659 -1.704 1.245
RESID 312 (I): -0.636 -0.302 -0.702 0.364 -0.857 -0.185
RESID 313 (G): -0.874 ----- 0.018 -0.271 ----- -0.382
RESID 314 (I): -0.633 -0.063 1.515 -0.306 -0.391 -0.301
RESID 315 (L): -0.022 0.067 0.403 -0.173 -0.084 -0.098
RESID 316 (A): 1.705 -0.113 0.078 0.717 1.467 1.036
RESID 317 (K): -1.559 -0.090 0.603 0.923 ----- 0.441
RESID 318 (S): 3.541 0.148 0.692 0.873 0.074 0.095
RESID 319 (I): 0.846 -0.052 -0.679 -0.101 -0.885 0.570
RESID 320 (E): 2.412 0.637 -0.500 -1.046 -1.536 0.318
RESID 321 (R): 0.661 -0.034 1.179 0.760 -0.433 0.108
RESID 322 (L): 1.977 -0.003 -0.652 0.546 0.138 0.073
RESID 323 (R): 1.869 -0.245 -0.379 0.841 0.226 0.807
RESID 324 (R): -2.046 -0.145 0.346 0.064 -0.198 0.371
RESID 325 (S): 1.457 -0.114 -0.653 0.388 -0.049 0.368
RESID 326 (L): 1.657 0.027 -1.111 0.520 0.547 0.364
RESID 327 (K): -0.056 -0.004 0.003 -0.027 -0.286 0.709
RESID 328 (Q): -0.844 0.064 -0.592 -0.467 -0.411 0.099
RESID 329 (L): -1.110 0.199 0.884 0.342 0.928 -0.312
RESID 330 (A): 1.082 0.128 1.066 0.168 0.303 0.438
RESID 331 (D): 2.425 0.069 0.657 -0.192 -0.529 0.867
RESID 332 (D): 1.084 0.122 0.646 -0.060 -0.232 0.227
RESID 333 (R): 0.161 -0.024 -0.761 -0.881 -0.056 0.100
RESID 334 (T): -1.349 -0.042 0.117 -0.680 0.018 0.359
RESID 335 (L): 1.447 0.117 1.303 -0.190 0.178 -0.034
RESID 336 (L): 1.358 0.134 0.900 -0.336 0.147 0.195
RESID 337 (M): -1.819 0.242 1.793 -1.366 -0.254 0.528
RESID 338 (A): 2.493 0.089 0.896 -0.052 -0.057 0.290
RESID 339 (G): 0.072 ----- -0.944 -0.008 ----- 0.107
RESID 340 (V): -1.496 0.181 -1.224 -0.925 0.251 0.345
RESID 341 (S): -3.379 -0.034 -0.780 -0.825 0.284 0.064
RESID 342 (H): -2.289 0.180 -0.261 -0.829 0.323 -0.037
RESID 343 (D): 0.540 -0.000 -0.462 0.182 -0.538 0.581
RESID 344 (L): -1.790 0.212 -1.482 -0.701 1.688 0.324
RESID 345 (R): -3.508 0.032 0.319 -0.442 0.478 -0.459
RESID 346 (T): -0.055 -0.154 ----- 0.835 0.021 -0.077
RESID 347 (P): ----- -0.217 ----- 0.227 0.096 -----
RESID 348 (L): -4.202 0.037 -0.286 0.350 -0.325 -0.773
RESID 349 (T): 1.967 -0.023 -0.649 0.011 0.404 0.121
RESID 350 (R): -1.138 -0.068 1.471 1.476 1.103 0.009
RESID 351 (I): 2.477 0.084 -0.689 0.386 0.075 0.236
RESID 352 (R): -0.366 -0.101 0.594 -0.135 -0.521 0.029
RESID 353 (L): 0.594 0.017 0.846 0.244 -0.443 0.440
RESID 354 (A): 1.855 0.077 1.191 0.111 -0.439 -0.045
RESID 355 (T): -3.006 -0.037 1.043 -0.325 0.680 -0.043
RESID 356 (E): 1.768 -0.148 -0.199 0.558 -0.127 -0.141
RESID 357 (M): -1.541 0.192 -0.756 -1.457 -0.940 0.090
RESID 358 (M): 0.392 -0.266 -0.242 1.449 0.857 -0.391
RESID 359 (S): 0.890 -0.265 0.477 1.440 0.302 1.428
RESID 360 (E): 2.478 ----- ----- -0.139 0.311 -0.221
RESID 361 (Q): ----- 0.022 -0.544 0.355 -0.421 -----
RESID 362 (D): 0.790 0.571 0.530 0.736 0.275 0.090
RESID 363 (G): 1.293 ----- ----- 0.534 ----- -0.166
RESID 364 (Y): ----- 0.126 -0.356 0.855 0.425 0.329
RESID 365 (L): 4.211 -0.051 -0.522 0.249 0.755 -0.064
RESID 366 (A): 1.074 -0.176 0.001 1.107 0.227 0.414
RESID 367 (E): -1.670 0.033 -1.307 -0.313 0.203 -0.484
RESID 368 (S): -0.459 -0.157 -0.374 -0.116 0.108 0.044
RESID 369 (I): -0.433 0.037 0.214 0.617 0.462 0.969
RESID 370 (N): -0.895 -0.116 2.230 1.041 0.280 0.065
RESID 371 (K): 0.478 0.101 0.672 0.017 -0.686 0.042
RESID 372 (D): 3.511 -0.357 0.439 0.940 0.408 0.192
RESID 373 (I): 6.228 -0.112 0.541 0.250 -0.321 1.014
RESID 374 (E): -0.145 0.162 0.432 -0.204 -0.022 0.135
RESID 375 (E): 2.156 0.083 -0.289 0.598 -0.250 0.228
RESID 376 (C): -0.574 -0.105 -0.169 0.219 -0.027 0.175
RESID 377 (N): -1.564 -0.123 -0.244 -0.051 -0.162 0.527
RESID 378 (A): 0.482 0.067 0.796 0.085 -0.584 0.411
RESID 379 (I): 1.698 0.084 0.190 -0.793 0.127 0.357
RESID 380 (I): -0.071 -0.323 -0.461 -0.390 0.403 0.345
RESID 381 (E): -1.194 0.073 -0.301 -0.611 0.170 0.136
RESID 382 (Q): -1.611 0.019 -0.904 -0.652 0.262 -0.069
RESID 383 (F): 0.071 0.261 -1.528 -3.026 -0.107 0.118
RESID 384 (I): -2.362 -0.035 -0.890 -0.661 0.074 0.021
RESID 385 (D): -0.222 0.042 -0.446 -0.879 0.303 -0.068
RESID 386 (Y): -0.713 0.174 -0.489 -2.080 -0.689 -0.019
RESID 387 (L): 1.450 -0.074 -2.275 -0.671 0.046 -0.279
DATA CS_STAT_INFO N RMS: 2.052 ppm Count: 99 Average Difference: 0.042 +/- 2.062 ppm
DATA CS_STAT_INFO HA RMS: 0.203 ppm Count: 110 Average Difference: -0.018 +/- 0.203 ppm
DATA CS_STAT_INFO C RMS: 0.868 ppm Count: 97 Average Difference: 0.116 +/- 0.865 ppm
DATA CS_STAT_INFO CA RMS: 0.864 ppm Count: 107 Average Difference: 0.053 +/- 0.867 ppm
DATA CS_STAT_INFO CB RMS: 0.614 ppm Count: 102 Average Difference: -0.048 +/- 0.615 ppm
DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 100 Average Difference: -0.160 +/- 0.409 ppm
############################################################################
For conformer 4:
Atom Original Corrected SPARTA Difference
RESID 280 (I): HA 4.190 4.190 3.929 0.261
RESID 280 (I): CA 61.650 61.650 63.336 -1.685
RESID 280 (I): CB 38.520 38.520 36.571 1.949
RESID 281 (T): HA 4.340 4.340 3.974 0.366
RESID 281 (T): CA 62.680 62.680 65.994 -3.314
RESID 281 (T): CB 69.630 69.630 68.253 1.377
RESID 283 (P): HA 4.230 4.230 4.458 -0.228
RESID 283 (P): CA 65.940 65.940 65.797 0.143
RESID 283 (P): CB 30.730 30.730 30.769 -0.039
RESID 284 (I): N 115.670 115.670 118.073 -2.403
RESID 284 (I): HA 3.420 3.420 3.846 -0.426
RESID 284 (I): C 177.820 177.820 178.249 -0.429
RESID 284 (I): CA 65.540 65.540 63.933 1.607
RESID 284 (I): CB 36.810 36.810 36.763 0.047
RESID 284 (I): H 7.300 7.300 7.348 -0.048
RESID 285 (I): N 121.880 121.880 120.951 0.929
RESID 285 (I): HA 3.800 3.800 3.836 -0.036
RESID 285 (I): C 177.690 177.690 179.029 -1.339
RESID 285 (I): CA 62.880 62.880 63.100 -0.220
RESID 285 (I): CB 36.560 36.560 36.351 0.209
RESID 285 (I): H 7.880 7.880 7.909 -0.029
RESID 286 (E): N 120.580 120.580 120.205 0.375
RESID 286 (E): HA 4.080 4.080 4.104 -0.024
RESID 286 (E): C 180.980 180.980 179.650 1.330
RESID 286 (E): CA 59.630 59.630 59.701 -0.071
RESID 286 (E): CB 29.550 29.550 29.434 0.116
RESID 286 (E): H 8.450 8.450 7.875 0.575
RESID 287 (L): N 121.340 121.340 119.334 2.006
RESID 287 (L): HA 4.010 4.010 4.064 -0.054
RESID 287 (L): C 178.030 178.030 179.131 -1.101
RESID 287 (L): CA 58.310 58.310 58.073 0.237
RESID 287 (L): CB 42.050 42.050 41.816 0.233
RESID 287 (L): H 8.490 8.490 8.012 0.478
RESID 288 (S): N 117.590 117.590 114.896 2.694
RESID 288 (S): HA 4.190 4.190 4.064 0.126
RESID 288 (S): C 175.660 175.660 176.645 -0.985
RESID 288 (S): CA 61.670 61.670 61.779 -0.109
RESID 288 (S): CB 62.490 62.490 62.913 -0.423
RESID 288 (S): H 8.330 8.330 8.109 0.221
RESID 289 (N): N 119.150 119.150 121.006 -1.856
RESID 289 (N): HA 4.450 4.450 4.684 -0.234
RESID 289 (N): C 178.480 178.480 177.916 0.564
RESID 289 (N): CA 55.870 55.870 55.911 -0.041
RESID 289 (N): CB 38.090 38.090 38.266 -0.176
RESID 289 (N): H 8.650 8.650 8.193 0.457
RESID 290 (T): N 117.650 117.650 116.968 0.682
RESID 290 (T): HA 3.830 3.830 3.997 -0.167
RESID 290 (T): C 175.030 175.030 176.055 -1.025
RESID 290 (T): CA 67.790 67.790 66.802 0.988
RESID 290 (T): CB 68.660 68.660 68.667 -0.007
RESID 290 (T): H 8.040 8.040 8.014 0.026
RESID 291 (A): N 124.470 124.470 124.492 -0.022
RESID 291 (A): HA 3.850 3.850 3.926 -0.076
RESID 291 (A): C 178.470 178.470 179.153 -0.683
RESID 291 (A): CA 55.430 55.430 55.286 0.144
RESID 291 (A): CB 17.820 17.820 18.233 -0.413
RESID 291 (A): H 8.530 8.530 7.889 0.641
RESID 292 (D): N 117.560 117.560 118.998 -1.438
RESID 292 (D): HA 4.360 4.360 4.342 0.018
RESID 292 (D): C 178.420 178.420 178.881 -0.461
RESID 292 (D): CA 57.430 57.430 57.425 0.005
RESID 292 (D): CB 40.130 40.130 40.327 -0.197
RESID 292 (D): H 8.290 8.290 7.994 0.296
RESID 293 (K): N 119.100 119.100 120.001 -0.901
RESID 293 (K): HA 4.010 4.010 4.350 -0.340
RESID 293 (K): C 180.170 180.170 179.105 1.065
RESID 293 (K): CA 59.020 59.020 59.198 -0.178
RESID 293 (K): CB 32.270 32.270 32.521 -0.251
RESID 293 (K): H 7.690 7.690 7.569 0.121
RESID 294 (I): N 122.510 122.510 119.786 2.724
RESID 294 (I): HA 3.690 3.690 4.013 -0.323
RESID 294 (I): C 178.920 178.920 178.705 0.215
RESID 294 (I): CA 64.400 64.400 64.846 -0.446
RESID 294 (I): CB 38.320 38.320 37.912 0.408
RESID 294 (I): H 8.220 8.220 7.773 0.447
RESID 295 (A): N 123.270 123.270 122.220 1.050
RESID 295 (A): HA 3.850 3.850 4.068 -0.218
RESID 295 (A): C 179.390 179.390 178.954 0.436
RESID 295 (A): CA 55.370 55.370 54.835 0.535
RESID 295 (A): CB 17.880 17.880 18.325 -0.445
RESID 295 (A): H 8.580 8.580 7.817 0.763
RESID 296 (E): N 115.530 115.530 116.411 -0.881
RESID 296 (E): HA 4.160 4.160 4.179 -0.019
RESID 296 (E): C 176.560 176.560 177.666 -1.106
RESID 296 (E): CA 56.400 56.400 56.418 -0.018
RESID 296 (E): CB 29.830 29.830 29.764 0.066
RESID 296 (E): H 7.680 7.680 7.770 -0.090
RESID 297 (G): N 105.910 105.910 107.700 -1.790
RESID 297 (G): C 174.160 174.160 174.369 -0.209
RESID 297 (G): CA 45.040 45.040 44.636 0.404
RESID 297 (G): H 7.820 7.820 7.987 -0.167
RESID 298 (N): N 120.260 120.260 121.593 -1.333
RESID 298 (N): HA 4.960 4.960 4.927 0.033
RESID 298 (N): C 174.560 174.560 175.585 -1.025
RESID 298 (N): CA 51.800 51.800 51.894 -0.094
RESID 298 (N): CB 36.750 36.750 37.180 -0.430
RESID 298 (N): H 8.070 8.070 8.056 0.014
RESID 299 (L): N 119.750 119.750 122.674 -2.924
RESID 299 (L): HA 3.950 3.950 4.019 -0.069
RESID 299 (L): C 176.390 176.390 178.316 -1.926
RESID 299 (L): CA 56.250 56.250 57.649 -1.399
RESID 299 (L): CB 41.260 41.260 41.545 -0.285
RESID 299 (L): H 7.850 7.850 7.542 0.308
RESID 300 (E): N 114.210 114.210 117.848 -3.638
RESID 300 (E): HA 4.230 4.230 4.226 0.004
RESID 300 (E): C 176.050 176.050 176.349 -0.299
RESID 300 (E): CA 55.640 55.640 56.571 -0.931
RESID 300 (E): CB 29.410 29.410 29.506 -0.097
RESID 300 (E): H 7.840 7.840 8.452 -0.612
RESID 301 (A): N 124.010 124.010 124.313 -0.303
RESID 301 (A): HA 3.880 3.880 4.149 -0.269
RESID 301 (A): C 175.390 175.390 176.935 -1.545
RESID 301 (A): CA 52.890 52.890 52.495 0.396
RESID 301 (A): CB 18.570 18.570 19.053 -0.483
RESID 301 (A): H 6.770 6.770 7.302 -0.532
RESID 302 (E): N 120.120 120.120 122.729 -2.609
RESID 302 (E): HA 4.080 4.080 4.212 -0.132
RESID 302 (E): C 176.510 176.510 176.205 0.305
RESID 302 (E): CA 55.150 55.150 55.785 -0.635
RESID 302 (E): CB 30.160 30.160 30.463 -0.303
RESID 302 (E): H 7.880 7.880 8.348 -0.468
RESID 303 (V): N 129.020 129.020 125.211 3.809
RESID 303 (V): HA 4.230 4.230 4.165 0.065
RESID 303 (V): CA 60.440 60.440 60.863 -0.423
RESID 303 (V): CB 31.760 31.760 31.734 0.026
RESID 303 (V): H 8.890 8.890 8.073 0.817
RESID 304 (P): HA 4.400 4.400 4.578 -0.178
RESID 304 (P): CA 62.790 62.790 62.260 0.530
RESID 304 (P): CB 32.120 32.120 32.717 -0.597
RESID 305 (H): N 103.640 103.640 112.381 -8.741
RESID 305 (H): HA 4.210 4.210 4.214 -0.004
RESID 305 (H): C 175.590 175.590 177.019 -1.429
RESID 305 (H): CA 57.950 57.950 57.450 0.500
RESID 305 (H): CB 27.910 27.910 27.525 0.385
RESID 305 (H): H 7.780 7.780 8.318 -0.538
RESID 306 (Q): N 114.840 114.840 117.743 -2.903
RESID 306 (Q): HA 3.990 3.990 4.027 -0.037
RESID 306 (Q): C 176.290 176.290 177.067 -0.777
RESID 306 (Q): CA 58.680 58.680 58.925 -0.245
RESID 306 (Q): CB 30.630 30.630 28.787 1.843
RESID 306 (Q): H 8.010 8.010 8.317 -0.307
RESID 307 (N): N 113.230 113.230 115.191 -1.961
RESID 307 (N): HA 4.640 4.640 4.610 0.030
RESID 307 (N): C 175.610 175.610 175.103 0.507
RESID 307 (N): CA 52.800 52.800 53.310 -0.510
RESID 307 (N): CB 37.630 37.630 38.637 -1.007
RESID 307 (N): H 8.360 8.360 8.329 0.031
RESID 308 (R): N 119.580 119.580 120.399 -0.819
RESID 308 (R): HA 4.140 4.140 4.264 -0.124
RESID 308 (R): CA 56.950 56.950 56.653 0.297
RESID 308 (R): CB 33.030 33.030 31.067 1.963
RESID 308 (R): H 7.160 7.160 7.458 -0.298
RESID 309 (A): HA 4.530 4.530 4.285 0.245
RESID 309 (A): C 176.610 176.610 177.065 -0.455
RESID 309 (A): CA 51.650 51.650 52.686 -1.036
RESID 309 (A): CB 18.830 18.830 19.174 -0.344
RESID 310 (D): N 117.680 117.680 118.952 -1.272
RESID 310 (D): HA 4.660 4.660 4.639 0.021
RESID 310 (D): C 176.740 176.740 177.099 -0.359
RESID 310 (D): CA 52.240 52.240 53.016 -0.776
RESID 310 (D): CB 41.580 41.580 40.618 0.962
RESID 310 (D): H 7.460 7.460 7.716 -0.256
RESID 311 (E): N 118.110 118.110 117.334 0.776
RESID 311 (E): HA 3.870 3.870 4.059 -0.189
RESID 311 (E): C 177.440 177.440 178.442 -1.002
RESID 311 (E): CA 60.460 60.460 59.808 0.652
RESID 311 (E): CB 27.660 27.660 29.405 -1.745
RESID 311 (E): H 9.910 9.910 8.653 1.257
RESID 312 (I): N 118.790 118.790 119.441 -0.651
RESID 312 (I): HA 3.570 3.570 3.870 -0.300
RESID 312 (I): C 177.460 177.460 178.147 -0.687
RESID 312 (I): CA 63.170 63.170 62.662 0.508
RESID 312 (I): CB 35.770 35.770 36.574 -0.804
RESID 312 (I): H 7.420 7.420 7.613 -0.193
RESID 313 (G): N 108.320 108.320 109.247 -0.927
RESID 313 (G): C 176.200 176.200 176.188 0.012
RESID 313 (G): CA 47.090 47.090 47.364 -0.274
RESID 313 (G): H 7.510 7.510 7.912 -0.402
RESID 314 (I): N 121.890 121.890 122.526 -0.636
RESID 314 (I): HA 3.630 3.630 3.690 -0.060
RESID 314 (I): C 179.070 179.070 177.553 1.517
RESID 314 (I): CA 64.750 64.750 64.990 -0.240
RESID 314 (I): CB 37.610 37.610 37.972 -0.362
RESID 314 (I): H 7.390 7.390 7.674 -0.284
RESID 315 (L): N 121.370 121.370 121.532 -0.162
RESID 315 (L): HA 4.120 4.120 4.071 0.049
RESID 315 (L): C 178.560 178.560 178.242 0.318
RESID 315 (L): CA 57.620 57.620 57.831 -0.212
RESID 315 (L): CB 41.490 41.490 41.579 -0.089
RESID 315 (L): H 7.770 7.770 7.850 -0.080
RESID 316 (A): N 123.480 123.480 121.626 1.854
RESID 316 (A): HA 3.840 3.840 3.935 -0.095
RESID 316 (A): C 179.700 179.700 179.467 0.233
RESID 316 (A): CA 56.180 56.180 55.522 0.659
RESID 316 (A): CB 19.870 19.870 18.351 1.519
RESID 316 (A): H 9.020 9.020 8.035 0.985
RESID 317 (K): N 116.890 116.890 118.532 -1.642
RESID 317 (K): HA 3.900 3.900 3.985 -0.085
RESID 317 (K): C 179.730 179.730 179.172 0.558
RESID 317 (K): CA 60.430 60.430 59.632 0.798
RESID 317 (K): H 8.320 8.320 7.900 0.420
RESID 318 (S): N 119.130 119.130 115.788 3.342
RESID 318 (S): HA 4.340 4.340 4.192 0.148
RESID 318 (S): C 177.430 177.430 176.661 0.769
RESID 318 (S): CA 62.630 62.630 61.955 0.675
RESID 318 (S): CB 63.050 63.050 62.959 0.091
RESID 318 (S): H 8.060 8.060 8.054 0.006
RESID 319 (I): N 124.020 124.020 123.189 0.831
RESID 319 (I): HA 3.640 3.640 3.700 -0.060
RESID 319 (I): C 177.190 177.190 177.848 -0.658
RESID 319 (I): CA 65.020 65.020 65.132 -0.113
RESID 319 (I): CB 36.790 36.790 37.639 -0.849
RESID 319 (I): H 8.250 8.250 7.711 0.539
RESID 320 (E): N 123.090 123.090 120.715 2.375
RESID 320 (E): HA 4.600 4.600 3.957 0.643
RESID 320 (E): C 178.190 178.190 178.647 -0.457
RESID 320 (E): CA 58.430 58.430 59.446 -1.016
RESID 320 (E): CB 27.700 27.700 29.231 -1.531
RESID 320 (E): H 8.390 8.390 8.064 0.326
RESID 321 (R): N 119.760 119.760 119.280 0.480
RESID 321 (R): HA 3.930 3.930 4.046 -0.116
RESID 321 (R): C 179.950 179.950 179.077 0.873
RESID 321 (R): CA 60.440 60.440 59.360 1.080
RESID 321 (R): CB 29.770 29.770 30.122 -0.352
RESID 321 (R): H 8.000 8.000 7.810 0.190
RESID 322 (L): N 121.360 121.360 119.386 1.974
RESID 322 (L): HA 4.020 4.020 4.030 -0.010
RESID 322 (L): C 178.040 178.040 178.670 -0.630
RESID 322 (L): CA 58.550 58.550 57.951 0.599
RESID 322 (L): CB 41.650 41.650 41.570 0.080
RESID 322 (L): H 7.870 7.870 7.828 0.042
RESID 323 (R): N 121.390 121.390 119.426 1.964
RESID 323 (R): HA 3.690 3.690 3.943 -0.253
RESID 323 (R): C 178.120 178.120 178.575 -0.455
RESID 323 (R): CA 60.630 60.630 59.669 0.961
RESID 323 (R): CB 30.230 30.230 29.944 0.286
RESID 323 (R): H 8.730 8.730 7.811 0.919
RESID 324 (R): N 116.720 116.720 118.139 -1.419
RESID 324 (R): HA 3.840 3.840 4.045 -0.205
RESID 324 (R): C 179.060 179.060 178.736 0.324
RESID 324 (R): CA 59.930 59.930 59.061 0.869
RESID 324 (R): CB 29.830 29.830 29.698 0.132
RESID 324 (R): H 8.550 8.550 8.048 0.502
RESID 325 (S): N 117.600 117.600 116.518 1.082
RESID 325 (S): HA 4.120 4.120 4.185 -0.065
RESID 325 (S): C 176.050 176.050 176.649 -0.599
RESID 325 (S): CA 62.630 62.630 62.638 -0.008
RESID 325 (S): CB 62.950 62.950 62.901 0.049
RESID 325 (S): H 8.170 8.170 7.795 0.375
RESID 326 (L): N 123.730 123.730 122.081 1.649
RESID 326 (L): HA 3.990 3.990 3.931 0.059
RESID 326 (L): C 177.380 177.380 178.293 -0.913
RESID 326 (L): CA 58.580 58.580 58.127 0.453
RESID 326 (L): CB 42.190 42.190 41.791 0.399
RESID 326 (L): H 8.190 8.190 7.722 0.468
RESID 327 (K): N 119.170 119.170 119.161 0.009
RESID 327 (K): HA 3.860 3.860 3.846 0.014
RESID 327 (K): C 179.050 179.050 178.819 0.231
RESID 327 (K): CA 59.700 59.700 59.777 -0.077
RESID 327 (K): CB 32.020 32.020 32.297 -0.277
RESID 327 (K): H 8.580 8.580 8.043 0.537
RESID 328 (Q): N 118.180 118.180 119.115 -0.935
RESID 328 (Q): HA 4.080 4.080 4.053 0.027
RESID 328 (Q): C 177.960 177.960 178.394 -0.434
RESID 328 (Q): CA 58.690 58.690 59.196 -0.506
RESID 328 (Q): CB 28.450 28.450 28.643 -0.193
RESID 328 (Q): H 8.080 8.080 7.960 0.120
RESID 329 (L): N 118.740 118.740 119.882 -1.142
RESID 329 (L): HA 4.150 4.150 4.245 -0.095
RESID 329 (L): C 179.580 179.580 179.021 0.559
RESID 329 (L): CA 58.080 58.080 57.713 0.367
RESID 329 (L): CB 42.620 42.620 41.863 0.757
RESID 329 (L): H 7.680 7.680 7.999 -0.319
RESID 330 (A): N 123.330 123.330 122.070 1.260
RESID 330 (A): HA 4.050 4.050 3.914 0.136
RESID 330 (A): C 180.530 180.530 179.475 1.055
RESID 330 (A): CA 55.630 55.630 55.426 0.204
RESID 330 (A): CB 18.320 18.320 18.014 0.306
RESID 330 (A): H 8.390 8.390 7.862 0.528
RESID 331 (D): N 121.350 121.350 118.820 2.530
RESID 331 (D): HA 4.420 4.420 4.337 0.083
RESID 331 (D): C 179.100 179.100 178.385 0.715
RESID 331 (D): CA 57.430 57.430 57.617 -0.187
RESID 331 (D): CB 39.630 39.630 40.164 -0.534
RESID 331 (D): H 8.820 8.820 7.934 0.886
RESID 332 (D): N 121.570 121.570 120.099 1.471
RESID 332 (D): HA 4.490 4.490 4.334 0.156
RESID 332 (D): C 179.080 179.080 178.489 0.591
RESID 332 (D): CA 57.380 57.380 57.320 0.060
RESID 332 (D): CB 40.440 40.440 40.509 -0.069
RESID 332 (D): H 8.420 8.420 8.236 0.184
RESID 333 (R): N 120.250 120.250 120.283 -0.033
RESID 333 (R): HA 3.940 3.940 3.964 -0.024
RESID 333 (R): C 177.770 177.770 178.533 -0.763
RESID 333 (R): CA 58.790 58.790 59.669 -0.879
RESID 333 (R): CB 30.300 30.300 30.304 -0.004
RESID 333 (R): H 7.900 7.900 7.783 0.117
RESID 334 (T): N 115.160 115.160 116.231 -1.071
RESID 334 (T): HA 3.960 3.960 4.075 -0.115
RESID 334 (T): C 176.690 176.690 176.687 0.003
RESID 334 (T): CA 66.430 66.430 67.046 -0.616
RESID 334 (T): CB 68.720 68.720 68.317 0.403
RESID 334 (T): H 7.940 7.940 7.604 0.336
RESID 335 (L): N 123.040 123.040 121.380 1.660
RESID 335 (L): HA 4.070 4.070 3.934 0.136
RESID 335 (L): C 180.040 180.040 178.703 1.337
RESID 335 (L): CA 57.690 57.690 57.941 -0.251
RESID 335 (L): CB 41.810 41.810 41.573 0.237
RESID 335 (L): H 7.860 7.860 7.854 0.006
RESID 336 (L): N 121.600 121.600 119.903 1.697
RESID 336 (L): HA 4.020 4.020 3.884 0.136
RESID 336 (L): C 179.360 179.360 178.514 0.846
RESID 336 (L): CA 57.900 57.900 58.218 -0.318
RESID 336 (L): CB 41.970 41.970 41.890 0.080
RESID 336 (L): H 8.180 8.180 7.979 0.201
RESID 337 (M): N 116.900 116.900 118.818 -1.918
RESID 337 (M): HA 4.110 4.110 3.839 0.271
RESID 337 (M): C 179.750 179.750 177.923 1.827
RESID 337 (M): CA 57.850 57.850 59.220 -1.370
RESID 337 (M): CB 32.200 32.200 32.480 -0.280
RESID 337 (M): H 8.160 8.160 7.669 0.491
RESID 338 (A): N 122.990 122.990 120.335 2.655
RESID 338 (A): HA 4.110 4.110 4.005 0.105
RESID 338 (A): C 180.420 180.420 179.539 0.881
RESID 338 (A): CA 55.270 55.270 55.264 0.006
RESID 338 (A): CB 17.960 17.960 18.017 -0.057
RESID 338 (A): H 8.090 8.090 7.797 0.293
RESID 339 (G): N 106.980 106.980 106.996 -0.016
RESID 339 (G): C 175.240 175.240 176.196 -0.956
RESID 339 (G): CA 47.190 47.190 47.111 0.078
RESID 339 (G): H 8.070 8.070 7.871 0.199
RESID 340 (V): N 120.660 120.660 122.215 -1.555
RESID 340 (V): HA 3.780 3.780 3.518 0.262
RESID 340 (V): C 176.960 176.960 178.150 -1.190
RESID 340 (V): CA 65.620 65.620 66.376 -0.756
RESID 340 (V): CB 31.690 31.690 31.577 0.113
RESID 340 (V): H 8.100 8.100 7.742 0.358
RESID 341 (S): N 112.150 112.150 115.793 -3.643
RESID 341 (S): HA 4.000 4.000 4.024 -0.024
RESID 341 (S): C 175.860 175.860 176.736 -0.876
RESID 341 (S): CA 61.240 61.240 61.751 -0.510
RESID 341 (S): CB 63.260 63.260 63.109 0.151
RESID 341 (S): H 7.810 7.810 7.813 -0.003
RESID 342 (H): N 118.910 118.910 121.163 -2.253
RESID 342 (H): HA 4.440 4.440 4.229 0.211
RESID 342 (H): C 177.780 177.780 177.928 -0.148
RESID 342 (H): CA 59.160 59.160 59.831 -0.671
RESID 342 (H): CB 30.400 30.400 29.929 0.471
RESID 342 (H): H 7.830 7.830 7.950 -0.120
RESID 343 (D): N 120.590 120.590 120.005 0.585
RESID 343 (D): HA 4.440 4.440 4.331 0.109
RESID 343 (D): C 178.470 178.470 178.788 -0.318
RESID 343 (D): CA 57.500 57.500 57.165 0.335
RESID 343 (D): CB 39.880 39.880 40.456 -0.576
RESID 343 (D): H 8.580 8.580 7.946 0.634
RESID 344 (L): N 117.900 117.900 119.819 -1.919
RESID 344 (L): HA 4.190 4.190 3.991 0.199
RESID 344 (L): C 177.010 177.010 178.349 -1.339
RESID 344 (L): CA 56.810 56.810 57.219 -0.409
RESID 344 (L): CB 43.300 43.300 41.458 1.842
RESID 344 (L): H 8.300 8.300 7.923 0.377
RESID 345 (R): N 114.380 114.380 118.694 -4.314
RESID 345 (R): HA 3.930 3.930 3.892 0.038
RESID 345 (R): C 178.840 178.840 178.060 0.780
RESID 345 (R): CA 59.420 59.420 59.984 -0.564
RESID 345 (R): CB 30.210 30.210 30.030 0.180
RESID 345 (R): H 7.280 7.280 7.790 -0.510
RESID 346 (T): N 115.370 115.370 115.002 0.368
RESID 346 (T): HA 4.060 4.060 4.129 -0.069
RESID 346 (T): CA 68.800 68.800 68.691 0.109
RESID 346 (T): CB 66.590 66.590 66.518 0.072
RESID 346 (T): H 7.540 7.540 7.646 -0.106
RESID 347 (P): HA 4.090 4.090 4.248 -0.158
RESID 347 (P): CA 65.860 65.860 65.826 0.034
RESID 347 (P): CB 31.380 31.380 31.235 0.145
RESID 348 (L): N 114.830 114.830 118.826 -3.996
RESID 348 (L): HA 3.950 3.950 3.904 0.046
RESID 348 (L): C 179.120 179.120 179.014 0.106
RESID 348 (L): CA 58.450 58.450 58.232 0.218
RESID 348 (L): CB 41.320 41.320 41.330 -0.010
RESID 348 (L): H 6.970 6.970 7.592 -0.622
RESID 349 (T): N 116.230 116.230 114.717 1.513
RESID 349 (T): HA 3.880 3.880 3.854 0.026
RESID 349 (T): C 176.100 176.100 176.627 -0.527
RESID 349 (T): CA 66.760 66.760 66.851 -0.091
RESID 349 (T): CB 68.770 68.770 68.423 0.347
RESID 349 (T): H 8.090 8.090 7.891 0.199
RESID 350 (R): N 121.190 121.190 122.140 -0.950
RESID 350 (R): HA 3.970 3.970 4.003 -0.033
RESID 350 (R): C 180.130 180.130 178.590 1.540
RESID 350 (R): CA 61.030 61.030 59.586 1.444
RESID 350 (R): CB 31.080 31.080 30.096 0.984
RESID 350 (R): H 7.570 7.570 7.643 -0.073
RESID 351 (I): N 122.150 122.150 119.727 2.423
RESID 351 (I): HA 3.700 3.700 3.614 0.086
RESID 351 (I): C 177.070 177.070 177.752 -0.682
RESID 351 (I): CA 65.560 65.560 65.259 0.301
RESID 351 (I): CB 37.650 37.650 37.567 0.083
RESID 351 (I): H 8.060 8.060 7.862 0.198
RESID 352 (R): N 120.120 120.120 120.484 -0.364
RESID 352 (R): HA 3.930 3.930 4.041 -0.111
RESID 352 (R): C 179.580 179.580 179.088 0.492
RESID 352 (R): CA 59.340 59.340 59.404 -0.064
RESID 352 (R): CB 29.690 29.690 30.289 -0.599
RESID 352 (R): H 7.700 7.700 7.663 0.037
RESID 353 (L): N 119.970 119.970 118.995 0.975
RESID 353 (L): HA 4.000 4.000 3.975 0.025
RESID 353 (L): C 179.600 179.600 178.746 0.854
RESID 353 (L): CA 57.910 57.910 57.686 0.224
RESID 353 (L): CB 41.430 41.430 41.797 -0.367
RESID 353 (L): H 8.260 8.260 7.782 0.478
RESID 354 (A): N 122.390 122.390 120.936 1.454
RESID 354 (A): HA 4.070 4.070 4.021 0.049
RESID 354 (A): C 180.620 180.620 179.326 1.294
RESID 354 (A): CA 55.270 55.270 54.896 0.374
RESID 354 (A): CB 18.030 18.030 18.639 -0.609
RESID 354 (A): H 7.850 7.850 7.816 0.034
RESID 355 (T): N 107.540 107.540 110.538 -2.998
RESID 355 (T): HA 3.990 3.990 4.046 -0.056
RESID 355 (T): C 177.250 177.250 176.868 0.382
RESID 355 (T): CA 64.970 64.970 64.755 0.215
RESID 355 (T): CB 69.020 69.020 68.752 0.267
RESID 355 (T): H 7.930 7.930 8.011 -0.081
RESID 356 (E): N 120.380 120.380 119.695 0.685
RESID 356 (E): HA 4.090 4.090 4.232 -0.142
RESID 356 (E): C 177.280 177.280 177.427 -0.147
RESID 356 (E): CA 58.020 58.020 57.839 0.181
RESID 356 (E): CB 29.490 29.490 29.473 0.017
RESID 356 (E): H 7.380 7.380 7.691 -0.311
RESID 357 (M): N 115.510 115.510 116.680 -1.170
RESID 357 (M): HA 4.480 4.480 4.312 0.168
RESID 357 (M): C 176.140 176.140 176.477 -0.337
RESID 357 (M): CA 54.810 54.810 55.938 -1.127
RESID 357 (M): CB 32.660 32.660 33.489 -0.829
RESID 357 (M): H 7.480 7.480 7.377 0.103
RESID 358 (M): N 119.530 119.530 118.100 1.430
RESID 358 (M): HA 4.020 4.020 4.291 -0.271
RESID 358 (M): C 175.670 175.670 176.381 -0.711
RESID 358 (M): CA 57.430 57.430 55.591 1.839
RESID 358 (M): CB 33.860 33.860 33.153 0.707
RESID 358 (M): H 7.010 7.010 7.373 -0.363
RESID 359 (S): N 119.110 119.110 118.446 0.664
RESID 359 (S): HA 4.300 4.300 4.529 -0.229
RESID 359 (S): C 176.160 176.160 175.500 0.660
RESID 359 (S): CA 59.170 59.170 57.574 1.597
RESID 359 (S): CB 64.540 64.540 64.290 0.250
RESID 359 (S): H 9.630 9.630 8.241 1.389
RESID 360 (E): N 124.090 124.090 121.433 2.657
RESID 360 (E): CA 58.880 58.880 58.849 0.031
RESID 360 (E): CB 29.560 29.560 29.422 0.137
RESID 360 (E): H 8.810 8.810 9.002 -0.192
RESID 361 (Q): HA 4.220 4.220 4.162 0.058
RESID 361 (Q): C 176.370 176.370 176.966 -0.596
RESID 361 (Q): CA 58.440 58.440 58.066 0.374
RESID 361 (Q): CB 28.290 28.290 28.824 -0.534
RESID 362 (D): N 118.700 118.700 117.589 1.111
RESID 362 (D): HA 5.070 5.070 4.769 0.301
RESID 362 (D): C 176.740 176.740 176.880 -0.140
RESID 362 (D): CA 53.710 53.710 53.117 0.592
RESID 362 (D): CB 40.980 40.980 40.796 0.184
RESID 362 (D): H 7.640 7.640 7.538 0.102
RESID 363 (G): N 110.410 110.410 109.391 1.019
RESID 363 (G): CA 47.890 47.890 47.541 0.349
RESID 363 (G): H 7.940 7.940 8.257 -0.317
RESID 364 (Y): HA 4.430 4.430 4.252 0.178
RESID 364 (Y): C 177.600 177.600 177.401 0.199
RESID 364 (Y): CA 59.970 59.970 58.777 1.193
RESID 364 (Y): CB 37.100 37.100 37.057 0.043
RESID 364 (Y): H 8.470 8.470 8.393 0.077
RESID 365 (L): N 124.000 124.000 119.659 4.341
RESID 365 (L): HA 3.920 3.920 3.890 0.030
RESID 365 (L): C 178.180 178.180 178.568 -0.388
RESID 365 (L): CA 57.050 57.050 56.466 0.584
RESID 365 (L): CB 41.930 41.930 41.500 0.430
RESID 365 (L): H 7.080 7.080 6.992 0.088
RESID 366 (A): N 123.150 123.150 122.337 0.813
RESID 366 (A): HA 3.790 3.790 3.989 -0.199
RESID 366 (A): C 179.610 179.610 179.656 -0.046
RESID 366 (A): CA 55.910 55.910 54.762 1.148
RESID 366 (A): CB 18.450 18.450 18.272 0.178
RESID 366 (A): H 7.880 7.880 7.991 -0.111
RESID 367 (E): N 116.750 116.750 118.418 -1.668
RESID 367 (E): HA 4.010 4.010 3.987 0.023
RESID 367 (E): C 177.910 177.910 179.196 -1.286
RESID 367 (E): CA 59.420 59.420 59.693 -0.273
RESID 367 (E): CB 29.620 29.620 29.495 0.125
RESID 367 (E): H 8.100 8.100 8.512 -0.412
RESID 368 (S): N 115.480 115.480 114.879 0.601
RESID 368 (S): HA 4.060 4.060 4.191 -0.131
RESID 368 (S): C 176.360 176.360 176.590 -0.230
RESID 368 (S): CA 61.610 61.610 61.924 -0.314
RESID 368 (S): CB 63.080 63.080 62.996 0.084
RESID 368 (S): H 7.520 7.520 7.403 0.117
RESID 369 (I): N 121.710 121.710 121.936 -0.226
RESID 369 (I): HA 4.000 4.000 4.008 -0.008
RESID 369 (I): C 178.000 178.000 177.954 0.046
RESID 369 (I): CA 65.470 65.470 64.820 0.650
RESID 369 (I): CB 38.030 38.030 37.625 0.405
RESID 369 (I): H 8.400 8.400 7.451 0.949
RESID 370 (N): N 117.810 117.810 118.956 -1.146
RESID 370 (N): HA 4.290 4.290 4.368 -0.078
RESID 370 (N): C 179.730 179.730 177.480 2.250
RESID 370 (N): CA 57.340 57.340 57.234 0.106
RESID 370 (N): CB 38.280 38.280 38.365 -0.085
RESID 370 (N): H 8.270 8.270 8.097 0.173
RESID 371 (K): N 121.220 121.220 119.837 1.383
RESID 371 (K): HA 4.090 4.090 3.990 0.100
RESID 371 (K): C 179.250 179.250 178.558 0.692
RESID 371 (K): CA 59.650 59.650 59.715 -0.065
RESID 371 (K): CB 31.730 31.730 32.328 -0.598
RESID 371 (K): H 7.960 7.960 7.846 0.114
RESID 372 (D): N 122.870 122.870 120.004 2.866
RESID 372 (D): HA 4.060 4.060 4.443 -0.383
RESID 372 (D): C 179.300 179.300 178.793 0.507
RESID 372 (D): CA 58.400 58.400 57.277 1.123
RESID 372 (D): CB 41.130 41.130 40.468 0.662
RESID 372 (D): H 7.920 7.920 7.729 0.191
RESID 373 (I): N 123.090 123.090 120.324 2.766
RESID 373 (I): HA 3.620 3.620 3.640 -0.020
RESID 373 (I): C 178.330 178.330 177.747 0.583
RESID 373 (I): CA 65.080 65.080 65.397 -0.317
RESID 373 (I): CB 37.260 37.260 37.835 -0.575
RESID 373 (I): H 8.720 8.720 7.845 0.875
RESID 374 (E): N 120.550 120.550 120.127 0.423
RESID 374 (E): HA 4.120 4.120 3.887 0.233
RESID 374 (E): C 179.740 179.740 178.600 1.140
RESID 374 (E): CA 59.570 59.570 59.965 -0.396
RESID 374 (E): CB 28.910 28.910 29.402 -0.492
RESID 374 (E): H 8.100 8.100 7.941 0.159
RESID 375 (E): N 122.040 122.040 119.997 2.043
RESID 375 (E): HA 4.140 4.140 4.052 0.088
RESID 375 (E): C 178.810 178.810 178.938 -0.128
RESID 375 (E): CA 59.830 59.830 59.400 0.430
RESID 375 (E): CB 29.220 29.220 29.613 -0.393
RESID 375 (E): H 8.060 8.060 7.836 0.224
RESID 376 (C): N 117.330 117.330 117.595 -0.265
RESID 376 (C): HA 3.960 3.960 4.054 -0.094
RESID 376 (C): C 176.540 176.540 177.078 -0.538
RESID 376 (C): CA 64.510 64.510 64.288 0.222
RESID 376 (C): CB 27.270 27.270 27.371 -0.101
RESID 376 (C): H 8.130 8.130 7.857 0.273
RESID 377 (N): N 117.140 117.140 118.368 -1.228
RESID 377 (N): HA 4.290 4.290 4.418 -0.128
RESID 377 (N): C 176.980 176.980 176.967 0.013
RESID 377 (N): CA 56.460 56.460 56.261 0.199
RESID 377 (N): CB 38.440 38.440 38.304 0.136
RESID 377 (N): H 8.430 8.430 8.007 0.423
RESID 378 (A): N 123.350 123.350 122.782 0.568
RESID 378 (A): HA 4.130 4.130 4.049 0.081
RESID 378 (A): C 180.510 180.510 179.776 0.734
RESID 378 (A): CA 55.120 55.120 55.122 -0.002
RESID 378 (A): CB 17.960 17.960 18.338 -0.378
RESID 378 (A): H 8.130 8.130 7.981 0.149
RESID 379 (I): N 120.880 120.880 119.182 1.698
RESID 379 (I): HA 3.680 3.680 3.621 0.059
RESID 379 (I): C 178.260 178.260 178.126 0.134
RESID 379 (I): CA 64.860 64.860 65.812 -0.952
RESID 379 (I): CB 38.080 38.080 38.018 0.062
RESID 379 (I): H 8.010 8.010 7.687 0.323
RESID 380 (I): N 119.970 119.970 120.194 -0.224
RESID 380 (I): HA 3.430 3.430 3.824 -0.394
RESID 380 (I): C 177.660 177.660 178.350 -0.690
RESID 380 (I): CA 65.490 65.490 65.669 -0.179
RESID 380 (I): CB 38.060 38.060 37.786 0.274
RESID 380 (I): H 8.060 8.060 7.803 0.257
RESID 381 (E): N 118.640 118.640 119.592 -0.952
RESID 381 (E): HA 3.970 3.970 3.919 0.051
RESID 381 (E): C 178.440 178.440 178.982 -0.542
RESID 381 (E): CA 59.260 59.260 59.388 -0.128
RESID 381 (E): CB 29.570 29.570 29.212 0.358
RESID 381 (E): H 8.140 8.140 8.050 0.090
RESID 382 (Q): N 117.770 117.770 118.447 -0.677
RESID 382 (Q): HA 4.040 4.040 3.714 0.326
RESID 382 (Q): C 177.550 177.550 178.599 -1.049
RESID 382 (Q): CA 58.170 58.170 58.717 -0.547
RESID 382 (Q): CB 28.770 28.770 28.326 0.444
RESID 382 (Q): H 7.710 7.710 7.881 -0.171
RESID 383 (F): N 118.750 118.750 119.435 -0.685
RESID 383 (F): HA 4.490 4.490 4.365 0.125
RESID 383 (F): C 176.570 176.570 178.159 -1.589
RESID 383 (F): CA 59.360 59.360 62.482 -3.122
RESID 383 (F): CB 38.760 38.760 38.719 0.041
RESID 383 (F): H 7.880 7.880 7.822 0.058
RESID 384 (I): N 118.200 118.200 119.478 -1.278
RESID 384 (I): HA 3.720 3.720 3.791 -0.071
RESID 384 (I): C 177.450 177.450 177.046 0.404
RESID 384 (I): CA 64.280 64.280 64.829 -0.549
RESID 384 (I): CB 37.870 37.870 37.928 -0.058
RESID 384 (I): H 7.950 7.950 7.670 0.280
RESID 385 (D): N 119.750 119.750 117.759 1.991
RESID 385 (D): HA 4.440 4.440 4.299 0.141
RESID 385 (D): C 177.620 177.620 177.889 -0.269
RESID 385 (D): CA 56.500 56.500 56.942 -0.442
RESID 385 (D): CB 40.860 40.860 40.779 0.081
RESID 385 (D): H 7.840 7.840 7.747 0.093
RESID 386 (Y): N 118.370 118.370 117.444 0.926
RESID 386 (Y): HA 4.430 4.430 4.322 0.108
RESID 386 (Y): C 176.320 176.320 177.236 -0.916
RESID 386 (Y): CA 58.940 58.940 59.510 -0.570
RESID 386 (Y): CB 38.440 38.440 38.804 -0.364
RESID 386 (Y): H 7.760 7.760 7.386 0.374
RESID 387 (L): N 119.730 119.730 120.593 -0.863
RESID 387 (L): HA 4.230 4.230 4.236 -0.006
RESID 387 (L): C 175.900 175.900 176.157 -0.257
RESID 387 (L): CA 55.090 55.090 55.015 0.075
RESID 387 (L): CB 42.670 42.670 42.307 0.363
RESID 387 (L): H 7.660 7.660 7.656 0.004
N HA C CA CB H
RESID 281 (T): ----- 0.366 ----- -3.314 1.377 -----
RESID 283 (P): ----- -0.228 ----- 0.143 -0.039 -----
RESID 284 (I): -2.403 -0.426 -0.429 1.607 0.047 -0.048
RESID 285 (I): 0.929 -0.036 -1.339 -0.220 0.209 -0.029
RESID 286 (E): 0.375 -0.024 1.330 -0.071 0.116 0.575
RESID 287 (L): 2.006 -0.054 -1.101 0.237 0.233 0.478
RESID 288 (S): 2.694 0.126 -0.985 -0.109 -0.423 0.221
RESID 289 (N): -1.856 -0.234 0.564 -0.041 -0.176 0.457
RESID 290 (T): 0.682 -0.167 -1.025 0.988 -0.007 0.026
RESID 291 (A): -0.022 -0.076 -0.683 0.144 -0.413 0.641
RESID 292 (D): -1.438 0.018 -0.461 0.005 -0.197 0.296
RESID 293 (K): -0.901 -0.340 1.065 -0.178 -0.251 0.121
RESID 294 (I): 2.724 -0.323 0.215 -0.446 0.408 0.447
RESID 295 (A): 1.050 -0.218 0.436 0.535 -0.445 0.763
RESID 296 (E): -0.881 -0.019 -1.106 -0.018 0.066 -0.090
RESID 297 (G): -1.790 ----- -0.209 0.404 ----- -0.167
RESID 298 (N): -1.333 0.033 -1.025 -0.094 -0.430 0.014
RESID 299 (L): -2.924 -0.069 -1.926 -1.399 -0.285 0.308
RESID 300 (E): -3.638 0.004 -0.299 -0.931 -0.097 -0.612
RESID 301 (A): -0.303 -0.269 -1.545 0.396 -0.483 -0.532
RESID 302 (E): -2.609 -0.132 0.305 -0.635 -0.303 -0.468
RESID 303 (V): 3.809 0.065 ----- -0.423 0.026 0.817
RESID 304 (P): ----- -0.178 ----- 0.530 -0.597 -----
RESID 305 (H): -8.741 -0.004 -1.429 0.500 0.385 -0.538
RESID 306 (Q): -2.903 -0.037 -0.777 -0.245 1.843 -0.307
RESID 307 (N): -1.961 0.030 0.507 -0.510 -1.007 0.031
RESID 308 (R): -0.819 -0.124 ----- 0.297 1.963 -0.298
RESID 309 (A): ----- 0.245 -0.455 -1.036 -0.344 -----
RESID 310 (D): -1.272 0.021 -0.359 -0.776 0.962 -0.256
RESID 311 (E): 0.776 -0.189 -1.002 0.652 -1.745 1.257
RESID 312 (I): -0.651 -0.300 -0.687 0.508 -0.804 -0.193
RESID 313 (G): -0.927 ----- 0.012 -0.274 ----- -0.402
RESID 314 (I): -0.636 -0.060 1.517 -0.240 -0.362 -0.284
RESID 315 (L): -0.162 0.049 0.318 -0.212 -0.089 -0.080
RESID 316 (A): 1.854 -0.095 0.233 0.659 1.519 0.985
RESID 317 (K): -1.642 -0.085 0.558 0.798 ----- 0.420
RESID 318 (S): 3.342 0.148 0.769 0.675 0.091 0.006
RESID 319 (I): 0.831 -0.060 -0.658 -0.113 -0.849 0.539
RESID 320 (E): 2.375 0.643 -0.457 -1.016 -1.531 0.326
RESID 321 (R): 0.480 -0.116 0.873 1.080 -0.352 0.190
RESID 322 (L): 1.974 -0.010 -0.630 0.599 0.080 0.042
RESID 323 (R): 1.964 -0.253 -0.455 0.961 0.286 0.919
RESID 324 (R): -1.419 -0.205 0.324 0.869 0.132 0.502
RESID 325 (S): 1.082 -0.065 -0.599 -0.008 0.049 0.375
RESID 326 (L): 1.649 0.059 -0.913 0.453 0.399 0.468
RESID 327 (K): 0.009 0.014 0.231 -0.077 -0.277 0.537
RESID 328 (Q): -0.935 0.027 -0.434 -0.506 -0.193 0.120
RESID 329 (L): -1.142 -0.095 0.559 0.367 0.757 -0.319
RESID 330 (A): 1.260 0.136 1.055 0.204 0.306 0.528
RESID 331 (D): 2.530 0.083 0.715 -0.187 -0.534 0.886
RESID 332 (D): 1.471 0.156 0.591 0.060 -0.069 0.184
RESID 333 (R): -0.033 -0.024 -0.763 -0.879 -0.004 0.117
RESID 334 (T): -1.071 -0.115 0.003 -0.616 0.403 0.336
RESID 335 (L): 1.660 0.136 1.337 -0.251 0.237 0.006
RESID 336 (L): 1.697 0.136 0.846 -0.318 0.080 0.201
RESID 337 (M): -1.918 0.271 1.827 -1.370 -0.280 0.491
RESID 338 (A): 2.655 0.105 0.881 0.006 -0.057 0.293
RESID 339 (G): -0.016 ----- -0.956 0.078 ----- 0.199
RESID 340 (V): -1.555 0.262 -1.190 -0.756 0.113 0.358
RESID 341 (S): -3.643 -0.024 -0.876 -0.510 0.151 -0.003
RESID 342 (H): -2.253 0.211 -0.148 -0.671 0.471 -0.120
RESID 343 (D): 0.585 0.109 -0.318 0.335 -0.576 0.634
RESID 344 (L): -1.919 0.199 -1.339 -0.409 1.842 0.377
RESID 345 (R): -4.314 0.038 0.780 -0.564 0.180 -0.510
RESID 346 (T): 0.368 -0.069 ----- 0.109 0.072 -0.106
RESID 347 (P): ----- -0.158 ----- 0.034 0.145 -----
RESID 348 (L): -3.996 0.046 0.106 0.218 -0.010 -0.622
RESID 349 (T): 1.513 0.026 -0.527 -0.091 0.347 0.199
RESID 350 (R): -0.950 -0.033 1.540 1.444 0.984 -0.073
RESID 351 (I): 2.423 0.086 -0.682 0.301 0.083 0.198
RESID 352 (R): -0.364 -0.111 0.492 -0.064 -0.599 0.037
RESID 353 (L): 0.975 0.025 0.854 0.224 -0.367 0.478
RESID 354 (A): 1.454 0.049 1.294 0.374 -0.609 0.034
RESID 355 (T): -2.998 -0.056 0.382 0.215 0.267 -0.081
RESID 356 (E): 0.685 -0.142 -0.147 0.181 0.017 -0.311
RESID 357 (M): -1.170 0.168 -0.337 -1.127 -0.829 0.103
RESID 358 (M): 1.430 -0.271 -0.711 1.839 0.707 -0.363
RESID 359 (S): 0.664 -0.229 0.660 1.597 0.250 1.389
RESID 360 (E): 2.657 ----- ----- 0.031 0.137 -0.192
RESID 361 (Q): ----- 0.058 -0.596 0.374 -0.534 -----
RESID 362 (D): 1.111 0.301 -0.140 0.592 0.184 0.102
RESID 363 (G): 1.019 ----- ----- 0.349 ----- -0.317
RESID 364 (Y): ----- 0.178 0.199 1.193 0.043 0.077
RESID 365 (L): 4.341 0.030 -0.388 0.584 0.430 0.088
RESID 366 (A): 0.813 -0.199 -0.046 1.148 0.178 -0.111
RESID 367 (E): -1.668 0.023 -1.286 -0.273 0.125 -0.412
RESID 368 (S): 0.601 -0.131 -0.230 -0.314 0.084 0.117
RESID 369 (I): -0.226 -0.008 0.046 0.650 0.405 0.949
RESID 370 (N): -1.146 -0.078 2.250 0.106 -0.085 0.173
RESID 371 (K): 1.383 0.100 0.692 -0.065 -0.598 0.114
RESID 372 (D): 2.866 -0.383 0.507 1.123 0.662 0.191
RESID 373 (I): 2.766 -0.020 0.583 -0.317 -0.575 0.875
RESID 374 (E): 0.423 0.233 1.140 -0.396 -0.492 0.159
RESID 375 (E): 2.043 0.088 -0.128 0.430 -0.393 0.224
RESID 376 (C): -0.265 -0.094 -0.538 0.222 -0.101 0.273
RESID 377 (N): -1.228 -0.128 0.013 0.199 0.136 0.423
RESID 378 (A): 0.568 0.081 0.734 -0.002 -0.378 0.149
RESID 379 (I): 1.698 0.059 0.134 -0.952 0.062 0.323
RESID 380 (I): -0.224 -0.394 -0.690 -0.179 0.274 0.257
RESID 381 (E): -0.952 0.051 -0.542 -0.128 0.358 0.090
RESID 382 (Q): -0.677 0.326 -1.049 -0.547 0.444 -0.171
RESID 383 (F): -0.685 0.125 -1.589 -3.122 0.041 0.058
RESID 384 (I): -1.278 -0.071 0.404 -0.549 -0.058 0.280
RESID 385 (D): 1.991 0.141 -0.269 -0.442 0.081 0.093
RESID 386 (Y): 0.926 0.108 -0.916 -0.570 -0.364 0.374
RESID 387 (L): -0.863 -0.006 -0.257 0.075 0.363 0.004
DATA CS_STAT_INFO N RMS: 2.004 ppm Count: 99 Average Difference: 0.016 +/- 2.014 ppm
DATA CS_STAT_INFO HA RMS: 0.204 ppm Count: 110 Average Difference: -0.017 +/- 0.204 ppm
DATA CS_STAT_INFO C RMS: 0.836 ppm Count: 97 Average Difference: 0.080 +/- 0.836 ppm
DATA CS_STAT_INFO CA RMS: 0.776 ppm Count: 107 Average Difference: 0.024 +/- 0.779 ppm
DATA CS_STAT_INFO CB RMS: 0.614 ppm Count: 102 Average Difference: -0.043 +/- 0.616 ppm
DATA CS_STAT_INFO HN RMS: 0.424 ppm Count: 100 Average Difference: -0.163 +/- 0.394 ppm
############################################################################
For conformer 5:
Atom Original Corrected SPARTA Difference
RESID 280 (I): HA 4.190 4.190 3.777 0.412
RESID 280 (I): CA 61.650 61.650 64.341 -2.691
RESID 280 (I): CB 38.520 38.520 37.493 1.027
RESID 281 (T): HA 4.340 4.340 3.983 0.357
RESID 281 (T): CA 62.680 62.680 66.550 -3.870
RESID 281 (T): CB 69.630 69.630 68.380 1.250
RESID 283 (P): HA 4.230 4.230 4.496 -0.266
RESID 283 (P): CA 65.940 65.940 65.749 0.191
RESID 283 (P): CB 30.730 30.730 30.813 -0.083
RESID 284 (I): N 115.670 115.670 118.885 -3.215
RESID 284 (I): HA 3.420 3.420 3.831 -0.411
RESID 284 (I): C 177.820 177.820 178.281 -0.461
RESID 284 (I): CA 65.540 65.540 63.775 1.765
RESID 284 (I): CB 36.810 36.810 36.857 -0.047
RESID 284 (I): H 7.300 7.300 7.215 0.085
RESID 285 (I): N 121.880 121.880 120.740 1.140
RESID 285 (I): HA 3.800 3.800 3.815 -0.015
RESID 285 (I): C 177.690 177.690 178.987 -1.297
RESID 285 (I): CA 62.880 62.880 63.170 -0.290
RESID 285 (I): CB 36.560 36.560 36.324 0.236
RESID 285 (I): H 7.880 7.880 7.697 0.183
RESID 286 (E): N 120.580 120.580 120.399 0.181
RESID 286 (E): HA 4.080 4.080 4.059 0.021
RESID 286 (E): C 180.980 180.980 179.533 1.447
RESID 286 (E): CA 59.630 59.630 59.792 -0.162
RESID 286 (E): CB 29.550 29.550 29.592 -0.042
RESID 286 (E): H 8.450 8.450 7.893 0.557
RESID 287 (L): N 121.340 121.340 119.436 1.904
RESID 287 (L): HA 4.010 4.010 4.055 -0.045
RESID 287 (L): C 178.030 178.030 179.047 -1.017
RESID 287 (L): CA 58.310 58.310 58.098 0.212
RESID 287 (L): CB 42.050 42.050 41.934 0.116
RESID 287 (L): H 8.490 8.490 7.986 0.504
RESID 288 (S): N 117.590 117.590 114.951 2.639
RESID 288 (S): HA 4.190 4.190 4.080 0.110
RESID 288 (S): C 175.660 175.660 176.743 -1.083
RESID 288 (S): CA 61.670 61.670 61.859 -0.189
RESID 288 (S): CB 62.490 62.490 62.943 -0.453
RESID 288 (S): H 8.330 8.330 8.131 0.199
RESID 289 (N): N 119.150 119.150 121.087 -1.937
RESID 289 (N): HA 4.450 4.450 4.521 -0.071
RESID 289 (N): C 178.480 178.480 177.856 0.624
RESID 289 (N): CA 55.870 55.870 56.185 -0.315
RESID 289 (N): CB 38.090 38.090 38.352 -0.262
RESID 289 (N): H 8.650 8.650 8.238 0.412
RESID 290 (T): N 117.650 117.650 117.576 0.074
RESID 290 (T): HA 3.830 3.830 3.934 -0.104
RESID 290 (T): C 175.030 175.030 176.056 -1.026
RESID 290 (T): CA 67.790 67.790 67.091 0.699
RESID 290 (T): CB 68.660 68.660 68.747 -0.087
RESID 290 (T): H 8.040 8.040 8.050 -0.010
RESID 291 (A): N 124.470 124.470 124.194 0.276
RESID 291 (A): HA 3.850 3.850 3.922 -0.072
RESID 291 (A): C 178.470 178.470 179.141 -0.671
RESID 291 (A): CA 55.430 55.430 55.165 0.265
RESID 291 (A): CB 17.820 17.820 18.233 -0.413
RESID 291 (A): H 8.530 8.530 7.836 0.694
RESID 292 (D): N 117.560 117.560 119.041 -1.481
RESID 292 (D): HA 4.360 4.360 4.333 0.027
RESID 292 (D): C 178.420 178.420 178.823 -0.403
RESID 292 (D): CA 57.430 57.430 57.679 -0.249
RESID 292 (D): CB 40.130 40.130 40.355 -0.225
RESID 292 (D): H 8.290 8.290 7.989 0.301
RESID 293 (K): N 119.100 119.100 119.879 -0.779
RESID 293 (K): HA 4.010 4.010 4.010 -0.000
RESID 293 (K): C 180.170 180.170 179.090 1.080
RESID 293 (K): CA 59.020 59.020 59.541 -0.520
RESID 293 (K): CB 32.270 32.270 32.468 -0.198
RESID 293 (K): H 7.690 7.690 7.577 0.113
RESID 294 (I): N 122.510 122.510 119.792 2.718
RESID 294 (I): HA 3.690 3.690 4.052 -0.362
RESID 294 (I): C 178.920 178.920 178.744 0.176
RESID 294 (I): CA 64.400 64.400 64.780 -0.380
RESID 294 (I): CB 38.320 38.320 37.884 0.436
RESID 294 (I): H 8.220 8.220 7.747 0.473
RESID 295 (A): N 123.270 123.270 122.325 0.945
RESID 295 (A): HA 3.850 3.850 4.067 -0.217
RESID 295 (A): C 179.390 179.390 178.980 0.410
RESID 295 (A): CA 55.370 55.370 54.870 0.500
RESID 295 (A): CB 17.880 17.880 18.351 -0.471
RESID 295 (A): H 8.580 8.580 7.886 0.694
RESID 296 (E): N 115.530 115.530 116.444 -0.914
RESID 296 (E): HA 4.160 4.160 4.178 -0.018
RESID 296 (E): C 176.560 176.560 177.652 -1.092
RESID 296 (E): CA 56.400 56.400 56.388 0.012
RESID 296 (E): CB 29.830 29.830 29.703 0.127
RESID 296 (E): H 7.680 7.680 7.774 -0.094
RESID 297 (G): N 105.910 105.910 107.792 -1.882
RESID 297 (G): C 174.160 174.160 174.318 -0.158
RESID 297 (G): CA 45.040 45.040 44.599 0.441
RESID 297 (G): H 7.820 7.820 7.874 -0.054
RESID 298 (N): N 120.260 120.260 121.162 -0.902
RESID 298 (N): HA 4.960 4.960 4.992 -0.032
RESID 298 (N): C 174.560 174.560 175.876 -1.316
RESID 298 (N): CA 51.800 51.800 52.113 -0.313
RESID 298 (N): CB 36.750 36.750 37.935 -1.185
RESID 298 (N): H 8.070 8.070 8.096 -0.026
RESID 299 (L): N 119.750 119.750 122.454 -2.704
RESID 299 (L): HA 3.950 3.950 4.035 -0.085
RESID 299 (L): C 176.390 176.390 178.207 -1.817
RESID 299 (L): CA 56.250 56.250 57.593 -1.343
RESID 299 (L): CB 41.260 41.260 41.831 -0.571
RESID 299 (L): H 7.850 7.850 7.583 0.267
RESID 300 (E): N 114.210 114.210 117.600 -3.390
RESID 300 (E): HA 4.230 4.230 4.211 0.019
RESID 300 (E): C 176.050 176.050 175.987 0.063
RESID 300 (E): CA 55.640 55.640 56.200 -0.560
RESID 300 (E): CB 29.410 29.410 29.306 0.104
RESID 300 (E): H 7.840 7.840 8.396 -0.556
RESID 301 (A): N 124.010 124.010 123.944 0.066
RESID 301 (A): HA 3.880 3.880 4.148 -0.268
RESID 301 (A): C 175.390 175.390 176.923 -1.533
RESID 301 (A): CA 52.890 52.890 52.538 0.351
RESID 301 (A): CB 18.570 18.570 19.153 -0.583
RESID 301 (A): H 6.770 6.770 7.271 -0.501
RESID 302 (E): N 120.120 120.120 122.761 -2.641
RESID 302 (E): HA 4.080 4.080 4.174 -0.094
RESID 302 (E): C 176.510 176.510 176.181 0.329
RESID 302 (E): CA 55.150 55.150 56.118 -0.968
RESID 302 (E): CB 30.160 30.160 30.343 -0.183
RESID 302 (E): H 7.880 7.880 8.368 -0.488
RESID 303 (V): N 129.020 129.020 125.829 3.191
RESID 303 (V): HA 4.230 4.230 4.150 0.080
RESID 303 (V): CA 60.440 60.440 60.537 -0.097
RESID 303 (V): CB 31.760 31.760 31.686 0.074
RESID 303 (V): H 8.890 8.890 8.173 0.717
RESID 304 (P): HA 4.400 4.400 4.556 -0.156
RESID 304 (P): CA 62.790 62.790 62.131 0.659
RESID 304 (P): CB 32.120 32.120 32.680 -0.560
RESID 305 (H): N 103.640 103.640 111.342 -7.702
RESID 305 (H): HA 4.210 4.210 4.219 -0.009
RESID 305 (H): C 175.590 175.590 176.567 -0.977
RESID 305 (H): CA 57.950 57.950 57.526 0.424
RESID 305 (H): CB 27.910 27.910 27.147 0.763
RESID 305 (H): H 7.780 7.780 8.355 -0.575
RESID 306 (Q): N 114.840 114.840 118.293 -3.453
RESID 306 (Q): HA 3.990 3.990 4.034 -0.044
RESID 306 (Q): C 176.290 176.290 177.042 -0.752
RESID 306 (Q): CA 58.680 58.680 59.048 -0.368
RESID 306 (Q): CB 30.630 30.630 28.851 1.779
RESID 306 (Q): H 8.010 8.010 8.764 -0.754
RESID 307 (N): N 113.230 113.230 113.430 -0.200
RESID 307 (N): HA 4.640 4.640 4.603 0.037
RESID 307 (N): C 175.610 175.610 175.753 -0.143
RESID 307 (N): CA 52.800 52.800 53.287 -0.487
RESID 307 (N): CB 37.630 37.630 37.716 -0.086
RESID 307 (N): H 8.360 8.360 8.288 0.072
RESID 308 (R): N 119.580 119.580 120.878 -1.298
RESID 308 (R): HA 4.140 4.140 4.263 -0.123
RESID 308 (R): CA 56.950 56.950 56.446 0.504
RESID 308 (R): CB 33.030 33.030 30.914 2.116
RESID 308 (R): H 7.160 7.160 7.478 -0.318
RESID 309 (A): HA 4.530 4.530 4.273 0.257
RESID 309 (A): C 176.610 176.610 177.082 -0.472
RESID 309 (A): CA 51.650 51.650 52.731 -1.081
RESID 309 (A): CB 18.830 18.830 19.146 -0.316
RESID 310 (D): N 117.680 117.680 118.851 -1.171
RESID 310 (D): HA 4.660 4.660 4.643 0.017
RESID 310 (D): C 176.740 176.740 177.096 -0.356
RESID 310 (D): CA 52.240 52.240 52.933 -0.693
RESID 310 (D): CB 41.580 41.580 40.634 0.946
RESID 310 (D): H 7.460 7.460 7.699 -0.239
RESID 311 (E): N 118.110 118.110 117.323 0.787
RESID 311 (E): HA 3.870 3.870 4.063 -0.193
RESID 311 (E): C 177.440 177.440 178.446 -1.006
RESID 311 (E): CA 60.460 60.460 59.779 0.681
RESID 311 (E): CB 27.660 27.660 29.389 -1.729
RESID 311 (E): H 9.910 9.910 8.645 1.265
RESID 312 (I): N 118.790 118.790 119.453 -0.663
RESID 312 (I): HA 3.570 3.570 3.871 -0.301
RESID 312 (I): C 177.460 177.460 178.138 -0.678
RESID 312 (I): CA 63.170 63.170 62.771 0.399
RESID 312 (I): CB 35.770 35.770 36.633 -0.863
RESID 312 (I): H 7.420 7.420 7.629 -0.209
RESID 313 (G): N 108.320 108.320 109.294 -0.974
RESID 313 (G): C 176.200 176.200 176.173 0.027
RESID 313 (G): CA 47.090 47.090 47.383 -0.293
RESID 313 (G): H 7.510 7.510 7.892 -0.382
RESID 314 (I): N 121.890 121.890 122.458 -0.568
RESID 314 (I): HA 3.630 3.630 3.696 -0.066
RESID 314 (I): C 179.070 179.070 177.573 1.497
RESID 314 (I): CA 64.750 64.750 65.002 -0.252
RESID 314 (I): CB 37.610 37.610 37.980 -0.370
RESID 314 (I): H 7.390 7.390 7.595 -0.205
RESID 315 (L): N 121.370 121.370 121.556 -0.186
RESID 315 (L): HA 4.120 4.120 4.075 0.045
RESID 315 (L): C 178.560 178.560 178.215 0.345
RESID 315 (L): CA 57.620 57.620 57.750 -0.130
RESID 315 (L): CB 41.490 41.490 41.533 -0.043
RESID 315 (L): H 7.770 7.770 7.805 -0.035
RESID 316 (A): N 123.480 123.480 121.651 1.829
RESID 316 (A): HA 3.840 3.840 3.935 -0.095
RESID 316 (A): C 179.700 179.700 179.518 0.182
RESID 316 (A): CA 56.180 56.180 55.498 0.682
RESID 316 (A): CB 19.870 19.870 18.372 1.498
RESID 316 (A): H 9.020 9.020 8.113 0.907
RESID 317 (K): N 116.890 116.890 118.398 -1.508
RESID 317 (K): HA 3.900 3.900 3.978 -0.078
RESID 317 (K): C 179.730 179.730 179.167 0.563
RESID 317 (K): CA 60.430 60.430 59.536 0.894
RESID 317 (K): H 8.320 8.320 7.883 0.437
RESID 318 (S): N 119.130 119.130 115.774 3.356
RESID 318 (S): HA 4.340 4.340 4.199 0.141
RESID 318 (S): C 177.430 177.430 176.664 0.766
RESID 318 (S): CA 62.630 62.630 61.947 0.683
RESID 318 (S): CB 63.050 63.050 62.923 0.127
RESID 318 (S): H 8.060 8.060 7.958 0.102
RESID 319 (I): N 124.020 124.020 123.030 0.990
RESID 319 (I): HA 3.640 3.640 3.719 -0.079
RESID 319 (I): C 177.190 177.190 177.825 -0.635
RESID 319 (I): CA 65.020 65.020 65.060 -0.040
RESID 319 (I): CB 36.790 36.790 37.578 -0.788
RESID 319 (I): H 8.250 8.250 7.713 0.537
RESID 320 (E): N 123.090 123.090 120.951 2.139
RESID 320 (E): HA 4.600 4.600 3.954 0.646
RESID 320 (E): C 178.190 178.190 178.642 -0.452
RESID 320 (E): CA 58.430 58.430 59.504 -1.074
RESID 320 (E): CB 27.700 27.700 29.219 -1.519
RESID 320 (E): H 8.390 8.390 8.075 0.315
RESID 321 (R): N 119.760 119.760 119.186 0.574
RESID 321 (R): HA 3.930 3.930 4.049 -0.119
RESID 321 (R): C 179.950 179.950 179.052 0.898
RESID 321 (R): CA 60.440 60.440 59.374 1.066
RESID 321 (R): CB 29.770 29.770 30.139 -0.369
RESID 321 (R): H 8.000 8.000 7.843 0.157
RESID 322 (L): N 121.360 121.360 119.750 1.610
RESID 322 (L): HA 4.020 4.020 3.962 0.058
RESID 322 (L): C 178.040 178.040 178.725 -0.685
RESID 322 (L): CA 58.550 58.550 57.905 0.645
RESID 322 (L): CB 41.650 41.650 41.460 0.190
RESID 322 (L): H 7.870 7.870 7.853 0.017
RESID 323 (R): N 121.390 121.390 119.250 2.140
RESID 323 (R): HA 3.690 3.690 3.920 -0.230
RESID 323 (R): C 178.120 178.120 178.345 -0.225
RESID 323 (R): CA 60.630 60.630 59.733 0.896
RESID 323 (R): CB 30.230 30.230 29.952 0.278
RESID 323 (R): H 8.730 8.730 7.876 0.854
RESID 324 (R): N 116.720 116.720 118.832 -2.112
RESID 324 (R): HA 3.840 3.840 4.002 -0.162
RESID 324 (R): C 179.060 179.060 178.364 0.696
RESID 324 (R): CA 59.930 59.930 59.927 0.003
RESID 324 (R): CB 29.830 29.830 30.171 -0.341
RESID 324 (R): H 8.550 8.550 8.106 0.444
RESID 325 (S): N 117.600 117.600 116.421 1.179
RESID 325 (S): HA 4.120 4.120 4.170 -0.050
RESID 325 (S): C 176.050 176.050 176.763 -0.713
RESID 325 (S): CA 62.630 62.630 62.316 0.314
RESID 325 (S): CB 62.950 62.950 62.991 -0.041
RESID 325 (S): H 8.170 8.170 7.849 0.321
RESID 326 (L): N 123.730 123.730 121.950 1.780
RESID 326 (L): HA 3.990 3.990 3.926 0.064
RESID 326 (L): C 177.380 177.380 178.296 -0.916
RESID 326 (L): CA 58.580 58.580 58.057 0.523
RESID 326 (L): CB 42.190 42.190 41.707 0.483
RESID 326 (L): H 8.190 8.190 7.839 0.351
RESID 327 (K): N 119.170 119.170 119.397 -0.227
RESID 327 (K): HA 3.860 3.860 3.849 0.011
RESID 327 (K): C 179.050 179.050 178.782 0.268
RESID 327 (K): CA 59.700 59.700 59.851 -0.151
RESID 327 (K): CB 32.020 32.020 32.250 -0.230
RESID 327 (K): H 8.580 8.580 7.976 0.604
RESID 328 (Q): N 118.180 118.180 119.423 -1.243
RESID 328 (Q): HA 4.080 4.080 4.037 0.043
RESID 328 (Q): C 177.960 177.960 178.416 -0.456
RESID 328 (Q): CA 58.690 58.690 59.104 -0.414
RESID 328 (Q): CB 28.450 28.450 28.697 -0.247
RESID 328 (Q): H 8.080 8.080 7.911 0.169
RESID 329 (L): N 118.740 118.740 119.980 -1.240
RESID 329 (L): HA 4.150 4.150 3.933 0.217
RESID 329 (L): C 179.580 179.580 178.715 0.865
RESID 329 (L): CA 58.080 58.080 57.874 0.206
RESID 329 (L): CB 42.620 42.620 41.758 0.862
RESID 329 (L): H 7.680 7.680 8.012 -0.332
RESID 330 (A): N 123.330 123.330 121.882 1.448
RESID 330 (A): HA 4.050 4.050 3.911 0.139
RESID 330 (A): C 180.530 180.530 179.487 1.043
RESID 330 (A): CA 55.630 55.630 55.418 0.212
RESID 330 (A): CB 18.320 18.320 18.003 0.317
RESID 330 (A): H 8.390 8.390 7.970 0.420
RESID 331 (D): N 121.350 121.350 119.411 1.939
RESID 331 (D): HA 4.420 4.420 4.378 0.042
RESID 331 (D): C 179.100 179.100 178.537 0.563
RESID 331 (D): CA 57.430 57.430 57.501 -0.071
RESID 331 (D): CB 39.630 39.630 40.368 -0.738
RESID 331 (D): H 8.820 8.820 8.054 0.766
RESID 332 (D): N 121.570 121.570 120.171 1.399
RESID 332 (D): HA 4.490 4.490 4.370 0.120
RESID 332 (D): C 179.080 179.080 178.499 0.581
RESID 332 (D): CA 57.380 57.380 57.401 -0.021
RESID 332 (D): CB 40.440 40.440 40.646 -0.206
RESID 332 (D): H 8.420 8.420 8.245 0.175
RESID 333 (R): N 120.250 120.250 119.702 0.548
RESID 333 (R): HA 3.940 3.940 3.973 -0.033
RESID 333 (R): C 177.770 177.770 178.625 -0.855
RESID 333 (R): CA 58.790 58.790 59.646 -0.856
RESID 333 (R): CB 30.300 30.300 30.401 -0.101
RESID 333 (R): H 7.900 7.900 7.812 0.088
RESID 334 (T): N 115.160 115.160 114.211 0.949
RESID 334 (T): HA 3.960 3.960 4.112 -0.152
RESID 334 (T): C 176.690 176.690 176.738 -0.048
RESID 334 (T): CA 66.430 66.430 66.108 0.322
RESID 334 (T): CB 68.720 68.720 68.368 0.352
RESID 334 (T): H 7.940 7.940 7.687 0.253
RESID 335 (L): N 123.040 123.040 122.312 0.728
RESID 335 (L): HA 4.070 4.070 3.980 0.090
RESID 335 (L): C 180.040 180.040 179.121 0.919
RESID 335 (L): CA 57.690 57.690 57.464 0.226
RESID 335 (L): CB 41.810 41.810 41.424 0.386
RESID 335 (L): H 7.860 7.860 7.817 0.043
RESID 336 (L): N 121.600 121.600 120.592 1.008
RESID 336 (L): HA 4.020 4.020 3.881 0.139
RESID 336 (L): C 179.360 179.360 178.398 0.962
RESID 336 (L): CA 57.900 57.900 58.287 -0.387
RESID 336 (L): CB 41.970 41.970 41.850 0.120
RESID 336 (L): H 8.180 8.180 8.109 0.071
RESID 337 (M): N 116.900 116.900 118.393 -1.493
RESID 337 (M): HA 4.110 4.110 3.877 0.233
RESID 337 (M): C 179.750 179.750 177.962 1.788
RESID 337 (M): CA 57.850 57.850 59.011 -1.161
RESID 337 (M): CB 32.200 32.200 32.433 -0.233
RESID 337 (M): H 8.160 8.160 7.656 0.504
RESID 338 (A): N 122.990 122.990 120.410 2.580
RESID 338 (A): HA 4.110 4.110 4.006 0.104
RESID 338 (A): C 180.420 180.420 179.525 0.895
RESID 338 (A): CA 55.270 55.270 55.265 0.005
RESID 338 (A): CB 17.960 17.960 18.006 -0.046
RESID 338 (A): H 8.090 8.090 7.828 0.262
RESID 339 (G): N 106.980 106.980 106.847 0.133
RESID 339 (G): C 175.240 175.240 176.168 -0.928
RESID 339 (G): CA 47.190 47.190 47.228 -0.038
RESID 339 (G): H 8.070 8.070 7.977 0.093
RESID 340 (V): N 120.660 120.660 121.717 -1.057
RESID 340 (V): HA 3.780 3.780 3.642 0.138
RESID 340 (V): C 176.960 176.960 177.927 -0.967
RESID 340 (V): CA 65.620 65.620 65.995 -0.375
RESID 340 (V): CB 31.690 31.690 31.311 0.379
RESID 340 (V): H 8.100 8.100 7.654 0.446
RESID 341 (S): N 112.150 112.150 114.947 -2.797
RESID 341 (S): HA 4.000 4.000 4.013 -0.013
RESID 341 (S): C 175.860 175.860 176.626 -0.766
RESID 341 (S): CA 61.240 61.240 61.816 -0.576
RESID 341 (S): CB 63.260 63.260 63.161 0.099
RESID 341 (S): H 7.810 7.810 7.791 0.019
RESID 342 (H): N 118.910 118.910 120.521 -1.611
RESID 342 (H): HA 4.440 4.440 4.226 0.214
RESID 342 (H): C 177.780 177.780 178.197 -0.417
RESID 342 (H): CA 59.160 59.160 59.984 -0.824
RESID 342 (H): CB 30.400 30.400 29.886 0.514
RESID 342 (H): H 7.830 7.830 7.871 -0.041
RESID 343 (D): N 120.590 120.590 120.078 0.512
RESID 343 (D): HA 4.440 4.440 4.393 0.047
RESID 343 (D): C 178.470 178.470 178.813 -0.343
RESID 343 (D): CA 57.500 57.500 57.270 0.230
RESID 343 (D): CB 39.880 39.880 40.538 -0.658
RESID 343 (D): H 8.580 8.580 7.897 0.683
RESID 344 (L): N 117.900 117.900 120.044 -2.144
RESID 344 (L): HA 4.190 4.190 3.988 0.202
RESID 344 (L): C 177.010 177.010 178.289 -1.279
RESID 344 (L): CA 56.810 56.810 57.281 -0.471
RESID 344 (L): CB 43.300 43.300 41.642 1.658
RESID 344 (L): H 8.300 8.300 7.920 0.380
RESID 345 (R): N 114.380 114.380 118.971 -4.591
RESID 345 (R): HA 3.930 3.930 3.915 0.015
RESID 345 (R): C 178.840 178.840 178.111 0.729
RESID 345 (R): CA 59.420 59.420 59.756 -0.336
RESID 345 (R): CB 30.210 30.210 29.961 0.249
RESID 345 (R): H 7.280 7.280 7.786 -0.506
RESID 346 (T): N 115.370 115.370 115.006 0.364
RESID 346 (T): HA 4.060 4.060 4.133 -0.073
RESID 346 (T): CA 68.800 68.800 68.416 0.384
RESID 346 (T): CB 66.590 66.590 66.933 -0.343
RESID 346 (T): H 7.540 7.540 7.616 -0.076
RESID 347 (P): HA 4.090 4.090 4.254 -0.164
RESID 347 (P): CA 65.860 65.860 65.791 0.069
RESID 347 (P): CB 31.380 31.380 31.314 0.066
RESID 348 (L): N 114.830 114.830 118.823 -3.993
RESID 348 (L): HA 3.950 3.950 3.922 0.028
RESID 348 (L): C 179.120 179.120 179.248 -0.128
RESID 348 (L): CA 58.450 58.450 58.149 0.301
RESID 348 (L): CB 41.320 41.320 41.560 -0.240
RESID 348 (L): H 6.970 6.970 7.749 -0.779
RESID 349 (T): N 116.230 116.230 115.145 1.085
RESID 349 (T): HA 3.880 3.880 3.879 0.001
RESID 349 (T): C 176.100 176.100 176.887 -0.787
RESID 349 (T): CA 66.760 66.760 66.801 -0.041
RESID 349 (T): CB 68.770 68.770 68.417 0.353
RESID 349 (T): H 8.090 8.090 7.900 0.190
RESID 350 (R): N 121.190 121.190 121.409 -0.219
RESID 350 (R): HA 3.970 3.970 4.020 -0.050
RESID 350 (R): C 180.130 180.130 178.800 1.330
RESID 350 (R): CA 61.030 61.030 59.589 1.441
RESID 350 (R): CB 31.080 31.080 30.032 1.048
RESID 350 (R): H 7.570 7.570 7.566 0.004
RESID 351 (I): N 122.150 122.150 120.078 2.072
RESID 351 (I): HA 3.700 3.700 3.644 0.056
RESID 351 (I): C 177.070 177.070 177.780 -0.710
RESID 351 (I): CA 65.560 65.560 65.305 0.255
RESID 351 (I): CB 37.650 37.650 37.494 0.156
RESID 351 (I): H 8.060 8.060 7.919 0.141
RESID 352 (R): N 120.120 120.120 120.530 -0.410
RESID 352 (R): HA 3.930 3.930 4.035 -0.105
RESID 352 (R): C 179.580 179.580 179.059 0.521
RESID 352 (R): CA 59.340 59.340 59.554 -0.214
RESID 352 (R): CB 29.690 29.690 30.293 -0.603
RESID 352 (R): H 7.700 7.700 7.727 -0.027
RESID 353 (L): N 119.970 119.970 119.137 0.833
RESID 353 (L): HA 4.000 4.000 4.004 -0.004
RESID 353 (L): C 179.600 179.600 178.677 0.923
RESID 353 (L): CA 57.910 57.910 57.659 0.251
RESID 353 (L): CB 41.430 41.430 41.882 -0.452
RESID 353 (L): H 8.260 8.260 7.827 0.433
RESID 354 (A): N 122.390 122.390 120.932 1.458
RESID 354 (A): HA 4.070 4.070 3.987 0.083
RESID 354 (A): C 180.620 180.620 179.390 1.230
RESID 354 (A): CA 55.270 55.270 55.180 0.090
RESID 354 (A): CB 18.030 18.030 18.495 -0.465
RESID 354 (A): H 7.850 7.850 7.946 -0.096
RESID 355 (T): N 107.540 107.540 110.061 -2.521
RESID 355 (T): HA 3.990 3.990 4.070 -0.080
RESID 355 (T): C 177.250 177.250 175.589 1.661
RESID 355 (T): CA 64.970 64.970 64.675 0.295
RESID 355 (T): CB 69.020 69.020 68.540 0.480
RESID 355 (T): H 7.930 7.930 8.088 -0.158
RESID 356 (E): N 120.380 120.380 119.431 0.949
RESID 356 (E): HA 4.090 4.090 4.243 -0.153
RESID 356 (E): C 177.280 177.280 177.751 -0.471
RESID 356 (E): CA 58.020 58.020 58.155 -0.135
RESID 356 (E): CB 29.490 29.490 29.454 0.036
RESID 356 (E): H 7.380 7.380 7.431 -0.051
RESID 357 (M): N 115.510 115.510 116.776 -1.266
RESID 357 (M): HA 4.480 4.480 4.320 0.160
RESID 357 (M): C 176.140 176.140 176.903 -0.763
RESID 357 (M): CA 54.810 54.810 56.267 -1.457
RESID 357 (M): CB 32.660 32.660 33.449 -0.789
RESID 357 (M): H 7.480 7.480 7.328 0.152
RESID 358 (M): N 119.530 119.530 117.759 1.771
RESID 358 (M): HA 4.020 4.020 4.298 -0.278
RESID 358 (M): C 175.670 175.670 176.019 -0.349
RESID 358 (M): CA 57.430 57.430 55.871 1.559
RESID 358 (M): CB 33.860 33.860 33.376 0.484
RESID 358 (M): H 7.010 7.010 7.449 -0.439
RESID 359 (S): N 119.110 119.110 117.714 1.396
RESID 359 (S): HA 4.300 4.300 4.546 -0.246
RESID 359 (S): C 176.160 176.160 175.517 0.643
RESID 359 (S): CA 59.170 59.170 57.520 1.650
RESID 359 (S): CB 64.540 64.540 64.477 0.063
RESID 359 (S): H 9.630 9.630 8.143 1.487
RESID 360 (E): N 124.090 124.090 120.974 3.116
RESID 360 (E): CA 58.880 58.880 58.707 0.173
RESID 360 (E): CB 29.560 29.560 28.976 0.584
RESID 360 (E): H 8.810 8.810 8.903 -0.093
RESID 361 (Q): HA 4.220 4.220 4.199 0.021
RESID 361 (Q): C 176.370 176.370 177.056 -0.686
RESID 361 (Q): CA 58.440 58.440 58.071 0.369
RESID 361 (Q): CB 28.290 28.290 28.714 -0.424
RESID 362 (D): N 118.700 118.700 117.849 0.851
RESID 362 (D): HA 5.070 5.070 4.518 0.552
RESID 362 (D): C 176.740 176.740 176.374 0.366
RESID 362 (D): CA 53.710 53.710 53.062 0.648
RESID 362 (D): CB 40.980 40.980 40.768 0.212
RESID 362 (D): H 7.640 7.640 7.577 0.063
RESID 363 (G): N 110.410 110.410 109.039 1.371
RESID 363 (G): CA 47.890 47.890 47.319 0.571
RESID 363 (G): H 7.940 7.940 8.033 -0.093
RESID 364 (Y): HA 4.430 4.430 4.198 0.232
RESID 364 (Y): C 177.600 177.600 177.710 -0.110
RESID 364 (Y): CA 59.970 59.970 59.906 0.064
RESID 364 (Y): CB 37.100 37.100 37.172 -0.072
RESID 364 (Y): H 8.470 8.470 8.130 0.340
RESID 365 (L): N 124.000 124.000 119.686 4.314
RESID 365 (L): HA 3.920 3.920 3.949 -0.029
RESID 365 (L): C 178.180 178.180 178.671 -0.491
RESID 365 (L): CA 57.050 57.050 56.673 0.377
RESID 365 (L): CB 41.930 41.930 40.973 0.957
RESID 365 (L): H 7.080 7.080 7.083 -0.003
RESID 366 (A): N 123.150 123.150 122.205 0.945
RESID 366 (A): HA 3.790 3.790 3.968 -0.178
RESID 366 (A): C 179.610 179.610 179.610 0.000
RESID 366 (A): CA 55.910 55.910 54.754 1.156
RESID 366 (A): CB 18.450 18.450 18.256 0.194
RESID 366 (A): H 7.880 7.880 7.470 0.410
RESID 367 (E): N 116.750 116.750 118.126 -1.376
RESID 367 (E): HA 4.010 4.010 3.886 0.124
RESID 367 (E): C 177.910 177.910 178.867 -0.957
RESID 367 (E): CA 59.420 59.420 59.621 -0.201
RESID 367 (E): CB 29.620 29.620 29.418 0.202
RESID 367 (E): H 8.100 8.100 8.383 -0.283
RESID 368 (S): N 115.480 115.480 115.228 0.252
RESID 368 (S): HA 4.060 4.060 4.210 -0.150
RESID 368 (S): C 176.360 176.360 176.473 -0.113
RESID 368 (S): CA 61.610 61.610 61.353 0.257
RESID 368 (S): CB 63.080 63.080 62.811 0.269
RESID 368 (S): H 7.520 7.520 7.402 0.118
RESID 369 (I): N 121.710 121.710 121.705 0.005
RESID 369 (I): HA 4.000 4.000 3.962 0.038
RESID 369 (I): C 178.000 178.000 177.969 0.031
RESID 369 (I): CA 65.470 65.470 64.874 0.596
RESID 369 (I): CB 38.030 38.030 37.562 0.468
RESID 369 (I): H 8.400 8.400 7.483 0.917
RESID 370 (N): N 117.810 117.810 119.124 -1.314
RESID 370 (N): HA 4.290 4.290 4.420 -0.130
RESID 370 (N): C 179.730 179.730 177.736 1.994
RESID 370 (N): CA 57.340 57.340 56.412 0.928
RESID 370 (N): CB 38.280 38.280 38.081 0.199
RESID 370 (N): H 8.270 8.270 8.266 0.004
RESID 371 (K): N 121.220 121.220 120.465 0.755
RESID 371 (K): HA 4.090 4.090 3.988 0.102
RESID 371 (K): C 179.250 179.250 178.882 0.368
RESID 371 (K): CA 59.650 59.650 59.843 -0.193
RESID 371 (K): CB 31.730 31.730 32.306 -0.576
RESID 371 (K): H 7.960 7.960 7.967 -0.007
RESID 372 (D): N 122.870 122.870 119.982 2.888
RESID 372 (D): HA 4.060 4.060 4.443 -0.383
RESID 372 (D): C 179.300 179.300 178.833 0.467
RESID 372 (D): CA 58.400 58.400 57.362 1.038
RESID 372 (D): CB 41.130 41.130 40.667 0.463
RESID 372 (D): H 7.920 7.920 7.738 0.182
RESID 373 (I): N 123.090 123.090 116.593 6.497
RESID 373 (I): HA 3.620 3.620 3.737 -0.117
RESID 373 (I): C 178.330 178.330 177.804 0.526
RESID 373 (I): CA 65.080 65.080 64.912 0.168
RESID 373 (I): CB 37.260 37.260 37.365 -0.105
RESID 373 (I): H 8.720 8.720 7.674 1.046
RESID 374 (E): N 120.550 120.550 120.736 -0.186
RESID 374 (E): HA 4.120 4.120 3.907 0.213
RESID 374 (E): C 179.740 179.740 178.901 0.839
RESID 374 (E): CA 59.570 59.570 59.803 -0.233
RESID 374 (E): CB 28.910 28.910 29.166 -0.256
RESID 374 (E): H 8.100 8.100 8.107 -0.007
RESID 375 (E): N 122.040 122.040 120.121 1.919
RESID 375 (E): HA 4.140 4.140 4.062 0.078
RESID 375 (E): C 178.810 178.810 178.873 -0.063
RESID 375 (E): CA 59.830 59.830 59.253 0.577
RESID 375 (E): CB 29.220 29.220 29.675 -0.456
RESID 375 (E): H 8.060 8.060 7.862 0.198
RESID 376 (C): N 117.330 117.330 117.668 -0.338
RESID 376 (C): HA 3.960 3.960 4.020 -0.060
RESID 376 (C): C 176.540 176.540 176.705 -0.165
RESID 376 (C): CA 64.510 64.510 64.232 0.278
RESID 376 (C): CB 27.270 27.270 27.498 -0.228
RESID 376 (C): H 8.130 8.130 8.000 0.130
RESID 377 (N): N 117.140 117.140 118.079 -0.939
RESID 377 (N): HA 4.290 4.290 4.330 -0.040
RESID 377 (N): C 176.980 176.980 176.978 0.002
RESID 377 (N): CA 56.460 56.460 56.398 0.062
RESID 377 (N): CB 38.440 38.440 38.633 -0.193
RESID 377 (N): H 8.430 8.430 7.959 0.471
RESID 378 (A): N 123.350 123.350 123.068 0.282
RESID 378 (A): HA 4.130 4.130 4.048 0.082
RESID 378 (A): C 180.510 180.510 179.754 0.756
RESID 378 (A): CA 55.120 55.120 55.148 -0.028
RESID 378 (A): CB 17.960 17.960 18.337 -0.378
RESID 378 (A): H 8.130 8.130 7.823 0.307
RESID 379 (I): N 120.880 120.880 119.169 1.711
RESID 379 (I): HA 3.680 3.680 3.642 0.038
RESID 379 (I): C 178.260 178.260 178.132 0.128
RESID 379 (I): CA 64.860 64.860 65.780 -0.920
RESID 379 (I): CB 38.080 38.080 38.008 0.072
RESID 379 (I): H 8.010 8.010 7.720 0.290
RESID 380 (I): N 119.970 119.970 119.738 0.232
RESID 380 (I): HA 3.430 3.430 3.735 -0.305
RESID 380 (I): C 177.660 177.660 178.202 -0.542
RESID 380 (I): CA 65.490 65.490 65.806 -0.316
