For BMRB entry 19627:
############################################################################
For conformer 1:
Atom Original Corrected SPARTA Difference
RESID 2 (D): HA 4.520 4.520 4.556 -0.036
RESID 2 (D): CA 55.206 55.206 55.242 -0.036
RESID 2 (D): CB 41.225 41.225 40.520 0.704
RESID 3 (E): N 119.869 119.869 118.386 1.483
RESID 3 (E): HA 4.199 4.199 3.970 0.229
RESID 3 (E): CA 57.029 57.029 57.690 -0.660
RESID 3 (E): CB 29.820 29.820 27.547 2.272
RESID 4 (D): N 119.650 119.650 118.679 0.971
RESID 4 (D): HA 4.440 4.440 4.826 -0.386
RESID 4 (D): CA 55.118 55.118 54.324 0.794
RESID 4 (D): CB 41.245 41.245 41.815 -0.570
RESID 5 (D): N 119.339 119.339 118.647 0.692
RESID 5 (D): HA 4.630 4.630 4.801 -0.171
RESID 5 (D): CA 53.761 53.761 53.468 0.293
RESID 5 (D): CB 40.866 40.866 40.963 -0.097
RESID 6 (K): N 121.265 121.265 119.504 1.761
RESID 6 (K): HA 4.217 4.217 4.550 -0.333
RESID 6 (K): CA 56.109 56.109 54.797 1.312
RESID 6 (K): CB 33.916 33.916 36.250 -2.334
RESID 7 (V): N 122.743 122.743 122.759 -0.016
RESID 7 (V): HA 4.051 4.051 4.011 0.040
RESID 7 (V): CA 62.504 62.504 62.956 -0.452
RESID 7 (V): CB 33.738 33.738 30.996 2.742
RESID 8 (E): N 129.254 129.254 126.749 2.505
RESID 8 (E): HA 4.604 4.604 4.390 0.214
RESID 8 (E): CA 54.083 54.083 56.319 -2.236
RESID 8 (E): CB 30.047 30.047 30.510 -0.463
RESID 9 (I): N 123.662 123.662 124.719 -1.057
RESID 9 (I): HA 3.819 3.819 4.099 -0.280
RESID 9 (I): CA 63.426 63.426 64.960 -1.534
RESID 9 (I): CB 34.840 34.840 36.399 -1.559
RESID 10 (P): HA 4.338 4.338 4.350 -0.012
RESID 10 (P): CA 65.786 65.786 65.139 0.647
RESID 10 (P): CB 31.859 31.859 31.338 0.521
RESID 11 (Q): N 112.602 112.602 117.634 -5.032
RESID 11 (Q): HA 4.222 4.222 4.305 -0.083
RESID 11 (Q): C 176.461 176.461 177.855 -1.394
RESID 11 (Q): CA 55.805 55.805 57.898 -2.093
RESID 11 (Q): CB 27.861 27.861 27.982 -0.121
RESID 12 (L): N 119.555 119.555 121.680 -2.125
RESID 12 (L): HA 3.908 3.908 4.243 -0.335
RESID 12 (L): CA 58.115 58.115 57.530 0.585
RESID 12 (L): CB 43.303 43.303 42.333 0.970
RESID 13 (V): N 112.720 112.720 116.095 -3.375
RESID 13 (V): HA 3.752 3.752 4.236 -0.484
RESID 13 (V): CA 64.717 64.717 62.439 2.278
RESID 13 (V): CB 32.029 32.029 31.460 0.569
RESID 14 (G): N 116.042 116.042 108.382 7.660
RESID 14 (G): CA 43.751 43.751 44.429 -0.678
RESID 15 (K): N 120.788 120.788 118.957 1.831
RESID 15 (K): HA 5.185 5.185 4.543 0.642
RESID 15 (K): CA 55.797 55.797 56.941 -1.144
RESID 15 (K): CB 35.159 35.159 33.721 1.438
RESID 16 (W): N 123.983 123.983 121.908 2.075
RESID 16 (W): HA 4.915 4.915 4.936 -0.021
RESID 16 (W): CA 55.800 55.800 56.444 -0.644
RESID 16 (W): CB 34.179 34.179 31.809 2.370
RESID 17 (I): N 122.229 122.229 124.030 -1.801
RESID 17 (I): HA 4.892 4.892 4.695 0.197
RESID 17 (I): CA 58.782 58.782 60.587 -1.805
RESID 17 (I): CB 40.584 40.584 40.015 0.569
RESID 18 (V): N 126.326 126.326 128.358 -2.032
RESID 18 (V): HA 3.841 3.841 3.961 -0.120
RESID 18 (V): CA 64.643 64.643 64.407 0.236
RESID 18 (V): CB 31.568 31.568 31.491 0.077
RESID 19 (K): N 129.061 129.061 121.943 7.118
RESID 19 (K): HA 4.456 4.456 4.236 0.220
RESID 19 (K): CA 54.524 54.524 56.735 -2.211
RESID 19 (K): CB 33.173 33.173 30.912 2.261
RESID 20 (E): N 118.305 118.305 119.467 -1.162
RESID 20 (E): HA 4.390 4.390 4.565 -0.175
RESID 20 (E): CA 54.118 54.118 54.837 -0.719
RESID 20 (E): CB 33.513 33.513 32.361 1.152
RESID 21 (P): HA 4.607 4.607 4.457 0.150
RESID 21 (P): CA 62.630 62.630 62.828 -0.198
RESID 21 (P): CB 34.790 34.790 32.473 2.317
RESID 22 (V): N 119.998 119.998 119.248 0.750
RESID 22 (V): HA 4.017 4.017 4.286 -0.269
RESID 22 (V): CA 62.374 62.374 60.515 1.859
RESID 22 (V): CB 32.937 32.937 33.630 -0.693
RESID 23 (L): N 128.343 128.343 128.193 0.150
RESID 23 (L): HA 4.447 4.447 4.510 -0.063
RESID 23 (L): CA 54.190 54.190 54.710 -0.520
RESID 23 (L): CB 42.828 42.828 42.654 0.174
RESID 24 (Q): N 117.971 117.971 119.692 -1.721
RESID 24 (Q): HA 4.260 4.260 4.247 0.013
RESID 24 (Q): CA 55.598 55.598 56.334 -0.736
RESID 24 (Q): CB 30.104 30.104 29.097 1.007
RESID 25 (D): N 117.501 117.501 118.359 -0.858
RESID 25 (D): HA 4.206 4.206 4.294 -0.088
RESID 25 (D): CA 55.769 55.769 55.241 0.528
RESID 25 (D): CB 39.962 39.962 39.978 -0.016
RESID 26 (D): N 112.782 112.782 113.311 -0.529
RESID 26 (D): HA 4.335 4.335 4.263 0.072
RESID 26 (D): CA 55.159 55.159 55.464 -0.305
RESID 26 (D): CB 39.737 39.737 39.436 0.301
RESID 27 (F): N 118.623 118.623 118.898 -0.275
RESID 27 (F): HA 4.427 4.427 4.697 -0.270
RESID 27 (F): CA 58.011 58.011 57.671 0.340
RESID 27 (F): CB 40.533 40.533 38.934 1.599
RESID 28 (V): N 119.117 119.117 120.792 -1.675
RESID 28 (V): HA 4.500 4.500 4.701 -0.201
RESID 28 (V): CA 60.900 60.900 60.245 0.655
RESID 28 (V): CB 36.175 36.175 34.973 1.202
RESID 29 (T): N 124.304 124.304 118.967 5.337
RESID 29 (T): HA 5.212 5.212 5.001 0.211
RESID 29 (T): CA 62.051 62.051 62.099 -0.049
RESID 29 (T): CB 70.541 70.541 72.298 -1.757
RESID 30 (C): N 123.969 123.969 124.387 -0.418
RESID 30 (C): HA 5.581 5.581 5.459 0.122
RESID 30 (C): CA 56.066 56.066 56.684 -0.618
RESID 30 (C): CB 31.010 31.010 29.058 1.952
RESID 31 (Y): N 125.131 125.131 129.091 -3.960
RESID 31 (Y): HA 5.165 5.165 4.999 0.166
RESID 31 (Y): CA 57.270 57.270 57.988 -0.718
RESID 31 (Y): CB 43.631 43.631 39.882 3.749
RESID 32 (T): N 118.682 118.682 119.494 -0.812
RESID 32 (T): HA 5.122 5.122 4.875 0.247
RESID 32 (T): CA 61.828 61.828 61.240 0.588
RESID 32 (T): CB 70.848 70.848 69.742 1.106
RESID 33 (F): N 123.161 123.161 126.367 -3.206
RESID 33 (F): HA 4.844 4.844 4.649 0.195
RESID 33 (F): CA 57.983 57.983 58.341 -0.358
RESID 33 (F): CB 40.905 40.905 39.819 1.086
RESID 34 (N): N 119.699 119.699 117.961 1.738
RESID 34 (N): HA 5.355 5.355 5.121 0.234
RESID 34 (N): CA 52.483 52.483 52.014 0.469
RESID 34 (N): CB 41.443 41.443 42.009 -0.566
RESID 35 (A): N 128.044 128.044 123.565 4.479
RESID 35 (A): HA 4.167 4.167 4.290 -0.123
RESID 35 (A): CA 54.814 54.814 54.596 0.218
RESID 35 (A): CB 18.405 18.405 19.091 -0.686
RESID 36 (D): N 116.944 116.944 114.701 2.243
RESID 36 (D): HA 4.437 4.437 4.826 -0.389
RESID 36 (D): CA 53.395 53.395 54.499 -1.104
RESID 36 (D): CB 39.512 39.512 40.158 -0.646
RESID 37 (K): N 108.202 108.202 119.348 -11.146
RESID 37 (K): HA 3.264 3.264 4.426 -1.162
RESID 37 (K): CA 59.074 59.074 57.026 2.047
RESID 37 (K): CB 27.597 27.597 34.128 -6.531
RESID 38 (T): N 107.877 107.877 109.517 -1.640
RESID 38 (T): HA 5.403 5.403 5.224 0.179
RESID 38 (T): CA 61.011 61.011 60.908 0.103
RESID 38 (T): CB 72.829 72.829 71.653 1.176
RESID 39 (Y): N 117.837 117.837 116.500 1.337
RESID 39 (Y): HA 5.714 5.714 5.509 0.205
RESID 39 (Y): CA 55.742 55.742 55.994 -0.252
RESID 39 (Y): CB 43.579 43.579 42.352 1.227
RESID 40 (E): N 118.677 118.677 119.476 -0.799
RESID 40 (E): HA 5.253 5.253 5.136 0.117
RESID 40 (E): CA 54.059 54.059 54.681 -0.622
RESID 40 (E): CB 34.955 34.955 34.341 0.614
RESID 41 (V): N 121.838 121.838 120.783 1.055
RESID 41 (V): HA 5.159 5.159 4.574 0.585
RESID 41 (V): CA 59.540 59.540 59.432 0.108
RESID 41 (V): CB 35.324 35.324 36.268 -0.944
RESID 42 (Y): N 126.740 126.740 123.212 3.528
RESID 42 (Y): HA 4.815 4.815 4.805 0.010
RESID 42 (Y): CA 56.841 56.841 57.769 -0.928
RESID 42 (Y): CB 42.293 42.293 41.163 1.130
RESID 43 (T): N 122.111 122.111 122.903 -0.792
RESID 43 (T): HA 5.126 5.126 4.562 0.564
RESID 43 (T): CA 60.915 60.915 61.021 -0.106
RESID 43 (T): CB 70.667 70.667 71.244 -0.577
RESID 44 (G): N 112.123 112.123 111.869 0.254
RESID 44 (G): CA 45.038 45.038 44.630 0.408
RESID 45 (S): N 118.181 118.181 116.889 1.292
RESID 45 (S): HA 4.736 4.736 4.521 0.215
RESID 45 (S): CA 55.721 55.721 58.316 -2.595
RESID 45 (S): CB 64.234 64.234 62.123 2.111
RESID 46 (P): HA 4.278 4.278 4.574 -0.296
RESID 46 (P): CA 64.903 64.903 64.462 0.441
RESID 46 (P): CB 32.100 32.100 32.581 -0.482
RESID 47 (L): N 115.053 115.053 116.658 -1.605
RESID 47 (L): HA 4.276 4.276 4.493 -0.217
RESID 47 (L): CA 54.820 54.820 55.379 -0.559
RESID 47 (L): CB 42.497 42.497 43.413 -0.916
RESID 48 (S): N 114.930 114.930 113.394 1.536
RESID 48 (S): HA 4.418 4.418 4.685 -0.267
RESID 48 (S): CA 57.896 57.896 57.807 0.089
RESID 48 (S): CB 64.328 64.328 65.239 -0.911
RESID 49 (N): N 121.801 121.801 117.061 4.740
RESID 49 (N): HA 4.683 4.683 4.710 -0.027
RESID 49 (N): CA 53.247 53.247 53.300 -0.052
RESID 49 (N): CB 39.147 39.147 38.992 0.155
RESID 50 (G): N 108.685 108.685 110.090 -1.405
RESID 50 (G): CA 45.049 45.049 45.384 -0.335
RESID 51 (V): N 121.162 121.162 122.969 -1.807
RESID 51 (V): HA 4.394 4.394 4.399 -0.005
RESID 51 (V): CA 59.658 59.658 60.052 -0.394
RESID 51 (V): CB 33.484 33.484 32.297 1.187
RESID 52 (P): HA 4.661 4.661 4.656 0.005
RESID 52 (P): CA 62.893 62.893 62.449 0.444
RESID 52 (P): CB 32.896 32.896 32.780 0.116
RESID 53 (F): N 123.537 123.537 120.335 3.202
RESID 53 (F): HA 4.578 4.578 4.659 -0.081
RESID 53 (F): CA 57.762 57.762 56.621 1.141
RESID 53 (F): CB 40.652 40.652 42.185 -1.534
RESID 54 (R): N 124.570 124.570 122.236 2.334
RESID 54 (R): HA 4.894 4.894 4.785 0.109
RESID 54 (R): CA 54.601 54.601 53.871 0.730
RESID 54 (R): CB 33.401 33.401 33.964 -0.563
RESID 55 (G): N 107.998 107.998 107.703 0.295
RESID 55 (G): CA 45.542 45.542 45.110 0.432
RESID 56 (T): N 114.021 114.021 112.744 1.277
RESID 56 (T): HA 5.777 5.777 5.106 0.671
RESID 56 (T): CA 60.409 60.409 59.971 0.438
RESID 56 (T): CB 72.641 72.641 71.749 0.892
RESID 57 (Y): N 115.684 115.684 117.303 -1.619
RESID 57 (Y): HA 6.256 6.256 5.257 0.999
RESID 57 (Y): CA 55.645 55.645 55.530 0.115
RESID 57 (Y): CB 43.352 43.352 41.394 1.958
RESID 58 (I): N 118.048 118.048 120.480 -2.432
RESID 58 (I): HA 4.355 4.355 4.540 -0.185
RESID 58 (I): CA 60.009 60.009 60.461 -0.452
RESID 58 (I): CB 42.925 42.925 41.494 1.431
RESID 59 (I): N 124.887 124.887 124.311 0.576
RESID 59 (I): HA 5.004 5.004 4.982 0.022
RESID 59 (I): CA 58.275 58.275 59.620 -1.345
RESID 59 (I): CB 40.709 40.709 41.944 -1.235
RESID 60 (S): N 122.768 122.768 117.107 5.661
RESID 60 (S): HA 4.835 4.835 4.837 -0.002
RESID 60 (S): CA 55.735 55.735 56.576 -0.841
RESID 60 (S): CB 63.250 63.250 65.103 -1.853
RESID 61 (L): N 129.303 129.303 123.921 5.382
RESID 61 (L): HA 3.846 3.846 4.224 -0.378
RESID 61 (L): CA 58.659 58.659 56.931 1.728
RESID 61 (L): CB 41.962 41.962 41.812 0.150
RESID 62 (D): N 118.454 118.454 121.246 -2.792
RESID 62 (D): HA 4.303 4.303 4.326 -0.023
RESID 62 (D): CA 57.114 57.114 56.795 0.319
RESID 62 (D): CB 40.178 40.178 40.420 -0.242
RESID 63 (E): N 115.083 115.083 116.488 -1.405
RESID 63 (E): HA 4.231 4.231 4.385 -0.154
RESID 63 (E): CA 55.915 55.915 55.331 0.584
RESID 63 (E): CB 31.398 31.398 29.050 2.348
RESID 64 (K): N 117.578 117.578 119.364 -1.786
RESID 65 (L): N 119.527 119.527 120.997 -1.470
RESID 65 (L): HA 5.150 5.150 4.689 0.461
RESID 65 (L): CA 53.355 53.355 53.248 0.107
RESID 65 (L): CB 47.627 47.627 46.303 1.324
RESID 66 (I): N 123.527 123.527 123.436 0.091
RESID 66 (I): HA 5.003 5.003 4.664 0.339
RESID 66 (I): CA 58.348 58.348 60.324 -1.976
RESID 66 (I): CB 42.093 42.093 41.296 0.797
RESID 67 (K): N 125.168 125.168 127.964 -2.796
RESID 67 (K): HA 4.407 4.407 4.681 -0.274
RESID 67 (K): CA 55.282 55.282 54.842 0.440
RESID 67 (K): CB 36.248 36.248 35.658 0.590
RESID 68 (L): N 123.218 123.218 124.727 -1.509
RESID 68 (L): HA 4.798 4.798 4.627 0.171
RESID 68 (L): CA 54.830 54.830 54.614 0.216
RESID 68 (L): CB 40.826 40.826 43.526 -2.700
RESID 69 (Y): N 119.751 119.751 120.606 -0.855
RESID 69 (Y): HA 5.424 5.424 4.760 0.664
RESID 69 (Y): CA 57.166 57.166 57.923 -0.757
RESID 69 (Y): CB 42.319 42.319 42.298 0.021
RESID 70 (D): N 120.335 120.335 122.903 -2.568
RESID 70 (D): HA 5.042 5.042 5.095 -0.053
RESID 70 (D): CA 52.428 52.428 54.743 -2.315
RESID 70 (D): CB 42.210 42.210 42.253 -0.043
RESID 71 (K): N 117.975 117.975 120.527 -2.552
RESID 71 (K): HA 4.205 4.205 4.113 0.092
RESID 71 (K): CA 58.189 58.189 58.612 -0.423
RESID 71 (K): CB 32.224 32.224 31.329 0.895
RESID 72 (E): N 119.779 119.779 118.359 1.420
RESID 72 (E): HA 4.276 4.276 4.420 -0.144
RESID 72 (E): CA 55.823 55.823 55.271 0.552
RESID 72 (E): CB 29.639 29.639 29.008 0.631
RESID 73 (E): N 112.572 112.572 118.587 -6.015
RESID 73 (E): HA 3.606 3.606 4.262 -0.656
RESID 73 (E): CA 58.091 58.091 57.671 0.420
RESID 73 (E): CB 26.900 26.900 28.260 -1.360
RESID 74 (H): N 118.561 118.561 112.955 5.606
RESID 74 (H): HA 4.872 4.872 4.770 0.102
RESID 74 (H): CA 54.491 54.491 53.937 0.554
RESID 74 (H): CB 28.650 28.650 29.531 -0.881
RESID 75 (C): N 126.459 126.459 115.842 10.617
RESID 75 (C): HA 4.050 4.050 3.497 0.553
RESID 75 (C): CA 58.539 58.539 59.390 -0.851
RESID 75 (C): CB 26.305 26.305 27.390 -1.085
RESID 76 (T): N 123.868 123.868 114.437 9.431
RESID 76 (T): HA 4.115 4.115 4.400 -0.285
RESID 76 (T): CA 62.701 62.701 62.299 0.402
RESID 76 (T): CB 68.451 68.451 70.317 -1.866
RESID 77 (E): N 120.185 120.185 120.129 0.056
RESID 77 (E): HA 4.175 4.175 4.625 -0.450
RESID 77 (E): CA 54.697 54.697 54.850 -0.153
RESID 77 (E): CB 34.100 34.100 33.327 0.773
RESID 78 (Q): N 118.401 118.401 118.946 -0.545
RESID 78 (Q): HA 4.697 4.697 4.797 -0.100
RESID 78 (Q): CA 53.933 53.933 54.048 -0.115
RESID 78 (Q): CB 31.842 31.842 31.680 0.162
RESID 79 (Y): N 116.069 116.069 116.537 -0.468
RESID 79 (Y): HA 4.850 4.850 5.059 -0.209
RESID 79 (Y): CA 55.999 55.999 54.726 1.273
RESID 79 (Y): CB 41.813 41.813 40.164 1.649
RESID 80 (H): N 119.747 119.747 119.189 0.558
RESID 80 (H): HA 5.173 5.173 4.672 0.501
RESID 80 (H): CA 55.121 55.121 55.540 -0.419
RESID 80 (H): CB 29.720 29.720 31.587 -1.867
RESID 81 (I): N 126.268 126.268 125.282 0.986
RESID 81 (I): HA 4.220 4.220 3.781 0.439
RESID 81 (I): CA 61.739 61.739 62.186 -0.447
RESID 81 (I): CB 38.354 38.354 36.459 1.895
RESID 82 (L): N 127.552 127.552 128.677 -1.125
RESID 82 (L): HA 4.094 4.094 4.158 -0.064
RESID 82 (L): CA 55.392 55.392 57.677 -2.285
RESID 82 (L): CB 43.115 43.115 42.578 0.537
RESID 83 (K): N 115.809 115.809 114.955 0.854
RESID 83 (K): HA 4.200 4.200 4.582 -0.382
RESID 83 (K): CA 55.693 55.693 55.095 0.598
RESID 83 (K): CB 36.922 36.922 36.004 0.918
RESID 84 (L): N 129.953 129.953 122.377 7.576
RESID 84 (L): HA 4.834 4.834 5.320 -0.486
RESID 84 (L): CA 53.614 53.614 53.520 0.094
RESID 84 (L): CB 43.767 43.767 46.273 -2.506
RESID 85 (T): N 119.648 119.648 111.953 7.695
RESID 85 (T): HA 4.897 4.897 4.953 -0.056
RESID 85 (T): CA 58.717 58.717 59.752 -1.035
RESID 85 (T): CB 72.356 72.356 71.583 0.773
RESID 86 (S): N 108.790 108.790 116.782 -7.992
RESID 86 (S): HA 4.165 4.165 4.231 -0.066
RESID 86 (S): CA 60.370 60.370 61.629 -1.259
RESID 86 (S): CB 63.258 63.258 62.909 0.349
RESID 87 (K): N 116.161 116.161 112.889 3.272
RESID 87 (K): HA 4.514 4.514 4.413 0.101
RESID 87 (K): CA 56.479 56.479 55.571 0.908
RESID 87 (K): CB 36.364 36.364 33.443 2.921
RESID 88 (E): N 119.485 119.485 120.671 -1.186
RESID 88 (E): HA 5.463 5.463 5.018 0.445
RESID 88 (E): CA 55.595 55.595 55.746 -0.151
RESID 88 (E): CB 35.601 35.601 33.988 1.613
RESID 89 (M): N 122.595 122.595 126.142 -3.547
RESID 89 (M): HA 4.940 4.940 5.024 -0.084
RESID 89 (M): CA 53.785 53.785 54.576 -0.791
RESID 89 (M): CB 36.210 36.210 36.323 -0.113
RESID 90 (K): N 124.449 124.449 127.081 -2.632
RESID 90 (K): HA 4.795 4.795 4.799 -0.004
RESID 90 (K): CA 55.353 55.353 55.011 0.342
RESID 90 (K): CB 36.763 36.763 33.271 3.492
RESID 91 (W): N 125.457 125.457 126.753 -1.296
RESID 91 (W): HA 5.514 5.514 4.971 0.543
RESID 91 (W): CA 52.510 52.510 55.606 -3.096
RESID 91 (W): CB 34.752 34.752 29.503 5.249
RESID 92 (E): N 123.111 123.111 125.943 -2.832
RESID 92 (E): HA 4.875 4.875 4.337 0.538
RESID 92 (E): C 176.109 176.109 176.888 -0.779
RESID 92 (E): CA 53.610 53.610 56.192 -2.582
RESID 92 (E): CB 33.384 33.384 31.803 1.581
RESID 93 (N): N 126.757 126.757 126.214 0.543
RESID 93 (N): HA 4.403 4.403 4.414 -0.011
RESID 93 (N): CA 54.992 54.992 56.732 -1.740
RESID 93 (N): CB 37.603 37.603 38.358 -0.755
RESID 94 (A): N 130.509 130.509 120.788 9.721
RESID 94 (A): HA 4.205 4.205 4.068 0.137
RESID 94 (A): CA 52.062 52.062 53.971 -1.909
RESID 94 (A): CB 19.010 19.010 16.963 2.047
RESID 95 (S): N 114.601 114.601 115.625 -1.024
RESID 95 (S): HA 4.545 4.545 4.767 -0.222
RESID 95 (S): CA 54.544 54.544 54.847 -0.303
RESID 95 (S): CB 63.081 63.081 63.801 -0.720
RESID 96 (P): HA 4.304 4.304 4.434 -0.130
RESID 96 (P): CA 64.589 64.589 64.032 0.557
RESID 96 (P): CB 32.258 32.258 31.989 0.269
RESID 97 (K): N 118.117 118.117 118.543 -0.426
RESID 97 (K): HA 4.148 4.148 4.209 -0.061
RESID 97 (K): CA 57.447 57.447 58.391 -0.944
RESID 97 (K): CB 31.991 31.991 31.852 0.139
RESID 98 (D): N 119.820 119.820 117.641 2.179
RESID 98 (D): HA 4.325 4.325 4.574 -0.249
RESID 98 (D): CA 54.598 54.598 54.796 -0.198
RESID 98 (D): CB 40.782 40.782 41.550 -0.768
RESID 99 (G): N 107.593 107.593 105.905 1.688
RESID 99 (G): CA 45.636 45.636 44.832 0.804
RESID 100 (N): N 119.859 119.859 119.209 0.650
RESID 100 (N): HA 4.720 4.720 4.727 -0.007
RESID 100 (N): C 175.832 175.832 174.541 1.291
RESID 100 (N): CA 53.853 53.853 53.672 0.181
RESID 100 (N): CB 38.772 38.772 39.502 -0.730
RESID 101 (S): N 117.380 117.380 115.555 1.825
RESID 101 (S): HA 4.533 4.533 4.629 -0.096
RESID 101 (S): C 175.075 175.075 172.666 2.409
RESID 101 (S): CA 57.658 57.658 57.772 -0.113
RESID 101 (S): CB 64.927 64.927 65.525 -0.598
RESID 102 (D): N 123.193 123.193 127.445 -4.252
RESID 102 (D): HA 4.606 4.606 5.260 -0.654
RESID 102 (D): C 177.297 177.297 175.977 1.320
RESID 102 (D): CA 55.558 55.558 52.843 2.715
RESID 102 (D): CB 40.668 40.668 40.994 -0.326
RESID 103 (K): N 117.188 117.188 123.110 -5.922
RESID 103 (K): HA 5.397 5.397 4.969 0.428
RESID 103 (K): CA 55.561 55.561 54.574 0.987
RESID 103 (K): CB 39.951 39.951 34.535 5.416
RESID 104 (R): N 122.088 122.088 117.755 4.333
RESID 104 (R): HA 4.808 4.808 4.645 0.163
RESID 104 (R): C 174.517 174.517 175.526 -1.009
RESID 104 (R): CA 55.684 55.684 55.058 0.626
RESID 104 (R): CB 33.949 33.949 31.134 2.815
RESID 105 (L): N 126.226 126.226 125.864 0.362
RESID 105 (L): HA 5.489 5.489 4.508 0.981
RESID 105 (L): CA 55.142 55.142 55.864 -0.722
RESID 105 (L): CB 45.852 45.852 41.683 4.169
RESID 106 (E): N 120.408 120.408 125.123 -4.715
RESID 106 (E): HA 5.345 5.345 4.715 0.630
RESID 106 (E): CA 54.248 54.248 55.290 -1.042
RESID 106 (E): CB 34.552 34.552 30.618 3.934
RESID 107 (K): N 127.864 127.864 116.881 10.983
RESID 107 (K): HA 3.474 3.474 3.449 0.025
RESID 107 (K): CA 56.904 56.904 57.445 -0.541
RESID 107 (K): CB 32.373 32.373 32.001 0.372
RESID 108 (Y): N 127.870 127.870 121.506 6.364
RESID 108 (Y): HA 4.441 4.441 4.660 -0.219
RESID 108 (Y): CA 57.519 57.519 57.288 0.231
RESID 108 (Y): CB 40.123 40.123 38.788 1.335
RESID 109 (N): N 123.534 123.534 128.145 -4.611
RESID 109 (N): HA 4.576 4.576 4.546 0.030
RESID 109 (N): CA 53.020 53.020 52.960 0.060
RESID 109 (N): CB 40.596 40.596 37.922 2.674
N HA C CA CB H
RESID 3 (E): 1.483 0.229 ----- -0.660 2.272 -----
RESID 4 (D): 0.971 -0.386 ----- 0.794 -0.570 -----
RESID 5 (D): 0.692 -0.171 ----- 0.293 -0.097 -----
RESID 6 (K): 1.761 -0.333 ----- 1.312 -2.334 -----
RESID 7 (V): -0.016 0.040 ----- -0.452 2.742 -----
RESID 8 (E): 2.505 0.214 ----- -2.236 -0.463 -----
RESID 9 (I): -1.057 -0.280 ----- -1.534 -1.559 -----
RESID 10 (P): ----- -0.012 ----- 0.647 0.521 -----
RESID 11 (Q): -5.032 -0.083 -1.394 -2.093 -0.121 -----
RESID 12 (L): -2.125 -0.335 ----- 0.585 0.970 -----
RESID 13 (V): -3.375 -0.484 ----- 2.278 0.569 -----
RESID 14 (G): 7.660 ----- ----- -0.678 ----- -----
RESID 15 (K): 1.831 0.642 ----- -1.144 1.438 -----
RESID 16 (W): 2.075 -0.021 ----- -0.644 2.370 -----
RESID 17 (I): -1.801 0.197 ----- -1.805 0.569 -----
RESID 18 (V): -2.032 -0.120 ----- 0.236 0.077 -----
RESID 19 (K): 7.118 0.220 ----- -2.211 2.261 -----
RESID 20 (E): -1.162 -0.175 ----- -0.719 1.152 -----
RESID 21 (P): ----- 0.150 ----- -0.198 2.317 -----
RESID 22 (V): 0.750 -0.269 ----- 1.859 -0.693 -----
RESID 23 (L): 0.150 -0.063 ----- -0.520 0.174 -----
RESID 24 (Q): -1.721 0.013 ----- -0.736 1.007 -----
RESID 25 (D): -0.858 -0.088 ----- 0.528 -0.016 -----
RESID 26 (D): -0.529 0.072 ----- -0.305 0.301 -----
RESID 27 (F): -0.275 -0.270 ----- 0.340 1.599 -----
RESID 28 (V): -1.675 -0.201 ----- 0.655 1.202 -----
RESID 29 (T): 5.337 0.211 ----- -0.049 -1.757 -----
RESID 30 (C): -0.418 0.122 ----- -0.618 1.952 -----
RESID 31 (Y): -3.960 0.166 ----- -0.718 3.749 -----
RESID 32 (T): -0.812 0.247 ----- 0.588 1.106 -----
RESID 33 (F): -3.206 0.195 ----- -0.358 1.086 -----
RESID 34 (N): 1.738 0.234 ----- 0.469 -0.566 -----
RESID 35 (A): 4.479 -0.123 ----- 0.218 -0.686 -----
RESID 36 (D): 2.243 -0.389 ----- -1.104 -0.646 -----
RESID 37 (K): -11.146 -1.162 ----- 2.047 -6.531 -----
RESID 38 (T): -1.640 0.179 ----- 0.103 1.176 -----
RESID 39 (Y): 1.337 0.205 ----- -0.252 1.227 -----
RESID 40 (E): -0.799 0.117 ----- -0.622 0.614 -----
RESID 41 (V): 1.055 0.585 ----- 0.108 -0.944 -----
RESID 42 (Y): 3.528 0.010 ----- -0.928 1.130 -----
RESID 43 (T): -0.792 0.564 ----- -0.106 -0.577 -----
RESID 44 (G): 0.254 ----- ----- 0.408 ----- -----
RESID 45 (S): 1.292 0.215 ----- -2.595 2.111 -----
RESID 46 (P): ----- -0.296 ----- 0.441 -0.482 -----
RESID 47 (L): -1.605 -0.217 ----- -0.559 -0.916 -----
RESID 48 (S): 1.536 -0.267 ----- 0.089 -0.911 -----
RESID 49 (N): 4.740 -0.027 ----- -0.052 0.155 -----
RESID 50 (G): -1.405 ----- ----- -0.335 ----- -----
RESID 51 (V): -1.807 -0.005 ----- -0.394 1.187 -----
RESID 52 (P): ----- 0.005 ----- 0.444 0.116 -----
RESID 53 (F): 3.202 -0.081 ----- 1.141 -1.534 -----
RESID 54 (R): 2.334 0.109 ----- 0.730 -0.563 -----
RESID 55 (G): 0.295 ----- ----- 0.432 ----- -----
RESID 56 (T): 1.277 0.671 ----- 0.438 0.892 -----
RESID 57 (Y): -1.619 0.999 ----- 0.115 1.958 -----
RESID 58 (I): -2.432 -0.185 ----- -0.452 1.431 -----
RESID 59 (I): 0.576 0.022 ----- -1.345 -1.235 -----
RESID 60 (S): 5.661 -0.002 ----- -0.841 -1.853 -----
RESID 61 (L): 5.382 -0.378 ----- 1.728 0.150 -----
RESID 62 (D): -2.792 -0.023 ----- 0.319 -0.242 -----
RESID 63 (E): -1.405 -0.154 ----- 0.584 2.348 -----
RESID 64 (K): -1.786 ----- ----- ----- ----- -----
RESID 65 (L): -1.470 0.461 ----- 0.107 1.324 -----
RESID 66 (I): 0.091 0.339 ----- -1.976 0.797 -----
RESID 67 (K): -2.796 -0.274 ----- 0.440 0.590 -----
RESID 68 (L): -1.509 0.171 ----- 0.216 -2.700 -----
RESID 69 (Y): -0.855 0.664 ----- -0.757 0.021 -----
RESID 70 (D): -2.568 -0.053 ----- -2.315 -0.043 -----
RESID 71 (K): -2.552 0.092 ----- -0.423 0.895 -----
RESID 72 (E): 1.420 -0.144 ----- 0.552 0.631 -----
RESID 73 (E): -6.015 -0.656 ----- 0.420 -1.360 -----
RESID 74 (H): 5.606 0.102 ----- 0.554 -0.881 -----
RESID 75 (C): 10.617 0.553 ----- -0.851 -1.085 -----
RESID 76 (T): 9.431 -0.285 ----- 0.402 -1.866 -----
RESID 77 (E): 0.056 -0.450 ----- -0.153 0.773 -----
RESID 78 (Q): -0.545 -0.100 ----- -0.115 0.162 -----
RESID 79 (Y): -0.468 -0.209 ----- 1.273 1.649 -----
RESID 80 (H): 0.558 0.501 ----- -0.419 -1.867 -----
RESID 81 (I): 0.986 0.439 ----- -0.447 1.895 -----
RESID 82 (L): -1.125 -0.064 ----- -2.285 0.537 -----
RESID 83 (K): 0.854 -0.382 ----- 0.598 0.918 -----
RESID 84 (L): 7.576 -0.486 ----- 0.094 -2.506 -----
RESID 85 (T): 7.695 -0.056 ----- -1.035 0.773 -----
RESID 86 (S): -7.992 -0.066 ----- -1.259 0.349 -----
RESID 87 (K): 3.272 0.101 ----- 0.908 2.921 -----
RESID 88 (E): -1.186 0.445 ----- -0.151 1.613 -----
RESID 89 (M): -3.547 -0.084 ----- -0.791 -0.113 -----
RESID 90 (K): -2.632 -0.004 ----- 0.342 3.492 -----
RESID 91 (W): -1.296 0.543 ----- -3.096 5.249 -----
RESID 92 (E): -2.832 0.538 -0.779 -2.582 1.581 -----
RESID 93 (N): 0.543 -0.011 ----- -1.740 -0.755 -----
RESID 94 (A): 9.721 0.137 ----- -1.909 2.047 -----
RESID 95 (S): -1.024 -0.222 ----- -0.303 -0.720 -----
RESID 96 (P): ----- -0.130 ----- 0.557 0.269 -----
RESID 97 (K): -0.426 -0.061 ----- -0.944 0.139 -----
RESID 98 (D): 2.179 -0.249 ----- -0.198 -0.768 -----
RESID 99 (G): 1.688 ----- ----- 0.804 ----- -----
RESID 100 (N): 0.650 -0.007 1.291 0.181 -0.730 -----
RESID 101 (S): 1.825 -0.096 2.409 -0.113 -0.598 -----
RESID 102 (D): -4.252 -0.654 1.320 2.715 -0.326 -----
RESID 103 (K): -5.922 0.428 ----- 0.987 5.416 -----
RESID 104 (R): 4.333 0.163 -1.009 0.626 2.815 -----
RESID 105 (L): 0.362 0.981 ----- -0.722 4.169 -----
RESID 106 (E): -4.715 0.630 ----- -1.042 3.934 -----
RESID 107 (K): 10.983 0.025 ----- -0.541 0.372 -----
RESID 108 (Y): 6.364 -0.219 ----- 0.231 1.335 -----
RESID 109 (N): -4.611 0.030 ----- 0.060 2.674 -----
DATA CS_STAT_INFO N RMS: 3.780 ppm Count: 102 Average Difference: -0.397 +/- 3.777 ppm
DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 102 Average Difference: -0.023 +/- 0.342 ppm
DATA CS_STAT_INFO C RMS: 1.459 ppm Count: 6 Average Difference: -0.306 +/- 1.563 ppm
DATA CS_STAT_INFO CA RMS: 1.063 ppm Count: 107 Average Difference: 0.201 +/- 1.049 ppm
DATA CS_STAT_INFO CB RMS: 1.787 ppm Count: 102 Average Difference: -0.513 +/- 1.721 ppm
DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
############################################################################
For conformer 2:
Atom Original Corrected SPARTA Difference
RESID 2 (D): HA 4.520 4.520 4.468 0.052
RESID 2 (D): CA 55.206 55.206 55.512 -0.306
RESID 2 (D): CB 41.225 41.225 41.259 -0.034
RESID 3 (E): N 119.869 119.869 117.223 2.646
RESID 3 (E): HA 4.199 4.199 4.225 -0.026
RESID 3 (E): CA 57.029 57.029 57.157 -0.128
RESID 3 (E): CB 29.820 29.820 28.692 1.128
RESID 4 (D): N 119.650 119.650 118.679 0.971
RESID 4 (D): HA 4.440 4.440 4.872 -0.432
RESID 4 (D): CA 55.118 55.118 53.916 1.202
RESID 4 (D): CB 41.245 41.245 42.259 -1.014
RESID 5 (D): N 119.339 119.339 119.678 -0.339
RESID 5 (D): HA 4.630 4.630 4.794 -0.164
RESID 5 (D): CA 53.761 53.761 53.890 -0.129
RESID 5 (D): CB 40.866 40.866 40.977 -0.112
RESID 6 (K): N 121.265 121.265 119.297 1.968
RESID 6 (K): HA 4.217 4.217 4.581 -0.364
RESID 6 (K): CA 56.109 56.109 55.072 1.036
RESID 6 (K): CB 33.916 33.916 36.553 -2.637
RESID 7 (V): N 122.743 122.743 124.451 -1.708
RESID 7 (V): HA 4.051 4.051 4.060 -0.009
RESID 7 (V): CA 62.504 62.504 62.676 -0.172
RESID 7 (V): CB 33.738 33.738 31.530 2.208
RESID 8 (E): N 129.254 129.254 126.325 2.929
RESID 8 (E): HA 4.604 4.604 4.361 0.243
RESID 8 (E): CA 54.083 54.083 55.979 -1.896
RESID 8 (E): CB 30.047 30.047 30.889 -0.842
RESID 9 (I): N 123.662 123.662 122.265 1.397
RESID 9 (I): HA 3.819 3.819 4.238 -0.419
RESID 9 (I): CA 63.426 63.426 63.160 0.266
RESID 9 (I): CB 34.840 34.840 35.426 -0.586
RESID 10 (P): HA 4.338 4.338 4.406 -0.068
RESID 10 (P): CA 65.786 65.786 64.222 1.563
RESID 10 (P): CB 31.859 31.859 31.481 0.378
RESID 11 (Q): N 112.602 112.602 116.986 -4.384
RESID 11 (Q): HA 4.222 4.222 4.288 -0.066
RESID 11 (Q): C 176.461 176.461 178.383 -1.922
RESID 11 (Q): CA 55.805 55.805 56.944 -1.139
RESID 11 (Q): CB 27.861 27.861 28.353 -0.492
RESID 12 (L): N 119.555 119.555 122.551 -2.996
RESID 12 (L): HA 3.908 3.908 4.189 -0.281
RESID 12 (L): CA 58.115 58.115 58.057 0.058
RESID 12 (L): CB 43.303 43.303 42.047 1.256
RESID 13 (V): N 112.720 112.720 114.863 -2.143
RESID 13 (V): HA 3.752 3.752 4.105 -0.353
RESID 13 (V): CA 64.717 64.717 63.307 1.410
RESID 13 (V): CB 32.029 32.029 31.023 1.006
RESID 14 (G): N 116.042 116.042 108.214 7.828
RESID 14 (G): CA 43.751 43.751 44.462 -0.711
RESID 15 (K): N 120.788 120.788 118.050 2.738
RESID 15 (K): HA 5.185 5.185 4.604 0.581
RESID 15 (K): CA 55.797 55.797 55.176 0.621
RESID 15 (K): CB 35.159 35.159 34.173 0.986
RESID 16 (W): N 123.983 123.983 119.448 4.535
RESID 16 (W): HA 4.915 4.915 4.946 -0.031
RESID 16 (W): CA 55.800 55.800 56.774 -0.974
RESID 16 (W): CB 34.179 34.179 33.552 0.627
RESID 17 (I): N 122.229 122.229 121.589 0.640
RESID 17 (I): HA 4.892 4.892 4.581 0.311
RESID 17 (I): CA 58.782 58.782 59.593 -0.811
RESID 17 (I): CB 40.584 40.584 41.321 -0.737
RESID 18 (V): N 126.326 126.326 124.751 1.575
RESID 18 (V): HA 3.841 3.841 4.371 -0.530
RESID 18 (V): CA 64.643 64.643 62.318 2.325
RESID 18 (V): CB 31.568 31.568 31.558 0.010
RESID 19 (K): N 129.061 129.061 121.858 7.203
RESID 19 (K): HA 4.456 4.456 4.347 0.109
RESID 19 (K): CA 54.524 54.524 56.175 -1.651
RESID 19 (K): CB 33.173 33.173 31.362 1.811
RESID 20 (E): N 118.305 118.305 119.438 -1.133
RESID 20 (E): HA 4.390 4.390 4.589 -0.199
RESID 20 (E): CA 54.118 54.118 54.216 -0.098
RESID 20 (E): CB 33.513 33.513 31.865 1.648
RESID 21 (P): HA 4.607 4.607 4.388 0.219
RESID 21 (P): CA 62.630 62.630 62.628 0.002
RESID 21 (P): CB 34.790 34.790 32.534 2.256
RESID 22 (V): N 119.998 119.998 118.980 1.018
RESID 22 (V): HA 4.017 4.017 3.934 0.083
RESID 22 (V): CA 62.374 62.374 62.695 -0.321
RESID 22 (V): CB 32.937 32.937 32.129 0.808
RESID 23 (L): N 128.343 128.343 126.495 1.848
RESID 23 (L): HA 4.447 4.447 4.460 -0.013
RESID 23 (L): CA 54.190 54.190 54.377 -0.187
RESID 23 (L): CB 42.828 42.828 42.556 0.272
RESID 24 (Q): N 117.971 117.971 119.989 -2.018
RESID 24 (Q): HA 4.260 4.260 4.155 0.105
RESID 24 (Q): CA 55.598 55.598 56.374 -0.776
RESID 24 (Q): CB 30.104 30.104 29.151 0.953
RESID 25 (D): N 117.501 117.501 118.409 -0.908
RESID 25 (D): HA 4.206 4.206 4.212 -0.006
RESID 25 (D): CA 55.769 55.769 55.220 0.549
RESID 25 (D): CB 39.962 39.962 40.126 -0.164
RESID 26 (D): N 112.782 112.782 113.752 -0.970
RESID 26 (D): HA 4.335 4.335 4.287 0.048
RESID 26 (D): CA 55.159 55.159 55.673 -0.514
RESID 26 (D): CB 39.737 39.737 39.708 0.029
RESID 27 (F): N 118.623 118.623 118.303 0.320
RESID 27 (F): HA 4.427 4.427 4.301 0.126
RESID 27 (F): CA 58.011 58.011 57.496 0.515
RESID 27 (F): CB 40.533 40.533 39.438 1.095
RESID 28 (V): N 119.117 119.117 120.567 -1.450
RESID 28 (V): HA 4.500 4.500 4.311 0.189
RESID 28 (V): CA 60.900 60.900 61.010 -0.110
RESID 28 (V): CB 36.175 36.175 35.262 0.913
RESID 29 (T): N 124.304 124.304 120.904 3.400
RESID 29 (T): HA 5.212 5.212 4.999 0.213
RESID 29 (T): CA 62.051 62.051 61.093 0.958
RESID 29 (T): CB 70.541 70.541 71.523 -0.982
RESID 30 (C): N 123.969 123.969 121.020 2.949
RESID 30 (C): HA 5.581 5.581 5.545 0.036
RESID 30 (C): CA 56.066 56.066 55.784 0.282
RESID 30 (C): CB 31.010 31.010 31.904 -0.893
RESID 31 (Y): N 125.131 125.131 117.171 7.960
RESID 31 (Y): HA 5.165 5.165 5.227 -0.062
RESID 31 (Y): CA 57.270 57.270 56.694 0.576
RESID 31 (Y): CB 43.631 43.631 42.968 0.663
RESID 32 (T): N 118.682 118.682 118.746 -0.064
RESID 32 (T): HA 5.122 5.122 4.840 0.282
RESID 32 (T): CA 61.828 61.828 61.567 0.261
RESID 32 (T): CB 70.848 70.848 69.582 1.266
RESID 33 (F): N 123.161 123.161 126.004 -2.843
RESID 33 (F): HA 4.844 4.844 4.529 0.315
RESID 33 (F): CA 57.983 57.983 58.850 -0.867
RESID 33 (F): CB 40.905 40.905 39.452 1.453
RESID 34 (N): N 119.699 119.699 120.368 -0.669
RESID 34 (N): HA 5.355 5.355 4.947 0.408
RESID 34 (N): CA 52.483 52.483 52.023 0.460
RESID 34 (N): CB 41.443 41.443 41.357 0.086
RESID 35 (A): N 128.044 128.044 122.643 5.401
RESID 35 (A): HA 4.167 4.167 4.240 -0.073
RESID 35 (A): CA 54.814 54.814 54.483 0.331
RESID 35 (A): CB 18.405 18.405 19.024 -0.619
RESID 36 (D): N 116.944 116.944 114.355 2.589
RESID 36 (D): HA 4.437 4.437 4.865 -0.428
RESID 36 (D): CA 53.395 53.395 54.506 -1.111
RESID 36 (D): CB 39.512 39.512 41.029 -1.517
RESID 37 (K): N 108.202 108.202 119.923 -11.721
RESID 37 (K): HA 3.264 3.264 4.699 -1.435
RESID 37 (K): CA 59.074 59.074 57.826 1.248
RESID 37 (K): CB 27.597 27.597 34.367 -6.770
RESID 38 (T): N 107.877 107.877 111.159 -3.282
RESID 38 (T): HA 5.403 5.403 4.805 0.598
RESID 38 (T): CA 61.011 61.011 61.209 -0.198
RESID 38 (T): CB 72.829 72.829 69.887 2.942
RESID 39 (Y): N 117.837 117.837 118.403 -0.566
RESID 39 (Y): HA 5.714 5.714 5.112 0.602
RESID 39 (Y): CA 55.742 55.742 55.741 0.001
RESID 39 (Y): CB 43.579 43.579 41.644 1.935
RESID 40 (E): N 118.677 118.677 120.018 -1.341
RESID 40 (E): HA 5.253 5.253 4.910 0.343
RESID 40 (E): CA 54.059 54.059 54.551 -0.492
RESID 40 (E): CB 34.955 34.955 33.658 1.296
RESID 41 (V): N 121.838 121.838 121.585 0.253
RESID 41 (V): HA 5.159 5.159 4.944 0.215
RESID 41 (V): CA 59.540 59.540 59.632 -0.092
RESID 41 (V): CB 35.324 35.324 36.250 -0.926
RESID 42 (Y): N 126.740 126.740 122.089 4.651
RESID 42 (Y): HA 4.815 4.815 5.044 -0.229
RESID 42 (Y): CA 56.841 56.841 55.431 1.410
RESID 42 (Y): CB 42.293 42.293 40.314 1.979
RESID 43 (T): N 122.111 122.111 117.066 5.045
RESID 43 (T): HA 5.126 5.126 4.665 0.461
RESID 43 (T): CA 60.915 60.915 61.345 -0.430
RESID 43 (T): CB 70.667 70.667 70.793 -0.126
RESID 44 (G): N 112.123 112.123 115.916 -3.793
RESID 44 (G): CA 45.038 45.038 44.441 0.596
RESID 45 (S): N 118.181 118.181 119.953 -1.772
RESID 45 (S): HA 4.736 4.736 4.540 0.196
RESID 45 (S): CA 55.721 55.721 57.855 -2.135
RESID 45 (S): CB 64.234 64.234 65.443 -1.209
RESID 46 (P): HA 4.278 4.278 4.359 -0.081
RESID 46 (P): CA 64.903 64.903 64.155 0.748
RESID 46 (P): CB 32.100 32.100 32.217 -0.117
RESID 47 (L): N 115.053 115.053 118.496 -3.443
RESID 47 (L): HA 4.276 4.276 4.223 0.053
RESID 47 (L): CA 54.820 54.820 56.434 -1.614
RESID 47 (L): CB 42.497 42.497 42.244 0.253
RESID 48 (S): N 114.930 114.930 109.754 5.176
RESID 48 (S): HA 4.418 4.418 4.549 -0.131
RESID 48 (S): CA 57.896 57.896 57.456 0.440
RESID 48 (S): CB 64.328 64.328 64.522 -0.194
RESID 49 (N): N 121.801 121.801 120.863 0.938
RESID 49 (N): HA 4.683 4.683 4.854 -0.171
RESID 49 (N): CA 53.247 53.247 52.763 0.484
RESID 49 (N): CB 39.147 39.147 36.135 3.012
RESID 50 (G): N 108.685 108.685 110.464 -1.779
RESID 50 (G): CA 45.049 45.049 46.560 -1.511
RESID 51 (V): N 121.162 121.162 121.053 0.109
RESID 51 (V): HA 4.394 4.394 4.411 -0.017
RESID 51 (V): CA 59.658 59.658 59.904 -0.246
RESID 51 (V): CB 33.484 33.484 32.138 1.346
RESID 52 (P): HA 4.661 4.661 4.576 0.085
RESID 52 (P): CA 62.893 62.893 62.065 0.828
RESID 52 (P): CB 32.896 32.896 32.646 0.250
RESID 53 (F): N 123.537 123.537 121.073 2.464
RESID 53 (F): HA 4.578 4.578 4.478 0.100
RESID 53 (F): CA 57.762 57.762 57.786 -0.024
RESID 53 (F): CB 40.652 40.652 41.343 -0.691
RESID 54 (R): N 124.570 124.570 120.475 4.095
RESID 54 (R): HA 4.894 4.894 5.146 -0.252
RESID 54 (R): CA 54.601 54.601 53.595 1.006
RESID 54 (R): CB 33.401 33.401 33.753 -0.352
RESID 55 (G): N 107.998 107.998 108.418 -0.420
RESID 55 (G): CA 45.542 45.542 45.630 -0.088
RESID 56 (T): N 114.021 114.021 117.256 -3.235
RESID 56 (T): HA 5.777 5.777 5.113 0.664
RESID 56 (T): CA 60.409 60.409 60.923 -0.514
RESID 56 (T): CB 72.641 72.641 71.701 0.940
RESID 57 (Y): N 115.684 115.684 120.770 -5.086
RESID 57 (Y): HA 6.256 6.256 5.665 0.591
RESID 57 (Y): CA 55.645 55.645 55.250 0.395
RESID 57 (Y): CB 43.352 43.352 41.563 1.789
RESID 58 (I): N 118.048 118.048 120.497 -2.449
RESID 58 (I): HA 4.355 4.355 4.139 0.216
RESID 58 (I): CA 60.009 60.009 60.309 -0.300
RESID 58 (I): CB 42.925 42.925 42.263 0.662
RESID 59 (I): N 124.887 124.887 123.960 0.927
RESID 59 (I): HA 5.004 5.004 4.904 0.100
RESID 59 (I): CA 58.275 58.275 59.608 -1.333
RESID 59 (I): CB 40.709 40.709 41.962 -1.253
RESID 60 (S): N 122.768 122.768 122.244 0.524
RESID 60 (S): HA 4.835 4.835 4.571 0.264
RESID 60 (S): CA 55.735 55.735 58.371 -2.636
RESID 60 (S): CB 63.250 63.250 64.008 -0.758
RESID 61 (L): N 129.303 129.303 120.128 9.175
RESID 61 (L): HA 3.846 3.846 4.457 -0.611
RESID 61 (L): CA 58.659 58.659 55.144 3.515
RESID 61 (L): CB 41.962 41.962 42.094 -0.132
RESID 62 (D): N 118.454 118.454 120.128 -1.674
RESID 62 (D): HA 4.303 4.303 4.538 -0.235
RESID 62 (D): CA 57.114 57.114 56.114 1.000
RESID 62 (D): CB 40.178 40.178 41.356 -1.178
RESID 63 (E): N 115.083 115.083 118.196 -3.113
RESID 63 (E): HA 4.231 4.231 4.387 -0.156
RESID 63 (E): CA 55.915 55.915 56.313 -0.398
RESID 63 (E): CB 31.398 31.398 30.764 0.635
RESID 64 (K): N 117.578 117.578 120.363 -2.785
RESID 65 (L): N 119.527 119.527 123.554 -4.027
RESID 65 (L): HA 5.150 5.150 4.632 0.518
RESID 65 (L): CA 53.355 53.355 54.281 -0.925
RESID 65 (L): CB 47.627 47.627 45.533 2.094
RESID 66 (I): N 123.527 123.527 127.600 -4.073
RESID 66 (I): HA 5.003 5.003 4.872 0.131
RESID 66 (I): CA 58.348 58.348 59.731 -1.383
RESID 66 (I): CB 42.093 42.093 40.147 1.946
RESID 67 (K): N 125.168 125.168 127.070 -1.902
RESID 67 (K): HA 4.407 4.407 5.071 -0.664
RESID 67 (K): CA 55.282 55.282 54.317 0.965
RESID 67 (K): CB 36.248 36.248 36.637 -0.389
RESID 68 (L): N 123.218 123.218 120.345 2.873
RESID 68 (L): HA 4.798 4.798 5.182 -0.384
RESID 68 (L): CA 54.830 54.830 53.052 1.778
RESID 68 (L): CB 40.826 40.826 43.784 -2.958
RESID 69 (Y): N 119.751 119.751 120.430 -0.679
RESID 69 (Y): HA 5.424 5.424 4.836 0.588
RESID 69 (Y): CA 57.166 57.166 57.615 -0.450
RESID 69 (Y): CB 42.319 42.319 42.670 -0.352
RESID 70 (D): N 120.335 120.335 123.886 -3.551
RESID 70 (D): HA 5.042 5.042 5.428 -0.386
RESID 70 (D): CA 52.428 52.428 53.423 -0.995
RESID 70 (D): CB 42.210 42.210 42.932 -0.722
RESID 71 (K): N 117.975 117.975 118.747 -0.772
RESID 71 (K): HA 4.205 4.205 4.097 0.108
RESID 71 (K): CA 58.189 58.189 58.985 -0.796
RESID 71 (K): CB 32.224 32.224 31.744 0.480
RESID 72 (E): N 119.779 119.779 118.178 1.601
RESID 72 (E): HA 4.276 4.276 4.345 -0.069
RESID 72 (E): CA 55.823 55.823 55.311 0.512
RESID 72 (E): CB 29.639 29.639 28.981 0.658
RESID 73 (E): N 112.572 112.572 115.506 -2.934
RESID 73 (E): HA 3.606 3.606 4.325 -0.719
RESID 73 (E): CA 58.091 58.091 57.966 0.125
RESID 73 (E): CB 26.900 26.900 27.471 -0.571
RESID 74 (H): N 118.561 118.561 114.986 3.575
RESID 74 (H): HA 4.872 4.872 4.670 0.202
RESID 74 (H): CA 54.491 54.491 53.988 0.503
RESID 74 (H): CB 28.650 28.650 27.455 1.195
RESID 75 (C): N 126.459 126.459 116.521 9.938
RESID 75 (C): HA 4.050 4.050 3.136 0.914
RESID 75 (C): CA 58.539 58.539 59.508 -0.969
RESID 75 (C): CB 26.305 26.305 27.772 -1.467
RESID 76 (T): N 123.868 123.868 113.810 10.058
RESID 76 (T): HA 4.115 4.115 4.310 -0.195
RESID 76 (T): CA 62.701 62.701 62.441 0.260
RESID 76 (T): CB 68.451 68.451 69.570 -1.119
RESID 77 (E): N 120.185 120.185 121.090 -0.905
RESID 77 (E): HA 4.175 4.175 4.561 -0.386
RESID 77 (E): CA 54.697 54.697 55.438 -0.741
RESID 77 (E): CB 34.100 34.100 34.381 -0.281
RESID 78 (Q): N 118.401 118.401 120.125 -1.724
RESID 78 (Q): HA 4.697 4.697 4.981 -0.284
RESID 78 (Q): CA 53.933 53.933 54.841 -0.908
RESID 78 (Q): CB 31.842 31.842 29.814 2.028
RESID 79 (Y): N 116.069 116.069 121.901 -5.832
RESID 79 (Y): HA 4.850 4.850 5.021 -0.171
RESID 79 (Y): CA 55.999 55.999 56.453 -0.454
RESID 79 (Y): CB 41.813 41.813 40.931 0.882
RESID 80 (H): N 119.747 119.747 120.124 -0.377
RESID 80 (H): HA 5.173 5.173 4.607 0.566
RESID 80 (H): CA 55.121 55.121 55.400 -0.279
RESID 80 (H): CB 29.720 29.720 30.744 -1.024
RESID 81 (I): N 126.268 126.268 128.291 -2.023
RESID 81 (I): HA 4.220 4.220 3.419 0.801
RESID 81 (I): CA 61.739 61.739 61.641 0.098
RESID 81 (I): CB 38.354 38.354 35.655 2.699
RESID 82 (L): N 127.552 127.552 127.902 -0.350
RESID 82 (L): HA 4.094 4.094 4.116 -0.022
RESID 82 (L): CA 55.392 55.392 57.358 -1.966
RESID 82 (L): CB 43.115 43.115 42.424 0.691
RESID 83 (K): N 115.809 115.809 113.903 1.906
RESID 83 (K): HA 4.200 4.200 4.586 -0.386
RESID 83 (K): CA 55.693 55.693 55.246 0.447
RESID 83 (K): CB 36.922 36.922 36.868 0.054
RESID 84 (L): N 129.953 129.953 120.530 9.423
RESID 84 (L): HA 4.834 4.834 5.315 -0.481
RESID 84 (L): CA 53.614 53.614 53.754 -0.140
RESID 84 (L): CB 43.767 43.767 46.109 -2.342
RESID 85 (T): N 119.648 119.648 113.213 6.435
RESID 85 (T): HA 4.897 4.897 5.078 -0.181
RESID 85 (T): CA 58.717 58.717 60.002 -1.285
RESID 85 (T): CB 72.356 72.356 71.742 0.614
RESID 86 (S): N 108.790 108.790 115.476 -6.686
RESID 86 (S): HA 4.165 4.165 4.148 0.017
RESID 86 (S): CA 60.370 60.370 61.462 -1.092
RESID 86 (S): CB 63.258 63.258 63.406 -0.148
RESID 87 (K): N 116.161 116.161 115.680 0.481
RESID 87 (K): HA 4.514 4.514 4.377 0.137
RESID 87 (K): CA 56.479 56.479 56.000 0.479
RESID 87 (K): CB 36.364 36.364 35.072 1.292
RESID 88 (E): N 119.485 119.485 120.645 -1.160
RESID 88 (E): HA 5.463 5.463 4.732 0.731
RESID 88 (E): CA 55.595 55.595 55.948 -0.353
RESID 88 (E): CB 35.601 35.601 32.847 2.754
RESID 89 (M): N 122.595 122.595 123.529 -0.934
RESID 89 (M): HA 4.940 4.940 4.850 0.090
RESID 89 (M): CA 53.785 53.785 54.602 -0.817
RESID 89 (M): CB 36.210 36.210 36.019 0.191
RESID 90 (K): N 124.449 124.449 127.421 -2.972
RESID 90 (K): HA 4.795 4.795 4.798 -0.003
RESID 90 (K): CA 55.353 55.353 55.358 -0.005
RESID 90 (K): CB 36.763 36.763 32.845 3.918
RESID 91 (W): N 125.457 125.457 125.380 0.077
RESID 91 (W): HA 5.514 5.514 4.945 0.569
RESID 91 (W): CA 52.510 52.510 55.952 -3.442
RESID 91 (W): CB 34.752 34.752 29.844 4.908
RESID 92 (E): N 123.111 123.111 125.233 -2.122
RESID 92 (E): HA 4.875 4.875 4.352 0.523
RESID 92 (E): C 176.109 176.109 177.158 -1.049
RESID 92 (E): CA 53.610 53.610 55.909 -2.299
RESID 92 (E): CB 33.384 33.384 32.239 1.145
RESID 93 (N): N 126.757 126.757 121.093 5.664
RESID 93 (N): HA 4.403 4.403 4.516 -0.113
RESID 93 (N): CA 54.992 54.992 56.967 -1.975
RESID 93 (N): CB 37.603 37.603 38.359 -0.756
RESID 94 (A): N 130.509 130.509 118.582 11.927
RESID 94 (A): HA 4.205 4.205 3.900 0.305
RESID 94 (A): CA 52.062 52.062 53.866 -1.804
RESID 94 (A): CB 19.010 19.010 17.603 1.407
RESID 95 (S): N 114.601 114.601 114.727 -0.126
RESID 95 (S): HA 4.545 4.545 4.946 -0.401
RESID 95 (S): CA 54.544 54.544 54.313 0.230
RESID 95 (S): CB 63.081 63.081 63.580 -0.499
RESID 96 (P): HA 4.304 4.304 4.425 -0.121
RESID 96 (P): CA 64.589 64.589 64.232 0.357
RESID 96 (P): CB 32.258 32.258 32.044 0.214
RESID 97 (K): N 118.117 118.117 118.451 -0.334
RESID 97 (K): HA 4.148 4.148 4.075 0.073
RESID 97 (K): CA 57.447 57.447 58.511 -1.063
RESID 97 (K): CB 31.991 31.991 32.142 -0.151
RESID 98 (D): N 119.820 119.820 117.059 2.761
RESID 98 (D): HA 4.325 4.325 4.464 -0.139
RESID 98 (D): CA 54.598 54.598 55.293 -0.695
RESID 98 (D): CB 40.782 40.782 41.746 -0.964
RESID 99 (G): N 107.593 107.593 106.694 0.899
RESID 99 (G): CA 45.636 45.636 44.867 0.770
RESID 100 (N): N 119.859 119.859 118.908 0.951
RESID 100 (N): HA 4.720 4.720 4.788 -0.068
RESID 100 (N): C 175.832 175.832 174.790 1.042
RESID 100 (N): CA 53.853 53.853 52.039 1.814
RESID 100 (N): CB 38.772 38.772 39.930 -1.158
RESID 101 (S): N 117.380 117.380 114.410 2.970
RESID 101 (S): HA 4.533 4.533 4.742 -0.209
RESID 101 (S): C 175.075 175.075 173.944 1.131
RESID 101 (S): CA 57.658 57.658 57.380 0.278
RESID 101 (S): CB 64.927 64.927 65.814 -0.887
RESID 102 (D): N 123.193 123.193 124.813 -1.620
RESID 102 (D): HA 4.606 4.606 5.111 -0.505
RESID 102 (D): C 177.297 177.297 176.135 1.162
RESID 102 (D): CA 55.558 55.558 52.485 3.073
RESID 102 (D): CB 40.668 40.668 39.638 1.030
RESID 103 (K): N 117.188 117.188 118.879 -1.691
RESID 103 (K): HA 5.397 5.397 4.483 0.914
RESID 103 (K): CA 55.561 55.561 55.229 0.332
RESID 103 (K): CB 39.951 39.951 33.827 6.124
RESID 104 (R): N 122.088 122.088 119.044 3.044
RESID 104 (R): HA 4.808 4.808 4.867 -0.059
RESID 104 (R): C 174.517 174.517 175.307 -0.790
RESID 104 (R): CA 55.684 55.684 55.173 0.511
RESID 104 (R): CB 33.949 33.949 31.588 2.361
RESID 105 (L): N 126.226 126.226 125.825 0.401
RESID 105 (L): HA 5.489 5.489 4.576 0.913
RESID 105 (L): CA 55.142 55.142 55.003 0.139
RESID 105 (L): CB 45.852 45.852 42.417 3.435
RESID 106 (E): N 120.408 120.408 122.752 -2.344
RESID 106 (E): HA 5.345 5.345 4.671 0.674
RESID 106 (E): CA 54.248 54.248 55.467 -1.219
RESID 106 (E): CB 34.552 34.552 29.201 5.351
RESID 107 (K): N 127.864 127.864 116.334 11.530
RESID 107 (K): HA 3.474 3.474 3.488 -0.014
RESID 107 (K): CA 56.904 56.904 57.105 -0.201
RESID 107 (K): CB 32.373 32.373 31.978 0.395
RESID 108 (Y): N 127.870 127.870 122.078 5.792
RESID 108 (Y): HA 4.441 4.441 4.537 -0.096
RESID 108 (Y): CA 57.519 57.519 57.889 -0.370
RESID 108 (Y): CB 40.123 40.123 38.874 1.249
RESID 109 (N): N 123.534 123.534 127.739 -4.205
RESID 109 (N): HA 4.576 4.576 4.658 -0.082
RESID 109 (N): CA 53.020 53.020 53.650 -0.630
RESID 109 (N): CB 40.596 40.596 37.473 3.123
N HA C CA CB H
RESID 3 (E): 2.646 -0.026 ----- -0.128 1.128 -----
RESID 4 (D): 0.971 -0.432 ----- 1.202 -1.014 -----
RESID 5 (D): -0.339 -0.164 ----- -0.129 -0.112 -----
RESID 6 (K): 1.968 -0.364 ----- 1.036 -2.637 -----
RESID 7 (V): -1.708 -0.009 ----- -0.172 2.208 -----
RESID 8 (E): 2.929 0.243 ----- -1.896 -0.842 -----
RESID 9 (I): 1.397 -0.419 ----- 0.266 -0.586 -----
RESID 10 (P): ----- -0.068 ----- 1.563 0.378 -----
RESID 11 (Q): -4.384 -0.066 -1.922 -1.139 -0.492 -----
RESID 12 (L): -2.996 -0.281 ----- 0.058 1.256 -----
RESID 13 (V): -2.143 -0.353 ----- 1.410 1.006 -----
RESID 14 (G): 7.828 ----- ----- -0.711 ----- -----
RESID 15 (K): 2.738 0.581 ----- 0.621 0.986 -----
RESID 16 (W): 4.535 -0.031 ----- -0.974 0.627 -----
RESID 17 (I): 0.640 0.311 ----- -0.811 -0.737 -----
RESID 18 (V): 1.575 -0.530 ----- 2.325 0.010 -----
RESID 19 (K): 7.203 0.109 ----- -1.651 1.811 -----
RESID 20 (E): -1.133 -0.199 ----- -0.098 1.648 -----
RESID 21 (P): ----- 0.219 ----- 0.002 2.256 -----
RESID 22 (V): 1.018 0.083 ----- -0.321 0.808 -----
RESID 23 (L): 1.848 -0.013 ----- -0.187 0.272 -----
RESID 24 (Q): -2.018 0.105 ----- -0.776 0.953 -----
RESID 25 (D): -0.908 -0.006 ----- 0.549 -0.164 -----
RESID 26 (D): -0.970 0.048 ----- -0.514 0.029 -----
RESID 27 (F): 0.320 0.126 ----- 0.515 1.095 -----
RESID 28 (V): -1.450 0.189 ----- -0.110 0.913 -----
RESID 29 (T): 3.400 0.213 ----- 0.958 -0.982 -----
RESID 30 (C): 2.949 0.036 ----- 0.282 -0.893 -----
RESID 31 (Y): 7.960 -0.062 ----- 0.576 0.663 -----
RESID 32 (T): -0.064 0.282 ----- 0.261 1.266 -----
RESID 33 (F): -2.843 0.315 ----- -0.867 1.453 -----
RESID 34 (N): -0.669 0.408 ----- 0.460 0.086 -----
RESID 35 (A): 5.401 -0.073 ----- 0.331 -0.619 -----
RESID 36 (D): 2.589 -0.428 ----- -1.111 -1.517 -----
RESID 37 (K): -11.721 -1.435 ----- 1.248 -6.770 -----
RESID 38 (T): -3.282 0.598 ----- -0.198 2.942 -----
RESID 39 (Y): -0.566 0.602 ----- 0.001 1.935 -----
RESID 40 (E): -1.341 0.343 ----- -0.492 1.296 -----
RESID 41 (V): 0.253 0.215 ----- -0.092 -0.926 -----
RESID 42 (Y): 4.651 -0.229 ----- 1.410 1.979 -----
RESID 43 (T): 5.045 0.461 ----- -0.430 -0.126 -----
RESID 44 (G): -3.793 ----- ----- 0.596 ----- -----
RESID 45 (S): -1.772 0.196 ----- -2.135 -1.209 -----
RESID 46 (P): ----- -0.081 ----- 0.748 -0.117 -----
RESID 47 (L): -3.443 0.053 ----- -1.614 0.253 -----
RESID 48 (S): 5.176 -0.131 ----- 0.440 -0.194 -----
RESID 49 (N): 0.938 -0.171 ----- 0.484 3.012 -----
RESID 50 (G): -1.779 ----- ----- -1.511 ----- -----
RESID 51 (V): 0.109 -0.017 ----- -0.246 1.346 -----
RESID 52 (P): ----- 0.085 ----- 0.828 0.250 -----
RESID 53 (F): 2.464 0.100 ----- -0.024 -0.691 -----
RESID 54 (R): 4.095 -0.252 ----- 1.006 -0.352 -----
RESID 55 (G): -0.420 ----- ----- -0.088 ----- -----
RESID 56 (T): -3.235 0.664 ----- -0.514 0.940 -----
RESID 57 (Y): -5.086 0.591 ----- 0.395 1.789 -----
RESID 58 (I): -2.449 0.216 ----- -0.300 0.662 -----
RESID 59 (I): 0.927 0.100 ----- -1.333 -1.253 -----
RESID 60 (S): 0.524 0.264 ----- -2.636 -0.758 -----
RESID 61 (L): 9.175 -0.611 ----- 3.515 -0.132 -----
RESID 62 (D): -1.674 -0.235 ----- 1.000 -1.178 -----
RESID 63 (E): -3.113 -0.156 ----- -0.398 0.635 -----
RESID 64 (K): -2.785 ----- ----- ----- ----- -----
RESID 65 (L): -4.027 0.518 ----- -0.925 2.094 -----
RESID 66 (I): -4.073 0.131 ----- -1.383 1.946 -----
RESID 67 (K): -1.902 -0.664 ----- 0.965 -0.389 -----
RESID 68 (L): 2.873 -0.384 ----- 1.778 -2.958 -----
RESID 69 (Y): -0.679 0.588 ----- -0.450 -0.352 -----
RESID 70 (D): -3.551 -0.386 ----- -0.995 -0.722 -----
RESID 71 (K): -0.772 0.108 ----- -0.796 0.480 -----
RESID 72 (E): 1.601 -0.069 ----- 0.512 0.658 -----
RESID 73 (E): -2.934 -0.719 ----- 0.125 -0.571 -----
RESID 74 (H): 3.575 0.202 ----- 0.503 1.195 -----
RESID 75 (C): 9.938 0.914 ----- -0.969 -1.467 -----
RESID 76 (T): 10.058 -0.195 ----- 0.260 -1.119 -----
RESID 77 (E): -0.905 -0.386 ----- -0.741 -0.281 -----
RESID 78 (Q): -1.724 -0.284 ----- -0.908 2.028 -----
RESID 79 (Y): -5.832 -0.171 ----- -0.454 0.882 -----
RESID 80 (H): -0.377 0.566 ----- -0.279 -1.024 -----
RESID 81 (I): -2.023 0.801 ----- 0.098 2.699 -----
RESID 82 (L): -0.350 -0.022 ----- -1.966 0.691 -----
RESID 83 (K): 1.906 -0.386 ----- 0.447 0.054 -----
RESID 84 (L): 9.423 -0.481 ----- -0.140 -2.342 -----
RESID 85 (T): 6.435 -0.181 ----- -1.285 0.614 -----
RESID 86 (S): -6.686 0.017 ----- -1.092 -0.148 -----
RESID 87 (K): 0.481 0.137 ----- 0.479 1.292 -----
RESID 88 (E): -1.160 0.731 ----- -0.353 2.754 -----
RESID 89 (M): -0.934 0.090 ----- -0.817 0.191 -----
RESID 90 (K): -2.972 -0.003 ----- -0.005 3.918 -----
RESID 91 (W): 0.077 0.569 ----- -3.442 4.908 -----
RESID 92 (E): -2.122 0.523 -1.049 -2.299 1.145 -----
RESID 93 (N): 5.664 -0.113 ----- -1.975 -0.756 -----
RESID 94 (A): 11.927 0.305 ----- -1.804 1.407 -----
RESID 95 (S): -0.126 -0.401 ----- 0.230 -0.499 -----
RESID 96 (P): ----- -0.121 ----- 0.357 0.214 -----
RESID 97 (K): -0.334 0.073 ----- -1.063 -0.151 -----
RESID 98 (D): 2.761 -0.139 ----- -0.695 -0.964 -----
RESID 99 (G): 0.899 ----- ----- 0.770 ----- -----
RESID 100 (N): 0.951 -0.068 1.042 1.814 -1.158 -----
RESID 101 (S): 2.970 -0.209 1.131 0.278 -0.887 -----
RESID 102 (D): -1.620 -0.505 1.162 3.073 1.030 -----
RESID 103 (K): -1.691 0.914 ----- 0.332 6.124 -----
RESID 104 (R): 3.044 -0.059 -0.790 0.511 2.361 -----
RESID 105 (L): 0.401 0.913 ----- 0.139 3.435 -----
RESID 106 (E): -2.344 0.674 ----- -1.219 5.351 -----
RESID 107 (K): 11.530 -0.014 ----- -0.201 0.395 -----
RESID 108 (Y): 5.792 -0.096 ----- -0.370 1.249 -----
RESID 109 (N): -4.205 -0.082 ----- -0.630 3.123 -----
DATA CS_STAT_INFO N RMS: 4.069 ppm Count: 102 Average Difference: -0.629 +/- 4.040 ppm
DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 102 Average Difference: -0.035 +/- 0.389 ppm
DATA CS_STAT_INFO C RMS: 1.234 ppm Count: 6 Average Difference: 0.071 +/- 1.349 ppm
DATA CS_STAT_INFO CA RMS: 1.098 ppm Count: 107 Average Difference: 0.135 +/- 1.095 ppm
DATA CS_STAT_INFO CB RMS: 1.785 ppm Count: 102 Average Difference: -0.490 +/- 1.725 ppm
DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
############################################################################
For conformer 3:
Atom Original Corrected SPARTA Difference
RESID 2 (D): HA 4.520 4.520 4.597 -0.077
RESID 2 (D): CA 55.206 55.206 55.547 -0.341
RESID 2 (D): CB 41.225 41.225 41.815 -0.590
RESID 3 (E): N 119.869 119.869 119.547 0.322
RESID 3 (E): HA 4.199 4.199 4.455 -0.256
RESID 3 (E): CA 57.029 57.029 57.011 0.018
RESID 3 (E): CB 29.820 29.820 30.605 -0.785
RESID 4 (D): N 119.650 119.650 123.717 -4.067
RESID 4 (D): HA 4.440 4.440 4.738 -0.298
RESID 4 (D): CA 55.118 55.118 54.485 0.633
RESID 4 (D): CB 41.245 41.245 41.282 -0.037
RESID 5 (D): N 119.339 119.339 118.774 0.565
RESID 5 (D): HA 4.630 4.630 4.703 -0.073
RESID 5 (D): CA 53.761 53.761 53.925 -0.164
RESID 5 (D): CB 40.866 40.866 41.711 -0.845
RESID 6 (K): N 121.265 121.265 119.351 1.914
RESID 6 (K): HA 4.217 4.217 4.472 -0.255
RESID 6 (K): CA 56.109 56.109 55.309 0.799
RESID 6 (K): CB 33.916 33.916 34.796 -0.880
RESID 7 (V): N 122.743 122.743 124.324 -1.581
RESID 7 (V): HA 4.051 4.051 4.150 -0.099
RESID 7 (V): CA 62.504 62.504 62.442 0.062
RESID 7 (V): CB 33.738 33.738 32.451 1.287
RESID 8 (E): N 129.254 129.254 128.387 0.867
RESID 8 (E): HA 4.604 4.604 4.643 -0.039
RESID 8 (E): CA 54.083 54.083 54.778 -0.695
RESID 8 (E): CB 30.047 30.047 29.508 0.539
RESID 9 (I): N 123.662 123.662 125.772 -2.110
RESID 9 (I): HA 3.819 3.819 3.819 -0.000
RESID 9 (I): CA 63.426 63.426 66.271 -2.845
RESID 9 (I): CB 34.840 34.840 35.604 -0.764
RESID 10 (P): HA 4.338 4.338 4.388 -0.050
RESID 10 (P): CA 65.786 65.786 63.839 1.947
RESID 10 (P): CB 31.859 31.859 30.791 1.068
RESID 11 (Q): N 112.602 112.602 118.430 -5.828
RESID 11 (Q): HA 4.222 4.222 4.267 -0.045
RESID 11 (Q): C 176.461 176.461 177.718 -1.257
RESID 11 (Q): CA 55.805 55.805 56.842 -1.037
RESID 11 (Q): CB 27.861 27.861 28.771 -0.910
RESID 12 (L): N 119.555 119.555 122.048 -2.493
RESID 12 (L): HA 3.908 3.908 4.230 -0.322
RESID 12 (L): CA 58.115 58.115 57.706 0.409
RESID 12 (L): CB 43.303 43.303 41.945 1.358
RESID 13 (V): N 112.720 112.720 116.085 -3.365
RESID 13 (V): HA 3.752 3.752 4.171 -0.419
RESID 13 (V): CA 64.717 64.717 63.289 1.428
RESID 13 (V): CB 32.029 32.029 30.922 1.107
RESID 14 (G): N 116.042 116.042 108.272 7.770
RESID 14 (G): CA 43.751 43.751 44.504 -0.753
RESID 15 (K): N 120.788 120.788 120.083 0.705
RESID 15 (K): HA 5.185 5.185 4.273 0.912
RESID 15 (K): CA 55.797 55.797 56.812 -1.015
RESID 15 (K): CB 35.159 35.159 33.239 1.920
RESID 16 (W): N 123.983 123.983 123.080 0.903
RESID 16 (W): HA 4.915 4.915 4.977 -0.062
RESID 16 (W): CA 55.800 55.800 55.967 -0.167
RESID 16 (W): CB 34.179 34.179 31.543 2.636
RESID 17 (I): N 122.229 122.229 124.291 -2.062
RESID 17 (I): HA 4.892 4.892 4.669 0.223
RESID 17 (I): CA 58.782 58.782 60.040 -1.258
RESID 17 (I): CB 40.584 40.584 40.655 -0.071
RESID 18 (V): N 126.326 126.326 127.578 -1.252
RESID 18 (V): HA 3.841 3.841 4.003 -0.162
RESID 18 (V): CA 64.643 64.643 63.740 0.903
RESID 18 (V): CB 31.568 31.568 30.997 0.571
RESID 19 (K): N 129.061 129.061 117.357 11.704
RESID 19 (K): HA 4.456 4.456 4.187 0.269
RESID 19 (K): CA 54.524 54.524 56.557 -2.033
RESID 19 (K): CB 33.173 33.173 30.412 2.761
RESID 20 (E): N 118.305 118.305 120.720 -2.415
RESID 20 (E): HA 4.390 4.390 4.825 -0.435
RESID 20 (E): CA 54.118 54.118 53.250 0.868
RESID 20 (E): CB 33.513 33.513 31.991 1.522
RESID 21 (P): HA 4.607 4.607 4.462 0.145
RESID 21 (P): CA 62.630 62.630 62.636 -0.007
RESID 21 (P): CB 34.790 34.790 32.566 2.224
RESID 22 (V): N 119.998 119.998 119.191 0.807
RESID 22 (V): HA 4.017 4.017 4.148 -0.131
RESID 22 (V): CA 62.374 62.374 62.883 -0.509
RESID 22 (V): CB 32.937 32.937 32.067 0.870
RESID 23 (L): N 128.343 128.343 125.813 2.530
RESID 23 (L): HA 4.447 4.447 4.555 -0.108
RESID 23 (L): CA 54.190 54.190 54.127 0.063
RESID 23 (L): CB 42.828 42.828 42.762 0.066
RESID 24 (Q): N 117.971 117.971 120.222 -2.251
RESID 24 (Q): HA 4.260 4.260 4.239 0.021
RESID 24 (Q): CA 55.598 55.598 56.566 -0.968
RESID 24 (Q): CB 30.104 30.104 29.107 0.997
RESID 25 (D): N 117.501 117.501 119.007 -1.506
RESID 25 (D): HA 4.206 4.206 4.277 -0.071
RESID 25 (D): CA 55.769 55.769 56.812 -1.044
RESID 25 (D): CB 39.962 39.962 40.488 -0.526
RESID 26 (D): N 112.782 112.782 120.681 -7.899
RESID 26 (D): HA 4.335 4.335 4.616 -0.281
RESID 26 (D): CA 55.159 55.159 53.808 1.351
RESID 26 (D): CB 39.737 39.737 41.152 -1.415
RESID 27 (F): N 118.623 118.623 120.801 -2.178
RESID 27 (F): HA 4.427 4.427 4.591 -0.164
RESID 27 (F): CA 58.011 58.011 58.655 -0.644
RESID 27 (F): CB 40.533 40.533 40.574 -0.041
RESID 28 (V): N 119.117 119.117 119.283 -0.166
RESID 28 (V): HA 4.500 4.500 4.477 0.023
RESID 28 (V): CA 60.900 60.900 60.059 0.841
RESID 28 (V): CB 36.175 36.175 34.718 1.457
RESID 29 (T): N 124.304 124.304 121.259 3.045
RESID 29 (T): HA 5.212 5.212 5.375 -0.163
RESID 29 (T): CA 62.051 62.051 60.991 1.060
RESID 29 (T): CB 70.541 70.541 70.821 -0.280
RESID 30 (C): N 123.969 123.969 120.743 3.226
RESID 30 (C): HA 5.581 5.581 5.583 -0.002
RESID 30 (C): CA 56.066 56.066 55.502 0.564
RESID 30 (C): CB 31.010 31.010 31.520 -0.510
RESID 31 (Y): N 125.131 125.131 119.966 5.165
RESID 31 (Y): HA 5.165 5.165 5.238 -0.073
RESID 31 (Y): CA 57.270 57.270 56.681 0.589
RESID 31 (Y): CB 43.631 43.631 41.483 2.148
RESID 32 (T): N 118.682 118.682 120.758 -2.076
RESID 32 (T): HA 5.122 5.122 4.658 0.464
RESID 32 (T): CA 61.828 61.828 61.691 0.137
RESID 32 (T): CB 70.848 70.848 69.551 1.297
RESID 33 (F): N 123.161 123.161 126.313 -3.152
RESID 33 (F): HA 4.844 4.844 4.647 0.197
RESID 33 (F): CA 57.983 57.983 57.473 0.510
RESID 33 (F): CB 40.905 40.905 38.862 2.043
RESID 34 (N): N 119.699 119.699 122.366 -2.667
RESID 34 (N): HA 5.355 5.355 4.905 0.450
RESID 34 (N): CA 52.483 52.483 52.739 -0.256
RESID 34 (N): CB 41.443 41.443 40.424 1.019
RESID 35 (A): N 128.044 128.044 122.661 5.383
RESID 35 (A): HA 4.167 4.167 4.128 0.039
RESID 35 (A): CA 54.814 54.814 54.991 -0.177
RESID 35 (A): CB 18.405 18.405 19.191 -0.786
RESID 36 (D): N 116.944 116.944 112.383 4.561
RESID 36 (D): HA 4.437 4.437 4.705 -0.268
RESID 36 (D): CA 53.395 53.395 54.509 -1.114
RESID 36 (D): CB 39.512 39.512 41.391 -1.879
RESID 37 (K): N 108.202 108.202 120.642 -12.440
RESID 37 (K): HA 3.264 3.264 4.567 -1.303
RESID 37 (K): CA 59.074 59.074 57.142 1.933
RESID 37 (K): CB 27.597 27.597 33.810 -6.213
RESID 38 (T): N 107.877 107.877 112.846 -4.969
RESID 38 (T): HA 5.403 5.403 4.787 0.616
RESID 38 (T): CA 61.011 61.011 61.048 -0.037
RESID 38 (T): CB 72.829 72.829 70.177 2.652
RESID 39 (Y): N 117.837 117.837 123.728 -5.891
RESID 39 (Y): HA 5.714 5.714 5.361 0.353
RESID 39 (Y): CA 55.742 55.742 55.384 0.358
RESID 39 (Y): CB 43.579 43.579 40.506 3.073
RESID 40 (E): N 118.677 118.677 118.591 0.086
RESID 40 (E): HA 5.253 5.253 4.993 0.260
RESID 40 (E): CA 54.059 54.059 55.130 -1.071
RESID 40 (E): CB 34.955 34.955 34.681 0.274
RESID 41 (V): N 121.838 121.838 122.298 -0.460
RESID 41 (V): HA 5.159 5.159 5.198 -0.039
RESID 41 (V): CA 59.540 59.540 60.325 -0.784
RESID 41 (V): CB 35.324 35.324 34.848 0.476
RESID 42 (Y): N 126.740 126.740 123.231 3.509
RESID 42 (Y): HA 4.815 4.815 5.055 -0.240
RESID 42 (Y): CA 56.841 56.841 55.831 1.010
RESID 42 (Y): CB 42.293 42.293 40.694 1.599
RESID 43 (T): N 122.111 122.111 116.821 5.290
RESID 43 (T): HA 5.126 5.126 5.054 0.072
RESID 43 (T): CA 60.915 60.915 61.050 -0.135
RESID 43 (T): CB 70.667 70.667 71.689 -1.022
RESID 44 (G): N 112.123 112.123 112.640 -0.517
RESID 44 (G): CA 45.038 45.038 44.651 0.387
RESID 45 (S): N 118.181 118.181 114.008 4.173
RESID 45 (S): HA 4.736 4.736 4.276 0.460
RESID 45 (S): CA 55.721 55.721 57.989 -2.268
RESID 45 (S): CB 64.234 64.234 63.613 0.621
RESID 46 (P): HA 4.278 4.278 4.460 -0.182
RESID 46 (P): CA 64.903 64.903 64.241 0.662
RESID 46 (P): CB 32.100 32.100 31.914 0.186
RESID 47 (L): N 115.053 115.053 119.435 -4.382
RESID 47 (L): HA 4.276 4.276 4.597 -0.321
RESID 47 (L): CA 54.820 54.820 55.280 -0.460
RESID 47 (L): CB 42.497 42.497 42.815 -0.318
RESID 48 (S): N 114.930 114.930 113.882 1.048
RESID 48 (S): HA 4.418 4.418 4.547 -0.129
RESID 48 (S): CA 57.896 57.896 58.185 -0.289
RESID 48 (S): CB 64.328 64.328 64.559 -0.231
RESID 49 (N): N 121.801 121.801 118.769 3.032
RESID 49 (N): HA 4.683 4.683 5.059 -0.376
RESID 49 (N): CA 53.247 53.247 52.826 0.421
RESID 49 (N): CB 39.147 39.147 40.205 -1.058
RESID 50 (G): N 108.685 108.685 110.936 -2.251
RESID 50 (G): CA 45.049 45.049 45.964 -0.915
RESID 51 (V): N 121.162 121.162 122.138 -0.976
RESID 51 (V): HA 4.394 4.394 4.520 -0.126
RESID 51 (V): CA 59.658 59.658 58.796 0.862
RESID 51 (V): CB 33.484 33.484 32.940 0.545
RESID 52 (P): HA 4.661 4.661 4.859 -0.198
RESID 52 (P): CA 62.893 62.893 62.003 0.890
RESID 52 (P): CB 32.896 32.896 32.544 0.352
RESID 53 (F): N 123.537 123.537 121.958 1.579
RESID 53 (F): HA 4.578 4.578 4.424 0.154
RESID 53 (F): CA 57.762 57.762 58.045 -0.283
RESID 53 (F): CB 40.652 40.652 40.396 0.256
RESID 54 (R): N 124.570 124.570 122.620 1.950
RESID 54 (R): HA 4.894 4.894 4.960 -0.066
RESID 54 (R): CA 54.601 54.601 54.467 0.134
RESID 54 (R): CB 33.401 33.401 31.035 2.366
RESID 55 (G): N 107.998 107.998 111.065 -3.067
RESID 55 (G): CA 45.542 45.542 44.695 0.847
RESID 56 (T): N 114.021 114.021 114.795 -0.774
RESID 56 (T): HA 5.777 5.777 5.003 0.774
RESID 56 (T): CA 60.409 60.409 60.846 -0.438
RESID 56 (T): CB 72.641 72.641 70.664 1.977
RESID 57 (Y): N 115.684 115.684 125.470 -9.786
RESID 57 (Y): HA 6.256 6.256 5.354 0.902
RESID 57 (Y): CA 55.645 55.645 56.030 -0.385
RESID 57 (Y): CB 43.352 43.352 40.120 3.232
RESID 58 (I): N 118.048 118.048 121.510 -3.462
RESID 58 (I): HA 4.355 4.355 4.294 0.061
RESID 58 (I): CA 60.009 60.009 59.797 0.212
RESID 58 (I): CB 42.925 42.925 42.451 0.474
RESID 59 (I): N 124.887 124.887 121.181 3.706
RESID 59 (I): HA 5.004 5.004 4.694 0.310
RESID 59 (I): CA 58.275 58.275 59.797 -1.522
RESID 59 (I): CB 40.709 40.709 41.317 -0.608
RESID 60 (S): N 122.768 122.768 115.592 7.176
RESID 60 (S): HA 4.835 4.835 4.709 0.126
RESID 60 (S): CA 55.735 55.735 57.521 -1.786
RESID 60 (S): CB 63.250 63.250 65.294 -2.045
RESID 61 (L): N 129.303 129.303 124.436 4.867
RESID 61 (L): HA 3.846 3.846 4.235 -0.389
RESID 61 (L): CA 58.659 58.659 56.388 2.271
RESID 61 (L): CB 41.962 41.962 42.110 -0.148
RESID 62 (D): N 118.454 118.454 118.886 -0.432
RESID 62 (D): HA 4.303 4.303 4.464 -0.161
RESID 62 (D): CA 57.114 57.114 56.037 1.077
RESID 62 (D): CB 40.178 40.178 41.394 -1.216
RESID 63 (E): N 115.083 115.083 116.226 -1.143
RESID 63 (E): HA 4.231 4.231 4.243 -0.012
RESID 63 (E): CA 55.915 55.915 56.921 -1.006
RESID 63 (E): CB 31.398 31.398 29.718 1.680
RESID 64 (K): N 117.578 117.578 120.409 -2.831
RESID 65 (L): N 119.527 119.527 113.663 5.864
RESID 65 (L): HA 5.150 5.150 4.974 0.176
RESID 65 (L): CA 53.355 53.355 52.609 0.746
RESID 65 (L): CB 47.627 47.627 43.711 3.916
RESID 66 (I): N 123.527 123.527 121.610 1.917
RESID 66 (I): HA 5.003 5.003 4.419 0.584
RESID 66 (I): CA 58.348 58.348 61.642 -3.294
RESID 66 (I): CB 42.093 42.093 38.583 3.510
RESID 67 (K): N 125.168 125.168 127.727 -2.559
RESID 67 (K): HA 4.407 4.407 5.188 -0.781
RESID 67 (K): CA 55.282 55.282 54.133 1.149
RESID 67 (K): CB 36.248 36.248 36.892 -0.644
RESID 68 (L): N 123.218 123.218 120.706 2.512
RESID 68 (L): HA 4.798 4.798 4.450 0.348
RESID 68 (L): CA 54.830 54.830 53.037 1.793
RESID 68 (L): CB 40.826 40.826 42.705 -1.879
RESID 69 (Y): N 119.751 119.751 123.056 -3.305
RESID 69 (Y): HA 5.424 5.424 4.694 0.730
RESID 69 (Y): CA 57.166 57.166 57.263 -0.097
RESID 69 (Y): CB 42.319 42.319 41.365 0.954
RESID 70 (D): N 120.335 120.335 123.051 -2.716
RESID 70 (D): HA 5.042 5.042 4.637 0.405
RESID 70 (D): CA 52.428 52.428 52.419 0.009
RESID 70 (D): CB 42.210 42.210 42.739 -0.529
RESID 71 (K): N 117.975 117.975 117.486 0.489
RESID 71 (K): HA 4.205 4.205 4.208 -0.003
RESID 71 (K): CA 58.189 58.189 58.451 -0.262
RESID 71 (K): CB 32.224 32.224 32.362 -0.139
RESID 72 (E): N 119.779 119.779 117.811 1.968
RESID 72 (E): HA 4.276 4.276 4.381 -0.105
RESID 72 (E): CA 55.823 55.823 56.175 -0.352
RESID 72 (E): CB 29.639 29.639 29.969 -0.330
RESID 73 (E): N 112.572 112.572 116.737 -4.165
RESID 73 (E): HA 3.606 3.606 4.272 -0.666
RESID 73 (E): CA 58.091 58.091 57.575 0.516
RESID 73 (E): CB 26.900 26.900 27.160 -0.260
RESID 74 (H): N 118.561 118.561 113.022 5.539
RESID 74 (H): HA 4.872 4.872 4.736 0.136
RESID 74 (H): CA 54.491 54.491 54.581 -0.090
RESID 74 (H): CB 28.650 28.650 29.680 -1.030
RESID 75 (C): N 126.459 126.459 116.445 10.014
RESID 75 (C): HA 4.050 4.050 3.578 0.472
RESID 75 (C): CA 58.539 58.539 58.551 -0.012
RESID 75 (C): CB 26.305 26.305 25.202 1.103
RESID 76 (T): N 123.868 123.868 113.768 10.100
RESID 76 (T): HA 4.115 4.115 4.066 0.049
RESID 76 (T): CA 62.701 62.701 65.064 -2.363
RESID 76 (T): CB 68.451 68.451 69.465 -1.014
RESID 77 (E): N 120.185 120.185 119.838 0.347
RESID 77 (E): HA 4.175 4.175 4.538 -0.363
RESID 77 (E): CA 54.697 54.697 54.469 0.228
RESID 77 (E): CB 34.100 34.100 33.554 0.546
RESID 78 (Q): N 118.401 118.401 117.063 1.338
RESID 78 (Q): HA 4.697 4.697 5.037 -0.340
RESID 78 (Q): CA 53.933 53.933 54.117 -0.184
RESID 78 (Q): CB 31.842 31.842 32.200 -0.358
RESID 79 (Y): N 116.069 116.069 119.439 -3.370
RESID 79 (Y): HA 4.850 4.850 5.077 -0.227
RESID 79 (Y): CA 55.999 55.999 56.333 -0.334
RESID 79 (Y): CB 41.813 41.813 41.530 0.283
RESID 80 (H): N 119.747 119.747 121.000 -1.253
RESID 80 (H): HA 5.173 5.173 4.580 0.593
RESID 80 (H): CA 55.121 55.121 55.725 -0.604
RESID 80 (H): CB 29.720 29.720 31.616 -1.895
RESID 81 (I): N 126.268 126.268 127.314 -1.046
RESID 81 (I): HA 4.220 4.220 3.638 0.582
RESID 81 (I): CA 61.739 61.739 61.083 0.656
RESID 81 (I): CB 38.354 38.354 36.349 2.005
RESID 82 (L): N 127.552 127.552 128.319 -0.767
RESID 82 (L): HA 4.094 4.094 4.147 -0.053
RESID 82 (L): CA 55.392 55.392 57.018 -1.626
RESID 82 (L): CB 43.115 43.115 42.246 0.869
RESID 83 (K): N 115.809 115.809 114.602 1.207
RESID 83 (K): HA 4.200 4.200 4.618 -0.418
RESID 83 (K): CA 55.693 55.693 55.642 0.051
RESID 83 (K): CB 36.922 36.922 37.026 -0.104
RESID 84 (L): N 129.953 129.953 121.243 8.710
RESID 84 (L): HA 4.834 4.834 5.133 -0.299
RESID 84 (L): CA 53.614 53.614 53.935 -0.321
RESID 84 (L): CB 43.767 43.767 46.058 -2.291
RESID 85 (T): N 119.648 119.648 113.288 6.360
RESID 85 (T): HA 4.897 4.897 5.039 -0.142
RESID 85 (T): CA 58.717 58.717 60.445 -1.728
RESID 85 (T): CB 72.356 72.356 71.865 0.491
RESID 86 (S): N 108.790 108.790 116.910 -8.120
RESID 86 (S): HA 4.165 4.165 4.158 0.007
RESID 86 (S): CA 60.370 60.370 62.621 -2.251
RESID 86 (S): CB 63.258 63.258 63.718 -0.460
RESID 87 (K): N 116.161 116.161 115.207 0.954
RESID 87 (K): HA 4.514 4.514 4.418 0.096
RESID 87 (K): CA 56.479 56.479 55.758 0.721
RESID 87 (K): CB 36.364 36.364 32.206 4.158
RESID 88 (E): N 119.485 119.485 121.065 -1.580
RESID 88 (E): HA 5.463 5.463 4.711 0.752
RESID 88 (E): CA 55.595 55.595 56.863 -1.268
RESID 88 (E): CB 35.601 35.601 33.715 1.886
RESID 89 (M): N 122.595 122.595 126.573 -3.978
RESID 89 (M): HA 4.940 4.940 4.991 -0.051
RESID 89 (M): CA 53.785 53.785 54.724 -0.939
RESID 89 (M): CB 36.210 36.210 36.470 -0.260
RESID 90 (K): N 124.449 124.449 128.133 -3.684
RESID 90 (K): HA 4.795 4.795 5.050 -0.255
RESID 90 (K): CA 55.353 55.353 55.085 0.268
RESID 90 (K): CB 36.763 36.763 32.693 4.070
RESID 91 (W): N 125.457 125.457 125.785 -0.328
RESID 91 (W): HA 5.514 5.514 4.897 0.617
RESID 91 (W): CA 52.510 52.510 56.219 -3.709
RESID 91 (W): CB 34.752 34.752 30.137 4.615
RESID 92 (E): N 123.111 123.111 126.984 -3.873
RESID 92 (E): HA 4.875 4.875 4.367 0.508
RESID 92 (E): C 176.109 176.109 177.012 -0.903
RESID 92 (E): CA 53.610 53.610 55.692 -2.082
RESID 92 (E): CB 33.384 33.384 32.541 0.843
RESID 93 (N): N 126.757 126.757 125.296 1.461
RESID 93 (N): HA 4.403 4.403 4.481 -0.078
RESID 93 (N): CA 54.992 54.992 56.747 -1.755
RESID 93 (N): CB 37.603 37.603 38.257 -0.654
RESID 94 (A): N 130.509 130.509 120.825 9.684
RESID 94 (A): HA 4.205 4.205 3.921 0.284
RESID 94 (A): CA 52.062 52.062 53.932 -1.870
RESID 94 (A): CB 19.010 19.010 17.330 1.680
RESID 95 (S): N 114.601 114.601 115.330 -0.729
RESID 95 (S): HA 4.545 4.545 4.923 -0.378
RESID 95 (S): CA 54.544 54.544 54.127 0.417
RESID 95 (S): CB 63.081 63.081 63.516 -0.435
RESID 96 (P): HA 4.304 4.304 4.436 -0.132
RESID 96 (P): CA 64.589 64.589 64.108 0.481
RESID 96 (P): CB 32.258 32.258 32.097 0.161
RESID 97 (K): N 118.117 118.117 118.623 -0.506
RESID 97 (K): HA 4.148 4.148 4.085 0.063
RESID 97 (K): CA 57.447 57.447 58.707 -1.260
RESID 97 (K): CB 31.991 31.991 31.778 0.213
RESID 98 (D): N 119.820 119.820 116.772 3.048
RESID 98 (D): HA 4.325 4.325 4.603 -0.278
RESID 98 (D): CA 54.598 54.598 54.675 -0.077
RESID 98 (D): CB 40.782 40.782 41.576 -0.794
RESID 99 (G): N 107.593 107.593 107.680 -0.087
RESID 99 (G): CA 45.636 45.636 44.873 0.763
RESID 100 (N): N 119.859 119.859 118.129 1.730
RESID 100 (N): HA 4.720 4.720 4.662 0.058
RESID 100 (N): C 175.832 175.832 174.744 1.088
RESID 100 (N): CA 53.853 53.853 54.428 -0.575
RESID 100 (N): CB 38.772 38.772 39.392 -0.619
RESID 101 (S): N 117.380 117.380 114.891 2.489
RESID 101 (S): HA 4.533 4.533 4.709 -0.176
RESID 101 (S): C 175.075 175.075 173.810 1.265
RESID 101 (S): CA 57.658 57.658 57.508 0.150
RESID 101 (S): CB 64.927 64.927 65.808 -0.881
RESID 102 (D): N 123.193 123.193 123.689 -0.496
RESID 102 (D): HA 4.606 4.606 5.276 -0.670
RESID 102 (D): C 177.297 177.297 175.850 1.447
RESID 102 (D): CA 55.558 55.558 52.641 2.917
RESID 102 (D): CB 40.668 40.668 40.101 0.567
RESID 103 (K): N 117.188 117.188 120.711 -3.523
RESID 103 (K): HA 5.397 5.397 5.040 0.357
RESID 103 (K): CA 55.561 55.561 54.772 0.789
RESID 103 (K): CB 39.951 39.951 34.790 5.161
RESID 104 (R): N 122.088 122.088 118.304 3.784
RESID 104 (R): HA 4.808 4.808 5.002 -0.194
RESID 104 (R): C 174.517 174.517 175.513 -0.996
RESID 104 (R): CA 55.684 55.684 55.081 0.603
RESID 104 (R): CB 33.949 33.949 32.002 1.947
RESID 105 (L): N 126.226 126.226 126.378 -0.152
RESID 105 (L): HA 5.489 5.489 4.460 1.029
RESID 105 (L): CA 55.142 55.142 55.268 -0.126
RESID 105 (L): CB 45.852 45.852 42.358 3.494
RESID 106 (E): N 120.408 120.408 121.370 -0.962
RESID 106 (E): HA 5.345 5.345 4.482 0.863
RESID 106 (E): CA 54.248 54.248 55.272 -1.024
RESID 106 (E): CB 34.552 34.552 30.086 4.466
RESID 107 (K): N 127.864 127.864 117.020 10.844
RESID 107 (K): HA 3.474 3.474 3.318 0.156
RESID 107 (K): CA 56.904 56.904 57.553 -0.649
RESID 107 (K): CB 32.373 32.373 32.290 0.083
RESID 108 (Y): N 127.870 127.870 120.178 7.692
RESID 108 (Y): HA 4.441 4.441 4.504 -0.063
RESID 108 (Y): CA 57.519 57.519 56.696 0.823
RESID 108 (Y): CB 40.123 40.123 37.741 2.382
RESID 109 (N): N 123.534 123.534 128.973 -5.439
RESID 109 (N): HA 4.576 4.576 4.494 0.082
RESID 109 (N): CA 53.020 53.020 53.074 -0.054
RESID 109 (N): CB 40.596 40.596 37.431 3.166
N HA C CA CB H
RESID 3 (E): 0.322 -0.256 ----- 0.018 -0.785 -----
RESID 4 (D): -4.067 -0.298 ----- 0.633 -0.037 -----
RESID 5 (D): 0.565 -0.073 ----- -0.164 -0.845 -----
RESID 6 (K): 1.914 -0.255 ----- 0.799 -0.880 -----
RESID 7 (V): -1.581 -0.099 ----- 0.062 1.287 -----
RESID 8 (E): 0.867 -0.039 ----- -0.695 0.539 -----
RESID 9 (I): -2.110 -0.000 ----- -2.845 -0.764 -----
RESID 10 (P): ----- -0.050 ----- 1.947 1.068 -----
RESID 11 (Q): -5.828 -0.045 -1.257 -1.037 -0.910 -----
RESID 12 (L): -2.493 -0.322 ----- 0.409 1.358 -----
RESID 13 (V): -3.365 -0.419 ----- 1.428 1.107 -----
RESID 14 (G): 7.770 ----- ----- -0.753 ----- -----
RESID 15 (K): 0.705 0.912 ----- -1.015 1.920 -----
RESID 16 (W): 0.903 -0.062 ----- -0.167 2.636 -----
RESID 17 (I): -2.062 0.223 ----- -1.258 -0.071 -----
RESID 18 (V): -1.252 -0.162 ----- 0.903 0.571 -----
RESID 19 (K): 11.704 0.269 ----- -2.033 2.761 -----
RESID 20 (E): -2.415 -0.435 ----- 0.868 1.522 -----
RESID 21 (P): ----- 0.145 ----- -0.007 2.224 -----
RESID 22 (V): 0.807 -0.131 ----- -0.509 0.870 -----
RESID 23 (L): 2.530 -0.108 ----- 0.063 0.066 -----
RESID 24 (Q): -2.251 0.021 ----- -0.968 0.997 -----
RESID 25 (D): -1.506 -0.071 ----- -1.044 -0.526 -----
RESID 26 (D): -7.899 -0.281 ----- 1.351 -1.415 -----
RESID 27 (F): -2.178 -0.164 ----- -0.644 -0.041 -----
RESID 28 (V): -0.166 0.023 ----- 0.841 1.457 -----
RESID 29 (T): 3.045 -0.163 ----- 1.060 -0.280 -----
RESID 30 (C): 3.226 -0.002 ----- 0.564 -0.510 -----
RESID 31 (Y): 5.165 -0.073 ----- 0.589 2.148 -----
RESID 32 (T): -2.076 0.464 ----- 0.137 1.297 -----
RESID 33 (F): -3.152 0.197 ----- 0.510 2.043 -----
RESID 34 (N): -2.667 0.450 ----- -0.256 1.019 -----
RESID 35 (A): 5.383 0.039 ----- -0.177 -0.786 -----
RESID 36 (D): 4.561 -0.268 ----- -1.114 -1.879 -----
RESID 37 (K): -12.440 -1.303 ----- 1.933 -6.213 -----
RESID 38 (T): -4.969 0.616 ----- -0.037 2.652 -----
RESID 39 (Y): -5.891 0.353 ----- 0.358 3.073 -----
RESID 40 (E): 0.086 0.260 ----- -1.071 0.274 -----
RESID 41 (V): -0.460 -0.039 ----- -0.784 0.476 -----
RESID 42 (Y): 3.509 -0.240 ----- 1.010 1.599 -----
RESID 43 (T): 5.290 0.072 ----- -0.135 -1.022 -----
RESID 44 (G): -0.517 ----- ----- 0.387 ----- -----
RESID 45 (S): 4.173 0.460 ----- -2.268 0.621 -----
RESID 46 (P): ----- -0.182 ----- 0.662 0.186 -----
RESID 47 (L): -4.382 -0.321 ----- -0.460 -0.318 -----
RESID 48 (S): 1.048 -0.129 ----- -0.289 -0.231 -----
RESID 49 (N): 3.032 -0.376 ----- 0.421 -1.058 -----
RESID 50 (G): -2.251 ----- ----- -0.915 ----- -----
RESID 51 (V): -0.976 -0.126 ----- 0.862 0.545 -----
RESID 52 (P): ----- -0.198 ----- 0.890 0.352 -----
RESID 53 (F): 1.579 0.154 ----- -0.283 0.256 -----
RESID 54 (R): 1.950 -0.066 ----- 0.134 2.366 -----
RESID 55 (G): -3.067 ----- ----- 0.847 ----- -----
RESID 56 (T): -0.774 0.774 ----- -0.438 1.977 -----
RESID 57 (Y): -9.786 0.902 ----- -0.385 3.232 -----
RESID 58 (I): -3.462 0.061 ----- 0.212 0.474 -----
RESID 59 (I): 3.706 0.310 ----- -1.522 -0.608 -----
RESID 60 (S): 7.176 0.126 ----- -1.786 -2.045 -----
RESID 61 (L): 4.867 -0.389 ----- 2.271 -0.148 -----
RESID 62 (D): -0.432 -0.161 ----- 1.077 -1.216 -----
RESID 63 (E): -1.143 -0.012 ----- -1.006 1.680 -----
RESID 64 (K): -2.831 ----- ----- ----- ----- -----
RESID 65 (L): 5.864 0.176 ----- 0.746 3.916 -----
RESID 66 (I): 1.917 0.584 ----- -3.294 3.510 -----
RESID 67 (K): -2.559 -0.781 ----- 1.149 -0.644 -----
RESID 68 (L): 2.512 0.348 ----- 1.793 -1.879 -----
RESID 69 (Y): -3.305 0.730 ----- -0.097 0.954 -----
RESID 70 (D): -2.716 0.405 ----- 0.009 -0.529 -----
RESID 71 (K): 0.489 -0.003 ----- -0.262 -0.139 -----
RESID 72 (E): 1.968 -0.105 ----- -0.352 -0.330 -----
RESID 73 (E): -4.165 -0.666 ----- 0.516 -0.260 -----
RESID 74 (H): 5.539 0.136 ----- -0.090 -1.030 -----
RESID 75 (C): 10.014 0.472 ----- -0.012 1.103 -----
RESID 76 (T): 10.100 0.049 ----- -2.363 -1.014 -----
RESID 77 (E): 0.347 -0.363 ----- 0.228 0.546 -----
RESID 78 (Q): 1.338 -0.340 ----- -0.184 -0.358 -----
RESID 79 (Y): -3.370 -0.227 ----- -0.334 0.283 -----
RESID 80 (H): -1.253 0.593 ----- -0.604 -1.895 -----
RESID 81 (I): -1.046 0.582 ----- 0.656 2.005 -----
RESID 82 (L): -0.767 -0.053 ----- -1.626 0.869 -----
RESID 83 (K): 1.207 -0.418 ----- 0.051 -0.104 -----
RESID 84 (L): 8.710 -0.299 ----- -0.321 -2.291 -----
RESID 85 (T): 6.360 -0.142 ----- -1.728 0.491 -----
RESID 86 (S): -8.120 0.007 ----- -2.251 -0.460 -----
RESID 87 (K): 0.954 0.096 ----- 0.721 4.158 -----
RESID 88 (E): -1.580 0.752 ----- -1.268 1.886 -----
RESID 89 (M): -3.978 -0.051 ----- -0.939 -0.260 -----
RESID 90 (K): -3.684 -0.255 ----- 0.268 4.070 -----
RESID 91 (W): -0.328 0.617 ----- -3.709 4.615 -----
RESID 92 (E): -3.873 0.508 -0.903 -2.082 0.843 -----
RESID 93 (N): 1.461 -0.078 ----- -1.755 -0.654 -----
RESID 94 (A): 9.684 0.284 ----- -1.870 1.680 -----
RESID 95 (S): -0.729 -0.378 ----- 0.417 -0.435 -----
RESID 96 (P): ----- -0.132 ----- 0.481 0.161 -----
RESID 97 (K): -0.506 0.063 ----- -1.260 0.213 -----
RESID 98 (D): 3.048 -0.278 ----- -0.077 -0.794 -----
RESID 99 (G): -0.087 ----- ----- 0.763 ----- -----
RESID 100 (N): 1.730 0.058 1.088 -0.575 -0.619 -----
RESID 101 (S): 2.489 -0.176 1.265 0.150 -0.881 -----
RESID 102 (D): -0.496 -0.670 1.447 2.917 0.567 -----
RESID 103 (K): -3.523 0.357 ----- 0.789 5.161 -----
RESID 104 (R): 3.784 -0.194 -0.996 0.603 1.947 -----
RESID 105 (L): -0.152 1.029 ----- -0.126 3.494 -----
RESID 106 (E): -0.962 0.863 ----- -1.024 4.466 -----
RESID 107 (K): 10.844 0.156 ----- -0.649 0.083 -----
RESID 108 (Y): 7.692 -0.063 ----- 0.823 2.382 -----
RESID 109 (N): -5.439 0.082 ----- -0.054 3.166 -----
DATA CS_STAT_INFO N RMS: 4.362 ppm Count: 102 Average Difference: -0.302 +/- 4.373 ppm
DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 102 Average Difference: -0.027 +/- 0.383 ppm
DATA CS_STAT_INFO C RMS: 1.174 ppm Count: 6 Average Difference: -0.107 +/- 1.280 ppm
DATA CS_STAT_INFO CA RMS: 1.143 ppm Count: 107 Average Difference: 0.177 +/- 1.135 ppm
DATA CS_STAT_INFO CB RMS: 1.833 ppm Count: 102 Average Difference: -0.603 +/- 1.739 ppm
DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
############################################################################
For conformer 4:
Atom Original Corrected SPARTA Difference
RESID 2 (D): HA 4.520 4.520 4.794 -0.274
RESID 2 (D): CA 55.206 55.206 54.513 0.693
RESID 2 (D): CB 41.225 41.225 43.362 -2.137
RESID 3 (E): N 119.869 119.869 118.915 0.954
RESID 3 (E): HA 4.199 4.199 4.372 -0.173
RESID 3 (E): CA 57.029 57.029 55.912 1.117
RESID 3 (E): CB 29.820 29.820 30.251 -0.431
RESID 4 (D): N 119.650 119.650 119.746 -0.096
RESID 4 (D): HA 4.440 4.440 4.357 0.083
RESID 4 (D): CA 55.118 55.118 56.004 -0.886
RESID 4 (D): CB 41.245 41.245 39.598 1.647
RESID 5 (D): N 119.339 119.339 116.957 2.382
RESID 5 (D): HA 4.630 4.630 4.856 -0.226
RESID 5 (D): CA 53.761 53.761 53.916 -0.155
RESID 5 (D): CB 40.866 40.866 42.199 -1.333
RESID 6 (K): N 121.265 121.265 119.257 2.008
RESID 6 (K): HA 4.217 4.217 4.674 -0.457
RESID 6 (K): CA 56.109 56.109 55.342 0.767
RESID 6 (K): CB 33.916 33.916 36.495 -2.579
RESID 7 (V): N 122.743 122.743 123.412 -0.669
RESID 7 (V): HA 4.051 4.051 4.098 -0.047
RESID 7 (V): CA 62.504 62.504 63.047 -0.542
RESID 7 (V): CB 33.738 33.738 32.154 1.584
RESID 8 (E): N 129.254 129.254 127.480 1.774
RESID 8 (E): HA 4.604 4.604 4.531 0.073
RESID 8 (E): CA 54.083 54.083 54.952 -0.869
RESID 8 (E): CB 30.047 30.047 33.020 -2.973
RESID 9 (I): N 123.662 123.662 122.147 1.515
RESID 9 (I): HA 3.819 3.819 4.184 -0.365
RESID 9 (I): CA 63.426 63.426 64.373 -0.947
RESID 9 (I): CB 34.840 34.840 35.375 -0.535
RESID 10 (P): HA 4.338 4.338 4.354 -0.016
RESID 10 (P): CA 65.786 65.786 64.871 0.915
RESID 10 (P): CB 31.859 31.859 31.383 0.476
RESID 11 (Q): N 112.602 112.602 116.562 -3.960
RESID 11 (Q): HA 4.222 4.222 4.220 0.002
RESID 11 (Q): C 176.461 176.461 178.732 -2.271
RESID 11 (Q): CA 55.805 55.805 58.409 -2.604
RESID 11 (Q): CB 27.861 27.861 27.816 0.045
RESID 12 (L): N 119.555 119.555 122.413 -2.858
RESID 12 (L): HA 3.908 3.908 4.082 -0.174
RESID 12 (L): CA 58.115 58.115 57.688 0.427
RESID 12 (L): CB 43.303 43.303 41.764 1.539
RESID 13 (V): N 112.720 112.720 115.176 -2.456
RESID 13 (V): HA 3.752 3.752 4.165 -0.413
RESID 13 (V): CA 64.717 64.717 63.994 0.723
RESID 13 (V): CB 32.029 32.029 30.219 1.810
RESID 14 (G): N 116.042 116.042 107.873 8.169
RESID 14 (G): CA 43.751 43.751 44.709 -0.958
RESID 15 (K): N 120.788 120.788 118.929 1.859
RESID 15 (K): HA 5.185 5.185 4.849 0.336
RESID 15 (K): CA 55.797 55.797 55.629 0.168
RESID 15 (K): CB 35.159 35.159 34.925 0.234
RESID 16 (W): N 123.983 123.983 121.157 2.826
RESID 16 (W): HA 4.915 4.915 4.938 -0.023
RESID 16 (W): CA 55.800 55.800 56.975 -1.175
RESID 16 (W): CB 34.179 34.179 31.896 2.283
RESID 17 (I): N 122.229 122.229 124.394 -2.165
RESID 17 (I): HA 4.892 4.892 4.636 0.256
RESID 17 (I): CA 58.782 58.782 60.023 -1.241
RESID 17 (I): CB 40.584 40.584 40.620 -0.036
RESID 18 (V): N 126.326 126.326 128.433 -2.107
RESID 18 (V): HA 3.841 3.841 3.964 -0.123
RESID 18 (V): CA 64.643 64.643 64.260 0.383
RESID 18 (V): CB 31.568 31.568 31.053 0.515
RESID 19 (K): N 129.061 129.061 120.953 8.108
RESID 19 (K): HA 4.456 4.456 4.243 0.213
RESID 19 (K): CA 54.524 54.524 56.476 -1.952
RESID 19 (K): CB 33.173 33.173 30.774 2.399
RESID 20 (E): N 118.305 118.305 119.761 -1.456
RESID 20 (E): HA 4.390 4.390 4.581 -0.191
RESID 20 (E): CA 54.118 54.118 55.070 -0.952
RESID 20 (E): CB 33.513 33.513 31.476 2.037
RESID 21 (P): HA 4.607 4.607 4.532 0.075
RESID 21 (P): CA 62.630 62.630 62.522 0.108
RESID 21 (P): CB 34.790 34.790 32.416 2.374
RESID 22 (V): N 119.998 119.998 120.144 -0.146
RESID 22 (V): HA 4.017 4.017 3.930 0.087
RESID 22 (V): CA 62.374 62.374 63.505 -1.131
RESID 22 (V): CB 32.937 32.937 32.148 0.789
RESID 23 (L): N 128.343 128.343 124.043 4.300
RESID 23 (L): HA 4.447 4.447 4.622 -0.175
RESID 23 (L): CA 54.190 54.190 54.070 0.120
RESID 23 (L): CB 42.828 42.828 42.703 0.125
RESID 24 (Q): N 117.971 117.971 118.556 -0.585
RESID 24 (Q): HA 4.260 4.260 4.357 -0.097
RESID 24 (Q): CA 55.598 55.598 55.891 -0.293
RESID 24 (Q): CB 30.104 30.104 29.592 0.512
RESID 25 (D): N 117.501 117.501 117.909 -0.408
RESID 25 (D): HA 4.206 4.206 4.457 -0.251
RESID 25 (D): CA 55.769 55.769 55.714 0.056
RESID 25 (D): CB 39.962 39.962 40.211 -0.249
RESID 26 (D): N 112.782 112.782 114.043 -1.261
RESID 26 (D): HA 4.335 4.335 4.215 0.120
RESID 26 (D): CA 55.159 55.159 55.580 -0.421
RESID 26 (D): CB 39.737 39.737 39.948 -0.211
RESID 27 (F): N 118.623 118.623 118.860 -0.237
RESID 27 (F): HA 4.427 4.427 4.308 0.119
RESID 27 (F): CA 58.011 58.011 59.668 -1.657
RESID 27 (F): CB 40.533 40.533 39.846 0.687
RESID 28 (V): N 119.117 119.117 119.243 -0.126
RESID 28 (V): HA 4.500 4.500 4.414 0.086
RESID 28 (V): CA 60.900 60.900 59.681 1.219
RESID 28 (V): CB 36.175 36.175 34.968 1.208
RESID 29 (T): N 124.304 124.304 120.533 3.771
RESID 29 (T): HA 5.212 5.212 5.130 0.082
RESID 29 (T): CA 62.051 62.051 61.369 0.682
RESID 29 (T): CB 70.541 70.541 71.491 -0.950
RESID 30 (C): N 123.969 123.969 122.453 1.516
RESID 30 (C): HA 5.581 5.581 4.980 0.601
RESID 30 (C): CA 56.066 56.066 57.688 -1.622
RESID 30 (C): CB 31.010 31.010 29.873 1.137
RESID 31 (Y): N 125.131 125.131 125.239 -0.108
RESID 31 (Y): HA 5.165 5.165 5.344 -0.179
RESID 31 (Y): CA 57.270 57.270 56.706 0.564
RESID 31 (Y): CB 43.631 43.631 41.481 2.150
RESID 32 (T): N 118.682 118.682 117.241 1.441
RESID 32 (T): HA 5.122 5.122 4.866 0.256
RESID 32 (T): CA 61.828 61.828 60.759 1.069
RESID 32 (T): CB 70.848 70.848 71.420 -0.572
RESID 33 (F): N 123.161 123.161 121.868 1.293
RESID 33 (F): HA 4.844 4.844 4.906 -0.062
RESID 33 (F): CA 57.983 57.983 56.515 1.468
RESID 33 (F): CB 40.905 40.905 40.746 0.159
RESID 34 (N): N 119.699 119.699 122.287 -2.588
RESID 34 (N): HA 5.355 5.355 4.816 0.539
RESID 34 (N): CA 52.483 52.483 53.397 -0.914
RESID 34 (N): CB 41.443 41.443 40.061 1.382
RESID 35 (A): N 128.044 128.044 120.615 7.429
RESID 35 (A): HA 4.167 4.167 4.242 -0.075
RESID 35 (A): CA 54.814 54.814 54.401 0.413
RESID 35 (A): CB 18.405 18.405 19.130 -0.725
RESID 36 (D): N 116.944 116.944 113.055 3.889
RESID 36 (D): HA 4.437 4.437 4.714 -0.277
RESID 36 (D): CA 53.395 53.395 54.861 -1.466
RESID 36 (D): CB 39.512 39.512 41.523 -2.011
RESID 37 (K): N 108.202 108.202 119.185 -10.983
RESID 37 (K): HA 3.264 3.264 4.171 -0.907
RESID 37 (K): CA 59.074 59.074 58.233 0.841
RESID 37 (K): CB 27.597 27.597 32.904 -5.307
RESID 38 (T): N 107.877 107.877 105.389 2.488
RESID 38 (T): HA 5.403 5.403 5.203 0.200
RESID 38 (T): CA 61.011 61.011 60.038 0.973
RESID 38 (T): CB 72.829 72.829 71.816 1.013
RESID 39 (Y): N 117.837 117.837 118.301 -0.464
RESID 39 (Y): HA 5.714 5.714 5.538 0.176
RESID 39 (Y): CA 55.742 55.742 55.243 0.499
RESID 39 (Y): CB 43.579 43.579 41.565 2.014
RESID 40 (E): N 118.677 118.677 118.105 0.572
RESID 40 (E): HA 5.253 5.253 5.275 -0.022
RESID 40 (E): CA 54.059 54.059 54.610 -0.551
RESID 40 (E): CB 34.955 34.955 34.208 0.747
RESID 41 (V): N 121.838 121.838 122.309 -0.471
RESID 41 (V): HA 5.159 5.159 4.681 0.478
RESID 41 (V): CA 59.540 59.540 59.896 -0.356
RESID 41 (V): CB 35.324 35.324 35.801 -0.477
RESID 42 (Y): N 126.740 126.740 122.988 3.752
RESID 42 (Y): HA 4.815 4.815 4.952 -0.137
RESID 42 (Y): CA 56.841 56.841 55.607 1.234
RESID 42 (Y): CB 42.293 42.293 40.321 1.972
RESID 43 (T): N 122.111 122.111 116.036 6.075
RESID 43 (T): HA 5.126 5.126 5.075 0.051
RESID 43 (T): CA 60.915 60.915 59.923 0.992
RESID 43 (T): CB 70.667 70.667 71.058 -0.391
RESID 44 (G): N 112.123 112.123 112.960 -0.837
RESID 44 (G): CA 45.038 45.038 45.208 -0.170
RESID 45 (S): N 118.181 118.181 116.347 1.834
RESID 45 (S): HA 4.736 4.736 4.365 0.371
RESID 45 (S): CA 55.721 55.721 58.225 -2.504
RESID 45 (S): CB 64.234 64.234 62.807 1.427
RESID 46 (P): HA 4.278 4.278 4.316 -0.038
RESID 46 (P): CA 64.903 64.903 64.199 0.704
RESID 46 (P): CB 32.100 32.100 32.036 0.064
RESID 47 (L): N 115.053 115.053 119.688 -4.635
RESID 47 (L): HA 4.276 4.276 4.227 0.049
RESID 47 (L): CA 54.820 54.820 56.483 -1.663
RESID 47 (L): CB 42.497 42.497 41.638 0.859
RESID 48 (S): N 114.930 114.930 111.988 2.942
RESID 48 (S): HA 4.418 4.418 4.571 -0.153
RESID 48 (S): CA 57.896 57.896 57.467 0.429
RESID 48 (S): CB 64.328 64.328 65.063 -0.735
RESID 49 (N): N 121.801 121.801 119.994 1.807
RESID 49 (N): HA 4.683 4.683 4.825 -0.142
RESID 49 (N): CA 53.247 53.247 53.128 0.119
RESID 49 (N): CB 39.147 39.147 39.552 -0.405
RESID 50 (G): N 108.685 108.685 110.083 -1.398
RESID 50 (G): CA 45.049 45.049 45.328 -0.279
RESID 51 (V): N 121.162 121.162 121.066 0.096
RESID 51 (V): HA 4.394 4.394 4.365 0.029
RESID 51 (V): CA 59.658 59.658 59.682 -0.024
RESID 51 (V): CB 33.484 33.484 32.284 1.200
RESID 52 (P): HA 4.661 4.661 4.247 0.414
RESID 52 (P): CA 62.893 62.893 62.105 0.788
RESID 52 (P): CB 32.896 32.896 32.822 0.074
RESID 53 (F): N 123.537 123.537 120.403 3.134
RESID 53 (F): HA 4.578 4.578 4.215 0.363
RESID 53 (F): CA 57.762 57.762 59.514 -1.752
RESID 53 (F): CB 40.652 40.652 39.967 0.685
RESID 54 (R): N 124.570 124.570 127.453 -2.883
RESID 54 (R): HA 4.894 4.894 4.612 0.282
RESID 54 (R): CA 54.601 54.601 54.265 0.336
RESID 54 (R): CB 33.401 33.401 31.885 1.516
RESID 55 (G): N 107.998 107.998 110.183 -2.185
RESID 55 (G): CA 45.542 45.542 43.886 1.656
RESID 56 (T): N 114.021 114.021 114.004 0.017
RESID 56 (T): HA 5.777 5.777 5.094 0.683
RESID 56 (T): CA 60.409 60.409 60.486 -0.077
RESID 56 (T): CB 72.641 72.641 71.843 0.798
RESID 57 (Y): N 115.684 115.684 118.471 -2.787
RESID 57 (Y): HA 6.256 6.256 5.488 0.768
RESID 57 (Y): CA 55.645 55.645 55.997 -0.352
RESID 57 (Y): CB 43.352 43.352 41.717 1.635
RESID 58 (I): N 118.048 118.048 121.527 -3.479
RESID 58 (I): HA 4.355 4.355 4.265 0.090
RESID 58 (I): CA 60.009 60.009 59.972 0.037
RESID 58 (I): CB 42.925 42.925 42.185 0.740
RESID 59 (I): N 124.887 124.887 124.470 0.417
RESID 59 (I): HA 5.004 5.004 4.351 0.653
RESID 59 (I): CA 58.275 58.275 59.990 -1.715
RESID 59 (I): CB 40.709 40.709 36.319 4.390
RESID 60 (S): N 122.768 122.768 113.100 9.668
RESID 60 (S): HA 4.835 4.835 4.727 0.108
RESID 60 (S): CA 55.735 55.735 57.730 -1.995
RESID 60 (S): CB 63.250 63.250 65.951 -2.701
RESID 61 (L): N 129.303 129.303 122.507 6.796
RESID 61 (L): HA 3.846 3.846 4.579 -0.733
RESID 61 (L): CA 58.659 58.659 55.994 2.665
RESID 61 (L): CB 41.962 41.962 42.157 -0.195
RESID 62 (D): N 118.454 118.454 118.005 0.449
RESID 62 (D): HA 4.303 4.303 4.803 -0.500
RESID 62 (D): CA 57.114 57.114 54.823 2.291
RESID 62 (D): CB 40.178 40.178 42.376 -2.198
RESID 63 (E): N 115.083 115.083 121.044 -5.961
RESID 63 (E): HA 4.231 4.231 4.478 -0.247
RESID 63 (E): CA 55.915 55.915 55.880 0.035
RESID 63 (E): CB 31.398 31.398 30.582 0.816
RESID 64 (K): N 117.578 117.578 119.492 -1.914
RESID 65 (L): N 119.527 119.527 118.236 1.291
RESID 65 (L): HA 5.150 5.150 4.629 0.521
RESID 65 (L): CA 53.355 53.355 53.763 -0.408
RESID 65 (L): CB 47.627 47.627 46.106 1.521
RESID 66 (I): N 123.527 123.527 122.056 1.471
RESID 66 (I): HA 5.003 5.003 5.050 -0.047
RESID 66 (I): CA 58.348 58.348 58.720 -0.372
RESID 66 (I): CB 42.093 42.093 40.978 1.115
RESID 67 (K): N 125.168 125.168 127.568 -2.400
RESID 67 (K): HA 4.407 4.407 5.019 -0.612
RESID 67 (K): CA 55.282 55.282 54.494 0.788
RESID 67 (K): CB 36.248 36.248 37.190 -0.942
RESID 68 (L): N 123.218 123.218 121.948 1.270
RESID 68 (L): HA 4.798 4.798 4.843 -0.045
RESID 68 (L): CA 54.830 54.830 53.624 1.206
RESID 68 (L): CB 40.826 40.826 42.646 -1.820
RESID 69 (Y): N 119.751 119.751 120.863 -1.112
RESID 69 (Y): HA 5.424 5.424 5.249 0.175
RESID 69 (Y): CA 57.166 57.166 56.704 0.462
RESID 69 (Y): CB 42.319 42.319 42.419 -0.100
RESID 70 (D): N 120.335 120.335 123.340 -3.005
RESID 70 (D): HA 5.042 5.042 5.295 -0.253
RESID 70 (D): CA 52.428 52.428 53.489 -1.061
RESID 70 (D): CB 42.210 42.210 42.217 -0.007
RESID 71 (K): N 117.975 117.975 120.165 -2.190
RESID 71 (K): HA 4.205 4.205 4.059 0.146
RESID 71 (K): CA 58.189 58.189 59.554 -1.365
RESID 71 (K): CB 32.224 32.224 32.159 0.065
RESID 72 (E): N 119.779 119.779 118.242 1.537
RESID 72 (E): HA 4.276 4.276 4.275 0.001
RESID 72 (E): CA 55.823 55.823 56.353 -0.530
RESID 72 (E): CB 29.639 29.639 29.104 0.535
RESID 73 (E): N 112.572 112.572 115.466 -2.894
RESID 73 (E): HA 3.606 3.606 4.190 -0.584
RESID 73 (E): CA 58.091 58.091 57.398 0.693
RESID 73 (E): CB 26.900 26.900 27.917 -1.017
RESID 74 (H): N 118.561 118.561 112.398 6.163
RESID 74 (H): HA 4.872 4.872 4.617 0.255
RESID 74 (H): CA 54.491 54.491 53.563 0.928
RESID 74 (H): CB 28.650 28.650 31.684 -3.034
RESID 75 (C): N 126.459 126.459 122.534 3.925
RESID 75 (C): HA 4.050 4.050 4.030 0.020
RESID 75 (C): CA 58.539 58.539 59.877 -1.338
RESID 75 (C): CB 26.305 26.305 26.510 -0.205
RESID 76 (T): N 123.868 123.868 119.594 4.274
RESID 76 (T): HA 4.115 4.115 4.422 -0.307
RESID 76 (T): CA 62.701 62.701 63.214 -0.513
RESID 76 (T): CB 68.451 68.451 69.879 -1.428
RESID 77 (E): N 120.185 120.185 118.655 1.530
RESID 77 (E): HA 4.175 4.175 4.650 -0.475
RESID 77 (E): CA 54.697 54.697 55.000 -0.303
RESID 77 (E): CB 34.100 34.100 34.111 -0.011
RESID 78 (Q): N 118.401 118.401 117.631 0.770
RESID 78 (Q): HA 4.697 4.697 5.184 -0.487
RESID 78 (Q): CA 53.933 53.933 54.102 -0.169
RESID 78 (Q): CB 31.842 31.842 32.263 -0.421
RESID 79 (Y): N 116.069 116.069 117.262 -1.193
RESID 79 (Y): HA 4.850 4.850 5.007 -0.157
RESID 79 (Y): CA 55.999 55.999 56.636 -0.637
RESID 79 (Y): CB 41.813 41.813 41.961 -0.148
RESID 80 (H): N 119.747 119.747 120.715 -0.968
RESID 80 (H): HA 5.173 5.173 4.703 0.470
RESID 80 (H): CA 55.121 55.121 55.701 -0.580
RESID 80 (H): CB 29.720 29.720 31.760 -2.040
RESID 81 (I): N 126.268 126.268 126.586 -0.318
RESID 81 (I): HA 4.220 4.220 3.823 0.397
RESID 81 (I): CA 61.739 61.739 61.393 0.346
RESID 81 (I): CB 38.354 38.354 36.648 1.706
RESID 82 (L): N 127.552 127.552 128.539 -0.987
RESID 82 (L): HA 4.094 4.094 4.162 -0.068
RESID 82 (L): CA 55.392 55.392 56.799 -1.407
RESID 82 (L): CB 43.115 43.115 42.308 0.807
RESID 83 (K): N 115.809 115.809 115.266 0.543
RESID 83 (K): HA 4.200 4.200 4.544 -0.344
RESID 83 (K): CA 55.693 55.693 55.486 0.207
RESID 83 (K): CB 36.922 36.922 36.212 0.710
RESID 84 (L): N 129.953 129.953 123.238 6.715
RESID 84 (L): HA 4.834 4.834 5.297 -0.463
RESID 84 (L): CA 53.614 53.614 53.956 -0.342
RESID 84 (L): CB 43.767 43.767 46.516 -2.749
RESID 85 (T): N 119.648 119.648 112.860 6.788
RESID 85 (T): HA 4.897 4.897 4.848 0.049
RESID 85 (T): CA 58.717 58.717 60.168 -1.451
RESID 85 (T): CB 72.356 72.356 70.960 1.395
RESID 86 (S): N 108.790 108.790 114.078 -5.288
RESID 86 (S): HA 4.165 4.165 4.375 -0.210
RESID 86 (S): CA 60.370 60.370 60.717 -0.347
RESID 86 (S): CB 63.258 63.258 63.332 -0.074
RESID 87 (K): N 116.161 116.161 115.190 0.971
RESID 87 (K): HA 4.514 4.514 4.418 0.096
RESID 87 (K): CA 56.479 56.479 56.320 0.159
RESID 87 (K): CB 36.364 36.364 34.524 1.840
RESID 88 (E): N 119.485 119.485 121.341 -1.856
RESID 88 (E): HA 5.463 5.463 4.836 0.627
RESID 88 (E): CA 55.595 55.595 55.736 -0.141
RESID 88 (E): CB 35.601 35.601 33.488 2.113
RESID 89 (M): N 122.595 122.595 126.908 -4.313
RESID 89 (M): HA 4.940 4.940 4.892 0.048
RESID 89 (M): CA 53.785 53.785 54.632 -0.847
RESID 89 (M): CB 36.210 36.210 36.210 0.000
RESID 90 (K): N 124.449 124.449 127.562 -3.113
RESID 90 (K): HA 4.795 4.795 4.798 -0.003
RESID 90 (K): CA 55.353 55.353 55.397 -0.043
RESID 90 (K): CB 36.763 36.763 33.213 3.550
RESID 91 (W): N 125.457 125.457 127.584 -2.127
RESID 91 (W): HA 5.514 5.514 4.941 0.573
RESID 91 (W): CA 52.510 52.510 55.989 -3.479
RESID 91 (W): CB 34.752 34.752 29.809 4.943
RESID 92 (E): N 123.111 123.111 126.362 -3.251
RESID 92 (E): HA 4.875 4.875 4.348 0.527
RESID 92 (E): C 176.109 176.109 176.790 -0.681
RESID 92 (E): CA 53.610 53.610 55.933 -2.323
RESID 92 (E): CB 33.384 33.384 32.311 1.073
RESID 93 (N): N 126.757 126.757 124.608 2.149
RESID 93 (N): HA 4.403 4.403 4.400 0.003
RESID 93 (N): CA 54.992 54.992 56.275 -1.283
RESID 93 (N): CB 37.603 37.603 38.607 -1.004
RESID 94 (A): N 130.509 130.509 119.572 10.937
RESID 94 (A): HA 4.205 4.205 3.986 0.219
RESID 94 (A): CA 52.062 52.062 53.938 -1.876
RESID 94 (A): CB 19.010 19.010 16.779 2.231
RESID 95 (S): N 114.601 114.601 115.427 -0.826
RESID 95 (S): HA 4.545 4.545 4.895 -0.350
RESID 95 (S): CA 54.544 54.544 54.005 0.539
RESID 95 (S): CB 63.081 63.081 63.064 0.017
RESID 96 (P): HA 4.304 4.304 4.594 -0.290
RESID 96 (P): CA 64.589 64.589 64.018 0.571
RESID 96 (P): CB 32.258 32.258 31.808 0.450
RESID 97 (K): N 118.117 118.117 116.580 1.537
RESID 97 (K): HA 4.148 4.148 4.100 0.048
RESID 97 (K): CA 57.447 57.447 58.314 -0.867
RESID 97 (K): CB 31.991 31.991 31.569 0.422
RESID 98 (D): N 119.820 119.820 118.939 0.881
RESID 98 (D): HA 4.325 4.325 4.521 -0.196
RESID 98 (D): CA 54.598 54.598 54.695 -0.097
RESID 98 (D): CB 40.782 40.782 41.519 -0.737
RESID 99 (G): N 107.593 107.593 109.253 -1.660
RESID 99 (G): CA 45.636 45.636 45.377 0.259
RESID 100 (N): N 119.859 119.859 121.234 -1.375
RESID 100 (N): HA 4.720 4.720 5.073 -0.353
RESID 100 (N): C 175.832 175.832 175.619 0.213
RESID 100 (N): CA 53.853 53.853 51.831 2.022
RESID 100 (N): CB 38.772 38.772 40.825 -2.053
RESID 101 (S): N 117.380 117.380 114.784 2.596
RESID 101 (S): HA 4.533 4.533 4.512 0.021
RESID 101 (S): C 175.075 175.075 174.378 0.697
RESID 101 (S): CA 57.658 57.658 58.706 -1.048
RESID 101 (S): CB 64.927 64.927 64.195 0.732
RESID 102 (D): N 123.193 123.193 116.638 6.555
RESID 102 (D): HA 4.606 4.606 5.177 -0.571
RESID 102 (D): C 177.297 177.297 175.829 1.468
RESID 102 (D): CA 55.558 55.558 53.308 2.250
RESID 102 (D): CB 40.668 40.668 41.499 -0.831
RESID 103 (K): N 117.188 117.188 120.789 -3.601
RESID 103 (K): HA 5.397 5.397 4.658 0.739
RESID 103 (K): CA 55.561 55.561 55.226 0.335
RESID 103 (K): CB 39.951 39.951 34.051 5.900
RESID 104 (R): N 122.088 122.088 121.499 0.589
RESID 104 (R): HA 4.808 4.808 4.805 0.003
RESID 104 (R): C 174.517 174.517 175.116 -0.599
RESID 104 (R): CA 55.684 55.684 54.592 1.092
RESID 104 (R): CB 33.949 33.949 31.071 2.878
RESID 105 (L): N 126.226 126.226 127.483 -1.257
RESID 105 (L): HA 5.489 5.489 4.479 1.010
RESID 105 (L): CA 55.142 55.142 55.958 -0.816
RESID 105 (L): CB 45.852 45.852 42.330 3.522
RESID 106 (E): N 120.408 120.408 124.181 -3.773
RESID 106 (E): HA 5.345 5.345 4.908 0.437
RESID 106 (E): CA 54.248 54.248 54.750 -0.502
RESID 106 (E): CB 34.552 34.552 30.421 4.131
RESID 107 (K): N 127.864 127.864 119.041 8.823
RESID 107 (K): HA 3.474 3.474 3.397 0.077
RESID 107 (K): CA 56.904 56.904 57.563 -0.659
RESID 107 (K): CB 32.373 32.373 31.895 0.478
RESID 108 (Y): N 127.870 127.870 121.913 5.957
RESID 108 (Y): HA 4.441 4.441 4.536 -0.095
RESID 108 (Y): CA 57.519 57.519 56.692 0.827
RESID 108 (Y): CB 40.123 40.123 38.581 1.542
RESID 109 (N): N 123.534 123.534 125.596 -2.062
RESID 109 (N): HA 4.576 4.576 4.271 0.305
RESID 109 (N): CA 53.020 53.020 53.556 -0.536
RESID 109 (N): CB 40.596 40.596 38.118 2.478
N HA C CA CB H
RESID 3 (E): 0.954 -0.173 ----- 1.117 -0.431 -----
RESID 4 (D): -0.096 0.083 ----- -0.886 1.647 -----
RESID 5 (D): 2.382 -0.226 ----- -0.155 -1.333 -----
RESID 6 (K): 2.008 -0.457 ----- 0.767 -2.579 -----
RESID 7 (V): -0.669 -0.047 ----- -0.542 1.584 -----
RESID 8 (E): 1.774 0.073 ----- -0.869 -2.973 -----
RESID 9 (I): 1.515 -0.365 ----- -0.947 -0.535 -----
RESID 10 (P): ----- -0.016 ----- 0.915 0.476 -----
RESID 11 (Q): -3.960 0.002 -2.271 -2.604 0.045 -----
RESID 12 (L): -2.858 -0.174 ----- 0.427 1.539 -----
RESID 13 (V): -2.456 -0.413 ----- 0.723 1.810 -----
RESID 14 (G): 8.169 ----- ----- -0.958 ----- -----
RESID 15 (K): 1.859 0.336 ----- 0.168 0.234 -----
RESID 16 (W): 2.826 -0.023 ----- -1.175 2.283 -----
RESID 17 (I): -2.165 0.256 ----- -1.241 -0.036 -----
RESID 18 (V): -2.107 -0.123 ----- 0.383 0.515 -----
RESID 19 (K): 8.108 0.213 ----- -1.952 2.399 -----
RESID 20 (E): -1.456 -0.191 ----- -0.952 2.037 -----
RESID 21 (P): ----- 0.075 ----- 0.108 2.374 -----
RESID 22 (V): -0.146 0.087 ----- -1.131 0.789 -----
RESID 23 (L): 4.300 -0.175 ----- 0.120 0.125 -----
RESID 24 (Q): -0.585 -0.097 ----- -0.293 0.512 -----
RESID 25 (D): -0.408 -0.251 ----- 0.056 -0.249 -----
RESID 26 (D): -1.261 0.120 ----- -0.421 -0.211 -----
RESID 27 (F): -0.237 0.119 ----- -1.657 0.687 -----
RESID 28 (V): -0.126 0.086 ----- 1.219 1.208 -----
RESID 29 (T): 3.771 0.082 ----- 0.682 -0.950 -----
RESID 30 (C): 1.516 0.601 ----- -1.622 1.137 -----
RESID 31 (Y): -0.108 -0.179 ----- 0.564 2.150 -----
RESID 32 (T): 1.441 0.256 ----- 1.069 -0.572 -----
RESID 33 (F): 1.293 -0.062 ----- 1.468 0.159 -----
RESID 34 (N): -2.588 0.539 ----- -0.914 1.382 -----
RESID 35 (A): 7.429 -0.075 ----- 0.413 -0.725 -----
RESID 36 (D): 3.889 -0.277 ----- -1.466 -2.011 -----
RESID 37 (K): -10.983 -0.907 ----- 0.841 -5.307 -----
RESID 38 (T): 2.488 0.200 ----- 0.973 1.013 -----
RESID 39 (Y): -0.464 0.176 ----- 0.499 2.014 -----
RESID 40 (E): 0.572 -0.022 ----- -0.551 0.747 -----
RESID 41 (V): -0.471 0.478 ----- -0.356 -0.477 -----
RESID 42 (Y): 3.752 -0.137 ----- 1.234 1.972 -----
RESID 43 (T): 6.075 0.051 ----- 0.992 -0.391 -----
RESID 44 (G): -0.837 ----- ----- -0.170 ----- -----
RESID 45 (S): 1.834 0.371 ----- -2.504 1.427 -----
RESID 46 (P): ----- -0.038 ----- 0.704 0.064 -----
RESID 47 (L): -4.635 0.049 ----- -1.663 0.859 -----
RESID 48 (S): 2.942 -0.153 ----- 0.429 -0.735 -----
RESID 49 (N): 1.807 -0.142 ----- 0.119 -0.405 -----
RESID 50 (G): -1.398 ----- ----- -0.279 ----- -----
RESID 51 (V): 0.096 0.029 ----- -0.024 1.200 -----
RESID 52 (P): ----- 0.414 ----- 0.788 0.074 -----
RESID 53 (F): 3.134 0.363 ----- -1.752 0.685 -----
RESID 54 (R): -2.883 0.282 ----- 0.336 1.516 -----
RESID 55 (G): -2.185 ----- ----- 1.656 ----- -----
RESID 56 (T): 0.017 0.683 ----- -0.077 0.798 -----
RESID 57 (Y): -2.787 0.768 ----- -0.352 1.635 -----
RESID 58 (I): -3.479 0.090 ----- 0.037 0.740 -----
RESID 59 (I): 0.417 0.653 ----- -1.715 4.390 -----
RESID 60 (S): 9.668 0.108 ----- -1.995 -2.701 -----
RESID 61 (L): 6.796 -0.733 ----- 2.665 -0.195 -----
RESID 62 (D): 0.449 -0.500 ----- 2.291 -2.198 -----
RESID 63 (E): -5.961 -0.247 ----- 0.035 0.816 -----
RESID 64 (K): -1.914 ----- ----- ----- ----- -----
RESID 65 (L): 1.291 0.521 ----- -0.408 1.521 -----
RESID 66 (I): 1.471 -0.047 ----- -0.372 1.115 -----
RESID 67 (K): -2.400 -0.612 ----- 0.788 -0.942 -----
RESID 68 (L): 1.270 -0.045 ----- 1.206 -1.820 -----
RESID 69 (Y): -1.112 0.175 ----- 0.462 -0.100 -----
RESID 70 (D): -3.005 -0.253 ----- -1.061 -0.007 -----
RESID 71 (K): -2.190 0.146 ----- -1.365 0.065 -----
RESID 72 (E): 1.537 0.001 ----- -0.530 0.535 -----
RESID 73 (E): -2.894 -0.584 ----- 0.693 -1.017 -----
RESID 74 (H): 6.163 0.255 ----- 0.928 -3.034 -----
RESID 75 (C): 3.925 0.020 ----- -1.338 -0.205 -----
RESID 76 (T): 4.274 -0.307 ----- -0.513 -1.428 -----
RESID 77 (E): 1.530 -0.475 ----- -0.303 -0.011 -----
RESID 78 (Q): 0.770 -0.487 ----- -0.169 -0.421 -----
RESID 79 (Y): -1.193 -0.157 ----- -0.637 -0.148 -----
RESID 80 (H): -0.968 0.470 ----- -0.580 -2.040 -----
RESID 81 (I): -0.318 0.397 ----- 0.346 1.706 -----
RESID 82 (L): -0.987 -0.068 ----- -1.407 0.807 -----
RESID 83 (K): 0.543 -0.344 ----- 0.207 0.710 -----
RESID 84 (L): 6.715 -0.463 ----- -0.342 -2.749 -----
RESID 85 (T): 6.788 0.049 ----- -1.451 1.395 -----
RESID 86 (S): -5.288 -0.210 ----- -0.347 -0.074 -----
RESID 87 (K): 0.971 0.096 ----- 0.159 1.840 -----
RESID 88 (E): -1.856 0.627 ----- -0.141 2.113 -----
RESID 89 (M): -4.313 0.048 ----- -0.847 0.000 -----
RESID 90 (K): -3.113 -0.003 ----- -0.043 3.550 -----
RESID 91 (W): -2.127 0.573 ----- -3.479 4.943 -----
RESID 92 (E): -3.251 0.527 -0.681 -2.323 1.073 -----
RESID 93 (N): 2.149 0.003 ----- -1.283 -1.004 -----
RESID 94 (A): 10.937 0.219 ----- -1.876 2.231 -----
RESID 95 (S): -0.826 -0.350 ----- 0.539 0.017 -----
RESID 96 (P): ----- -0.290 ----- 0.571 0.450 -----
RESID 97 (K): 1.537 0.048 ----- -0.867 0.422 -----
RESID 98 (D): 0.881 -0.196 ----- -0.097 -0.737 -----
RESID 99 (G): -1.660 ----- ----- 0.259 ----- -----
RESID 100 (N): -1.375 -0.353 0.213 2.022 -2.053 -----
RESID 101 (S): 2.596 0.021 0.697 -1.048 0.732 -----
RESID 102 (D): 6.555 -0.571 1.468 2.250 -0.831 -----
RESID 103 (K): -3.601 0.739 ----- 0.335 5.900 -----
RESID 104 (R): 0.589 0.003 -0.599 1.092 2.878 -----
RESID 105 (L): -1.257 1.010 ----- -0.816 3.522 -----
RESID 106 (E): -3.773 0.437 ----- -0.502 4.131 -----
RESID 107 (K): 8.823 0.077 ----- -0.659 0.478 -----
RESID 108 (Y): 5.957 -0.095 ----- 0.827 1.542 -----
RESID 109 (N): -2.062 0.305 ----- -0.536 2.478 -----
DATA CS_STAT_INFO N RMS: 3.666 ppm Count: 102 Average Difference: -0.605 +/- 3.634 ppm
DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 102 Average Difference: -0.020 +/- 0.347 ppm
DATA CS_STAT_INFO C RMS: 1.202 ppm Count: 6 Average Difference: 0.196 +/- 1.299 ppm
DATA CS_STAT_INFO CA RMS: 1.110 ppm Count: 107 Average Difference: 0.181 +/- 1.100 ppm
DATA CS_STAT_INFO CB RMS: 1.801 ppm Count: 102 Average Difference: -0.445 +/- 1.754 ppm
DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
############################################################################
For conformer 5:
Atom Original Corrected SPARTA Difference
RESID 2 (D): HA 4.520 4.520 4.408 0.112
RESID 2 (D): CA 55.206 55.206 54.630 0.576
RESID 2 (D): CB 41.225 41.225 41.101 0.124
RESID 3 (E): N 119.869 119.869 120.664 -0.795
RESID 3 (E): HA 4.199 4.199 4.428 -0.229
RESID 3 (E): CA 57.029 57.029 56.409 0.620
RESID 3 (E): CB 29.820 29.820 30.138 -0.318
RESID 4 (D): N 119.650 119.650 120.904 -1.254
RESID 4 (D): HA 4.440 4.440 4.717 -0.277
RESID 4 (D): CA 55.118 55.118 53.720 1.398
RESID 4 (D): CB 41.245 41.245 41.279 -0.034