RESID 380 (I): CB 38.060 38.060 37.529 0.531
RESID 380 (I): H 8.060 8.060 7.685 0.375
RESID 381 (E): N 118.640 118.640 119.338 -0.698
RESID 381 (E): HA 3.970 3.970 3.904 0.066
RESID 381 (E): C 178.440 178.440 178.915 -0.475
RESID 381 (E): CA 59.260 59.260 59.772 -0.512
RESID 381 (E): CB 29.570 29.570 29.241 0.329
RESID 381 (E): H 8.140 8.140 8.045 0.095
RESID 382 (Q): N 117.770 117.770 119.512 -1.742
RESID 382 (Q): HA 4.040 4.040 3.925 0.115
RESID 382 (Q): C 177.550 177.550 178.456 -0.906
RESID 382 (Q): CA 58.170 58.170 59.007 -0.837
RESID 382 (Q): CB 28.770 28.770 28.518 0.252
RESID 382 (Q): H 7.710 7.710 7.894 -0.184
RESID 383 (F): N 118.750 118.750 118.773 -0.023
RESID 383 (F): HA 4.490 4.490 4.304 0.186
RESID 383 (F): C 176.570 176.570 178.116 -1.546
RESID 383 (F): CA 59.360 59.360 62.580 -3.220
RESID 383 (F): CB 38.760 38.760 38.959 -0.199
RESID 383 (F): H 7.880 7.880 7.842 0.038
RESID 384 (I): N 118.200 118.200 120.009 -1.809
RESID 384 (I): HA 3.720 3.720 3.753 -0.033
RESID 384 (I): C 177.450 177.450 178.400 -0.950
RESID 384 (I): CA 64.280 64.280 65.131 -0.851
RESID 384 (I): CB 37.870 37.870 37.849 0.021
RESID 384 (I): H 7.950 7.950 7.815 0.135
RESID 385 (D): N 119.750 119.750 120.485 -0.735
RESID 385 (D): HA 4.440 4.440 4.449 -0.009
RESID 385 (D): C 177.620 177.620 178.411 -0.791
RESID 385 (D): CA 56.500 56.500 57.013 -0.513
RESID 385 (D): CB 40.860 40.860 40.695 0.165
RESID 385 (D): H 7.840 7.840 7.875 -0.035
RESID 386 (Y): N 118.370 118.370 117.894 0.476
RESID 386 (Y): HA 4.430 4.430 4.273 0.157
RESID 386 (Y): C 176.320 176.320 177.406 -1.086
RESID 386 (Y): CA 58.940 58.940 60.421 -1.481
RESID 386 (Y): CB 38.440 38.440 38.623 -0.183
RESID 386 (Y): H 7.760 7.760 7.701 0.059
RESID 387 (L): N 119.730 119.730 119.245 0.485
RESID 387 (L): HA 4.230 4.230 4.357 -0.127
RESID 387 (L): C 175.900 175.900 177.638 -1.738
RESID 387 (L): CA 55.090 55.090 56.585 -1.495
RESID 387 (L): CB 42.670 42.670 42.957 -0.287
RESID 387 (L): H 7.660 7.660 7.852 -0.192
N HA C CA CB H
RESID 281 (T): ----- 0.357 ----- -3.870 1.250 -----
RESID 283 (P): ----- -0.266 ----- 0.191 -0.083 -----
RESID 284 (I): -3.215 -0.411 -0.461 1.765 -0.047 0.085
RESID 285 (I): 1.140 -0.015 -1.297 -0.290 0.236 0.183
RESID 286 (E): 0.181 0.021 1.447 -0.162 -0.042 0.557
RESID 287 (L): 1.904 -0.045 -1.017 0.212 0.116 0.504
RESID 288 (S): 2.639 0.110 -1.083 -0.189 -0.453 0.199
RESID 289 (N): -1.937 -0.071 0.624 -0.315 -0.262 0.412
RESID 290 (T): 0.074 -0.104 -1.026 0.699 -0.087 -0.010
RESID 291 (A): 0.276 -0.072 -0.671 0.265 -0.413 0.694
RESID 292 (D): -1.481 0.027 -0.403 -0.249 -0.225 0.301
RESID 293 (K): -0.779 -0.000 1.080 -0.520 -0.198 0.113
RESID 294 (I): 2.718 -0.362 0.176 -0.380 0.436 0.473
RESID 295 (A): 0.945 -0.217 0.410 0.500 -0.471 0.694
RESID 296 (E): -0.914 -0.018 -1.092 0.012 0.127 -0.094
RESID 297 (G): -1.882 ----- -0.158 0.441 ----- -0.054
RESID 298 (N): -0.902 -0.032 -1.316 -0.313 -1.185 -0.026
RESID 299 (L): -2.704 -0.085 -1.817 -1.343 -0.571 0.267
RESID 300 (E): -3.390 0.019 0.063 -0.560 0.104 -0.556
RESID 301 (A): 0.066 -0.268 -1.533 0.351 -0.583 -0.501
RESID 302 (E): -2.641 -0.094 0.329 -0.968 -0.183 -0.488
RESID 303 (V): 3.191 0.080 ----- -0.097 0.074 0.717
RESID 304 (P): ----- -0.156 ----- 0.659 -0.560 -----
RESID 305 (H): -7.702 -0.009 -0.977 0.424 0.763 -0.575
RESID 306 (Q): -3.453 -0.044 -0.752 -0.368 1.779 -0.754
RESID 307 (N): -0.200 0.037 -0.143 -0.487 -0.086 0.072
RESID 308 (R): -1.298 -0.123 ----- 0.504 2.116 -0.318
RESID 309 (A): ----- 0.257 -0.472 -1.081 -0.316 -----
RESID 310 (D): -1.171 0.017 -0.356 -0.693 0.946 -0.239
RESID 311 (E): 0.787 -0.193 -1.006 0.681 -1.729 1.265
RESID 312 (I): -0.663 -0.301 -0.678 0.399 -0.863 -0.209
RESID 313 (G): -0.974 ----- 0.027 -0.293 ----- -0.382
RESID 314 (I): -0.568 -0.066 1.497 -0.252 -0.370 -0.205
RESID 315 (L): -0.186 0.045 0.345 -0.130 -0.043 -0.035
RESID 316 (A): 1.829 -0.095 0.182 0.682 1.498 0.907
RESID 317 (K): -1.508 -0.078 0.563 0.894 ----- 0.437
RESID 318 (S): 3.356 0.141 0.766 0.683 0.127 0.102
RESID 319 (I): 0.990 -0.079 -0.635 -0.040 -0.788 0.537
RESID 320 (E): 2.139 0.646 -0.452 -1.074 -1.519 0.315
RESID 321 (R): 0.574 -0.119 0.898 1.066 -0.369 0.157
RESID 322 (L): 1.610 0.058 -0.685 0.645 0.190 0.017
RESID 323 (R): 2.140 -0.230 -0.225 0.896 0.278 0.854
RESID 324 (R): -2.112 -0.162 0.696 0.003 -0.341 0.444
RESID 325 (S): 1.179 -0.050 -0.713 0.314 -0.041 0.321
RESID 326 (L): 1.780 0.064 -0.916 0.523 0.483 0.351
RESID 327 (K): -0.227 0.011 0.268 -0.151 -0.230 0.604
RESID 328 (Q): -1.243 0.043 -0.456 -0.414 -0.247 0.169
RESID 329 (L): -1.240 0.217 0.865 0.206 0.862 -0.332
RESID 330 (A): 1.448 0.139 1.043 0.212 0.317 0.420
RESID 331 (D): 1.939 0.042 0.563 -0.071 -0.738 0.766
RESID 332 (D): 1.399 0.120 0.581 -0.021 -0.206 0.175
RESID 333 (R): 0.548 -0.033 -0.855 -0.856 -0.101 0.088
RESID 334 (T): 0.949 -0.152 -0.048 0.322 0.352 0.253
RESID 335 (L): 0.728 0.090 0.919 0.226 0.386 0.043
RESID 336 (L): 1.008 0.139 0.962 -0.387 0.120 0.071
RESID 337 (M): -1.493 0.233 1.788 -1.161 -0.233 0.504
RESID 338 (A): 2.580 0.104 0.895 0.005 -0.046 0.262
RESID 339 (G): 0.133 ----- -0.928 -0.038 ----- 0.093
RESID 340 (V): -1.057 0.138 -0.967 -0.375 0.379 0.446
RESID 341 (S): -2.797 -0.013 -0.766 -0.576 0.099 0.019
RESID 342 (H): -1.611 0.214 -0.417 -0.824 0.514 -0.041
RESID 343 (D): 0.512 0.047 -0.343 0.230 -0.658 0.683
RESID 344 (L): -2.144 0.202 -1.279 -0.471 1.658 0.380
RESID 345 (R): -4.591 0.015 0.729 -0.336 0.249 -0.506
RESID 346 (T): 0.364 -0.073 ----- 0.384 -0.343 -0.076
RESID 347 (P): ----- -0.164 ----- 0.069 0.066 -----
RESID 348 (L): -3.993 0.028 -0.128 0.301 -0.240 -0.779
RESID 349 (T): 1.085 0.001 -0.787 -0.041 0.353 0.190
RESID 350 (R): -0.219 -0.050 1.330 1.441 1.048 0.004
RESID 351 (I): 2.072 0.056 -0.710 0.255 0.156 0.141
RESID 352 (R): -0.410 -0.105 0.521 -0.214 -0.603 -0.027
RESID 353 (L): 0.833 -0.004 0.923 0.251 -0.452 0.433
RESID 354 (A): 1.458 0.083 1.230 0.090 -0.465 -0.096
RESID 355 (T): -2.521 -0.080 1.661 0.295 0.480 -0.158
RESID 356 (E): 0.949 -0.153 -0.471 -0.135 0.036 -0.051
RESID 357 (M): -1.266 0.160 -0.763 -1.457 -0.789 0.152
RESID 358 (M): 1.771 -0.278 -0.349 1.559 0.484 -0.439
RESID 359 (S): 1.396 -0.246 0.643 1.650 0.063 1.487
RESID 360 (E): 3.116 ----- ----- 0.173 0.584 -0.093
RESID 361 (Q): ----- 0.021 -0.686 0.369 -0.424 -----
RESID 362 (D): 0.851 0.552 0.366 0.648 0.212 0.063
RESID 363 (G): 1.371 ----- ----- 0.571 ----- -0.093
RESID 364 (Y): ----- 0.232 -0.110 0.064 -0.072 0.340
RESID 365 (L): 4.314 -0.029 -0.491 0.377 0.957 -0.003
RESID 366 (A): 0.945 -0.178 0.000 1.156 0.194 0.410
RESID 367 (E): -1.376 0.124 -0.957 -0.201 0.202 -0.283
RESID 368 (S): 0.252 -0.150 -0.113 0.257 0.269 0.118
RESID 369 (I): 0.005 0.038 0.031 0.596 0.468 0.917
RESID 370 (N): -1.314 -0.130 1.994 0.928 0.199 0.004
RESID 371 (K): 0.755 0.102 0.368 -0.193 -0.576 -0.007
RESID 372 (D): 2.888 -0.383 0.467 1.038 0.463 0.182
RESID 373 (I): 6.497 -0.117 0.526 0.168 -0.105 1.046
RESID 374 (E): -0.186 0.213 0.839 -0.233 -0.256 -0.007
RESID 375 (E): 1.919 0.078 -0.063 0.577 -0.456 0.198
RESID 376 (C): -0.338 -0.060 -0.165 0.278 -0.228 0.130
RESID 377 (N): -0.939 -0.040 0.002 0.062 -0.193 0.471
RESID 378 (A): 0.282 0.082 0.756 -0.028 -0.378 0.307
RESID 379 (I): 1.711 0.038 0.128 -0.920 0.072 0.290
RESID 380 (I): 0.232 -0.305 -0.542 -0.316 0.531 0.375
RESID 381 (E): -0.698 0.066 -0.475 -0.512 0.329 0.095
RESID 382 (Q): -1.742 0.115 -0.906 -0.837 0.252 -0.184
RESID 383 (F): -0.023 0.186 -1.546 -3.220 -0.199 0.038
RESID 384 (I): -1.809 -0.033 -0.950 -0.851 0.021 0.135
RESID 385 (D): -0.735 -0.009 -0.791 -0.513 0.165 -0.035
RESID 386 (Y): 0.476 0.157 -1.086 -1.481 -0.183 0.059
RESID 387 (L): 0.485 -0.127 -1.738 -1.495 -0.287 -0.192
DATA CS_STAT_INFO N RMS: 1.997 ppm Count: 99 Average Difference: -0.032 +/- 2.007 ppm
DATA CS_STAT_INFO HA RMS: 0.204 ppm Count: 110 Average Difference: -0.023 +/- 0.203 ppm
DATA CS_STAT_INFO C RMS: 0.848 ppm Count: 97 Average Difference: 0.106 +/- 0.845 ppm
DATA CS_STAT_INFO CA RMS: 0.847 ppm Count: 107 Average Difference: 0.067 +/- 0.849 ppm
DATA CS_STAT_INFO CB RMS: 0.606 ppm Count: 102 Average Difference: -0.035 +/- 0.608 ppm
DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 100 Average Difference: -0.157 +/- 0.398 ppm
############################################################################
For conformer 6:
Atom Original Corrected SPARTA Difference
RESID 280 (I): HA 4.190 4.190 3.819 0.371
RESID 280 (I): CA 61.650 61.650 63.978 -2.329
RESID 280 (I): CB 38.520 38.520 37.565 0.955
RESID 281 (T): HA 4.340 4.340 3.944 0.396
RESID 281 (T): CA 62.680 62.680 66.099 -3.419
RESID 281 (T): CB 69.630 69.630 68.509 1.121
RESID 283 (P): HA 4.230 4.230 4.493 -0.263
RESID 283 (P): CA 65.940 65.940 65.766 0.174
RESID 283 (P): CB 30.730 30.730 30.786 -0.056
RESID 284 (I): N 115.670 115.670 118.724 -3.054
RESID 284 (I): HA 3.420 3.420 3.831 -0.411
RESID 284 (I): C 177.820 177.820 178.298 -0.478
RESID 284 (I): CA 65.540 65.540 63.749 1.790
RESID 284 (I): CB 36.810 36.810 36.845 -0.035
RESID 284 (I): H 7.300 7.300 7.226 0.074
RESID 285 (I): N 121.880 121.880 120.785 1.095
RESID 285 (I): HA 3.800 3.800 3.840 -0.040
RESID 285 (I): C 177.690 177.690 178.963 -1.273
RESID 285 (I): CA 62.880 62.880 63.235 -0.355
RESID 285 (I): CB 36.560 36.560 36.282 0.278
RESID 285 (I): H 7.880 7.880 7.732 0.148
RESID 286 (E): N 120.580 120.580 120.188 0.392
RESID 286 (E): HA 4.080 4.080 4.101 -0.021
RESID 286 (E): C 180.980 180.980 179.661 1.319
RESID 286 (E): CA 59.630 59.630 59.697 -0.067
RESID 286 (E): CB 29.550 29.550 29.432 0.118
RESID 286 (E): H 8.450 8.450 7.885 0.565
RESID 287 (L): N 121.340 121.340 119.361 1.979
RESID 287 (L): HA 4.010 4.010 4.062 -0.052
RESID 287 (L): C 178.030 178.030 179.126 -1.096
RESID 287 (L): CA 58.310 58.310 58.098 0.212
RESID 287 (L): CB 42.050 42.050 41.839 0.211
RESID 287 (L): H 8.490 8.490 8.043 0.447
RESID 288 (S): N 117.590 117.590 115.153 2.437
RESID 288 (S): HA 4.190 4.190 4.064 0.126
RESID 288 (S): C 175.660 175.660 176.760 -1.100
RESID 288 (S): CA 61.670 61.670 61.731 -0.061
RESID 288 (S): CB 62.490 62.490 62.990 -0.500
RESID 288 (S): H 8.330 8.330 8.128 0.202
RESID 289 (N): N 119.150 119.150 120.634 -1.484
RESID 289 (N): HA 4.450 4.450 4.534 -0.084
RESID 289 (N): C 178.480 178.480 177.887 0.593
RESID 289 (N): CA 55.870 55.870 56.103 -0.233
RESID 289 (N): CB 38.090 38.090 38.261 -0.171
RESID 289 (N): H 8.650 8.650 8.196 0.454
RESID 290 (T): N 117.650 117.650 117.176 0.474
RESID 290 (T): HA 3.830 3.830 3.970 -0.140
RESID 290 (T): C 175.030 175.030 176.014 -0.984
RESID 290 (T): CA 67.790 67.790 66.769 1.021
RESID 290 (T): CB 68.660 68.660 68.757 -0.097
RESID 290 (T): H 8.040 8.040 8.057 -0.017
RESID 291 (A): N 124.470 124.470 124.346 0.124
RESID 291 (A): HA 3.850 3.850 3.932 -0.082
RESID 291 (A): C 178.470 178.470 179.228 -0.758
RESID 291 (A): CA 55.430 55.430 55.214 0.216
RESID 291 (A): CB 17.820 17.820 18.246 -0.426
RESID 291 (A): H 8.530 8.530 7.852 0.678
RESID 292 (D): N 117.560 117.560 119.065 -1.505
RESID 292 (D): HA 4.360 4.360 4.335 0.025
RESID 292 (D): C 178.420 178.420 178.807 -0.387
RESID 292 (D): CA 57.430 57.430 57.667 -0.237
RESID 292 (D): CB 40.130 40.130 40.364 -0.234
RESID 292 (D): H 8.290 8.290 7.978 0.312
RESID 293 (K): N 119.100 119.100 120.129 -1.029
RESID 293 (K): HA 4.010 4.010 4.326 -0.316
RESID 293 (K): C 180.170 180.170 179.044 1.126
RESID 293 (K): CA 59.020 59.020 59.239 -0.219
RESID 293 (K): CB 32.270 32.270 32.524 -0.254
RESID 293 (K): H 7.690 7.690 7.501 0.189
RESID 294 (I): N 122.510 122.510 119.844 2.666
RESID 294 (I): HA 3.690 3.690 4.022 -0.332
RESID 294 (I): C 178.920 178.920 178.706 0.214
RESID 294 (I): CA 64.400 64.400 64.858 -0.458
RESID 294 (I): CB 38.320 38.320 37.897 0.423
RESID 294 (I): H 8.220 8.220 7.787 0.433
RESID 295 (A): N 123.270 123.270 122.273 0.997
RESID 295 (A): HA 3.850 3.850 4.065 -0.215
RESID 295 (A): C 179.390 179.390 178.953 0.437
RESID 295 (A): CA 55.370 55.370 54.856 0.514
RESID 295 (A): CB 17.880 17.880 18.337 -0.457
RESID 295 (A): H 8.580 8.580 7.853 0.727
RESID 296 (E): N 115.530 115.530 116.429 -0.899
RESID 296 (E): HA 4.160 4.160 4.182 -0.022
RESID 296 (E): C 176.560 176.560 177.664 -1.104
RESID 296 (E): CA 56.400 56.400 56.365 0.035
RESID 296 (E): CB 29.830 29.830 29.692 0.138
RESID 296 (E): H 7.680 7.680 7.743 -0.063
RESID 297 (G): N 105.910 105.910 107.722 -1.812
RESID 297 (G): C 174.160 174.160 174.406 -0.246
RESID 297 (G): CA 45.040 45.040 44.660 0.380
RESID 297 (G): H 7.820 7.820 7.989 -0.169
RESID 298 (N): N 120.260 120.260 121.379 -1.119
RESID 298 (N): HA 4.960 4.960 4.957 0.003
RESID 298 (N): C 174.560 174.560 176.021 -1.461
RESID 298 (N): CA 51.800 51.800 51.684 0.116
RESID 298 (N): CB 36.750 36.750 37.301 -0.551
RESID 298 (N): H 8.070 8.070 8.095 -0.025
RESID 299 (L): N 119.750 119.750 122.517 -2.767
RESID 299 (L): HA 3.950 3.950 4.013 -0.063
RESID 299 (L): C 176.390 176.390 178.052 -1.662
RESID 299 (L): CA 56.250 56.250 57.422 -1.172
RESID 299 (L): CB 41.260 41.260 41.414 -0.154
RESID 299 (L): H 7.850 7.850 7.502 0.348
RESID 300 (E): N 114.210 114.210 117.865 -3.655
RESID 300 (E): HA 4.230 4.230 4.189 0.041
RESID 300 (E): C 176.050 176.050 176.215 -0.165
RESID 300 (E): CA 55.640 55.640 56.580 -0.940
RESID 300 (E): CB 29.410 29.410 29.336 0.074
RESID 300 (E): H 7.840 7.840 8.427 -0.587
RESID 301 (A): N 124.010 124.010 124.430 -0.420
RESID 301 (A): HA 3.880 3.880 4.130 -0.250
RESID 301 (A): C 175.390 175.390 177.172 -1.782
RESID 301 (A): CA 52.890 52.890 52.479 0.411
RESID 301 (A): CB 18.570 18.570 18.767 -0.197
RESID 301 (A): H 6.770 6.770 7.298 -0.528
RESID 302 (E): N 120.120 120.120 123.783 -3.663
RESID 302 (E): HA 4.080 4.080 4.178 -0.098
RESID 302 (E): C 176.510 176.510 176.281 0.229
RESID 302 (E): CA 55.150 55.150 56.223 -1.073
RESID 302 (E): CB 30.160 30.160 30.521 -0.361
RESID 302 (E): H 7.880 7.880 8.410 -0.530
RESID 303 (V): N 129.020 129.020 125.216 3.804
RESID 303 (V): HA 4.230 4.230 4.111 0.119
RESID 303 (V): CA 60.440 60.440 60.991 -0.551
RESID 303 (V): CB 31.760 31.760 31.633 0.127
RESID 303 (V): H 8.890 8.890 8.102 0.788
RESID 304 (P): HA 4.400 4.400 4.580 -0.180
RESID 304 (P): CA 62.790 62.790 62.197 0.593
RESID 304 (P): CB 32.120 32.120 32.758 -0.638
RESID 305 (H): N 103.640 103.640 112.795 -9.155
RESID 305 (H): HA 4.210 4.210 4.211 -0.001
RESID 305 (H): C 175.590 175.590 176.994 -1.404
RESID 305 (H): CA 57.950 57.950 57.295 0.655
RESID 305 (H): CB 27.910 27.910 27.442 0.468
RESID 305 (H): H 7.780 7.780 8.329 -0.549
RESID 306 (Q): N 114.840 114.840 118.512 -3.672
RESID 306 (Q): HA 3.990 3.990 4.100 -0.110
RESID 306 (Q): C 176.290 176.290 176.930 -0.640
RESID 306 (Q): CA 58.680 58.680 58.661 0.019
RESID 306 (Q): CB 30.630 30.630 28.739 1.891
RESID 306 (Q): H 8.010 8.010 8.704 -0.694
RESID 307 (N): N 113.230 113.230 115.517 -2.287
RESID 307 (N): HA 4.640 4.640 4.678 -0.038
RESID 307 (N): C 175.610 175.610 175.120 0.490
RESID 307 (N): CA 52.800 52.800 53.401 -0.601
RESID 307 (N): CB 37.630 37.630 38.517 -0.887
RESID 307 (N): H 8.360 8.360 8.354 0.006
RESID 308 (R): N 119.580 119.580 121.076 -1.496
RESID 308 (R): HA 4.140 4.140 4.291 -0.151
RESID 308 (R): CA 56.950 56.950 56.874 0.076
RESID 308 (R): CB 33.030 33.030 30.963 2.067
RESID 308 (R): H 7.160 7.160 7.428 -0.268
RESID 309 (A): HA 4.530 4.530 4.274 0.256
RESID 309 (A): C 176.610 176.610 177.073 -0.463
RESID 309 (A): CA 51.650 51.650 52.751 -1.101
RESID 309 (A): CB 18.830 18.830 19.145 -0.315
RESID 310 (D): N 117.680 117.680 118.826 -1.146
RESID 310 (D): HA 4.660 4.660 4.645 0.015
RESID 310 (D): C 176.740 176.740 177.066 -0.326
RESID 310 (D): CA 52.240 52.240 52.864 -0.624
RESID 310 (D): CB 41.580 41.580 40.653 0.927
RESID 310 (D): H 7.460 7.460 7.698 -0.238
RESID 311 (E): N 118.110 118.110 117.288 0.822
RESID 311 (E): HA 3.870 3.870 4.060 -0.190
RESID 311 (E): C 177.440 177.440 178.368 -0.928
RESID 311 (E): CA 60.460 60.460 59.751 0.709
RESID 311 (E): CB 27.660 27.660 29.365 -1.705
RESID 311 (E): H 9.910 9.910 8.661 1.249
RESID 312 (I): N 118.790 118.790 119.473 -0.683
RESID 312 (I): HA 3.570 3.570 3.856 -0.286
RESID 312 (I): C 177.460 177.460 178.134 -0.674
RESID 312 (I): CA 63.170 63.170 62.859 0.311
RESID 312 (I): CB 35.770 35.770 36.607 -0.837
RESID 312 (I): H 7.420 7.420 7.605 -0.185
RESID 313 (G): N 108.320 108.320 109.131 -0.811
RESID 313 (G): C 176.200 176.200 176.209 -0.009
RESID 313 (G): CA 47.090 47.090 47.354 -0.264
RESID 313 (G): H 7.510 7.510 7.888 -0.378
RESID 314 (I): N 121.890 121.890 122.469 -0.579
RESID 314 (I): HA 3.630 3.630 3.694 -0.064
RESID 314 (I): C 179.070 179.070 177.558 1.512
RESID 314 (I): CA 64.750 64.750 64.942 -0.192
RESID 314 (I): CB 37.610 37.610 37.960 -0.350
RESID 314 (I): H 7.390 7.390 7.661 -0.271
RESID 315 (L): N 121.370 121.370 121.523 -0.153
RESID 315 (L): HA 4.120 4.120 4.053 0.067
RESID 315 (L): C 178.560 178.560 178.183 0.377
RESID 315 (L): CA 57.620 57.620 57.846 -0.226
RESID 315 (L): CB 41.490 41.490 41.541 -0.051
RESID 315 (L): H 7.770 7.770 7.843 -0.073
RESID 316 (A): N 123.480 123.480 121.494 1.986
RESID 316 (A): HA 3.840 3.840 3.939 -0.099
RESID 316 (A): C 179.700 179.700 179.542 0.158
RESID 316 (A): CA 56.180 56.180 55.471 0.709
RESID 316 (A): CB 19.870 19.870 18.331 1.539
RESID 316 (A): H 9.020 9.020 7.970 1.050
RESID 317 (K): N 116.890 116.890 118.381 -1.491
RESID 317 (K): HA 3.900 3.900 3.994 -0.094
RESID 317 (K): C 179.730 179.730 179.141 0.589
RESID 317 (K): CA 60.430 60.430 59.452 0.978
RESID 317 (K): H 8.320 8.320 7.974 0.346
RESID 318 (S): N 119.130 119.130 115.668 3.462
RESID 318 (S): HA 4.340 4.340 4.215 0.125
RESID 318 (S): C 177.430 177.430 176.614 0.816
RESID 318 (S): CA 62.630 62.630 61.760 0.870
RESID 318 (S): CB 63.050 63.050 62.754 0.296
RESID 318 (S): H 8.060 8.060 7.997 0.063
RESID 319 (I): N 124.020 124.020 122.745 1.275
RESID 319 (I): HA 3.640 3.640 3.670 -0.030
RESID 319 (I): C 177.190 177.190 177.891 -0.701
RESID 319 (I): CA 65.020 65.020 65.133 -0.113
RESID 319 (I): CB 36.790 36.790 37.577 -0.787
RESID 319 (I): H 8.250 8.250 7.634 0.616
RESID 320 (E): N 123.090 123.090 120.753 2.337
RESID 320 (E): HA 4.600 4.600 3.953 0.647
RESID 320 (E): C 178.190 178.190 178.648 -0.458
RESID 320 (E): CA 58.430 58.430 59.516 -1.086
RESID 320 (E): CB 27.700 27.700 29.207 -1.507
RESID 320 (E): H 8.390 8.390 8.019 0.371
RESID 321 (R): N 119.760 119.760 119.279 0.481
RESID 321 (R): HA 3.930 3.930 4.051 -0.121
RESID 321 (R): C 179.950 179.950 179.067 0.883
RESID 321 (R): CA 60.440 60.440 59.415 1.025
RESID 321 (R): CB 29.770 29.770 30.161 -0.391
RESID 321 (R): H 8.000 8.000 7.776 0.224
RESID 322 (L): N 121.360 121.360 119.721 1.639
RESID 322 (L): HA 4.020 4.020 3.961 0.059
RESID 322 (L): C 178.040 178.040 178.738 -0.698
RESID 322 (L): CA 58.550 58.550 57.944 0.606
RESID 322 (L): CB 41.650 41.650 41.476 0.174
RESID 322 (L): H 7.870 7.870 7.859 0.011
RESID 323 (R): N 121.390 121.390 119.303 2.087
RESID 323 (R): HA 3.690 3.690 3.922 -0.232
RESID 323 (R): C 178.120 178.120 178.308 -0.188
RESID 323 (R): CA 60.630 60.630 59.729 0.901
RESID 323 (R): CB 30.230 30.230 29.979 0.251
RESID 323 (R): H 8.730 8.730 8.005 0.725
RESID 324 (R): N 116.720 116.720 118.675 -1.955
RESID 324 (R): HA 3.840 3.840 4.009 -0.169
RESID 324 (R): C 179.060 179.060 178.422 0.638
RESID 324 (R): CA 59.930 59.930 59.923 0.007
RESID 324 (R): CB 29.830 29.830 30.130 -0.300
RESID 324 (R): H 8.550 8.550 8.306 0.244
RESID 325 (S): N 117.600 117.600 115.881 1.719
RESID 325 (S): HA 4.120 4.120 4.207 -0.087
RESID 325 (S): C 176.050 176.050 176.658 -0.608
RESID 325 (S): CA 62.630 62.630 62.659 -0.029
RESID 325 (S): CB 62.950 62.950 62.956 -0.006
RESID 325 (S): H 8.170 8.170 7.822 0.348
RESID 326 (L): N 123.730 123.730 122.039 1.691
RESID 326 (L): HA 3.990 3.990 3.908 0.082
RESID 326 (L): C 177.380 177.380 178.501 -1.121
RESID 326 (L): CA 58.580 58.580 58.054 0.526
RESID 326 (L): CB 42.190 42.190 41.728 0.462
RESID 326 (L): H 8.190 8.190 7.840 0.350
RESID 327 (K): N 119.170 119.170 118.955 0.215
RESID 327 (K): HA 3.860 3.860 3.895 -0.035
RESID 327 (K): C 179.050 179.050 178.704 0.346
RESID 327 (K): CA 59.700 59.700 59.192 0.508
RESID 327 (K): CB 32.020 32.020 32.012 0.008
RESID 327 (K): H 8.580 8.580 7.906 0.674
RESID 328 (Q): N 118.180 118.180 119.548 -1.368
RESID 328 (Q): HA 4.080 4.080 4.066 0.014
RESID 328 (Q): C 177.960 177.960 178.396 -0.436
RESID 328 (Q): CA 58.690 58.690 59.030 -0.340
RESID 328 (Q): CB 28.450 28.450 28.705 -0.255
RESID 328 (Q): H 8.080 8.080 7.940 0.140
RESID 329 (L): N 118.740 118.740 119.889 -1.149
RESID 329 (L): HA 4.150 4.150 3.949 0.201
RESID 329 (L): C 179.580 179.580 178.727 0.853
RESID 329 (L): CA 58.080 58.080 57.709 0.371
RESID 329 (L): CB 42.620 42.620 41.743 0.877
RESID 329 (L): H 7.680 7.680 8.025 -0.345
RESID 330 (A): N 123.330 123.330 122.013 1.317
RESID 330 (A): HA 4.050 4.050 3.913 0.137
RESID 330 (A): C 180.530 180.530 179.427 1.103
RESID 330 (A): CA 55.630 55.630 55.472 0.158
RESID 330 (A): CB 18.320 18.320 17.989 0.331
RESID 330 (A): H 8.390 8.390 7.985 0.405
RESID 331 (D): N 121.350 121.350 119.491 1.859
RESID 331 (D): HA 4.420 4.420 4.363 0.057
RESID 331 (D): C 179.100 179.100 178.605 0.495
RESID 331 (D): CA 57.430 57.430 57.273 0.158
RESID 331 (D): CB 39.630 39.630 40.229 -0.599
RESID 331 (D): H 8.820 8.820 8.067 0.753
RESID 332 (D): N 121.570 121.570 120.444 1.126
RESID 332 (D): HA 4.490 4.490 4.379 0.111
RESID 332 (D): C 179.080 179.080 178.520 0.560
RESID 332 (D): CA 57.380 57.380 57.345 0.035
RESID 332 (D): CB 40.440 40.440 40.620 -0.180
RESID 332 (D): H 8.420 8.420 8.228 0.192
RESID 333 (R): N 120.250 120.250 119.822 0.428
RESID 333 (R): HA 3.940 3.940 3.967 -0.027
RESID 333 (R): C 177.770 177.770 178.548 -0.778
RESID 333 (R): CA 58.790 58.790 59.735 -0.945
RESID 333 (R): CB 30.300 30.300 30.474 -0.174
RESID 333 (R): H 7.900 7.900 7.858 0.042
RESID 334 (T): N 115.160 115.160 114.305 0.855
RESID 334 (T): HA 3.960 3.960 4.083 -0.123
RESID 334 (T): C 176.690 176.690 176.721 -0.031
RESID 334 (T): CA 66.430 66.430 66.332 0.098
RESID 334 (T): CB 68.720 68.720 68.342 0.378
RESID 334 (T): H 7.940 7.940 7.712 0.228
RESID 335 (L): N 123.040 123.040 121.899 1.141
RESID 335 (L): HA 4.070 4.070 3.978 0.092
RESID 335 (L): C 180.040 180.040 178.988 1.052
RESID 335 (L): CA 57.690 57.690 57.626 0.064
RESID 335 (L): CB 41.810 41.810 41.473 0.337
RESID 335 (L): H 7.860 7.860 7.756 0.104
RESID 336 (L): N 121.600 121.600 120.446 1.154
RESID 336 (L): HA 4.020 4.020 3.886 0.134
RESID 336 (L): C 179.360 179.360 178.424 0.936
RESID 336 (L): CA 57.900 57.900 58.251 -0.351
RESID 336 (L): CB 41.970 41.970 41.851 0.119
RESID 336 (L): H 8.180 8.180 7.994 0.186
RESID 337 (M): N 116.900 116.900 118.457 -1.557
RESID 337 (M): HA 4.110 4.110 3.847 0.263
RESID 337 (M): C 179.750 179.750 178.005 1.745
RESID 337 (M): CA 57.850 57.850 59.071 -1.221
RESID 337 (M): CB 32.200 32.200 32.452 -0.252
RESID 337 (M): H 8.160 8.160 7.700 0.460
RESID 338 (A): N 122.990 122.990 120.196 2.794
RESID 338 (A): HA 4.110 4.110 4.028 0.082
RESID 338 (A): C 180.420 180.420 179.520 0.900
RESID 338 (A): CA 55.270 55.270 55.209 0.061
RESID 338 (A): CB 17.960 17.960 18.050 -0.091
RESID 338 (A): H 8.090 8.090 7.863 0.227
RESID 339 (G): N 106.980 106.980 107.036 -0.056
RESID 339 (G): C 175.240 175.240 176.128 -0.888
RESID 339 (G): CA 47.190 47.190 47.088 0.102
RESID 339 (G): H 8.070 8.070 7.969 0.101
RESID 340 (V): N 120.660 120.660 121.595 -0.935
RESID 340 (V): HA 3.780 3.780 3.508 0.272
RESID 340 (V): C 176.960 176.960 177.572 -0.612
RESID 340 (V): CA 65.620 65.620 66.578 -0.958
RESID 340 (V): CB 31.690 31.690 31.602 0.088
RESID 340 (V): H 8.100 8.100 7.697 0.404
RESID 341 (S): N 112.150 112.150 114.439 -2.289
RESID 341 (S): HA 4.000 4.000 3.998 0.002
RESID 341 (S): C 175.860 175.860 176.473 -0.613
RESID 341 (S): CA 61.240 61.240 61.791 -0.551
RESID 341 (S): CB 63.260 63.260 63.108 0.152
RESID 341 (S): H 7.810 7.810 7.736 0.074
RESID 342 (H): N 118.910 118.910 120.143 -1.233
RESID 342 (H): HA 4.440 4.440 4.240 0.200
RESID 342 (H): C 177.780 177.780 177.949 -0.169
RESID 342 (H): CA 59.160 59.160 60.144 -0.984
RESID 342 (H): CB 30.400 30.400 30.096 0.304
RESID 342 (H): H 7.830 7.830 7.868 -0.038
RESID 343 (D): N 120.590 120.590 120.066 0.524
RESID 343 (D): HA 4.440 4.440 4.439 0.001
RESID 343 (D): C 178.470 178.470 179.021 -0.551
RESID 343 (D): CA 57.500 57.500 57.420 0.080
RESID 343 (D): CB 39.880 39.880 40.433 -0.553
RESID 343 (D): H 8.580 8.580 7.985 0.595
RESID 344 (L): N 117.900 117.900 119.459 -1.559
RESID 344 (L): HA 4.190 4.190 3.951 0.239
RESID 344 (L): C 177.010 177.010 178.498 -1.488
RESID 344 (L): CA 56.810 56.810 57.655 -0.845
RESID 344 (L): CB 43.300 43.300 41.485 1.815
RESID 344 (L): H 8.300 8.300 7.896 0.404
RESID 345 (R): N 114.380 114.380 117.976 -3.596
RESID 345 (R): HA 3.930 3.930 3.906 0.024
RESID 345 (R): C 178.840 178.840 178.485 0.355
RESID 345 (R): CA 59.420 59.420 59.897 -0.477
RESID 345 (R): CB 30.210 30.210 29.863 0.347
RESID 345 (R): H 7.280 7.280 7.796 -0.516
RESID 346 (T): N 115.370 115.370 115.708 -0.338
RESID 346 (T): HA 4.060 4.060 4.148 -0.088
RESID 346 (T): CA 68.800 68.800 68.512 0.288
RESID 346 (T): CB 66.590 66.590 66.978 -0.388
RESID 346 (T): H 7.540 7.540 7.608 -0.068
RESID 347 (P): HA 4.090 4.090 4.281 -0.191
RESID 347 (P): CA 65.860 65.860 65.703 0.157
RESID 347 (P): CB 31.380 31.380 31.318 0.062
RESID 348 (L): N 114.830 114.830 118.811 -3.981
RESID 348 (L): HA 3.950 3.950 3.881 0.069
RESID 348 (L): C 179.120 179.120 179.238 -0.118
RESID 348 (L): CA 58.450 58.450 58.090 0.360
RESID 348 (L): CB 41.320 41.320 41.576 -0.256
RESID 348 (L): H 6.970 6.970 7.714 -0.744
RESID 349 (T): N 116.230 116.230 114.416 1.814
RESID 349 (T): HA 3.880 3.880 3.894 -0.014
RESID 349 (T): C 176.100 176.100 176.443 -0.343
RESID 349 (T): CA 66.760 66.760 66.923 -0.163
RESID 349 (T): CB 68.770 68.770 68.305 0.465
RESID 349 (T): H 8.090 8.090 7.913 0.177
RESID 350 (R): N 121.190 121.190 122.161 -0.971
RESID 350 (R): HA 3.970 3.970 4.023 -0.053
RESID 350 (R): C 180.130 180.130 178.535 1.595
RESID 350 (R): CA 61.030 61.030 59.554 1.476
RESID 350 (R): CB 31.080 31.080 30.020 1.060
RESID 350 (R): H 7.570 7.570 7.514 0.056
RESID 351 (I): N 122.150 122.150 119.865 2.285
RESID 351 (I): HA 3.700 3.700 3.624 0.076
RESID 351 (I): C 177.070 177.070 177.670 -0.600
RESID 351 (I): CA 65.560 65.560 65.169 0.391
RESID 351 (I): CB 37.650 37.650 37.511 0.139
RESID 351 (I): H 8.060 8.060 7.910 0.150
RESID 352 (R): N 120.120 120.120 120.658 -0.538
RESID 352 (R): HA 3.930 3.930 4.037 -0.107
RESID 352 (R): C 179.580 179.580 178.945 0.635
RESID 352 (R): CA 59.340 59.340 59.504 -0.164
RESID 352 (R): CB 29.690 29.690 30.208 -0.518
RESID 352 (R): H 7.700 7.700 7.669 0.031
RESID 353 (L): N 119.970 119.970 119.395 0.575
RESID 353 (L): HA 4.000 4.000 4.327 -0.327
RESID 353 (L): C 179.600 179.600 178.965 0.635
RESID 353 (L): CA 57.910 57.910 57.664 0.246
RESID 353 (L): CB 41.430 41.430 42.020 -0.590
RESID 353 (L): H 8.260 8.260 7.736 0.524
RESID 354 (A): N 122.390 122.390 120.643 1.747
RESID 354 (A): HA 4.070 4.070 4.064 0.006
RESID 354 (A): C 180.620 180.620 179.356 1.264
RESID 354 (A): CA 55.270 55.270 54.867 0.403
RESID 354 (A): CB 18.030 18.030 18.625 -0.595
RESID 354 (A): H 7.850 7.850 7.936 -0.086
RESID 355 (T): N 107.540 107.540 110.089 -2.549
RESID 355 (T): HA 3.990 3.990 4.067 -0.077
RESID 355 (T): C 177.250 177.250 175.827 1.423
RESID 355 (T): CA 64.970 64.970 65.014 -0.044
RESID 355 (T): CB 69.020 69.020 68.693 0.327
RESID 355 (T): H 7.930 7.930 8.064 -0.134
RESID 356 (E): N 120.380 120.380 119.071 1.309
RESID 356 (E): HA 4.090 4.090 4.233 -0.143
RESID 356 (E): C 177.280 177.280 177.671 -0.391
RESID 356 (E): CA 58.020 58.020 58.053 -0.033
RESID 356 (E): CB 29.490 29.490 29.578 -0.088
RESID 356 (E): H 7.380 7.380 7.436 -0.056
RESID 357 (M): N 115.510 115.510 116.737 -1.227
RESID 357 (M): HA 4.480 4.480 4.309 0.171
RESID 357 (M): C 176.140 176.140 176.843 -0.703
RESID 357 (M): CA 54.810 54.810 56.294 -1.484
RESID 357 (M): CB 32.660 32.660 33.405 -0.745
RESID 357 (M): H 7.480 7.480 7.263 0.217
RESID 358 (M): N 119.530 119.530 119.463 0.067
RESID 358 (M): HA 4.020 4.020 4.281 -0.261
RESID 358 (M): C 175.670 175.670 175.705 -0.035
RESID 358 (M): CA 57.430 57.430 55.903 1.528
RESID 358 (M): CB 33.860 33.860 33.136 0.724
RESID 358 (M): H 7.010 7.010 7.386 -0.376
RESID 359 (S): N 119.110 119.110 117.724 1.386
RESID 359 (S): HA 4.300 4.300 4.548 -0.248
RESID 359 (S): C 176.160 176.160 175.346 0.814
RESID 359 (S): CA 59.170 59.170 58.134 1.036
RESID 359 (S): CB 64.540 64.540 64.098 0.442
RESID 359 (S): H 9.630 9.630 8.253 1.377
RESID 360 (E): N 124.090 124.090 120.819 3.271
RESID 360 (E): CA 58.880 58.880 58.999 -0.119
RESID 360 (E): CB 29.560 29.560 29.399 0.161
RESID 360 (E): H 8.810 8.810 8.960 -0.150
RESID 361 (Q): HA 4.220 4.220 4.171 0.049
RESID 361 (Q): C 176.370 176.370 177.418 -1.048
RESID 361 (Q): CA 58.440 58.440 58.240 0.200
RESID 361 (Q): CB 28.290 28.290 28.641 -0.351
RESID 362 (D): N 118.700 118.700 118.390 0.310
RESID 362 (D): HA 5.070 5.070 4.850 0.220
RESID 362 (D): C 176.740 176.740 176.757 -0.017
RESID 362 (D): CA 53.710 53.710 53.308 0.402
RESID 362 (D): CB 40.980 40.980 40.482 0.498
RESID 362 (D): H 7.640 7.640 7.701 -0.061
RESID 363 (G): N 110.410 110.410 108.965 1.445
RESID 363 (G): CA 47.890 47.890 47.522 0.368
RESID 363 (G): H 7.940 7.940 8.387 -0.447
RESID 364 (Y): HA 4.430 4.430 4.402 0.028
RESID 364 (Y): C 177.600 177.600 177.339 0.261
RESID 364 (Y): CA 59.970 59.970 58.916 1.054
RESID 364 (Y): CB 37.100 37.100 37.187 -0.087
RESID 364 (Y): H 8.470 8.470 8.348 0.122
RESID 365 (L): N 124.000 124.000 119.655 4.345
RESID 365 (L): HA 3.920 3.920 3.891 0.029
RESID 365 (L): C 178.180 178.180 178.559 -0.379
RESID 365 (L): CA 57.050 57.050 56.366 0.684
RESID 365 (L): CB 41.930 41.930 41.431 0.499
RESID 365 (L): H 7.080 7.080 6.761 0.319
RESID 366 (A): N 123.150 123.150 122.495 0.655
RESID 366 (A): HA 3.790 3.790 3.979 -0.189
RESID 366 (A): C 179.610 179.610 179.594 0.016
RESID 366 (A): CA 55.910 55.910 54.791 1.119
RESID 366 (A): CB 18.450 18.450 18.338 0.112
RESID 366 (A): H 7.880 7.880 7.688 0.192
RESID 367 (E): N 116.750 116.750 118.540 -1.790
RESID 367 (E): HA 4.010 4.010 4.149 -0.139
RESID 367 (E): C 177.910 177.910 179.220 -1.310
RESID 367 (E): CA 59.420 59.420 59.482 -0.062
RESID 367 (E): CB 29.620 29.620 29.553 0.067
RESID 367 (E): H 8.100 8.100 8.653 -0.553
RESID 368 (S): N 115.480 115.480 116.126 -0.646
RESID 368 (S): HA 4.060 4.060 4.174 -0.114
RESID 368 (S): C 176.360 176.360 176.498 -0.138
RESID 368 (S): CA 61.610 61.610 61.981 -0.371
RESID 368 (S): CB 63.080 63.080 62.904 0.176
RESID 368 (S): H 7.520 7.520 7.469 0.051
RESID 369 (I): N 121.710 121.710 122.266 -0.556
RESID 369 (I): HA 4.000 4.000 3.920 0.080
RESID 369 (I): C 178.000 178.000 177.788 0.212
RESID 369 (I): CA 65.470 65.470 64.842 0.628
RESID 369 (I): CB 38.030 38.030 37.658 0.372
RESID 369 (I): H 8.400 8.400 7.436 0.964
RESID 370 (N): N 117.810 117.810 118.966 -1.156
RESID 370 (N): HA 4.290 4.290 4.353 -0.063
RESID 370 (N): C 179.730 179.730 177.491 2.239
RESID 370 (N): CA 57.340 57.340 56.880 0.460
RESID 370 (N): CB 38.280 38.280 38.290 -0.010
RESID 370 (N): H 8.270 8.270 8.210 0.060
RESID 371 (K): N 121.220 121.220 120.054 1.166
RESID 371 (K): HA 4.090 4.090 3.965 0.125
RESID 371 (K): C 179.250 179.250 178.560 0.690
RESID 371 (K): CA 59.650 59.650 59.851 -0.201
RESID 371 (K): CB 31.730 31.730 32.302 -0.572
RESID 371 (K): H 7.960 7.960 7.822 0.138
RESID 372 (D): N 122.870 122.870 120.147 2.723
RESID 372 (D): HA 4.060 4.060 4.417 -0.357
RESID 372 (D): C 179.300 179.300 178.721 0.579
RESID 372 (D): CA 58.400 58.400 57.275 1.125
RESID 372 (D): CB 41.130 41.130 40.458 0.673
RESID 372 (D): H 7.920 7.920 7.723 0.197
RESID 373 (I): N 123.090 123.090 120.072 3.018
RESID 373 (I): HA 3.620 3.620 3.659 -0.039
RESID 373 (I): C 178.330 178.330 177.636 0.694
RESID 373 (I): CA 65.080 65.080 65.426 -0.346
RESID 373 (I): CB 37.260 37.260 37.651 -0.391
RESID 373 (I): H 8.720 8.720 7.699 1.021
RESID 374 (E): N 120.550 120.550 120.589 -0.039
RESID 374 (E): HA 4.120 4.120 3.897 0.223
RESID 374 (E): C 179.740 179.740 178.968 0.772
RESID 374 (E): CA 59.570 59.570 60.161 -0.591
RESID 374 (E): CB 28.910 28.910 29.440 -0.530
RESID 374 (E): H 8.100 8.100 7.903 0.197
RESID 375 (E): N 122.040 122.040 119.170 2.870
RESID 375 (E): HA 4.140 4.140 4.050 0.090
RESID 375 (E): C 178.810 178.810 179.092 -0.282
RESID 375 (E): CA 59.830 59.830 59.576 0.254
RESID 375 (E): CB 29.220 29.220 29.376 -0.156
RESID 375 (E): H 8.060 8.060 7.807 0.253
RESID 376 (C): N 117.330 117.330 118.408 -1.078
RESID 376 (C): HA 3.960 3.960 4.131 -0.171
RESID 376 (C): C 176.540 176.540 176.975 -0.435
RESID 376 (C): CA 64.510 64.510 63.642 0.868
RESID 376 (C): CB 27.270 27.270 26.473 0.797
RESID 376 (C): H 8.130 8.130 8.188 -0.058
RESID 377 (N): N 117.140 117.140 118.237 -1.097
RESID 377 (N): HA 4.290 4.290 4.413 -0.123
RESID 377 (N): C 176.980 176.980 177.503 -0.523
RESID 377 (N): CA 56.460 56.460 56.055 0.405
RESID 377 (N): CB 38.440 38.440 37.690 0.750
RESID 377 (N): H 8.430 8.430 8.018 0.412
RESID 378 (A): N 123.350 123.350 123.719 -0.369
RESID 378 (A): HA 4.130 4.130 4.087 0.043
RESID 378 (A): C 180.510 180.510 179.574 0.936
RESID 378 (A): CA 55.120 55.120 55.002 0.118
RESID 378 (A): CB 17.960 17.960 18.595 -0.635
RESID 378 (A): H 8.130 8.130 7.657 0.473
RESID 379 (I): N 120.880 120.880 119.221 1.659
RESID 379 (I): HA 3.680 3.680 3.615 0.065
RESID 379 (I): C 178.260 178.260 178.109 0.151
RESID 379 (I): CA 64.860 64.860 65.752 -0.892
RESID 379 (I): CB 38.080 38.080 37.992 0.088
RESID 379 (I): H 8.010 8.010 7.662 0.348
RESID 380 (I): N 119.970 119.970 119.483 0.487
RESID 380 (I): HA 3.430 3.430 3.702 -0.272
RESID 380 (I): C 177.660 177.660 178.061 -0.401
RESID 380 (I): CA 65.490 65.490 65.889 -0.400
RESID 380 (I): CB 38.060 38.060 37.604 0.456
RESID 380 (I): H 8.060 8.060 7.706 0.354
RESID 381 (E): N 118.640 118.640 119.745 -1.105
RESID 381 (E): HA 3.970 3.970 3.852 0.118
RESID 381 (E): C 178.440 178.440 178.805 -0.365
RESID 381 (E): CA 59.260 59.260 59.810 -0.550
RESID 381 (E): CB 29.570 29.570 29.620 -0.050
RESID 381 (E): H 8.140 8.140 8.215 -0.075
RESID 382 (Q): N 117.770 117.770 119.479 -1.709
RESID 382 (Q): HA 4.040 4.040 4.039 0.001
RESID 382 (Q): C 177.550 177.550 178.413 -0.863
RESID 382 (Q): CA 58.170 58.170 58.937 -0.767
RESID 382 (Q): CB 28.770 28.770 28.224 0.546
RESID 382 (Q): H 7.710 7.710 7.966 -0.256
RESID 383 (F): N 118.750 118.750 118.866 -0.116
RESID 383 (F): HA 4.490 4.490 4.220 0.270
RESID 383 (F): C 176.570 176.570 178.080 -1.510
RESID 383 (F): CA 59.360 59.360 62.488 -3.128
RESID 383 (F): CB 38.760 38.760 38.856 -0.096
RESID 383 (F): H 7.880 7.880 7.777 0.103
RESID 384 (I): N 118.200 118.200 120.549 -2.349
RESID 384 (I): HA 3.720 3.720 3.707 0.013
RESID 384 (I): C 177.450 177.450 178.007 -0.557
RESID 384 (I): CA 64.280 64.280 65.428 -1.148
RESID 384 (I): CB 37.870 37.870 37.849 0.021
RESID 384 (I): H 7.950 7.950 7.906 0.044
RESID 385 (D): N 119.750 119.750 120.037 -0.287
RESID 385 (D): HA 4.440 4.440 4.554 -0.114
RESID 385 (D): C 177.620 177.620 178.187 -0.567
RESID 385 (D): CA 56.500 56.500 56.937 -0.437
RESID 385 (D): CB 40.860 40.860 40.937 -0.077
RESID 385 (D): H 7.840 7.840 8.067 -0.227
RESID 386 (Y): N 118.370 118.370 118.759 -0.389
RESID 386 (Y): HA 4.430 4.430 4.237 0.193
RESID 386 (Y): C 176.320 176.320 177.001 -0.681
RESID 386 (Y): CA 58.940 58.940 60.807 -1.867
RESID 386 (Y): CB 38.440 38.440 38.872 -0.432
RESID 386 (Y): H 7.760 7.760 7.935 -0.175
RESID 387 (L): N 119.730 119.730 119.641 0.089
RESID 387 (L): HA 4.230 4.230 4.168 0.062
RESID 387 (L): C 175.900 175.900 177.755 -1.855
RESID 387 (L): CA 55.090 55.090 57.075 -1.985
RESID 387 (L): CB 42.670 42.670 42.776 -0.106
RESID 387 (L): H 7.660 7.660 7.811 -0.151
N HA C CA CB H
RESID 281 (T): ----- 0.396 ----- -3.419 1.121 -----
RESID 283 (P): ----- -0.263 ----- 0.174 -0.056 -----
RESID 284 (I): -3.054 -0.411 -0.478 1.790 -0.035 0.074
RESID 285 (I): 1.095 -0.040 -1.273 -0.355 0.278 0.148
RESID 286 (E): 0.392 -0.021 1.319 -0.067 0.118 0.565
RESID 287 (L): 1.979 -0.052 -1.096 0.212 0.211 0.447
RESID 288 (S): 2.437 0.126 -1.100 -0.061 -0.500 0.202
RESID 289 (N): -1.484 -0.084 0.593 -0.233 -0.171 0.454
RESID 290 (T): 0.474 -0.140 -0.984 1.021 -0.097 -0.017
RESID 291 (A): 0.124 -0.082 -0.758 0.216 -0.426 0.678
RESID 292 (D): -1.505 0.025 -0.387 -0.237 -0.234 0.312
RESID 293 (K): -1.029 -0.316 1.126 -0.219 -0.254 0.189
RESID 294 (I): 2.666 -0.332 0.214 -0.458 0.423 0.433
RESID 295 (A): 0.997 -0.215 0.437 0.514 -0.457 0.727
RESID 296 (E): -0.899 -0.022 -1.104 0.035 0.138 -0.063
RESID 297 (G): -1.812 ----- -0.246 0.380 ----- -0.169
RESID 298 (N): -1.119 0.003 -1.461 0.116 -0.551 -0.025
RESID 299 (L): -2.767 -0.063 -1.662 -1.172 -0.154 0.348
RESID 300 (E): -3.655 0.041 -0.165 -0.940 0.074 -0.587
RESID 301 (A): -0.420 -0.250 -1.782 0.411 -0.197 -0.528
RESID 302 (E): -3.663 -0.098 0.229 -1.073 -0.361 -0.530
RESID 303 (V): 3.804 0.119 ----- -0.551 0.127 0.788
RESID 304 (P): ----- -0.180 ----- 0.593 -0.638 -----
RESID 305 (H): -9.155 -0.001 -1.404 0.655 0.468 -0.549
RESID 306 (Q): -3.672 -0.110 -0.640 0.019 1.891 -0.694
RESID 307 (N): -2.287 -0.038 0.490 -0.601 -0.887 0.006
RESID 308 (R): -1.496 -0.151 ----- 0.076 2.067 -0.268
RESID 309 (A): ----- 0.256 -0.463 -1.101 -0.315 -----
RESID 310 (D): -1.146 0.015 -0.326 -0.624 0.927 -0.238
RESID 311 (E): 0.822 -0.190 -0.928 0.709 -1.705 1.249
RESID 312 (I): -0.683 -0.286 -0.674 0.311 -0.837 -0.185
RESID 313 (G): -0.811 ----- -0.009 -0.264 ----- -0.378
RESID 314 (I): -0.579 -0.064 1.512 -0.192 -0.350 -0.271
RESID 315 (L): -0.153 0.067 0.377 -0.226 -0.051 -0.073
RESID 316 (A): 1.986 -0.099 0.158 0.709 1.539 1.050
RESID 317 (K): -1.491 -0.094 0.589 0.978 ----- 0.346
RESID 318 (S): 3.462 0.125 0.816 0.870 0.296 0.063
RESID 319 (I): 1.275 -0.030 -0.701 -0.113 -0.787 0.616
RESID 320 (E): 2.337 0.647 -0.458 -1.086 -1.507 0.371
RESID 321 (R): 0.481 -0.121 0.883 1.025 -0.391 0.224
RESID 322 (L): 1.639 0.059 -0.698 0.606 0.174 0.011
RESID 323 (R): 2.087 -0.232 -0.188 0.901 0.251 0.725
RESID 324 (R): -1.955 -0.169 0.638 0.007 -0.300 0.244
RESID 325 (S): 1.719 -0.087 -0.608 -0.029 -0.006 0.348
RESID 326 (L): 1.691 0.082 -1.121 0.526 0.462 0.350
RESID 327 (K): 0.215 -0.035 0.346 0.508 0.008 0.674
RESID 328 (Q): -1.368 0.014 -0.436 -0.340 -0.255 0.140
RESID 329 (L): -1.149 0.201 0.853 0.371 0.877 -0.345
RESID 330 (A): 1.317 0.137 1.103 0.158 0.331 0.405
RESID 331 (D): 1.859 0.057 0.495 0.158 -0.599 0.753
RESID 332 (D): 1.126 0.111 0.560 0.035 -0.180 0.192
RESID 333 (R): 0.428 -0.027 -0.778 -0.945 -0.174 0.042
RESID 334 (T): 0.855 -0.123 -0.031 0.098 0.378 0.228
RESID 335 (L): 1.141 0.092 1.052 0.064 0.337 0.104
RESID 336 (L): 1.154 0.134 0.936 -0.351 0.119 0.186
RESID 337 (M): -1.557 0.263 1.745 -1.221 -0.252 0.460
RESID 338 (A): 2.794 0.082 0.900 0.061 -0.091 0.227
RESID 339 (G): -0.056 ----- -0.888 0.102 ----- 0.101
RESID 340 (V): -0.935 0.272 -0.612 -0.958 0.088 0.404
RESID 341 (S): -2.289 0.002 -0.613 -0.551 0.152 0.074
RESID 342 (H): -1.233 0.200 -0.169 -0.984 0.304 -0.038
RESID 343 (D): 0.524 0.001 -0.551 0.080 -0.553 0.595
RESID 344 (L): -1.559 0.239 -1.488 -0.845 1.815 0.404
RESID 345 (R): -3.596 0.024 0.355 -0.477 0.347 -0.516
RESID 346 (T): -0.338 -0.088 ----- 0.288 -0.388 -0.068
RESID 347 (P): ----- -0.191 ----- 0.157 0.062 -----
RESID 348 (L): -3.981 0.069 -0.118 0.360 -0.256 -0.744
RESID 349 (T): 1.814 -0.014 -0.343 -0.163 0.465 0.177
RESID 350 (R): -0.971 -0.053 1.595 1.476 1.060 0.056
RESID 351 (I): 2.285 0.076 -0.600 0.391 0.139 0.150
RESID 352 (R): -0.538 -0.107 0.635 -0.164 -0.518 0.031
RESID 353 (L): 0.575 -0.327 0.635 0.246 -0.590 0.524
RESID 354 (A): 1.747 0.006 1.264 0.403 -0.595 -0.086
RESID 355 (T): -2.549 -0.077 1.423 -0.044 0.327 -0.134
RESID 356 (E): 1.309 -0.143 -0.391 -0.033 -0.088 -0.056
RESID 357 (M): -1.227 0.171 -0.703 -1.484 -0.745 0.217
RESID 358 (M): 0.067 -0.261 -0.035 1.528 0.724 -0.376
RESID 359 (S): 1.386 -0.248 0.814 1.036 0.442 1.377
RESID 360 (E): 3.271 ----- ----- -0.119 0.161 -0.150
RESID 361 (Q): ----- 0.049 -1.048 0.200 -0.351 -----
RESID 362 (D): 0.310 0.220 -0.017 0.402 0.498 -0.061
RESID 363 (G): 1.445 ----- ----- 0.368 ----- -0.447
RESID 364 (Y): ----- 0.028 0.261 1.054 -0.087 0.122
RESID 365 (L): 4.345 0.029 -0.379 0.684 0.499 0.319
RESID 366 (A): 0.655 -0.189 0.016 1.119 0.112 0.192
RESID 367 (E): -1.790 -0.139 -1.310 -0.062 0.067 -0.553
RESID 368 (S): -0.646 -0.114 -0.138 -0.371 0.176 0.051
RESID 369 (I): -0.556 0.080 0.212 0.628 0.372 0.964
RESID 370 (N): -1.156 -0.063 2.239 0.460 -0.010 0.060
RESID 371 (K): 1.166 0.125 0.690 -0.201 -0.572 0.138
RESID 372 (D): 2.723 -0.357 0.579 1.125 0.673 0.197
RESID 373 (I): 3.018 -0.039 0.694 -0.346 -0.391 1.021
RESID 374 (E): -0.039 0.223 0.772 -0.591 -0.530 0.197
RESID 375 (E): 2.870 0.090 -0.282 0.254 -0.156 0.253
RESID 376 (C): -1.078 -0.171 -0.435 0.868 0.797 -0.058
RESID 377 (N): -1.097 -0.123 -0.523 0.405 0.750 0.412
RESID 378 (A): -0.369 0.043 0.936 0.118 -0.635 0.473
RESID 379 (I): 1.659 0.065 0.151 -0.892 0.088 0.348
RESID 380 (I): 0.487 -0.272 -0.401 -0.400 0.456 0.354
RESID 381 (E): -1.105 0.118 -0.365 -0.550 -0.050 -0.075
RESID 382 (Q): -1.709 0.001 -0.863 -0.767 0.546 -0.256
RESID 383 (F): -0.116 0.270 -1.510 -3.128 -0.096 0.103
RESID 384 (I): -2.349 0.013 -0.557 -1.148 0.021 0.044
RESID 385 (D): -0.287 -0.114 -0.567 -0.437 -0.077 -0.227
RESID 386 (Y): -0.389 0.193 -0.681 -1.867 -0.432 -0.175
RESID 387 (L): 0.089 0.062 -1.855 -1.985 -0.106 -0.151
DATA CS_STAT_INFO N RMS: 2.024 ppm Count: 99 Average Difference: 0.068 +/- 2.033 ppm
DATA CS_STAT_INFO HA RMS: 0.202 ppm Count: 110 Average Difference: -0.012 +/- 0.203 ppm
DATA CS_STAT_INFO C RMS: 0.863 ppm Count: 97 Average Difference: 0.090 +/- 0.863 ppm
DATA CS_STAT_INFO CA RMS: 0.852 ppm Count: 107 Average Difference: 0.081 +/- 0.852 ppm
DATA CS_STAT_INFO CB RMS: 0.607 ppm Count: 102 Average Difference: -0.046 +/- 0.608 ppm
DATA CS_STAT_INFO HN RMS: 0.430 ppm Count: 100 Average Difference: -0.146 +/- 0.406 ppm
############################################################################
For conformer 7:
Atom Original Corrected SPARTA Difference
RESID 280 (I): HA 4.190 4.190 3.725 0.465
RESID 280 (I): CA 61.650 61.650 64.589 -2.939
RESID 280 (I): CB 38.520 38.520 37.649 0.871
RESID 281 (T): HA 4.340 4.340 4.010 0.330
RESID 281 (T): CA 62.680 62.680 65.903 -3.223
RESID 281 (T): CB 69.630 69.630 68.235 1.395
RESID 283 (P): HA 4.230 4.230 4.406 -0.176
RESID 283 (P): CA 65.940 65.940 65.790 0.150
RESID 283 (P): CB 30.730 30.730 30.810 -0.080
RESID 284 (I): N 115.670 115.670 118.910 -3.240
RESID 284 (I): HA 3.420 3.420 3.844 -0.424
RESID 284 (I): C 177.820 177.820 178.371 -0.551
RESID 284 (I): CA 65.540 65.540 63.813 1.727
RESID 284 (I): CB 36.810 36.810 36.896 -0.086
RESID 284 (I): H 7.300 7.300 7.184 0.116
RESID 285 (I): N 121.880 121.880 120.949 0.931
RESID 285 (I): HA 3.800 3.800 3.821 -0.021
RESID 285 (I): C 177.690 177.690 179.034 -1.344
RESID 285 (I): CA 62.880 62.880 63.285 -0.405
RESID 285 (I): CB 36.560 36.560 36.389 0.171
RESID 285 (I): H 7.880 7.880 7.846 0.034
RESID 286 (E): N 120.580 120.580 120.384 0.196
RESID 286 (E): HA 4.080 4.080 4.063 0.017
RESID 286 (E): C 180.980 180.980 179.761 1.219
RESID 286 (E): CA 59.630 59.630 59.745 -0.115
RESID 286 (E): CB 29.550 29.550 29.671 -0.121
RESID 286 (E): H 8.450 8.450 8.112 0.338
RESID 287 (L): N 121.340 121.340 119.714 1.626
RESID 287 (L): HA 4.010 4.010 4.066 -0.056
RESID 287 (L): C 178.030 178.030 178.918 -0.888
RESID 287 (L): CA 58.310 58.310 58.055 0.255
RESID 287 (L): CB 42.050 42.050 41.964 0.086
RESID 287 (L): H 8.490 8.490 8.218 0.272
RESID 288 (S): N 117.590 117.590 115.123 2.467
RESID 288 (S): HA 4.190 4.190 4.039 0.151
RESID 288 (S): C 175.660 175.660 176.641 -0.981
RESID 288 (S): CA 61.670 61.670 61.564 0.106
RESID 288 (S): CB 62.490 62.490 62.813 -0.323
RESID 288 (S): H 8.330 8.330 8.194 0.136
RESID 289 (N): N 119.150 119.150 121.533 -2.383
RESID 289 (N): HA 4.450 4.450 4.699 -0.249
RESID 289 (N): C 178.480 178.480 177.862 0.618
RESID 289 (N): CA 55.870 55.870 56.480 -0.610
RESID 289 (N): CB 38.090 38.090 38.850 -0.760
RESID 289 (N): H 8.650 8.650 8.288 0.362
RESID 290 (T): N 117.650 117.650 117.397 0.253
RESID 290 (T): HA 3.830 3.830 3.944 -0.114
RESID 290 (T): C 175.030 175.030 175.902 -0.872
RESID 290 (T): CA 67.790 67.790 67.171 0.619
RESID 290 (T): CB 68.660 68.660 68.732 -0.072
RESID 290 (T): H 8.040 8.040 8.081 -0.041
RESID 291 (A): N 124.470 124.470 123.959 0.511
RESID 291 (A): HA 3.850 3.850 3.911 -0.061
RESID 291 (A): C 178.470 178.470 179.028 -0.558
RESID 291 (A): CA 55.430 55.430 55.211 0.219
RESID 291 (A): CB 17.820 17.820 18.185 -0.365
RESID 291 (A): H 8.530 8.530 7.806 0.724
RESID 292 (D): N 117.560 117.560 118.944 -1.384
RESID 292 (D): HA 4.360 4.360 4.346 0.014
RESID 292 (D): C 178.420 178.420 178.867 -0.447
RESID 292 (D): CA 57.430 57.430 57.411 0.019
RESID 292 (D): CB 40.130 40.130 40.301 -0.171
RESID 292 (D): H 8.290 8.290 8.032 0.258
RESID 293 (K): N 119.100 119.100 119.978 -0.878
RESID 293 (K): HA 4.010 4.010 4.160 -0.150
RESID 293 (K): C 180.170 180.170 179.089 1.081
RESID 293 (K): CA 59.020 59.020 59.454 -0.434
RESID 293 (K): CB 32.270 32.270 32.456 -0.186
RESID 293 (K): H 7.690 7.690 7.566 0.124
RESID 294 (I): N 122.510 122.510 119.815 2.695
RESID 294 (I): HA 3.690 3.690 4.027 -0.337
RESID 294 (I): C 178.920 178.920 178.723 0.197
RESID 294 (I): CA 64.400 64.400 64.859 -0.459
RESID 294 (I): CB 38.320 38.320 37.928 0.392
RESID 294 (I): H 8.220 8.220 7.704 0.516
RESID 295 (A): N 123.270 123.270 122.089 1.181
RESID 295 (A): HA 3.850 3.850 4.076 -0.226
RESID 295 (A): C 179.390 179.390 178.972 0.418
RESID 295 (A): CA 55.370 55.370 54.827 0.543
RESID 295 (A): CB 17.880 17.880 18.348 -0.468
RESID 295 (A): H 8.580 8.580 7.860 0.720
RESID 296 (E): N 115.530 115.530 116.400 -0.870
RESID 296 (E): HA 4.160 4.160 4.181 -0.021
RESID 296 (E): C 176.560 176.560 177.697 -1.137
RESID 296 (E): CA 56.400 56.400 56.443 -0.043
RESID 296 (E): CB 29.830 29.830 29.822 0.008
RESID 296 (E): H 7.680 7.680 7.835 -0.155
RESID 297 (G): N 105.910 105.910 107.745 -1.835
RESID 297 (G): C 174.160 174.160 174.285 -0.125
RESID 297 (G): CA 45.040 45.040 44.615 0.425
RESID 297 (G): H 7.820 7.820 7.925 -0.105
RESID 298 (N): N 120.260 120.260 121.144 -0.884
RESID 298 (N): HA 4.960 4.960 5.005 -0.045
RESID 298 (N): C 174.560 174.560 175.461 -0.901
RESID 298 (N): CA 51.800 51.800 51.611 0.189
RESID 298 (N): CB 36.750 36.750 37.490 -0.740
RESID 298 (N): H 8.070 8.070 8.082 -0.012
RESID 299 (L): N 119.750 119.750 122.136 -2.386
RESID 299 (L): HA 3.950 3.950 4.046 -0.096
RESID 299 (L): C 176.390 176.390 178.096 -1.706
RESID 299 (L): CA 56.250 56.250 57.854 -1.604
RESID 299 (L): CB 41.260 41.260 41.726 -0.466
RESID 299 (L): H 7.850 7.850 7.531 0.319
RESID 300 (E): N 114.210 114.210 117.852 -3.642
RESID 300 (E): HA 4.230 4.230 4.235 -0.005
RESID 300 (E): C 176.050 176.050 176.129 -0.079
RESID 300 (E): CA 55.640 55.640 56.803 -1.163
RESID 300 (E): CB 29.410 29.410 28.892 0.518
RESID 300 (E): H 7.840 7.840 8.444 -0.604
RESID 301 (A): N 124.010 124.010 124.770 -0.760
RESID 301 (A): HA 3.880 3.880 4.126 -0.246
RESID 301 (A): C 175.390 175.390 177.232 -1.842
RESID 301 (A): CA 52.890 52.890 52.544 0.346
RESID 301 (A): CB 18.570 18.570 18.959 -0.389
RESID 301 (A): H 6.770 6.770 7.348 -0.578
RESID 302 (E): N 120.120 120.120 124.124 -4.004
RESID 302 (E): HA 4.080 4.080 4.251 -0.171
RESID 302 (E): C 176.510 176.510 176.631 -0.121
RESID 302 (E): CA 55.150 55.150 56.135 -0.985
RESID 302 (E): CB 30.160 30.160 30.177 -0.017
RESID 302 (E): H 7.880 7.880 8.327 -0.447
RESID 303 (V): N 129.020 129.020 125.058 3.962
RESID 303 (V): HA 4.230 4.230 4.158 0.072
RESID 303 (V): CA 60.440 60.440 60.991 -0.551
RESID 303 (V): CB 31.760 31.760 32.041 -0.281
RESID 303 (V): H 8.890 8.890 8.128 0.762
RESID 304 (P): HA 4.400 4.400 4.488 -0.088
RESID 304 (P): CA 62.790 62.790 62.054 0.736
RESID 304 (P): CB 32.120 32.120 32.661 -0.541
RESID 305 (H): N 103.640 103.640 113.726 -10.086
RESID 305 (H): HA 4.210 4.210 4.219 -0.009
RESID 305 (H): C 175.590 175.590 176.666 -1.076
RESID 305 (H): CA 57.950 57.950 57.343 0.607
RESID 305 (H): CB 27.910 27.910 27.220 0.690
RESID 305 (H): H 7.780 7.780 8.343 -0.563
RESID 306 (Q): N 114.840 114.840 118.261 -3.421
RESID 306 (Q): HA 3.990 3.990 4.136 -0.146
RESID 306 (Q): C 176.290 176.290 176.592 -0.302
RESID 306 (Q): CA 58.680 58.680 58.079 0.601
RESID 306 (Q): CB 30.630 30.630 28.717 1.913
RESID 306 (Q): H 8.010 8.010 8.694 -0.684
RESID 307 (N): N 113.230 113.230 115.176 -1.946
RESID 307 (N): HA 4.640 4.640 4.720 -0.080
RESID 307 (N): C 175.610 175.610 175.693 -0.083
RESID 307 (N): CA 52.800 52.800 53.336 -0.536
RESID 307 (N): CB 37.630 37.630 38.289 -0.659
RESID 307 (N): H 8.360 8.360 8.175 0.185
RESID 308 (R): N 119.580 119.580 120.614 -1.034
RESID 308 (R): HA 4.140 4.140 4.284 -0.144
RESID 308 (R): CA 56.950 56.950 56.553 0.397
RESID 308 (R): CB 33.030 33.030 31.014 2.016
RESID 308 (R): H 7.160 7.160 7.381 -0.221
RESID 309 (A): HA 4.530 4.530 4.294 0.236
RESID 309 (A): C 176.610 176.610 177.050 -0.440
RESID 309 (A): CA 51.650 51.650 52.617 -0.967
RESID 309 (A): CB 18.830 18.830 19.224 -0.394
RESID 310 (D): N 117.680 117.680 118.963 -1.283
RESID 310 (D): HA 4.660 4.660 4.641 0.019
RESID 310 (D): C 176.740 176.740 177.120 -0.380
RESID 310 (D): CA 52.240 52.240 53.005 -0.765
RESID 310 (D): CB 41.580 41.580 40.615 0.965
RESID 310 (D): H 7.460 7.460 7.707 -0.247
RESID 311 (E): N 118.110 118.110 117.385 0.725
RESID 311 (E): HA 3.870 3.870 4.062 -0.192
RESID 311 (E): C 177.440 177.440 178.475 -1.035
RESID 311 (E): CA 60.460 60.460 59.830 0.630
RESID 311 (E): CB 27.660 27.660 29.382 -1.722
RESID 311 (E): H 9.910 9.910 8.646 1.264
RESID 312 (I): N 118.790 118.790 119.378 -0.588
RESID 312 (I): HA 3.570 3.570 3.876 -0.306
RESID 312 (I): C 177.460 177.460 178.175 -0.715
RESID 312 (I): CA 63.170 63.170 62.760 0.410
RESID 312 (I): CB 35.770 35.770 36.611 -0.841
RESID 312 (I): H 7.420 7.420 7.641 -0.221
RESID 313 (G): N 108.320 108.320 109.283 -0.963
RESID 313 (G): C 176.200 176.200 176.190 0.010
RESID 313 (G): CA 47.090 47.090 47.362 -0.272
RESID 313 (G): H 7.510 7.510 7.913 -0.403
RESID 314 (I): N 121.890 121.890 122.560 -0.670
RESID 314 (I): HA 3.630 3.630 3.689 -0.059
RESID 314 (I): C 179.070 179.070 177.581 1.489
RESID 314 (I): CA 64.750 64.750 65.019 -0.269
RESID 314 (I): CB 37.610 37.610 37.970 -0.360
RESID 314 (I): H 7.390 7.390 7.742 -0.352
RESID 315 (L): N 121.370 121.370 121.464 -0.094
RESID 315 (L): HA 4.120 4.120 4.070 0.050
RESID 315 (L): C 178.560 178.560 178.206 0.354
RESID 315 (L): CA 57.620 57.620 57.787 -0.167
RESID 315 (L): CB 41.490 41.490 41.603 -0.113
RESID 315 (L): H 7.770 7.770 7.816 -0.046
RESID 316 (A): N 123.480 123.480 121.759 1.721
RESID 316 (A): HA 3.840 3.840 3.951 -0.111
RESID 316 (A): C 179.700 179.700 179.605 0.095
RESID 316 (A): CA 56.180 56.180 55.447 0.734
RESID 316 (A): CB 19.870 19.870 18.402 1.468
RESID 316 (A): H 9.020 9.020 8.056 0.964
RESID 317 (K): N 116.890 116.890 118.430 -1.540
RESID 317 (K): HA 3.900 3.900 3.970 -0.070
RESID 317 (K): C 179.730 179.730 179.171 0.559
RESID 317 (K): CA 60.430 60.430 59.580 0.850
RESID 317 (K): H 8.320 8.320 7.964 0.356
RESID 318 (S): N 119.130 119.130 115.695 3.435
RESID 318 (S): HA 4.340 4.340 4.206 0.134
RESID 318 (S): C 177.430 177.430 176.664 0.766
RESID 318 (S): CA 62.630 62.630 61.814 0.816
RESID 318 (S): CB 63.050 63.050 62.871 0.179
RESID 318 (S): H 8.060 8.060 7.933 0.127
RESID 319 (I): N 124.020 124.020 122.820 1.200
RESID 319 (I): HA 3.640 3.640 3.670 -0.030
RESID 319 (I): C 177.190 177.190 177.905 -0.715
RESID 319 (I): CA 65.020 65.020 65.159 -0.139
RESID 319 (I): CB 36.790 36.790 37.642 -0.853
RESID 319 (I): H 8.250 8.250 7.709 0.541
RESID 320 (E): N 123.090 123.090 120.627 2.463
RESID 320 (E): HA 4.600 4.600 3.953 0.647
RESID 320 (E): C 178.190 178.190 178.684 -0.494
RESID 320 (E): CA 58.430 58.430 59.426 -0.996
RESID 320 (E): CB 27.700 27.700 29.201 -1.501
RESID 320 (E): H 8.390 8.390 8.134 0.256
RESID 321 (R): N 119.760 119.760 119.188 0.572
RESID 321 (R): HA 3.930 3.930 4.053 -0.123
RESID 321 (R): C 179.950 179.950 179.034 0.916
RESID 321 (R): CA 60.440 60.440 59.404 1.036
RESID 321 (R): CB 29.770 29.770 30.159 -0.389
RESID 321 (R): H 8.000 8.000 7.850 0.150
RESID 322 (L): N 121.360 121.360 119.736 1.624
RESID 322 (L): HA 4.020 4.020 3.958 0.062
RESID 322 (L): C 178.040 178.040 178.760 -0.720
RESID 322 (L): CA 58.550 58.550 57.957 0.593
RESID 322 (L): CB 41.650 41.650 41.486 0.164
RESID 322 (L): H 7.870 7.870 7.917 -0.047
RESID 323 (R): N 121.390 121.390 119.303 2.087
RESID 323 (R): HA 3.690 3.690 3.929 -0.239
RESID 323 (R): C 178.120 178.120 178.283 -0.163
RESID 323 (R): CA 60.630 60.630 59.715 0.916
RESID 323 (R): CB 30.230 30.230 29.980 0.250
RESID 323 (R): H 8.730 8.730 7.921 0.809
RESID 324 (R): N 116.720 116.720 118.707 -1.987
RESID 324 (R): HA 3.840 3.840 4.005 -0.165
RESID 324 (R): C 179.060 179.060 178.471 0.589
RESID 324 (R): CA 59.930 59.930 59.926 0.004
RESID 324 (R): CB 29.830 29.830 30.132 -0.302
RESID 324 (R): H 8.550 8.550 8.167 0.383
RESID 325 (S): N 117.600 117.600 116.410 1.190
RESID 325 (S): HA 4.120 4.120 4.188 -0.068
RESID 325 (S): C 176.050 176.050 176.699 -0.649
RESID 325 (S): CA 62.630 62.630 62.649 -0.019
RESID 325 (S): CB 62.950 62.950 62.895 0.056
RESID 325 (S): H 8.170 8.170 7.840 0.330
RESID 326 (L): N 123.730 123.730 122.153 1.577
RESID 326 (L): HA 3.990 3.990 3.921 0.069
RESID 326 (L): C 177.380 177.380 178.295 -0.915
RESID 326 (L): CA 58.580 58.580 58.183 0.397
RESID 326 (L): CB 42.190 42.190 41.756 0.434
RESID 326 (L): H 8.190 8.190 7.784 0.406
RESID 327 (K): N 119.170 119.170 119.314 -0.144
RESID 327 (K): HA 3.860 3.860 3.866 -0.006
RESID 327 (K): C 179.050 179.050 179.004 0.046
RESID 327 (K): CA 59.700 59.700 59.773 -0.073
RESID 327 (K): CB 32.020 32.020 32.334 -0.314
RESID 327 (K): H 8.580 8.580 8.009 0.571
RESID 328 (Q): N 118.180 118.180 118.895 -0.715
RESID 328 (Q): HA 4.080 4.080 4.034 0.046
RESID 328 (Q): C 177.960 177.960 178.707 -0.747
RESID 328 (Q): CA 58.690 58.690 58.955 -0.265
RESID 328 (Q): CB 28.450 28.450 28.777 -0.327
RESID 328 (Q): H 8.080 8.080 7.916 0.164
RESID 329 (L): N 118.740 118.740 120.074 -1.334
RESID 329 (L): HA 4.150 4.150 4.047 0.103
RESID 329 (L): C 179.580 179.580 179.013 0.567
RESID 329 (L): CA 58.080 58.080 57.767 0.313
RESID 329 (L): CB 42.620 42.620 41.798 0.822
RESID 329 (L): H 7.680 7.680 8.086 -0.406
RESID 330 (A): N 123.330 123.330 121.901 1.429
RESID 330 (A): HA 4.050 4.050 3.916 0.134
RESID 330 (A): C 180.530 180.530 179.507 1.023
RESID 330 (A): CA 55.630 55.630 55.417 0.213
RESID 330 (A): CB 18.320 18.320 18.028 0.292
RESID 330 (A): H 8.390 8.390 7.924 0.466
RESID 331 (D): N 121.350 121.350 118.920 2.430
RESID 331 (D): HA 4.420 4.420 4.344 0.076
RESID 331 (D): C 179.100 179.100 178.422 0.678
RESID 331 (D): CA 57.430 57.430 57.652 -0.222
RESID 331 (D): CB 39.630 39.630 40.221 -0.591
RESID 331 (D): H 8.820 8.820 8.028 0.792
RESID 332 (D): N 121.570 121.570 119.997 1.573
RESID 332 (D): HA 4.490 4.490 4.352 0.138
RESID 332 (D): C 179.080 179.080 178.545 0.535
RESID 332 (D): CA 57.380 57.380 57.325 0.055
RESID 332 (D): CB 40.440 40.440 40.621 -0.181
RESID 332 (D): H 8.420 8.420 8.180 0.240
RESID 333 (R): N 120.250 120.250 120.149 0.101
RESID 333 (R): HA 3.940 3.940 3.997 -0.057
RESID 333 (R): C 177.770 177.770 178.644 -0.874
RESID 333 (R): CA 58.790 58.790 59.512 -0.722
RESID 333 (R): CB 30.300 30.300 30.325 -0.025
RESID 333 (R): H 7.900 7.900 7.782 0.118
RESID 334 (T): N 115.160 115.160 116.243 -1.083
RESID 334 (T): HA 3.960 3.960 4.086 -0.126
RESID 334 (T): C 176.690 176.690 176.664 0.026
RESID 334 (T): CA 66.430 66.430 67.055 -0.625
RESID 334 (T): CB 68.720 68.720 68.568 0.152
RESID 334 (T): H 7.940 7.940 7.702 0.238
RESID 335 (L): N 123.040 123.040 121.594 1.446
RESID 335 (L): HA 4.070 4.070 3.973 0.097
RESID 335 (L): C 180.040 180.040 178.912 1.128
RESID 335 (L): CA 57.690 57.690 57.698 -0.008
RESID 335 (L): CB 41.810 41.810 41.589 0.221
RESID 335 (L): H 7.860 7.860 7.889 -0.029
RESID 336 (L): N 121.600 121.600 120.426 1.174
RESID 336 (L): HA 4.020 4.020 3.886 0.134
RESID 336 (L): C 179.360 179.360 178.456 0.904
RESID 336 (L): CA 57.900 57.900 58.227 -0.327
RESID 336 (L): CB 41.970 41.970 41.795 0.175
RESID 336 (L): H 8.180 8.180 8.004 0.176
RESID 337 (M): N 116.900 116.900 118.422 -1.522
RESID 337 (M): HA 4.110 4.110 3.851 0.259
RESID 337 (M): C 179.750 179.750 177.975 1.775
RESID 337 (M): CA 57.850 57.850 59.090 -1.240
RESID 337 (M): CB 32.200 32.200 32.446 -0.246
RESID 337 (M): H 8.160 8.160 7.682 0.478
RESID 338 (A): N 122.990 122.990 120.954 2.036
RESID 338 (A): HA 4.110 4.110 4.084 0.026
RESID 338 (A): C 180.420 180.420 179.673 0.747
RESID 338 (A): CA 55.270 55.270 55.120 0.150
RESID 338 (A): CB 17.960 17.960 18.238 -0.278
RESID 338 (A): H 8.090 8.090 7.775 0.315
RESID 339 (G): N 106.980 106.980 106.881 0.099
RESID 339 (G): C 175.240 175.240 176.273 -1.033
RESID 339 (G): CA 47.190 47.190 47.263 -0.073
RESID 339 (G): H 8.070 8.070 7.997 0.073
RESID 340 (V): N 120.660 120.660 122.164 -1.504
RESID 340 (V): HA 3.780 3.780 3.629 0.151
RESID 340 (V): C 176.960 176.960 178.085 -1.125
RESID 340 (V): CA 65.620 65.620 66.055 -0.435
RESID 340 (V): CB 31.690 31.690 31.035 0.655
RESID 340 (V): H 8.100 8.100 7.728 0.372
RESID 341 (S): N 112.150 112.150 115.807 -3.657
RESID 341 (S): HA 4.000 4.000 3.999 0.001
RESID 341 (S): C 175.860 175.860 176.717 -0.857
RESID 341 (S): CA 61.240 61.240 62.117 -0.877
RESID 341 (S): CB 63.260 63.260 62.949 0.311
RESID 341 (S): H 7.810 7.810 7.949 -0.139
RESID 342 (H): N 118.910 118.910 122.425 -3.515
RESID 342 (H): HA 4.440 4.440 4.258 0.182
RESID 342 (H): C 177.780 177.780 177.998 -0.218
RESID 342 (H): CA 59.160 59.160 60.078 -0.918
RESID 342 (H): CB 30.400 30.400 30.053 0.347
RESID 342 (H): H 7.830 7.830 7.941 -0.111
RESID 343 (D): N 120.590 120.590 120.262 0.328
RESID 343 (D): HA 4.440 4.440 4.445 -0.005
RESID 343 (D): C 178.470 178.470 179.023 -0.553
RESID 343 (D): CA 57.500 57.500 57.465 0.035
RESID 343 (D): CB 39.880 39.880 40.485 -0.605
RESID 343 (D): H 8.580 8.580 8.005 0.575
RESID 344 (L): N 117.900 117.900 119.729 -1.829
RESID 344 (L): HA 4.190 4.190 3.965 0.225
RESID 344 (L): C 177.010 177.010 178.474 -1.464
RESID 344 (L): CA 56.810 56.810 57.339 -0.529
RESID 344 (L): CB 43.300 43.300 41.634 1.666
RESID 344 (L): H 8.300 8.300 7.947 0.353
RESID 345 (R): N 114.380 114.380 118.614 -4.234
RESID 345 (R): HA 3.930 3.930 3.974 -0.044
RESID 345 (R): C 178.840 178.840 178.202 0.638
RESID 345 (R): CA 59.420 59.420 59.114 0.306
RESID 345 (R): CB 30.210 30.210 29.431 0.779
RESID 345 (R): H 7.280 7.280 7.795 -0.515
RESID 346 (T): N 115.370 115.370 115.780 -0.410
RESID 346 (T): HA 4.060 4.060 4.188 -0.128
RESID 346 (T): CA 68.800 68.800 68.376 0.424
RESID 346 (T): CB 66.590 66.590 66.398 0.192
RESID 346 (T): H 7.540 7.540 7.616 -0.076
RESID 347 (P): HA 4.090 4.090 4.293 -0.203
RESID 347 (P): CA 65.860 65.860 65.695 0.165
RESID 347 (P): CB 31.380 31.380 31.251 0.129
RESID 348 (L): N 114.830 114.830 118.858 -4.028
RESID 348 (L): HA 3.950 3.950 3.911 0.039
RESID 348 (L): C 179.120 179.120 179.178 -0.058
RESID 348 (L): CA 58.450 58.450 58.135 0.315
RESID 348 (L): CB 41.320 41.320 41.572 -0.252
RESID 348 (L): H 6.970 6.970 7.701 -0.731
RESID 349 (T): N 116.230 116.230 115.166 1.064
RESID 349 (T): HA 3.880 3.880 3.880 0.000
RESID 349 (T): C 176.100 176.100 176.811 -0.711
RESID 349 (T): CA 66.760 66.760 66.964 -0.204
RESID 349 (T): CB 68.770 68.770 68.432 0.338
RESID 349 (T): H 8.090 8.090 7.923 0.167
RESID 350 (R): N 121.190 121.190 121.470 -0.280
RESID 350 (R): HA 3.970 3.970 3.998 -0.028
RESID 350 (R): C 180.130 180.130 178.778 1.352
RESID 350 (R): CA 61.030 61.030 59.719 1.311
RESID 350 (R): CB 31.080 31.080 30.075 1.005
RESID 350 (R): H 7.570 7.570 7.630 -0.060
RESID 351 (I): N 122.150 122.150 119.879 2.271
RESID 351 (I): HA 3.700 3.700 3.645 0.055
RESID 351 (I): C 177.070 177.070 177.671 -0.601
RESID 351 (I): CA 65.560 65.560 65.218 0.342
RESID 351 (I): CB 37.650 37.650 37.534 0.116
RESID 351 (I): H 8.060 8.060 7.832 0.228
RESID 352 (R): N 120.120 120.120 120.576 -0.456
RESID 352 (R): HA 3.930 3.930 4.013 -0.084
RESID 352 (R): C 179.580 179.580 178.928 0.652
RESID 352 (R): CA 59.340 59.340 59.484 -0.144
RESID 352 (R): CB 29.690 29.690 30.219 -0.529
RESID 352 (R): H 7.700 7.700 7.687 0.013
RESID 353 (L): N 119.970 119.970 118.901 1.069
RESID 353 (L): HA 4.000 4.000 4.204 -0.204
RESID 353 (L): C 179.600 179.600 179.130 0.470
RESID 353 (L): CA 57.910 57.910 57.361 0.549
RESID 353 (L): CB 41.430 41.430 41.214 0.216
RESID 353 (L): H 8.260 8.260 7.840 0.420
RESID 354 (A): N 122.390 122.390 120.932 1.458
RESID 354 (A): HA 4.070 4.070 4.021 0.049
RESID 354 (A): C 180.620 180.620 179.999 0.621
RESID 354 (A): CA 55.270 55.270 54.923 0.347
RESID 354 (A): CB 18.030 18.030 18.618 -0.588
RESID 354 (A): H 7.850 7.850 7.821 0.029
RESID 355 (T): N 107.540 107.540 110.896 -3.356
RESID 355 (T): HA 3.990 3.990 4.003 -0.013
RESID 355 (T): C 177.250 177.250 176.943 0.307
RESID 355 (T): CA 64.970 64.970 65.046 -0.076
RESID 355 (T): CB 69.020 69.020 68.696 0.324
RESID 355 (T): H 7.930 7.930 8.165 -0.235
RESID 356 (E): N 120.380 120.380 120.163 0.217
RESID 356 (E): HA 4.090 4.090 4.185 -0.095
RESID 356 (E): C 177.280 177.280 177.537 -0.257
RESID 356 (E): CA 58.020 58.020 58.122 -0.102
RESID 356 (E): CB 29.490 29.490 29.192 0.298
RESID 356 (E): H 7.380 7.380 7.728 -0.348
RESID 357 (M): N 115.510 115.510 116.342 -0.832
RESID 357 (M): HA 4.480 4.480 4.311 0.169
RESID 357 (M): C 176.140 176.140 176.540 -0.400
RESID 357 (M): CA 54.810 54.810 55.808 -0.998
RESID 357 (M): CB 32.660 32.660 33.407 -0.747
RESID 357 (M): H 7.480 7.480 7.396 0.084
RESID 358 (M): N 119.530 119.530 119.260 0.270
RESID 358 (M): HA 4.020 4.020 4.271 -0.251
RESID 358 (M): C 175.670 175.670 175.753 -0.083
RESID 358 (M): CA 57.430 57.430 56.022 1.409
RESID 358 (M): CB 33.860 33.860 33.033 0.827
RESID 358 (M): H 7.010 7.010 7.351 -0.341
RESID 359 (S): N 119.110 119.110 117.969 1.141
RESID 359 (S): HA 4.300 4.300 4.619 -0.319
RESID 359 (S): C 176.160 176.160 175.530 0.630
RESID 359 (S): CA 59.170 59.170 57.431 1.739
RESID 359 (S): CB 64.540 64.540 64.291 0.249
RESID 359 (S): H 9.630 9.630 8.136 1.494
RESID 360 (E): N 124.090 124.090 120.926 3.164
RESID 360 (E): CA 58.880 58.880 59.454 -0.574
RESID 360 (E): CB 29.560 29.560 29.238 0.322
RESID 360 (E): H 8.810 8.810 8.990 -0.180
RESID 361 (Q): HA 4.220 4.220 4.192 0.028
RESID 361 (Q): C 176.370 176.370 177.215 -0.845
RESID 361 (Q): CA 58.440 58.440 58.213 0.227
RESID 361 (Q): CB 28.290 28.290 28.356 -0.066
RESID 362 (D): N 118.700 118.700 118.502 0.198
RESID 362 (D): HA 5.070 5.070 4.579 0.491
RESID 362 (D): C 176.740 176.740 176.514 0.226
RESID 362 (D): CA 53.710 53.710 53.267 0.442
RESID 362 (D): CB 40.980 40.980 40.784 0.196
RESID 362 (D): H 7.640 7.640 7.562 0.078
RESID 363 (G): N 110.410 110.410 109.029 1.381
RESID 363 (G): CA 47.890 47.890 47.423 0.467
RESID 363 (G): H 7.940 7.940 8.076 -0.136
RESID 364 (Y): HA 4.430 4.430 4.449 -0.019
RESID 364 (Y): C 177.600 177.600 177.453 0.147
RESID 364 (Y): CA 59.970 59.970 58.788 1.182
RESID 364 (Y): CB 37.100 37.100 37.033 0.067
RESID 364 (Y): H 8.470 8.470 8.220 0.250
RESID 365 (L): N 124.000 124.000 119.177 4.823
RESID 365 (L): HA 3.920 3.920 4.088 -0.168
RESID 365 (L): C 178.180 178.180 178.675 -0.495
RESID 365 (L): CA 57.050 57.050 56.171 0.879
RESID 365 (L): CB 41.930 41.930 41.611 0.319
RESID 365 (L): H 7.080 7.080 6.862 0.218
RESID 366 (A): N 123.150 123.150 122.646 0.504
RESID 366 (A): HA 3.790 3.790 3.983 -0.193
RESID 366 (A): C 179.610 179.610 179.578 0.032
RESID 366 (A): CA 55.910 55.910 54.755 1.155
RESID 366 (A): CB 18.450 18.450 18.283 0.167
RESID 366 (A): H 7.880 7.880 7.431 0.449
RESID 367 (E): N 116.750 116.750 118.159 -1.409