RESID 5 (D): N 119.339 119.339 118.825 0.514
RESID 5 (D): HA 4.630 4.630 4.276 0.354
RESID 5 (D): CA 53.761 53.761 55.022 -1.260
RESID 5 (D): CB 40.866 40.866 39.999 0.867
RESID 6 (K): N 121.265 121.265 113.742 7.523
RESID 6 (K): HA 4.217 4.217 3.949 0.268
RESID 6 (K): CA 56.109 56.109 56.851 -0.742
RESID 6 (K): CB 33.916 33.916 31.516 2.400
RESID 7 (V): N 122.743 122.743 120.741 2.002
RESID 7 (V): HA 4.051 4.051 4.513 -0.462
RESID 7 (V): CA 62.504 62.504 61.362 1.142
RESID 7 (V): CB 33.738 33.738 32.165 1.573
RESID 8 (E): N 129.254 129.254 127.586 1.668
RESID 8 (E): HA 4.604 4.604 4.508 0.096
RESID 8 (E): CA 54.083 54.083 56.033 -1.950
RESID 8 (E): CB 30.047 30.047 31.750 -1.703
RESID 9 (I): N 123.662 123.662 122.487 1.175
RESID 9 (I): HA 3.819 3.819 4.171 -0.352
RESID 9 (I): CA 63.426 63.426 64.514 -1.088
RESID 9 (I): CB 34.840 34.840 36.797 -1.957
RESID 10 (P): HA 4.338 4.338 4.349 -0.011
RESID 10 (P): CA 65.786 65.786 64.775 1.011
RESID 10 (P): CB 31.859 31.859 31.244 0.615
RESID 11 (Q): N 112.602 112.602 118.903 -6.301
RESID 11 (Q): HA 4.222 4.222 4.163 0.059
RESID 11 (Q): C 176.461 176.461 178.121 -1.660
RESID 11 (Q): CA 55.805 55.805 58.225 -2.420
RESID 11 (Q): CB 27.861 27.861 27.808 0.053
RESID 12 (L): N 119.555 119.555 121.893 -2.338
RESID 12 (L): HA 3.908 3.908 4.091 -0.183
RESID 12 (L): CA 58.115 58.115 57.950 0.166
RESID 12 (L): CB 43.303 43.303 41.873 1.430
RESID 13 (V): N 112.720 112.720 115.500 -2.780
RESID 13 (V): HA 3.752 3.752 3.926 -0.174
RESID 13 (V): CA 64.717 64.717 64.173 0.544
RESID 13 (V): CB 32.029 32.029 30.356 1.673
RESID 14 (G): N 116.042 116.042 107.493 8.549
RESID 14 (G): CA 43.751 43.751 44.253 -0.502
RESID 15 (K): N 120.788 120.788 120.204 0.584
RESID 15 (K): HA 5.185 5.185 4.256 0.929
RESID 15 (K): CA 55.797 55.797 56.414 -0.617
RESID 15 (K): CB 35.159 35.159 33.513 1.646
RESID 16 (W): N 123.983 123.983 120.690 3.293
RESID 16 (W): HA 4.915 4.915 4.959 -0.044
RESID 16 (W): CA 55.800 55.800 56.317 -0.517
RESID 16 (W): CB 34.179 34.179 33.002 1.177
RESID 17 (I): N 122.229 122.229 121.304 0.925
RESID 17 (I): HA 4.892 4.892 4.801 0.091
RESID 17 (I): CA 58.782 58.782 59.374 -0.592
RESID 17 (I): CB 40.584 40.584 41.988 -1.404
RESID 18 (V): N 126.326 126.326 126.066 0.260
RESID 18 (V): HA 3.841 3.841 4.109 -0.268
RESID 18 (V): CA 64.643 64.643 62.792 1.851
RESID 18 (V): CB 31.568 31.568 32.427 -0.859
RESID 19 (K): N 129.061 129.061 121.832 7.229
RESID 19 (K): HA 4.456 4.456 4.285 0.171
RESID 19 (K): CA 54.524 54.524 56.816 -2.292
RESID 19 (K): CB 33.173 33.173 30.893 2.280
RESID 20 (E): N 118.305 118.305 119.588 -1.283
RESID 20 (E): HA 4.390 4.390 4.597 -0.207
RESID 20 (E): CA 54.118 54.118 54.327 -0.209
RESID 20 (E): CB 33.513 33.513 31.947 1.567
RESID 21 (P): HA 4.607 4.607 4.472 0.135
RESID 21 (P): CA 62.630 62.630 62.830 -0.200
RESID 21 (P): CB 34.790 34.790 32.101 2.689
RESID 22 (V): N 119.998 119.998 120.074 -0.076
RESID 22 (V): HA 4.017 4.017 4.008 0.009
RESID 22 (V): CA 62.374 62.374 63.112 -0.738
RESID 22 (V): CB 32.937 32.937 32.136 0.801
RESID 23 (L): N 128.343 128.343 124.734 3.609
RESID 23 (L): HA 4.447 4.447 4.698 -0.251
RESID 23 (L): CA 54.190 54.190 54.633 -0.443
RESID 23 (L): CB 42.828 42.828 42.871 -0.043
RESID 24 (Q): N 117.971 117.971 117.706 0.265
RESID 24 (Q): HA 4.260 4.260 4.417 -0.157
RESID 24 (Q): CA 55.598 55.598 55.154 0.444
RESID 24 (Q): CB 30.104 30.104 29.716 0.388
RESID 25 (D): N 117.501 117.501 118.732 -1.231
RESID 25 (D): HA 4.206 4.206 4.366 -0.160
RESID 25 (D): CA 55.769 55.769 55.151 0.618
RESID 25 (D): CB 39.962 39.962 40.096 -0.134
RESID 26 (D): N 112.782 112.782 113.877 -1.095
RESID 26 (D): HA 4.335 4.335 4.322 0.013
RESID 26 (D): CA 55.159 55.159 55.576 -0.417
RESID 26 (D): CB 39.737 39.737 40.225 -0.488
RESID 27 (F): N 118.623 118.623 120.564 -1.941
RESID 27 (F): HA 4.427 4.427 4.384 0.043
RESID 27 (F): CA 58.011 58.011 58.630 -0.619
RESID 27 (F): CB 40.533 40.533 38.079 2.454
RESID 28 (V): N 119.117 119.117 120.818 -1.701
RESID 28 (V): HA 4.500 4.500 4.742 -0.242
RESID 28 (V): CA 60.900 60.900 59.559 1.341
RESID 28 (V): CB 36.175 36.175 34.914 1.261
RESID 29 (T): N 124.304 124.304 117.246 7.058
RESID 29 (T): HA 5.212 5.212 5.107 0.105
RESID 29 (T): CA 62.051 62.051 61.840 0.211
RESID 29 (T): CB 70.541 70.541 71.963 -1.423
RESID 30 (C): N 123.969 123.969 122.870 1.099
RESID 30 (C): HA 5.581 5.581 5.288 0.293
RESID 30 (C): CA 56.066 56.066 56.262 -0.196
RESID 30 (C): CB 31.010 31.010 29.239 1.771
RESID 31 (Y): N 125.131 125.131 124.704 0.427
RESID 31 (Y): HA 5.165 5.165 4.566 0.599
RESID 31 (Y): CA 57.270 57.270 57.327 -0.057
RESID 31 (Y): CB 43.631 43.631 37.192 6.439
RESID 32 (T): N 118.682 118.682 121.640 -2.958
RESID 32 (T): HA 5.122 5.122 4.348 0.774
RESID 32 (T): CA 61.828 61.828 63.117 -1.289
RESID 32 (T): CB 70.848 70.848 68.474 2.374
RESID 33 (F): N 123.161 123.161 127.371 -4.210
RESID 33 (F): HA 4.844 4.844 4.482 0.362
RESID 33 (F): CA 57.983 57.983 59.285 -1.302
RESID 33 (F): CB 40.905 40.905 39.619 1.286
RESID 34 (N): N 119.699 119.699 118.225 1.474
RESID 34 (N): HA 5.355 5.355 4.991 0.364
RESID 34 (N): CA 52.483 52.483 51.629 0.854
RESID 34 (N): CB 41.443 41.443 41.847 -0.404
RESID 35 (A): N 128.044 128.044 121.612 6.432
RESID 35 (A): HA 4.167 4.167 4.185 -0.018
RESID 35 (A): CA 54.814 54.814 54.801 0.013
RESID 35 (A): CB 18.405 18.405 19.266 -0.861
RESID 36 (D): N 116.944 116.944 112.183 4.761
RESID 36 (D): HA 4.437 4.437 4.694 -0.257
RESID 36 (D): CA 53.395 53.395 54.540 -1.145
RESID 36 (D): CB 39.512 39.512 41.328 -1.816
RESID 37 (K): N 108.202 108.202 120.324 -12.122
RESID 37 (K): HA 3.264 3.264 4.252 -0.988
RESID 37 (K): CA 59.074 59.074 57.657 1.417
RESID 37 (K): CB 27.597 27.597 32.958 -5.361
RESID 38 (T): N 107.877 107.877 108.966 -1.089
RESID 38 (T): HA 5.403 5.403 4.840 0.563
RESID 38 (T): CA 61.011 61.011 60.721 0.290
RESID 38 (T): CB 72.829 72.829 71.352 1.477
RESID 39 (Y): N 117.837 117.837 116.836 1.001
RESID 39 (Y): HA 5.714 5.714 5.283 0.431
RESID 39 (Y): CA 55.742 55.742 55.263 0.479
RESID 39 (Y): CB 43.579 43.579 41.204 2.375
RESID 40 (E): N 118.677 118.677 119.238 -0.561
RESID 40 (E): HA 5.253 5.253 5.089 0.164
RESID 40 (E): CA 54.059 54.059 56.319 -2.260
RESID 40 (E): CB 34.955 34.955 33.545 1.410
RESID 41 (V): N 121.838 121.838 122.033 -0.195
RESID 41 (V): HA 5.159 5.159 5.004 0.155
RESID 41 (V): CA 59.540 59.540 60.539 -0.999
RESID 41 (V): CB 35.324 35.324 35.947 -0.623
RESID 42 (Y): N 126.740 126.740 119.377 7.363
RESID 42 (Y): HA 4.815 4.815 4.684 0.131
RESID 42 (Y): CA 56.841 56.841 58.365 -1.524
RESID 42 (Y): CB 42.293 42.293 40.908 1.385
RESID 43 (T): N 122.111 122.111 121.920 0.191
RESID 43 (T): HA 5.126 5.126 4.637 0.489
RESID 43 (T): CA 60.915 60.915 60.936 -0.021
RESID 43 (T): CB 70.667 70.667 70.192 0.475
RESID 44 (G): N 112.123 112.123 114.764 -2.641
RESID 44 (G): CA 45.038 45.038 44.433 0.605
RESID 45 (S): N 118.181 118.181 115.515 2.666
RESID 45 (S): HA 4.736 4.736 4.523 0.213
RESID 45 (S): CA 55.721 55.721 57.315 -1.594
RESID 45 (S): CB 64.234 64.234 64.026 0.208
RESID 46 (P): HA 4.278 4.278 4.610 -0.332
RESID 46 (P): CA 64.903 64.903 63.861 1.042
RESID 46 (P): CB 32.100 32.100 32.110 -0.010
RESID 47 (L): N 115.053 115.053 120.006 -4.953
RESID 47 (L): HA 4.276 4.276 4.410 -0.134
RESID 47 (L): CA 54.820 54.820 55.820 -1.000
RESID 47 (L): CB 42.497 42.497 42.497 0.000
RESID 48 (S): N 114.930 114.930 112.537 2.393
RESID 48 (S): HA 4.418 4.418 4.502 -0.084
RESID 48 (S): CA 57.896 57.896 57.513 0.383
RESID 48 (S): CB 64.328 64.328 65.001 -0.673
RESID 49 (N): N 121.801 121.801 121.713 0.088
RESID 49 (N): HA 4.683 4.683 4.808 -0.125
RESID 49 (N): CA 53.247 53.247 53.724 -0.477
RESID 49 (N): CB 39.147 39.147 36.876 2.271
RESID 50 (G): N 108.685 108.685 108.971 -0.286
RESID 50 (G): CA 45.049 45.049 45.535 -0.486
RESID 51 (V): N 121.162 121.162 122.623 -1.461
RESID 51 (V): HA 4.394 4.394 4.435 -0.041
RESID 51 (V): CA 59.658 59.658 59.611 0.047
RESID 51 (V): CB 33.484 33.484 33.030 0.454
RESID 52 (P): HA 4.661 4.661 4.526 0.135
RESID 52 (P): CA 62.893 62.893 61.928 0.965
RESID 52 (P): CB 32.896 32.896 32.696 0.200
RESID 53 (F): N 123.537 123.537 120.866 2.671
RESID 53 (F): HA 4.578 4.578 4.308 0.270
RESID 53 (F): CA 57.762 57.762 58.334 -0.572
RESID 53 (F): CB 40.652 40.652 39.807 0.845
RESID 54 (R): N 124.570 124.570 122.407 2.163
RESID 54 (R): HA 4.894 4.894 4.796 0.098
RESID 54 (R): CA 54.601 54.601 54.662 -0.061
RESID 54 (R): CB 33.401 33.401 31.281 2.120
RESID 55 (G): N 107.998 107.998 109.518 -1.520
RESID 55 (G): CA 45.542 45.542 44.160 1.382
RESID 56 (T): N 114.021 114.021 116.851 -2.830
RESID 56 (T): HA 5.777 5.777 4.986 0.791
RESID 56 (T): CA 60.409 60.409 61.452 -1.043
RESID 56 (T): CB 72.641 72.641 71.729 0.912
RESID 57 (Y): N 115.684 115.684 122.091 -6.407
RESID 57 (Y): HA 6.256 6.256 5.388 0.868
RESID 57 (Y): CA 55.645 55.645 55.632 0.014
RESID 57 (Y): CB 43.352 43.352 40.452 2.900
RESID 58 (I): N 118.048 118.048 119.067 -1.019
RESID 58 (I): HA 4.355 4.355 4.320 0.035
RESID 58 (I): CA 60.009 60.009 60.600 -0.591
RESID 58 (I): CB 42.925 42.925 41.727 1.198
RESID 59 (I): N 124.887 124.887 124.938 -0.051
RESID 59 (I): HA 5.004 5.004 4.917 0.087
RESID 59 (I): CA 58.275 58.275 59.781 -1.506
RESID 59 (I): CB 40.709 40.709 41.952 -1.243
RESID 60 (S): N 122.768 122.768 120.180 2.588
RESID 60 (S): HA 4.835 4.835 4.779 0.056
RESID 60 (S): CA 55.735 55.735 57.167 -1.433
RESID 60 (S): CB 63.250 63.250 64.660 -1.410
RESID 61 (L): N 129.303 129.303 124.739 4.564
RESID 61 (L): HA 3.846 3.846 4.194 -0.348
RESID 61 (L): CA 58.659 58.659 57.619 1.040
RESID 61 (L): CB 41.962 41.962 41.352 0.610
RESID 62 (D): N 118.454 118.454 118.657 -0.203
RESID 62 (D): HA 4.303 4.303 4.558 -0.255
RESID 62 (D): CA 57.114 57.114 56.484 0.629
RESID 62 (D): CB 40.178 40.178 40.679 -0.501
RESID 63 (E): N 115.083 115.083 119.981 -4.898
RESID 63 (E): HA 4.231 4.231 4.251 -0.020
RESID 63 (E): CA 55.915 55.915 55.786 0.129
RESID 63 (E): CB 31.398 31.398 28.123 3.275
RESID 64 (K): N 117.578 117.578 123.189 -5.611
RESID 65 (L): N 119.527 119.527 123.315 -3.788
RESID 65 (L): HA 5.150 5.150 5.117 0.033
RESID 65 (L): CA 53.355 53.355 54.003 -0.648
RESID 65 (L): CB 47.627 47.627 46.817 0.810
RESID 66 (I): N 123.527 123.527 119.384 4.143
RESID 66 (I): HA 5.003 5.003 5.200 -0.197
RESID 66 (I): CA 58.348 58.348 59.736 -1.388
RESID 66 (I): CB 42.093 42.093 42.026 0.067
RESID 67 (K): N 125.168 125.168 125.038 0.130
RESID 67 (K): HA 4.407 4.407 5.309 -0.902
RESID 67 (K): CA 55.282 55.282 54.459 0.823
RESID 67 (K): CB 36.248 36.248 36.976 -0.728
RESID 68 (L): N 123.218 123.218 119.792 3.426
RESID 68 (L): HA 4.798 4.798 4.817 -0.019
RESID 68 (L): CA 54.830 54.830 54.504 0.326
RESID 68 (L): CB 40.826 40.826 45.411 -4.585
RESID 69 (Y): N 119.751 119.751 120.575 -0.824
RESID 69 (Y): HA 5.424 5.424 4.730 0.694
RESID 69 (Y): CA 57.166 57.166 57.649 -0.483
RESID 69 (Y): CB 42.319 42.319 41.366 0.953
RESID 70 (D): N 120.335 120.335 124.425 -4.090
RESID 70 (D): HA 5.042 5.042 4.508 0.534
RESID 70 (D): CA 52.428 52.428 52.590 -0.162
RESID 70 (D): CB 42.210 42.210 42.166 0.043
RESID 71 (K): N 117.975 117.975 117.664 0.311
RESID 71 (K): HA 4.205 4.205 4.193 0.012
RESID 71 (K): CA 58.189 58.189 58.392 -0.203
RESID 71 (K): CB 32.224 32.224 32.311 -0.087
RESID 72 (E): N 119.779 119.779 117.508 2.271
RESID 72 (E): HA 4.276 4.276 4.358 -0.082
RESID 72 (E): CA 55.823 55.823 56.166 -0.343
RESID 72 (E): CB 29.639 29.639 29.707 -0.068
RESID 73 (E): N 112.572 112.572 115.059 -2.487
RESID 73 (E): HA 3.606 3.606 4.133 -0.527
RESID 73 (E): CA 58.091 58.091 57.527 0.564
RESID 73 (E): CB 26.900 26.900 27.075 -0.175
RESID 74 (H): N 118.561 118.561 112.075 6.486
RESID 74 (H): HA 4.872 4.872 4.637 0.235
RESID 74 (H): CA 54.491 54.491 54.707 -0.216
RESID 74 (H): CB 28.650 28.650 30.051 -1.401
RESID 75 (C): N 126.459 126.459 120.942 5.517
RESID 75 (C): HA 4.050 4.050 3.577 0.473
RESID 75 (C): CA 58.539 58.539 58.803 -0.264
RESID 75 (C): CB 26.305 26.305 27.585 -1.280
RESID 76 (T): N 123.868 123.868 119.298 4.570
RESID 76 (T): HA 4.115 4.115 4.285 -0.170
RESID 76 (T): CA 62.701 62.701 64.525 -1.824
RESID 76 (T): CB 68.451 68.451 69.737 -1.287
RESID 77 (E): N 120.185 120.185 118.925 1.260
RESID 77 (E): HA 4.175 4.175 4.543 -0.368
RESID 77 (E): CA 54.697 54.697 55.767 -1.070
RESID 77 (E): CB 34.100 34.100 33.877 0.223
RESID 78 (Q): N 118.401 118.401 117.602 0.799
RESID 78 (Q): HA 4.697 4.697 5.147 -0.450
RESID 78 (Q): CA 53.933 53.933 53.791 0.142
RESID 78 (Q): CB 31.842 31.842 32.303 -0.461
RESID 79 (Y): N 116.069 116.069 117.371 -1.302
RESID 79 (Y): HA 4.850 4.850 4.895 -0.045
RESID 79 (Y): CA 55.999 55.999 56.455 -0.456
RESID 79 (Y): CB 41.813 41.813 41.906 -0.093
RESID 80 (H): N 119.747 119.747 120.329 -0.582
RESID 80 (H): HA 5.173 5.173 4.667 0.506
RESID 80 (H): CA 55.121 55.121 54.844 0.277
RESID 80 (H): CB 29.720 29.720 31.679 -1.959
RESID 81 (I): N 126.268 126.268 127.209 -0.941
RESID 81 (I): HA 4.220 4.220 3.654 0.566
RESID 81 (I): CA 61.739 61.739 61.555 0.184
RESID 81 (I): CB 38.354 38.354 35.974 2.380
RESID 82 (L): N 127.552 127.552 127.550 0.002
RESID 82 (L): HA 4.094 4.094 4.094 -0.000
RESID 82 (L): CA 55.392 55.392 57.187 -1.795
RESID 82 (L): CB 43.115 43.115 42.274 0.841
RESID 83 (K): N 115.809 115.809 114.263 1.546
RESID 83 (K): HA 4.200 4.200 4.537 -0.337
RESID 83 (K): CA 55.693 55.693 55.788 -0.095
RESID 83 (K): CB 36.922 36.922 36.260 0.662
RESID 84 (L): N 129.953 129.953 121.009 8.944
RESID 84 (L): HA 4.834 4.834 5.268 -0.434
RESID 84 (L): CA 53.614 53.614 53.821 -0.207
RESID 84 (L): CB 43.767 43.767 46.556 -2.789
RESID 85 (T): N 119.648 119.648 112.514 7.134
RESID 85 (T): HA 4.897 4.897 5.397 -0.500
RESID 85 (T): CA 58.717 58.717 59.905 -1.188
RESID 85 (T): CB 72.356 72.356 72.103 0.253
RESID 86 (S): N 108.790 108.790 115.303 -6.513
RESID 86 (S): HA 4.165 4.165 4.241 -0.076
RESID 86 (S): CA 60.370 60.370 61.124 -0.754
RESID 86 (S): CB 63.258 63.258 62.891 0.367
RESID 87 (K): N 116.161 116.161 114.478 1.683
RESID 87 (K): HA 4.514 4.514 4.352 0.162
RESID 87 (K): CA 56.479 56.479 55.825 0.654
RESID 87 (K): CB 36.364 36.364 33.990 2.374
RESID 88 (E): N 119.485 119.485 119.167 0.318
RESID 88 (E): HA 5.463 5.463 5.306 0.157
RESID 88 (E): CA 55.595 55.595 55.675 -0.080
RESID 88 (E): CB 35.601 35.601 34.332 1.269
RESID 89 (M): N 122.595 122.595 121.362 1.233
RESID 89 (M): HA 4.940 4.940 4.903 0.037
RESID 89 (M): CA 53.785 53.785 54.937 -1.152
RESID 89 (M): CB 36.210 36.210 36.848 -0.638
RESID 90 (K): N 124.449 124.449 123.292 1.157
RESID 90 (K): HA 4.795 4.795 4.781 0.014
RESID 90 (K): CA 55.353 55.353 55.777 -0.424
RESID 90 (K): CB 36.763 36.763 33.255 3.508
RESID 91 (W): N 125.457 125.457 127.145 -1.688
RESID 91 (W): HA 5.514 5.514 4.995 0.519
RESID 91 (W): CA 52.510 52.510 56.198 -3.688
RESID 91 (W): CB 34.752 34.752 29.992 4.760
RESID 92 (E): N 123.111 123.111 125.405 -2.294
RESID 92 (E): HA 4.875 4.875 4.321 0.554
RESID 92 (E): C 176.109 176.109 176.944 -0.835
RESID 92 (E): CA 53.610 53.610 56.042 -2.432
RESID 92 (E): CB 33.384 33.384 31.656 1.728
RESID 93 (N): N 126.757 126.757 122.801 3.956
RESID 93 (N): HA 4.403 4.403 4.444 -0.041
RESID 93 (N): CA 54.992 54.992 56.533 -1.541
RESID 93 (N): CB 37.603 37.603 38.684 -1.081
RESID 94 (A): N 130.509 130.509 119.555 10.954
RESID 94 (A): HA 4.205 4.205 4.130 0.075
RESID 94 (A): CA 52.062 52.062 54.274 -2.212
RESID 94 (A): CB 19.010 19.010 17.031 1.979
RESID 95 (S): N 114.601 114.601 114.549 0.052
RESID 95 (S): HA 4.545 4.545 4.918 -0.373
RESID 95 (S): CA 54.544 54.544 54.806 -0.262
RESID 95 (S): CB 63.081 63.081 63.674 -0.593
RESID 96 (P): HA 4.304 4.304 4.572 -0.268
RESID 96 (P): CA 64.589 64.589 64.080 0.509
RESID 96 (P): CB 32.258 32.258 31.924 0.334
RESID 97 (K): N 118.117 118.117 118.676 -0.559
RESID 97 (K): HA 4.148 4.148 4.170 -0.022
RESID 97 (K): CA 57.447 57.447 58.580 -1.133
RESID 97 (K): CB 31.991 31.991 31.929 0.062
RESID 98 (D): N 119.820 119.820 117.255 2.565
RESID 98 (D): HA 4.325 4.325 4.569 -0.244
RESID 98 (D): CA 54.598 54.598 54.372 0.226
RESID 98 (D): CB 40.782 40.782 41.422 -0.640
RESID 99 (G): N 107.593 107.593 108.107 -0.514
RESID 99 (G): CA 45.636 45.636 44.816 0.821
RESID 100 (N): N 119.859 119.859 122.234 -2.375
RESID 100 (N): HA 4.720 4.720 4.901 -0.181
RESID 100 (N): C 175.832 175.832 173.595 2.237
RESID 100 (N): CA 53.853 53.853 51.965 1.888
RESID 100 (N): CB 38.772 38.772 41.604 -2.832
RESID 101 (S): N 117.380 117.380 114.023 3.357
RESID 101 (S): HA 4.533 4.533 4.861 -0.328
RESID 101 (S): C 175.075 175.075 174.059 1.016
RESID 101 (S): CA 57.658 57.658 57.336 0.322
RESID 101 (S): CB 64.927 64.927 66.068 -1.141
RESID 102 (D): N 123.193 123.193 118.783 4.410
RESID 102 (D): HA 4.606 4.606 5.056 -0.450
RESID 102 (D): C 177.297 177.297 176.549 0.748
RESID 102 (D): CA 55.558 55.558 53.213 2.345
RESID 102 (D): CB 40.668 40.668 41.774 -1.106
RESID 103 (K): N 117.188 117.188 119.869 -2.681
RESID 103 (K): HA 5.397 5.397 4.515 0.882
RESID 103 (K): CA 55.561 55.561 55.892 -0.331
RESID 103 (K): CB 39.951 39.951 33.929 6.022
RESID 104 (R): N 122.088 122.088 119.055 3.033
RESID 104 (R): HA 4.808 4.808 4.818 -0.010
RESID 104 (R): C 174.517 174.517 175.066 -0.549
RESID 104 (R): CA 55.684 55.684 54.771 0.913
RESID 104 (R): CB 33.949 33.949 30.592 3.357
RESID 105 (L): N 126.226 126.226 124.951 1.275
RESID 105 (L): HA 5.489 5.489 4.542 0.947
RESID 105 (L): CA 55.142 55.142 55.591 -0.449
RESID 105 (L): CB 45.852 45.852 42.303 3.549
RESID 106 (E): N 120.408 120.408 125.374 -4.966
RESID 106 (E): HA 5.345 5.345 4.656 0.689
RESID 106 (E): CA 54.248 54.248 55.167 -0.919
RESID 106 (E): CB 34.552 34.552 29.555 4.997
RESID 107 (K): N 127.864 127.864 117.866 9.998
RESID 107 (K): HA 3.474 3.474 3.217 0.257
RESID 107 (K): CA 56.904 56.904 57.445 -0.541
RESID 107 (K): CB 32.373 32.373 31.759 0.614
RESID 108 (Y): N 127.870 127.870 121.359 6.511
RESID 108 (Y): HA 4.441 4.441 4.574 -0.133
RESID 108 (Y): CA 57.519 57.519 56.785 0.734
RESID 108 (Y): CB 40.123 40.123 38.787 1.336
RESID 109 (N): N 123.534 123.534 128.039 -4.505
RESID 109 (N): HA 4.576 4.576 4.440 0.136
RESID 109 (N): CA 53.020 53.020 52.391 0.629
RESID 109 (N): CB 40.596 40.596 37.948 2.648
N HA C CA CB H
RESID 3 (E): -0.795 -0.229 ----- 0.620 -0.318 -----
RESID 4 (D): -1.254 -0.277 ----- 1.398 -0.034 -----
RESID 5 (D): 0.514 0.354 ----- -1.260 0.867 -----
RESID 6 (K): 7.523 0.268 ----- -0.742 2.400 -----
RESID 7 (V): 2.002 -0.462 ----- 1.142 1.573 -----
RESID 8 (E): 1.668 0.096 ----- -1.950 -1.703 -----
RESID 9 (I): 1.175 -0.352 ----- -1.088 -1.957 -----
RESID 10 (P): ----- -0.011 ----- 1.011 0.615 -----
RESID 11 (Q): -6.301 0.059 -1.660 -2.420 0.053 -----
RESID 12 (L): -2.338 -0.183 ----- 0.166 1.430 -----
RESID 13 (V): -2.780 -0.174 ----- 0.544 1.673 -----
RESID 14 (G): 8.549 ----- ----- -0.502 ----- -----
RESID 15 (K): 0.584 0.929 ----- -0.617 1.646 -----
RESID 16 (W): 3.293 -0.044 ----- -0.517 1.177 -----
RESID 17 (I): 0.925 0.091 ----- -0.592 -1.404 -----
RESID 18 (V): 0.260 -0.268 ----- 1.851 -0.859 -----
RESID 19 (K): 7.229 0.171 ----- -2.292 2.280 -----
RESID 20 (E): -1.283 -0.207 ----- -0.209 1.567 -----
RESID 21 (P): ----- 0.135 ----- -0.200 2.689 -----
RESID 22 (V): -0.076 0.009 ----- -0.738 0.801 -----
RESID 23 (L): 3.609 -0.251 ----- -0.443 -0.043 -----
RESID 24 (Q): 0.265 -0.157 ----- 0.444 0.388 -----
RESID 25 (D): -1.231 -0.160 ----- 0.618 -0.134 -----
RESID 26 (D): -1.095 0.013 ----- -0.417 -0.488 -----
RESID 27 (F): -1.941 0.043 ----- -0.619 2.454 -----
RESID 28 (V): -1.701 -0.242 ----- 1.341 1.261 -----
RESID 29 (T): 7.058 0.105 ----- 0.211 -1.423 -----
RESID 30 (C): 1.099 0.293 ----- -0.196 1.771 -----
RESID 31 (Y): 0.427 0.599 ----- -0.057 6.439 -----
RESID 32 (T): -2.958 0.774 ----- -1.289 2.374 -----
RESID 33 (F): -4.210 0.362 ----- -1.302 1.286 -----
RESID 34 (N): 1.474 0.364 ----- 0.854 -0.404 -----
RESID 35 (A): 6.432 -0.018 ----- 0.013 -0.861 -----
RESID 36 (D): 4.761 -0.257 ----- -1.145 -1.816 -----
RESID 37 (K): -12.122 -0.988 ----- 1.417 -5.361 -----
RESID 38 (T): -1.089 0.563 ----- 0.290 1.477 -----
RESID 39 (Y): 1.001 0.431 ----- 0.479 2.375 -----
RESID 40 (E): -0.561 0.164 ----- -2.260 1.410 -----
RESID 41 (V): -0.195 0.155 ----- -0.999 -0.623 -----
RESID 42 (Y): 7.363 0.131 ----- -1.524 1.385 -----
RESID 43 (T): 0.191 0.489 ----- -0.021 0.475 -----
RESID 44 (G): -2.641 ----- ----- 0.605 ----- -----
RESID 45 (S): 2.666 0.213 ----- -1.594 0.208 -----
RESID 46 (P): ----- -0.332 ----- 1.042 -0.010 -----
RESID 47 (L): -4.953 -0.134 ----- -1.000 0.000 -----
RESID 48 (S): 2.393 -0.084 ----- 0.383 -0.673 -----
RESID 49 (N): 0.088 -0.125 ----- -0.477 2.271 -----
RESID 50 (G): -0.286 ----- ----- -0.486 ----- -----
RESID 51 (V): -1.461 -0.041 ----- 0.047 0.454 -----
RESID 52 (P): ----- 0.135 ----- 0.965 0.200 -----
RESID 53 (F): 2.671 0.270 ----- -0.572 0.845 -----
RESID 54 (R): 2.163 0.098 ----- -0.061 2.120 -----
RESID 55 (G): -1.520 ----- ----- 1.382 ----- -----
RESID 56 (T): -2.830 0.791 ----- -1.043 0.912 -----
RESID 57 (Y): -6.407 0.868 ----- 0.014 2.900 -----
RESID 58 (I): -1.019 0.035 ----- -0.591 1.198 -----
RESID 59 (I): -0.051 0.087 ----- -1.506 -1.243 -----
RESID 60 (S): 2.588 0.056 ----- -1.433 -1.410 -----
RESID 61 (L): 4.564 -0.348 ----- 1.040 0.610 -----
RESID 62 (D): -0.203 -0.255 ----- 0.629 -0.501 -----
RESID 63 (E): -4.898 -0.020 ----- 0.129 3.275 -----
RESID 64 (K): -5.611 ----- ----- ----- ----- -----
RESID 65 (L): -3.788 0.033 ----- -0.648 0.810 -----
RESID 66 (I): 4.143 -0.197 ----- -1.388 0.067 -----
RESID 67 (K): 0.130 -0.902 ----- 0.823 -0.728 -----
RESID 68 (L): 3.426 -0.019 ----- 0.326 -4.585 -----
RESID 69 (Y): -0.824 0.694 ----- -0.483 0.953 -----
RESID 70 (D): -4.090 0.534 ----- -0.162 0.043 -----
RESID 71 (K): 0.311 0.012 ----- -0.203 -0.087 -----
RESID 72 (E): 2.271 -0.082 ----- -0.343 -0.068 -----
RESID 73 (E): -2.487 -0.527 ----- 0.564 -0.175 -----
RESID 74 (H): 6.486 0.235 ----- -0.216 -1.401 -----
RESID 75 (C): 5.517 0.473 ----- -0.264 -1.280 -----
RESID 76 (T): 4.570 -0.170 ----- -1.824 -1.287 -----
RESID 77 (E): 1.260 -0.368 ----- -1.070 0.223 -----
RESID 78 (Q): 0.799 -0.450 ----- 0.142 -0.461 -----
RESID 79 (Y): -1.302 -0.045 ----- -0.456 -0.093 -----
RESID 80 (H): -0.582 0.506 ----- 0.277 -1.959 -----
RESID 81 (I): -0.941 0.566 ----- 0.184 2.380 -----
RESID 82 (L): 0.002 -0.000 ----- -1.795 0.841 -----
RESID 83 (K): 1.546 -0.337 ----- -0.095 0.662 -----
RESID 84 (L): 8.944 -0.434 ----- -0.207 -2.789 -----
RESID 85 (T): 7.134 -0.500 ----- -1.188 0.253 -----
RESID 86 (S): -6.513 -0.076 ----- -0.754 0.367 -----
RESID 87 (K): 1.683 0.162 ----- 0.654 2.374 -----
RESID 88 (E): 0.318 0.157 ----- -0.080 1.269 -----
RESID 89 (M): 1.233 0.037 ----- -1.152 -0.638 -----
RESID 90 (K): 1.157 0.014 ----- -0.424 3.508 -----
RESID 91 (W): -1.688 0.519 ----- -3.688 4.760 -----
RESID 92 (E): -2.294 0.554 -0.835 -2.432 1.728 -----
RESID 93 (N): 3.956 -0.041 ----- -1.541 -1.081 -----
RESID 94 (A): 10.954 0.075 ----- -2.212 1.979 -----
RESID 95 (S): 0.052 -0.373 ----- -0.262 -0.593 -----
RESID 96 (P): ----- -0.268 ----- 0.509 0.334 -----
RESID 97 (K): -0.559 -0.022 ----- -1.133 0.062 -----
RESID 98 (D): 2.565 -0.244 ----- 0.226 -0.640 -----
RESID 99 (G): -0.514 ----- ----- 0.821 ----- -----
RESID 100 (N): -2.375 -0.181 2.237 1.888 -2.832 -----
RESID 101 (S): 3.357 -0.328 1.016 0.322 -1.141 -----
RESID 102 (D): 4.410 -0.450 0.748 2.345 -1.106 -----
RESID 103 (K): -2.681 0.882 ----- -0.331 6.022 -----
RESID 104 (R): 3.033 -0.010 -0.549 0.913 3.357 -----
RESID 105 (L): 1.275 0.947 ----- -0.449 3.549 -----
RESID 106 (E): -4.966 0.689 ----- -0.919 4.997 -----
RESID 107 (K): 9.998 0.257 ----- -0.541 0.614 -----
RESID 108 (Y): 6.511 -0.133 ----- 0.734 1.336 -----
RESID 109 (N): -4.505 0.136 ----- 0.629 2.648 -----
DATA CS_STAT_INFO N RMS: 3.921 ppm Count: 102 Average Difference: -0.663 +/- 3.883 ppm
DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 102 Average Difference: -0.049 +/- 0.372 ppm
DATA CS_STAT_INFO C RMS: 1.313 ppm Count: 6 Average Difference: -0.159 +/- 1.428 ppm
DATA CS_STAT_INFO CA RMS: 1.067 ppm Count: 107 Average Difference: 0.260 +/- 1.039 ppm
DATA CS_STAT_INFO CB RMS: 1.958 ppm Count: 102 Average Difference: -0.568 +/- 1.883 ppm
DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
############################################################################
For conformer 6:
Atom Original Corrected SPARTA Difference
RESID 2 (D): HA 4.520 4.520 4.894 -0.374
RESID 2 (D): CA 55.206 55.206 54.881 0.325
RESID 2 (D): CB 41.225 41.225 40.992 0.233
RESID 3 (E): N 119.869 119.869 120.259 -0.390
RESID 3 (E): HA 4.199 4.199 4.413 -0.214
RESID 3 (E): CA 57.029 57.029 57.139 -0.111
RESID 3 (E): CB 29.820 29.820 30.349 -0.529
RESID 4 (D): N 119.650 119.650 119.404 0.246
RESID 4 (D): HA 4.440 4.440 4.701 -0.261
RESID 4 (D): CA 55.118 55.118 53.800 1.318
RESID 4 (D): CB 41.245 41.245 41.362 -0.117
RESID 5 (D): N 119.339 119.339 118.605 0.734
RESID 5 (D): HA 4.630 4.630 4.762 -0.132
RESID 5 (D): CA 53.761 53.761 54.024 -0.263
RESID 5 (D): CB 40.866 40.866 41.089 -0.223
RESID 6 (K): N 121.265 121.265 118.649 2.616
RESID 6 (K): HA 4.217 4.217 4.576 -0.359
RESID 6 (K): CA 56.109 56.109 55.188 0.921
RESID 6 (K): CB 33.916 33.916 36.257 -2.341
RESID 7 (V): N 122.743 122.743 122.006 0.737
RESID 7 (V): HA 4.051 4.051 4.121 -0.070
RESID 7 (V): CA 62.504 62.504 62.748 -0.244
RESID 7 (V): CB 33.738 33.738 31.926 1.812
RESID 8 (E): N 129.254 129.254 127.993 1.261
RESID 8 (E): HA 4.604 4.604 4.575 0.029
RESID 8 (E): CA 54.083 54.083 54.907 -0.824
RESID 8 (E): CB 30.047 30.047 32.244 -2.197
RESID 9 (I): N 123.662 123.662 123.205 0.457
RESID 9 (I): HA 3.819 3.819 4.159 -0.340
RESID 9 (I): CA 63.426 63.426 64.641 -1.215
RESID 9 (I): CB 34.840 34.840 36.599 -1.759
RESID 10 (P): HA 4.338 4.338 4.355 -0.017
RESID 10 (P): CA 65.786 65.786 64.150 1.636
RESID 10 (P): CB 31.859 31.859 31.621 0.238
RESID 11 (Q): N 112.602 112.602 117.430 -4.828
RESID 11 (Q): HA 4.222 4.222 4.353 -0.131
RESID 11 (Q): C 176.461 176.461 178.153 -1.692
RESID 11 (Q): CA 55.805 55.805 56.875 -1.070
RESID 11 (Q): CB 27.861 27.861 28.375 -0.513
RESID 12 (L): N 119.555 119.555 122.187 -2.632
RESID 12 (L): HA 3.908 3.908 4.244 -0.336
RESID 12 (L): CA 58.115 58.115 57.844 0.271
RESID 12 (L): CB 43.303 43.303 41.784 1.519
RESID 13 (V): N 112.720 112.720 116.629 -3.909
RESID 13 (V): HA 3.752 3.752 4.049 -0.297
RESID 13 (V): CA 64.717 64.717 63.496 1.221
RESID 13 (V): CB 32.029 32.029 31.763 0.266
RESID 14 (G): N 116.042 116.042 107.961 8.081
RESID 14 (G): CA 43.751 43.751 44.680 -0.929
RESID 15 (K): N 120.788 120.788 119.221 1.567
RESID 15 (K): HA 5.185 5.185 4.373 0.812
RESID 15 (K): CA 55.797 55.797 56.638 -0.841
RESID 15 (K): CB 35.159 35.159 33.740 1.419
RESID 16 (W): N 123.983 123.983 121.775 2.208
RESID 16 (W): HA 4.915 4.915 4.718 0.197
RESID 16 (W): CA 55.800 55.800 56.149 -0.349
RESID 16 (W): CB 34.179 34.179 31.950 2.229
RESID 17 (I): N 122.229 122.229 123.563 -1.334
RESID 17 (I): HA 4.892 4.892 4.265 0.627
RESID 17 (I): CA 58.782 58.782 61.138 -2.356
RESID 17 (I): CB 40.584 40.584 40.316 0.269
RESID 18 (V): N 126.326 126.326 124.987 1.339
RESID 18 (V): HA 3.841 3.841 4.187 -0.346
RESID 18 (V): CA 64.643 64.643 62.470 2.173
RESID 18 (V): CB 31.568 31.568 30.636 0.932
RESID 19 (K): N 129.061 129.061 121.742 7.319
RESID 19 (K): HA 4.456 4.456 4.262 0.194
RESID 19 (K): CA 54.524 54.524 56.126 -1.602
RESID 19 (K): CB 33.173 33.173 31.110 2.063
RESID 20 (E): N 118.305 118.305 119.556 -1.251
RESID 20 (E): HA 4.390 4.390 4.670 -0.280
RESID 20 (E): CA 54.118 54.118 53.714 0.404
RESID 20 (E): CB 33.513 33.513 32.042 1.471
RESID 21 (P): HA 4.607 4.607 4.337 0.270
RESID 21 (P): CA 62.630 62.630 63.090 -0.460
RESID 21 (P): CB 34.790 34.790 32.224 2.566
RESID 22 (V): N 119.998 119.998 118.577 1.421
RESID 22 (V): HA 4.017 4.017 3.966 0.051
RESID 22 (V): CA 62.374 62.374 62.810 -0.436
RESID 22 (V): CB 32.937 32.937 32.244 0.693
RESID 23 (L): N 128.343 128.343 123.061 5.282
RESID 23 (L): HA 4.447 4.447 4.727 -0.280
RESID 23 (L): CA 54.190 54.190 54.209 -0.019
RESID 23 (L): CB 42.828 42.828 42.761 0.067
RESID 24 (Q): N 117.971 117.971 119.320 -1.349
RESID 24 (Q): HA 4.260 4.260 4.209 0.051
RESID 24 (Q): CA 55.598 55.598 55.576 0.022
RESID 24 (Q): CB 30.104 30.104 29.183 0.921
RESID 25 (D): N 117.501 117.501 118.672 -1.171
RESID 25 (D): HA 4.206 4.206 4.356 -0.150
RESID 25 (D): CA 55.769 55.769 55.196 0.573
RESID 25 (D): CB 39.962 39.962 40.398 -0.435
RESID 26 (D): N 112.782 112.782 115.894 -3.112
RESID 26 (D): HA 4.335 4.335 4.167 0.168
RESID 26 (D): CA 55.159 55.159 55.694 -0.535
RESID 26 (D): CB 39.737 39.737 39.021 0.716
RESID 27 (F): N 118.623 118.623 118.232 0.391
RESID 27 (F): HA 4.427 4.427 4.851 -0.424
RESID 27 (F): CA 58.011 58.011 56.966 1.045
RESID 27 (F): CB 40.533 40.533 43.425 -2.892
RESID 28 (V): N 119.117 119.117 113.691 5.426
RESID 28 (V): HA 4.500 4.500 4.582 -0.082
RESID 28 (V): CA 60.900 60.900 60.021 0.879
RESID 28 (V): CB 36.175 36.175 34.542 1.633
RESID 29 (T): N 124.304 124.304 115.489 8.815
RESID 29 (T): HA 5.212 5.212 4.523 0.689
RESID 29 (T): CA 62.051 62.051 61.231 0.820
RESID 29 (T): CB 70.541 70.541 71.580 -1.039
RESID 30 (C): N 123.969 123.969 120.898 3.071
RESID 30 (C): HA 5.581 5.581 5.386 0.195
RESID 30 (C): CA 56.066 56.066 57.689 -1.623
RESID 30 (C): CB 31.010 31.010 31.042 -0.032
RESID 31 (Y): N 125.131 125.131 123.294 1.837
RESID 31 (Y): HA 5.165 5.165 5.035 0.130
RESID 31 (Y): CA 57.270 57.270 56.913 0.357
RESID 31 (Y): CB 43.631 43.631 40.901 2.730
RESID 32 (T): N 118.682 118.682 120.627 -1.945
RESID 32 (T): HA 5.122 5.122 4.698 0.424
RESID 32 (T): CA 61.828 61.828 61.239 0.589
RESID 32 (T): CB 70.848 70.848 69.764 1.084
RESID 33 (F): N 123.161 123.161 126.226 -3.065
RESID 33 (F): HA 4.844 4.844 4.761 0.083
RESID 33 (F): CA 57.983 57.983 57.646 0.337
RESID 33 (F): CB 40.905 40.905 40.321 0.584
RESID 34 (N): N 119.699 119.699 117.195 2.504
RESID 34 (N): HA 5.355 5.355 5.073 0.282
RESID 34 (N): CA 52.483 52.483 51.570 0.913
RESID 34 (N): CB 41.443 41.443 42.353 -0.910
RESID 35 (A): N 128.044 128.044 122.357 5.687
RESID 35 (A): HA 4.167 4.167 4.301 -0.134
RESID 35 (A): CA 54.814 54.814 54.355 0.459
RESID 35 (A): CB 18.405 18.405 19.024 -0.619
RESID 36 (D): N 116.944 116.944 113.784 3.160
RESID 36 (D): HA 4.437 4.437 4.872 -0.435
RESID 36 (D): CA 53.395 53.395 54.419 -1.024
RESID 36 (D): CB 39.512 39.512 41.496 -1.984
RESID 37 (K): N 108.202 108.202 119.235 -11.033
RESID 37 (K): HA 3.264 3.264 4.169 -0.905
RESID 37 (K): CA 59.074 59.074 58.193 0.881
RESID 37 (K): CB 27.597 27.597 32.997 -5.400
RESID 38 (T): N 107.877 107.877 108.147 -0.270
RESID 38 (T): HA 5.403 5.403 4.445 0.958
RESID 38 (T): CA 61.011 61.011 60.818 0.193
RESID 38 (T): CB 72.829 72.829 69.773 3.056
RESID 39 (Y): N 117.837 117.837 118.685 -0.848
RESID 39 (Y): HA 5.714 5.714 5.356 0.358
RESID 39 (Y): CA 55.742 55.742 54.818 0.924
RESID 39 (Y): CB 43.579 43.579 41.237 2.342
RESID 40 (E): N 118.677 118.677 118.590 0.087
RESID 40 (E): HA 5.253 5.253 5.074 0.179
RESID 40 (E): CA 54.059 54.059 54.950 -0.891
RESID 40 (E): CB 34.955 34.955 33.932 1.023
RESID 41 (V): N 121.838 121.838 122.149 -0.311
RESID 41 (V): HA 5.159 5.159 5.157 0.002
RESID 41 (V): CA 59.540 59.540 59.288 0.252
RESID 41 (V): CB 35.324 35.324 35.664 -0.340
RESID 42 (Y): N 126.740 126.740 118.663 8.077
RESID 42 (Y): HA 4.815 4.815 5.000 -0.185
RESID 42 (Y): CA 56.841 56.841 56.512 0.329
RESID 42 (Y): CB 42.293 42.293 39.398 2.896
RESID 43 (T): N 122.111 122.111 115.906 6.205
RESID 43 (T): HA 5.126 5.126 5.072 0.054
RESID 43 (T): CA 60.915 60.915 60.885 0.030
RESID 43 (T): CB 70.667 70.667 71.737 -1.070
RESID 44 (G): N 112.123 112.123 112.030 0.093
RESID 44 (G): CA 45.038 45.038 44.881 0.157
RESID 45 (S): N 118.181 118.181 113.888 4.293
RESID 45 (S): HA 4.736 4.736 4.377 0.359
RESID 45 (S): CA 55.721 55.721 58.485 -2.764
RESID 45 (S): CB 64.234 64.234 63.243 0.991
RESID 46 (P): HA 4.278 4.278 4.434 -0.156
RESID 46 (P): CA 64.903 64.903 64.520 0.383
RESID 46 (P): CB 32.100 32.100 31.920 0.180
RESID 47 (L): N 115.053 115.053 117.088 -2.035
RESID 47 (L): HA 4.276 4.276 4.372 -0.096
RESID 47 (L): CA 54.820 54.820 56.310 -1.490
RESID 47 (L): CB 42.497 42.497 42.659 -0.162
RESID 48 (S): N 114.930 114.930 110.581 4.349
RESID 48 (S): HA 4.418 4.418 4.589 -0.171
RESID 48 (S): CA 57.896 57.896 57.141 0.756
RESID 48 (S): CB 64.328 64.328 65.052 -0.724
RESID 49 (N): N 121.801 121.801 120.878 0.923
RESID 49 (N): HA 4.683 4.683 4.203 0.480
RESID 49 (N): CA 53.247 53.247 53.569 -0.322
RESID 49 (N): CB 39.147 39.147 37.657 1.490
RESID 50 (G): N 108.685 108.685 112.851 -4.166
RESID 50 (G): CA 45.049 45.049 46.773 -1.724
RESID 51 (V): N 121.162 121.162 119.638 1.524
RESID 51 (V): HA 4.394 4.394 4.328 0.066
RESID 51 (V): CA 59.658 59.658 60.107 -0.449
RESID 51 (V): CB 33.484 33.484 32.663 0.821
RESID 52 (P): HA 4.661 4.661 4.643 0.018
RESID 52 (P): CA 62.893 62.893 62.152 0.741
RESID 52 (P): CB 32.896 32.896 32.602 0.294
RESID 53 (F): N 123.537 123.537 122.091 1.446
RESID 53 (F): HA 4.578 4.578 4.664 -0.086
RESID 53 (F): CA 57.762 57.762 56.679 1.083
RESID 53 (F): CB 40.652 40.652 41.689 -1.037
RESID 54 (R): N 124.570 124.570 125.283 -0.713
RESID 54 (R): HA 4.894 4.894 4.851 0.043
RESID 54 (R): CA 54.601 54.601 54.030 0.571
RESID 54 (R): CB 33.401 33.401 33.699 -0.298
RESID 55 (G): N 107.998 107.998 109.950 -1.952
RESID 55 (G): CA 45.542 45.542 45.266 0.276
RESID 56 (T): N 114.021 114.021 113.380 0.641
RESID 56 (T): HA 5.777 5.777 4.908 0.869
RESID 56 (T): CA 60.409 60.409 60.754 -0.345
RESID 56 (T): CB 72.641 72.641 71.552 1.089
RESID 57 (Y): N 115.684 115.684 118.473 -2.789
RESID 57 (Y): HA 6.256 6.256 5.613 0.643
RESID 57 (Y): CA 55.645 55.645 55.287 0.358
RESID 57 (Y): CB 43.352 43.352 41.376 1.976
RESID 58 (I): N 118.048 118.048 119.678 -1.630
RESID 58 (I): HA 4.355 4.355 4.534 -0.179
RESID 58 (I): CA 60.009 60.009 60.232 -0.223
RESID 58 (I): CB 42.925 42.925 42.013 0.912
RESID 59 (I): N 124.887 124.887 125.009 -0.122
RESID 59 (I): HA 5.004 5.004 4.519 0.485
RESID 59 (I): CA 58.275 58.275 59.516 -1.241
RESID 59 (I): CB 40.709 40.709 38.894 1.815
RESID 60 (S): N 122.768 122.768 121.229 1.539
RESID 60 (S): HA 4.835 4.835 4.721 0.114
RESID 60 (S): CA 55.735 55.735 56.959 -1.224
RESID 60 (S): CB 63.250 63.250 64.614 -1.364
RESID 61 (L): N 129.303 129.303 125.222 4.081
RESID 61 (L): HA 3.846 3.846 4.088 -0.242
RESID 61 (L): CA 58.659 58.659 58.336 0.323
RESID 61 (L): CB 41.962 41.962 41.801 0.161
RESID 62 (D): N 118.454 118.454 117.192 1.262
RESID 62 (D): HA 4.303 4.303 4.537 -0.234
RESID 62 (D): CA 57.114 57.114 56.157 0.957
RESID 62 (D): CB 40.178 40.178 40.714 -0.536
RESID 63 (E): N 115.083 115.083 115.729 -0.646
RESID 63 (E): HA 4.231 4.231 4.371 -0.140
RESID 63 (E): CA 55.915 55.915 55.462 0.454
RESID 63 (E): CB 31.398 31.398 29.440 1.958
RESID 64 (K): N 117.578 117.578 118.734 -1.156
RESID 65 (L): N 119.527 119.527 117.928 1.599
RESID 65 (L): HA 5.150 5.150 4.562 0.588
RESID 65 (L): CA 53.355 53.355 53.418 -0.063
RESID 65 (L): CB 47.627 47.627 46.773 0.855
RESID 66 (I): N 123.527 123.527 119.641 3.886
RESID 66 (I): HA 5.003 5.003 5.013 -0.010
RESID 66 (I): CA 58.348 58.348 58.943 -0.595
RESID 66 (I): CB 42.093 42.093 41.463 0.630
RESID 67 (K): N 125.168 125.168 124.836 0.332
RESID 67 (K): HA 4.407 4.407 4.912 -0.505
RESID 67 (K): CA 55.282 55.282 53.902 1.380
RESID 67 (K): CB 36.248 36.248 36.571 -0.323
RESID 68 (L): N 123.218 123.218 119.571 3.647
RESID 68 (L): HA 4.798 4.798 4.910 -0.112
RESID 68 (L): CA 54.830 54.830 54.379 0.451
RESID 68 (L): CB 40.826 40.826 45.413 -4.587
RESID 69 (Y): N 119.751 119.751 121.226 -1.475
RESID 69 (Y): HA 5.424 5.424 5.622 -0.198
RESID 69 (Y): CA 57.166 57.166 56.356 0.810
RESID 69 (Y): CB 42.319 42.319 42.297 0.022
RESID 70 (D): N 120.335 120.335 122.757 -2.422
RESID 70 (D): HA 5.042 5.042 4.786 0.256
RESID 70 (D): CA 52.428 52.428 52.399 0.029
RESID 70 (D): CB 42.210 42.210 42.946 -0.736
RESID 71 (K): N 117.975 117.975 116.698 1.277
RESID 71 (K): HA 4.205 4.205 4.142 0.063
RESID 71 (K): CA 58.189 58.189 58.586 -0.397
RESID 71 (K): CB 32.224 32.224 31.820 0.404
RESID 72 (E): N 119.779 119.779 119.197 0.582
RESID 72 (E): HA 4.276 4.276 4.283 -0.007
RESID 72 (E): CA 55.823 55.823 57.021 -1.198
RESID 72 (E): CB 29.639 29.639 30.078 -0.439
RESID 73 (E): N 112.572 112.572 113.105 -0.533
RESID 73 (E): HA 3.606 3.606 4.157 -0.551
RESID 73 (E): CA 58.091 58.091 57.567 0.524
RESID 73 (E): CB 26.900 26.900 27.692 -0.792
RESID 74 (H): N 118.561 118.561 116.901 1.660
RESID 74 (H): HA 4.872 4.872 5.008 -0.136
RESID 74 (H): CA 54.491 54.491 54.539 -0.048
RESID 74 (H): CB 28.650 28.650 31.436 -2.786
RESID 75 (C): N 126.459 126.459 119.028 7.431
RESID 75 (C): HA 4.050 4.050 4.512 -0.462
RESID 75 (C): CA 58.539 58.539 57.242 1.297
RESID 75 (C): CB 26.305 26.305 29.407 -3.102
RESID 76 (T): N 123.868 123.868 117.206 6.662
RESID 76 (T): HA 4.115 4.115 4.246 -0.131
RESID 76 (T): CA 62.701 62.701 62.501 0.200
RESID 76 (T): CB 68.451 68.451 69.430 -0.979
RESID 77 (E): N 120.185 120.185 121.115 -0.930
RESID 77 (E): HA 4.175 4.175 4.625 -0.450
RESID 77 (E): CA 54.697 54.697 55.251 -0.554
RESID 77 (E): CB 34.100 34.100 33.068 1.032
RESID 78 (Q): N 118.401 118.401 120.934 -2.533
RESID 78 (Q): HA 4.697 4.697 4.713 -0.016
RESID 78 (Q): CA 53.933 53.933 54.340 -0.407
RESID 78 (Q): CB 31.842 31.842 30.092 1.750
RESID 79 (Y): N 116.069 116.069 118.568 -2.499
RESID 79 (Y): HA 4.850 4.850 4.993 -0.143
RESID 79 (Y): CA 55.999 55.999 53.911 2.088
RESID 79 (Y): CB 41.813 41.813 40.426 1.387
RESID 80 (H): N 119.747 119.747 119.822 -0.075
RESID 80 (H): HA 5.173 5.173 4.593 0.580
RESID 80 (H): CA 55.121 55.121 55.993 -0.872
RESID 80 (H): CB 29.720 29.720 31.282 -1.562
RESID 81 (I): N 126.268 126.268 127.231 -0.963
RESID 81 (I): HA 4.220 4.220 3.430 0.790
RESID 81 (I): CA 61.739 61.739 62.581 -0.842
RESID 81 (I): CB 38.354 38.354 36.069 2.285
RESID 82 (L): N 127.552 127.552 128.914 -1.362
RESID 82 (L): HA 4.094 4.094 4.158 -0.064
RESID 82 (L): CA 55.392 55.392 57.259 -1.867
RESID 82 (L): CB 43.115 43.115 42.343 0.772
RESID 83 (K): N 115.809 115.809 114.471 1.338
RESID 83 (K): HA 4.200 4.200 4.630 -0.430
RESID 83 (K): CA 55.693 55.693 54.438 1.254
RESID 83 (K): CB 36.922 36.922 36.988 -0.066
RESID 84 (L): N 129.953 129.953 120.906 9.047
RESID 84 (L): HA 4.834 4.834 5.389 -0.555
RESID 84 (L): CA 53.614 53.614 53.899 -0.285
RESID 84 (L): CB 43.767 43.767 46.083 -2.316
RESID 85 (T): N 119.648 119.648 113.972 5.676
RESID 85 (T): HA 4.897 4.897 5.115 -0.218
RESID 85 (T): CA 58.717 58.717 60.328 -1.611
RESID 85 (T): CB 72.356 72.356 71.555 0.801
RESID 86 (S): N 108.790 108.790 115.284 -6.494
RESID 86 (S): HA 4.165 4.165 4.524 -0.359
RESID 86 (S): CA 60.370 60.370 61.024 -0.654
RESID 86 (S): CB 63.258 63.258 63.288 -0.030
RESID 87 (K): N 116.161 116.161 115.144 1.017
RESID 87 (K): HA 4.514 4.514 4.405 0.109
RESID 87 (K): CA 56.479 56.479 55.963 0.516
RESID 87 (K): CB 36.364 36.364 33.495 2.869
RESID 88 (E): N 119.485 119.485 120.692 -1.207
RESID 88 (E): HA 5.463 5.463 4.735 0.728
RESID 88 (E): CA 55.595 55.595 55.949 -0.354
RESID 88 (E): CB 35.601 35.601 33.949 1.652
RESID 89 (M): N 122.595 122.595 126.580 -3.985
RESID 89 (M): HA 4.940 4.940 4.832 0.108
RESID 89 (M): CA 53.785 53.785 54.658 -0.873
RESID 89 (M): CB 36.210 36.210 35.616 0.594
RESID 90 (K): N 124.449 124.449 128.243 -3.794
RESID 90 (K): HA 4.795 4.795 4.804 -0.009
RESID 90 (K): CA 55.353 55.353 54.885 0.468
RESID 90 (K): CB 36.763 36.763 32.931 3.832
RESID 91 (W): N 125.457 125.457 126.449 -0.992
RESID 91 (W): HA 5.514 5.514 5.001 0.513
RESID 91 (W): CA 52.510 52.510 55.788 -3.278
RESID 91 (W): CB 34.752 34.752 30.100 4.652
RESID 92 (E): N 123.111 123.111 126.452 -3.341
RESID 92 (E): HA 4.875 4.875 4.426 0.449
RESID 92 (E): C 176.109 176.109 177.191 -1.082
RESID 92 (E): CA 53.610 53.610 55.099 -1.489
RESID 92 (E): CB 33.384 33.384 33.061 0.323
RESID 93 (N): N 126.757 126.757 123.922 2.835
RESID 93 (N): HA 4.403 4.403 4.434 -0.031
RESID 93 (N): CA 54.992 54.992 56.648 -1.656
RESID 93 (N): CB 37.603 37.603 38.653 -1.050
RESID 94 (A): N 130.509 130.509 122.077 8.432
RESID 94 (A): HA 4.205 4.205 4.193 0.012
RESID 94 (A): CA 52.062 52.062 54.303 -2.241
RESID 94 (A): CB 19.010 19.010 17.227 1.783
RESID 95 (S): N 114.601 114.601 114.733 -0.132
RESID 95 (S): HA 4.545 4.545 4.833 -0.288
RESID 95 (S): CA 54.544 54.544 55.215 -0.671
RESID 95 (S): CB 63.081 63.081 63.886 -0.805
RESID 96 (P): HA 4.304 4.304 4.316 -0.012
RESID 96 (P): CA 64.589 64.589 64.428 0.161
RESID 96 (P): CB 32.258 32.258 32.029 0.229
RESID 97 (K): N 118.117 118.117 117.682 0.435
RESID 97 (K): HA 4.148 4.148 4.079 0.069
RESID 97 (K): CA 57.447 57.447 58.746 -1.300
RESID 97 (K): CB 31.991 31.991 31.328 0.663
RESID 98 (D): N 119.820 119.820 118.035 1.785
RESID 98 (D): HA 4.325 4.325 4.691 -0.366
RESID 98 (D): CA 54.598 54.598 54.140 0.458
RESID 98 (D): CB 40.782 40.782 42.281 -1.499
RESID 99 (G): N 107.593 107.593 108.515 -0.922
RESID 99 (G): CA 45.636 45.636 44.852 0.784
RESID 100 (N): N 119.859 119.859 121.004 -1.145
RESID 100 (N): HA 4.720 4.720 5.077 -0.357
RESID 100 (N): C 175.832 175.832 173.856 1.976
RESID 100 (N): CA 53.853 53.853 52.481 1.372
RESID 100 (N): CB 38.772 38.772 42.184 -3.412
RESID 101 (S): N 117.380 117.380 116.387 0.993
RESID 101 (S): HA 4.533 4.533 4.793 -0.260
RESID 101 (S): C 175.075 175.075 173.759 1.316
RESID 101 (S): CA 57.658 57.658 57.573 0.085
RESID 101 (S): CB 64.927 64.927 64.737 0.190
RESID 102 (D): N 123.193 123.193 125.209 -2.016
RESID 102 (D): HA 4.606 4.606 5.195 -0.589
RESID 102 (D): C 177.297 177.297 176.288 1.009
RESID 102 (D): CA 55.558 55.558 52.203 3.354
RESID 102 (D): CB 40.668 40.668 39.726 0.942
RESID 103 (K): N 117.188 117.188 118.927 -1.739
RESID 103 (K): HA 5.397 5.397 4.384 1.013
RESID 103 (K): CA 55.561 55.561 55.498 0.062
RESID 103 (K): CB 39.951 39.951 33.497 6.454
RESID 104 (R): N 122.088 122.088 118.534 3.554
RESID 104 (R): HA 4.808 4.808 4.902 -0.094
RESID 104 (R): C 174.517 174.517 175.549 -1.032
RESID 104 (R): CA 55.684 55.684 54.802 0.882
RESID 104 (R): CB 33.949 33.949 30.816 3.133
RESID 105 (L): N 126.226 126.226 125.624 0.602
RESID 105 (L): HA 5.489 5.489 4.565 0.924
RESID 105 (L): CA 55.142 55.142 55.128 0.014
RESID 105 (L): CB 45.852 45.852 42.345 3.507
RESID 106 (E): N 120.408 120.408 121.236 -0.828
RESID 106 (E): HA 5.345 5.345 4.760 0.585
RESID 106 (E): CA 54.248 54.248 55.248 -1.000
RESID 106 (E): CB 34.552 34.552 30.113 4.439
RESID 107 (K): N 127.864 127.864 117.103 10.761
RESID 107 (K): HA 3.474 3.474 3.448 0.026
RESID 107 (K): CA 56.904 56.904 57.325 -0.421
RESID 107 (K): CB 32.373 32.373 32.187 0.186
RESID 108 (Y): N 127.870 127.870 122.632 5.238
RESID 108 (Y): HA 4.441 4.441 4.479 -0.038
RESID 108 (Y): CA 57.519 57.519 57.767 -0.248
RESID 108 (Y): CB 40.123 40.123 38.140 1.983
RESID 109 (N): N 123.534 123.534 124.297 -0.763
RESID 109 (N): HA 4.576 4.576 4.601 -0.025
RESID 109 (N): CA 53.020 53.020 53.972 -0.952
RESID 109 (N): CB 40.596 40.596 38.679 1.917
N HA C CA CB H
RESID 3 (E): -0.390 -0.214 ----- -0.111 -0.529 -----
RESID 4 (D): 0.246 -0.261 ----- 1.318 -0.117 -----
RESID 5 (D): 0.734 -0.132 ----- -0.263 -0.223 -----
RESID 6 (K): 2.616 -0.359 ----- 0.921 -2.341 -----
RESID 7 (V): 0.737 -0.070 ----- -0.244 1.812 -----
RESID 8 (E): 1.261 0.029 ----- -0.824 -2.197 -----
RESID 9 (I): 0.457 -0.340 ----- -1.215 -1.759 -----
RESID 10 (P): ----- -0.017 ----- 1.636 0.238 -----
RESID 11 (Q): -4.828 -0.131 -1.692 -1.070 -0.513 -----
RESID 12 (L): -2.632 -0.336 ----- 0.271 1.519 -----
RESID 13 (V): -3.909 -0.297 ----- 1.221 0.266 -----
RESID 14 (G): 8.081 ----- ----- -0.929 ----- -----
RESID 15 (K): 1.567 0.812 ----- -0.841 1.419 -----
RESID 16 (W): 2.208 0.197 ----- -0.349 2.229 -----
RESID 17 (I): -1.334 0.627 ----- -2.356 0.269 -----
RESID 18 (V): 1.339 -0.346 ----- 2.173 0.932 -----
RESID 19 (K): 7.319 0.194 ----- -1.602 2.063 -----
RESID 20 (E): -1.251 -0.280 ----- 0.404 1.471 -----
RESID 21 (P): ----- 0.270 ----- -0.460 2.566 -----
RESID 22 (V): 1.421 0.051 ----- -0.436 0.693 -----
RESID 23 (L): 5.282 -0.280 ----- -0.019 0.067 -----
RESID 24 (Q): -1.349 0.051 ----- 0.022 0.921 -----
RESID 25 (D): -1.171 -0.150 ----- 0.573 -0.435 -----
RESID 26 (D): -3.112 0.168 ----- -0.535 0.716 -----
RESID 27 (F): 0.391 -0.424 ----- 1.045 -2.892 -----
RESID 28 (V): 5.426 -0.082 ----- 0.879 1.633 -----
RESID 29 (T): 8.815 0.689 ----- 0.820 -1.039 -----
RESID 30 (C): 3.071 0.195 ----- -1.623 -0.032 -----
RESID 31 (Y): 1.837 0.130 ----- 0.357 2.730 -----
RESID 32 (T): -1.945 0.424 ----- 0.589 1.084 -----
RESID 33 (F): -3.065 0.083 ----- 0.337 0.584 -----
RESID 34 (N): 2.504 0.282 ----- 0.913 -0.910 -----
RESID 35 (A): 5.687 -0.134 ----- 0.459 -0.619 -----
RESID 36 (D): 3.160 -0.435 ----- -1.024 -1.984 -----
RESID 37 (K): -11.033 -0.905 ----- 0.881 -5.400 -----
RESID 38 (T): -0.270 0.958 ----- 0.193 3.056 -----
RESID 39 (Y): -0.848 0.358 ----- 0.924 2.342 -----
RESID 40 (E): 0.087 0.179 ----- -0.891 1.023 -----
RESID 41 (V): -0.311 0.002 ----- 0.252 -0.340 -----
RESID 42 (Y): 8.077 -0.185 ----- 0.329 2.896 -----
RESID 43 (T): 6.205 0.054 ----- 0.030 -1.070 -----
RESID 44 (G): 0.093 ----- ----- 0.157 ----- -----
RESID 45 (S): 4.293 0.359 ----- -2.764 0.991 -----
RESID 46 (P): ----- -0.156 ----- 0.383 0.180 -----
RESID 47 (L): -2.035 -0.096 ----- -1.490 -0.162 -----
RESID 48 (S): 4.349 -0.171 ----- 0.756 -0.724 -----
RESID 49 (N): 0.923 0.480 ----- -0.322 1.490 -----
RESID 50 (G): -4.166 ----- ----- -1.724 ----- -----
RESID 51 (V): 1.524 0.066 ----- -0.449 0.821 -----
RESID 52 (P): ----- 0.018 ----- 0.741 0.294 -----
RESID 53 (F): 1.446 -0.086 ----- 1.083 -1.037 -----
RESID 54 (R): -0.713 0.043 ----- 0.571 -0.298 -----
RESID 55 (G): -1.952 ----- ----- 0.276 ----- -----
RESID 56 (T): 0.641 0.869 ----- -0.345 1.089 -----
RESID 57 (Y): -2.789 0.643 ----- 0.358 1.976 -----
RESID 58 (I): -1.630 -0.179 ----- -0.223 0.912 -----
RESID 59 (I): -0.122 0.485 ----- -1.241 1.815 -----
RESID 60 (S): 1.539 0.114 ----- -1.224 -1.364 -----
RESID 61 (L): 4.081 -0.242 ----- 0.323 0.161 -----
RESID 62 (D): 1.262 -0.234 ----- 0.957 -0.536 -----
RESID 63 (E): -0.646 -0.140 ----- 0.454 1.958 -----
RESID 64 (K): -1.156 ----- ----- ----- ----- -----
RESID 65 (L): 1.599 0.588 ----- -0.063 0.855 -----
RESID 66 (I): 3.886 -0.010 ----- -0.595 0.630 -----
RESID 67 (K): 0.332 -0.505 ----- 1.380 -0.323 -----
RESID 68 (L): 3.647 -0.112 ----- 0.451 -4.587 -----
RESID 69 (Y): -1.475 -0.198 ----- 0.810 0.022 -----
RESID 70 (D): -2.422 0.256 ----- 0.029 -0.736 -----
RESID 71 (K): 1.277 0.063 ----- -0.397 0.404 -----
RESID 72 (E): 0.582 -0.007 ----- -1.198 -0.439 -----
RESID 73 (E): -0.533 -0.551 ----- 0.524 -0.792 -----
RESID 74 (H): 1.660 -0.136 ----- -0.048 -2.786 -----
RESID 75 (C): 7.431 -0.462 ----- 1.297 -3.102 -----
RESID 76 (T): 6.662 -0.131 ----- 0.200 -0.979 -----
RESID 77 (E): -0.930 -0.450 ----- -0.554 1.032 -----
RESID 78 (Q): -2.533 -0.016 ----- -0.407 1.750 -----
RESID 79 (Y): -2.499 -0.143 ----- 2.088 1.387 -----
RESID 80 (H): -0.075 0.580 ----- -0.872 -1.562 -----
RESID 81 (I): -0.963 0.790 ----- -0.842 2.285 -----
RESID 82 (L): -1.362 -0.064 ----- -1.867 0.772 -----
RESID 83 (K): 1.338 -0.430 ----- 1.254 -0.066 -----
RESID 84 (L): 9.047 -0.555 ----- -0.285 -2.316 -----
RESID 85 (T): 5.676 -0.218 ----- -1.611 0.801 -----
RESID 86 (S): -6.494 -0.359 ----- -0.654 -0.030 -----
RESID 87 (K): 1.017 0.109 ----- 0.516 2.869 -----
RESID 88 (E): -1.207 0.728 ----- -0.354 1.652 -----
RESID 89 (M): -3.985 0.108 ----- -0.873 0.594 -----
RESID 90 (K): -3.794 -0.009 ----- 0.468 3.832 -----
RESID 91 (W): -0.992 0.513 ----- -3.278 4.652 -----
RESID 92 (E): -3.341 0.449 -1.082 -1.489 0.323 -----
RESID 93 (N): 2.835 -0.031 ----- -1.656 -1.050 -----
RESID 94 (A): 8.432 0.012 ----- -2.241 1.783 -----
RESID 95 (S): -0.132 -0.288 ----- -0.671 -0.805 -----
RESID 96 (P): ----- -0.012 ----- 0.161 0.229 -----
RESID 97 (K): 0.435 0.069 ----- -1.300 0.663 -----
RESID 98 (D): 1.785 -0.366 ----- 0.458 -1.499 -----
RESID 99 (G): -0.922 ----- ----- 0.784 ----- -----
RESID 100 (N): -1.145 -0.357 1.976 1.372 -3.412 -----
RESID 101 (S): 0.993 -0.260 1.316 0.085 0.190 -----
RESID 102 (D): -2.016 -0.589 1.009 3.354 0.942 -----
RESID 103 (K): -1.739 1.013 ----- 0.062 6.454 -----
RESID 104 (R): 3.554 -0.094 -1.032 0.882 3.133 -----
RESID 105 (L): 0.602 0.924 ----- 0.014 3.507 -----
RESID 106 (E): -0.828 0.585 ----- -1.000 4.439 -----
RESID 107 (K): 10.761 0.026 ----- -0.421 0.186 -----
RESID 108 (Y): 5.238 -0.038 ----- -0.248 1.983 -----
RESID 109 (N): -0.763 -0.025 ----- -0.952 1.917 -----
DATA CS_STAT_INFO N RMS: 3.642 ppm Count: 102 Average Difference: -0.830 +/- 3.563 ppm
DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 102 Average Difference: -0.021 +/- 0.379 ppm
DATA CS_STAT_INFO C RMS: 1.400 ppm Count: 6 Average Difference: -0.082 +/- 1.531 ppm
DATA CS_STAT_INFO CA RMS: 1.057 ppm Count: 107 Average Difference: 0.087 +/- 1.058 ppm
DATA CS_STAT_INFO CB RMS: 1.895 ppm Count: 102 Average Difference: -0.419 +/- 1.857 ppm
DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
############################################################################
For conformer 7:
Atom Original Corrected SPARTA Difference
RESID 2 (D): HA 4.520 4.520 4.606 -0.086
RESID 2 (D): CA 55.206 55.206 54.736 0.470
RESID 2 (D): CB 41.225 41.225 41.541 -0.316
RESID 3 (E): N 119.869 119.869 119.802 0.067
RESID 3 (E): HA 4.199 4.199 4.436 -0.237
RESID 3 (E): CA 57.029 57.029 57.072 -0.043
RESID 3 (E): CB 29.820 29.820 29.623 0.197
RESID 4 (D): N 119.650 119.650 122.786 -3.136
RESID 4 (D): HA 4.440 4.440 4.826 -0.386
RESID 4 (D): CA 55.118 55.118 54.746 0.372
RESID 4 (D): CB 41.245 41.245 41.760 -0.515
RESID 5 (D): N 119.339 119.339 118.799 0.540
RESID 5 (D): HA 4.630 4.630 4.782 -0.152
RESID 5 (D): CA 53.761 53.761 54.480 -0.719
RESID 5 (D): CB 40.866 40.866 41.694 -0.828
RESID 6 (K): N 121.265 121.265 120.687 0.578
RESID 6 (K): HA 4.217 4.217 4.588 -0.371
RESID 6 (K): CA 56.109 56.109 55.134 0.975
RESID 6 (K): CB 33.916 33.916 33.753 0.163