RESID 367 (E): HA 4.010 4.010 3.951 0.059
RESID 367 (E): C 177.910 177.910 179.057 -1.147
RESID 367 (E): CA 59.420 59.420 59.550 -0.130
RESID 367 (E): CB 29.620 29.620 29.372 0.248
RESID 367 (E): H 8.100 8.100 8.322 -0.222
RESID 368 (S): N 115.480 115.480 115.189 0.291
RESID 368 (S): HA 4.060 4.060 4.201 -0.141
RESID 368 (S): C 176.360 176.360 176.338 0.022
RESID 368 (S): CA 61.610 61.610 62.144 -0.534
RESID 368 (S): CB 63.080 63.080 62.984 0.096
RESID 368 (S): H 7.520 7.520 7.500 0.020
RESID 369 (I): N 121.710 121.710 122.423 -0.713
RESID 369 (I): HA 4.000 4.000 3.997 0.003
RESID 369 (I): C 178.000 178.000 177.915 0.085
RESID 369 (I): CA 65.470 65.470 64.603 0.867
RESID 369 (I): CB 38.030 38.030 37.557 0.473
RESID 369 (I): H 8.400 8.400 7.419 0.981
RESID 370 (N): N 117.810 117.810 118.600 -0.790
RESID 370 (N): HA 4.290 4.290 4.385 -0.095
RESID 370 (N): C 179.730 179.730 177.194 2.536
RESID 370 (N): CA 57.340 57.340 56.962 0.378
RESID 370 (N): CB 38.280 38.280 38.090 0.190
RESID 370 (N): H 8.270 8.270 8.182 0.088
RESID 371 (K): N 121.220 121.220 120.652 0.568
RESID 371 (K): HA 4.090 4.090 4.153 -0.063
RESID 371 (K): C 179.250 179.250 178.364 0.886
RESID 371 (K): CA 59.650 59.650 59.364 0.286
RESID 371 (K): CB 31.730 31.730 32.308 -0.578
RESID 371 (K): H 7.960 7.960 7.832 0.128
RESID 372 (D): N 122.870 122.870 119.551 3.319
RESID 372 (D): HA 4.060 4.060 4.410 -0.350
RESID 372 (D): C 179.300 179.300 178.832 0.468
RESID 372 (D): CA 58.400 58.400 57.523 0.877
RESID 372 (D): CB 41.130 41.130 40.655 0.475
RESID 372 (D): H 7.920 7.920 7.701 0.219
RESID 373 (I): N 123.090 123.090 116.622 6.468
RESID 373 (I): HA 3.620 3.620 3.723 -0.103
RESID 373 (I): C 178.330 178.330 177.821 0.509
RESID 373 (I): CA 65.080 65.080 65.011 0.069
RESID 373 (I): CB 37.260 37.260 37.401 -0.141
RESID 373 (I): H 8.720 8.720 7.733 0.987
RESID 374 (E): N 120.550 120.550 120.503 0.047
RESID 374 (E): HA 4.120 4.120 3.928 0.192
RESID 374 (E): C 179.740 179.740 178.876 0.864
RESID 374 (E): CA 59.570 59.570 59.679 -0.109
RESID 374 (E): CB 28.910 28.910 29.165 -0.255
RESID 374 (E): H 8.100 8.100 8.027 0.073
RESID 375 (E): N 122.040 122.040 120.273 1.767
RESID 375 (E): HA 4.140 4.140 4.048 0.092
RESID 375 (E): C 178.810 178.810 178.883 -0.073
RESID 375 (E): CA 59.830 59.830 59.291 0.539
RESID 375 (E): CB 29.220 29.220 29.678 -0.459
RESID 375 (E): H 8.060 8.060 7.908 0.152
RESID 376 (C): N 117.330 117.330 117.357 -0.027
RESID 376 (C): HA 3.960 3.960 4.045 -0.085
RESID 376 (C): C 176.540 176.540 176.747 -0.207
RESID 376 (C): CA 64.510 64.510 64.538 -0.028
RESID 376 (C): CB 27.270 27.270 27.323 -0.053
RESID 376 (C): H 8.130 8.130 8.019 0.111
RESID 377 (N): N 117.140 117.140 118.384 -1.244
RESID 377 (N): HA 4.290 4.290 4.387 -0.097
RESID 377 (N): C 176.980 176.980 177.243 -0.263
RESID 377 (N): CA 56.460 56.460 56.502 -0.042
RESID 377 (N): CB 38.440 38.440 38.653 -0.213
RESID 377 (N): H 8.430 8.430 7.884 0.546
RESID 378 (A): N 123.350 123.350 122.891 0.459
RESID 378 (A): HA 4.130 4.130 4.063 0.067
RESID 378 (A): C 180.510 180.510 179.831 0.679
RESID 378 (A): CA 55.120 55.120 55.125 -0.005
RESID 378 (A): CB 17.960 17.960 18.348 -0.388
RESID 378 (A): H 8.130 8.130 7.819 0.311
RESID 379 (I): N 120.880 120.880 119.044 1.836
RESID 379 (I): HA 3.680 3.680 3.621 0.059
RESID 379 (I): C 178.260 178.260 178.115 0.145
RESID 379 (I): CA 64.860 64.860 65.617 -0.757
RESID 379 (I): CB 38.080 38.080 37.951 0.129
RESID 379 (I): H 8.010 8.010 7.632 0.378
RESID 380 (I): N 119.970 119.970 119.870 0.100
RESID 380 (I): HA 3.430 3.430 3.727 -0.297
RESID 380 (I): C 177.660 177.660 178.138 -0.478
RESID 380 (I): CA 65.490 65.490 65.837 -0.347
RESID 380 (I): CB 38.060 38.060 37.498 0.562
RESID 380 (I): H 8.060 8.060 7.759 0.301
RESID 381 (E): N 118.640 118.640 119.808 -1.168
RESID 381 (E): HA 3.970 3.970 3.955 0.015
RESID 381 (E): C 178.440 178.440 179.431 -0.991
RESID 381 (E): CA 59.260 59.260 59.814 -0.554
RESID 381 (E): CB 29.570 29.570 29.378 0.192
RESID 381 (E): H 8.140 8.140 8.002 0.138
RESID 382 (Q): N 117.770 117.770 118.694 -0.924
RESID 382 (Q): HA 4.040 4.040 4.048 -0.008
RESID 382 (Q): C 177.550 177.550 178.663 -1.113
RESID 382 (Q): CA 58.170 58.170 58.834 -0.664
RESID 382 (Q): CB 28.770 28.770 28.360 0.409
RESID 382 (Q): H 7.710 7.710 7.866 -0.156
RESID 383 (F): N 118.750 118.750 119.438 -0.688
RESID 383 (F): HA 4.490 4.490 4.217 0.273
RESID 383 (F): C 176.570 176.570 178.214 -1.644
RESID 383 (F): CA 59.360 59.360 62.408 -3.048
RESID 383 (F): CB 38.760 38.760 38.741 0.019
RESID 383 (F): H 7.880 7.880 7.769 0.111
RESID 384 (I): N 118.200 118.200 119.263 -1.063
RESID 384 (I): HA 3.720 3.720 3.822 -0.102
RESID 384 (I): C 177.450 177.450 177.113 0.337
RESID 384 (I): CA 64.280 64.280 64.670 -0.390
RESID 384 (I): CB 37.870 37.870 37.923 -0.053
RESID 384 (I): H 7.950 7.950 7.813 0.137
RESID 385 (D): N 119.750 119.750 118.226 1.524
RESID 385 (D): HA 4.440 4.440 4.410 0.030
RESID 385 (D): C 177.620 177.620 177.799 -0.179
RESID 385 (D): CA 56.500 56.500 56.912 -0.412
RESID 385 (D): CB 40.860 40.860 41.046 -0.186
RESID 385 (D): H 7.840 7.840 7.915 -0.075
RESID 386 (Y): N 118.370 118.370 118.969 -0.599
RESID 386 (Y): HA 4.430 4.430 4.288 0.142
RESID 386 (Y): C 176.320 176.320 176.152 0.168
RESID 386 (Y): CA 58.940 58.940 60.793 -1.853
RESID 386 (Y): CB 38.440 38.440 39.468 -1.028
RESID 386 (Y): H 7.760 7.760 7.681 0.079
RESID 387 (L): N 119.730 119.730 116.933 2.797
RESID 387 (L): HA 4.230 4.230 4.459 -0.229
RESID 387 (L): C 175.900 175.900 175.715 0.185
RESID 387 (L): CA 55.090 55.090 53.906 1.184
RESID 387 (L): CB 42.670 42.670 43.195 -0.525
RESID 387 (L): H 7.660 7.660 7.598 0.062
N HA C CA CB H
RESID 281 (T): ----- 0.330 ----- -3.223 1.395 -----
RESID 283 (P): ----- -0.176 ----- 0.150 -0.080 -----
RESID 284 (I): -3.240 -0.424 -0.551 1.727 -0.086 0.116
RESID 285 (I): 0.931 -0.021 -1.344 -0.405 0.171 0.034
RESID 286 (E): 0.196 0.017 1.219 -0.115 -0.121 0.338
RESID 287 (L): 1.626 -0.056 -0.888 0.255 0.086 0.272
RESID 288 (S): 2.467 0.151 -0.981 0.106 -0.323 0.136
RESID 289 (N): -2.383 -0.249 0.618 -0.610 -0.760 0.362
RESID 290 (T): 0.253 -0.114 -0.872 0.619 -0.072 -0.041
RESID 291 (A): 0.511 -0.061 -0.558 0.219 -0.365 0.724
RESID 292 (D): -1.384 0.014 -0.447 0.019 -0.171 0.258
RESID 293 (K): -0.878 -0.150 1.081 -0.434 -0.186 0.124
RESID 294 (I): 2.695 -0.337 0.197 -0.459 0.392 0.516
RESID 295 (A): 1.181 -0.226 0.418 0.543 -0.468 0.720
RESID 296 (E): -0.870 -0.021 -1.137 -0.043 0.008 -0.155
RESID 297 (G): -1.835 ----- -0.125 0.425 ----- -0.105
RESID 298 (N): -0.884 -0.045 -0.901 0.189 -0.740 -0.012
RESID 299 (L): -2.386 -0.096 -1.706 -1.604 -0.466 0.319
RESID 300 (E): -3.642 -0.005 -0.079 -1.163 0.518 -0.604
RESID 301 (A): -0.760 -0.246 -1.842 0.346 -0.389 -0.578
RESID 302 (E): -4.004 -0.171 -0.121 -0.985 -0.017 -0.447
RESID 303 (V): 3.962 0.072 ----- -0.551 -0.281 0.762
RESID 304 (P): ----- -0.088 ----- 0.736 -0.541 -----
RESID 305 (H): -10.086 -0.009 -1.076 0.607 0.690 -0.563
RESID 306 (Q): -3.421 -0.146 -0.302 0.601 1.913 -0.684
RESID 307 (N): -1.946 -0.080 -0.083 -0.536 -0.659 0.185
RESID 308 (R): -1.034 -0.144 ----- 0.397 2.016 -0.221
RESID 309 (A): ----- 0.236 -0.440 -0.967 -0.394 -----
RESID 310 (D): -1.283 0.019 -0.380 -0.765 0.965 -0.247
RESID 311 (E): 0.725 -0.192 -1.035 0.630 -1.722 1.264
RESID 312 (I): -0.588 -0.306 -0.715 0.410 -0.841 -0.221
RESID 313 (G): -0.963 ----- 0.010 -0.272 ----- -0.403
RESID 314 (I): -0.670 -0.059 1.489 -0.269 -0.360 -0.352
RESID 315 (L): -0.094 0.050 0.354 -0.167 -0.113 -0.046
RESID 316 (A): 1.721 -0.111 0.095 0.734 1.468 0.964
RESID 317 (K): -1.540 -0.070 0.559 0.850 ----- 0.356
RESID 318 (S): 3.435 0.134 0.766 0.816 0.179 0.127
RESID 319 (I): 1.200 -0.030 -0.715 -0.139 -0.853 0.541
RESID 320 (E): 2.463 0.647 -0.494 -0.996 -1.501 0.256
RESID 321 (R): 0.572 -0.123 0.916 1.036 -0.389 0.150
RESID 322 (L): 1.624 0.062 -0.720 0.593 0.164 -0.047
RESID 323 (R): 2.087 -0.239 -0.163 0.916 0.250 0.809
RESID 324 (R): -1.987 -0.165 0.589 0.004 -0.302 0.383
RESID 325 (S): 1.190 -0.068 -0.649 -0.019 0.056 0.330
RESID 326 (L): 1.577 0.069 -0.915 0.397 0.434 0.406
RESID 327 (K): -0.144 -0.006 0.046 -0.073 -0.314 0.571
RESID 328 (Q): -0.715 0.046 -0.747 -0.265 -0.327 0.164
RESID 329 (L): -1.334 0.103 0.567 0.313 0.822 -0.406
RESID 330 (A): 1.429 0.134 1.023 0.213 0.292 0.466
RESID 331 (D): 2.430 0.076 0.678 -0.222 -0.591 0.792
RESID 332 (D): 1.573 0.138 0.535 0.055 -0.181 0.240
RESID 333 (R): 0.101 -0.057 -0.874 -0.722 -0.025 0.118
RESID 334 (T): -1.083 -0.126 0.026 -0.625 0.152 0.238
RESID 335 (L): 1.446 0.097 1.128 -0.008 0.221 -0.029
RESID 336 (L): 1.174 0.134 0.904 -0.327 0.175 0.176
RESID 337 (M): -1.522 0.259 1.775 -1.240 -0.246 0.478
RESID 338 (A): 2.036 0.026 0.747 0.150 -0.278 0.315
RESID 339 (G): 0.099 ----- -1.033 -0.073 ----- 0.073
RESID 340 (V): -1.504 0.151 -1.125 -0.435 0.655 0.372
RESID 341 (S): -3.657 0.001 -0.857 -0.877 0.311 -0.139
RESID 342 (H): -3.515 0.182 -0.218 -0.918 0.347 -0.111
RESID 343 (D): 0.328 -0.005 -0.553 0.035 -0.605 0.575
RESID 344 (L): -1.829 0.225 -1.464 -0.529 1.666 0.353
RESID 345 (R): -4.234 -0.044 0.638 0.306 0.779 -0.515
RESID 346 (T): -0.410 -0.128 ----- 0.424 0.192 -0.076
RESID 347 (P): ----- -0.203 ----- 0.165 0.129 -----
RESID 348 (L): -4.028 0.039 -0.058 0.315 -0.252 -0.731
RESID 349 (T): 1.064 0.000 -0.711 -0.204 0.338 0.167
RESID 350 (R): -0.280 -0.028 1.352 1.311 1.005 -0.060
RESID 351 (I): 2.271 0.055 -0.601 0.342 0.116 0.228
RESID 352 (R): -0.456 -0.084 0.652 -0.144 -0.529 0.013
RESID 353 (L): 1.069 -0.204 0.470 0.549 0.216 0.420
RESID 354 (A): 1.458 0.049 0.621 0.347 -0.588 0.029
RESID 355 (T): -3.356 -0.013 0.307 -0.076 0.324 -0.235
RESID 356 (E): 0.217 -0.095 -0.257 -0.102 0.298 -0.348
RESID 357 (M): -0.832 0.169 -0.400 -0.998 -0.747 0.084
RESID 358 (M): 0.270 -0.251 -0.083 1.409 0.827 -0.341
RESID 359 (S): 1.141 -0.319 0.630 1.739 0.249 1.494
RESID 360 (E): 3.164 ----- ----- -0.574 0.322 -0.180
RESID 361 (Q): ----- 0.028 -0.845 0.227 -0.066 -----
RESID 362 (D): 0.198 0.491 0.226 0.442 0.196 0.078
RESID 363 (G): 1.381 ----- ----- 0.467 ----- -0.136
RESID 364 (Y): ----- -0.019 0.147 1.182 0.067 0.250
RESID 365 (L): 4.823 -0.168 -0.495 0.879 0.319 0.218
RESID 366 (A): 0.504 -0.193 0.032 1.155 0.167 0.449
RESID 367 (E): -1.409 0.059 -1.147 -0.130 0.248 -0.222
RESID 368 (S): 0.291 -0.141 0.022 -0.534 0.096 0.020
RESID 369 (I): -0.713 0.003 0.085 0.867 0.473 0.981
RESID 370 (N): -0.790 -0.095 2.536 0.378 0.190 0.088
RESID 371 (K): 0.568 -0.063 0.886 0.286 -0.578 0.128
RESID 372 (D): 3.319 -0.350 0.468 0.877 0.475 0.219
RESID 373 (I): 6.468 -0.103 0.509 0.069 -0.141 0.987
RESID 374 (E): 0.047 0.192 0.864 -0.109 -0.255 0.073
RESID 375 (E): 1.767 0.092 -0.073 0.539 -0.459 0.152
RESID 376 (C): -0.027 -0.085 -0.207 -0.028 -0.053 0.111
RESID 377 (N): -1.244 -0.097 -0.263 -0.042 -0.213 0.546
RESID 378 (A): 0.459 0.067 0.679 -0.005 -0.388 0.311
RESID 379 (I): 1.836 0.059 0.145 -0.757 0.129 0.378
RESID 380 (I): 0.100 -0.297 -0.478 -0.347 0.562 0.301
RESID 381 (E): -1.168 0.015 -0.991 -0.554 0.192 0.138
RESID 382 (Q): -0.924 -0.008 -1.113 -0.664 0.409 -0.156
RESID 383 (F): -0.688 0.273 -1.644 -3.048 0.019 0.111
RESID 384 (I): -1.063 -0.102 0.337 -0.390 -0.053 0.137
RESID 385 (D): 1.524 0.030 -0.179 -0.412 -0.186 -0.075
RESID 386 (Y): -0.599 0.142 0.168 -1.853 -1.028 0.079
RESID 387 (L): 2.797 -0.229 0.185 1.184 -0.525 0.062
DATA CS_STAT_INFO N RMS: 2.209 ppm Count: 99 Average Difference: 0.057 +/- 2.219 ppm
DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 110 Average Difference: -0.007 +/- 0.207 ppm
DATA CS_STAT_INFO C RMS: 0.809 ppm Count: 97 Average Difference: 0.082 +/- 0.809 ppm
DATA CS_STAT_INFO CA RMS: 0.837 ppm Count: 107 Average Difference: 0.041 +/- 0.839 ppm
DATA CS_STAT_INFO CB RMS: 0.609 ppm Count: 102 Average Difference: -0.037 +/- 0.611 ppm
DATA CS_STAT_INFO HN RMS: 0.424 ppm Count: 100 Average Difference: -0.152 +/- 0.399 ppm
############################################################################
For conformer 8:
Atom Original Corrected SPARTA Difference
RESID 280 (I): HA 4.190 4.190 3.928 0.262
RESID 280 (I): CA 61.650 61.650 63.261 -1.611
RESID 280 (I): CB 38.520 38.520 36.813 1.707
RESID 281 (T): HA 4.340 4.340 3.940 0.400
RESID 281 (T): CA 62.680 62.680 66.292 -3.612
RESID 281 (T): CB 69.630 69.630 68.503 1.127
RESID 283 (P): HA 4.230 4.230 4.479 -0.249
RESID 283 (P): CA 65.940 65.940 65.801 0.139
RESID 283 (P): CB 30.730 30.730 30.797 -0.067
RESID 284 (I): N 115.670 115.670 118.809 -3.139
RESID 284 (I): HA 3.420 3.420 3.842 -0.422
RESID 284 (I): C 177.820 177.820 178.337 -0.517
RESID 284 (I): CA 65.540 65.540 63.822 1.718
RESID 284 (I): CB 36.810 36.810 36.886 -0.076
RESID 284 (I): H 7.300 7.300 7.217 0.083
RESID 285 (I): N 121.880 121.880 120.730 1.150
RESID 285 (I): HA 3.800 3.800 3.832 -0.032
RESID 285 (I): C 177.690 177.690 178.985 -1.295
RESID 285 (I): CA 62.880 62.880 63.358 -0.478
RESID 285 (I): CB 36.560 36.560 36.339 0.221
RESID 285 (I): H 7.880 7.880 7.625 0.255
RESID 286 (E): N 120.580 120.580 120.228 0.352
RESID 286 (E): HA 4.080 4.080 4.087 -0.007
RESID 286 (E): C 180.980 180.980 179.625 1.355
RESID 286 (E): CA 59.630 59.630 59.945 -0.315
RESID 286 (E): CB 29.550 29.550 29.530 0.020
RESID 286 (E): H 8.450 8.450 7.924 0.526
RESID 287 (L): N 121.340 121.340 119.431 1.909
RESID 287 (L): HA 4.010 4.010 4.061 -0.051
RESID 287 (L): C 178.030 178.030 179.105 -1.075
RESID 287 (L): CA 58.310 58.310 58.133 0.177
RESID 287 (L): CB 42.050 42.050 41.903 0.147
RESID 287 (L): H 8.490 8.490 8.127 0.363
RESID 288 (S): N 117.590 117.590 115.098 2.492
RESID 288 (S): HA 4.190 4.190 4.041 0.149
RESID 288 (S): C 175.660 175.660 176.978 -1.318
RESID 288 (S): CA 61.670 61.670 61.657 0.013
RESID 288 (S): CB 62.490 62.490 62.921 -0.431
RESID 288 (S): H 8.330 8.330 8.208 0.122
RESID 289 (N): N 119.150 119.150 121.121 -1.971
RESID 289 (N): HA 4.450 4.450 4.695 -0.245
RESID 289 (N): C 178.480 178.480 177.849 0.631
RESID 289 (N): CA 55.870 55.870 55.967 -0.097
RESID 289 (N): CB 38.090 38.090 38.343 -0.253
RESID 289 (N): H 8.650 8.650 8.277 0.373
RESID 290 (T): N 117.650 117.650 117.172 0.478
RESID 290 (T): HA 3.830 3.830 4.002 -0.172
RESID 290 (T): C 175.030 175.030 175.980 -0.950
RESID 290 (T): CA 67.790 67.790 66.098 1.692
RESID 290 (T): CB 68.660 68.660 68.211 0.449
RESID 290 (T): H 8.040 8.040 8.090 -0.050
RESID 291 (A): N 124.470 124.470 124.370 0.100
RESID 291 (A): HA 3.850 3.850 3.925 -0.075
RESID 291 (A): C 178.470 178.470 179.029 -0.559
RESID 291 (A): CA 55.430 55.430 55.236 0.194
RESID 291 (A): CB 17.820 17.820 18.190 -0.370
RESID 291 (A): H 8.530 8.530 7.874 0.656
RESID 292 (D): N 117.560 117.560 118.960 -1.400
RESID 292 (D): HA 4.360 4.360 4.341 0.019
RESID 292 (D): C 178.420 178.420 178.873 -0.453
RESID 292 (D): CA 57.430 57.430 57.421 0.009
RESID 292 (D): CB 40.130 40.130 40.326 -0.196
RESID 292 (D): H 8.290 8.290 7.984 0.306
RESID 293 (K): N 119.100 119.100 119.962 -0.862
RESID 293 (K): HA 4.010 4.010 4.289 -0.279
RESID 293 (K): C 180.170 180.170 179.084 1.086
RESID 293 (K): CA 59.020 59.020 59.269 -0.249
RESID 293 (K): CB 32.270 32.270 32.512 -0.242
RESID 293 (K): H 7.690 7.690 7.494 0.196
RESID 294 (I): N 122.510 122.510 119.829 2.681
RESID 294 (I): HA 3.690 3.690 4.028 -0.338
RESID 294 (I): C 178.920 178.920 178.740 0.180
RESID 294 (I): CA 64.400 64.400 64.818 -0.418
RESID 294 (I): CB 38.320 38.320 37.908 0.412
RESID 294 (I): H 8.220 8.220 7.724 0.496
RESID 295 (A): N 123.270 123.270 122.111 1.159
RESID 295 (A): HA 3.850 3.850 4.062 -0.212
RESID 295 (A): C 179.390 179.390 178.985 0.405
RESID 295 (A): CA 55.370 55.370 54.844 0.525
RESID 295 (A): CB 17.880 17.880 18.331 -0.451
RESID 295 (A): H 8.580 8.580 7.866 0.714
RESID 296 (E): N 115.530 115.530 116.436 -0.906
RESID 296 (E): HA 4.160 4.160 4.174 -0.014
RESID 296 (E): C 176.560 176.560 177.696 -1.136
RESID 296 (E): CA 56.400 56.400 56.466 -0.066
RESID 296 (E): CB 29.830 29.830 29.794 0.036
RESID 296 (E): H 7.680 7.680 7.785 -0.105
RESID 297 (G): N 105.910 105.910 107.621 -1.711
RESID 297 (G): C 174.160 174.160 174.327 -0.167
RESID 297 (G): CA 45.040 45.040 44.601 0.439
RESID 297 (G): H 7.820 7.820 7.950 -0.130
RESID 298 (N): N 120.260 120.260 121.307 -1.047
RESID 298 (N): HA 4.960 4.960 4.988 -0.028
RESID 298 (N): C 174.560 174.560 176.034 -1.474
RESID 298 (N): CA 51.800 51.800 51.724 0.076
RESID 298 (N): CB 36.750 36.750 37.538 -0.789
RESID 298 (N): H 8.070 8.070 8.040 0.030
RESID 299 (L): N 119.750 119.750 122.636 -2.886
RESID 299 (L): HA 3.950 3.950 4.040 -0.090
RESID 299 (L): C 176.390 176.390 178.150 -1.760
RESID 299 (L): CA 56.250 56.250 57.625 -1.375
RESID 299 (L): CB 41.260 41.260 41.610 -0.350
RESID 299 (L): H 7.850 7.850 7.551 0.298
RESID 300 (E): N 114.210 114.210 117.503 -3.293
RESID 300 (E): HA 4.230 4.230 4.209 0.021
RESID 300 (E): C 176.050 176.050 176.136 -0.086
RESID 300 (E): CA 55.640 55.640 56.459 -0.819
RESID 300 (E): CB 29.410 29.410 29.355 0.055
RESID 300 (E): H 7.840 7.840 8.455 -0.615
RESID 301 (A): N 124.010 124.010 124.305 -0.295
RESID 301 (A): HA 3.880 3.880 4.132 -0.252
RESID 301 (A): C 175.390 175.390 176.989 -1.599
RESID 301 (A): CA 52.890 52.890 52.545 0.345
RESID 301 (A): CB 18.570 18.570 18.971 -0.401
RESID 301 (A): H 6.770 6.770 7.204 -0.434
RESID 302 (E): N 120.120 120.120 123.471 -3.351
RESID 302 (E): HA 4.080 4.080 4.221 -0.141
RESID 302 (E): C 176.510 176.510 176.112 0.398
RESID 302 (E): CA 55.150 55.150 55.919 -0.769
RESID 302 (E): CB 30.160 30.160 30.402 -0.242
RESID 302 (E): H 7.880 7.880 8.375 -0.495
RESID 303 (V): N 129.020 129.020 124.320 4.700
RESID 303 (V): HA 4.230 4.230 4.224 0.006
RESID 303 (V): CA 60.440 60.440 59.743 0.697
RESID 303 (V): CB 31.760 31.760 31.483 0.277
RESID 303 (V): H 8.890 8.890 8.067 0.823
RESID 304 (P): HA 4.400 4.400 4.438 -0.038
RESID 304 (P): CA 62.790 62.790 62.078 0.713
RESID 304 (P): CB 32.120 32.120 32.689 -0.569
RESID 305 (H): N 103.640 103.640 111.760 -8.120
RESID 305 (H): HA 4.210 4.210 4.206 0.004
RESID 305 (H): C 175.590 175.590 176.613 -1.023
RESID 305 (H): CA 57.950 57.950 57.281 0.669
RESID 305 (H): CB 27.910 27.910 27.276 0.634
RESID 305 (H): H 7.780 7.780 8.405 -0.625
RESID 306 (Q): N 114.840 114.840 117.941 -3.101
RESID 306 (Q): HA 3.990 3.990 4.123 -0.133
RESID 306 (Q): C 176.290 176.290 176.431 -0.141
RESID 306 (Q): CA 58.680 58.680 58.376 0.305
RESID 306 (Q): CB 30.630 30.630 28.771 1.859
RESID 306 (Q): H 8.010 8.010 8.672 -0.662
RESID 307 (N): N 113.230 113.230 114.108 -0.878
RESID 307 (N): HA 4.640 4.640 4.619 0.021
RESID 307 (N): C 175.610 175.610 175.700 -0.090
RESID 307 (N): CA 52.800 52.800 53.348 -0.548
RESID 307 (N): CB 37.630 37.630 38.115 -0.485
RESID 307 (N): H 8.360 8.360 8.110 0.250
RESID 308 (R): N 119.580 119.580 121.188 -1.608
RESID 308 (R): HA 4.140 4.140 4.285 -0.145
RESID 308 (R): CA 56.950 56.950 56.458 0.492
RESID 308 (R): CB 33.030 33.030 31.006 2.025
RESID 308 (R): H 7.160 7.160 7.451 -0.291
RESID 309 (A): HA 4.530 4.530 4.282 0.248
RESID 309 (A): C 176.610 176.610 177.058 -0.448
RESID 309 (A): CA 51.650 51.650 52.638 -0.988
RESID 309 (A): CB 18.830 18.830 19.182 -0.352
RESID 310 (D): N 117.680 117.680 118.956 -1.276
RESID 310 (D): HA 4.660 4.660 4.640 0.020
RESID 310 (D): C 176.740 176.740 177.110 -0.370
RESID 310 (D): CA 52.240 52.240 52.928 -0.688
RESID 310 (D): CB 41.580 41.580 40.634 0.946
RESID 310 (D): H 7.460 7.460 7.701 -0.241
RESID 311 (E): N 118.110 118.110 117.344 0.766
RESID 311 (E): HA 3.870 3.870 4.048 -0.178
RESID 311 (E): C 177.440 177.440 178.414 -0.974
RESID 311 (E): CA 60.460 60.460 59.859 0.601
RESID 311 (E): CB 27.660 27.660 29.411 -1.751
RESID 311 (E): H 9.910 9.910 8.652 1.258
RESID 312 (I): N 118.790 118.790 119.341 -0.551
RESID 312 (I): HA 3.570 3.570 3.880 -0.310
RESID 312 (I): C 177.460 177.460 178.133 -0.673
RESID 312 (I): CA 63.170 63.170 62.692 0.478
RESID 312 (I): CB 35.770 35.770 36.654 -0.884
RESID 312 (I): H 7.420 7.420 7.576 -0.156
RESID 313 (G): N 108.320 108.320 109.231 -0.911
RESID 313 (G): C 176.200 176.200 176.171 0.029
RESID 313 (G): CA 47.090 47.090 47.361 -0.271
RESID 313 (G): H 7.510 7.510 7.909 -0.399
RESID 314 (I): N 121.890 121.890 122.475 -0.585
RESID 314 (I): HA 3.630 3.630 3.695 -0.065
RESID 314 (I): C 179.070 179.070 177.529 1.541
RESID 314 (I): CA 64.750 64.750 64.984 -0.234
RESID 314 (I): CB 37.610 37.610 37.959 -0.349
RESID 314 (I): H 7.390 7.390 7.640 -0.250
RESID 315 (L): N 121.370 121.370 121.516 -0.146
RESID 315 (L): HA 4.120 4.120 4.052 0.068
RESID 315 (L): C 178.560 178.560 178.184 0.376
RESID 315 (L): CA 57.620 57.620 57.826 -0.206
RESID 315 (L): CB 41.490 41.490 41.510 -0.020
RESID 315 (L): H 7.770 7.770 7.699 0.071
RESID 316 (A): N 123.480 123.480 121.524 1.956
RESID 316 (A): HA 3.840 3.840 3.937 -0.097
RESID 316 (A): C 179.700 179.700 179.536 0.164
RESID 316 (A): CA 56.180 56.180 55.494 0.686
RESID 316 (A): CB 19.870 19.870 18.341 1.529
RESID 316 (A): H 9.020 9.020 7.999 1.021
RESID 317 (K): N 116.890 116.890 118.506 -1.616
RESID 317 (K): HA 3.900 3.900 3.934 -0.034
RESID 317 (K): C 179.730 179.730 179.110 0.620
RESID 317 (K): CA 60.430 60.430 59.651 0.779
RESID 317 (K): H 8.320 8.320 7.913 0.407
RESID 318 (S): N 119.130 119.130 115.653 3.477
RESID 318 (S): HA 4.340 4.340 4.194 0.146
RESID 318 (S): C 177.430 177.430 176.764 0.666
RESID 318 (S): CA 62.630 62.630 61.660 0.970
RESID 318 (S): CB 63.050 63.050 63.011 0.039
RESID 318 (S): H 8.060 8.060 8.008 0.052
RESID 319 (I): N 124.020 124.020 123.059 0.961
RESID 319 (I): HA 3.640 3.640 3.700 -0.060
RESID 319 (I): C 177.190 177.190 177.870 -0.680
RESID 319 (I): CA 65.020 65.020 65.043 -0.023
RESID 319 (I): CB 36.790 36.790 37.678 -0.888
RESID 319 (I): H 8.250 8.250 7.681 0.569
RESID 320 (E): N 123.090 123.090 120.789 2.301
RESID 320 (E): HA 4.600 4.600 3.955 0.645
RESID 320 (E): C 178.190 178.190 178.632 -0.442
RESID 320 (E): CA 58.430 58.430 59.453 -1.023
RESID 320 (E): CB 27.700 27.700 29.197 -1.497
RESID 320 (E): H 8.390 8.390 8.096 0.294
RESID 321 (R): N 119.760 119.760 119.251 0.509
RESID 321 (R): HA 3.930 3.930 4.052 -0.122
RESID 321 (R): C 179.950 179.950 179.047 0.903
RESID 321 (R): CA 60.440 60.440 59.422 1.018
RESID 321 (R): CB 29.770 29.770 30.161 -0.391
RESID 321 (R): H 8.000 8.000 7.852 0.148
RESID 322 (L): N 121.360 121.360 119.668 1.692
RESID 322 (L): HA 4.020 4.020 3.965 0.055
RESID 322 (L): C 178.040 178.040 178.710 -0.670
RESID 322 (L): CA 58.550 58.550 57.852 0.698
RESID 322 (L): CB 41.650 41.650 41.464 0.186
RESID 322 (L): H 7.870 7.870 7.891 -0.021
RESID 323 (R): N 121.390 121.390 119.646 1.744
RESID 323 (R): HA 3.690 3.690 3.931 -0.241
RESID 323 (R): C 178.120 178.120 178.463 -0.343
RESID 323 (R): CA 60.630 60.630 59.840 0.791
RESID 323 (R): CB 30.230 30.230 30.009 0.221
RESID 323 (R): H 8.730 8.730 7.990 0.740
RESID 324 (R): N 116.720 116.720 118.593 -1.873
RESID 324 (R): HA 3.840 3.840 4.000 -0.160
RESID 324 (R): C 179.060 179.060 178.713 0.347
RESID 324 (R): CA 59.930 59.930 59.761 0.169
RESID 324 (R): CB 29.830 29.830 30.082 -0.252
RESID 324 (R): H 8.550 8.550 8.125 0.425
RESID 325 (S): N 117.600 117.600 116.943 0.657
RESID 325 (S): HA 4.120 4.120 4.163 -0.043
RESID 325 (S): C 176.050 176.050 176.623 -0.573
RESID 325 (S): CA 62.630 62.630 62.090 0.540
RESID 325 (S): CB 62.950 62.950 62.981 -0.031
RESID 325 (S): H 8.170 8.170 7.804 0.366
RESID 326 (L): N 123.730 123.730 122.095 1.635
RESID 326 (L): HA 3.990 3.990 3.932 0.058
RESID 326 (L): C 177.380 177.380 178.484 -1.104
RESID 326 (L): CA 58.580 58.580 57.959 0.621
RESID 326 (L): CB 42.190 42.190 41.832 0.358
RESID 326 (L): H 8.190 8.190 7.789 0.401
RESID 327 (K): N 119.170 119.170 118.985 0.185
RESID 327 (K): HA 3.860 3.860 3.916 -0.056
RESID 327 (K): C 179.050 179.050 179.113 -0.063
RESID 327 (K): CA 59.700 59.700 59.136 0.564
RESID 327 (K): CB 32.020 32.020 31.993 0.027
RESID 327 (K): H 8.580 8.580 8.010 0.570
RESID 328 (Q): N 118.180 118.180 118.574 -0.394
RESID 328 (Q): HA 4.080 4.080 4.061 0.019
RESID 328 (Q): C 177.960 177.960 178.522 -0.562
RESID 328 (Q): CA 58.690 58.690 58.772 -0.082
RESID 328 (Q): CB 28.450 28.450 28.590 -0.140
RESID 328 (Q): H 8.080 8.080 8.005 0.075
RESID 329 (L): N 118.740 118.740 119.984 -1.244
RESID 329 (L): HA 4.150 4.150 3.954 0.196
RESID 329 (L): C 179.580 179.580 178.713 0.867
RESID 329 (L): CA 58.080 58.080 57.733 0.347
RESID 329 (L): CB 42.620 42.620 41.563 1.057
RESID 329 (L): H 7.680 7.680 8.011 -0.331
RESID 330 (A): N 123.330 123.330 122.078 1.252
RESID 330 (A): HA 4.050 4.050 3.907 0.143
RESID 330 (A): C 180.530 180.530 179.471 1.059
RESID 330 (A): CA 55.630 55.630 55.419 0.211
RESID 330 (A): CB 18.320 18.320 18.001 0.319
RESID 330 (A): H 8.390 8.390 7.966 0.424
RESID 331 (D): N 121.350 121.350 119.045 2.305
RESID 331 (D): HA 4.420 4.420 4.364 0.056
RESID 331 (D): C 179.100 179.100 178.361 0.739
RESID 331 (D): CA 57.430 57.430 57.481 -0.051
RESID 331 (D): CB 39.630 39.630 40.282 -0.652
RESID 331 (D): H 8.820 8.820 8.013 0.807
RESID 332 (D): N 121.570 121.570 120.232 1.338
RESID 332 (D): HA 4.490 4.490 4.364 0.126
RESID 332 (D): C 179.080 179.080 178.600 0.480
RESID 332 (D): CA 57.380 57.380 57.294 0.086
RESID 332 (D): CB 40.440 40.440 40.541 -0.101
RESID 332 (D): H 8.420 8.420 8.079 0.341
RESID 333 (R): N 120.250 120.250 120.055 0.195
RESID 333 (R): HA 3.940 3.940 3.965 -0.025
RESID 333 (R): C 177.770 177.770 178.531 -0.761
RESID 333 (R): CA 58.790 58.790 59.800 -1.010
RESID 333 (R): CB 30.300 30.300 30.395 -0.095
RESID 333 (R): H 7.900 7.900 7.768 0.132
RESID 334 (T): N 115.160 115.160 116.336 -1.176
RESID 334 (T): HA 3.960 3.960 4.031 -0.071
RESID 334 (T): C 176.690 176.690 176.629 0.061
RESID 334 (T): CA 66.430 66.430 67.348 -0.918
RESID 334 (T): CB 68.720 68.720 68.398 0.322
RESID 334 (T): H 7.940 7.940 7.683 0.257
RESID 335 (L): N 123.040 123.040 121.193 1.847
RESID 335 (L): HA 4.070 4.070 3.962 0.108
RESID 335 (L): C 180.040 180.040 178.721 1.319
RESID 335 (L): CA 57.690 57.690 57.768 -0.078
RESID 335 (L): CB 41.810 41.810 41.510 0.300
RESID 335 (L): H 7.860 7.860 7.796 0.064
RESID 336 (L): N 121.600 121.600 120.454 1.146
RESID 336 (L): HA 4.020 4.020 3.881 0.139
RESID 336 (L): C 179.360 179.360 178.470 0.890
RESID 336 (L): CA 57.900 57.900 58.299 -0.399
RESID 336 (L): CB 41.970 41.970 41.853 0.117
RESID 336 (L): H 8.180 8.180 8.047 0.133
RESID 337 (M): N 116.900 116.900 118.658 -1.758
RESID 337 (M): HA 4.110 4.110 3.898 0.212
RESID 337 (M): C 179.750 179.750 177.924 1.826
RESID 337 (M): CA 57.850 57.850 59.248 -1.397
RESID 337 (M): CB 32.200 32.200 32.514 -0.314
RESID 337 (M): H 8.160 8.160 7.705 0.455
RESID 338 (A): N 122.990 122.990 120.359 2.631
RESID 338 (A): HA 4.110 4.110 4.027 0.083
RESID 338 (A): C 180.420 180.420 179.569 0.851
RESID 338 (A): CA 55.270 55.270 55.276 -0.006
RESID 338 (A): CB 17.960 17.960 18.046 -0.086
RESID 338 (A): H 8.090 8.090 7.747 0.343
RESID 339 (G): N 106.980 106.980 106.926 0.054
RESID 339 (G): C 175.240 175.240 176.170 -0.930
RESID 339 (G): CA 47.190 47.190 47.187 0.003
RESID 339 (G): H 8.070 8.070 8.039 0.031
RESID 340 (V): N 120.660 120.660 122.042 -1.382
RESID 340 (V): HA 3.780 3.780 3.612 0.168
RESID 340 (V): C 176.960 176.960 178.111 -1.151
RESID 340 (V): CA 65.620 65.620 66.484 -0.864
RESID 340 (V): CB 31.690 31.690 31.589 0.101
RESID 340 (V): H 8.100 8.100 7.777 0.323
RESID 341 (S): N 112.150 112.150 114.758 -2.608
RESID 341 (S): HA 4.000 4.000 4.092 -0.092
RESID 341 (S): C 175.860 175.860 176.498 -0.638
RESID 341 (S): CA 61.240 61.240 62.290 -1.050
RESID 341 (S): CB 63.260 63.260 62.987 0.272
RESID 341 (S): H 7.810 7.810 7.818 -0.008
RESID 342 (H): N 118.910 118.910 120.906 -1.996
RESID 342 (H): HA 4.440 4.440 4.243 0.197
RESID 342 (H): C 177.780 177.780 177.857 -0.077
RESID 342 (H): CA 59.160 59.160 59.843 -0.683
RESID 342 (H): CB 30.400 30.400 30.078 0.322
RESID 342 (H): H 7.830 7.830 7.909 -0.079
RESID 343 (D): N 120.590 120.590 120.423 0.167
RESID 343 (D): HA 4.440 4.440 4.487 -0.047
RESID 343 (D): C 178.470 178.470 179.051 -0.581
RESID 343 (D): CA 57.500 57.500 57.513 -0.013
RESID 343 (D): CB 39.880 39.880 40.559 -0.679
RESID 343 (D): H 8.580 8.580 8.032 0.548
RESID 344 (L): N 117.900 117.900 119.856 -1.956
RESID 344 (L): HA 4.190 4.190 3.981 0.209
RESID 344 (L): C 177.010 177.010 178.281 -1.271
RESID 344 (L): CA 56.810 56.810 57.388 -0.578
RESID 344 (L): CB 43.300 43.300 41.542 1.758
RESID 344 (L): H 8.300 8.300 7.989 0.311
RESID 345 (R): N 114.380 114.380 118.354 -3.974
RESID 345 (R): HA 3.930 3.930 3.875 0.055
RESID 345 (R): C 178.840 178.840 178.218 0.622
RESID 345 (R): CA 59.420 59.420 59.598 -0.178
RESID 345 (R): CB 30.210 30.210 29.967 0.243
RESID 345 (R): H 7.280 7.280 7.700 -0.420
RESID 346 (T): N 115.370 115.370 115.054 0.316
RESID 346 (T): HA 4.060 4.060 4.235 -0.175
RESID 346 (T): CA 68.800 68.800 67.680 1.120
RESID 346 (T): CB 66.590 66.590 66.298 0.292
RESID 346 (T): H 7.540 7.540 7.689 -0.149
RESID 347 (P): HA 4.090 4.090 4.289 -0.199
RESID 347 (P): CA 65.860 65.860 65.727 0.133
RESID 347 (P): CB 31.380 31.380 31.258 0.122
RESID 348 (L): N 114.830 114.830 118.879 -4.049
RESID 348 (L): HA 3.950 3.950 3.918 0.032
RESID 348 (L): C 179.120 179.120 179.404 -0.284
RESID 348 (L): CA 58.450 58.450 58.122 0.328
RESID 348 (L): CB 41.320 41.320 41.570 -0.250
RESID 348 (L): H 6.970 6.970 7.683 -0.713
RESID 349 (T): N 116.230 116.230 114.576 1.654
RESID 349 (T): HA 3.880 3.880 3.939 -0.059
RESID 349 (T): C 176.100 176.100 176.983 -0.883
RESID 349 (T): CA 66.760 66.760 66.434 0.326
RESID 349 (T): CB 68.770 68.770 68.334 0.436
RESID 349 (T): H 8.090 8.090 7.866 0.224
RESID 350 (R): N 121.190 121.190 121.193 -0.003
RESID 350 (R): HA 3.970 3.970 4.080 -0.110
RESID 350 (R): C 180.130 180.130 178.674 1.456
RESID 350 (R): CA 61.030 61.030 58.913 2.117
RESID 350 (R): CB 31.080 31.080 29.659 1.421
RESID 350 (R): H 7.570 7.570 7.604 -0.034
RESID 351 (I): N 122.150 122.150 119.916 2.234
RESID 351 (I): HA 3.700 3.700 3.693 0.007
RESID 351 (I): C 177.070 177.070 178.022 -0.952
RESID 351 (I): CA 65.560 65.560 65.244 0.316
RESID 351 (I): CB 37.650 37.650 37.496 0.154
RESID 351 (I): H 8.060 8.060 7.950 0.110
RESID 352 (R): N 120.120 120.120 120.436 -0.316
RESID 352 (R): HA 3.930 3.930 4.087 -0.157
RESID 352 (R): C 179.580 179.580 178.820 0.760
RESID 352 (R): CA 59.340 59.340 58.853 0.487
RESID 352 (R): CB 29.690 29.690 29.861 -0.171
RESID 352 (R): H 7.700 7.700 7.719 -0.019
RESID 353 (L): N 119.970 119.970 119.373 0.597
RESID 353 (L): HA 4.000 4.000 3.967 0.033
RESID 353 (L): C 179.600 179.600 178.803 0.797
RESID 353 (L): CA 57.910 57.910 58.409 -0.499
RESID 353 (L): CB 41.430 41.430 41.733 -0.303
RESID 353 (L): H 8.260 8.260 7.762 0.498
RESID 354 (A): N 122.390 122.390 120.620 1.770
RESID 354 (A): HA 4.070 4.070 4.029 0.041
RESID 354 (A): C 180.620 180.620 179.395 1.225
RESID 354 (A): CA 55.270 55.270 55.091 0.179
RESID 354 (A): CB 18.030 18.030 18.534 -0.503
RESID 354 (A): H 7.850 7.850 7.849 0.001
RESID 355 (T): N 107.540 107.540 110.036 -2.496
RESID 355 (T): HA 3.990 3.990 3.993 -0.003
RESID 355 (T): C 177.250 177.250 176.275 0.975
RESID 355 (T): CA 64.970 64.970 65.534 -0.564
RESID 355 (T): CB 69.020 69.020 68.603 0.417
RESID 355 (T): H 7.930 7.930 8.077 -0.147
RESID 356 (E): N 120.380 120.380 119.146 1.234
RESID 356 (E): HA 4.090 4.090 4.234 -0.144
RESID 356 (E): C 177.280 177.280 177.610 -0.330
RESID 356 (E): CA 58.020 58.020 57.642 0.378
RESID 356 (E): CB 29.490 29.490 29.849 -0.359
RESID 356 (E): H 7.380 7.380 7.560 -0.180
RESID 357 (M): N 115.510 115.510 116.780 -1.270
RESID 357 (M): HA 4.480 4.480 4.296 0.184
RESID 357 (M): C 176.140 176.140 176.965 -0.825
RESID 357 (M): CA 54.810 54.810 56.106 -1.296
RESID 357 (M): CB 32.660 32.660 33.509 -0.849
RESID 357 (M): H 7.480 7.480 7.380 0.100
RESID 358 (M): N 119.530 119.530 119.238 0.292
RESID 358 (M): HA 4.020 4.020 4.281 -0.261
RESID 358 (M): C 175.670 175.670 175.772 -0.102
RESID 358 (M): CA 57.430 57.430 56.014 1.417
RESID 358 (M): CB 33.860 33.860 33.093 0.768
RESID 358 (M): H 7.010 7.010 7.472 -0.462
RESID 359 (S): N 119.110 119.110 117.706 1.404
RESID 359 (S): HA 4.300 4.300 4.619 -0.319
RESID 359 (S): C 176.160 176.160 175.523 0.637
RESID 359 (S): CA 59.170 59.170 57.499 1.671
RESID 359 (S): CB 64.540 64.540 64.135 0.405
RESID 359 (S): H 9.630 9.630 8.186 1.444
RESID 360 (E): N 124.090 124.090 121.183 2.907
RESID 360 (E): CA 58.880 58.880 58.677 0.203
RESID 360 (E): CB 29.560 29.560 29.409 0.151
RESID 360 (E): H 8.810 8.810 9.001 -0.191
RESID 361 (Q): HA 4.220 4.220 4.171 0.049
RESID 361 (Q): C 176.370 176.370 177.185 -0.815
RESID 361 (Q): CA 58.440 58.440 58.036 0.404
RESID 361 (Q): CB 28.290 28.290 28.733 -0.443
RESID 362 (D): N 118.700 118.700 118.232 0.468
RESID 362 (D): HA 5.070 5.070 4.661 0.409
RESID 362 (D): C 176.740 176.740 176.381 0.359
RESID 362 (D): CA 53.710 53.710 53.037 0.673
RESID 362 (D): CB 40.980 40.980 40.651 0.328
RESID 362 (D): H 7.640 7.640 7.794 -0.154
RESID 363 (G): N 110.410 110.410 109.111 1.299
RESID 363 (G): CA 47.890 47.890 47.474 0.416
RESID 363 (G): H 7.940 7.940 8.245 -0.305
RESID 364 (Y): HA 4.430 4.430 4.457 -0.027
RESID 364 (Y): C 177.600 177.600 177.645 -0.045
RESID 364 (Y): CA 59.970 59.970 59.329 0.641
RESID 364 (Y): CB 37.100 37.100 37.014 0.086
RESID 364 (Y): H 8.470 8.470 8.194 0.276
RESID 365 (L): N 124.000 124.000 120.253 3.747
RESID 365 (L): HA 3.920 3.920 3.896 0.024
RESID 365 (L): C 178.180 178.180 178.561 -0.381
RESID 365 (L): CA 57.050 57.050 56.824 0.226
RESID 365 (L): CB 41.930 41.930 41.170 0.759
RESID 365 (L): H 7.080 7.080 6.781 0.299
RESID 366 (A): N 123.150 123.150 122.331 0.819
RESID 366 (A): HA 3.790 3.790 3.981 -0.191
RESID 366 (A): C 179.610 179.610 179.655 -0.045
RESID 366 (A): CA 55.910 55.910 54.795 1.115
RESID 366 (A): CB 18.450 18.450 18.321 0.129
RESID 366 (A): H 7.880 7.880 7.629 0.251
RESID 367 (E): N 116.750 116.750 117.947 -1.197
RESID 367 (E): HA 4.010 4.010 3.953 0.057
RESID 367 (E): C 177.910 177.910 179.003 -1.093
RESID 367 (E): CA 59.420 59.420 59.576 -0.156
RESID 367 (E): CB 29.620 29.620 29.384 0.236
RESID 367 (E): H 8.100 8.100 8.628 -0.528
RESID 368 (S): N 115.480 115.480 115.396 0.084
RESID 368 (S): HA 4.060 4.060 4.256 -0.196
RESID 368 (S): C 176.360 176.360 176.344 0.016
RESID 368 (S): CA 61.610 61.610 61.569 0.041
RESID 368 (S): CB 63.080 63.080 62.867 0.213
RESID 368 (S): H 7.520 7.520 7.475 0.045
RESID 369 (I): N 121.710 121.710 121.938 -0.228
RESID 369 (I): HA 4.000 4.000 3.917 0.083
RESID 369 (I): C 178.000 178.000 177.887 0.113
RESID 369 (I): CA 65.470 65.470 64.879 0.591
RESID 369 (I): CB 38.030 38.030 37.480 0.550
RESID 369 (I): H 8.400 8.400 7.508 0.892
RESID 370 (N): N 117.810 117.810 118.681 -0.871
RESID 370 (N): HA 4.290 4.290 4.404 -0.114
RESID 370 (N): C 179.730 179.730 177.508 2.222
RESID 370 (N): CA 57.340 57.340 56.356 0.984
RESID 370 (N): CB 38.280 38.280 38.004 0.276
RESID 370 (N): H 8.270 8.270 8.260 0.010
RESID 371 (K): N 121.220 121.220 120.950 0.270
RESID 371 (K): HA 4.090 4.090 4.014 0.076
RESID 371 (K): C 179.250 179.250 178.441 0.809
RESID 371 (K): CA 59.650 59.650 59.439 0.211
RESID 371 (K): CB 31.730 31.730 32.415 -0.685
RESID 371 (K): H 7.960 7.960 7.920 0.040
RESID 372 (D): N 122.870 122.870 119.475 3.395
RESID 372 (D): HA 4.060 4.060 4.418 -0.358
RESID 372 (D): C 179.300 179.300 178.841 0.459
RESID 372 (D): CA 58.400 58.400 57.595 0.805
RESID 372 (D): CB 41.130 41.130 40.735 0.395
RESID 372 (D): H 7.920 7.920 7.713 0.207
RESID 373 (I): N 123.090 123.090 116.977 6.113
RESID 373 (I): HA 3.620 3.620 3.748 -0.128
RESID 373 (I): C 178.330 178.330 177.541 0.789
RESID 373 (I): CA 65.080 65.080 64.859 0.221
RESID 373 (I): CB 37.260 37.260 37.555 -0.295
RESID 373 (I): H 8.720 8.720 7.789 0.931
RESID 374 (E): N 120.550 120.550 121.377 -0.827
RESID 374 (E): HA 4.120 4.120 3.900 0.220
RESID 374 (E): C 179.740 179.740 178.868 0.872
RESID 374 (E): CA 59.570 59.570 60.043 -0.473
RESID 374 (E): CB 28.910 28.910 29.420 -0.510
RESID 374 (E): H 8.100 8.100 8.027 0.073
RESID 375 (E): N 122.040 122.040 119.727 2.313
RESID 375 (E): HA 4.140 4.140 3.944 0.196
RESID 375 (E): C 178.810 178.810 178.835 -0.025
RESID 375 (E): CA 59.830 59.830 59.667 0.163
RESID 375 (E): CB 29.220 29.220 29.560 -0.340
RESID 375 (E): H 8.060 8.060 7.910 0.150
RESID 376 (C): N 117.330 117.330 117.764 -0.434
RESID 376 (C): HA 3.960 3.960 4.132 -0.172
RESID 376 (C): C 176.540 176.540 176.840 -0.300
RESID 376 (C): CA 64.510 64.510 63.276 1.234
RESID 376 (C): CB 27.270 27.270 26.690 0.580
RESID 376 (C): H 8.130 8.130 7.900 0.230
RESID 377 (N): N 117.140 117.140 118.318 -1.178
RESID 377 (N): HA 4.290 4.290 4.401 -0.111
RESID 377 (N): C 176.980 176.980 177.137 -0.157
RESID 377 (N): CA 56.460 56.460 56.531 -0.071
RESID 377 (N): CB 38.440 38.440 38.486 -0.046
RESID 377 (N): H 8.430 8.430 7.982 0.448
RESID 378 (A): N 123.350 123.350 122.701 0.649
RESID 378 (A): HA 4.130 4.130 4.047 0.083
RESID 378 (A): C 180.510 180.510 179.730 0.780
RESID 378 (A): CA 55.120 55.120 55.105 0.015
RESID 378 (A): CB 17.960 17.960 18.309 -0.349
RESID 378 (A): H 8.130 8.130 7.824 0.306
RESID 379 (I): N 120.880 120.880 119.129 1.751
RESID 379 (I): HA 3.680 3.680 3.650 0.030
RESID 379 (I): C 178.260 178.260 178.314 -0.054
RESID 379 (I): CA 64.860 64.860 65.816 -0.956
RESID 379 (I): CB 38.080 38.080 38.008 0.072
RESID 379 (I): H 8.010 8.010 7.671 0.339
RESID 380 (I): N 119.970 119.970 120.024 -0.054
RESID 380 (I): HA 3.430 3.430 3.765 -0.335
RESID 380 (I): C 177.660 177.660 178.235 -0.575
RESID 380 (I): CA 65.490 65.490 65.796 -0.306
RESID 380 (I): CB 38.060 38.060 37.664 0.396
RESID 380 (I): H 8.060 8.060 7.711 0.349
RESID 381 (E): N 118.640 118.640 119.826 -1.186
RESID 381 (E): HA 3.970 3.970 3.957 0.013
RESID 381 (E): C 178.440 178.440 178.976 -0.536
RESID 381 (E): CA 59.260 59.260 59.881 -0.621
RESID 381 (E): CB 29.570 29.570 29.313 0.257
RESID 381 (E): H 8.140 8.140 8.014 0.126
RESID 382 (Q): N 117.770 117.770 118.943 -1.173
RESID 382 (Q): HA 4.040 4.040 4.023 0.017
RESID 382 (Q): C 177.550 177.550 178.698 -1.148
RESID 382 (Q): CA 58.170 58.170 58.716 -0.546
RESID 382 (Q): CB 28.770 28.770 28.682 0.088
RESID 382 (Q): H 7.710 7.710 7.758 -0.048
RESID 383 (F): N 118.750 118.750 119.430 -0.680
RESID 383 (F): HA 4.490 4.490 4.249 0.241
RESID 383 (F): C 176.570 176.570 177.943 -1.373
RESID 383 (F): CA 59.360 59.360 62.336 -2.976
RESID 383 (F): CB 38.760 38.760 38.812 -0.053
RESID 383 (F): H 7.880 7.880 7.895 -0.015
RESID 384 (I): N 118.200 118.200 120.325 -2.125
RESID 384 (I): HA 3.720 3.720 3.786 -0.066
RESID 384 (I): C 177.450 177.450 177.450 0.000
RESID 384 (I): CA 64.280 64.280 65.019 -0.739
RESID 384 (I): CB 37.870 37.870 37.883 -0.013
RESID 384 (I): H 7.950 7.950 7.812 0.138
RESID 385 (D): N 119.750 119.750 118.816 0.934
RESID 385 (D): HA 4.440 4.440 4.368 0.072
RESID 385 (D): C 177.620 177.620 177.911 -0.291
RESID 385 (D): CA 56.500 56.500 56.795 -0.295
RESID 385 (D): CB 40.860 40.860 40.852 0.008
RESID 385 (D): H 7.840 7.840 7.906 -0.066
RESID 386 (Y): N 118.370 118.370 119.591 -1.221
RESID 386 (Y): HA 4.430 4.430 4.301 0.129
RESID 386 (Y): C 176.320 176.320 176.050 0.270
RESID 386 (Y): CA 58.940 58.940 60.507 -1.567
RESID 386 (Y): CB 38.440 38.440 39.518 -1.078
RESID 386 (Y): H 7.760 7.760 7.901 -0.141
RESID 387 (L): N 119.730 119.730 119.218 0.512
RESID 387 (L): HA 4.230 4.230 4.491 -0.261
RESID 387 (L): C 175.900 175.900 175.793 0.107
RESID 387 (L): CA 55.090 55.090 53.861 1.229
RESID 387 (L): CB 42.670 42.670 43.276 -0.606
RESID 387 (L): H 7.660 7.660 7.816 -0.156
N HA C CA CB H
RESID 281 (T): ----- 0.400 ----- -3.612 1.127 -----
RESID 283 (P): ----- -0.249 ----- 0.139 -0.067 -----
RESID 284 (I): -3.139 -0.422 -0.517 1.718 -0.076 0.083
RESID 285 (I): 1.150 -0.032 -1.295 -0.478 0.221 0.255
RESID 286 (E): 0.352 -0.007 1.355 -0.315 0.020 0.526
RESID 287 (L): 1.909 -0.051 -1.075 0.177 0.147 0.363
RESID 288 (S): 2.492 0.149 -1.318 0.013 -0.431 0.122
RESID 289 (N): -1.971 -0.245 0.631 -0.097 -0.253 0.373
RESID 290 (T): 0.478 -0.172 -0.950 1.692 0.449 -0.050
RESID 291 (A): 0.100 -0.075 -0.559 0.194 -0.370 0.656
RESID 292 (D): -1.400 0.019 -0.453 0.009 -0.196 0.306
RESID 293 (K): -0.862 -0.279 1.086 -0.249 -0.242 0.196
RESID 294 (I): 2.681 -0.338 0.180 -0.418 0.412 0.496
RESID 295 (A): 1.159 -0.212 0.405 0.525 -0.451 0.714
RESID 296 (E): -0.906 -0.014 -1.136 -0.066 0.036 -0.105
RESID 297 (G): -1.711 ----- -0.167 0.439 ----- -0.130
RESID 298 (N): -1.047 -0.028 -1.474 0.076 -0.789 0.030
RESID 299 (L): -2.886 -0.090 -1.760 -1.375 -0.350 0.298
RESID 300 (E): -3.293 0.021 -0.086 -0.819 0.055 -0.615
RESID 301 (A): -0.295 -0.252 -1.599 0.345 -0.401 -0.434
RESID 302 (E): -3.351 -0.141 0.398 -0.769 -0.242 -0.495
RESID 303 (V): 4.700 0.006 ----- 0.697 0.277 0.823
RESID 304 (P): ----- -0.038 ----- 0.713 -0.569 -----
RESID 305 (H): -8.120 0.004 -1.023 0.669 0.634 -0.625
RESID 306 (Q): -3.101 -0.133 -0.141 0.305 1.859 -0.662
RESID 307 (N): -0.878 0.021 -0.090 -0.548 -0.485 0.250
RESID 308 (R): -1.608 -0.145 ----- 0.492 2.025 -0.291
RESID 309 (A): ----- 0.248 -0.448 -0.988 -0.352 -----
RESID 310 (D): -1.276 0.020 -0.370 -0.688 0.946 -0.241
RESID 311 (E): 0.766 -0.178 -0.974 0.601 -1.751 1.258
RESID 312 (I): -0.551 -0.310 -0.673 0.478 -0.884 -0.156
RESID 313 (G): -0.911 ----- 0.029 -0.271 ----- -0.399
RESID 314 (I): -0.585 -0.065 1.541 -0.234 -0.349 -0.250
RESID 315 (L): -0.146 0.068 0.376 -0.206 -0.020 0.071
RESID 316 (A): 1.956 -0.097 0.164 0.686 1.529 1.021
RESID 317 (K): -1.616 -0.034 0.620 0.779 ----- 0.407
RESID 318 (S): 3.477 0.146 0.666 0.970 0.039 0.052
RESID 319 (I): 0.961 -0.060 -0.680 -0.023 -0.888 0.569
RESID 320 (E): 2.301 0.645 -0.442 -1.023 -1.497 0.294
RESID 321 (R): 0.509 -0.122 0.903 1.018 -0.391 0.148
RESID 322 (L): 1.692 0.055 -0.670 0.698 0.186 -0.021
RESID 323 (R): 1.744 -0.241 -0.343 0.791 0.221 0.740
RESID 324 (R): -1.873 -0.160 0.347 0.169 -0.252 0.425
RESID 325 (S): 0.657 -0.043 -0.573 0.540 -0.031 0.366
RESID 326 (L): 1.635 0.058 -1.104 0.621 0.358 0.401
RESID 327 (K): 0.185 -0.056 -0.063 0.564 0.027 0.570
RESID 328 (Q): -0.394 0.019 -0.562 -0.082 -0.140 0.075
RESID 329 (L): -1.244 0.196 0.867 0.347 1.057 -0.331
RESID 330 (A): 1.252 0.143 1.059 0.211 0.319 0.424
RESID 331 (D): 2.305 0.056 0.739 -0.051 -0.652 0.807
RESID 332 (D): 1.338 0.126 0.480 0.086 -0.101 0.341
RESID 333 (R): 0.195 -0.025 -0.761 -1.010 -0.095 0.132
RESID 334 (T): -1.176 -0.071 0.061 -0.918 0.322 0.257
RESID 335 (L): 1.847 0.108 1.319 -0.078 0.300 0.064
RESID 336 (L): 1.146 0.139 0.890 -0.399 0.117 0.133
RESID 337 (M): -1.758 0.212 1.826 -1.397 -0.314 0.455
RESID 338 (A): 2.631 0.083 0.851 -0.006 -0.086 0.343
RESID 339 (G): 0.054 ----- -0.930 0.003 ----- 0.031
RESID 340 (V): -1.382 0.168 -1.151 -0.864 0.101 0.323
RESID 341 (S): -2.608 -0.092 -0.638 -1.050 0.272 -0.008
RESID 342 (H): -1.996 0.197 -0.077 -0.683 0.322 -0.079
RESID 343 (D): 0.167 -0.047 -0.581 -0.013 -0.679 0.548
RESID 344 (L): -1.956 0.209 -1.271 -0.578 1.758 0.311
RESID 345 (R): -3.974 0.055 0.622 -0.178 0.243 -0.420
RESID 346 (T): 0.316 -0.175 ----- 1.120 0.292 -0.149
RESID 347 (P): ----- -0.199 ----- 0.133 0.122 -----
RESID 348 (L): -4.049 0.032 -0.284 0.328 -0.250 -0.713
RESID 349 (T): 1.654 -0.059 -0.883 0.326 0.436 0.224
RESID 350 (R): -0.003 -0.110 1.456 2.117 1.421 -0.034
RESID 351 (I): 2.234 0.007 -0.952 0.316 0.154 0.110
RESID 352 (R): -0.316 -0.157 0.760 0.487 -0.171 -0.019
RESID 353 (L): 0.597 0.033 0.797 -0.499 -0.303 0.498
RESID 354 (A): 1.770 0.041 1.225 0.179 -0.503 0.001
RESID 355 (T): -2.496 -0.003 0.975 -0.564 0.417 -0.147
RESID 356 (E): 1.234 -0.144 -0.330 0.378 -0.359 -0.180
RESID 357 (M): -1.270 0.184 -0.825 -1.296 -0.849 0.100
RESID 358 (M): 0.292 -0.261 -0.102 1.417 0.768 -0.462
RESID 359 (S): 1.404 -0.319 0.637 1.671 0.405 1.444
RESID 360 (E): 2.907 ----- ----- 0.203 0.151 -0.191
RESID 361 (Q): ----- 0.049 -0.815 0.404 -0.443 -----
RESID 362 (D): 0.468 0.409 0.359 0.673 0.328 -0.154
RESID 363 (G): 1.299 ----- ----- 0.416 ----- -0.305
RESID 364 (Y): ----- -0.027 -0.045 0.641 0.086 0.276
RESID 365 (L): 3.747 0.024 -0.381 0.226 0.759 0.299
RESID 366 (A): 0.819 -0.191 -0.045 1.115 0.129 0.251
RESID 367 (E): -1.197 0.057 -1.093 -0.156 0.236 -0.528
RESID 368 (S): 0.084 -0.196 0.016 0.041 0.213 0.045
RESID 369 (I): -0.228 0.083 0.113 0.591 0.550 0.892
RESID 370 (N): -0.871 -0.114 2.222 0.984 0.276 0.010
RESID 371 (K): 0.270 0.076 0.809 0.211 -0.685 0.040
RESID 372 (D): 3.395 -0.358 0.459 0.805 0.395 0.207
RESID 373 (I): 6.113 -0.128 0.789 0.221 -0.295 0.931
RESID 374 (E): -0.827 0.220 0.872 -0.473 -0.510 0.073
RESID 375 (E): 2.313 0.196 -0.025 0.163 -0.340 0.150
RESID 376 (C): -0.434 -0.172 -0.300 1.234 0.580 0.230
RESID 377 (N): -1.178 -0.111 -0.157 -0.071 -0.046 0.448
RESID 378 (A): 0.649 0.083 0.780 0.015 -0.349 0.306
RESID 379 (I): 1.751 0.030 -0.054 -0.956 0.072 0.339
RESID 380 (I): -0.054 -0.335 -0.575 -0.306 0.396 0.349
RESID 381 (E): -1.186 0.013 -0.536 -0.621 0.257 0.126
RESID 382 (Q): -1.173 0.017 -1.148 -0.546 0.088 -0.048
RESID 383 (F): -0.680 0.241 -1.373 -2.976 -0.053 -0.015
RESID 384 (I): -2.125 -0.066 0.000 -0.739 -0.013 0.138
RESID 385 (D): 0.934 0.072 -0.291 -0.295 0.008 -0.066
RESID 386 (Y): -1.221 0.129 0.270 -1.567 -1.078 -0.141
RESID 387 (L): 0.512 -0.261 0.107 1.229 -0.606 -0.156
DATA CS_STAT_INFO N RMS: 2.035 ppm Count: 99 Average Difference: 0.007 +/- 2.045 ppm
DATA CS_STAT_INFO HA RMS: 0.207 ppm Count: 110 Average Difference: -0.007 +/- 0.208 ppm
DATA CS_STAT_INFO C RMS: 0.831 ppm Count: 97 Average Difference: 0.063 +/- 0.833 ppm
DATA CS_STAT_INFO CA RMS: 0.855 ppm Count: 107 Average Difference: -0.021 +/- 0.859 ppm
DATA CS_STAT_INFO CB RMS: 0.632 ppm Count: 102 Average Difference: -0.053 +/- 0.633 ppm
DATA CS_STAT_INFO HN RMS: 0.423 ppm Count: 100 Average Difference: -0.149 +/- 0.398 ppm
############################################################################
For conformer 9:
Atom Original Corrected SPARTA Difference
RESID 280 (I): HA 4.190 4.190 3.811 0.379
RESID 280 (I): CA 61.650 61.650 64.331 -2.681
RESID 280 (I): CB 38.520 38.520 37.614 0.906
RESID 281 (T): HA 4.340 4.340 3.955 0.385
RESID 281 (T): CA 62.680 62.680 66.349 -3.669
RESID 281 (T): CB 69.630 69.630 68.515 1.115
RESID 283 (P): HA 4.230 4.230 4.429 -0.199
RESID 283 (P): CA 65.940 65.940 65.697 0.243
RESID 283 (P): CB 30.730 30.730 30.751 -0.021
RESID 284 (I): N 115.670 115.670 119.036 -3.366
RESID 284 (I): HA 3.420 3.420 3.835 -0.415
RESID 284 (I): C 177.820 177.820 178.395 -0.575
RESID 284 (I): CA 65.540 65.540 63.828 1.712
RESID 284 (I): CB 36.810 36.810 36.903 -0.093
RESID 284 (I): H 7.300 7.300 7.081 0.219
RESID 285 (I): N 121.880 121.880 120.777 1.103
RESID 285 (I): HA 3.800 3.800 3.825 -0.025
RESID 285 (I): C 177.690 177.690 178.973 -1.283
RESID 285 (I): CA 62.880 62.880 63.355 -0.475
RESID 285 (I): CB 36.560 36.560 36.322 0.239
RESID 285 (I): H 7.880 7.880 8.137 -0.257
RESID 286 (E): N 120.580 120.580 119.679 0.901
RESID 286 (E): HA 4.080 4.080 4.068 0.012
RESID 286 (E): C 180.980 180.980 179.671 1.309
RESID 286 (E): CA 59.630 59.630 59.718 -0.087
RESID 286 (E): CB 29.550 29.550 29.565 -0.015
RESID 286 (E): H 8.450 8.450 8.106 0.344
RESID 287 (L): N 121.340 121.340 119.770 1.570
RESID 287 (L): HA 4.010 4.010 4.090 -0.080
RESID 287 (L): C 178.030 178.030 179.129 -1.099
RESID 287 (L): CA 58.310 58.310 58.062 0.249
RESID 287 (L): CB 42.050 42.050 41.926 0.124
RESID 287 (L): H 8.490 8.490 8.235 0.255
RESID 288 (S): N 117.590 117.590 115.306 2.284
RESID 288 (S): HA 4.190 4.190 4.031 0.159
RESID 288 (S): C 175.660 175.660 176.826 -1.166
RESID 288 (S): CA 61.670 61.670 61.619 0.051
RESID 288 (S): CB 62.490 62.490 62.926 -0.436
RESID 288 (S): H 8.330 8.330 8.299 0.031
RESID 289 (N): N 119.150 119.150 121.096 -1.946
RESID 289 (N): HA 4.450 4.450 4.574 -0.124
RESID 289 (N): C 178.480 178.480 177.858 0.622
RESID 289 (N): CA 55.870 55.870 56.148 -0.278
RESID 289 (N): CB 38.090 38.090 38.235 -0.145
RESID 289 (N): H 8.650 8.650 8.346 0.304
RESID 290 (T): N 117.650 117.650 117.261 0.389
RESID 290 (T): HA 3.830 3.830 3.995 -0.165
RESID 290 (T): C 175.030 175.030 175.990 -0.960
RESID 290 (T): CA 67.790 67.790 66.119 1.671
RESID 290 (T): CB 68.660 68.660 68.224 0.436
RESID 290 (T): H 8.040 8.040 7.967 0.073
RESID 291 (A): N 124.470 124.470 124.319 0.151
RESID 291 (A): HA 3.850 3.850 3.927 -0.077
RESID 291 (A): C 178.470 178.470 179.130 -0.660
RESID 291 (A): CA 55.430 55.430 55.205 0.225
RESID 291 (A): CB 17.820 17.820 18.182 -0.362
RESID 291 (A): H 8.530 8.530 7.934 0.596
RESID 292 (D): N 117.560 117.560 119.002 -1.442
RESID 292 (D): HA 4.360 4.360 4.343 0.017
RESID 292 (D): C 178.420 178.420 178.813 -0.393
RESID 292 (D): CA 57.430 57.430 57.662 -0.232
RESID 292 (D): CB 40.130 40.130 40.355 -0.225
RESID 292 (D): H 8.290 8.290 7.994 0.296
RESID 293 (K): N 119.100 119.100 119.947 -0.847
RESID 293 (K): HA 4.010 4.010 4.009 0.001
RESID 293 (K): C 180.170 180.170 179.074 1.096
RESID 293 (K): CA 59.020 59.020 59.547 -0.527
RESID 293 (K): CB 32.270 32.270 32.467 -0.196
RESID 293 (K): H 7.690 7.690 7.516 0.174
RESID 294 (I): N 122.510 122.510 119.796 2.714
RESID 294 (I): HA 3.690 3.690 3.977 -0.287
RESID 294 (I): C 178.920 178.920 178.695 0.225
RESID 294 (I): CA 64.400 64.400 64.863 -0.463
RESID 294 (I): CB 38.320 38.320 37.903 0.417
RESID 294 (I): H 8.220 8.220 7.738 0.482
RESID 295 (A): N 123.270 123.270 122.197 1.073
RESID 295 (A): HA 3.850 3.850 4.073 -0.223
RESID 295 (A): C 179.390 179.390 178.929 0.461
RESID 295 (A): CA 55.370 55.370 54.820 0.550
RESID 295 (A): CB 17.880 17.880 18.359 -0.479
RESID 295 (A): H 8.580 8.580 7.868 0.712
RESID 296 (E): N 115.530 115.530 116.417 -0.887
RESID 296 (E): HA 4.160 4.160 4.194 -0.034
RESID 296 (E): C 176.560 176.560 177.672 -1.112
RESID 296 (E): CA 56.400 56.400 56.356 0.044
RESID 296 (E): CB 29.830 29.830 29.845 -0.015
RESID 296 (E): H 7.680 7.680 7.772 -0.092
RESID 297 (G): N 105.910 105.910 108.130 -2.220
RESID 297 (G): C 174.160 174.160 174.203 -0.043
RESID 297 (G): CA 45.040 45.040 44.582 0.458
RESID 297 (G): H 7.820 7.820 7.930 -0.110
RESID 298 (N): N 120.260 120.260 120.921 -0.661
RESID 298 (N): HA 4.960 4.960 4.956 0.004
RESID 298 (N): C 174.560 174.560 175.913 -1.353
RESID 298 (N): CA 51.800 51.800 52.331 -0.531
RESID 298 (N): CB 36.750 36.750 38.130 -1.380
RESID 298 (N): H 8.070 8.070 8.080 -0.010
RESID 299 (L): N 119.750 119.750 122.436 -2.686
RESID 299 (L): HA 3.950 3.950 4.060 -0.110
RESID 299 (L): C 176.390 176.390 178.170 -1.780
RESID 299 (L): CA 56.250 56.250 57.221 -0.971
RESID 299 (L): CB 41.260 41.260 41.707 -0.447
RESID 299 (L): H 7.850 7.850 7.727 0.123
RESID 300 (E): N 114.210 114.210 118.174 -3.964
RESID 300 (E): HA 4.230 4.230 4.181 0.049
RESID 300 (E): C 176.050 176.050 176.339 -0.289
RESID 300 (E): CA 55.640 55.640 56.700 -1.060
RESID 300 (E): CB 29.410 29.410 29.481 -0.071
RESID 300 (E): H 7.840 7.840 8.431 -0.591
RESID 301 (A): N 124.010 124.010 124.321 -0.311
RESID 301 (A): HA 3.880 3.880 4.188 -0.308
RESID 301 (A): C 175.390 175.390 176.922 -1.532
RESID 301 (A): CA 52.890 52.890 52.396 0.494
RESID 301 (A): CB 18.570 18.570 18.912 -0.342
RESID 301 (A): H 6.770 6.770 7.345 -0.575
RESID 302 (E): N 120.120 120.120 123.156 -3.036
RESID 302 (E): HA 4.080 4.080 4.266 -0.186
RESID 302 (E): C 176.510 176.510 176.142 0.368
RESID 302 (E): CA 55.150 55.150 55.886 -0.736
RESID 302 (E): CB 30.160 30.160 30.475 -0.315
RESID 302 (E): H 7.880 7.880 8.396 -0.516
RESID 303 (V): N 129.020 129.020 125.119 3.901
RESID 303 (V): HA 4.230 4.230 4.171 0.059
RESID 303 (V): CA 60.440 60.440 59.748 0.692
RESID 303 (V): CB 31.760 31.760 31.223 0.537
RESID 303 (V): H 8.890 8.890 8.071 0.819
RESID 304 (P): HA 4.400 4.400 4.523 -0.123
RESID 304 (P): CA 62.790 62.790 62.189 0.601
RESID 304 (P): CB 32.120 32.120 32.625 -0.505
RESID 305 (H): N 103.640 103.640 112.707 -9.067
RESID 305 (H): HA 4.210 4.210 4.174 0.036
RESID 305 (H): C 175.590 175.590 176.476 -0.886
RESID 305 (H): CA 57.950 57.950 57.223 0.727
RESID 305 (H): CB 27.910 27.910 26.820 1.090
RESID 305 (H): H 7.780 7.780 8.334 -0.554
RESID 306 (Q): N 114.840 114.840 117.760 -2.920
RESID 306 (Q): HA 3.990 3.990 4.042 -0.052
RESID 306 (Q): C 176.290 176.290 176.606 -0.316
RESID 306 (Q): CA 58.680 58.680 59.223 -0.543
RESID 306 (Q): CB 30.630 30.630 28.884 1.746
RESID 306 (Q): H 8.010 8.010 8.709 -0.699
RESID 307 (N): N 113.230 113.230 113.913 -0.683
RESID 307 (N): HA 4.640 4.640 4.676 -0.036
RESID 307 (N): C 175.610 175.610 174.807 0.803
RESID 307 (N): CA 52.800 52.800 52.775 0.025
RESID 307 (N): CB 37.630 37.630 37.958 -0.328
RESID 307 (N): H 8.360 8.360 8.267 0.093
RESID 308 (R): N 119.580 119.580 121.422 -1.842
RESID 308 (R): HA 4.140 4.140 4.285 -0.145
RESID 308 (R): CA 56.950 56.950 56.756 0.194
RESID 308 (R): CB 33.030 33.030 30.951 2.079
RESID 308 (R): H 7.160 7.160 7.469 -0.309
RESID 309 (A): HA 4.530 4.530 4.246 0.284
RESID 309 (A): C 176.610 176.610 177.037 -0.427
RESID 309 (A): CA 51.650 51.650 52.780 -1.130
RESID 309 (A): CB 18.830 18.830 19.046 -0.216
RESID 310 (D): N 117.680 117.680 118.722 -1.042
RESID 310 (D): HA 4.660 4.660 4.692 -0.032
RESID 310 (D): C 176.740 176.740 176.977 -0.237
RESID 310 (D): CA 52.240 52.240 52.678 -0.438
RESID 310 (D): CB 41.580 41.580 40.747 0.833
RESID 310 (D): H 7.460 7.460 7.662 -0.202
RESID 311 (E): N 118.110 118.110 117.333 0.777
RESID 311 (E): HA 3.870 3.870 4.072 -0.202
RESID 311 (E): C 177.440 177.440 178.403 -0.963
RESID 311 (E): CA 60.460 60.460 59.786 0.674
RESID 311 (E): CB 27.660 27.660 29.401 -1.741
RESID 311 (E): H 9.910 9.910 8.652 1.258
RESID 312 (I): N 118.790 118.790 119.498 -0.708
RESID 312 (I): HA 3.570 3.570 3.886 -0.316
RESID 312 (I): C 177.460 177.460 178.144 -0.684
RESID 312 (I): CA 63.170 63.170 62.614 0.556
RESID 312 (I): CB 35.770 35.770 36.581 -0.811
RESID 312 (I): H 7.420 7.420 7.665 -0.245
RESID 313 (G): N 108.320 108.320 109.444 -1.124
RESID 313 (G): C 176.200 176.200 176.177 0.023
RESID 313 (G): CA 47.090 47.090 47.391 -0.301
RESID 313 (G): H 7.510 7.510 7.969 -0.459
RESID 314 (I): N 121.890 121.890 122.373 -0.483
RESID 314 (I): HA 3.630 3.630 3.700 -0.070
RESID 314 (I): C 179.070 179.070 177.575 1.495
RESID 314 (I): CA 64.750 64.750 64.881 -0.131
RESID 314 (I): CB 37.610 37.610 37.951 -0.341
RESID 314 (I): H 7.390 7.390 7.614 -0.224
RESID 315 (L): N 121.370 121.370 121.721 -0.351
RESID 315 (L): HA 4.120 4.120 4.057 0.063
RESID 315 (L): C 178.560 178.560 178.146 0.414
RESID 315 (L): CA 57.620 57.620 57.824 -0.204
RESID 315 (L): CB 41.490 41.490 41.497 -0.007
RESID 315 (L): H 7.770 7.770 7.837 -0.067
RESID 316 (A): N 123.480 123.480 121.555 1.925
RESID 316 (A): HA 3.840 3.840 3.939 -0.099
RESID 316 (A): C 179.700 179.700 179.565 0.135
RESID 316 (A): CA 56.180 56.180 55.478 0.702
RESID 316 (A): CB 19.870 19.870 18.329 1.541
RESID 316 (A): H 9.020 9.020 8.159 0.861
RESID 317 (K): N 116.890 116.890 118.439 -1.549
RESID 317 (K): HA 3.900 3.900 3.955 -0.055
RESID 317 (K): C 179.730 179.730 179.106 0.624
RESID 317 (K): CA 60.430 60.430 59.672 0.758
RESID 317 (K): H 8.320 8.320 8.082 0.238
RESID 318 (S): N 119.130 119.130 115.664 3.466
RESID 318 (S): HA 4.340 4.340 4.206 0.134
RESID 318 (S): C 177.430 177.430 176.704 0.726
RESID 318 (S): CA 62.630 62.630 61.801 0.829
RESID 318 (S): CB 63.050 63.050 62.909 0.141
RESID 318 (S): H 8.060 8.060 7.989 0.071
RESID 319 (I): N 124.020 124.020 122.835 1.185
RESID 319 (I): HA 3.640 3.640 3.668 -0.028
RESID 319 (I): C 177.190 177.190 177.926 -0.736
RESID 319 (I): CA 65.020 65.020 65.101 -0.081
RESID 319 (I): CB 36.790 36.790 37.646 -0.856
RESID 319 (I): H 8.250 8.250 7.613 0.637
RESID 320 (E): N 123.090 123.090 120.649 2.441
RESID 320 (E): HA 4.600 4.600 3.961 0.639
RESID 320 (E): C 178.190 178.190 178.658 -0.468
RESID 320 (E): CA 58.430 58.430 59.418 -0.988
RESID 320 (E): CB 27.700 27.700 29.216 -1.516
RESID 320 (E): H 8.390 8.390 8.045 0.345
RESID 321 (R): N 119.760 119.760 119.303 0.457
RESID 321 (R): HA 3.930 3.930 4.047 -0.117
RESID 321 (R): C 179.950 179.950 179.060 0.890
RESID 321 (R): CA 60.440 60.440 59.416 1.024
RESID 321 (R): CB 29.770 29.770 30.149 -0.379
RESID 321 (R): H 8.000 8.000 7.901 0.099
RESID 322 (L): N 121.360 121.360 119.356 2.004
RESID 322 (L): HA 4.020 4.020 4.029 -0.009
RESID 322 (L): C 178.040 178.040 178.704 -0.664
RESID 322 (L): CA 58.550 58.550 57.974 0.576
RESID 322 (L): CB 41.650 41.650 41.538 0.113
RESID 322 (L): H 7.870 7.870 7.897 -0.027
RESID 323 (R): N 121.390 121.390 119.495 1.895
RESID 323 (R): HA 3.690 3.690 3.941 -0.251
RESID 323 (R): C 178.120 178.120 178.492 -0.372
RESID 323 (R): CA 60.630 60.630 59.755 0.875
RESID 323 (R): CB 30.230 30.230 29.984 0.246
RESID 323 (R): H 8.730 8.730 7.910 0.820
RESID 324 (R): N 116.720 116.720 118.893 -2.173
RESID 324 (R): HA 3.840 3.840 3.981 -0.141
RESID 324 (R): C 179.060 179.060 178.695 0.365
RESID 324 (R): CA 59.930 59.930 59.922 0.008
RESID 324 (R): CB 29.830 29.830 30.005 -0.175
RESID 324 (R): H 8.550 8.550 8.120 0.430
RESID 325 (S): N 117.600 117.600 116.366 1.234
RESID 325 (S): HA 4.120 4.120 4.208 -0.088
RESID 325 (S): C 176.050 176.050 176.753 -0.703
RESID 325 (S): CA 62.630 62.630 62.396 0.234
RESID 325 (S): CB 62.950 62.950 62.950 -0.000
RESID 325 (S): H 8.170 8.170 7.799 0.371
RESID 326 (L): N 123.730 123.730 122.146 1.584
RESID 326 (L): HA 3.990 3.990 3.962 0.028
RESID 326 (L): C 177.380 177.380 178.477 -1.097
RESID 326 (L): CA 58.580 58.580 58.064 0.516
RESID 326 (L): CB 42.190 42.190 41.632 0.558
RESID 326 (L): H 8.190 8.190 7.879 0.311
RESID 327 (K): N 119.170 119.170 119.315 -0.145
RESID 327 (K): HA 3.860 3.860 3.872 -0.012
RESID 327 (K): C 179.050 179.050 178.947 0.103
RESID 327 (K): CA 59.700 59.700 59.709 -0.009
RESID 327 (K): CB 32.020 32.020 32.227 -0.207
RESID 327 (K): H 8.580 8.580 7.954 0.626
RESID 328 (Q): N 118.180 118.180 118.592 -0.412
RESID 328 (Q): HA 4.080 4.080 4.057 0.023
RESID 328 (Q): C 177.960 177.960 178.767 -0.807
RESID 328 (Q): CA 58.690 58.690 58.998 -0.308
RESID 328 (Q): CB 28.450 28.450 28.832 -0.382
RESID 328 (Q): H 8.080 8.080 7.901 0.179
RESID 329 (L): N 118.740 118.740 120.039 -1.299
RESID 329 (L): HA 4.150 4.150 4.220 -0.070
RESID 329 (L): C 179.580 179.580 178.998 0.582
RESID 329 (L): CA 58.080 58.080 57.761 0.319
RESID 329 (L): CB 42.620 42.620 41.805 0.815
RESID 329 (L): H 7.680 7.680 8.031 -0.351
RESID 330 (A): N 123.330 123.330 121.999 1.331
RESID 330 (A): HA 4.050 4.050 3.913 0.137
RESID 330 (A): C 180.530 180.530 179.456 1.074
RESID 330 (A): CA 55.630 55.630 55.436 0.194
RESID 330 (A): CB 18.320 18.320 18.007 0.313
RESID 330 (A): H 8.390 8.390 7.890 0.500
RESID 331 (D): N 121.350 121.350 118.745 2.605
RESID 331 (D): HA 4.420 4.420 4.330 0.090
RESID 331 (D): C 179.100 179.100 178.421 0.679
RESID 331 (D): CA 57.430 57.430 57.392 0.038
RESID 331 (D): CB 39.630 39.630 40.104 -0.474
RESID 331 (D): H 8.820 8.820 7.916 0.904
RESID 332 (D): N 121.570 121.570 120.322 1.248
RESID 332 (D): HA 4.490 4.490 4.337 0.153
RESID 332 (D): C 179.080 179.080 178.523 0.557
RESID 332 (D): CA 57.380 57.380 57.318 0.062
RESID 332 (D): CB 40.440 40.440 40.446 -0.006
RESID 332 (D): H 8.420 8.420 8.179 0.241
RESID 333 (R): N 120.250 120.250 120.075 0.175
RESID 333 (R): HA 3.940 3.940 3.982 -0.042
RESID 333 (R): C 177.770 177.770 178.628 -0.858
RESID 333 (R): CA 58.790 58.790 59.454 -0.664
RESID 333 (R): CB 30.300 30.300 30.316 -0.016
RESID 333 (R): H 7.900 7.900 7.685 0.215
RESID 334 (T): N 115.160 115.160 116.017 -0.857
RESID 334 (T): HA 3.960 3.960 4.083 -0.123
RESID 334 (T): C 176.690 176.690 176.724 -0.034
RESID 334 (T): CA 66.430 66.430 66.989 -0.559
RESID 334 (T): CB 68.720 68.720 68.572 0.148
RESID 334 (T): H 7.940 7.940 7.609 0.331
RESID 335 (L): N 123.040 123.040 121.651 1.389
RESID 335 (L): HA 4.070 4.070 3.962 0.108
RESID 335 (L): C 180.040 180.040 178.860 1.180
RESID 335 (L): CA 57.690 57.690 57.790 -0.100
RESID 335 (L): CB 41.810 41.810 41.603 0.207
RESID 335 (L): H 7.860 7.860 7.930 -0.070
RESID 336 (L): N 121.600 121.600 120.195 1.405
RESID 336 (L): HA 4.020 4.020 3.872 0.148
RESID 336 (L): C 179.360 179.360 178.443 0.917
RESID 336 (L): CA 57.900 57.900 58.269 -0.369
RESID 336 (L): CB 41.970 41.970 41.875 0.095
RESID 336 (L): H 8.180 8.180 7.891 0.289
RESID 337 (M): N 116.900 116.900 118.745 -1.845
RESID 337 (M): HA 4.110 4.110 3.856 0.254
RESID 337 (M): C 179.750 179.750 177.913 1.837
RESID 337 (M): CA 57.850 57.850 59.185 -1.335
RESID 337 (M): CB 32.200 32.200 32.466 -0.266
RESID 337 (M): H 8.160 8.160 7.615 0.545
RESID 338 (A): N 122.990 122.990 120.436 2.554
RESID 338 (A): HA 4.110 4.110 3.999 0.111
RESID 338 (A): C 180.420 180.420 179.538 0.882
RESID 338 (A): CA 55.270 55.270 55.303 -0.033
RESID 338 (A): CB 17.960 17.960 18.006 -0.046
RESID 338 (A): H 8.090 8.090 7.786 0.304
RESID 339 (G): N 106.980 106.980 106.837 0.143
RESID 339 (G): C 175.240 175.240 176.187 -0.947
RESID 339 (G): CA 47.190 47.190 47.210 -0.020
RESID 339 (G): H 8.070 8.070 7.928 0.142
RESID 340 (V): N 120.660 120.660 122.139 -1.479
RESID 340 (V): HA 3.780 3.780 3.645 0.135
RESID 340 (V): C 176.960 176.960 178.240 -1.280
RESID 340 (V): CA 65.620 65.620 66.091 -0.471
RESID 340 (V): CB 31.690 31.690 31.448 0.242
RESID 340 (V): H 8.100 8.100 7.784 0.316
RESID 341 (S): N 112.150 112.150 116.060 -3.910
RESID 341 (S): HA 4.000 4.000 4.029 -0.029
RESID 341 (S): C 175.860 175.860 176.720 -0.860
RESID 341 (S): CA 61.240 61.240 61.897 -0.657
RESID 341 (S): CB 63.260 63.260 63.122 0.138
RESID 341 (S): H 7.810 7.810 7.804 0.005
RESID 342 (H): N 118.910 118.910 121.004 -2.094
RESID 342 (H): HA 4.440 4.440 4.231 0.209
RESID 342 (H): C 177.780 177.780 177.954 -0.174
RESID 342 (H): CA 59.160 59.160 59.807 -0.647
RESID 342 (H): CB 30.400 30.400 29.929 0.471
RESID 342 (H): H 7.830 7.830 7.810 0.020
RESID 343 (D): N 120.590 120.590 120.080 0.510
RESID 343 (D): HA 4.440 4.440 4.349 0.091
RESID 343 (D): C 178.470 178.470 178.840 -0.370
RESID 343 (D): CA 57.500 57.500 57.199 0.301
RESID 343 (D): CB 39.880 39.880 40.477 -0.597
RESID 343 (D): H 8.580 8.580 7.954 0.626
RESID 344 (L): N 117.900 117.900 119.958 -2.058
RESID 344 (L): HA 4.190 4.190 3.983 0.207
RESID 344 (L): C 177.010 177.010 178.344 -1.334
RESID 344 (L): CA 56.810 56.810 57.316 -0.506
RESID 344 (L): CB 43.300 43.300 41.502 1.798
RESID 344 (L): H 8.300 8.300 7.985 0.315
RESID 345 (R): N 114.380 114.380 119.024 -4.644
RESID 345 (R): HA 3.930 3.930 3.936 -0.006
RESID 345 (R): C 178.840 178.840 178.219 0.621
RESID 345 (R): CA 59.420 59.420 59.764 -0.344
RESID 345 (R): CB 30.210 30.210 29.956 0.254
RESID 345 (R): H 7.280 7.280 7.747 -0.467
RESID 346 (T): N 115.370 115.370 115.157 0.213
RESID 346 (T): HA 4.060 4.060 4.120 -0.060
RESID 346 (T): CA 68.800 68.800 68.805 -0.005
RESID 346 (T): CB 66.590 66.590 66.430 0.161
RESID 346 (T): H 7.540 7.540 7.722 -0.182
RESID 347 (P): HA 4.090 4.090 4.257 -0.167
RESID 347 (P): CA 65.860 65.860 65.838 0.022
RESID 347 (P): CB 31.380 31.380 31.254 0.126
RESID 348 (L): N 114.830 114.830 118.791 -3.961
RESID 348 (L): HA 3.950 3.950 3.919 0.031
RESID 348 (L): C 179.120 179.120 179.416 -0.296
RESID 348 (L): CA 58.450 58.450 58.108 0.342
RESID 348 (L): CB 41.320 41.320 41.507 -0.187
RESID 348 (L): H 6.970 6.970 7.725 -0.755
RESID 349 (T): N 116.230 116.230 114.814 1.416
RESID 349 (T): HA 3.880 3.880 3.928 -0.048
RESID 349 (T): C 176.100 176.100 176.978 -0.878
RESID 349 (T): CA 66.760 66.760 66.780 -0.020
RESID 349 (T): CB 68.770 68.770 68.385 0.385
RESID 349 (T): H 8.090 8.090 7.958 0.132
RESID 350 (R): N 121.190 121.190 121.319 -0.129
RESID 350 (R): HA 3.970 3.970 4.030 -0.060
RESID 350 (R): C 180.130 180.130 178.773 1.357
RESID 350 (R): CA 61.030 61.030 59.617 1.413
RESID 350 (R): CB 31.080 31.080 29.998 1.082
RESID 350 (R): H 7.570 7.570 7.589 -0.019
RESID 351 (I): N 122.150 122.150 120.026 2.124
RESID 351 (I): HA 3.700 3.700 3.644 0.056
RESID 351 (I): C 177.070 177.070 177.730 -0.660
RESID 351 (I): CA 65.560 65.560 65.279 0.281
RESID 351 (I): CB 37.650 37.650 37.496 0.154
RESID 351 (I): H 8.060 8.060 7.936 0.124
RESID 352 (R): N 120.120 120.120 120.405 -0.285
RESID 352 (R): HA 3.930 3.930 4.045 -0.115
RESID 352 (R): C 179.580 179.580 179.069 0.511
RESID 352 (R): CA 59.340 59.340 59.398 -0.058
RESID 352 (R): CB 29.690 29.690 30.263 -0.573
RESID 352 (R): H 7.700 7.700 7.684 0.016
RESID 353 (L): N 119.970 119.970 119.251 0.719
RESID 353 (L): HA 4.000 4.000 3.980 0.020
RESID 353 (L): C 179.600 179.600 178.677 0.923
RESID 353 (L): CA 57.910 57.910 58.276 -0.366
RESID 353 (L): CB 41.430 41.430 41.764 -0.334
RESID 353 (L): H 8.260 8.260 7.775 0.485
RESID 354 (A): N 122.390 122.390 120.199 2.191
RESID 354 (A): HA 4.070 4.070 4.015 0.055
RESID 354 (A): C 180.620 180.620 179.329 1.291
RESID 354 (A): CA 55.270 55.270 55.077 0.193
RESID 354 (A): CB 18.030 18.030 18.426 -0.396
RESID 354 (A): H 7.850 7.850 7.856 -0.006
RESID 355 (T): N 107.540 107.540 110.423 -2.883
RESID 355 (T): HA 3.990 3.990 4.065 -0.075
RESID 355 (T): C 177.250 177.250 175.777 1.473
RESID 355 (T): CA 64.970 64.970 64.759 0.211
RESID 355 (T): CB 69.020 69.020 68.432 0.588
RESID 355 (T): H 7.930 7.930 8.098 -0.168
RESID 356 (E): N 120.380 120.380 118.607 1.773
RESID 356 (E): HA 4.090 4.090 4.241 -0.151
RESID 356 (E): C 177.280 177.280 177.449 -0.169
RESID 356 (E): CA 58.020 58.020 57.679 0.341
RESID 356 (E): CB 29.490 29.490 29.363 0.127
RESID 356 (E): H 7.380 7.380 7.639 -0.259
RESID 357 (M): N 115.510 115.510 116.829 -1.319
RESID 357 (M): HA 4.480 4.480 4.304 0.176
RESID 357 (M): C 176.140 176.140 176.906 -0.766
RESID 357 (M): CA 54.810 54.810 55.957 -1.147
RESID 357 (M): CB 32.660 32.660 33.450 -0.790
RESID 357 (M): H 7.480 7.480 7.345 0.135
RESID 358 (M): N 119.530 119.530 118.382 1.148
RESID 358 (M): HA 4.020 4.020 4.268 -0.248
RESID 358 (M): C 175.670 175.670 175.880 -0.210
RESID 358 (M): CA 57.430 57.430 56.076 1.354
RESID 358 (M): CB 33.860 33.860 33.130 0.730
RESID 358 (M): H 7.010 7.010 7.400 -0.390
RESID 359 (S): N 119.110 119.110 118.000 1.110
RESID 359 (S): HA 4.300 4.300 4.570 -0.270
RESID 359 (S): C 176.160 176.160 175.507 0.653
RESID 359 (S): CA 59.170 59.170 57.640 1.530
RESID 359 (S): CB 64.540 64.540 64.415 0.125
RESID 359 (S): H 9.630 9.630 8.108 1.522
RESID 360 (E): N 124.090 124.090 121.355 2.735
RESID 360 (E): CA 58.880 58.880 58.968 -0.088
RESID 360 (E): CB 29.560 29.560 29.391 0.169
RESID 360 (E): H 8.810 8.810 9.000 -0.190
RESID 361 (Q): HA 4.220 4.220 4.194 0.026
RESID 361 (Q): C 176.370 176.370 177.000 -0.630
RESID 361 (Q): CA 58.440 58.440 58.059 0.380
RESID 361 (Q): CB 28.290 28.290 28.807 -0.517
RESID 362 (D): N 118.700 118.700 118.002 0.698
RESID 362 (D): HA 5.070 5.070 4.498 0.572
RESID 362 (D): C 176.740 176.740 176.214 0.526
RESID 362 (D): CA 53.710 53.710 52.971 0.739
RESID 362 (D): CB 40.980 40.980 40.722 0.258
RESID 362 (D): H 7.640 7.640 7.589 0.051
RESID 363 (G): N 110.410 110.410 109.116 1.294
RESID 363 (G): CA 47.890 47.890 47.411 0.479
RESID 363 (G): H 7.940 7.940 7.960 -0.020
RESID 364 (Y): HA 4.430 4.430 4.390 0.040
RESID 364 (Y): C 177.600 177.600 177.466 0.134
RESID 364 (Y): CA 59.970 59.970 58.975 0.995
RESID 364 (Y): CB 37.100 37.100 37.117 -0.017
RESID 364 (Y): H 8.470 8.470 8.096 0.374
RESID 365 (L): N 124.000 124.000 119.665 4.335
RESID 365 (L): HA 3.920 3.920 4.020 -0.100
RESID 365 (L): C 178.180 178.180 178.608 -0.428
RESID 365 (L): CA 57.050 57.050 56.606 0.444
RESID 365 (L): CB 41.930 41.930 41.560 0.370
RESID 365 (L): H 7.080 7.080 7.078 0.002
RESID 366 (A): N 123.150 123.150 122.156 0.994
RESID 366 (A): HA 3.790 3.790 3.981 -0.191
RESID 366 (A): C 179.610 179.610 179.613 -0.003
RESID 366 (A): CA 55.910 55.910 54.755 1.155
RESID 366 (A): CB 18.450 18.450 18.249 0.201
RESID 366 (A): H 7.880 7.880 7.531 0.349
RESID 367 (E): N 116.750 116.750 118.483 -1.733
RESID 367 (E): HA 4.010 4.010 4.135 -0.125
RESID 367 (E): C 177.910 177.910 179.226 -1.316
RESID 367 (E): CA 59.420 59.420 59.482 -0.062
RESID 367 (E): CB 29.620 29.620 29.513 0.107
RESID 367 (E): H 8.100 8.100 8.085 0.015
RESID 368 (S): N 115.480 115.480 115.933 -0.453
RESID 368 (S): HA 4.060 4.060 4.210 -0.150
RESID 368 (S): C 176.360 176.360 176.731 -0.371
RESID 368 (S): CA 61.610 61.610 61.540 0.070
RESID 368 (S): CB 63.080 63.080 62.943 0.137
RESID 368 (S): H 7.520 7.520 7.568 -0.048
RESID 369 (I): N 121.710 121.710 122.021 -0.311
RESID 369 (I): HA 4.000 4.000 3.991 0.009
RESID 369 (I): C 178.000 178.000 177.808 0.192
RESID 369 (I): CA 65.470 65.470 64.847 0.623
RESID 369 (I): CB 38.030 38.030 37.652 0.378
RESID 369 (I): H 8.400 8.400 7.443 0.957
RESID 370 (N): N 117.810 117.810 118.707 -0.897
RESID 370 (N): HA 4.290 4.290 4.339 -0.049
RESID 370 (N): C 179.730 179.730 177.269 2.461
RESID 370 (N): CA 57.340 57.340 57.087 0.254
RESID 370 (N): CB 38.280 38.280 38.264 0.016
RESID 370 (N): H 8.270 8.270 8.075 0.195
RESID 371 (K): N 121.220 121.220 120.488 0.732
RESID 371 (K): HA 4.090 4.090 3.983 0.107
RESID 371 (K): C 179.250 179.250 178.167 1.083
RESID 371 (K): CA 59.650 59.650 59.383 0.267
RESID 371 (K): CB 31.730 31.730 32.337 -0.606
RESID 371 (K): H 7.960 7.960 7.839 0.121
RESID 372 (D): N 122.870 122.870 119.804 3.066
RESID 372 (D): HA 4.060 4.060 4.418 -0.358
RESID 372 (D): C 179.300 179.300 178.732 0.568
RESID 372 (D): CA 58.400 58.400 57.377 1.023
RESID 372 (D): CB 41.130 41.130 40.449 0.681
RESID 372 (D): H 7.920 7.920 7.727 0.193
RESID 373 (I): N 123.090 123.090 119.788 3.302
RESID 373 (I): HA 3.620 3.620 3.757 -0.137
RESID 373 (I): C 178.330 178.330 178.067 0.263
RESID 373 (I): CA 65.080 65.080 63.429 1.651
RESID 373 (I): CB 37.260 37.260 36.828 0.432
RESID 373 (I): H 8.720 8.720 7.806 0.914
RESID 374 (E): N 120.550 120.550 120.655 -0.105
RESID 374 (E): HA 4.120 4.120 3.898 0.222
RESID 374 (E): C 179.740 179.740 178.690 1.050
RESID 374 (E): CA 59.570 59.570 60.055 -0.485
RESID 374 (E): CB 28.910 28.910 29.401 -0.491
RESID 374 (E): H 8.100 8.100 7.975 0.125
RESID 375 (E): N 122.040 122.040 119.668 2.372
RESID 375 (E): HA 4.140 4.140 4.048 0.092
RESID 375 (E): C 178.810 178.810 178.910 -0.100
RESID 375 (E): CA 59.830 59.830 59.356 0.474
RESID 375 (E): CB 29.220 29.220 29.653 -0.433
RESID 375 (E): H 8.060 8.060 7.828 0.232
RESID 376 (C): N 117.330 117.330 117.512 -0.182
RESID 376 (C): HA 3.960 3.960 4.035 -0.075
RESID 376 (C): C 176.540 176.540 176.891 -0.351
RESID 376 (C): CA 64.510 64.510 64.607 -0.097
RESID 376 (C): CB 27.270 27.270 27.577 -0.307
RESID 376 (C): H 8.130 8.130 7.907 0.223
RESID 377 (N): N 117.140 117.140 118.047 -0.907
RESID 377 (N): HA 4.290 4.290 4.423 -0.133
RESID 377 (N): C 176.980 176.980 176.938 0.042
RESID 377 (N): CA 56.460 56.460 56.266 0.194
RESID 377 (N): CB 38.440 38.440 38.387 0.053
RESID 377 (N): H 8.430 8.430 8.021 0.409
RESID 378 (A): N 123.350 123.350 122.739 0.611
RESID 378 (A): HA 4.130 4.130 4.065 0.065
RESID 378 (A): C 180.510 180.510 179.688 0.822
RESID 378 (A): CA 55.120 55.120 55.012 0.108
RESID 378 (A): CB 17.960 17.960 18.595 -0.635
RESID 378 (A): H 8.130 8.130 7.760 0.370
RESID 379 (I): N 120.880 120.880 119.124 1.756
RESID 379 (I): HA 3.680 3.680 3.608 0.072
RESID 379 (I): C 178.260 178.260 178.118 0.142
RESID 379 (I): CA 64.860 64.860 65.780 -0.920
RESID 379 (I): CB 38.080 38.080 38.012 0.068
RESID 379 (I): H 8.010 8.010 7.684 0.326
RESID 380 (I): N 119.970 119.970 120.044 -0.074
RESID 380 (I): HA 3.430 3.430 3.759 -0.329
RESID 380 (I): C 177.660 177.660 178.043 -0.383
RESID 380 (I): CA 65.490 65.490 65.952 -0.462
RESID 380 (I): CB 38.060 38.060 37.604 0.456
RESID 380 (I): H 8.060 8.060 7.793 0.267
RESID 381 (E): N 118.640 118.640 120.216 -1.576
RESID 381 (E): HA 3.970 3.970 3.845 0.125
RESID 381 (E): C 178.440 178.440 178.859 -0.419
RESID 381 (E): CA 59.260 59.260 59.992 -0.733
RESID 381 (E): CB 29.570 29.570 29.622 -0.052
RESID 381 (E): H 8.140 8.140 8.095 0.045
RESID 382 (Q): N 117.770 117.770 118.482 -0.712
RESID 382 (Q): HA 4.040 4.040 4.008 0.032
RESID 382 (Q): C 177.550 177.550 178.776 -1.226
RESID 382 (Q): CA 58.170 58.170 58.785 -0.615
RESID 382 (Q): CB 28.770 28.770 28.596 0.174
RESID 382 (Q): H 7.710 7.710 7.793 -0.083
RESID 383 (F): N 118.750 118.750 119.364 -0.614
RESID 383 (F): HA 4.490 4.490 4.215 0.275
RESID 383 (F): C 176.570 176.570 178.029 -1.459
RESID 383 (F): CA 59.360 59.360 62.373 -3.013
RESID 383 (F): CB 38.760 38.760 38.807 -0.047
RESID 383 (F): H 7.880 7.880 7.831 0.049
RESID 384 (I): N 118.200 118.200 118.891 -0.691
RESID 384 (I): HA 3.720 3.720 3.835 -0.115
RESID 384 (I): C 177.450 177.450 177.176 0.274
RESID 384 (I): CA 64.280 64.280 64.761 -0.481
RESID 384 (I): CB 37.870 37.870 37.984 -0.114
RESID 384 (I): H 7.950 7.950 7.806 0.144
RESID 385 (D): N 119.750 119.750 118.411 1.339
RESID 385 (D): HA 4.440 4.440 4.381 0.059
RESID 385 (D): C 177.620 177.620 177.811 -0.191
RESID 385 (D): CA 56.500 56.500 56.792 -0.292
RESID 385 (D): CB 40.860 40.860 41.235 -0.375
RESID 385 (D): H 7.840 7.840 7.868 -0.028
RESID 386 (Y): N 118.370 118.370 118.465 -0.095
RESID 386 (Y): HA 4.430 4.430 4.283 0.147
RESID 386 (Y): C 176.320 176.320 176.409 -0.089
RESID 386 (Y): CA 58.940 58.940 60.754 -1.814
RESID 386 (Y): CB 38.440 38.440 39.304 -0.864
RESID 386 (Y): H 7.760 7.760 7.753 0.007
RESID 387 (L): N 119.730 119.730 119.300 0.430
RESID 387 (L): HA 4.230 4.230 4.468 -0.238
RESID 387 (L): C 175.900 175.900 176.208 -0.308
RESID 387 (L): CA 55.090 55.090 54.580 0.510
RESID 387 (L): CB 42.670 42.670 43.058 -0.388
RESID 387 (L): H 7.660 7.660 7.665 -0.005
N HA C CA CB H
RESID 281 (T): ----- 0.385 ----- -3.669 1.115 -----
RESID 283 (P): ----- -0.199 ----- 0.243 -0.021 -----
RESID 284 (I): -3.366 -0.415 -0.575 1.712 -0.093 0.219
RESID 285 (I): 1.103 -0.025 -1.283 -0.475 0.239 -0.257
RESID 286 (E): 0.901 0.012 1.309 -0.087 -0.015 0.344
RESID 287 (L): 1.570 -0.080 -1.099 0.249 0.124 0.255
RESID 288 (S): 2.284 0.159 -1.166 0.051 -0.436 0.031
RESID 289 (N): -1.946 -0.124 0.622 -0.278 -0.145 0.304
RESID 290 (T): 0.389 -0.165 -0.960 1.671 0.436 0.073
RESID 291 (A): 0.151 -0.077 -0.660 0.225 -0.362 0.596
RESID 292 (D): -1.442 0.017 -0.393 -0.232 -0.225 0.296
RESID 293 (K): -0.847 0.001 1.096 -0.527 -0.196 0.174
RESID 294 (I): 2.714 -0.287 0.225 -0.463 0.417 0.482
RESID 295 (A): 1.073 -0.223 0.461 0.550 -0.479 0.712
RESID 296 (E): -0.887 -0.034 -1.112 0.044 -0.015 -0.092
RESID 297 (G): -2.220 ----- -0.043 0.458 ----- -0.110
RESID 298 (N): -0.661 0.004 -1.353 -0.531 -1.380 -0.010
RESID 299 (L): -2.686 -0.110 -1.780 -0.971 -0.447 0.123
RESID 300 (E): -3.964 0.049 -0.289 -1.060 -0.071 -0.591
RESID 301 (A): -0.311 -0.308 -1.532 0.494 -0.342 -0.575
RESID 302 (E): -3.036 -0.186 0.368 -0.736 -0.315 -0.516
RESID 303 (V): 3.901 0.059 ----- 0.692 0.537 0.819
RESID 304 (P): ----- -0.123 ----- 0.601 -0.505 -----
RESID 305 (H): -9.067 0.036 -0.886 0.727 1.090 -0.554
RESID 306 (Q): -2.920 -0.052 -0.316 -0.543 1.746 -0.699
RESID 307 (N): -0.683 -0.036 0.803 0.025 -0.328 0.093
RESID 308 (R): -1.842 -0.145 ----- 0.194 2.079 -0.309
RESID 309 (A): ----- 0.284 -0.427 -1.130 -0.216 -----
RESID 310 (D): -1.042 -0.032 -0.237 -0.438 0.833 -0.202
RESID 311 (E): 0.777 -0.202 -0.963 0.674 -1.741 1.258
RESID 312 (I): -0.708 -0.316 -0.684 0.556 -0.811 -0.245
RESID 313 (G): -1.124 ----- 0.023 -0.301 ----- -0.459
RESID 314 (I): -0.483 -0.070 1.495 -0.131 -0.341 -0.224
RESID 315 (L): -0.351 0.063 0.414 -0.204 -0.007 -0.067
RESID 316 (A): 1.925 -0.099 0.135 0.702 1.541 0.861
RESID 317 (K): -1.549 -0.055 0.624 0.758 ----- 0.238
RESID 318 (S): 3.466 0.134 0.726 0.829 0.141 0.071
RESID 319 (I): 1.185 -0.028 -0.736 -0.081 -0.856 0.637
RESID 320 (E): 2.441 0.639 -0.468 -0.988 -1.516 0.345
RESID 321 (R): 0.457 -0.117 0.890 1.024 -0.379 0.099
RESID 322 (L): 2.004 -0.009 -0.664 0.576 0.113 -0.027
RESID 323 (R): 1.895 -0.251 -0.372 0.875 0.246 0.820
RESID 324 (R): -2.173 -0.141 0.365 0.008 -0.175 0.430
RESID 325 (S): 1.234 -0.088 -0.703 0.234 -0.000 0.371
RESID 326 (L): 1.584 0.028 -1.097 0.516 0.558 0.311
RESID 327 (K): -0.145 -0.012 0.103 -0.009 -0.207 0.626
RESID 328 (Q): -0.412 0.023 -0.807 -0.308 -0.382 0.179
RESID 329 (L): -1.299 -0.070 0.582 0.319 0.815 -0.351
RESID 330 (A): 1.331 0.137 1.074 0.194 0.313 0.500
RESID 331 (D): 2.605 0.090 0.679 0.038 -0.474 0.904
RESID 332 (D): 1.248 0.153 0.557 0.062 -0.006 0.241
RESID 333 (R): 0.175 -0.042 -0.858 -0.664 -0.016 0.215
RESID 334 (T): -0.857 -0.123 -0.034 -0.559 0.148 0.331
RESID 335 (L): 1.389 0.108 1.180 -0.100 0.207 -0.070
RESID 336 (L): 1.405 0.148 0.917 -0.369 0.095 0.289
RESID 337 (M): -1.845 0.254 1.837 -1.335 -0.266 0.545
RESID 338 (A): 2.554 0.111 0.882 -0.033 -0.046 0.304
RESID 339 (G): 0.143 ----- -0.947 -0.020 ----- 0.142
RESID 340 (V): -1.479 0.135 -1.280 -0.471 0.242 0.316
RESID 341 (S): -3.910 -0.029 -0.860 -0.657 0.138 0.005
RESID 342 (H): -2.094 0.209 -0.174 -0.647 0.471 0.020
RESID 343 (D): 0.510 0.091 -0.370 0.301 -0.597 0.626
RESID 344 (L): -2.058 0.207 -1.334 -0.506 1.798 0.315
RESID 345 (R): -4.644 -0.006 0.621 -0.344 0.254 -0.467
RESID 346 (T): 0.213 -0.060 ----- -0.005 0.161 -0.182
RESID 347 (P): ----- -0.167 ----- 0.022 0.126 -----
RESID 348 (L): -3.961 0.031 -0.296 0.342 -0.187 -0.755
RESID 349 (T): 1.416 -0.048 -0.878 -0.020 0.385 0.132
RESID 350 (R): -0.129 -0.060 1.357 1.413 1.082 -0.019
RESID 351 (I): 2.124 0.056 -0.660 0.281 0.154 0.124
RESID 352 (R): -0.285 -0.115 0.511 -0.058 -0.573 0.016
RESID 353 (L): 0.719 0.020 0.923 -0.366 -0.334 0.485
RESID 354 (A): 2.191 0.055 1.291 0.193 -0.396 -0.006
RESID 355 (T): -2.883 -0.075 1.473 0.211 0.588 -0.168
RESID 356 (E): 1.773 -0.151 -0.169 0.341 0.127 -0.259
RESID 357 (M): -1.319 0.176 -0.766 -1.147 -0.790 0.135
RESID 358 (M): 1.148 -0.248 -0.210 1.354 0.730 -0.390
RESID 359 (S): 1.110 -0.270 0.653 1.530 0.125 1.522
RESID 360 (E): 2.735 ----- ----- -0.088 0.169 -0.190
RESID 361 (Q): ----- 0.026 -0.630 0.380 -0.517 -----
RESID 362 (D): 0.698 0.572 0.526 0.739 0.258 0.051
RESID 363 (G): 1.294 ----- ----- 0.479 ----- -0.020
RESID 364 (Y): ----- 0.040 0.134 0.995 -0.017 0.374
RESID 365 (L): 4.335 -0.100 -0.428 0.444 0.370 0.002
RESID 366 (A): 0.994 -0.191 -0.003 1.155 0.201 0.349
RESID 367 (E): -1.733 -0.125 -1.316 -0.062 0.107 0.015
RESID 368 (S): -0.453 -0.150 -0.371 0.070 0.137 -0.048
RESID 369 (I): -0.311 0.009 0.192 0.623 0.378 0.957
RESID 370 (N): -0.897 -0.049 2.461 0.254 0.016 0.195
RESID 371 (K): 0.732 0.107 1.083 0.267 -0.606 0.121
RESID 372 (D): 3.066 -0.358 0.568 1.023 0.681 0.193
RESID 373 (I): 3.302 -0.137 0.263 1.651 0.432 0.914
RESID 374 (E): -0.105 0.222 1.050 -0.485 -0.491 0.125
RESID 375 (E): 2.372 0.092 -0.100 0.474 -0.433 0.232
RESID 376 (C): -0.182 -0.075 -0.351 -0.097 -0.307 0.223
RESID 377 (N): -0.907 -0.133 0.042 0.194 0.053 0.409
RESID 378 (A): 0.611 0.065 0.822 0.108 -0.635 0.370
RESID 379 (I): 1.756 0.072 0.142 -0.920 0.068 0.326
RESID 380 (I): -0.074 -0.329 -0.383 -0.462 0.456 0.267
RESID 381 (E): -1.576 0.125 -0.419 -0.733 -0.052 0.045
RESID 382 (Q): -0.712 0.032 -1.226 -0.615 0.174 -0.083
RESID 383 (F): -0.614 0.275 -1.459 -3.013 -0.047 0.049
RESID 384 (I): -0.691 -0.115 0.274 -0.481 -0.114 0.144
RESID 385 (D): 1.339 0.059 -0.191 -0.292 -0.375 -0.028
RESID 386 (Y): -0.095 0.147 -0.089 -1.814 -0.864 0.007
RESID 387 (L): 0.430 -0.238 -0.308 0.510 -0.388 -0.005
DATA CS_STAT_INFO N RMS: 2.056 ppm Count: 99 Average Difference: 0.022 +/- 2.066 ppm
DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 110 Average Difference: -0.014 +/- 0.208 ppm
DATA CS_STAT_INFO C RMS: 0.851 ppm Count: 97 Average Difference: 0.051 +/- 0.854 ppm
DATA CS_STAT_INFO CA RMS: 0.843 ppm Count: 107 Average Difference: 0.015 +/- 0.847 ppm
DATA CS_STAT_INFO CB RMS: 0.611 ppm Count: 102 Average Difference: -0.030 +/- 0.613 ppm
DATA CS_STAT_INFO HN RMS: 0.423 ppm Count: 100 Average Difference: -0.153 +/- 0.396 ppm
############################################################################
For conformer 10:
Atom Original Corrected SPARTA Difference
RESID 280 (I): HA 4.190 4.190 3.950 0.240
RESID 280 (I): CA 61.650 61.650 63.582 -1.932
RESID 280 (I): CB 38.520 38.520 37.706 0.814
RESID 281 (T): HA 4.340 4.340 3.938 0.402
RESID 281 (T): CA 62.680 62.680 66.221 -3.541
RESID 281 (T): CB 69.630 69.630 68.418 1.212
RESID 283 (P): HA 4.230 4.230 4.619 -0.389
RESID 283 (P): CA 65.940 65.940 65.814 0.126
RESID 283 (P): CB 30.730 30.730 30.884 -0.155
RESID 284 (I): N 115.670 115.670 117.970 -2.300
RESID 284 (I): HA 3.420 3.420 3.869 -0.449
RESID 284 (I): C 177.820 177.820 178.308 -0.488
RESID 284 (I): CA 65.540 65.540 63.948 1.592
RESID 284 (I): CB 36.810 36.810 36.732 0.078
RESID 284 (I): H 7.300 7.300 7.453 -0.153
RESID 285 (I): N 121.880 121.880 121.404 0.476
RESID 285 (I): HA 3.800 3.800 3.811 -0.011
RESID 285 (I): C 177.690 177.690 179.006 -1.316
RESID 285 (I): CA 62.880 62.880 63.170 -0.290
RESID 285 (I): CB 36.560 36.560 36.513 0.048
RESID 285 (I): H 7.880 7.880 7.804 0.076
RESID 286 (E): N 120.580 120.580 120.405 0.175
RESID 286 (E): HA 4.080 4.080 4.060 0.020
RESID 286 (E): C 180.980 180.980 179.645 1.335
RESID 286 (E): CA 59.630 59.630 59.764 -0.134
RESID 286 (E): CB 29.550 29.550 29.564 -0.014
RESID 286 (E): H 8.450 8.450 7.842 0.608
RESID 287 (L): N 121.340 121.340 119.768 1.572
RESID 287 (L): HA 4.010 4.010 4.053 -0.043
RESID 287 (L): C 178.030 178.030 178.956 -0.926
RESID 287 (L): CA 58.310 58.310 58.289 0.021
RESID 287 (L): CB 42.050 42.050 41.909 0.141
RESID 287 (L): H 8.490 8.490 8.259 0.231
RESID 288 (S): N 117.590 117.590 115.533 2.057
RESID 288 (S): HA 4.190 4.190 4.074 0.116
RESID 288 (S): C 175.660 175.660 176.896 -1.236
RESID 288 (S): CA 61.670 61.670 62.080 -0.410
RESID 288 (S): CB 62.490 62.490 62.646 -0.156
RESID 288 (S): H 8.330 8.330 8.264 0.066
RESID 289 (N): N 119.150 119.150 121.105 -1.955
RESID 289 (N): HA 4.450 4.450 4.568 -0.118
RESID 289 (N): C 178.480 178.480 177.983 0.497
RESID 289 (N): CA 55.870 55.870 56.246 -0.376
RESID 289 (N): CB 38.090 38.090 38.246 -0.156
RESID 289 (N): H 8.650 8.650 8.371 0.279
RESID 290 (T): N 117.650 117.650 117.016 0.634
RESID 290 (T): HA 3.830 3.830 3.970 -0.140
RESID 290 (T): C 175.030 175.030 176.042 -1.012
RESID 290 (T): CA 67.790 67.790 66.951 0.839
RESID 290 (T): CB 68.660 68.660 68.686 -0.026
RESID 290 (T): H 8.040 8.040 7.960 0.080
RESID 291 (A): N 124.470 124.470 124.555 -0.085
RESID 291 (A): HA 3.850 3.850 3.928 -0.078
RESID 291 (A): C 178.470 178.470 179.177 -0.707
RESID 291 (A): CA 55.430 55.430 55.254 0.176
RESID 291 (A): CB 17.820 17.820 18.218 -0.398
RESID 291 (A): H 8.530 8.530 8.003 0.527
RESID 292 (D): N 117.560 117.560 119.078 -1.518
RESID 292 (D): HA 4.360 4.360 4.336 0.024
RESID 292 (D): C 178.420 178.420 178.837 -0.417
RESID 292 (D): CA 57.430 57.430 57.642 -0.213
RESID 292 (D): CB 40.130 40.130 40.330 -0.200
RESID 292 (D): H 8.290 8.290 8.034 0.256
RESID 293 (K): N 119.100 119.100 120.018 -0.918
RESID 293 (K): HA 4.010 4.010 4.332 -0.322
RESID 293 (K): C 180.170 180.170 179.044 1.126
RESID 293 (K): CA 59.020 59.020 59.222 -0.202
RESID 293 (K): CB 32.270 32.270 32.533 -0.263
RESID 293 (K): H 7.690 7.690 7.529 0.161
RESID 294 (I): N 122.510 122.510 119.927 2.583
RESID 294 (I): HA 3.690 3.690 4.053 -0.363
RESID 294 (I): C 178.920 178.920 178.754 0.166
RESID 294 (I): CA 64.400 64.400 64.856 -0.456
RESID 294 (I): CB 38.320 38.320 37.917 0.403
RESID 294 (I): H 8.220 8.220 7.853 0.367
RESID 295 (A): N 123.270 123.270 122.074 1.196
RESID 295 (A): HA 3.850 3.850 4.064 -0.214
RESID 295 (A): C 179.390 179.390 179.000 0.390
RESID 295 (A): CA 55.370 55.370 54.849 0.521
RESID 295 (A): CB 17.880 17.880 18.334 -0.454
RESID 295 (A): H 8.580 8.580 7.852 0.728
RESID 296 (E): N 115.530 115.530 116.410 -0.880
RESID 296 (E): HA 4.160 4.160 4.171 -0.011
RESID 296 (E): C 176.560 176.560 177.695 -1.135
RESID 296 (E): CA 56.400 56.400 56.465 -0.065
RESID 296 (E): CB 29.830 29.830 29.768 0.062
RESID 296 (E): H 7.680 7.680 7.776 -0.096
RESID 297 (G): N 105.910 105.910 107.703 -1.793
RESID 297 (G): C 174.160 174.160 174.317 -0.157
RESID 297 (G): CA 45.040 45.040 44.603 0.437
RESID 297 (G): H 7.820 7.820 7.957 -0.137
RESID 298 (N): N 120.260 120.260 121.325 -1.065
RESID 298 (N): HA 4.960 4.960 4.968 -0.008
RESID 298 (N): C 174.560 174.560 175.947 -1.387
RESID 298 (N): CA 51.800 51.800 52.135 -0.335
RESID 298 (N): CB 36.750 36.750 37.708 -0.958
RESID 298 (N): H 8.070 8.070 8.095 -0.025
RESID 299 (L): N 119.750 119.750 122.608 -2.858
RESID 299 (L): HA 3.950 3.950 4.042 -0.092
RESID 299 (L): C 176.390 176.390 178.231 -1.841
RESID 299 (L): CA 56.250 56.250 57.660 -1.410
RESID 299 (L): CB 41.260 41.260 41.716 -0.456
RESID 299 (L): H 7.850 7.850 7.544 0.306
RESID 300 (E): N 114.210 114.210 117.340 -3.130
RESID 300 (E): HA 4.230 4.230 4.214 0.016
RESID 300 (E): C 176.050 176.050 176.113 -0.063
RESID 300 (E): CA 55.640 55.640 56.284 -0.644
RESID 300 (E): CB 29.410 29.410 29.285 0.125
RESID 300 (E): H 7.840 7.840 8.467 -0.627
RESID 301 (A): N 124.010 124.010 124.642 -0.632
RESID 301 (A): HA 3.880 3.880 4.134 -0.254
RESID 301 (A): C 175.390 175.390 176.971 -1.581
RESID 301 (A): CA 52.890 52.890 52.395 0.495
RESID 301 (A): CB 18.570 18.570 19.085 -0.515
RESID 301 (A): H 6.770 6.770 7.302 -0.532
RESID 302 (E): N 120.120 120.120 123.105 -2.985
RESID 302 (E): HA 4.080 4.080 4.248 -0.168
RESID 302 (E): C 176.510 176.510 176.146 0.364
RESID 302 (E): CA 55.150 55.150 55.982 -0.832
RESID 302 (E): CB 30.160 30.160 30.144 0.016
RESID 302 (E): H 7.880 7.880 8.382 -0.502
RESID 303 (V): N 129.020 129.020 124.535 4.485
RESID 303 (V): HA 4.230 4.230 4.259 -0.029
RESID 303 (V): CA 60.440 60.440 59.588 0.852
RESID 303 (V): CB 31.760 31.760 31.432 0.328
RESID 303 (V): H 8.890 8.890 8.211 0.679
RESID 304 (P): HA 4.400 4.400 4.557 -0.157
RESID 304 (P): CA 62.790 62.790 62.062 0.728
RESID 304 (P): CB 32.120 32.120 32.744 -0.624
RESID 305 (H): N 103.640 103.640 113.526 -9.886
RESID 305 (H): HA 4.210 4.210 4.212 -0.002
RESID 305 (H): C 175.590 175.590 176.711 -1.121
RESID 305 (H): CA 57.950 57.950 57.464 0.486
RESID 305 (H): CB 27.910 27.910 27.238 0.672
RESID 305 (H): H 7.780 7.780 8.357 -0.577
RESID 306 (Q): N 114.840 114.840 117.472 -2.632
RESID 306 (Q): HA 3.990 3.990 4.122 -0.132
RESID 306 (Q): C 176.290 176.290 176.490 -0.200
RESID 306 (Q): CA 58.680 58.680 58.440 0.240
RESID 306 (Q): CB 30.630 30.630 28.712 1.918
RESID 306 (Q): H 8.010 8.010 8.412 -0.402
RESID 307 (N): N 113.230 113.230 114.540 -1.310
RESID 307 (N): HA 4.640 4.640 4.709 -0.069
RESID 307 (N): C 175.610 175.610 175.543 0.067
RESID 307 (N): CA 52.800 52.800 53.593 -0.792
RESID 307 (N): CB 37.630 37.630 38.420 -0.790
RESID 307 (N): H 8.360 8.360 8.377 -0.017
RESID 308 (R): N 119.580 119.580 120.700 -1.120
RESID 308 (R): HA 4.140 4.140 4.278 -0.138
RESID 308 (R): CA 56.950 56.950 56.500 0.450
RESID 308 (R): CB 33.030 33.030 31.014 2.016
RESID 308 (R): H 7.160 7.160 7.391 -0.231
RESID 309 (A): HA 4.530 4.530 4.274 0.256
RESID 309 (A): C 176.610 176.610 177.023 -0.413
RESID 309 (A): CA 51.650 51.650 52.666 -1.016
RESID 309 (A): CB 18.830 18.830 19.164 -0.334
RESID 310 (D): N 117.680 117.680 118.750 -1.070
RESID 310 (D): HA 4.660 4.660 4.636 0.024
RESID 310 (D): C 176.740 176.740 177.073 -0.333
RESID 310 (D): CA 52.240 52.240 52.949 -0.709
RESID 310 (D): CB 41.580 41.580 40.665 0.915
RESID 310 (D): H 7.460 7.460 7.699 -0.239
RESID 311 (E): N 118.110 118.110 117.343 0.767
RESID 311 (E): HA 3.870 3.870 4.067 -0.197
RESID 311 (E): C 177.440 177.440 178.435 -0.995
RESID 311 (E): CA 60.460 60.460 59.789 0.671
RESID 311 (E): CB 27.660 27.660 29.380 -1.720
RESID 311 (E): H 9.910 9.910 8.673 1.237
RESID 312 (I): N 118.790 118.790 119.495 -0.705
RESID 312 (I): HA 3.570 3.570 3.870 -0.300
RESID 312 (I): C 177.460 177.460 178.150 -0.690
RESID 312 (I): CA 63.170 63.170 62.872 0.298
RESID 312 (I): CB 35.770 35.770 36.693 -0.923
RESID 312 (I): H 7.420 7.420 7.573 -0.153
RESID 313 (G): N 108.320 108.320 109.206 -0.886
RESID 313 (G): C 176.200 176.200 176.228 -0.028
RESID 313 (G): CA 47.090 47.090 47.386 -0.296
RESID 313 (G): H 7.510 7.510 7.940 -0.430
RESID 314 (I): N 121.890 121.890 122.488 -0.598
RESID 314 (I): HA 3.630 3.630 3.703 -0.073
RESID 314 (I): C 179.070 179.070 177.614 1.456
RESID 314 (I): CA 64.750 64.750 64.981 -0.231
RESID 314 (I): CB 37.610 37.610 37.984 -0.374
RESID 314 (I): H 7.390 7.390 7.725 -0.335
RESID 315 (L): N 121.370 121.370 121.549 -0.179
RESID 315 (L): HA 4.120 4.120 4.039 0.081
RESID 315 (L): C 178.560 178.560 178.153 0.407
RESID 315 (L): CA 57.620 57.620 57.919 -0.299
RESID 315 (L): CB 41.490 41.490 41.629 -0.139
RESID 315 (L): H 7.770 7.770 7.813 -0.043
RESID 316 (A): N 123.480 123.480 121.456 2.024
RESID 316 (A): HA 3.840 3.840 3.939 -0.099
RESID 316 (A): C 179.700 179.700 179.533 0.167
RESID 316 (A): CA 56.180 56.180 55.423 0.757
RESID 316 (A): CB 19.870 19.870 18.307 1.563
RESID 316 (A): H 9.020 9.020 8.026 0.994
RESID 317 (K): N 116.890 116.890 118.695 -1.805
RESID 317 (K): HA 3.900 3.900 4.021 -0.121
RESID 317 (K): C 179.730 179.730 179.151 0.579
RESID 317 (K): CA 60.430 60.430 59.410 1.020
RESID 317 (K): H 8.320 8.320 8.003 0.317
RESID 318 (S): N 119.130 119.130 115.566 3.564
RESID 318 (S): HA 4.340 4.340 4.191 0.149
RESID 318 (S): C 177.430 177.430 176.778 0.652
RESID 318 (S): CA 62.630 62.630 61.561 1.069
RESID 318 (S): CB 63.050 63.050 62.956 0.093
RESID 318 (S): H 8.060 8.060 7.953 0.107
RESID 319 (I): N 124.020 124.020 123.027 0.993
RESID 319 (I): HA 3.640 3.640 3.693 -0.053
RESID 319 (I): C 177.190 177.190 177.857 -0.667
RESID 319 (I): CA 65.020 65.020 65.049 -0.029
RESID 319 (I): CB 36.790 36.790 37.630 -0.840
RESID 319 (I): H 8.250 8.250 7.679 0.571
RESID 320 (E): N 123.090 123.090 120.740 2.350
RESID 320 (E): HA 4.600 4.600 3.955 0.645
RESID 320 (E): C 178.190 178.190 178.640 -0.450
RESID 320 (E): CA 58.430 58.430 59.508 -1.079
RESID 320 (E): CB 27.700 27.700 29.206 -1.506
RESID 320 (E): H 8.390 8.390 8.000 0.390
RESID 321 (R): N 119.760 119.760 119.298 0.462
RESID 321 (R): HA 3.930 3.930 4.048 -0.118
RESID 321 (R): C 179.950 179.950 179.051 0.899
RESID 321 (R): CA 60.440 60.440 59.447 0.993
RESID 321 (R): CB 29.770 29.770 30.166 -0.396
RESID 321 (R): H 8.000 8.000 7.890 0.110
RESID 322 (L): N 121.360 121.360 119.623 1.737
RESID 322 (L): HA 4.020 4.020 3.966 0.054
RESID 322 (L): C 178.040 178.040 178.747 -0.707
RESID 322 (L): CA 58.550 58.550 57.903 0.647
RESID 322 (L): CB 41.650 41.650 41.483 0.167
RESID 322 (L): H 7.870 7.870 7.910 -0.040
RESID 323 (R): N 121.390 121.390 119.371 2.019
RESID 323 (R): HA 3.690 3.690 3.921 -0.231
RESID 323 (R): C 178.120 178.120 178.336 -0.216
RESID 323 (R): CA 60.630 60.630 59.748 0.882
RESID 323 (R): CB 30.230 30.230 29.938 0.292
RESID 323 (R): H 8.730 8.730 8.038 0.692
RESID 324 (R): N 116.720 116.720 119.026 -2.306
RESID 324 (R): HA 3.840 3.840 3.995 -0.155
RESID 324 (R): C 179.060 179.060 178.437 0.623
RESID 324 (R): CA 59.930 59.930 59.847 0.083
RESID 324 (R): CB 29.830 29.830 30.111 -0.281
RESID 324 (R): H 8.550 8.550 8.110 0.440
RESID 325 (S): N 117.600 117.600 116.194 1.406
RESID 325 (S): HA 4.120 4.120 4.478 -0.358
RESID 325 (S): C 176.050 176.050 176.947 -0.897
RESID 325 (S): CA 62.630 62.630 62.546 0.084
RESID 325 (S): CB 62.950 62.950 63.103 -0.153
RESID 325 (S): H 8.170 8.170 7.845 0.325
RESID 326 (L): N 123.730 123.730 122.054 1.676
RESID 326 (L): HA 3.990 3.990 3.959 0.031
RESID 326 (L): C 177.380 177.380 178.451 -1.071
RESID 326 (L): CA 58.580 58.580 58.050 0.530
RESID 326 (L): CB 42.190 42.190 41.639 0.551
RESID 326 (L): H 8.190 8.190 7.980 0.210
RESID 327 (K): N 119.170 119.170 119.175 -0.005
RESID 327 (K): HA 3.860 3.860 3.864 -0.004
RESID 327 (K): C 179.050 179.050 178.861 0.189
RESID 327 (K): CA 59.700 59.700 59.740 -0.040
RESID 327 (K): CB 32.020 32.020 32.333 -0.312
RESID 327 (K): H 8.580 8.580 7.933 0.647
RESID 328 (Q): N 118.180 118.180 118.691 -0.511
RESID 328 (Q): HA 4.080 4.080 4.048 0.032
RESID 328 (Q): C 177.960 177.960 178.744 -0.784
RESID 328 (Q): CA 58.690 58.690 59.037 -0.347
RESID 328 (Q): CB 28.450 28.450 28.840 -0.390
RESID 328 (Q): H 8.080 8.080 7.951 0.129
RESID 329 (L): N 118.740 118.740 119.916 -1.176
RESID 329 (L): HA 4.150 4.150 3.939 0.211
RESID 329 (L): C 179.580 179.580 178.742 0.838
RESID 329 (L): CA 58.080 58.080 57.831 0.249
RESID 329 (L): CB 42.620 42.620 41.682 0.938
RESID 329 (L): H 7.680 7.680 7.963 -0.283
RESID 330 (A): N 123.330 123.330 122.101 1.229
RESID 330 (A): HA 4.050 4.050 3.917 0.133
RESID 330 (A): C 180.530 180.530 179.374 1.156
RESID 330 (A): CA 55.630 55.630 55.486 0.144
RESID 330 (A): CB 18.320 18.320 18.007 0.313
RESID 330 (A): H 8.390 8.390 8.055 0.335
RESID 331 (D): N 121.350 121.350 118.930 2.420
RESID 331 (D): HA 4.420 4.420 4.299 0.121
RESID 331 (D): C 179.100 179.100 178.631 0.469
RESID 331 (D): CA 57.430 57.430 57.304 0.126
RESID 331 (D): CB 39.630 39.630 40.213 -0.583
RESID 331 (D): H 8.820 8.820 8.051 0.769
RESID 332 (D): N 121.570 121.570 120.591 0.979
RESID 332 (D): HA 4.490 4.490 4.387 0.103
RESID 332 (D): C 179.080 179.080 178.450 0.630
RESID 332 (D): CA 57.380 57.380 57.285 0.095
RESID 332 (D): CB 40.440 40.440 40.603 -0.163
RESID 332 (D): H 8.420 8.420 8.136 0.284
RESID 333 (R): N 120.250 120.250 119.598 0.652
RESID 333 (R): HA 3.940 3.940 4.007 -0.067
RESID 333 (R): C 177.770 177.770 178.587 -0.817
RESID 333 (R): CA 58.790 58.790 59.502 -0.712
RESID 333 (R): CB 30.300 30.300 30.329 -0.029
RESID 333 (R): H 7.900 7.900 7.736 0.164
RESID 334 (T): N 115.160 115.160 114.933 0.227
RESID 334 (T): HA 3.960 3.960 4.140 -0.180
RESID 334 (T): C 176.690 176.690 176.581 0.109
RESID 334 (T): CA 66.430 66.430 66.076 0.354
RESID 334 (T): CB 68.720 68.720 68.740 -0.020
RESID 334 (T): H 7.940 7.940 7.627 0.313
RESID 335 (L): N 123.040 123.040 121.640 1.400
RESID 335 (L): HA 4.070 4.070 3.970 0.100
RESID 335 (L): C 180.040 180.040 178.935 1.105
RESID 335 (L): CA 57.690 57.690 57.755 -0.065
RESID 335 (L): CB 41.810 41.810 41.633 0.177
RESID 335 (L): H 7.860 7.860 7.817 0.043
RESID 336 (L): N 121.600 121.600 120.482 1.118
RESID 336 (L): HA 4.020 4.020 3.891 0.129
RESID 336 (L): C 179.360 179.360 178.463 0.897
RESID 336 (L): CA 57.900 57.900 58.268 -0.368
RESID 336 (L): CB 41.970 41.970 41.855 0.115
RESID 336 (L): H 8.180 8.180 8.043 0.137
RESID 337 (M): N 116.900 116.900 118.393 -1.493
RESID 337 (M): HA 4.110 4.110 3.901 0.209
RESID 337 (M): C 179.750 179.750 177.984 1.766
RESID 337 (M): CA 57.850 57.850 59.120 -1.270
RESID 337 (M): CB 32.200 32.200 32.445 -0.245
RESID 337 (M): H 8.160 8.160 7.699 0.461
RESID 338 (A): N 122.990 122.990 121.164 1.826
RESID 338 (A): HA 4.110 4.110 4.093 0.017
RESID 338 (A): C 180.420 180.420 179.658 0.762
RESID 338 (A): CA 55.270 55.270 55.160 0.110
RESID 338 (A): CB 17.960 17.960 18.224 -0.264
RESID 338 (A): H 8.090 8.090 7.769 0.321
RESID 339 (G): N 106.980 106.980 106.918 0.062
RESID 339 (G): C 175.240 175.240 176.303 -1.063
RESID 339 (G): CA 47.190 47.190 47.248 -0.058
RESID 339 (G): H 8.070 8.070 7.955 0.115
RESID 340 (V): N 120.660 120.660 122.388 -1.728
RESID 340 (V): HA 3.780 3.780 3.643 0.137
RESID 340 (V): C 176.960 176.960 178.020 -1.060
RESID 340 (V): CA 65.620 65.620 66.451 -0.830
RESID 340 (V): CB 31.690 31.690 31.235 0.455
RESID 340 (V): H 8.100 8.100 7.838 0.262
RESID 341 (S): N 112.150 112.150 115.942 -3.792
RESID 341 (S): HA 4.000 4.000 4.003 -0.003
RESID 341 (S): C 175.860 175.860 176.733 -0.873
RESID 341 (S): CA 61.240 61.240 61.611 -0.371
RESID 341 (S): CB 63.260 63.260 63.075 0.185
RESID 341 (S): H 7.810 7.810 8.046 -0.236
RESID 342 (H): N 118.910 118.910 121.986 -3.076
RESID 342 (H): HA 4.440 4.440 4.237 0.203
RESID 342 (H): C 177.780 177.780 178.043 -0.263
RESID 342 (H): CA 59.160 59.160 59.941 -0.781
RESID 342 (H): CB 30.400 30.400 29.954 0.446
RESID 342 (H): H 7.830 7.830 7.897 -0.067
RESID 343 (D): N 120.590 120.590 119.937 0.653
RESID 343 (D): HA 4.440 4.440 4.353 0.087
RESID 343 (D): C 178.470 178.470 178.828 -0.358
RESID 343 (D): CA 57.500 57.500 57.211 0.289
RESID 343 (D): CB 39.880 39.880 40.503 -0.623
RESID 343 (D): H 8.580 8.580 8.018 0.562
RESID 344 (L): N 117.900 117.900 119.787 -1.887
RESID 344 (L): HA 4.190 4.190 3.974 0.216
RESID 344 (L): C 177.010 177.010 178.421 -1.411
RESID 344 (L): CA 56.810 56.810 57.491 -0.681
RESID 344 (L): CB 43.300 43.300 41.545 1.755
RESID 344 (L): H 8.300 8.300 8.016 0.284
RESID 345 (R): N 114.380 114.380 117.680 -3.300
RESID 345 (R): HA 3.930 3.930 3.883 0.047
RESID 345 (R): C 178.840 178.840 178.543 0.297
RESID 345 (R): CA 59.420 59.420 59.867 -0.447
RESID 345 (R): CB 30.210 30.210 29.864 0.346
RESID 345 (R): H 7.280 7.280 7.749 -0.469
RESID 346 (T): N 115.370 115.370 115.311 0.059
RESID 346 (T): HA 4.060 4.060 4.201 -0.141
RESID 346 (T): CA 68.800 68.800 67.752 1.048
RESID 346 (T): CB 66.590 66.590 66.307 0.283
RESID 346 (T): H 7.540 7.540 7.565 -0.025
RESID 347 (P): HA 4.090 4.090 4.288 -0.198
RESID 347 (P): CA 65.860 65.860 65.740 0.120
RESID 347 (P): CB 31.380 31.380 31.257 0.123
RESID 348 (L): N 114.830 114.830 118.911 -4.081
RESID 348 (L): HA 3.950 3.950 3.909 0.041
RESID 348 (L): C 179.120 179.120 179.221 -0.101
RESID 348 (L): CA 58.450 58.450 58.192 0.258
RESID 348 (L): CB 41.320 41.320 41.585 -0.265
RESID 348 (L): H 6.970 6.970 7.705 -0.735
RESID 349 (T): N 116.230 116.230 115.025 1.205
RESID 349 (T): HA 3.880 3.880 3.900 -0.020
RESID 349 (T): C 176.100 176.100 176.864 -0.764
RESID 349 (T): CA 66.760 66.760 66.671 0.089
RESID 349 (T): CB 68.770 68.770 68.525 0.245
RESID 349 (T): H 8.090 8.090 7.934 0.156
RESID 350 (R): N 121.190 121.190 121.158 0.032
RESID 350 (R): HA 3.970 3.970 4.054 -0.084
RESID 350 (R): C 180.130 180.130 178.663 1.467
RESID 350 (R): CA 61.030 61.030 58.849 2.180
RESID 350 (R): CB 31.080 31.080 29.644 1.436
RESID 350 (R): H 7.570 7.570 7.757 -0.187
RESID 351 (I): N 122.150 122.150 120.031 2.119
RESID 351 (I): HA 3.700 3.700 3.675 0.025
RESID 351 (I): C 177.070 177.070 177.854 -0.784
RESID 351 (I): CA 65.560 65.560 65.237 0.323
RESID 351 (I): CB 37.650 37.650 37.439 0.211
RESID 351 (I): H 8.060 8.060 7.952 0.108
RESID 352 (R): N 120.120 120.120 120.614 -0.494
RESID 352 (R): HA 3.930 3.930 4.044 -0.114
RESID 352 (R): C 179.580 179.580 179.084 0.496
RESID 352 (R): CA 59.340 59.340 59.489 -0.149
RESID 352 (R): CB 29.690 29.690 30.257 -0.567
RESID 352 (R): H 7.700 7.700 7.650 0.050
RESID 353 (L): N 119.970 119.970 119.013 0.957
RESID 353 (L): HA 4.000 4.000 4.262 -0.262
RESID 353 (L): C 179.600 179.600 178.920 0.680
RESID 353 (L): CA 57.910 57.910 58.337 -0.427
RESID 353 (L): CB 41.430 41.430 41.941 -0.511
RESID 353 (L): H 8.260 8.260 7.861 0.399
RESID 354 (A): N 122.390 122.390 120.518 1.872
RESID 354 (A): HA 4.070 4.070 4.018 0.052
RESID 354 (A): C 180.620 180.620 179.700 0.920
RESID 354 (A): CA 55.270 55.270 55.012 0.258
RESID 354 (A): CB 18.030 18.030 18.456 -0.426
RESID 354 (A): H 7.850 7.850 7.821 0.029
RESID 355 (T): N 107.540 107.540 111.662 -4.122
RESID 355 (T): HA 3.990 3.990 3.956 0.034
RESID 355 (T): C 177.250 177.250 177.126 0.124
RESID 355 (T): CA 64.970 64.970 65.859 -0.888
RESID 355 (T): CB 69.020 69.020 68.614 0.406
RESID 355 (T): H 7.930 7.930 8.172 -0.242
RESID 356 (E): N 120.380 120.380 120.465 -0.085
RESID 356 (E): HA 4.090 4.090 4.141 -0.051
RESID 356 (E): C 177.280 177.280 177.533 -0.253
RESID 356 (E): CA 58.020 58.020 58.413 -0.393
RESID 356 (E): CB 29.490 29.490 29.231 0.259
RESID 356 (E): H 7.380 7.380 7.625 -0.245
RESID 357 (M): N 115.510 115.510 115.880 -0.370
RESID 357 (M): HA 4.480 4.480 4.324 0.156
RESID 357 (M): C 176.140 176.140 176.379 -0.239
RESID 357 (M): CA 54.810 54.810 55.750 -0.940
RESID 357 (M): CB 32.660 32.660 33.373 -0.713
RESID 357 (M): H 7.480 7.480 7.470 0.010
RESID 358 (M): N 119.530 119.530 119.452 0.078
RESID 358 (M): HA 4.020 4.020 4.330 -0.310
RESID 358 (M): C 175.670 175.670 176.254 -0.584
RESID 358 (M): CA 57.430 57.430 55.309 2.121
RESID 358 (M): CB 33.860 33.860 32.678 1.182
RESID 358 (M): H 7.010 7.010 7.353 -0.343
RESID 359 (S): N 119.110 119.110 119.206 -0.096
RESID 359 (S): HA 4.300 4.300 4.614 -0.314
RESID 359 (S): C 176.160 176.160 175.592 0.568
RESID 359 (S): CA 59.170 59.170 57.583 1.587
RESID 359 (S): CB 64.540 64.540 64.251 0.289
RESID 359 (S): H 9.630 9.630 8.188 1.442
RESID 360 (E): N 124.090 124.090 121.354 2.736
RESID 360 (E): CA 58.880 58.880 59.043 -0.163
RESID 360 (E): CB 29.560 29.560 29.427 0.133
RESID 360 (E): H 8.810 8.810 8.985 -0.175
RESID 361 (Q): HA 4.220 4.220 4.171 0.049
RESID 361 (Q): C 176.370 176.370 177.054 -0.684
RESID 361 (Q): CA 58.440 58.440 58.032 0.408
RESID 361 (Q): CB 28.290 28.290 28.772 -0.482
RESID 362 (D): N 118.700 118.700 117.809 0.891
RESID 362 (D): HA 5.070 5.070 4.485 0.585
RESID 362 (D): C 176.740 176.740 176.055 0.685
RESID 362 (D): CA 53.710 53.710 52.968 0.742
RESID 362 (D): CB 40.980 40.980 40.779 0.201
RESID 362 (D): H 7.640 7.640 7.634 0.006
RESID 363 (G): N 110.410 110.410 108.925 1.485
RESID 363 (G): CA 47.890 47.890 47.333 0.557
RESID 363 (G): H 7.940 7.940 7.952 -0.012
RESID 364 (Y): HA 4.430 4.430 4.168 0.262
RESID 364 (Y): C 177.600 177.600 177.621 -0.021
RESID 364 (Y): CA 59.970 59.970 59.716 0.254
RESID 364 (Y): CB 37.100 37.100 37.216 -0.116
RESID 364 (Y): H 8.470 8.470 8.050 0.420
RESID 365 (L): N 124.000 124.000 119.938 4.062
RESID 365 (L): HA 3.920 3.920 3.934 -0.014
RESID 365 (L): C 178.180 178.180 178.722 -0.542
RESID 365 (L): CA 57.050 57.050 56.893 0.157
RESID 365 (L): CB 41.930 41.930 41.226 0.704
RESID 365 (L): H 7.080 7.080 6.791 0.289
RESID 366 (A): N 123.150 123.150 121.474 1.676
RESID 366 (A): HA 3.790 3.790 3.950 -0.160
RESID 366 (A): C 179.610 179.610 179.744 -0.134
RESID 366 (A): CA 55.910 55.910 55.112 0.798
RESID 366 (A): CB 18.450 18.450 17.973 0.477
RESID 366 (A): H 7.880 7.880 7.422 0.458
RESID 367 (E): N 116.750 116.750 118.085 -1.335
RESID 367 (E): HA 4.010 4.010 4.152 -0.142
RESID 367 (E): C 177.910 177.910 179.200 -1.290
RESID 367 (E): CA 59.420 59.420 59.552 -0.132
RESID 367 (E): CB 29.620 29.620 29.276 0.344
RESID 367 (E): H 8.100 8.100 8.251 -0.151
RESID 368 (S): N 115.480 115.480 115.430 0.050
RESID 368 (S): HA 4.060 4.060 4.267 -0.207
RESID 368 (S): C 176.360 176.360 176.695 -0.335
RESID 368 (S): CA 61.610 61.610 61.279 0.331
RESID 368 (S): CB 63.080 63.080 62.778 0.302
RESID 368 (S): H 7.520 7.520 7.472 0.048
RESID 369 (I): N 121.710 121.710 121.598 0.112
RESID 369 (I): HA 4.000 4.000 3.921 0.079
RESID 369 (I): C 178.000 178.000 177.940 0.060
RESID 369 (I): CA 65.470 65.470 64.868 0.602
RESID 369 (I): CB 38.030 38.030 37.649 0.381
RESID 369 (I): H 8.400 8.400 7.431 0.969
RESID 370 (N): N 117.810 117.810 119.078 -1.268
RESID 370 (N): HA 4.290 4.290 4.366 -0.076
RESID 370 (N): C 179.730 179.730 177.502 2.228
RESID 370 (N): CA 57.340 57.340 57.172 0.168
RESID 370 (N): CB 38.280 38.280 38.369 -0.089
RESID 370 (N): H 8.270 8.270 7.984 0.286
RESID 371 (K): N 121.220 121.220 119.843 1.377
RESID 371 (K): HA 4.090 4.090 4.013 0.077
RESID 371 (K): C 179.250 179.250 178.683 0.567
RESID 371 (K): CA 59.650 59.650 59.582 0.068
RESID 371 (K): CB 31.730 31.730 32.318 -0.588
RESID 371 (K): H 7.960 7.960 7.817 0.143
RESID 372 (D): N 122.870 122.870 120.354 2.516
RESID 372 (D): HA 4.060 4.060 4.424 -0.364
RESID 372 (D): C 179.300 179.300 178.705 0.595
RESID 372 (D): CA 58.400 58.400 57.331 1.069
RESID 372 (D): CB 41.130 41.130 40.474 0.656
RESID 372 (D): H 7.920 7.920 7.831 0.089
RESID 373 (I): N 123.090 123.090 120.252 2.838
RESID 373 (I): HA 3.620 3.620 3.619 0.001
RESID 373 (I): C 178.330 178.330 177.905 0.425
RESID 373 (I): CA 65.080 65.080 65.378 -0.298
RESID 373 (I): CB 37.260 37.260 37.825 -0.565
RESID 373 (I): H 8.720 8.720 7.846 0.874
RESID 374 (E): N 120.550 120.550 119.672 0.878
RESID 374 (E): HA 4.120 4.120 3.902 0.218
RESID 374 (E): C 179.740 179.740 179.008 0.732
RESID 374 (E): CA 59.570 59.570 59.822 -0.252
RESID 374 (E): CB 28.910 28.910 29.317 -0.407
RESID 374 (E): H 8.100 8.100 7.920 0.180
RESID 375 (E): N 122.040 122.040 119.982 2.058
RESID 375 (E): HA 4.140 4.140 4.102 0.038
RESID 375 (E): C 178.810 178.810 178.804 0.006
RESID 375 (E): CA 59.830 59.830 59.264 0.566
RESID 375 (E): CB 29.220 29.220 29.320 -0.100
RESID 375 (E): H 8.060 8.060 7.877 0.183
RESID 376 (C): N 117.330 117.330 117.705 -0.375
RESID 376 (C): HA 3.960 3.960 4.006 -0.046
RESID 376 (C): C 176.540 176.540 176.894 -0.354
RESID 376 (C): CA 64.510 64.510 64.696 -0.186
RESID 376 (C): CB 27.270 27.270 27.567 -0.297
RESID 376 (C): H 8.130 8.130 7.882 0.248
RESID 377 (N): N 117.140 117.140 117.981 -0.841
RESID 377 (N): HA 4.290 4.290 4.406 -0.116
RESID 377 (N): C 176.980 176.980 176.869 0.111
RESID 377 (N): CA 56.460 56.460 56.458 0.002
RESID 377 (N): CB 38.440 38.440 38.452 -0.012
RESID 377 (N): H 8.430 8.430 7.935 0.495
RESID 378 (A): N 123.350 123.350 122.883 0.467
RESID 378 (A): HA 4.130 4.130 4.056 0.074
RESID 378 (A): C 180.510 180.510 179.631 0.879
RESID 378 (A): CA 55.120 55.120 55.020 0.100
RESID 378 (A): CB 17.960 17.960 18.617 -0.657
RESID 378 (A): H 8.130 8.130 7.754 0.376
RESID 379 (I): N 120.880 120.880 119.088 1.792
RESID 379 (I): HA 3.680 3.680 3.641 0.039
RESID 379 (I): C 178.260 178.260 178.368 -0.108
RESID 379 (I): CA 64.860 64.860 65.757 -0.896
RESID 379 (I): CB 38.080 38.080 37.998 0.082
RESID 379 (I): H 8.010 8.010 7.663 0.347
RESID 380 (I): N 119.970 119.970 119.752 0.218
RESID 380 (I): HA 3.430 3.430 3.710 -0.280
RESID 380 (I): C 177.660 177.660 177.958 -0.298
RESID 380 (I): CA 65.490 65.490 65.977 -0.487
RESID 380 (I): CB 38.060 38.060 37.634 0.426
RESID 380 (I): H 8.060 8.060 7.722 0.338
RESID 381 (E): N 118.640 118.640 119.624 -0.984
RESID 381 (E): HA 3.970 3.970 3.898 0.072
RESID 381 (E): C 178.440 178.440 178.780 -0.340
RESID 381 (E): CA 59.260 59.260 59.797 -0.537
RESID 381 (E): CB 29.570 29.570 29.408 0.162
RESID 381 (E): H 8.140 8.140 7.926 0.214
RESID 382 (Q): N 117.770 117.770 119.390 -1.620
RESID 382 (Q): HA 4.040 4.040 4.010 0.030
RESID 382 (Q): C 177.550 177.550 178.364 -0.814
RESID 382 (Q): CA 58.170 58.170 58.940 -0.770
RESID 382 (Q): CB 28.770 28.770 28.520 0.250
RESID 382 (Q): H 7.710 7.710 7.835 -0.125
RESID 383 (F): N 118.750 118.750 118.663 0.087
RESID 383 (F): HA 4.490 4.490 4.234 0.256
RESID 383 (F): C 176.570 176.570 178.205 -1.635
RESID 383 (F): CA 59.360 59.360 62.353 -2.994
RESID 383 (F): CB 38.760 38.760 38.832 -0.072
RESID 383 (F): H 7.880 7.880 7.793 0.087
RESID 384 (I): N 118.200 118.200 120.747 -2.547
RESID 384 (I): HA 3.720 3.720 3.739 -0.019
RESID 384 (I): C 177.450 177.450 178.379 -0.929
RESID 384 (I): CA 64.280 64.280 65.129 -0.849
RESID 384 (I): CB 37.870 37.870 37.774 0.096
RESID 384 (I): H 7.950 7.950 7.906 0.044
RESID 385 (D): N 119.750 119.750 120.162 -0.412
RESID 385 (D): HA 4.440 4.440 4.392 0.048
RESID 385 (D): C 177.620 177.620 178.199 -0.579
RESID 385 (D): CA 56.500 56.500 57.450 -0.950
RESID 385 (D): CB 40.860 40.860 40.591 0.269
RESID 385 (D): H 7.840 7.840 7.892 -0.052
RESID 386 (Y): N 118.370 118.370 119.110 -0.740
RESID 386 (Y): HA 4.430 4.430 4.261 0.169
RESID 386 (Y): C 176.320 176.320 177.000 -0.680
RESID 386 (Y): CA 58.940 58.940 60.951 -2.011
RESID 386 (Y): CB 38.440 38.440 39.061 -0.621
RESID 386 (Y): H 7.760 7.760 7.798 -0.038
RESID 387 (L): N 119.730 119.730 118.526 1.204
RESID 387 (L): HA 4.230 4.230 4.212 0.018
RESID 387 (L): C 175.900 175.900 178.188 -2.288
RESID 387 (L): CA 55.090 55.090 56.404 -1.315
RESID 387 (L): CB 42.670 42.670 42.686 -0.016
RESID 387 (L): H 7.660 7.660 7.945 -0.285
N HA C CA CB H
RESID 281 (T): ----- 0.402 ----- -3.541 1.212 -----
RESID 283 (P): ----- -0.389 ----- 0.126 -0.155 -----
RESID 284 (I): -2.300 -0.449 -0.488 1.592 0.078 -0.153
RESID 285 (I): 0.476 -0.011 -1.316 -0.290 0.048 0.076
RESID 286 (E): 0.175 0.020 1.335 -0.134 -0.014 0.608
RESID 287 (L): 1.572 -0.043 -0.926 0.021 0.141 0.231
RESID 288 (S): 2.057 0.116 -1.236 -0.410 -0.156 0.066
RESID 289 (N): -1.955 -0.118 0.497 -0.376 -0.156 0.279
RESID 290 (T): 0.634 -0.140 -1.012 0.839 -0.026 0.080
RESID 291 (A): -0.085 -0.078 -0.707 0.176 -0.398 0.527
RESID 292 (D): -1.518 0.024 -0.417 -0.213 -0.200 0.256
RESID 293 (K): -0.918 -0.322 1.126 -0.202 -0.263 0.161
RESID 294 (I): 2.583 -0.363 0.166 -0.456 0.403 0.367
RESID 295 (A): 1.196 -0.214 0.390 0.521 -0.454 0.728
RESID 296 (E): -0.880 -0.011 -1.135 -0.065 0.062 -0.096
RESID 297 (G): -1.793 ----- -0.157 0.437 ----- -0.137
RESID 298 (N): -1.065 -0.008 -1.387 -0.335 -0.958 -0.025
RESID 299 (L): -2.858 -0.092 -1.841 -1.410 -0.456 0.306
RESID 300 (E): -3.130 0.016 -0.063 -0.644 0.125 -0.627
RESID 301 (A): -0.632 -0.254 -1.581 0.495 -0.515 -0.532
RESID 302 (E): -2.985 -0.168 0.364 -0.832 0.016 -0.502
RESID 303 (V): 4.485 -0.029 ----- 0.852 0.328 0.679
RESID 304 (P): ----- -0.157 ----- 0.728 -0.624 -----
RESID 305 (H): -9.886 -0.002 -1.121 0.486 0.672 -0.577
RESID 306 (Q): -2.632 -0.132 -0.200 0.240 1.918 -0.402
RESID 307 (N): -1.310 -0.069 0.067 -0.792 -0.790 -0.017
RESID 308 (R): -1.120 -0.138 ----- 0.450 2.016 -0.231
RESID 309 (A): ----- 0.256 -0.413 -1.016 -0.334 -----
RESID 310 (D): -1.070 0.024 -0.333 -0.709 0.915 -0.239
RESID 311 (E): 0.767 -0.197 -0.995 0.671 -1.720 1.237
RESID 312 (I): -0.705 -0.300 -0.690 0.298 -0.923 -0.153
RESID 313 (G): -0.886 ----- -0.028 -0.296 ----- -0.430
RESID 314 (I): -0.598 -0.073 1.456 -0.231 -0.374 -0.335
RESID 315 (L): -0.179 0.081 0.407 -0.299 -0.139 -0.043
RESID 316 (A): 2.024 -0.099 0.167 0.757 1.563 0.994
RESID 317 (K): -1.805 -0.121 0.579 1.020 ----- 0.317
RESID 318 (S): 3.564 0.149 0.652 1.069 0.093 0.107
RESID 319 (I): 0.993 -0.053 -0.667 -0.029 -0.840 0.571
RESID 320 (E): 2.350 0.645 -0.450 -1.079 -1.506 0.390
RESID 321 (R): 0.462 -0.118 0.899 0.993 -0.396 0.110
RESID 322 (L): 1.737 0.054 -0.707 0.647 0.167 -0.040
RESID 323 (R): 2.019 -0.231 -0.216 0.882 0.292 0.692
RESID 324 (R): -2.306 -0.155 0.623 0.083 -0.281 0.440
RESID 325 (S): 1.406 -0.358 -0.897 0.084 -0.153 0.325
RESID 326 (L): 1.676 0.031 -1.071 0.530 0.551 0.210
RESID 327 (K): -0.005 -0.004 0.189 -0.040 -0.312 0.647
RESID 328 (Q): -0.511 0.032 -0.784 -0.347 -0.390 0.129
RESID 329 (L): -1.176 0.211 0.838 0.249 0.938 -0.283
RESID 330 (A): 1.229 0.133 1.156 0.144 0.313 0.335
RESID 331 (D): 2.420 0.121 0.469 0.126 -0.583 0.769
RESID 332 (D): 0.979 0.103 0.630 0.095 -0.163 0.284
RESID 333 (R): 0.652 -0.067 -0.817 -0.712 -0.029 0.164
RESID 334 (T): 0.227 -0.180 0.109 0.354 -0.020 0.313
RESID 335 (L): 1.400 0.100 1.105 -0.065 0.177 0.043
RESID 336 (L): 1.118 0.129 0.897 -0.368 0.115 0.137
RESID 337 (M): -1.493 0.209 1.766 -1.270 -0.245 0.461
RESID 338 (A): 1.826 0.017 0.762 0.110 -0.264 0.321
RESID 339 (G): 0.062 ----- -1.063 -0.058 ----- 0.115
RESID 340 (V): -1.728 0.137 -1.060 -0.830 0.455 0.262
RESID 341 (S): -3.792 -0.003 -0.873 -0.371 0.185 -0.236
RESID 342 (H): -3.076 0.203 -0.263 -0.781 0.446 -0.067
RESID 343 (D): 0.653 0.087 -0.358 0.289 -0.623 0.562
RESID 344 (L): -1.887 0.216 -1.411 -0.681 1.755 0.284
RESID 345 (R): -3.300 0.047 0.297 -0.447 0.346 -0.469
RESID 346 (T): 0.059 -0.141 ----- 1.048 0.283 -0.025
RESID 347 (P): ----- -0.198 ----- 0.120 0.123 -----
RESID 348 (L): -4.081 0.041 -0.101 0.258 -0.265 -0.735
RESID 349 (T): 1.205 -0.020 -0.764 0.089 0.245 0.156
RESID 350 (R): 0.032 -0.084 1.467 2.180 1.436 -0.187
RESID 351 (I): 2.119 0.025 -0.784 0.323 0.211 0.108
RESID 352 (R): -0.494 -0.114 0.496 -0.149 -0.567 0.050
RESID 353 (L): 0.957 -0.262 0.680 -0.427 -0.511 0.399
RESID 354 (A): 1.872 0.052 0.920 0.258 -0.426 0.029
RESID 355 (T): -4.122 0.034 0.124 -0.888 0.406 -0.242
RESID 356 (E): -0.085 -0.051 -0.253 -0.393 0.259 -0.245
RESID 357 (M): -0.370 0.156 -0.239 -0.940 -0.713 0.010
RESID 358 (M): 0.078 -0.310 -0.584 2.121 1.182 -0.343
RESID 359 (S): -0.096 -0.314 0.568 1.587 0.289 1.442
RESID 360 (E): 2.736 ----- ----- -0.163 0.133 -0.175
RESID 361 (Q): ----- 0.049 -0.684 0.408 -0.482 -----
RESID 362 (D): 0.891 0.585 0.685 0.742 0.201 0.006
RESID 363 (G): 1.485 ----- ----- 0.557 ----- -0.012
RESID 364 (Y): ----- 0.262 -0.021 0.254 -0.116 0.420
RESID 365 (L): 4.062 -0.014 -0.542 0.157 0.704 0.289
RESID 366 (A): 1.676 -0.160 -0.134 0.798 0.477 0.458
RESID 367 (E): -1.335 -0.142 -1.290 -0.132 0.344 -0.151
RESID 368 (S): 0.050 -0.207 -0.335 0.331 0.302 0.048
RESID 369 (I): 0.112 0.079 0.060 0.602 0.381 0.969
RESID 370 (N): -1.268 -0.076 2.228 0.168 -0.089 0.286
RESID 371 (K): 1.377 0.077 0.567 0.068 -0.588 0.143
RESID 372 (D): 2.516 -0.364 0.595 1.069 0.656 0.089
RESID 373 (I): 2.838 0.001 0.425 -0.298 -0.565 0.874
RESID 374 (E): 0.878 0.218 0.732 -0.252 -0.407 0.180
RESID 375 (E): 2.058 0.038 0.006 0.566 -0.100 0.183
RESID 376 (C): -0.375 -0.046 -0.354 -0.186 -0.297 0.248
RESID 377 (N): -0.841 -0.116 0.111 0.002 -0.012 0.495
RESID 378 (A): 0.467 0.074 0.879 0.100 -0.657 0.376
RESID 379 (I): 1.792 0.039 -0.108 -0.896 0.082 0.347
RESID 380 (I): 0.218 -0.280 -0.298 -0.487 0.426 0.338
RESID 381 (E): -0.984 0.072 -0.340 -0.537 0.162 0.214
RESID 382 (Q): -1.620 0.030 -0.814 -0.770 0.250 -0.125
RESID 383 (F): 0.087 0.256 -1.635 -2.994 -0.072 0.087
RESID 384 (I): -2.547 -0.019 -0.929 -0.849 0.096 0.044
RESID 385 (D): -0.412 0.048 -0.579 -0.950 0.269 -0.052
RESID 386 (Y): -0.740 0.169 -0.680 -2.011 -0.621 -0.038
RESID 387 (L): 1.204 0.018 -2.288 -1.315 -0.016 -0.285
DATA CS_STAT_INFO N RMS: 2.039 ppm Count: 99 Average Difference: 0.075 +/- 2.048 ppm
DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 110 Average Difference: -0.008 +/- 0.215 ppm
DATA CS_STAT_INFO C RMS: 0.854 ppm Count: 97 Average Difference: 0.134 +/- 0.848 ppm
DATA CS_STAT_INFO CA RMS: 0.851 ppm Count: 107 Average Difference: 0.063 +/- 0.853 ppm
DATA CS_STAT_INFO CB RMS: 0.624 ppm Count: 102 Average Difference: -0.040 +/- 0.625 ppm
DATA CS_STAT_INFO HN RMS: 0.410 ppm Count: 100 Average Difference: -0.147 +/- 0.385 ppm
############################################################################
For conformer 11:
Atom Original Corrected SPARTA Difference
RESID 280 (I): HA 4.190 4.190 3.788 0.402
RESID 280 (I): CA 61.650 61.650 64.616 -2.966
RESID 280 (I): CB 38.520 38.520 37.621 0.899
RESID 281 (T): HA 4.340 4.340 3.946 0.394
RESID 281 (T): CA 62.680 62.680 65.877 -3.197
RESID 281 (T): CB 69.630 69.630 68.472 1.158
RESID 283 (P): HA 4.230 4.230 4.406 -0.176
RESID 283 (P): CA 65.940 65.940 65.707 0.233
RESID 283 (P): CB 30.730 30.730 30.748 -0.019
RESID 284 (I): N 115.670 115.670 118.915 -3.245
RESID 284 (I): HA 3.420 3.420 3.816 -0.396
RESID 284 (I): C 177.820 177.820 178.313 -0.493
RESID 284 (I): CA 65.540 65.540 63.756 1.784
RESID 284 (I): CB 36.810 36.810 36.849 -0.039
RESID 284 (I): H 7.300 7.300 7.098 0.202
RESID 285 (I): N 121.880 121.880 120.890 0.990
RESID 285 (I): HA 3.800 3.800 3.807 -0.007
RESID 285 (I): C 177.690 177.690 178.998 -1.308
RESID 285 (I): CA 62.880 62.880 63.301 -0.421
RESID 285 (I): CB 36.560 36.560 36.341 0.219
RESID 285 (I): H 7.880 7.880 7.890 -0.010
RESID 286 (E): N 120.580 120.580 119.864 0.716
RESID 286 (E): HA 4.080 4.080 4.031 0.049
RESID 286 (E): C 180.980 180.980 179.678 1.302
RESID 286 (E): CA 59.630 59.630 59.824 -0.194
RESID 286 (E): CB 29.550 29.550 29.772 -0.222
RESID 286 (E): H 8.450 8.450 8.185 0.265
RESID 287 (L): N 121.340 121.340 119.559 1.781
RESID 287 (L): HA 4.010 4.010 4.086 -0.076
RESID 287 (L): C 178.030 178.030 179.019 -0.989
RESID 287 (L): CA 58.310 58.310 58.068 0.242
RESID 287 (L): CB 42.050 42.050 42.060 -0.010
RESID 287 (L): H 8.490 8.490 8.080 0.410
RESID 288 (S): N 117.590 117.590 115.194 2.396
RESID 288 (S): HA 4.190 4.190 4.029 0.161
RESID 288 (S): C 175.660 175.660 177.011 -1.351
RESID 288 (S): CA 61.670 61.670 61.497 0.173
RESID 288 (S): CB 62.490 62.490 62.919 -0.429
RESID 288 (S): H 8.330 8.330 8.216 0.114
RESID 289 (N): N 119.150 119.150 121.213 -2.063
RESID 289 (N): HA 4.450 4.450 4.547 -0.097
RESID 289 (N): C 178.480 178.480 177.907 0.573
RESID 289 (N): CA 55.870 55.870 56.034 -0.164
RESID 289 (N): CB 38.090 38.090 38.378 -0.288
RESID 289 (N): H 8.650 8.650 8.305 0.345
RESID 290 (T): N 117.650 117.650 117.677 -0.027
RESID 290 (T): HA 3.830 3.830 3.948 -0.118
RESID 290 (T): C 175.030 175.030 175.989 -0.959
RESID 290 (T): CA 67.790 67.790 67.365 0.425
RESID 290 (T): CB 68.660 68.660 68.680 -0.020
RESID 290 (T): H 8.040 8.040 8.081 -0.041
RESID 291 (A): N 124.470 124.470 123.927 0.543
RESID 291 (A): HA 3.850 3.850 3.908 -0.058
RESID 291 (A): C 178.470 178.470 179.036 -0.566
RESID 291 (A): CA 55.430 55.430 55.244 0.186
RESID 291 (A): CB 17.820 17.820 18.147 -0.327
RESID 291 (A): H 8.530 8.530 7.736 0.794
RESID 292 (D): N 117.560 117.560 118.972 -1.412
RESID 292 (D): HA 4.360 4.360 4.359 0.001
RESID 292 (D): C 178.420 178.420 178.878 -0.458
RESID 292 (D): CA 57.430 57.430 57.438 -0.008
RESID 292 (D): CB 40.130 40.130 40.495 -0.365
RESID 292 (D): H 8.290 8.290 7.989 0.301
RESID 293 (K): N 119.100 119.100 119.908 -0.808
RESID 293 (K): HA 4.010 4.010 4.158 -0.148
RESID 293 (K): C 180.170 180.170 179.137 1.033
RESID 293 (K): CA 59.020 59.020 59.480 -0.460
RESID 293 (K): CB 32.270 32.270 32.490 -0.220
RESID 293 (K): H 7.690 7.690 7.705 -0.015
RESID 294 (I): N 122.510 122.510 119.874 2.636
RESID 294 (I): HA 3.690 3.690 4.013 -0.323
RESID 294 (I): C 178.920 178.920 178.707 0.213
RESID 294 (I): CA 64.400 64.400 64.886 -0.486
RESID 294 (I): CB 38.320 38.320 37.930 0.390
RESID 294 (I): H 8.220 8.220 7.789 0.431
RESID 295 (A): N 123.270 123.270 122.098 1.172
RESID 295 (A): HA 3.850 3.850 4.069 -0.219
RESID 295 (A): C 179.390 179.390 178.947 0.443
RESID 295 (A): CA 55.370 55.370 54.832 0.538
RESID 295 (A): CB 17.880 17.880 18.365 -0.485
RESID 295 (A): H 8.580 8.580 7.822 0.758
RESID 296 (E): N 115.530 115.530 116.379 -0.849
RESID 296 (E): HA 4.160 4.160 4.192 -0.032
RESID 296 (E): C 176.560 176.560 177.626 -1.066
RESID 296 (E): CA 56.400 56.400 56.321 0.079
RESID 296 (E): CB 29.830 29.830 29.706 0.124
RESID 296 (E): H 7.680 7.680 7.774 -0.094
RESID 297 (G): N 105.910 105.910 107.888 -1.978
RESID 297 (G): C 174.160 174.160 174.326 -0.166
RESID 297 (G): CA 45.040 45.040 44.654 0.386
RESID 297 (G): H 7.820 7.820 7.978 -0.158
RESID 298 (N): N 120.260 120.260 121.003 -0.743
RESID 298 (N): HA 4.960 4.960 5.018 -0.058
RESID 298 (N): C 174.560 174.560 175.920 -1.360
RESID 298 (N): CA 51.800 51.800 51.180 0.620
RESID 298 (N): CB 36.750 36.750 37.205 -0.455
RESID 298 (N): H 8.070 8.070 8.079 -0.009
RESID 299 (L): N 119.750 119.750 122.635 -2.885
RESID 299 (L): HA 3.950 3.950 4.025 -0.075
RESID 299 (L): C 176.390 176.390 178.172 -1.782
RESID 299 (L): CA 56.250 56.250 57.483 -1.233
RESID 299 (L): CB 41.260 41.260 41.530 -0.270
RESID 299 (L): H 7.850 7.850 7.559 0.291
RESID 300 (E): N 114.210 114.210 118.002 -3.792
RESID 300 (E): HA 4.230 4.230 4.208 0.022
RESID 300 (E): C 176.050 176.050 176.337 -0.287
RESID 300 (E): CA 55.640 55.640 56.627 -0.987
RESID 300 (E): CB 29.410 29.410 29.528 -0.118
RESID 300 (E): H 7.840 7.840 8.463 -0.623
RESID 301 (A): N 124.010 124.010 124.675 -0.665
RESID 301 (A): HA 3.880 3.880 4.129 -0.249
RESID 301 (A): C 175.390 175.390 177.069 -1.679
RESID 301 (A): CA 52.890 52.890 52.332 0.558
RESID 301 (A): CB 18.570 18.570 19.018 -0.448
RESID 301 (A): H 6.770 6.770 7.311 -0.541
RESID 302 (E): N 120.120 120.120 123.052 -2.932
RESID 302 (E): HA 4.080 4.080 4.234 -0.154
RESID 302 (E): C 176.510 176.510 176.340 0.170
RESID 302 (E): CA 55.150 55.150 55.871 -0.721
RESID 302 (E): CB 30.160 30.160 30.229 -0.069
RESID 302 (E): H 7.880 7.880 8.351 -0.471
RESID 303 (V): N 129.020 129.020 125.059 3.961
RESID 303 (V): HA 4.230 4.230 4.188 0.042
RESID 303 (V): CA 60.440 60.440 60.736 -0.296
RESID 303 (V): CB 31.760 31.760 31.708 0.052
RESID 303 (V): H 8.890 8.890 8.072 0.818
RESID 304 (P): HA 4.400 4.400 4.611 -0.211
RESID 304 (P): CA 62.790 62.790 62.207 0.583
RESID 304 (P): CB 32.120 32.120 32.850 -0.730
RESID 305 (H): N 103.640 103.640 112.855 -9.215
RESID 305 (H): HA 4.210 4.210 4.224 -0.014
RESID 305 (H): C 175.590 175.590 176.970 -1.380
RESID 305 (H): CA 57.950 57.950 57.259 0.691
RESID 305 (H): CB 27.910 27.910 27.609 0.301
RESID 305 (H): H 7.780 7.780 8.316 -0.536
RESID 306 (Q): N 114.840 114.840 117.182 -2.342
RESID 306 (Q): HA 3.990 3.990 4.090 -0.100
RESID 306 (Q): C 176.290 176.290 176.126 0.164
RESID 306 (Q): CA 58.680 58.680 58.628 0.052
RESID 306 (Q): CB 30.630 30.630 28.880 1.750
RESID 306 (Q): H 8.010 8.010 8.503 -0.493
RESID 307 (N): N 113.230 113.230 113.736 -0.506
RESID 307 (N): HA 4.640 4.640 4.683 -0.043
RESID 307 (N): C 175.610 175.610 175.503 0.107
RESID 307 (N): CA 52.800 52.800 53.579 -0.779
RESID 307 (N): CB 37.630 37.630 38.222 -0.592
RESID 307 (N): H 8.360 8.360 8.389 -0.029
RESID 308 (R): N 119.580 119.580 120.527 -0.947
RESID 308 (R): HA 4.140 4.140 4.291 -0.151
RESID 308 (R): CA 56.950 56.950 56.525 0.425
RESID 308 (R): CB 33.030 33.030 31.032 1.998
RESID 308 (R): H 7.160 7.160 7.479 -0.319
RESID 309 (A): HA 4.530 4.530 4.270 0.260
RESID 309 (A): C 176.610 176.610 177.077 -0.467
RESID 309 (A): CA 51.650 51.650 52.735 -1.085
RESID 309 (A): CB 18.830 18.830 19.148 -0.319
RESID 310 (D): N 117.680 117.680 118.833 -1.153
RESID 310 (D): HA 4.660 4.660 4.644 0.016
RESID 310 (D): C 176.740 176.740 177.079 -0.339
RESID 310 (D): CA 52.240 52.240 52.934 -0.694
RESID 310 (D): CB 41.580 41.580 40.649 0.931
RESID 310 (D): H 7.460 7.460 7.706 -0.246
RESID 311 (E): N 118.110 118.110 117.285 0.825
RESID 311 (E): HA 3.870 3.870 4.062 -0.192
RESID 311 (E): C 177.440 177.440 178.412 -0.972
RESID 311 (E): CA 60.460 60.460 59.797 0.663
RESID 311 (E): CB 27.660 27.660 29.392 -1.732
RESID 311 (E): H 9.910 9.910 8.662 1.248
RESID 312 (I): N 118.790 118.790 119.475 -0.685
RESID 312 (I): HA 3.570 3.570 3.865 -0.295
RESID 312 (I): C 177.460 177.460 178.135 -0.675
RESID 312 (I): CA 63.170 63.170 62.756 0.414
RESID 312 (I): CB 35.770 35.770 36.610 -0.840
RESID 312 (I): H 7.420 7.420 7.623 -0.203
RESID 313 (G): N 108.320 108.320 109.190 -0.870
RESID 313 (G): C 176.200 176.200 176.169 0.031
RESID 313 (G): CA 47.090 47.090 47.366 -0.276
RESID 313 (G): H 7.510 7.510 7.891 -0.381
RESID 314 (I): N 121.890 121.890 122.486 -0.596
RESID 314 (I): HA 3.630 3.630 3.686 -0.056
RESID 314 (I): C 179.070 179.070 177.599 1.471
RESID 314 (I): CA 64.750 64.750 65.021 -0.271
RESID 314 (I): CB 37.610 37.610 37.987 -0.377
RESID 314 (I): H 7.390 7.390 7.611 -0.221
RESID 315 (L): N 121.370 121.370 121.383 -0.013
RESID 315 (L): HA 4.120 4.120 4.048 0.072
RESID 315 (L): C 178.560 178.560 178.177 0.383
RESID 315 (L): CA 57.620 57.620 57.840 -0.220
RESID 315 (L): CB 41.490 41.490 41.577 -0.087
RESID 315 (L): H 7.770 7.770 7.815 -0.045
RESID 316 (A): N 123.480 123.480 121.539 1.941
RESID 316 (A): HA 3.840 3.840 3.927 -0.087
RESID 316 (A): C 179.700 179.700 179.485 0.215
RESID 316 (A): CA 56.180 56.180 55.472 0.708
RESID 316 (A): CB 19.870 19.870 18.358 1.512
RESID 316 (A): H 9.020 9.020 8.012 1.008
RESID 317 (K): N 116.890 116.890 118.405 -1.515
RESID 317 (K): HA 3.900 3.900 3.970 -0.070
RESID 317 (K): C 179.730 179.730 179.163 0.567
RESID 317 (K): CA 60.430 60.430 59.618 0.812
RESID 317 (K): H 8.320 8.320 7.867 0.453
RESID 318 (S): N 119.130 119.130 115.710 3.420
RESID 318 (S): HA 4.340 4.340 4.181 0.159
RESID 318 (S): C 177.430 177.430 176.721 0.709
RESID 318 (S): CA 62.630 62.630 61.593 1.037
RESID 318 (S): CB 63.050 63.050 63.015 0.035
RESID 318 (S): H 8.060 8.060 7.866 0.194
RESID 319 (I): N 124.020 124.020 123.065 0.955
RESID 319 (I): HA 3.640 3.640 3.688 -0.048
RESID 319 (I): C 177.190 177.190 177.856 -0.666
RESID 319 (I): CA 65.020 65.020 65.062 -0.042
RESID 319 (I): CB 36.790 36.790 37.641 -0.851
RESID 319 (I): H 8.250 8.250 7.683 0.567
RESID 320 (E): N 123.090 123.090 120.765 2.325
RESID 320 (E): HA 4.600 4.600 3.956 0.644
RESID 320 (E): C 178.190 178.190 178.630 -0.440
RESID 320 (E): CA 58.430 58.430 59.495 -1.065
RESID 320 (E): CB 27.700 27.700 29.215 -1.515
RESID 320 (E): H 8.390 8.390 7.961 0.429
RESID 321 (R): N 119.760 119.760 119.243 0.517
RESID 321 (R): HA 3.930 3.930 4.048 -0.118
RESID 321 (R): C 179.950 179.950 179.079 0.871
RESID 321 (R): CA 60.440 60.440 59.352 1.088
RESID 321 (R): CB 29.770 29.770 30.116 -0.346
RESID 321 (R): H 8.000 8.000 7.757 0.243
RESID 322 (L): N 121.360 121.360 119.537 1.823
RESID 322 (L): HA 4.020 4.020 4.023 -0.003
RESID 322 (L): C 178.040 178.040 178.776 -0.736
RESID 322 (L): CA 58.550 58.550 57.970 0.580
RESID 322 (L): CB 41.650 41.650 41.508 0.142
RESID 322 (L): H 7.870 7.870 7.873 -0.003
RESID 323 (R): N 121.390 121.390 119.445 1.945
RESID 323 (R): HA 3.690 3.690 3.927 -0.237
RESID 323 (R): C 178.120 178.120 178.526 -0.406
RESID 323 (R): CA 60.630 60.630 59.838 0.792
RESID 323 (R): CB 30.230 30.230 30.024 0.206
RESID 323 (R): H 8.730 8.730 7.923 0.807
RESID 324 (R): N 116.720 116.720 118.379 -1.659
RESID 324 (R): HA 3.840 3.840 4.011 -0.171
RESID 324 (R): C 179.060 179.060 178.724 0.336
RESID 324 (R): CA 59.930 59.930 59.831 0.099
RESID 324 (R): CB 29.830 29.830 30.138 -0.308
RESID 324 (R): H 8.550 8.550 8.193 0.357
RESID 325 (S): N 117.600 117.600 116.366 1.234
RESID 325 (S): HA 4.120 4.120 4.204 -0.084
RESID 325 (S): C 176.050 176.050 176.487 -0.437
RESID 325 (S): CA 62.630 62.630 62.549 0.081
RESID 325 (S): CB 62.950 62.950 63.035 -0.085
RESID 325 (S): H 8.170 8.170 7.734 0.436
RESID 326 (L): N 123.730 123.730 122.012 1.718
RESID 326 (L): HA 3.990 3.990 3.953 0.037
RESID 326 (L): C 177.380 177.380 178.532 -1.152
RESID 326 (L): CA 58.580 58.580 58.156 0.424
RESID 326 (L): CB 42.190 42.190 41.582 0.608
RESID 326 (L): H 8.190 8.190 7.745 0.445
RESID 327 (K): N 119.170 119.170 119.094 0.076
RESID 327 (K): HA 3.860 3.860 3.899 -0.039
RESID 327 (K): C 179.050 179.050 179.177 -0.127
RESID 327 (K): CA 59.700 59.700 59.540 0.160
RESID 327 (K): CB 32.020 32.020 32.233 -0.213
RESID 327 (K): H 8.580 8.580 8.032 0.548
RESID 328 (Q): N 118.180 118.180 118.785 -0.605
RESID 328 (Q): HA 4.080 4.080 4.054 0.026
RESID 328 (Q): C 177.960 177.960 178.647 -0.687
RESID 328 (Q): CA 58.690 58.690 59.144 -0.454
RESID 328 (Q): CB 28.450 28.450 28.749 -0.299
RESID 328 (Q): H 8.080 8.080 7.980 0.100
RESID 329 (L): N 118.740 118.740 119.876 -1.136
RESID 329 (L): HA 4.150 4.150 3.965 0.185
RESID 329 (L): C 179.580 179.580 178.770 0.810
RESID 329 (L): CA 58.080 58.080 57.977 0.103
RESID 329 (L): CB 42.620 42.620 41.758 0.862
RESID 329 (L): H 7.680 7.680 8.021 -0.341
RESID 330 (A): N 123.330 123.330 121.905 1.425
RESID 330 (A): HA 4.050 4.050 3.909 0.141
RESID 330 (A): C 180.530 180.530 179.466 1.064
RESID 330 (A): CA 55.630 55.630 55.399 0.231
RESID 330 (A): CB 18.320 18.320 17.996 0.324
RESID 330 (A): H 8.390 8.390 7.894 0.496
RESID 331 (D): N 121.350 121.350 119.331 2.019
RESID 331 (D): HA 4.420 4.420 4.341 0.079
RESID 331 (D): C 179.100 179.100 178.457 0.643
RESID 331 (D): CA 57.430 57.430 57.582 -0.152
RESID 331 (D): CB 39.630 39.630 40.336 -0.706
RESID 331 (D): H 8.820 8.820 8.010 0.810
RESID 332 (D): N 121.570 121.570 119.715 1.855
RESID 332 (D): HA 4.490 4.490 4.340 0.150
RESID 332 (D): C 179.080 179.080 178.476 0.604
RESID 332 (D): CA 57.380 57.380 57.257 0.123
RESID 332 (D): CB 40.440 40.440 40.580 -0.140
RESID 332 (D): H 8.420 8.420 8.059 0.361
RESID 333 (R): N 120.250 120.250 119.886 0.364
RESID 333 (R): HA 3.940 3.940 3.979 -0.039
RESID 333 (R): C 177.770 177.770 178.599 -0.829
RESID 333 (R): CA 58.790 58.790 59.634 -0.844
RESID 333 (R): CB 30.300 30.300 30.408 -0.108
RESID 333 (R): H 7.900 7.900 7.793 0.107
RESID 334 (T): N 115.160 115.160 113.599 1.561
RESID 334 (T): HA 3.960 3.960 4.047 -0.087
RESID 334 (T): C 176.690 176.690 176.753 -0.063
RESID 334 (T): CA 66.430 66.430 66.187 0.243
RESID 334 (T): CB 68.720 68.720 68.677 0.043
RESID 334 (T): H 7.940 7.940 7.655 0.285
RESID 335 (L): N 123.040 123.040 122.360 0.680
RESID 335 (L): HA 4.070 4.070 3.967 0.103
RESID 335 (L): C 180.040 180.040 179.146 0.894
RESID 335 (L): CA 57.690 57.690 57.401 0.289
RESID 335 (L): CB 41.810 41.810 41.451 0.359
RESID 335 (L): H 7.860 7.860 7.665 0.195
RESID 336 (L): N 121.600 121.600 120.383 1.217
RESID 336 (L): HA 4.020 4.020 3.886 0.134
RESID 336 (L): C 179.360 179.360 178.460 0.900
RESID 336 (L): CA 57.900 57.900 58.253 -0.353
RESID 336 (L): CB 41.970 41.970 41.864 0.106
RESID 336 (L): H 8.180 8.180 8.010 0.170
RESID 337 (M): N 116.900 116.900 118.332 -1.432
RESID 337 (M): HA 4.110 4.110 3.897 0.213
RESID 337 (M): C 179.750 179.750 178.001 1.749
RESID 337 (M): CA 57.850 57.850 58.942 -1.092
RESID 337 (M): CB 32.200 32.200 32.452 -0.251