RESID 7 (V): N 122.743 122.743 125.599 -2.856
RESID 7 (V): HA 4.051 4.051 4.130 -0.079
RESID 7 (V): CA 62.504 62.504 63.057 -0.553
RESID 7 (V): CB 33.738 33.738 31.883 1.855
RESID 8 (E): N 129.254 129.254 128.730 0.524
RESID 8 (E): HA 4.604 4.604 4.581 0.023
RESID 8 (E): CA 54.083 54.083 55.108 -1.025
RESID 8 (E): CB 30.047 30.047 32.331 -2.284
RESID 9 (I): N 123.662 123.662 122.926 0.736
RESID 9 (I): HA 3.819 3.819 4.117 -0.298
RESID 9 (I): CA 63.426 63.426 64.505 -1.079
RESID 9 (I): CB 34.840 34.840 35.615 -0.775
RESID 10 (P): HA 4.338 4.338 4.313 0.025
RESID 10 (P): CA 65.786 65.786 65.375 0.411
RESID 10 (P): CB 31.859 31.859 31.217 0.642
RESID 11 (Q): N 112.602 112.602 118.297 -5.695
RESID 11 (Q): HA 4.222 4.222 4.254 -0.032
RESID 11 (Q): C 176.461 176.461 178.265 -1.804
RESID 11 (Q): CA 55.805 55.805 57.835 -2.030
RESID 11 (Q): CB 27.861 27.861 27.665 0.196
RESID 12 (L): N 119.555 119.555 122.251 -2.696
RESID 12 (L): HA 3.908 3.908 4.088 -0.180
RESID 12 (L): CA 58.115 58.115 57.783 0.332
RESID 12 (L): CB 43.303 43.303 41.961 1.342
RESID 13 (V): N 112.720 112.720 116.236 -3.516
RESID 13 (V): HA 3.752 3.752 3.929 -0.177
RESID 13 (V): CA 64.717 64.717 64.005 0.712
RESID 13 (V): CB 32.029 32.029 31.352 0.677
RESID 14 (G): N 116.042 116.042 108.117 7.925
RESID 14 (G): CA 43.751 43.751 44.806 -1.055
RESID 15 (K): N 120.788 120.788 118.762 2.026
RESID 15 (K): HA 5.185 5.185 4.612 0.573
RESID 15 (K): CA 55.797 55.797 56.566 -0.768
RESID 15 (K): CB 35.159 35.159 33.832 1.327
RESID 16 (W): N 123.983 123.983 120.777 3.206
RESID 16 (W): HA 4.915 4.915 4.849 0.066
RESID 16 (W): CA 55.800 55.800 57.012 -1.212
RESID 16 (W): CB 34.179 34.179 32.538 1.641
RESID 17 (I): N 122.229 122.229 121.520 0.709
RESID 17 (I): HA 4.892 4.892 4.691 0.201
RESID 17 (I): CA 58.782 58.782 59.329 -0.547
RESID 17 (I): CB 40.584 40.584 40.978 -0.394
RESID 18 (V): N 126.326 126.326 126.601 -0.275
RESID 18 (V): HA 3.841 3.841 4.150 -0.309
RESID 18 (V): CA 64.643 64.643 63.043 1.600
RESID 18 (V): CB 31.568 31.568 31.402 0.166
RESID 19 (K): N 129.061 129.061 121.417 7.644
RESID 19 (K): HA 4.456 4.456 4.206 0.250
RESID 19 (K): CA 54.524 54.524 56.671 -2.147
RESID 19 (K): CB 33.173 33.173 31.650 1.523
RESID 20 (E): N 118.305 118.305 119.057 -0.752
RESID 20 (E): HA 4.390 4.390 4.645 -0.255
RESID 20 (E): CA 54.118 54.118 53.597 0.520
RESID 20 (E): CB 33.513 33.513 31.872 1.641
RESID 21 (P): HA 4.607 4.607 4.408 0.199
RESID 21 (P): CA 62.630 62.630 62.696 -0.066
RESID 21 (P): CB 34.790 34.790 32.382 2.408
RESID 22 (V): N 119.998 119.998 119.592 0.406
RESID 22 (V): HA 4.017 4.017 3.868 0.149
RESID 22 (V): CA 62.374 62.374 62.983 -0.609
RESID 22 (V): CB 32.937 32.937 32.198 0.739
RESID 23 (L): N 128.343 128.343 127.229 1.114
RESID 23 (L): HA 4.447 4.447 4.489 -0.042
RESID 23 (L): CA 54.190 54.190 54.127 0.063
RESID 23 (L): CB 42.828 42.828 42.583 0.245
RESID 24 (Q): N 117.971 117.971 119.397 -1.426
RESID 24 (Q): HA 4.260 4.260 4.145 0.115
RESID 24 (Q): CA 55.598 55.598 57.421 -1.823
RESID 24 (Q): CB 30.104 30.104 29.517 0.587
RESID 25 (D): N 117.501 117.501 119.751 -2.250
RESID 25 (D): HA 4.206 4.206 4.239 -0.033
RESID 25 (D): CA 55.769 55.769 56.808 -1.039
RESID 25 (D): CB 39.962 39.962 40.441 -0.479
RESID 26 (D): N 112.782 112.782 116.893 -4.111
RESID 26 (D): HA 4.335 4.335 4.538 -0.203
RESID 26 (D): CA 55.159 55.159 53.696 1.464
RESID 26 (D): CB 39.737 39.737 40.801 -1.064
RESID 27 (F): N 118.623 118.623 122.736 -4.113
RESID 27 (F): HA 4.427 4.427 4.352 0.075
RESID 27 (F): CA 58.011 58.011 59.887 -1.876
RESID 27 (F): CB 40.533 40.533 39.397 1.137
RESID 28 (V): N 119.117 119.117 117.364 1.753
RESID 28 (V): HA 4.500 4.500 4.609 -0.109
RESID 28 (V): CA 60.900 60.900 59.603 1.297
RESID 28 (V): CB 36.175 36.175 35.789 0.386
RESID 29 (T): N 124.304 124.304 116.780 7.524
RESID 29 (T): HA 5.212 5.212 4.685 0.527
RESID 29 (T): CA 62.051 62.051 61.676 0.375
RESID 29 (T): CB 70.541 70.541 71.840 -1.299
RESID 30 (C): N 123.969 123.969 122.341 1.628
RESID 30 (C): HA 5.581 5.581 5.170 0.411
RESID 30 (C): CA 56.066 56.066 58.125 -2.059
RESID 30 (C): CB 31.010 31.010 28.465 2.545
RESID 31 (Y): N 125.131 125.131 122.498 2.633
RESID 31 (Y): HA 5.165 5.165 4.557 0.608
RESID 31 (Y): CA 57.270 57.270 59.750 -2.480
RESID 31 (Y): CB 43.631 43.631 38.161 5.470
RESID 32 (T): N 118.682 118.682 119.493 -0.811
RESID 32 (T): HA 5.122 5.122 4.733 0.389
RESID 32 (T): CA 61.828 61.828 61.436 0.392
RESID 32 (T): CB 70.848 70.848 70.586 0.262
RESID 33 (F): N 123.161 123.161 123.819 -0.658
RESID 33 (F): HA 4.844 4.844 4.835 0.009
RESID 33 (F): CA 57.983 57.983 56.390 1.593
RESID 33 (F): CB 40.905 40.905 41.585 -0.680
RESID 34 (N): N 119.699 119.699 117.870 1.829
RESID 34 (N): HA 5.355 5.355 5.052 0.303
RESID 34 (N): CA 52.483 52.483 51.467 1.016
RESID 34 (N): CB 41.443 41.443 42.219 -0.776
RESID 35 (A): N 128.044 128.044 122.643 5.401
RESID 35 (A): HA 4.167 4.167 4.227 -0.060
RESID 35 (A): CA 54.814 54.814 54.490 0.324
RESID 35 (A): CB 18.405 18.405 19.044 -0.639
RESID 36 (D): N 116.944 116.944 113.923 3.021
RESID 36 (D): HA 4.437 4.437 4.710 -0.273
RESID 36 (D): CA 53.395 53.395 54.270 -0.875
RESID 36 (D): CB 39.512 39.512 41.234 -1.722
RESID 37 (K): N 108.202 108.202 119.782 -11.580
RESID 37 (K): HA 3.264 3.264 4.606 -1.342
RESID 37 (K): CA 59.074 59.074 57.891 1.183
RESID 37 (K): CB 27.597 27.597 34.200 -6.603
RESID 38 (T): N 107.877 107.877 111.063 -3.186
RESID 38 (T): HA 5.403 5.403 4.732 0.671
RESID 38 (T): CA 61.011 61.011 61.345 -0.334
RESID 38 (T): CB 72.829 72.829 70.631 2.198
RESID 39 (Y): N 117.837 117.837 118.444 -0.607
RESID 39 (Y): HA 5.714 5.714 5.263 0.451
RESID 39 (Y): CA 55.742 55.742 55.170 0.572
RESID 39 (Y): CB 43.579 43.579 41.325 2.254
RESID 40 (E): N 118.677 118.677 118.134 0.543
RESID 40 (E): HA 5.253 5.253 5.375 -0.122
RESID 40 (E): CA 54.059 54.059 54.919 -0.860
RESID 40 (E): CB 34.955 34.955 34.308 0.647
RESID 41 (V): N 121.838 121.838 120.144 1.694
RESID 41 (V): HA 5.159 5.159 4.400 0.759
RESID 41 (V): CA 59.540 59.540 60.764 -1.224
RESID 41 (V): CB 35.324 35.324 35.960 -0.636
RESID 42 (Y): N 126.740 126.740 120.052 6.688
RESID 42 (Y): HA 4.815 4.815 4.983 -0.168
RESID 42 (Y): CA 56.841 56.841 56.726 0.115
RESID 42 (Y): CB 42.293 42.293 40.105 2.188
RESID 43 (T): N 122.111 122.111 116.354 5.757
RESID 43 (T): HA 5.126 5.126 5.083 0.043
RESID 43 (T): CA 60.915 60.915 61.008 -0.093
RESID 43 (T): CB 70.667 70.667 71.657 -0.990
RESID 44 (G): N 112.123 112.123 114.970 -2.847
RESID 44 (G): CA 45.038 45.038 45.433 -0.395
RESID 45 (S): N 118.181 118.181 119.713 -1.532
RESID 45 (S): HA 4.736 4.736 4.897 -0.161
RESID 45 (S): CA 55.721 55.721 56.937 -1.216
RESID 45 (S): CB 64.234 64.234 65.530 -1.296
RESID 46 (P): HA 4.278 4.278 4.341 -0.063
RESID 46 (P): CA 64.903 64.903 64.520 0.383
RESID 46 (P): CB 32.100 32.100 32.186 -0.086
RESID 47 (L): N 115.053 115.053 117.206 -2.153
RESID 47 (L): HA 4.276 4.276 4.685 -0.409
RESID 47 (L): CA 54.820 54.820 56.918 -2.098
RESID 47 (L): CB 42.497 42.497 41.936 0.561
RESID 48 (S): N 114.930 114.930 110.161 4.769
RESID 48 (S): HA 4.418 4.418 4.581 -0.163
RESID 48 (S): CA 57.896 57.896 57.582 0.314
RESID 48 (S): CB 64.328 64.328 64.184 0.144
RESID 49 (N): N 121.801 121.801 120.751 1.050
RESID 49 (N): HA 4.683 4.683 4.386 0.297
RESID 49 (N): CA 53.247 53.247 53.608 -0.361
RESID 49 (N): CB 39.147 39.147 37.709 1.438
RESID 50 (G): N 108.685 108.685 110.465 -1.780
RESID 50 (G): CA 45.049 45.049 46.595 -1.546
RESID 51 (V): N 121.162 121.162 121.203 -0.041
RESID 51 (V): HA 4.394 4.394 4.524 -0.130
RESID 51 (V): CA 59.658 59.658 59.133 0.525
RESID 51 (V): CB 33.484 33.484 32.147 1.337
RESID 52 (P): HA 4.661 4.661 4.694 -0.033
RESID 52 (P): CA 62.893 62.893 62.152 0.741
RESID 52 (P): CB 32.896 32.896 32.624 0.272
RESID 53 (F): N 123.537 123.537 121.272 2.265
RESID 53 (F): HA 4.578 4.578 4.702 -0.124
RESID 53 (F): CA 57.762 57.762 56.845 0.917
RESID 53 (F): CB 40.652 40.652 42.753 -2.101
RESID 54 (R): N 124.570 124.570 124.561 0.009
RESID 54 (R): HA 4.894 4.894 4.960 -0.066
RESID 54 (R): CA 54.601 54.601 54.226 0.375
RESID 54 (R): CB 33.401 33.401 30.846 2.555
RESID 55 (G): N 107.998 107.998 111.546 -3.548
RESID 55 (G): CA 45.542 45.542 43.489 2.053
RESID 56 (T): N 114.021 114.021 114.851 -0.830
RESID 56 (T): HA 5.777 5.777 5.139 0.638
RESID 56 (T): CA 60.409 60.409 61.236 -0.827
RESID 56 (T): CB 72.641 72.641 71.538 1.103
RESID 57 (Y): N 115.684 115.684 124.488 -8.804
RESID 57 (Y): HA 6.256 6.256 5.270 0.986
RESID 57 (Y): CA 55.645 55.645 56.252 -0.607
RESID 57 (Y): CB 43.352 43.352 41.020 2.332
RESID 58 (I): N 118.048 118.048 119.369 -1.321
RESID 58 (I): HA 4.355 4.355 4.210 0.144
RESID 58 (I): CA 60.009 60.009 59.962 0.047
RESID 58 (I): CB 42.925 42.925 42.589 0.336
RESID 59 (I): N 124.887 124.887 125.080 -0.193
RESID 59 (I): HA 5.004 5.004 5.010 -0.006
RESID 59 (I): CA 58.275 58.275 58.791 -0.516
RESID 59 (I): CB 40.709 40.709 42.052 -1.343
RESID 60 (S): N 122.768 122.768 119.354 3.414
RESID 60 (S): HA 4.835 4.835 4.830 0.005
RESID 60 (S): CA 55.735 55.735 57.004 -1.269
RESID 60 (S): CB 63.250 63.250 65.279 -2.029
RESID 61 (L): N 129.303 129.303 124.320 4.983
RESID 61 (L): HA 3.846 3.846 4.232 -0.386
RESID 61 (L): CA 58.659 58.659 57.438 1.221
RESID 61 (L): CB 41.962 41.962 41.783 0.179
RESID 62 (D): N 118.454 118.454 120.023 -1.569
RESID 62 (D): HA 4.303 4.303 4.480 -0.177
RESID 62 (D): CA 57.114 57.114 56.583 0.531
RESID 62 (D): CB 40.178 40.178 40.320 -0.142
RESID 63 (E): N 115.083 115.083 116.662 -1.579
RESID 63 (E): HA 4.231 4.231 4.351 -0.120
RESID 63 (E): CA 55.915 55.915 55.819 0.096
RESID 63 (E): CB 31.398 31.398 29.669 1.729
RESID 64 (K): N 117.578 117.578 120.337 -2.759
RESID 65 (L): N 119.527 119.527 121.255 -1.728
RESID 65 (L): HA 5.150 5.150 4.966 0.184
RESID 65 (L): CA 53.355 53.355 53.647 -0.291
RESID 65 (L): CB 47.627 47.627 46.717 0.910
RESID 66 (I): N 123.527 123.527 123.067 0.460
RESID 66 (I): HA 5.003 5.003 5.043 -0.040
RESID 66 (I): CA 58.348 58.348 58.709 -0.361
RESID 66 (I): CB 42.093 42.093 41.165 0.928
RESID 67 (K): N 125.168 125.168 125.798 -0.630
RESID 67 (K): HA 4.407 4.407 5.003 -0.596
RESID 67 (K): CA 55.282 55.282 54.200 1.082
RESID 67 (K): CB 36.248 36.248 36.848 -0.600
RESID 68 (L): N 123.218 123.218 121.738 1.480
RESID 68 (L): HA 4.798 4.798 4.571 0.227
RESID 68 (L): CA 54.830 54.830 54.394 0.436
RESID 68 (L): CB 40.826 40.826 44.411 -3.585
RESID 69 (Y): N 119.751 119.751 123.263 -3.512
RESID 69 (Y): HA 5.424 5.424 5.646 -0.222
RESID 69 (Y): CA 57.166 57.166 56.537 0.629
RESID 69 (Y): CB 42.319 42.319 42.172 0.147
RESID 70 (D): N 120.335 120.335 124.792 -4.457
RESID 70 (D): HA 5.042 5.042 5.038 0.004
RESID 70 (D): CA 52.428 52.428 53.348 -0.920
RESID 70 (D): CB 42.210 42.210 42.281 -0.071
RESID 71 (K): N 117.975 117.975 117.517 0.458
RESID 71 (K): HA 4.205 4.205 4.046 0.159
RESID 71 (K): CA 58.189 58.189 58.840 -0.651
RESID 71 (K): CB 32.224 32.224 31.645 0.579
RESID 72 (E): N 119.779 119.779 118.786 0.993
RESID 72 (E): HA 4.276 4.276 4.504 -0.228
RESID 72 (E): CA 55.823 55.823 56.305 -0.482
RESID 72 (E): CB 29.639 29.639 29.884 -0.245
RESID 73 (E): N 112.572 112.572 115.735 -3.163
RESID 73 (E): HA 3.606 3.606 4.280 -0.674
RESID 73 (E): CA 58.091 58.091 57.198 0.893
RESID 73 (E): CB 26.900 26.900 27.374 -0.474
RESID 74 (H): N 118.561 118.561 118.932 -0.371
RESID 74 (H): HA 4.872 4.872 4.610 0.262
RESID 74 (H): CA 54.491 54.491 55.949 -1.458
RESID 74 (H): CB 28.650 28.650 29.449 -0.799
RESID 75 (C): N 126.459 126.459 125.306 1.153
RESID 75 (C): HA 4.050 4.050 3.840 0.210
RESID 75 (C): CA 58.539 58.539 58.913 -0.374
RESID 75 (C): CB 26.305 26.305 26.181 0.124
RESID 76 (T): N 123.868 123.868 116.719 7.149
RESID 76 (T): HA 4.115 4.115 4.274 -0.159
RESID 76 (T): CA 62.701 62.701 63.105 -0.404
RESID 76 (T): CB 68.451 68.451 69.522 -1.071
RESID 77 (E): N 120.185 120.185 118.574 1.611
RESID 77 (E): HA 4.175 4.175 4.505 -0.330
RESID 77 (E): CA 54.697 54.697 54.656 0.041
RESID 77 (E): CB 34.100 34.100 32.537 1.563
RESID 78 (Q): N 118.401 118.401 117.696 0.705
RESID 78 (Q): HA 4.697 4.697 4.854 -0.157
RESID 78 (Q): CA 53.933 53.933 54.710 -0.777
RESID 78 (Q): CB 31.842 31.842 30.510 1.332
RESID 79 (Y): N 116.069 116.069 123.008 -6.939
RESID 79 (Y): HA 4.850 4.850 4.964 -0.114
RESID 79 (Y): CA 55.999 55.999 56.048 -0.049
RESID 79 (Y): CB 41.813 41.813 40.188 1.625
RESID 80 (H): N 119.747 119.747 119.698 0.049
RESID 80 (H): HA 5.173 5.173 4.412 0.761
RESID 80 (H): CA 55.121 55.121 56.737 -1.616
RESID 80 (H): CB 29.720 29.720 31.277 -1.558
RESID 81 (I): N 126.268 126.268 120.711 5.557
RESID 81 (I): HA 4.220 4.220 3.977 0.243
RESID 81 (I): CA 61.739 61.739 61.809 -0.070
RESID 81 (I): CB 38.354 38.354 37.812 0.542
RESID 82 (L): N 127.552 127.552 127.980 -0.428
RESID 82 (L): HA 4.094 4.094 4.378 -0.284
RESID 82 (L): CA 55.392 55.392 56.283 -0.892
RESID 82 (L): CB 43.115 43.115 43.166 -0.051
RESID 83 (K): N 115.809 115.809 115.716 0.093
RESID 83 (K): HA 4.200 4.200 4.599 -0.399
RESID 83 (K): CA 55.693 55.693 54.938 0.755
RESID 83 (K): CB 36.922 36.922 36.210 0.712
RESID 84 (L): N 129.953 129.953 124.477 5.476
RESID 84 (L): HA 4.834 4.834 5.361 -0.527
RESID 84 (L): CA 53.614 53.614 53.627 -0.013
RESID 84 (L): CB 43.767 43.767 45.607 -1.840
RESID 85 (T): N 119.648 119.648 115.103 4.545
RESID 85 (T): HA 4.897 4.897 5.005 -0.108
RESID 85 (T): CA 58.717 58.717 59.911 -1.194
RESID 85 (T): CB 72.356 72.356 70.898 1.458
RESID 86 (S): N 108.790 108.790 113.006 -4.216
RESID 86 (S): HA 4.165 4.165 4.262 -0.097
RESID 86 (S): CA 60.370 60.370 60.760 -0.390
RESID 86 (S): CB 63.258 63.258 63.181 0.077
RESID 87 (K): N 116.161 116.161 116.942 -0.781
RESID 87 (K): HA 4.514 4.514 4.415 0.099
RESID 87 (K): CA 56.479 56.479 56.411 0.068
RESID 87 (K): CB 36.364 36.364 34.925 1.438
RESID 88 (E): N 119.485 119.485 120.086 -0.601
RESID 88 (E): HA 5.463 5.463 4.739 0.724
RESID 88 (E): CA 55.595 55.595 55.522 0.073
RESID 88 (E): CB 35.601 35.601 32.610 2.991
RESID 89 (M): N 122.595 122.595 124.033 -1.438
RESID 89 (M): HA 4.940 4.940 4.917 0.023
RESID 89 (M): CA 53.785 53.785 54.120 -0.335
RESID 89 (M): CB 36.210 36.210 36.370 -0.160
RESID 90 (K): N 124.449 124.449 122.357 2.092
RESID 90 (K): HA 4.795 4.795 4.751 0.044
RESID 90 (K): CA 55.353 55.353 55.557 -0.204
RESID 90 (K): CB 36.763 36.763 33.306 3.458
RESID 91 (W): N 125.457 125.457 125.298 0.159
RESID 91 (W): HA 5.514 5.514 4.901 0.613
RESID 91 (W): CA 52.510 52.510 56.411 -3.901
RESID 91 (W): CB 34.752 34.752 31.040 3.712
RESID 92 (E): N 123.111 123.111 121.325 1.786
RESID 92 (E): HA 4.875 4.875 5.068 -0.193
RESID 92 (E): C 176.109 176.109 177.008 -0.899
RESID 92 (E): CA 53.610 53.610 53.780 -0.170
RESID 92 (E): CB 33.384 33.384 33.572 -0.188
RESID 93 (N): N 126.757 126.757 126.225 0.532
RESID 93 (N): HA 4.403 4.403 4.438 -0.035
RESID 93 (N): CA 54.992 54.992 57.144 -2.152
RESID 93 (N): CB 37.603 37.603 38.771 -1.168
RESID 94 (A): N 130.509 130.509 121.078 9.431
RESID 94 (A): HA 4.205 4.205 3.950 0.255
RESID 94 (A): CA 52.062 52.062 53.956 -1.894
RESID 94 (A): CB 19.010 19.010 16.927 2.083
RESID 95 (S): N 114.601 114.601 115.553 -0.952
RESID 95 (S): HA 4.545 4.545 4.823 -0.278
RESID 95 (S): CA 54.544 54.544 54.244 0.300
RESID 95 (S): CB 63.081 63.081 63.189 -0.108
RESID 96 (P): HA 4.304 4.304 4.465 -0.161
RESID 96 (P): CA 64.589 64.589 63.928 0.661
RESID 96 (P): CB 32.258 32.258 31.801 0.457
RESID 97 (K): N 118.117 118.117 114.977 3.140
RESID 97 (K): HA 4.148 4.148 4.419 -0.271
RESID 97 (K): CA 57.447 57.447 56.615 0.832
RESID 97 (K): CB 31.991 31.991 32.152 -0.161
RESID 98 (D): N 119.820 119.820 120.376 -0.556
RESID 98 (D): HA 4.325 4.325 4.683 -0.358
RESID 98 (D): CA 54.598 54.598 53.616 0.982
RESID 98 (D): CB 40.782 40.782 42.449 -1.667
RESID 99 (G): N 107.593 107.593 108.202 -0.609
RESID 99 (G): CA 45.636 45.636 45.118 0.518
RESID 100 (N): N 119.859 119.859 119.758 0.101
RESID 100 (N): HA 4.720 4.720 4.807 -0.087
RESID 100 (N): C 175.832 175.832 173.827 2.005
RESID 100 (N): CA 53.853 53.853 51.825 2.028
RESID 100 (N): CB 38.772 38.772 42.364 -3.592
RESID 101 (S): N 117.380 117.380 114.086 3.294
RESID 101 (S): HA 4.533 4.533 4.774 -0.241
RESID 101 (S): C 175.075 175.075 173.172 1.903
RESID 101 (S): CA 57.658 57.658 57.631 0.027
RESID 101 (S): CB 64.927 64.927 66.686 -1.759
RESID 102 (D): N 123.193 123.193 120.655 2.538
RESID 102 (D): HA 4.606 4.606 5.033 -0.427
RESID 102 (D): C 177.297 177.297 175.924 1.373
RESID 102 (D): CA 55.558 55.558 53.564 1.994
RESID 102 (D): CB 40.668 40.668 41.150 -0.482
RESID 103 (K): N 117.188 117.188 118.896 -1.708
RESID 103 (K): HA 5.397 5.397 4.454 0.943
RESID 103 (K): CA 55.561 55.561 56.164 -0.603
RESID 103 (K): CB 39.951 39.951 33.285 6.666
RESID 104 (R): N 122.088 122.088 118.121 3.967
RESID 104 (R): HA 4.808 4.808 4.624 0.184
RESID 104 (R): C 174.517 174.517 174.729 -0.212
RESID 104 (R): CA 55.684 55.684 54.724 0.960
RESID 104 (R): CB 33.949 33.949 30.438 3.511
RESID 105 (L): N 126.226 126.226 124.348 1.878
RESID 105 (L): HA 5.489 5.489 4.408 1.081
RESID 105 (L): CA 55.142 55.142 55.356 -0.214
RESID 105 (L): CB 45.852 45.852 42.228 3.624
RESID 106 (E): N 120.408 120.408 125.678 -5.270
RESID 106 (E): HA 5.345 5.345 4.808 0.537
RESID 106 (E): CA 54.248 54.248 55.406 -1.158
RESID 106 (E): CB 34.552 34.552 30.004 4.548
RESID 107 (K): N 127.864 127.864 120.852 7.012
RESID 107 (K): HA 3.474 3.474 3.154 0.320
RESID 107 (K): CA 56.904 56.904 57.691 -0.787
RESID 107 (K): CB 32.373 32.373 32.114 0.260
RESID 108 (Y): N 127.870 127.870 120.789 7.081
RESID 108 (Y): HA 4.441 4.441 4.612 -0.171
RESID 108 (Y): CA 57.519 57.519 56.763 0.756
RESID 108 (Y): CB 40.123 40.123 38.413 1.710
RESID 109 (N): N 123.534 123.534 127.159 -3.625
RESID 109 (N): HA 4.576 4.576 4.648 -0.072
RESID 109 (N): CA 53.020 53.020 51.825 1.195
RESID 109 (N): CB 40.596 40.596 37.914 2.682
N HA C CA CB H
RESID 3 (E): 0.067 -0.237 ----- -0.043 0.197 -----
RESID 4 (D): -3.136 -0.386 ----- 0.372 -0.515 -----
RESID 5 (D): 0.540 -0.152 ----- -0.719 -0.828 -----
RESID 6 (K): 0.578 -0.371 ----- 0.975 0.163 -----
RESID 7 (V): -2.856 -0.079 ----- -0.553 1.855 -----
RESID 8 (E): 0.524 0.023 ----- -1.025 -2.284 -----
RESID 9 (I): 0.736 -0.298 ----- -1.079 -0.775 -----
RESID 10 (P): ----- 0.025 ----- 0.411 0.642 -----
RESID 11 (Q): -5.695 -0.032 -1.804 -2.030 0.196 -----
RESID 12 (L): -2.696 -0.180 ----- 0.332 1.342 -----
RESID 13 (V): -3.516 -0.177 ----- 0.712 0.677 -----
RESID 14 (G): 7.925 ----- ----- -1.055 ----- -----
RESID 15 (K): 2.026 0.573 ----- -0.768 1.327 -----
RESID 16 (W): 3.206 0.066 ----- -1.212 1.641 -----
RESID 17 (I): 0.709 0.201 ----- -0.547 -0.394 -----
RESID 18 (V): -0.275 -0.309 ----- 1.600 0.166 -----
RESID 19 (K): 7.644 0.250 ----- -2.147 1.523 -----
RESID 20 (E): -0.752 -0.255 ----- 0.520 1.641 -----
RESID 21 (P): ----- 0.199 ----- -0.066 2.408 -----
RESID 22 (V): 0.406 0.149 ----- -0.609 0.739 -----
RESID 23 (L): 1.114 -0.042 ----- 0.063 0.245 -----
RESID 24 (Q): -1.426 0.115 ----- -1.823 0.587 -----
RESID 25 (D): -2.250 -0.033 ----- -1.039 -0.479 -----
RESID 26 (D): -4.111 -0.203 ----- 1.464 -1.064 -----
RESID 27 (F): -4.113 0.075 ----- -1.876 1.137 -----
RESID 28 (V): 1.753 -0.109 ----- 1.297 0.386 -----
RESID 29 (T): 7.524 0.527 ----- 0.375 -1.299 -----
RESID 30 (C): 1.628 0.411 ----- -2.059 2.545 -----
RESID 31 (Y): 2.633 0.608 ----- -2.480 5.470 -----
RESID 32 (T): -0.811 0.389 ----- 0.392 0.262 -----
RESID 33 (F): -0.658 0.009 ----- 1.593 -0.680 -----
RESID 34 (N): 1.829 0.303 ----- 1.016 -0.776 -----
RESID 35 (A): 5.401 -0.060 ----- 0.324 -0.639 -----
RESID 36 (D): 3.021 -0.273 ----- -0.875 -1.722 -----
RESID 37 (K): -11.580 -1.342 ----- 1.183 -6.603 -----
RESID 38 (T): -3.186 0.671 ----- -0.334 2.198 -----
RESID 39 (Y): -0.607 0.451 ----- 0.572 2.254 -----
RESID 40 (E): 0.543 -0.122 ----- -0.860 0.647 -----
RESID 41 (V): 1.694 0.759 ----- -1.224 -0.636 -----
RESID 42 (Y): 6.688 -0.168 ----- 0.115 2.188 -----
RESID 43 (T): 5.757 0.043 ----- -0.093 -0.990 -----
RESID 44 (G): -2.847 ----- ----- -0.395 ----- -----
RESID 45 (S): -1.532 -0.161 ----- -1.216 -1.296 -----
RESID 46 (P): ----- -0.063 ----- 0.383 -0.086 -----
RESID 47 (L): -2.153 -0.409 ----- -2.098 0.561 -----
RESID 48 (S): 4.769 -0.163 ----- 0.314 0.144 -----
RESID 49 (N): 1.050 0.297 ----- -0.361 1.438 -----
RESID 50 (G): -1.780 ----- ----- -1.546 ----- -----
RESID 51 (V): -0.041 -0.130 ----- 0.525 1.337 -----
RESID 52 (P): ----- -0.033 ----- 0.741 0.272 -----
RESID 53 (F): 2.265 -0.124 ----- 0.917 -2.101 -----
RESID 54 (R): 0.009 -0.066 ----- 0.375 2.555 -----
RESID 55 (G): -3.548 ----- ----- 2.053 ----- -----
RESID 56 (T): -0.830 0.638 ----- -0.827 1.103 -----
RESID 57 (Y): -8.804 0.986 ----- -0.607 2.332 -----
RESID 58 (I): -1.321 0.144 ----- 0.047 0.336 -----
RESID 59 (I): -0.193 -0.006 ----- -0.516 -1.343 -----
RESID 60 (S): 3.414 0.005 ----- -1.269 -2.029 -----
RESID 61 (L): 4.983 -0.386 ----- 1.221 0.179 -----
RESID 62 (D): -1.569 -0.177 ----- 0.531 -0.142 -----
RESID 63 (E): -1.579 -0.120 ----- 0.096 1.729 -----
RESID 64 (K): -2.759 ----- ----- ----- ----- -----
RESID 65 (L): -1.728 0.184 ----- -0.291 0.910 -----
RESID 66 (I): 0.460 -0.040 ----- -0.361 0.928 -----
RESID 67 (K): -0.630 -0.596 ----- 1.082 -0.600 -----
RESID 68 (L): 1.480 0.227 ----- 0.436 -3.585 -----
RESID 69 (Y): -3.512 -0.222 ----- 0.629 0.147 -----
RESID 70 (D): -4.457 0.004 ----- -0.920 -0.071 -----
RESID 71 (K): 0.458 0.159 ----- -0.651 0.579 -----
RESID 72 (E): 0.993 -0.228 ----- -0.482 -0.245 -----
RESID 73 (E): -3.163 -0.674 ----- 0.893 -0.474 -----
RESID 74 (H): -0.371 0.262 ----- -1.458 -0.799 -----
RESID 75 (C): 1.153 0.210 ----- -0.374 0.124 -----
RESID 76 (T): 7.149 -0.159 ----- -0.404 -1.071 -----
RESID 77 (E): 1.611 -0.330 ----- 0.041 1.563 -----
RESID 78 (Q): 0.705 -0.157 ----- -0.777 1.332 -----
RESID 79 (Y): -6.939 -0.114 ----- -0.049 1.625 -----
RESID 80 (H): 0.049 0.761 ----- -1.616 -1.558 -----
RESID 81 (I): 5.557 0.243 ----- -0.070 0.542 -----
RESID 82 (L): -0.428 -0.284 ----- -0.892 -0.051 -----
RESID 83 (K): 0.093 -0.399 ----- 0.755 0.712 -----
RESID 84 (L): 5.476 -0.527 ----- -0.013 -1.840 -----
RESID 85 (T): 4.545 -0.108 ----- -1.194 1.458 -----
RESID 86 (S): -4.216 -0.097 ----- -0.390 0.077 -----
RESID 87 (K): -0.781 0.099 ----- 0.068 1.438 -----
RESID 88 (E): -0.601 0.724 ----- 0.073 2.991 -----
RESID 89 (M): -1.438 0.023 ----- -0.335 -0.160 -----
RESID 90 (K): 2.092 0.044 ----- -0.204 3.458 -----
RESID 91 (W): 0.159 0.613 ----- -3.901 3.712 -----
RESID 92 (E): 1.786 -0.193 -0.899 -0.170 -0.188 -----
RESID 93 (N): 0.532 -0.035 ----- -2.152 -1.168 -----
RESID 94 (A): 9.431 0.255 ----- -1.894 2.083 -----
RESID 95 (S): -0.952 -0.278 ----- 0.300 -0.108 -----
RESID 96 (P): ----- -0.161 ----- 0.661 0.457 -----
RESID 97 (K): 3.140 -0.271 ----- 0.832 -0.161 -----
RESID 98 (D): -0.556 -0.358 ----- 0.982 -1.667 -----
RESID 99 (G): -0.609 ----- ----- 0.518 ----- -----
RESID 100 (N): 0.101 -0.087 2.005 2.028 -3.592 -----
RESID 101 (S): 3.294 -0.241 1.903 0.027 -1.759 -----
RESID 102 (D): 2.538 -0.427 1.373 1.994 -0.482 -----
RESID 103 (K): -1.708 0.943 ----- -0.603 6.666 -----
RESID 104 (R): 3.967 0.184 -0.212 0.960 3.511 -----
RESID 105 (L): 1.878 1.081 ----- -0.214 3.624 -----
RESID 106 (E): -5.270 0.537 ----- -1.158 4.548 -----
RESID 107 (K): 7.012 0.320 ----- -0.787 0.260 -----
RESID 108 (Y): 7.081 -0.171 ----- 0.756 1.710 -----
RESID 109 (N): -3.625 -0.072 ----- 1.195 2.682 -----
DATA CS_STAT_INFO N RMS: 3.598 ppm Count: 102 Average Difference: -0.349 +/- 3.599 ppm
DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 102 Average Difference: -0.018 +/- 0.372 ppm
DATA CS_STAT_INFO C RMS: 1.507 ppm Count: 6 Average Difference: -0.394 +/- 1.594 ppm
DATA CS_STAT_INFO CA RMS: 1.074 ppm Count: 107 Average Difference: 0.182 +/- 1.063 ppm
DATA CS_STAT_INFO CB RMS: 1.887 ppm Count: 102 Average Difference: -0.441 +/- 1.843 ppm
DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
############################################################################
For conformer 8:
Atom Original Corrected SPARTA Difference
RESID 2 (D): HA 4.520 4.520 4.686 -0.166
RESID 2 (D): CA 55.206 55.206 54.213 0.993
RESID 2 (D): CB 41.225 41.225 42.208 -0.983
RESID 3 (E): N 119.869 119.869 123.367 -3.498
RESID 3 (E): HA 4.199 4.199 4.534 -0.335
RESID 3 (E): CA 57.029 57.029 56.279 0.750
RESID 3 (E): CB 29.820 29.820 30.287 -0.467
RESID 4 (D): N 119.650 119.650 121.473 -1.823
RESID 4 (D): HA 4.440 4.440 4.817 -0.377
RESID 4 (D): CA 55.118 55.118 53.830 1.288
RESID 4 (D): CB 41.245 41.245 40.964 0.281
RESID 5 (D): N 119.339 119.339 119.360 -0.021
RESID 5 (D): HA 4.630 4.630 4.378 0.252
RESID 5 (D): CA 53.761 53.761 55.702 -1.941
RESID 5 (D): CB 40.866 40.866 40.244 0.622
RESID 6 (K): N 121.265 121.265 114.585 6.680
RESID 6 (K): HA 4.217 4.217 4.549 -0.332
RESID 6 (K): CA 56.109 56.109 54.033 2.076
RESID 6 (K): CB 33.916 33.916 35.063 -1.147
RESID 7 (V): N 122.743 122.743 122.670 0.073
RESID 7 (V): HA 4.051 4.051 4.326 -0.275
RESID 7 (V): CA 62.504 62.504 62.509 -0.005
RESID 7 (V): CB 33.738 33.738 32.388 1.350
RESID 8 (E): N 129.254 129.254 128.402 0.852
RESID 8 (E): HA 4.604 4.604 4.640 -0.036
RESID 8 (E): CA 54.083 54.083 54.808 -0.725
RESID 8 (E): CB 30.047 30.047 33.368 -3.321
RESID 9 (I): N 123.662 123.662 124.117 -0.455
RESID 9 (I): HA 3.819 3.819 3.974 -0.155
RESID 9 (I): CA 63.426 63.426 65.656 -2.230
RESID 9 (I): CB 34.840 34.840 35.129 -0.289
RESID 10 (P): HA 4.338 4.338 4.383 -0.045
RESID 10 (P): CA 65.786 65.786 65.383 0.403
RESID 10 (P): CB 31.859 31.859 31.149 0.710
RESID 11 (Q): N 112.602 112.602 115.873 -3.271
RESID 11 (Q): HA 4.222 4.222 4.272 -0.050
RESID 11 (Q): C 176.461 176.461 177.475 -1.014
RESID 11 (Q): CA 55.805 55.805 57.002 -1.197
RESID 11 (Q): CB 27.861 27.861 27.671 0.190
RESID 12 (L): N 119.555 119.555 120.199 -0.644
RESID 12 (L): HA 3.908 3.908 4.424 -0.516
RESID 12 (L): CA 58.115 58.115 57.987 0.128
RESID 12 (L): CB 43.303 43.303 41.971 1.332
RESID 13 (V): N 112.720 112.720 116.914 -4.194
RESID 13 (V): HA 3.752 3.752 3.957 -0.205
RESID 13 (V): CA 64.717 64.717 64.840 -0.123
RESID 13 (V): CB 32.029 32.029 30.927 1.101
RESID 14 (G): N 116.042 116.042 106.359 9.683
RESID 14 (G): CA 43.751 43.751 44.203 -0.452
RESID 15 (K): N 120.788 120.788 119.415 1.373
RESID 15 (K): HA 5.185 5.185 4.715 0.470
RESID 15 (K): CA 55.797 55.797 55.671 0.126
RESID 15 (K): CB 35.159 35.159 34.670 0.489
RESID 16 (W): N 123.983 123.983 122.352 1.631
RESID 16 (W): HA 4.915 4.915 5.102 -0.187
RESID 16 (W): CA 55.800 55.800 56.629 -0.829
RESID 16 (W): CB 34.179 34.179 31.839 2.340
RESID 17 (I): N 122.229 122.229 123.722 -1.493
RESID 17 (I): HA 4.892 4.892 4.282 0.610
RESID 17 (I): CA 58.782 58.782 61.233 -2.451
RESID 17 (I): CB 40.584 40.584 40.026 0.558
RESID 18 (V): N 126.326 126.326 127.567 -1.241
RESID 18 (V): HA 3.841 3.841 4.393 -0.552
RESID 18 (V): CA 64.643 64.643 61.994 2.649
RESID 18 (V): CB 31.568 31.568 30.508 1.060
RESID 19 (K): N 129.061 129.061 122.171 6.890
RESID 19 (K): HA 4.456 4.456 4.509 -0.053
RESID 19 (K): CA 54.524 54.524 55.889 -1.365
RESID 19 (K): CB 33.173 33.173 33.341 -0.168
RESID 20 (E): N 118.305 118.305 119.865 -1.560
RESID 20 (E): HA 4.390 4.390 4.624 -0.234
RESID 20 (E): CA 54.118 54.118 54.130 -0.012
RESID 20 (E): CB 33.513 33.513 31.450 2.063
RESID 21 (P): HA 4.607 4.607 4.412 0.195
RESID 21 (P): CA 62.630 62.630 62.633 -0.003
RESID 21 (P): CB 34.790 34.790 32.624 2.166
RESID 22 (V): N 119.998 119.998 119.190 0.808
RESID 22 (V): HA 4.017 4.017 4.204 -0.187
RESID 22 (V): CA 62.374 62.374 60.493 1.881
RESID 22 (V): CB 32.937 32.937 33.594 -0.657
RESID 23 (L): N 128.343 128.343 126.397 1.946
RESID 23 (L): HA 4.447 4.447 4.707 -0.260
RESID 23 (L): CA 54.190 54.190 54.072 0.118
RESID 23 (L): CB 42.828 42.828 43.335 -0.507
RESID 24 (Q): N 117.971 117.971 119.742 -1.771
RESID 24 (Q): HA 4.260 4.260 4.465 -0.205
RESID 24 (Q): CA 55.598 55.598 55.739 -0.141
RESID 24 (Q): CB 30.104 30.104 29.525 0.579
RESID 25 (D): N 117.501 117.501 118.298 -0.797
RESID 25 (D): HA 4.206 4.206 4.272 -0.066
RESID 25 (D): CA 55.769 55.769 56.827 -1.058
RESID 25 (D): CB 39.962 39.962 40.191 -0.229
RESID 26 (D): N 112.782 112.782 119.437 -6.655
RESID 26 (D): HA 4.335 4.335 4.633 -0.298
RESID 26 (D): CA 55.159 55.159 53.803 1.356
RESID 26 (D): CB 39.737 39.737 41.845 -2.108
RESID 27 (F): N 118.623 118.623 123.379 -4.756
RESID 27 (F): HA 4.427 4.427 4.493 -0.066
RESID 27 (F): CA 58.011 58.011 59.293 -1.282
RESID 27 (F): CB 40.533 40.533 38.540 1.993
RESID 28 (V): N 119.117 119.117 117.121 1.996
RESID 28 (V): HA 4.500 4.500 4.687 -0.187
RESID 28 (V): CA 60.900 60.900 59.059 1.841
RESID 28 (V): CB 36.175 36.175 35.173 1.002
RESID 29 (T): N 124.304 124.304 115.185 9.119
RESID 29 (T): HA 5.212 5.212 4.579 0.633
RESID 29 (T): CA 62.051 62.051 62.011 0.040
RESID 29 (T): CB 70.541 70.541 72.393 -1.852
RESID 30 (C): N 123.969 123.969 121.162 2.807
RESID 30 (C): HA 5.581 5.581 5.316 0.265
RESID 30 (C): CA 56.066 56.066 57.262 -1.196
RESID 30 (C): CB 31.010 31.010 28.729 2.281
RESID 31 (Y): N 125.131 125.131 125.128 0.003
RESID 31 (Y): HA 5.165 5.165 4.731 0.434
RESID 31 (Y): CA 57.270 57.270 59.656 -2.386
RESID 31 (Y): CB 43.631 43.631 39.663 3.968
RESID 32 (T): N 118.682 118.682 117.091 1.591
RESID 32 (T): HA 5.122 5.122 4.947 0.175
RESID 32 (T): CA 61.828 61.828 61.944 -0.117
RESID 32 (T): CB 70.848 70.848 70.888 -0.040
RESID 33 (F): N 123.161 123.161 125.192 -2.031
RESID 33 (F): HA 4.844 4.844 4.769 0.075
RESID 33 (F): CA 57.983 57.983 57.843 0.141
RESID 33 (F): CB 40.905 40.905 40.722 0.183
RESID 34 (N): N 119.699 119.699 117.202 2.497
RESID 34 (N): HA 5.355 5.355 5.101 0.254
RESID 34 (N): CA 52.483 52.483 51.591 0.892
RESID 34 (N): CB 41.443 41.443 41.657 -0.214
RESID 35 (A): N 128.044 128.044 121.030 7.014
RESID 35 (A): HA 4.167 4.167 4.253 -0.086
RESID 35 (A): CA 54.814 54.814 54.640 0.174
RESID 35 (A): CB 18.405 18.405 19.208 -0.803
RESID 36 (D): N 116.944 116.944 112.208 4.736
RESID 36 (D): HA 4.437 4.437 4.634 -0.197
RESID 36 (D): CA 53.395 53.395 53.860 -0.465
RESID 36 (D): CB 39.512 39.512 41.024 -1.512
RESID 37 (K): N 108.202 108.202 121.158 -12.956
RESID 37 (K): HA 3.264 3.264 4.547 -1.283
RESID 37 (K): CA 59.074 59.074 57.308 1.766
RESID 37 (K): CB 27.597 27.597 34.462 -6.865
RESID 38 (T): N 107.877 107.877 109.949 -2.072
RESID 38 (T): HA 5.403 5.403 4.767 0.636
RESID 38 (T): CA 61.011 61.011 60.132 0.879
RESID 38 (T): CB 72.829 72.829 70.153 2.676
RESID 39 (Y): N 117.837 117.837 116.283 1.554
RESID 39 (Y): HA 5.714 5.714 5.313 0.401
RESID 39 (Y): CA 55.742 55.742 55.318 0.424
RESID 39 (Y): CB 43.579 43.579 40.798 2.781
RESID 40 (E): N 118.677 118.677 117.938 0.739
RESID 40 (E): HA 5.253 5.253 5.138 0.115
RESID 40 (E): CA 54.059 54.059 54.396 -0.337
RESID 40 (E): CB 34.955 34.955 34.408 0.547
RESID 41 (V): N 121.838 121.838 119.065 2.773
RESID 41 (V): HA 5.159 5.159 4.064 1.095
RESID 41 (V): CA 59.540 59.540 60.211 -0.671
RESID 41 (V): CB 35.324 35.324 35.039 0.285
RESID 42 (Y): N 126.740 126.740 119.211 7.529
RESID 42 (Y): HA 4.815 4.815 4.931 -0.116
RESID 42 (Y): CA 56.841 56.841 56.769 0.072
RESID 42 (Y): CB 42.293 42.293 40.299 1.994
RESID 43 (T): N 122.111 122.111 115.461 6.650
RESID 43 (T): HA 5.126 5.126 5.033 0.093
RESID 43 (T): CA 60.915 60.915 60.349 0.566
RESID 43 (T): CB 70.667 70.667 72.086 -1.419
RESID 44 (G): N 112.123 112.123 113.955 -1.832
RESID 44 (G): CA 45.038 45.038 45.667 -0.629
RESID 45 (S): N 118.181 118.181 115.256 2.925
RESID 45 (S): HA 4.736 4.736 4.324 0.412
RESID 45 (S): CA 55.721 55.721 58.948 -3.227
RESID 45 (S): CB 64.234 64.234 62.528 1.706
RESID 46 (P): HA 4.278 4.278 4.453 -0.175
RESID 46 (P): CA 64.903 64.903 64.602 0.301
RESID 46 (P): CB 32.100 32.100 32.130 -0.030
RESID 47 (L): N 115.053 115.053 116.921 -1.868
RESID 47 (L): HA 4.276 4.276 4.508 -0.232
RESID 47 (L): CA 54.820 54.820 54.368 0.452
RESID 47 (L): CB 42.497 42.497 42.388 0.109
RESID 48 (S): N 114.930 114.930 115.887 -0.957
RESID 48 (S): HA 4.418 4.418 4.324 0.094
RESID 48 (S): CA 57.896 57.896 58.494 -0.598
RESID 48 (S): CB 64.328 64.328 63.282 1.046
RESID 49 (N): N 121.801 121.801 120.010 1.791
RESID 49 (N): HA 4.683 4.683 3.657 1.026
RESID 49 (N): CA 53.247 53.247 54.493 -1.246
RESID 49 (N): CB 39.147 39.147 38.173 0.974
RESID 50 (G): N 108.685 108.685 105.651 3.034
RESID 50 (G): CA 45.049 45.049 46.121 -1.072
RESID 51 (V): N 121.162 121.162 121.297 -0.135
RESID 51 (V): HA 4.394 4.394 4.399 -0.005
RESID 51 (V): CA 59.658 59.658 59.649 0.009
RESID 51 (V): CB 33.484 33.484 32.942 0.542
RESID 52 (P): HA 4.661 4.661 4.522 0.139
RESID 52 (P): CA 62.893 62.893 62.416 0.477
RESID 52 (P): CB 32.896 32.896 32.823 0.073
RESID 53 (F): N 123.537 123.537 120.487 3.050
RESID 53 (F): HA 4.578 4.578 4.721 -0.143
RESID 53 (F): CA 57.762 57.762 56.913 0.849
RESID 53 (F): CB 40.652 40.652 42.957 -2.305
RESID 54 (R): N 124.570 124.570 125.435 -0.865
RESID 54 (R): HA 4.894 4.894 4.510 0.384
RESID 54 (R): CA 54.601 54.601 54.086 0.515
RESID 54 (R): CB 33.401 33.401 32.902 0.499
RESID 55 (G): N 107.998 107.998 109.315 -1.317
RESID 55 (G): CA 45.542 45.542 44.967 0.575
RESID 56 (T): N 114.021 114.021 113.728 0.293
RESID 56 (T): HA 5.777 5.777 4.986 0.791
RESID 56 (T): CA 60.409 60.409 60.320 0.089
RESID 56 (T): CB 72.641 72.641 71.946 0.695
RESID 57 (Y): N 115.684 115.684 121.183 -5.499
RESID 57 (Y): HA 6.256 6.256 5.665 0.591
RESID 57 (Y): CA 55.645 55.645 56.311 -0.666
RESID 57 (Y): CB 43.352 43.352 41.230 2.122
RESID 58 (I): N 118.048 118.048 120.726 -2.678
RESID 58 (I): HA 4.355 4.355 4.323 0.032
RESID 58 (I): CA 60.009 60.009 59.682 0.327
RESID 58 (I): CB 42.925 42.925 42.451 0.474
RESID 59 (I): N 124.887 124.887 124.048 0.839
RESID 59 (I): HA 5.004 5.004 4.992 0.012
RESID 59 (I): CA 58.275 58.275 59.508 -1.233
RESID 59 (I): CB 40.709 40.709 41.939 -1.230
RESID 60 (S): N 122.768 122.768 120.435 2.333
RESID 60 (S): HA 4.835 4.835 4.622 0.213
RESID 60 (S): CA 55.735 55.735 58.146 -2.411
RESID 60 (S): CB 63.250 63.250 63.966 -0.716
RESID 61 (L): N 129.303 129.303 124.014 5.289
RESID 61 (L): HA 3.846 3.846 4.273 -0.427
RESID 61 (L): CA 58.659 58.659 57.536 1.123
RESID 61 (L): CB 41.962 41.962 42.090 -0.128
RESID 62 (D): N 118.454 118.454 117.660 0.794
RESID 62 (D): HA 4.303 4.303 4.487 -0.184
RESID 62 (D): CA 57.114 57.114 55.580 1.534
RESID 62 (D): CB 40.178 40.178 40.758 -0.580
RESID 63 (E): N 115.083 115.083 119.438 -4.355
RESID 63 (E): HA 4.231 4.231 4.296 -0.065
RESID 63 (E): CA 55.915 55.915 55.920 -0.005
RESID 63 (E): CB 31.398 31.398 30.613 0.784
RESID 64 (K): N 117.578 117.578 122.722 -5.144
RESID 65 (L): N 119.527 119.527 123.854 -4.327
RESID 65 (L): HA 5.150 5.150 4.860 0.290
RESID 65 (L): CA 53.355 53.355 53.621 -0.266
RESID 65 (L): CB 47.627 47.627 46.136 1.491
RESID 66 (I): N 123.527 123.527 125.411 -1.884
RESID 66 (I): HA 5.003 5.003 5.078 -0.075
RESID 66 (I): CA 58.348 58.348 58.794 -0.446
RESID 66 (I): CB 42.093 42.093 41.737 0.356
RESID 67 (K): N 125.168 125.168 126.240 -1.072
RESID 67 (K): HA 4.407 4.407 5.104 -0.697
RESID 67 (K): CA 55.282 55.282 54.328 0.954
RESID 67 (K): CB 36.248 36.248 36.483 -0.234
RESID 68 (L): N 123.218 123.218 121.735 1.483
RESID 68 (L): HA 4.798 4.798 5.077 -0.279
RESID 68 (L): CA 54.830 54.830 53.472 1.358
RESID 68 (L): CB 40.826 40.826 43.414 -2.588
RESID 69 (Y): N 119.751 119.751 122.504 -2.753
RESID 69 (Y): HA 5.424 5.424 5.138 0.286
RESID 69 (Y): CA 57.166 57.166 56.970 0.196
RESID 69 (Y): CB 42.319 42.319 41.216 1.103
RESID 70 (D): N 120.335 120.335 121.713 -1.378
RESID 70 (D): HA 5.042 5.042 5.272 -0.230
RESID 70 (D): CA 52.428 52.428 53.472 -1.044
RESID 70 (D): CB 42.210 42.210 42.070 0.140
RESID 71 (K): N 117.975 117.975 120.721 -2.746
RESID 71 (K): HA 4.205 4.205 3.992 0.213
RESID 71 (K): CA 58.189 58.189 58.716 -0.527
RESID 71 (K): CB 32.224 32.224 32.034 0.190
RESID 72 (E): N 119.779 119.779 116.954 2.825
RESID 72 (E): HA 4.276 4.276 4.208 0.068
RESID 72 (E): CA 55.823 55.823 57.055 -1.232
RESID 72 (E): CB 29.639 29.639 29.435 0.204
RESID 73 (E): N 112.572 112.572 116.316 -3.744
RESID 73 (E): HA 3.606 3.606 4.227 -0.621
RESID 73 (E): CA 58.091 58.091 57.334 0.757
RESID 73 (E): CB 26.900 26.900 28.784 -1.883
RESID 74 (H): N 118.561 118.561 113.725 4.836
RESID 74 (H): HA 4.872 4.872 4.657 0.215
RESID 74 (H): CA 54.491 54.491 54.341 0.150
RESID 74 (H): CB 28.650 28.650 30.431 -1.781
RESID 75 (C): N 126.459 126.459 122.206 4.253
RESID 75 (C): HA 4.050 4.050 3.206 0.844
RESID 75 (C): CA 58.539 58.539 59.051 -0.512
RESID 75 (C): CB 26.305 26.305 28.360 -2.055
RESID 76 (T): N 123.868 123.868 121.715 2.153
RESID 76 (T): HA 4.115 4.115 4.553 -0.438
RESID 76 (T): CA 62.701 62.701 62.599 0.102
RESID 76 (T): CB 68.451 68.451 70.557 -2.106
RESID 77 (E): N 120.185 120.185 119.704 0.481
RESID 77 (E): HA 4.175 4.175 4.389 -0.214
RESID 77 (E): CA 54.697 54.697 55.428 -0.731
RESID 77 (E): CB 34.100 34.100 31.919 2.181
RESID 78 (Q): N 118.401 118.401 118.166 0.235
RESID 78 (Q): HA 4.697 4.697 4.991 -0.294
RESID 78 (Q): CA 53.933 53.933 55.236 -1.303
RESID 78 (Q): CB 31.842 31.842 30.980 0.862
RESID 79 (Y): N 116.069 116.069 121.028 -4.959
RESID 79 (Y): HA 4.850 4.850 4.853 -0.003
RESID 79 (Y): CA 55.999 55.999 56.072 -0.073
RESID 79 (Y): CB 41.813 41.813 41.069 0.744
RESID 80 (H): N 119.747 119.747 121.244 -1.497
RESID 80 (H): HA 5.173 5.173 4.534 0.639
RESID 80 (H): CA 55.121 55.121 56.132 -1.010
RESID 80 (H): CB 29.720 29.720 29.753 -0.033
RESID 81 (I): N 126.268 126.268 127.527 -1.259
RESID 81 (I): HA 4.220 4.220 3.554 0.666
RESID 81 (I): CA 61.739 61.739 61.633 0.106
RESID 81 (I): CB 38.354 38.354 35.587 2.767
RESID 82 (L): N 127.552 127.552 126.089 1.463
RESID 82 (L): HA 4.094 4.094 4.112 -0.018
RESID 82 (L): CA 55.392 55.392 57.017 -1.625
RESID 82 (L): CB 43.115 43.115 42.188 0.927
RESID 83 (K): N 115.809 115.809 114.861 0.948
RESID 83 (K): HA 4.200 4.200 4.511 -0.311
RESID 83 (K): CA 55.693 55.693 55.475 0.218
RESID 83 (K): CB 36.922 36.922 36.055 0.867
RESID 84 (L): N 129.953 129.953 125.577 4.376
RESID 84 (L): HA 4.834 4.834 5.278 -0.444
RESID 84 (L): CA 53.614 53.614 54.214 -0.600
RESID 84 (L): CB 43.767 43.767 45.111 -1.344
RESID 85 (T): N 119.648 119.648 116.515 3.133
RESID 85 (T): HA 4.897 4.897 4.999 -0.102
RESID 85 (T): CA 58.717 58.717 59.460 -0.743
RESID 85 (T): CB 72.356 72.356 71.942 0.414
RESID 86 (S): N 108.790 108.790 115.446 -6.656
RESID 86 (S): HA 4.165 4.165 4.233 -0.068
RESID 86 (S): CA 60.370 60.370 60.839 -0.469
RESID 86 (S): CB 63.258 63.258 63.168 0.090
RESID 87 (K): N 116.161 116.161 114.064 2.097
RESID 87 (K): HA 4.514 4.514 4.484 0.030
RESID 87 (K): CA 56.479 56.479 56.149 0.330
RESID 87 (K): CB 36.364 36.364 34.566 1.798
RESID 88 (E): N 119.485 119.485 122.271 -2.786
RESID 88 (E): HA 5.463 5.463 4.618 0.845
RESID 88 (E): CA 55.595 55.595 56.103 -0.508
RESID 88 (E): CB 35.601 35.601 32.666 2.934
RESID 89 (M): N 122.595 122.595 126.631 -4.036
RESID 89 (M): HA 4.940 4.940 4.974 -0.034
RESID 89 (M): CA 53.785 53.785 54.382 -0.597
RESID 89 (M): CB 36.210 36.210 35.431 0.779
RESID 90 (K): N 124.449 124.449 127.979 -3.530
RESID 90 (K): HA 4.795 4.795 4.579 0.216
RESID 90 (K): CA 55.353 55.353 56.109 -0.756
RESID 90 (K): CB 36.763 36.763 32.538 4.226
RESID 91 (W): N 125.457 125.457 126.702 -1.245
RESID 91 (W): HA 5.514 5.514 4.964 0.550
RESID 91 (W): CA 52.510 52.510 56.044 -3.534
RESID 91 (W): CB 34.752 34.752 30.558 4.194
RESID 92 (E): N 123.111 123.111 125.785 -2.674
RESID 92 (E): HA 4.875 4.875 4.620 0.255
RESID 92 (E): C 176.109 176.109 176.168 -0.059
RESID 92 (E): CA 53.610 53.610 54.255 -0.645
RESID 92 (E): CB 33.384 33.384 32.772 0.612
RESID 93 (N): N 126.757 126.757 122.941 3.816
RESID 93 (N): HA 4.403 4.403 4.307 0.096
RESID 93 (N): CA 54.992 54.992 56.748 -1.756
RESID 93 (N): CB 37.603 37.603 38.356 -0.753
RESID 94 (A): N 130.509 130.509 118.745 11.764
RESID 94 (A): HA 4.205 4.205 3.758 0.447
RESID 94 (A): CA 52.062 52.062 53.798 -1.736
RESID 94 (A): CB 19.010 19.010 17.368 1.642
RESID 95 (S): N 114.601 114.601 115.398 -0.797
RESID 95 (S): HA 4.545 4.545 4.906 -0.361
RESID 95 (S): CA 54.544 54.544 54.646 -0.102
RESID 95 (S): CB 63.081 63.081 63.667 -0.586
RESID 96 (P): HA 4.304 4.304 4.548 -0.244
RESID 96 (P): CA 64.589 64.589 64.147 0.442
RESID 96 (P): CB 32.258 32.258 31.799 0.459
RESID 97 (K): N 118.117 118.117 117.387 0.730
RESID 97 (K): HA 4.148 4.148 4.384 -0.236
RESID 97 (K): CA 57.447 57.447 56.620 0.827
RESID 97 (K): CB 31.991 31.991 32.801 -0.810
RESID 98 (D): N 119.820 119.820 118.822 0.998
RESID 98 (D): HA 4.325 4.325 4.523 -0.198
RESID 98 (D): CA 54.598 54.598 55.275 -0.677
RESID 98 (D): CB 40.782 40.782 41.547 -0.765
RESID 99 (G): N 107.593 107.593 107.530 0.063
RESID 99 (G): CA 45.636 45.636 44.669 0.967
RESID 100 (N): N 119.859 119.859 118.707 1.152
RESID 100 (N): HA 4.720 4.720 4.893 -0.173
RESID 100 (N): C 175.832 175.832 174.212 1.620
RESID 100 (N): CA 53.853 53.853 52.538 1.315
RESID 100 (N): CB 38.772 38.772 40.499 -1.727
RESID 101 (S): N 117.380 117.380 111.961 5.419
RESID 101 (S): HA 4.533 4.533 4.672 -0.139
RESID 101 (S): C 175.075 175.075 172.670 2.405
RESID 101 (S): CA 57.658 57.658 57.653 0.005
RESID 101 (S): CB 64.927 64.927 66.494 -1.567
RESID 102 (D): N 123.193 123.193 118.161 5.032
RESID 102 (D): HA 4.606 4.606 5.443 -0.837
RESID 102 (D): C 177.297 177.297 175.402 1.895
RESID 102 (D): CA 55.558 55.558 53.302 2.256
RESID 102 (D): CB 40.668 40.668 41.965 -1.297
RESID 103 (K): N 117.188 117.188 121.226 -4.038
RESID 103 (K): HA 5.397 5.397 4.973 0.424
RESID 103 (K): CA 55.561 55.561 54.455 1.106
RESID 103 (K): CB 39.951 39.951 35.526 4.425
RESID 104 (R): N 122.088 122.088 119.161 2.927
RESID 104 (R): HA 4.808 4.808 5.007 -0.199
RESID 104 (R): C 174.517 174.517 175.881 -1.364
RESID 104 (R): CA 55.684 55.684 54.689 0.995
RESID 104 (R): CB 33.949 33.949 30.518 3.430
RESID 105 (L): N 126.226 126.226 126.384 -0.158
RESID 105 (L): HA 5.489 5.489 4.386 1.103
RESID 105 (L): CA 55.142 55.142 55.448 -0.306
RESID 105 (L): CB 45.852 45.852 41.747 4.105
RESID 106 (E): N 120.408 120.408 123.197 -2.789
RESID 106 (E): HA 5.345 5.345 5.285 0.060
RESID 106 (E): CA 54.248 54.248 55.397 -1.149
RESID 106 (E): CB 34.552 34.552 31.788 2.764
RESID 107 (K): N 127.864 127.864 121.062 6.802
RESID 107 (K): HA 3.474 3.474 3.378 0.096
RESID 107 (K): CA 56.904 56.904 56.819 0.085
RESID 107 (K): CB 32.373 32.373 32.688 -0.314
RESID 108 (Y): N 127.870 127.870 125.669 2.201
RESID 108 (Y): HA 4.441 4.441 4.260 0.181
RESID 108 (Y): CA 57.519 57.519 59.058 -1.539
RESID 108 (Y): CB 40.123 40.123 38.371 1.752
RESID 109 (N): N 123.534 123.534 127.547 -4.013
RESID 109 (N): HA 4.576 4.576 4.463 0.113
RESID 109 (N): CA 53.020 53.020 52.802 0.218
RESID 109 (N): CB 40.596 40.596 37.879 2.717
N HA C CA CB H
RESID 3 (E): -3.498 -0.335 ----- 0.750 -0.467 -----
RESID 4 (D): -1.823 -0.377 ----- 1.288 0.281 -----
RESID 5 (D): -0.021 0.252 ----- -1.941 0.622 -----
RESID 6 (K): 6.680 -0.332 ----- 2.076 -1.147 -----
RESID 7 (V): 0.073 -0.275 ----- -0.005 1.350 -----
RESID 8 (E): 0.852 -0.036 ----- -0.725 -3.321 -----
RESID 9 (I): -0.455 -0.155 ----- -2.230 -0.289 -----
RESID 10 (P): ----- -0.045 ----- 0.403 0.710 -----
RESID 11 (Q): -3.271 -0.050 -1.014 -1.197 0.190 -----
RESID 12 (L): -0.644 -0.516 ----- 0.128 1.332 -----
RESID 13 (V): -4.194 -0.205 ----- -0.123 1.101 -----
RESID 14 (G): 9.683 ----- ----- -0.452 ----- -----
RESID 15 (K): 1.373 0.470 ----- 0.126 0.489 -----
RESID 16 (W): 1.631 -0.187 ----- -0.829 2.340 -----
RESID 17 (I): -1.493 0.610 ----- -2.451 0.558 -----
RESID 18 (V): -1.241 -0.552 ----- 2.649 1.060 -----
RESID 19 (K): 6.890 -0.053 ----- -1.365 -0.168 -----
RESID 20 (E): -1.560 -0.234 ----- -0.012 2.063 -----
RESID 21 (P): ----- 0.195 ----- -0.003 2.166 -----
RESID 22 (V): 0.808 -0.187 ----- 1.881 -0.657 -----
RESID 23 (L): 1.946 -0.260 ----- 0.118 -0.507 -----
RESID 24 (Q): -1.771 -0.205 ----- -0.141 0.579 -----
RESID 25 (D): -0.797 -0.066 ----- -1.058 -0.229 -----
RESID 26 (D): -6.655 -0.298 ----- 1.356 -2.108 -----
RESID 27 (F): -4.756 -0.066 ----- -1.282 1.993 -----
RESID 28 (V): 1.996 -0.187 ----- 1.841 1.002 -----
RESID 29 (T): 9.119 0.633 ----- 0.040 -1.852 -----
RESID 30 (C): 2.807 0.265 ----- -1.196 2.281 -----
RESID 31 (Y): 0.003 0.434 ----- -2.386 3.968 -----
RESID 32 (T): 1.591 0.175 ----- -0.117 -0.040 -----
RESID 33 (F): -2.031 0.075 ----- 0.141 0.183 -----
RESID 34 (N): 2.497 0.254 ----- 0.892 -0.214 -----
RESID 35 (A): 7.014 -0.086 ----- 0.174 -0.803 -----
RESID 36 (D): 4.736 -0.197 ----- -0.465 -1.512 -----
RESID 37 (K): -12.956 -1.283 ----- 1.766 -6.865 -----
RESID 38 (T): -2.072 0.636 ----- 0.879 2.676 -----
RESID 39 (Y): 1.554 0.401 ----- 0.424 2.781 -----
RESID 40 (E): 0.739 0.115 ----- -0.337 0.547 -----
RESID 41 (V): 2.773 1.095 ----- -0.671 0.285 -----
RESID 42 (Y): 7.529 -0.116 ----- 0.072 1.994 -----
RESID 43 (T): 6.650 0.093 ----- 0.566 -1.419 -----
RESID 44 (G): -1.832 ----- ----- -0.629 ----- -----
RESID 45 (S): 2.925 0.412 ----- -3.227 1.706 -----
RESID 46 (P): ----- -0.175 ----- 0.301 -0.030 -----
RESID 47 (L): -1.868 -0.232 ----- 0.452 0.109 -----
RESID 48 (S): -0.957 0.094 ----- -0.598 1.046 -----
RESID 49 (N): 1.791 1.026 ----- -1.246 0.974 -----
RESID 50 (G): 3.034 ----- ----- -1.072 ----- -----
RESID 51 (V): -0.135 -0.005 ----- 0.009 0.542 -----
RESID 52 (P): ----- 0.139 ----- 0.477 0.073 -----
RESID 53 (F): 3.050 -0.143 ----- 0.849 -2.305 -----
RESID 54 (R): -0.865 0.384 ----- 0.515 0.499 -----
RESID 55 (G): -1.317 ----- ----- 0.575 ----- -----
RESID 56 (T): 0.293 0.791 ----- 0.089 0.695 -----
RESID 57 (Y): -5.499 0.591 ----- -0.666 2.122 -----
RESID 58 (I): -2.678 0.032 ----- 0.327 0.474 -----
RESID 59 (I): 0.839 0.012 ----- -1.233 -1.230 -----
RESID 60 (S): 2.333 0.213 ----- -2.411 -0.716 -----
RESID 61 (L): 5.289 -0.427 ----- 1.123 -0.128 -----
RESID 62 (D): 0.794 -0.184 ----- 1.534 -0.580 -----
RESID 63 (E): -4.355 -0.065 ----- -0.005 0.784 -----
RESID 64 (K): -5.144 ----- ----- ----- ----- -----
RESID 65 (L): -4.327 0.290 ----- -0.266 1.491 -----
RESID 66 (I): -1.884 -0.075 ----- -0.446 0.356 -----
RESID 67 (K): -1.072 -0.697 ----- 0.954 -0.234 -----
RESID 68 (L): 1.483 -0.279 ----- 1.358 -2.588 -----
RESID 69 (Y): -2.753 0.286 ----- 0.196 1.103 -----
RESID 70 (D): -1.378 -0.230 ----- -1.044 0.140 -----
RESID 71 (K): -2.746 0.213 ----- -0.527 0.190 -----
RESID 72 (E): 2.825 0.068 ----- -1.232 0.204 -----
RESID 73 (E): -3.744 -0.621 ----- 0.757 -1.883 -----
RESID 74 (H): 4.836 0.215 ----- 0.150 -1.781 -----
RESID 75 (C): 4.253 0.844 ----- -0.512 -2.055 -----
RESID 76 (T): 2.153 -0.438 ----- 0.102 -2.106 -----
RESID 77 (E): 0.481 -0.214 ----- -0.731 2.181 -----
RESID 78 (Q): 0.235 -0.294 ----- -1.303 0.862 -----
RESID 79 (Y): -4.959 -0.003 ----- -0.073 0.744 -----
RESID 80 (H): -1.497 0.639 ----- -1.010 -0.033 -----
RESID 81 (I): -1.259 0.666 ----- 0.106 2.767 -----
RESID 82 (L): 1.463 -0.018 ----- -1.625 0.927 -----
RESID 83 (K): 0.948 -0.311 ----- 0.218 0.867 -----
RESID 84 (L): 4.376 -0.444 ----- -0.600 -1.344 -----
RESID 85 (T): 3.133 -0.102 ----- -0.743 0.414 -----
RESID 86 (S): -6.656 -0.068 ----- -0.469 0.090 -----
RESID 87 (K): 2.097 0.030 ----- 0.330 1.798 -----
RESID 88 (E): -2.786 0.845 ----- -0.508 2.934 -----
RESID 89 (M): -4.036 -0.034 ----- -0.597 0.779 -----
RESID 90 (K): -3.530 0.216 ----- -0.756 4.226 -----
RESID 91 (W): -1.245 0.550 ----- -3.534 4.194 -----
RESID 92 (E): -2.674 0.255 -0.059 -0.645 0.612 -----
RESID 93 (N): 3.816 0.096 ----- -1.756 -0.753 -----
RESID 94 (A): 11.764 0.447 ----- -1.736 1.642 -----
RESID 95 (S): -0.797 -0.361 ----- -0.102 -0.586 -----
RESID 96 (P): ----- -0.244 ----- 0.442 0.459 -----
RESID 97 (K): 0.730 -0.236 ----- 0.827 -0.810 -----
RESID 98 (D): 0.998 -0.198 ----- -0.677 -0.765 -----
RESID 99 (G): 0.063 ----- ----- 0.967 ----- -----
RESID 100 (N): 1.152 -0.173 1.620 1.315 -1.727 -----
RESID 101 (S): 5.419 -0.139 2.405 0.005 -1.567 -----
RESID 102 (D): 5.032 -0.837 1.895 2.256 -1.297 -----
RESID 103 (K): -4.038 0.424 ----- 1.106 4.425 -----
RESID 104 (R): 2.927 -0.199 -1.364 0.995 3.430 -----
RESID 105 (L): -0.158 1.103 ----- -0.306 4.105 -----
RESID 106 (E): -2.789 0.060 ----- -1.149 2.764 -----
RESID 107 (K): 6.802 0.096 ----- 0.085 -0.314 -----
RESID 108 (Y): 2.201 0.181 ----- -1.539 1.752 -----
RESID 109 (N): -4.013 0.113 ----- 0.218 2.717 -----
DATA CS_STAT_INFO N RMS: 3.854 ppm Count: 102 Average Difference: -0.355 +/- 3.856 ppm
DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 102 Average Difference: -0.031 +/- 0.403 ppm
DATA CS_STAT_INFO C RMS: 1.575 ppm Count: 6 Average Difference: -0.580 +/- 1.604 ppm
DATA CS_STAT_INFO CA RMS: 1.125 ppm Count: 107 Average Difference: 0.157 +/- 1.120 ppm
DATA CS_STAT_INFO CB RMS: 1.801 ppm Count: 102 Average Difference: -0.415 +/- 1.761 ppm
DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
############################################################################
For conformer 9:
Atom Original Corrected SPARTA Difference
RESID 2 (D): HA 4.520 4.520 4.569 -0.049
RESID 2 (D): CA 55.206 55.206 53.805 1.401
RESID 2 (D): CB 41.225 41.225 41.538 -0.313
RESID 3 (E): N 119.869 119.869 120.321 -0.452
RESID 3 (E): HA 4.199 4.199 4.434 -0.235
RESID 3 (E): CA 57.029 57.029 55.710 1.319
RESID 3 (E): CB 29.820 29.820 30.178 -0.358
RESID 4 (D): N 119.650 119.650 118.349 1.301
RESID 4 (D): HA 4.440 4.440 4.404 0.036
RESID 4 (D): CA 55.118 55.118 55.337 -0.219
RESID 4 (D): CB 41.245 41.245 40.349 0.896
RESID 5 (D): N 119.339 119.339 112.600 6.739
RESID 5 (D): HA 4.630 4.630 4.649 -0.019
RESID 5 (D): CA 53.761 53.761 53.914 -0.153
RESID 5 (D): CB 40.866 40.866 41.696 -0.830
RESID 6 (K): N 121.265 121.265 120.467 0.798
RESID 6 (K): HA 4.217 4.217 4.513 -0.296
RESID 6 (K): CA 56.109 56.109 55.342 0.767
RESID 6 (K): CB 33.916 33.916 33.971 -0.055
RESID 7 (V): N 122.743 122.743 121.953 0.790
RESID 7 (V): HA 4.051 4.051 4.204 -0.152
RESID 7 (V): CA 62.504 62.504 62.617 -0.113
RESID 7 (V): CB 33.738 33.738 32.620 1.118
RESID 8 (E): N 129.254 129.254 126.323 2.931
RESID 8 (E): HA 4.604 4.604 4.511 0.093
RESID 8 (E): CA 54.083 54.083 55.196 -1.113