RESID 337 (M): H 8.160 8.160 7.642 0.518
RESID 338 (A): N 122.990 122.990 120.466 2.524
RESID 338 (A): HA 4.110 4.110 4.007 0.103
RESID 338 (A): C 180.420 180.420 179.503 0.917
RESID 338 (A): CA 55.270 55.270 55.265 0.005
RESID 338 (A): CB 17.960 17.960 18.005 -0.045
RESID 338 (A): H 8.090 8.090 7.834 0.256
RESID 339 (G): N 106.980 106.980 106.989 -0.009
RESID 339 (G): C 175.240 175.240 176.254 -1.014
RESID 339 (G): CA 47.190 47.190 47.298 -0.108
RESID 339 (G): H 8.070 8.070 7.952 0.118
RESID 340 (V): N 120.660 120.660 121.547 -0.887
RESID 340 (V): HA 3.780 3.780 3.684 0.096
RESID 340 (V): C 176.960 176.960 178.008 -1.048
RESID 340 (V): CA 65.620 65.620 65.114 0.506
RESID 340 (V): CB 31.690 31.690 30.734 0.956
RESID 340 (V): H 8.100 8.100 7.602 0.498
RESID 341 (S): N 112.150 112.150 115.402 -3.252
RESID 341 (S): HA 4.000 4.000 4.011 -0.011
RESID 341 (S): C 175.860 175.860 176.578 -0.718
RESID 341 (S): CA 61.240 61.240 62.115 -0.875
RESID 341 (S): CB 63.260 63.260 63.162 0.098
RESID 341 (S): H 7.810 7.810 7.955 -0.145
RESID 342 (H): N 118.910 118.910 120.381 -1.471
RESID 342 (H): HA 4.440 4.440 4.247 0.193
RESID 342 (H): C 177.780 177.780 178.114 -0.334
RESID 342 (H): CA 59.160 59.160 59.913 -0.753
RESID 342 (H): CB 30.400 30.400 29.976 0.424
RESID 342 (H): H 7.830 7.830 7.870 -0.040
RESID 343 (D): N 120.590 120.590 119.866 0.724
RESID 343 (D): HA 4.440 4.440 4.411 0.029
RESID 343 (D): C 178.470 178.470 178.862 -0.392
RESID 343 (D): CA 57.500 57.500 57.191 0.309
RESID 343 (D): CB 39.880 39.880 40.560 -0.680
RESID 343 (D): H 8.580 8.580 7.957 0.623
RESID 344 (L): N 117.900 117.900 120.146 -2.246
RESID 344 (L): HA 4.190 4.190 4.016 0.174
RESID 344 (L): C 177.010 177.010 178.351 -1.341
RESID 344 (L): CA 56.810 56.810 57.353 -0.543
RESID 344 (L): CB 43.300 43.300 41.597 1.703
RESID 344 (L): H 8.300 8.300 8.026 0.274
RESID 345 (R): N 114.380 114.380 118.314 -3.934
RESID 345 (R): HA 3.930 3.930 3.907 0.023
RESID 345 (R): C 178.840 178.840 178.058 0.782
RESID 345 (R): CA 59.420 59.420 59.797 -0.378
RESID 345 (R): CB 30.210 30.210 29.969 0.241
RESID 345 (R): H 7.280 7.280 7.795 -0.515
RESID 346 (T): N 115.370 115.370 115.330 0.040
RESID 346 (T): HA 4.060 4.060 4.140 -0.080
RESID 346 (T): CA 68.800 68.800 68.774 0.026
RESID 346 (T): CB 66.590 66.590 66.606 -0.016
RESID 346 (T): H 7.540 7.540 7.630 -0.090
RESID 347 (P): HA 4.090 4.090 4.267 -0.177
RESID 347 (P): CA 65.860 65.860 65.817 0.043
RESID 347 (P): CB 31.380 31.380 31.287 0.093
RESID 348 (L): N 114.830 114.830 119.374 -4.544
RESID 348 (L): HA 3.950 3.950 3.863 0.087
RESID 348 (L): C 179.120 179.120 179.007 0.113
RESID 348 (L): CA 58.450 58.450 58.481 -0.031
RESID 348 (L): CB 41.320 41.320 41.390 -0.070
RESID 348 (L): H 6.970 6.970 7.710 -0.740
RESID 349 (T): N 116.230 116.230 114.529 1.701
RESID 349 (T): HA 3.880 3.880 3.942 -0.062
RESID 349 (T): C 176.100 176.100 177.030 -0.930
RESID 349 (T): CA 66.760 66.760 66.563 0.197
RESID 349 (T): CB 68.770 68.770 68.280 0.490
RESID 349 (T): H 8.090 8.090 8.117 -0.027
RESID 350 (R): N 121.190 121.190 121.555 -0.365
RESID 350 (R): HA 3.970 3.970 4.035 -0.065
RESID 350 (R): C 180.130 180.130 178.812 1.318
RESID 350 (R): CA 61.030 61.030 59.614 1.416
RESID 350 (R): CB 31.080 31.080 30.009 1.071
RESID 350 (R): H 7.570 7.570 7.590 -0.020
RESID 351 (I): N 122.150 122.150 120.165 1.985
RESID 351 (I): HA 3.700 3.700 3.639 0.061
RESID 351 (I): C 177.070 177.070 177.621 -0.551
RESID 351 (I): CA 65.560 65.560 65.239 0.321
RESID 351 (I): CB 37.650 37.650 37.481 0.169
RESID 351 (I): H 8.060 8.060 8.066 -0.006
RESID 352 (R): N 120.120 120.120 120.544 -0.424
RESID 352 (R): HA 3.930 3.930 4.022 -0.092
RESID 352 (R): C 179.580 179.580 179.006 0.574
RESID 352 (R): CA 59.340 59.340 59.504 -0.164
RESID 352 (R): CB 29.690 29.690 30.230 -0.539
RESID 352 (R): H 7.700 7.700 7.681 0.019
RESID 353 (L): N 119.970 119.970 119.066 0.904
RESID 353 (L): HA 4.000 4.000 4.113 -0.113
RESID 353 (L): C 179.600 179.600 178.827 0.773
RESID 353 (L): CA 57.910 57.910 58.190 -0.280
RESID 353 (L): CB 41.430 41.430 41.963 -0.533
RESID 353 (L): H 8.260 8.260 7.839 0.421
RESID 354 (A): N 122.390 122.390 120.482 1.908
RESID 354 (A): HA 4.070 4.070 4.018 0.052
RESID 354 (A): C 180.620 180.620 179.984 0.636
RESID 354 (A): CA 55.270 55.270 55.032 0.238
RESID 354 (A): CB 18.030 18.030 18.437 -0.407
RESID 354 (A): H 7.850 7.850 7.874 -0.024
RESID 355 (T): N 107.540 107.540 110.847 -3.307
RESID 355 (T): HA 3.990 3.990 4.045 -0.055
RESID 355 (T): C 177.250 177.250 176.408 0.842
RESID 355 (T): CA 64.970 64.970 65.240 -0.270
RESID 355 (T): CB 69.020 69.020 68.354 0.666
RESID 355 (T): H 7.930 7.930 8.001 -0.071
RESID 356 (E): N 120.380 120.380 119.945 0.435
RESID 356 (E): HA 4.090 4.090 4.213 -0.123
RESID 356 (E): C 177.280 177.280 177.499 -0.219
RESID 356 (E): CA 58.020 58.020 58.032 -0.012
RESID 356 (E): CB 29.490 29.490 29.393 0.097
RESID 356 (E): H 7.380 7.380 7.571 -0.191
RESID 357 (M): N 115.510 115.510 116.635 -1.125
RESID 357 (M): HA 4.480 4.480 4.306 0.174
RESID 357 (M): C 176.140 176.140 176.557 -0.417
RESID 357 (M): CA 54.810 54.810 55.997 -1.187
RESID 357 (M): CB 32.660 32.660 33.464 -0.804
RESID 357 (M): H 7.480 7.480 7.398 0.082
RESID 358 (M): N 119.530 119.530 119.632 -0.102
RESID 358 (M): HA 4.020 4.020 4.277 -0.257
RESID 358 (M): C 175.670 175.670 175.636 0.034
RESID 358 (M): CA 57.430 57.430 55.710 1.720
RESID 358 (M): CB 33.860 33.860 33.150 0.710
RESID 358 (M): H 7.010 7.010 7.509 -0.499
RESID 359 (S): N 119.110 119.110 118.140 0.970
RESID 359 (S): HA 4.300 4.300 4.506 -0.206
RESID 359 (S): C 176.160 176.160 175.766 0.394
RESID 359 (S): CA 59.170 59.170 57.760 1.410
RESID 359 (S): CB 64.540 64.540 64.113 0.427
RESID 359 (S): H 9.630 9.630 8.219 1.411
RESID 360 (E): N 124.090 124.090 121.425 2.665
RESID 360 (E): CA 58.880 58.880 59.050 -0.170
RESID 360 (E): CB 29.560 29.560 29.162 0.398
RESID 360 (E): H 8.810 8.810 9.000 -0.190
RESID 361 (Q): HA 4.220 4.220 4.185 0.035
RESID 361 (Q): C 176.370 176.370 176.995 -0.625
RESID 361 (Q): CA 58.440 58.440 57.991 0.449
RESID 361 (Q): CB 28.290 28.290 28.680 -0.390
RESID 362 (D): N 118.700 118.700 118.297 0.403
RESID 362 (D): HA 5.070 5.070 4.548 0.522
RESID 362 (D): C 176.740 176.740 176.313 0.427
RESID 362 (D): CA 53.710 53.710 52.950 0.760
RESID 362 (D): CB 40.980 40.980 40.597 0.383
RESID 362 (D): H 7.640 7.640 7.529 0.111
RESID 363 (G): N 110.410 110.410 109.118 1.292
RESID 363 (G): CA 47.890 47.890 47.467 0.423
RESID 363 (G): H 7.940 7.940 7.998 -0.058
RESID 364 (Y): HA 4.430 4.430 4.529 -0.099
RESID 364 (Y): C 177.600 177.600 177.882 -0.282
RESID 364 (Y): CA 59.970 59.970 58.971 0.999
RESID 364 (Y): CB 37.100 37.100 36.848 0.252
RESID 364 (Y): H 8.470 8.470 8.219 0.251
RESID 365 (L): N 124.000 124.000 119.953 4.047
RESID 365 (L): HA 3.920 3.920 3.977 -0.057
RESID 365 (L): C 178.180 178.180 178.653 -0.473
RESID 365 (L): CA 57.050 57.050 56.616 0.434
RESID 365 (L): CB 41.930 41.930 41.276 0.654
RESID 365 (L): H 7.080 7.080 7.142 -0.062
RESID 366 (A): N 123.150 123.150 122.160 0.990
RESID 366 (A): HA 3.790 3.790 3.967 -0.177
RESID 366 (A): C 179.610 179.610 179.577 0.033
RESID 366 (A): CA 55.910 55.910 54.812 1.098
RESID 366 (A): CB 18.450 18.450 18.244 0.206
RESID 366 (A): H 7.880 7.880 7.673 0.207
RESID 367 (E): N 116.750 116.750 118.316 -1.566
RESID 367 (E): HA 4.010 4.010 4.003 0.007
RESID 367 (E): C 177.910 177.910 179.138 -1.228
RESID 367 (E): CA 59.420 59.420 59.460 -0.040
RESID 367 (E): CB 29.620 29.620 29.484 0.136
RESID 367 (E): H 8.100 8.100 8.352 -0.252
RESID 368 (S): N 115.480 115.480 116.121 -0.641
RESID 368 (S): HA 4.060 4.060 4.203 -0.143
RESID 368 (S): C 176.360 176.360 176.482 -0.122
RESID 368 (S): CA 61.610 61.610 62.146 -0.536
RESID 368 (S): CB 63.080 63.080 62.906 0.174
RESID 368 (S): H 7.520 7.520 7.472 0.048
RESID 369 (I): N 121.710 121.710 122.385 -0.675
RESID 369 (I): HA 4.000 4.000 3.902 0.098
RESID 369 (I): C 178.000 178.000 177.913 0.087
RESID 369 (I): CA 65.470 65.470 64.826 0.644
RESID 369 (I): CB 38.030 38.030 37.648 0.382
RESID 369 (I): H 8.400 8.400 7.436 0.964
RESID 370 (N): N 117.810 117.810 118.935 -1.125
RESID 370 (N): HA 4.290 4.290 4.364 -0.074
RESID 370 (N): C 179.730 179.730 177.504 2.226
RESID 370 (N): CA 57.340 57.340 57.181 0.159
RESID 370 (N): CB 38.280 38.280 38.356 -0.076
RESID 370 (N): H 8.270 8.270 8.190 0.080
RESID 371 (K): N 121.220 121.220 120.057 1.163
RESID 371 (K): HA 4.090 4.090 4.007 0.083
RESID 371 (K): C 179.250 179.250 178.664 0.586
RESID 371 (K): CA 59.650 59.650 59.616 0.034
RESID 371 (K): CB 31.730 31.730 32.351 -0.621
RESID 371 (K): H 7.960 7.960 7.934 0.026
RESID 372 (D): N 122.870 122.870 120.194 2.676
RESID 372 (D): HA 4.060 4.060 4.660 -0.600
RESID 372 (D): C 179.300 179.300 178.861 0.439
RESID 372 (D): CA 58.400 58.400 57.161 1.239
RESID 372 (D): CB 41.130 41.130 40.530 0.600
RESID 372 (D): H 7.920 7.920 7.815 0.105
RESID 373 (I): N 123.090 123.090 120.189 2.901
RESID 373 (I): HA 3.620 3.620 3.628 -0.008
RESID 373 (I): C 178.330 178.330 177.796 0.534
RESID 373 (I): CA 65.080 65.080 65.540 -0.460
RESID 373 (I): CB 37.260 37.260 37.707 -0.447
RESID 373 (I): H 8.720 8.720 7.745 0.975
RESID 374 (E): N 120.550 120.550 120.209 0.341
RESID 374 (E): HA 4.120 4.120 3.916 0.204
RESID 374 (E): C 179.740 179.740 179.190 0.550
RESID 374 (E): CA 59.570 59.570 59.940 -0.370
RESID 374 (E): CB 28.910 28.910 29.302 -0.392
RESID 374 (E): H 8.100 8.100 7.925 0.175
RESID 375 (E): N 122.040 122.040 119.922 2.118
RESID 375 (E): HA 4.140 4.140 4.047 0.093
RESID 375 (E): C 178.810 178.810 179.061 -0.251
RESID 375 (E): CA 59.830 59.830 59.297 0.534
RESID 375 (E): CB 29.220 29.220 29.526 -0.306
RESID 375 (E): H 8.060 8.060 7.831 0.229
RESID 376 (C): N 117.330 117.330 118.222 -0.892
RESID 376 (C): HA 3.960 3.960 4.013 -0.053
RESID 376 (C): C 176.540 176.540 176.956 -0.416
RESID 376 (C): CA 64.510 64.510 64.277 0.233
RESID 376 (C): CB 27.270 27.270 27.398 -0.129
RESID 376 (C): H 8.130 8.130 7.889 0.241
RESID 377 (N): N 117.140 117.140 118.434 -1.294
RESID 377 (N): HA 4.290 4.290 4.364 -0.074
RESID 377 (N): C 176.980 176.980 177.238 -0.258
RESID 377 (N): CA 56.460 56.460 56.953 -0.493
RESID 377 (N): CB 38.440 38.440 38.182 0.258
RESID 377 (N): H 8.430 8.430 7.979 0.451
RESID 378 (A): N 123.350 123.350 123.021 0.329
RESID 378 (A): HA 4.130 4.130 4.066 0.064
RESID 378 (A): C 180.510 180.510 179.568 0.942
RESID 378 (A): CA 55.120 55.120 55.075 0.045
RESID 378 (A): CB 17.960 17.960 18.374 -0.414
RESID 378 (A): H 8.130 8.130 7.763 0.367
RESID 379 (I): N 120.880 120.880 119.487 1.393
RESID 379 (I): HA 3.680 3.680 3.979 -0.299
RESID 379 (I): C 178.260 178.260 178.703 -0.443
RESID 379 (I): CA 64.860 64.860 65.600 -0.740
RESID 379 (I): CB 38.080 38.080 38.131 -0.051
RESID 379 (I): H 8.010 8.010 7.676 0.334
RESID 380 (I): N 119.970 119.970 119.820 0.150
RESID 380 (I): HA 3.430 3.430 3.691 -0.261
RESID 380 (I): C 177.660 177.660 178.287 -0.627
RESID 380 (I): CA 65.490 65.490 65.867 -0.377
RESID 380 (I): CB 38.060 38.060 37.516 0.545
RESID 380 (I): H 8.060 8.060 7.722 0.338
RESID 381 (E): N 118.640 118.640 119.275 -0.635
RESID 381 (E): HA 3.970 3.970 3.989 -0.019
RESID 381 (E): C 178.440 178.440 179.404 -0.964
RESID 381 (E): CA 59.260 59.260 60.106 -0.846
RESID 381 (E): CB 29.570 29.570 29.204 0.366
RESID 381 (E): H 8.140 8.140 7.945 0.195
RESID 382 (Q): N 117.770 117.770 119.016 -1.246
RESID 382 (Q): HA 4.040 4.040 4.083 -0.043
RESID 382 (Q): C 177.550 177.550 178.762 -1.212
RESID 382 (Q): CA 58.170 58.170 58.801 -0.631
RESID 382 (Q): CB 28.770 28.770 28.689 0.082
RESID 382 (Q): H 7.710 7.710 7.945 -0.235
RESID 383 (F): N 118.750 118.750 119.478 -0.728
RESID 383 (F): HA 4.490 4.490 4.206 0.284
RESID 383 (F): C 176.570 176.570 177.909 -1.339
RESID 383 (F): CA 59.360 59.360 62.538 -3.178
RESID 383 (F): CB 38.760 38.760 38.879 -0.119
RESID 383 (F): H 7.880 7.880 7.955 -0.075
RESID 384 (I): N 118.200 118.200 119.897 -1.697
RESID 384 (I): HA 3.720 3.720 3.762 -0.042
RESID 384 (I): C 177.450 177.450 177.327 0.123
RESID 384 (I): CA 64.280 64.280 65.159 -0.879
RESID 384 (I): CB 37.870 37.870 37.890 -0.020
RESID 384 (I): H 7.950 7.950 7.684 0.266
RESID 385 (D): N 119.750 119.750 118.458 1.292
RESID 385 (D): HA 4.440 4.440 4.370 0.070
RESID 385 (D): C 177.620 177.620 177.911 -0.291
RESID 385 (D): CA 56.500 56.500 56.965 -0.465
RESID 385 (D): CB 40.860 40.860 41.049 -0.189
RESID 385 (D): H 7.840 7.840 7.896 -0.056
RESID 386 (Y): N 118.370 118.370 119.360 -0.990
RESID 386 (Y): HA 4.430 4.430 4.271 0.159
RESID 386 (Y): C 176.320 176.320 176.341 -0.021
RESID 386 (Y): CA 58.940 58.940 60.838 -1.898
RESID 386 (Y): CB 38.440 38.440 39.390 -0.950
RESID 386 (Y): H 7.760 7.760 7.762 -0.002
RESID 387 (L): N 119.730 119.730 119.048 0.682
RESID 387 (L): HA 4.230 4.230 4.515 -0.285
RESID 387 (L): C 175.900 175.900 175.745 0.155
RESID 387 (L): CA 55.090 55.090 54.418 0.672
RESID 387 (L): CB 42.670 42.670 42.914 -0.244
RESID 387 (L): H 7.660 7.660 7.725 -0.065
N HA C CA CB H
RESID 281 (T): ----- 0.394 ----- -3.197 1.158 -----
RESID 283 (P): ----- -0.176 ----- 0.233 -0.019 -----
RESID 284 (I): -3.245 -0.396 -0.493 1.784 -0.039 0.202
RESID 285 (I): 0.990 -0.007 -1.308 -0.421 0.219 -0.010
RESID 286 (E): 0.716 0.049 1.302 -0.194 -0.222 0.265
RESID 287 (L): 1.781 -0.076 -0.989 0.242 -0.010 0.410
RESID 288 (S): 2.396 0.161 -1.351 0.173 -0.429 0.114
RESID 289 (N): -2.063 -0.097 0.573 -0.164 -0.288 0.345
RESID 290 (T): -0.027 -0.118 -0.959 0.425 -0.020 -0.041
RESID 291 (A): 0.543 -0.058 -0.566 0.186 -0.327 0.794
RESID 292 (D): -1.412 0.001 -0.458 -0.008 -0.365 0.301
RESID 293 (K): -0.808 -0.148 1.033 -0.460 -0.220 -0.015
RESID 294 (I): 2.636 -0.323 0.213 -0.486 0.390 0.431
RESID 295 (A): 1.172 -0.219 0.443 0.538 -0.485 0.758
RESID 296 (E): -0.849 -0.032 -1.066 0.079 0.124 -0.094
RESID 297 (G): -1.978 ----- -0.166 0.386 ----- -0.158
RESID 298 (N): -0.743 -0.058 -1.360 0.620 -0.455 -0.009
RESID 299 (L): -2.885 -0.075 -1.782 -1.233 -0.270 0.291
RESID 300 (E): -3.792 0.022 -0.287 -0.987 -0.118 -0.623
RESID 301 (A): -0.665 -0.249 -1.679 0.558 -0.448 -0.541
RESID 302 (E): -2.932 -0.154 0.170 -0.721 -0.069 -0.471
RESID 303 (V): 3.961 0.042 ----- -0.296 0.052 0.818
RESID 304 (P): ----- -0.211 ----- 0.583 -0.730 -----
RESID 305 (H): -9.215 -0.014 -1.380 0.691 0.301 -0.536
RESID 306 (Q): -2.342 -0.100 0.164 0.052 1.750 -0.493
RESID 307 (N): -0.506 -0.043 0.107 -0.779 -0.592 -0.029
RESID 308 (R): -0.947 -0.151 ----- 0.425 1.998 -0.319
RESID 309 (A): ----- 0.260 -0.467 -1.085 -0.319 -----
RESID 310 (D): -1.153 0.016 -0.339 -0.694 0.931 -0.246
RESID 311 (E): 0.825 -0.192 -0.972 0.663 -1.732 1.248
RESID 312 (I): -0.685 -0.295 -0.675 0.414 -0.840 -0.203
RESID 313 (G): -0.870 ----- 0.031 -0.276 ----- -0.381
RESID 314 (I): -0.596 -0.056 1.471 -0.271 -0.377 -0.221
RESID 315 (L): -0.013 0.072 0.383 -0.220 -0.087 -0.045
RESID 316 (A): 1.941 -0.087 0.215 0.708 1.512 1.008
RESID 317 (K): -1.515 -0.070 0.567 0.812 ----- 0.453
RESID 318 (S): 3.420 0.159 0.709 1.037 0.035 0.194
RESID 319 (I): 0.955 -0.048 -0.666 -0.042 -0.851 0.567
RESID 320 (E): 2.325 0.644 -0.440 -1.065 -1.515 0.429
RESID 321 (R): 0.517 -0.118 0.871 1.088 -0.346 0.243
RESID 322 (L): 1.823 -0.003 -0.736 0.580 0.142 -0.003
RESID 323 (R): 1.945 -0.237 -0.406 0.792 0.206 0.807
RESID 324 (R): -1.659 -0.171 0.336 0.099 -0.308 0.357
RESID 325 (S): 1.234 -0.084 -0.437 0.081 -0.085 0.436
RESID 326 (L): 1.718 0.037 -1.152 0.424 0.608 0.445
RESID 327 (K): 0.076 -0.039 -0.127 0.160 -0.213 0.548
RESID 328 (Q): -0.605 0.026 -0.687 -0.454 -0.299 0.100
RESID 329 (L): -1.136 0.185 0.810 0.103 0.862 -0.341
RESID 330 (A): 1.425 0.141 1.064 0.231 0.324 0.496
RESID 331 (D): 2.019 0.079 0.643 -0.152 -0.706 0.810
RESID 332 (D): 1.855 0.150 0.604 0.123 -0.140 0.361
RESID 333 (R): 0.364 -0.039 -0.829 -0.844 -0.108 0.107
RESID 334 (T): 1.561 -0.087 -0.063 0.243 0.043 0.285
RESID 335 (L): 0.680 0.103 0.894 0.289 0.359 0.195
RESID 336 (L): 1.217 0.134 0.900 -0.353 0.106 0.170
RESID 337 (M): -1.432 0.213 1.749 -1.092 -0.251 0.518
RESID 338 (A): 2.524 0.103 0.917 0.005 -0.045 0.256
RESID 339 (G): -0.009 ----- -1.014 -0.108 ----- 0.118
RESID 340 (V): -0.887 0.096 -1.048 0.506 0.956 0.498
RESID 341 (S): -3.252 -0.011 -0.718 -0.875 0.098 -0.145
RESID 342 (H): -1.471 0.193 -0.334 -0.753 0.424 -0.040
RESID 343 (D): 0.724 0.029 -0.392 0.309 -0.680 0.623
RESID 344 (L): -2.246 0.174 -1.341 -0.543 1.703 0.274
RESID 345 (R): -3.934 0.023 0.782 -0.378 0.241 -0.515
RESID 346 (T): 0.040 -0.080 ----- 0.026 -0.016 -0.090
RESID 347 (P): ----- -0.177 ----- 0.043 0.093 -----
RESID 348 (L): -4.544 0.087 0.113 -0.031 -0.070 -0.740
RESID 349 (T): 1.701 -0.062 -0.930 0.197 0.490 -0.027
RESID 350 (R): -0.365 -0.065 1.318 1.416 1.071 -0.020
RESID 351 (I): 1.985 0.061 -0.551 0.321 0.169 -0.006
RESID 352 (R): -0.424 -0.092 0.574 -0.164 -0.539 0.019
RESID 353 (L): 0.904 -0.113 0.773 -0.280 -0.533 0.421
RESID 354 (A): 1.908 0.052 0.636 0.238 -0.407 -0.024
RESID 355 (T): -3.307 -0.055 0.842 -0.270 0.666 -0.071
RESID 356 (E): 0.435 -0.123 -0.219 -0.012 0.097 -0.191
RESID 357 (M): -1.125 0.174 -0.417 -1.187 -0.804 0.082
RESID 358 (M): -0.102 -0.257 0.034 1.720 0.710 -0.499
RESID 359 (S): 0.970 -0.206 0.394 1.410 0.427 1.411
RESID 360 (E): 2.665 ----- ----- -0.170 0.398 -0.190
RESID 361 (Q): ----- 0.035 -0.625 0.449 -0.390 -----
RESID 362 (D): 0.403 0.522 0.427 0.760 0.383 0.111
RESID 363 (G): 1.292 ----- ----- 0.423 ----- -0.058
RESID 364 (Y): ----- -0.099 -0.282 0.999 0.252 0.251
RESID 365 (L): 4.047 -0.057 -0.473 0.434 0.654 -0.062
RESID 366 (A): 0.990 -0.177 0.033 1.098 0.206 0.207
RESID 367 (E): -1.566 0.007 -1.228 -0.040 0.136 -0.252
RESID 368 (S): -0.641 -0.143 -0.122 -0.536 0.174 0.048
RESID 369 (I): -0.675 0.098 0.087 0.644 0.382 0.964
RESID 370 (N): -1.125 -0.074 2.226 0.159 -0.076 0.080
RESID 371 (K): 1.163 0.083 0.586 0.034 -0.621 0.026
RESID 372 (D): 2.676 -0.600 0.439 1.239 0.600 0.105
RESID 373 (I): 2.901 -0.008 0.534 -0.460 -0.447 0.975
RESID 374 (E): 0.341 0.204 0.550 -0.370 -0.392 0.175
RESID 375 (E): 2.118 0.093 -0.251 0.534 -0.306 0.229
RESID 376 (C): -0.892 -0.053 -0.416 0.233 -0.129 0.241
RESID 377 (N): -1.294 -0.074 -0.258 -0.493 0.258 0.451
RESID 378 (A): 0.329 0.064 0.942 0.045 -0.414 0.367
RESID 379 (I): 1.393 -0.299 -0.443 -0.740 -0.051 0.334
RESID 380 (I): 0.150 -0.261 -0.627 -0.377 0.545 0.338
RESID 381 (E): -0.635 -0.019 -0.964 -0.846 0.366 0.195
RESID 382 (Q): -1.246 -0.043 -1.212 -0.631 0.082 -0.235
RESID 383 (F): -0.728 0.284 -1.339 -3.178 -0.119 -0.075
RESID 384 (I): -1.697 -0.042 0.123 -0.879 -0.020 0.266
RESID 385 (D): 1.292 0.070 -0.291 -0.465 -0.189 -0.056
RESID 386 (Y): -0.990 0.159 -0.021 -1.898 -0.950 -0.002
RESID 387 (L): 0.682 -0.285 0.155 0.672 -0.244 -0.065
DATA CS_STAT_INFO N RMS: 1.991 ppm Count: 99 Average Difference: 0.035 +/- 2.001 ppm
DATA CS_STAT_INFO HA RMS: 0.209 ppm Count: 110 Average Difference: -0.009 +/- 0.210 ppm
DATA CS_STAT_INFO C RMS: 0.811 ppm Count: 97 Average Difference: 0.099 +/- 0.809 ppm
DATA CS_STAT_INFO CA RMS: 0.833 ppm Count: 107 Average Difference: 0.051 +/- 0.835 ppm
DATA CS_STAT_INFO CB RMS: 0.601 ppm Count: 102 Average Difference: -0.028 +/- 0.603 ppm
DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 100 Average Difference: -0.154 +/- 0.398 ppm
############################################################################
For conformer 12:
Atom Original Corrected SPARTA Difference
RESID 280 (I): HA 4.190 4.190 3.763 0.427
RESID 280 (I): CA 61.650 61.650 64.425 -2.775
RESID 280 (I): CB 38.520 38.520 37.717 0.803
RESID 281 (T): HA 4.340 4.340 3.950 0.390
RESID 281 (T): CA 62.680 62.680 66.075 -3.394
RESID 281 (T): CB 69.630 69.630 68.486 1.144
RESID 283 (P): HA 4.230 4.230 4.391 -0.161
RESID 283 (P): CA 65.940 65.940 65.767 0.173
RESID 283 (P): CB 30.730 30.730 30.834 -0.104
RESID 284 (I): N 115.670 115.670 118.135 -2.465
RESID 284 (I): HA 3.420 3.420 3.847 -0.427
RESID 284 (I): C 177.820 177.820 178.213 -0.393
RESID 284 (I): CA 65.540 65.540 64.059 1.481
RESID 284 (I): CB 36.810 36.810 36.738 0.072
RESID 284 (I): H 7.300 7.300 7.324 -0.024
RESID 285 (I): N 121.880 121.880 121.204 0.676
RESID 285 (I): HA 3.800 3.800 3.886 -0.086
RESID 285 (I): C 177.690 177.690 179.161 -1.471
RESID 285 (I): CA 62.880 62.880 63.084 -0.204
RESID 285 (I): CB 36.560 36.560 36.477 0.083
RESID 285 (I): H 7.880 7.880 7.683 0.197
RESID 286 (E): N 120.580 120.580 120.126 0.454
RESID 286 (E): HA 4.080 4.080 4.097 -0.017
RESID 286 (E): C 180.980 180.980 179.650 1.330
RESID 286 (E): CA 59.630 59.630 59.811 -0.181
RESID 286 (E): CB 29.550 29.550 29.481 0.069
RESID 286 (E): H 8.450 8.450 8.158 0.292
RESID 287 (L): N 121.340 121.340 119.615 1.725
RESID 287 (L): HA 4.010 4.010 4.060 -0.050
RESID 287 (L): C 178.030 178.030 179.059 -1.029
RESID 287 (L): CA 58.310 58.310 58.160 0.150
RESID 287 (L): CB 42.050 42.050 41.860 0.190
RESID 287 (L): H 8.490 8.490 8.104 0.386
RESID 288 (S): N 117.590 117.590 115.064 2.526
RESID 288 (S): HA 4.190 4.190 4.087 0.103
RESID 288 (S): C 175.660 175.660 176.647 -0.987
RESID 288 (S): CA 61.670 61.670 61.903 -0.233
RESID 288 (S): CB 62.490 62.490 62.618 -0.128
RESID 288 (S): H 8.330 8.330 8.200 0.130
RESID 289 (N): N 119.150 119.150 121.592 -2.442
RESID 289 (N): HA 4.450 4.450 4.691 -0.241
RESID 289 (N): C 178.480 178.480 177.947 0.533
RESID 289 (N): CA 55.870 55.870 55.921 -0.051
RESID 289 (N): CB 38.090 38.090 38.326 -0.236
RESID 289 (N): H 8.650 8.650 8.248 0.402
RESID 290 (T): N 117.650 117.650 117.557 0.093
RESID 290 (T): HA 3.830 3.830 3.981 -0.151
RESID 290 (T): C 175.030 175.030 176.002 -0.972
RESID 290 (T): CA 67.790 67.790 66.838 0.952
RESID 290 (T): CB 68.660 68.660 68.752 -0.092
RESID 290 (T): H 8.040 8.040 7.995 0.045
RESID 291 (A): N 124.470 124.470 123.985 0.485
RESID 291 (A): HA 3.850 3.850 3.904 -0.054
RESID 291 (A): C 178.470 178.470 179.032 -0.562
RESID 291 (A): CA 55.430 55.430 55.241 0.189
RESID 291 (A): CB 17.820 17.820 18.195 -0.375
RESID 291 (A): H 8.530 8.530 7.864 0.666
RESID 292 (D): N 117.560 117.560 118.997 -1.437
RESID 292 (D): HA 4.360 4.360 4.341 0.019
RESID 292 (D): C 178.420 178.420 178.888 -0.468
RESID 292 (D): CA 57.430 57.430 57.438 -0.008
RESID 292 (D): CB 40.130 40.130 40.311 -0.181
RESID 292 (D): H 8.290 8.290 8.012 0.278
RESID 293 (K): N 119.100 119.100 119.885 -0.785
RESID 293 (K): HA 4.010 4.010 4.180 -0.170
RESID 293 (K): C 180.170 180.170 179.117 1.053
RESID 293 (K): CA 59.020 59.020 59.433 -0.413
RESID 293 (K): CB 32.270 32.270 32.464 -0.194
RESID 293 (K): H 7.690 7.690 7.493 0.197
RESID 294 (I): N 122.510 122.510 119.962 2.548
RESID 294 (I): HA 3.690 3.690 4.073 -0.383
RESID 294 (I): C 178.920 178.920 178.744 0.176
RESID 294 (I): CA 64.400 64.400 64.836 -0.436
RESID 294 (I): CB 38.320 38.320 37.920 0.400
RESID 294 (I): H 8.220 8.220 7.689 0.531
RESID 295 (A): N 123.270 123.270 121.962 1.308
RESID 295 (A): HA 3.850 3.850 4.074 -0.224
RESID 295 (A): C 179.390 179.390 178.995 0.395
RESID 295 (A): CA 55.370 55.370 54.822 0.548
RESID 295 (A): CB 17.880 17.880 18.368 -0.488
RESID 295 (A): H 8.580 8.580 7.824 0.756
RESID 296 (E): N 115.530 115.530 116.410 -0.880
RESID 296 (E): HA 4.160 4.160 4.181 -0.021
RESID 296 (E): C 176.560 176.560 177.649 -1.089
RESID 296 (E): CA 56.400 56.400 56.375 0.025
RESID 296 (E): CB 29.830 29.830 29.660 0.171
RESID 296 (E): H 7.680 7.680 7.788 -0.108
RESID 297 (G): N 105.910 105.910 107.877 -1.967
RESID 297 (G): C 174.160 174.160 174.347 -0.187
RESID 297 (G): CA 45.040 45.040 44.627 0.413
RESID 297 (G): H 7.820 7.820 7.941 -0.121
RESID 298 (N): N 120.260 120.260 121.350 -1.090
RESID 298 (N): HA 4.960 4.960 5.019 -0.059
RESID 298 (N): C 174.560 174.560 175.929 -1.369
RESID 298 (N): CA 51.800 51.800 51.813 -0.013
RESID 298 (N): CB 36.750 36.750 37.793 -1.043
RESID 298 (N): H 8.070 8.070 8.086 -0.016
RESID 299 (L): N 119.750 119.750 122.291 -2.541
RESID 299 (L): HA 3.950 3.950 4.034 -0.084
RESID 299 (L): C 176.390 176.390 178.136 -1.746
RESID 299 (L): CA 56.250 56.250 57.493 -1.243
RESID 299 (L): CB 41.260 41.260 41.589 -0.329
RESID 299 (L): H 7.850 7.850 7.612 0.238
RESID 300 (E): N 114.210 114.210 117.791 -3.581
RESID 300 (E): HA 4.230 4.230 4.211 0.019
RESID 300 (E): C 176.050 176.050 176.199 -0.149
RESID 300 (E): CA 55.640 55.640 56.558 -0.918
RESID 300 (E): CB 29.410 29.410 29.428 -0.018
RESID 300 (E): H 7.840 7.840 8.440 -0.600
RESID 301 (A): N 124.010 124.010 124.831 -0.821
RESID 301 (A): HA 3.880 3.880 4.123 -0.243
RESID 301 (A): C 175.390 175.390 176.957 -1.567
RESID 301 (A): CA 52.890 52.890 52.414 0.476
RESID 301 (A): CB 18.570 18.570 19.029 -0.459
RESID 301 (A): H 6.770 6.770 7.311 -0.541
RESID 302 (E): N 120.120 120.120 122.910 -2.790
RESID 302 (E): HA 4.080 4.080 4.240 -0.160
RESID 302 (E): C 176.510 176.510 176.466 0.044
RESID 302 (E): CA 55.150 55.150 56.118 -0.968
RESID 302 (E): CB 30.160 30.160 30.279 -0.118
RESID 302 (E): H 7.880 7.880 8.308 -0.428
RESID 303 (V): N 129.020 129.020 124.736 4.284
RESID 303 (V): HA 4.230 4.230 4.158 0.072
RESID 303 (V): CA 60.440 60.440 61.013 -0.573
RESID 303 (V): CB 31.760 31.760 31.827 -0.067
RESID 303 (V): H 8.890 8.890 8.085 0.805
RESID 304 (P): HA 4.400 4.400 4.591 -0.191
RESID 304 (P): CA 62.790 62.790 62.259 0.531
RESID 304 (P): CB 32.120 32.120 32.814 -0.694
RESID 305 (H): N 103.640 103.640 112.768 -9.128
RESID 305 (H): HA 4.210 4.210 4.213 -0.003
RESID 305 (H): C 175.590 175.590 176.998 -1.408
RESID 305 (H): CA 57.950 57.950 57.433 0.517
RESID 305 (H): CB 27.910 27.910 27.564 0.346
RESID 305 (H): H 7.780 7.780 8.335 -0.555
RESID 306 (Q): N 114.840 114.840 118.256 -3.416
RESID 306 (Q): HA 3.990 3.990 4.128 -0.138
RESID 306 (Q): C 176.290 176.290 176.639 -0.349
RESID 306 (Q): CA 58.680 58.680 58.173 0.507
RESID 306 (Q): CB 30.630 30.630 28.783 1.847
RESID 306 (Q): H 8.010 8.010 8.652 -0.642
RESID 307 (N): N 113.230 113.230 114.857 -1.627
RESID 307 (N): HA 4.640 4.640 4.626 0.014
RESID 307 (N): C 175.610 175.610 175.642 -0.032
RESID 307 (N): CA 52.800 52.800 53.283 -0.483
RESID 307 (N): CB 37.630 37.630 38.658 -1.028
RESID 307 (N): H 8.360 8.360 8.146 0.214
RESID 308 (R): N 119.580 119.580 121.184 -1.604
RESID 308 (R): HA 4.140 4.140 4.324 -0.184
RESID 308 (R): CA 56.950 56.950 56.615 0.335
RESID 308 (R): CB 33.030 33.030 30.889 2.141
RESID 308 (R): H 7.160 7.160 7.381 -0.221
RESID 309 (A): HA 4.530 4.530 4.297 0.233
RESID 309 (A): C 176.610 176.610 176.708 -0.098
RESID 309 (A): CA 51.650 51.650 52.361 -0.711
RESID 309 (A): CB 18.830 18.830 19.203 -0.372
RESID 310 (D): N 117.680 117.680 118.858 -1.178
RESID 310 (D): HA 4.660 4.660 4.637 0.023
RESID 310 (D): C 176.740 176.740 177.085 -0.345
RESID 310 (D): CA 52.240 52.240 52.901 -0.661
RESID 310 (D): CB 41.580 41.580 40.643 0.937
RESID 310 (D): H 7.460 7.460 7.696 -0.236
RESID 311 (E): N 118.110 118.110 117.338 0.772
RESID 311 (E): HA 3.870 3.870 4.065 -0.195
RESID 311 (E): C 177.440 177.440 178.378 -0.938
RESID 311 (E): CA 60.460 60.460 59.758 0.702
RESID 311 (E): CB 27.660 27.660 29.361 -1.701
RESID 311 (E): H 9.910 9.910 8.672 1.238
RESID 312 (I): N 118.790 118.790 119.370 -0.580
RESID 312 (I): HA 3.570 3.570 3.879 -0.309
RESID 312 (I): C 177.460 177.460 178.150 -0.690
RESID 312 (I): CA 63.170 63.170 62.699 0.471
RESID 312 (I): CB 35.770 35.770 36.585 -0.815
RESID 312 (I): H 7.420 7.420 7.570 -0.150
RESID 313 (G): N 108.320 108.320 109.287 -0.967
RESID 313 (G): C 176.200 176.200 176.183 0.017
RESID 313 (G): CA 47.090 47.090 47.353 -0.264
RESID 313 (G): H 7.510 7.510 7.907 -0.397
RESID 314 (I): N 121.890 121.890 122.565 -0.675
RESID 314 (I): HA 3.630 3.630 3.689 -0.059
RESID 314 (I): C 179.070 179.070 177.552 1.518
RESID 314 (I): CA 64.750 64.750 65.008 -0.258
RESID 314 (I): CB 37.610 37.610 37.976 -0.366
RESID 314 (I): H 7.390 7.390 7.724 -0.334
RESID 315 (L): N 121.370 121.370 121.459 -0.089
RESID 315 (L): HA 4.120 4.120 4.078 0.042
RESID 315 (L): C 178.560 178.560 178.241 0.319
RESID 315 (L): CA 57.620 57.620 57.780 -0.160
RESID 315 (L): CB 41.490 41.490 41.581 -0.091
RESID 315 (L): H 7.770 7.770 7.868 -0.098
RESID 316 (A): N 123.480 123.480 121.721 1.759
RESID 316 (A): HA 3.840 3.840 3.934 -0.094
RESID 316 (A): C 179.700 179.700 179.485 0.215
RESID 316 (A): CA 56.180 56.180 55.517 0.663
RESID 316 (A): CB 19.870 19.870 18.336 1.534
RESID 316 (A): H 9.020 9.020 8.066 0.954
RESID 317 (K): N 116.890 116.890 118.476 -1.586
RESID 317 (K): HA 3.900 3.900 3.993 -0.093
RESID 317 (K): C 179.730 179.730 179.159 0.571
RESID 317 (K): CA 60.430 60.430 59.484 0.946
RESID 317 (K): H 8.320 8.320 8.030 0.290
RESID 318 (S): N 119.130 119.130 115.736 3.394
RESID 318 (S): HA 4.340 4.340 4.208 0.132
RESID 318 (S): C 177.430 177.430 176.593 0.837
RESID 318 (S): CA 62.630 62.630 61.801 0.829
RESID 318 (S): CB 63.050 63.050 62.780 0.270
RESID 318 (S): H 8.060 8.060 8.053 0.007
RESID 319 (I): N 124.020 124.020 122.807 1.213
RESID 319 (I): HA 3.640 3.640 3.663 -0.023
RESID 319 (I): C 177.190 177.190 177.898 -0.708
RESID 319 (I): CA 65.020 65.020 65.172 -0.152
RESID 319 (I): CB 36.790 36.790 37.634 -0.844
RESID 319 (I): H 8.250 8.250 7.639 0.611
RESID 320 (E): N 123.090 123.090 120.607 2.483
RESID 320 (E): HA 4.600 4.600 3.956 0.644
RESID 320 (E): C 178.190 178.190 178.664 -0.474
RESID 320 (E): CA 58.430 58.430 59.448 -1.018
RESID 320 (E): CB 27.700 27.700 29.214 -1.514
RESID 320 (E): H 8.390 8.390 8.072 0.318
RESID 321 (R): N 119.760 119.760 119.201 0.559
RESID 321 (R): HA 3.930 3.930 4.050 -0.120
RESID 321 (R): C 179.950 179.950 179.074 0.876
RESID 321 (R): CA 60.440 60.440 59.407 1.033
RESID 321 (R): CB 29.770 29.770 30.163 -0.393
RESID 321 (R): H 8.000 8.000 7.833 0.167
RESID 322 (L): N 121.360 121.360 119.340 2.020
RESID 322 (L): HA 4.020 4.020 4.060 -0.040
RESID 322 (L): C 178.040 178.040 179.052 -1.012
RESID 322 (L): CA 58.550 58.550 57.907 0.643
RESID 322 (L): CB 41.650 41.650 41.600 0.050
RESID 322 (L): H 7.870 7.870 7.864 0.006
RESID 323 (R): N 121.390 121.390 119.414 1.976
RESID 323 (R): HA 3.690 3.690 3.923 -0.233
RESID 323 (R): C 178.120 178.120 178.314 -0.194
RESID 323 (R): CA 60.630 60.630 59.755 0.875
RESID 323 (R): CB 30.230 30.230 29.966 0.264
RESID 323 (R): H 8.730 8.730 7.862 0.868
RESID 324 (R): N 116.720 116.720 119.046 -2.326
RESID 324 (R): HA 3.840 3.840 4.002 -0.162
RESID 324 (R): C 179.060 179.060 178.474 0.586
RESID 324 (R): CA 59.930 59.930 59.726 0.204
RESID 324 (R): CB 29.830 29.830 30.170 -0.340
RESID 324 (R): H 8.550 8.550 8.132 0.418
RESID 325 (S): N 117.600 117.600 116.516 1.084
RESID 325 (S): HA 4.120 4.120 4.153 -0.033
RESID 325 (S): C 176.050 176.050 176.782 -0.732
RESID 325 (S): CA 62.630 62.630 61.964 0.666
RESID 325 (S): CB 62.950 62.950 62.985 -0.035
RESID 325 (S): H 8.170 8.170 7.757 0.413
RESID 326 (L): N 123.730 123.730 122.216 1.514
RESID 326 (L): HA 3.990 3.990 3.971 0.019
RESID 326 (L): C 177.380 177.380 178.528 -1.148
RESID 326 (L): CA 58.580 58.580 57.969 0.611
RESID 326 (L): CB 42.190 42.190 41.647 0.543
RESID 326 (L): H 8.190 8.190 7.798 0.392
RESID 327 (K): N 119.170 119.170 119.209 -0.039
RESID 327 (K): HA 3.860 3.860 3.858 0.002
RESID 327 (K): C 179.050 179.050 178.910 0.140
RESID 327 (K): CA 59.700 59.700 59.760 -0.060
RESID 327 (K): CB 32.020 32.020 32.244 -0.224
RESID 327 (K): H 8.580 8.580 7.929 0.651
RESID 328 (Q): N 118.180 118.180 119.329 -1.149
RESID 328 (Q): HA 4.080 4.080 4.090 -0.010
RESID 328 (Q): C 177.960 177.960 178.444 -0.484
RESID 328 (Q): CA 58.690 58.690 58.799 -0.109
RESID 328 (Q): CB 28.450 28.450 28.397 0.053
RESID 328 (Q): H 8.080 8.080 7.887 0.193
RESID 329 (L): N 118.740 118.740 119.919 -1.179
RESID 329 (L): HA 4.150 4.150 4.186 -0.036
RESID 329 (L): C 179.580 179.580 179.033 0.547
RESID 329 (L): CA 58.080 58.080 57.717 0.363
RESID 329 (L): CB 42.620 42.620 41.798 0.822
RESID 329 (L): H 7.680 7.680 7.952 -0.272
RESID 330 (A): N 123.330 123.330 122.034 1.296
RESID 330 (A): HA 4.050 4.050 3.924 0.126
RESID 330 (A): C 180.530 180.530 179.432 1.098
RESID 330 (A): CA 55.630 55.630 55.471 0.159
RESID 330 (A): CB 18.320 18.320 18.025 0.295
RESID 330 (A): H 8.390 8.390 7.970 0.420
RESID 331 (D): N 121.350 121.350 119.158 2.192
RESID 331 (D): HA 4.420 4.420 4.376 0.044
RESID 331 (D): C 179.100 179.100 178.544 0.556
RESID 331 (D): CA 57.430 57.430 57.260 0.170
RESID 331 (D): CB 39.630 39.630 40.194 -0.564
RESID 331 (D): H 8.820 8.820 8.051 0.769
RESID 332 (D): N 121.570 121.570 120.172 1.398
RESID 332 (D): HA 4.490 4.490 4.359 0.131
RESID 332 (D): C 179.080 179.080 178.574 0.506
RESID 332 (D): CA 57.380 57.380 57.261 0.119
RESID 332 (D): CB 40.440 40.440 40.453 -0.013
RESID 332 (D): H 8.420 8.420 8.186 0.234
RESID 333 (R): N 120.250 120.250 120.167 0.083
RESID 333 (R): HA 3.940 3.940 3.978 -0.038
RESID 333 (R): C 177.770 177.770 178.554 -0.784
RESID 333 (R): CA 58.790 58.790 59.746 -0.956
RESID 333 (R): CB 30.300 30.300 30.396 -0.096
RESID 333 (R): H 7.900 7.900 7.799 0.101
RESID 334 (T): N 115.160 115.160 114.766 0.394
RESID 334 (T): HA 3.960 3.960 4.103 -0.143
RESID 334 (T): C 176.690 176.690 176.705 -0.015
RESID 334 (T): CA 66.430 66.430 65.958 0.472
RESID 334 (T): CB 68.720 68.720 68.106 0.615
RESID 334 (T): H 7.940 7.940 7.640 0.300
RESID 335 (L): N 123.040 123.040 121.952 1.088
RESID 335 (L): HA 4.070 4.070 3.976 0.094
RESID 335 (L): C 180.040 180.040 178.920 1.120
RESID 335 (L): CA 57.690 57.690 57.811 -0.121
RESID 335 (L): CB 41.810 41.810 41.636 0.174
RESID 335 (L): H 7.860 7.860 7.724 0.136
RESID 336 (L): N 121.600 121.600 120.347 1.253
RESID 336 (L): HA 4.020 4.020 3.889 0.132
RESID 336 (L): C 179.360 179.360 178.387 0.973
RESID 336 (L): CA 57.900 57.900 58.245 -0.345
RESID 336 (L): CB 41.970 41.970 41.863 0.107
RESID 336 (L): H 8.180 8.180 8.105 0.075
RESID 337 (M): N 116.900 116.900 118.518 -1.618
RESID 337 (M): HA 4.110 4.110 3.863 0.247
RESID 337 (M): C 179.750 179.750 177.946 1.804
RESID 337 (M): CA 57.850 57.850 59.140 -1.290
RESID 337 (M): CB 32.200 32.200 32.427 -0.227
RESID 337 (M): H 8.160 8.160 7.668 0.492
RESID 338 (A): N 122.990 122.990 120.911 2.079
RESID 338 (A): HA 4.110 4.110 4.088 0.022
RESID 338 (A): C 180.420 180.420 179.622 0.798
RESID 338 (A): CA 55.270 55.270 55.084 0.186
RESID 338 (A): CB 17.960 17.960 18.223 -0.263
RESID 338 (A): H 8.090 8.090 7.691 0.399
RESID 339 (G): N 106.980 106.980 106.998 -0.018
RESID 339 (G): C 175.240 175.240 176.197 -0.957
RESID 339 (G): CA 47.190 47.190 47.109 0.081
RESID 339 (G): H 8.070 8.070 7.925 0.145
RESID 340 (V): N 120.660 120.660 122.361 -1.701
RESID 340 (V): HA 3.780 3.780 3.566 0.214
RESID 340 (V): C 176.960 176.960 178.015 -1.055
RESID 340 (V): CA 65.620 65.620 66.150 -0.530
RESID 340 (V): CB 31.690 31.690 31.610 0.080
RESID 340 (V): H 8.100 8.100 7.835 0.265
RESID 341 (S): N 112.150 112.150 115.610 -3.460
RESID 341 (S): HA 4.000 4.000 3.974 0.026
RESID 341 (S): C 175.860 175.860 176.749 -0.889
RESID 341 (S): CA 61.240 61.240 61.616 -0.376
RESID 341 (S): CB 63.260 63.260 63.144 0.116
RESID 341 (S): H 7.810 7.810 7.892 -0.082
RESID 342 (H): N 118.910 118.910 121.949 -3.039
RESID 342 (H): HA 4.440 4.440 4.247 0.193
RESID 342 (H): C 177.780 177.780 178.071 -0.291
RESID 342 (H): CA 59.160 59.160 59.913 -0.753
RESID 342 (H): CB 30.400 30.400 29.939 0.462
RESID 342 (H): H 7.830 7.830 7.954 -0.124
RESID 343 (D): N 120.590 120.590 120.124 0.466
RESID 343 (D): HA 4.440 4.440 4.327 0.113
RESID 343 (D): C 178.470 178.470 178.838 -0.368
RESID 343 (D): CA 57.500 57.500 57.188 0.312
RESID 343 (D): CB 39.880 39.880 40.389 -0.509
RESID 343 (D): H 8.580 8.580 8.019 0.561
RESID 344 (L): N 117.900 117.900 119.926 -2.026
RESID 344 (L): HA 4.190 4.190 3.995 0.195
RESID 344 (L): C 177.010 177.010 178.499 -1.489
RESID 344 (L): CA 56.810 56.810 57.258 -0.447
RESID 344 (L): CB 43.300 43.300 41.669 1.631
RESID 344 (L): H 8.300 8.300 7.918 0.382
RESID 345 (R): N 114.380 114.380 118.677 -4.297
RESID 345 (R): HA 3.930 3.930 3.932 -0.002
RESID 345 (R): C 178.840 178.840 177.999 0.841
RESID 345 (R): CA 59.420 59.420 59.159 0.261
RESID 345 (R): CB 30.210 30.210 29.593 0.617
RESID 345 (R): H 7.280 7.280 7.921 -0.641
RESID 346 (T): N 115.370 115.370 115.733 -0.363
RESID 346 (T): HA 4.060 4.060 4.111 -0.051
RESID 346 (T): CA 68.800 68.800 68.551 0.249
RESID 346 (T): CB 66.590 66.590 66.755 -0.165
RESID 346 (T): H 7.540 7.540 7.593 -0.053
RESID 347 (P): HA 4.090 4.090 4.253 -0.163
RESID 347 (P): CA 65.860 65.860 65.767 0.093
RESID 347 (P): CB 31.380 31.380 31.281 0.099
RESID 348 (L): N 114.830 114.830 118.904 -4.074
RESID 348 (L): HA 3.950 3.950 3.902 0.048
RESID 348 (L): C 179.120 179.120 179.173 -0.053
RESID 348 (L): CA 58.450 58.450 58.181 0.269
RESID 348 (L): CB 41.320 41.320 41.543 -0.223
RESID 348 (L): H 6.970 6.970 7.733 -0.763
RESID 349 (T): N 116.230 116.230 115.204 1.026
RESID 349 (T): HA 3.880 3.880 3.883 -0.003
RESID 349 (T): C 176.100 176.100 176.826 -0.726
RESID 349 (T): CA 66.760 66.760 66.974 -0.214
RESID 349 (T): CB 68.770 68.770 68.420 0.350
RESID 349 (T): H 8.090 8.090 7.975 0.115
RESID 350 (R): N 121.190 121.190 121.357 -0.167
RESID 350 (R): HA 3.970 3.970 4.003 -0.033
RESID 350 (R): C 180.130 180.130 178.760 1.370
RESID 350 (R): CA 61.030 61.030 59.624 1.406
RESID 350 (R): CB 31.080 31.080 30.027 1.052
RESID 350 (R): H 7.570 7.570 7.596 -0.026
RESID 351 (I): N 122.150 122.150 120.187 1.963
RESID 351 (I): HA 3.700 3.700 3.643 0.057
RESID 351 (I): C 177.070 177.070 177.766 -0.696
RESID 351 (I): CA 65.560 65.560 65.261 0.299
RESID 351 (I): CB 37.650 37.650 37.509 0.141
RESID 351 (I): H 8.060 8.060 7.921 0.139
RESID 352 (R): N 120.120 120.120 120.477 -0.357
RESID 352 (R): HA 3.930 3.930 4.024 -0.094
RESID 352 (R): C 179.580 179.580 178.992 0.588
RESID 352 (R): CA 59.340 59.340 59.497 -0.157
RESID 352 (R): CB 29.690 29.690 30.222 -0.532
RESID 352 (R): H 7.700 7.700 7.757 -0.057
RESID 353 (L): N 119.970 119.970 119.092 0.878
RESID 353 (L): HA 4.000 4.000 4.120 -0.120
RESID 353 (L): C 179.600 179.600 178.946 0.654
RESID 353 (L): CA 57.910 57.910 57.426 0.484
RESID 353 (L): CB 41.430 41.430 41.179 0.251
RESID 353 (L): H 8.260 8.260 7.799 0.461
RESID 354 (A): N 122.390 122.390 120.750 1.640
RESID 354 (A): HA 4.070 4.070 4.020 0.050
RESID 354 (A): C 180.620 180.620 179.493 1.127
RESID 354 (A): CA 55.270 55.270 54.943 0.327
RESID 354 (A): CB 18.030 18.030 18.704 -0.674
RESID 354 (A): H 7.850 7.850 7.921 -0.072
RESID 355 (T): N 107.540 107.540 110.061 -2.521
RESID 355 (T): HA 3.990 3.990 4.045 -0.055
RESID 355 (T): C 177.250 177.250 176.839 0.411
RESID 355 (T): CA 64.970 64.970 65.356 -0.386
RESID 355 (T): CB 69.020 69.020 68.620 0.400
RESID 355 (T): H 7.930 7.930 8.130 -0.200
RESID 356 (E): N 120.380 120.380 119.747 0.633
RESID 356 (E): HA 4.090 4.090 4.257 -0.167
RESID 356 (E): C 177.280 177.280 177.306 -0.026
RESID 356 (E): CA 58.020 58.020 57.687 0.333
RESID 356 (E): CB 29.490 29.490 29.186 0.303
RESID 356 (E): H 7.380 7.380 7.558 -0.178
RESID 357 (M): N 115.510 115.510 116.804 -1.294
RESID 357 (M): HA 4.480 4.480 4.309 0.171
RESID 357 (M): C 176.140 176.140 176.560 -0.420
RESID 357 (M): CA 54.810 54.810 55.847 -1.037
RESID 357 (M): CB 32.660 32.660 33.437 -0.777
RESID 357 (M): H 7.480 7.480 7.264 0.216
RESID 358 (M): N 119.530 119.530 119.379 0.151
RESID 358 (M): HA 4.020 4.020 4.279 -0.259
RESID 358 (M): C 175.670 175.670 176.063 -0.393
RESID 358 (M): CA 57.430 57.430 55.802 1.628
RESID 358 (M): CB 33.860 33.860 32.995 0.866
RESID 358 (M): H 7.010 7.010 7.490 -0.480
RESID 359 (S): N 119.110 119.110 118.230 0.880
RESID 359 (S): HA 4.300 4.300 4.554 -0.254
RESID 359 (S): C 176.160 176.160 175.632 0.528
RESID 359 (S): CA 59.170 59.170 58.076 1.094
RESID 359 (S): CB 64.540 64.540 64.154 0.386
RESID 359 (S): H 9.630 9.630 8.199 1.431
RESID 360 (E): N 124.090 124.090 121.411 2.679
RESID 360 (E): CA 58.880 58.880 59.089 -0.209
RESID 360 (E): CB 29.560 29.560 29.474 0.086
RESID 360 (E): H 8.810 8.810 9.017 -0.207
RESID 361 (Q): HA 4.220 4.220 4.145 0.075
RESID 361 (Q): C 176.370 176.370 177.135 -0.765
RESID 361 (Q): CA 58.440 58.440 58.093 0.347
RESID 361 (Q): CB 28.290 28.290 28.804 -0.514
RESID 362 (D): N 118.700 118.700 117.270 1.430
RESID 362 (D): HA 5.070 5.070 4.649 0.421
RESID 362 (D): C 176.740 176.740 176.695 0.045
RESID 362 (D): CA 53.710 53.710 53.035 0.675
RESID 362 (D): CB 40.980 40.980 40.660 0.320
RESID 362 (D): H 7.640 7.640 7.677 -0.037
RESID 363 (G): N 110.410 110.410 109.086 1.324
RESID 363 (G): CA 47.890 47.890 47.454 0.436
RESID 363 (G): H 7.940 7.940 8.133 -0.193
RESID 364 (Y): HA 4.430 4.430 4.287 0.143
RESID 364 (Y): C 177.600 177.600 177.628 -0.028
RESID 364 (Y): CA 59.970 59.970 58.876 1.094
RESID 364 (Y): CB 37.100 37.100 37.100 0.000
RESID 364 (Y): H 8.470 8.470 8.352 0.118
RESID 365 (L): N 124.000 124.000 119.775 4.225
RESID 365 (L): HA 3.920 3.920 3.927 -0.007
RESID 365 (L): C 178.180 178.180 178.509 -0.329
RESID 365 (L): CA 57.050 57.050 56.506 0.544
RESID 365 (L): CB 41.930 41.930 41.324 0.606
RESID 365 (L): H 7.080 7.080 6.765 0.315
RESID 366 (A): N 123.150 123.150 122.536 0.614
RESID 366 (A): HA 3.790 3.790 3.971 -0.181
RESID 366 (A): C 179.610 179.610 179.657 -0.047
RESID 366 (A): CA 55.910 55.910 54.871 1.039
RESID 366 (A): CB 18.450 18.450 18.352 0.098
RESID 366 (A): H 7.880 7.880 7.524 0.356
RESID 367 (E): N 116.750 116.750 117.858 -1.108
RESID 367 (E): HA 4.010 4.010 3.962 0.048
RESID 367 (E): C 177.910 177.910 179.028 -1.118
RESID 367 (E): CA 59.420 59.420 59.558 -0.138
RESID 367 (E): CB 29.620 29.620 29.422 0.198
RESID 367 (E): H 8.100 8.100 8.758 -0.658
RESID 368 (S): N 115.480 115.480 114.868 0.612
RESID 368 (S): HA 4.060 4.060 4.190 -0.130
RESID 368 (S): C 176.360 176.360 176.410 -0.050
RESID 368 (S): CA 61.610 61.610 61.640 -0.030
RESID 368 (S): CB 63.080 63.080 62.899 0.181
RESID 368 (S): H 7.520 7.520 7.439 0.081
RESID 369 (I): N 121.710 121.710 121.941 -0.231
RESID 369 (I): HA 4.000 4.000 3.610 0.390
RESID 369 (I): C 178.000 178.000 177.788 0.212
RESID 369 (I): CA 65.470 65.470 64.942 0.528
RESID 369 (I): CB 38.030 38.030 37.662 0.368
RESID 369 (I): H 8.400 8.400 7.436 0.964
RESID 370 (N): N 117.810 117.810 118.311 -0.501
RESID 370 (N): HA 4.290 4.290 4.407 -0.117
RESID 370 (N): C 179.730 179.730 177.344 2.386
RESID 370 (N): CA 57.340 57.340 56.184 1.156
RESID 370 (N): CB 38.280 38.280 37.874 0.406
RESID 370 (N): H 8.270 8.270 8.089 0.181
RESID 371 (K): N 121.220 121.220 121.008 0.212
RESID 371 (K): HA 4.090 4.090 4.019 0.071
RESID 371 (K): C 179.250 179.250 178.419 0.831
RESID 371 (K): CA 59.650 59.650 59.514 0.136
RESID 371 (K): CB 31.730 31.730 32.333 -0.603
RESID 371 (K): H 7.960 7.960 7.924 0.036
RESID 372 (D): N 122.870 122.870 119.835 3.035
RESID 372 (D): HA 4.060 4.060 4.424 -0.364
RESID 372 (D): C 179.300 179.300 178.824 0.476
RESID 372 (D): CA 58.400 58.400 57.845 0.555
RESID 372 (D): CB 41.130 41.130 40.460 0.670
RESID 372 (D): H 7.920 7.920 7.734 0.186
RESID 373 (I): N 123.090 123.090 120.099 2.991
RESID 373 (I): HA 3.620 3.620 3.621 -0.001
RESID 373 (I): C 178.330 178.330 177.610 0.720
RESID 373 (I): CA 65.080 65.080 65.426 -0.346
RESID 373 (I): CB 37.260 37.260 37.810 -0.551
RESID 373 (I): H 8.720 8.720 7.664 1.056
RESID 374 (E): N 120.550 120.550 120.234 0.316
RESID 374 (E): HA 4.120 4.120 3.873 0.247
RESID 374 (E): C 179.740 179.740 178.571 1.169
RESID 374 (E): CA 59.570 59.570 60.014 -0.444
RESID 374 (E): CB 28.910 28.910 29.374 -0.464
RESID 374 (E): H 8.100 8.100 7.793 0.307
RESID 375 (E): N 122.040 122.040 119.815 2.225
RESID 375 (E): HA 4.140 4.140 4.036 0.104
RESID 375 (E): C 178.810 178.810 178.965 -0.155
RESID 375 (E): CA 59.830 59.830 59.371 0.459
RESID 375 (E): CB 29.220 29.220 29.651 -0.430
RESID 375 (E): H 8.060 8.060 7.755 0.305
RESID 376 (C): N 117.330 117.330 117.529 -0.199
RESID 376 (C): HA 3.960 3.960 4.089 -0.129
RESID 376 (C): C 176.540 176.540 177.093 -0.553
RESID 376 (C): CA 64.510 64.510 64.580 -0.070
RESID 376 (C): CB 27.270 27.270 27.112 0.158
RESID 376 (C): H 8.130 8.130 7.987 0.143
RESID 377 (N): N 117.140 117.140 118.170 -1.030
RESID 377 (N): HA 4.290 4.290 4.401 -0.111
RESID 377 (N): C 176.980 176.980 176.882 0.098
RESID 377 (N): CA 56.460 56.460 56.408 0.052
RESID 377 (N): CB 38.440 38.440 38.396 0.044
RESID 377 (N): H 8.430 8.430 8.093 0.337
RESID 378 (A): N 123.350 123.350 122.878 0.472
RESID 378 (A): HA 4.130 4.130 4.056 0.074
RESID 378 (A): C 180.510 180.510 179.725 0.785
RESID 378 (A): CA 55.120 55.120 55.144 -0.024
RESID 378 (A): CB 17.960 17.960 18.318 -0.358
RESID 378 (A): H 8.130 8.130 7.824 0.306
RESID 379 (I): N 120.880 120.880 119.008 1.872
RESID 379 (I): HA 3.680 3.680 3.630 0.050
RESID 379 (I): C 178.260 178.260 178.145 0.115
RESID 379 (I): CA 64.860 64.860 65.645 -0.785
RESID 379 (I): CB 38.080 38.080 37.962 0.118
RESID 379 (I): H 8.010 8.010 7.612 0.398
RESID 380 (I): N 119.970 119.970 120.058 -0.088
RESID 380 (I): HA 3.430 3.430 3.719 -0.289
RESID 380 (I): C 177.660 177.660 178.244 -0.584
RESID 380 (I): CA 65.490 65.490 65.884 -0.394
RESID 380 (I): CB 38.060 38.060 37.569 0.491
RESID 380 (I): H 8.060 8.060 7.762 0.298
RESID 381 (E): N 118.640 118.640 118.703 -0.063
RESID 381 (E): HA 3.970 3.970 3.969 0.001
RESID 381 (E): C 178.440 178.440 179.206 -0.766
RESID 381 (E): CA 59.260 59.260 59.731 -0.471
RESID 381 (E): CB 29.570 29.570 28.990 0.580
RESID 381 (E): H 8.140 8.140 8.096 0.044
RESID 382 (Q): N 117.770 117.770 119.616 -1.846
RESID 382 (Q): HA 4.040 4.040 4.052 -0.012
RESID 382 (Q): C 177.550 177.550 178.516 -0.966
RESID 382 (Q): CA 58.170 58.170 58.990 -0.820
RESID 382 (Q): CB 28.770 28.770 28.546 0.224
RESID 382 (Q): H 7.710 7.710 7.901 -0.191
RESID 383 (F): N 118.750 118.750 118.890 -0.140
RESID 383 (F): HA 4.490 4.490 4.173 0.317
RESID 383 (F): C 176.570 176.570 178.137 -1.567
RESID 383 (F): CA 59.360 59.360 62.442 -3.082
RESID 383 (F): CB 38.760 38.760 38.885 -0.124
RESID 383 (F): H 7.880 7.880 7.808 0.072
RESID 384 (I): N 118.200 118.200 119.245 -1.045
RESID 384 (I): HA 3.720 3.720 3.826 -0.106
RESID 384 (I): C 177.450 177.450 177.274 0.176
RESID 384 (I): CA 64.280 64.280 65.127 -0.847
RESID 384 (I): CB 37.870 37.870 38.018 -0.148
RESID 384 (I): H 7.950 7.950 7.817 0.133
RESID 385 (D): N 119.750 119.750 118.198 1.552
RESID 385 (D): HA 4.440 4.440 4.393 0.047
RESID 385 (D): C 177.620 177.620 177.722 -0.102
RESID 385 (D): CA 56.500 56.500 56.530 -0.030
RESID 385 (D): CB 40.860 40.860 41.422 -0.562
RESID 385 (D): H 7.840 7.840 7.870 -0.030
RESID 386 (Y): N 118.370 118.370 119.006 -0.636
RESID 386 (Y): HA 4.430 4.430 4.250 0.180
RESID 386 (Y): C 176.320 176.320 176.138 0.182
RESID 386 (Y): CA 58.940 58.940 60.641 -1.701
RESID 386 (Y): CB 38.440 38.440 39.254 -0.814
RESID 386 (Y): H 7.760 7.760 7.805 -0.045
RESID 387 (L): N 119.730 119.730 119.398 0.332
RESID 387 (L): HA 4.230 4.230 4.482 -0.252
RESID 387 (L): C 175.900 175.900 176.137 -0.237
RESID 387 (L): CA 55.090 55.090 54.386 0.704
RESID 387 (L): CB 42.670 42.670 43.033 -0.363
RESID 387 (L): H 7.660 7.660 7.650 0.010
N HA C CA CB H
RESID 281 (T): ----- 0.390 ----- -3.394 1.144 -----
RESID 283 (P): ----- -0.161 ----- 0.173 -0.104 -----
RESID 284 (I): -2.465 -0.427 -0.393 1.481 0.072 -0.024
RESID 285 (I): 0.676 -0.086 -1.471 -0.204 0.083 0.197
RESID 286 (E): 0.454 -0.017 1.330 -0.181 0.069 0.292
RESID 287 (L): 1.725 -0.050 -1.029 0.150 0.190 0.386
RESID 288 (S): 2.526 0.103 -0.987 -0.233 -0.128 0.130
RESID 289 (N): -2.442 -0.241 0.533 -0.051 -0.236 0.402
RESID 290 (T): 0.093 -0.151 -0.972 0.952 -0.092 0.045
RESID 291 (A): 0.485 -0.054 -0.562 0.189 -0.375 0.666
RESID 292 (D): -1.437 0.019 -0.468 -0.008 -0.181 0.278
RESID 293 (K): -0.785 -0.170 1.053 -0.413 -0.194 0.197
RESID 294 (I): 2.548 -0.383 0.176 -0.436 0.400 0.531
RESID 295 (A): 1.308 -0.224 0.395 0.548 -0.488 0.756
RESID 296 (E): -0.880 -0.021 -1.089 0.025 0.171 -0.108
RESID 297 (G): -1.967 ----- -0.187 0.413 ----- -0.121
RESID 298 (N): -1.090 -0.059 -1.369 -0.013 -1.043 -0.016
RESID 299 (L): -2.541 -0.084 -1.746 -1.243 -0.329 0.238
RESID 300 (E): -3.581 0.019 -0.149 -0.918 -0.018 -0.600
RESID 301 (A): -0.821 -0.243 -1.567 0.476 -0.459 -0.541
RESID 302 (E): -2.790 -0.160 0.044 -0.968 -0.118 -0.428
RESID 303 (V): 4.284 0.072 ----- -0.573 -0.067 0.805
RESID 304 (P): ----- -0.191 ----- 0.531 -0.694 -----
RESID 305 (H): -9.128 -0.003 -1.408 0.517 0.346 -0.555
RESID 306 (Q): -3.416 -0.138 -0.349 0.507 1.847 -0.642
RESID 307 (N): -1.627 0.014 -0.032 -0.483 -1.028 0.214
RESID 308 (R): -1.604 -0.184 ----- 0.335 2.141 -0.221
RESID 309 (A): ----- 0.233 -0.098 -0.711 -0.372 -----
RESID 310 (D): -1.178 0.023 -0.345 -0.661 0.937 -0.236
RESID 311 (E): 0.772 -0.195 -0.938 0.702 -1.701 1.238
RESID 312 (I): -0.580 -0.309 -0.690 0.471 -0.815 -0.150
RESID 313 (G): -0.967 ----- 0.017 -0.264 ----- -0.397
RESID 314 (I): -0.675 -0.059 1.518 -0.258 -0.366 -0.334
RESID 315 (L): -0.089 0.042 0.319 -0.160 -0.091 -0.098
RESID 316 (A): 1.759 -0.094 0.215 0.663 1.534 0.954
RESID 317 (K): -1.586 -0.093 0.571 0.946 ----- 0.290
RESID 318 (S): 3.394 0.132 0.837 0.829 0.270 0.007
RESID 319 (I): 1.213 -0.023 -0.708 -0.152 -0.844 0.611
RESID 320 (E): 2.483 0.644 -0.474 -1.018 -1.514 0.318
RESID 321 (R): 0.559 -0.120 0.876 1.033 -0.393 0.167
RESID 322 (L): 2.020 -0.040 -1.012 0.643 0.050 0.006
RESID 323 (R): 1.976 -0.233 -0.194 0.875 0.264 0.868
RESID 324 (R): -2.326 -0.162 0.586 0.204 -0.340 0.418
RESID 325 (S): 1.084 -0.033 -0.732 0.666 -0.035 0.413
RESID 326 (L): 1.514 0.019 -1.148 0.611 0.543 0.392
RESID 327 (K): -0.039 0.002 0.140 -0.060 -0.224 0.651
RESID 328 (Q): -1.149 -0.010 -0.484 -0.109 0.053 0.193
RESID 329 (L): -1.179 -0.036 0.547 0.363 0.822 -0.272
RESID 330 (A): 1.296 0.126 1.098 0.159 0.295 0.420
RESID 331 (D): 2.192 0.044 0.556 0.170 -0.564 0.769
RESID 332 (D): 1.398 0.131 0.506 0.119 -0.013 0.234
RESID 333 (R): 0.083 -0.038 -0.784 -0.956 -0.096 0.101
RESID 334 (T): 0.394 -0.143 -0.015 0.472 0.615 0.300
RESID 335 (L): 1.088 0.094 1.120 -0.121 0.174 0.136
RESID 336 (L): 1.253 0.132 0.973 -0.345 0.107 0.075
RESID 337 (M): -1.618 0.247 1.804 -1.290 -0.227 0.492
RESID 338 (A): 2.079 0.022 0.798 0.186 -0.263 0.399
RESID 339 (G): -0.018 ----- -0.957 0.081 ----- 0.145
RESID 340 (V): -1.701 0.214 -1.055 -0.530 0.080 0.265
RESID 341 (S): -3.460 0.026 -0.889 -0.376 0.116 -0.082
RESID 342 (H): -3.039 0.193 -0.291 -0.753 0.462 -0.124
RESID 343 (D): 0.466 0.113 -0.368 0.312 -0.509 0.561
RESID 344 (L): -2.026 0.195 -1.489 -0.447 1.631 0.382
RESID 345 (R): -4.297 -0.002 0.841 0.261 0.617 -0.641
RESID 346 (T): -0.363 -0.051 ----- 0.249 -0.165 -0.053
RESID 347 (P): ----- -0.163 ----- 0.093 0.099 -----
RESID 348 (L): -4.074 0.048 -0.053 0.269 -0.223 -0.763
RESID 349 (T): 1.026 -0.003 -0.726 -0.214 0.350 0.115
RESID 350 (R): -0.167 -0.033 1.370 1.406 1.052 -0.026
RESID 351 (I): 1.963 0.057 -0.696 0.299 0.141 0.139
RESID 352 (R): -0.357 -0.094 0.588 -0.157 -0.532 -0.057
RESID 353 (L): 0.878 -0.120 0.654 0.484 0.251 0.461
RESID 354 (A): 1.640 0.050 1.127 0.327 -0.674 -0.072
RESID 355 (T): -2.521 -0.055 0.411 -0.386 0.400 -0.200
RESID 356 (E): 0.633 -0.167 -0.026 0.333 0.303 -0.178
RESID 357 (M): -1.294 0.171 -0.420 -1.037 -0.777 0.216
RESID 358 (M): 0.151 -0.259 -0.393 1.628 0.866 -0.480
RESID 359 (S): 0.880 -0.254 0.528 1.094 0.386 1.431
RESID 360 (E): 2.679 ----- ----- -0.209 0.086 -0.207
RESID 361 (Q): ----- 0.075 -0.765 0.347 -0.514 -----
RESID 362 (D): 1.430 0.421 0.045 0.675 0.320 -0.037
RESID 363 (G): 1.324 ----- ----- 0.436 ----- -0.193
RESID 364 (Y): ----- 0.143 -0.028 1.094 0.000 0.118
RESID 365 (L): 4.225 -0.007 -0.329 0.544 0.606 0.315
RESID 366 (A): 0.614 -0.181 -0.047 1.039 0.098 0.356
RESID 367 (E): -1.108 0.048 -1.118 -0.138 0.198 -0.658
RESID 368 (S): 0.612 -0.130 -0.050 -0.030 0.181 0.081
RESID 369 (I): -0.231 0.390 0.212 0.528 0.368 0.964
RESID 370 (N): -0.501 -0.117 2.386 1.156 0.406 0.181
RESID 371 (K): 0.212 0.071 0.831 0.136 -0.603 0.036
RESID 372 (D): 3.035 -0.364 0.476 0.555 0.670 0.186
RESID 373 (I): 2.991 -0.001 0.720 -0.346 -0.551 1.056
RESID 374 (E): 0.316 0.247 1.169 -0.444 -0.464 0.307
RESID 375 (E): 2.225 0.104 -0.155 0.459 -0.430 0.305
RESID 376 (C): -0.199 -0.129 -0.553 -0.070 0.158 0.143
RESID 377 (N): -1.030 -0.111 0.098 0.052 0.044 0.337
RESID 378 (A): 0.472 0.074 0.785 -0.024 -0.358 0.306
RESID 379 (I): 1.872 0.050 0.115 -0.785 0.118 0.398
RESID 380 (I): -0.088 -0.289 -0.584 -0.394 0.491 0.298
RESID 381 (E): -0.063 0.001 -0.766 -0.471 0.580 0.044
RESID 382 (Q): -1.846 -0.012 -0.966 -0.820 0.224 -0.191
RESID 383 (F): -0.140 0.317 -1.567 -3.082 -0.124 0.072
RESID 384 (I): -1.045 -0.106 0.176 -0.847 -0.148 0.133
RESID 385 (D): 1.552 0.047 -0.102 -0.030 -0.562 -0.030
RESID 386 (Y): -0.636 0.180 0.182 -1.701 -0.814 -0.045
RESID 387 (L): 0.332 -0.252 -0.237 0.704 -0.363 0.010
DATA CS_STAT_INFO N RMS: 2.010 ppm Count: 99 Average Difference: 0.060 +/- 2.019 ppm
DATA CS_STAT_INFO HA RMS: 0.209 ppm Count: 110 Average Difference: -0.013 +/- 0.209 ppm
DATA CS_STAT_INFO C RMS: 0.826 ppm Count: 97 Average Difference: 0.075 +/- 0.827 ppm
DATA CS_STAT_INFO CA RMS: 0.808 ppm Count: 107 Average Difference: 0.012 +/- 0.812 ppm
DATA CS_STAT_INFO CB RMS: 0.613 ppm Count: 102 Average Difference: -0.030 +/- 0.615 ppm
DATA CS_STAT_INFO HN RMS: 0.431 ppm Count: 100 Average Difference: -0.152 +/- 0.406 ppm
############################################################################
For conformer 13:
Atom Original Corrected SPARTA Difference
RESID 280 (I): HA 4.190 4.190 3.878 0.312
RESID 280 (I): CA 61.650 61.650 64.360 -2.710
RESID 280 (I): CB 38.520 38.520 37.852 0.668
RESID 281 (T): HA 4.340 4.340 4.015 0.325
RESID 281 (T): CA 62.680 62.680 66.000 -3.320
RESID 281 (T): CB 69.630 69.630 68.235 1.395
RESID 283 (P): HA 4.230 4.230 4.415 -0.185
RESID 283 (P): CA 65.940 65.940 65.729 0.211
RESID 283 (P): CB 30.730 30.730 30.880 -0.150
RESID 284 (I): N 115.670 115.670 118.914 -3.244
RESID 284 (I): HA 3.420 3.420 3.836 -0.416
RESID 284 (I): C 177.820 177.820 178.305 -0.485
RESID 284 (I): CA 65.540 65.540 63.792 1.748
RESID 284 (I): CB 36.810 36.810 36.867 -0.057
RESID 284 (I): H 7.300 7.300 7.112 0.188
RESID 285 (I): N 121.880 121.880 120.822 1.058
RESID 285 (I): HA 3.800 3.800 3.812 -0.012
RESID 285 (I): C 177.690 177.690 178.992 -1.302
RESID 285 (I): CA 62.880 62.880 63.202 -0.322
RESID 285 (I): CB 36.560 36.560 36.339 0.221
RESID 285 (I): H 7.880 7.880 7.751 0.129
RESID 286 (E): N 120.580 120.580 120.487 0.093
RESID 286 (E): HA 4.080 4.080 4.061 0.019
RESID 286 (E): C 180.980 180.980 179.526 1.454
RESID 286 (E): CA 59.630 59.630 59.842 -0.212
RESID 286 (E): CB 29.550 29.550 29.641 -0.091
RESID 286 (E): H 8.450 8.450 7.863 0.587
RESID 287 (L): N 121.340 121.340 119.377 1.963
RESID 287 (L): HA 4.010 4.010 4.059 -0.049
RESID 287 (L): C 178.030 178.030 179.007 -0.977
RESID 287 (L): CA 58.310 58.310 58.067 0.243
RESID 287 (L): CB 42.050 42.050 41.996 0.054
RESID 287 (L): H 8.490 8.490 8.026 0.464
RESID 288 (S): N 117.590 117.590 114.994 2.596
RESID 288 (S): HA 4.190 4.190 4.041 0.149
RESID 288 (S): C 175.660 175.660 176.951 -1.291
RESID 288 (S): CA 61.670 61.670 61.731 -0.061
RESID 288 (S): CB 62.490 62.490 62.927 -0.437
RESID 288 (S): H 8.330 8.330 8.134 0.196
RESID 289 (N): N 119.150 119.150 121.134 -1.984
RESID 289 (N): HA 4.450 4.450 4.548 -0.098
RESID 289 (N): C 178.480 178.480 177.818 0.662
RESID 289 (N): CA 55.870 55.870 55.967 -0.097
RESID 289 (N): CB 38.090 38.090 38.348 -0.258
RESID 289 (N): H 8.650 8.650 8.266 0.384
RESID 290 (T): N 117.650 117.650 117.312 0.338
RESID 290 (T): HA 3.830 3.830 3.986 -0.156
RESID 290 (T): C 175.030 175.030 175.988 -0.958
RESID 290 (T): CA 67.790 67.790 66.492 1.298
RESID 290 (T): CB 68.660 68.660 68.330 0.330
RESID 290 (T): H 8.040 8.040 8.063 -0.023
RESID 291 (A): N 124.470 124.470 124.156 0.314
RESID 291 (A): HA 3.850 3.850 3.916 -0.066
RESID 291 (A): C 178.470 178.470 179.027 -0.557
RESID 291 (A): CA 55.430 55.430 55.233 0.197
RESID 291 (A): CB 17.820 17.820 18.155 -0.335
RESID 291 (A): H 8.530 8.530 7.827 0.703
RESID 292 (D): N 117.560 117.560 119.012 -1.452
RESID 292 (D): HA 4.360 4.360 4.349 0.011
RESID 292 (D): C 178.420 178.420 178.871 -0.451
RESID 292 (D): CA 57.430 57.430 57.454 -0.024
RESID 292 (D): CB 40.130 40.130 40.414 -0.284
RESID 292 (D): H 8.290 8.290 7.942 0.348
RESID 293 (K): N 119.100 119.100 119.822 -0.722
RESID 293 (K): HA 4.010 4.010 4.329 -0.319
RESID 293 (K): C 180.170 180.170 179.101 1.069
RESID 293 (K): CA 59.020 59.020 59.217 -0.197
RESID 293 (K): CB 32.270 32.270 32.524 -0.254
RESID 293 (K): H 7.690 7.690 7.536 0.154
RESID 294 (I): N 122.510 122.510 119.916 2.594
RESID 294 (I): HA 3.690 3.690 4.086 -0.396
RESID 294 (I): C 178.920 178.920 178.749 0.171
RESID 294 (I): CA 64.400 64.400 64.809 -0.409
RESID 294 (I): CB 38.320 38.320 37.931 0.389
RESID 294 (I): H 8.220 8.220 7.760 0.460
RESID 295 (A): N 123.270 123.270 121.999 1.271
RESID 295 (A): HA 3.850 3.850 4.064 -0.214
RESID 295 (A): C 179.390 179.390 179.054 0.336
RESID 295 (A): CA 55.370 55.370 54.849 0.521
RESID 295 (A): CB 17.880 17.880 18.331 -0.451
RESID 295 (A): H 8.580 8.580 7.803 0.777
RESID 296 (E): N 115.530 115.530 116.378 -0.848
RESID 296 (E): HA 4.160 4.160 4.164 -0.004
RESID 296 (E): C 176.560 176.560 177.720 -1.160
RESID 296 (E): CA 56.400 56.400 56.590 -0.190
RESID 296 (E): CB 29.830 29.830 29.817 0.013
RESID 296 (E): H 7.680 7.680 7.783 -0.103
RESID 297 (G): N 105.910 105.910 107.381 -1.471
RESID 297 (G): C 174.160 174.160 174.342 -0.182
RESID 297 (G): CA 45.040 45.040 44.605 0.435
RESID 297 (G): H 7.820 7.820 7.947 -0.127
RESID 298 (N): N 120.260 120.260 121.748 -1.488
RESID 298 (N): HA 4.960 4.960 4.945 0.015
RESID 298 (N): C 174.560 174.560 176.016 -1.456
RESID 298 (N): CA 51.800 51.800 52.219 -0.419
RESID 298 (N): CB 36.750 36.750 37.579 -0.829
RESID 298 (N): H 8.070 8.070 8.118 -0.048
RESID 299 (L): N 119.750 119.750 122.805 -3.055
RESID 299 (L): HA 3.950 3.950 4.039 -0.089
RESID 299 (L): C 176.390 176.390 178.254 -1.864
RESID 299 (L): CA 56.250 56.250 57.590 -1.340
RESID 299 (L): CB 41.260 41.260 41.630 -0.371
RESID 299 (L): H 7.850 7.850 7.528 0.322
RESID 300 (E): N 114.210 114.210 117.464 -3.254
RESID 300 (E): HA 4.230 4.230 4.219 0.011
RESID 300 (E): C 176.050 176.050 176.045 0.005
RESID 300 (E): CA 55.640 55.640 56.205 -0.565
RESID 300 (E): CB 29.410 29.410 29.338 0.072
RESID 300 (E): H 7.840 7.840 8.409 -0.569
RESID 301 (A): N 124.010 124.010 124.669 -0.659
RESID 301 (A): HA 3.880 3.880 4.126 -0.246
RESID 301 (A): C 175.390 175.390 177.015 -1.625
RESID 301 (A): CA 52.890 52.890 52.476 0.414
RESID 301 (A): CB 18.570 18.570 18.968 -0.399
RESID 301 (A): H 6.770 6.770 7.247 -0.477
RESID 302 (E): N 120.120 120.120 122.923 -2.803
RESID 302 (E): HA 4.080 4.080 4.185 -0.105
RESID 302 (E): C 176.510 176.510 175.989 0.521
RESID 302 (E): CA 55.150 55.150 56.120 -0.970
RESID 302 (E): CB 30.160 30.160 30.302 -0.142
RESID 302 (E): H 7.880 7.880 8.351 -0.470
RESID 303 (V): N 129.020 129.020 124.907 4.113
RESID 303 (V): HA 4.230 4.230 4.200 0.030
RESID 303 (V): CA 60.440 60.440 60.154 0.286
RESID 303 (V): CB 31.760 31.760 31.759 0.000
RESID 303 (V): H 8.890 8.890 8.135 0.755
RESID 304 (P): HA 4.400 4.400 4.547 -0.147
RESID 304 (P): CA 62.790 62.790 62.263 0.527
RESID 304 (P): CB 32.120 32.120 32.628 -0.508
RESID 305 (H): N 103.640 103.640 112.705 -9.065
RESID 305 (H): HA 4.210 4.210 4.212 -0.002
RESID 305 (H): C 175.590 175.590 176.981 -1.391
RESID 305 (H): CA 57.950 57.950 57.343 0.607
RESID 305 (H): CB 27.910 27.910 27.375 0.534
RESID 305 (H): H 7.780 7.780 8.352 -0.572
RESID 306 (Q): N 114.840 114.840 118.478 -3.638
RESID 306 (Q): HA 3.990 3.990 4.112 -0.122
RESID 306 (Q): C 176.290 176.290 176.691 -0.401
RESID 306 (Q): CA 58.680 58.680 57.982 0.698
RESID 306 (Q): CB 30.630 30.630 28.714 1.916
RESID 306 (Q): H 8.010 8.010 8.669 -0.659
RESID 307 (N): N 113.230 113.230 114.986 -1.756
RESID 307 (N): HA 4.640 4.640 4.737 -0.097
RESID 307 (N): C 175.610 175.610 175.539 0.071
RESID 307 (N): CA 52.800 52.800 53.274 -0.474
RESID 307 (N): CB 37.630 37.630 38.129 -0.499
RESID 307 (N): H 8.360 8.360 8.219 0.141
RESID 308 (R): N 119.580 119.580 120.434 -0.854
RESID 308 (R): HA 4.140 4.140 4.258 -0.118
RESID 308 (R): CA 56.950 56.950 56.526 0.424
RESID 308 (R): CB 33.030 33.030 30.990 2.040
RESID 308 (R): H 7.160 7.160 7.398 -0.238
RESID 309 (A): HA 4.530 4.530 4.278 0.252
RESID 309 (A): C 176.610 176.610 177.064 -0.454
RESID 309 (A): CA 51.650 51.650 52.763 -1.113
RESID 309 (A): CB 18.830 18.830 19.157 -0.327
RESID 310 (D): N 117.680 117.680 118.836 -1.156
RESID 310 (D): HA 4.660 4.660 4.645 0.015
RESID 310 (D): C 176.740 176.740 177.076 -0.336
RESID 310 (D): CA 52.240 52.240 52.943 -0.703
RESID 310 (D): CB 41.580 41.580 40.645 0.935
RESID 310 (D): H 7.460 7.460 7.706 -0.246
RESID 311 (E): N 118.110 118.110 117.306 0.804
RESID 311 (E): HA 3.870 3.870 4.063 -0.193
RESID 311 (E): C 177.440 177.440 178.422 -0.982
RESID 311 (E): CA 60.460 60.460 59.794 0.666
RESID 311 (E): CB 27.660 27.660 29.381 -1.721
RESID 311 (E): H 9.910 9.910 8.654 1.256
RESID 312 (I): N 118.790 118.790 119.494 -0.704
RESID 312 (I): HA 3.570 3.570 3.867 -0.297
RESID 312 (I): C 177.460 177.460 178.155 -0.695
RESID 312 (I): CA 63.170 63.170 62.834 0.336
RESID 312 (I): CB 35.770 35.770 36.631 -0.861
RESID 312 (I): H 7.420 7.420 7.650 -0.230
RESID 313 (G): N 108.320 108.320 109.168 -0.848
RESID 313 (G): C 176.200 176.200 176.175 0.025
RESID 313 (G): CA 47.090 47.090 47.353 -0.263
RESID 313 (G): H 7.510 7.510 7.910 -0.400
RESID 314 (I): N 121.890 121.890 122.575 -0.685
RESID 314 (I): HA 3.630 3.630 3.693 -0.063
RESID 314 (I): C 179.070 179.070 177.573 1.497
RESID 314 (I): CA 64.750 64.750 65.054 -0.304
RESID 314 (I): CB 37.610 37.610 37.986 -0.376
RESID 314 (I): H 7.390 7.390 7.689 -0.299
RESID 315 (L): N 121.370 121.370 121.532 -0.162
RESID 315 (L): HA 4.120 4.120 4.081 0.039
RESID 315 (L): C 178.560 178.560 178.251 0.309
RESID 315 (L): CA 57.620 57.620 57.807 -0.187
RESID 315 (L): CB 41.490 41.490 41.605 -0.115
RESID 315 (L): H 7.770 7.770 7.812 -0.042
RESID 316 (A): N 123.480 123.480 121.677 1.803
RESID 316 (A): HA 3.840 3.840 3.951 -0.111
RESID 316 (A): C 179.700 179.700 179.636 0.064
RESID 316 (A): CA 56.180 56.180 55.481 0.699
RESID 316 (A): CB 19.870 19.870 18.422 1.448
RESID 316 (A): H 9.020 9.020 8.002 1.018
RESID 317 (K): N 116.890 116.890 118.584 -1.694
RESID 317 (K): HA 3.900 3.900 4.022 -0.122
RESID 317 (K): C 179.730 179.730 179.237 0.493
RESID 317 (K): CA 60.430 60.430 59.407 1.023
RESID 317 (K): H 8.320 8.320 7.998 0.322
RESID 318 (S): N 119.130 119.130 115.524 3.606
RESID 318 (S): HA 4.340 4.340 4.194 0.146
RESID 318 (S): C 177.430 177.430 176.765 0.665
RESID 318 (S): CA 62.630 62.630 61.648 0.982
RESID 318 (S): CB 63.050 63.050 63.000 0.050
RESID 318 (S): H 8.060 8.060 8.010 0.050
RESID 319 (I): N 124.020 124.020 123.091 0.929
RESID 319 (I): HA 3.640 3.640 3.694 -0.054
RESID 319 (I): C 177.190 177.190 177.850 -0.660
RESID 319 (I): CA 65.020 65.020 65.072 -0.052
RESID 319 (I): CB 36.790 36.790 37.639 -0.849
RESID 319 (I): H 8.250 8.250 7.702 0.548
RESID 320 (E): N 123.090 123.090 120.746 2.344
RESID 320 (E): HA 4.600 4.600 3.961 0.639
RESID 320 (E): C 178.190 178.190 178.644 -0.454
RESID 320 (E): CA 58.430 58.430 59.436 -1.006
RESID 320 (E): CB 27.700 27.700 29.210 -1.510
RESID 320 (E): H 8.390 8.390 7.999 0.391
RESID 321 (R): N 119.760 119.760 119.209 0.551
RESID 321 (R): HA 3.930 3.930 4.047 -0.117
RESID 321 (R): C 179.950 179.950 179.058 0.892
RESID 321 (R): CA 60.440 60.440 59.382 1.058
RESID 321 (R): CB 29.770 29.770 30.142 -0.372
RESID 321 (R): H 8.000 8.000 7.786 0.214
RESID 322 (L): N 121.360 121.360 119.406 1.954
RESID 322 (L): HA 4.020 4.020 4.031 -0.011
RESID 322 (L): C 178.040 178.040 178.716 -0.676
RESID 322 (L): CA 58.550 58.550 58.008 0.542
RESID 322 (L): CB 41.650 41.650 41.544 0.106
RESID 322 (L): H 7.870 7.870 7.841 0.029
RESID 323 (R): N 121.390 121.390 119.247 2.143
RESID 323 (R): HA 3.690 3.690 3.920 -0.230
RESID 323 (R): C 178.120 178.120 178.331 -0.211
RESID 323 (R): CA 60.630 60.630 59.701 0.929
RESID 323 (R): CB 30.230 30.230 29.955 0.275
RESID 323 (R): H 8.730 8.730 7.887 0.843
RESID 324 (R): N 116.720 116.720 119.200 -2.480