RESID 8 (E): CB 30.047 30.047 32.590 -2.543
RESID 9 (I): N 123.662 123.662 123.621 0.041
RESID 9 (I): HA 3.819 3.819 4.078 -0.259
RESID 9 (I): CA 63.426 63.426 64.839 -1.413
RESID 9 (I): CB 34.840 34.840 36.437 -1.597
RESID 10 (P): HA 4.338 4.338 4.461 -0.123
RESID 10 (P): CA 65.786 65.786 64.248 1.538
RESID 10 (P): CB 31.859 31.859 31.363 0.496
RESID 11 (Q): N 112.602 112.602 117.848 -5.246
RESID 11 (Q): HA 4.222 4.222 4.191 0.031
RESID 11 (Q): C 176.461 176.461 178.035 -1.574
RESID 11 (Q): CA 55.805 55.805 58.621 -2.816
RESID 11 (Q): CB 27.861 27.861 28.224 -0.363
RESID 12 (L): N 119.555 119.555 121.765 -2.210
RESID 12 (L): HA 3.908 3.908 4.102 -0.194
RESID 12 (L): CA 58.115 58.115 57.959 0.157
RESID 12 (L): CB 43.303 43.303 41.879 1.424
RESID 13 (V): N 112.720 112.720 115.318 -2.598
RESID 13 (V): HA 3.752 3.752 4.063 -0.311
RESID 13 (V): CA 64.717 64.717 64.274 0.443
RESID 13 (V): CB 32.029 32.029 31.123 0.906
RESID 14 (G): N 116.042 116.042 106.456 9.586
RESID 14 (G): CA 43.751 43.751 43.909 -0.158
RESID 15 (K): N 120.788 120.788 118.733 2.055
RESID 15 (K): HA 5.185 5.185 5.052 0.133
RESID 15 (K): CA 55.797 55.797 54.980 0.817
RESID 15 (K): CB 35.159 35.159 35.873 -0.714
RESID 16 (W): N 123.983 123.983 120.501 3.482
RESID 16 (W): HA 4.915 4.915 4.917 -0.002
RESID 16 (W): CA 55.800 55.800 57.081 -1.280
RESID 16 (W): CB 34.179 34.179 31.826 2.353
RESID 17 (I): N 122.229 122.229 122.986 -0.757
RESID 17 (I): HA 4.892 4.892 4.397 0.495
RESID 17 (I): CA 58.782 58.782 61.170 -2.388
RESID 17 (I): CB 40.584 40.584 39.741 0.843
RESID 18 (V): N 126.326 126.326 125.231 1.095
RESID 18 (V): HA 3.841 3.841 3.991 -0.150
RESID 18 (V): CA 64.643 64.643 61.922 2.721
RESID 18 (V): CB 31.568 31.568 30.604 0.964
RESID 19 (K): N 129.061 129.061 120.130 8.931
RESID 19 (K): HA 4.456 4.456 4.174 0.282
RESID 19 (K): CA 54.524 54.524 56.945 -2.421
RESID 19 (K): CB 33.173 33.173 32.227 0.946
RESID 20 (E): N 118.305 118.305 117.993 0.312
RESID 20 (E): HA 4.390 4.390 4.652 -0.262
RESID 20 (E): CA 54.118 54.118 52.860 1.258
RESID 20 (E): CB 33.513 33.513 31.695 1.818
RESID 21 (P): HA 4.607 4.607 4.383 0.224
RESID 21 (P): CA 62.630 62.630 63.042 -0.412
RESID 21 (P): CB 34.790 34.790 32.355 2.435
RESID 22 (V): N 119.998 119.998 121.142 -1.144
RESID 22 (V): HA 4.017 4.017 4.008 0.009
RESID 22 (V): CA 62.374 62.374 61.366 1.008
RESID 22 (V): CB 32.937 32.937 33.185 -0.248
RESID 23 (L): N 128.343 128.343 125.497 2.846
RESID 23 (L): HA 4.447 4.447 4.549 -0.102
RESID 23 (L): CA 54.190 54.190 54.515 -0.325
RESID 23 (L): CB 42.828 42.828 42.520 0.307
RESID 24 (Q): N 117.971 117.971 119.412 -1.441
RESID 24 (Q): HA 4.260 4.260 4.345 -0.085
RESID 24 (Q): CA 55.598 55.598 56.551 -0.953
RESID 24 (Q): CB 30.104 30.104 29.364 0.740
RESID 25 (D): N 117.501 117.501 118.142 -0.641
RESID 25 (D): HA 4.206 4.206 4.254 -0.048
RESID 25 (D): CA 55.769 55.769 56.837 -1.068
RESID 25 (D): CB 39.962 39.962 40.189 -0.227
RESID 26 (D): N 112.782 112.782 119.225 -6.443
RESID 26 (D): HA 4.335 4.335 4.671 -0.336
RESID 26 (D): CA 55.159 55.159 53.521 1.638
RESID 26 (D): CB 39.737 39.737 41.669 -1.932
RESID 27 (F): N 118.623 118.623 122.290 -3.667
RESID 27 (F): HA 4.427 4.427 4.383 0.044
RESID 27 (F): CA 58.011 58.011 59.340 -1.329
RESID 27 (F): CB 40.533 40.533 38.250 2.283
RESID 28 (V): N 119.117 119.117 118.712 0.405
RESID 28 (V): HA 4.500 4.500 4.606 -0.106
RESID 28 (V): CA 60.900 60.900 60.120 0.780
RESID 28 (V): CB 36.175 36.175 35.179 0.996
RESID 29 (T): N 124.304 124.304 118.175 6.129
RESID 29 (T): HA 5.212 5.212 4.694 0.518
RESID 29 (T): CA 62.051 62.051 61.715 0.336
RESID 29 (T): CB 70.541 70.541 71.860 -1.319
RESID 30 (C): N 123.969 123.969 121.497 2.472
RESID 30 (C): HA 5.581 5.581 5.267 0.314
RESID 30 (C): CA 56.066 56.066 56.430 -0.364
RESID 30 (C): CB 31.010 31.010 28.586 2.424
RESID 31 (Y): N 125.131 125.131 126.823 -1.692
RESID 31 (Y): HA 5.165 5.165 4.682 0.483
RESID 31 (Y): CA 57.270 57.270 57.834 -0.564
RESID 31 (Y): CB 43.631 43.631 37.576 6.055
RESID 32 (T): N 118.682 118.682 118.814 -0.132
RESID 32 (T): HA 5.122 5.122 4.760 0.362
RESID 32 (T): CA 61.828 61.828 61.230 0.598
RESID 32 (T): CB 70.848 70.848 71.578 -0.730
RESID 33 (F): N 123.161 123.161 122.521 0.640
RESID 33 (F): HA 4.844 4.844 4.966 -0.122
RESID 33 (F): CA 57.983 57.983 56.683 1.300
RESID 33 (F): CB 40.905 40.905 41.600 -0.695
RESID 34 (N): N 119.699 119.699 121.596 -1.897
RESID 34 (N): HA 5.355 5.355 4.938 0.417
RESID 34 (N): CA 52.483 52.483 53.318 -0.835
RESID 34 (N): CB 41.443 41.443 40.754 0.689
RESID 35 (A): N 128.044 128.044 122.865 5.179
RESID 35 (A): HA 4.167 4.167 4.124 0.043
RESID 35 (A): CA 54.814 54.814 55.178 -0.364
RESID 35 (A): CB 18.405 18.405 19.065 -0.660
RESID 36 (D): N 116.944 116.944 111.916 5.028
RESID 36 (D): HA 4.437 4.437 4.650 -0.213
RESID 36 (D): CA 53.395 53.395 54.458 -1.062
RESID 36 (D): CB 39.512 39.512 40.505 -0.994
RESID 37 (K): N 108.202 108.202 118.421 -10.219
RESID 37 (K): HA 3.264 3.264 4.233 -0.969
RESID 37 (K): CA 59.074 59.074 57.761 1.313
RESID 37 (K): CB 27.597 27.597 32.456 -4.859
RESID 38 (T): N 107.877 107.877 111.576 -3.699
RESID 38 (T): HA 5.403 5.403 4.687 0.716
RESID 38 (T): CA 61.011 61.011 61.654 -0.643
RESID 38 (T): CB 72.829 72.829 69.831 2.998
RESID 39 (Y): N 117.837 117.837 118.575 -0.738
RESID 39 (Y): HA 5.714 5.714 5.367 0.347
RESID 39 (Y): CA 55.742 55.742 55.258 0.484
RESID 39 (Y): CB 43.579 43.579 41.221 2.358
RESID 40 (E): N 118.677 118.677 118.696 -0.019
RESID 40 (E): HA 5.253 5.253 5.367 -0.114
RESID 40 (E): CA 54.059 54.059 54.638 -0.579
RESID 40 (E): CB 34.955 34.955 34.307 0.648
RESID 41 (V): N 121.838 121.838 120.579 1.259
RESID 41 (V): HA 5.159 5.159 4.612 0.547
RESID 41 (V): CA 59.540 59.540 60.143 -0.603
RESID 41 (V): CB 35.324 35.324 36.039 -0.715
RESID 42 (Y): N 126.740 126.740 121.522 5.218
RESID 42 (Y): HA 4.815 4.815 5.101 -0.286
RESID 42 (Y): CA 56.841 56.841 56.674 0.167
RESID 42 (Y): CB 42.293 42.293 40.299 1.994
RESID 43 (T): N 122.111 122.111 116.945 5.166
RESID 43 (T): HA 5.126 5.126 4.894 0.232
RESID 43 (T): CA 60.915 60.915 60.994 -0.079
RESID 43 (T): CB 70.667 70.667 71.199 -0.532
RESID 44 (G): N 112.123 112.123 115.056 -2.933
RESID 44 (G): CA 45.038 45.038 45.719 -0.681
RESID 45 (S): N 118.181 118.181 119.780 -1.599
RESID 45 (S): HA 4.736 4.736 4.887 -0.151
RESID 45 (S): CA 55.721 55.721 55.634 0.087
RESID 45 (S): CB 64.234 64.234 65.480 -1.246
RESID 46 (P): HA 4.278 4.278 4.619 -0.341
RESID 46 (P): CA 64.903 64.903 64.287 0.616
RESID 46 (P): CB 32.100 32.100 32.282 -0.182
RESID 47 (L): N 115.053 115.053 116.576 -1.523
RESID 47 (L): HA 4.276 4.276 4.612 -0.336
RESID 47 (L): CA 54.820 54.820 55.250 -0.430
RESID 47 (L): CB 42.497 42.497 43.490 -0.993
RESID 48 (S): N 114.930 114.930 114.335 0.595
RESID 48 (S): HA 4.418 4.418 4.604 -0.186
RESID 48 (S): CA 57.896 57.896 58.027 -0.131
RESID 48 (S): CB 64.328 64.328 64.578 -0.250
RESID 49 (N): N 121.801 121.801 121.521 0.280
RESID 49 (N): HA 4.683 4.683 4.093 0.590
RESID 49 (N): CA 53.247 53.247 53.691 -0.444
RESID 49 (N): CB 39.147 39.147 38.189 0.958
RESID 50 (G): N 108.685 108.685 108.931 -0.246
RESID 50 (G): CA 45.049 45.049 45.948 -0.899
RESID 51 (V): N 121.162 121.162 121.850 -0.688
RESID 51 (V): HA 4.394 4.394 4.468 -0.074
RESID 51 (V): CA 59.658 59.658 59.686 -0.028
RESID 51 (V): CB 33.484 33.484 32.419 1.065
RESID 52 (P): HA 4.661 4.661 4.533 0.128
RESID 52 (P): CA 62.893 62.893 62.377 0.516
RESID 52 (P): CB 32.896 32.896 32.592 0.304
RESID 53 (F): N 123.537 123.537 120.988 2.549
RESID 53 (F): HA 4.578 4.578 4.823 -0.245
RESID 53 (F): CA 57.762 57.762 56.222 1.540
RESID 53 (F): CB 40.652 40.652 43.086 -2.434
RESID 54 (R): N 124.570 124.570 121.458 3.112
RESID 54 (R): HA 4.894 4.894 5.276 -0.382
RESID 54 (R): CA 54.601 54.601 53.579 1.022
RESID 54 (R): CB 33.401 33.401 33.915 -0.514
RESID 55 (G): N 107.998 107.998 106.477 1.521
RESID 55 (G): CA 45.542 45.542 45.527 0.015
RESID 56 (T): N 114.021 114.021 115.592 -1.571
RESID 56 (T): HA 5.777 5.777 5.028 0.749
RESID 56 (T): CA 60.409 60.409 60.856 -0.447
RESID 56 (T): CB 72.641 72.641 71.605 1.036
RESID 57 (Y): N 115.684 115.684 122.773 -7.089
RESID 57 (Y): HA 6.256 6.256 5.037 1.219
RESID 57 (Y): CA 55.645 55.645 56.188 -0.543
RESID 57 (Y): CB 43.352 43.352 40.072 3.280
RESID 58 (I): N 118.048 118.048 125.274 -7.226
RESID 58 (I): HA 4.355 4.355 4.420 -0.065
RESID 58 (I): CA 60.009 60.009 60.215 -0.206
RESID 58 (I): CB 42.925 42.925 40.221 2.704
RESID 59 (I): N 124.887 124.887 125.834 -0.947
RESID 59 (I): HA 5.004 5.004 4.290 0.714
RESID 59 (I): CA 58.275 58.275 60.199 -1.924
RESID 59 (I): CB 40.709 40.709 37.258 3.451
RESID 60 (S): N 122.768 122.768 118.385 4.383
RESID 60 (S): HA 4.835 4.835 4.502 0.333
RESID 60 (S): CA 55.735 55.735 58.073 -2.338
RESID 60 (S): CB 63.250 63.250 64.374 -1.124
RESID 61 (L): N 129.303 129.303 120.893 8.410
RESID 61 (L): HA 3.846 3.846 4.105 -0.259
RESID 61 (L): CA 58.659 58.659 57.769 0.890
RESID 61 (L): CB 41.962 41.962 40.687 1.275
RESID 62 (D): N 118.454 118.454 115.652 2.802
RESID 62 (D): HA 4.303 4.303 4.711 -0.408
RESID 62 (D): CA 57.114 57.114 54.756 2.358
RESID 62 (D): CB 40.178 40.178 41.174 -0.996
RESID 63 (E): N 115.083 115.083 119.077 -3.994
RESID 63 (E): HA 4.231 4.231 4.404 -0.173
RESID 63 (E): CA 55.915 55.915 56.579 -0.664
RESID 63 (E): CB 31.398 31.398 29.890 1.508
RESID 64 (K): N 117.578 117.578 119.165 -1.587
RESID 65 (L): N 119.527 119.527 113.496 6.031
RESID 65 (L): HA 5.150 5.150 4.568 0.582
RESID 65 (L): CA 53.355 53.355 53.424 -0.069
RESID 65 (L): CB 47.627 47.627 45.837 1.790
RESID 66 (I): N 123.527 123.527 119.259 4.268
RESID 66 (I): HA 5.003 5.003 4.953 0.050
RESID 66 (I): CA 58.348 58.348 59.546 -1.198
RESID 66 (I): CB 42.093 42.093 41.196 0.897
RESID 67 (K): N 125.168 125.168 128.354 -3.186
RESID 67 (K): HA 4.407 4.407 4.955 -0.548
RESID 67 (K): CA 55.282 55.282 54.276 1.006
RESID 67 (K): CB 36.248 36.248 34.861 1.387
RESID 68 (L): N 123.218 123.218 124.928 -1.710
RESID 68 (L): HA 4.798 4.798 4.612 0.185
RESID 68 (L): CA 54.830 54.830 54.952 -0.122
RESID 68 (L): CB 40.826 40.826 42.751 -1.925
RESID 69 (Y): N 119.751 119.751 122.212 -2.461
RESID 69 (Y): HA 5.424 5.424 5.424 0.000
RESID 69 (Y): CA 57.166 57.166 56.474 0.692
RESID 69 (Y): CB 42.319 42.319 41.361 0.958
RESID 70 (D): N 120.335 120.335 119.533 0.802
RESID 70 (D): HA 5.042 5.042 5.175 -0.133
RESID 70 (D): CA 52.428 52.428 51.869 0.559
RESID 70 (D): CB 42.210 42.210 42.303 -0.093
RESID 71 (K): N 117.975 117.975 118.011 -0.036
RESID 71 (K): HA 4.205 4.205 4.178 0.027
RESID 71 (K): CA 58.189 58.189 58.516 -0.327
RESID 71 (K): CB 32.224 32.224 31.911 0.313
RESID 72 (E): N 119.779 119.779 118.433 1.346
RESID 72 (E): HA 4.276 4.276 4.440 -0.164
RESID 72 (E): CA 55.823 55.823 56.173 -0.350
RESID 72 (E): CB 29.639 29.639 29.965 -0.326
RESID 73 (E): N 112.572 112.572 116.173 -3.601
RESID 73 (E): HA 3.606 3.606 4.220 -0.614
RESID 73 (E): CA 58.091 58.091 57.581 0.510
RESID 73 (E): CB 26.900 26.900 27.274 -0.374
RESID 74 (H): N 118.561 118.561 113.601 4.960
RESID 74 (H): HA 4.872 4.872 4.846 0.026
RESID 74 (H): CA 54.491 54.491 53.531 0.960
RESID 74 (H): CB 28.650 28.650 31.284 -2.634
RESID 75 (C): N 126.459 126.459 119.023 7.436
RESID 75 (C): HA 4.050 4.050 4.266 -0.216
RESID 75 (C): CA 58.539 58.539 58.041 0.498
RESID 75 (C): CB 26.305 26.305 27.874 -1.569
RESID 76 (T): N 123.868 123.868 119.636 4.232
RESID 76 (T): HA 4.115 4.115 4.449 -0.334
RESID 76 (T): CA 62.701 62.701 62.288 0.413
RESID 76 (T): CB 68.451 68.451 69.337 -0.886
RESID 77 (E): N 120.185 120.185 119.028 1.157
RESID 77 (E): HA 4.175 4.175 4.503 -0.328
RESID 77 (E): CA 54.697 54.697 54.828 -0.131
RESID 77 (E): CB 34.100 34.100 33.541 0.559
RESID 78 (Q): N 118.401 118.401 118.500 -0.099
RESID 78 (Q): HA 4.697 4.697 5.026 -0.329
RESID 78 (Q): CA 53.933 53.933 54.455 -0.522
RESID 78 (Q): CB 31.842 31.842 32.545 -0.703
RESID 79 (Y): N 116.069 116.069 118.060 -1.991
RESID 79 (Y): HA 4.850 4.850 5.044 -0.194
RESID 79 (Y): CA 55.999 55.999 56.508 -0.509
RESID 79 (Y): CB 41.813 41.813 42.232 -0.419
RESID 80 (H): N 119.747 119.747 121.960 -2.213
RESID 80 (H): HA 5.173 5.173 4.704 0.469
RESID 80 (H): CA 55.121 55.121 55.086 0.035
RESID 80 (H): CB 29.720 29.720 30.720 -1.000
RESID 81 (I): N 126.268 126.268 127.826 -1.558
RESID 81 (I): HA 4.220 4.220 3.648 0.572
RESID 81 (I): CA 61.739 61.739 63.117 -1.378
RESID 81 (I): CB 38.354 38.354 37.166 1.188
RESID 82 (L): N 127.552 127.552 128.957 -1.405
RESID 82 (L): HA 4.094 4.094 4.374 -0.280
RESID 82 (L): CA 55.392 55.392 56.273 -0.881
RESID 82 (L): CB 43.115 43.115 42.879 0.236
RESID 83 (K): N 115.809 115.809 115.829 -0.020
RESID 83 (K): HA 4.200 4.200 4.590 -0.390
RESID 83 (K): CA 55.693 55.693 55.143 0.550
RESID 83 (K): CB 36.922 36.922 36.367 0.555
RESID 84 (L): N 129.953 129.953 122.915 7.038
RESID 84 (L): HA 4.834 4.834 5.247 -0.413
RESID 84 (L): CA 53.614 53.614 53.086 0.528
RESID 84 (L): CB 43.767 43.767 45.125 -1.358
RESID 85 (T): N 119.648 119.648 114.503 5.145
RESID 85 (T): HA 4.897 4.897 4.987 -0.090
RESID 85 (T): CA 58.717 58.717 59.849 -1.132
RESID 85 (T): CB 72.356 72.356 71.225 1.131
RESID 86 (S): N 108.790 108.790 114.173 -5.383
RESID 86 (S): HA 4.165 4.165 4.369 -0.204
RESID 86 (S): CA 60.370 60.370 60.628 -0.258
RESID 86 (S): CB 63.258 63.258 63.432 -0.174
RESID 87 (K): N 116.161 116.161 115.514 0.647
RESID 87 (K): HA 4.514 4.514 4.446 0.068
RESID 87 (K): CA 56.479 56.479 56.390 0.089
RESID 87 (K): CB 36.364 36.364 34.584 1.780
RESID 88 (E): N 119.485 119.485 121.013 -1.528
RESID 88 (E): HA 5.463 5.463 5.115 0.348
RESID 88 (E): CA 55.595 55.595 55.449 0.146
RESID 88 (E): CB 35.601 35.601 34.136 1.465
RESID 89 (M): N 122.595 122.595 126.024 -3.429
RESID 89 (M): HA 4.940 4.940 4.902 0.038
RESID 89 (M): CA 53.785 53.785 54.820 -1.035
RESID 89 (M): CB 36.210 36.210 35.935 0.275
RESID 90 (K): N 124.449 124.449 128.300 -3.851
RESID 90 (K): HA 4.795 4.795 4.747 0.048
RESID 90 (K): CA 55.353 55.353 55.155 0.198
RESID 90 (K): CB 36.763 36.763 32.984 3.779
RESID 91 (W): N 125.457 125.457 127.116 -1.659
RESID 91 (W): HA 5.514 5.514 4.936 0.578
RESID 91 (W): CA 52.510 52.510 56.070 -3.560
RESID 91 (W): CB 34.752 34.752 29.648 5.104
RESID 92 (E): N 123.111 123.111 124.975 -1.864
RESID 92 (E): HA 4.875 4.875 4.363 0.512
RESID 92 (E): C 176.109 176.109 177.202 -1.093
RESID 92 (E): CA 53.610 53.610 56.039 -2.429
RESID 92 (E): CB 33.384 33.384 32.280 1.104
RESID 93 (N): N 126.757 126.757 120.104 6.653
RESID 93 (N): HA 4.403 4.403 4.482 -0.079
RESID 93 (N): CA 54.992 54.992 57.183 -2.191
RESID 93 (N): CB 37.603 37.603 38.380 -0.777
RESID 94 (A): N 130.509 130.509 119.946 10.563
RESID 94 (A): HA 4.205 4.205 3.924 0.281
RESID 94 (A): CA 52.062 52.062 54.168 -2.106
RESID 94 (A): CB 19.010 19.010 16.955 2.055
RESID 95 (S): N 114.601 114.601 114.130 0.471
RESID 95 (S): HA 4.545 4.545 4.763 -0.218
RESID 95 (S): CA 54.544 54.544 54.756 -0.212
RESID 95 (S): CB 63.081 63.081 63.591 -0.510
RESID 96 (P): HA 4.304 4.304 4.311 -0.007
RESID 96 (P): CA 64.589 64.589 64.326 0.263
RESID 96 (P): CB 32.258 32.258 31.552 0.706
RESID 97 (K): N 118.117 118.117 118.062 0.055
RESID 97 (K): HA 4.148 4.148 4.083 0.065
RESID 97 (K): CA 57.447 57.447 58.708 -1.261
RESID 97 (K): CB 31.991 31.991 31.182 0.809
RESID 98 (D): N 119.820 119.820 119.173 0.647
RESID 98 (D): HA 4.325 4.325 4.547 -0.222
RESID 98 (D): CA 54.598 54.598 54.618 -0.020
RESID 98 (D): CB 40.782 40.782 41.518 -0.736
RESID 99 (G): N 107.593 107.593 108.645 -1.052
RESID 99 (G): CA 45.636 45.636 44.578 1.058
RESID 100 (N): N 119.859 119.859 120.083 -0.224
RESID 100 (N): HA 4.720 4.720 5.013 -0.293
RESID 100 (N): C 175.832 175.832 173.718 2.114
RESID 100 (N): CA 53.853 53.853 51.949 1.904
RESID 100 (N): CB 38.772 38.772 40.730 -1.958
RESID 101 (S): N 117.380 117.380 113.857 3.523
RESID 101 (S): HA 4.533 4.533 4.850 -0.317
RESID 101 (S): C 175.075 175.075 173.328 1.747
RESID 101 (S): CA 57.658 57.658 57.813 -0.155
RESID 101 (S): CB 64.927 64.927 65.818 -0.891
RESID 102 (D): N 123.193 123.193 124.044 -0.851
RESID 102 (D): HA 4.606 4.606 5.117 -0.511
RESID 102 (D): C 177.297 177.297 176.289 1.008
RESID 102 (D): CA 55.558 55.558 52.575 2.983
RESID 102 (D): CB 40.668 40.668 40.305 0.363
RESID 103 (K): N 117.188 117.188 119.922 -2.734
RESID 103 (K): HA 5.397 5.397 4.516 0.881
RESID 103 (K): CA 55.561 55.561 55.819 -0.258
RESID 103 (K): CB 39.951 39.951 33.112 6.839
RESID 104 (R): N 122.088 122.088 118.163 3.925
RESID 104 (R): HA 4.808 4.808 4.874 -0.066
RESID 104 (R): C 174.517 174.517 175.597 -1.080
RESID 104 (R): CA 55.684 55.684 54.953 0.731
RESID 104 (R): CB 33.949 33.949 31.592 2.357
RESID 105 (L): N 126.226 126.226 125.322 0.904
RESID 105 (L): HA 5.489 5.489 4.490 0.999
RESID 105 (L): CA 55.142 55.142 55.017 0.125
RESID 105 (L): CB 45.852 45.852 42.589 3.263
RESID 106 (E): N 120.408 120.408 120.513 -0.105
RESID 106 (E): HA 5.345 5.345 5.104 0.241
RESID 106 (E): CA 54.248 54.248 54.646 -0.398
RESID 106 (E): CB 34.552 34.552 29.690 4.862
RESID 107 (K): N 127.864 127.864 119.528 8.336
RESID 107 (K): HA 3.474 3.474 3.407 0.067
RESID 107 (K): CA 56.904 56.904 57.806 -0.902
RESID 107 (K): CB 32.373 32.373 32.053 0.320
RESID 108 (Y): N 127.870 127.870 122.628 5.242
RESID 108 (Y): HA 4.441 4.441 4.571 -0.130
RESID 108 (Y): CA 57.519 57.519 55.661 1.857
RESID 108 (Y): CB 40.123 40.123 38.041 2.082
RESID 109 (N): N 123.534 123.534 121.293 2.241
RESID 109 (N): HA 4.576 4.576 4.252 0.324
RESID 109 (N): CA 53.020 53.020 53.954 -0.934
RESID 109 (N): CB 40.596 40.596 37.629 2.967
N HA C CA CB H
RESID 3 (E): -0.452 -0.235 ----- 1.319 -0.358 -----
RESID 4 (D): 1.301 0.036 ----- -0.219 0.896 -----
RESID 5 (D): 6.739 -0.019 ----- -0.153 -0.830 -----
RESID 6 (K): 0.798 -0.296 ----- 0.767 -0.055 -----
RESID 7 (V): 0.790 -0.152 ----- -0.113 1.118 -----
RESID 8 (E): 2.931 0.093 ----- -1.113 -2.543 -----
RESID 9 (I): 0.041 -0.259 ----- -1.413 -1.597 -----
RESID 10 (P): ----- -0.123 ----- 1.538 0.496 -----
RESID 11 (Q): -5.246 0.031 -1.574 -2.816 -0.363 -----
RESID 12 (L): -2.210 -0.194 ----- 0.157 1.424 -----
RESID 13 (V): -2.598 -0.311 ----- 0.443 0.906 -----
RESID 14 (G): 9.586 ----- ----- -0.158 ----- -----
RESID 15 (K): 2.055 0.133 ----- 0.817 -0.714 -----
RESID 16 (W): 3.482 -0.002 ----- -1.280 2.353 -----
RESID 17 (I): -0.757 0.495 ----- -2.388 0.843 -----
RESID 18 (V): 1.095 -0.150 ----- 2.721 0.964 -----
RESID 19 (K): 8.931 0.282 ----- -2.421 0.946 -----
RESID 20 (E): 0.312 -0.262 ----- 1.258 1.818 -----
RESID 21 (P): ----- 0.224 ----- -0.412 2.435 -----
RESID 22 (V): -1.144 0.009 ----- 1.008 -0.248 -----
RESID 23 (L): 2.846 -0.102 ----- -0.325 0.307 -----
RESID 24 (Q): -1.441 -0.085 ----- -0.953 0.740 -----
RESID 25 (D): -0.641 -0.048 ----- -1.068 -0.227 -----
RESID 26 (D): -6.443 -0.336 ----- 1.638 -1.932 -----
RESID 27 (F): -3.667 0.044 ----- -1.329 2.283 -----
RESID 28 (V): 0.405 -0.106 ----- 0.780 0.996 -----
RESID 29 (T): 6.129 0.518 ----- 0.336 -1.319 -----
RESID 30 (C): 2.472 0.314 ----- -0.364 2.424 -----
RESID 31 (Y): -1.692 0.483 ----- -0.564 6.055 -----
RESID 32 (T): -0.132 0.362 ----- 0.598 -0.730 -----
RESID 33 (F): 0.640 -0.122 ----- 1.300 -0.695 -----
RESID 34 (N): -1.897 0.417 ----- -0.835 0.689 -----
RESID 35 (A): 5.179 0.043 ----- -0.364 -0.660 -----
RESID 36 (D): 5.028 -0.213 ----- -1.062 -0.994 -----
RESID 37 (K): -10.219 -0.969 ----- 1.313 -4.859 -----
RESID 38 (T): -3.699 0.716 ----- -0.643 2.998 -----
RESID 39 (Y): -0.738 0.347 ----- 0.484 2.358 -----
RESID 40 (E): -0.019 -0.114 ----- -0.579 0.648 -----
RESID 41 (V): 1.259 0.547 ----- -0.603 -0.715 -----
RESID 42 (Y): 5.218 -0.286 ----- 0.167 1.994 -----
RESID 43 (T): 5.166 0.232 ----- -0.079 -0.532 -----
RESID 44 (G): -2.933 ----- ----- -0.681 ----- -----
RESID 45 (S): -1.599 -0.151 ----- 0.087 -1.246 -----
RESID 46 (P): ----- -0.341 ----- 0.616 -0.182 -----
RESID 47 (L): -1.523 -0.336 ----- -0.430 -0.993 -----
RESID 48 (S): 0.595 -0.186 ----- -0.131 -0.250 -----
RESID 49 (N): 0.280 0.590 ----- -0.444 0.958 -----
RESID 50 (G): -0.246 ----- ----- -0.899 ----- -----
RESID 51 (V): -0.688 -0.074 ----- -0.028 1.065 -----
RESID 52 (P): ----- 0.128 ----- 0.516 0.304 -----
RESID 53 (F): 2.549 -0.245 ----- 1.540 -2.434 -----
RESID 54 (R): 3.112 -0.382 ----- 1.022 -0.514 -----
RESID 55 (G): 1.521 ----- ----- 0.015 ----- -----
RESID 56 (T): -1.571 0.749 ----- -0.447 1.036 -----
RESID 57 (Y): -7.089 1.219 ----- -0.543 3.280 -----
RESID 58 (I): -7.226 -0.065 ----- -0.206 2.704 -----
RESID 59 (I): -0.947 0.714 ----- -1.924 3.451 -----
RESID 60 (S): 4.383 0.333 ----- -2.338 -1.124 -----
RESID 61 (L): 8.410 -0.259 ----- 0.890 1.275 -----
RESID 62 (D): 2.802 -0.408 ----- 2.358 -0.996 -----
RESID 63 (E): -3.994 -0.173 ----- -0.664 1.508 -----
RESID 64 (K): -1.587 ----- ----- ----- ----- -----
RESID 65 (L): 6.031 0.582 ----- -0.069 1.790 -----
RESID 66 (I): 4.268 0.050 ----- -1.198 0.897 -----
RESID 67 (K): -3.186 -0.548 ----- 1.006 1.387 -----
RESID 68 (L): -1.710 0.185 ----- -0.122 -1.925 -----
RESID 69 (Y): -2.461 0.000 ----- 0.692 0.958 -----
RESID 70 (D): 0.802 -0.133 ----- 0.559 -0.093 -----
RESID 71 (K): -0.036 0.027 ----- -0.327 0.313 -----
RESID 72 (E): 1.346 -0.164 ----- -0.350 -0.326 -----
RESID 73 (E): -3.601 -0.614 ----- 0.510 -0.374 -----
RESID 74 (H): 4.960 0.026 ----- 0.960 -2.634 -----
RESID 75 (C): 7.436 -0.216 ----- 0.498 -1.569 -----
RESID 76 (T): 4.232 -0.334 ----- 0.413 -0.886 -----
RESID 77 (E): 1.157 -0.328 ----- -0.131 0.559 -----
RESID 78 (Q): -0.099 -0.329 ----- -0.522 -0.703 -----
RESID 79 (Y): -1.991 -0.194 ----- -0.509 -0.419 -----
RESID 80 (H): -2.213 0.469 ----- 0.035 -1.000 -----
RESID 81 (I): -1.558 0.572 ----- -1.378 1.188 -----
RESID 82 (L): -1.405 -0.280 ----- -0.881 0.236 -----
RESID 83 (K): -0.020 -0.390 ----- 0.550 0.555 -----
RESID 84 (L): 7.038 -0.413 ----- 0.528 -1.358 -----
RESID 85 (T): 5.145 -0.090 ----- -1.132 1.131 -----
RESID 86 (S): -5.383 -0.204 ----- -0.258 -0.174 -----
RESID 87 (K): 0.647 0.068 ----- 0.089 1.780 -----
RESID 88 (E): -1.528 0.348 ----- 0.146 1.465 -----
RESID 89 (M): -3.429 0.038 ----- -1.035 0.275 -----
RESID 90 (K): -3.851 0.048 ----- 0.198 3.779 -----
RESID 91 (W): -1.659 0.578 ----- -3.560 5.104 -----
RESID 92 (E): -1.864 0.512 -1.093 -2.429 1.104 -----
RESID 93 (N): 6.653 -0.079 ----- -2.191 -0.777 -----
RESID 94 (A): 10.563 0.281 ----- -2.106 2.055 -----
RESID 95 (S): 0.471 -0.218 ----- -0.212 -0.510 -----
RESID 96 (P): ----- -0.007 ----- 0.263 0.706 -----
RESID 97 (K): 0.055 0.065 ----- -1.261 0.809 -----
RESID 98 (D): 0.647 -0.222 ----- -0.020 -0.736 -----
RESID 99 (G): -1.052 ----- ----- 1.058 ----- -----
RESID 100 (N): -0.224 -0.293 2.114 1.904 -1.958 -----
RESID 101 (S): 3.523 -0.317 1.747 -0.155 -0.891 -----
RESID 102 (D): -0.851 -0.511 1.008 2.983 0.363 -----
RESID 103 (K): -2.734 0.881 ----- -0.258 6.839 -----
RESID 104 (R): 3.925 -0.066 -1.080 0.731 2.357 -----
RESID 105 (L): 0.904 0.999 ----- 0.125 3.263 -----
RESID 106 (E): -0.105 0.241 ----- -0.398 4.862 -----
RESID 107 (K): 8.336 0.067 ----- -0.902 0.320 -----
RESID 108 (Y): 5.242 -0.130 ----- 1.857 2.082 -----
RESID 109 (N): 2.241 0.324 ----- -0.934 2.967 -----
DATA CS_STAT_INFO N RMS: 3.865 ppm Count: 102 Average Difference: -0.670 +/- 3.825 ppm
DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 102 Average Difference: -0.022 +/- 0.367 ppm
DATA CS_STAT_INFO C RMS: 1.493 ppm Count: 6 Average Difference: -0.187 +/- 1.623 ppm
DATA CS_STAT_INFO CA RMS: 1.143 ppm Count: 107 Average Difference: 0.113 +/- 1.143 ppm
DATA CS_STAT_INFO CB RMS: 1.901 ppm Count: 102 Average Difference: -0.555 +/- 1.827 ppm
DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
############################################################################
For conformer 10:
Atom Original Corrected SPARTA Difference
RESID 2 (D): HA 4.520 4.520 4.499 0.021
RESID 2 (D): CA 55.206 55.206 54.345 0.861
RESID 2 (D): CB 41.225 41.225 41.370 -0.145
RESID 3 (E): N 119.869 119.869 121.846 -1.977
RESID 3 (E): HA 4.199 4.199 4.110 0.089
RESID 3 (E): CA 57.029 57.029 57.344 -0.315
RESID 3 (E): CB 29.820 29.820 27.678 2.142
RESID 4 (D): N 119.650 119.650 117.629 2.021
RESID 4 (D): HA 4.440 4.440 4.833 -0.393
RESID 4 (D): CA 55.118 55.118 54.094 1.024
RESID 4 (D): CB 41.245 41.245 41.940 -0.695
RESID 5 (D): N 119.339 119.339 118.835 0.504
RESID 5 (D): HA 4.630 4.630 4.890 -0.260
RESID 5 (D): CA 53.761 53.761 53.903 -0.142
RESID 5 (D): CB 40.866 40.866 40.677 0.189
RESID 6 (K): N 121.265 121.265 119.337 1.928
RESID 6 (K): HA 4.217 4.217 4.789 -0.572
RESID 6 (K): CA 56.109 56.109 54.376 1.733
RESID 6 (K): CB 33.916 33.916 36.437 -2.521
RESID 7 (V): N 122.743 122.743 120.489 2.254
RESID 7 (V): HA 4.051 4.051 4.593 -0.542
RESID 7 (V): CA 62.504 62.504 61.086 1.418
RESID 7 (V): CB 33.738 33.738 32.099 1.639
RESID 8 (E): N 129.254 129.254 128.052 1.202
RESID 8 (E): HA 4.604 4.604 4.581 0.023
RESID 8 (E): CA 54.083 54.083 54.864 -0.780
RESID 8 (E): CB 30.047 30.047 32.895 -2.848
RESID 9 (I): N 123.662 123.662 122.479 1.183
RESID 9 (I): HA 3.819 3.819 4.140 -0.321
RESID 9 (I): CA 63.426 63.426 64.464 -1.038
RESID 9 (I): CB 34.840 34.840 35.484 -0.644
RESID 10 (P): HA 4.338 4.338 4.359 -0.021
RESID 10 (P): CA 65.786 65.786 65.121 0.665
RESID 10 (P): CB 31.859 31.859 31.233 0.626
RESID 11 (Q): N 112.602 112.602 117.402 -4.800
RESID 11 (Q): HA 4.222 4.222 4.272 -0.050
RESID 11 (Q): C 176.461 176.461 177.962 -1.501
RESID 11 (Q): CA 55.805 55.805 58.037 -2.232
RESID 11 (Q): CB 27.861 27.861 28.205 -0.344
RESID 12 (L): N 119.555 119.555 121.762 -2.207
RESID 12 (L): HA 3.908 3.908 4.184 -0.276
RESID 12 (L): CA 58.115 58.115 57.650 0.465
RESID 12 (L): CB 43.303 43.303 41.984 1.319
RESID 13 (V): N 112.720 112.720 116.010 -3.290
RESID 13 (V): HA 3.752 3.752 4.023 -0.271
RESID 13 (V): CA 64.717 64.717 64.553 0.164
RESID 13 (V): CB 32.029 32.029 31.435 0.594
RESID 14 (G): N 116.042 116.042 107.628 8.414
RESID 14 (G): CA 43.751 43.751 44.556 -0.805
RESID 15 (K): N 120.788 120.788 117.986 2.802
RESID 15 (K): HA 5.185 5.185 4.438 0.747
RESID 15 (K): CA 55.797 55.797 56.150 -0.353
RESID 15 (K): CB 35.159 35.159 34.264 0.895
RESID 16 (W): N 123.983 123.983 119.715 4.268
RESID 16 (W): HA 4.915 4.915 4.920 -0.005
RESID 16 (W): CA 55.800 55.800 57.051 -1.251
RESID 16 (W): CB 34.179 34.179 32.084 2.095
RESID 17 (I): N 122.229 122.229 123.641 -1.412
RESID 17 (I): HA 4.892 4.892 4.702 0.190
RESID 17 (I): CA 58.782 58.782 59.923 -1.141
RESID 17 (I): CB 40.584 40.584 41.189 -0.605
RESID 18 (V): N 126.326 126.326 127.026 -0.700
RESID 18 (V): HA 3.841 3.841 4.011 -0.170
RESID 18 (V): CA 64.643 64.643 63.697 0.946
RESID 18 (V): CB 31.568 31.568 30.523 1.046
RESID 19 (K): N 129.061 129.061 120.824 8.237
RESID 19 (K): HA 4.456 4.456 4.215 0.241
RESID 19 (K): CA 54.524 54.524 56.723 -2.199
RESID 19 (K): CB 33.173 33.173 30.830 2.343
RESID 20 (E): N 118.305 118.305 119.551 -1.246
RESID 20 (E): HA 4.390 4.390 4.617 -0.227
RESID 20 (E): CA 54.118 54.118 54.621 -0.503
RESID 20 (E): CB 33.513 33.513 32.238 1.275
RESID 21 (P): HA 4.607 4.607 4.429 0.178
RESID 21 (P): CA 62.630 62.630 62.628 0.002
RESID 21 (P): CB 34.790 34.790 32.364 2.426
RESID 22 (V): N 119.998 119.998 119.498 0.500
RESID 22 (V): HA 4.017 4.017 3.945 0.072
RESID 22 (V): CA 62.374 62.374 62.587 -0.213
RESID 22 (V): CB 32.937 32.937 32.279 0.658
RESID 23 (L): N 128.343 128.343 123.409 4.934
RESID 23 (L): HA 4.447 4.447 4.549 -0.102
RESID 23 (L): CA 54.190 54.190 54.090 0.100
RESID 23 (L): CB 42.828 42.828 42.776 0.052
RESID 24 (Q): N 117.971 117.971 119.775 -1.804
RESID 24 (Q): HA 4.260 4.260 4.245 0.015
RESID 24 (Q): CA 55.598 55.598 56.602 -1.004
RESID 24 (Q): CB 30.104 30.104 29.321 0.783
RESID 25 (D): N 117.501 117.501 117.867 -0.366
RESID 25 (D): HA 4.206 4.206 4.450 -0.244
RESID 25 (D): CA 55.769 55.769 55.334 0.435
RESID 25 (D): CB 39.962 39.962 40.555 -0.593
RESID 26 (D): N 112.782 112.782 115.178 -2.396
RESID 26 (D): HA 4.335 4.335 4.292 0.043
RESID 26 (D): CA 55.159 55.159 55.758 -0.599
RESID 26 (D): CB 39.737 39.737 39.730 0.007
RESID 27 (F): N 118.623 118.623 118.860 -0.237
RESID 27 (F): HA 4.427 4.427 4.420 0.007
RESID 27 (F): CA 58.011 58.011 59.480 -1.470
RESID 27 (F): CB 40.533 40.533 40.100 0.433
RESID 28 (V): N 119.117 119.117 114.961 4.156
RESID 28 (V): HA 4.500 4.500 4.511 -0.011
RESID 28 (V): CA 60.900 60.900 60.016 0.884
RESID 28 (V): CB 36.175 36.175 35.302 0.873
RESID 29 (T): N 124.304 124.304 115.355 8.949
RESID 29 (T): HA 5.212 5.212 4.549 0.663
RESID 29 (T): CA 62.051 62.051 61.156 0.895
RESID 29 (T): CB 70.541 70.541 71.355 -0.814
RESID 30 (C): N 123.969 123.969 119.077 4.892
RESID 30 (C): HA 5.581 5.581 5.695 -0.114
RESID 30 (C): CA 56.066 56.066 56.272 -0.206
RESID 30 (C): CB 31.010 31.010 31.962 -0.952
RESID 31 (Y): N 125.131 125.131 119.675 5.456
RESID 31 (Y): HA 5.165 5.165 5.085 0.080
RESID 31 (Y): CA 57.270 57.270 57.330 -0.060
RESID 31 (Y): CB 43.631 43.631 41.107 2.524
RESID 32 (T): N 118.682 118.682 120.066 -1.384
RESID 32 (T): HA 5.122 5.122 4.750 0.372
RESID 32 (T): CA 61.828 61.828 61.754 0.074
RESID 32 (T): CB 70.848 70.848 70.153 0.695
RESID 33 (F): N 123.161 123.161 124.281 -1.120
RESID 33 (F): HA 4.844 4.844 4.915 -0.071
RESID 33 (F): CA 57.983 57.983 57.550 0.433
RESID 33 (F): CB 40.905 40.905 41.280 -0.375
RESID 34 (N): N 119.699 119.699 119.298 0.401
RESID 34 (N): HA 5.355 5.355 4.990 0.365
RESID 34 (N): CA 52.483 52.483 53.073 -0.590
RESID 34 (N): CB 41.443 41.443 40.772 0.671
RESID 35 (A): N 128.044 128.044 120.723 7.321
RESID 35 (A): HA 4.167 4.167 4.147 0.020
RESID 35 (A): CA 54.814 54.814 55.051 -0.237
RESID 35 (A): CB 18.405 18.405 18.941 -0.536
RESID 36 (D): N 116.944 116.944 109.857 7.087
RESID 36 (D): HA 4.437 4.437 4.750 -0.313
RESID 36 (D): CA 53.395 53.395 54.285 -0.890
RESID 36 (D): CB 39.512 39.512 40.736 -1.224
RESID 37 (K): N 108.202 108.202 118.503 -10.301
RESID 37 (K): HA 3.264 3.264 4.349 -1.085
RESID 37 (K): CA 59.074 59.074 57.084 1.990
RESID 37 (K): CB 27.597 27.597 33.118 -5.521
RESID 38 (T): N 107.877 107.877 110.972 -3.095
RESID 38 (T): HA 5.403 5.403 4.724 0.679
RESID 38 (T): CA 61.011 61.011 61.515 -0.504
RESID 38 (T): CB 72.829 72.829 69.421 3.408
RESID 39 (Y): N 117.837 117.837 118.954 -1.117
RESID 39 (Y): HA 5.714 5.714 5.246 0.468
RESID 39 (Y): CA 55.742 55.742 55.230 0.512
RESID 39 (Y): CB 43.579 43.579 40.787 2.792
RESID 40 (E): N 118.677 118.677 117.976 0.701
RESID 40 (E): HA 5.253 5.253 4.820 0.433
RESID 40 (E): CA 54.059 54.059 54.914 -0.855
RESID 40 (E): CB 34.955 34.955 34.266 0.689
RESID 41 (V): N 121.838 121.838 121.226 0.612
RESID 41 (V): HA 5.159 5.159 4.897 0.262
RESID 41 (V): CA 59.540 59.540 59.712 -0.172
RESID 41 (V): CB 35.324 35.324 35.139 0.185
RESID 42 (Y): N 126.740 126.740 121.098 5.642
RESID 42 (Y): HA 4.815 4.815 5.050 -0.235
RESID 42 (Y): CA 56.841 56.841 56.852 -0.011
RESID 42 (Y): CB 42.293 42.293 39.575 2.718
RESID 43 (T): N 122.111 122.111 115.191 6.920
RESID 43 (T): HA 5.126 5.126 4.794 0.332
RESID 43 (T): CA 60.915 60.915 60.816 0.100
RESID 43 (T): CB 70.667 70.667 72.471 -1.804
RESID 44 (G): N 112.123 112.123 111.669 0.454
RESID 44 (G): CA 45.038 45.038 44.745 0.293
RESID 45 (S): N 118.181 118.181 115.736 2.445
RESID 45 (S): HA 4.736 4.736 4.281 0.455
RESID 45 (S): CA 55.721 55.721 57.930 -2.209
RESID 45 (S): CB 64.234 64.234 63.183 1.051
RESID 46 (P): HA 4.278 4.278 4.330 -0.052
RESID 46 (P): CA 64.903 64.903 64.141 0.761
RESID 46 (P): CB 32.100 32.100 31.925 0.175
RESID 47 (L): N 115.053 115.053 118.805 -3.752
RESID 47 (L): HA 4.276 4.276 4.293 -0.017
RESID 47 (L): CA 54.820 54.820 56.537 -1.717
RESID 47 (L): CB 42.497 42.497 42.562 -0.065
RESID 48 (S): N 114.930 114.930 112.691 2.239
RESID 48 (S): HA 4.418 4.418 4.655 -0.237
RESID 48 (S): CA 57.896 57.896 57.038 0.857
RESID 48 (S): CB 64.328 64.328 65.456 -1.128
RESID 49 (N): N 121.801 121.801 120.284 1.517
RESID 49 (N): HA 4.683 4.683 4.124 0.559
RESID 49 (N): CA 53.247 53.247 52.755 0.492
RESID 49 (N): CB 39.147 39.147 36.065 3.082
RESID 50 (G): N 108.685 108.685 111.377 -2.692
RESID 50 (G): CA 45.049 45.049 46.570 -1.521
RESID 51 (V): N 121.162 121.162 120.055 1.107
RESID 51 (V): HA 4.394 4.394 4.298 0.096
RESID 51 (V): CA 59.658 59.658 59.194 0.464
RESID 51 (V): CB 33.484 33.484 33.245 0.239
RESID 52 (P): HA 4.661 4.661 4.448 0.213
RESID 52 (P): CA 62.893 62.893 62.210 0.683
RESID 52 (P): CB 32.896 32.896 32.344 0.552
RESID 53 (F): N 123.537 123.537 120.918 2.619
RESID 53 (F): HA 4.578 4.578 4.592 -0.014
RESID 53 (F): CA 57.762 57.762 57.433 0.329
RESID 53 (F): CB 40.652 40.652 41.004 -0.352
RESID 54 (R): N 124.570 124.570 118.113 6.457
RESID 54 (R): HA 4.894 4.894 4.575 0.319
RESID 54 (R): CA 54.601 54.601 54.067 0.534
RESID 54 (R): CB 33.401 33.401 33.313 0.088
RESID 55 (G): N 107.998 107.998 108.952 -0.954
RESID 55 (G): CA 45.542 45.542 45.838 -0.296
RESID 56 (T): N 114.021 114.021 113.752 0.269
RESID 56 (T): HA 5.777 5.777 5.046 0.731
RESID 56 (T): CA 60.409 60.409 60.267 0.142
RESID 56 (T): CB 72.641 72.641 71.864 0.777
RESID 57 (Y): N 115.684 115.684 117.955 -2.271
RESID 57 (Y): HA 6.256 6.256 5.947 0.309
RESID 57 (Y): CA 55.645 55.645 54.873 0.772
RESID 57 (Y): CB 43.352 43.352 41.495 1.857
RESID 58 (I): N 118.048 118.048 120.504 -2.456
RESID 58 (I): HA 4.355 4.355 4.544 -0.189
RESID 58 (I): CA 60.009 60.009 60.745 -0.736
RESID 58 (I): CB 42.925 42.925 41.696 1.229
RESID 59 (I): N 124.887 124.887 125.044 -0.157
RESID 59 (I): HA 5.004 5.004 4.723 0.281
RESID 59 (I): CA 58.275 58.275 60.437 -2.162
RESID 59 (I): CB 40.709 40.709 40.398 0.311
RESID 60 (S): N 122.768 122.768 122.525 0.243
RESID 60 (S): HA 4.835 4.835 4.552 0.283
RESID 60 (S): CA 55.735 55.735 57.489 -1.754
RESID 60 (S): CB 63.250 63.250 64.212 -0.962
RESID 61 (L): N 129.303 129.303 124.247 5.056
RESID 61 (L): HA 3.846 3.846 4.026 -0.180
RESID 61 (L): CA 58.659 58.659 58.022 0.637
RESID 61 (L): CB 41.962 41.962 41.782 0.180
RESID 62 (D): N 118.454 118.454 118.233 0.221
RESID 62 (D): HA 4.303 4.303 4.544 -0.241
RESID 62 (D): CA 57.114 57.114 56.554 0.560
RESID 62 (D): CB 40.178 40.178 40.954 -0.776
RESID 63 (E): N 115.083 115.083 118.053 -2.970
RESID 63 (E): HA 4.231 4.231 4.180 0.051
RESID 63 (E): CA 55.915 55.915 56.644 -0.729
RESID 63 (E): CB 31.398 31.398 29.880 1.518
RESID 64 (K): N 117.578 117.578 118.309 -0.731
RESID 65 (L): N 119.527 119.527 118.704 0.823
RESID 65 (L): HA 5.150 5.150 4.280 0.870
RESID 65 (L): CA 53.355 53.355 54.523 -1.168
RESID 65 (L): CB 47.627 47.627 44.227 3.400
RESID 66 (I): N 123.527 123.527 120.573 2.954
RESID 66 (I): HA 5.003 5.003 5.131 -0.128
RESID 66 (I): CA 58.348 58.348 59.528 -1.180
RESID 66 (I): CB 42.093 42.093 41.455 0.638
RESID 67 (K): N 125.168 125.168 127.513 -2.345
RESID 67 (K): HA 4.407 4.407 5.065 -0.658
RESID 67 (K): CA 55.282 55.282 54.434 0.848
RESID 67 (K): CB 36.248 36.248 36.785 -0.537
RESID 68 (L): N 123.218 123.218 121.187 2.031
RESID 68 (L): HA 4.798 4.798 5.040 -0.242
RESID 68 (L): CA 54.830 54.830 53.500 1.330
RESID 68 (L): CB 40.826 40.826 43.173 -2.347
RESID 69 (Y): N 119.751 119.751 122.471 -2.720
RESID 69 (Y): HA 5.424 5.424 4.662 0.762
RESID 69 (Y): CA 57.166 57.166 57.805 -0.639
RESID 69 (Y): CB 42.319 42.319 42.362 -0.043
RESID 70 (D): N 120.335 120.335 122.097 -1.762
RESID 70 (D): HA 5.042 5.042 5.275 -0.233
RESID 70 (D): CA 52.428 52.428 52.558 -0.130
RESID 70 (D): CB 42.210 42.210 43.507 -1.297
RESID 71 (K): N 117.975 117.975 120.765 -2.790
RESID 71 (K): HA 4.205 4.205 4.155 0.050
RESID 71 (K): CA 58.189 58.189 59.186 -0.997
RESID 71 (K): CB 32.224 32.224 31.654 0.570
RESID 72 (E): N 119.779 119.779 119.493 0.286
RESID 72 (E): HA 4.276 4.276 4.393 -0.117
RESID 72 (E): CA 55.823 55.823 56.005 -0.182
RESID 72 (E): CB 29.639 29.639 28.554 1.085
RESID 73 (E): N 112.572 112.572 116.199 -3.627
RESID 73 (E): HA 3.606 3.606 4.260 -0.654
RESID 73 (E): CA 58.091 58.091 57.954 0.137
RESID 73 (E): CB 26.900 26.900 27.483 -0.583
RESID 74 (H): N 118.561 118.561 114.119 4.442
RESID 74 (H): HA 4.872 4.872 4.636 0.236
RESID 74 (H): CA 54.491 54.491 54.971 -0.480
RESID 74 (H): CB 28.650 28.650 29.472 -0.822
RESID 75 (C): N 126.459 126.459 116.302 10.157
RESID 75 (C): HA 4.050 4.050 3.669 0.381
RESID 75 (C): CA 58.539 58.539 58.357 0.182
RESID 75 (C): CB 26.305 26.305 25.018 1.287
RESID 76 (T): N 123.868 123.868 113.986 9.882
RESID 76 (T): HA 4.115 4.115 4.118 -0.003
RESID 76 (T): CA 62.701 62.701 64.540 -1.839
RESID 76 (T): CB 68.451 68.451 69.451 -1.000
RESID 77 (E): N 120.185 120.185 119.286 0.899
RESID 77 (E): HA 4.175 4.175 4.579 -0.404
RESID 77 (E): CA 54.697 54.697 55.289 -0.592
RESID 77 (E): CB 34.100 34.100 33.194 0.906
RESID 78 (Q): N 118.401 118.401 118.313 0.088
RESID 78 (Q): HA 4.697 4.697 4.878 -0.181
RESID 78 (Q): CA 53.933 53.933 53.916 0.017
RESID 78 (Q): CB 31.842 31.842 31.559 0.283
RESID 79 (Y): N 116.069 116.069 117.262 -1.193
RESID 79 (Y): HA 4.850 4.850 4.952 -0.102
RESID 79 (Y): CA 55.999 55.999 55.909 0.090
RESID 79 (Y): CB 41.813 41.813 41.582 0.231
RESID 80 (H): N 119.747 119.747 120.054 -0.307
RESID 80 (H): HA 5.173 5.173 4.678 0.495
RESID 80 (H): CA 55.121 55.121 55.833 -0.712
RESID 80 (H): CB 29.720 29.720 31.277 -1.557
RESID 81 (I): N 126.268 126.268 124.175 2.093
RESID 81 (I): HA 4.220 4.220 3.312 0.908
RESID 81 (I): CA 61.739 61.739 63.311 -1.572
RESID 81 (I): CB 38.354 38.354 37.038 1.316
RESID 82 (L): N 127.552 127.552 128.290 -0.738
RESID 82 (L): HA 4.094 4.094 4.585 -0.491
RESID 82 (L): CA 55.392 55.392 55.360 0.032
RESID 82 (L): CB 43.115 43.115 43.562 -0.446
RESID 83 (K): N 115.809 115.809 117.101 -1.292
RESID 83 (K): HA 4.200 4.200 4.664 -0.464
RESID 83 (K): CA 55.693 55.693 55.292 0.401
RESID 83 (K): CB 36.922 36.922 37.319 -0.397
RESID 84 (L): N 129.953 129.953 122.292 7.661
RESID 84 (L): HA 4.834 4.834 5.323 -0.489
RESID 84 (L): CA 53.614 53.614 53.895 -0.281
RESID 84 (L): CB 43.767 43.767 46.394 -2.627
RESID 85 (T): N 119.648 119.648 112.743 6.905
RESID 85 (T): HA 4.897 4.897 5.247 -0.350
RESID 85 (T): CA 58.717 58.717 59.909 -1.192
RESID 85 (T): CB 72.356 72.356 71.846 0.510
RESID 86 (S): N 108.790 108.790 114.659 -5.869
RESID 86 (S): HA 4.165 4.165 4.227 -0.062
RESID 86 (S): CA 60.370 60.370 61.085 -0.715
RESID 86 (S): CB 63.258 63.258 63.084 0.173
RESID 87 (K): N 116.161 116.161 113.322 2.839
RESID 87 (K): HA 4.514 4.514 4.446 0.068
RESID 87 (K): CA 56.479 56.479 56.415 0.064
RESID 87 (K): CB 36.364 36.364 34.448 1.916
RESID 88 (E): N 119.485 119.485 121.244 -1.759
RESID 88 (E): HA 5.463 5.463 4.779 0.684
RESID 88 (E): CA 55.595 55.595 56.179 -0.584
RESID 88 (E): CB 35.601 35.601 33.398 2.203
RESID 89 (M): N 122.595 122.595 126.697 -4.102
RESID 89 (M): HA 4.940 4.940 5.091 -0.151
RESID 89 (M): CA 53.785 53.785 54.646 -0.861
RESID 89 (M): CB 36.210 36.210 36.805 -0.595
RESID 90 (K): N 124.449 124.449 125.622 -1.173
RESID 90 (K): HA 4.795 4.795 4.790 0.005
RESID 90 (K): CA 55.353 55.353 55.589 -0.236
RESID 90 (K): CB 36.763 36.763 33.649 3.114
RESID 91 (W): N 125.457 125.457 127.336 -1.879
RESID 91 (W): HA 5.514 5.514 5.079 0.435
RESID 91 (W): CA 52.510 52.510 55.601 -3.091
RESID 91 (W): CB 34.752 34.752 30.227 4.524
RESID 92 (E): N 123.111 123.111 126.189 -3.078
RESID 92 (E): HA 4.875 4.875 4.213 0.662
RESID 92 (E): C 176.109 176.109 176.383 -0.274
RESID 92 (E): CA 53.610 53.610 57.049 -3.439
RESID 92 (E): CB 33.384 33.384 31.448 1.936
RESID 93 (N): N 126.757 126.757 124.290 2.467
RESID 93 (N): HA 4.403 4.403 4.442 -0.039
RESID 93 (N): CA 54.992 54.992 56.308 -1.316
RESID 93 (N): CB 37.603 37.603 38.555 -0.952
RESID 94 (A): N 130.509 130.509 118.310 12.199
RESID 94 (A): HA 4.205 4.205 4.092 0.113
RESID 94 (A): CA 52.062 52.062 53.673 -1.611
RESID 94 (A): CB 19.010 19.010 17.754 1.256
RESID 95 (S): N 114.601 114.601 113.478 1.123
RESID 95 (S): HA 4.545 4.545 4.857 -0.312
RESID 95 (S): CA 54.544 54.544 55.898 -1.354
RESID 95 (S): CB 63.081 63.081 63.873 -0.792
RESID 96 (P): HA 4.304 4.304 4.764 -0.460
RESID 96 (P): CA 64.589 64.589 63.705 0.884
RESID 96 (P): CB 32.258 32.258 31.850 0.408
RESID 97 (K): N 118.117 118.117 118.410 -0.293
RESID 97 (K): HA 4.148 4.148 4.102 0.046
RESID 97 (K): CA 57.447 57.447 57.934 -0.487
RESID 97 (K): CB 31.991 31.991 32.251 -0.260
RESID 98 (D): N 119.820 119.820 116.489 3.331
RESID 98 (D): HA 4.325 4.325 4.659 -0.334
RESID 98 (D): CA 54.598 54.598 53.949 0.649
RESID 98 (D): CB 40.782 40.782 42.476 -1.694
RESID 99 (G): N 107.593 107.593 109.232 -1.639
RESID 99 (G): CA 45.636 45.636 45.274 0.362
RESID 100 (N): N 119.859 119.859 119.065 0.794
RESID 100 (N): HA 4.720 4.720 4.472 0.248
RESID 100 (N): C 175.832 175.832 175.341 0.491
RESID 100 (N): CA 53.853 53.853 54.295 -0.442
RESID 100 (N): CB 38.772 38.772 38.798 -0.026
RESID 101 (S): N 117.380 117.380 119.226 -1.846
RESID 101 (S): HA 4.533 4.533 4.173 0.360
RESID 101 (S): C 175.075 175.075 174.211 0.864
RESID 101 (S): CA 57.658 57.658 60.141 -2.483
RESID 101 (S): CB 64.927 64.927 63.535 1.392
RESID 102 (D): N 123.193 123.193 120.300 2.893
RESID 102 (D): HA 4.606 4.606 4.412 0.194
RESID 102 (D): C 177.297 177.297 175.068 2.229
RESID 102 (D): CA 55.558 55.558 55.545 0.013
RESID 102 (D): CB 40.668 40.668 40.114 0.554
RESID 103 (K): N 117.188 117.188 118.039 -0.851
RESID 103 (K): HA 5.397 5.397 4.941 0.456
RESID 103 (K): CA 55.561 55.561 55.158 0.403
RESID 103 (K): CB 39.951 39.951 35.075 4.876
RESID 104 (R): N 122.088 122.088 118.278 3.810
RESID 104 (R): HA 4.808 4.808 4.908 -0.100
RESID 104 (R): C 174.517 174.517 175.573 -1.056
RESID 104 (R): CA 55.684 55.684 54.550 1.134
RESID 104 (R): CB 33.949 33.949 30.762 3.187
RESID 105 (L): N 126.226 126.226 125.426 0.800
RESID 105 (L): HA 5.489 5.489 4.498 0.991
RESID 105 (L): CA 55.142 55.142 55.740 -0.598
RESID 105 (L): CB 45.852 45.852 41.689 4.163
RESID 106 (E): N 120.408 120.408 125.521 -5.113
RESID 106 (E): HA 5.345 5.345 4.709 0.636
RESID 106 (E): CA 54.248 54.248 54.850 -0.602
RESID 106 (E): CB 34.552 34.552 29.834 4.718
RESID 107 (K): N 127.864 127.864 118.132 9.732
RESID 107 (K): HA 3.474 3.474 3.530 -0.056
RESID 107 (K): CA 56.904 56.904 57.618 -0.714
RESID 107 (K): CB 32.373 32.373 31.755 0.618
RESID 108 (Y): N 127.870 127.870 121.240 6.630
RESID 108 (Y): HA 4.441 4.441 4.670 -0.229
RESID 108 (Y): CA 57.519 57.519 57.163 0.357
RESID 108 (Y): CB 40.123 40.123 38.508 1.615
RESID 109 (N): N 123.534 123.534 126.639 -3.105
RESID 109 (N): HA 4.576 4.576 4.761 -0.185
RESID 109 (N): CA 53.020 53.020 51.829 1.191
RESID 109 (N): CB 40.596 40.596 38.148 2.448
N HA C CA CB H
RESID 3 (E): -1.977 0.089 ----- -0.315 2.142 -----
RESID 4 (D): 2.021 -0.393 ----- 1.024 -0.695 -----
RESID 5 (D): 0.504 -0.260 ----- -0.142 0.189 -----
RESID 6 (K): 1.928 -0.572 ----- 1.733 -2.521 -----
RESID 7 (V): 2.254 -0.542 ----- 1.418 1.639 -----
RESID 8 (E): 1.202 0.023 ----- -0.780 -2.848 -----
RESID 9 (I): 1.183 -0.321 ----- -1.038 -0.644 -----
RESID 10 (P): ----- -0.021 ----- 0.665 0.626 -----
RESID 11 (Q): -4.800 -0.050 -1.501 -2.232 -0.344 -----
RESID 12 (L): -2.207 -0.276 ----- 0.465 1.319 -----
RESID 13 (V): -3.290 -0.271 ----- 0.164 0.594 -----
RESID 14 (G): 8.414 ----- ----- -0.805 ----- -----
RESID 15 (K): 2.802 0.747 ----- -0.353 0.895 -----
RESID 16 (W): 4.268 -0.005 ----- -1.251 2.095 -----
RESID 17 (I): -1.412 0.190 ----- -1.141 -0.605 -----
RESID 18 (V): -0.700 -0.170 ----- 0.946 1.046 -----
RESID 19 (K): 8.237 0.241 ----- -2.199 2.343 -----
RESID 20 (E): -1.246 -0.227 ----- -0.503 1.275 -----
RESID 21 (P): ----- 0.178 ----- 0.002 2.426 -----
RESID 22 (V): 0.500 0.072 ----- -0.213 0.658 -----
RESID 23 (L): 4.934 -0.102 ----- 0.100 0.052 -----
RESID 24 (Q): -1.804 0.015 ----- -1.004 0.783 -----
RESID 25 (D): -0.366 -0.244 ----- 0.435 -0.593 -----
RESID 26 (D): -2.396 0.043 ----- -0.599 0.007 -----
RESID 27 (F): -0.237 0.007 ----- -1.470 0.433 -----
RESID 28 (V): 4.156 -0.011 ----- 0.884 0.873 -----
RESID 29 (T): 8.949 0.663 ----- 0.895 -0.814 -----
RESID 30 (C): 4.892 -0.114 ----- -0.206 -0.952 -----
RESID 31 (Y): 5.456 0.080 ----- -0.060 2.524 -----
RESID 32 (T): -1.384 0.372 ----- 0.074 0.695 -----
RESID 33 (F): -1.120 -0.071 ----- 0.433 -0.375 -----
RESID 34 (N): 0.401 0.365 ----- -0.590 0.671 -----
RESID 35 (A): 7.321 0.020 ----- -0.237 -0.536 -----
RESID 36 (D): 7.087 -0.313 ----- -0.890 -1.224 -----
RESID 37 (K): -10.301 -1.085 ----- 1.990 -5.521 -----
RESID 38 (T): -3.095 0.679 ----- -0.504 3.408 -----
RESID 39 (Y): -1.117 0.468 ----- 0.512 2.792 -----
RESID 40 (E): 0.701 0.433 ----- -0.855 0.689 -----
RESID 41 (V): 0.612 0.262 ----- -0.172 0.185 -----
RESID 42 (Y): 5.642 -0.235 ----- -0.011 2.718 -----
RESID 43 (T): 6.920 0.332 ----- 0.100 -1.804 -----
RESID 44 (G): 0.454 ----- ----- 0.293 ----- -----
RESID 45 (S): 2.445 0.455 ----- -2.209 1.051 -----
RESID 46 (P): ----- -0.052 ----- 0.761 0.175 -----
RESID 47 (L): -3.752 -0.017 ----- -1.717 -0.065 -----
RESID 48 (S): 2.239 -0.237 ----- 0.857 -1.128 -----
RESID 49 (N): 1.517 0.559 ----- 0.492 3.082 -----
RESID 50 (G): -2.692 ----- ----- -1.521 ----- -----
RESID 51 (V): 1.107 0.096 ----- 0.464 0.239 -----
RESID 52 (P): ----- 0.213 ----- 0.683 0.552 -----
RESID 53 (F): 2.619 -0.014 ----- 0.329 -0.352 -----
RESID 54 (R): 6.457 0.319 ----- 0.534 0.088 -----
RESID 55 (G): -0.954 ----- ----- -0.296 ----- -----
RESID 56 (T): 0.269 0.731 ----- 0.142 0.777 -----
RESID 57 (Y): -2.271 0.309 ----- 0.772 1.857 -----
RESID 58 (I): -2.456 -0.189 ----- -0.736 1.229 -----
RESID 59 (I): -0.157 0.281 ----- -2.162 0.311 -----
RESID 60 (S): 0.243 0.283 ----- -1.754 -0.962 -----
RESID 61 (L): 5.056 -0.180 ----- 0.637 0.180 -----
RESID 62 (D): 0.221 -0.241 ----- 0.560 -0.776 -----
RESID 63 (E): -2.970 0.051 ----- -0.729 1.518 -----
RESID 64 (K): -0.731 ----- ----- ----- ----- -----
RESID 65 (L): 0.823 0.870 ----- -1.168 3.400 -----
RESID 66 (I): 2.954 -0.128 ----- -1.180 0.638 -----
RESID 67 (K): -2.345 -0.658 ----- 0.848 -0.537 -----
RESID 68 (L): 2.031 -0.242 ----- 1.330 -2.347 -----
RESID 69 (Y): -2.720 0.762 ----- -0.639 -0.043 -----
RESID 70 (D): -1.762 -0.233 ----- -0.130 -1.297 -----
RESID 71 (K): -2.790 0.050 ----- -0.997 0.570 -----
RESID 72 (E): 0.286 -0.117 ----- -0.182 1.085 -----
RESID 73 (E): -3.627 -0.654 ----- 0.137 -0.583 -----
RESID 74 (H): 4.442 0.236 ----- -0.480 -0.822 -----
RESID 75 (C): 10.157 0.381 ----- 0.182 1.287 -----
RESID 76 (T): 9.882 -0.003 ----- -1.839 -1.000 -----
RESID 77 (E): 0.899 -0.404 ----- -0.592 0.906 -----
RESID 78 (Q): 0.088 -0.181 ----- 0.017 0.283 -----
RESID 79 (Y): -1.193 -0.102 ----- 0.090 0.231 -----
RESID 80 (H): -0.307 0.495 ----- -0.712 -1.557 -----
RESID 81 (I): 2.093 0.908 ----- -1.572 1.316 -----
RESID 82 (L): -0.738 -0.491 ----- 0.032 -0.446 -----
RESID 83 (K): -1.292 -0.464 ----- 0.401 -0.397 -----
RESID 84 (L): 7.661 -0.489 ----- -0.281 -2.627 -----
RESID 85 (T): 6.905 -0.350 ----- -1.192 0.510 -----
RESID 86 (S): -5.869 -0.062 ----- -0.715 0.173 -----
RESID 87 (K): 2.839 0.068 ----- 0.064 1.916 -----
RESID 88 (E): -1.759 0.684 ----- -0.584 2.203 -----
RESID 89 (M): -4.102 -0.151 ----- -0.861 -0.595 -----
RESID 90 (K): -1.173 0.005 ----- -0.236 3.114 -----
RESID 91 (W): -1.879 0.435 ----- -3.091 4.524 -----
RESID 92 (E): -3.078 0.662 -0.274 -3.439 1.936 -----
RESID 93 (N): 2.467 -0.039 ----- -1.316 -0.952 -----
RESID 94 (A): 12.199 0.113 ----- -1.611 1.256 -----
RESID 95 (S): 1.123 -0.312 ----- -1.354 -0.792 -----
RESID 96 (P): ----- -0.460 ----- 0.884 0.408 -----
RESID 97 (K): -0.293 0.046 ----- -0.487 -0.260 -----
RESID 98 (D): 3.331 -0.334 ----- 0.649 -1.694 -----
RESID 99 (G): -1.639 ----- ----- 0.362 ----- -----
RESID 100 (N): 0.794 0.248 0.491 -0.442 -0.026 -----
RESID 101 (S): -1.846 0.360 0.864 -2.483 1.392 -----
RESID 102 (D): 2.893 0.194 2.229 0.013 0.554 -----
RESID 103 (K): -0.851 0.456 ----- 0.403 4.876 -----
RESID 104 (R): 3.810 -0.100 -1.056 1.134 3.187 -----
RESID 105 (L): 0.800 0.991 ----- -0.598 4.163 -----
RESID 106 (E): -5.113 0.636 ----- -0.602 4.718 -----
RESID 107 (K): 9.732 -0.056 ----- -0.714 0.618 -----
RESID 108 (Y): 6.630 -0.229 ----- 0.357 1.615 -----
RESID 109 (N): -3.105 -0.185 ----- 1.191 2.448 -----
DATA CS_STAT_INFO N RMS: 4.064 ppm Count: 102 Average Difference: -1.048 +/- 3.946 ppm
DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 102 Average Difference: -0.044 +/- 0.381 ppm
DATA CS_STAT_INFO C RMS: 1.252 ppm Count: 6 Average Difference: -0.125 +/- 1.364 ppm
DATA CS_STAT_INFO CA RMS: 1.040 ppm Count: 107 Average Difference: 0.289 +/- 1.004 ppm
DATA CS_STAT_INFO CB RMS: 1.749 ppm Count: 102 Average Difference: -0.535 +/- 1.674 ppm
DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
############################################################################
For conformer 11:
Atom Original Corrected SPARTA Difference
RESID 2 (D): HA 4.520 4.520 4.663 -0.143
RESID 2 (D): CA 55.206 55.206 54.807 0.399
RESID 2 (D): CB 41.225 41.225 42.022 -0.797
RESID 3 (E): N 119.869 119.869 120.599 -0.730
RESID 3 (E): HA 4.199 4.199 4.065 0.134
RESID 3 (E): CA 57.029 57.029 57.003 0.026
RESID 3 (E): CB 29.820 29.820 28.529 1.291
RESID 4 (D): N 119.650 119.650 120.165 -0.515
RESID 4 (D): HA 4.440 4.440 4.656 -0.216
RESID 4 (D): CA 55.118 55.118 52.766 2.352
RESID 4 (D): CB 41.245 41.245 40.949 0.296
RESID 5 (D): N 119.339 119.339 118.373 0.966
RESID 5 (D): HA 4.630 4.630 4.360 0.270
RESID 5 (D): CA 53.761 53.761 55.359 -1.598
RESID 5 (D): CB 40.866 40.866 40.039 0.827
RESID 6 (K): N 121.265 121.265 117.713 3.552
RESID 6 (K): HA 4.217 4.217 4.608 -0.391
RESID 6 (K): CA 56.109 56.109 54.898 1.211
RESID 6 (K): CB 33.916 33.916 34.782 -0.866
RESID 7 (V): N 122.743 122.743 123.767 -1.024
RESID 7 (V): HA 4.051 4.051 4.171 -0.120
RESID 7 (V): CA 62.504 62.504 61.800 0.704
RESID 7 (V): CB 33.738 33.738 32.927 0.811
RESID 8 (E): N 129.254 129.254 124.442 4.812
RESID 8 (E): HA 4.604 4.604 4.595 0.009
RESID 8 (E): CA 54.083 54.083 55.456 -1.373
RESID 8 (E): CB 30.047 30.047 30.095 -0.047
RESID 9 (I): N 123.662 123.662 125.539 -1.877
RESID 9 (I): HA 3.819 3.819 3.974 -0.155
RESID 9 (I): CA 63.426 63.426 65.298 -1.872
RESID 9 (I): CB 34.840 34.840 35.101 -0.261
RESID 10 (P): HA 4.338 4.338 4.490 -0.152
RESID 10 (P): CA 65.786 65.786 64.293 1.493
RESID 10 (P): CB 31.859 31.859 31.149 0.710