RESID 324 (R): HA 3.840 3.840 3.998 -0.158
RESID 324 (R): C 179.060 179.060 178.422 0.638
RESID 324 (R): CA 59.930 59.930 59.828 0.102
RESID 324 (R): CB 29.830 29.830 30.141 -0.311
RESID 324 (R): H 8.550 8.550 8.060 0.490
RESID 325 (S): N 117.600 117.600 116.339 1.261
RESID 325 (S): HA 4.120 4.120 4.164 -0.044
RESID 325 (S): C 176.050 176.050 176.832 -0.782
RESID 325 (S): CA 62.630 62.630 62.143 0.487
RESID 325 (S): CB 62.950 62.950 63.007 -0.057
RESID 325 (S): H 8.170 8.170 7.786 0.384
RESID 326 (L): N 123.730 123.730 122.201 1.529
RESID 326 (L): HA 3.990 3.990 3.967 0.023
RESID 326 (L): C 177.380 177.380 178.353 -0.973
RESID 326 (L): CA 58.580 58.580 58.054 0.526
RESID 326 (L): CB 42.190 42.190 41.698 0.492
RESID 326 (L): H 8.190 8.190 7.827 0.363
RESID 327 (K): N 119.170 119.170 119.196 -0.026
RESID 327 (K): HA 3.860 3.860 3.842 0.018
RESID 327 (K): C 179.050 179.050 178.870 0.180
RESID 327 (K): CA 59.700 59.700 59.720 -0.020
RESID 327 (K): CB 32.020 32.020 32.255 -0.235
RESID 327 (K): H 8.580 8.580 7.895 0.685
RESID 328 (Q): N 118.180 118.180 119.145 -0.965
RESID 328 (Q): HA 4.080 4.080 4.089 -0.009
RESID 328 (Q): C 177.960 177.960 178.500 -0.540
RESID 328 (Q): CA 58.690 58.690 58.848 -0.158
RESID 328 (Q): CB 28.450 28.450 28.420 0.030
RESID 328 (Q): H 8.080 8.080 7.892 0.188
RESID 329 (L): N 118.740 118.740 119.736 -0.996
RESID 329 (L): HA 4.150 4.150 4.009 0.141
RESID 329 (L): C 179.580 179.580 178.999 0.581
RESID 329 (L): CA 58.080 58.080 58.001 0.080
RESID 329 (L): CB 42.620 42.620 41.727 0.893
RESID 329 (L): H 7.680 7.680 7.986 -0.306
RESID 330 (A): N 123.330 123.330 122.066 1.264
RESID 330 (A): HA 4.050 4.050 3.912 0.138
RESID 330 (A): C 180.530 180.530 179.446 1.084
RESID 330 (A): CA 55.630 55.630 55.450 0.180
RESID 330 (A): CB 18.320 18.320 17.987 0.333
RESID 330 (A): H 8.390 8.390 7.956 0.434
RESID 331 (D): N 121.350 121.350 118.905 2.445
RESID 331 (D): HA 4.420 4.420 4.337 0.083
RESID 331 (D): C 179.100 179.100 178.475 0.625
RESID 331 (D): CA 57.430 57.430 57.385 0.045
RESID 331 (D): CB 39.630 39.630 40.164 -0.534
RESID 331 (D): H 8.820 8.820 7.959 0.861
RESID 332 (D): N 121.570 121.570 120.162 1.408
RESID 332 (D): HA 4.490 4.490 4.368 0.122
RESID 332 (D): C 179.080 179.080 178.555 0.525
RESID 332 (D): CA 57.380 57.380 57.307 0.073
RESID 332 (D): CB 40.440 40.440 40.553 -0.113
RESID 332 (D): H 8.420 8.420 8.196 0.224
RESID 333 (R): N 120.250 120.250 120.237 0.013
RESID 333 (R): HA 3.940 3.940 3.980 -0.040
RESID 333 (R): C 177.770 177.770 178.501 -0.731
RESID 333 (R): CA 58.790 58.790 59.671 -0.881
RESID 333 (R): CB 30.300 30.300 30.321 -0.021
RESID 333 (R): H 7.900 7.900 7.771 0.129
RESID 334 (T): N 115.160 115.160 116.312 -1.152
RESID 334 (T): HA 3.960 3.960 4.070 -0.110
RESID 334 (T): C 176.690 176.690 176.702 -0.012
RESID 334 (T): CA 66.430 66.430 67.117 -0.687
RESID 334 (T): CB 68.720 68.720 68.306 0.414
RESID 334 (T): H 7.940 7.940 7.658 0.282
RESID 335 (L): N 123.040 123.040 121.316 1.724
RESID 335 (L): HA 4.070 4.070 3.951 0.119
RESID 335 (L): C 180.040 180.040 178.717 1.323
RESID 335 (L): CA 57.690 57.690 57.854 -0.164
RESID 335 (L): CB 41.810 41.810 41.491 0.319
RESID 335 (L): H 7.860 7.860 7.810 0.050
RESID 336 (L): N 121.600 121.600 120.283 1.317
RESID 336 (L): HA 4.020 4.020 3.892 0.128
RESID 336 (L): C 179.360 179.360 178.503 0.857
RESID 336 (L): CA 57.900 57.900 58.244 -0.344
RESID 336 (L): CB 41.970 41.970 41.851 0.119
RESID 336 (L): H 8.180 8.180 8.024 0.156
RESID 337 (M): N 116.900 116.900 118.713 -1.813
RESID 337 (M): HA 4.110 4.110 3.830 0.280
RESID 337 (M): C 179.750 179.750 177.906 1.844
RESID 337 (M): CA 57.850 57.850 59.242 -1.392
RESID 337 (M): CB 32.200 32.200 32.476 -0.276
RESID 337 (M): H 8.160 8.160 7.685 0.475
RESID 338 (A): N 122.990 122.990 120.365 2.625
RESID 338 (A): HA 4.110 4.110 3.998 0.112
RESID 338 (A): C 180.420 180.420 179.540 0.880
RESID 338 (A): CA 55.270 55.270 55.274 -0.004
RESID 338 (A): CB 17.960 17.960 18.028 -0.068
RESID 338 (A): H 8.090 8.090 7.846 0.244
RESID 339 (G): N 106.980 106.980 106.811 0.169
RESID 339 (G): C 175.240 175.240 176.188 -0.948
RESID 339 (G): CA 47.190 47.190 47.258 -0.068
RESID 339 (G): H 8.070 8.070 8.017 0.053
RESID 340 (V): N 120.660 120.660 122.024 -1.364
RESID 340 (V): HA 3.780 3.780 3.625 0.155
RESID 340 (V): C 176.960 176.960 178.115 -1.155
RESID 340 (V): CA 65.620 65.620 65.617 0.003
RESID 340 (V): CB 31.690 31.690 31.082 0.608
RESID 340 (V): H 8.100 8.100 7.798 0.302
RESID 341 (S): N 112.150 112.150 115.356 -3.206
RESID 341 (S): HA 4.000 4.000 4.031 -0.031
RESID 341 (S): C 175.860 175.860 176.653 -0.793
RESID 341 (S): CA 61.240 61.240 61.979 -0.739
RESID 341 (S): CB 63.260 63.260 62.984 0.276
RESID 341 (S): H 7.810 7.810 7.681 0.129
RESID 342 (H): N 118.910 118.910 121.274 -2.364
RESID 342 (H): HA 4.440 4.440 4.209 0.231
RESID 342 (H): C 177.780 177.780 177.990 -0.210
RESID 342 (H): CA 59.160 59.160 59.382 -0.222
RESID 342 (H): CB 30.400 30.400 30.164 0.236
RESID 342 (H): H 7.830 7.830 7.852 -0.022
RESID 343 (D): N 120.590 120.590 120.012 0.578
RESID 343 (D): HA 4.440 4.440 4.279 0.161
RESID 343 (D): C 178.470 178.470 178.921 -0.451
RESID 343 (D): CA 57.500 57.500 57.170 0.330
RESID 343 (D): CB 39.880 39.880 40.326 -0.446
RESID 343 (D): H 8.580 8.580 8.050 0.530
RESID 344 (L): N 117.900 117.900 119.881 -1.981
RESID 344 (L): HA 4.190 4.190 3.959 0.231
RESID 344 (L): C 177.010 177.010 178.306 -1.296
RESID 344 (L): CA 56.810 56.810 57.372 -0.562
RESID 344 (L): CB 43.300 43.300 41.528 1.772
RESID 344 (L): H 8.300 8.300 7.897 0.403
RESID 345 (R): N 114.380 114.380 118.958 -4.578
RESID 345 (R): HA 3.930 3.930 3.898 0.032
RESID 345 (R): C 178.840 178.840 178.285 0.555
RESID 345 (R): CA 59.420 59.420 59.978 -0.558
RESID 345 (R): CB 30.210 30.210 30.101 0.109
RESID 345 (R): H 7.280 7.280 7.852 -0.572
RESID 346 (T): N 115.370 115.370 115.573 -0.203
RESID 346 (T): HA 4.060 4.060 4.155 -0.095
RESID 346 (T): CA 68.800 68.800 68.300 0.500
RESID 346 (T): CB 66.590 66.590 66.847 -0.257
RESID 346 (T): H 7.540 7.540 7.728 -0.188
RESID 347 (P): HA 4.090 4.090 4.261 -0.171
RESID 347 (P): CA 65.860 65.860 65.743 0.117
RESID 347 (P): CB 31.380 31.380 31.302 0.078
RESID 348 (L): N 114.830 114.830 118.948 -4.118
RESID 348 (L): HA 3.950 3.950 3.885 0.065
RESID 348 (L): C 179.120 179.120 179.031 0.089
RESID 348 (L): CA 58.450 58.450 58.312 0.138
RESID 348 (L): CB 41.320 41.320 41.325 -0.005
RESID 348 (L): H 6.970 6.970 7.648 -0.678
RESID 349 (T): N 116.230 116.230 114.762 1.468
RESID 349 (T): HA 3.880 3.880 3.913 -0.033
RESID 349 (T): C 176.100 176.100 176.863 -0.763
RESID 349 (T): CA 66.760 66.760 66.709 0.051
RESID 349 (T): CB 68.770 68.770 68.510 0.260
RESID 349 (T): H 8.090 8.090 7.974 0.116
RESID 350 (R): N 121.190 121.190 122.141 -0.951
RESID 350 (R): HA 3.970 3.970 4.077 -0.107
RESID 350 (R): C 180.130 180.130 178.671 1.459
RESID 350 (R): CA 61.030 61.030 58.847 2.183
RESID 350 (R): CB 31.080 31.080 29.614 1.466
RESID 350 (R): H 7.570 7.570 7.654 -0.084
RESID 351 (I): N 122.150 122.150 119.698 2.452
RESID 351 (I): HA 3.700 3.700 3.640 0.060
RESID 351 (I): C 177.070 177.070 178.276 -1.206
RESID 351 (I): CA 65.560 65.560 65.108 0.452
RESID 351 (I): CB 37.650 37.650 37.552 0.098
RESID 351 (I): H 8.060 8.060 7.804 0.256
RESID 352 (R): N 120.120 120.120 120.779 -0.659
RESID 352 (R): HA 3.930 3.930 4.053 -0.123
RESID 352 (R): C 179.580 179.580 178.737 0.843
RESID 352 (R): CA 59.340 59.340 59.368 -0.028
RESID 352 (R): CB 29.690 29.690 30.186 -0.496
RESID 352 (R): H 7.700 7.700 7.672 0.028
RESID 353 (L): N 119.970 119.970 119.291 0.679
RESID 353 (L): HA 4.000 4.000 3.974 0.026
RESID 353 (L): C 179.600 179.600 178.771 0.829
RESID 353 (L): CA 57.910 57.910 57.631 0.279
RESID 353 (L): CB 41.430 41.430 41.828 -0.398
RESID 353 (L): H 8.260 8.260 7.722 0.538
RESID 354 (A): N 122.390 122.390 120.481 1.909
RESID 354 (A): HA 4.070 4.070 4.000 0.070
RESID 354 (A): C 180.620 180.620 179.470 1.150
RESID 354 (A): CA 55.270 55.270 55.309 -0.039
RESID 354 (A): CB 18.030 18.030 18.449 -0.419
RESID 354 (A): H 7.850 7.850 7.946 -0.096
RESID 355 (T): N 107.540 107.540 110.019 -2.479
RESID 355 (T): HA 3.990 3.990 4.046 -0.056
RESID 355 (T): C 177.250 177.250 175.723 1.527
RESID 355 (T): CA 64.970 64.970 64.847 0.123
RESID 355 (T): CB 69.020 69.020 68.552 0.468
RESID 355 (T): H 7.930 7.930 8.024 -0.094
RESID 356 (E): N 120.380 120.380 118.448 1.932
RESID 356 (E): HA 4.090 4.090 4.263 -0.173
RESID 356 (E): C 177.280 177.280 177.459 -0.179
RESID 356 (E): CA 58.020 58.020 57.641 0.380
RESID 356 (E): CB 29.490 29.490 29.456 0.034
RESID 356 (E): H 7.380 7.380 7.645 -0.265
RESID 357 (M): N 115.510 115.510 116.831 -1.321
RESID 357 (M): HA 4.480 4.480 4.313 0.167
RESID 357 (M): C 176.140 176.140 177.084 -0.944
RESID 357 (M): CA 54.810 54.810 56.167 -1.357
RESID 357 (M): CB 32.660 32.660 33.461 -0.801
RESID 357 (M): H 7.480 7.480 7.432 0.048
RESID 358 (M): N 119.530 119.530 117.589 1.941
RESID 358 (M): HA 4.020 4.020 4.291 -0.271
RESID 358 (M): C 175.670 175.670 176.120 -0.450
RESID 358 (M): CA 57.430 57.430 55.861 1.569
RESID 358 (M): CB 33.860 33.860 33.331 0.529
RESID 358 (M): H 7.010 7.010 7.453 -0.443
RESID 359 (S): N 119.110 119.110 117.862 1.248
RESID 359 (S): HA 4.300 4.300 4.548 -0.248
RESID 359 (S): C 176.160 176.160 175.337 0.823
RESID 359 (S): CA 59.170 59.170 57.547 1.623
RESID 359 (S): CB 64.540 64.540 64.885 -0.345
RESID 359 (S): H 9.630 9.630 8.117 1.513
RESID 360 (E): N 124.090 124.090 120.869 3.221
RESID 360 (E): CA 58.880 58.880 59.221 -0.341
RESID 360 (E): CB 29.560 29.560 29.303 0.257
RESID 360 (E): H 8.810 8.810 8.971 -0.161
RESID 361 (Q): HA 4.220 4.220 4.149 0.071
RESID 361 (Q): C 176.370 176.370 176.717 -0.347
RESID 361 (Q): CA 58.440 58.440 58.234 0.206
RESID 361 (Q): CB 28.290 28.290 28.739 -0.449
RESID 362 (D): N 118.700 118.700 117.118 1.582
RESID 362 (D): HA 5.070 5.070 4.558 0.512
RESID 362 (D): C 176.740 176.740 176.710 0.030
RESID 362 (D): CA 53.710 53.710 53.141 0.569
RESID 362 (D): CB 40.980 40.980 40.974 0.006
RESID 362 (D): H 7.640 7.640 7.542 0.098
RESID 363 (G): N 110.410 110.410 109.017 1.393
RESID 363 (G): CA 47.890 47.890 47.350 0.540
RESID 363 (G): H 7.940 7.940 8.024 -0.084
RESID 364 (Y): HA 4.430 4.430 4.421 0.009
RESID 364 (Y): C 177.600 177.600 177.670 -0.070
RESID 364 (Y): CA 59.970 59.970 58.901 1.069
RESID 364 (Y): CB 37.100 37.100 36.927 0.173
RESID 364 (Y): H 8.470 8.470 8.079 0.391
RESID 365 (L): N 124.000 124.000 120.002 3.998
RESID 365 (L): HA 3.920 3.920 4.035 -0.115
RESID 365 (L): C 178.180 178.180 178.945 -0.765
RESID 365 (L): CA 57.050 57.050 56.663 0.387
RESID 365 (L): CB 41.930 41.930 41.492 0.438
RESID 365 (L): H 7.080 7.080 6.759 0.321
RESID 366 (A): N 123.150 123.150 121.993 1.157
RESID 366 (A): HA 3.790 3.790 3.968 -0.178
RESID 366 (A): C 179.610 179.610 179.576 0.034
RESID 366 (A): CA 55.910 55.910 54.811 1.099
RESID 366 (A): CB 18.450 18.450 18.190 0.260
RESID 366 (A): H 7.880 7.880 7.580 0.300
RESID 367 (E): N 116.750 116.750 118.743 -1.993
RESID 367 (E): HA 4.010 4.010 3.944 0.066
RESID 367 (E): C 177.910 177.910 179.152 -1.242
RESID 367 (E): CA 59.420 59.420 59.712 -0.292
RESID 367 (E): CB 29.620 29.620 29.554 0.066
RESID 367 (E): H 8.100 8.100 8.277 -0.177
RESID 368 (S): N 115.480 115.480 114.863 0.617
RESID 368 (S): HA 4.060 4.060 4.220 -0.160
RESID 368 (S): C 176.360 176.360 176.709 -0.349
RESID 368 (S): CA 61.610 61.610 61.646 -0.036
RESID 368 (S): CB 63.080 63.080 63.039 0.041
RESID 368 (S): H 7.520 7.520 7.542 -0.022
RESID 369 (I): N 121.710 121.710 123.157 -1.447
RESID 369 (I): HA 4.000 4.000 4.105 -0.105
RESID 369 (I): C 178.000 178.000 178.012 -0.012
RESID 369 (I): CA 65.470 65.470 64.542 0.928
RESID 369 (I): CB 38.030 38.030 37.542 0.488
RESID 369 (I): H 8.400 8.400 7.487 0.913
RESID 370 (N): N 117.810 117.810 119.020 -1.210
RESID 370 (N): HA 4.290 4.290 4.428 -0.138
RESID 370 (N): C 179.730 179.730 177.729 2.001
RESID 370 (N): CA 57.340 57.340 56.020 1.320
RESID 370 (N): CB 38.280 38.280 37.857 0.423
RESID 370 (N): H 8.270 8.270 8.319 -0.049
RESID 371 (K): N 121.220 121.220 119.815 1.405
RESID 371 (K): HA 4.090 4.090 4.104 -0.014
RESID 371 (K): C 179.250 179.250 178.806 0.444
RESID 371 (K): CA 59.650 59.650 59.017 0.633
RESID 371 (K): CB 31.730 31.730 31.880 -0.150
RESID 371 (K): H 7.960 7.960 7.869 0.091
RESID 372 (D): N 122.870 122.870 120.270 2.600
RESID 372 (D): HA 4.060 4.060 4.466 -0.406
RESID 372 (D): C 179.300 179.300 178.792 0.508
RESID 372 (D): CA 58.400 58.400 57.264 1.136
RESID 372 (D): CB 41.130 41.130 40.409 0.721
RESID 372 (D): H 7.920 7.920 7.703 0.217
RESID 373 (I): N 123.090 123.090 120.343 2.747
RESID 373 (I): HA 3.620 3.620 3.634 -0.014
RESID 373 (I): C 178.330 178.330 177.764 0.566
RESID 373 (I): CA 65.080 65.080 65.402 -0.322
RESID 373 (I): CB 37.260 37.260 37.842 -0.582
RESID 373 (I): H 8.720 8.720 7.793 0.927
RESID 374 (E): N 120.550 120.550 120.140 0.410
RESID 374 (E): HA 4.120 4.120 3.896 0.224
RESID 374 (E): C 179.740 179.740 178.586 1.154
RESID 374 (E): CA 59.570 59.570 59.956 -0.386
RESID 374 (E): CB 28.910 28.910 29.397 -0.487
RESID 374 (E): H 8.100 8.100 7.887 0.213
RESID 375 (E): N 122.040 122.040 119.818 2.222
RESID 375 (E): HA 4.140 4.140 4.054 0.086
RESID 375 (E): C 178.810 178.810 178.888 -0.078
RESID 375 (E): CA 59.830 59.830 59.386 0.444
RESID 375 (E): CB 29.220 29.220 29.630 -0.409
RESID 375 (E): H 8.060 8.060 7.881 0.179
RESID 376 (C): N 117.330 117.330 117.658 -0.328
RESID 376 (C): HA 3.960 3.960 4.033 -0.073
RESID 376 (C): C 176.540 176.540 176.981 -0.441
RESID 376 (C): CA 64.510 64.510 64.232 0.278
RESID 376 (C): CB 27.270 27.270 27.569 -0.299
RESID 376 (C): H 8.130 8.130 8.028 0.102
RESID 377 (N): N 117.140 117.140 118.168 -1.028
RESID 377 (N): HA 4.290 4.290 4.416 -0.126
RESID 377 (N): C 176.980 176.980 176.947 0.033
RESID 377 (N): CA 56.460 56.460 56.404 0.056
RESID 377 (N): CB 38.440 38.440 38.374 0.066
RESID 377 (N): H 8.430 8.430 7.992 0.438
RESID 378 (A): N 123.350 123.350 122.863 0.487
RESID 378 (A): HA 4.130 4.130 4.063 0.067
RESID 378 (A): C 180.510 180.510 179.658 0.852
RESID 378 (A): CA 55.120 55.120 55.029 0.091
RESID 378 (A): CB 17.960 17.960 18.605 -0.645
RESID 378 (A): H 8.130 8.130 7.767 0.363
RESID 379 (I): N 120.880 120.880 119.181 1.699
RESID 379 (I): HA 3.680 3.680 3.618 0.062
RESID 379 (I): C 178.260 178.260 178.152 0.108
RESID 379 (I): CA 64.860 64.860 65.775 -0.915
RESID 379 (I): CB 38.080 38.080 38.008 0.072
RESID 379 (I): H 8.010 8.010 7.702 0.308
RESID 380 (I): N 119.970 119.970 119.921 0.049
RESID 380 (I): HA 3.430 3.430 3.801 -0.371
RESID 380 (I): C 177.660 177.660 178.159 -0.499
RESID 380 (I): CA 65.490 65.490 65.689 -0.199
RESID 380 (I): CB 38.060 38.060 37.640 0.420
RESID 380 (I): H 8.060 8.060 7.797 0.263
RESID 381 (E): N 118.640 118.640 120.254 -1.614
RESID 381 (E): HA 3.970 3.970 3.877 0.093
RESID 381 (E): C 178.440 178.440 178.484 -0.044
RESID 381 (E): CA 59.260 59.260 59.938 -0.678
RESID 381 (E): CB 29.570 29.570 29.516 0.054
RESID 381 (E): H 8.140 8.140 8.074 0.066
RESID 382 (Q): N 117.770 117.770 119.318 -1.548
RESID 382 (Q): HA 4.040 4.040 4.021 0.019
RESID 382 (Q): C 177.550 177.550 178.403 -0.853
RESID 382 (Q): CA 58.170 58.170 58.879 -0.709
RESID 382 (Q): CB 28.770 28.770 28.475 0.295
RESID 382 (Q): H 7.710 7.710 7.772 -0.062
RESID 383 (F): N 118.750 118.750 118.765 -0.015
RESID 383 (F): HA 4.490 4.490 4.238 0.252
RESID 383 (F): C 176.570 176.570 178.169 -1.599
RESID 383 (F): CA 59.360 59.360 62.506 -3.146
RESID 383 (F): CB 38.760 38.760 38.870 -0.110
RESID 383 (F): H 7.880 7.880 7.715 0.165
RESID 384 (I): N 118.200 118.200 119.426 -1.226
RESID 384 (I): HA 3.720 3.720 3.788 -0.068
RESID 384 (I): C 177.450 177.450 177.090 0.360
RESID 384 (I): CA 64.280 64.280 65.040 -0.760
RESID 384 (I): CB 37.870 37.870 37.905 -0.035
RESID 384 (I): H 7.950 7.950 7.798 0.152
RESID 385 (D): N 119.750 119.750 117.979 1.771
RESID 385 (D): HA 4.440 4.440 4.405 0.035
RESID 385 (D): C 177.620 177.620 177.859 -0.239
RESID 385 (D): CA 56.500 56.500 56.692 -0.192
RESID 385 (D): CB 40.860 40.860 41.068 -0.208
RESID 385 (D): H 7.840 7.840 7.985 -0.145
RESID 386 (Y): N 118.370 118.370 119.768 -1.398
RESID 386 (Y): HA 4.430 4.430 4.278 0.152
RESID 386 (Y): C 176.320 176.320 176.122 0.198
RESID 386 (Y): CA 58.940 58.940 59.996 -1.056
RESID 386 (Y): CB 38.440 38.440 39.323 -0.883
RESID 386 (Y): H 7.760 7.760 7.840 -0.080
RESID 387 (L): N 119.730 119.730 119.603 0.127
RESID 387 (L): HA 4.230 4.230 4.214 0.016
RESID 387 (L): C 175.900 175.900 176.058 -0.158
RESID 387 (L): CA 55.090 55.090 54.386 0.704
RESID 387 (L): CB 42.670 42.670 42.687 -0.017
RESID 387 (L): H 7.660 7.660 7.604 0.056
N HA C CA CB H
RESID 281 (T): ----- 0.325 ----- -3.320 1.395 -----
RESID 283 (P): ----- -0.185 ----- 0.211 -0.150 -----
RESID 284 (I): -3.244 -0.416 -0.485 1.748 -0.057 0.188
RESID 285 (I): 1.058 -0.012 -1.302 -0.322 0.221 0.129
RESID 286 (E): 0.093 0.019 1.454 -0.212 -0.091 0.587
RESID 287 (L): 1.963 -0.049 -0.977 0.243 0.054 0.464
RESID 288 (S): 2.596 0.149 -1.291 -0.061 -0.437 0.196
RESID 289 (N): -1.984 -0.098 0.662 -0.097 -0.258 0.384
RESID 290 (T): 0.338 -0.156 -0.958 1.298 0.330 -0.023
RESID 291 (A): 0.314 -0.066 -0.557 0.197 -0.335 0.703
RESID 292 (D): -1.452 0.011 -0.451 -0.024 -0.284 0.348
RESID 293 (K): -0.722 -0.319 1.069 -0.197 -0.254 0.154
RESID 294 (I): 2.594 -0.396 0.171 -0.409 0.389 0.460
RESID 295 (A): 1.271 -0.214 0.336 0.521 -0.451 0.777
RESID 296 (E): -0.848 -0.004 -1.160 -0.190 0.013 -0.103
RESID 297 (G): -1.471 ----- -0.182 0.435 ----- -0.127
RESID 298 (N): -1.488 0.015 -1.456 -0.419 -0.829 -0.048
RESID 299 (L): -3.055 -0.089 -1.864 -1.340 -0.371 0.322
RESID 300 (E): -3.254 0.011 0.005 -0.565 0.072 -0.569
RESID 301 (A): -0.659 -0.246 -1.625 0.414 -0.399 -0.477
RESID 302 (E): -2.803 -0.105 0.521 -0.970 -0.142 -0.470
RESID 303 (V): 4.113 0.030 ----- 0.286 0.000 0.755
RESID 304 (P): ----- -0.147 ----- 0.527 -0.508 -----
RESID 305 (H): -9.065 -0.002 -1.391 0.607 0.534 -0.572
RESID 306 (Q): -3.638 -0.122 -0.401 0.698 1.916 -0.659
RESID 307 (N): -1.756 -0.097 0.071 -0.474 -0.499 0.141
RESID 308 (R): -0.854 -0.118 ----- 0.424 2.040 -0.238
RESID 309 (A): ----- 0.252 -0.454 -1.113 -0.327 -----
RESID 310 (D): -1.156 0.015 -0.336 -0.703 0.935 -0.246
RESID 311 (E): 0.804 -0.193 -0.982 0.666 -1.721 1.256
RESID 312 (I): -0.704 -0.297 -0.695 0.336 -0.861 -0.230
RESID 313 (G): -0.848 ----- 0.025 -0.263 ----- -0.400
RESID 314 (I): -0.685 -0.063 1.497 -0.304 -0.376 -0.299
RESID 315 (L): -0.162 0.039 0.309 -0.187 -0.115 -0.042
RESID 316 (A): 1.803 -0.111 0.064 0.699 1.448 1.018
RESID 317 (K): -1.694 -0.122 0.493 1.023 ----- 0.322
RESID 318 (S): 3.606 0.146 0.665 0.982 0.050 0.050
RESID 319 (I): 0.929 -0.054 -0.660 -0.052 -0.849 0.548
RESID 320 (E): 2.344 0.639 -0.454 -1.006 -1.510 0.391
RESID 321 (R): 0.551 -0.117 0.892 1.058 -0.372 0.214
RESID 322 (L): 1.954 -0.011 -0.676 0.542 0.106 0.029
RESID 323 (R): 2.143 -0.230 -0.211 0.929 0.275 0.843
RESID 324 (R): -2.480 -0.158 0.638 0.102 -0.311 0.490
RESID 325 (S): 1.261 -0.044 -0.782 0.487 -0.057 0.384
RESID 326 (L): 1.529 0.023 -0.973 0.526 0.492 0.363
RESID 327 (K): -0.026 0.018 0.180 -0.020 -0.235 0.685
RESID 328 (Q): -0.965 -0.009 -0.540 -0.158 0.030 0.188
RESID 329 (L): -0.996 0.141 0.581 0.080 0.893 -0.306
RESID 330 (A): 1.264 0.138 1.084 0.180 0.333 0.434
RESID 331 (D): 2.445 0.083 0.625 0.045 -0.534 0.861
RESID 332 (D): 1.408 0.122 0.525 0.073 -0.113 0.224
RESID 333 (R): 0.013 -0.040 -0.731 -0.881 -0.021 0.129
RESID 334 (T): -1.152 -0.110 -0.012 -0.687 0.414 0.282
RESID 335 (L): 1.724 0.119 1.323 -0.164 0.319 0.050
RESID 336 (L): 1.317 0.128 0.857 -0.344 0.119 0.156
RESID 337 (M): -1.813 0.280 1.844 -1.392 -0.276 0.475
RESID 338 (A): 2.625 0.112 0.880 -0.004 -0.068 0.244
RESID 339 (G): 0.169 ----- -0.948 -0.068 ----- 0.053
RESID 340 (V): -1.364 0.155 -1.155 0.003 0.608 0.302
RESID 341 (S): -3.206 -0.031 -0.793 -0.739 0.276 0.129
RESID 342 (H): -2.364 0.231 -0.210 -0.222 0.236 -0.022
RESID 343 (D): 0.578 0.161 -0.451 0.330 -0.446 0.530
RESID 344 (L): -1.981 0.231 -1.296 -0.562 1.772 0.403
RESID 345 (R): -4.578 0.032 0.555 -0.558 0.109 -0.572
RESID 346 (T): -0.203 -0.095 ----- 0.500 -0.257 -0.188
RESID 347 (P): ----- -0.171 ----- 0.117 0.078 -----
RESID 348 (L): -4.118 0.065 0.089 0.138 -0.005 -0.678
RESID 349 (T): 1.468 -0.033 -0.763 0.051 0.260 0.116
RESID 350 (R): -0.951 -0.107 1.459 2.183 1.466 -0.084
RESID 351 (I): 2.452 0.060 -1.206 0.452 0.098 0.256
RESID 352 (R): -0.659 -0.123 0.843 -0.028 -0.496 0.028
RESID 353 (L): 0.679 0.026 0.829 0.279 -0.398 0.538
RESID 354 (A): 1.909 0.070 1.150 -0.039 -0.419 -0.096
RESID 355 (T): -2.479 -0.056 1.527 0.123 0.468 -0.094
RESID 356 (E): 1.932 -0.173 -0.179 0.380 0.034 -0.265
RESID 357 (M): -1.321 0.167 -0.944 -1.357 -0.801 0.048
RESID 358 (M): 1.941 -0.271 -0.450 1.569 0.529 -0.443
RESID 359 (S): 1.248 -0.248 0.823 1.623 -0.345 1.513
RESID 360 (E): 3.221 ----- ----- -0.341 0.257 -0.161
RESID 361 (Q): ----- 0.071 -0.347 0.206 -0.449 -----
RESID 362 (D): 1.582 0.512 0.030 0.569 0.006 0.098
RESID 363 (G): 1.393 ----- ----- 0.540 ----- -0.084
RESID 364 (Y): ----- 0.009 -0.070 1.069 0.173 0.391
RESID 365 (L): 3.998 -0.115 -0.765 0.387 0.438 0.321
RESID 366 (A): 1.157 -0.178 0.034 1.099 0.260 0.300
RESID 367 (E): -1.993 0.066 -1.242 -0.292 0.066 -0.177
RESID 368 (S): 0.617 -0.160 -0.349 -0.036 0.041 -0.022
RESID 369 (I): -1.447 -0.105 -0.012 0.928 0.488 0.913
RESID 370 (N): -1.210 -0.138 2.001 1.320 0.423 -0.049
RESID 371 (K): 1.405 -0.014 0.444 0.633 -0.150 0.091
RESID 372 (D): 2.600 -0.406 0.508 1.136 0.721 0.217
RESID 373 (I): 2.747 -0.014 0.566 -0.322 -0.582 0.927
RESID 374 (E): 0.410 0.224 1.154 -0.386 -0.487 0.213
RESID 375 (E): 2.222 0.086 -0.078 0.444 -0.409 0.179
RESID 376 (C): -0.328 -0.073 -0.441 0.278 -0.299 0.102
RESID 377 (N): -1.028 -0.126 0.033 0.056 0.066 0.438
RESID 378 (A): 0.487 0.067 0.852 0.091 -0.645 0.363
RESID 379 (I): 1.699 0.062 0.108 -0.915 0.072 0.308
RESID 380 (I): 0.049 -0.371 -0.499 -0.199 0.420 0.263
RESID 381 (E): -1.614 0.093 -0.044 -0.678 0.054 0.066
RESID 382 (Q): -1.548 0.019 -0.853 -0.709 0.295 -0.062
RESID 383 (F): -0.015 0.252 -1.599 -3.146 -0.110 0.165
RESID 384 (I): -1.226 -0.068 0.360 -0.760 -0.035 0.152
RESID 385 (D): 1.771 0.035 -0.239 -0.192 -0.208 -0.145
RESID 386 (Y): -1.398 0.152 0.198 -1.056 -0.883 -0.080
RESID 387 (L): 0.127 0.016 -0.158 0.704 -0.017 0.056
DATA CS_STAT_INFO N RMS: 2.085 ppm Count: 99 Average Difference: 0.041 +/- 2.095 ppm
DATA CS_STAT_INFO HA RMS: 0.203 ppm Count: 110 Average Difference: -0.011 +/- 0.203 ppm
DATA CS_STAT_INFO C RMS: 0.847 ppm Count: 97 Average Difference: 0.066 +/- 0.849 ppm
DATA CS_STAT_INFO CA RMS: 0.850 ppm Count: 107 Average Difference: -0.013 +/- 0.854 ppm
DATA CS_STAT_INFO CB RMS: 0.603 ppm Count: 102 Average Difference: -0.025 +/- 0.606 ppm
DATA CS_STAT_INFO HN RMS: 0.430 ppm Count: 100 Average Difference: -0.167 +/- 0.399 ppm
############################################################################
For conformer 14:
Atom Original Corrected SPARTA Difference
RESID 280 (I): HA 4.190 4.190 3.977 0.213
RESID 280 (I): CA 61.650 61.650 62.428 -0.778
RESID 280 (I): CB 38.520 38.520 37.070 1.450
RESID 281 (T): HA 4.340 4.340 3.963 0.377
RESID 281 (T): CA 62.680 62.680 66.984 -4.304
RESID 281 (T): CB 69.630 69.630 68.494 1.136
RESID 283 (P): HA 4.230 4.230 4.407 -0.177
RESID 283 (P): CA 65.940 65.940 65.758 0.182
RESID 283 (P): CB 30.730 30.730 30.795 -0.065
RESID 284 (I): N 115.670 115.670 118.283 -2.613
RESID 284 (I): HA 3.420 3.420 3.854 -0.434
RESID 284 (I): C 177.820 177.820 178.208 -0.388
RESID 284 (I): CA 65.540 65.540 64.080 1.460
RESID 284 (I): CB 36.810 36.810 36.739 0.071
RESID 284 (I): H 7.300 7.300 7.369 -0.069
RESID 285 (I): N 121.880 121.880 121.139 0.741
RESID 285 (I): HA 3.800 3.800 3.793 0.007
RESID 285 (I): C 177.690 177.690 179.088 -1.398
RESID 285 (I): CA 62.880 62.880 63.002 -0.122
RESID 285 (I): CB 36.560 36.560 36.365 0.195
RESID 285 (I): H 7.880 7.880 7.728 0.152
RESID 286 (E): N 120.580 120.580 120.165 0.415
RESID 286 (E): HA 4.080 4.080 4.019 0.061
RESID 286 (E): C 180.980 180.980 179.630 1.350
RESID 286 (E): CA 59.630 59.630 59.898 -0.268
RESID 286 (E): CB 29.550 29.550 29.743 -0.193
RESID 286 (E): H 8.450 8.450 8.244 0.206
RESID 287 (L): N 121.340 121.340 119.835 1.505
RESID 287 (L): HA 4.010 4.010 4.059 -0.049
RESID 287 (L): C 178.030 178.030 178.877 -0.847
RESID 287 (L): CA 58.310 58.310 58.156 0.154
RESID 287 (L): CB 42.050 42.050 42.030 0.020
RESID 287 (L): H 8.490 8.490 8.045 0.445
RESID 288 (S): N 117.590 117.590 115.103 2.487
RESID 288 (S): HA 4.190 4.190 4.031 0.159
RESID 288 (S): C 175.660 175.660 176.978 -1.318
RESID 288 (S): CA 61.670 61.670 61.739 -0.069
RESID 288 (S): CB 62.490 62.490 62.923 -0.433
RESID 288 (S): H 8.330 8.330 8.250 0.080
RESID 289 (N): N 119.150 119.150 120.827 -1.677
RESID 289 (N): HA 4.450 4.450 4.527 -0.077
RESID 289 (N): C 178.480 178.480 177.860 0.620
RESID 289 (N): CA 55.870 55.870 55.974 -0.104
RESID 289 (N): CB 38.090 38.090 38.358 -0.268
RESID 289 (N): H 8.650 8.650 8.207 0.443
RESID 290 (T): N 117.650 117.650 117.026 0.624
RESID 290 (T): HA 3.830 3.830 3.974 -0.144
RESID 290 (T): C 175.030 175.030 176.044 -1.014
RESID 290 (T): CA 67.790 67.790 66.803 0.987
RESID 290 (T): CB 68.660 68.660 68.750 -0.090
RESID 290 (T): H 8.040 8.040 7.993 0.047
RESID 291 (A): N 124.470 124.470 124.427 0.043
RESID 291 (A): HA 3.850 3.850 3.917 -0.067
RESID 291 (A): C 178.470 178.470 179.143 -0.673
RESID 291 (A): CA 55.430 55.430 55.337 0.093
RESID 291 (A): CB 17.820 17.820 18.191 -0.371
RESID 291 (A): H 8.530 8.530 7.974 0.556
RESID 292 (D): N 117.560 117.560 118.904 -1.344
RESID 292 (D): HA 4.360 4.360 4.357 0.003
RESID 292 (D): C 178.420 178.420 178.877 -0.457
RESID 292 (D): CA 57.430 57.430 57.424 0.006
RESID 292 (D): CB 40.130 40.130 40.473 -0.343
RESID 292 (D): H 8.290 8.290 7.966 0.324
RESID 293 (K): N 119.100 119.100 119.879 -0.779
RESID 293 (K): HA 4.010 4.010 4.185 -0.175
RESID 293 (K): C 180.170 180.170 179.122 1.048
RESID 293 (K): CA 59.020 59.020 59.466 -0.446
RESID 293 (K): CB 32.270 32.270 32.469 -0.199
RESID 293 (K): H 7.690 7.690 7.518 0.172
RESID 294 (I): N 122.510 122.510 119.980 2.530
RESID 294 (I): HA 3.690 3.690 4.066 -0.376
RESID 294 (I): C 178.920 178.920 178.727 0.193
RESID 294 (I): CA 64.400 64.400 64.826 -0.426
RESID 294 (I): CB 38.320 38.320 37.924 0.396
RESID 294 (I): H 8.220 8.220 7.686 0.534
RESID 295 (A): N 123.270 123.270 121.946 1.324
RESID 295 (A): HA 3.850 3.850 4.078 -0.228
RESID 295 (A): C 179.390 179.390 178.937 0.453
RESID 295 (A): CA 55.370 55.370 54.802 0.568
RESID 295 (A): CB 17.880 17.880 18.380 -0.500
RESID 295 (A): H 8.580 8.580 7.800 0.780
RESID 296 (E): N 115.530 115.530 116.429 -0.899
RESID 296 (E): HA 4.160 4.160 4.193 -0.033
RESID 296 (E): C 176.560 176.560 177.589 -1.029
RESID 296 (E): CA 56.400 56.400 56.271 0.129
RESID 296 (E): CB 29.830 29.830 29.584 0.246
RESID 296 (E): H 7.680 7.680 7.777 -0.097
RESID 297 (G): N 105.910 105.910 108.052 -2.142
RESID 297 (G): C 174.160 174.160 174.378 -0.218
RESID 297 (G): CA 45.040 45.040 44.645 0.395
RESID 297 (G): H 7.820 7.820 7.981 -0.161
RESID 298 (N): N 120.260 120.260 121.498 -1.238
RESID 298 (N): HA 4.960 4.960 4.960 -0.000
RESID 298 (N): C 174.560 174.560 176.040 -1.480
RESID 298 (N): CA 51.800 51.800 52.175 -0.375
RESID 298 (N): CB 36.750 36.750 37.673 -0.923
RESID 298 (N): H 8.070 8.070 8.097 -0.027
RESID 299 (L): N 119.750 119.750 122.634 -2.884
RESID 299 (L): HA 3.950 3.950 4.030 -0.080
RESID 299 (L): C 176.390 176.390 178.249 -1.859
RESID 299 (L): CA 56.250 56.250 57.741 -1.491
RESID 299 (L): CB 41.260 41.260 41.664 -0.404
RESID 299 (L): H 7.850 7.850 7.550 0.300
RESID 300 (E): N 114.210 114.210 117.366 -3.156
RESID 300 (E): HA 4.230 4.230 4.223 0.007
RESID 300 (E): C 176.050 176.050 176.124 -0.074
RESID 300 (E): CA 55.640 55.640 56.290 -0.650
RESID 300 (E): CB 29.410 29.410 29.367 0.043
RESID 300 (E): H 7.840 7.840 8.500 -0.660
RESID 301 (A): N 124.010 124.010 124.235 -0.225
RESID 301 (A): HA 3.880 3.880 4.150 -0.270
RESID 301 (A): C 175.390 175.390 176.914 -1.524
RESID 301 (A): CA 52.890 52.890 52.519 0.371
RESID 301 (A): CB 18.570 18.570 19.180 -0.610
RESID 301 (A): H 6.770 6.770 7.283 -0.513
RESID 302 (E): N 120.120 120.120 121.776 -1.656
RESID 302 (E): HA 4.080 4.080 4.218 -0.138
RESID 302 (E): C 176.510 176.510 176.164 0.346
RESID 302 (E): CA 55.150 55.150 55.688 -0.538
RESID 302 (E): CB 30.160 30.160 30.643 -0.483
RESID 302 (E): H 7.880 7.880 8.317 -0.437
RESID 303 (V): N 129.020 129.020 126.612 2.408
RESID 303 (V): HA 4.230 4.230 4.262 -0.032
RESID 303 (V): CA 60.440 60.440 60.803 -0.363
RESID 303 (V): CB 31.760 31.760 31.848 -0.088
RESID 303 (V): H 8.890 8.890 8.141 0.749
RESID 304 (P): HA 4.400 4.400 4.558 -0.158
RESID 304 (P): CA 62.790 62.790 62.285 0.505
RESID 304 (P): CB 32.120 32.120 32.704 -0.584
RESID 305 (H): N 103.640 103.640 112.732 -9.092
RESID 305 (H): HA 4.210 4.210 4.201 0.009
RESID 305 (H): C 175.590 175.590 176.947 -1.357
RESID 305 (H): CA 57.950 57.950 57.470 0.480
RESID 305 (H): CB 27.910 27.910 27.449 0.461
RESID 305 (H): H 7.780 7.780 8.320 -0.540
RESID 306 (Q): N 114.840 114.840 117.766 -2.926
RESID 306 (Q): HA 3.990 3.990 4.038 -0.048
RESID 306 (Q): C 176.290 176.290 176.819 -0.529
RESID 306 (Q): CA 58.680 58.680 59.066 -0.386
RESID 306 (Q): CB 30.630 30.630 28.932 1.698
RESID 306 (Q): H 8.010 8.010 8.315 -0.305
RESID 307 (N): N 113.230 113.230 115.027 -1.797
RESID 307 (N): HA 4.640 4.640 4.622 0.018
RESID 307 (N): C 175.610 175.610 175.329 0.281
RESID 307 (N): CA 52.800 52.800 53.702 -0.902
RESID 307 (N): CB 37.630 37.630 38.388 -0.758
RESID 307 (N): H 8.360 8.360 8.353 0.007
RESID 308 (R): N 119.580 119.580 121.026 -1.446
RESID 308 (R): HA 4.140 4.140 4.287 -0.147
RESID 308 (R): CA 56.950 56.950 56.823 0.127
RESID 308 (R): CB 33.030 33.030 30.983 2.047
RESID 308 (R): H 7.160 7.160 7.431 -0.271
RESID 309 (A): HA 4.530 4.530 4.289 0.241
RESID 309 (A): C 176.610 176.610 177.043 -0.433
RESID 309 (A): CA 51.650 51.650 52.626 -0.976
RESID 309 (A): CB 18.830 18.830 19.197 -0.367
RESID 310 (D): N 117.680 117.680 118.977 -1.297
RESID 310 (D): HA 4.660 4.660 4.643 0.017
RESID 310 (D): C 176.740 176.740 177.103 -0.363
RESID 310 (D): CA 52.240 52.240 52.992 -0.752
RESID 310 (D): CB 41.580 41.580 40.654 0.926
RESID 310 (D): H 7.460 7.460 7.706 -0.246
RESID 311 (E): N 118.110 118.110 117.362 0.748
RESID 311 (E): HA 3.870 3.870 4.061 -0.191
RESID 311 (E): C 177.440 177.440 178.471 -1.031
RESID 311 (E): CA 60.460 60.460 59.866 0.594
RESID 311 (E): CB 27.660 27.660 29.406 -1.746
RESID 311 (E): H 9.910 9.910 8.648 1.262
RESID 312 (I): N 118.790 118.790 119.372 -0.582
RESID 312 (I): HA 3.570 3.570 3.865 -0.295
RESID 312 (I): C 177.460 177.460 178.166 -0.706
RESID 312 (I): CA 63.170 63.170 62.837 0.333
RESID 312 (I): CB 35.770 35.770 36.650 -0.880
RESID 312 (I): H 7.420 7.420 7.634 -0.214
RESID 313 (G): N 108.320 108.320 109.188 -0.868
RESID 313 (G): C 176.200 176.200 176.132 0.068
RESID 313 (G): CA 47.090 47.090 47.352 -0.263
RESID 313 (G): H 7.510 7.510 7.926 -0.416
RESID 314 (I): N 121.890 121.890 122.622 -0.732
RESID 314 (I): HA 3.630 3.630 3.695 -0.065
RESID 314 (I): C 179.070 179.070 177.619 1.451
RESID 314 (I): CA 64.750 64.750 65.121 -0.371
RESID 314 (I): CB 37.610 37.610 37.992 -0.382
RESID 314 (I): H 7.390 7.390 7.731 -0.341
RESID 315 (L): N 121.370 121.370 121.467 -0.097
RESID 315 (L): HA 4.120 4.120 4.072 0.048
RESID 315 (L): C 178.560 178.560 178.197 0.363
RESID 315 (L): CA 57.620 57.620 57.848 -0.228
RESID 315 (L): CB 41.490 41.490 41.637 -0.147
RESID 315 (L): H 7.770 7.770 7.760 0.010
RESID 316 (A): N 123.480 123.480 121.837 1.643
RESID 316 (A): HA 3.840 3.840 3.954 -0.114
RESID 316 (A): C 179.700 179.700 179.651 0.049
RESID 316 (A): CA 56.180 56.180 55.481 0.699
RESID 316 (A): CB 19.870 19.870 18.413 1.457
RESID 316 (A): H 9.020 9.020 7.913 1.107
RESID 317 (K): N 116.890 116.890 118.455 -1.565
RESID 317 (K): HA 3.900 3.900 4.016 -0.116
RESID 317 (K): C 179.730 179.730 179.178 0.552
RESID 317 (K): CA 60.430 60.430 59.402 1.028
RESID 317 (K): H 8.320 8.320 7.994 0.326
RESID 318 (S): N 119.130 119.130 115.704 3.426
RESID 318 (S): HA 4.340 4.340 4.194 0.146
RESID 318 (S): C 177.430 177.430 176.770 0.660
RESID 318 (S): CA 62.630 62.630 61.565 1.065
RESID 318 (S): CB 63.050 63.050 63.024 0.026
RESID 318 (S): H 8.060 8.060 7.946 0.114
RESID 319 (I): N 124.020 124.020 123.044 0.976
RESID 319 (I): HA 3.640 3.640 3.683 -0.043
RESID 319 (I): C 177.190 177.190 177.856 -0.666
RESID 319 (I): CA 65.020 65.020 65.048 -0.028
RESID 319 (I): CB 36.790 36.790 37.654 -0.864
RESID 319 (I): H 8.250 8.250 7.778 0.472
RESID 320 (E): N 123.090 123.090 120.736 2.354
RESID 320 (E): HA 4.600 4.600 3.954 0.646
RESID 320 (E): C 178.190 178.190 178.641 -0.451
RESID 320 (E): CA 58.430 58.430 59.447 -1.017
RESID 320 (E): CB 27.700 27.700 29.215 -1.515
RESID 320 (E): H 8.390 8.390 8.024 0.366
RESID 321 (R): N 119.760 119.760 119.212 0.548
RESID 321 (R): HA 3.930 3.930 4.049 -0.119
RESID 321 (R): C 179.950 179.950 179.042 0.908
RESID 321 (R): CA 60.440 60.440 59.367 1.073
RESID 321 (R): CB 29.770 29.770 30.146 -0.376
RESID 321 (R): H 8.000 8.000 7.795 0.205
RESID 322 (L): N 121.360 121.360 119.532 1.828
RESID 322 (L): HA 4.020 4.020 4.049 -0.029
RESID 322 (L): C 178.040 178.040 179.028 -0.988
RESID 322 (L): CA 58.550 58.550 57.841 0.709
RESID 322 (L): CB 41.650 41.650 41.568 0.082
RESID 322 (L): H 7.870 7.870 7.892 -0.022
RESID 323 (R): N 121.390 121.390 119.235 2.155
RESID 323 (R): HA 3.690 3.690 3.918 -0.228
RESID 323 (R): C 178.120 178.120 178.337 -0.217
RESID 323 (R): CA 60.630 60.630 59.678 0.952
RESID 323 (R): CB 30.230 30.230 29.939 0.291
RESID 323 (R): H 8.730 8.730 7.937 0.793
RESID 324 (R): N 116.720 116.720 119.055 -2.335
RESID 324 (R): HA 3.840 3.840 3.988 -0.148
RESID 324 (R): C 179.060 179.060 178.429 0.631
RESID 324 (R): CA 59.930 59.930 59.866 0.064
RESID 324 (R): CB 29.830 29.830 30.125 -0.295
RESID 324 (R): H 8.550 8.550 8.054 0.496
RESID 325 (S): N 117.600 117.600 116.122 1.478
RESID 325 (S): HA 4.120 4.120 4.192 -0.072
RESID 325 (S): C 176.050 176.050 176.913 -0.863
RESID 325 (S): CA 62.630 62.630 62.310 0.320
RESID 325 (S): CB 62.950 62.950 62.758 0.192
RESID 325 (S): H 8.170 8.170 7.815 0.355
RESID 326 (L): N 123.730 123.730 122.254 1.476
RESID 326 (L): HA 3.990 3.990 3.975 0.015
RESID 326 (L): C 177.380 177.380 178.567 -1.187
RESID 326 (L): CA 58.580 58.580 57.964 0.616
RESID 326 (L): CB 42.190 42.190 41.578 0.612
RESID 326 (L): H 8.190 8.190 7.855 0.335
RESID 327 (K): N 119.170 119.170 119.060 0.110
RESID 327 (K): HA 3.860 3.860 3.857 0.003
RESID 327 (K): C 179.050 179.050 178.931 0.119
RESID 327 (K): CA 59.700 59.700 59.667 0.033
RESID 327 (K): CB 32.020 32.020 32.322 -0.302
RESID 327 (K): H 8.580 8.580 7.987 0.593
RESID 328 (Q): N 118.180 118.180 118.476 -0.296
RESID 328 (Q): HA 4.080 4.080 4.085 -0.005
RESID 328 (Q): C 177.960 177.960 178.777 -0.817
RESID 328 (Q): CA 58.690 58.690 58.765 -0.075
RESID 328 (Q): CB 28.450 28.450 28.623 -0.173
RESID 328 (Q): H 8.080 8.080 7.934 0.146
RESID 329 (L): N 118.740 118.740 120.072 -1.332
RESID 329 (L): HA 4.150 4.150 4.060 0.090
RESID 329 (L): C 179.580 179.580 179.120 0.460
RESID 329 (L): CA 58.080 58.080 57.831 0.249
RESID 329 (L): CB 42.620 42.620 41.705 0.915
RESID 329 (L): H 7.680 7.680 8.011 -0.331
RESID 330 (A): N 123.330 123.330 122.115 1.215
RESID 330 (A): HA 4.050 4.050 3.917 0.133
RESID 330 (A): C 180.530 180.530 179.402 1.128
RESID 330 (A): CA 55.630 55.630 55.482 0.148
RESID 330 (A): CB 18.320 18.320 18.011 0.309
RESID 330 (A): H 8.390 8.390 7.987 0.403
RESID 331 (D): N 121.350 121.350 118.901 2.449
RESID 331 (D): HA 4.420 4.420 4.334 0.086
RESID 331 (D): C 179.100 179.100 178.437 0.663
RESID 331 (D): CA 57.430 57.430 57.300 0.130
RESID 331 (D): CB 39.630 39.630 40.082 -0.452
RESID 331 (D): H 8.820 8.820 8.010 0.810
RESID 332 (D): N 121.570 121.570 120.283 1.287
RESID 332 (D): HA 4.490 4.490 4.357 0.133
RESID 332 (D): C 179.080 179.080 178.710 0.370
RESID 332 (D): CA 57.380 57.380 57.147 0.233
RESID 332 (D): CB 40.440 40.440 40.507 -0.067
RESID 332 (D): H 8.420 8.420 8.208 0.212
RESID 333 (R): N 120.250 120.250 120.182 0.068
RESID 333 (R): HA 3.940 3.940 4.053 -0.113
RESID 333 (R): C 177.770 177.770 178.600 -0.830
RESID 333 (R): CA 58.790 58.790 59.135 -0.345
RESID 333 (R): CB 30.300 30.300 30.042 0.258
RESID 333 (R): H 7.900 7.900 7.811 0.089
RESID 334 (T): N 115.160 115.160 116.406 -1.246
RESID 334 (T): HA 3.960 3.960 4.042 -0.082
RESID 334 (T): C 176.690 176.690 176.645 0.045
RESID 334 (T): CA 66.430 66.430 67.082 -0.652
RESID 334 (T): CB 68.720 68.720 68.602 0.118
RESID 334 (T): H 7.940 7.940 7.600 0.340
RESID 335 (L): N 123.040 123.040 121.586 1.454
RESID 335 (L): HA 4.070 4.070 3.979 0.091
RESID 335 (L): C 180.040 180.040 178.936 1.104
RESID 335 (L): CA 57.690 57.690 57.692 -0.002
RESID 335 (L): CB 41.810 41.810 41.564 0.246
RESID 335 (L): H 7.860 7.860 7.804 0.056
RESID 336 (L): N 121.600 121.600 120.479 1.121
RESID 336 (L): HA 4.020 4.020 3.882 0.138
RESID 336 (L): C 179.360 179.360 178.453 0.907
RESID 336 (L): CA 57.900 57.900 58.305 -0.405
RESID 336 (L): CB 41.970 41.970 41.879 0.091
RESID 336 (L): H 8.180 8.180 8.078 0.102
RESID 337 (M): N 116.900 116.900 118.692 -1.792
RESID 337 (M): HA 4.110 4.110 3.901 0.209
RESID 337 (M): C 179.750 179.750 177.943 1.807
RESID 337 (M): CA 57.850 57.850 59.281 -1.431
RESID 337 (M): CB 32.200 32.200 32.509 -0.309
RESID 337 (M): H 8.160 8.160 7.692 0.468
RESID 338 (A): N 122.990 122.990 120.543 2.447
RESID 338 (A): HA 4.110 4.110 4.018 0.092
RESID 338 (A): C 180.420 180.420 179.572 0.848
RESID 338 (A): CA 55.270 55.270 55.365 -0.095
RESID 338 (A): CB 17.960 17.960 18.020 -0.060
RESID 338 (A): H 8.090 8.090 7.808 0.282
RESID 339 (G): N 106.980 106.980 106.899 0.081
RESID 339 (G): C 175.240 175.240 176.299 -1.059
RESID 339 (G): CA 47.190 47.190 47.239 -0.049
RESID 339 (G): H 8.070 8.070 7.973 0.097
RESID 340 (V): N 120.660 120.660 122.303 -1.643
RESID 340 (V): HA 3.780 3.780 3.633 0.147
RESID 340 (V): C 176.960 176.960 178.146 -1.186
RESID 340 (V): CA 65.620 65.620 66.303 -0.683
RESID 340 (V): CB 31.690 31.690 31.060 0.630
RESID 340 (V): H 8.100 8.100 7.800 0.300
RESID 341 (S): N 112.150 112.150 115.331 -3.181
RESID 341 (S): HA 4.000 4.000 4.048 -0.048
RESID 341 (S): C 175.860 175.860 176.689 -0.829
RESID 341 (S): CA 61.240 61.240 61.957 -0.717
RESID 341 (S): CB 63.260 63.260 62.961 0.299
RESID 341 (S): H 7.810 7.810 7.870 -0.060
RESID 342 (H): N 118.910 118.910 121.369 -2.459
RESID 342 (H): HA 4.440 4.440 4.251 0.189
RESID 342 (H): C 177.780 177.780 177.972 -0.192
RESID 342 (H): CA 59.160 59.160 59.979 -0.819
RESID 342 (H): CB 30.400 30.400 30.077 0.323
RESID 342 (H): H 7.830 7.830 7.901 -0.071
RESID 343 (D): N 120.590 120.590 119.912 0.678
RESID 343 (D): HA 4.440 4.440 4.447 -0.007
RESID 343 (D): C 178.470 178.470 178.988 -0.518
RESID 343 (D): CA 57.500 57.500 57.230 0.270
RESID 343 (D): CB 39.880 39.880 40.428 -0.548
RESID 343 (D): H 8.580 8.580 8.052 0.528
RESID 344 (L): N 117.900 117.900 119.992 -2.092
RESID 344 (L): HA 4.190 4.190 3.993 0.197
RESID 344 (L): C 177.010 177.010 178.331 -1.321
RESID 344 (L): CA 56.810 56.810 57.317 -0.507
RESID 344 (L): CB 43.300 43.300 41.499 1.801
RESID 344 (L): H 8.300 8.300 7.958 0.342
RESID 345 (R): N 114.380 114.380 118.280 -3.900
RESID 345 (R): HA 3.930 3.930 3.910 0.020
RESID 345 (R): C 178.840 178.840 178.283 0.557
RESID 345 (R): CA 59.420 59.420 59.762 -0.342
RESID 345 (R): CB 30.210 30.210 29.983 0.227
RESID 345 (R): H 7.280 7.280 7.804 -0.524
RESID 346 (T): N 115.370 115.370 115.149 0.221
RESID 346 (T): HA 4.060 4.060 4.139 -0.079
RESID 346 (T): CA 68.800 68.800 68.546 0.254
RESID 346 (T): CB 66.590 66.590 66.319 0.271
RESID 346 (T): H 7.540 7.540 7.670 -0.130
RESID 347 (P): HA 4.090 4.090 4.265 -0.175
RESID 347 (P): CA 65.860 65.860 65.842 0.018
RESID 347 (P): CB 31.380 31.380 31.260 0.120
RESID 348 (L): N 114.830 114.830 118.891 -4.061
RESID 348 (L): HA 3.950 3.950 3.893 0.057
RESID 348 (L): C 179.120 179.120 179.000 0.120
RESID 348 (L): CA 58.450 58.450 58.329 0.121
RESID 348 (L): CB 41.320 41.320 41.289 0.031
RESID 348 (L): H 6.970 6.970 7.604 -0.634
RESID 349 (T): N 116.230 116.230 114.585 1.645
RESID 349 (T): HA 3.880 3.880 3.906 -0.026
RESID 349 (T): C 176.100 176.100 176.753 -0.653
RESID 349 (T): CA 66.760 66.760 66.685 0.075
RESID 349 (T): CB 68.770 68.770 68.290 0.480
RESID 349 (T): H 8.090 8.090 7.977 0.113
RESID 350 (R): N 121.190 121.190 122.278 -1.088
RESID 350 (R): HA 3.970 3.970 4.035 -0.065
RESID 350 (R): C 180.130 180.130 178.714 1.416
RESID 350 (R): CA 61.030 61.030 59.596 1.434
RESID 350 (R): CB 31.080 31.080 30.024 1.056
RESID 350 (R): H 7.570 7.570 7.625 -0.055
RESID 351 (I): N 122.150 122.150 119.574 2.576
RESID 351 (I): HA 3.700 3.700 3.616 0.084
RESID 351 (I): C 177.070 177.070 177.797 -0.727
RESID 351 (I): CA 65.560 65.560 65.188 0.372
RESID 351 (I): CB 37.650 37.650 37.585 0.065
RESID 351 (I): H 8.060 8.060 7.862 0.198
RESID 352 (R): N 120.120 120.120 120.621 -0.501
RESID 352 (R): HA 3.930 3.930 4.030 -0.100
RESID 352 (R): C 179.580 179.580 178.986 0.594
RESID 352 (R): CA 59.340 59.340 59.576 -0.236
RESID 352 (R): CB 29.690 29.690 30.228 -0.538
RESID 352 (R): H 7.700 7.700 7.715 -0.015
RESID 353 (L): N 119.970 119.970 119.223 0.747
RESID 353 (L): HA 4.000 4.000 3.981 0.019
RESID 353 (L): C 179.600 179.600 178.783 0.817
RESID 353 (L): CA 57.910 57.910 58.193 -0.283
RESID 353 (L): CB 41.430 41.430 41.765 -0.335
RESID 353 (L): H 8.260 8.260 7.782 0.478
RESID 354 (A): N 122.390 122.390 120.612 1.778
RESID 354 (A): HA 4.070 4.070 3.999 0.071
RESID 354 (A): C 180.620 180.620 179.387 1.233
RESID 354 (A): CA 55.270 55.270 55.116 0.154
RESID 354 (A): CB 18.030 18.030 18.470 -0.440
RESID 354 (A): H 7.850 7.850 7.855 -0.005
RESID 355 (T): N 107.540 107.540 110.630 -3.090
RESID 355 (T): HA 3.990 3.990 4.061 -0.071
RESID 355 (T): C 177.250 177.250 176.745 0.505
RESID 355 (T): CA 64.970 64.970 65.200 -0.230
RESID 355 (T): CB 69.020 69.020 68.485 0.535
RESID 355 (T): H 7.930 7.930 8.021 -0.091
RESID 356 (E): N 120.380 120.380 120.110 0.270
RESID 356 (E): HA 4.090 4.090 4.255 -0.165
RESID 356 (E): C 177.280 177.280 177.440 -0.160
RESID 356 (E): CA 58.020 58.020 57.957 0.063
RESID 356 (E): CB 29.490 29.490 29.342 0.148
RESID 356 (E): H 7.380 7.380 7.624 -0.244
RESID 357 (M): N 115.510 115.510 116.790 -1.280
RESID 357 (M): HA 4.480 4.480 4.311 0.169
RESID 357 (M): C 176.140 176.140 176.451 -0.311
RESID 357 (M): CA 54.810 54.810 55.893 -1.083
RESID 357 (M): CB 32.660 32.660 33.466 -0.806
RESID 357 (M): H 7.480 7.480 7.326 0.154
RESID 358 (M): N 119.530 119.530 118.504 1.026
RESID 358 (M): HA 4.020 4.020 4.280 -0.260
RESID 358 (M): C 175.670 175.670 176.487 -0.817
RESID 358 (M): CA 57.430 57.430 55.720 1.710
RESID 358 (M): CB 33.860 33.860 33.081 0.779
RESID 358 (M): H 7.010 7.010 7.367 -0.357
RESID 359 (S): N 119.110 119.110 118.403 0.707
RESID 359 (S): HA 4.300 4.300 4.546 -0.246
RESID 359 (S): C 176.160 176.160 175.391 0.769
RESID 359 (S): CA 59.170 59.170 57.833 1.337
RESID 359 (S): CB 64.540 64.540 64.656 -0.116
RESID 359 (S): H 9.630 9.630 8.311 1.319
RESID 360 (E): N 124.090 124.090 121.031 3.059
RESID 360 (E): CA 58.880 58.880 59.055 -0.175
RESID 360 (E): CB 29.560 29.560 29.372 0.188
RESID 360 (E): H 8.810 8.810 8.926 -0.116
RESID 361 (Q): HA 4.220 4.220 4.194 0.026
RESID 361 (Q): C 176.370 176.370 177.131 -0.761
RESID 361 (Q): CA 58.440 58.440 58.019 0.421
RESID 361 (Q): CB 28.290 28.290 28.566 -0.276
RESID 362 (D): N 118.700 118.700 118.289 0.411
RESID 362 (D): HA 5.070 5.070 4.509 0.561
RESID 362 (D): C 176.740 176.740 176.328 0.412
RESID 362 (D): CA 53.710 53.710 53.160 0.550
RESID 362 (D): CB 40.980 40.980 41.057 -0.077
RESID 362 (D): H 7.640 7.640 7.557 0.083
RESID 363 (G): N 110.410 110.410 109.149 1.261
RESID 363 (G): CA 47.890 47.890 47.446 0.444
RESID 363 (G): H 7.940 7.940 7.959 -0.019
RESID 364 (Y): HA 4.430 4.430 4.507 -0.077
RESID 364 (Y): C 177.600 177.600 177.895 -0.295
RESID 364 (Y): CA 59.970 59.970 59.021 0.949
RESID 364 (Y): CB 37.100 37.100 36.842 0.258
RESID 364 (Y): H 8.470 8.470 8.184 0.286
RESID 365 (L): N 124.000 124.000 119.887 4.113
RESID 365 (L): HA 3.920 3.920 3.942 -0.022
RESID 365 (L): C 178.180 178.180 178.650 -0.470
RESID 365 (L): CA 57.050 57.050 56.602 0.447
RESID 365 (L): CB 41.930 41.930 41.021 0.909
RESID 365 (L): H 7.080 7.080 7.060 0.020
RESID 366 (A): N 123.150 123.150 122.257 0.893
RESID 366 (A): HA 3.790 3.790 3.980 -0.190
RESID 366 (A): C 179.610 179.610 179.606 0.004
RESID 366 (A): CA 55.910 55.910 54.766 1.144
RESID 366 (A): CB 18.450 18.450 18.280 0.170
RESID 366 (A): H 7.880 7.880 7.765 0.115
RESID 367 (E): N 116.750 116.750 117.892 -1.142
RESID 367 (E): HA 4.010 4.010 3.958 0.052
RESID 367 (E): C 177.910 177.910 178.925 -1.015
RESID 367 (E): CA 59.420 59.420 59.488 -0.068
RESID 367 (E): CB 29.620 29.620 29.343 0.277
RESID 367 (E): H 8.100 8.100 8.323 -0.223
RESID 368 (S): N 115.480 115.480 115.188 0.292
RESID 368 (S): HA 4.060 4.060 4.207 -0.147
RESID 368 (S): C 176.360 176.360 176.525 -0.165
RESID 368 (S): CA 61.610 61.610 61.310 0.300
RESID 368 (S): CB 63.080 63.080 62.776 0.304
RESID 368 (S): H 7.520 7.520 7.398 0.122
RESID 369 (I): N 121.710 121.710 121.797 -0.087
RESID 369 (I): HA 4.000 4.000 3.989 0.011
RESID 369 (I): C 178.000 178.000 178.013 -0.013
RESID 369 (I): CA 65.470 65.470 64.795 0.675
RESID 369 (I): CB 38.030 38.030 37.593 0.437
RESID 369 (I): H 8.400 8.400 7.467 0.933
RESID 370 (N): N 117.810 117.810 118.665 -0.855
RESID 370 (N): HA 4.290 4.290 4.391 -0.101
RESID 370 (N): C 179.730 179.730 177.456 2.274
RESID 370 (N): CA 57.340 57.340 56.383 0.957
RESID 370 (N): CB 38.280 38.280 38.038 0.242
RESID 370 (N): H 8.270 8.270 8.164 0.106
RESID 371 (K): N 121.220 121.220 121.033 0.187
RESID 371 (K): HA 4.090 4.090 4.003 0.087
RESID 371 (K): C 179.250 179.250 178.415 0.835
RESID 371 (K): CA 59.650 59.650 59.533 0.117
RESID 371 (K): CB 31.730 31.730 32.401 -0.671
RESID 371 (K): H 7.960 7.960 7.926 0.034
RESID 372 (D): N 122.870 122.870 119.723 3.147
RESID 372 (D): HA 4.060 4.060 4.429 -0.369
RESID 372 (D): C 179.300 179.300 178.881 0.419
RESID 372 (D): CA 58.400 58.400 57.504 0.896
RESID 372 (D): CB 41.130 41.130 40.499 0.631
RESID 372 (D): H 7.920 7.920 7.728 0.192
RESID 373 (I): N 123.090 123.090 120.237 2.853
RESID 373 (I): HA 3.620 3.620 3.656 -0.036
RESID 373 (I): C 178.330 178.330 177.676 0.654
RESID 373 (I): CA 65.080 65.080 65.553 -0.473
RESID 373 (I): CB 37.260 37.260 37.739 -0.479
RESID 373 (I): H 8.720 8.720 7.832 0.888
RESID 374 (E): N 120.550 120.550 120.197 0.353
RESID 374 (E): HA 4.120 4.120 3.882 0.238
RESID 374 (E): C 179.740 179.740 178.589 1.151
RESID 374 (E): CA 59.570 59.570 60.080 -0.510
RESID 374 (E): CB 28.910 28.910 29.403 -0.493
RESID 374 (E): H 8.100 8.100 7.959 0.141
RESID 375 (E): N 122.040 122.040 119.660 2.380
RESID 375 (E): HA 4.140 4.140 4.048 0.092
RESID 375 (E): C 178.810 178.810 178.915 -0.105
RESID 375 (E): CA 59.830 59.830 59.317 0.513
RESID 375 (E): CB 29.220 29.220 29.597 -0.377
RESID 375 (E): H 8.060 8.060 7.809 0.251
RESID 376 (C): N 117.330 117.330 117.830 -0.500
RESID 376 (C): HA 3.960 3.960 4.048 -0.088
RESID 376 (C): C 176.540 176.540 176.949 -0.409
RESID 376 (C): CA 64.510 64.510 64.527 -0.017
RESID 376 (C): CB 27.270 27.270 27.276 -0.007
RESID 376 (C): H 8.130 8.130 8.079 0.051
RESID 377 (N): N 117.140 117.140 118.180 -1.040
RESID 377 (N): HA 4.290 4.290 4.405 -0.115
RESID 377 (N): C 176.980 176.980 177.625 -0.645
RESID 377 (N): CA 56.460 56.460 56.161 0.299
RESID 377 (N): CB 38.440 38.440 37.904 0.536
RESID 377 (N): H 8.430 8.430 7.984 0.446
RESID 378 (A): N 123.350 123.350 123.359 -0.009
RESID 378 (A): HA 4.130 4.130 4.066 0.064
RESID 378 (A): C 180.510 180.510 179.686 0.824
RESID 378 (A): CA 55.120 55.120 55.106 0.014
RESID 378 (A): CB 17.960 17.960 18.368 -0.408
RESID 378 (A): H 8.130 8.130 7.873 0.257
RESID 379 (I): N 120.880 120.880 119.440 1.440
RESID 379 (I): HA 3.680 3.680 3.723 -0.043
RESID 379 (I): C 178.260 178.260 178.616 -0.356
RESID 379 (I): CA 64.860 64.860 65.684 -0.824
RESID 379 (I): CB 38.080 38.080 38.119 -0.039
RESID 379 (I): H 8.010 8.010 7.750 0.260
RESID 380 (I): N 119.970 119.970 120.031 -0.061
RESID 380 (I): HA 3.430 3.430 3.755 -0.325
RESID 380 (I): C 177.660 177.660 178.229 -0.569
RESID 380 (I): CA 65.490 65.490 65.840 -0.350
RESID 380 (I): CB 38.060 38.060 37.665 0.395
RESID 380 (I): H 8.060 8.060 7.792 0.268
RESID 381 (E): N 118.640 118.640 119.678 -1.038
RESID 381 (E): HA 3.970 3.970 3.963 0.007
RESID 381 (E): C 178.440 178.440 179.015 -0.575
RESID 381 (E): CA 59.260 59.260 59.796 -0.536
RESID 381 (E): CB 29.570 29.570 29.286 0.284
RESID 381 (E): H 8.140 8.140 8.010 0.130
RESID 382 (Q): N 117.770 117.770 119.055 -1.285
RESID 382 (Q): HA 4.040 4.040 4.014 0.026
RESID 382 (Q): C 177.550 177.550 178.621 -1.071
RESID 382 (Q): CA 58.170 58.170 58.885 -0.715
RESID 382 (Q): CB 28.770 28.770 28.720 0.050
RESID 382 (Q): H 7.710 7.710 7.758 -0.048
RESID 383 (F): N 118.750 118.750 119.373 -0.623
RESID 383 (F): HA 4.490 4.490 4.232 0.258
RESID 383 (F): C 176.570 176.570 178.004 -1.434
RESID 383 (F): CA 59.360 59.360 62.391 -3.031
RESID 383 (F): CB 38.760 38.760 38.825 -0.065
RESID 383 (F): H 7.880 7.880 7.866 0.014
RESID 384 (I): N 118.200 118.200 119.666 -1.466
RESID 384 (I): HA 3.720 3.720 3.805 -0.085
RESID 384 (I): C 177.450 177.450 177.228 0.222
RESID 384 (I): CA 64.280 64.280 64.896 -0.616
RESID 384 (I): CB 37.870 37.870 37.845 0.025
RESID 384 (I): H 7.950 7.950 7.799 0.151
RESID 385 (D): N 119.750 119.750 118.553 1.197
RESID 385 (D): HA 4.440 4.440 4.384 0.056
RESID 385 (D): C 177.620 177.620 178.033 -0.413
RESID 385 (D): CA 56.500 56.500 56.812 -0.312
RESID 385 (D): CB 40.860 40.860 41.108 -0.248
RESID 385 (D): H 7.840 7.840 7.860 -0.020
RESID 386 (Y): N 118.370 118.370 119.312 -0.942
RESID 386 (Y): HA 4.430 4.430 4.284 0.146
RESID 386 (Y): C 176.320 176.320 176.306 0.014
RESID 386 (Y): CA 58.940 58.940 60.749 -1.809
RESID 386 (Y): CB 38.440 38.440 39.442 -1.002
RESID 386 (Y): H 7.760 7.760 7.818 -0.058
RESID 387 (L): N 119.730 119.730 119.313 0.417
RESID 387 (L): HA 4.230 4.230 4.496 -0.266
RESID 387 (L): C 175.900 175.900 176.182 -0.282
RESID 387 (L): CA 55.090 55.090 54.168 0.922
RESID 387 (L): CB 42.670 42.670 43.279 -0.609
RESID 387 (L): H 7.660 7.660 7.764 -0.104
N HA C CA CB H
RESID 281 (T): ----- 0.377 ----- -4.304 1.136 -----
RESID 283 (P): ----- -0.177 ----- 0.182 -0.065 -----
RESID 284 (I): -2.613 -0.434 -0.388 1.460 0.071 -0.069
RESID 285 (I): 0.741 0.007 -1.398 -0.122 0.195 0.152
RESID 286 (E): 0.415 0.061 1.350 -0.268 -0.193 0.206
RESID 287 (L): 1.505 -0.049 -0.847 0.154 0.020 0.445
RESID 288 (S): 2.487 0.159 -1.318 -0.069 -0.433 0.080
RESID 289 (N): -1.677 -0.077 0.620 -0.104 -0.268 0.443
RESID 290 (T): 0.624 -0.144 -1.014 0.987 -0.090 0.047
RESID 291 (A): 0.043 -0.067 -0.673 0.093 -0.371 0.556
RESID 292 (D): -1.344 0.003 -0.457 0.006 -0.343 0.324
RESID 293 (K): -0.779 -0.175 1.048 -0.446 -0.199 0.172
RESID 294 (I): 2.530 -0.376 0.193 -0.426 0.396 0.534
RESID 295 (A): 1.324 -0.228 0.453 0.568 -0.500 0.780
RESID 296 (E): -0.899 -0.033 -1.029 0.129 0.246 -0.097
RESID 297 (G): -2.142 ----- -0.218 0.395 ----- -0.161
RESID 298 (N): -1.238 -0.000 -1.480 -0.375 -0.923 -0.027
RESID 299 (L): -2.884 -0.080 -1.859 -1.491 -0.404 0.300
RESID 300 (E): -3.156 0.007 -0.074 -0.650 0.043 -0.660
RESID 301 (A): -0.225 -0.270 -1.524 0.371 -0.610 -0.513
RESID 302 (E): -1.656 -0.138 0.346 -0.538 -0.483 -0.437
RESID 303 (V): 2.408 -0.032 ----- -0.363 -0.088 0.749
RESID 304 (P): ----- -0.158 ----- 0.505 -0.584 -----
RESID 305 (H): -9.092 0.009 -1.357 0.480 0.461 -0.540
RESID 306 (Q): -2.926 -0.048 -0.529 -0.386 1.698 -0.305
RESID 307 (N): -1.797 0.018 0.281 -0.902 -0.758 0.007
RESID 308 (R): -1.446 -0.147 ----- 0.127 2.047 -0.271
RESID 309 (A): ----- 0.241 -0.433 -0.976 -0.367 -----
RESID 310 (D): -1.297 0.017 -0.363 -0.752 0.926 -0.246
RESID 311 (E): 0.748 -0.191 -1.031 0.594 -1.746 1.262
RESID 312 (I): -0.582 -0.295 -0.706 0.333 -0.880 -0.214
RESID 313 (G): -0.868 ----- 0.068 -0.263 ----- -0.416
RESID 314 (I): -0.732 -0.065 1.451 -0.371 -0.382 -0.341
RESID 315 (L): -0.097 0.048 0.363 -0.228 -0.147 0.010
RESID 316 (A): 1.643 -0.114 0.049 0.699 1.457 1.107
RESID 317 (K): -1.565 -0.116 0.552 1.028 ----- 0.326
RESID 318 (S): 3.426 0.146 0.660 1.065 0.026 0.114
RESID 319 (I): 0.976 -0.043 -0.666 -0.028 -0.864 0.472
RESID 320 (E): 2.354 0.646 -0.451 -1.017 -1.515 0.366
RESID 321 (R): 0.548 -0.119 0.908 1.073 -0.376 0.205
RESID 322 (L): 1.828 -0.029 -0.988 0.709 0.082 -0.022
RESID 323 (R): 2.155 -0.228 -0.217 0.952 0.291 0.793
RESID 324 (R): -2.335 -0.148 0.631 0.064 -0.295 0.496
RESID 325 (S): 1.478 -0.072 -0.863 0.320 0.192 0.355
RESID 326 (L): 1.476 0.015 -1.187 0.616 0.612 0.335
RESID 327 (K): 0.110 0.003 0.119 0.033 -0.302 0.593
RESID 328 (Q): -0.296 -0.005 -0.817 -0.075 -0.173 0.146
RESID 329 (L): -1.332 0.090 0.460 0.249 0.915 -0.331
RESID 330 (A): 1.215 0.133 1.128 0.148 0.309 0.403
RESID 331 (D): 2.449 0.086 0.663 0.130 -0.452 0.810
RESID 332 (D): 1.287 0.133 0.370 0.233 -0.067 0.212
RESID 333 (R): 0.068 -0.113 -0.830 -0.345 0.258 0.089
RESID 334 (T): -1.246 -0.082 0.045 -0.652 0.118 0.340
RESID 335 (L): 1.454 0.091 1.104 -0.002 0.246 0.056
RESID 336 (L): 1.121 0.138 0.907 -0.405 0.091 0.102
RESID 337 (M): -1.792 0.209 1.807 -1.431 -0.309 0.468
RESID 338 (A): 2.447 0.092 0.848 -0.095 -0.060 0.282
RESID 339 (G): 0.081 ----- -1.059 -0.049 ----- 0.097
RESID 340 (V): -1.643 0.147 -1.186 -0.683 0.630 0.300
RESID 341 (S): -3.181 -0.048 -0.829 -0.717 0.299 -0.060
RESID 342 (H): -2.459 0.189 -0.192 -0.819 0.323 -0.071
RESID 343 (D): 0.678 -0.007 -0.518 0.270 -0.548 0.528
RESID 344 (L): -2.092 0.197 -1.321 -0.507 1.801 0.342
RESID 345 (R): -3.900 0.020 0.557 -0.342 0.227 -0.524
RESID 346 (T): 0.221 -0.079 ----- 0.254 0.271 -0.130
RESID 347 (P): ----- -0.175 ----- 0.018 0.120 -----
RESID 348 (L): -4.061 0.057 0.120 0.121 0.031 -0.634
RESID 349 (T): 1.645 -0.026 -0.653 0.075 0.480 0.113
RESID 350 (R): -1.088 -0.065 1.416 1.434 1.056 -0.055
RESID 351 (I): 2.576 0.084 -0.727 0.372 0.065 0.198
RESID 352 (R): -0.501 -0.100 0.594 -0.236 -0.538 -0.015
RESID 353 (L): 0.747 0.019 0.817 -0.283 -0.335 0.478
RESID 354 (A): 1.778 0.071 1.233 0.154 -0.440 -0.005
RESID 355 (T): -3.090 -0.071 0.505 -0.230 0.535 -0.091
RESID 356 (E): 0.270 -0.165 -0.160 0.063 0.148 -0.244
RESID 357 (M): -1.280 0.169 -0.311 -1.083 -0.806 0.154
RESID 358 (M): 1.026 -0.260 -0.817 1.710 0.779 -0.357
RESID 359 (S): 0.707 -0.246 0.769 1.337 -0.116 1.319
RESID 360 (E): 3.059 ----- ----- -0.175 0.188 -0.116
RESID 361 (Q): ----- 0.026 -0.761 0.421 -0.276 -----
RESID 362 (D): 0.411 0.561 0.412 0.550 -0.077 0.083
RESID 363 (G): 1.261 ----- ----- 0.444 ----- -0.019
RESID 364 (Y): ----- -0.077 -0.295 0.949 0.258 0.286
RESID 365 (L): 4.113 -0.022 -0.470 0.447 0.909 0.020
RESID 366 (A): 0.893 -0.190 0.004 1.144 0.170 0.115
RESID 367 (E): -1.142 0.052 -1.015 -0.068 0.277 -0.223
RESID 368 (S): 0.292 -0.147 -0.165 0.300 0.304 0.122
RESID 369 (I): -0.087 0.011 -0.013 0.675 0.437 0.933
RESID 370 (N): -0.855 -0.101 2.274 0.957 0.242 0.106
RESID 371 (K): 0.187 0.087 0.835 0.117 -0.671 0.034
RESID 372 (D): 3.147 -0.369 0.419 0.896 0.631 0.192
RESID 373 (I): 2.853 -0.036 0.654 -0.473 -0.479 0.888
RESID 374 (E): 0.353 0.238 1.151 -0.510 -0.493 0.141
RESID 375 (E): 2.380 0.092 -0.105 0.513 -0.377 0.251
RESID 376 (C): -0.500 -0.088 -0.409 -0.017 -0.007 0.051
RESID 377 (N): -1.040 -0.115 -0.645 0.299 0.536 0.446
RESID 378 (A): -0.009 0.064 0.824 0.014 -0.408 0.257
RESID 379 (I): 1.440 -0.043 -0.356 -0.824 -0.039 0.260
RESID 380 (I): -0.061 -0.325 -0.569 -0.350 0.395 0.268
RESID 381 (E): -1.038 0.007 -0.575 -0.536 0.284 0.130
RESID 382 (Q): -1.285 0.026 -1.071 -0.715 0.050 -0.048
RESID 383 (F): -0.623 0.258 -1.434 -3.031 -0.065 0.014
RESID 384 (I): -1.466 -0.085 0.222 -0.616 0.025 0.151
RESID 385 (D): 1.197 0.056 -0.413 -0.312 -0.248 -0.020
RESID 386 (Y): -0.942 0.146 0.014 -1.809 -1.002 -0.058
RESID 387 (L): 0.417 -0.266 -0.282 0.922 -0.609 -0.104
DATA CS_STAT_INFO N RMS: 1.958 ppm Count: 99 Average Difference: 0.078 +/- 1.966 ppm
DATA CS_STAT_INFO HA RMS: 0.203 ppm Count: 110 Average Difference: -0.009 +/- 0.203 ppm
DATA CS_STAT_INFO C RMS: 0.842 ppm Count: 97 Average Difference: 0.101 +/- 0.840 ppm
DATA CS_STAT_INFO CA RMS: 0.821 ppm Count: 107 Average Difference: 0.038 +/- 0.824 ppm
DATA CS_STAT_INFO CB RMS: 0.623 ppm Count: 102 Average Difference: -0.029 +/- 0.625 ppm
DATA CS_STAT_INFO HN RMS: 0.404 ppm Count: 100 Average Difference: -0.150 +/- 0.377 ppm
############################################################################
For conformer 15:
Atom Original Corrected SPARTA Difference
RESID 280 (I): HA 4.190 4.190 3.996 0.194
RESID 280 (I): CA 61.650 61.650 62.882 -1.232
RESID 280 (I): CB 38.520 38.520 37.313 1.207
RESID 281 (T): HA 4.340 4.340 3.990 0.350
RESID 281 (T): CA 62.680 62.680 66.716 -4.036
RESID 281 (T): CB 69.630 69.630 68.520 1.109
RESID 283 (P): HA 4.230 4.230 4.477 -0.247
RESID 283 (P): CA 65.940 65.940 65.637 0.303
RESID 283 (P): CB 30.730 30.730 30.864 -0.134
RESID 284 (I): N 115.670 115.670 119.068 -3.398
RESID 284 (I): HA 3.420 3.420 3.821 -0.401
RESID 284 (I): C 177.820 177.820 178.288 -0.468
RESID 284 (I): CA 65.540 65.540 63.815 1.725
RESID 284 (I): CB 36.810 36.810 36.881 -0.071
RESID 284 (I): H 7.300 7.300 7.221 0.079
RESID 285 (I): N 121.880 121.880 120.548 1.332
RESID 285 (I): HA 3.800 3.800 3.820 -0.020
RESID 285 (I): C 177.690 177.690 178.938 -1.248
RESID 285 (I): CA 62.880 62.880 63.138 -0.258
RESID 285 (I): CB 36.560 36.560 36.243 0.317
RESID 285 (I): H 7.880 7.880 7.801 0.079
RESID 286 (E): N 120.580 120.580 120.176 0.404
RESID 286 (E): HA 4.080 4.080 4.029 0.051
RESID 286 (E): C 180.980 180.980 179.616 1.364
RESID 286 (E): CA 59.630 59.630 60.006 -0.376
RESID 286 (E): CB 29.550 29.550 29.700 -0.150
RESID 286 (E): H 8.450 8.450 7.968 0.482
RESID 287 (L): N 121.340 121.340 119.592 1.748
RESID 287 (L): HA 4.010 4.010 4.073 -0.063
RESID 287 (L): C 178.030 178.030 179.046 -1.016
RESID 287 (L): CA 58.310 58.310 58.100 0.210
RESID 287 (L): CB 42.050 42.050 41.835 0.215
RESID 287 (L): H 8.490 8.490 8.007 0.483
RESID 288 (S): N 117.590 117.590 115.224 2.366
RESID 288 (S): HA 4.190 4.190 4.096 0.094
RESID 288 (S): C 175.660 175.660 176.734 -1.074
RESID 288 (S): CA 61.670 61.670 61.874 -0.204
RESID 288 (S): CB 62.490 62.490 62.847 -0.357
RESID 288 (S): H 8.330 8.330 8.202 0.128
RESID 289 (N): N 119.150 119.150 120.587 -1.437
RESID 289 (N): HA 4.450 4.450 4.535 -0.085
RESID 289 (N): C 178.480 178.480 177.926 0.554
RESID 289 (N): CA 55.870 55.870 56.112 -0.242
RESID 289 (N): CB 38.090 38.090 38.218 -0.128
RESID 289 (N): H 8.650 8.650 8.292 0.358
RESID 290 (T): N 117.650 117.650 117.191 0.459
RESID 290 (T): HA 3.830 3.830 3.963 -0.133
RESID 290 (T): C 175.030 175.030 176.050 -1.020
RESID 290 (T): CA 67.790 67.790 67.068 0.722
RESID 290 (T): CB 68.660 68.660 68.737 -0.077
RESID 290 (T): H 8.040 8.040 8.009 0.031
RESID 291 (A): N 124.470 124.470 124.344 0.126
RESID 291 (A): HA 3.850 3.850 3.941 -0.091
RESID 291 (A): C 178.470 178.470 179.226 -0.756
RESID 291 (A): CA 55.430 55.430 55.179 0.251
RESID 291 (A): CB 17.820 17.820 18.216 -0.396
RESID 291 (A): H 8.530 8.530 8.017 0.513
RESID 292 (D): N 117.560 117.560 119.119 -1.559
RESID 292 (D): HA 4.360 4.360 4.349 0.011
RESID 292 (D): C 178.420 178.420 178.791 -0.371
RESID 292 (D): CA 57.430 57.430 57.662 -0.232
RESID 292 (D): CB 40.130 40.130 40.435 -0.305
RESID 292 (D): H 8.290 8.290 8.055 0.235
RESID 293 (K): N 119.100 119.100 119.904 -0.804
RESID 293 (K): HA 4.010 4.010 4.177 -0.167
RESID 293 (K): C 180.170 180.170 179.083 1.087
RESID 293 (K): CA 59.020 59.020 59.578 -0.558
RESID 293 (K): CB 32.270 32.270 32.483 -0.213
RESID 293 (K): H 7.690 7.690 7.594 0.096
RESID 294 (I): N 122.510 122.510 119.887 2.623
RESID 294 (I): HA 3.690 3.690 4.037 -0.347
RESID 294 (I): C 178.920 178.920 178.733 0.187
RESID 294 (I): CA 64.400 64.400 64.872 -0.472
RESID 294 (I): CB 38.320 38.320 37.910 0.410
RESID 294 (I): H 8.220 8.220 7.749 0.471
RESID 295 (A): N 123.270 123.270 122.069 1.201
RESID 295 (A): HA 3.850 3.850 4.071 -0.221
RESID 295 (A): C 179.390 179.390 178.961 0.429
RESID 295 (A): CA 55.370 55.370 54.833 0.537
RESID 295 (A): CB 17.880 17.880 18.379 -0.499
RESID 295 (A): H 8.580 8.580 7.785 0.795
RESID 296 (E): N 115.530 115.530 116.455 -0.925
RESID 296 (E): HA 4.160 4.160 4.187 -0.027
RESID 296 (E): C 176.560 176.560 177.615 -1.055
RESID 296 (E): CA 56.400 56.400 56.317 0.083
RESID 296 (E): CB 29.830 29.830 29.682 0.148
RESID 296 (E): H 7.680 7.680 7.785 -0.105
RESID 297 (G): N 105.910 105.910 108.114 -2.204
RESID 297 (G): C 174.160 174.160 174.286 -0.126
RESID 297 (G): CA 45.040 45.040 44.644 0.396
RESID 297 (G): H 7.820 7.820 7.902 -0.082
RESID 298 (N): N 120.260 120.260 121.082 -0.822
RESID 298 (N): HA 4.960 4.960 5.006 -0.046
RESID 298 (N): C 174.560 174.560 175.884 -1.324
RESID 298 (N): CA 51.800 51.800 51.847 -0.047
RESID 298 (N): CB 36.750 36.750 37.706 -0.956
RESID 298 (N): H 8.070 8.070 8.204 -0.134
RESID 299 (L): N 119.750 119.750 122.840 -3.090
RESID 299 (L): HA 3.950 3.950 4.016 -0.066
RESID 299 (L): C 176.390 176.390 177.918 -1.528
RESID 299 (L): CA 56.250 56.250 57.853 -1.603
RESID 299 (L): CB 41.260 41.260 41.714 -0.454
RESID 299 (L): H 7.850 7.850 7.555 0.295
RESID 300 (E): N 114.210 114.210 116.776 -2.566
RESID 300 (E): HA 4.230 4.230 4.234 -0.004
RESID 300 (E): C 176.050 176.050 176.026 0.024
RESID 300 (E): CA 55.640 55.640 56.189 -0.549
RESID 300 (E): CB 29.410 29.410 29.110 0.300
RESID 300 (E): H 7.840 7.840 8.344 -0.504
RESID 301 (A): N 124.010 124.010 124.215 -0.205
RESID 301 (A): HA 3.880 3.880 4.147 -0.267
RESID 301 (A): C 175.390 175.390 176.992 -1.602
RESID 301 (A): CA 52.890 52.890 52.701 0.189
RESID 301 (A): CB 18.570 18.570 19.018 -0.449
RESID 301 (A): H 6.770 6.770 7.236 -0.466
RESID 302 (E): N 120.120 120.120 123.606 -3.486
RESID 302 (E): HA 4.080 4.080 4.196 -0.116
RESID 302 (E): C 176.510 176.510 176.634 -0.124
RESID 302 (E): CA 55.150 55.150 56.122 -0.972
RESID 302 (E): CB 30.160 30.160 30.541 -0.381
RESID 302 (E): H 7.880 7.880 8.365 -0.485
RESID 303 (V): N 129.020 129.020 125.069 3.951
RESID 303 (V): HA 4.230 4.230 4.122 0.108
RESID 303 (V): CA 60.440 60.440 61.339 -0.899
RESID 303 (V): CB 31.760 31.760 31.771 -0.011
RESID 303 (V): H 8.890 8.890 8.007 0.883
RESID 304 (P): HA 4.400 4.400 4.533 -0.133
RESID 304 (P): CA 62.790 62.790 61.796 0.994
RESID 304 (P): CB 32.120 32.120 33.196 -1.076
RESID 305 (H): N 103.640 103.640 111.652 -8.012
RESID 305 (H): HA 4.210 4.210 4.197 0.013
RESID 305 (H): C 175.590 175.590 176.596 -1.006
RESID 305 (H): CA 57.950 57.950 57.657 0.293
RESID 305 (H): CB 27.910 27.910 27.284 0.626
RESID 305 (H): H 7.780 7.780 8.433 -0.653
RESID 306 (Q): N 114.840 114.840 117.040 -2.200
RESID 306 (Q): HA 3.990 3.990 4.059 -0.069
RESID 306 (Q): C 176.290 176.290 176.437 -0.147
RESID 306 (Q): CA 58.680 58.680 58.739 -0.059
RESID 306 (Q): CB 30.630 30.630 28.771 1.859
RESID 306 (Q): H 8.010 8.010 8.465 -0.455
RESID 307 (N): N 113.230 113.230 113.111 0.119
RESID 307 (N): HA 4.640 4.640 4.589 0.051
RESID 307 (N): C 175.610 175.610 175.292 0.318
RESID 307 (N): CA 52.800 52.800 53.058 -0.258
RESID 307 (N): CB 37.630 37.630 38.331 -0.701
RESID 307 (N): H 8.360 8.360 8.212 0.148
RESID 308 (R): N 119.580 119.580 121.559 -1.979
RESID 308 (R): HA 4.140 4.140 4.283 -0.143
RESID 308 (R): CA 56.950 56.950 56.715 0.235
RESID 308 (R): CB 33.030 33.030 30.953 2.077
RESID 308 (R): H 7.160 7.160 7.522 -0.362
RESID 309 (A): HA 4.530 4.530 4.289 0.241
RESID 309 (A): C 176.610 176.610 177.054 -0.444
RESID 309 (A): CA 51.650 51.650 52.609 -0.959
RESID 309 (A): CB 18.830 18.830 19.239 -0.409
RESID 310 (D): N 117.680 117.680 118.912 -1.232
RESID 310 (D): HA 4.660 4.660 4.634 0.026