RESID 11 (Q): N 112.602 112.602 117.622 -5.020
RESID 11 (Q): HA 4.222 4.222 4.361 -0.139
RESID 11 (Q): C 176.461 176.461 177.800 -1.339
RESID 11 (Q): CA 55.805 55.805 56.837 -1.032
RESID 11 (Q): CB 27.861 27.861 29.133 -1.272
RESID 12 (L): N 119.555 119.555 122.869 -3.314
RESID 12 (L): HA 3.908 3.908 4.307 -0.399
RESID 12 (L): CA 58.115 58.115 58.398 -0.283
RESID 12 (L): CB 43.303 43.303 41.218 2.084
RESID 13 (V): N 112.720 112.720 117.143 -4.423
RESID 13 (V): HA 3.752 3.752 3.998 -0.246
RESID 13 (V): CA 64.717 64.717 63.692 1.025
RESID 13 (V): CB 32.029 32.029 31.071 0.958
RESID 14 (G): N 116.042 116.042 108.722 7.320
RESID 14 (G): CA 43.751 43.751 44.873 -1.122
RESID 15 (K): N 120.788 120.788 120.161 0.627
RESID 15 (K): HA 5.185 5.185 4.471 0.714
RESID 15 (K): CA 55.797 55.797 56.605 -0.808
RESID 15 (K): CB 35.159 35.159 33.816 1.343
RESID 16 (W): N 123.983 123.983 120.781 3.202
RESID 16 (W): HA 4.915 4.915 4.917 -0.002
RESID 16 (W): CA 55.800 55.800 56.633 -0.834
RESID 16 (W): CB 34.179 34.179 32.207 1.972
RESID 17 (I): N 122.229 122.229 122.894 -0.665
RESID 17 (I): HA 4.892 4.892 4.516 0.376
RESID 17 (I): CA 58.782 58.782 60.353 -1.571
RESID 17 (I): CB 40.584 40.584 40.906 -0.322
RESID 18 (V): N 126.326 126.326 126.030 0.296
RESID 18 (V): HA 3.841 3.841 4.258 -0.417
RESID 18 (V): CA 64.643 64.643 62.653 1.990
RESID 18 (V): CB 31.568 31.568 31.314 0.254
RESID 19 (K): N 129.061 129.061 120.367 8.694
RESID 19 (K): HA 4.456 4.456 4.165 0.291
RESID 19 (K): CA 54.524 54.524 56.971 -2.447
RESID 19 (K): CB 33.173 33.173 32.251 0.922
RESID 20 (E): N 118.305 118.305 118.634 -0.329
RESID 20 (E): HA 4.390 4.390 4.634 -0.244
RESID 20 (E): CA 54.118 54.118 53.657 0.461
RESID 20 (E): CB 33.513 33.513 31.426 2.087
RESID 21 (P): HA 4.607 4.607 4.404 0.203
RESID 21 (P): CA 62.630 62.630 62.897 -0.267
RESID 21 (P): CB 34.790 34.790 32.542 2.248
RESID 22 (V): N 119.998 119.998 118.980 1.018
RESID 22 (V): HA 4.017 4.017 4.202 -0.185
RESID 22 (V): CA 62.374 62.374 60.152 2.222
RESID 22 (V): CB 32.937 32.937 34.227 -1.290
RESID 23 (L): N 128.343 128.343 125.281 3.062
RESID 23 (L): HA 4.447 4.447 4.641 -0.194
RESID 23 (L): CA 54.190 54.190 54.931 -0.741
RESID 23 (L): CB 42.828 42.828 42.791 0.037
RESID 24 (Q): N 117.971 117.971 118.067 -0.096
RESID 24 (Q): HA 4.260 4.260 4.606 -0.346
RESID 24 (Q): CA 55.598 55.598 54.879 0.719
RESID 24 (Q): CB 30.104 30.104 30.805 -0.702
RESID 25 (D): N 117.501 117.501 118.712 -1.211
RESID 25 (D): HA 4.206 4.206 4.267 -0.061
RESID 25 (D): CA 55.769 55.769 56.845 -1.076
RESID 25 (D): CB 39.962 39.962 40.226 -0.264
RESID 26 (D): N 112.782 112.782 118.418 -5.636
RESID 26 (D): HA 4.335 4.335 4.666 -0.331
RESID 26 (D): CA 55.159 55.159 53.910 1.249
RESID 26 (D): CB 39.737 39.737 43.064 -3.327
RESID 27 (F): N 118.623 118.623 123.033 -4.410
RESID 27 (F): HA 4.427 4.427 4.356 0.071
RESID 27 (F): CA 58.011 58.011 59.487 -1.476
RESID 27 (F): CB 40.533 40.533 38.371 2.162
RESID 28 (V): N 119.117 119.117 117.740 1.377
RESID 28 (V): HA 4.500 4.500 4.687 -0.187
RESID 28 (V): CA 60.900 60.900 59.865 1.035
RESID 28 (V): CB 36.175 36.175 35.118 1.057
RESID 29 (T): N 124.304 124.304 116.765 7.539
RESID 29 (T): HA 5.212 5.212 5.057 0.155
RESID 29 (T): CA 62.051 62.051 61.134 0.917
RESID 29 (T): CB 70.541 70.541 71.107 -0.566
RESID 30 (C): N 123.969 123.969 123.108 0.861
RESID 30 (C): HA 5.581 5.581 5.316 0.265
RESID 30 (C): CA 56.066 56.066 57.538 -1.472
RESID 30 (C): CB 31.010 31.010 29.622 1.388
RESID 31 (Y): N 125.131 125.131 125.912 -0.781
RESID 31 (Y): HA 5.165 5.165 4.814 0.351
RESID 31 (Y): CA 57.270 57.270 58.082 -0.812
RESID 31 (Y): CB 43.631 43.631 40.248 3.384
RESID 32 (T): N 118.682 118.682 117.715 0.967
RESID 32 (T): HA 5.122 5.122 4.789 0.333
RESID 32 (T): CA 61.828 61.828 61.534 0.294
RESID 32 (T): CB 70.848 70.848 69.466 1.382
RESID 33 (F): N 123.161 123.161 126.927 -3.766
RESID 33 (F): HA 4.844 4.844 4.657 0.187
RESID 33 (F): CA 57.983 57.983 58.530 -0.547
RESID 33 (F): CB 40.905 40.905 39.835 1.070
RESID 34 (N): N 119.699 119.699 118.205 1.494
RESID 34 (N): HA 5.355 5.355 5.055 0.300
RESID 34 (N): CA 52.483 52.483 52.508 -0.025
RESID 34 (N): CB 41.443 41.443 41.313 0.130
RESID 35 (A): N 128.044 128.044 121.324 6.720
RESID 35 (A): HA 4.167 4.167 4.294 -0.127
RESID 35 (A): CA 54.814 54.814 54.978 -0.164
RESID 35 (A): CB 18.405 18.405 19.306 -0.901
RESID 36 (D): N 116.944 116.944 111.967 4.977
RESID 36 (D): HA 4.437 4.437 4.751 -0.314
RESID 36 (D): CA 53.395 53.395 54.261 -0.866
RESID 36 (D): CB 39.512 39.512 39.786 -0.274
RESID 37 (K): N 108.202 108.202 121.476 -13.274
RESID 37 (K): HA 3.264 3.264 4.497 -1.233
RESID 37 (K): CA 59.074 59.074 57.260 1.815
RESID 37 (K): CB 27.597 27.597 33.163 -5.566
RESID 38 (T): N 107.877 107.877 109.302 -1.425
RESID 38 (T): HA 5.403 5.403 4.771 0.632
RESID 38 (T): CA 61.011 61.011 60.734 0.277
RESID 38 (T): CB 72.829 72.829 71.508 1.321
RESID 39 (Y): N 117.837 117.837 116.282 1.555
RESID 39 (Y): HA 5.714 5.714 5.295 0.419
RESID 39 (Y): CA 55.742 55.742 56.116 -0.374
RESID 39 (Y): CB 43.579 43.579 41.160 2.419
RESID 40 (E): N 118.677 118.677 117.634 1.043
RESID 40 (E): HA 5.253 5.253 5.005 0.248
RESID 40 (E): CA 54.059 54.059 54.506 -0.447
RESID 40 (E): CB 34.955 34.955 34.545 0.410
RESID 41 (V): N 121.838 121.838 120.114 1.724
RESID 41 (V): HA 5.159 5.159 4.976 0.183
RESID 41 (V): CA 59.540 59.540 59.510 0.030
RESID 41 (V): CB 35.324 35.324 36.242 -0.918
RESID 42 (Y): N 126.740 126.740 120.485 6.255
RESID 42 (Y): HA 4.815 4.815 4.988 -0.173
RESID 42 (Y): CA 56.841 56.841 55.849 0.992
RESID 42 (Y): CB 42.293 42.293 40.430 1.863
RESID 43 (T): N 122.111 122.111 117.545 4.566
RESID 43 (T): HA 5.126 5.126 5.043 0.083
RESID 43 (T): CA 60.915 60.915 61.366 -0.451
RESID 43 (T): CB 70.667 70.667 71.696 -1.029
RESID 44 (G): N 112.123 112.123 116.407 -4.284
RESID 44 (G): CA 45.038 45.038 45.450 -0.412
RESID 45 (S): N 118.181 118.181 118.107 0.074
RESID 45 (S): HA 4.736 4.736 5.057 -0.321
RESID 45 (S): CA 55.721 55.721 55.400 0.321
RESID 45 (S): CB 64.234 64.234 64.764 -0.530
RESID 46 (P): HA 4.278 4.278 4.474 -0.196
RESID 46 (P): CA 64.903 64.903 64.085 0.818
RESID 46 (P): CB 32.100 32.100 32.106 -0.006
RESID 47 (L): N 115.053 115.053 118.177 -3.124
RESID 47 (L): HA 4.276 4.276 4.433 -0.157
RESID 47 (L): CA 54.820 54.820 54.951 -0.131
RESID 47 (L): CB 42.497 42.497 43.303 -0.806
RESID 48 (S): N 114.930 114.930 111.938 2.992
RESID 48 (S): HA 4.418 4.418 4.547 -0.129
RESID 48 (S): CA 57.896 57.896 56.787 1.109
RESID 48 (S): CB 64.328 64.328 64.781 -0.453
RESID 49 (N): N 121.801 121.801 120.394 1.407
RESID 49 (N): HA 4.683 4.683 4.581 0.102
RESID 49 (N): CA 53.247 53.247 54.121 -0.874
RESID 49 (N): CB 39.147 39.147 37.785 1.362
RESID 50 (G): N 108.685 108.685 111.407 -2.722
RESID 50 (G): CA 45.049 45.049 45.678 -0.629
RESID 51 (V): N 121.162 121.162 123.260 -2.098
RESID 51 (V): HA 4.394 4.394 4.455 -0.061
RESID 51 (V): CA 59.658 59.658 59.486 0.172
RESID 51 (V): CB 33.484 33.484 32.510 0.974
RESID 52 (P): HA 4.661 4.661 4.623 0.038
RESID 52 (P): CA 62.893 62.893 62.485 0.408
RESID 52 (P): CB 32.896 32.896 32.482 0.414
RESID 53 (F): N 123.537 123.537 119.627 3.910
RESID 53 (F): HA 4.578 4.578 4.904 -0.326
RESID 53 (F): CA 57.762 57.762 57.050 0.712
RESID 53 (F): CB 40.652 40.652 43.265 -2.613
RESID 54 (R): N 124.570 124.570 119.671 4.899
RESID 54 (R): HA 4.894 4.894 3.998 0.896
RESID 54 (R): CA 54.601 54.601 54.373 0.228
RESID 54 (R): CB 33.401 33.401 32.852 0.549
RESID 55 (G): N 107.998 107.998 106.069 1.929
RESID 55 (G): CA 45.542 45.542 45.906 -0.364
RESID 56 (T): N 114.021 114.021 115.251 -1.230
RESID 56 (T): HA 5.777 5.777 5.008 0.769
RESID 56 (T): CA 60.409 60.409 60.289 0.120
RESID 56 (T): CB 72.641 72.641 71.463 1.178
RESID 57 (Y): N 115.684 115.684 121.720 -6.036
RESID 57 (Y): HA 6.256 6.256 5.664 0.592
RESID 57 (Y): CA 55.645 55.645 55.874 -0.229
RESID 57 (Y): CB 43.352 43.352 40.951 2.401
RESID 58 (I): N 118.048 118.048 120.822 -2.774
RESID 58 (I): HA 4.355 4.355 4.352 0.003
RESID 58 (I): CA 60.009 60.009 60.091 -0.082
RESID 58 (I): CB 42.925 42.925 41.939 0.986
RESID 59 (I): N 124.887 124.887 123.902 0.985
RESID 59 (I): HA 5.004 5.004 4.462 0.542
RESID 59 (I): CA 58.275 58.275 58.970 -0.695
RESID 59 (I): CB 40.709 40.709 39.302 1.407
RESID 60 (S): N 122.768 122.768 118.113 4.655
RESID 60 (S): HA 4.835 4.835 4.301 0.534
RESID 60 (S): CA 55.735 55.735 58.810 -3.075
RESID 60 (S): CB 63.250 63.250 63.644 -0.394
RESID 61 (L): N 129.303 129.303 121.753 7.550
RESID 61 (L): HA 3.846 3.846 4.642 -0.796
RESID 61 (L): CA 58.659 58.659 55.392 3.268
RESID 61 (L): CB 41.962 41.962 42.409 -0.447
RESID 62 (D): N 118.454 118.454 118.968 -0.514
RESID 62 (D): HA 4.303 4.303 4.637 -0.334
RESID 62 (D): CA 57.114 57.114 54.504 2.610
RESID 62 (D): CB 40.178 40.178 41.440 -1.262
RESID 63 (E): N 115.083 115.083 119.425 -4.342
RESID 63 (E): HA 4.231 4.231 4.433 -0.202
RESID 63 (E): CA 55.915 55.915 56.459 -0.544
RESID 63 (E): CB 31.398 31.398 30.345 1.053
RESID 64 (K): N 117.578 117.578 119.896 -2.318
RESID 65 (L): N 119.527 119.527 111.949 7.578
RESID 65 (L): HA 5.150 5.150 4.336 0.814
RESID 65 (L): CA 53.355 53.355 53.227 0.128
RESID 65 (L): CB 47.627 47.627 44.005 3.622
RESID 66 (I): N 123.527 123.527 120.454 3.073
RESID 66 (I): HA 5.003 5.003 4.502 0.501
RESID 66 (I): CA 58.348 58.348 61.339 -2.991
RESID 66 (I): CB 42.093 42.093 38.894 3.199
RESID 67 (K): N 125.168 125.168 127.883 -2.715
RESID 67 (K): HA 4.407 4.407 4.803 -0.396
RESID 67 (K): CA 55.282 55.282 54.388 0.894
RESID 67 (K): CB 36.248 36.248 36.715 -0.467
RESID 68 (L): N 123.218 123.218 121.610 1.608
RESID 68 (L): HA 4.798 4.798 4.841 -0.043
RESID 68 (L): CA 54.830 54.830 53.040 1.790
RESID 68 (L): CB 40.826 40.826 42.846 -2.020
RESID 69 (Y): N 119.751 119.751 121.647 -1.896
RESID 69 (Y): HA 5.424 5.424 4.760 0.664
RESID 69 (Y): CA 57.166 57.166 56.915 0.251
RESID 69 (Y): CB 42.319 42.319 41.956 0.363
RESID 70 (D): N 120.335 120.335 118.414 1.921
RESID 70 (D): HA 5.042 5.042 5.270 -0.228
RESID 70 (D): CA 52.428 52.428 51.836 0.592
RESID 70 (D): CB 42.210 42.210 44.189 -1.979
RESID 71 (K): N 117.975 117.975 118.463 -0.488
RESID 71 (K): HA 4.205 4.205 4.141 0.064
RESID 71 (K): CA 58.189 58.189 58.788 -0.599
RESID 71 (K): CB 32.224 32.224 31.403 0.821
RESID 72 (E): N 119.779 119.779 118.109 1.670
RESID 72 (E): HA 4.276 4.276 4.487 -0.211
RESID 72 (E): CA 55.823 55.823 55.878 -0.055
RESID 72 (E): CB 29.639 29.639 29.912 -0.273
RESID 73 (E): N 112.572 112.572 116.761 -4.189
RESID 73 (E): HA 3.606 3.606 4.277 -0.671
RESID 73 (E): CA 58.091 58.091 57.745 0.346
RESID 73 (E): CB 26.900 26.900 27.075 -0.175
RESID 74 (H): N 118.561 118.561 114.512 4.049
RESID 74 (H): HA 4.872 4.872 4.833 0.039
RESID 74 (H): CA 54.491 54.491 54.979 -0.488
RESID 74 (H): CB 28.650 28.650 31.248 -2.598
RESID 75 (C): N 126.459 126.459 120.830 5.629
RESID 75 (C): HA 4.050 4.050 3.695 0.355
RESID 75 (C): CA 58.539 58.539 59.824 -1.285
RESID 75 (C): CB 26.305 26.305 27.115 -0.810
RESID 76 (T): N 123.868 123.868 119.131 4.737
RESID 76 (T): HA 4.115 4.115 4.187 -0.072
RESID 76 (T): CA 62.701 62.701 63.540 -0.839
RESID 76 (T): CB 68.451 68.451 69.736 -1.285
RESID 77 (E): N 120.185 120.185 118.731 1.454
RESID 77 (E): HA 4.175 4.175 4.484 -0.309
RESID 77 (E): CA 54.697 54.697 54.895 -0.198
RESID 77 (E): CB 34.100 34.100 33.622 0.478
RESID 78 (Q): N 118.401 118.401 117.238 1.163
RESID 78 (Q): HA 4.697 4.697 4.854 -0.157
RESID 78 (Q): CA 53.933 53.933 53.925 0.008
RESID 78 (Q): CB 31.842 31.842 32.109 -0.267
RESID 79 (Y): N 116.069 116.069 116.277 -0.208
RESID 79 (Y): HA 4.850 4.850 5.049 -0.199
RESID 79 (Y): CA 55.999 55.999 55.510 0.489
RESID 79 (Y): CB 41.813 41.813 39.388 2.425
RESID 80 (H): N 119.747 119.747 120.321 -0.574
RESID 80 (H): HA 5.173 5.173 4.473 0.700
RESID 80 (H): CA 55.121 55.121 55.545 -0.424
RESID 80 (H): CB 29.720 29.720 32.008 -2.288
RESID 81 (I): N 126.268 126.268 125.147 1.121
RESID 81 (I): HA 4.220 4.220 3.826 0.394
RESID 81 (I): CA 61.739 61.739 61.508 0.231
RESID 81 (I): CB 38.354 38.354 36.803 1.551
RESID 82 (L): N 127.552 127.552 129.543 -1.991
RESID 82 (L): HA 4.094 4.094 4.120 -0.026
RESID 82 (L): CA 55.392 55.392 57.417 -2.025
RESID 82 (L): CB 43.115 43.115 42.247 0.868
RESID 83 (K): N 115.809 115.809 114.053 1.756
RESID 83 (K): HA 4.200 4.200 4.601 -0.401
RESID 83 (K): CA 55.693 55.693 55.242 0.451
RESID 83 (K): CB 36.922 36.922 37.087 -0.165
RESID 84 (L): N 129.953 129.953 121.165 8.788
RESID 84 (L): HA 4.834 4.834 5.283 -0.449
RESID 84 (L): CA 53.614 53.614 54.223 -0.609
RESID 84 (L): CB 43.767 43.767 45.874 -2.107
RESID 85 (T): N 119.648 119.648 115.057 4.591
RESID 85 (T): HA 4.897 4.897 4.912 -0.015
RESID 85 (T): CA 58.717 58.717 59.327 -0.610
RESID 85 (T): CB 72.356 72.356 71.622 0.734
RESID 86 (S): N 108.790 108.790 113.731 -4.941
RESID 86 (S): HA 4.165 4.165 4.325 -0.160
RESID 86 (S): CA 60.370 60.370 61.337 -0.967
RESID 86 (S): CB 63.258 63.258 63.324 -0.066
RESID 87 (K): N 116.161 116.161 114.380 1.781
RESID 87 (K): HA 4.514 4.514 4.412 0.102
RESID 87 (K): CA 56.479 56.479 56.289 0.190
RESID 87 (K): CB 36.364 36.364 34.596 1.768
RESID 88 (E): N 119.485 119.485 120.947 -1.462
RESID 88 (E): HA 5.463 5.463 4.899 0.564
RESID 88 (E): CA 55.595 55.595 55.267 0.328
RESID 88 (E): CB 35.601 35.601 33.557 2.044
RESID 89 (M): N 122.595 122.595 122.098 0.497
RESID 89 (M): HA 4.940 4.940 4.978 -0.038
RESID 89 (M): CA 53.785 53.785 54.350 -0.565
RESID 89 (M): CB 36.210 36.210 36.511 -0.301
RESID 90 (K): N 124.449 124.449 124.543 -0.094
RESID 90 (K): HA 4.795 4.795 4.782 0.013
RESID 90 (K): CA 55.353 55.353 55.971 -0.618
RESID 90 (K): CB 36.763 36.763 34.903 1.860
RESID 91 (W): N 125.457 125.457 127.821 -2.364
RESID 91 (W): HA 5.514 5.514 5.190 0.324
RESID 91 (W): CA 52.510 52.510 55.414 -2.904
RESID 91 (W): CB 34.752 34.752 30.624 4.128
RESID 92 (E): N 123.111 123.111 124.643 -1.532
RESID 92 (E): HA 4.875 4.875 4.621 0.254
RESID 92 (E): C 176.109 176.109 177.384 -1.275
RESID 92 (E): CA 53.610 53.610 56.344 -2.735
RESID 92 (E): CB 33.384 33.384 31.452 1.932
RESID 93 (N): N 126.757 126.757 126.812 -0.055
RESID 93 (N): HA 4.403 4.403 4.450 -0.047
RESID 93 (N): CA 54.992 54.992 56.816 -1.824
RESID 93 (N): CB 37.603 37.603 38.652 -1.049
RESID 94 (A): N 130.509 130.509 119.871 10.638
RESID 94 (A): HA 4.205 4.205 4.051 0.154
RESID 94 (A): CA 52.062 52.062 53.812 -1.750
RESID 94 (A): CB 19.010 19.010 17.506 1.504
RESID 95 (S): N 114.601 114.601 113.597 1.004
RESID 95 (S): HA 4.545 4.545 4.845 -0.300
RESID 95 (S): CA 54.544 54.544 54.319 0.224
RESID 95 (S): CB 63.081 63.081 63.665 -0.584
RESID 96 (P): HA 4.304 4.304 4.435 -0.131
RESID 96 (P): CA 64.589 64.589 64.195 0.394
RESID 96 (P): CB 32.258 32.258 31.693 0.565
RESID 97 (K): N 118.117 118.117 117.851 0.266
RESID 97 (K): HA 4.148 4.148 4.306 -0.158
RESID 97 (K): CA 57.447 57.447 57.524 -0.077
RESID 97 (K): CB 31.991 31.991 32.635 -0.644
RESID 98 (D): N 119.820 119.820 117.617 2.203
RESID 98 (D): HA 4.325 4.325 4.498 -0.173
RESID 98 (D): CA 54.598 54.598 55.646 -1.048
RESID 98 (D): CB 40.782 40.782 42.009 -1.227
RESID 99 (G): N 107.593 107.593 108.156 -0.563
RESID 99 (G): CA 45.636 45.636 45.040 0.596
RESID 100 (N): N 119.859 119.859 119.131 0.728
RESID 100 (N): HA 4.720 4.720 5.444 -0.724
RESID 100 (N): C 175.832 175.832 174.113 1.719
RESID 100 (N): CA 53.853 53.853 51.863 1.990
RESID 100 (N): CB 38.772 38.772 42.623 -3.851
RESID 101 (S): N 117.380 117.380 115.063 2.317
RESID 101 (S): HA 4.533 4.533 4.675 -0.142
RESID 101 (S): C 175.075 175.075 173.074 2.001
RESID 101 (S): CA 57.658 57.658 57.808 -0.150
RESID 101 (S): CB 64.927 64.927 66.454 -1.528
RESID 102 (D): N 123.193 123.193 125.658 -2.465
RESID 102 (D): HA 4.606 4.606 4.955 -0.349
RESID 102 (D): C 177.297 177.297 176.088 1.209
RESID 102 (D): CA 55.558 55.558 53.282 2.276
RESID 102 (D): CB 40.668 40.668 40.796 -0.128
RESID 103 (K): N 117.188 117.188 120.260 -3.072
RESID 103 (K): HA 5.397 5.397 4.910 0.487
RESID 103 (K): CA 55.561 55.561 54.321 1.240
RESID 103 (K): CB 39.951 39.951 34.281 5.670
RESID 104 (R): N 122.088 122.088 119.228 2.860
RESID 104 (R): HA 4.808 4.808 4.837 -0.029
RESID 104 (R): C 174.517 174.517 175.508 -0.991
RESID 104 (R): CA 55.684 55.684 55.234 0.450
RESID 104 (R): CB 33.949 33.949 31.005 2.944
RESID 105 (L): N 126.226 126.226 123.679 2.547
RESID 105 (L): HA 5.489 5.489 4.499 0.990
RESID 105 (L): CA 55.142 55.142 55.269 -0.127
RESID 105 (L): CB 45.852 45.852 42.658 3.194
RESID 106 (E): N 120.408 120.408 123.489 -3.081
RESID 106 (E): HA 5.345 5.345 5.037 0.308
RESID 106 (E): CA 54.248 54.248 55.280 -1.032
RESID 106 (E): CB 34.552 34.552 30.486 4.066
RESID 107 (K): N 127.864 127.864 120.738 7.126
RESID 107 (K): HA 3.474 3.474 3.187 0.287
RESID 107 (K): CA 56.904 56.904 57.518 -0.614
RESID 107 (K): CB 32.373 32.373 32.386 -0.013
RESID 108 (Y): N 127.870 127.870 120.643 7.227
RESID 108 (Y): HA 4.441 4.441 4.577 -0.136
RESID 108 (Y): CA 57.519 57.519 56.753 0.766
RESID 108 (Y): CB 40.123 40.123 38.754 1.369
RESID 109 (N): N 123.534 123.534 126.172 -2.638
RESID 109 (N): HA 4.576 4.576 4.389 0.187
RESID 109 (N): CA 53.020 53.020 53.800 -0.780
RESID 109 (N): CB 40.596 40.596 37.684 2.912
N HA C CA CB H
RESID 3 (E): -0.730 0.134 ----- 0.026 1.291 -----
RESID 4 (D): -0.515 -0.216 ----- 2.352 0.296 -----
RESID 5 (D): 0.966 0.270 ----- -1.598 0.827 -----
RESID 6 (K): 3.552 -0.391 ----- 1.211 -0.866 -----
RESID 7 (V): -1.024 -0.120 ----- 0.704 0.811 -----
RESID 8 (E): 4.812 0.009 ----- -1.373 -0.047 -----
RESID 9 (I): -1.877 -0.155 ----- -1.872 -0.261 -----
RESID 10 (P): ----- -0.152 ----- 1.493 0.710 -----
RESID 11 (Q): -5.020 -0.139 -1.339 -1.032 -1.272 -----
RESID 12 (L): -3.314 -0.399 ----- -0.283 2.084 -----
RESID 13 (V): -4.423 -0.246 ----- 1.025 0.958 -----
RESID 14 (G): 7.320 ----- ----- -1.122 ----- -----
RESID 15 (K): 0.627 0.714 ----- -0.808 1.343 -----
RESID 16 (W): 3.202 -0.002 ----- -0.834 1.972 -----
RESID 17 (I): -0.665 0.376 ----- -1.571 -0.322 -----
RESID 18 (V): 0.296 -0.417 ----- 1.990 0.254 -----
RESID 19 (K): 8.694 0.291 ----- -2.447 0.922 -----
RESID 20 (E): -0.329 -0.244 ----- 0.461 2.087 -----
RESID 21 (P): ----- 0.203 ----- -0.267 2.248 -----
RESID 22 (V): 1.018 -0.185 ----- 2.222 -1.290 -----
RESID 23 (L): 3.062 -0.194 ----- -0.741 0.037 -----
RESID 24 (Q): -0.096 -0.346 ----- 0.719 -0.702 -----
RESID 25 (D): -1.211 -0.061 ----- -1.076 -0.264 -----
RESID 26 (D): -5.636 -0.331 ----- 1.249 -3.327 -----
RESID 27 (F): -4.410 0.071 ----- -1.476 2.162 -----
RESID 28 (V): 1.377 -0.187 ----- 1.035 1.057 -----
RESID 29 (T): 7.539 0.155 ----- 0.917 -0.566 -----
RESID 30 (C): 0.861 0.265 ----- -1.472 1.388 -----
RESID 31 (Y): -0.781 0.351 ----- -0.812 3.384 -----
RESID 32 (T): 0.967 0.333 ----- 0.294 1.382 -----
RESID 33 (F): -3.766 0.187 ----- -0.547 1.070 -----
RESID 34 (N): 1.494 0.300 ----- -0.025 0.130 -----
RESID 35 (A): 6.720 -0.127 ----- -0.164 -0.901 -----
RESID 36 (D): 4.977 -0.314 ----- -0.866 -0.274 -----
RESID 37 (K): -13.274 -1.233 ----- 1.815 -5.566 -----
RESID 38 (T): -1.425 0.632 ----- 0.277 1.321 -----
RESID 39 (Y): 1.555 0.419 ----- -0.374 2.419 -----
RESID 40 (E): 1.043 0.248 ----- -0.447 0.410 -----
RESID 41 (V): 1.724 0.183 ----- 0.030 -0.918 -----
RESID 42 (Y): 6.255 -0.173 ----- 0.992 1.863 -----
RESID 43 (T): 4.566 0.083 ----- -0.451 -1.029 -----
RESID 44 (G): -4.284 ----- ----- -0.412 ----- -----
RESID 45 (S): 0.074 -0.321 ----- 0.321 -0.530 -----
RESID 46 (P): ----- -0.196 ----- 0.818 -0.006 -----
RESID 47 (L): -3.124 -0.157 ----- -0.131 -0.806 -----
RESID 48 (S): 2.992 -0.129 ----- 1.109 -0.453 -----
RESID 49 (N): 1.407 0.102 ----- -0.874 1.362 -----
RESID 50 (G): -2.722 ----- ----- -0.629 ----- -----
RESID 51 (V): -2.098 -0.061 ----- 0.172 0.974 -----
RESID 52 (P): ----- 0.038 ----- 0.408 0.414 -----
RESID 53 (F): 3.910 -0.326 ----- 0.712 -2.613 -----
RESID 54 (R): 4.899 0.896 ----- 0.228 0.549 -----
RESID 55 (G): 1.929 ----- ----- -0.364 ----- -----
RESID 56 (T): -1.230 0.769 ----- 0.120 1.178 -----
RESID 57 (Y): -6.036 0.592 ----- -0.229 2.401 -----
RESID 58 (I): -2.774 0.003 ----- -0.082 0.986 -----
RESID 59 (I): 0.985 0.542 ----- -0.695 1.407 -----
RESID 60 (S): 4.655 0.534 ----- -3.075 -0.394 -----
RESID 61 (L): 7.550 -0.796 ----- 3.268 -0.447 -----
RESID 62 (D): -0.514 -0.334 ----- 2.610 -1.262 -----
RESID 63 (E): -4.342 -0.202 ----- -0.544 1.053 -----
RESID 64 (K): -2.318 ----- ----- ----- ----- -----
RESID 65 (L): 7.578 0.814 ----- 0.128 3.622 -----
RESID 66 (I): 3.073 0.501 ----- -2.991 3.199 -----
RESID 67 (K): -2.715 -0.396 ----- 0.894 -0.467 -----
RESID 68 (L): 1.608 -0.043 ----- 1.790 -2.020 -----
RESID 69 (Y): -1.896 0.664 ----- 0.251 0.363 -----
RESID 70 (D): 1.921 -0.228 ----- 0.592 -1.979 -----
RESID 71 (K): -0.488 0.064 ----- -0.599 0.821 -----
RESID 72 (E): 1.670 -0.211 ----- -0.055 -0.273 -----
RESID 73 (E): -4.189 -0.671 ----- 0.346 -0.175 -----
RESID 74 (H): 4.049 0.039 ----- -0.488 -2.598 -----
RESID 75 (C): 5.629 0.355 ----- -1.285 -0.810 -----
RESID 76 (T): 4.737 -0.072 ----- -0.839 -1.285 -----
RESID 77 (E): 1.454 -0.309 ----- -0.198 0.478 -----
RESID 78 (Q): 1.163 -0.157 ----- 0.008 -0.267 -----
RESID 79 (Y): -0.208 -0.199 ----- 0.489 2.425 -----
RESID 80 (H): -0.574 0.700 ----- -0.424 -2.288 -----
RESID 81 (I): 1.121 0.394 ----- 0.231 1.551 -----
RESID 82 (L): -1.991 -0.026 ----- -2.025 0.868 -----
RESID 83 (K): 1.756 -0.401 ----- 0.451 -0.165 -----
RESID 84 (L): 8.788 -0.449 ----- -0.609 -2.107 -----
RESID 85 (T): 4.591 -0.015 ----- -0.610 0.734 -----
RESID 86 (S): -4.941 -0.160 ----- -0.967 -0.066 -----
RESID 87 (K): 1.781 0.102 ----- 0.190 1.768 -----
RESID 88 (E): -1.462 0.564 ----- 0.328 2.044 -----
RESID 89 (M): 0.497 -0.038 ----- -0.565 -0.301 -----
RESID 90 (K): -0.094 0.013 ----- -0.618 1.860 -----
RESID 91 (W): -2.364 0.324 ----- -2.904 4.128 -----
RESID 92 (E): -1.532 0.254 -1.275 -2.735 1.932 -----
RESID 93 (N): -0.055 -0.047 ----- -1.824 -1.049 -----
RESID 94 (A): 10.638 0.154 ----- -1.750 1.504 -----
RESID 95 (S): 1.004 -0.300 ----- 0.224 -0.584 -----
RESID 96 (P): ----- -0.131 ----- 0.394 0.565 -----
RESID 97 (K): 0.266 -0.158 ----- -0.077 -0.644 -----
RESID 98 (D): 2.203 -0.173 ----- -1.048 -1.227 -----
RESID 99 (G): -0.563 ----- ----- 0.596 ----- -----
RESID 100 (N): 0.728 -0.724 1.719 1.990 -3.851 -----
RESID 101 (S): 2.317 -0.142 2.001 -0.150 -1.528 -----
RESID 102 (D): -2.465 -0.349 1.209 2.276 -0.128 -----
RESID 103 (K): -3.072 0.487 ----- 1.240 5.670 -----
RESID 104 (R): 2.860 -0.029 -0.991 0.450 2.944 -----
RESID 105 (L): 2.547 0.990 ----- -0.127 3.194 -----
RESID 106 (E): -3.081 0.308 ----- -1.032 4.066 -----
RESID 107 (K): 7.126 0.287 ----- -0.614 -0.013 -----
RESID 108 (Y): 7.227 -0.136 ----- 0.766 1.369 -----
RESID 109 (N): -2.638 0.187 ----- -0.780 2.912 -----
DATA CS_STAT_INFO N RMS: 3.880 ppm Count: 102 Average Difference: -0.756 +/- 3.825 ppm
DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 102 Average Difference: -0.020 +/- 0.377 ppm
DATA CS_STAT_INFO C RMS: 1.462 ppm Count: 6 Average Difference: -0.221 +/- 1.583 ppm
DATA CS_STAT_INFO CA RMS: 1.186 ppm Count: 107 Average Difference: 0.107 +/- 1.186 ppm
DATA CS_STAT_INFO CB RMS: 1.791 ppm Count: 102 Average Difference: -0.412 +/- 1.751 ppm
DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
############################################################################
For conformer 12:
Atom Original Corrected SPARTA Difference
RESID 2 (D): HA 4.520 4.520 4.420 0.100
RESID 2 (D): CA 55.206 55.206 55.261 -0.055
RESID 2 (D): CB 41.225 41.225 41.309 -0.084
RESID 3 (E): N 119.869 119.869 120.271 -0.402
RESID 3 (E): HA 4.199 4.199 4.535 -0.336
RESID 3 (E): CA 57.029 57.029 56.455 0.574
RESID 3 (E): CB 29.820 29.820 30.089 -0.269
RESID 4 (D): N 119.650 119.650 120.335 -0.685
RESID 4 (D): HA 4.440 4.440 4.841 -0.401
RESID 4 (D): CA 55.118 55.118 54.405 0.713
RESID 4 (D): CB 41.245 41.245 41.916 -0.671
RESID 5 (D): N 119.339 119.339 120.201 -0.862
RESID 5 (D): HA 4.630 4.630 4.785 -0.155
RESID 5 (D): CA 53.761 53.761 53.421 0.340
RESID 5 (D): CB 40.866 40.866 40.863 0.003
RESID 6 (K): N 121.265 121.265 117.948 3.317
RESID 6 (K): HA 4.217 4.217 4.567 -0.350
RESID 6 (K): CA 56.109 56.109 55.085 1.024
RESID 6 (K): CB 33.916 33.916 36.340 -2.424
RESID 7 (V): N 122.743 122.743 122.180 0.563
RESID 7 (V): HA 4.051 4.051 4.046 0.005
RESID 7 (V): CA 62.504 62.504 62.779 -0.275
RESID 7 (V): CB 33.738 33.738 31.378 2.360
RESID 8 (E): N 129.254 129.254 128.085 1.169
RESID 8 (E): HA 4.604 4.604 4.599 0.005
RESID 8 (E): CA 54.083 54.083 54.487 -0.404
RESID 8 (E): CB 30.047 30.047 32.144 -2.097
RESID 9 (I): N 123.662 123.662 124.038 -0.376
RESID 9 (I): HA 3.819 3.819 3.987 -0.168
RESID 9 (I): CA 63.426 63.426 65.632 -2.206
RESID 9 (I): CB 34.840 34.840 36.011 -1.171
RESID 10 (P): HA 4.338 4.338 4.338 0.000
RESID 10 (P): CA 65.786 65.786 65.096 0.690
RESID 10 (P): CB 31.859 31.859 31.268 0.591
RESID 11 (Q): N 112.602 112.602 116.653 -4.051
RESID 11 (Q): HA 4.222 4.222 4.287 -0.065
RESID 11 (Q): C 176.461 176.461 178.031 -1.570
RESID 11 (Q): CA 55.805 55.805 57.482 -1.677
RESID 11 (Q): CB 27.861 27.861 27.619 0.242
RESID 12 (L): N 119.555 119.555 121.330 -1.775
RESID 12 (L): HA 3.908 3.908 4.174 -0.266
RESID 12 (L): CA 58.115 58.115 57.663 0.452
RESID 12 (L): CB 43.303 43.303 42.073 1.230
RESID 13 (V): N 112.720 112.720 115.846 -3.126
RESID 13 (V): HA 3.752 3.752 3.971 -0.219
RESID 13 (V): CA 64.717 64.717 64.768 -0.051
RESID 13 (V): CB 32.029 32.029 30.812 1.217
RESID 14 (G): N 116.042 116.042 106.392 9.650
RESID 14 (G): CA 43.751 43.751 44.357 -0.606
RESID 15 (K): N 120.788 120.788 118.240 2.548
RESID 15 (K): HA 5.185 5.185 4.860 0.325
RESID 15 (K): CA 55.797 55.797 54.660 1.137
RESID 15 (K): CB 35.159 35.159 34.931 0.229
RESID 16 (W): N 123.983 123.983 121.458 2.525
RESID 16 (W): HA 4.915 4.915 4.943 -0.028
RESID 16 (W): CA 55.800 55.800 56.726 -0.926
RESID 16 (W): CB 34.179 34.179 31.927 2.252
RESID 17 (I): N 122.229 122.229 123.766 -1.537
RESID 17 (I): HA 4.892 4.892 4.728 0.164
RESID 17 (I): CA 58.782 58.782 60.726 -1.944
RESID 17 (I): CB 40.584 40.584 40.309 0.275
RESID 18 (V): N 126.326 126.326 127.232 -0.906
RESID 18 (V): HA 3.841 3.841 3.824 0.017
RESID 18 (V): CA 64.643 64.643 64.138 0.505
RESID 18 (V): CB 31.568 31.568 31.177 0.392
RESID 19 (K): N 129.061 129.061 117.780 11.281
RESID 19 (K): HA 4.456 4.456 4.156 0.300
RESID 19 (K): CA 54.524 54.524 56.718 -2.194
RESID 19 (K): CB 33.173 33.173 30.658 2.515
RESID 20 (E): N 118.305 118.305 120.787 -2.482
RESID 20 (E): HA 4.390 4.390 4.798 -0.408
RESID 20 (E): CA 54.118 54.118 53.259 0.859
RESID 20 (E): CB 33.513 33.513 30.898 2.615
RESID 21 (P): HA 4.607 4.607 4.483 0.124
RESID 21 (P): CA 62.630 62.630 62.477 0.152
RESID 21 (P): CB 34.790 34.790 32.743 2.047
RESID 22 (V): N 119.998 119.998 119.908 0.090
RESID 22 (V): HA 4.017 4.017 3.977 0.040
RESID 22 (V): CA 62.374 62.374 62.902 -0.528
RESID 22 (V): CB 32.937 32.937 31.912 1.025
RESID 23 (L): N 128.343 128.343 127.663 0.680
RESID 23 (L): HA 4.447 4.447 4.666 -0.219
RESID 23 (L): CA 54.190 54.190 54.193 -0.003
RESID 23 (L): CB 42.828 42.828 42.671 0.157
RESID 24 (Q): N 117.971 117.971 117.291 0.680
RESID 24 (Q): HA 4.260 4.260 4.458 -0.198
RESID 24 (Q): CA 55.598 55.598 55.069 0.529
RESID 24 (Q): CB 30.104 30.104 30.358 -0.254
RESID 25 (D): N 117.501 117.501 119.054 -1.553
RESID 25 (D): HA 4.206 4.206 4.314 -0.108
RESID 25 (D): CA 55.769 55.769 55.175 0.594
RESID 25 (D): CB 39.962 39.962 39.972 -0.010
RESID 26 (D): N 112.782 112.782 114.190 -1.408
RESID 26 (D): HA 4.335 4.335 4.352 -0.017
RESID 26 (D): CA 55.159 55.159 55.479 -0.320
RESID 26 (D): CB 39.737 39.737 40.429 -0.693
RESID 27 (F): N 118.623 118.623 119.747 -1.124
RESID 27 (F): HA 4.427 4.427 4.314 0.113
RESID 27 (F): CA 58.011 58.011 58.797 -0.786
RESID 27 (F): CB 40.533 40.533 39.051 1.482
RESID 28 (V): N 119.117 119.117 117.133 1.984
RESID 28 (V): HA 4.500 4.500 4.614 -0.114
RESID 28 (V): CA 60.900 60.900 60.177 0.723
RESID 28 (V): CB 36.175 36.175 35.343 0.832
RESID 29 (T): N 124.304 124.304 115.322 8.982
RESID 29 (T): HA 5.212 5.212 4.561 0.651
RESID 29 (T): CA 62.051 62.051 61.733 0.318
RESID 29 (T): CB 70.541 70.541 71.655 -1.114
RESID 30 (C): N 123.969 123.969 121.139 2.830
RESID 30 (C): HA 5.581 5.581 5.439 0.142
RESID 30 (C): CA 56.066 56.066 56.349 -0.283
RESID 30 (C): CB 31.010 31.010 28.661 2.349
RESID 31 (Y): N 125.131 125.131 126.580 -1.449
RESID 31 (Y): HA 5.165 5.165 4.588 0.577
RESID 31 (Y): CA 57.270 57.270 57.906 -0.636
RESID 31 (Y): CB 43.631 43.631 37.139 6.492
RESID 32 (T): N 118.682 118.682 121.322 -2.640
RESID 32 (T): HA 5.122 5.122 4.808 0.314
RESID 32 (T): CA 61.828 61.828 61.864 -0.036
RESID 32 (T): CB 70.848 70.848 69.596 1.252
RESID 33 (F): N 123.161 123.161 126.208 -3.047
RESID 33 (F): HA 4.844 4.844 4.680 0.164
RESID 33 (F): CA 57.983 57.983 57.741 0.242
RESID 33 (F): CB 40.905 40.905 40.211 0.694
RESID 34 (N): N 119.699 119.699 116.723 2.976
RESID 34 (N): HA 5.355 5.355 5.024 0.331
RESID 34 (N): CA 52.483 52.483 52.239 0.244
RESID 34 (N): CB 41.443 41.443 41.402 0.041
RESID 35 (A): N 128.044 128.044 120.556 7.488
RESID 35 (A): HA 4.167 4.167 4.451 -0.284
RESID 35 (A): CA 54.814 54.814 54.182 0.632
RESID 35 (A): CB 18.405 18.405 19.276 -0.871
RESID 36 (D): N 116.944 116.944 113.766 3.178
RESID 36 (D): HA 4.437 4.437 4.660 -0.223
RESID 36 (D): CA 53.395 53.395 55.278 -1.883
RESID 36 (D): CB 39.512 39.512 41.002 -1.490
RESID 37 (K): N 108.202 108.202 120.006 -11.804
RESID 37 (K): HA 3.264 3.264 4.268 -1.004
RESID 37 (K): CA 59.074 59.074 57.797 1.278
RESID 37 (K): CB 27.597 27.597 32.864 -5.267
RESID 38 (T): N 107.877 107.877 110.212 -2.335
RESID 38 (T): HA 5.403 5.403 4.704 0.699
RESID 38 (T): CA 61.011 61.011 60.553 0.458
RESID 38 (T): CB 72.829 72.829 69.992 2.837
RESID 39 (Y): N 117.837 117.837 117.751 0.086
RESID 39 (Y): HA 5.714 5.714 5.356 0.358
RESID 39 (Y): CA 55.742 55.742 55.224 0.518
RESID 39 (Y): CB 43.579 43.579 40.282 3.297
RESID 40 (E): N 118.677 118.677 119.135 -0.458
RESID 40 (E): HA 5.253 5.253 4.811 0.442
RESID 40 (E): CA 54.059 54.059 56.170 -2.111
RESID 40 (E): CB 34.955 34.955 33.484 1.471
RESID 41 (V): N 121.838 121.838 118.778 3.060
RESID 41 (V): HA 5.159 5.159 4.643 0.516
RESID 41 (V): CA 59.540 59.540 59.170 0.370
RESID 41 (V): CB 35.324 35.324 35.290 0.034
RESID 42 (Y): N 126.740 126.740 116.261 10.479
RESID 42 (Y): HA 4.815 4.815 4.760 0.055
RESID 42 (Y): CA 56.841 56.841 57.537 -0.696
RESID 42 (Y): CB 42.293 42.293 39.373 2.921
RESID 43 (T): N 122.111 122.111 122.238 -0.127
RESID 43 (T): HA 5.126 5.126 4.596 0.530
RESID 43 (T): CA 60.915 60.915 60.834 0.081
RESID 43 (T): CB 70.667 70.667 68.514 2.153
RESID 44 (G): N 112.123 112.123 115.904 -3.781
RESID 44 (G): CA 45.038 45.038 44.762 0.276
RESID 45 (S): N 118.181 118.181 115.828 2.353
RESID 45 (S): HA 4.736 4.736 4.720 0.016
RESID 45 (S): CA 55.721 55.721 56.207 -0.486
RESID 45 (S): CB 64.234 64.234 65.312 -1.078
RESID 46 (P): HA 4.278 4.278 4.538 -0.260
RESID 46 (P): CA 64.903 64.903 64.855 0.048
RESID 46 (P): CB 32.100 32.100 32.005 0.095
RESID 47 (L): N 115.053 115.053 117.755 -2.702
RESID 47 (L): HA 4.276 4.276 4.647 -0.371
RESID 47 (L): CA 54.820 54.820 53.975 0.845
RESID 47 (L): CB 42.497 42.497 40.700 1.798
RESID 48 (S): N 114.930 114.930 115.326 -0.396
RESID 48 (S): HA 4.418 4.418 4.111 0.307
RESID 48 (S): CA 57.896 57.896 58.469 -0.573
RESID 48 (S): CB 64.328 64.328 62.645 1.683
RESID 49 (N): N 121.801 121.801 119.172 2.629
RESID 49 (N): HA 4.683 4.683 3.895 0.788
RESID 49 (N): CA 53.247 53.247 53.138 0.109
RESID 49 (N): CB 39.147 39.147 38.345 0.802
RESID 50 (G): N 108.685 108.685 106.119 2.566
RESID 50 (G): CA 45.049 45.049 45.225 -0.176
RESID 51 (V): N 121.162 121.162 122.619 -1.457
RESID 51 (V): HA 4.394 4.394 4.250 0.144
RESID 51 (V): CA 59.658 59.658 59.622 0.036
RESID 51 (V): CB 33.484 33.484 32.711 0.773
RESID 52 (P): HA 4.661 4.661 4.551 0.110
RESID 52 (P): CA 62.893 62.893 62.460 0.433
RESID 52 (P): CB 32.896 32.896 32.627 0.269
RESID 53 (F): N 123.537 123.537 119.840 3.697
RESID 53 (F): HA 4.578 4.578 4.751 -0.173
RESID 53 (F): CA 57.762 57.762 55.827 1.935
RESID 53 (F): CB 40.652 40.652 42.661 -2.009
RESID 54 (R): N 124.570 124.570 119.337 5.233
RESID 54 (R): HA 4.894 4.894 4.671 0.223
RESID 54 (R): CA 54.601 54.601 53.998 0.603
RESID 54 (R): CB 33.401 33.401 33.203 0.198
RESID 55 (G): N 107.998 107.998 108.141 -0.143
RESID 55 (G): CA 45.542 45.542 45.189 0.353
RESID 56 (T): N 114.021 114.021 114.367 -0.346
RESID 56 (T): HA 5.777 5.777 5.040 0.737
RESID 56 (T): CA 60.409 60.409 60.817 -0.408
RESID 56 (T): CB 72.641 72.641 71.506 1.135
RESID 57 (Y): N 115.684 115.684 123.250 -7.566
RESID 57 (Y): HA 6.256 6.256 5.584 0.672
RESID 57 (Y): CA 55.645 55.645 56.368 -0.723
RESID 57 (Y): CB 43.352 43.352 41.081 2.271
RESID 58 (I): N 118.048 118.048 120.796 -2.748
RESID 58 (I): HA 4.355 4.355 4.353 0.002
RESID 58 (I): CA 60.009 60.009 59.885 0.124
RESID 58 (I): CB 42.925 42.925 42.378 0.547
RESID 59 (I): N 124.887 124.887 125.316 -0.429
RESID 59 (I): HA 5.004 5.004 4.969 0.035
RESID 59 (I): CA 58.275 58.275 59.531 -1.256
RESID 59 (I): CB 40.709 40.709 38.750 1.959
RESID 60 (S): N 122.768 122.768 121.242 1.526
RESID 60 (S): HA 4.835 4.835 4.752 0.083
RESID 60 (S): CA 55.735 55.735 57.245 -1.510
RESID 60 (S): CB 63.250 63.250 64.464 -1.214
RESID 61 (L): N 129.303 129.303 126.597 2.706
RESID 61 (L): HA 3.846 3.846 4.271 -0.425
RESID 61 (L): CA 58.659 58.659 56.610 2.049
RESID 61 (L): CB 41.962 41.962 41.699 0.264
RESID 62 (D): N 118.454 118.454 120.630 -2.176
RESID 62 (D): HA 4.303 4.303 4.501 -0.198
RESID 62 (D): CA 57.114 57.114 55.950 1.164
RESID 62 (D): CB 40.178 40.178 41.076 -0.898
RESID 63 (E): N 115.083 115.083 117.673 -2.590
RESID 63 (E): HA 4.231 4.231 4.426 -0.195
RESID 63 (E): CA 55.915 55.915 55.734 0.180
RESID 63 (E): CB 31.398 31.398 30.142 1.256
RESID 64 (K): N 117.578 117.578 118.594 -1.016
RESID 65 (L): N 119.527 119.527 118.076 1.451
RESID 65 (L): HA 5.150 5.150 4.878 0.272
RESID 65 (L): CA 53.355 53.355 52.889 0.466
RESID 65 (L): CB 47.627 47.627 46.057 1.570
RESID 66 (I): N 123.527 123.527 122.982 0.545
RESID 66 (I): HA 5.003 5.003 5.194 -0.191
RESID 66 (I): CA 58.348 58.348 59.270 -0.922
RESID 66 (I): CB 42.093 42.093 41.442 0.651
RESID 67 (K): N 125.168 125.168 127.147 -1.979
RESID 67 (K): HA 4.407 4.407 4.888 -0.481
RESID 67 (K): CA 55.282 55.282 54.268 1.014
RESID 67 (K): CB 36.248 36.248 36.668 -0.420
RESID 68 (L): N 123.218 123.218 119.916 3.302
RESID 68 (L): HA 4.798 4.798 5.358 -0.560
RESID 68 (L): CA 54.830 54.830 52.906 1.924
RESID 68 (L): CB 40.826 40.826 44.585 -3.759
RESID 69 (Y): N 119.751 119.751 120.090 -0.339
RESID 69 (Y): HA 5.424 5.424 5.266 0.158
RESID 69 (Y): CA 57.166 57.166 57.222 -0.056
RESID 69 (Y): CB 42.319 42.319 42.602 -0.284
RESID 70 (D): N 120.335 120.335 122.682 -2.347
RESID 70 (D): HA 5.042 5.042 5.431 -0.389
RESID 70 (D): CA 52.428 52.428 53.417 -0.989
RESID 70 (D): CB 42.210 42.210 42.757 -0.547
RESID 71 (K): N 117.975 117.975 120.617 -2.642
RESID 71 (K): HA 4.205 4.205 4.194 0.011
RESID 71 (K): CA 58.189 58.189 59.145 -0.956
RESID 71 (K): CB 32.224 32.224 32.010 0.214
RESID 72 (E): N 119.779 119.779 118.849 0.930
RESID 72 (E): HA 4.276 4.276 4.156 0.120
RESID 72 (E): CA 55.823 55.823 56.939 -1.116
RESID 72 (E): CB 29.639 29.639 29.042 0.597
RESID 73 (E): N 112.572 112.572 113.604 -1.032
RESID 73 (E): HA 3.606 3.606 4.255 -0.649
RESID 73 (E): CA 58.091 58.091 57.835 0.256
RESID 73 (E): CB 26.900 26.900 27.938 -1.038
RESID 74 (H): N 118.561 118.561 116.339 2.222
RESID 74 (H): HA 4.872 4.872 4.790 0.082
RESID 74 (H): CA 54.491 54.491 54.617 -0.126
RESID 74 (H): CB 28.650 28.650 30.855 -2.205
RESID 75 (C): N 126.459 126.459 119.086 7.373
RESID 75 (C): HA 4.050 4.050 4.521 -0.471
RESID 75 (C): CA 58.539 58.539 57.235 1.304
RESID 75 (C): CB 26.305 26.305 30.399 -4.095
RESID 76 (T): N 123.868 123.868 111.841 12.027
RESID 76 (T): HA 4.115 4.115 4.235 -0.120
RESID 76 (T): CA 62.701 62.701 62.110 0.591
RESID 76 (T): CB 68.451 68.451 70.350 -1.899
RESID 77 (E): N 120.185 120.185 120.291 -0.106
RESID 77 (E): HA 4.175 4.175 4.414 -0.239
RESID 77 (E): CA 54.697 54.697 54.887 -0.190
RESID 77 (E): CB 34.100 34.100 32.434 1.666
RESID 78 (Q): N 118.401 118.401 117.461 0.940
RESID 78 (Q): HA 4.697 4.697 5.015 -0.318
RESID 78 (Q): CA 53.933 53.933 53.841 0.092
RESID 78 (Q): CB 31.842 31.842 32.212 -0.371
RESID 79 (Y): N 116.069 116.069 116.152 -0.083
RESID 79 (Y): HA 4.850 4.850 4.883 -0.033
RESID 79 (Y): CA 55.999 55.999 56.621 -0.622
RESID 79 (Y): CB 41.813 41.813 41.635 0.178
RESID 80 (H): N 119.747 119.747 121.085 -1.338
RESID 80 (H): HA 5.173 5.173 4.504 0.669
RESID 80 (H): CA 55.121 55.121 57.180 -2.059
RESID 80 (H): CB 29.720 29.720 30.710 -0.990
RESID 81 (I): N 126.268 126.268 116.110 10.158
RESID 81 (I): HA 4.220 4.220 3.084 1.136
RESID 81 (I): CA 61.739 61.739 62.486 -0.747
RESID 81 (I): CB 38.354 38.354 36.965 1.389
RESID 82 (L): N 127.552 127.552 122.489 5.063
RESID 82 (L): HA 4.094 4.094 4.534 -0.440
RESID 82 (L): CA 55.392 55.392 54.833 0.559
RESID 82 (L): CB 43.115 43.115 43.527 -0.412
RESID 83 (K): N 115.809 115.809 118.693 -2.884
RESID 83 (K): HA 4.200 4.200 4.602 -0.402
RESID 83 (K): CA 55.693 55.693 55.115 0.578
RESID 83 (K): CB 36.922 36.922 36.823 0.099
RESID 84 (L): N 129.953 129.953 125.392 4.561
RESID 84 (L): HA 4.834 4.834 4.898 -0.064
RESID 84 (L): CA 53.614 53.614 53.861 -0.247
RESID 84 (L): CB 43.767 43.767 45.923 -2.156
RESID 85 (T): N 119.648 119.648 114.039 5.609
RESID 85 (T): HA 4.897 4.897 4.786 0.111
RESID 85 (T): CA 58.717 58.717 60.403 -1.686
RESID 85 (T): CB 72.356 72.356 71.012 1.344
RESID 86 (S): N 108.790 108.790 114.353 -5.563
RESID 86 (S): HA 4.165 4.165 4.320 -0.155
RESID 86 (S): CA 60.370 60.370 61.483 -1.113
RESID 86 (S): CB 63.258 63.258 63.256 0.002
RESID 87 (K): N 116.161 116.161 113.481 2.680
RESID 87 (K): HA 4.514 4.514 4.435 0.079
RESID 87 (K): CA 56.479 56.479 56.028 0.451
RESID 87 (K): CB 36.364 36.364 34.399 1.965
RESID 88 (E): N 119.485 119.485 120.709 -1.224
RESID 88 (E): HA 5.463 5.463 4.810 0.653
RESID 88 (E): CA 55.595 55.595 56.021 -0.426
RESID 88 (E): CB 35.601 35.601 33.681 1.919
RESID 89 (M): N 122.595 122.595 126.872 -4.277
RESID 89 (M): HA 4.940 4.940 4.952 -0.012
RESID 89 (M): CA 53.785 53.785 54.303 -0.519
RESID 89 (M): CB 36.210 36.210 36.604 -0.394
RESID 90 (K): N 124.449 124.449 125.052 -0.603
RESID 90 (K): HA 4.795 4.795 4.754 0.041
RESID 90 (K): CA 55.353 55.353 55.541 -0.188
RESID 90 (K): CB 36.763 36.763 33.894 2.869
RESID 91 (W): N 125.457 125.457 124.855 0.602
RESID 91 (W): HA 5.514 5.514 4.573 0.941
RESID 91 (W): CA 52.510 52.510 56.568 -4.058
RESID 91 (W): CB 34.752 34.752 30.821 3.931
RESID 92 (E): N 123.111 123.111 125.671 -2.560
RESID 92 (E): HA 4.875 4.875 4.301 0.574
RESID 92 (E): C 176.109 176.109 177.328 -1.219
RESID 92 (E): CA 53.610 53.610 55.349 -1.739
RESID 92 (E): CB 33.384 33.384 31.822 1.562
RESID 93 (N): N 126.757 126.757 126.172 0.585
RESID 93 (N): HA 4.403 4.403 4.568 -0.165
RESID 93 (N): CA 54.992 54.992 56.414 -1.422
RESID 93 (N): CB 37.603 37.603 38.762 -1.159
RESID 94 (A): N 130.509 130.509 122.171 8.338
RESID 94 (A): HA 4.205 4.205 4.083 0.122
RESID 94 (A): CA 52.062 52.062 54.076 -2.014
RESID 94 (A): CB 19.010 19.010 17.300 1.710
RESID 95 (S): N 114.601 114.601 116.090 -1.489
RESID 95 (S): HA 4.545 4.545 4.927 -0.382
RESID 95 (S): CA 54.544 54.544 54.879 -0.335
RESID 95 (S): CB 63.081 63.081 63.613 -0.532
RESID 96 (P): HA 4.304 4.304 4.305 -0.001
RESID 96 (P): CA 64.589 64.589 64.382 0.207
RESID 96 (P): CB 32.258 32.258 32.089 0.169
RESID 97 (K): N 118.117 118.117 118.647 -0.530
RESID 97 (K): HA 4.148 4.148 4.055 0.093
RESID 97 (K): CA 57.447 57.447 58.652 -1.205
RESID 97 (K): CB 31.991 31.991 31.607 0.384
RESID 98 (D): N 119.820 119.820 117.350 2.470
RESID 98 (D): HA 4.325 4.325 4.499 -0.174
RESID 98 (D): CA 54.598 54.598 55.426 -0.828
RESID 98 (D): CB 40.782 40.782 41.542 -0.760
RESID 99 (G): N 107.593 107.593 105.955 1.638
RESID 99 (G): CA 45.636 45.636 44.685 0.951
RESID 100 (N): N 119.859 119.859 118.533 1.326
RESID 100 (N): HA 4.720 4.720 4.883 -0.163
RESID 100 (N): C 175.832 175.832 174.758 1.074
RESID 100 (N): CA 53.853 53.853 53.083 0.770
RESID 100 (N): CB 38.772 38.772 39.737 -0.966
RESID 101 (S): N 117.380 117.380 114.730 2.650
RESID 101 (S): HA 4.533 4.533 4.711 -0.178
RESID 101 (S): C 175.075 175.075 174.399 0.676
RESID 101 (S): CA 57.658 57.658 57.282 0.376
RESID 101 (S): CB 64.927 64.927 65.195 -0.268
RESID 102 (D): N 123.193 123.193 122.684 0.509
RESID 102 (D): HA 4.606 4.606 5.082 -0.476
RESID 102 (D): C 177.297 177.297 175.775 1.522
RESID 102 (D): CA 55.558 55.558 51.774 3.784
RESID 102 (D): CB 40.668 40.668 39.694 0.974
RESID 103 (K): N 117.188 117.188 119.298 -2.110
RESID 103 (K): HA 5.397 5.397 4.577 0.820
RESID 103 (K): CA 55.561 55.561 55.581 -0.020
RESID 103 (K): CB 39.951 39.951 33.344 6.607
RESID 104 (R): N 122.088 122.088 118.818 3.270
RESID 104 (R): HA 4.808 4.808 4.760 0.048
RESID 104 (R): C 174.517 174.517 175.448 -0.931
RESID 104 (R): CA 55.684 55.684 54.843 0.841
RESID 104 (R): CB 33.949 33.949 31.110 2.839
RESID 105 (L): N 126.226 126.226 124.140 2.086
RESID 105 (L): HA 5.489 5.489 4.430 1.059
RESID 105 (L): CA 55.142 55.142 55.167 -0.025
RESID 105 (L): CB 45.852 45.852 41.478 4.374
RESID 106 (E): N 120.408 120.408 125.817 -5.409
RESID 106 (E): HA 5.345 5.345 4.685 0.660
RESID 106 (E): CA 54.248 54.248 54.928 -0.680
RESID 106 (E): CB 34.552 34.552 29.712 4.840
RESID 107 (K): N 127.864 127.864 119.443 8.421
RESID 107 (K): HA 3.474 3.474 3.312 0.162
RESID 107 (K): CA 56.904 56.904 57.553 -0.649
RESID 107 (K): CB 32.373 32.373 31.775 0.598
RESID 108 (Y): N 127.870 127.870 121.991 5.879
RESID 108 (Y): HA 4.441 4.441 4.549 -0.108
RESID 108 (Y): CA 57.519 57.519 56.983 0.536
RESID 108 (Y): CB 40.123 40.123 38.323 1.800
RESID 109 (N): N 123.534 123.534 127.653 -4.119
RESID 109 (N): HA 4.576 4.576 4.419 0.157
RESID 109 (N): CA 53.020 53.020 53.883 -0.863
RESID 109 (N): CB 40.596 40.596 38.363 2.233
N HA C CA CB H
RESID 3 (E): -0.402 -0.336 ----- 0.574 -0.269 -----
RESID 4 (D): -0.685 -0.401 ----- 0.713 -0.671 -----
RESID 5 (D): -0.862 -0.155 ----- 0.340 0.003 -----
RESID 6 (K): 3.317 -0.350 ----- 1.024 -2.424 -----
RESID 7 (V): 0.563 0.005 ----- -0.275 2.360 -----
RESID 8 (E): 1.169 0.005 ----- -0.404 -2.097 -----
RESID 9 (I): -0.376 -0.168 ----- -2.206 -1.171 -----
RESID 10 (P): ----- 0.000 ----- 0.690 0.591 -----
RESID 11 (Q): -4.051 -0.065 -1.570 -1.677 0.242 -----
RESID 12 (L): -1.775 -0.266 ----- 0.452 1.230 -----
RESID 13 (V): -3.126 -0.219 ----- -0.051 1.217 -----
RESID 14 (G): 9.650 ----- ----- -0.606 ----- -----
RESID 15 (K): 2.548 0.325 ----- 1.137 0.229 -----
RESID 16 (W): 2.525 -0.028 ----- -0.926 2.252 -----
RESID 17 (I): -1.537 0.164 ----- -1.944 0.275 -----
RESID 18 (V): -0.906 0.017 ----- 0.505 0.392 -----
RESID 19 (K): 11.281 0.300 ----- -2.194 2.515 -----
RESID 20 (E): -2.482 -0.408 ----- 0.859 2.615 -----
RESID 21 (P): ----- 0.124 ----- 0.152 2.047 -----
RESID 22 (V): 0.090 0.040 ----- -0.528 1.025 -----
RESID 23 (L): 0.680 -0.219 ----- -0.003 0.157 -----
RESID 24 (Q): 0.680 -0.198 ----- 0.529 -0.254 -----
RESID 25 (D): -1.553 -0.108 ----- 0.594 -0.010 -----
RESID 26 (D): -1.408 -0.017 ----- -0.320 -0.693 -----
RESID 27 (F): -1.124 0.113 ----- -0.786 1.482 -----
RESID 28 (V): 1.984 -0.114 ----- 0.723 0.832 -----
RESID 29 (T): 8.982 0.651 ----- 0.318 -1.114 -----
RESID 30 (C): 2.830 0.142 ----- -0.283 2.349 -----
RESID 31 (Y): -1.449 0.577 ----- -0.636 6.492 -----
RESID 32 (T): -2.640 0.314 ----- -0.036 1.252 -----
RESID 33 (F): -3.047 0.164 ----- 0.242 0.694 -----
RESID 34 (N): 2.976 0.331 ----- 0.244 0.041 -----
RESID 35 (A): 7.488 -0.284 ----- 0.632 -0.871 -----
RESID 36 (D): 3.178 -0.223 ----- -1.883 -1.490 -----
RESID 37 (K): -11.804 -1.004 ----- 1.278 -5.267 -----
RESID 38 (T): -2.335 0.699 ----- 0.458 2.837 -----
RESID 39 (Y): 0.086 0.358 ----- 0.518 3.297 -----
RESID 40 (E): -0.458 0.442 ----- -2.111 1.471 -----
RESID 41 (V): 3.060 0.516 ----- 0.370 0.034 -----
RESID 42 (Y): 10.479 0.055 ----- -0.696 2.921 -----
RESID 43 (T): -0.127 0.530 ----- 0.081 2.153 -----
RESID 44 (G): -3.781 ----- ----- 0.276 ----- -----
RESID 45 (S): 2.353 0.016 ----- -0.486 -1.078 -----
RESID 46 (P): ----- -0.260 ----- 0.048 0.095 -----
RESID 47 (L): -2.702 -0.371 ----- 0.845 1.798 -----
RESID 48 (S): -0.396 0.307 ----- -0.573 1.683 -----
RESID 49 (N): 2.629 0.788 ----- 0.109 0.802 -----
RESID 50 (G): 2.566 ----- ----- -0.176 ----- -----
RESID 51 (V): -1.457 0.144 ----- 0.036 0.773 -----
RESID 52 (P): ----- 0.110 ----- 0.433 0.269 -----
RESID 53 (F): 3.697 -0.173 ----- 1.935 -2.009 -----
RESID 54 (R): 5.233 0.223 ----- 0.603 0.198 -----
RESID 55 (G): -0.143 ----- ----- 0.353 ----- -----
RESID 56 (T): -0.346 0.737 ----- -0.408 1.135 -----
RESID 57 (Y): -7.566 0.672 ----- -0.723 2.271 -----
RESID 58 (I): -2.748 0.002 ----- 0.124 0.547 -----
RESID 59 (I): -0.429 0.035 ----- -1.256 1.959 -----
RESID 60 (S): 1.526 0.083 ----- -1.510 -1.214 -----
RESID 61 (L): 2.706 -0.425 ----- 2.049 0.264 -----
RESID 62 (D): -2.176 -0.198 ----- 1.164 -0.898 -----
RESID 63 (E): -2.590 -0.195 ----- 0.180 1.256 -----
RESID 64 (K): -1.016 ----- ----- ----- ----- -----
RESID 65 (L): 1.451 0.272 ----- 0.466 1.570 -----
RESID 66 (I): 0.545 -0.191 ----- -0.922 0.651 -----
RESID 67 (K): -1.979 -0.481 ----- 1.014 -0.420 -----
RESID 68 (L): 3.302 -0.560 ----- 1.924 -3.759 -----
RESID 69 (Y): -0.339 0.158 ----- -0.056 -0.284 -----
RESID 70 (D): -2.347 -0.389 ----- -0.989 -0.547 -----
RESID 71 (K): -2.642 0.011 ----- -0.956 0.214 -----
RESID 72 (E): 0.930 0.120 ----- -1.116 0.597 -----
RESID 73 (E): -1.032 -0.649 ----- 0.256 -1.038 -----
RESID 74 (H): 2.222 0.082 ----- -0.126 -2.205 -----
RESID 75 (C): 7.373 -0.471 ----- 1.304 -4.095 -----
RESID 76 (T): 12.027 -0.120 ----- 0.591 -1.899 -----
RESID 77 (E): -0.106 -0.239 ----- -0.190 1.666 -----
RESID 78 (Q): 0.940 -0.318 ----- 0.092 -0.371 -----
RESID 79 (Y): -0.083 -0.033 ----- -0.622 0.178 -----
RESID 80 (H): -1.338 0.669 ----- -2.059 -0.990 -----
RESID 81 (I): 10.158 1.136 ----- -0.747 1.389 -----
RESID 82 (L): 5.063 -0.440 ----- 0.559 -0.412 -----
RESID 83 (K): -2.884 -0.402 ----- 0.578 0.099 -----
RESID 84 (L): 4.561 -0.064 ----- -0.247 -2.156 -----
RESID 85 (T): 5.609 0.111 ----- -1.686 1.344 -----
RESID 86 (S): -5.563 -0.155 ----- -1.113 0.002 -----
RESID 87 (K): 2.680 0.079 ----- 0.451 1.965 -----
RESID 88 (E): -1.224 0.653 ----- -0.426 1.919 -----
RESID 89 (M): -4.277 -0.012 ----- -0.519 -0.394 -----
RESID 90 (K): -0.603 0.041 ----- -0.188 2.869 -----
RESID 91 (W): 0.602 0.941 ----- -4.058 3.931 -----
RESID 92 (E): -2.560 0.574 -1.219 -1.739 1.562 -----
RESID 93 (N): 0.585 -0.165 ----- -1.422 -1.159 -----
RESID 94 (A): 8.338 0.122 ----- -2.014 1.710 -----
RESID 95 (S): -1.489 -0.382 ----- -0.335 -0.532 -----
RESID 96 (P): ----- -0.001 ----- 0.207 0.169 -----
RESID 97 (K): -0.530 0.093 ----- -1.205 0.384 -----
RESID 98 (D): 2.470 -0.174 ----- -0.828 -0.760 -----
RESID 99 (G): 1.638 ----- ----- 0.951 ----- -----
RESID 100 (N): 1.326 -0.163 1.074 0.770 -0.966 -----
RESID 101 (S): 2.650 -0.178 0.676 0.376 -0.268 -----
RESID 102 (D): 0.509 -0.476 1.522 3.784 0.974 -----
RESID 103 (K): -2.110 0.820 ----- -0.020 6.607 -----
RESID 104 (R): 3.270 0.048 -0.931 0.841 2.839 -----
RESID 105 (L): 2.086 1.059 ----- -0.025 4.374 -----
RESID 106 (E): -5.409 0.660 ----- -0.680 4.840 -----
RESID 107 (K): 8.421 0.162 ----- -0.649 0.598 -----
RESID 108 (Y): 5.879 -0.108 ----- 0.536 1.800 -----
RESID 109 (N): -4.119 0.157 ----- -0.863 2.233 -----
DATA CS_STAT_INFO N RMS: 4.044 ppm Count: 102 Average Difference: -0.792 +/- 3.986 ppm
DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 102 Average Difference: -0.046 +/- 0.385 ppm
DATA CS_STAT_INFO C RMS: 1.207 ppm Count: 6 Average Difference: 0.075 +/- 1.320 ppm
DATA CS_STAT_INFO CA RMS: 1.063 ppm Count: 107 Average Difference: 0.124 +/- 1.061 ppm
DATA CS_STAT_INFO CB RMS: 1.961 ppm Count: 102 Average Difference: -0.575 +/- 1.884 ppm
DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
############################################################################
For conformer 13:
Atom Original Corrected SPARTA Difference
RESID 2 (D): HA 4.520 4.520 4.456 0.064
RESID 2 (D): CA 55.206 55.206 54.798 0.408
RESID 2 (D): CB 41.225 41.225 41.097 0.128
RESID 3 (E): N 119.869 119.869 122.938 -3.069
RESID 3 (E): HA 4.199 4.199 4.349 -0.150
RESID 3 (E): CA 57.029 57.029 56.435 0.594
RESID 3 (E): CB 29.820 29.820 30.015 -0.195
RESID 4 (D): N 119.650 119.650 119.174 0.476
RESID 4 (D): HA 4.440 4.440 4.365 0.075
RESID 4 (D): CA 55.118 55.118 55.385 -0.267
RESID 4 (D): CB 41.245 41.245 40.413 0.833
RESID 5 (D): N 119.339 119.339 118.050 1.289
RESID 5 (D): HA 4.630 4.630 4.733 -0.103
RESID 5 (D): CA 53.761 53.761 53.907 -0.146
RESID 5 (D): CB 40.866 40.866 40.946 -0.080
RESID 6 (K): N 121.265 121.265 119.790 1.475
RESID 6 (K): HA 4.217 4.217 4.741 -0.524
RESID 6 (K): CA 56.109 56.109 55.023 1.086
RESID 6 (K): CB 33.916 33.916 34.535 -0.619
RESID 7 (V): N 122.743 122.743 118.059 4.684
RESID 7 (V): HA 4.051 4.051 4.598 -0.547
RESID 7 (V): CA 62.504 62.504 60.713 1.791
RESID 7 (V): CB 33.738 33.738 34.806 -1.068
RESID 8 (E): N 129.254 129.254 125.036 4.218
RESID 8 (E): HA 4.604 4.604 4.615 -0.011
RESID 8 (E): CA 54.083 54.083 55.676 -1.593
RESID 8 (E): CB 30.047 30.047 30.031 0.016
RESID 9 (I): N 123.662 123.662 124.091 -0.429
RESID 9 (I): HA 3.819 3.819 3.985 -0.166
RESID 9 (I): CA 63.426 63.426 65.276 -1.851
RESID 9 (I): CB 34.840 34.840 35.925 -1.085
RESID 10 (P): HA 4.338 4.338 4.348 -0.010
RESID 10 (P): CA 65.786 65.786 65.237 0.548
RESID 10 (P): CB 31.859 31.859 31.123 0.736
RESID 11 (Q): N 112.602 112.602 117.535 -4.933
RESID 11 (Q): HA 4.222 4.222 4.286 -0.064
RESID 11 (Q): C 176.461 176.461 177.358 -0.897
RESID 11 (Q): CA 55.805 55.805 57.359 -1.554
RESID 11 (Q): CB 27.861 27.861 28.099 -0.238
RESID 12 (L): N 119.555 119.555 120.473 -0.918
RESID 12 (L): HA 3.908 3.908 4.305 -0.397