RESID 310 (D): C 176.740 176.740 177.129 -0.389
RESID 310 (D): CA 52.240 52.240 53.058 -0.818
RESID 310 (D): CB 41.580 41.580 40.618 0.962
RESID 310 (D): H 7.460 7.460 7.709 -0.249
RESID 311 (E): N 118.110 118.110 117.350 0.760
RESID 311 (E): HA 3.870 3.870 4.078 -0.208
RESID 311 (E): C 177.440 177.440 178.487 -1.047
RESID 311 (E): CA 60.460 60.460 59.724 0.736
RESID 311 (E): CB 27.660 27.660 29.373 -1.713
RESID 311 (E): H 9.910 9.910 8.654 1.256
RESID 312 (I): N 118.790 118.790 119.372 -0.582
RESID 312 (I): HA 3.570 3.570 3.881 -0.311
RESID 312 (I): C 177.460 177.460 178.160 -0.700
RESID 312 (I): CA 63.170 63.170 62.751 0.419
RESID 312 (I): CB 35.770 35.770 36.688 -0.918
RESID 312 (I): H 7.420 7.420 7.607 -0.187
RESID 313 (G): N 108.320 108.320 109.256 -0.936
RESID 313 (G): C 176.200 176.200 176.198 0.002
RESID 313 (G): CA 47.090 47.090 47.369 -0.279
RESID 313 (G): H 7.510 7.510 7.919 -0.409
RESID 314 (I): N 121.890 121.890 122.516 -0.626
RESID 314 (I): HA 3.630 3.630 3.699 -0.069
RESID 314 (I): C 179.070 179.070 177.598 1.472
RESID 314 (I): CA 64.750 64.750 64.986 -0.236
RESID 314 (I): CB 37.610 37.610 37.965 -0.355
RESID 314 (I): H 7.390 7.390 7.714 -0.324
RESID 315 (L): N 121.370 121.370 121.472 -0.102
RESID 315 (L): HA 4.120 4.120 4.046 0.074
RESID 315 (L): C 178.560 178.560 178.141 0.419
RESID 315 (L): CA 57.620 57.620 57.847 -0.227
RESID 315 (L): CB 41.490 41.490 41.566 -0.076
RESID 315 (L): H 7.770 7.770 7.727 0.043
RESID 316 (A): N 123.480 123.480 121.548 1.932
RESID 316 (A): HA 3.840 3.840 3.938 -0.098
RESID 316 (A): C 179.700 179.700 179.496 0.204
RESID 316 (A): CA 56.180 56.180 55.456 0.724
RESID 316 (A): CB 19.870 19.870 18.323 1.548
RESID 316 (A): H 9.020 9.020 7.932 1.088
RESID 317 (K): N 116.890 116.890 118.615 -1.725
RESID 317 (K): HA 3.900 3.900 4.020 -0.120
RESID 317 (K): C 179.730 179.730 179.184 0.546
RESID 317 (K): CA 60.430 60.430 59.494 0.936
RESID 317 (K): H 8.320 8.320 7.942 0.378
RESID 318 (S): N 119.130 119.130 115.669 3.461
RESID 318 (S): HA 4.340 4.340 4.187 0.153
RESID 318 (S): C 177.430 177.430 176.781 0.649
RESID 318 (S): CA 62.630 62.630 61.565 1.065
RESID 318 (S): CB 63.050 63.050 62.998 0.052
RESID 318 (S): H 8.060 8.060 7.923 0.137
RESID 319 (I): N 124.020 124.020 122.838 1.182
RESID 319 (I): HA 3.640 3.640 3.686 -0.046
RESID 319 (I): C 177.190 177.190 177.888 -0.698
RESID 319 (I): CA 65.020 65.020 64.970 0.050
RESID 319 (I): CB 36.790 36.790 37.630 -0.841
RESID 319 (I): H 8.250 8.250 7.648 0.602
RESID 320 (E): N 123.090 123.090 120.783 2.307
RESID 320 (E): HA 4.600 4.600 3.955 0.645
RESID 320 (E): C 178.190 178.190 178.666 -0.476
RESID 320 (E): CA 58.430 58.430 59.435 -1.005
RESID 320 (E): CB 27.700 27.700 29.195 -1.495
RESID 320 (E): H 8.390 8.390 7.996 0.394
RESID 321 (R): N 119.760 119.760 119.104 0.656
RESID 321 (R): HA 3.930 3.930 4.052 -0.122
RESID 321 (R): C 179.950 179.950 179.026 0.924
RESID 321 (R): CA 60.440 60.440 59.367 1.073
RESID 321 (R): CB 29.770 29.770 30.132 -0.362
RESID 321 (R): H 8.000 8.000 7.806 0.194
RESID 322 (L): N 121.360 121.360 119.505 1.855
RESID 322 (L): HA 4.020 4.020 4.023 -0.003
RESID 322 (L): C 178.040 178.040 178.626 -0.586
RESID 322 (L): CA 58.550 58.550 58.115 0.435
RESID 322 (L): CB 41.650 41.650 41.520 0.130
RESID 322 (L): H 7.870 7.870 7.822 0.048
RESID 323 (R): N 121.390 121.390 119.246 2.144
RESID 323 (R): HA 3.690 3.690 3.921 -0.231
RESID 323 (R): C 178.120 178.120 178.341 -0.221
RESID 323 (R): CA 60.630 60.630 59.703 0.927
RESID 323 (R): CB 30.230 30.230 29.993 0.237
RESID 323 (R): H 8.730 8.730 7.866 0.864
RESID 324 (R): N 116.720 116.720 118.752 -2.032
RESID 324 (R): HA 3.840 3.840 4.009 -0.169
RESID 324 (R): C 179.060 179.060 178.468 0.592
RESID 324 (R): CA 59.930 59.930 59.957 -0.027
RESID 324 (R): CB 29.830 29.830 30.151 -0.321
RESID 324 (R): H 8.550 8.550 8.156 0.394
RESID 325 (S): N 117.600 117.600 116.458 1.142
RESID 325 (S): HA 4.120 4.120 4.173 -0.053
RESID 325 (S): C 176.050 176.050 176.729 -0.679
RESID 325 (S): CA 62.630 62.630 62.643 -0.013
RESID 325 (S): CB 62.950 62.950 62.923 0.027
RESID 325 (S): H 8.170 8.170 7.815 0.355
RESID 326 (L): N 123.730 123.730 121.999 1.731
RESID 326 (L): HA 3.990 3.990 3.915 0.075
RESID 326 (L): C 177.380 177.380 178.563 -1.183
RESID 326 (L): CA 58.580 58.580 57.903 0.677
RESID 326 (L): CB 42.190 42.190 41.713 0.477
RESID 326 (L): H 8.190 8.190 7.744 0.446
RESID 327 (K): N 119.170 119.170 119.057 0.113
RESID 327 (K): HA 3.860 3.860 3.923 -0.063
RESID 327 (K): C 179.050 179.050 178.829 0.221
RESID 327 (K): CA 59.700 59.700 59.214 0.486
RESID 327 (K): CB 32.020 32.020 32.090 -0.070
RESID 327 (K): H 8.580 8.580 8.064 0.516
RESID 328 (Q): N 118.180 118.180 119.115 -0.935
RESID 328 (Q): HA 4.080 4.080 4.050 0.030
RESID 328 (Q): C 177.960 177.960 178.667 -0.707
RESID 328 (Q): CA 58.690 58.690 59.063 -0.373
RESID 328 (Q): CB 28.450 28.450 28.883 -0.433
RESID 328 (Q): H 8.080 8.080 7.898 0.182
RESID 329 (L): N 118.740 118.740 119.823 -1.083
RESID 329 (L): HA 4.150 4.150 3.976 0.174
RESID 329 (L): C 179.580 179.580 178.808 0.772
RESID 329 (L): CA 58.080 58.080 57.947 0.133
RESID 329 (L): CB 42.620 42.620 41.770 0.849
RESID 329 (L): H 7.680 7.680 7.898 -0.218
RESID 330 (A): N 123.330 123.330 121.982 1.348
RESID 330 (A): HA 4.050 4.050 3.906 0.144
RESID 330 (A): C 180.530 180.530 179.420 1.110
RESID 330 (A): CA 55.630 55.630 55.471 0.159
RESID 330 (A): CB 18.320 18.320 17.991 0.329
RESID 330 (A): H 8.390 8.390 7.955 0.435
RESID 331 (D): N 121.350 121.350 118.930 2.420
RESID 331 (D): HA 4.420 4.420 4.295 0.125
RESID 331 (D): C 179.100 179.100 178.637 0.463
RESID 331 (D): CA 57.430 57.430 57.346 0.083
RESID 331 (D): CB 39.630 39.630 40.208 -0.578
RESID 331 (D): H 8.820 8.820 8.029 0.791
RESID 332 (D): N 121.570 121.570 120.206 1.364
RESID 332 (D): HA 4.490 4.490 4.395 0.095
RESID 332 (D): C 179.080 179.080 178.462 0.618
RESID 332 (D): CA 57.380 57.380 57.123 0.257
RESID 332 (D): CB 40.440 40.440 40.530 -0.090
RESID 332 (D): H 8.420 8.420 8.127 0.293
RESID 333 (R): N 120.250 120.250 119.955 0.295
RESID 333 (R): HA 3.940 3.940 3.995 -0.055
RESID 333 (R): C 177.770 177.770 178.406 -0.636
RESID 333 (R): CA 58.790 58.790 59.589 -0.799
RESID 333 (R): CB 30.300 30.300 30.312 -0.012
RESID 333 (R): H 7.900 7.900 7.853 0.047
RESID 334 (T): N 115.160 115.160 114.682 0.478
RESID 334 (T): HA 3.960 3.960 4.094 -0.134
RESID 334 (T): C 176.690 176.690 176.649 0.041
RESID 334 (T): CA 66.430 66.430 66.258 0.172
RESID 334 (T): CB 68.720 68.720 68.677 0.043
RESID 334 (T): H 7.940 7.940 7.561 0.379
RESID 335 (L): N 123.040 123.040 121.955 1.085
RESID 335 (L): HA 4.070 4.070 3.965 0.105
RESID 335 (L): C 180.040 180.040 178.705 1.335
RESID 335 (L): CA 57.690 57.690 57.887 -0.197
RESID 335 (L): CB 41.810 41.810 41.721 0.089
RESID 335 (L): H 7.860 7.860 7.848 0.012
RESID 336 (L): N 121.600 121.600 120.257 1.343
RESID 336 (L): HA 4.020 4.020 3.882 0.138
RESID 336 (L): C 179.360 179.360 178.429 0.931
RESID 336 (L): CA 57.900 57.900 58.281 -0.380
RESID 336 (L): CB 41.970 41.970 41.885 0.085
RESID 336 (L): H 8.180 8.180 8.085 0.095
RESID 337 (M): N 116.900 116.900 118.666 -1.766
RESID 337 (M): HA 4.110 4.110 3.894 0.216
RESID 337 (M): C 179.750 179.750 178.077 1.673
RESID 337 (M): CA 57.850 57.850 59.035 -1.185
RESID 337 (M): CB 32.200 32.200 32.495 -0.294
RESID 337 (M): H 8.160 8.160 7.563 0.597
RESID 338 (A): N 122.990 122.990 120.627 2.363
RESID 338 (A): HA 4.110 4.110 4.013 0.097
RESID 338 (A): C 180.420 180.420 179.522 0.898
RESID 338 (A): CA 55.270 55.270 55.325 -0.055
RESID 338 (A): CB 17.960 17.960 17.993 -0.033
RESID 338 (A): H 8.090 8.090 7.827 0.263
RESID 339 (G): N 106.980 106.980 106.911 0.069
RESID 339 (G): C 175.240 175.240 176.330 -1.090
RESID 339 (G): CA 47.190 47.190 47.223 -0.033
RESID 339 (G): H 8.070 8.070 7.849 0.221
RESID 340 (V): N 120.660 120.660 121.735 -1.075
RESID 340 (V): HA 3.780 3.780 3.599 0.181
RESID 340 (V): C 176.960 176.960 178.102 -1.142
RESID 340 (V): CA 65.620 65.620 66.477 -0.857
RESID 340 (V): CB 31.690 31.690 31.188 0.502
RESID 340 (V): H 8.100 8.100 7.782 0.318
RESID 341 (S): N 112.150 112.150 115.812 -3.662
RESID 341 (S): HA 4.000 4.000 4.050 -0.050
RESID 341 (S): C 175.860 175.860 176.591 -0.731
RESID 341 (S): CA 61.240 61.240 62.375 -1.135
RESID 341 (S): CB 63.260 63.260 63.056 0.204
RESID 341 (S): H 7.810 7.810 7.984 -0.174
RESID 342 (H): N 118.910 118.910 120.607 -1.697
RESID 342 (H): HA 4.440 4.440 4.207 0.233
RESID 342 (H): C 177.780 177.780 177.884 -0.104
RESID 342 (H): CA 59.160 59.160 59.592 -0.432
RESID 342 (H): CB 30.400 30.400 30.078 0.322
RESID 342 (H): H 7.830 7.830 7.685 0.145
RESID 343 (D): N 120.590 120.590 120.150 0.440
RESID 343 (D): HA 4.440 4.440 4.460 -0.020
RESID 343 (D): C 178.470 178.470 178.866 -0.396
RESID 343 (D): CA 57.500 57.500 56.962 0.538
RESID 343 (D): CB 39.880 39.880 40.770 -0.890
RESID 343 (D): H 8.580 8.580 7.907 0.673
RESID 344 (L): N 117.900 117.900 119.919 -2.019
RESID 344 (L): HA 4.190 4.190 4.014 0.176
RESID 344 (L): C 177.010 177.010 178.477 -1.467
RESID 344 (L): CA 56.810 56.810 57.192 -0.382
RESID 344 (L): CB 43.300 43.300 41.543 1.757
RESID 344 (L): H 8.300 8.300 7.928 0.372
RESID 345 (R): N 114.380 114.380 118.629 -4.249
RESID 345 (R): HA 3.930 3.930 3.858 0.072
RESID 345 (R): C 178.840 178.840 178.151 0.689
RESID 345 (R): CA 59.420 59.420 59.850 -0.430
RESID 345 (R): CB 30.210 30.210 29.893 0.317
RESID 345 (R): H 7.280 7.280 7.795 -0.515
RESID 346 (T): N 115.370 115.370 115.291 0.079
RESID 346 (T): HA 4.060 4.060 4.222 -0.162
RESID 346 (T): CA 68.800 68.800 68.343 0.457
RESID 346 (T): CB 66.590 66.590 66.561 0.028
RESID 346 (T): H 7.540 7.540 7.645 -0.105
RESID 347 (P): HA 4.090 4.090 4.300 -0.210
RESID 347 (P): CA 65.860 65.860 65.676 0.184
RESID 347 (P): CB 31.380 31.380 31.271 0.109
RESID 348 (L): N 114.830 114.830 119.052 -4.222
RESID 348 (L): HA 3.950 3.950 3.918 0.032
RESID 348 (L): C 179.120 179.120 179.230 -0.110
RESID 348 (L): CA 58.450 58.450 58.204 0.246
RESID 348 (L): CB 41.320 41.320 41.618 -0.298
RESID 348 (L): H 6.970 6.970 7.685 -0.715
RESID 349 (T): N 116.230 116.230 114.569 1.661
RESID 349 (T): HA 3.880 3.880 3.855 0.025
RESID 349 (T): C 176.100 176.100 176.697 -0.597
RESID 349 (T): CA 66.760 66.760 66.653 0.106
RESID 349 (T): CB 68.770 68.770 68.443 0.327
RESID 349 (T): H 8.090 8.090 7.878 0.212
RESID 350 (R): N 121.190 121.190 122.303 -1.113
RESID 350 (R): HA 3.970 3.970 4.030 -0.060
RESID 350 (R): C 180.130 180.130 178.644 1.486
RESID 350 (R): CA 61.030 61.030 59.577 1.453
RESID 350 (R): CB 31.080 31.080 30.062 1.018
RESID 350 (R): H 7.570 7.570 7.653 -0.083
RESID 351 (I): N 122.150 122.150 119.604 2.546
RESID 351 (I): HA 3.700 3.700 3.648 0.052
RESID 351 (I): C 177.070 177.070 177.927 -0.857
RESID 351 (I): CA 65.560 65.560 65.020 0.540
RESID 351 (I): CB 37.650 37.650 37.616 0.034
RESID 351 (I): H 8.060 8.060 7.862 0.198
RESID 352 (R): N 120.120 120.120 120.607 -0.487
RESID 352 (R): HA 3.930 3.930 4.101 -0.171
RESID 352 (R): C 179.580 179.580 178.810 0.770
RESID 352 (R): CA 59.340 59.340 58.778 0.562
RESID 352 (R): CB 29.690 29.690 29.832 -0.142
RESID 352 (R): H 7.700 7.700 7.724 -0.025
RESID 353 (L): N 119.970 119.970 119.064 0.906
RESID 353 (L): HA 4.000 4.000 4.096 -0.096
RESID 353 (L): C 179.600 179.600 179.076 0.524
RESID 353 (L): CA 57.910 57.910 57.861 0.049
RESID 353 (L): CB 41.430 41.430 41.854 -0.424
RESID 353 (L): H 8.260 8.260 7.876 0.384
RESID 354 (A): N 122.390 122.390 121.006 1.384
RESID 354 (A): HA 4.070 4.070 4.068 0.002
RESID 354 (A): C 180.620 180.620 179.263 1.357
RESID 354 (A): CA 55.270 55.270 54.896 0.374
RESID 354 (A): CB 18.030 18.030 18.630 -0.599
RESID 354 (A): H 7.850 7.850 7.952 -0.102
RESID 355 (T): N 107.540 107.540 110.791 -3.251
RESID 355 (T): HA 3.990 3.990 4.027 -0.037
RESID 355 (T): C 177.250 177.250 176.265 0.985
RESID 355 (T): CA 64.970 64.970 65.368 -0.397
RESID 355 (T): CB 69.020 69.020 68.453 0.567
RESID 355 (T): H 7.930 7.930 8.112 -0.182
RESID 356 (E): N 120.380 120.380 118.747 1.633
RESID 356 (E): HA 4.090 4.090 4.180 -0.090
RESID 356 (E): C 177.280 177.280 177.528 -0.248
RESID 356 (E): CA 58.020 58.020 57.831 0.189
RESID 356 (E): CB 29.490 29.490 29.746 -0.256
RESID 356 (E): H 7.380 7.380 7.671 -0.291
RESID 357 (M): N 115.510 115.510 116.590 -1.080
RESID 357 (M): HA 4.480 4.480 4.300 0.180
RESID 357 (M): C 176.140 176.140 176.887 -0.747
RESID 357 (M): CA 54.810 54.810 55.982 -1.172
RESID 357 (M): CB 32.660 32.660 33.483 -0.823
RESID 357 (M): H 7.480 7.480 7.349 0.131
RESID 358 (M): N 119.530 119.530 118.176 1.354
RESID 358 (M): HA 4.020 4.020 4.295 -0.275
RESID 358 (M): C 175.670 175.670 176.416 -0.746
RESID 358 (M): CA 57.430 57.430 55.752 1.677
RESID 358 (M): CB 33.860 33.860 33.279 0.581
RESID 358 (M): H 7.010 7.010 7.328 -0.318
RESID 359 (S): N 119.110 119.110 119.030 0.080
RESID 359 (S): HA 4.300 4.300 4.570 -0.270
RESID 359 (S): C 176.160 176.160 175.308 0.852
RESID 359 (S): CA 59.170 59.170 57.644 1.526
RESID 359 (S): CB 64.540 64.540 64.513 0.027
RESID 359 (S): H 9.630 9.630 8.240 1.390
RESID 360 (E): N 124.090 124.090 121.501 2.589
RESID 360 (E): CA 58.880 58.880 58.889 -0.009
RESID 360 (E): CB 29.560 29.560 29.505 0.055
RESID 360 (E): H 8.810 8.810 9.041 -0.231
RESID 361 (Q): HA 4.220 4.220 4.185 0.035
RESID 361 (Q): C 176.370 176.370 177.032 -0.662
RESID 361 (Q): CA 58.440 58.440 58.026 0.414
RESID 361 (Q): CB 28.290 28.290 28.758 -0.468
RESID 362 (D): N 118.700 118.700 118.270 0.430
RESID 362 (D): HA 5.070 5.070 4.647 0.423
RESID 362 (D): C 176.740 176.740 176.342 0.398
RESID 362 (D): CA 53.710 53.710 53.057 0.653
RESID 362 (D): CB 40.980 40.980 40.899 0.081
RESID 362 (D): H 7.640 7.640 7.537 0.103
RESID 363 (G): N 110.410 110.410 109.149 1.261
RESID 363 (G): CA 47.890 47.890 47.429 0.461
RESID 363 (G): H 7.940 7.940 8.124 -0.184
RESID 364 (Y): HA 4.430 4.430 4.591 -0.161
RESID 364 (Y): C 177.600 177.600 177.812 -0.212
RESID 364 (Y): CA 59.970 59.970 58.843 1.127
RESID 364 (Y): CB 37.100 37.100 37.100 -0.000
RESID 364 (Y): H 8.470 8.470 8.264 0.206
RESID 365 (L): N 124.000 124.000 119.797 4.203
RESID 365 (L): HA 3.920 3.920 3.988 -0.068
RESID 365 (L): C 178.180 178.180 178.579 -0.399
RESID 365 (L): CA 57.050 57.050 56.456 0.594
RESID 365 (L): CB 41.930 41.930 41.514 0.416
RESID 365 (L): H 7.080 7.080 6.808 0.272
RESID 366 (A): N 123.150 123.150 122.221 0.929
RESID 366 (A): HA 3.790 3.790 3.965 -0.175
RESID 366 (A): C 179.610 179.610 179.621 -0.011
RESID 366 (A): CA 55.910 55.910 54.764 1.145
RESID 366 (A): CB 18.450 18.450 18.271 0.179
RESID 366 (A): H 7.880 7.880 7.588 0.292
RESID 367 (E): N 116.750 116.750 118.331 -1.581
RESID 367 (E): HA 4.010 4.010 3.954 0.056
RESID 367 (E): C 177.910 177.910 179.139 -1.229
RESID 367 (E): CA 59.420 59.420 59.648 -0.228
RESID 367 (E): CB 29.620 29.620 29.387 0.233
RESID 367 (E): H 8.100 8.100 8.594 -0.494
RESID 368 (S): N 115.480 115.480 115.257 0.223
RESID 368 (S): HA 4.060 4.060 4.178 -0.118
RESID 368 (S): C 176.360 176.360 176.464 -0.104
RESID 368 (S): CA 61.610 61.610 61.537 0.073
RESID 368 (S): CB 63.080 63.080 63.085 -0.005
RESID 368 (S): H 7.520 7.520 7.513 0.007
RESID 369 (I): N 121.710 121.710 122.249 -0.539
RESID 369 (I): HA 4.000 4.000 3.985 0.015
RESID 369 (I): C 178.000 178.000 177.756 0.244
RESID 369 (I): CA 65.470 65.470 64.805 0.665
RESID 369 (I): CB 38.030 38.030 37.543 0.487
RESID 369 (I): H 8.400 8.400 7.443 0.957
RESID 370 (N): N 117.810 117.810 118.776 -0.966
RESID 370 (N): HA 4.290 4.290 4.409 -0.119
RESID 370 (N): C 179.730 179.730 177.486 2.244
RESID 370 (N): CA 57.340 57.340 56.221 1.119
RESID 370 (N): CB 38.280 38.280 37.965 0.315
RESID 370 (N): H 8.270 8.270 8.141 0.129
RESID 371 (K): N 121.220 121.220 120.920 0.300
RESID 371 (K): HA 4.090 4.090 4.002 0.088
RESID 371 (K): C 179.250 179.250 178.392 0.858
RESID 371 (K): CA 59.650 59.650 59.506 0.144
RESID 371 (K): CB 31.730 31.730 32.421 -0.691
RESID 371 (K): H 7.960 7.960 7.889 0.071
RESID 372 (D): N 122.870 122.870 119.400 3.470
RESID 372 (D): HA 4.060 4.060 4.418 -0.358
RESID 372 (D): C 179.300 179.300 178.851 0.449
RESID 372 (D): CA 58.400 58.400 57.530 0.870
RESID 372 (D): CB 41.130 41.130 40.650 0.480
RESID 372 (D): H 7.920 7.920 7.778 0.142
RESID 373 (I): N 123.090 123.090 116.392 6.698
RESID 373 (I): HA 3.620 3.620 3.768 -0.148
RESID 373 (I): C 178.330 178.330 177.635 0.695
RESID 373 (I): CA 65.080 65.080 64.752 0.328
RESID 373 (I): CB 37.260 37.260 37.408 -0.148
RESID 373 (I): H 8.720 8.720 7.701 1.019
RESID 374 (E): N 120.550 120.550 121.045 -0.495
RESID 374 (E): HA 4.120 4.120 3.884 0.236
RESID 374 (E): C 179.740 179.740 178.592 1.148
RESID 374 (E): CA 59.570 59.570 59.860 -0.290
RESID 374 (E): CB 28.910 28.910 29.424 -0.514
RESID 374 (E): H 8.100 8.100 8.046 0.054
RESID 375 (E): N 122.040 122.040 119.916 2.124
RESID 375 (E): HA 4.140 4.140 4.051 0.089
RESID 375 (E): C 178.810 178.810 178.889 -0.079
RESID 375 (E): CA 59.830 59.830 59.322 0.508
RESID 375 (E): CB 29.220 29.220 29.584 -0.364
RESID 375 (E): H 8.060 8.060 7.775 0.285
RESID 376 (C): N 117.330 117.330 117.600 -0.270
RESID 376 (C): HA 3.960 3.960 4.002 -0.042
RESID 376 (C): C 176.540 176.540 176.960 -0.420
RESID 376 (C): CA 64.510 64.510 64.004 0.506
RESID 376 (C): CB 27.270 27.270 27.457 -0.187
RESID 376 (C): H 8.130 8.130 7.926 0.204
RESID 377 (N): N 117.140 117.140 118.250 -1.110
RESID 377 (N): HA 4.290 4.290 4.404 -0.114
RESID 377 (N): C 176.980 176.980 176.879 0.101
RESID 377 (N): CA 56.460 56.460 56.247 0.213
RESID 377 (N): CB 38.440 38.440 38.308 0.132
RESID 377 (N): H 8.430 8.430 7.934 0.496
RESID 378 (A): N 123.350 123.350 122.675 0.675
RESID 378 (A): HA 4.130 4.130 4.051 0.079
RESID 378 (A): C 180.510 180.510 179.782 0.728
RESID 378 (A): CA 55.120 55.120 55.108 0.012
RESID 378 (A): CB 17.960 17.960 18.334 -0.374
RESID 378 (A): H 8.130 8.130 7.787 0.343
RESID 379 (I): N 120.880 120.880 119.424 1.456
RESID 379 (I): HA 3.680 3.680 3.702 -0.022
RESID 379 (I): C 178.260 178.260 178.639 -0.379
RESID 379 (I): CA 64.860 64.860 65.621 -0.761
RESID 379 (I): CB 38.080 38.080 38.094 -0.014
RESID 379 (I): H 8.010 8.010 7.718 0.291
RESID 380 (I): N 119.970 119.970 120.043 -0.073
RESID 380 (I): HA 3.430 3.430 3.723 -0.293
RESID 380 (I): C 177.660 177.660 178.191 -0.531
RESID 380 (I): CA 65.490 65.490 65.998 -0.507
RESID 380 (I): CB 38.060 38.060 37.486 0.574
RESID 380 (I): H 8.060 8.060 7.736 0.324
RESID 381 (E): N 118.640 118.640 119.113 -0.473
RESID 381 (E): HA 3.970 3.970 3.897 0.073
RESID 381 (E): C 178.440 178.440 179.244 -0.804
RESID 381 (E): CA 59.260 59.260 59.929 -0.669
RESID 381 (E): CB 29.570 29.570 29.379 0.191
RESID 381 (E): H 8.140 8.140 7.992 0.148
RESID 382 (Q): N 117.770 117.770 118.858 -1.088
RESID 382 (Q): HA 4.040 4.040 4.085 -0.045
RESID 382 (Q): C 177.550 177.550 178.563 -1.013
RESID 382 (Q): CA 58.170 58.170 58.818 -0.648
RESID 382 (Q): CB 28.770 28.770 28.634 0.136
RESID 382 (Q): H 7.710 7.710 7.861 -0.151
RESID 383 (F): N 118.750 118.750 119.494 -0.744
RESID 383 (F): HA 4.490 4.490 4.129 0.361
RESID 383 (F): C 176.570 176.570 177.970 -1.400
RESID 383 (F): CA 59.360 59.360 62.479 -3.119
RESID 383 (F): CB 38.760 38.760 38.819 -0.059
RESID 383 (F): H 7.880 7.880 7.846 0.034
RESID 384 (I): N 118.200 118.200 119.117 -0.917
RESID 384 (I): HA 3.720 3.720 3.844 -0.124
RESID 384 (I): C 177.450 177.450 177.150 0.300
RESID 384 (I): CA 64.280 64.280 64.742 -0.462
RESID 384 (I): CB 37.870 37.870 37.813 0.057
RESID 384 (I): H 7.950 7.950 7.693 0.257
RESID 385 (D): N 119.750 119.750 118.619 1.131
RESID 385 (D): HA 4.440 4.440 4.423 0.017
RESID 385 (D): C 177.620 177.620 179.117 -1.497
RESID 385 (D): CA 56.500 56.500 57.191 -0.691
RESID 385 (D): CB 40.860 40.860 41.211 -0.351
RESID 385 (D): H 7.840 7.840 7.940 -0.100
RESID 386 (Y): N 118.370 118.370 118.617 -0.247
RESID 386 (Y): HA 4.430 4.430 4.304 0.126
RESID 386 (Y): C 176.320 176.320 176.876 -0.556
RESID 386 (Y): CA 58.940 58.940 60.065 -1.125
RESID 386 (Y): CB 38.440 38.440 38.925 -0.485
RESID 386 (Y): H 7.760 7.760 7.968 -0.208
RESID 387 (L): N 119.730 119.730 120.040 -0.310
RESID 387 (L): HA 4.230 4.230 4.388 -0.159
RESID 387 (L): C 175.900 175.900 175.272 0.628
RESID 387 (L): CA 55.090 55.090 54.897 0.193
RESID 387 (L): CB 42.670 42.670 42.455 0.215
RESID 387 (L): H 7.660 7.660 7.691 -0.031
N HA C CA CB H
RESID 281 (T): ----- 0.350 ----- -4.036 1.109 -----
RESID 283 (P): ----- -0.247 ----- 0.303 -0.134 -----
RESID 284 (I): -3.398 -0.401 -0.468 1.725 -0.071 0.079
RESID 285 (I): 1.332 -0.020 -1.248 -0.258 0.317 0.079
RESID 286 (E): 0.404 0.051 1.364 -0.376 -0.150 0.482
RESID 287 (L): 1.748 -0.063 -1.016 0.210 0.215 0.483
RESID 288 (S): 2.366 0.094 -1.074 -0.204 -0.357 0.128
RESID 289 (N): -1.437 -0.085 0.554 -0.242 -0.128 0.358
RESID 290 (T): 0.459 -0.133 -1.020 0.722 -0.077 0.031
RESID 291 (A): 0.126 -0.091 -0.756 0.251 -0.396 0.513
RESID 292 (D): -1.559 0.011 -0.371 -0.232 -0.305 0.235
RESID 293 (K): -0.804 -0.167 1.087 -0.558 -0.213 0.096
RESID 294 (I): 2.623 -0.347 0.187 -0.472 0.410 0.471
RESID 295 (A): 1.201 -0.221 0.429 0.537 -0.499 0.795
RESID 296 (E): -0.925 -0.027 -1.055 0.083 0.148 -0.105
RESID 297 (G): -2.204 ----- -0.126 0.396 ----- -0.082
RESID 298 (N): -0.822 -0.046 -1.324 -0.047 -0.956 -0.134
RESID 299 (L): -3.090 -0.066 -1.528 -1.603 -0.454 0.295
RESID 300 (E): -2.566 -0.004 0.024 -0.549 0.300 -0.504
RESID 301 (A): -0.205 -0.267 -1.602 0.189 -0.449 -0.466
RESID 302 (E): -3.486 -0.116 -0.124 -0.972 -0.381 -0.485
RESID 303 (V): 3.951 0.108 ----- -0.899 -0.011 0.883
RESID 304 (P): ----- -0.133 ----- 0.994 -1.076 -----
RESID 305 (H): -8.012 0.013 -1.006 0.293 0.626 -0.653
RESID 306 (Q): -2.200 -0.069 -0.147 -0.059 1.859 -0.455
RESID 307 (N): 0.119 0.051 0.318 -0.258 -0.701 0.148
RESID 308 (R): -1.979 -0.143 ----- 0.235 2.077 -0.362
RESID 309 (A): ----- 0.241 -0.444 -0.959 -0.409 -----
RESID 310 (D): -1.232 0.026 -0.389 -0.818 0.962 -0.249
RESID 311 (E): 0.760 -0.208 -1.047 0.736 -1.713 1.256
RESID 312 (I): -0.582 -0.311 -0.700 0.419 -0.918 -0.187
RESID 313 (G): -0.936 ----- 0.002 -0.279 ----- -0.409
RESID 314 (I): -0.626 -0.069 1.472 -0.236 -0.355 -0.324
RESID 315 (L): -0.102 0.074 0.419 -0.227 -0.076 0.043
RESID 316 (A): 1.932 -0.098 0.204 0.724 1.548 1.088
RESID 317 (K): -1.725 -0.120 0.546 0.936 ----- 0.378
RESID 318 (S): 3.461 0.153 0.649 1.065 0.052 0.137
RESID 319 (I): 1.182 -0.046 -0.698 0.050 -0.841 0.602
RESID 320 (E): 2.307 0.645 -0.476 -1.005 -1.495 0.394
RESID 321 (R): 0.656 -0.122 0.924 1.073 -0.362 0.194
RESID 322 (L): 1.855 -0.003 -0.586 0.435 0.130 0.048
RESID 323 (R): 2.144 -0.231 -0.221 0.927 0.237 0.864
RESID 324 (R): -2.032 -0.169 0.592 -0.027 -0.321 0.394
RESID 325 (S): 1.142 -0.053 -0.679 -0.013 0.027 0.355
RESID 326 (L): 1.731 0.075 -1.183 0.677 0.477 0.446
RESID 327 (K): 0.113 -0.063 0.221 0.486 -0.070 0.516
RESID 328 (Q): -0.935 0.030 -0.707 -0.373 -0.433 0.182
RESID 329 (L): -1.083 0.174 0.772 0.133 0.849 -0.218
RESID 330 (A): 1.348 0.144 1.110 0.159 0.329 0.435
RESID 331 (D): 2.420 0.125 0.463 0.083 -0.578 0.791
RESID 332 (D): 1.364 0.095 0.618 0.257 -0.090 0.293
RESID 333 (R): 0.295 -0.055 -0.636 -0.799 -0.012 0.047
RESID 334 (T): 0.478 -0.134 0.041 0.172 0.043 0.379
RESID 335 (L): 1.085 0.105 1.335 -0.197 0.089 0.012
RESID 336 (L): 1.343 0.138 0.931 -0.380 0.085 0.095
RESID 337 (M): -1.766 0.216 1.673 -1.185 -0.294 0.597
RESID 338 (A): 2.363 0.097 0.898 -0.055 -0.033 0.263
RESID 339 (G): 0.069 ----- -1.090 -0.033 ----- 0.221
RESID 340 (V): -1.075 0.181 -1.142 -0.857 0.502 0.318
RESID 341 (S): -3.662 -0.050 -0.731 -1.135 0.204 -0.174
RESID 342 (H): -1.697 0.233 -0.104 -0.432 0.322 0.145
RESID 343 (D): 0.440 -0.020 -0.396 0.538 -0.890 0.673
RESID 344 (L): -2.019 0.176 -1.467 -0.382 1.757 0.372
RESID 345 (R): -4.249 0.072 0.689 -0.430 0.317 -0.515
RESID 346 (T): 0.079 -0.162 ----- 0.457 0.028 -0.105
RESID 347 (P): ----- -0.210 ----- 0.184 0.109 -----
RESID 348 (L): -4.222 0.032 -0.110 0.246 -0.298 -0.715
RESID 349 (T): 1.661 0.025 -0.597 0.106 0.327 0.212
RESID 350 (R): -1.113 -0.060 1.486 1.453 1.018 -0.083
RESID 351 (I): 2.546 0.052 -0.857 0.540 0.034 0.198
RESID 352 (R): -0.487 -0.171 0.770 0.562 -0.142 -0.025
RESID 353 (L): 0.906 -0.096 0.524 0.049 -0.424 0.384
RESID 354 (A): 1.384 0.002 1.357 0.374 -0.599 -0.102
RESID 355 (T): -3.251 -0.037 0.985 -0.397 0.567 -0.182
RESID 356 (E): 1.633 -0.090 -0.248 0.189 -0.256 -0.291
RESID 357 (M): -1.080 0.180 -0.747 -1.172 -0.823 0.131
RESID 358 (M): 1.354 -0.275 -0.746 1.677 0.581 -0.318
RESID 359 (S): 0.080 -0.270 0.852 1.526 0.027 1.390
RESID 360 (E): 2.589 ----- ----- -0.009 0.055 -0.231
RESID 361 (Q): ----- 0.035 -0.662 0.414 -0.468 -----
RESID 362 (D): 0.430 0.423 0.398 0.653 0.081 0.103
RESID 363 (G): 1.261 ----- ----- 0.461 ----- -0.184
RESID 364 (Y): ----- -0.161 -0.212 1.127 -0.000 0.206
RESID 365 (L): 4.203 -0.068 -0.399 0.594 0.416 0.272
RESID 366 (A): 0.929 -0.175 -0.011 1.145 0.179 0.292
RESID 367 (E): -1.581 0.056 -1.229 -0.228 0.233 -0.494
RESID 368 (S): 0.223 -0.118 -0.104 0.073 -0.005 0.007
RESID 369 (I): -0.539 0.015 0.244 0.665 0.487 0.957
RESID 370 (N): -0.966 -0.119 2.244 1.119 0.315 0.129
RESID 371 (K): 0.300 0.088 0.858 0.144 -0.691 0.071
RESID 372 (D): 3.470 -0.358 0.449 0.870 0.480 0.142
RESID 373 (I): 6.698 -0.148 0.695 0.328 -0.148 1.019
RESID 374 (E): -0.495 0.236 1.148 -0.290 -0.514 0.054
RESID 375 (E): 2.124 0.089 -0.079 0.508 -0.364 0.285
RESID 376 (C): -0.270 -0.042 -0.420 0.506 -0.187 0.204
RESID 377 (N): -1.110 -0.114 0.101 0.213 0.132 0.496
RESID 378 (A): 0.675 0.079 0.728 0.012 -0.374 0.343
RESID 379 (I): 1.456 -0.022 -0.379 -0.761 -0.014 0.291
RESID 380 (I): -0.073 -0.293 -0.531 -0.507 0.574 0.324
RESID 381 (E): -0.473 0.073 -0.804 -0.669 0.191 0.148
RESID 382 (Q): -1.088 -0.045 -1.013 -0.648 0.136 -0.151
RESID 383 (F): -0.744 0.361 -1.400 -3.119 -0.059 0.034
RESID 384 (I): -0.917 -0.124 0.300 -0.462 0.057 0.257
RESID 385 (D): 1.131 0.017 -1.497 -0.691 -0.351 -0.100
RESID 386 (Y): -0.247 0.126 -0.556 -1.125 -0.485 -0.208
RESID 387 (L): -0.310 -0.159 0.628 0.193 0.215 -0.031
DATA CS_STAT_INFO N RMS: 2.052 ppm Count: 99 Average Difference: -0.026 +/- 2.062 ppm
DATA CS_STAT_INFO HA RMS: 0.202 ppm Count: 110 Average Difference: -0.008 +/- 0.203 ppm
DATA CS_STAT_INFO C RMS: 0.848 ppm Count: 97 Average Difference: 0.071 +/- 0.849 ppm
DATA CS_STAT_INFO CA RMS: 0.828 ppm Count: 107 Average Difference: 0.007 +/- 0.832 ppm
DATA CS_STAT_INFO CB RMS: 0.610 ppm Count: 102 Average Difference: -0.010 +/- 0.613 ppm
DATA CS_STAT_INFO HN RMS: 0.430 ppm Count: 100 Average Difference: -0.160 +/- 0.401 ppm
############################################################################
For conformer 16:
Atom Original Corrected SPARTA Difference
RESID 280 (I): HA 4.190 4.190 3.885 0.305
RESID 280 (I): CA 61.650 61.650 63.848 -2.198
RESID 280 (I): CB 38.520 38.520 37.789 0.731
RESID 281 (T): HA 4.340 4.340 3.927 0.413
RESID 281 (T): CA 62.680 62.680 66.376 -3.696
RESID 281 (T): CB 69.630 69.630 68.494 1.136
RESID 283 (P): HA 4.230 4.230 4.479 -0.248
RESID 283 (P): CA 65.940 65.940 65.748 0.192
RESID 283 (P): CB 30.730 30.730 30.784 -0.054
RESID 284 (I): N 115.670 115.670 117.900 -2.230
RESID 284 (I): HA 3.420 3.420 3.850 -0.430
RESID 284 (I): C 177.820 177.820 178.191 -0.371
RESID 284 (I): CA 65.540 65.540 63.921 1.619
RESID 284 (I): CB 36.810 36.810 36.728 0.082
RESID 284 (I): H 7.300 7.300 7.327 -0.027
RESID 285 (I): N 121.880 121.880 121.144 0.736
RESID 285 (I): HA 3.800 3.800 3.838 -0.039
RESID 285 (I): C 177.690 177.690 179.020 -1.330
RESID 285 (I): CA 62.880 62.880 63.206 -0.327
RESID 285 (I): CB 36.560 36.560 36.471 0.089
RESID 285 (I): H 7.880 7.880 7.549 0.331
RESID 286 (E): N 120.580 120.580 120.138 0.442
RESID 286 (E): HA 4.080 4.080 4.101 -0.021
RESID 286 (E): C 180.980 180.980 179.674 1.306
RESID 286 (E): CA 59.630 59.630 59.624 0.006
RESID 286 (E): CB 29.550 29.550 29.401 0.149
RESID 286 (E): H 8.450 8.450 7.804 0.646
RESID 287 (L): N 121.340 121.340 119.571 1.769
RESID 287 (L): HA 4.010 4.010 4.051 -0.041
RESID 287 (L): C 178.030 178.030 179.057 -1.027
RESID 287 (L): CA 58.310 58.310 58.201 0.109
RESID 287 (L): CB 42.050 42.050 41.895 0.155
RESID 287 (L): H 8.490 8.490 8.075 0.415
RESID 288 (S): N 117.590 117.590 115.095 2.495
RESID 288 (S): HA 4.190 4.190 4.045 0.145
RESID 288 (S): C 175.660 175.660 176.935 -1.275
RESID 288 (S): CA 61.670 61.670 61.741 -0.071
RESID 288 (S): CB 62.490 62.490 62.866 -0.376
RESID 288 (S): H 8.330 8.330 8.198 0.132
RESID 289 (N): N 119.150 119.150 121.373 -2.223
RESID 289 (N): HA 4.450 4.450 4.538 -0.088
RESID 289 (N): C 178.480 178.480 177.935 0.545
RESID 289 (N): CA 55.870 55.870 55.871 -0.001
RESID 289 (N): CB 38.090 38.090 38.304 -0.214
RESID 289 (N): H 8.650 8.650 8.207 0.443
RESID 290 (T): N 117.650 117.650 117.686 -0.036
RESID 290 (T): HA 3.830 3.830 3.935 -0.105
RESID 290 (T): C 175.030 175.030 176.033 -1.003
RESID 290 (T): CA 67.790 67.790 67.084 0.706
RESID 290 (T): CB 68.660 68.660 68.762 -0.102
RESID 290 (T): H 8.040 8.040 8.074 -0.034
RESID 291 (A): N 124.470 124.470 124.097 0.373
RESID 291 (A): HA 3.850 3.850 3.904 -0.054
RESID 291 (A): C 178.470 178.470 179.046 -0.576
RESID 291 (A): CA 55.430 55.430 55.269 0.161
RESID 291 (A): CB 17.820 17.820 18.195 -0.375
RESID 291 (A): H 8.530 8.530 7.797 0.733
RESID 292 (D): N 117.560 117.560 118.919 -1.359
RESID 292 (D): HA 4.360 4.360 4.351 0.009
RESID 292 (D): C 178.420 178.420 178.885 -0.465
RESID 292 (D): CA 57.430 57.430 57.426 0.004
RESID 292 (D): CB 40.130 40.130 40.373 -0.243
RESID 292 (D): H 8.290 8.290 7.943 0.347
RESID 293 (K): N 119.100 119.100 119.998 -0.898
RESID 293 (K): HA 4.010 4.010 4.344 -0.334
RESID 293 (K): C 180.170 180.170 179.101 1.069
RESID 293 (K): CA 59.020 59.020 59.238 -0.218
RESID 293 (K): CB 32.270 32.270 32.527 -0.257
RESID 293 (K): H 7.690 7.690 7.488 0.202
RESID 294 (I): N 122.510 122.510 119.894 2.616
RESID 294 (I): HA 3.690 3.690 4.088 -0.398
RESID 294 (I): C 178.920 178.920 178.727 0.193
RESID 294 (I): CA 64.400 64.400 64.826 -0.425
RESID 294 (I): CB 38.320 38.320 37.941 0.379
RESID 294 (I): H 8.220 8.220 7.716 0.504
RESID 295 (A): N 123.270 123.270 122.010 1.260
RESID 295 (A): HA 3.850 3.850 4.070 -0.220
RESID 295 (A): C 179.390 179.390 179.010 0.380
RESID 295 (A): CA 55.370 55.370 54.836 0.534
RESID 295 (A): CB 17.880 17.880 18.362 -0.482
RESID 295 (A): H 8.580 8.580 7.819 0.761
RESID 296 (E): N 115.530 115.530 116.369 -0.839
RESID 296 (E): HA 4.160 4.160 4.176 -0.016
RESID 296 (E): C 176.560 176.560 177.674 -1.114
RESID 296 (E): CA 56.400 56.400 56.431 -0.031
RESID 296 (E): CB 29.830 29.830 29.660 0.170
RESID 296 (E): H 7.680 7.680 7.771 -0.091
RESID 297 (G): N 105.910 105.910 107.619 -1.709
RESID 297 (G): C 174.160 174.160 174.385 -0.225
RESID 297 (G): CA 45.040 45.040 44.652 0.388
RESID 297 (G): H 7.820 7.820 7.997 -0.177
RESID 298 (N): N 120.260 120.260 121.557 -1.297
RESID 298 (N): HA 4.960 4.960 4.975 -0.015
RESID 298 (N): C 174.560 174.560 176.087 -1.527
RESID 298 (N): CA 51.800 51.800 51.775 0.025
RESID 298 (N): CB 36.750 36.750 37.352 -0.602
RESID 298 (N): H 8.070 8.070 8.078 -0.008
RESID 299 (L): N 119.750 119.750 122.774 -3.024
RESID 299 (L): HA 3.950 3.950 4.032 -0.082
RESID 299 (L): C 176.390 176.390 177.992 -1.602
RESID 299 (L): CA 56.250 56.250 57.812 -1.562
RESID 299 (L): CB 41.260 41.260 41.570 -0.310
RESID 299 (L): H 7.850 7.850 7.485 0.365
RESID 300 (E): N 114.210 114.210 116.731 -2.521
RESID 300 (E): HA 4.230 4.230 4.244 -0.014
RESID 300 (E): C 176.050 176.050 176.107 -0.057
RESID 300 (E): CA 55.640 55.640 56.218 -0.578
RESID 300 (E): CB 29.410 29.410 29.076 0.334
RESID 300 (E): H 7.840 7.840 8.430 -0.590
RESID 301 (A): N 124.010 124.010 125.131 -1.121
RESID 301 (A): HA 3.880 3.880 4.123 -0.243
RESID 301 (A): C 175.390 175.390 176.959 -1.569
RESID 301 (A): CA 52.890 52.890 52.537 0.353
RESID 301 (A): CB 18.570 18.570 19.059 -0.489
RESID 301 (A): H 6.770 6.770 7.204 -0.434
RESID 302 (E): N 120.120 120.120 123.193 -3.073
RESID 302 (E): HA 4.080 4.080 4.231 -0.151
RESID 302 (E): C 176.510 176.510 176.410 0.100
RESID 302 (E): CA 55.150 55.150 56.115 -0.965
RESID 302 (E): CB 30.160 30.160 30.214 -0.054
RESID 302 (E): H 7.880 7.880 8.349 -0.469
RESID 303 (V): N 129.020 129.020 125.144 3.876
RESID 303 (V): HA 4.230 4.230 4.162 0.068
RESID 303 (V): CA 60.440 60.440 60.976 -0.536
RESID 303 (V): CB 31.760 31.760 31.852 -0.092
RESID 303 (V): H 8.890 8.890 8.073 0.817
RESID 304 (P): HA 4.400 4.400 4.546 -0.146
RESID 304 (P): CA 62.790 62.790 62.086 0.704
RESID 304 (P): CB 32.120 32.120 32.718 -0.598
RESID 305 (H): N 103.640 103.640 113.485 -9.845
RESID 305 (H): HA 4.210 4.210 4.213 -0.003
RESID 305 (H): C 175.590 175.590 176.753 -1.163
RESID 305 (H): CA 57.950 57.950 57.455 0.495
RESID 305 (H): CB 27.910 27.910 27.216 0.694
RESID 305 (H): H 7.780 7.780 8.363 -0.583
RESID 306 (Q): N 114.840 114.840 117.962 -3.122
RESID 306 (Q): HA 3.990 3.990 4.030 -0.040
RESID 306 (Q): C 176.290 176.290 177.091 -0.801
RESID 306 (Q): CA 58.680 58.680 59.159 -0.479
RESID 306 (Q): CB 30.630 30.630 28.895 1.736
RESID 306 (Q): H 8.010 8.010 8.390 -0.380
RESID 307 (N): N 113.230 113.230 114.507 -1.277
RESID 307 (N): HA 4.640 4.640 4.636 0.004
RESID 307 (N): C 175.610 175.610 175.649 -0.039
RESID 307 (N): CA 52.800 52.800 53.680 -0.880
RESID 307 (N): CB 37.630 37.630 38.324 -0.694
RESID 307 (N): H 8.360 8.360 8.423 -0.063
RESID 308 (R): N 119.580 119.580 120.648 -1.068
RESID 308 (R): HA 4.140 4.140 4.281 -0.141
RESID 308 (R): CA 56.950 56.950 56.651 0.299
RESID 308 (R): CB 33.030 33.030 30.947 2.083
RESID 308 (R): H 7.160 7.160 7.425 -0.265
RESID 309 (A): HA 4.530 4.530 4.289 0.241
RESID 309 (A): C 176.610 176.610 177.064 -0.454
RESID 309 (A): CA 51.650 51.650 52.661 -1.011
RESID 309 (A): CB 18.830 18.830 19.199 -0.369
RESID 310 (D): N 117.680 117.680 118.958 -1.278
RESID 310 (D): HA 4.660 4.660 4.640 0.020
RESID 310 (D): C 176.740 176.740 177.116 -0.376
RESID 310 (D): CA 52.240 52.240 52.960 -0.720
RESID 310 (D): CB 41.580 41.580 40.625 0.955
RESID 310 (D): H 7.460 7.460 7.706 -0.246
RESID 311 (E): N 118.110 118.110 117.374 0.736
RESID 311 (E): HA 3.870 3.870 4.050 -0.180
RESID 311 (E): C 177.440 177.440 178.435 -0.995
RESID 311 (E): CA 60.460 60.460 59.852 0.608
RESID 311 (E): CB 27.660 27.660 29.393 -1.733
RESID 311 (E): H 9.910 9.910 8.645 1.265
RESID 312 (I): N 118.790 118.790 119.370 -0.580
RESID 312 (I): HA 3.570 3.570 3.868 -0.298
RESID 312 (I): C 177.460 177.460 178.156 -0.696
RESID 312 (I): CA 63.170 63.170 62.761 0.409
RESID 312 (I): CB 35.770 35.770 36.577 -0.807
RESID 312 (I): H 7.420 7.420 7.595 -0.175
RESID 313 (G): N 108.320 108.320 109.230 -0.910
RESID 313 (G): C 176.200 176.200 176.177 0.023
RESID 313 (G): CA 47.090 47.090 47.375 -0.285
RESID 313 (G): H 7.510 7.510 7.917 -0.407
RESID 314 (I): N 121.890 121.890 122.565 -0.675
RESID 314 (I): HA 3.630 3.630 3.685 -0.055
RESID 314 (I): C 179.070 179.070 177.544 1.526
RESID 314 (I): CA 64.750 64.750 65.035 -0.285
RESID 314 (I): CB 37.610 37.610 37.961 -0.351
RESID 314 (I): H 7.390 7.390 7.697 -0.307
RESID 315 (L): N 121.370 121.370 121.446 -0.076
RESID 315 (L): HA 4.120 4.120 4.067 0.053
RESID 315 (L): C 178.560 178.560 178.235 0.325
RESID 315 (L): CA 57.620 57.620 57.776 -0.156
RESID 315 (L): CB 41.490 41.490 41.553 -0.063
RESID 315 (L): H 7.770 7.770 7.815 -0.045
RESID 316 (A): N 123.480 123.480 121.737 1.743
RESID 316 (A): HA 3.840 3.840 3.956 -0.116
RESID 316 (A): C 179.700 179.700 179.610 0.090
RESID 316 (A): CA 56.180 56.180 55.481 0.699
RESID 316 (A): CB 19.870 19.870 18.405 1.465
RESID 316 (A): H 9.020 9.020 8.139 0.881
RESID 317 (K): N 116.890 116.890 118.494 -1.604
RESID 317 (K): HA 3.900 3.900 3.991 -0.091
RESID 317 (K): C 179.730 179.730 179.176 0.554
RESID 317 (K): CA 60.430 60.430 59.541 0.889
RESID 317 (K): H 8.320 8.320 8.089 0.231
RESID 318 (S): N 119.130 119.130 115.667 3.463
RESID 318 (S): HA 4.340 4.340 4.207 0.133
RESID 318 (S): C 177.430 177.430 176.682 0.748
RESID 318 (S): CA 62.630 62.630 61.860 0.770
RESID 318 (S): CB 63.050 63.050 62.907 0.143
RESID 318 (S): H 8.060 8.060 7.993 0.067
RESID 319 (I): N 124.020 124.020 122.819 1.201
RESID 319 (I): HA 3.640 3.640 3.666 -0.026
RESID 319 (I): C 177.190 177.190 177.944 -0.754
RESID 319 (I): CA 65.020 65.020 65.111 -0.091
RESID 319 (I): CB 36.790 36.790 37.657 -0.867
RESID 319 (I): H 8.250 8.250 7.607 0.643
RESID 320 (E): N 123.090 123.090 120.665 2.425
RESID 320 (E): HA 4.600 4.600 3.964 0.636
RESID 320 (E): C 178.190 178.190 178.646 -0.456
RESID 320 (E): CA 58.430 58.430 59.394 -0.964
RESID 320 (E): CB 27.700 27.700 29.232 -1.532
RESID 320 (E): H 8.390 8.390 8.175 0.215
RESID 321 (R): N 119.760 119.760 119.273 0.487
RESID 321 (R): HA 3.930 3.930 4.049 -0.119
RESID 321 (R): C 179.950 179.950 179.067 0.883
RESID 321 (R): CA 60.440 60.440 59.379 1.061
RESID 321 (R): CB 29.770 29.770 30.136 -0.366
RESID 321 (R): H 8.000 8.000 7.882 0.118
RESID 322 (L): N 121.360 121.360 119.293 2.067
RESID 322 (L): HA 4.020 4.020 4.035 -0.015
RESID 322 (L): C 178.040 178.040 178.766 -0.726
RESID 322 (L): CA 58.550 58.550 57.889 0.660
RESID 322 (L): CB 41.650 41.650 41.475 0.175
RESID 322 (L): H 7.870 7.870 7.920 -0.050
RESID 323 (R): N 121.390 121.390 119.579 1.811
RESID 323 (R): HA 3.690 3.690 3.933 -0.243
RESID 323 (R): C 178.120 178.120 178.514 -0.394
RESID 323 (R): CA 60.630 60.630 59.826 0.804
RESID 323 (R): CB 30.230 30.230 29.988 0.242
RESID 323 (R): H 8.730 8.730 7.844 0.886
RESID 324 (R): N 116.720 116.720 118.672 -1.952
RESID 324 (R): HA 3.840 3.840 3.994 -0.154
RESID 324 (R): C 179.060 179.060 178.693 0.367
RESID 324 (R): CA 59.930 59.930 59.736 0.194
RESID 324 (R): CB 29.830 29.830 30.028 -0.198
RESID 324 (R): H 8.550 8.550 8.106 0.444
RESID 325 (S): N 117.600 117.600 116.759 0.841
RESID 325 (S): HA 4.120 4.120 4.174 -0.054
RESID 325 (S): C 176.050 176.050 176.695 -0.645
RESID 325 (S): CA 62.630 62.630 62.346 0.284
RESID 325 (S): CB 62.950 62.950 63.051 -0.101
RESID 325 (S): H 8.170 8.170 7.773 0.397
RESID 326 (L): N 123.730 123.730 122.163 1.567
RESID 326 (L): HA 3.990 3.990 3.972 0.018
RESID 326 (L): C 177.380 177.380 178.416 -1.036
RESID 326 (L): CA 58.580 58.580 58.053 0.527
RESID 326 (L): CB 42.190 42.190 41.773 0.417
RESID 326 (L): H 8.190 8.190 7.824 0.366
RESID 327 (K): N 119.170 119.170 119.298 -0.128
RESID 327 (K): HA 3.860 3.860 3.872 -0.012
RESID 327 (K): C 179.050 179.050 178.923 0.127
RESID 327 (K): CA 59.700 59.700 59.714 -0.014
RESID 327 (K): CB 32.020 32.020 32.229 -0.209
RESID 327 (K): H 8.580 8.580 7.962 0.618
RESID 328 (Q): N 118.180 118.180 118.849 -0.669
RESID 328 (Q): HA 4.080 4.080 4.046 0.034
RESID 328 (Q): C 177.960 177.960 178.678 -0.718
RESID 328 (Q): CA 58.690 58.690 59.046 -0.356
RESID 328 (Q): CB 28.450 28.450 28.845 -0.395
RESID 328 (Q): H 8.080 8.080 7.944 0.136
RESID 329 (L): N 118.740 118.740 119.918 -1.178
RESID 329 (L): HA 4.150 4.150 4.045 0.105
RESID 329 (L): C 179.580 179.580 179.000 0.580
RESID 329 (L): CA 58.080 58.080 57.669 0.411
RESID 329 (L): CB 42.620 42.620 41.853 0.767
RESID 329 (L): H 7.680 7.680 7.953 -0.273
RESID 330 (A): N 123.330 123.330 121.990 1.340
RESID 330 (A): HA 4.050 4.050 3.907 0.143
RESID 330 (A): C 180.530 180.530 179.408 1.122
RESID 330 (A): CA 55.630 55.630 55.463 0.167
RESID 330 (A): CB 18.320 18.320 17.996 0.324
RESID 330 (A): H 8.390 8.390 7.947 0.443
RESID 331 (D): N 121.350 121.350 119.322 2.028
RESID 331 (D): HA 4.420 4.420 4.343 0.077
RESID 331 (D): C 179.100 179.100 178.559 0.541
RESID 331 (D): CA 57.430 57.430 57.396 0.034
RESID 331 (D): CB 39.630 39.630 40.211 -0.580
RESID 331 (D): H 8.820 8.820 8.025 0.795
RESID 332 (D): N 121.570 121.570 119.857 1.713
RESID 332 (D): HA 4.490 4.490 4.366 0.124
RESID 332 (D): C 179.080 179.080 178.567 0.513
RESID 332 (D): CA 57.380 57.380 57.170 0.210
RESID 332 (D): CB 40.440 40.440 40.533 -0.093
RESID 332 (D): H 8.420 8.420 8.060 0.360
RESID 333 (R): N 120.250 120.250 120.253 -0.003
RESID 333 (R): HA 3.940 3.940 3.975 -0.035
RESID 333 (R): C 177.770 177.770 178.556 -0.786
RESID 333 (R): CA 58.790 58.790 59.635 -0.845
RESID 333 (R): CB 30.300 30.300 30.411 -0.111
RESID 333 (R): H 7.900 7.900 7.896 0.004
RESID 334 (T): N 115.160 115.160 113.748 1.412
RESID 334 (T): HA 3.960 3.960 4.048 -0.088
RESID 334 (T): C 176.690 176.690 176.836 -0.146
RESID 334 (T): CA 66.430 66.430 65.985 0.445
RESID 334 (T): CB 68.720 68.720 68.614 0.106
RESID 334 (T): H 7.940 7.940 7.628 0.312
RESID 335 (L): N 123.040 123.040 122.240 0.800
RESID 335 (L): HA 4.070 4.070 3.963 0.107
RESID 335 (L): C 180.040 180.040 179.011 1.029
RESID 335 (L): CA 57.690 57.690 57.573 0.117
RESID 335 (L): CB 41.810 41.810 41.478 0.332
RESID 335 (L): H 7.860 7.860 7.666 0.194
RESID 336 (L): N 121.600 121.600 120.384 1.216
RESID 336 (L): HA 4.020 4.020 3.884 0.136
RESID 336 (L): C 179.360 179.360 178.427 0.933
RESID 336 (L): CA 57.900 57.900 58.279 -0.379
RESID 336 (L): CB 41.970 41.970 41.855 0.115
RESID 336 (L): H 8.180 8.180 8.052 0.128
RESID 337 (M): N 116.900 116.900 118.232 -1.332
RESID 337 (M): HA 4.110 4.110 3.889 0.221
RESID 337 (M): C 179.750 179.750 177.993 1.757
RESID 337 (M): CA 57.850 57.850 59.068 -1.218
RESID 337 (M): CB 32.200 32.200 32.414 -0.214
RESID 337 (M): H 8.160 8.160 7.550 0.610
RESID 338 (A): N 122.990 122.990 121.137 1.853
RESID 338 (A): HA 4.110 4.110 4.057 0.053
RESID 338 (A): C 180.420 180.420 179.592 0.828
RESID 338 (A): CA 55.270 55.270 55.161 0.109
RESID 338 (A): CB 17.960 17.960 18.192 -0.232
RESID 338 (A): H 8.090 8.090 7.649 0.441
RESID 339 (G): N 106.980 106.980 106.914 0.066
RESID 339 (G): C 175.240 175.240 176.314 -1.074
RESID 339 (G): CA 47.190 47.190 47.234 -0.044
RESID 339 (G): H 8.070 8.070 7.878 0.192
RESID 340 (V): N 120.660 120.660 122.300 -1.640
RESID 340 (V): HA 3.780 3.780 3.578 0.202
RESID 340 (V): C 176.960 176.960 178.053 -1.093
RESID 340 (V): CA 65.620 65.620 66.470 -0.850
RESID 340 (V): CB 31.690 31.690 31.306 0.384
RESID 340 (V): H 8.100 8.100 7.851 0.249
RESID 341 (S): N 112.150 112.150 115.518 -3.368
RESID 341 (S): HA 4.000 4.000 4.020 -0.020
RESID 341 (S): C 175.860 175.860 176.629 -0.769
RESID 341 (S): CA 61.240 61.240 61.737 -0.497
RESID 341 (S): CB 63.260 63.260 62.939 0.321
RESID 341 (S): H 7.810 7.810 7.955 -0.145
RESID 342 (H): N 118.910 118.910 121.523 -2.613
RESID 342 (H): HA 4.440 4.440 4.224 0.216
RESID 342 (H): C 177.780 177.780 177.875 -0.095
RESID 342 (H): CA 59.160 59.160 59.702 -0.541
RESID 342 (H): CB 30.400 30.400 29.918 0.482
RESID 342 (H): H 7.830 7.830 7.798 0.032
RESID 343 (D): N 120.590 120.590 120.003 0.587
RESID 343 (D): HA 4.440 4.440 4.324 0.116
RESID 343 (D): C 178.470 178.470 178.848 -0.378
RESID 343 (D): CA 57.500 57.500 56.887 0.613
RESID 343 (D): CB 39.880 39.880 40.694 -0.814
RESID 343 (D): H 8.580 8.580 7.877 0.703
RESID 344 (L): N 117.900 117.900 119.903 -2.003
RESID 344 (L): HA 4.190 4.190 3.971 0.219
RESID 344 (L): C 177.010 177.010 178.581 -1.571
RESID 344 (L): CA 56.810 56.810 57.242 -0.431
RESID 344 (L): CB 43.300 43.300 41.567 1.733
RESID 344 (L): H 8.300 8.300 7.790 0.510
RESID 345 (R): N 114.380 114.380 118.696 -4.316
RESID 345 (R): HA 3.930 3.930 3.960 -0.030
RESID 345 (R): C 178.840 178.840 178.176 0.664
RESID 345 (R): CA 59.420 59.420 59.107 0.313
RESID 345 (R): CB 30.210 30.210 29.631 0.578
RESID 345 (R): H 7.280 7.280 7.791 -0.511
RESID 346 (T): N 115.370 115.370 115.770 -0.400
RESID 346 (T): HA 4.060 4.060 4.096 -0.036
RESID 346 (T): CA 68.800 68.800 68.267 0.533
RESID 346 (T): CB 66.590 66.590 66.702 -0.112
RESID 346 (T): H 7.540 7.540 7.636 -0.096
RESID 347 (P): HA 4.090 4.090 4.236 -0.146
RESID 347 (P): CA 65.860 65.860 65.795 0.065
RESID 347 (P): CB 31.380 31.380 31.285 0.095
RESID 348 (L): N 114.830 114.830 119.068 -4.238
RESID 348 (L): HA 3.950 3.950 3.887 0.063
RESID 348 (L): C 179.120 179.120 178.978 0.142
RESID 348 (L): CA 58.450 58.450 58.373 0.077
RESID 348 (L): CB 41.320 41.320 41.431 -0.111
RESID 348 (L): H 6.970 6.970 7.541 -0.571
RESID 349 (T): N 116.230 116.230 114.291 1.939
RESID 349 (T): HA 3.880 3.880 3.895 -0.015
RESID 349 (T): C 176.100 176.100 176.807 -0.707
RESID 349 (T): CA 66.760 66.760 66.635 0.125
RESID 349 (T): CB 68.770 68.770 68.322 0.448
RESID 349 (T): H 8.090 8.090 7.856 0.234
RESID 350 (R): N 121.190 121.190 122.362 -1.172
RESID 350 (R): HA 3.970 3.970 4.035 -0.065
RESID 350 (R): C 180.130 180.130 178.731 1.399
RESID 350 (R): CA 61.030 61.030 59.631 1.399
RESID 350 (R): CB 31.080 31.080 30.034 1.046
RESID 350 (R): H 7.570 7.570 7.723 -0.153
RESID 351 (I): N 122.150 122.150 119.546 2.604
RESID 351 (I): HA 3.700 3.700 3.634 0.066
RESID 351 (I): C 177.070 177.070 177.731 -0.661
RESID 351 (I): CA 65.560 65.560 65.090 0.470
RESID 351 (I): CB 37.650 37.650 37.525 0.125
RESID 351 (I): H 8.060 8.060 7.897 0.163
RESID 352 (R): N 120.120 120.120 120.829 -0.709
RESID 352 (R): HA 3.930 3.930 4.044 -0.114
RESID 352 (R): C 179.580 179.580 178.965 0.615
RESID 352 (R): CA 59.340 59.340 59.611 -0.271
RESID 352 (R): CB 29.690 29.690 30.215 -0.525
RESID 352 (R): H 7.700 7.700 7.642 0.058
RESID 353 (L): N 119.970 119.970 119.354 0.616
RESID 353 (L): HA 4.000 4.000 3.984 0.016
RESID 353 (L): C 179.600 179.600 178.721 0.879
RESID 353 (L): CA 57.910 57.910 58.147 -0.237
RESID 353 (L): CB 41.430 41.430 41.714 -0.284
RESID 353 (L): H 8.260 8.260 7.810 0.450
RESID 354 (A): N 122.390 122.390 120.414 1.976
RESID 354 (A): HA 4.070 4.070 3.995 0.075
RESID 354 (A): C 180.620 180.620 179.377 1.243
RESID 354 (A): CA 55.270 55.270 55.173 0.097
RESID 354 (A): CB 18.030 18.030 18.412 -0.382
RESID 354 (A): H 7.850 7.850 7.903 -0.053
RESID 355 (T): N 107.540 107.540 111.053 -3.513
RESID 355 (T): HA 3.990 3.990 4.047 -0.057
RESID 355 (T): C 177.250 177.250 177.127 0.123
RESID 355 (T): CA 64.970 64.970 64.796 0.174
RESID 355 (T): CB 69.020 69.020 68.327 0.693
RESID 355 (T): H 7.930 7.930 8.052 -0.122
RESID 356 (E): N 120.380 120.380 120.051 0.329
RESID 356 (E): HA 4.090 4.090 4.188 -0.098
RESID 356 (E): C 177.280 177.280 177.411 -0.131
RESID 356 (E): CA 58.020 58.020 58.114 -0.094
RESID 356 (E): CB 29.490 29.490 29.084 0.406
RESID 356 (E): H 7.380 7.380 7.675 -0.295
RESID 357 (M): N 115.510 115.510 116.341 -0.831
RESID 357 (M): HA 4.480 4.480 4.314 0.166
RESID 357 (M): C 176.140 176.140 176.548 -0.408
RESID 357 (M): CA 54.810 54.810 55.766 -0.956
RESID 357 (M): CB 32.660 32.660 33.410 -0.750
RESID 357 (M): H 7.480 7.480 7.353 0.127
RESID 358 (M): N 119.530 119.530 118.513 1.017
RESID 358 (M): HA 4.020 4.020 4.286 -0.266
RESID 358 (M): C 175.670 175.670 176.449 -0.779
RESID 358 (M): CA 57.430 57.430 55.678 1.752
RESID 358 (M): CB 33.860 33.860 33.120 0.740
RESID 358 (M): H 7.010 7.010 7.298 -0.288
RESID 359 (S): N 119.110 119.110 118.678 0.432
RESID 359 (S): HA 4.300 4.300 4.569 -0.269
RESID 359 (S): C 176.160 176.160 175.329 0.831
RESID 359 (S): CA 59.170 59.170 57.729 1.441
RESID 359 (S): CB 64.540 64.540 64.586 -0.046
RESID 359 (S): H 9.630 9.630 8.263 1.367
RESID 360 (E): N 124.090 124.090 121.260 2.830
RESID 360 (E): CA 58.880 58.880 58.933 -0.053
RESID 360 (E): CB 29.560 29.560 29.486 0.074
RESID 360 (E): H 8.810 8.810 9.056 -0.246
RESID 361 (Q): HA 4.220 4.220 4.195 0.025
RESID 361 (Q): C 176.370 176.370 177.214 -0.844
RESID 361 (Q): CA 58.440 58.440 58.177 0.263
RESID 361 (Q): CB 28.290 28.290 28.544 -0.254
RESID 362 (D): N 118.700 118.700 118.456 0.244
RESID 362 (D): HA 5.070 5.070 4.514 0.556
RESID 362 (D): C 176.740 176.740 176.360 0.380
RESID 362 (D): CA 53.710 53.710 53.177 0.533
RESID 362 (D): CB 40.980 40.980 41.116 -0.136
RESID 362 (D): H 7.640 7.640 7.522 0.118
RESID 363 (G): N 110.410 110.410 109.122 1.288
RESID 363 (G): CA 47.890 47.890 47.435 0.455
RESID 363 (G): H 7.940 7.940 8.132 -0.192
RESID 364 (Y): HA 4.430 4.430 4.236 0.194
RESID 364 (Y): C 177.600 177.600 177.374 0.226
RESID 364 (Y): CA 59.970 59.970 59.067 0.903
RESID 364 (Y): CB 37.100 37.100 37.182 -0.082
RESID 364 (Y): H 8.470 8.470 8.160 0.310
RESID 365 (L): N 124.000 124.000 120.153 3.847
RESID 365 (L): HA 3.920 3.920 4.039 -0.119
RESID 365 (L): C 178.180 178.180 178.404 -0.224
RESID 365 (L): CA 57.050 57.050 56.387 0.663
RESID 365 (L): CB 41.930 41.930 41.440 0.490
RESID 365 (L): H 7.080 7.080 6.772 0.308
RESID 366 (A): N 123.150 123.150 122.676 0.474
RESID 366 (A): HA 3.790 3.790 3.977 -0.187
RESID 366 (A): C 179.610 179.610 179.616 -0.006
RESID 366 (A): CA 55.910 55.910 54.831 1.079
RESID 366 (A): CB 18.450 18.450 18.267 0.183
RESID 366 (A): H 7.880 7.880 7.790 0.090
RESID 367 (E): N 116.750 116.750 117.878 -1.128
RESID 367 (E): HA 4.010 4.010 3.952 0.058
RESID 367 (E): C 177.910 177.910 178.955 -1.045
RESID 367 (E): CA 59.420 59.420 59.588 -0.168
RESID 367 (E): CB 29.620 29.620 29.360 0.260
RESID 367 (E): H 8.100 8.100 8.408 -0.308
RESID 368 (S): N 115.480 115.480 115.129 0.351
RESID 368 (S): HA 4.060 4.060 4.219 -0.159
RESID 368 (S): C 176.360 176.360 176.582 -0.222
RESID 368 (S): CA 61.610 61.610 61.366 0.244
RESID 368 (S): CB 63.080 63.080 62.770 0.311
RESID 368 (S): H 7.520 7.520 7.408 0.112
RESID 369 (I): N 121.710 121.710 121.968 -0.258
RESID 369 (I): HA 4.000 4.000 4.023 -0.023
RESID 369 (I): C 178.000 178.000 178.043 -0.043
RESID 369 (I): CA 65.470 65.470 64.763 0.707
RESID 369 (I): CB 38.030 38.030 37.605 0.425
RESID 369 (I): H 8.400 8.400 7.536 0.864
RESID 370 (N): N 117.810 117.810 118.899 -1.089
RESID 370 (N): HA 4.290 4.290 4.421 -0.131
RESID 370 (N): C 179.730 179.730 177.720 2.010
RESID 370 (N): CA 57.340 57.340 56.147 1.193
RESID 370 (N): CB 38.280 38.280 37.953 0.327
RESID 370 (N): H 8.270 8.270 8.248 0.022
RESID 371 (K): N 121.220 121.220 120.688 0.532
RESID 371 (K): HA 4.090 4.090 4.304 -0.214
RESID 371 (K): C 179.250 179.250 178.898 0.352
RESID 371 (K): CA 59.650 59.650 59.646 0.004
RESID 371 (K): CB 31.730 31.730 32.411 -0.681
RESID 371 (K): H 7.960 7.960 7.801 0.159
RESID 372 (D): N 122.870 122.870 120.226 2.644
RESID 372 (D): HA 4.060 4.060 4.410 -0.350
RESID 372 (D): C 179.300 179.300 178.715 0.585
RESID 372 (D): CA 58.400 58.400 57.303 1.097
RESID 372 (D): CB 41.130 41.130 40.399 0.731
RESID 372 (D): H 7.920 7.920 7.775 0.145
RESID 373 (I): N 123.090 123.090 120.318 2.772
RESID 373 (I): HA 3.620 3.620 3.613 0.007
RESID 373 (I): C 178.330 178.330 177.921 0.409
RESID 373 (I): CA 65.080 65.080 65.420 -0.340
RESID 373 (I): CB 37.260 37.260 37.826 -0.566
RESID 373 (I): H 8.720 8.720 7.852 0.868
RESID 374 (E): N 120.550 120.550 119.755 0.795
RESID 374 (E): HA 4.120 4.120 3.859 0.261
RESID 374 (E): C 179.740 179.740 178.994 0.746
RESID 374 (E): CA 59.570 59.570 60.011 -0.441
RESID 374 (E): CB 28.910 28.910 29.302 -0.392
RESID 374 (E): H 8.100 8.100 8.013 0.087
RESID 375 (E): N 122.040 122.040 120.112 1.928
RESID 375 (E): HA 4.140 4.140 4.044 0.096
RESID 375 (E): C 178.810 178.810 179.018 -0.208
RESID 375 (E): CA 59.830 59.830 59.366 0.464
RESID 375 (E): CB 29.220 29.220 29.625 -0.406
RESID 375 (E): H 8.060 8.060 7.974 0.086
RESID 376 (C): N 117.330 117.330 117.945 -0.615
RESID 376 (C): HA 3.960 3.960 4.016 -0.056
RESID 376 (C): C 176.540 176.540 176.923 -0.383
RESID 376 (C): CA 64.510 64.510 64.117 0.393
RESID 376 (C): CB 27.270 27.270 27.408 -0.138
RESID 376 (C): H 8.130 8.130 7.940 0.190
RESID 377 (N): N 117.140 117.140 118.335 -1.195
RESID 377 (N): HA 4.290 4.290 4.389 -0.099
RESID 377 (N): C 176.980 176.980 177.507 -0.527
RESID 377 (N): CA 56.460 56.460 56.691 -0.231
RESID 377 (N): CB 38.440 38.440 38.413 0.027
RESID 377 (N): H 8.430 8.430 7.907 0.523
RESID 378 (A): N 123.350 123.350 123.127 0.223
RESID 378 (A): HA 4.130 4.130 4.070 0.060
RESID 378 (A): C 180.510 180.510 179.704 0.806
RESID 378 (A): CA 55.120 55.120 55.103 0.017
RESID 378 (A): CB 17.960 17.960 18.304 -0.344
RESID 378 (A): H 8.130 8.130 7.896 0.234
RESID 379 (I): N 120.880 120.880 119.379 1.501
RESID 379 (I): HA 3.680 3.680 3.660 0.020
RESID 379 (I): C 178.260 178.260 178.207 0.053
RESID 379 (I): CA 64.860 64.860 66.068 -1.208
RESID 379 (I): CB 38.080 38.080 38.045 0.035
RESID 379 (I): H 8.010 8.010 7.704 0.306
RESID 380 (I): N 119.970 119.970 119.472 0.498
RESID 380 (I): HA 3.430 3.430 3.730 -0.300
RESID 380 (I): C 177.660 177.660 178.135 -0.475
RESID 380 (I): CA 65.490 65.490 65.698 -0.208
RESID 380 (I): CB 38.060 38.060 37.476 0.584
RESID 380 (I): H 8.060 8.060 7.703 0.357
RESID 381 (E): N 118.640 118.640 119.868 -1.228
RESID 381 (E): HA 3.970 3.970 3.943 0.027
RESID 381 (E): C 178.440 178.440 179.321 -0.881
RESID 381 (E): CA 59.260 59.260 60.006 -0.746
RESID 381 (E): CB 29.570 29.570 29.288 0.282
RESID 381 (E): H 8.140 8.140 8.132 0.008
RESID 382 (Q): N 117.770 117.770 118.740 -0.970
RESID 382 (Q): HA 4.040 4.040 4.037 0.003
RESID 382 (Q): C 177.550 177.550 178.725 -1.175
RESID 382 (Q): CA 58.170 58.170 58.792 -0.623
RESID 382 (Q): CB 28.770 28.770 28.588 0.182
RESID 382 (Q): H 7.710 7.710 7.871 -0.161
RESID 383 (F): N 118.750 118.750 119.624 -0.874
RESID 383 (F): HA 4.490 4.490 4.188 0.302
RESID 383 (F): C 176.570 176.570 178.051 -1.481
RESID 383 (F): CA 59.360 59.360 62.538 -3.178
RESID 383 (F): CB 38.760 38.760 38.827 -0.067
RESID 383 (F): H 7.880 7.880 7.776 0.104
RESID 384 (I): N 118.200 118.200 118.303 -0.103
RESID 384 (I): HA 3.720 3.720 4.046 -0.326
RESID 384 (I): C 177.450 177.450 177.848 -0.398
RESID 384 (I): CA 64.280 64.280 64.645 -0.365
RESID 384 (I): CB 37.870 37.870 37.959 -0.089
RESID 384 (I): H 7.950 7.950 7.788 0.162
RESID 385 (D): N 119.750 119.750 119.339 0.411
RESID 385 (D): HA 4.440 4.440 4.425 0.015
RESID 385 (D): C 177.620 177.620 177.675 -0.055
RESID 385 (D): CA 56.500 56.500 56.596 -0.096
RESID 385 (D): CB 40.860 40.860 41.160 -0.300
RESID 385 (D): H 7.840 7.840 8.206 -0.366
RESID 386 (Y): N 118.370 118.370 119.032 -0.662
RESID 386 (Y): HA 4.430 4.430 4.258 0.172
RESID 386 (Y): C 176.320 176.320 176.018 0.302
RESID 386 (Y): CA 58.940 58.940 60.918 -1.978
RESID 386 (Y): CB 38.440 38.440 39.480 -1.040
RESID 386 (Y): H 7.760 7.760 7.961 -0.201
RESID 387 (L): N 119.730 119.730 118.907 0.823
RESID 387 (L): HA 4.230 4.230 4.644 -0.414
RESID 387 (L): C 175.900 175.900 174.727 1.173
RESID 387 (L): CA 55.090 55.090 54.405 0.685
RESID 387 (L): CB 42.670 42.670 43.657 -0.987
RESID 387 (L): H 7.660 7.660 7.753 -0.093
N HA C CA CB H
RESID 281 (T): ----- 0.413 ----- -3.696 1.136 -----
RESID 283 (P): ----- -0.248 ----- 0.192 -0.054 -----
RESID 284 (I): -2.230 -0.430 -0.371 1.619 0.082 -0.027
RESID 285 (I): 0.736 -0.039 -1.330 -0.327 0.089 0.331
RESID 286 (E): 0.442 -0.021 1.306 0.006 0.149 0.646
RESID 287 (L): 1.769 -0.041 -1.027 0.109 0.155 0.415
RESID 288 (S): 2.495 0.145 -1.275 -0.071 -0.376 0.132
RESID 289 (N): -2.223 -0.088 0.545 -0.001 -0.214 0.443
RESID 290 (T): -0.036 -0.105 -1.003 0.706 -0.102 -0.034
RESID 291 (A): 0.373 -0.054 -0.576 0.161 -0.375 0.733
RESID 292 (D): -1.359 0.009 -0.465 0.004 -0.243 0.347
RESID 293 (K): -0.898 -0.334 1.069 -0.218 -0.257 0.202
RESID 294 (I): 2.616 -0.398 0.193 -0.425 0.379 0.504
RESID 295 (A): 1.260 -0.220 0.380 0.534 -0.482 0.761
RESID 296 (E): -0.839 -0.016 -1.114 -0.031 0.170 -0.091
RESID 297 (G): -1.709 ----- -0.225 0.388 ----- -0.177
RESID 298 (N): -1.297 -0.015 -1.527 0.025 -0.602 -0.008
RESID 299 (L): -3.024 -0.082 -1.602 -1.562 -0.310 0.365
RESID 300 (E): -2.521 -0.014 -0.057 -0.578 0.334 -0.590
RESID 301 (A): -1.121 -0.243 -1.569 0.353 -0.489 -0.434
RESID 302 (E): -3.073 -0.151 0.100 -0.965 -0.054 -0.469
RESID 303 (V): 3.876 0.068 ----- -0.536 -0.092 0.817
RESID 304 (P): ----- -0.146 ----- 0.704 -0.598 -----
RESID 305 (H): -9.845 -0.003 -1.163 0.495 0.694 -0.583
RESID 306 (Q): -3.122 -0.040 -0.801 -0.479 1.736 -0.380
RESID 307 (N): -1.277 0.004 -0.039 -0.880 -0.694 -0.063
RESID 308 (R): -1.068 -0.141 ----- 0.299 2.083 -0.265
RESID 309 (A): ----- 0.241 -0.454 -1.011 -0.369 -----
RESID 310 (D): -1.278 0.020 -0.376 -0.720 0.955 -0.246
RESID 311 (E): 0.736 -0.180 -0.995 0.608 -1.733 1.265
RESID 312 (I): -0.580 -0.298 -0.696 0.409 -0.807 -0.175
RESID 313 (G): -0.910 ----- 0.023 -0.285 ----- -0.407
RESID 314 (I): -0.675 -0.055 1.526 -0.285 -0.351 -0.307
RESID 315 (L): -0.076 0.053 0.325 -0.156 -0.063 -0.045
RESID 316 (A): 1.743 -0.116 0.090 0.699 1.465 0.881
RESID 317 (K): -1.604 -0.091 0.554 0.889 ----- 0.231
RESID 318 (S): 3.463 0.133 0.748 0.770 0.143 0.067
RESID 319 (I): 1.201 -0.026 -0.754 -0.091 -0.867 0.643
RESID 320 (E): 2.425 0.636 -0.456 -0.964 -1.532 0.215
RESID 321 (R): 0.487 -0.119 0.883 1.061 -0.366 0.118
RESID 322 (L): 2.067 -0.015 -0.726 0.660 0.175 -0.050
RESID 323 (R): 1.811 -0.243 -0.394 0.804 0.242 0.886
RESID 324 (R): -1.952 -0.154 0.367 0.194 -0.198 0.444
RESID 325 (S): 0.841 -0.054 -0.645 0.284 -0.101 0.397
RESID 326 (L): 1.567 0.018 -1.036 0.527 0.417 0.366
RESID 327 (K): -0.128 -0.012 0.127 -0.014 -0.209 0.618
RESID 328 (Q): -0.669 0.034 -0.718 -0.356 -0.395 0.136
RESID 329 (L): -1.178 0.105 0.580 0.411 0.767 -0.273
RESID 330 (A): 1.340 0.143 1.122 0.167 0.324 0.443
RESID 331 (D): 2.028 0.077 0.541 0.034 -0.580 0.795
RESID 332 (D): 1.713 0.124 0.513 0.210 -0.093 0.360
RESID 333 (R): -0.003 -0.035 -0.786 -0.845 -0.111 0.004
RESID 334 (T): 1.412 -0.088 -0.146 0.445 0.106 0.312
RESID 335 (L): 0.800 0.107 1.029 0.117 0.332 0.194
RESID 336 (L): 1.216 0.136 0.933 -0.379 0.115 0.128
RESID 337 (M): -1.332 0.221 1.757 -1.218 -0.214 0.610
RESID 338 (A): 1.853 0.053 0.828 0.109 -0.232 0.441
RESID 339 (G): 0.066 ----- -1.074 -0.044 ----- 0.192
RESID 340 (V): -1.640 0.202 -1.093 -0.850 0.384 0.249
RESID 341 (S): -3.368 -0.020 -0.769 -0.497 0.321 -0.145
RESID 342 (H): -2.613 0.216 -0.095 -0.541 0.482 0.032
RESID 343 (D): 0.587 0.116 -0.378 0.613 -0.814 0.703
RESID 344 (L): -2.003 0.219 -1.571 -0.431 1.733 0.510
RESID 345 (R): -4.316 -0.030 0.664 0.313 0.578 -0.511
RESID 346 (T): -0.400 -0.036 ----- 0.533 -0.112 -0.096
RESID 347 (P): ----- -0.146 ----- 0.065 0.095 -----
RESID 348 (L): -4.238 0.063 0.142 0.077 -0.111 -0.571
RESID 349 (T): 1.939 -0.015 -0.707 0.125 0.448 0.234
RESID 350 (R): -1.172 -0.065 1.399 1.399 1.046 -0.153
RESID 351 (I): 2.604 0.066 -0.661 0.470 0.125 0.163
RESID 352 (R): -0.709 -0.114 0.615 -0.271 -0.525 0.058
RESID 353 (L): 0.616 0.016 0.879 -0.237 -0.284 0.450
RESID 354 (A): 1.976 0.075 1.243 0.097 -0.382 -0.053
RESID 355 (T): -3.513 -0.057 0.123 0.174 0.693 -0.122
RESID 356 (E): 0.329 -0.098 -0.131 -0.094 0.406 -0.295
RESID 357 (M): -0.831 0.166 -0.408 -0.956 -0.750 0.127
RESID 358 (M): 1.017 -0.266 -0.779 1.752 0.740 -0.288
RESID 359 (S): 0.432 -0.269 0.831 1.441 -0.046 1.367
RESID 360 (E): 2.830 ----- ----- -0.053 0.074 -0.246
RESID 361 (Q): ----- 0.025 -0.844 0.263 -0.254 -----
RESID 362 (D): 0.244 0.556 0.380 0.533 -0.136 0.118
RESID 363 (G): 1.288 ----- ----- 0.455 ----- -0.192
RESID 364 (Y): ----- 0.194 0.226 0.903 -0.082 0.310
RESID 365 (L): 3.847 -0.119 -0.224 0.663 0.490 0.308
RESID 366 (A): 0.474 -0.187 -0.006 1.079 0.183 0.090
RESID 367 (E): -1.128 0.058 -1.045 -0.168 0.260 -0.308
RESID 368 (S): 0.351 -0.159 -0.222 0.244 0.311 0.112
RESID 369 (I): -0.258 -0.023 -0.043 0.707 0.425 0.864
RESID 370 (N): -1.089 -0.131 2.010 1.193 0.327 0.022
RESID 371 (K): 0.532 -0.214 0.352 0.004 -0.681 0.159
RESID 372 (D): 2.644 -0.350 0.585 1.097 0.731 0.145
RESID 373 (I): 2.772 0.007 0.409 -0.340 -0.566 0.868
RESID 374 (E): 0.795 0.261 0.746 -0.441 -0.392 0.087
RESID 375 (E): 1.928 0.096 -0.208 0.464 -0.406 0.086
RESID 376 (C): -0.615 -0.056 -0.383 0.393 -0.138 0.190
RESID 377 (N): -1.195 -0.099 -0.527 -0.231 0.027 0.523
RESID 378 (A): 0.223 0.060 0.806 0.017 -0.344 0.234
RESID 379 (I): 1.501 0.020 0.053 -1.208 0.035 0.306
RESID 380 (I): 0.498 -0.300 -0.475 -0.208 0.584 0.357
RESID 381 (E): -1.228 0.027 -0.881 -0.746 0.282 0.008
RESID 382 (Q): -0.970 0.003 -1.175 -0.623 0.182 -0.161
RESID 383 (F): -0.874 0.302 -1.481 -3.178 -0.067 0.104
RESID 384 (I): -0.103 -0.326 -0.398 -0.365 -0.089 0.162
RESID 385 (D): 0.411 0.015 -0.055 -0.096 -0.300 -0.366
RESID 386 (Y): -0.662 0.172 0.302 -1.978 -1.040 -0.201
RESID 387 (L): 0.823 -0.414 1.173 0.685 -0.987 -0.093
DATA CS_STAT_INFO N RMS: 2.008 ppm Count: 99 Average Difference: 0.080 +/- 2.017 ppm
DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 110 Average Difference: -0.009 +/- 0.214 ppm
DATA CS_STAT_INFO C RMS: 0.824 ppm Count: 97 Average Difference: 0.098 +/- 0.823 ppm
DATA CS_STAT_INFO CA RMS: 0.830 ppm Count: 107 Average Difference: 0.020 +/- 0.833 ppm
DATA CS_STAT_INFO CB RMS: 0.607 ppm Count: 102 Average Difference: -0.020 +/- 0.610 ppm
DATA CS_STAT_INFO HN RMS: 0.424 ppm Count: 100 Average Difference: -0.160 +/- 0.394 ppm
############################################################################
For conformer 17:
Atom Original Corrected SPARTA Difference
RESID 280 (I): HA 4.190 4.190 3.910 0.280
RESID 280 (I): CA 61.650 61.650 62.974 -1.325
RESID 280 (I): CB 38.520 38.520 36.724 1.796
RESID 281 (T): HA 4.340 4.340 4.007 0.333
RESID 281 (T): CA 62.680 62.680 66.355 -3.675
RESID 281 (T): CB 69.630 69.630 68.485 1.145
RESID 283 (P): HA 4.230 4.230 4.419 -0.189
RESID 283 (P): CA 65.940 65.940 65.656 0.284
RESID 283 (P): CB 30.730 30.730 30.765 -0.035
RESID 284 (I): N 115.670 115.670 119.010 -3.340
RESID 284 (I): HA 3.420 3.420 3.818 -0.398
RESID 284 (I): C 177.820 177.820 178.221 -0.401
RESID 284 (I): CA 65.540 65.540 63.732 1.808
RESID 284 (I): CB 36.810 36.810 36.883 -0.073
RESID 284 (I): H 7.300 7.300 7.212 0.088
RESID 285 (I): N 121.880 121.880 120.967 0.913
RESID 285 (I): HA 3.800 3.800 3.903 -0.103
RESID 285 (I): C 177.690 177.690 179.135 -1.445
RESID 285 (I): CA 62.880 62.880 63.040 -0.160
RESID 285 (I): CB 36.560 36.560 36.413 0.147
RESID 285 (I): H 7.880 7.880 7.863 0.017
RESID 286 (E): N 120.580 120.580 120.385 0.195
RESID 286 (E): HA 4.080 4.080 4.069 0.011
RESID 286 (E): C 180.980 180.980 179.548 1.432
RESID 286 (E): CA 59.630 59.630 59.845 -0.215
RESID 286 (E): CB 29.550 29.550 29.599 -0.049
RESID 286 (E): H 8.450 8.450 8.170 0.280
RESID 287 (L): N 121.340 121.340 119.657 1.683
RESID 287 (L): HA 4.010 4.010 4.075 -0.065
RESID 287 (L): C 178.030 178.030 178.966 -0.936
RESID 287 (L): CA 58.310 58.310 58.128 0.182
RESID 287 (L): CB 42.050 42.050 41.961 0.089
RESID 287 (L): H 8.490 8.490 7.898 0.592
RESID 288 (S): N 117.590 117.590 114.888 2.702
RESID 288 (S): HA 4.190 4.190 4.088 0.102
RESID 288 (S): C 175.660 175.660 176.653 -0.993
RESID 288 (S): CA 61.670 61.670 61.873 -0.203
RESID 288 (S): CB 62.490 62.490 62.622 -0.132
RESID 288 (S): H 8.330 8.330 8.227 0.103
RESID 289 (N): N 119.150 119.150 121.308 -2.158
RESID 289 (N): HA 4.450 4.450 4.572 -0.122
RESID 289 (N): C 178.480 178.480 177.818 0.662
RESID 289 (N): CA 55.870 55.870 55.841 0.029
RESID 289 (N): CB 38.090 38.090 38.209 -0.119
RESID 289 (N): H 8.650 8.650 8.290 0.360
RESID 290 (T): N 117.650 117.650 117.300 0.350
RESID 290 (T): HA 3.830 3.830 3.997 -0.167
RESID 290 (T): C 175.030 175.030 176.015 -0.985
RESID 290 (T): CA 67.790 67.790 66.228 1.562
RESID 290 (T): CB 68.660 68.660 68.274 0.386
RESID 290 (T): H 8.040 8.040 7.970 0.070
RESID 291 (A): N 124.470 124.470 124.348 0.122
RESID 291 (A): HA 3.850 3.850 3.922 -0.072
RESID 291 (A): C 178.470 178.470 179.003 -0.533
RESID 291 (A): CA 55.430 55.430 55.266 0.164
RESID 291 (A): CB 17.820 17.820 18.205 -0.385
RESID 291 (A): H 8.530 8.530 7.932 0.598
RESID 292 (D): N 117.560 117.560 118.979 -1.419
RESID 292 (D): HA 4.360 4.360 4.343 0.017
RESID 292 (D): C 178.420 178.420 178.896 -0.476
RESID 292 (D): CA 57.430 57.430 57.432 -0.002
RESID 292 (D): CB 40.130 40.130 40.325 -0.195
RESID 292 (D): H 8.290 8.290 7.980 0.310
RESID 293 (K): N 119.100 119.100 119.916 -0.816
RESID 293 (K): HA 4.010 4.010 4.184 -0.174
RESID 293 (K): C 180.170 180.170 179.127 1.043
RESID 293 (K): CA 59.020 59.020 59.451 -0.431
RESID 293 (K): CB 32.270 32.270 32.468 -0.198
RESID 293 (K): H 7.690 7.690 7.585 0.104
RESID 294 (I): N 122.510 122.510 119.863 2.647
RESID 294 (I): HA 3.690 3.690 4.058 -0.368
RESID 294 (I): C 178.920 178.920 178.735 0.185
RESID 294 (I): CA 64.400 64.400 64.796 -0.397
RESID 294 (I): CB 38.320 38.320 37.932 0.388
RESID 294 (I): H 8.220 8.220 7.738 0.482
RESID 295 (A): N 123.270 123.270 122.201 1.069
RESID 295 (A): HA 3.850 3.850 4.068 -0.218