RESID 12 (L): CA 58.115 58.115 57.251 0.864
RESID 12 (L): CB 43.303 43.303 42.540 0.763
RESID 13 (V): N 112.720 112.720 117.688 -4.968
RESID 13 (V): HA 3.752 3.752 3.366 0.386
RESID 13 (V): CA 64.717 64.717 63.579 1.138
RESID 13 (V): CB 32.029 32.029 30.880 1.149
RESID 14 (G): N 116.042 116.042 107.608 8.434
RESID 14 (G): CA 43.751 43.751 44.857 -1.106
RESID 15 (K): N 120.788 120.788 117.191 3.597
RESID 15 (K): HA 5.185 5.185 4.740 0.445
RESID 15 (K): CA 55.797 55.797 54.846 0.951
RESID 15 (K): CB 35.159 35.159 34.757 0.402
RESID 16 (W): N 123.983 123.983 122.394 1.589
RESID 16 (W): HA 4.915 4.915 4.851 0.064
RESID 16 (W): CA 55.800 55.800 55.942 -0.142
RESID 16 (W): CB 34.179 34.179 31.143 3.035
RESID 17 (I): N 122.229 122.229 124.328 -2.099
RESID 17 (I): HA 4.892 4.892 4.710 0.182
RESID 17 (I): CA 58.782 58.782 61.343 -2.561
RESID 17 (I): CB 40.584 40.584 39.945 0.639
RESID 18 (V): N 126.326 126.326 128.781 -2.455
RESID 18 (V): HA 3.841 3.841 4.044 -0.203
RESID 18 (V): CA 64.643 64.643 62.385 2.258
RESID 18 (V): CB 31.568 31.568 31.230 0.338
RESID 19 (K): N 129.061 129.061 122.283 6.778
RESID 19 (K): HA 4.456 4.456 4.241 0.215
RESID 19 (K): CA 54.524 54.524 56.616 -2.092
RESID 19 (K): CB 33.173 33.173 30.628 2.545
RESID 20 (E): N 118.305 118.305 119.676 -1.371
RESID 20 (E): HA 4.390 4.390 4.649 -0.259
RESID 20 (E): CA 54.118 54.118 54.336 -0.218
RESID 20 (E): CB 33.513 33.513 32.392 1.121
RESID 21 (P): HA 4.607 4.607 4.519 0.088
RESID 21 (P): CA 62.630 62.630 62.601 0.029
RESID 21 (P): CB 34.790 34.790 32.517 2.273
RESID 22 (V): N 119.998 119.998 118.730 1.268
RESID 22 (V): HA 4.017 4.017 3.983 0.034
RESID 22 (V): CA 62.374 62.374 62.210 0.164
RESID 22 (V): CB 32.937 32.937 32.401 0.536
RESID 23 (L): N 128.343 128.343 123.027 5.316
RESID 23 (L): HA 4.447 4.447 4.701 -0.254
RESID 23 (L): CA 54.190 54.190 53.640 0.550
RESID 23 (L): CB 42.828 42.828 43.350 -0.522
RESID 24 (Q): N 117.971 117.971 120.404 -2.433
RESID 24 (Q): HA 4.260 4.260 4.194 0.066
RESID 24 (Q): CA 55.598 55.598 57.142 -1.544
RESID 24 (Q): CB 30.104 30.104 28.987 1.117
RESID 25 (D): N 117.501 117.501 117.633 -0.132
RESID 25 (D): HA 4.206 4.206 4.222 -0.016
RESID 25 (D): CA 55.769 55.769 55.332 0.437
RESID 25 (D): CB 39.962 39.962 39.883 0.079
RESID 26 (D): N 112.782 112.782 114.553 -1.771
RESID 26 (D): HA 4.335 4.335 4.137 0.198
RESID 26 (D): CA 55.159 55.159 55.523 -0.363
RESID 26 (D): CB 39.737 39.737 40.101 -0.364
RESID 27 (F): N 118.623 118.623 119.373 -0.750
RESID 27 (F): HA 4.427 4.427 4.412 0.015
RESID 27 (F): CA 58.011 58.011 59.558 -1.547
RESID 27 (F): CB 40.533 40.533 38.506 2.027
RESID 28 (V): N 119.117 119.117 117.817 1.300
RESID 28 (V): HA 4.500 4.500 4.718 -0.218
RESID 28 (V): CA 60.900 60.900 59.881 1.019
RESID 28 (V): CB 36.175 36.175 35.430 0.745
RESID 29 (T): N 124.304 124.304 116.584 7.720
RESID 29 (T): HA 5.212 5.212 5.287 -0.075
RESID 29 (T): CA 62.051 62.051 61.623 0.428
RESID 29 (T): CB 70.541 70.541 71.767 -1.226
RESID 30 (C): N 123.969 123.969 124.812 -0.843
RESID 30 (C): HA 5.581 5.581 4.846 0.735
RESID 30 (C): CA 56.066 56.066 58.381 -2.315
RESID 30 (C): CB 31.010 31.010 26.862 4.148
RESID 31 (Y): N 125.131 125.131 125.912 -0.781
RESID 31 (Y): HA 5.165 5.165 4.843 0.322
RESID 31 (Y): CA 57.270 57.270 59.306 -2.035
RESID 31 (Y): CB 43.631 43.631 38.428 5.202
RESID 32 (T): N 118.682 118.682 122.854 -4.172
RESID 32 (T): HA 5.122 5.122 4.831 0.291
RESID 32 (T): CA 61.828 61.828 61.729 0.099
RESID 32 (T): CB 70.848 70.848 69.299 1.549
RESID 33 (F): N 123.161 123.161 129.043 -5.882
RESID 33 (F): HA 4.844 4.844 4.376 0.468
RESID 33 (F): CA 57.983 57.983 58.688 -0.705
RESID 33 (F): CB 40.905 40.905 39.682 1.223
RESID 34 (N): N 119.699 119.699 122.503 -2.804
RESID 34 (N): HA 5.355 5.355 4.763 0.592
RESID 34 (N): CA 52.483 52.483 51.468 1.015
RESID 34 (N): CB 41.443 41.443 41.154 0.289
RESID 35 (A): N 128.044 128.044 122.609 5.435
RESID 35 (A): HA 4.167 4.167 3.745 0.422
RESID 35 (A): CA 54.814 54.814 54.118 0.696
RESID 35 (A): CB 18.405 18.405 18.959 -0.553
RESID 36 (D): N 116.944 116.944 115.595 1.349
RESID 36 (D): HA 4.437 4.437 4.834 -0.397
RESID 36 (D): CA 53.395 53.395 54.562 -1.167
RESID 36 (D): CB 39.512 39.512 40.145 -0.633
RESID 37 (K): N 108.202 108.202 117.764 -9.562
RESID 37 (K): HA 3.264 3.264 4.680 -1.416
RESID 37 (K): CA 59.074 59.074 56.624 2.450
RESID 37 (K): CB 27.597 27.597 34.317 -6.720
RESID 38 (T): N 107.877 107.877 114.298 -6.421
RESID 38 (T): HA 5.403 5.403 5.042 0.361
RESID 38 (T): CA 61.011 61.011 62.090 -1.079
RESID 38 (T): CB 72.829 72.829 70.509 2.320
RESID 39 (Y): N 117.837 117.837 117.474 0.363
RESID 39 (Y): HA 5.714 5.714 5.505 0.209
RESID 39 (Y): CA 55.742 55.742 55.673 0.069
RESID 39 (Y): CB 43.579 43.579 41.440 2.139
RESID 40 (E): N 118.677 118.677 119.361 -0.684
RESID 40 (E): HA 5.253 5.253 5.229 0.024
RESID 40 (E): CA 54.059 54.059 55.039 -0.980
RESID 40 (E): CB 34.955 34.955 34.051 0.904
RESID 41 (V): N 121.838 121.838 121.474 0.364
RESID 41 (V): HA 5.159 5.159 4.245 0.914
RESID 41 (V): CA 59.540 59.540 60.416 -0.875
RESID 41 (V): CB 35.324 35.324 36.656 -1.332
RESID 42 (Y): N 126.740 126.740 123.227 3.513
RESID 42 (Y): HA 4.815 4.815 4.748 0.067
RESID 42 (Y): CA 56.841 56.841 58.702 -1.861
RESID 42 (Y): CB 42.293 42.293 40.641 1.652
RESID 43 (T): N 122.111 122.111 123.258 -1.147
RESID 43 (T): HA 5.126 5.126 5.257 -0.131
RESID 43 (T): CA 60.915 60.915 60.236 0.679
RESID 43 (T): CB 70.667 70.667 71.606 -0.939
RESID 44 (G): N 112.123 112.123 115.492 -3.369
RESID 44 (G): CA 45.038 45.038 45.566 -0.529
RESID 45 (S): N 118.181 118.181 113.690 4.491
RESID 45 (S): HA 4.736 4.736 4.327 0.409
RESID 45 (S): CA 55.721 55.721 58.066 -2.345
RESID 45 (S): CB 64.234 64.234 62.445 1.789
RESID 46 (P): HA 4.278 4.278 4.324 -0.046
RESID 46 (P): CA 64.903 64.903 64.373 0.530
RESID 46 (P): CB 32.100 32.100 31.849 0.251
RESID 47 (L): N 115.053 115.053 116.625 -1.572
RESID 47 (L): HA 4.276 4.276 4.194 0.082
RESID 47 (L): CA 54.820 54.820 56.299 -1.479
RESID 47 (L): CB 42.497 42.497 41.762 0.735
RESID 48 (S): N 114.930 114.930 109.319 5.611
RESID 48 (S): HA 4.418 4.418 4.522 -0.104
RESID 48 (S): CA 57.896 57.896 57.371 0.525
RESID 48 (S): CB 64.328 64.328 64.098 0.230
RESID 49 (N): N 121.801 121.801 117.967 3.834
RESID 49 (N): HA 4.683 4.683 4.463 0.220
RESID 49 (N): CA 53.247 53.247 52.371 0.876
RESID 49 (N): CB 39.147 39.147 36.617 2.530
RESID 50 (G): N 108.685 108.685 108.449 0.236
RESID 50 (G): CA 45.049 45.049 45.770 -0.722
RESID 51 (V): N 121.162 121.162 121.351 -0.189
RESID 51 (V): HA 4.394 4.394 4.373 0.021
RESID 51 (V): CA 59.658 59.658 59.781 -0.122
RESID 51 (V): CB 33.484 33.484 33.197 0.287
RESID 52 (P): HA 4.661 4.661 4.913 -0.252
RESID 52 (P): CA 62.893 62.893 62.347 0.546
RESID 52 (P): CB 32.896 32.896 32.724 0.172
RESID 53 (F): N 123.537 123.537 119.520 4.017
RESID 53 (F): HA 4.578 4.578 4.775 -0.197
RESID 53 (F): CA 57.762 57.762 56.771 0.991
RESID 53 (F): CB 40.652 40.652 42.528 -1.876
RESID 54 (R): N 124.570 124.570 120.333 4.237
RESID 54 (R): HA 4.894 4.894 4.918 -0.024
RESID 54 (R): CA 54.601 54.601 54.147 0.454
RESID 54 (R): CB 33.401 33.401 33.882 -0.481
RESID 55 (G): N 107.998 107.998 106.145 1.853
RESID 55 (G): CA 45.542 45.542 45.258 0.284
RESID 56 (T): N 114.021 114.021 117.924 -3.903
RESID 56 (T): HA 5.777 5.777 5.168 0.609
RESID 56 (T): CA 60.409 60.409 61.262 -0.853
RESID 56 (T): CB 72.641 72.641 71.075 1.566
RESID 57 (Y): N 115.684 115.684 126.408 -10.724
RESID 57 (Y): HA 6.256 6.256 5.242 1.014
RESID 57 (Y): CA 55.645 55.645 57.012 -1.367
RESID 57 (Y): CB 43.352 43.352 39.591 3.761
RESID 58 (I): N 118.048 118.048 117.809 0.239
RESID 58 (I): HA 4.355 4.355 3.881 0.474
RESID 58 (I): CA 60.009 60.009 59.684 0.325
RESID 58 (I): CB 42.925 42.925 42.045 0.880
RESID 59 (I): N 124.887 124.887 119.143 5.744
RESID 59 (I): HA 5.004 5.004 4.614 0.390
RESID 59 (I): CA 58.275 58.275 59.677 -1.402
RESID 59 (I): CB 40.709 40.709 40.650 0.059
RESID 60 (S): N 122.768 122.768 113.821 8.947
RESID 60 (S): HA 4.835 4.835 4.632 0.203
RESID 60 (S): CA 55.735 55.735 57.675 -1.940
RESID 60 (S): CB 63.250 63.250 65.175 -1.925
RESID 61 (L): N 129.303 129.303 121.608 7.695
RESID 61 (L): HA 3.846 3.846 4.544 -0.698
RESID 61 (L): CA 58.659 58.659 55.323 3.336
RESID 61 (L): CB 41.962 41.962 42.446 -0.484
RESID 62 (D): N 118.454 118.454 119.971 -1.517
RESID 62 (D): HA 4.303 4.303 4.395 -0.092
RESID 62 (D): CA 57.114 57.114 56.386 0.727
RESID 62 (D): CB 40.178 40.178 41.714 -1.536
RESID 63 (E): N 115.083 115.083 115.778 -0.695
RESID 63 (E): HA 4.231 4.231 4.335 -0.104
RESID 63 (E): CA 55.915 55.915 57.148 -1.233
RESID 63 (E): CB 31.398 31.398 29.828 1.570
RESID 64 (K): N 117.578 117.578 119.428 -1.850
RESID 65 (L): N 119.527 119.527 112.936 6.591
RESID 65 (L): HA 5.150 5.150 4.510 0.640
RESID 65 (L): CA 53.355 53.355 52.807 0.548
RESID 65 (L): CB 47.627 47.627 43.584 4.043
RESID 66 (I): N 123.527 123.527 122.787 0.740
RESID 66 (I): HA 5.003 5.003 4.371 0.632
RESID 66 (I): CA 58.348 58.348 60.734 -2.386
RESID 66 (I): CB 42.093 42.093 36.904 5.189
RESID 67 (K): N 125.168 125.168 127.890 -2.722
RESID 67 (K): HA 4.407 4.407 4.657 -0.250
RESID 67 (K): CA 55.282 55.282 55.012 0.270
RESID 67 (K): CB 36.248 36.248 34.161 2.087
RESID 68 (L): N 123.218 123.218 120.008 3.210
RESID 68 (L): HA 4.798 4.798 4.607 0.191
RESID 68 (L): CA 54.830 54.830 54.132 0.698
RESID 68 (L): CB 40.826 40.826 44.001 -3.175
RESID 69 (Y): N 119.751 119.751 124.151 -4.400
RESID 69 (Y): HA 5.424 5.424 5.722 -0.298
RESID 69 (Y): CA 57.166 57.166 57.279 -0.113
RESID 69 (Y): CB 42.319 42.319 40.982 1.337
RESID 70 (D): N 120.335 120.335 124.474 -4.139
RESID 70 (D): HA 5.042 5.042 5.156 -0.114
RESID 70 (D): CA 52.428 52.428 53.038 -0.611
RESID 70 (D): CB 42.210 42.210 42.437 -0.227
RESID 71 (K): N 117.975 117.975 117.220 0.755
RESID 71 (K): HA 4.205 4.205 4.260 -0.055
RESID 71 (K): CA 58.189 58.189 58.092 0.097
RESID 71 (K): CB 32.224 32.224 32.291 -0.067
RESID 72 (E): N 119.779 119.779 119.206 0.573
RESID 72 (E): HA 4.276 4.276 4.629 -0.353
RESID 72 (E): CA 55.823 55.823 55.496 0.327
RESID 72 (E): CB 29.639 29.639 29.633 0.006
RESID 73 (E): N 112.572 112.572 115.884 -3.312
RESID 73 (E): HA 3.606 3.606 4.188 -0.582
RESID 73 (E): CA 58.091 58.091 57.584 0.507
RESID 73 (E): CB 26.900 26.900 27.576 -0.676
RESID 74 (H): N 118.561 118.561 118.540 0.021
RESID 74 (H): HA 4.872 4.872 4.560 0.312
RESID 74 (H): CA 54.491 54.491 56.567 -2.076
RESID 74 (H): CB 28.650 28.650 29.791 -1.141
RESID 75 (C): N 126.459 126.459 124.668 1.791
RESID 75 (C): HA 4.050 4.050 3.529 0.521
RESID 75 (C): CA 58.539 58.539 58.147 0.392
RESID 75 (C): CB 26.305 26.305 25.712 0.593
RESID 76 (T): N 123.868 123.868 117.151 6.717
RESID 76 (T): HA 4.115 4.115 4.173 -0.058
RESID 76 (T): CA 62.701 62.701 63.592 -0.891
RESID 76 (T): CB 68.451 68.451 69.403 -0.952
RESID 77 (E): N 120.185 120.185 119.123 1.062
RESID 77 (E): HA 4.175 4.175 4.580 -0.405
RESID 77 (E): CA 54.697 54.697 55.235 -0.538
RESID 77 (E): CB 34.100 34.100 33.608 0.492
RESID 78 (Q): N 118.401 118.401 116.693 1.708
RESID 78 (Q): HA 4.697 4.697 4.644 0.053
RESID 78 (Q): CA 53.933 53.933 53.964 -0.031
RESID 78 (Q): CB 31.842 31.842 32.417 -0.575
RESID 79 (Y): N 116.069 116.069 117.457 -1.388
RESID 79 (Y): HA 4.850 4.850 5.020 -0.170
RESID 79 (Y): CA 55.999 55.999 56.904 -0.905
RESID 79 (Y): CB 41.813 41.813 41.913 -0.100
RESID 80 (H): N 119.747 119.747 120.792 -1.045
RESID 80 (H): HA 5.173 5.173 4.543 0.630
RESID 80 (H): CA 55.121 55.121 55.942 -0.821
RESID 80 (H): CB 29.720 29.720 31.468 -1.748
RESID 81 (I): N 126.268 126.268 126.135 0.133
RESID 81 (I): HA 4.220 4.220 3.318 0.902
RESID 81 (I): CA 61.739 61.739 63.293 -1.554
RESID 81 (I): CB 38.354 38.354 37.311 1.043
RESID 82 (L): N 127.552 127.552 128.936 -1.384
RESID 82 (L): HA 4.094 4.094 4.530 -0.436
RESID 82 (L): CA 55.392 55.392 55.568 -0.176
RESID 82 (L): CB 43.115 43.115 42.770 0.345
RESID 83 (K): N 115.809 115.809 116.013 -0.204
RESID 83 (K): HA 4.200 4.200 4.653 -0.453
RESID 83 (K): CA 55.693 55.693 55.200 0.493
RESID 83 (K): CB 36.922 36.922 36.792 0.130
RESID 84 (L): N 129.953 129.953 122.070 7.883
RESID 84 (L): HA 4.834 4.834 5.276 -0.442
RESID 84 (L): CA 53.614 53.614 53.857 -0.243
RESID 84 (L): CB 43.767 43.767 45.504 -1.737
RESID 85 (T): N 119.648 119.648 115.044 4.604
RESID 85 (T): HA 4.897 4.897 5.275 -0.378
RESID 85 (T): CA 58.717 58.717 60.088 -1.371
RESID 85 (T): CB 72.356 72.356 71.505 0.851
RESID 86 (S): N 108.790 108.790 116.668 -7.878
RESID 86 (S): HA 4.165 4.165 4.385 -0.220
RESID 86 (S): CA 60.370 60.370 61.564 -1.194
RESID 86 (S): CB 63.258 63.258 63.261 -0.004
RESID 87 (K): N 116.161 116.161 114.910 1.251
RESID 87 (K): HA 4.514 4.514 4.443 0.071
RESID 87 (K): CA 56.479 56.479 55.272 1.207
RESID 87 (K): CB 36.364 36.364 33.098 3.266
RESID 88 (E): N 119.485 119.485 121.163 -1.678
RESID 88 (E): HA 5.463 5.463 5.100 0.363
RESID 88 (E): CA 55.595 55.595 55.753 -0.158
RESID 88 (E): CB 35.601 35.601 34.220 1.381
RESID 89 (M): N 122.595 122.595 126.199 -3.604
RESID 89 (M): HA 4.940 4.940 4.947 -0.007
RESID 89 (M): CA 53.785 53.785 54.954 -1.169
RESID 89 (M): CB 36.210 36.210 36.355 -0.145
RESID 90 (K): N 124.449 124.449 128.104 -3.655
RESID 90 (K): HA 4.795 4.795 4.637 0.158
RESID 90 (K): CA 55.353 55.353 56.162 -0.809
RESID 90 (K): CB 36.763 36.763 33.109 3.654
RESID 91 (W): N 125.457 125.457 127.936 -2.479
RESID 91 (W): HA 5.514 5.514 5.173 0.341
RESID 91 (W): CA 52.510 52.510 55.609 -3.099
RESID 91 (W): CB 34.752 34.752 30.134 4.618
RESID 92 (E): N 123.111 123.111 126.067 -2.956
RESID 92 (E): HA 4.875 4.875 4.238 0.637
RESID 92 (E): C 176.109 176.109 177.320 -1.211
RESID 92 (E): CA 53.610 53.610 56.492 -2.882
RESID 92 (E): CB 33.384 33.384 31.625 1.760
RESID 93 (N): N 126.757 126.757 122.311 4.446
RESID 93 (N): HA 4.403 4.403 4.452 -0.049
RESID 93 (N): CA 54.992 54.992 56.420 -1.428
RESID 93 (N): CB 37.603 37.603 38.841 -1.238
RESID 94 (A): N 130.509 130.509 120.671 9.838
RESID 94 (A): HA 4.205 4.205 4.016 0.189
RESID 94 (A): CA 52.062 52.062 54.191 -2.129
RESID 94 (A): CB 19.010 19.010 16.970 2.040
RESID 95 (S): N 114.601 114.601 114.594 0.007
RESID 95 (S): HA 4.545 4.545 4.795 -0.250
RESID 95 (S): CA 54.544 54.544 55.048 -0.504
RESID 95 (S): CB 63.081 63.081 63.876 -0.795
RESID 96 (P): HA 4.304 4.304 4.385 -0.081
RESID 96 (P): CA 64.589 64.589 64.335 0.254
RESID 96 (P): CB 32.258 32.258 31.965 0.293
RESID 97 (K): N 118.117 118.117 118.095 0.022
RESID 97 (K): HA 4.148 4.148 4.043 0.105
RESID 97 (K): CA 57.447 57.447 58.917 -1.470
RESID 97 (K): CB 31.991 31.991 31.118 0.873
RESID 98 (D): N 119.820 119.820 118.448 1.372
RESID 98 (D): HA 4.325 4.325 4.556 -0.231
RESID 98 (D): CA 54.598 54.598 55.032 -0.434
RESID 98 (D): CB 40.782 40.782 41.653 -0.871
RESID 99 (G): N 107.593 107.593 106.101 1.492
RESID 99 (G): CA 45.636 45.636 44.686 0.950
RESID 100 (N): N 119.859 119.859 119.147 0.712
RESID 100 (N): HA 4.720 4.720 4.730 -0.010
RESID 100 (N): C 175.832 175.832 175.526 0.306
RESID 100 (N): CA 53.853 53.853 54.185 -0.332
RESID 100 (N): CB 38.772 38.772 38.956 -0.184
RESID 101 (S): N 117.380 117.380 115.511 1.869
RESID 101 (S): HA 4.533 4.533 4.751 -0.218
RESID 101 (S): C 175.075 175.075 174.039 1.036
RESID 101 (S): CA 57.658 57.658 57.957 -0.299
RESID 101 (S): CB 64.927 64.927 65.351 -0.424
RESID 102 (D): N 123.193 123.193 123.853 -0.660
RESID 102 (D): HA 4.606 4.606 5.059 -0.453
RESID 102 (D): C 177.297 177.297 176.529 0.768
RESID 102 (D): CA 55.558 55.558 53.433 2.125
RESID 102 (D): CB 40.668 40.668 40.014 0.654
RESID 103 (K): N 117.188 117.188 117.982 -0.794
RESID 103 (K): HA 5.397 5.397 4.465 0.932
RESID 103 (K): CA 55.561 55.561 55.161 0.400
RESID 103 (K): CB 39.951 39.951 33.925 6.026
RESID 104 (R): N 122.088 122.088 121.385 0.703
RESID 104 (R): HA 4.808 4.808 4.983 -0.175
RESID 104 (R): C 174.517 174.517 175.388 -0.871
RESID 104 (R): CA 55.684 55.684 54.913 0.771
RESID 104 (R): CB 33.949 33.949 31.581 2.368
RESID 105 (L): N 126.226 126.226 127.202 -0.976
RESID 105 (L): HA 5.489 5.489 4.444 1.045
RESID 105 (L): CA 55.142 55.142 55.151 -0.010
RESID 105 (L): CB 45.852 45.852 42.310 3.542
RESID 106 (E): N 120.408 120.408 119.006 1.402
RESID 106 (E): HA 5.345 5.345 5.047 0.298
RESID 106 (E): CA 54.248 54.248 54.772 -0.524
RESID 106 (E): CB 34.552 34.552 30.922 3.630
RESID 107 (K): N 127.864 127.864 118.352 9.512
RESID 107 (K): HA 3.474 3.474 3.206 0.268
RESID 107 (K): CA 56.904 56.904 57.356 -0.452
RESID 107 (K): CB 32.373 32.373 32.108 0.265
RESID 108 (Y): N 127.870 127.870 124.884 2.986
RESID 108 (Y): HA 4.441 4.441 4.406 0.035
RESID 108 (Y): CA 57.519 57.519 56.897 0.622
RESID 108 (Y): CB 40.123 40.123 37.671 2.452
RESID 109 (N): N 123.534 123.534 124.817 -1.283
RESID 109 (N): HA 4.576 4.576 4.029 0.547
RESID 109 (N): CA 53.020 53.020 53.536 -0.516
RESID 109 (N): CB 40.596 40.596 38.037 2.559
N HA C CA CB H
RESID 3 (E): -3.069 -0.150 ----- 0.594 -0.195 -----
RESID 4 (D): 0.476 0.075 ----- -0.267 0.833 -----
RESID 5 (D): 1.289 -0.103 ----- -0.146 -0.080 -----
RESID 6 (K): 1.475 -0.524 ----- 1.086 -0.619 -----
RESID 7 (V): 4.684 -0.547 ----- 1.791 -1.068 -----
RESID 8 (E): 4.218 -0.011 ----- -1.593 0.016 -----
RESID 9 (I): -0.429 -0.166 ----- -1.851 -1.085 -----
RESID 10 (P): ----- -0.010 ----- 0.548 0.736 -----
RESID 11 (Q): -4.933 -0.064 -0.897 -1.554 -0.238 -----
RESID 12 (L): -0.918 -0.397 ----- 0.864 0.763 -----
RESID 13 (V): -4.968 0.386 ----- 1.138 1.149 -----
RESID 14 (G): 8.434 ----- ----- -1.106 ----- -----
RESID 15 (K): 3.597 0.445 ----- 0.951 0.402 -----
RESID 16 (W): 1.589 0.064 ----- -0.142 3.035 -----
RESID 17 (I): -2.099 0.182 ----- -2.561 0.639 -----
RESID 18 (V): -2.455 -0.203 ----- 2.258 0.338 -----
RESID 19 (K): 6.778 0.215 ----- -2.092 2.545 -----
RESID 20 (E): -1.371 -0.259 ----- -0.218 1.121 -----
RESID 21 (P): ----- 0.088 ----- 0.029 2.273 -----
RESID 22 (V): 1.268 0.034 ----- 0.164 0.536 -----
RESID 23 (L): 5.316 -0.254 ----- 0.550 -0.522 -----
RESID 24 (Q): -2.433 0.066 ----- -1.544 1.117 -----
RESID 25 (D): -0.132 -0.016 ----- 0.437 0.079 -----
RESID 26 (D): -1.771 0.198 ----- -0.363 -0.364 -----
RESID 27 (F): -0.750 0.015 ----- -1.547 2.027 -----
RESID 28 (V): 1.300 -0.218 ----- 1.019 0.745 -----
RESID 29 (T): 7.720 -0.075 ----- 0.428 -1.226 -----
RESID 30 (C): -0.843 0.735 ----- -2.315 4.148 -----
RESID 31 (Y): -0.781 0.322 ----- -2.035 5.202 -----
RESID 32 (T): -4.172 0.291 ----- 0.099 1.549 -----
RESID 33 (F): -5.882 0.468 ----- -0.705 1.223 -----
RESID 34 (N): -2.804 0.592 ----- 1.015 0.289 -----
RESID 35 (A): 5.435 0.422 ----- 0.696 -0.553 -----
RESID 36 (D): 1.349 -0.397 ----- -1.167 -0.633 -----
RESID 37 (K): -9.562 -1.416 ----- 2.450 -6.720 -----
RESID 38 (T): -6.421 0.361 ----- -1.079 2.320 -----
RESID 39 (Y): 0.363 0.209 ----- 0.069 2.139 -----
RESID 40 (E): -0.684 0.024 ----- -0.980 0.904 -----
RESID 41 (V): 0.364 0.914 ----- -0.875 -1.332 -----
RESID 42 (Y): 3.513 0.067 ----- -1.861 1.652 -----
RESID 43 (T): -1.147 -0.131 ----- 0.679 -0.939 -----
RESID 44 (G): -3.369 ----- ----- -0.529 ----- -----
RESID 45 (S): 4.491 0.409 ----- -2.345 1.789 -----
RESID 46 (P): ----- -0.046 ----- 0.530 0.251 -----
RESID 47 (L): -1.572 0.082 ----- -1.479 0.735 -----
RESID 48 (S): 5.611 -0.104 ----- 0.525 0.230 -----
RESID 49 (N): 3.834 0.220 ----- 0.876 2.530 -----
RESID 50 (G): 0.236 ----- ----- -0.722 ----- -----
RESID 51 (V): -0.189 0.021 ----- -0.122 0.287 -----
RESID 52 (P): ----- -0.252 ----- 0.546 0.172 -----
RESID 53 (F): 4.017 -0.197 ----- 0.991 -1.876 -----
RESID 54 (R): 4.237 -0.024 ----- 0.454 -0.481 -----
RESID 55 (G): 1.853 ----- ----- 0.284 ----- -----
RESID 56 (T): -3.903 0.609 ----- -0.853 1.566 -----
RESID 57 (Y): -10.724 1.014 ----- -1.367 3.761 -----
RESID 58 (I): 0.239 0.474 ----- 0.325 0.880 -----
RESID 59 (I): 5.744 0.390 ----- -1.402 0.059 -----
RESID 60 (S): 8.947 0.203 ----- -1.940 -1.925 -----
RESID 61 (L): 7.695 -0.698 ----- 3.336 -0.484 -----
RESID 62 (D): -1.517 -0.092 ----- 0.727 -1.536 -----
RESID 63 (E): -0.695 -0.104 ----- -1.233 1.570 -----
RESID 64 (K): -1.850 ----- ----- ----- ----- -----
RESID 65 (L): 6.591 0.640 ----- 0.548 4.043 -----
RESID 66 (I): 0.740 0.632 ----- -2.386 5.189 -----
RESID 67 (K): -2.722 -0.250 ----- 0.270 2.087 -----
RESID 68 (L): 3.210 0.191 ----- 0.698 -3.175 -----
RESID 69 (Y): -4.400 -0.298 ----- -0.113 1.337 -----
RESID 70 (D): -4.139 -0.114 ----- -0.611 -0.227 -----
RESID 71 (K): 0.755 -0.055 ----- 0.097 -0.067 -----
RESID 72 (E): 0.573 -0.353 ----- 0.327 0.006 -----
RESID 73 (E): -3.312 -0.582 ----- 0.507 -0.676 -----
RESID 74 (H): 0.021 0.312 ----- -2.076 -1.141 -----
RESID 75 (C): 1.791 0.521 ----- 0.392 0.593 -----
RESID 76 (T): 6.717 -0.058 ----- -0.891 -0.952 -----
RESID 77 (E): 1.062 -0.405 ----- -0.538 0.492 -----
RESID 78 (Q): 1.708 0.053 ----- -0.031 -0.575 -----
RESID 79 (Y): -1.388 -0.170 ----- -0.905 -0.100 -----
RESID 80 (H): -1.045 0.630 ----- -0.821 -1.748 -----
RESID 81 (I): 0.133 0.902 ----- -1.554 1.043 -----
RESID 82 (L): -1.384 -0.436 ----- -0.176 0.345 -----
RESID 83 (K): -0.204 -0.453 ----- 0.493 0.130 -----
RESID 84 (L): 7.883 -0.442 ----- -0.243 -1.737 -----
RESID 85 (T): 4.604 -0.378 ----- -1.371 0.851 -----
RESID 86 (S): -7.878 -0.220 ----- -1.194 -0.004 -----
RESID 87 (K): 1.251 0.071 ----- 1.207 3.266 -----
RESID 88 (E): -1.678 0.363 ----- -0.158 1.381 -----
RESID 89 (M): -3.604 -0.007 ----- -1.169 -0.145 -----
RESID 90 (K): -3.655 0.158 ----- -0.809 3.654 -----
RESID 91 (W): -2.479 0.341 ----- -3.099 4.618 -----
RESID 92 (E): -2.956 0.637 -1.211 -2.882 1.760 -----
RESID 93 (N): 4.446 -0.049 ----- -1.428 -1.238 -----
RESID 94 (A): 9.838 0.189 ----- -2.129 2.040 -----
RESID 95 (S): 0.007 -0.250 ----- -0.504 -0.795 -----
RESID 96 (P): ----- -0.081 ----- 0.254 0.293 -----
RESID 97 (K): 0.022 0.105 ----- -1.470 0.873 -----
RESID 98 (D): 1.372 -0.231 ----- -0.434 -0.871 -----
RESID 99 (G): 1.492 ----- ----- 0.950 ----- -----
RESID 100 (N): 0.712 -0.010 0.306 -0.332 -0.184 -----
RESID 101 (S): 1.869 -0.218 1.036 -0.299 -0.424 -----
RESID 102 (D): -0.660 -0.453 0.768 2.125 0.654 -----
RESID 103 (K): -0.794 0.932 ----- 0.400 6.026 -----
RESID 104 (R): 0.703 -0.175 -0.871 0.771 2.368 -----
RESID 105 (L): -0.976 1.045 ----- -0.010 3.542 -----
RESID 106 (E): 1.402 0.298 ----- -0.524 3.630 -----
RESID 107 (K): 9.512 0.268 ----- -0.452 0.265 -----
RESID 108 (Y): 2.986 0.035 ----- 0.622 2.452 -----
RESID 109 (N): -1.283 0.547 ----- -0.516 2.559 -----
DATA CS_STAT_INFO N RMS: 3.965 ppm Count: 102 Average Difference: -0.505 +/- 3.952 ppm
DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 102 Average Difference: -0.063 +/- 0.399 ppm
DATA CS_STAT_INFO C RMS: 0.893 ppm Count: 6 Average Difference: 0.145 +/- 0.965 ppm
DATA CS_STAT_INFO CA RMS: 1.215 ppm Count: 107 Average Difference: 0.295 +/- 1.184 ppm
DATA CS_STAT_INFO CB RMS: 1.975 ppm Count: 102 Average Difference: -0.699 +/- 1.856 ppm
DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
############################################################################
For conformer 14:
Atom Original Corrected SPARTA Difference
RESID 2 (D): HA 4.520 4.520 4.247 0.273
RESID 2 (D): CA 55.206 55.206 54.688 0.518
RESID 2 (D): CB 41.225 41.225 41.017 0.208
RESID 3 (E): N 119.869 119.869 120.226 -0.357
RESID 3 (E): HA 4.199 4.199 4.351 -0.152
RESID 3 (E): CA 57.029 57.029 56.688 0.341
RESID 3 (E): CB 29.820 29.820 28.474 1.346
RESID 4 (D): N 119.650 119.650 119.487 0.163
RESID 4 (D): HA 4.440 4.440 4.760 -0.320
RESID 4 (D): CA 55.118 55.118 53.826 1.292
RESID 4 (D): CB 41.245 41.245 41.316 -0.071
RESID 5 (D): N 119.339 119.339 119.318 0.021
RESID 5 (D): HA 4.630 4.630 4.734 -0.104
RESID 5 (D): CA 53.761 53.761 54.311 -0.550
RESID 5 (D): CB 40.866 40.866 42.005 -1.139
RESID 6 (K): N 121.265 121.265 119.765 1.500
RESID 6 (K): HA 4.217 4.217 4.666 -0.449
RESID 6 (K): CA 56.109 56.109 54.829 1.280
RESID 6 (K): CB 33.916 33.916 35.328 -1.412
RESID 7 (V): N 122.743 122.743 123.558 -0.815
RESID 7 (V): HA 4.051 4.051 4.138 -0.087
RESID 7 (V): CA 62.504 62.504 62.318 0.187
RESID 7 (V): CB 33.738 33.738 32.585 1.153
RESID 8 (E): N 129.254 129.254 126.303 2.951
RESID 8 (E): HA 4.604 4.604 4.570 0.034
RESID 8 (E): CA 54.083 54.083 54.818 -0.735
RESID 8 (E): CB 30.047 30.047 31.413 -1.365
RESID 9 (I): N 123.662 123.662 125.431 -1.769
RESID 9 (I): HA 3.819 3.819 3.927 -0.108
RESID 9 (I): CA 63.426 63.426 65.238 -1.812
RESID 9 (I): CB 34.840 34.840 36.059 -1.219
RESID 10 (P): HA 4.338 4.338 4.512 -0.174
RESID 10 (P): CA 65.786 65.786 64.052 1.734
RESID 10 (P): CB 31.859 31.859 31.109 0.750
RESID 11 (Q): N 112.602 112.602 118.697 -6.095
RESID 11 (Q): HA 4.222 4.222 4.282 -0.060
RESID 11 (Q): C 176.461 176.461 177.879 -1.418
RESID 11 (Q): CA 55.805 55.805 57.026 -1.221
RESID 11 (Q): CB 27.861 27.861 28.752 -0.891
RESID 12 (L): N 119.555 119.555 122.898 -3.343
RESID 12 (L): HA 3.908 3.908 4.187 -0.279
RESID 12 (L): CA 58.115 58.115 58.014 0.101
RESID 12 (L): CB 43.303 43.303 41.655 1.648
RESID 13 (V): N 112.720 112.720 117.257 -4.537
RESID 13 (V): HA 3.752 3.752 3.990 -0.238
RESID 13 (V): CA 64.717 64.717 64.143 0.574
RESID 13 (V): CB 32.029 32.029 31.358 0.671
RESID 14 (G): N 116.042 116.042 107.637 8.405
RESID 14 (G): CA 43.751 43.751 44.674 -0.923
RESID 15 (K): N 120.788 120.788 117.558 3.230
RESID 15 (K): HA 5.185 5.185 4.490 0.695
RESID 15 (K): CA 55.797 55.797 55.410 0.387
RESID 15 (K): CB 35.159 35.159 34.059 1.100
RESID 16 (W): N 123.983 123.983 121.361 2.622
RESID 16 (W): HA 4.915 4.915 4.806 0.109
RESID 16 (W): CA 55.800 55.800 56.301 -0.501
RESID 16 (W): CB 34.179 34.179 32.449 1.730
RESID 17 (I): N 122.229 122.229 122.812 -0.583
RESID 17 (I): HA 4.892 4.892 4.679 0.213
RESID 17 (I): CA 58.782 58.782 60.038 -1.256
RESID 17 (I): CB 40.584 40.584 41.343 -0.759
RESID 18 (V): N 126.326 126.326 125.014 1.312
RESID 18 (V): HA 3.841 3.841 4.221 -0.380
RESID 18 (V): CA 64.643 64.643 61.409 3.234
RESID 18 (V): CB 31.568 31.568 31.491 0.077
RESID 19 (K): N 129.061 129.061 119.200 9.861
RESID 19 (K): HA 4.456 4.456 4.224 0.232
RESID 19 (K): CA 54.524 54.524 57.018 -2.494
RESID 19 (K): CB 33.173 33.173 31.958 1.215
RESID 20 (E): N 118.305 118.305 118.205 0.100
RESID 20 (E): HA 4.390 4.390 4.754 -0.364
RESID 20 (E): CA 54.118 54.118 53.014 1.103
RESID 20 (E): CB 33.513 33.513 31.335 2.178
RESID 21 (P): HA 4.607 4.607 4.326 0.281
RESID 21 (P): CA 62.630 62.630 62.809 -0.179
RESID 21 (P): CB 34.790 34.790 32.433 2.357
RESID 22 (V): N 119.998 119.998 119.000 0.998
RESID 22 (V): HA 4.017 4.017 3.953 0.064
RESID 22 (V): CA 62.374 62.374 63.006 -0.632
RESID 22 (V): CB 32.937 32.937 31.980 0.957
RESID 23 (L): N 128.343 128.343 127.862 0.481
RESID 23 (L): HA 4.447 4.447 4.498 -0.051
RESID 23 (L): CA 54.190 54.190 55.017 -0.827
RESID 23 (L): CB 42.828 42.828 42.681 0.147
RESID 24 (Q): N 117.971 117.971 117.926 0.045
RESID 24 (Q): HA 4.260 4.260 4.692 -0.432
RESID 24 (Q): CA 55.598 55.598 55.140 0.458
RESID 24 (Q): CB 30.104 30.104 30.718 -0.615
RESID 25 (D): N 117.501 117.501 118.624 -1.123
RESID 25 (D): HA 4.206 4.206 4.431 -0.225
RESID 25 (D): CA 55.769 55.769 55.711 0.058
RESID 25 (D): CB 39.962 39.962 40.544 -0.582
RESID 26 (D): N 112.782 112.782 115.866 -3.084
RESID 26 (D): HA 4.335 4.335 4.142 0.193
RESID 26 (D): CA 55.159 55.159 55.258 -0.099
RESID 26 (D): CB 39.737 39.737 38.944 0.793
RESID 27 (F): N 118.623 118.623 118.249 0.374
RESID 27 (F): HA 4.427 4.427 4.815 -0.388
RESID 27 (F): CA 58.011 58.011 57.192 0.819
RESID 27 (F): CB 40.533 40.533 42.881 -2.348
RESID 28 (V): N 119.117 119.117 118.543 0.574
RESID 28 (V): HA 4.500 4.500 4.362 0.138
RESID 28 (V): CA 60.900 60.900 61.428 -0.528
RESID 28 (V): CB 36.175 36.175 35.601 0.574
RESID 29 (T): N 124.304 124.304 117.279 7.025
RESID 29 (T): HA 5.212 5.212 5.095 0.117
RESID 29 (T): CA 62.051 62.051 60.849 1.202
RESID 29 (T): CB 70.541 70.541 71.493 -0.952
RESID 30 (C): N 123.969 123.969 118.801 5.168
RESID 30 (C): HA 5.581 5.581 5.500 0.081
RESID 30 (C): CA 56.066 56.066 55.450 0.616
RESID 30 (C): CB 31.010 31.010 31.229 -0.219
RESID 31 (Y): N 125.131 125.131 120.827 4.304
RESID 31 (Y): HA 5.165 5.165 4.961 0.204
RESID 31 (Y): CA 57.270 57.270 56.953 0.318
RESID 31 (Y): CB 43.631 43.631 40.563 3.068
RESID 32 (T): N 118.682 118.682 121.373 -2.691
RESID 32 (T): HA 5.122 5.122 4.941 0.181
RESID 32 (T): CA 61.828 61.828 61.721 0.107
RESID 32 (T): CB 70.848 70.848 69.028 1.820
RESID 33 (F): N 123.161 123.161 126.468 -3.307
RESID 33 (F): HA 4.844 4.844 4.519 0.325
RESID 33 (F): CA 57.983 57.983 58.551 -0.568
RESID 33 (F): CB 40.905 40.905 39.759 1.146
RESID 34 (N): N 119.699 119.699 116.962 2.737
RESID 34 (N): HA 5.355 5.355 5.134 0.221
RESID 34 (N): CA 52.483 52.483 51.494 0.989
RESID 34 (N): CB 41.443 41.443 41.528 -0.085
RESID 35 (A): N 128.044 128.044 123.038 5.006
RESID 35 (A): HA 4.167 4.167 4.090 0.077
RESID 35 (A): CA 54.814 54.814 55.491 -0.677
RESID 35 (A): CB 18.405 18.405 19.128 -0.723
RESID 36 (D): N 116.944 116.944 112.644 4.300
RESID 36 (D): HA 4.437 4.437 4.802 -0.365
RESID 36 (D): CA 53.395 53.395 54.501 -1.106
RESID 36 (D): CB 39.512 39.512 41.223 -1.711
RESID 37 (K): N 108.202 108.202 120.194 -11.992
RESID 37 (K): HA 3.264 3.264 4.224 -0.960
RESID 37 (K): CA 59.074 59.074 57.387 1.687
RESID 37 (K): CB 27.597 27.597 32.849 -5.252
RESID 38 (T): N 107.877 107.877 105.490 2.387
RESID 38 (T): HA 5.403 5.403 4.883 0.520
RESID 38 (T): CA 61.011 61.011 60.139 0.873
RESID 38 (T): CB 72.829 72.829 70.937 1.892
RESID 39 (Y): N 117.837 117.837 117.981 -0.144
RESID 39 (Y): HA 5.714 5.714 5.396 0.318
RESID 39 (Y): CA 55.742 55.742 55.686 0.056
RESID 39 (Y): CB 43.579 43.579 41.932 1.647
RESID 40 (E): N 118.677 118.677 119.128 -0.451
RESID 40 (E): HA 5.253 5.253 5.295 -0.042
RESID 40 (E): CA 54.059 54.059 54.633 -0.574
RESID 40 (E): CB 34.955 34.955 34.220 0.735
RESID 41 (V): N 121.838 121.838 122.061 -0.223
RESID 41 (V): HA 5.159 5.159 4.969 0.190
RESID 41 (V): CA 59.540 59.540 60.043 -0.503
RESID 41 (V): CB 35.324 35.324 35.507 -0.183
RESID 42 (Y): N 126.740 126.740 121.738 5.002
RESID 42 (Y): HA 4.815 4.815 4.983 -0.168
RESID 42 (Y): CA 56.841 56.841 57.115 -0.274
RESID 42 (Y): CB 42.293 42.293 39.937 2.356
RESID 43 (T): N 122.111 122.111 117.419 4.692
RESID 43 (T): HA 5.126 5.126 5.065 0.061
RESID 43 (T): CA 60.915 60.915 60.086 0.830
RESID 43 (T): CB 70.667 70.667 71.239 -0.572
RESID 44 (G): N 112.123 112.123 113.113 -0.990
RESID 44 (G): CA 45.038 45.038 45.743 -0.706
RESID 45 (S): N 118.181 118.181 117.230 0.951
RESID 45 (S): HA 4.736 4.736 4.407 0.329
RESID 45 (S): CA 55.721 55.721 57.712 -1.991
RESID 45 (S): CB 64.234 64.234 63.459 0.775
RESID 46 (P): HA 4.278 4.278 4.423 -0.145
RESID 46 (P): CA 64.903 64.903 63.852 1.051
RESID 46 (P): CB 32.100 32.100 31.762 0.338
RESID 47 (L): N 115.053 115.053 119.060 -4.007
RESID 47 (L): HA 4.276 4.276 4.508 -0.232
RESID 47 (L): CA 54.820 54.820 54.033 0.787
RESID 47 (L): CB 42.497 42.497 42.541 -0.044
RESID 48 (S): N 114.930 114.930 114.773 0.157
RESID 48 (S): HA 4.418 4.418 4.263 0.155
RESID 48 (S): CA 57.896 57.896 59.230 -1.334
RESID 48 (S): CB 64.328 64.328 62.674 1.654
RESID 49 (N): N 121.801 121.801 118.406 3.395
RESID 49 (N): HA 4.683 4.683 3.244 1.439
RESID 49 (N): CA 53.247 53.247 53.846 -0.599
RESID 49 (N): CB 39.147 39.147 38.227 0.919
RESID 50 (G): N 108.685 108.685 106.544 2.141
RESID 50 (G): CA 45.049 45.049 46.559 -1.510
RESID 51 (V): N 121.162 121.162 119.881 1.281
RESID 51 (V): HA 4.394 4.394 4.365 0.029
RESID 51 (V): CA 59.658 59.658 59.141 0.517
RESID 51 (V): CB 33.484 33.484 33.259 0.225
RESID 52 (P): HA 4.661 4.661 4.700 -0.039
RESID 52 (P): CA 62.893 62.893 62.138 0.755
RESID 52 (P): CB 32.896 32.896 32.613 0.283
RESID 53 (F): N 123.537 123.537 122.247 1.290
RESID 53 (F): HA 4.578 4.578 4.620 -0.042
RESID 53 (F): CA 57.762 57.762 56.096 1.666
RESID 53 (F): CB 40.652 40.652 41.448 -0.796
RESID 54 (R): N 124.570 124.570 124.484 0.086
RESID 54 (R): HA 4.894 4.894 5.083 -0.189
RESID 54 (R): CA 54.601 54.601 54.132 0.469
RESID 54 (R): CB 33.401 33.401 34.087 -0.686
RESID 55 (G): N 107.998 107.998 109.254 -1.256
RESID 55 (G): CA 45.542 45.542 45.193 0.349
RESID 56 (T): N 114.021 114.021 116.130 -2.109
RESID 56 (T): HA 5.777 5.777 4.992 0.785
RESID 56 (T): CA 60.409 60.409 60.823 -0.414
RESID 56 (T): CB 72.641 72.641 70.193 2.448
RESID 57 (Y): N 115.684 115.684 125.759 -10.075
RESID 57 (Y): HA 6.256 6.256 5.177 1.079
RESID 57 (Y): CA 55.645 55.645 57.197 -1.552
RESID 57 (Y): CB 43.352 43.352 39.795 3.557
RESID 58 (I): N 118.048 118.048 119.320 -1.272
RESID 58 (I): HA 4.355 4.355 4.240 0.115
RESID 58 (I): CA 60.009 60.009 59.660 0.349
RESID 58 (I): CB 42.925 42.925 41.817 1.108
RESID 59 (I): N 124.887 124.887 122.818 2.069
RESID 59 (I): HA 5.004 5.004 4.553 0.451
RESID 59 (I): CA 58.275 58.275 59.578 -1.303
RESID 59 (I): CB 40.709 40.709 39.339 1.370
RESID 60 (S): N 122.768 122.768 115.667 7.101
RESID 60 (S): HA 4.835 4.835 4.721 0.114
RESID 60 (S): CA 55.735 55.735 57.129 -1.394
RESID 60 (S): CB 63.250 63.250 64.917 -1.667
RESID 61 (L): N 129.303 129.303 124.548 4.755
RESID 61 (L): HA 3.846 3.846 4.230 -0.384
RESID 61 (L): CA 58.659 58.659 56.241 2.418
RESID 61 (L): CB 41.962 41.962 42.511 -0.549
RESID 62 (D): N 118.454 118.454 118.377 0.077
RESID 62 (D): HA 4.303 4.303 4.340 -0.037
RESID 62 (D): CA 57.114 57.114 56.487 0.627
RESID 62 (D): CB 40.178 40.178 41.450 -1.272
RESID 63 (E): N 115.083 115.083 114.276 0.807
RESID 63 (E): HA 4.231 4.231 4.312 -0.081
RESID 63 (E): CA 55.915 55.915 57.286 -1.371
RESID 63 (E): CB 31.398 31.398 29.982 1.416
RESID 64 (K): N 117.578 117.578 119.151 -1.573
RESID 65 (L): N 119.527 119.527 112.728 6.799
RESID 65 (L): HA 5.150 5.150 4.570 0.580
RESID 65 (L): CA 53.355 53.355 52.672 0.683
RESID 65 (L): CB 47.627 47.627 44.039 3.588
RESID 66 (I): N 123.527 123.527 121.054 2.473
RESID 66 (I): HA 5.003 5.003 4.390 0.613
RESID 66 (I): CA 58.348 58.348 61.489 -3.141
RESID 66 (I): CB 42.093 42.093 38.546 3.547
RESID 67 (K): N 125.168 125.168 128.586 -3.418
RESID 67 (K): HA 4.407 4.407 4.810 -0.403
RESID 67 (K): CA 55.282 55.282 54.064 1.218
RESID 67 (K): CB 36.248 36.248 36.460 -0.212
RESID 68 (L): N 123.218 123.218 122.315 0.903
RESID 68 (L): HA 4.798 4.798 4.383 0.415
RESID 68 (L): CA 54.830 54.830 53.203 1.627
RESID 68 (L): CB 40.826 40.826 41.608 -0.782
RESID 69 (Y): N 119.751 119.751 124.734 -4.983
RESID 69 (Y): HA 5.424 5.424 5.289 0.135
RESID 69 (Y): CA 57.166 57.166 56.771 0.395
RESID 69 (Y): CB 42.319 42.319 39.875 2.444
RESID 70 (D): N 120.335 120.335 123.610 -3.275
RESID 70 (D): HA 5.042 5.042 4.992 0.050
RESID 70 (D): CA 52.428 52.428 52.639 -0.211
RESID 70 (D): CB 42.210 42.210 43.407 -1.197
RESID 71 (K): N 117.975 117.975 119.601 -1.626
RESID 71 (K): HA 4.205 4.205 3.949 0.256
RESID 71 (K): CA 58.189 58.189 59.087 -0.898
RESID 71 (K): CB 32.224 32.224 32.074 0.150
RESID 72 (E): N 119.779 119.779 120.479 -0.700
RESID 72 (E): HA 4.276 4.276 4.601 -0.325
RESID 72 (E): CA 55.823 55.823 56.134 -0.311
RESID 72 (E): CB 29.639 29.639 30.335 -0.696
RESID 73 (E): N 112.572 112.572 117.761 -5.189
RESID 73 (E): HA 3.606 3.606 4.001 -0.395
RESID 73 (E): CA 58.091 58.091 57.697 0.394
RESID 73 (E): CB 26.900 26.900 28.076 -1.176
RESID 74 (H): N 118.561 118.561 119.209 -0.648
RESID 74 (H): HA 4.872 4.872 4.832 0.040
RESID 74 (H): CA 54.491 54.491 55.335 -0.844
RESID 74 (H): CB 28.650 28.650 29.755 -1.105
RESID 75 (C): N 126.459 126.459 125.548 0.911
RESID 75 (C): HA 4.050 4.050 4.565 -0.515
RESID 75 (C): CA 58.539 58.539 56.508 2.031
RESID 75 (C): CB 26.305 26.305 26.101 0.204
RESID 76 (T): N 123.868 123.868 117.237 6.631
RESID 76 (T): HA 4.115 4.115 4.312 -0.197
RESID 76 (T): CA 62.701 62.701 63.718 -1.017
RESID 76 (T): CB 68.451 68.451 69.817 -1.366
RESID 77 (E): N 120.185 120.185 118.559 1.626
RESID 77 (E): HA 4.175 4.175 4.708 -0.533
RESID 77 (E): CA 54.697 54.697 54.600 0.097
RESID 77 (E): CB 34.100 34.100 34.268 -0.168
RESID 78 (Q): N 118.401 118.401 117.042 1.359
RESID 78 (Q): HA 4.697 4.697 5.059 -0.362
RESID 78 (Q): CA 53.933 53.933 54.232 -0.299
RESID 78 (Q): CB 31.842 31.842 32.445 -0.603
RESID 79 (Y): N 116.069 116.069 118.277 -2.208
RESID 79 (Y): HA 4.850 4.850 4.894 -0.044
RESID 79 (Y): CA 55.999 55.999 56.509 -0.510
RESID 79 (Y): CB 41.813 41.813 41.529 0.284
RESID 80 (H): N 119.747 119.747 121.474 -1.727
RESID 80 (H): HA 5.173 5.173 4.597 0.576
RESID 80 (H): CA 55.121 55.121 57.037 -1.916
RESID 80 (H): CB 29.720 29.720 31.156 -1.436
RESID 81 (I): N 126.268 126.268 125.817 0.451
RESID 81 (I): HA 4.220 4.220 3.768 0.452
RESID 81 (I): CA 61.739 61.739 62.511 -0.772
RESID 81 (I): CB 38.354 38.354 38.065 0.289
RESID 82 (L): N 127.552 127.552 126.405 1.147
RESID 82 (L): HA 4.094 4.094 4.586 -0.492
RESID 82 (L): CA 55.392 55.392 55.209 0.183
RESID 82 (L): CB 43.115 43.115 43.149 -0.034
RESID 83 (K): N 115.809 115.809 118.318 -2.509
RESID 83 (K): HA 4.200 4.200 4.571 -0.371
RESID 83 (K): CA 55.693 55.693 55.457 0.236
RESID 83 (K): CB 36.922 36.922 37.020 -0.097
RESID 84 (L): N 129.953 129.953 122.850 7.103
RESID 84 (L): HA 4.834 4.834 5.093 -0.259
RESID 84 (L): CA 53.614 53.614 54.256 -0.642
RESID 84 (L): CB 43.767 43.767 45.562 -1.796
RESID 85 (T): N 119.648 119.648 114.893 4.755
RESID 85 (T): HA 4.897 4.897 5.368 -0.471
RESID 85 (T): CA 58.717 58.717 60.279 -1.562
RESID 85 (T): CB 72.356 72.356 71.349 1.008
RESID 86 (S): N 108.790 108.790 115.802 -7.012
RESID 86 (S): HA 4.165 4.165 4.401 -0.236
RESID 86 (S): CA 60.370 60.370 61.646 -1.276
RESID 86 (S): CB 63.258 63.258 63.034 0.224
RESID 87 (K): N 116.161 116.161 118.342 -2.181
RESID 87 (K): HA 4.514 4.514 4.394 0.120
RESID 87 (K): CA 56.479 56.479 55.774 0.705
RESID 87 (K): CB 36.364 36.364 33.614 2.750
RESID 88 (E): N 119.485 119.485 119.851 -0.366
RESID 88 (E): HA 5.463 5.463 4.770 0.693
RESID 88 (E): CA 55.595 55.595 56.200 -0.605
RESID 88 (E): CB 35.601 35.601 33.888 1.713
RESID 89 (M): N 122.595 122.595 125.521 -2.926
RESID 89 (M): HA 4.940 4.940 5.058 -0.118
RESID 89 (M): CA 53.785 53.785 53.955 -0.170
RESID 89 (M): CB 36.210 36.210 36.918 -0.708
RESID 90 (K): N 124.449 124.449 121.148 3.301
RESID 90 (K): HA 4.795 4.795 4.846 -0.051
RESID 90 (K): CA 55.353 55.353 55.481 -0.128
RESID 90 (K): CB 36.763 36.763 33.286 3.477
RESID 91 (W): N 125.457 125.457 126.715 -1.258
RESID 91 (W): HA 5.514 5.514 4.992 0.522
RESID 91 (W): CA 52.510 52.510 55.985 -3.475
RESID 91 (W): CB 34.752 34.752 29.558 5.194
RESID 92 (E): N 123.111 123.111 125.145 -2.034
RESID 92 (E): HA 4.875 4.875 4.205 0.670
RESID 92 (E): C 176.109 176.109 176.500 -0.391
RESID 92 (E): CA 53.610 53.610 56.724 -3.114
RESID 92 (E): CB 33.384 33.384 31.909 1.475
RESID 93 (N): N 126.757 126.757 123.497 3.260
RESID 93 (N): HA 4.403 4.403 4.426 -0.023
RESID 93 (N): CA 54.992 54.992 56.692 -1.700
RESID 93 (N): CB 37.603 37.603 38.541 -0.938
RESID 94 (A): N 130.509 130.509 119.401 11.108
RESID 94 (A): HA 4.205 4.205 4.160 0.045
RESID 94 (A): CA 52.062 52.062 54.280 -2.218
RESID 94 (A): CB 19.010 19.010 17.296 1.714
RESID 95 (S): N 114.601 114.601 115.004 -0.403
RESID 95 (S): HA 4.545 4.545 4.965 -0.420
RESID 95 (S): CA 54.544 54.544 55.459 -0.915
RESID 95 (S): CB 63.081 63.081 63.652 -0.571
RESID 96 (P): HA 4.304 4.304 4.218 0.086
RESID 96 (P): CA 64.589 64.589 64.391 0.197
RESID 96 (P): CB 32.258 32.258 31.852 0.406
RESID 97 (K): N 118.117 118.117 117.450 0.667
RESID 97 (K): HA 4.148 4.148 4.014 0.134
RESID 97 (K): CA 57.447 57.447 58.710 -1.263
RESID 97 (K): CB 31.991 31.991 31.390 0.601
RESID 98 (D): N 119.820 119.820 118.823 0.997
RESID 98 (D): HA 4.325 4.325 4.573 -0.248
RESID 98 (D): CA 54.598 54.598 54.234 0.364
RESID 98 (D): CB 40.782 40.782 41.631 -0.849
RESID 99 (G): N 107.593 107.593 107.764 -0.171
RESID 99 (G): CA 45.636 45.636 44.881 0.755
RESID 100 (N): N 119.859 119.859 118.354 1.505
RESID 100 (N): HA 4.720 4.720 5.023 -0.303
RESID 100 (N): C 175.832 175.832 173.622 2.210
RESID 100 (N): CA 53.853 53.853 51.861 1.992
RESID 100 (N): CB 38.772 38.772 41.545 -2.773
RESID 101 (S): N 117.380 117.380 114.111 3.269
RESID 101 (S): HA 4.533 4.533 4.935 -0.402
RESID 101 (S): C 175.075 175.075 173.342 1.733
RESID 101 (S): CA 57.658 57.658 57.456 0.202
RESID 101 (S): CB 64.927 64.927 66.709 -1.782
RESID 102 (D): N 123.193 123.193 122.399 0.794
RESID 102 (D): HA 4.606 4.606 5.537 -0.931
RESID 102 (D): C 177.297 177.297 175.985 1.312
RESID 102 (D): CA 55.558 55.558 52.847 2.711
RESID 102 (D): CB 40.668 40.668 42.229 -1.561
RESID 103 (K): N 117.188 117.188 123.916 -6.728
RESID 103 (K): HA 5.397 5.397 5.026 0.371
RESID 103 (K): CA 55.561 55.561 54.708 0.853
RESID 103 (K): CB 39.951 39.951 35.209 4.742
RESID 104 (R): N 122.088 122.088 118.585 3.503
RESID 104 (R): HA 4.808 4.808 4.706 0.102
RESID 104 (R): C 174.517 174.517 174.329 0.188
RESID 104 (R): CA 55.684 55.684 55.054 0.630
RESID 104 (R): CB 33.949 33.949 30.424 3.526
RESID 105 (L): N 126.226 126.226 125.585 0.641
RESID 105 (L): HA 5.489 5.489 4.452 1.037
RESID 105 (L): CA 55.142 55.142 56.099 -0.957
RESID 105 (L): CB 45.852 45.852 42.417 3.435
RESID 106 (E): N 120.408 120.408 124.562 -4.154
RESID 106 (E): HA 5.345 5.345 4.474 0.871
RESID 106 (E): CA 54.248 54.248 55.298 -1.050
RESID 106 (E): CB 34.552 34.552 29.931 4.621
RESID 107 (K): N 127.864 127.864 117.462 10.402
RESID 107 (K): HA 3.474 3.474 3.643 -0.169
RESID 107 (K): CA 56.904 56.904 57.242 -0.338
RESID 107 (K): CB 32.373 32.373 31.826 0.547
RESID 108 (Y): N 127.870 127.870 122.575 5.295
RESID 108 (Y): HA 4.441 4.441 4.595 -0.154
RESID 108 (Y): CA 57.519 57.519 57.503 0.016
RESID 108 (Y): CB 40.123 40.123 38.547 1.576
RESID 109 (N): N 123.534 123.534 127.678 -4.144
RESID 109 (N): HA 4.576 4.576 4.523 0.053
RESID 109 (N): CA 53.020 53.020 52.804 0.215
RESID 109 (N): CB 40.596 40.596 37.910 2.686
N HA C CA CB H
RESID 3 (E): -0.357 -0.152 ----- 0.341 1.346 -----
RESID 4 (D): 0.163 -0.320 ----- 1.292 -0.071 -----
RESID 5 (D): 0.021 -0.104 ----- -0.550 -1.139 -----
RESID 6 (K): 1.500 -0.449 ----- 1.280 -1.412 -----
RESID 7 (V): -0.815 -0.087 ----- 0.187 1.153 -----
RESID 8 (E): 2.951 0.034 ----- -0.735 -1.365 -----
RESID 9 (I): -1.769 -0.108 ----- -1.812 -1.219 -----
RESID 10 (P): ----- -0.174 ----- 1.734 0.750 -----
RESID 11 (Q): -6.095 -0.060 -1.418 -1.221 -0.891 -----
RESID 12 (L): -3.343 -0.279 ----- 0.101 1.648 -----
RESID 13 (V): -4.537 -0.238 ----- 0.574 0.671 -----
RESID 14 (G): 8.405 ----- ----- -0.923 ----- -----
RESID 15 (K): 3.230 0.695 ----- 0.387 1.100 -----
RESID 16 (W): 2.622 0.109 ----- -0.501 1.730 -----
RESID 17 (I): -0.583 0.213 ----- -1.256 -0.759 -----
RESID 18 (V): 1.312 -0.380 ----- 3.234 0.077 -----
RESID 19 (K): 9.861 0.232 ----- -2.494 1.215 -----
RESID 20 (E): 0.100 -0.364 ----- 1.103 2.178 -----
RESID 21 (P): ----- 0.281 ----- -0.179 2.357 -----
RESID 22 (V): 0.998 0.064 ----- -0.632 0.957 -----
RESID 23 (L): 0.481 -0.051 ----- -0.827 0.147 -----
RESID 24 (Q): 0.045 -0.432 ----- 0.458 -0.615 -----
RESID 25 (D): -1.123 -0.225 ----- 0.058 -0.582 -----
RESID 26 (D): -3.084 0.193 ----- -0.099 0.793 -----
RESID 27 (F): 0.374 -0.388 ----- 0.819 -2.348 -----
RESID 28 (V): 0.574 0.138 ----- -0.528 0.574 -----
RESID 29 (T): 7.025 0.117 ----- 1.202 -0.952 -----
RESID 30 (C): 5.168 0.081 ----- 0.616 -0.219 -----
RESID 31 (Y): 4.304 0.204 ----- 0.318 3.068 -----
RESID 32 (T): -2.691 0.181 ----- 0.107 1.820 -----
RESID 33 (F): -3.307 0.325 ----- -0.568 1.146 -----
RESID 34 (N): 2.737 0.221 ----- 0.989 -0.085 -----
RESID 35 (A): 5.006 0.077 ----- -0.677 -0.723 -----
RESID 36 (D): 4.300 -0.365 ----- -1.106 -1.711 -----
RESID 37 (K): -11.992 -0.960 ----- 1.687 -5.252 -----
RESID 38 (T): 2.387 0.520 ----- 0.873 1.892 -----
RESID 39 (Y): -0.144 0.318 ----- 0.056 1.647 -----
RESID 40 (E): -0.451 -0.042 ----- -0.574 0.735 -----
RESID 41 (V): -0.223 0.190 ----- -0.503 -0.183 -----
RESID 42 (Y): 5.002 -0.168 ----- -0.274 2.356 -----
RESID 43 (T): 4.692 0.061 ----- 0.830 -0.572 -----
RESID 44 (G): -0.990 ----- ----- -0.706 ----- -----
RESID 45 (S): 0.951 0.329 ----- -1.991 0.775 -----
RESID 46 (P): ----- -0.145 ----- 1.051 0.338 -----
RESID 47 (L): -4.007 -0.232 ----- 0.787 -0.044 -----
RESID 48 (S): 0.157 0.155 ----- -1.334 1.654 -----
RESID 49 (N): 3.395 1.439 ----- -0.599 0.919 -----
RESID 50 (G): 2.141 ----- ----- -1.510 ----- -----
RESID 51 (V): 1.281 0.029 ----- 0.517 0.225 -----
RESID 52 (P): ----- -0.039 ----- 0.755 0.283 -----
RESID 53 (F): 1.290 -0.042 ----- 1.666 -0.796 -----
RESID 54 (R): 0.086 -0.189 ----- 0.469 -0.686 -----
RESID 55 (G): -1.256 ----- ----- 0.349 ----- -----
RESID 56 (T): -2.109 0.785 ----- -0.414 2.448 -----
RESID 57 (Y): -10.075 1.079 ----- -1.552 3.557 -----
RESID 58 (I): -1.272 0.115 ----- 0.349 1.108 -----
RESID 59 (I): 2.069 0.451 ----- -1.303 1.370 -----
RESID 60 (S): 7.101 0.114 ----- -1.394 -1.667 -----
RESID 61 (L): 4.755 -0.384 ----- 2.418 -0.549 -----
RESID 62 (D): 0.077 -0.037 ----- 0.627 -1.272 -----
RESID 63 (E): 0.807 -0.081 ----- -1.371 1.416 -----
RESID 64 (K): -1.573 ----- ----- ----- ----- -----
RESID 65 (L): 6.799 0.580 ----- 0.683 3.588 -----
RESID 66 (I): 2.473 0.613 ----- -3.141 3.547 -----
RESID 67 (K): -3.418 -0.403 ----- 1.218 -0.212 -----
RESID 68 (L): 0.903 0.415 ----- 1.627 -0.782 -----
RESID 69 (Y): -4.983 0.135 ----- 0.395 2.444 -----
RESID 70 (D): -3.275 0.050 ----- -0.211 -1.197 -----
RESID 71 (K): -1.626 0.256 ----- -0.898 0.150 -----
RESID 72 (E): -0.700 -0.325 ----- -0.311 -0.696 -----
RESID 73 (E): -5.189 -0.395 ----- 0.394 -1.176 -----
RESID 74 (H): -0.648 0.040 ----- -0.844 -1.105 -----
RESID 75 (C): 0.911 -0.515 ----- 2.031 0.204 -----
RESID 76 (T): 6.631 -0.197 ----- -1.017 -1.366 -----
RESID 77 (E): 1.626 -0.533 ----- 0.097 -0.168 -----
RESID 78 (Q): 1.359 -0.362 ----- -0.299 -0.603 -----
RESID 79 (Y): -2.208 -0.044 ----- -0.510 0.284 -----
RESID 80 (H): -1.727 0.576 ----- -1.916 -1.436 -----
RESID 81 (I): 0.451 0.452 ----- -0.772 0.289 -----
RESID 82 (L): 1.147 -0.492 ----- 0.183 -0.034 -----
RESID 83 (K): -2.509 -0.371 ----- 0.236 -0.097 -----
RESID 84 (L): 7.103 -0.259 ----- -0.642 -1.796 -----
RESID 85 (T): 4.755 -0.471 ----- -1.562 1.008 -----
RESID 86 (S): -7.012 -0.236 ----- -1.276 0.224 -----
RESID 87 (K): -2.181 0.120 ----- 0.705 2.750 -----
RESID 88 (E): -0.366 0.693 ----- -0.605 1.713 -----
RESID 89 (M): -2.926 -0.118 ----- -0.170 -0.708 -----
RESID 90 (K): 3.301 -0.051 ----- -0.128 3.477 -----
RESID 91 (W): -1.258 0.522 ----- -3.475 5.194 -----
RESID 92 (E): -2.034 0.670 -0.391 -3.114 1.475 -----
RESID 93 (N): 3.260 -0.023 ----- -1.700 -0.938 -----
RESID 94 (A): 11.108 0.045 ----- -2.218 1.714 -----
RESID 95 (S): -0.403 -0.420 ----- -0.915 -0.571 -----
RESID 96 (P): ----- 0.086 ----- 0.197 0.406 -----
RESID 97 (K): 0.667 0.134 ----- -1.263 0.601 -----
RESID 98 (D): 0.997 -0.248 ----- 0.364 -0.849 -----
RESID 99 (G): -0.171 ----- ----- 0.755 ----- -----
RESID 100 (N): 1.505 -0.303 2.210 1.992 -2.773 -----
RESID 101 (S): 3.269 -0.402 1.733 0.202 -1.782 -----
RESID 102 (D): 0.794 -0.931 1.312 2.711 -1.561 -----
RESID 103 (K): -6.728 0.371 ----- 0.853 4.742 -----
RESID 104 (R): 3.503 0.102 0.188 0.630 3.526 -----
RESID 105 (L): 0.641 1.037 ----- -0.957 3.435 -----
RESID 106 (E): -4.154 0.871 ----- -1.050 4.621 -----
RESID 107 (K): 10.402 -0.169 ----- -0.338 0.547 -----
RESID 108 (Y): 5.295 -0.154 ----- 0.016 1.576 -----
RESID 109 (N): -4.144 0.053 ----- 0.215 2.686 -----
DATA CS_STAT_INFO N RMS: 3.957 ppm Count: 102 Average Difference: -0.557 +/- 3.937 ppm
DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 102 Average Difference: -0.029 +/- 0.400 ppm
DATA CS_STAT_INFO C RMS: 1.403 ppm Count: 6 Average Difference: -0.606 +/- 1.386 ppm
DATA CS_STAT_INFO CA RMS: 1.199 ppm Count: 107 Average Difference: 0.128 +/- 1.197 ppm
DATA CS_STAT_INFO CB RMS: 1.788 ppm Count: 102 Average Difference: -0.479 +/- 1.732 ppm
DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
############################################################################
For conformer 15:
Atom Original Corrected SPARTA Difference
RESID 2 (D): HA 4.520 4.520 4.710 -0.190
RESID 2 (D): CA 55.206 55.206 54.183 1.023
RESID 2 (D): CB 41.225 41.225 40.387 0.838
RESID 3 (E): N 119.869 119.869 120.574 -0.705
RESID 3 (E): HA 4.199 4.199 4.567 -0.368
RESID 3 (E): CA 57.029 57.029 56.056 0.973
RESID 3 (E): CB 29.820 29.820 29.082 0.737
RESID 4 (D): N 119.650 119.650 123.306 -3.656
RESID 4 (D): HA 4.440 4.440 4.794 -0.354
RESID 4 (D): CA 55.118 55.118 54.212 0.906
RESID 4 (D): CB 41.245 41.245 41.309 -0.063
RESID 5 (D): N 119.339 119.339 120.968 -1.629
RESID 5 (D): HA 4.630 4.630 4.774 -0.144
RESID 5 (D): CA 53.761 53.761 54.288 -0.527
RESID 5 (D): CB 40.866 40.866 42.421 -1.555
RESID 6 (K): N 121.265 121.265 118.005 3.260
RESID 6 (K): HA 4.217 4.217 4.015 0.202
RESID 6 (K): CA 56.109 56.109 56.923 -0.814
RESID 6 (K): CB 33.916 33.916 32.910 1.006
RESID 7 (V): N 122.743 122.743 118.689 4.054
RESID 7 (V): HA 4.051 4.051 5.183 -1.132
RESID 7 (V): CA 62.504 62.504 59.835 2.669
RESID 7 (V): CB 33.738 33.738 34.848 -1.110
RESID 8 (E): N 129.254 129.254 125.706 3.548
RESID 8 (E): HA 4.604 4.604 4.685 -0.081
RESID 8 (E): CA 54.083 54.083 55.170 -1.087
RESID 8 (E): CB 30.047 30.047 33.248 -3.201
RESID 9 (I): N 123.662 123.662 124.315 -0.653
RESID 9 (I): HA 3.819 3.819 4.093 -0.274
RESID 9 (I): CA 63.426 63.426 64.859 -1.433
RESID 9 (I): CB 34.840 34.840 36.395 -1.555
RESID 10 (P): HA 4.338 4.338 4.360 -0.022
RESID 10 (P): CA 65.786 65.786 65.051 0.735
RESID 10 (P): CB 31.859 31.859 31.211 0.648
RESID 11 (Q): N 112.602 112.602 117.553 -4.951
RESID 11 (Q): HA 4.222 4.222 4.186 0.036
RESID 11 (Q): C 176.461 176.461 178.529 -2.068
RESID 11 (Q): CA 55.805 55.805 59.007 -3.202
RESID 11 (Q): CB 27.861 27.861 28.126 -0.265
RESID 12 (L): N 119.555 119.555 120.493 -0.938
RESID 12 (L): HA 3.908 3.908 4.357 -0.449
RESID 12 (L): CA 58.115 58.115 57.988 0.127
RESID 12 (L): CB 43.303 43.303 41.588 1.715
RESID 13 (V): N 112.720 112.720 115.765 -3.045
RESID 13 (V): HA 3.752 3.752 4.303 -0.551
RESID 13 (V): CA 64.717 64.717 63.614 1.103
RESID 13 (V): CB 32.029 32.029 30.350 1.679
RESID 14 (G): N 116.042 116.042 108.884 7.158
RESID 14 (G): CA 43.751 43.751 44.702 -0.951