RESID 295 (A): C 179.390 179.390 179.005 0.385
RESID 295 (A): CA 55.370 55.370 54.864 0.506
RESID 295 (A): CB 17.880 17.880 18.344 -0.464
RESID 295 (A): H 8.580 8.580 7.853 0.727
RESID 296 (E): N 115.530 115.530 116.468 -0.938
RESID 296 (E): HA 4.160 4.160 4.180 -0.020
RESID 296 (E): C 176.560 176.560 177.615 -1.055
RESID 296 (E): CA 56.400 56.400 56.361 0.039
RESID 296 (E): CB 29.830 29.830 29.643 0.187
RESID 296 (E): H 7.680 7.680 7.789 -0.109
RESID 297 (G): N 105.910 105.910 108.009 -2.099
RESID 297 (G): C 174.160 174.160 174.344 -0.184
RESID 297 (G): CA 45.040 45.040 44.639 0.401
RESID 297 (G): H 7.820 7.820 7.975 -0.155
RESID 298 (N): N 120.260 120.260 121.269 -1.009
RESID 298 (N): HA 4.960 4.960 5.002 -0.042
RESID 298 (N): C 174.560 174.560 175.898 -1.338
RESID 298 (N): CA 51.800 51.800 51.867 -0.067
RESID 298 (N): CB 36.750 36.750 37.695 -0.945
RESID 298 (N): H 8.070 8.070 8.046 0.024
RESID 299 (L): N 119.750 119.750 122.575 -2.825
RESID 299 (L): HA 3.950 3.950 4.031 -0.081
RESID 299 (L): C 176.390 176.390 177.936 -1.546
RESID 299 (L): CA 56.250 56.250 57.654 -1.404
RESID 299 (L): CB 41.260 41.260 41.635 -0.375
RESID 299 (L): H 7.850 7.850 7.541 0.309
RESID 300 (E): N 114.210 114.210 117.459 -3.249
RESID 300 (E): HA 4.230 4.230 4.195 0.035
RESID 300 (E): C 176.050 176.050 176.178 -0.128
RESID 300 (E): CA 55.640 55.640 56.391 -0.751
RESID 300 (E): CB 29.410 29.410 29.139 0.272
RESID 300 (E): H 7.840 7.840 8.410 -0.570
RESID 301 (A): N 124.010 124.010 124.300 -0.290
RESID 301 (A): HA 3.880 3.880 4.155 -0.275
RESID 301 (A): C 175.390 175.390 176.901 -1.511
RESID 301 (A): CA 52.890 52.890 52.739 0.151
RESID 301 (A): CB 18.570 18.570 19.102 -0.531
RESID 301 (A): H 6.770 6.770 7.327 -0.557
RESID 302 (E): N 120.120 120.120 123.232 -3.112
RESID 302 (E): HA 4.080 4.080 4.247 -0.167
RESID 302 (E): C 176.510 176.510 176.238 0.272
RESID 302 (E): CA 55.150 55.150 56.197 -1.047
RESID 302 (E): CB 30.160 30.160 30.713 -0.553
RESID 302 (E): H 7.880 7.880 8.350 -0.470
RESID 303 (V): N 129.020 129.020 124.937 4.083
RESID 303 (V): HA 4.230 4.230 4.184 0.046
RESID 303 (V): CA 60.440 60.440 60.774 -0.334
RESID 303 (V): CB 31.760 31.760 31.936 -0.175
RESID 303 (V): H 8.890 8.890 7.995 0.895
RESID 304 (P): HA 4.400 4.400 4.488 -0.088
RESID 304 (P): CA 62.790 62.790 61.955 0.835
RESID 304 (P): CB 32.120 32.120 32.626 -0.506
RESID 305 (H): N 103.640 103.640 111.298 -7.658
RESID 305 (H): HA 4.210 4.210 4.197 0.013
RESID 305 (H): C 175.590 175.590 176.567 -0.977
RESID 305 (H): CA 57.950 57.950 57.727 0.223
RESID 305 (H): CB 27.910 27.910 27.294 0.616
RESID 305 (H): H 7.780 7.780 8.392 -0.612
RESID 306 (Q): N 114.840 114.840 118.512 -3.672
RESID 306 (Q): HA 3.990 3.990 3.978 0.012
RESID 306 (Q): C 176.290 176.290 176.942 -0.652
RESID 306 (Q): CA 58.680 58.680 59.156 -0.476
RESID 306 (Q): CB 30.630 30.630 28.777 1.853
RESID 306 (Q): H 8.010 8.010 8.751 -0.741
RESID 307 (N): N 113.230 113.230 112.816 0.414
RESID 307 (N): HA 4.640 4.640 4.603 0.037
RESID 307 (N): C 175.610 175.610 175.769 -0.159
RESID 307 (N): CA 52.800 52.800 53.225 -0.425
RESID 307 (N): CB 37.630 37.630 37.827 -0.197
RESID 307 (N): H 8.360 8.360 8.329 0.031
RESID 308 (R): N 119.580 119.580 121.984 -2.404
RESID 308 (R): HA 4.140 4.140 4.328 -0.188
RESID 308 (R): CA 56.950 56.950 56.617 0.333
RESID 308 (R): CB 33.030 33.030 30.812 2.218
RESID 308 (R): H 7.160 7.160 7.479 -0.319
RESID 309 (A): HA 4.530 4.530 4.288 0.242
RESID 309 (A): C 176.610 176.610 176.688 -0.078
RESID 309 (A): CA 51.650 51.650 52.615 -0.965
RESID 309 (A): CB 18.830 18.830 19.137 -0.307
RESID 310 (D): N 117.680 117.680 118.875 -1.195
RESID 310 (D): HA 4.660 4.660 4.646 0.014
RESID 310 (D): C 176.740 176.740 177.110 -0.370
RESID 310 (D): CA 52.240 52.240 52.952 -0.712
RESID 310 (D): CB 41.580 41.580 40.614 0.966
RESID 310 (D): H 7.460 7.460 7.702 -0.242
RESID 311 (E): N 118.110 118.110 117.378 0.732
RESID 311 (E): HA 3.870 3.870 4.054 -0.184
RESID 311 (E): C 177.440 177.440 178.462 -1.022
RESID 311 (E): CA 60.460 60.460 59.839 0.621
RESID 311 (E): CB 27.660 27.660 29.385 -1.725
RESID 311 (E): H 9.910 9.910 8.643 1.267
RESID 312 (I): N 118.790 118.790 119.395 -0.605
RESID 312 (I): HA 3.570 3.570 3.857 -0.287
RESID 312 (I): C 177.460 177.460 178.148 -0.688
RESID 312 (I): CA 63.170 63.170 62.799 0.371
RESID 312 (I): CB 35.770 35.770 36.602 -0.832
RESID 312 (I): H 7.420 7.420 7.608 -0.188
RESID 313 (G): N 108.320 108.320 109.253 -0.933
RESID 313 (G): C 176.200 176.200 176.156 0.044
RESID 313 (G): CA 47.090 47.090 47.369 -0.279
RESID 313 (G): H 7.510 7.510 7.875 -0.365
RESID 314 (I): N 121.890 121.890 122.561 -0.671
RESID 314 (I): HA 3.630 3.630 3.690 -0.060
RESID 314 (I): C 179.070 179.070 177.588 1.482
RESID 314 (I): CA 64.750 64.750 65.119 -0.369
RESID 314 (I): CB 37.610 37.610 37.983 -0.373
RESID 314 (I): H 7.390 7.390 7.645 -0.255
RESID 315 (L): N 121.370 121.370 121.552 -0.182
RESID 315 (L): HA 4.120 4.120 4.080 0.040
RESID 315 (L): C 178.560 178.560 178.244 0.316
RESID 315 (L): CA 57.620 57.620 57.766 -0.146
RESID 315 (L): CB 41.490 41.490 41.536 -0.046
RESID 315 (L): H 7.770 7.770 7.825 -0.055
RESID 316 (A): N 123.480 123.480 121.623 1.857
RESID 316 (A): HA 3.840 3.840 3.931 -0.091
RESID 316 (A): C 179.700 179.700 179.500 0.200
RESID 316 (A): CA 56.180 56.180 55.516 0.664
RESID 316 (A): CB 19.870 19.870 18.378 1.492
RESID 316 (A): H 9.020 9.020 8.073 0.947
RESID 317 (K): N 116.890 116.890 118.448 -1.558
RESID 317 (K): HA 3.900 3.900 3.921 -0.021
RESID 317 (K): C 179.730 179.730 179.247 0.483
RESID 317 (K): CA 60.430 60.430 59.756 0.674
RESID 317 (K): H 8.320 8.320 7.990 0.330
RESID 318 (S): N 119.130 119.130 115.788 3.342
RESID 318 (S): HA 4.340 4.340 4.199 0.141
RESID 318 (S): C 177.430 177.430 176.659 0.771
RESID 318 (S): CA 62.630 62.630 61.949 0.681
RESID 318 (S): CB 63.050 63.050 62.928 0.122
RESID 318 (S): H 8.060 8.060 8.089 -0.029
RESID 319 (I): N 124.020 124.020 123.180 0.840
RESID 319 (I): HA 3.640 3.640 3.710 -0.070
RESID 319 (I): C 177.190 177.190 177.814 -0.624
RESID 319 (I): CA 65.020 65.020 65.148 -0.128
RESID 319 (I): CB 36.790 36.790 37.617 -0.827
RESID 319 (I): H 8.250 8.250 7.781 0.469
RESID 320 (E): N 123.090 123.090 120.766 2.324
RESID 320 (E): HA 4.600 4.600 3.967 0.633
RESID 320 (E): C 178.190 178.190 178.631 -0.441
RESID 320 (E): CA 58.430 58.430 59.422 -0.992
RESID 320 (E): CB 27.700 27.700 29.204 -1.504
RESID 320 (E): H 8.390 8.390 8.090 0.300
RESID 321 (R): N 119.760 119.760 119.251 0.509
RESID 321 (R): HA 3.930 3.930 4.051 -0.121
RESID 321 (R): C 179.950 179.950 179.034 0.916
RESID 321 (R): CA 60.440 60.440 59.403 1.038
RESID 321 (R): CB 29.770 29.770 30.151 -0.381
RESID 321 (R): H 8.000 8.000 7.789 0.211
RESID 322 (L): N 121.360 121.360 119.245 2.115
RESID 322 (L): HA 4.020 4.020 4.028 -0.008
RESID 322 (L): C 178.040 178.040 178.723 -0.683
RESID 322 (L): CA 58.550 58.550 57.969 0.581
RESID 322 (L): CB 41.650 41.650 41.505 0.145
RESID 322 (L): H 7.870 7.870 7.856 0.014
RESID 323 (R): N 121.390 121.390 119.550 1.840
RESID 323 (R): HA 3.690 3.690 3.935 -0.245
RESID 323 (R): C 178.120 178.120 178.453 -0.333
RESID 323 (R): CA 60.630 60.630 59.786 0.844
RESID 323 (R): CB 30.230 30.230 29.994 0.235
RESID 323 (R): H 8.730 8.730 7.924 0.806
RESID 324 (R): N 116.720 116.720 118.886 -2.166
RESID 324 (R): HA 3.840 3.840 3.991 -0.151
RESID 324 (R): C 179.060 179.060 178.719 0.341
RESID 324 (R): CA 59.930 59.930 59.819 0.111
RESID 324 (R): CB 29.830 29.830 30.026 -0.195
RESID 324 (R): H 8.550 8.550 8.081 0.469
RESID 325 (S): N 117.600 117.600 116.240 1.360
RESID 325 (S): HA 4.120 4.120 4.196 -0.076
RESID 325 (S): C 176.050 176.050 176.579 -0.529
RESID 325 (S): CA 62.630 62.630 62.672 -0.042
RESID 325 (S): CB 62.950 62.950 63.100 -0.150
RESID 325 (S): H 8.170 8.170 7.846 0.324
RESID 326 (L): N 123.730 123.730 122.201 1.529
RESID 326 (L): HA 3.990 3.990 3.978 0.012
RESID 326 (L): C 177.380 177.380 178.481 -1.101
RESID 326 (L): CA 58.580 58.580 58.048 0.532
RESID 326 (L): CB 42.190 42.190 41.665 0.525
RESID 326 (L): H 8.190 8.190 7.808 0.382
RESID 327 (K): N 119.170 119.170 119.110 0.060
RESID 327 (K): HA 3.860 3.860 3.866 -0.006
RESID 327 (K): C 179.050 179.050 178.796 0.254
RESID 327 (K): CA 59.700 59.700 59.670 0.030
RESID 327 (K): CB 32.020 32.020 32.155 -0.135
RESID 327 (K): H 8.580 8.580 7.982 0.598
RESID 328 (Q): N 118.180 118.180 119.486 -1.306
RESID 328 (Q): HA 4.080 4.080 4.070 0.010
RESID 328 (Q): C 177.960 177.960 178.541 -0.581
RESID 328 (Q): CA 58.690 58.690 59.069 -0.379
RESID 328 (Q): CB 28.450 28.450 28.710 -0.260
RESID 328 (Q): H 8.080 8.080 8.014 0.066
RESID 329 (L): N 118.740 118.740 119.559 -0.819
RESID 329 (L): HA 4.150 4.150 4.086 0.064
RESID 329 (L): C 179.580 179.580 179.075 0.505
RESID 329 (L): CA 58.080 58.080 57.539 0.541
RESID 329 (L): CB 42.620 42.620 41.777 0.843
RESID 329 (L): H 7.680 7.680 8.025 -0.345
RESID 330 (A): N 123.330 123.330 122.287 1.043
RESID 330 (A): HA 4.050 4.050 3.911 0.139
RESID 330 (A): C 180.530 180.530 179.395 1.135
RESID 330 (A): CA 55.630 55.630 55.496 0.134
RESID 330 (A): CB 18.320 18.320 17.980 0.340
RESID 330 (A): H 8.390 8.390 8.108 0.282
RESID 331 (D): N 121.350 121.350 119.193 2.157
RESID 331 (D): HA 4.420 4.420 4.353 0.067
RESID 331 (D): C 179.100 179.100 178.551 0.549
RESID 331 (D): CA 57.430 57.430 57.312 0.118
RESID 331 (D): CB 39.630 39.630 40.176 -0.546
RESID 331 (D): H 8.820 8.820 8.034 0.786
RESID 332 (D): N 121.570 121.570 120.073 1.497
RESID 332 (D): HA 4.490 4.490 4.360 0.130
RESID 332 (D): C 179.080 179.080 178.579 0.501
RESID 332 (D): CA 57.380 57.380 57.248 0.132
RESID 332 (D): CB 40.440 40.440 40.472 -0.032
RESID 332 (D): H 8.420 8.420 8.107 0.313
RESID 333 (R): N 120.250 120.250 120.234 0.016
RESID 333 (R): HA 3.940 3.940 3.975 -0.035
RESID 333 (R): C 177.770 177.770 178.577 -0.807
RESID 333 (R): CA 58.790 58.790 59.645 -0.855
RESID 333 (R): CB 30.300 30.300 30.445 -0.145
RESID 333 (R): H 7.900 7.900 7.973 -0.073
RESID 334 (T): N 115.160 115.160 113.707 1.453
RESID 334 (T): HA 3.960 3.960 4.049 -0.089
RESID 334 (T): C 176.690 176.690 176.822 -0.132
RESID 334 (T): CA 66.430 66.430 66.068 0.362
RESID 334 (T): CB 68.720 68.720 68.623 0.097
RESID 334 (T): H 7.940 7.940 7.652 0.288
RESID 335 (L): N 123.040 123.040 122.237 0.803
RESID 335 (L): HA 4.070 4.070 3.959 0.111
RESID 335 (L): C 180.040 180.040 179.033 1.007
RESID 335 (L): CA 57.690 57.690 57.558 0.132
RESID 335 (L): CB 41.810 41.810 41.516 0.294
RESID 335 (L): H 7.860 7.860 7.822 0.038
RESID 336 (L): N 121.600 121.600 120.390 1.210
RESID 336 (L): HA 4.020 4.020 3.895 0.125
RESID 336 (L): C 179.360 179.360 178.399 0.961
RESID 336 (L): CA 57.900 57.900 58.206 -0.306
RESID 336 (L): CB 41.970 41.970 41.803 0.167
RESID 336 (L): H 8.180 8.180 8.152 0.028
RESID 337 (M): N 116.900 116.900 118.697 -1.797
RESID 337 (M): HA 4.110 4.110 3.861 0.249
RESID 337 (M): C 179.750 179.750 177.955 1.795
RESID 337 (M): CA 57.850 57.850 59.153 -1.303
RESID 337 (M): CB 32.200 32.200 32.454 -0.254
RESID 337 (M): H 8.160 8.160 7.566 0.594
RESID 338 (A): N 122.990 122.990 120.461 2.529
RESID 338 (A): HA 4.110 4.110 4.014 0.096
RESID 338 (A): C 180.420 180.420 179.514 0.906
RESID 338 (A): CA 55.270 55.270 55.300 -0.030
RESID 338 (A): CB 17.960 17.960 18.016 -0.056
RESID 338 (A): H 8.090 8.090 7.821 0.269
RESID 339 (G): N 106.980 106.980 107.045 -0.065
RESID 339 (G): C 175.240 175.240 176.294 -1.054
RESID 339 (G): CA 47.190 47.190 47.288 -0.098
RESID 339 (G): H 8.070 8.070 7.988 0.082
RESID 340 (V): N 120.660 120.660 121.843 -1.183
RESID 340 (V): HA 3.780 3.780 3.645 0.135
RESID 340 (V): C 176.960 176.960 178.120 -1.160
RESID 340 (V): CA 65.620 65.620 66.035 -0.415
RESID 340 (V): CB 31.690 31.690 30.940 0.750
RESID 340 (V): H 8.100 8.100 7.725 0.375
RESID 341 (S): N 112.150 112.150 115.472 -3.322
RESID 341 (S): HA 4.000 4.000 4.050 -0.050
RESID 341 (S): C 175.860 175.860 176.688 -0.828
RESID 341 (S): CA 61.240 61.240 62.106 -0.866
RESID 341 (S): CB 63.260 63.260 62.974 0.286
RESID 341 (S): H 7.810 7.810 7.810 -0.000
RESID 342 (H): N 118.910 118.910 121.151 -2.241
RESID 342 (H): HA 4.440 4.440 4.239 0.201
RESID 342 (H): C 177.780 177.780 178.007 -0.227
RESID 342 (H): CA 59.160 59.160 59.910 -0.750
RESID 342 (H): CB 30.400 30.400 30.145 0.254
RESID 342 (H): H 7.830 7.830 7.951 -0.121
RESID 343 (D): N 120.590 120.590 120.164 0.426
RESID 343 (D): HA 4.440 4.440 4.361 0.079
RESID 343 (D): C 178.470 178.470 178.937 -0.467
RESID 343 (D): CA 57.500 57.500 57.377 0.123
RESID 343 (D): CB 39.880 39.880 40.399 -0.519
RESID 343 (D): H 8.580 8.580 8.016 0.564
RESID 344 (L): N 117.900 117.900 119.563 -1.663
RESID 344 (L): HA 4.190 4.190 3.973 0.217
RESID 344 (L): C 177.010 177.010 178.338 -1.328
RESID 344 (L): CA 56.810 56.810 57.387 -0.577
RESID 344 (L): CB 43.300 43.300 41.503 1.797
RESID 344 (L): H 8.300 8.300 7.887 0.413
RESID 345 (R): N 114.380 114.380 118.561 -4.181
RESID 345 (R): HA 3.930 3.930 3.882 0.048
RESID 345 (R): C 178.840 178.840 178.154 0.686
RESID 345 (R): CA 59.420 59.420 59.823 -0.403
RESID 345 (R): CB 30.210 30.210 29.866 0.343
RESID 345 (R): H 7.280 7.280 7.773 -0.493
RESID 346 (T): N 115.370 115.370 115.049 0.321
RESID 346 (T): HA 4.060 4.060 4.186 -0.126
RESID 346 (T): CA 68.800 68.800 67.955 0.845
RESID 346 (T): CB 66.590 66.590 66.294 0.296
RESID 346 (T): H 7.540 7.540 7.577 -0.037
RESID 347 (P): HA 4.090 4.090 4.283 -0.193
RESID 347 (P): CA 65.860 65.860 65.670 0.190
RESID 347 (P): CB 31.380 31.380 31.273 0.107
RESID 348 (L): N 114.830 114.830 119.056 -4.226
RESID 348 (L): HA 3.950 3.950 3.899 0.051
RESID 348 (L): C 179.120 179.120 179.212 -0.092
RESID 348 (L): CA 58.450 58.450 58.197 0.253
RESID 348 (L): CB 41.320 41.320 41.719 -0.399
RESID 348 (L): H 6.970 6.970 7.696 -0.726
RESID 349 (T): N 116.230 116.230 114.860 1.370
RESID 349 (T): HA 3.880 3.880 3.920 -0.040
RESID 349 (T): C 176.100 176.100 176.705 -0.605
RESID 349 (T): CA 66.760 66.760 67.052 -0.292
RESID 349 (T): CB 68.770 68.770 68.345 0.425
RESID 349 (T): H 8.090 8.090 7.870 0.220
RESID 350 (R): N 121.190 121.190 121.695 -0.505
RESID 350 (R): HA 3.970 3.970 4.014 -0.044
RESID 350 (R): C 180.130 180.130 178.703 1.427
RESID 350 (R): CA 61.030 61.030 59.749 1.281
RESID 350 (R): CB 31.080 31.080 30.044 1.036
RESID 350 (R): H 7.570 7.570 7.607 -0.037
RESID 351 (I): N 122.150 122.150 119.910 2.240
RESID 351 (I): HA 3.700 3.700 3.629 0.071
RESID 351 (I): C 177.070 177.070 177.660 -0.590
RESID 351 (I): CA 65.560 65.560 65.185 0.375
RESID 351 (I): CB 37.650 37.650 37.520 0.130
RESID 351 (I): H 8.060 8.060 7.873 0.187
RESID 352 (R): N 120.120 120.120 120.685 -0.565
RESID 352 (R): HA 3.930 3.930 4.034 -0.104
RESID 352 (R): C 179.580 179.580 178.916 0.664
RESID 352 (R): CA 59.340 59.340 59.534 -0.194
RESID 352 (R): CB 29.690 29.690 30.255 -0.565
RESID 352 (R): H 7.700 7.700 7.631 0.069
RESID 353 (L): N 119.970 119.970 118.593 1.377
RESID 353 (L): HA 4.000 4.000 4.036 -0.036
RESID 353 (L): C 179.600 179.600 178.921 0.679
RESID 353 (L): CA 57.910 57.910 57.853 0.057
RESID 353 (L): CB 41.430 41.430 41.961 -0.531
RESID 353 (L): H 8.260 8.260 7.856 0.404
RESID 354 (A): N 122.390 122.390 120.748 1.642
RESID 354 (A): HA 4.070 4.070 4.041 0.029
RESID 354 (A): C 180.620 180.620 179.216 1.404
RESID 354 (A): CA 55.270 55.270 54.941 0.329
RESID 354 (A): CB 18.030 18.030 18.547 -0.517
RESID 354 (A): H 7.850 7.850 7.811 0.039
RESID 355 (T): N 107.540 107.540 110.770 -3.230
RESID 355 (T): HA 3.990 3.990 4.022 -0.032
RESID 355 (T): C 177.250 177.250 176.179 1.071
RESID 355 (T): CA 64.970 64.970 65.294 -0.324
RESID 355 (T): CB 69.020 69.020 68.420 0.600
RESID 355 (T): H 7.930 7.930 7.908 0.022
RESID 356 (E): N 120.380 120.380 118.611 1.769
RESID 356 (E): HA 4.090 4.090 4.214 -0.124
RESID 356 (E): C 177.280 177.280 177.457 -0.177
RESID 356 (E): CA 58.020 58.020 57.709 0.311
RESID 356 (E): CB 29.490 29.490 29.758 -0.268
RESID 356 (E): H 7.380 7.380 7.575 -0.195
RESID 357 (M): N 115.510 115.510 116.825 -1.315
RESID 357 (M): HA 4.480 4.480 4.297 0.183
RESID 357 (M): C 176.140 176.140 176.960 -0.820
RESID 357 (M): CA 54.810 54.810 56.074 -1.264
RESID 357 (M): CB 32.660 32.660 33.461 -0.801
RESID 357 (M): H 7.480 7.480 7.421 0.059
RESID 358 (M): N 119.530 119.530 117.575 1.955
RESID 358 (M): HA 4.020 4.020 4.314 -0.294
RESID 358 (M): C 175.670 175.670 176.183 -0.513
RESID 358 (M): CA 57.430 57.430 55.837 1.593
RESID 358 (M): CB 33.860 33.860 33.295 0.565
RESID 358 (M): H 7.010 7.010 7.451 -0.441
RESID 359 (S): N 119.110 119.110 117.827 1.283
RESID 359 (S): HA 4.300 4.300 4.547 -0.247
RESID 359 (S): C 176.160 176.160 175.574 0.586
RESID 359 (S): CA 59.170 59.170 57.602 1.569
RESID 359 (S): CB 64.540 64.540 64.594 -0.054
RESID 359 (S): H 9.630 9.630 8.231 1.399
RESID 360 (E): N 124.090 124.090 121.149 2.941
RESID 360 (E): CA 58.880 58.880 59.022 -0.142
RESID 360 (E): CB 29.560 29.560 29.274 0.286
RESID 360 (E): H 8.810 8.810 8.976 -0.166
RESID 361 (Q): HA 4.220 4.220 4.187 0.033
RESID 361 (Q): C 176.370 176.370 177.053 -0.683
RESID 361 (Q): CA 58.440 58.440 57.991 0.449
RESID 361 (Q): CB 28.290 28.290 28.684 -0.394
RESID 362 (D): N 118.700 118.700 118.227 0.473
RESID 362 (D): HA 5.070 5.070 4.564 0.506
RESID 362 (D): C 176.740 176.740 176.424 0.316
RESID 362 (D): CA 53.710 53.710 53.065 0.645
RESID 362 (D): CB 40.980 40.980 40.731 0.249
RESID 362 (D): H 7.640 7.640 7.525 0.115
RESID 363 (G): N 110.410 110.410 109.118 1.292
RESID 363 (G): CA 47.890 47.890 47.428 0.462
RESID 363 (G): H 7.940 7.940 8.162 -0.222
RESID 364 (Y): HA 4.430 4.430 4.230 0.200
RESID 364 (Y): C 177.600 177.600 177.684 -0.084
RESID 364 (Y): CA 59.970 59.970 59.773 0.197
RESID 364 (Y): CB 37.100 37.100 37.260 -0.160
RESID 364 (Y): H 8.470 8.470 8.280 0.190
RESID 365 (L): N 124.000 124.000 119.846 4.154
RESID 365 (L): HA 3.920 3.920 3.946 -0.026
RESID 365 (L): C 178.180 178.180 178.649 -0.469
RESID 365 (L): CA 57.050 57.050 56.579 0.471
RESID 365 (L): CB 41.930 41.930 40.999 0.931
RESID 365 (L): H 7.080 7.080 7.085 -0.005
RESID 366 (A): N 123.150 123.150 122.536 0.614
RESID 366 (A): HA 3.790 3.790 3.979 -0.189
RESID 366 (A): C 179.610 179.610 179.635 -0.025
RESID 366 (A): CA 55.910 55.910 54.818 1.093
RESID 366 (A): CB 18.450 18.450 18.319 0.131
RESID 366 (A): H 7.880 7.880 7.614 0.266
RESID 367 (E): N 116.750 116.750 117.959 -1.209
RESID 367 (E): HA 4.010 4.010 3.957 0.053
RESID 367 (E): C 177.910 177.910 179.047 -1.137
RESID 367 (E): CA 59.420 59.420 59.576 -0.156
RESID 367 (E): CB 29.620 29.620 29.365 0.255
RESID 367 (E): H 8.100 8.100 8.544 -0.444
RESID 368 (S): N 115.480 115.480 114.533 0.947
RESID 368 (S): HA 4.060 4.060 4.218 -0.158
RESID 368 (S): C 176.360 176.360 176.293 0.067
RESID 368 (S): CA 61.610 61.610 61.857 -0.247
RESID 368 (S): CB 63.080 63.080 62.855 0.225
RESID 368 (S): H 7.520 7.520 7.485 0.035
RESID 369 (I): N 121.710 121.710 121.983 -0.273
RESID 369 (I): HA 4.000 4.000 3.930 0.070
RESID 369 (I): C 178.000 178.000 177.867 0.133
RESID 369 (I): CA 65.470 65.470 64.933 0.537
RESID 369 (I): CB 38.030 38.030 37.498 0.532
RESID 369 (I): H 8.400 8.400 7.503 0.897
RESID 370 (N): N 117.810 117.810 118.946 -1.136
RESID 370 (N): HA 4.290 4.290 4.402 -0.112
RESID 370 (N): C 179.730 179.730 177.738 1.992
RESID 370 (N): CA 57.340 57.340 56.585 0.755
RESID 370 (N): CB 38.280 38.280 38.198 0.082
RESID 370 (N): H 8.270 8.270 8.192 0.078
RESID 371 (K): N 121.220 121.220 120.307 0.913
RESID 371 (K): HA 4.090 4.090 4.008 0.082
RESID 371 (K): C 179.250 179.250 178.725 0.525
RESID 371 (K): CA 59.650 59.650 59.889 -0.239
RESID 371 (K): CB 31.730 31.730 32.370 -0.640
RESID 371 (K): H 7.960 7.960 7.897 0.063
RESID 372 (D): N 122.870 122.870 119.808 3.062
RESID 372 (D): HA 4.060 4.060 4.428 -0.368
RESID 372 (D): C 179.300 179.300 178.854 0.446
RESID 372 (D): CA 58.400 58.400 57.308 1.092
RESID 372 (D): CB 41.130 41.130 40.667 0.463
RESID 372 (D): H 7.920 7.920 7.789 0.131
RESID 373 (I): N 123.090 123.090 116.158 6.932
RESID 373 (I): HA 3.620 3.620 3.803 -0.183
RESID 373 (I): C 178.330 178.330 177.658 0.672
RESID 373 (I): CA 65.080 65.080 64.576 0.504
RESID 373 (I): CB 37.260 37.260 37.436 -0.176
RESID 373 (I): H 8.720 8.720 7.711 1.009
RESID 374 (E): N 120.550 120.550 121.183 -0.633
RESID 374 (E): HA 4.120 4.120 3.883 0.237
RESID 374 (E): C 179.740 179.740 178.582 1.158
RESID 374 (E): CA 59.570 59.570 60.012 -0.442
RESID 374 (E): CB 28.910 28.910 29.362 -0.452
RESID 374 (E): H 8.100 8.100 8.083 0.017
RESID 375 (E): N 122.040 122.040 119.663 2.377
RESID 375 (E): HA 4.140 4.140 4.045 0.095
RESID 375 (E): C 178.810 178.810 178.924 -0.114
RESID 375 (E): CA 59.830 59.830 59.337 0.493
RESID 375 (E): CB 29.220 29.220 29.605 -0.385
RESID 375 (E): H 8.060 8.060 7.756 0.304
RESID 376 (C): N 117.330 117.330 117.661 -0.331
RESID 376 (C): HA 3.960 3.960 4.046 -0.086
RESID 376 (C): C 176.540 176.540 176.973 -0.433
RESID 376 (C): CA 64.510 64.510 64.428 0.082
RESID 376 (C): CB 27.270 27.270 27.343 -0.073
RESID 376 (C): H 8.130 8.130 7.900 0.230
RESID 377 (N): N 117.140 117.140 118.168 -1.028
RESID 377 (N): HA 4.290 4.290 4.404 -0.114
RESID 377 (N): C 176.980 176.980 177.581 -0.601
RESID 377 (N): CA 56.460 56.460 56.254 0.206
RESID 377 (N): CB 38.440 38.440 38.067 0.373
RESID 377 (N): H 8.430 8.430 7.986 0.444
RESID 378 (A): N 123.350 123.350 123.463 -0.113
RESID 378 (A): HA 4.130 4.130 4.085 0.045
RESID 378 (A): C 180.510 180.510 179.551 0.959
RESID 378 (A): CA 55.120 55.120 54.987 0.133
RESID 378 (A): CB 17.960 17.960 18.610 -0.650
RESID 378 (A): H 8.130 8.130 7.761 0.369
RESID 379 (I): N 120.880 120.880 119.131 1.749
RESID 379 (I): HA 3.680 3.680 3.599 0.081
RESID 379 (I): C 178.260 178.260 178.157 0.103
RESID 379 (I): CA 64.860 64.860 65.937 -1.077
RESID 379 (I): CB 38.080 38.080 37.991 0.089
RESID 379 (I): H 8.010 8.010 7.562 0.448
RESID 380 (I): N 119.970 119.970 120.085 -0.115
RESID 380 (I): HA 3.430 3.430 3.796 -0.366
RESID 380 (I): C 177.660 177.660 178.151 -0.491
RESID 380 (I): CA 65.490 65.490 65.880 -0.391
RESID 380 (I): CB 38.060 38.060 37.697 0.363
RESID 380 (I): H 8.060 8.060 7.753 0.307
RESID 381 (E): N 118.640 118.640 120.198 -1.558
RESID 381 (E): HA 3.970 3.970 3.870 0.100
RESID 381 (E): C 178.440 178.440 178.701 -0.261
RESID 381 (E): CA 59.260 59.260 59.784 -0.524
RESID 381 (E): CB 29.570 29.570 29.530 0.040
RESID 381 (E): H 8.140 8.140 8.027 0.113
RESID 382 (Q): N 117.770 117.770 119.080 -1.310
RESID 382 (Q): HA 4.040 4.040 4.013 0.027
RESID 382 (Q): C 177.550 177.550 178.551 -1.001
RESID 382 (Q): CA 58.170 58.170 58.987 -0.817
RESID 382 (Q): CB 28.770 28.770 28.496 0.274
RESID 382 (Q): H 7.710 7.710 7.743 -0.033
RESID 383 (F): N 118.750 118.750 118.602 0.148
RESID 383 (F): HA 4.490 4.490 4.192 0.298
RESID 383 (F): C 176.570 176.570 178.179 -1.609
RESID 383 (F): CA 59.360 59.360 62.342 -2.982
RESID 383 (F): CB 38.760 38.760 38.775 -0.015
RESID 383 (F): H 7.880 7.880 7.696 0.184
RESID 384 (I): N 118.200 118.200 120.724 -2.524
RESID 384 (I): HA 3.720 3.720 3.729 -0.009
RESID 384 (I): C 177.450 177.450 178.248 -0.798
RESID 384 (I): CA 64.280 64.280 65.185 -0.905
RESID 384 (I): CB 37.870 37.870 37.835 0.035
RESID 384 (I): H 7.950 7.950 7.905 0.045
RESID 385 (D): N 119.750 119.750 119.779 -0.029
RESID 385 (D): HA 4.440 4.440 4.420 0.020
RESID 385 (D): C 177.620 177.620 178.216 -0.596
RESID 385 (D): CA 56.500 56.500 57.370 -0.870
RESID 385 (D): CB 40.860 40.860 40.554 0.306
RESID 385 (D): H 7.840 7.840 7.864 -0.024
RESID 386 (Y): N 118.370 118.370 118.780 -0.410
RESID 386 (Y): HA 4.430 4.430 4.260 0.170
RESID 386 (Y): C 176.320 176.320 176.794 -0.474
RESID 386 (Y): CA 58.940 58.940 60.965 -2.025
RESID 386 (Y): CB 38.440 38.440 38.982 -0.542
RESID 386 (Y): H 7.760 7.760 7.854 -0.094
RESID 387 (L): N 119.730 119.730 119.147 0.583
RESID 387 (L): HA 4.230 4.230 4.398 -0.168
RESID 387 (L): C 175.900 175.900 177.709 -1.809
RESID 387 (L): CA 55.090 55.090 56.559 -1.469
RESID 387 (L): CB 42.670 42.670 42.925 -0.255
RESID 387 (L): H 7.660 7.660 7.794 -0.134
N HA C CA CB H
RESID 281 (T): ----- 0.333 ----- -3.675 1.145 -----
RESID 283 (P): ----- -0.189 ----- 0.284 -0.035 -----
RESID 284 (I): -3.340 -0.398 -0.401 1.808 -0.073 0.088
RESID 285 (I): 0.913 -0.103 -1.445 -0.160 0.147 0.017
RESID 286 (E): 0.195 0.011 1.432 -0.215 -0.049 0.280
RESID 287 (L): 1.683 -0.065 -0.936 0.182 0.089 0.592
RESID 288 (S): 2.702 0.102 -0.993 -0.203 -0.132 0.103
RESID 289 (N): -2.158 -0.122 0.662 0.029 -0.119 0.360
RESID 290 (T): 0.350 -0.167 -0.985 1.562 0.386 0.070
RESID 291 (A): 0.122 -0.072 -0.533 0.164 -0.385 0.598
RESID 292 (D): -1.419 0.017 -0.476 -0.002 -0.195 0.310
RESID 293 (K): -0.816 -0.174 1.043 -0.431 -0.198 0.104
RESID 294 (I): 2.647 -0.368 0.185 -0.397 0.388 0.482
RESID 295 (A): 1.069 -0.218 0.385 0.506 -0.464 0.727
RESID 296 (E): -0.938 -0.020 -1.055 0.039 0.187 -0.109
RESID 297 (G): -2.099 ----- -0.184 0.401 ----- -0.155
RESID 298 (N): -1.009 -0.042 -1.338 -0.067 -0.945 0.024
RESID 299 (L): -2.825 -0.081 -1.546 -1.404 -0.375 0.309
RESID 300 (E): -3.249 0.035 -0.128 -0.751 0.272 -0.570
RESID 301 (A): -0.290 -0.275 -1.511 0.151 -0.531 -0.557
RESID 302 (E): -3.112 -0.167 0.272 -1.047 -0.553 -0.470
RESID 303 (V): 4.083 0.046 ----- -0.334 -0.175 0.895
RESID 304 (P): ----- -0.088 ----- 0.835 -0.506 -----
RESID 305 (H): -7.658 0.013 -0.977 0.223 0.616 -0.612
RESID 306 (Q): -3.672 0.012 -0.652 -0.476 1.853 -0.741
RESID 307 (N): 0.414 0.037 -0.159 -0.425 -0.197 0.031
RESID 308 (R): -2.404 -0.188 ----- 0.333 2.218 -0.319
RESID 309 (A): ----- 0.242 -0.078 -0.965 -0.307 -----
RESID 310 (D): -1.195 0.014 -0.370 -0.712 0.966 -0.242
RESID 311 (E): 0.732 -0.184 -1.022 0.621 -1.725 1.267
RESID 312 (I): -0.605 -0.287 -0.688 0.371 -0.832 -0.188
RESID 313 (G): -0.933 ----- 0.044 -0.279 ----- -0.365
RESID 314 (I): -0.671 -0.060 1.482 -0.369 -0.373 -0.255
RESID 315 (L): -0.182 0.040 0.316 -0.146 -0.046 -0.055
RESID 316 (A): 1.857 -0.091 0.200 0.664 1.492 0.947
RESID 317 (K): -1.558 -0.021 0.483 0.674 ----- 0.330
RESID 318 (S): 3.342 0.141 0.771 0.681 0.122 -0.029
RESID 319 (I): 0.840 -0.070 -0.624 -0.128 -0.827 0.469
RESID 320 (E): 2.324 0.633 -0.441 -0.992 -1.504 0.300
RESID 321 (R): 0.509 -0.121 0.916 1.038 -0.381 0.211
RESID 322 (L): 2.115 -0.008 -0.683 0.581 0.145 0.014
RESID 323 (R): 1.840 -0.245 -0.333 0.844 0.235 0.806
RESID 324 (R): -2.166 -0.151 0.341 0.111 -0.195 0.469
RESID 325 (S): 1.360 -0.076 -0.529 -0.042 -0.150 0.324
RESID 326 (L): 1.529 0.012 -1.101 0.532 0.525 0.382
RESID 327 (K): 0.060 -0.006 0.254 0.030 -0.135 0.598
RESID 328 (Q): -1.306 0.010 -0.581 -0.379 -0.260 0.066
RESID 329 (L): -0.819 0.064 0.505 0.541 0.843 -0.345
RESID 330 (A): 1.043 0.139 1.135 0.134 0.340 0.282
RESID 331 (D): 2.157 0.067 0.549 0.118 -0.546 0.786
RESID 332 (D): 1.497 0.130 0.501 0.132 -0.032 0.313
RESID 333 (R): 0.016 -0.035 -0.807 -0.855 -0.145 -0.073
RESID 334 (T): 1.453 -0.089 -0.132 0.362 0.097 0.288
RESID 335 (L): 0.803 0.111 1.007 0.132 0.294 0.038
RESID 336 (L): 1.210 0.125 0.961 -0.306 0.167 0.028
RESID 337 (M): -1.797 0.249 1.795 -1.303 -0.254 0.594
RESID 338 (A): 2.529 0.096 0.906 -0.030 -0.056 0.269
RESID 339 (G): -0.065 ----- -1.054 -0.098 ----- 0.082
RESID 340 (V): -1.183 0.135 -1.160 -0.415 0.750 0.375
RESID 341 (S): -3.322 -0.050 -0.828 -0.866 0.286 -0.000
RESID 342 (H): -2.241 0.201 -0.227 -0.750 0.254 -0.121
RESID 343 (D): 0.426 0.079 -0.467 0.123 -0.519 0.564
RESID 344 (L): -1.663 0.217 -1.328 -0.577 1.797 0.413
RESID 345 (R): -4.181 0.048 0.686 -0.403 0.343 -0.493
RESID 346 (T): 0.321 -0.126 ----- 0.845 0.296 -0.037
RESID 347 (P): ----- -0.193 ----- 0.190 0.107 -----
RESID 348 (L): -4.226 0.051 -0.092 0.253 -0.399 -0.726
RESID 349 (T): 1.370 -0.040 -0.605 -0.292 0.425 0.220
RESID 350 (R): -0.505 -0.044 1.427 1.281 1.036 -0.037
RESID 351 (I): 2.240 0.071 -0.590 0.375 0.130 0.187
RESID 352 (R): -0.565 -0.104 0.664 -0.194 -0.565 0.069
RESID 353 (L): 1.377 -0.036 0.679 0.057 -0.531 0.404
RESID 354 (A): 1.642 0.029 1.404 0.329 -0.517 0.039
RESID 355 (T): -3.230 -0.032 1.071 -0.324 0.600 0.022
RESID 356 (E): 1.769 -0.124 -0.177 0.311 -0.268 -0.195
RESID 357 (M): -1.315 0.183 -0.820 -1.264 -0.801 0.059
RESID 358 (M): 1.955 -0.294 -0.513 1.593 0.565 -0.441
RESID 359 (S): 1.283 -0.247 0.586 1.569 -0.054 1.399
RESID 360 (E): 2.941 ----- ----- -0.142 0.286 -0.166
RESID 361 (Q): ----- 0.033 -0.683 0.449 -0.394 -----
RESID 362 (D): 0.473 0.506 0.316 0.645 0.249 0.115
RESID 363 (G): 1.292 ----- ----- 0.462 ----- -0.222
RESID 364 (Y): ----- 0.200 -0.084 0.197 -0.160 0.190
RESID 365 (L): 4.154 -0.026 -0.469 0.471 0.931 -0.005
RESID 366 (A): 0.614 -0.189 -0.025 1.093 0.131 0.266
RESID 367 (E): -1.209 0.053 -1.137 -0.156 0.255 -0.444
RESID 368 (S): 0.947 -0.158 0.067 -0.247 0.225 0.035
RESID 369 (I): -0.273 0.070 0.133 0.537 0.532 0.897
RESID 370 (N): -1.136 -0.112 1.992 0.755 0.082 0.078
RESID 371 (K): 0.913 0.082 0.525 -0.239 -0.640 0.063
RESID 372 (D): 3.062 -0.368 0.446 1.092 0.463 0.131
RESID 373 (I): 6.932 -0.183 0.672 0.504 -0.176 1.009
RESID 374 (E): -0.633 0.237 1.158 -0.442 -0.452 0.017
RESID 375 (E): 2.377 0.095 -0.114 0.493 -0.385 0.304
RESID 376 (C): -0.331 -0.086 -0.433 0.082 -0.073 0.230
RESID 377 (N): -1.028 -0.114 -0.601 0.206 0.373 0.444
RESID 378 (A): -0.113 0.045 0.959 0.133 -0.650 0.369
RESID 379 (I): 1.749 0.081 0.103 -1.077 0.089 0.448
RESID 380 (I): -0.115 -0.366 -0.491 -0.391 0.363 0.307
RESID 381 (E): -1.558 0.100 -0.261 -0.524 0.040 0.113
RESID 382 (Q): -1.310 0.027 -1.001 -0.817 0.274 -0.033
RESID 383 (F): 0.148 0.298 -1.609 -2.982 -0.015 0.184
RESID 384 (I): -2.524 -0.009 -0.798 -0.905 0.035 0.045
RESID 385 (D): -0.029 0.020 -0.596 -0.870 0.306 -0.024
RESID 386 (Y): -0.410 0.170 -0.474 -2.025 -0.542 -0.094
RESID 387 (L): 0.583 -0.168 -1.809 -1.469 -0.255 -0.134
DATA CS_STAT_INFO N RMS: 2.097 ppm Count: 99 Average Difference: -0.006 +/- 2.108 ppm
DATA CS_STAT_INFO HA RMS: 0.203 ppm Count: 110 Average Difference: -0.014 +/- 0.203 ppm
DATA CS_STAT_INFO C RMS: 0.837 ppm Count: 97 Average Difference: 0.104 +/- 0.835 ppm
DATA CS_STAT_INFO CA RMS: 0.826 ppm Count: 107 Average Difference: 0.063 +/- 0.828 ppm
DATA CS_STAT_INFO CB RMS: 0.627 ppm Count: 102 Average Difference: -0.053 +/- 0.628 ppm
DATA CS_STAT_INFO HN RMS: 0.421 ppm Count: 100 Average Difference: -0.146 +/- 0.397 ppm
############################################################################
For conformer 18:
Atom Original Corrected SPARTA Difference
RESID 280 (I): HA 4.190 4.190 3.868 0.322
RESID 280 (I): CA 61.650 61.650 63.027 -1.377
RESID 280 (I): CB 38.520 38.520 36.604 1.916
RESID 281 (T): HA 4.340 4.340 3.992 0.348
RESID 281 (T): CA 62.680 62.680 66.447 -3.767
RESID 281 (T): CB 69.630 69.630 68.404 1.226
RESID 283 (P): HA 4.230 4.230 4.584 -0.354
RESID 283 (P): CA 65.940 65.940 65.687 0.253
RESID 283 (P): CB 30.730 30.730 30.782 -0.052
RESID 284 (I): N 115.670 115.670 119.112 -3.442
RESID 284 (I): HA 3.420 3.420 3.817 -0.397
RESID 284 (I): C 177.820 177.820 178.270 -0.450
RESID 284 (I): CA 65.540 65.540 63.800 1.740
RESID 284 (I): CB 36.810 36.810 36.888 -0.078
RESID 284 (I): H 7.300 7.300 7.116 0.184
RESID 285 (I): N 121.880 121.880 120.772 1.108
RESID 285 (I): HA 3.800 3.800 3.815 -0.015
RESID 285 (I): C 177.690 177.690 179.048 -1.358
RESID 285 (I): CA 62.880 62.880 63.209 -0.328
RESID 285 (I): CB 36.560 36.560 36.325 0.235
RESID 285 (I): H 7.880 7.880 7.998 -0.118
RESID 286 (E): N 120.580 120.580 120.342 0.238
RESID 286 (E): HA 4.080 4.080 4.065 0.015
RESID 286 (E): C 180.980 180.980 179.716 1.264
RESID 286 (E): CA 59.630 59.630 59.737 -0.107
RESID 286 (E): CB 29.550 29.550 29.633 -0.083
RESID 286 (E): H 8.450 8.450 8.072 0.378
RESID 287 (L): N 121.340 121.340 119.721 1.619
RESID 287 (L): HA 4.010 4.010 4.056 -0.046
RESID 287 (L): C 178.030 178.030 178.921 -0.891
RESID 287 (L): CA 58.310 58.310 58.090 0.220
RESID 287 (L): CB 42.050 42.050 41.947 0.103
RESID 287 (L): H 8.490 8.490 7.973 0.517
RESID 288 (S): N 117.590 117.590 115.144 2.446
RESID 288 (S): HA 4.190 4.190 4.048 0.142
RESID 288 (S): C 175.660 175.660 176.778 -1.118
RESID 288 (S): CA 61.670 61.670 61.726 -0.056
RESID 288 (S): CB 62.490 62.490 63.013 -0.523
RESID 288 (S): H 8.330 8.330 8.230 0.100
RESID 289 (N): N 119.150 119.150 120.914 -1.764
RESID 289 (N): HA 4.450 4.450 4.559 -0.109
RESID 289 (N): C 178.480 178.480 177.858 0.622
RESID 289 (N): CA 55.870 55.870 56.122 -0.252
RESID 289 (N): CB 38.090 38.090 38.313 -0.223
RESID 289 (N): H 8.650 8.650 8.233 0.417
RESID 290 (T): N 117.650 117.650 117.273 0.377
RESID 290 (T): HA 3.830 3.830 4.035 -0.205
RESID 290 (T): C 175.030 175.030 175.998 -0.968
RESID 290 (T): CA 67.790 67.790 66.314 1.476
RESID 290 (T): CB 68.660 68.660 68.308 0.352
RESID 290 (T): H 8.040 8.040 8.105 -0.065
RESID 291 (A): N 124.470 124.470 124.316 0.154
RESID 291 (A): HA 3.850 3.850 3.927 -0.077
RESID 291 (A): C 178.470 178.470 179.111 -0.641
RESID 291 (A): CA 55.430 55.430 55.201 0.229
RESID 291 (A): CB 17.820 17.820 18.154 -0.334
RESID 291 (A): H 8.530 8.530 7.947 0.583
RESID 292 (D): N 117.560 117.560 119.054 -1.494
RESID 292 (D): HA 4.360 4.360 4.342 0.018
RESID 292 (D): C 178.420 178.420 178.812 -0.392
RESID 292 (D): CA 57.430 57.430 57.675 -0.245
RESID 292 (D): CB 40.130 40.130 40.403 -0.273
RESID 292 (D): H 8.290 8.290 7.953 0.337
RESID 293 (K): N 119.100 119.100 120.156 -1.056
RESID 293 (K): HA 4.010 4.010 4.337 -0.327
RESID 293 (K): C 180.170 180.170 179.055 1.115
RESID 293 (K): CA 59.020 59.020 59.296 -0.276
RESID 293 (K): CB 32.270 32.270 32.567 -0.297
RESID 293 (K): H 7.690 7.690 7.519 0.171
RESID 294 (I): N 122.510 122.510 119.811 2.699
RESID 294 (I): HA 3.690 3.690 4.062 -0.372
RESID 294 (I): C 178.920 178.920 178.754 0.166
RESID 294 (I): CA 64.400 64.400 64.819 -0.419
RESID 294 (I): CB 38.320 38.320 37.910 0.410
RESID 294 (I): H 8.220 8.220 7.862 0.358
RESID 295 (A): N 123.270 123.270 122.119 1.151
RESID 295 (A): HA 3.850 3.850 4.076 -0.226
RESID 295 (A): C 179.390 179.390 178.904 0.486
RESID 295 (A): CA 55.370 55.370 54.812 0.558
RESID 295 (A): CB 17.880 17.880 18.385 -0.505
RESID 295 (A): H 8.580 8.580 7.887 0.693
RESID 296 (E): N 115.530 115.530 116.401 -0.871
RESID 296 (E): HA 4.160 4.160 4.206 -0.046
RESID 296 (E): C 176.560 176.560 177.602 -1.042
RESID 296 (E): CA 56.400 56.400 56.248 0.152
RESID 296 (E): CB 29.830 29.830 29.657 0.173
RESID 296 (E): H 7.680 7.680 7.782 -0.102
RESID 297 (G): N 105.910 105.910 107.970 -2.060
RESID 297 (G): C 174.160 174.160 174.438 -0.278
RESID 297 (G): CA 45.040 45.040 44.684 0.356
RESID 297 (G): H 7.820 7.820 8.006 -0.186
RESID 298 (N): N 120.260 120.260 121.511 -1.251
RESID 298 (N): HA 4.960 4.960 4.935 0.025
RESID 298 (N): C 174.560 174.560 176.104 -1.544
RESID 298 (N): CA 51.800 51.800 51.828 -0.028
RESID 298 (N): CB 36.750 36.750 37.258 -0.508
RESID 298 (N): H 8.070 8.070 8.161 -0.091
RESID 299 (L): N 119.750 119.750 122.857 -3.107
RESID 299 (L): HA 3.950 3.950 4.033 -0.083
RESID 299 (L): C 176.390 176.390 178.254 -1.864
RESID 299 (L): CA 56.250 56.250 57.778 -1.528
RESID 299 (L): CB 41.260 41.260 41.593 -0.333
RESID 299 (L): H 7.850 7.850 7.534 0.316
RESID 300 (E): N 114.210 114.210 117.435 -3.225
RESID 300 (E): HA 4.230 4.230 4.231 -0.001
RESID 300 (E): C 176.050 176.050 176.141 -0.091
RESID 300 (E): CA 55.640 55.640 56.346 -0.706
RESID 300 (E): CB 29.410 29.410 29.405 0.005
RESID 300 (E): H 7.840 7.840 8.499 -0.659
RESID 301 (A): N 124.010 124.010 124.323 -0.313
RESID 301 (A): HA 3.880 3.880 4.143 -0.263
RESID 301 (A): C 175.390 175.390 177.059 -1.669
RESID 301 (A): CA 52.890 52.890 52.467 0.423
RESID 301 (A): CB 18.570 18.570 18.939 -0.369
RESID 301 (A): H 6.770 6.770 7.193 -0.423
RESID 302 (E): N 120.120 120.120 124.321 -4.201
RESID 302 (E): HA 4.080 4.080 4.234 -0.154
RESID 302 (E): C 176.510 176.510 176.609 -0.099
RESID 302 (E): CA 55.150 55.150 55.897 -0.747
RESID 302 (E): CB 30.160 30.160 30.147 0.013
RESID 302 (E): H 7.880 7.880 8.389 -0.509
RESID 303 (V): N 129.020 129.020 124.797 4.223
RESID 303 (V): HA 4.230 4.230 4.164 0.066
RESID 303 (V): CA 60.440 60.440 60.444 -0.004
RESID 303 (V): CB 31.760 31.760 31.479 0.281
RESID 303 (V): H 8.890 8.890 8.067 0.823
RESID 304 (P): HA 4.400 4.400 4.553 -0.153
RESID 304 (P): CA 62.790 62.790 62.017 0.773
RESID 304 (P): CB 32.120 32.120 32.781 -0.661
RESID 305 (H): N 103.640 103.640 113.627 -9.987
RESID 305 (H): HA 4.210 4.210 4.210 0.000
RESID 305 (H): C 175.590 175.590 176.723 -1.133
RESID 305 (H): CA 57.950 57.950 57.428 0.522
RESID 305 (H): CB 27.910 27.910 27.199 0.711
RESID 305 (H): H 7.780 7.780 8.357 -0.577
RESID 306 (Q): N 114.840 114.840 117.811 -2.971
RESID 306 (Q): HA 3.990 3.990 4.096 -0.106
RESID 306 (Q): C 176.290 176.290 176.367 -0.077
RESID 306 (Q): CA 58.680 58.680 58.498 0.181
RESID 306 (Q): CB 30.630 30.630 28.726 1.904
RESID 306 (Q): H 8.010 8.010 8.441 -0.431
RESID 307 (N): N 113.230 113.230 113.991 -0.761
RESID 307 (N): HA 4.640 4.640 4.742 -0.102
RESID 307 (N): C 175.610 175.610 175.481 0.129
RESID 307 (N): CA 52.800 52.800 53.469 -0.669
RESID 307 (N): CB 37.630 37.630 38.345 -0.715
RESID 307 (N): H 8.360 8.360 8.335 0.025
RESID 308 (R): N 119.580 119.580 120.600 -1.020
RESID 308 (R): HA 4.140 4.140 4.262 -0.122
RESID 308 (R): CA 56.950 56.950 56.491 0.459
RESID 308 (R): CB 33.030 33.030 30.944 2.086
RESID 308 (R): H 7.160 7.160 7.458 -0.298
RESID 309 (A): HA 4.530 4.530 4.270 0.260
RESID 309 (A): C 176.610 176.610 177.097 -0.487
RESID 309 (A): CA 51.650 51.650 52.714 -1.064
RESID 309 (A): CB 18.830 18.830 19.137 -0.307
RESID 310 (D): N 117.680 117.680 118.892 -1.212
RESID 310 (D): HA 4.660 4.660 4.645 0.015
RESID 310 (D): C 176.740 176.740 177.109 -0.369
RESID 310 (D): CA 52.240 52.240 52.959 -0.719
RESID 310 (D): CB 41.580 41.580 40.650 0.930
RESID 310 (D): H 7.460 7.460 7.700 -0.240
RESID 311 (E): N 118.110 118.110 117.330 0.780
RESID 311 (E): HA 3.870 3.870 4.061 -0.191
RESID 311 (E): C 177.440 177.440 178.459 -1.019
RESID 311 (E): CA 60.460 60.460 59.813 0.647
RESID 311 (E): CB 27.660 27.660 29.385 -1.725
RESID 311 (E): H 9.910 9.910 8.643 1.266
RESID 312 (I): N 118.790 118.790 119.363 -0.573
RESID 312 (I): HA 3.570 3.570 3.864 -0.294
RESID 312 (I): C 177.460 177.460 178.152 -0.692
RESID 312 (I): CA 63.170 63.170 62.773 0.397
RESID 312 (I): CB 35.770 35.770 36.607 -0.837
RESID 312 (I): H 7.420 7.420 7.656 -0.236
RESID 313 (G): N 108.320 108.320 109.168 -0.848
RESID 313 (G): C 176.200 176.200 176.177 0.023
RESID 313 (G): CA 47.090 47.090 47.347 -0.257
RESID 313 (G): H 7.510 7.510 7.906 -0.396
RESID 314 (I): N 121.890 121.890 122.616 -0.726
RESID 314 (I): HA 3.630 3.630 3.684 -0.054
RESID 314 (I): C 179.070 179.070 177.551 1.519
RESID 314 (I): CA 64.750 64.750 65.081 -0.331
RESID 314 (I): CB 37.610 37.610 37.977 -0.367
RESID 314 (I): H 7.390 7.390 7.661 -0.271
RESID 315 (L): N 121.370 121.370 121.463 -0.093
RESID 315 (L): HA 4.120 4.120 4.071 0.049
RESID 315 (L): C 178.560 178.560 178.281 0.279
RESID 315 (L): CA 57.620 57.620 57.860 -0.240
RESID 315 (L): CB 41.490 41.490 41.639 -0.149
RESID 315 (L): H 7.770 7.770 7.772 -0.002
RESID 316 (A): N 123.480 123.480 121.533 1.947
RESID 316 (A): HA 3.840 3.840 3.928 -0.088
RESID 316 (A): C 179.700 179.700 179.515 0.185
RESID 316 (A): CA 56.180 56.180 55.499 0.681
RESID 316 (A): CB 19.870 19.870 18.345 1.525
RESID 316 (A): H 9.020 9.020 8.031 0.989
RESID 317 (K): N 116.890 116.890 118.589 -1.699
RESID 317 (K): HA 3.900 3.900 4.025 -0.125
RESID 317 (K): C 179.730 179.730 179.220 0.510
RESID 317 (K): CA 60.430 60.430 59.402 1.028
RESID 317 (K): H 8.320 8.320 8.029 0.291
RESID 318 (S): N 119.130 119.130 115.609 3.521
RESID 318 (S): HA 4.340 4.340 4.189 0.151
RESID 318 (S): C 177.430 177.430 176.778 0.652
RESID 318 (S): CA 62.630 62.630 61.547 1.083
RESID 318 (S): CB 63.050 63.050 63.003 0.047
RESID 318 (S): H 8.060 8.060 8.045 0.015
RESID 319 (I): N 124.020 124.020 123.126 0.894
RESID 319 (I): HA 3.640 3.640 3.678 -0.038
RESID 319 (I): C 177.190 177.190 177.893 -0.703
RESID 319 (I): CA 65.020 65.020 65.097 -0.077
RESID 319 (I): CB 36.790 36.790 37.669 -0.878
RESID 319 (I): H 8.250 8.250 7.696 0.554
RESID 320 (E): N 123.090 123.090 120.658 2.432
RESID 320 (E): HA 4.600 4.600 3.952 0.648
RESID 320 (E): C 178.190 178.190 178.669 -0.479
RESID 320 (E): CA 58.430 58.430 59.502 -1.072
RESID 320 (E): CB 27.700 27.700 29.219 -1.519
RESID 320 (E): H 8.390 8.390 8.012 0.378
RESID 321 (R): N 119.760 119.760 119.246 0.514
RESID 321 (R): HA 3.930 3.930 4.048 -0.118
RESID 321 (R): C 179.950 179.950 179.071 0.879
RESID 321 (R): CA 60.440 60.440 59.360 1.080
RESID 321 (R): CB 29.770 29.770 30.137 -0.367
RESID 321 (R): H 8.000 8.000 7.770 0.230
RESID 322 (L): N 121.360 121.360 119.663 1.697
RESID 322 (L): HA 4.020 4.020 3.969 0.051
RESID 322 (L): C 178.040 178.040 178.746 -0.706
RESID 322 (L): CA 58.550 58.550 57.785 0.765
RESID 322 (L): CB 41.650 41.650 41.433 0.217
RESID 322 (L): H 7.870 7.870 7.923 -0.053
RESID 323 (R): N 121.390 121.390 119.585 1.805
RESID 323 (R): HA 3.690 3.690 3.920 -0.230
RESID 323 (R): C 178.120 178.120 178.395 -0.275
RESID 323 (R): CA 60.630 60.630 59.772 0.858
RESID 323 (R): CB 30.230 30.230 30.031 0.199
RESID 323 (R): H 8.730 8.730 8.005 0.725
RESID 324 (R): N 116.720 116.720 118.790 -2.070
RESID 324 (R): HA 3.840 3.840 4.074 -0.234
RESID 324 (R): C 179.060 179.060 178.541 0.519
RESID 324 (R): CA 59.930 59.930 59.072 0.858
RESID 324 (R): CB 29.830 29.830 29.829 0.001
RESID 324 (R): H 8.550 8.550 8.100 0.450
RESID 325 (S): N 117.600 117.600 116.394 1.206
RESID 325 (S): HA 4.120 4.120 4.167 -0.047
RESID 325 (S): C 176.050 176.050 176.611 -0.561
RESID 325 (S): CA 62.630 62.630 62.822 -0.192
RESID 325 (S): CB 62.950 62.950 63.028 -0.077
RESID 325 (S): H 8.170 8.170 7.689 0.481
RESID 326 (L): N 123.730 123.730 122.082 1.648
RESID 326 (L): HA 3.990 3.990 3.939 0.051
RESID 326 (L): C 177.380 177.380 178.341 -0.961
RESID 326 (L): CA 58.580 58.580 58.149 0.431
RESID 326 (L): CB 42.190 42.190 41.742 0.448
RESID 326 (L): H 8.190 8.190 7.808 0.382
RESID 327 (K): N 119.170 119.170 119.119 0.051
RESID 327 (K): HA 3.860 3.860 3.850 0.010
RESID 327 (K): C 179.050 179.050 178.824 0.226
RESID 327 (K): CA 59.700 59.700 59.757 -0.057
RESID 327 (K): CB 32.020 32.020 32.263 -0.243
RESID 327 (K): H 8.580 8.580 8.095 0.485
RESID 328 (Q): N 118.180 118.180 119.270 -1.090
RESID 328 (Q): HA 4.080 4.080 4.069 0.011
RESID 328 (Q): C 177.960 177.960 178.438 -0.478
RESID 328 (Q): CA 58.690 58.690 59.080 -0.390
RESID 328 (Q): CB 28.450 28.450 28.747 -0.297
RESID 328 (Q): H 8.080 8.080 7.976 0.104
RESID 329 (L): N 118.740 118.740 119.464 -0.724
RESID 329 (L): HA 4.150 4.150 4.043 0.107
RESID 329 (L): C 179.580 179.580 179.032 0.548
RESID 329 (L): CA 58.080 58.080 57.740 0.340
RESID 329 (L): CB 42.620 42.620 41.715 0.905
RESID 329 (L): H 7.680 7.680 7.990 -0.310
RESID 330 (A): N 123.330 123.330 122.177 1.153
RESID 330 (A): HA 4.050 4.050 3.913 0.137
RESID 330 (A): C 180.530 180.530 179.463 1.067
RESID 330 (A): CA 55.630 55.630 55.413 0.217
RESID 330 (A): CB 18.320 18.320 18.005 0.315
RESID 330 (A): H 8.390 8.390 7.885 0.505
RESID 331 (D): N 121.350 121.350 118.975 2.375
RESID 331 (D): HA 4.420 4.420 4.349 0.071
RESID 331 (D): C 179.100 179.100 178.427 0.673
RESID 331 (D): CA 57.430 57.430 57.580 -0.150
RESID 331 (D): CB 39.630 39.630 40.277 -0.647
RESID 331 (D): H 8.820 8.820 7.961 0.859
RESID 332 (D): N 121.570 121.570 119.796 1.774
RESID 332 (D): HA 4.490 4.490 4.348 0.142
RESID 332 (D): C 179.080 179.080 178.538 0.542
RESID 332 (D): CA 57.380 57.380 57.293 0.087
RESID 332 (D): CB 40.440 40.440 40.620 -0.180
RESID 332 (D): H 8.420 8.420 8.045 0.375
RESID 333 (R): N 120.250 120.250 120.297 -0.047
RESID 333 (R): HA 3.940 3.940 3.972 -0.032
RESID 333 (R): C 177.770 177.770 178.478 -0.708
RESID 333 (R): CA 58.790 58.790 59.711 -0.921
RESID 333 (R): CB 30.300 30.300 30.360 -0.060
RESID 333 (R): H 7.900 7.900 7.774 0.126
RESID 334 (T): N 115.160 115.160 116.125 -0.965
RESID 334 (T): HA 3.960 3.960 4.054 -0.094
RESID 334 (T): C 176.690 176.690 176.732 -0.042
RESID 334 (T): CA 66.430 66.430 67.317 -0.887
RESID 334 (T): CB 68.720 68.720 68.439 0.281
RESID 334 (T): H 7.940 7.940 7.669 0.271
RESID 335 (L): N 123.040 123.040 121.353 1.687
RESID 335 (L): HA 4.070 4.070 3.959 0.111
RESID 335 (L): C 180.040 180.040 178.656 1.384
RESID 335 (L): CA 57.690 57.690 57.908 -0.218
RESID 335 (L): CB 41.810 41.810 41.594 0.216
RESID 335 (L): H 7.860 7.860 7.754 0.106
RESID 336 (L): N 121.600 121.600 120.347 1.253
RESID 336 (L): HA 4.020 4.020 3.885 0.135
RESID 336 (L): C 179.360 179.360 178.456 0.904
RESID 336 (L): CA 57.900 57.900 58.297 -0.397
RESID 336 (L): CB 41.970 41.970 41.886 0.083
RESID 336 (L): H 8.180 8.180 7.986 0.194
RESID 337 (M): N 116.900 116.900 118.359 -1.459
RESID 337 (M): HA 4.110 4.110 3.894 0.216
RESID 337 (M): C 179.750 179.750 177.943 1.807
RESID 337 (M): CA 57.850 57.850 59.113 -1.263
RESID 337 (M): CB 32.200 32.200 32.458 -0.258
RESID 337 (M): H 8.160 8.160 7.597 0.563
RESID 338 (A): N 122.990 122.990 121.142 1.848
RESID 338 (A): HA 4.110 4.110 4.063 0.047
RESID 338 (A): C 180.420 180.420 179.616 0.804
RESID 338 (A): CA 55.270 55.270 55.147 0.124
RESID 338 (A): CB 17.960 17.960 18.213 -0.253
RESID 338 (A): H 8.090 8.090 7.689 0.401
RESID 339 (G): N 106.980 106.980 106.727 0.253
RESID 339 (G): C 175.240 175.240 176.214 -0.974
RESID 339 (G): CA 47.190 47.190 47.070 0.120
RESID 339 (G): H 8.070 8.070 7.915 0.155
RESID 340 (V): N 120.660 120.660 122.435 -1.775
RESID 340 (V): HA 3.780 3.780 3.542 0.238
RESID 340 (V): C 176.960 176.960 177.945 -0.985
RESID 340 (V): CA 65.620 65.620 66.272 -0.652
RESID 340 (V): CB 31.690 31.690 31.614 0.076
RESID 340 (V): H 8.100 8.100 7.825 0.275
RESID 341 (S): N 112.150 112.150 114.675 -2.525
RESID 341 (S): HA 4.000 4.000 3.992 0.008
RESID 341 (S): C 175.860 175.860 176.555 -0.695
RESID 341 (S): CA 61.240 61.240 61.762 -0.522
RESID 341 (S): CB 63.260 63.260 62.917 0.343
RESID 341 (S): H 7.810 7.810 7.877 -0.067
RESID 342 (H): N 118.910 118.910 121.667 -2.757
RESID 342 (H): HA 4.440 4.440 4.222 0.218
RESID 342 (H): C 177.780 177.780 177.796 -0.016
RESID 342 (H): CA 59.160 59.160 59.812 -0.652
RESID 342 (H): CB 30.400 30.400 30.104 0.296
RESID 342 (H): H 7.830 7.830 7.807 0.023
RESID 343 (D): N 120.590 120.590 119.887 0.703
RESID 343 (D): HA 4.440 4.440 4.400 0.040
RESID 343 (D): C 178.470 178.470 178.962 -0.492
RESID 343 (D): CA 57.500 57.500 57.210 0.290
RESID 343 (D): CB 39.880 39.880 40.418 -0.538
RESID 343 (D): H 8.580 8.580 8.034 0.546
RESID 344 (L): N 117.900 117.900 119.821 -1.921
RESID 344 (L): HA 4.190 4.190 3.989 0.201
RESID 344 (L): C 177.010 177.010 178.369 -1.359
RESID 344 (L): CA 56.810 56.810 57.281 -0.471
RESID 344 (L): CB 43.300 43.300 41.450 1.850
RESID 344 (L): H 8.300 8.300 7.903 0.397
RESID 345 (R): N 114.380 114.380 118.692 -4.312
RESID 345 (R): HA 3.930 3.930 3.927 0.003
RESID 345 (R): C 178.840 178.840 178.240 0.600
RESID 345 (R): CA 59.420 59.420 59.510 -0.090
RESID 345 (R): CB 30.210 30.210 29.882 0.328
RESID 345 (R): H 7.280 7.280 7.707 -0.427
RESID 346 (T): N 115.370 115.370 115.188 0.182
RESID 346 (T): HA 4.060 4.060 4.206 -0.146
RESID 346 (T): CA 68.800 68.800 67.951 0.849
RESID 346 (T): CB 66.590 66.590 66.346 0.244
RESID 346 (T): H 7.540 7.540 7.615 -0.075
RESID 347 (P): HA 4.090 4.090 4.278 -0.188
RESID 347 (P): CA 65.860 65.860 65.684 0.176
RESID 347 (P): CB 31.380 31.380 31.267 0.113
RESID 348 (L): N 114.830 114.830 119.225 -4.395
RESID 348 (L): HA 3.950 3.950 3.920 0.030
RESID 348 (L): C 179.120 179.120 178.935 0.185
RESID 348 (L): CA 58.450 58.450 58.339 0.111
RESID 348 (L): CB 41.320 41.320 41.527 -0.207
RESID 348 (L): H 6.970 6.970 7.619 -0.649
RESID 349 (T): N 116.230 116.230 114.846 1.384
RESID 349 (T): HA 3.880 3.880 3.942 -0.062
RESID 349 (T): C 176.100 176.100 176.747 -0.647
RESID 349 (T): CA 66.760 66.760 66.556 0.204
RESID 349 (T): CB 68.770 68.770 68.160 0.610
RESID 349 (T): H 8.090 8.090 7.971 0.119
RESID 350 (R): N 121.190 121.190 121.599 -0.409
RESID 350 (R): HA 3.970 3.970 4.021 -0.051
RESID 350 (R): C 180.130 180.130 178.647 1.483
RESID 350 (R): CA 61.030 61.030 59.724 1.306
RESID 350 (R): CB 31.080 31.080 29.980 1.100
RESID 350 (R): H 7.570 7.570 7.541 0.029
RESID 351 (I): N 122.150 122.150 119.833 2.317
RESID 351 (I): HA 3.700 3.700 3.650 0.050
RESID 351 (I): C 177.070 177.070 177.788 -0.718
RESID 351 (I): CA 65.560 65.560 65.180 0.380
RESID 351 (I): CB 37.650 37.650 37.477 0.173
RESID 351 (I): H 8.060 8.060 7.917 0.143
RESID 352 (R): N 120.120 120.120 120.654 -0.534
RESID 352 (R): HA 3.930 3.930 4.037 -0.107
RESID 352 (R): C 179.580 179.580 178.966 0.614
RESID 352 (R): CA 59.340 59.340 59.600 -0.260
RESID 352 (R): CB 29.690 29.690 30.307 -0.617
RESID 352 (R): H 7.700 7.700 7.695 0.005
RESID 353 (L): N 119.970 119.970 118.796 1.174
RESID 353 (L): HA 4.000 4.000 4.338 -0.338
RESID 353 (L): C 179.600 179.600 179.097 0.503
RESID 353 (L): CA 57.910 57.910 57.581 0.329
RESID 353 (L): CB 41.430 41.430 42.001 -0.570
RESID 353 (L): H 8.260 8.260 7.913 0.347
RESID 354 (A): N 122.390 122.390 120.944 1.446
RESID 354 (A): HA 4.070 4.070 4.071 -0.001
RESID 354 (A): C 180.620 180.620 179.888 0.732
RESID 354 (A): CA 55.270 55.270 54.880 0.390
RESID 354 (A): CB 18.030 18.030 18.516 -0.486
RESID 354 (A): H 7.850 7.850 8.040 -0.190
RESID 355 (T): N 107.540 107.540 111.354 -3.814
RESID 355 (T): HA 3.990 3.990 4.027 -0.037
RESID 355 (T): C 177.250 177.250 176.099 1.151
RESID 355 (T): CA 64.970 64.970 65.174 -0.204
RESID 355 (T): CB 69.020 69.020 68.373 0.647
RESID 355 (T): H 7.930 7.930 7.948 -0.018
RESID 356 (E): N 120.380 120.380 118.815 1.565
RESID 356 (E): HA 4.090 4.090 4.196 -0.106
RESID 356 (E): C 177.280 177.280 177.508 -0.228
RESID 356 (E): CA 58.020 58.020 57.796 0.224
RESID 356 (E): CB 29.490 29.490 29.604 -0.114
RESID 356 (E): H 7.380 7.380 7.519 -0.139
RESID 357 (M): N 115.510 115.510 116.913 -1.403
RESID 357 (M): HA 4.480 4.480 4.311 0.169
RESID 357 (M): C 176.140 176.140 176.394 -0.254
RESID 357 (M): CA 54.810 54.810 56.112 -1.302
RESID 357 (M): CB 32.660 32.660 33.534 -0.874
RESID 357 (M): H 7.480 7.480 7.383 0.097
RESID 358 (M): N 119.530 119.530 118.408 1.122
RESID 358 (M): HA 4.020 4.020 4.290 -0.270
RESID 358 (M): C 175.670 175.670 176.413 -0.743
RESID 358 (M): CA 57.430 57.430 55.748 1.681
RESID 358 (M): CB 33.860 33.860 33.068 0.792
RESID 358 (M): H 7.010 7.010 7.531 -0.521
RESID 359 (S): N 119.110 119.110 118.081 1.029
RESID 359 (S): HA 4.300 4.300 4.629 -0.329
RESID 359 (S): C 176.160 176.160 175.226 0.934
RESID 359 (S): CA 59.170 59.170 57.524 1.646
RESID 359 (S): CB 64.540 64.540 64.769 -0.229
RESID 359 (S): H 9.630 9.630 8.291 1.339
RESID 360 (E): N 124.090 124.090 121.466 2.624
RESID 360 (E): CA 58.880 58.880 59.024 -0.144
RESID 360 (E): CB 29.560 29.560 29.375 0.185
RESID 360 (E): H 8.810 8.810 9.036 -0.226
RESID 361 (Q): HA 4.220 4.220 4.180 0.040
RESID 361 (Q): C 176.370 176.370 177.012 -0.642
RESID 361 (Q): CA 58.440 58.440 57.973 0.467
RESID 361 (Q): CB 28.290 28.290 28.732 -0.442
RESID 362 (D): N 118.700 118.700 117.973 0.727
RESID 362 (D): HA 5.070 5.070 4.612 0.458
RESID 362 (D): C 176.740 176.740 176.310 0.430
RESID 362 (D): CA 53.710 53.710 53.037 0.673
RESID 362 (D): CB 40.980 40.980 40.791 0.189
RESID 362 (D): H 7.640 7.640 7.560 0.080
RESID 363 (G): N 110.410 110.410 109.081 1.329
RESID 363 (G): CA 47.890 47.890 47.369 0.521
RESID 363 (G): H 7.940 7.940 7.968 -0.028
RESID 364 (Y): HA 4.430 4.430 4.190 0.240
RESID 364 (Y): C 177.600 177.600 177.583 0.017
RESID 364 (Y): CA 59.970 59.970 59.666 0.304
RESID 364 (Y): CB 37.100 37.100 37.358 -0.258
RESID 364 (Y): H 8.470 8.470 8.119 0.351
RESID 365 (L): N 124.000 124.000 119.754 4.246
RESID 365 (L): HA 3.920 3.920 3.950 -0.030
RESID 365 (L): C 178.180 178.180 178.577 -0.397
RESID 365 (L): CA 57.050 57.050 56.613 0.437
RESID 365 (L): CB 41.930 41.930 41.265 0.665
RESID 365 (L): H 7.080 7.080 6.815 0.265
RESID 366 (A): N 123.150 123.150 122.109 1.041
RESID 366 (A): HA 3.790 3.790 3.959 -0.169
RESID 366 (A): C 179.610 179.610 179.558 0.052
RESID 366 (A): CA 55.910 55.910 54.759 1.151
RESID 366 (A): CB 18.450 18.450 18.244 0.206
RESID 366 (A): H 7.880 7.880 7.442 0.438
RESID 367 (E): N 116.750 116.750 118.137 -1.387
RESID 367 (E): HA 4.010 4.010 4.011 -0.001
RESID 367 (E): C 177.910 177.910 178.988 -1.078
RESID 367 (E): CA 59.420 59.420 59.295 0.125
RESID 367 (E): CB 29.620 29.620 29.479 0.141
RESID 367 (E): H 8.100 8.100 8.202 -0.102
RESID 368 (S): N 115.480 115.480 115.220 0.260
RESID 368 (S): HA 4.060 4.060 4.207 -0.147
RESID 368 (S): C 176.360 176.360 176.444 -0.084
RESID 368 (S): CA 61.610 61.610 61.504 0.106
RESID 368 (S): CB 63.080 63.080 62.868 0.212
RESID 368 (S): H 7.520 7.520 7.444 0.076
RESID 369 (I): N 121.710 121.710 121.867 -0.157
RESID 369 (I): HA 4.000 4.000 3.943 0.057
RESID 369 (I): C 178.000 178.000 178.032 -0.032
RESID 369 (I): CA 65.470 65.470 64.957 0.513
RESID 369 (I): CB 38.030 38.030 37.670 0.359
RESID 369 (I): H 8.400 8.400 7.411 0.989
RESID 370 (N): N 117.810 117.810 118.673 -0.863
RESID 370 (N): HA 4.290 4.290 4.350 -0.060
RESID 370 (N): C 179.730 179.730 177.228 2.502
RESID 370 (N): CA 57.340 57.340 57.045 0.295
RESID 370 (N): CB 38.280 38.280 38.312 -0.032
RESID 370 (N): H 8.270 8.270 8.203 0.067
RESID 371 (K): N 121.220 121.220 120.674 0.546
RESID 371 (K): HA 4.090 4.090 4.000 0.090
RESID 371 (K): C 179.250 179.250 178.237 1.013
RESID 371 (K): CA 59.650 59.650 59.350 0.300
RESID 371 (K): CB 31.730 31.730 32.370 -0.640
RESID 371 (K): H 7.960 7.960 7.903 0.057
RESID 372 (D): N 122.870 122.870 120.058 2.812
RESID 372 (D): HA 4.060 4.060 4.388 -0.328
RESID 372 (D): C 179.300 179.300 178.826 0.474
RESID 372 (D): CA 58.400 58.400 57.462 0.938
RESID 372 (D): CB 41.130 41.130 40.440 0.690
RESID 372 (D): H 7.920 7.920 7.723 0.197
RESID 373 (I): N 123.090 123.090 120.386 2.704
RESID 373 (I): HA 3.620 3.620 3.606 0.014
RESID 373 (I): C 178.330 178.330 177.924 0.406
RESID 373 (I): CA 65.080 65.080 65.472 -0.391
RESID 373 (I): CB 37.260 37.260 37.848 -0.588
RESID 373 (I): H 8.720 8.720 7.757 0.963
RESID 374 (E): N 120.550 120.550 120.349 0.201
RESID 374 (E): HA 4.120 4.120 4.095 0.025
RESID 374 (E): C 179.740 179.740 179.464 0.276
RESID 374 (E): CA 59.570 59.570 59.640 -0.070
RESID 374 (E): CB 28.910 28.910 29.425 -0.516
RESID 374 (E): H 8.100 8.100 7.999 0.101
RESID 375 (E): N 122.040 122.040 119.892 2.148
RESID 375 (E): HA 4.140 4.140 4.065 0.075
RESID 375 (E): C 178.810 178.810 179.054 -0.244
RESID 375 (E): CA 59.830 59.830 59.271 0.559
RESID 375 (E): CB 29.220 29.220 29.543 -0.323
RESID 375 (E): H 8.060 8.060 7.974 0.086
RESID 376 (C): N 117.330 117.330 118.411 -1.081
RESID 376 (C): HA 3.960 3.960 4.020 -0.060
RESID 376 (C): C 176.540 176.540 176.854 -0.314
RESID 376 (C): CA 64.510 64.510 64.443 0.067
RESID 376 (C): CB 27.270 27.270 27.379 -0.109
RESID 376 (C): H 8.130 8.130 8.039 0.091
RESID 377 (N): N 117.140 117.140 118.538 -1.398
RESID 377 (N): HA 4.290 4.290 4.363 -0.073
RESID 377 (N): C 176.980 176.980 177.334 -0.354
RESID 377 (N): CA 56.460 56.460 56.653 -0.193
RESID 377 (N): CB 38.440 38.440 38.114 0.326
RESID 377 (N): H 8.430 8.430 8.003 0.427
RESID 378 (A): N 123.350 123.350 123.484 -0.134
RESID 378 (A): HA 4.130 4.130 4.058 0.072
RESID 378 (A): C 180.510 180.510 179.395 1.115
RESID 378 (A): CA 55.120 55.120 55.049 0.071
RESID 378 (A): CB 17.960 17.960 18.618 -0.658
RESID 378 (A): H 8.130 8.130 7.704 0.426
RESID 379 (I): N 120.880 120.880 119.065 1.815
RESID 379 (I): HA 3.680 3.680 3.676 0.004
RESID 379 (I): C 178.260 178.260 178.340 -0.080
RESID 379 (I): CA 64.860 64.860 65.886 -1.026
RESID 379 (I): CB 38.080 38.080 38.049 0.031
RESID 379 (I): H 8.010 8.010 7.719 0.291
RESID 380 (I): N 119.970 119.970 119.435 0.535
RESID 380 (I): HA 3.430 3.430 3.715 -0.285
RESID 380 (I): C 177.660 177.660 178.018 -0.358
RESID 380 (I): CA 65.490 65.490 65.772 -0.283
RESID 380 (I): CB 38.060 38.060 37.524 0.536
RESID 380 (I): H 8.060 8.060 7.881 0.179
RESID 381 (E): N 118.640 118.640 120.287 -1.647
RESID 381 (E): HA 3.970 3.970 3.891 0.079
RESID 381 (E): C 178.440 178.440 178.589 -0.149
RESID 381 (E): CA 59.260 59.260 59.925 -0.665
RESID 381 (E): CB 29.570 29.570 29.549 0.021
RESID 381 (E): H 8.140 8.140 8.146 -0.006
RESID 382 (Q): N 117.770 117.770 119.355 -1.585
RESID 382 (Q): HA 4.040 4.040 4.141 -0.101
RESID 382 (Q): C 177.550 177.550 178.449 -0.899
RESID 382 (Q): CA 58.170 58.170 58.873 -0.703
RESID 382 (Q): CB 28.770 28.770 28.483 0.287
RESID 382 (Q): H 7.710 7.710 7.792 -0.082
RESID 383 (F): N 118.750 118.750 118.974 -0.224
RESID 383 (F): HA 4.490 4.490 4.211 0.279
RESID 383 (F): C 176.570 176.570 178.072 -1.502
RESID 383 (F): CA 59.360 59.360 62.652 -3.292
RESID 383 (F): CB 38.760 38.760 38.986 -0.226
RESID 383 (F): H 7.880 7.880 7.847 0.033
RESID 384 (I): N 118.200 118.200 118.725 -0.525
RESID 384 (I): HA 3.720 3.720 3.803 -0.083
RESID 384 (I): C 177.450 177.450 177.039 0.411
RESID 384 (I): CA 64.280 64.280 64.721 -0.441
RESID 384 (I): CB 37.870 37.870 37.763 0.107
RESID 384 (I): H 7.950 7.950 7.746 0.204
RESID 385 (D): N 119.750 119.750 118.942 0.808
RESID 385 (D): HA 4.440 4.440 4.411 0.029
RESID 385 (D): C 177.620 177.620 177.887 -0.267
RESID 385 (D): CA 56.500 56.500 56.731 -0.231
RESID 385 (D): CB 40.860 40.860 40.924 -0.064
RESID 385 (D): H 7.840 7.840 8.048 -0.208
RESID 386 (Y): N 118.370 118.370 119.733 -1.363
RESID 386 (Y): HA 4.430 4.430 4.308 0.122
RESID 386 (Y): C 176.320 176.320 176.133 0.187
RESID 386 (Y): CA 58.940 58.940 60.941 -2.001
RESID 386 (Y): CB 38.440 38.440 39.565 -1.125
RESID 386 (Y): H 7.760 7.760 7.738 0.022
RESID 387 (L): N 119.730 119.730 118.710 1.020
RESID 387 (L): HA 4.230 4.230 4.472 -0.242
RESID 387 (L): C 175.900 175.900 175.656 0.244
RESID 387 (L): CA 55.090 55.090 54.267 0.823
RESID 387 (L): CB 42.670 42.670 42.910 -0.240
RESID 387 (L): H 7.660 7.660 7.696 -0.036
N HA C CA CB H
RESID 281 (T): ----- 0.348 ----- -3.767 1.226 -----
RESID 283 (P): ----- -0.354 ----- 0.253 -0.052 -----
RESID 284 (I): -3.442 -0.397 -0.450 1.740 -0.078 0.184
RESID 285 (I): 1.108 -0.015 -1.358 -0.328 0.235 -0.118
RESID 286 (E): 0.238 0.015 1.264 -0.107 -0.083 0.378
RESID 287 (L): 1.619 -0.046 -0.891 0.220 0.103 0.517
RESID 288 (S): 2.446 0.142 -1.118 -0.056 -0.523 0.100
RESID 289 (N): -1.764 -0.109 0.622 -0.252 -0.223 0.417
RESID 290 (T): 0.377 -0.205 -0.968 1.476 0.352 -0.065
RESID 291 (A): 0.154 -0.077 -0.641 0.229 -0.334 0.583
RESID 292 (D): -1.494 0.018 -0.392 -0.245 -0.273 0.337
RESID 293 (K): -1.056 -0.327 1.115 -0.276 -0.297 0.171
RESID 294 (I): 2.699 -0.372 0.166 -0.419 0.410 0.358
RESID 295 (A): 1.151 -0.226 0.486 0.558 -0.505 0.693
RESID 296 (E): -0.871 -0.046 -1.042 0.152 0.173 -0.102
RESID 297 (G): -2.060 ----- -0.278 0.356 ----- -0.186
RESID 298 (N): -1.251 0.025 -1.544 -0.028 -0.508 -0.091
RESID 299 (L): -3.107 -0.083 -1.864 -1.528 -0.333 0.316
RESID 300 (E): -3.225 -0.001 -0.091 -0.706 0.005 -0.659
RESID 301 (A): -0.313 -0.263 -1.669 0.423 -0.369 -0.423
RESID 302 (E): -4.201 -0.154 -0.099 -0.747 0.013 -0.509
RESID 303 (V): 4.223 0.066 ----- -0.004 0.281 0.823
RESID 304 (P): ----- -0.153 ----- 0.773 -0.661 -----
RESID 305 (H): -9.987 0.000 -1.133 0.522 0.711 -0.577
RESID 306 (Q): -2.971 -0.106 -0.077 0.181 1.904 -0.431
RESID 307 (N): -0.761 -0.102 0.129 -0.669 -0.715 0.025
RESID 308 (R): -1.020 -0.122 ----- 0.459 2.086 -0.298
RESID 309 (A): ----- 0.260 -0.487 -1.064 -0.307 -----
RESID 310 (D): -1.212 0.015 -0.369 -0.719 0.930 -0.240
RESID 311 (E): 0.780 -0.191 -1.019 0.647 -1.725 1.266
RESID 312 (I): -0.573 -0.294 -0.692 0.397 -0.837 -0.236
RESID 313 (G): -0.848 ----- 0.023 -0.257 ----- -0.396
RESID 314 (I): -0.726 -0.054 1.519 -0.331 -0.367 -0.271
RESID 315 (L): -0.093 0.049 0.279 -0.240 -0.149 -0.002
RESID 316 (A): 1.947 -0.088 0.185 0.681 1.525 0.989
RESID 317 (K): -1.699 -0.125 0.510 1.028 ----- 0.291
RESID 318 (S): 3.521 0.151 0.652 1.083 0.047 0.015
RESID 319 (I): 0.894 -0.038 -0.703 -0.077 -0.878 0.554
RESID 320 (E): 2.432 0.648 -0.479 -1.072 -1.519 0.378
RESID 321 (R): 0.514 -0.118 0.879 1.080 -0.367 0.230
RESID 322 (L): 1.697 0.051 -0.706 0.765 0.217 -0.053
RESID 323 (R): 1.805 -0.230 -0.275 0.858 0.199 0.725
RESID 324 (R): -2.070 -0.234 0.519 0.858 0.001 0.450
RESID 325 (S): 1.206 -0.047 -0.561 -0.192 -0.077 0.481
RESID 326 (L): 1.648 0.051 -0.961 0.431 0.448 0.382
RESID 327 (K): 0.051 0.010 0.226 -0.057 -0.243 0.485
RESID 328 (Q): -1.090 0.011 -0.478 -0.390 -0.297 0.104
RESID 329 (L): -0.724 0.107 0.548 0.340 0.905 -0.310
RESID 330 (A): 1.153 0.137 1.067 0.217 0.315 0.505
RESID 331 (D): 2.375 0.071 0.673 -0.150 -0.647 0.859
RESID 332 (D): 1.774 0.142 0.542 0.087 -0.180 0.375
RESID 333 (R): -0.047 -0.032 -0.708 -0.921 -0.060 0.126
RESID 334 (T): -0.965 -0.094 -0.042 -0.887 0.281 0.271
RESID 335 (L): 1.687 0.111 1.384 -0.218 0.216 0.106
RESID 336 (L): 1.253 0.135 0.904 -0.397 0.083 0.194
RESID 337 (M): -1.459 0.216 1.807 -1.263 -0.258 0.563
RESID 338 (A): 1.848 0.047 0.804 0.124 -0.253 0.401
RESID 339 (G): 0.253 ----- -0.974 0.120 ----- 0.155
RESID 340 (V): -1.775 0.238 -0.985 -0.652 0.076 0.275
RESID 341 (S): -2.525 0.008 -0.695 -0.522 0.343 -0.067
RESID 342 (H): -2.757 0.218 -0.016 -0.652 0.296 0.023
RESID 343 (D): 0.703 0.040 -0.492 0.290 -0.538 0.546
RESID 344 (L): -1.921 0.201 -1.359 -0.471 1.850 0.397
RESID 345 (R): -4.312 0.003 0.600 -0.090 0.328 -0.427
RESID 346 (T): 0.182 -0.146 ----- 0.849 0.244 -0.075
RESID 347 (P): ----- -0.188 ----- 0.176 0.113 -----
RESID 348 (L): -4.395 0.030 0.185 0.111 -0.207 -0.649
RESID 349 (T): 1.384 -0.062 -0.647 0.204 0.610 0.119
RESID 350 (R): -0.409 -0.051 1.483 1.306 1.100 0.029
RESID 351 (I): 2.317 0.050 -0.718 0.380 0.173 0.143
RESID 352 (R): -0.534 -0.107 0.614 -0.260 -0.617 0.005
RESID 353 (L): 1.174 -0.338 0.503 0.329 -0.570 0.347
RESID 354 (A): 1.446 -0.001 0.732 0.390 -0.486 -0.190
RESID 355 (T): -3.814 -0.037 1.151 -0.204 0.647 -0.018
RESID 356 (E): 1.565 -0.106 -0.228 0.224 -0.114 -0.139
RESID 357 (M): -1.403 0.169 -0.254 -1.302 -0.874 0.097
RESID 358 (M): 1.122 -0.270 -0.743 1.681 0.792 -0.521
RESID 359 (S): 1.029 -0.329 0.934 1.646 -0.229 1.339
RESID 360 (E): 2.624 ----- ----- -0.144 0.185 -0.226
RESID 361 (Q): ----- 0.040 -0.642 0.467 -0.442 -----
RESID 362 (D): 0.727 0.458 0.430 0.673 0.189 0.080
RESID 363 (G): 1.329 ----- ----- 0.521 ----- -0.028
RESID 364 (Y): ----- 0.240 0.017 0.304 -0.258 0.351
RESID 365 (L): 4.246 -0.030 -0.397 0.437 0.665 0.265
RESID 366 (A): 1.041 -0.169 0.052 1.151 0.206 0.438
RESID 367 (E): -1.387 -0.001 -1.078 0.125 0.141 -0.102
RESID 368 (S): 0.260 -0.147 -0.084 0.106 0.212 0.076
RESID 369 (I): -0.157 0.057 -0.032 0.513 0.359 0.989
RESID 370 (N): -0.863 -0.060 2.502 0.295 -0.032 0.067
RESID 371 (K): 0.546 0.090 1.013 0.300 -0.640 0.057
RESID 372 (D): 2.812 -0.328 0.474 0.938 0.690 0.197
RESID 373 (I): 2.704 0.014 0.406 -0.391 -0.588 0.963
RESID 374 (E): 0.201 0.025 0.276 -0.070 -0.516 0.101
RESID 375 (E): 2.148 0.075 -0.244 0.559 -0.323 0.086
RESID 376 (C): -1.081 -0.060 -0.314 0.067 -0.109 0.091
RESID 377 (N): -1.398 -0.073 -0.354 -0.193 0.326 0.427
RESID 378 (A): -0.134 0.072 1.115 0.071 -0.658 0.426
RESID 379 (I): 1.815 0.004 -0.080 -1.026 0.031 0.291
RESID 380 (I): 0.535 -0.285 -0.358 -0.283 0.536 0.179
RESID 381 (E): -1.647 0.079 -0.149 -0.665 0.021 -0.006
RESID 382 (Q): -1.585 -0.101 -0.899 -0.703 0.287 -0.082
RESID 383 (F): -0.224 0.279 -1.502 -3.292 -0.226 0.033
RESID 384 (I): -0.525 -0.083 0.411 -0.441 0.107 0.204
RESID 385 (D): 0.808 0.029 -0.267 -0.231 -0.064 -0.208
RESID 386 (Y): -1.363 0.122 0.187 -2.001 -1.125 0.022
RESID 387 (L): 1.020 -0.242 0.244 0.823 -0.240 -0.036
DATA CS_STAT_INFO N RMS: 2.097 ppm Count: 99 Average Difference: 0.087 +/- 2.106 ppm
DATA CS_STAT_INFO HA RMS: 0.209 ppm Count: 110 Average Difference: -0.006 +/- 0.210 ppm
DATA CS_STAT_INFO C RMS: 0.820 ppm Count: 97 Average Difference: 0.051 +/- 0.823 ppm
DATA CS_STAT_INFO CA RMS: 0.838 ppm Count: 107 Average Difference: 0.013 +/- 0.842 ppm
DATA CS_STAT_INFO CB RMS: 0.644 ppm Count: 102 Average Difference: -0.031 +/- 0.647 ppm
DATA CS_STAT_INFO HN RMS: 0.415 ppm Count: 100 Average Difference: -0.157 +/- 0.386 ppm