RESID 15 (K): N 120.788 120.788 118.278 2.510
RESID 15 (K): HA 5.185 5.185 4.875 0.310
RESID 15 (K): CA 55.797 55.797 55.804 -0.007
RESID 15 (K): CB 35.159 35.159 34.306 0.853
RESID 16 (W): N 123.983 123.983 120.212 3.771
RESID 16 (W): HA 4.915 4.915 4.862 0.053
RESID 16 (W): CA 55.800 55.800 56.878 -1.078
RESID 16 (W): CB 34.179 34.179 32.686 1.493
RESID 17 (I): N 122.229 122.229 123.971 -1.742
RESID 17 (I): HA 4.892 4.892 4.812 0.080
RESID 17 (I): CA 58.782 58.782 59.295 -0.513
RESID 17 (I): CB 40.584 40.584 40.739 -0.155
RESID 18 (V): N 126.326 126.326 127.474 -1.148
RESID 18 (V): HA 3.841 3.841 4.054 -0.213
RESID 18 (V): CA 64.643 64.643 63.407 1.236
RESID 18 (V): CB 31.568 31.568 31.487 0.081
RESID 19 (K): N 129.061 129.061 120.512 8.549
RESID 19 (K): HA 4.456 4.456 4.096 0.360
RESID 19 (K): CA 54.524 54.524 57.537 -3.013
RESID 19 (K): CB 33.173 33.173 31.926 1.247
RESID 20 (E): N 118.305 118.305 118.662 -0.357
RESID 20 (E): HA 4.390 4.390 4.648 -0.258
RESID 20 (E): CA 54.118 54.118 53.739 0.379
RESID 20 (E): CB 33.513 33.513 31.760 1.753
RESID 21 (P): HA 4.607 4.607 4.414 0.193
RESID 21 (P): CA 62.630 62.630 62.872 -0.242
RESID 21 (P): CB 34.790 34.790 32.344 2.446
RESID 22 (V): N 119.998 119.998 122.108 -2.110
RESID 22 (V): HA 4.017 4.017 3.990 0.027
RESID 22 (V): CA 62.374 62.374 61.634 0.740
RESID 22 (V): CB 32.937 32.937 32.838 0.099
RESID 23 (L): N 128.343 128.343 125.819 2.524
RESID 23 (L): HA 4.447 4.447 4.632 -0.185
RESID 23 (L): CA 54.190 54.190 54.728 -0.538
RESID 23 (L): CB 42.828 42.828 42.663 0.165
RESID 24 (Q): N 117.971 117.971 117.321 0.650
RESID 24 (Q): HA 4.260 4.260 4.585 -0.325
RESID 24 (Q): CA 55.598 55.598 54.945 0.653
RESID 24 (Q): CB 30.104 30.104 30.087 0.017
RESID 25 (D): N 117.501 117.501 119.364 -1.863
RESID 25 (D): HA 4.206 4.206 4.294 -0.088
RESID 25 (D): CA 55.769 55.769 55.411 0.358
RESID 25 (D): CB 39.962 39.962 40.365 -0.403
RESID 26 (D): N 112.782 112.782 112.227 0.555
RESID 26 (D): HA 4.335 4.335 4.277 0.058
RESID 26 (D): CA 55.159 55.159 55.253 -0.094
RESID 26 (D): CB 39.737 39.737 39.247 0.490
RESID 27 (F): N 118.623 118.623 122.731 -4.108
RESID 27 (F): HA 4.427 4.427 4.090 0.337
RESID 27 (F): CA 58.011 58.011 59.751 -1.740
RESID 27 (F): CB 40.533 40.533 38.484 2.049
RESID 28 (V): N 119.117 119.117 122.580 -3.463
RESID 28 (V): HA 4.500 4.500 3.726 0.774
RESID 28 (V): CA 60.900 60.900 62.725 -1.825
RESID 28 (V): CB 36.175 36.175 30.641 5.534
RESID 29 (T): N 124.304 124.304 117.530 6.774
RESID 29 (T): HA 5.212 5.212 4.446 0.766
RESID 29 (T): CA 62.051 62.051 62.508 -0.457
RESID 29 (T): CB 70.541 70.541 69.497 1.044
RESID 30 (C): N 123.969 123.969 121.615 2.354
RESID 30 (C): HA 5.581 5.581 4.986 0.595
RESID 30 (C): CA 56.066 56.066 58.384 -2.318
RESID 30 (C): CB 31.010 31.010 28.464 2.546
RESID 31 (Y): N 125.131 125.131 123.546 1.585
RESID 31 (Y): HA 5.165 5.165 4.690 0.475
RESID 31 (Y): CA 57.270 57.270 58.419 -1.149
RESID 31 (Y): CB 43.631 43.631 38.936 4.695
RESID 32 (T): N 118.682 118.682 120.803 -2.121
RESID 32 (T): HA 5.122 5.122 4.627 0.495
RESID 32 (T): CA 61.828 61.828 62.170 -0.343
RESID 32 (T): CB 70.848 70.848 68.788 2.060
RESID 33 (F): N 123.161 123.161 127.156 -3.995
RESID 33 (F): HA 4.844 4.844 4.410 0.434
RESID 33 (F): CA 57.983 57.983 57.574 0.409
RESID 33 (F): CB 40.905 40.905 39.991 0.914
RESID 34 (N): N 119.699 119.699 119.091 0.608
RESID 34 (N): HA 5.355 5.355 4.971 0.384
RESID 34 (N): CA 52.483 52.483 52.054 0.429
RESID 34 (N): CB 41.443 41.443 41.117 0.326
RESID 35 (A): N 128.044 128.044 121.702 6.342
RESID 35 (A): HA 4.167 4.167 4.115 0.052
RESID 35 (A): CA 54.814 54.814 55.207 -0.393
RESID 35 (A): CB 18.405 18.405 18.997 -0.592
RESID 36 (D): N 116.944 116.944 111.117 5.827
RESID 36 (D): HA 4.437 4.437 4.733 -0.296
RESID 36 (D): CA 53.395 53.395 54.130 -0.735
RESID 36 (D): CB 39.512 39.512 40.867 -1.355
RESID 37 (K): N 108.202 108.202 119.882 -11.680
RESID 37 (K): HA 3.264 3.264 4.394 -1.130
RESID 37 (K): CA 59.074 59.074 56.932 2.142
RESID 37 (K): CB 27.597 27.597 33.870 -6.273
RESID 38 (T): N 107.877 107.877 111.810 -3.933
RESID 38 (T): HA 5.403 5.403 4.989 0.414
RESID 38 (T): CA 61.011 61.011 60.669 0.342
RESID 38 (T): CB 72.829 72.829 70.958 1.871
RESID 39 (Y): N 117.837 117.837 123.500 -5.663
RESID 39 (Y): HA 5.714 5.714 4.916 0.798
RESID 39 (Y): CA 55.742 55.742 55.797 -0.055
RESID 39 (Y): CB 43.579 43.579 40.427 3.152
RESID 40 (E): N 118.677 118.677 119.352 -0.675
RESID 40 (E): HA 5.253 5.253 4.862 0.392
RESID 40 (E): CA 54.059 54.059 55.918 -1.859
RESID 40 (E): CB 34.955 34.955 33.674 1.281
RESID 41 (V): N 121.838 121.838 120.543 1.295
RESID 41 (V): HA 5.159 5.159 5.235 -0.076
RESID 41 (V): CA 59.540 59.540 60.037 -0.497
RESID 41 (V): CB 35.324 35.324 35.536 -0.212
RESID 42 (Y): N 126.740 126.740 119.801 6.939
RESID 42 (Y): HA 4.815 4.815 4.918 -0.103
RESID 42 (Y): CA 56.841 56.841 57.569 -0.728
RESID 42 (Y): CB 42.293 42.293 42.075 0.218
RESID 43 (T): N 122.111 122.111 121.328 0.783
RESID 43 (T): HA 5.126 5.126 4.227 0.899
RESID 43 (T): CA 60.915 60.915 61.079 -0.164
RESID 43 (T): CB 70.667 70.667 70.471 0.196
RESID 44 (G): N 112.123 112.123 116.311 -4.188
RESID 44 (G): CA 45.038 45.038 44.758 0.280
RESID 45 (S): N 118.181 118.181 115.441 2.740
RESID 45 (S): HA 4.736 4.736 4.273 0.463
RESID 45 (S): CA 55.721 55.721 58.130 -2.409
RESID 45 (S): CB 64.234 64.234 62.967 1.267
RESID 46 (P): HA 4.278 4.278 4.641 -0.363
RESID 46 (P): CA 64.903 64.903 63.947 0.956
RESID 46 (P): CB 32.100 32.100 31.962 0.138
RESID 47 (L): N 115.053 115.053 117.950 -2.897
RESID 47 (L): HA 4.276 4.276 4.372 -0.096
RESID 47 (L): CA 54.820 54.820 55.789 -0.969
RESID 47 (L): CB 42.497 42.497 43.111 -0.614
RESID 48 (S): N 114.930 114.930 112.731 2.199
RESID 48 (S): HA 4.418 4.418 4.524 -0.106
RESID 48 (S): CA 57.896 57.896 57.891 0.005
RESID 48 (S): CB 64.328 64.328 64.206 0.122
RESID 49 (N): N 121.801 121.801 120.203 1.598
RESID 49 (N): HA 4.683 4.683 4.083 0.600
RESID 49 (N): CA 53.247 53.247 54.176 -0.929
RESID 49 (N): CB 39.147 39.147 37.513 1.634
RESID 50 (G): N 108.685 108.685 106.003 2.682
RESID 50 (G): CA 45.049 45.049 46.319 -1.270
RESID 51 (V): N 121.162 121.162 122.488 -1.326
RESID 51 (V): HA 4.394 4.394 4.542 -0.148
RESID 51 (V): CA 59.658 59.658 58.419 1.240
RESID 51 (V): CB 33.484 33.484 32.934 0.550
RESID 52 (P): HA 4.661 4.661 4.862 -0.201
RESID 52 (P): CA 62.893 62.893 62.087 0.806
RESID 52 (P): CB 32.896 32.896 32.606 0.290
RESID 53 (F): N 123.537 123.537 121.044 2.493
RESID 53 (F): HA 4.578 4.578 4.686 -0.108
RESID 53 (F): CA 57.762 57.762 57.047 0.715
RESID 53 (F): CB 40.652 40.652 42.515 -1.863
RESID 54 (R): N 124.570 124.570 122.105 2.465
RESID 54 (R): HA 4.894 4.894 4.406 0.488
RESID 54 (R): CA 54.601 54.601 55.096 -0.494
RESID 54 (R): CB 33.401 33.401 32.504 0.897
RESID 55 (G): N 107.998 107.998 110.056 -2.058
RESID 55 (G): CA 45.542 45.542 45.207 0.335
RESID 56 (T): N 114.021 114.021 115.092 -1.071
RESID 56 (T): HA 5.777 5.777 5.171 0.606
RESID 56 (T): CA 60.409 60.409 60.515 -0.106
RESID 56 (T): CB 72.641 72.641 70.853 1.788
RESID 57 (Y): N 115.684 115.684 124.402 -8.718
RESID 57 (Y): HA 6.256 6.256 5.277 0.979
RESID 57 (Y): CA 55.645 55.645 56.068 -0.423
RESID 57 (Y): CB 43.352 43.352 40.013 3.339
RESID 58 (I): N 118.048 118.048 121.095 -3.047
RESID 58 (I): HA 4.355 4.355 4.239 0.116
RESID 58 (I): CA 60.009 60.009 60.150 -0.141
RESID 58 (I): CB 42.925 42.925 41.525 1.400
RESID 59 (I): N 124.887 124.887 123.334 1.553
RESID 59 (I): HA 5.004 5.004 4.672 0.332
RESID 59 (I): CA 58.275 58.275 59.814 -1.539
RESID 59 (I): CB 40.709 40.709 40.922 -0.213
RESID 60 (S): N 122.768 122.768 114.665 8.103
RESID 60 (S): HA 4.835 4.835 4.682 0.153
RESID 60 (S): CA 55.735 55.735 58.042 -2.307
RESID 60 (S): CB 63.250 63.250 64.892 -1.642
RESID 61 (L): N 129.303 129.303 122.694 6.609
RESID 61 (L): HA 3.846 3.846 4.600 -0.754
RESID 61 (L): CA 58.659 58.659 55.493 3.166
RESID 61 (L): CB 41.962 41.962 42.861 -0.899
RESID 62 (D): N 118.454 118.454 120.631 -2.177
RESID 62 (D): HA 4.303 4.303 4.425 -0.122
RESID 62 (D): CA 57.114 57.114 56.670 0.444
RESID 62 (D): CB 40.178 40.178 41.311 -1.133
RESID 63 (E): N 115.083 115.083 116.773 -1.690
RESID 63 (E): HA 4.231 4.231 4.394 -0.163
RESID 63 (E): CA 55.915 55.915 56.823 -0.908
RESID 63 (E): CB 31.398 31.398 30.535 0.864
RESID 64 (K): N 117.578 117.578 120.012 -2.434
RESID 65 (L): N 119.527 119.527 112.975 6.552
RESID 65 (L): HA 5.150 5.150 4.648 0.502
RESID 65 (L): CA 53.355 53.355 52.547 0.807
RESID 65 (L): CB 47.627 47.627 43.919 3.708
RESID 66 (I): N 123.527 123.527 121.123 2.404
RESID 66 (I): HA 5.003 5.003 4.345 0.658
RESID 66 (I): CA 58.348 58.348 61.064 -2.716
RESID 66 (I): CB 42.093 42.093 37.979 4.114
RESID 67 (K): N 125.168 125.168 129.630 -4.462
RESID 67 (K): HA 4.407 4.407 4.566 -0.160
RESID 67 (K): CA 55.282 55.282 54.461 0.821
RESID 67 (K): CB 36.248 36.248 35.949 0.299
RESID 68 (L): N 123.218 123.218 124.920 -1.702
RESID 68 (L): HA 4.798 4.798 4.431 0.367
RESID 68 (L): CA 54.830 54.830 53.596 1.234
RESID 68 (L): CB 40.826 40.826 41.435 -0.610
RESID 69 (Y): N 119.751 119.751 123.248 -3.497
RESID 69 (Y): HA 5.424 5.424 5.116 0.308
RESID 69 (Y): CA 57.166 57.166 57.154 0.012
RESID 69 (Y): CB 42.319 42.319 41.005 1.314
RESID 70 (D): N 120.335 120.335 119.684 0.651
RESID 70 (D): HA 5.042 5.042 4.972 0.070
RESID 70 (D): CA 52.428 52.428 52.194 0.234
RESID 70 (D): CB 42.210 42.210 42.556 -0.346
RESID 71 (K): N 117.975 117.975 120.012 -2.037
RESID 71 (K): HA 4.205 4.205 4.060 0.145
RESID 71 (K): CA 58.189 58.189 59.010 -0.821
RESID 71 (K): CB 32.224 32.224 31.997 0.227
RESID 72 (E): N 119.779 119.779 118.794 0.985
RESID 72 (E): HA 4.276 4.276 4.241 0.035
RESID 72 (E): CA 55.823 55.823 56.874 -1.051
RESID 72 (E): CB 29.639 29.639 29.460 0.179
RESID 73 (E): N 112.572 112.572 117.739 -5.167
RESID 73 (E): HA 3.606 3.606 4.153 -0.547
RESID 73 (E): CA 58.091 58.091 57.810 0.281
RESID 73 (E): CB 26.900 26.900 27.692 -0.792
RESID 74 (H): N 118.561 118.561 114.605 3.956
RESID 74 (H): HA 4.872 4.872 5.101 -0.229
RESID 74 (H): CA 54.491 54.491 53.841 0.650
RESID 74 (H): CB 28.650 28.650 31.814 -3.164
RESID 75 (C): N 126.459 126.459 119.808 6.651
RESID 75 (C): HA 4.050 4.050 4.523 -0.473
RESID 75 (C): CA 58.539 58.539 56.561 1.978
RESID 75 (C): CB 26.305 26.305 29.305 -3.000
RESID 76 (T): N 123.868 123.868 118.081 5.787
RESID 76 (T): HA 4.115 4.115 4.238 -0.123
RESID 76 (T): CA 62.701 62.701 63.746 -1.045
RESID 76 (T): CB 68.451 68.451 70.200 -1.749
RESID 77 (E): N 120.185 120.185 118.863 1.322
RESID 77 (E): HA 4.175 4.175 4.575 -0.400
RESID 77 (E): CA 54.697 54.697 55.090 -0.393
RESID 77 (E): CB 34.100 34.100 33.072 1.028
RESID 78 (Q): N 118.401 118.401 116.079 2.322
RESID 78 (Q): HA 4.697 4.697 4.570 0.127
RESID 78 (Q): CA 53.933 53.933 54.504 -0.571
RESID 78 (Q): CB 31.842 31.842 31.980 -0.139
RESID 79 (Y): N 116.069 116.069 114.380 1.689
RESID 79 (Y): HA 4.850 4.850 4.995 -0.145
RESID 79 (Y): CA 55.999 55.999 56.517 -0.518
RESID 79 (Y): CB 41.813 41.813 41.196 0.617
RESID 80 (H): N 119.747 119.747 119.133 0.614
RESID 80 (H): HA 5.173 5.173 4.535 0.638
RESID 80 (H): CA 55.121 55.121 56.413 -1.292
RESID 80 (H): CB 29.720 29.720 32.354 -2.634
RESID 81 (I): N 126.268 126.268 121.299 4.969
RESID 81 (I): HA 4.220 4.220 3.948 0.272
RESID 81 (I): CA 61.739 61.739 60.688 1.051
RESID 81 (I): CB 38.354 38.354 37.949 0.405
RESID 82 (L): N 127.552 127.552 128.444 -0.892
RESID 82 (L): HA 4.094 4.094 4.228 -0.134
RESID 82 (L): CA 55.392 55.392 57.590 -2.197
RESID 82 (L): CB 43.115 43.115 42.284 0.831
RESID 83 (K): N 115.809 115.809 113.174 2.635
RESID 83 (K): HA 4.200 4.200 4.673 -0.473
RESID 83 (K): CA 55.693 55.693 54.092 1.601
RESID 83 (K): CB 36.922 36.922 36.705 0.217
RESID 84 (L): N 129.953 129.953 122.188 7.765
RESID 84 (L): HA 4.834 4.834 4.827 0.007
RESID 84 (L): CA 53.614 53.614 54.514 -0.900
RESID 84 (L): CB 43.767 43.767 44.482 -0.715
RESID 85 (T): N 119.648 119.648 115.484 4.164
RESID 85 (T): HA 4.897 4.897 5.004 -0.107
RESID 85 (T): CA 58.717 58.717 60.049 -1.332
RESID 85 (T): CB 72.356 72.356 71.637 0.719
RESID 86 (S): N 108.790 108.790 115.318 -6.528
RESID 86 (S): HA 4.165 4.165 4.325 -0.160
RESID 86 (S): CA 60.370 60.370 61.882 -1.512
RESID 86 (S): CB 63.258 63.258 63.266 -0.008
RESID 87 (K): N 116.161 116.161 115.302 0.859
RESID 87 (K): HA 4.514 4.514 4.410 0.104
RESID 87 (K): CA 56.479 56.479 55.823 0.656
RESID 87 (K): CB 36.364 36.364 32.594 3.770
RESID 88 (E): N 119.485 119.485 119.199 0.286
RESID 88 (E): HA 5.463 5.463 5.052 0.411
RESID 88 (E): CA 55.595 55.595 56.080 -0.484
RESID 88 (E): CB 35.601 35.601 34.141 1.460
RESID 89 (M): N 122.595 122.595 124.775 -2.180
RESID 89 (M): HA 4.940 4.940 5.010 -0.070
RESID 89 (M): CA 53.785 53.785 54.174 -0.389
RESID 89 (M): CB 36.210 36.210 37.066 -0.856
RESID 90 (K): N 124.449 124.449 124.342 0.107
RESID 90 (K): HA 4.795 4.795 4.745 0.050
RESID 90 (K): CA 55.353 55.353 55.789 -0.436
RESID 90 (K): CB 36.763 36.763 33.657 3.107
RESID 91 (W): N 125.457 125.457 127.308 -1.851
RESID 91 (W): HA 5.514 5.514 5.238 0.276
RESID 91 (W): CA 52.510 52.510 55.884 -3.374
RESID 91 (W): CB 34.752 34.752 30.120 4.632
RESID 92 (E): N 123.111 123.111 126.273 -3.162
RESID 92 (E): HA 4.875 4.875 4.237 0.638
RESID 92 (E): C 176.109 176.109 177.435 -1.326
RESID 92 (E): CA 53.610 53.610 56.130 -2.520
RESID 92 (E): CB 33.384 33.384 31.830 1.554
RESID 93 (N): N 126.757 126.757 125.063 1.694
RESID 93 (N): HA 4.403 4.403 4.433 -0.030
RESID 93 (N): CA 54.992 54.992 56.703 -1.711
RESID 93 (N): CB 37.603 37.603 38.394 -0.791
RESID 94 (A): N 130.509 130.509 120.525 9.984
RESID 94 (A): HA 4.205 4.205 4.083 0.122
RESID 94 (A): CA 52.062 52.062 54.087 -2.025
RESID 94 (A): CB 19.010 19.010 17.050 1.960
RESID 95 (S): N 114.601 114.601 114.311 0.290
RESID 95 (S): HA 4.545 4.545 4.832 -0.287
RESID 95 (S): CA 54.544 54.544 54.524 0.020
RESID 95 (S): CB 63.081 63.081 63.929 -0.848
RESID 96 (P): HA 4.304 4.304 4.432 -0.128
RESID 96 (P): CA 64.589 64.589 64.308 0.281
RESID 96 (P): CB 32.258 32.258 32.086 0.172
RESID 97 (K): N 118.117 118.117 117.867 0.250
RESID 97 (K): HA 4.148 4.148 4.141 0.007
RESID 97 (K): CA 57.447 57.447 58.250 -0.803
RESID 97 (K): CB 31.991 31.991 31.671 0.320
RESID 98 (D): N 119.820 119.820 117.871 1.949
RESID 98 (D): HA 4.325 4.325 4.622 -0.297
RESID 98 (D): CA 54.598 54.598 54.823 -0.225
RESID 98 (D): CB 40.782 40.782 42.050 -1.268
RESID 99 (G): N 107.593 107.593 107.268 0.325
RESID 99 (G): CA 45.636 45.636 45.034 0.602
RESID 100 (N): N 119.859 119.859 119.164 0.695
RESID 100 (N): HA 4.720 4.720 5.628 -0.908
RESID 100 (N): C 175.832 175.832 174.857 0.975
RESID 100 (N): CA 53.853 53.853 51.992 1.861
RESID 100 (N): CB 38.772 38.772 41.444 -2.672
RESID 101 (S): N 117.380 117.380 113.269 4.111
RESID 101 (S): HA 4.533 4.533 4.815 -0.282
RESID 101 (S): C 175.075 175.075 173.101 1.974
RESID 101 (S): CA 57.658 57.658 57.147 0.511
RESID 101 (S): CB 64.927 64.927 65.994 -1.067
RESID 102 (D): N 123.193 123.193 120.253 2.940
RESID 102 (D): HA 4.606 4.606 4.935 -0.329
RESID 102 (D): C 177.297 177.297 176.314 0.983
RESID 102 (D): CA 55.558 55.558 53.290 2.268
RESID 102 (D): CB 40.668 40.668 40.884 -0.216
RESID 103 (K): N 117.188 117.188 119.666 -2.478
RESID 103 (K): HA 5.397 5.397 4.205 1.192
RESID 103 (K): CA 55.561 55.561 56.330 -0.769
RESID 103 (K): CB 39.951 39.951 33.332 6.619
RESID 104 (R): N 122.088 122.088 122.433 -0.345
RESID 104 (R): HA 4.808 4.808 4.755 0.053
RESID 104 (R): C 174.517 174.517 174.721 -0.204
RESID 104 (R): CA 55.684 55.684 54.390 1.294
RESID 104 (R): CB 33.949 33.949 31.341 2.608
RESID 105 (L): N 126.226 126.226 126.870 -0.644
RESID 105 (L): HA 5.489 5.489 4.512 0.977
RESID 105 (L): CA 55.142 55.142 56.016 -0.874
RESID 105 (L): CB 45.852 45.852 42.495 3.357
RESID 106 (E): N 120.408 120.408 124.135 -3.727
RESID 106 (E): HA 5.345 5.345 4.460 0.885
RESID 106 (E): CA 54.248 54.248 55.269 -1.020
RESID 106 (E): CB 34.552 34.552 29.843 4.709
RESID 107 (K): N 127.864 127.864 117.723 10.141
RESID 107 (K): HA 3.474 3.474 3.524 -0.050
RESID 107 (K): CA 56.904 56.904 57.626 -0.722
RESID 107 (K): CB 32.373 32.373 31.695 0.678
RESID 108 (Y): N 127.870 127.870 122.777 5.093
RESID 108 (Y): HA 4.441 4.441 4.554 -0.113
RESID 108 (Y): CA 57.519 57.519 57.867 -0.348
RESID 108 (Y): CB 40.123 40.123 37.917 2.206
RESID 109 (N): N 123.534 123.534 124.342 -0.808
RESID 109 (N): HA 4.576 4.576 4.535 0.041
RESID 109 (N): CA 53.020 53.020 53.420 -0.400
RESID 109 (N): CB 40.596 40.596 40.730 -0.133
N HA C CA CB H
RESID 3 (E): -0.705 -0.368 ----- 0.973 0.737 -----
RESID 4 (D): -3.656 -0.354 ----- 0.906 -0.063 -----
RESID 5 (D): -1.629 -0.144 ----- -0.527 -1.555 -----
RESID 6 (K): 3.260 0.202 ----- -0.814 1.006 -----
RESID 7 (V): 4.054 -1.132 ----- 2.669 -1.110 -----
RESID 8 (E): 3.548 -0.081 ----- -1.087 -3.201 -----
RESID 9 (I): -0.653 -0.274 ----- -1.433 -1.555 -----
RESID 10 (P): ----- -0.022 ----- 0.735 0.648 -----
RESID 11 (Q): -4.951 0.036 -2.068 -3.202 -0.265 -----
RESID 12 (L): -0.938 -0.449 ----- 0.127 1.715 -----
RESID 13 (V): -3.045 -0.551 ----- 1.103 1.679 -----
RESID 14 (G): 7.158 ----- ----- -0.951 ----- -----
RESID 15 (K): 2.510 0.310 ----- -0.007 0.853 -----
RESID 16 (W): 3.771 0.053 ----- -1.078 1.493 -----
RESID 17 (I): -1.742 0.080 ----- -0.513 -0.155 -----
RESID 18 (V): -1.148 -0.213 ----- 1.236 0.081 -----
RESID 19 (K): 8.549 0.360 ----- -3.013 1.247 -----
RESID 20 (E): -0.357 -0.258 ----- 0.379 1.753 -----
RESID 21 (P): ----- 0.193 ----- -0.242 2.446 -----
RESID 22 (V): -2.110 0.027 ----- 0.740 0.099 -----
RESID 23 (L): 2.524 -0.185 ----- -0.538 0.165 -----
RESID 24 (Q): 0.650 -0.325 ----- 0.653 0.017 -----
RESID 25 (D): -1.863 -0.088 ----- 0.358 -0.403 -----
RESID 26 (D): 0.555 0.058 ----- -0.094 0.490 -----
RESID 27 (F): -4.108 0.337 ----- -1.740 2.049 -----
RESID 28 (V): -3.463 0.774 ----- -1.825 5.534 -----
RESID 29 (T): 6.774 0.766 ----- -0.457 1.044 -----
RESID 30 (C): 2.354 0.595 ----- -2.318 2.546 -----
RESID 31 (Y): 1.585 0.475 ----- -1.149 4.695 -----
RESID 32 (T): -2.121 0.495 ----- -0.343 2.060 -----
RESID 33 (F): -3.995 0.434 ----- 0.409 0.914 -----
RESID 34 (N): 0.608 0.384 ----- 0.429 0.326 -----
RESID 35 (A): 6.342 0.052 ----- -0.393 -0.592 -----
RESID 36 (D): 5.827 -0.296 ----- -0.735 -1.355 -----
RESID 37 (K): -11.680 -1.130 ----- 2.142 -6.273 -----
RESID 38 (T): -3.933 0.414 ----- 0.342 1.871 -----
RESID 39 (Y): -5.663 0.798 ----- -0.055 3.152 -----
RESID 40 (E): -0.675 0.392 ----- -1.859 1.281 -----
RESID 41 (V): 1.295 -0.076 ----- -0.497 -0.212 -----
RESID 42 (Y): 6.939 -0.103 ----- -0.728 0.218 -----
RESID 43 (T): 0.783 0.899 ----- -0.164 0.196 -----
RESID 44 (G): -4.188 ----- ----- 0.280 ----- -----
RESID 45 (S): 2.740 0.463 ----- -2.409 1.267 -----
RESID 46 (P): ----- -0.363 ----- 0.956 0.138 -----
RESID 47 (L): -2.897 -0.096 ----- -0.969 -0.614 -----
RESID 48 (S): 2.199 -0.106 ----- 0.005 0.122 -----
RESID 49 (N): 1.598 0.600 ----- -0.929 1.634 -----
RESID 50 (G): 2.682 ----- ----- -1.270 ----- -----
RESID 51 (V): -1.326 -0.148 ----- 1.240 0.550 -----
RESID 52 (P): ----- -0.201 ----- 0.806 0.290 -----
RESID 53 (F): 2.493 -0.108 ----- 0.715 -1.863 -----
RESID 54 (R): 2.465 0.488 ----- -0.494 0.897 -----
RESID 55 (G): -2.058 ----- ----- 0.335 ----- -----
RESID 56 (T): -1.071 0.606 ----- -0.106 1.788 -----
RESID 57 (Y): -8.718 0.979 ----- -0.423 3.339 -----
RESID 58 (I): -3.047 0.116 ----- -0.141 1.400 -----
RESID 59 (I): 1.553 0.332 ----- -1.539 -0.213 -----
RESID 60 (S): 8.103 0.153 ----- -2.307 -1.642 -----
RESID 61 (L): 6.609 -0.754 ----- 3.166 -0.899 -----
RESID 62 (D): -2.177 -0.122 ----- 0.444 -1.133 -----
RESID 63 (E): -1.690 -0.163 ----- -0.908 0.864 -----
RESID 64 (K): -2.434 ----- ----- ----- ----- -----
RESID 65 (L): 6.552 0.502 ----- 0.807 3.708 -----
RESID 66 (I): 2.404 0.658 ----- -2.716 4.114 -----
RESID 67 (K): -4.462 -0.160 ----- 0.821 0.299 -----
RESID 68 (L): -1.702 0.367 ----- 1.234 -0.610 -----
RESID 69 (Y): -3.497 0.308 ----- 0.012 1.314 -----
RESID 70 (D): 0.651 0.070 ----- 0.234 -0.346 -----
RESID 71 (K): -2.037 0.145 ----- -0.821 0.227 -----
RESID 72 (E): 0.985 0.035 ----- -1.051 0.179 -----
RESID 73 (E): -5.167 -0.547 ----- 0.281 -0.792 -----
RESID 74 (H): 3.956 -0.229 ----- 0.650 -3.164 -----
RESID 75 (C): 6.651 -0.473 ----- 1.978 -3.000 -----
RESID 76 (T): 5.787 -0.123 ----- -1.045 -1.749 -----
RESID 77 (E): 1.322 -0.400 ----- -0.393 1.028 -----
RESID 78 (Q): 2.322 0.127 ----- -0.571 -0.139 -----
RESID 79 (Y): 1.689 -0.145 ----- -0.518 0.617 -----
RESID 80 (H): 0.614 0.638 ----- -1.292 -2.634 -----
RESID 81 (I): 4.969 0.272 ----- 1.051 0.405 -----
RESID 82 (L): -0.892 -0.134 ----- -2.197 0.831 -----
RESID 83 (K): 2.635 -0.473 ----- 1.601 0.217 -----
RESID 84 (L): 7.765 0.007 ----- -0.900 -0.715 -----
RESID 85 (T): 4.164 -0.107 ----- -1.332 0.719 -----
RESID 86 (S): -6.528 -0.160 ----- -1.512 -0.008 -----
RESID 87 (K): 0.859 0.104 ----- 0.656 3.770 -----
RESID 88 (E): 0.286 0.411 ----- -0.484 1.460 -----
RESID 89 (M): -2.180 -0.070 ----- -0.389 -0.856 -----
RESID 90 (K): 0.107 0.050 ----- -0.436 3.107 -----
RESID 91 (W): -1.851 0.276 ----- -3.374 4.632 -----
RESID 92 (E): -3.162 0.638 -1.326 -2.520 1.554 -----
RESID 93 (N): 1.694 -0.030 ----- -1.711 -0.791 -----
RESID 94 (A): 9.984 0.122 ----- -2.025 1.960 -----
RESID 95 (S): 0.290 -0.287 ----- 0.020 -0.848 -----
RESID 96 (P): ----- -0.128 ----- 0.281 0.172 -----
RESID 97 (K): 0.250 0.007 ----- -0.803 0.320 -----
RESID 98 (D): 1.949 -0.297 ----- -0.225 -1.268 -----
RESID 99 (G): 0.325 ----- ----- 0.602 ----- -----
RESID 100 (N): 0.695 -0.908 0.975 1.861 -2.672 -----
RESID 101 (S): 4.111 -0.282 1.974 0.511 -1.067 -----
RESID 102 (D): 2.940 -0.329 0.983 2.268 -0.216 -----
RESID 103 (K): -2.478 1.192 ----- -0.769 6.619 -----
RESID 104 (R): -0.345 0.053 -0.204 1.294 2.608 -----
RESID 105 (L): -0.644 0.977 ----- -0.874 3.357 -----
RESID 106 (E): -3.727 0.885 ----- -1.020 4.709 -----
RESID 107 (K): 10.141 -0.050 ----- -0.722 0.678 -----
RESID 108 (Y): 5.093 -0.113 ----- -0.348 2.206 -----
RESID 109 (N): -0.808 0.041 ----- -0.400 -0.133 -----
DATA CS_STAT_INFO N RMS: 3.986 ppm Count: 102 Average Difference: -0.620 +/- 3.957 ppm
DATA CS_STAT_INFO HA RMS: 0.432 ppm Count: 102 Average Difference: -0.059 +/- 0.431 ppm
DATA CS_STAT_INFO C RMS: 1.408 ppm Count: 6 Average Difference: -0.056 +/- 1.541 ppm
DATA CS_STAT_INFO CA RMS: 1.261 ppm Count: 107 Average Difference: 0.275 +/- 1.237 ppm
DATA CS_STAT_INFO CB RMS: 2.024 ppm Count: 102 Average Difference: -0.590 +/- 1.946 ppm
DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
############################################################################
For conformer 16:
Atom Original Corrected SPARTA Difference
RESID 2 (D): HA 4.520 4.520 4.613 -0.093
RESID 2 (D): CA 55.206 55.206 55.010 0.196
RESID 2 (D): CB 41.225 41.225 41.536 -0.312
RESID 3 (E): N 119.869 119.869 119.227 0.642
RESID 3 (E): HA 4.199 4.199 4.500 -0.301
RESID 3 (E): CA 57.029 57.029 56.081 0.948
RESID 3 (E): CB 29.820 29.820 29.642 0.178
RESID 4 (D): N 119.650 119.650 121.123 -1.473
RESID 4 (D): HA 4.440 4.440 4.699 -0.259
RESID 4 (D): CA 55.118 55.118 54.294 0.824
RESID 4 (D): CB 41.245 41.245 41.539 -0.294
RESID 5 (D): N 119.339 119.339 121.071 -1.732
RESID 5 (D): HA 4.630 4.630 4.714 -0.084
RESID 5 (D): CA 53.761 53.761 54.334 -0.573
RESID 5 (D): CB 40.866 40.866 40.737 0.129
RESID 6 (K): N 121.265 121.265 115.975 5.290
RESID 6 (K): HA 4.217 4.217 3.928 0.289
RESID 6 (K): CA 56.109 56.109 57.241 -1.132
RESID 6 (K): CB 33.916 33.916 32.169 1.748
RESID 7 (V): N 122.743 122.743 121.598 1.145
RESID 7 (V): HA 4.051 4.051 4.334 -0.283
RESID 7 (V): CA 62.504 62.504 61.802 0.702
RESID 7 (V): CB 33.738 33.738 31.187 2.551
RESID 8 (E): N 129.254 129.254 128.162 1.092
RESID 8 (E): HA 4.604 4.604 4.553 0.051
RESID 8 (E): CA 54.083 54.083 55.002 -0.919
RESID 8 (E): CB 30.047 30.047 31.842 -1.795
RESID 9 (I): N 123.662 123.662 122.737 0.925
RESID 9 (I): HA 3.819 3.819 4.109 -0.290
RESID 9 (I): CA 63.426 63.426 65.183 -1.757
RESID 9 (I): CB 34.840 34.840 36.175 -1.335
RESID 10 (P): HA 4.338 4.338 4.332 0.006
RESID 10 (P): CA 65.786 65.786 64.917 0.869
RESID 10 (P): CB 31.859 31.859 31.307 0.552
RESID 11 (Q): N 112.602 112.602 118.309 -5.707
RESID 11 (Q): HA 4.222 4.222 4.235 -0.013
RESID 11 (Q): C 176.461 176.461 178.132 -1.671
RESID 11 (Q): CA 55.805 55.805 58.288 -2.482
RESID 11 (Q): CB 27.861 27.861 28.126 -0.265
RESID 12 (L): N 119.555 119.555 121.078 -1.523
RESID 12 (L): HA 3.908 3.908 4.257 -0.349
RESID 12 (L): CA 58.115 58.115 57.672 0.443
RESID 12 (L): CB 43.303 43.303 41.843 1.460
RESID 13 (V): N 112.720 112.720 116.037 -3.317
RESID 13 (V): HA 3.752 3.752 3.897 -0.145
RESID 13 (V): CA 64.717 64.717 64.137 0.580
RESID 13 (V): CB 32.029 32.029 30.804 1.225
RESID 14 (G): N 116.042 116.042 107.006 9.036
RESID 14 (G): CA 43.751 43.751 44.076 -0.325
RESID 15 (K): N 120.788 120.788 119.656 1.132
RESID 15 (K): HA 5.185 5.185 4.505 0.680
RESID 15 (K): CA 55.797 55.797 55.470 0.327
RESID 15 (K): CB 35.159 35.159 34.568 0.591
RESID 16 (W): N 123.983 123.983 121.147 2.836
RESID 16 (W): HA 4.915 4.915 5.044 -0.129
RESID 16 (W): CA 55.800 55.800 56.518 -0.718
RESID 16 (W): CB 34.179 34.179 32.971 1.208
RESID 17 (I): N 122.229 122.229 122.138 0.091
RESID 17 (I): HA 4.892 4.892 4.807 0.085
RESID 17 (I): CA 58.782 58.782 59.221 -0.439
RESID 17 (I): CB 40.584 40.584 41.231 -0.647
RESID 18 (V): N 126.326 126.326 127.305 -0.979
RESID 18 (V): HA 3.841 3.841 3.895 -0.054
RESID 18 (V): CA 64.643 64.643 63.179 1.464
RESID 18 (V): CB 31.568 31.568 30.932 0.636
RESID 19 (K): N 129.061 129.061 121.641 7.420
RESID 19 (K): HA 4.456 4.456 4.164 0.292
RESID 19 (K): CA 54.524 54.524 56.498 -1.974
RESID 19 (K): CB 33.173 33.173 30.959 2.214
RESID 20 (E): N 118.305 118.305 119.973 -1.668
RESID 20 (E): HA 4.390 4.390 4.640 -0.250
RESID 20 (E): CA 54.118 54.118 54.259 -0.141
RESID 20 (E): CB 33.513 33.513 31.887 1.626
RESID 21 (P): HA 4.607 4.607 4.533 0.074
RESID 21 (P): CA 62.630 62.630 62.483 0.147
RESID 21 (P): CB 34.790 34.790 32.504 2.286
RESID 22 (V): N 119.998 119.998 119.616 0.382
RESID 22 (V): HA 4.017 4.017 3.868 0.149
RESID 22 (V): CA 62.374 62.374 63.241 -0.867
RESID 22 (V): CB 32.937 32.937 32.017 0.920
RESID 23 (L): N 128.343 128.343 126.971 1.372
RESID 23 (L): HA 4.447 4.447 4.357 0.090
RESID 23 (L): CA 54.190 54.190 54.883 -0.693
RESID 23 (L): CB 42.828 42.828 42.268 0.560
RESID 24 (Q): N 117.971 117.971 118.254 -0.283
RESID 24 (Q): HA 4.260 4.260 4.563 -0.303
RESID 24 (Q): CA 55.598 55.598 55.002 0.596
RESID 24 (Q): CB 30.104 30.104 30.139 -0.035
RESID 25 (D): N 117.501 117.501 119.145 -1.644
RESID 25 (D): HA 4.206 4.206 4.312 -0.106
RESID 25 (D): CA 55.769 55.769 56.749 -0.980
RESID 25 (D): CB 39.962 39.962 40.363 -0.401
RESID 26 (D): N 112.782 112.782 120.655 -7.873
RESID 26 (D): HA 4.335 4.335 4.690 -0.355
RESID 26 (D): CA 55.159 55.159 54.210 0.949
RESID 26 (D): CB 39.737 39.737 41.188 -1.451
RESID 27 (F): N 118.623 118.623 121.353 -2.730
RESID 27 (F): HA 4.427 4.427 4.530 -0.103
RESID 27 (F): CA 58.011 58.011 58.840 -0.829
RESID 27 (F): CB 40.533 40.533 39.215 1.318
RESID 28 (V): N 119.117 119.117 124.847 -5.730
RESID 28 (V): HA 4.500 4.500 4.251 0.249
RESID 28 (V): CA 60.900 60.900 61.821 -0.921
RESID 28 (V): CB 36.175 36.175 34.252 1.923
RESID 29 (T): N 124.304 124.304 119.136 5.168
RESID 29 (T): HA 5.212 5.212 4.433 0.779
RESID 29 (T): CA 62.051 62.051 61.694 0.357
RESID 29 (T): CB 70.541 70.541 71.415 -0.874
RESID 30 (C): N 123.969 123.969 122.025 1.944
RESID 30 (C): HA 5.581 5.581 5.345 0.236
RESID 30 (C): CA 56.066 56.066 56.197 -0.130
RESID 30 (C): CB 31.010 31.010 31.067 -0.057
RESID 31 (Y): N 125.131 125.131 121.711 3.420
RESID 31 (Y): HA 5.165 5.165 5.407 -0.242
RESID 31 (Y): CA 57.270 57.270 54.930 2.340
RESID 31 (Y): CB 43.631 43.631 39.207 4.424
RESID 32 (T): N 118.682 118.682 121.391 -2.709
RESID 32 (T): HA 5.122 5.122 4.834 0.288
RESID 32 (T): CA 61.828 61.828 61.659 0.169
RESID 32 (T): CB 70.848 70.848 69.158 1.690
RESID 33 (F): N 123.161 123.161 126.593 -3.432
RESID 33 (F): HA 4.844 4.844 4.467 0.377
RESID 33 (F): CA 57.983 57.983 59.556 -1.573
RESID 33 (F): CB 40.905 40.905 39.449 1.456
RESID 34 (N): N 119.699 119.699 117.767 1.932
RESID 34 (N): HA 5.355 5.355 5.090 0.265
RESID 34 (N): CA 52.483 52.483 51.520 0.963
RESID 34 (N): CB 41.443 41.443 41.352 0.091
RESID 35 (A): N 128.044 128.044 120.729 7.315
RESID 35 (A): HA 4.167 4.167 4.177 -0.010
RESID 35 (A): CA 54.814 54.814 54.850 -0.036
RESID 35 (A): CB 18.405 18.405 19.021 -0.616
RESID 36 (D): N 116.944 116.944 111.914 5.030
RESID 36 (D): HA 4.437 4.437 4.669 -0.232
RESID 36 (D): CA 53.395 53.395 54.593 -1.198
RESID 36 (D): CB 39.512 39.512 40.831 -1.319
RESID 37 (K): N 108.202 108.202 121.569 -13.367
RESID 37 (K): HA 3.264 3.264 4.233 -0.969
RESID 37 (K): CA 59.074 59.074 58.150 0.924
RESID 37 (K): CB 27.597 27.597 32.707 -5.110
RESID 38 (T): N 107.877 107.877 106.770 1.107
RESID 38 (T): HA 5.403 5.403 4.709 0.694
RESID 38 (T): CA 61.011 61.011 60.378 0.633
RESID 38 (T): CB 72.829 72.829 70.013 2.816
RESID 39 (Y): N 117.837 117.837 117.352 0.485
RESID 39 (Y): HA 5.714 5.714 5.326 0.388
RESID 39 (Y): CA 55.742 55.742 55.122 0.620
RESID 39 (Y): CB 43.579 43.579 41.276 2.303
RESID 40 (E): N 118.677 118.677 119.101 -0.424
RESID 40 (E): HA 5.253 5.253 4.779 0.474
RESID 40 (E): CA 54.059 54.059 54.269 -0.210
RESID 40 (E): CB 34.955 34.955 33.749 1.206
RESID 41 (V): N 121.838 121.838 120.651 1.187
RESID 41 (V): HA 5.159 5.159 5.614 -0.455
RESID 41 (V): CA 59.540 59.540 59.435 0.105
RESID 41 (V): CB 35.324 35.324 35.518 -0.194
RESID 42 (Y): N 126.740 126.740 120.544 6.196
RESID 42 (Y): HA 4.815 4.815 4.990 -0.175
RESID 42 (Y): CA 56.841 56.841 57.223 -0.382
RESID 42 (Y): CB 42.293 42.293 39.806 2.487
RESID 43 (T): N 122.111 122.111 112.223 9.888
RESID 43 (T): HA 5.126 5.126 4.532 0.594
RESID 43 (T): CA 60.915 60.915 61.171 -0.256
RESID 43 (T): CB 70.667 70.667 71.817 -1.150
RESID 44 (G): N 112.123 112.123 112.505 -0.382
RESID 44 (G): CA 45.038 45.038 45.729 -0.691
RESID 45 (S): N 118.181 118.181 119.431 -1.250
RESID 45 (S): HA 4.736 4.736 4.548 0.188
RESID 45 (S): CA 55.721 55.721 56.784 -1.063
RESID 45 (S): CB 64.234 64.234 63.361 0.873
RESID 46 (P): HA 4.278 4.278 4.568 -0.290
RESID 46 (P): CA 64.903 64.903 63.902 1.001
RESID 46 (P): CB 32.100 32.100 32.278 -0.178
RESID 47 (L): N 115.053 115.053 116.331 -1.278
RESID 47 (L): HA 4.276 4.276 4.489 -0.213
RESID 47 (L): CA 54.820 54.820 55.127 -0.307
RESID 47 (L): CB 42.497 42.497 43.756 -1.259
RESID 48 (S): N 114.930 114.930 112.928 2.002
RESID 48 (S): HA 4.418 4.418 4.649 -0.231
RESID 48 (S): CA 57.896 57.896 57.715 0.181
RESID 48 (S): CB 64.328 64.328 65.030 -0.702
RESID 49 (N): N 121.801 121.801 121.422 0.379
RESID 49 (N): HA 4.683 4.683 3.992 0.691
RESID 49 (N): CA 53.247 53.247 53.071 0.177
RESID 49 (N): CB 39.147 39.147 36.455 2.692
RESID 50 (G): N 108.685 108.685 109.078 -0.393
RESID 50 (G): CA 45.049 45.049 46.009 -0.960
RESID 51 (V): N 121.162 121.162 121.655 -0.493
RESID 51 (V): HA 4.394 4.394 4.434 -0.040
RESID 51 (V): CA 59.658 59.658 58.474 1.184
RESID 51 (V): CB 33.484 33.484 33.415 0.069
RESID 52 (P): HA 4.661 4.661 4.542 0.119
RESID 52 (P): CA 62.893 62.893 62.261 0.632
RESID 52 (P): CB 32.896 32.896 32.494 0.402
RESID 53 (F): N 123.537 123.537 120.746 2.791
RESID 53 (F): HA 4.578 4.578 4.351 0.227
RESID 53 (F): CA 57.762 57.762 59.451 -1.689
RESID 53 (F): CB 40.652 40.652 40.272 0.380
RESID 54 (R): N 124.570 124.570 120.175 4.395
RESID 54 (R): HA 4.894 4.894 5.195 -0.301
RESID 54 (R): CA 54.601 54.601 53.705 0.897
RESID 54 (R): CB 33.401 33.401 32.832 0.569
RESID 55 (G): N 107.998 107.998 109.112 -1.114
RESID 55 (G): CA 45.542 45.542 45.384 0.158
RESID 56 (T): N 114.021 114.021 115.242 -1.221
RESID 56 (T): HA 5.777 5.777 5.101 0.676
RESID 56 (T): CA 60.409 60.409 60.872 -0.463
RESID 56 (T): CB 72.641 72.641 71.734 0.907
RESID 57 (Y): N 115.684 115.684 124.278 -8.594
RESID 57 (Y): HA 6.256 6.256 5.145 1.111
RESID 57 (Y): CA 55.645 55.645 56.916 -1.270
RESID 57 (Y): CB 43.352 43.352 40.532 2.821
RESID 58 (I): N 118.048 118.048 120.280 -2.232
RESID 58 (I): HA 4.355 4.355 4.337 0.018
RESID 58 (I): CA 60.009 60.009 60.434 -0.425
RESID 58 (I): CB 42.925 42.925 42.449 0.476
RESID 59 (I): N 124.887 124.887 124.736 0.151
RESID 59 (I): HA 5.004 5.004 4.773 0.231
RESID 59 (I): CA 58.275 58.275 59.641 -1.366
RESID 59 (I): CB 40.709 40.709 40.618 0.091
RESID 60 (S): N 122.768 122.768 121.838 0.930
RESID 60 (S): HA 4.835 4.835 4.454 0.381
RESID 60 (S): CA 55.735 55.735 59.053 -3.318
RESID 60 (S): CB 63.250 63.250 64.184 -0.934
RESID 61 (L): N 129.303 129.303 126.780 2.523
RESID 61 (L): HA 3.846 3.846 4.041 -0.195
RESID 61 (L): CA 58.659 58.659 58.606 0.053
RESID 61 (L): CB 41.962 41.962 41.145 0.817
RESID 62 (D): N 118.454 118.454 119.787 -1.333
RESID 62 (D): HA 4.303 4.303 4.473 -0.170
RESID 62 (D): CA 57.114 57.114 56.981 0.133
RESID 62 (D): CB 40.178 40.178 40.255 -0.077
RESID 63 (E): N 115.083 115.083 117.047 -1.964
RESID 63 (E): HA 4.231 4.231 4.100 0.131
RESID 63 (E): CA 55.915 55.915 57.386 -1.472
RESID 63 (E): CB 31.398 31.398 29.383 2.015
RESID 64 (K): N 117.578 117.578 114.775 2.803
RESID 65 (L): N 119.527 119.527 121.220 -1.693
RESID 65 (L): HA 5.150 5.150 3.916 1.234
RESID 65 (L): CA 53.355 53.355 55.614 -2.259
RESID 65 (L): CB 47.627 47.627 42.116 5.511
RESID 66 (I): N 123.527 123.527 127.291 -3.764
RESID 66 (I): HA 5.003 5.003 5.155 -0.152
RESID 66 (I): CA 58.348 58.348 59.237 -0.889
RESID 66 (I): CB 42.093 42.093 40.824 1.269
RESID 67 (K): N 125.168 125.168 128.010 -2.842
RESID 67 (K): HA 4.407 4.407 5.178 -0.771
RESID 67 (K): CA 55.282 55.282 53.977 1.305
RESID 67 (K): CB 36.248 36.248 35.399 0.849
RESID 68 (L): N 123.218 123.218 120.076 3.142
RESID 68 (L): HA 4.798 4.798 4.520 0.278
RESID 68 (L): CA 54.830 54.830 53.609 1.221
RESID 68 (L): CB 40.826 40.826 42.353 -1.527
RESID 69 (Y): N 119.751 119.751 121.797 -2.046
RESID 69 (Y): HA 5.424 5.424 4.770 0.654
RESID 69 (Y): CA 57.166 57.166 57.963 -0.797
RESID 69 (Y): CB 42.319 42.319 42.009 0.310
RESID 70 (D): N 120.335 120.335 120.900 -0.565
RESID 70 (D): HA 5.042 5.042 5.356 -0.314
RESID 70 (D): CA 52.428 52.428 52.480 -0.051
RESID 70 (D): CB 42.210 42.210 44.051 -1.841
RESID 71 (K): N 117.975 117.975 121.056 -3.081
RESID 71 (K): HA 4.205 4.205 4.049 0.156
RESID 71 (K): CA 58.189 58.189 59.693 -1.504
RESID 71 (K): CB 32.224 32.224 32.163 0.061
RESID 72 (E): N 119.779 119.779 116.952 2.827
RESID 72 (E): HA 4.276 4.276 4.287 -0.011
RESID 72 (E): CA 55.823 55.823 55.675 0.149
RESID 72 (E): CB 29.639 29.639 28.944 0.695
RESID 73 (E): N 112.572 112.572 115.675 -3.103
RESID 73 (E): HA 3.606 3.606 4.251 -0.645
RESID 73 (E): CA 58.091 58.091 57.402 0.689
RESID 73 (E): CB 26.900 26.900 28.015 -1.115
RESID 74 (H): N 118.561 118.561 111.150 7.411
RESID 74 (H): HA 4.872 4.872 4.798 0.074
RESID 74 (H): CA 54.491 54.491 54.735 -0.244
RESID 74 (H): CB 28.650 28.650 30.133 -1.483
RESID 75 (C): N 126.459 126.459 117.886 8.573
RESID 75 (C): HA 4.050 4.050 3.732 0.318
RESID 75 (C): CA 58.539 58.539 59.644 -1.105
RESID 75 (C): CB 26.305 26.305 28.269 -1.964
RESID 76 (T): N 123.868 123.868 117.992 5.876
RESID 76 (T): HA 4.115 4.115 4.367 -0.252
RESID 76 (T): CA 62.701 62.701 62.061 0.640
RESID 76 (T): CB 68.451 68.451 69.953 -1.502
RESID 77 (E): N 120.185 120.185 119.325 0.860
RESID 77 (E): HA 4.175 4.175 4.697 -0.522
RESID 77 (E): CA 54.697 54.697 55.215 -0.518
RESID 77 (E): CB 34.100 34.100 33.768 0.332
RESID 78 (Q): N 118.401 118.401 119.010 -0.609
RESID 78 (Q): HA 4.697 4.697 5.255 -0.558
RESID 78 (Q): CA 53.933 53.933 54.334 -0.401
RESID 78 (Q): CB 31.842 31.842 32.163 -0.321
RESID 79 (Y): N 116.069 116.069 123.512 -7.443
RESID 79 (Y): HA 4.850 4.850 5.130 -0.280
RESID 79 (Y): CA 55.999 55.999 56.120 -0.121
RESID 79 (Y): CB 41.813 41.813 41.537 0.276
RESID 80 (H): N 119.747 119.747 120.084 -0.337
RESID 80 (H): HA 5.173 5.173 3.825 1.348
RESID 80 (H): CA 55.121 55.121 57.689 -2.568
RESID 80 (H): CB 29.720 29.720 30.321 -0.601
RESID 81 (I): N 126.268 126.268 117.754 8.514
RESID 81 (I): HA 4.220 4.220 4.047 0.173
RESID 81 (I): CA 61.739 61.739 60.626 1.113
RESID 81 (I): CB 38.354 38.354 39.694 -1.340
RESID 82 (L): N 127.552 127.552 128.356 -0.804
RESID 82 (L): HA 4.094 4.094 4.540 -0.446
RESID 82 (L): CA 55.392 55.392 56.578 -1.186
RESID 82 (L): CB 43.115 43.115 42.899 0.216
RESID 83 (K): N 115.809 115.809 116.690 -0.881
RESID 83 (K): HA 4.200 4.200 4.652 -0.452
RESID 83 (K): CA 55.693 55.693 55.320 0.373
RESID 83 (K): CB 36.922 36.922 37.069 -0.147
RESID 84 (L): N 129.953 129.953 123.683 6.270
RESID 84 (L): HA 4.834 4.834 5.123 -0.289
RESID 84 (L): CA 53.614 53.614 54.450 -0.836
RESID 84 (L): CB 43.767 43.767 45.657 -1.890
RESID 85 (T): N 119.648 119.648 114.188 5.460
RESID 85 (T): HA 4.897 4.897 4.892 0.005
RESID 85 (T): CA 58.717 58.717 60.309 -1.592
RESID 85 (T): CB 72.356 72.356 70.997 1.359
RESID 86 (S): N 108.790 108.790 114.370 -5.580
RESID 86 (S): HA 4.165 4.165 4.332 -0.167
RESID 86 (S): CA 60.370 60.370 60.666 -0.296
RESID 86 (S): CB 63.258 63.258 63.117 0.141
RESID 87 (K): N 116.161 116.161 114.092 2.069
RESID 87 (K): HA 4.514 4.514 4.402 0.112
RESID 87 (K): CA 56.479 56.479 56.206 0.273
RESID 87 (K): CB 36.364 36.364 34.412 1.952
RESID 88 (E): N 119.485 119.485 120.222 -0.737
RESID 88 (E): HA 5.463 5.463 4.817 0.646
RESID 88 (E): CA 55.595 55.595 56.452 -0.857
RESID 88 (E): CB 35.601 35.601 33.797 1.804
RESID 89 (M): N 122.595 122.595 125.846 -3.251
RESID 89 (M): HA 4.940 4.940 5.162 -0.222
RESID 89 (M): CA 53.785 53.785 54.744 -0.959
RESID 89 (M): CB 36.210 36.210 37.482 -1.272
RESID 90 (K): N 124.449 124.449 124.782 -0.333
RESID 90 (K): HA 4.795 4.795 4.842 -0.047
RESID 90 (K): CA 55.353 55.353 55.718 -0.365
RESID 90 (K): CB 36.763 36.763 33.925 2.838
RESID 91 (W): N 125.457 125.457 125.591 -0.134
RESID 91 (W): HA 5.514 5.514 3.559 1.955
RESID 91 (W): CA 52.510 52.510 55.807 -3.297
RESID 91 (W): CB 34.752 34.752 29.686 5.066
RESID 92 (E): N 123.111 123.111 126.061 -2.950
RESID 92 (E): HA 4.875 4.875 3.945 0.930
RESID 92 (E): C 176.109 176.109 176.253 -0.144
RESID 92 (E): CA 53.610 53.610 57.402 -3.792
RESID 92 (E): CB 33.384 33.384 31.074 2.310
RESID 93 (N): N 126.757 126.757 116.708 10.049
RESID 93 (N): HA 4.403 4.403 4.689 -0.286
RESID 93 (N): CA 54.992 54.992 55.519 -0.527
RESID 93 (N): CB 37.603 37.603 39.131 -1.528
RESID 94 (A): N 130.509 130.509 121.654 8.855
RESID 94 (A): HA 4.205 4.205 4.017 0.188
RESID 94 (A): CA 52.062 52.062 54.096 -2.034
RESID 94 (A): CB 19.010 19.010 17.311 1.699
RESID 95 (S): N 114.601 114.601 113.508 1.093
RESID 95 (S): HA 4.545 4.545 4.877 -0.332
RESID 95 (S): CA 54.544 54.544 54.617 -0.073
RESID 95 (S): CB 63.081 63.081 64.006 -0.925
RESID 96 (P): HA 4.304 4.304 4.418 -0.114
RESID 96 (P): CA 64.589 64.589 64.360 0.229
RESID 96 (P): CB 32.258 32.258 31.995 0.263
RESID 97 (K): N 118.117 118.117 117.413 0.704
RESID 97 (K): HA 4.148 4.148 4.218 -0.070
RESID 97 (K): CA 57.447 57.447 57.835 -0.388
RESID 97 (K): CB 31.991 31.991 31.946 0.045
RESID 98 (D): N 119.820 119.820 118.715 1.105
RESID 98 (D): HA 4.325 4.325 4.596 -0.271
RESID 98 (D): CA 54.598 54.598 54.804 -0.206
RESID 98 (D): CB 40.782 40.782 42.259 -1.477
RESID 99 (G): N 107.593 107.593 108.051 -0.458
RESID 99 (G): CA 45.636 45.636 44.925 0.711
RESID 100 (N): N 119.859 119.859 121.370 -1.511
RESID 100 (N): HA 4.720 4.720 5.037 -0.317
RESID 100 (N): C 175.832 175.832 174.102 1.730
RESID 100 (N): CA 53.853 53.853 51.959 1.895
RESID 100 (N): CB 38.772 38.772 42.325 -3.553
RESID 101 (S): N 117.380 117.380 114.523 2.857
RESID 101 (S): HA 4.533 4.533 4.797 -0.264
RESID 101 (S): C 175.075 175.075 173.757 1.318
RESID 101 (S): CA 57.658 57.658 56.901 0.757
RESID 101 (S): CB 64.927 64.927 64.943 -0.016
RESID 102 (D): N 123.193 123.193 117.182 6.011
RESID 102 (D): HA 4.606 4.606 5.062 -0.456
RESID 102 (D): C 177.297 177.297 175.631 1.666
RESID 102 (D): CA 55.558 55.558 52.798 2.760
RESID 102 (D): CB 40.668 40.668 41.208 -0.540
RESID 103 (K): N 117.188 117.188 119.754 -2.566
RESID 103 (K): HA 5.397 5.397 4.915 0.482
RESID 103 (K): CA 55.561 55.561 54.642 0.919
RESID 103 (K): CB 39.951 39.951 34.835 5.116
RESID 104 (R): N 122.088 122.088 117.279 4.809
RESID 104 (R): HA 4.808 4.808 4.864 -0.056
RESID 104 (R): C 174.517 174.517 175.149 -0.632
RESID 104 (R): CA 55.684 55.684 54.736 0.948
RESID 104 (R): CB 33.949 33.949 33.782 0.167
RESID 105 (L): N 126.226 126.226 122.566 3.660
RESID 105 (L): HA 5.489 5.489 4.971 0.518
RESID 105 (L): CA 55.142 55.142 53.648 1.494
RESID 105 (L): CB 45.852 45.852 42.705 3.147
RESID 106 (E): N 120.408 120.408 124.868 -4.460
RESID 106 (E): HA 5.345 5.345 4.583 0.762
RESID 106 (E): CA 54.248 54.248 55.078 -0.829
RESID 106 (E): CB 34.552 34.552 29.472 5.080
RESID 107 (K): N 127.864 127.864 117.869 9.995
RESID 107 (K): HA 3.474 3.474 3.439 0.035
RESID 107 (K): CA 56.904 56.904 57.678 -0.774
RESID 107 (K): CB 32.373 32.373 31.651 0.722
RESID 108 (Y): N 127.870 127.870 120.884 6.986
RESID 108 (Y): HA 4.441 4.441 4.647 -0.206
RESID 108 (Y): CA 57.519 57.519 55.897 1.622
RESID 108 (Y): CB 40.123 40.123 38.061 2.062
RESID 109 (N): N 123.534 123.534 126.707 -3.173
RESID 109 (N): HA 4.576 4.576 4.474 0.102
RESID 109 (N): CA 53.020 53.020 53.458 -0.438
RESID 109 (N): CB 40.596 40.596 37.561 3.035
N HA C CA CB H
RESID 3 (E): 0.642 -0.301 ----- 0.948 0.178 -----
RESID 4 (D): -1.473 -0.259 ----- 0.824 -0.294 -----
RESID 5 (D): -1.732 -0.084 ----- -0.573 0.129 -----
RESID 6 (K): 5.290 0.289 ----- -1.132 1.748 -----
RESID 7 (V): 1.145 -0.283 ----- 0.702 2.551 -----
RESID 8 (E): 1.092 0.051 ----- -0.919 -1.795 -----
RESID 9 (I): 0.925 -0.290 ----- -1.757 -1.335 -----
RESID 10 (P): ----- 0.006 ----- 0.869 0.552 -----
RESID 11 (Q): -5.707 -0.013 -1.671 -2.482 -0.265 -----
RESID 12 (L): -1.523 -0.349 ----- 0.443 1.460 -----
RESID 13 (V): -3.317 -0.145 ----- 0.580 1.225 -----
RESID 14 (G): 9.036 ----- ----- -0.325 ----- -----
RESID 15 (K): 1.132 0.680 ----- 0.327 0.591 -----
RESID 16 (W): 2.836 -0.129 ----- -0.718 1.208 -----
RESID 17 (I): 0.091 0.085 ----- -0.439 -0.647 -----
RESID 18 (V): -0.979 -0.054 ----- 1.464 0.636 -----
RESID 19 (K): 7.420 0.292 ----- -1.974 2.214 -----
RESID 20 (E): -1.668 -0.250 ----- -0.141 1.626 -----
RESID 21 (P): ----- 0.074 ----- 0.147 2.286 -----
RESID 22 (V): 0.382 0.149 ----- -0.867 0.920 -----
RESID 23 (L): 1.372 0.090 ----- -0.693 0.560 -----
RESID 24 (Q): -0.283 -0.303 ----- 0.596 -0.035 -----
RESID 25 (D): -1.644 -0.106 ----- -0.980 -0.401 -----
RESID 26 (D): -7.873 -0.355 ----- 0.949 -1.451 -----
RESID 27 (F): -2.730 -0.103 ----- -0.829 1.318 -----
RESID 28 (V): -5.730 0.249 ----- -0.921 1.923 -----
RESID 29 (T): 5.168 0.779 ----- 0.357 -0.874 -----
RESID 30 (C): 1.944 0.236 ----- -0.130 -0.057 -----
RESID 31 (Y): 3.420 -0.242 ----- 2.340 4.424 -----
RESID 32 (T): -2.709 0.288 ----- 0.169 1.690 -----
RESID 33 (F): -3.432 0.377 ----- -1.573 1.456 -----
RESID 34 (N): 1.932 0.265 ----- 0.963 0.091 -----
RESID 35 (A): 7.315 -0.010 ----- -0.036 -0.616 -----
RESID 36 (D): 5.030 -0.232 ----- -1.198 -1.319 -----
RESID 37 (K): -13.367 -0.969 ----- 0.924 -5.110 -----
RESID 38 (T): 1.107 0.694 ----- 0.633 2.816 -----
RESID 39 (Y): 0.485 0.388 ----- 0.620 2.303 -----
RESID 40 (E): -0.424 0.474 ----- -0.210 1.206 -----
RESID 41 (V): 1.187 -0.455 ----- 0.105 -0.194 -----
RESID 42 (Y): 6.196 -0.175 ----- -0.382 2.487 -----
RESID 43 (T): 9.888 0.594 ----- -0.256 -1.150 -----
RESID 44 (G): -0.382 ----- ----- -0.691 ----- -----
RESID 45 (S): -1.250 0.188 ----- -1.063 0.873 -----
RESID 46 (P): ----- -0.290 ----- 1.001 -0.178 -----
RESID 47 (L): -1.278 -0.213 ----- -0.307 -1.259 -----
RESID 48 (S): 2.002 -0.231 ----- 0.181 -0.702 -----
RESID 49 (N): 0.379 0.691 ----- 0.177 2.692 -----
RESID 50 (G): -0.393 ----- ----- -0.960 ----- -----
RESID 51 (V): -0.493 -0.040 ----- 1.184 0.069 -----
RESID 52 (P): ----- 0.119 ----- 0.632 0.402 -----
RESID 53 (F): 2.791 0.227 ----- -1.689 0.380 -----
RESID 54 (R): 4.395 -0.301 ----- 0.897 0.569 -----
RESID 55 (G): -1.114 ----- ----- 0.158 ----- -----
RESID 56 (T): -1.221 0.676 ----- -0.463 0.907 -----
RESID 57 (Y): -8.594 1.111 ----- -1.270 2.821 -----
RESID 58 (I): -2.232 0.018 ----- -0.425 0.476 -----
RESID 59 (I): 0.151 0.231 ----- -1.366 0.091 -----
RESID 60 (S): 0.930 0.381 ----- -3.318 -0.934 -----
RESID 61 (L): 2.523 -0.195 ----- 0.053 0.817 -----
RESID 62 (D): -1.333 -0.170 ----- 0.133 -0.077 -----
RESID 63 (E): -1.964 0.131 ----- -1.472 2.015 -----
RESID 64 (K): 2.803 ----- ----- ----- ----- -----
RESID 65 (L): -1.693 1.234 ----- -2.259 5.511 -----
RESID 66 (I): -3.764 -0.152 ----- -0.889 1.269 -----
RESID 67 (K): -2.842 -0.771 ----- 1.305 0.849 -----
RESID 68 (L): 3.142 0.278 ----- 1.221 -1.527 -----
RESID 69 (Y): -2.046 0.654 ----- -0.797 0.310 -----
RESID 70 (D): -0.565 -0.314 ----- -0.051 -1.841 -----
RESID 71 (K): -3.081 0.156 ----- -1.504 0.061 -----
RESID 72 (E): 2.827 -0.011 ----- 0.149 0.695 -----
RESID 73 (E): -3.103 -0.645 ----- 0.689 -1.115 -----
RESID 74 (H): 7.411 0.074 ----- -0.244 -1.483 -----
RESID 75 (C): 8.573 0.318 ----- -1.105 -1.964 -----
RESID 76 (T): 5.876 -0.252 ----- 0.640 -1.502 -----
RESID 77 (E): 0.860 -0.522 ----- -0.518 0.332 -----
RESID 78 (Q): -0.609 -0.558 ----- -0.401 -0.321 -----
RESID 79 (Y): -7.443 -0.280 ----- -0.121 0.276 -----
RESID 80 (H): -0.337 1.348 ----- -2.568 -0.601 -----
RESID 81 (I): 8.514 0.173 ----- 1.113 -1.340 -----
RESID 82 (L): -0.804 -0.446 ----- -1.186 0.216 -----
RESID 83 (K): -0.881 -0.452 ----- 0.373 -0.147 -----
RESID 84 (L): 6.270 -0.289 ----- -0.836 -1.890 -----
RESID 85 (T): 5.460 0.005 ----- -1.592 1.359 -----
RESID 86 (S): -5.580 -0.167 ----- -0.296 0.141 -----
RESID 87 (K): 2.069 0.112 ----- 0.273 1.952 -----
RESID 88 (E): -0.737 0.646 ----- -0.857 1.804 -----
RESID 89 (M): -3.251 -0.222 ----- -0.959 -1.272 -----
RESID 90 (K): -0.333 -0.047 ----- -0.365 2.838 -----
RESID 91 (W): -0.134 1.955 ----- -3.297 5.066 -----
RESID 92 (E): -2.950 0.930 -0.144 -3.792 2.310 -----
RESID 93 (N): 10.049 -0.286 ----- -0.527 -1.528 -----
RESID 94 (A): 8.855 0.188 ----- -2.034 1.699 -----
RESID 95 (S): 1.093 -0.332 ----- -0.073 -0.925 -----
RESID 96 (P): ----- -0.114 ----- 0.229 0.263 -----
RESID 97 (K): 0.704 -0.070 ----- -0.388 0.045 -----
RESID 98 (D): 1.105 -0.271 ----- -0.206 -1.477 -----
RESID 99 (G): -0.458 ----- ----- 0.711 ----- -----
RESID 100 (N): -1.511 -0.317 1.730 1.895 -3.553 -----
RESID 101 (S): 2.857 -0.264 1.318 0.757 -0.016 -----
RESID 102 (D): 6.011 -0.456 1.666 2.760 -0.540 -----
RESID 103 (K): -2.566 0.482 ----- 0.919 5.116 -----
RESID 104 (R): 4.809 -0.056 -0.632 0.948 0.167 -----
RESID 105 (L): 3.660 0.518 ----- 1.494 3.147 -----
RESID 106 (E): -4.460 0.762 ----- -0.829 5.080 -----
RESID 107 (K): 9.995 0.035 ----- -0.774 0.722 -----
RESID 108 (Y): 6.986 -0.206 ----- 1.622 2.062 -----
RESID 109 (N): -3.173 0.102 ----- -0.438 3.035 -----
DATA CS_STAT_INFO N RMS: 4.286 ppm Count: 102 Average Difference: -0.696 +/- 4.251 ppm
DATA CS_STAT_INFO HA RMS: 0.456 ppm Count: 102 Average Difference: -0.056 +/- 0.455 ppm
DATA CS_STAT_INFO C RMS: 1.337 ppm Count: 6 Average Difference: -0.378 +/- 1.404 ppm
DATA CS_STAT_INFO CA RMS: 1.165 ppm Count: 107 Average Difference: 0.232 +/- 1.147 ppm
DATA CS_STAT_INFO CB RMS: 1.841 ppm Count: 102 Average Difference: -0.529 +/- 1.772 ppm
DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
############################################################################
For conformer 17:
Atom Original Corrected SPARTA Difference
RESID 2 (D): HA 4.520 4.520 4.710 -0.190
RESID 2 (D): CA 55.206 55.206 54.052 1.154
RESID 2 (D): CB 41.225 41.225 42.410 -1.185
RESID 3 (E): N 119.869 119.869 121.534 -1.665
RESID 3 (E): HA 4.199 4.199 4.115 0.084
RESID 3 (E): CA 57.029 57.029 57.063 -0.034
RESID 3 (E): CB 29.820 29.820 28.889 0.931
RESID 4 (D): N 119.650 119.650 116.935 2.715
RESID 4 (D): HA 4.440 4.440 4.570 -0.130
RESID 4 (D): CA 55.118 55.118 53.968 1.150
RESID 4 (D): CB 41.245 41.245 41.468 -0.223
RESID 5 (D): N 119.339 119.339 119.321 0.018
RESID 5 (D): HA 4.630 4.630 4.858 -0.228
RESID 5 (D): CA 53.761 53.761 53.506 0.255
RESID 5 (D): CB 40.866 40.866 41.955 -1.089
RESID 6 (K): N 121.265 121.265 118.481 2.784
RESID 6 (K): HA 4.217 4.217 4.534 -0.317
RESID 6 (K): CA 56.109 56.109 54.927 1.182
RESID 6 (K): CB 33.916 33.916 35.365 -1.449
RESID 7 (V): N 122.743 122.743 123.054 -0.311
RESID 7 (V): HA 4.051 4.051 4.009 0.042
RESID 7 (V): CA 62.504 62.504 63.169 -0.665
RESID 7 (V): CB 33.738 33.738 31.401 2.337
RESID 8 (E): N 129.254 129.254 127.760 1.494
RESID 8 (E): HA 4.604 4.604 4.502 0.102
RESID 8 (E): CA 54.083 54.083 55.948 -1.865
RESID 8 (E): CB 30.047 30.047 30.849 -0.802
RESID 9 (I): N 123.662 123.662 122.874 0.788
RESID 9 (I): HA 3.819 3.819 4.229 -0.410
RESID 9 (I): CA 63.426 63.426 64.441 -1.015
RESID 9 (I): CB 34.840 34.840 36.491 -1.651
RESID 10 (P): HA 4.338 4.338 4.335 0.003
RESID 10 (P): CA 65.786 65.786 64.929 0.857
RESID 10 (P): CB 31.859 31.859 31.326 0.533
RESID 11 (Q): N 112.602 112.602 118.565 -5.963
RESID 11 (Q): HA 4.222 4.222 4.208 0.014
RESID 11 (Q): C 176.461 176.461 178.160 -1.699
RESID 11 (Q): CA 55.805 55.805 58.265 -2.460
RESID 11 (Q): CB 27.861 27.861 27.939 -0.078
RESID 12 (L): N 119.555 119.555 121.668 -2.113
RESID 12 (L): HA 3.908 3.908 4.050 -0.142
RESID 12 (L): CA 58.115 58.115 57.719 0.396
RESID 12 (L): CB 43.303 43.303 41.897 1.406
RESID 13 (V): N 112.720 112.720 116.023 -3.303
RESID 13 (V): HA 3.752 3.752 4.200 -0.448
RESID 13 (V): CA 64.717 64.717 63.950 0.767
RESID 13 (V): CB 32.029 32.029 30.610 1.419
RESID 14 (G): N 116.042 116.042 108.441 7.601
RESID 14 (G): CA 43.751 43.751 44.624 -0.873
RESID 15 (K): N 120.788 120.788 119.185 1.603
RESID 15 (K): HA 5.185 5.185 4.822 0.363
RESID 15 (K): CA 55.797 55.797 56.508 -0.711
RESID 15 (K): CB 35.159 35.159 33.913 1.246
RESID 16 (W): N 123.983 123.983 121.830 2.153
RESID 16 (W): HA 4.915 4.915 4.872 0.043
RESID 16 (W): CA 55.800 55.800 56.529 -0.729
RESID 16 (W): CB 34.179 34.179 32.578 1.601
RESID 17 (I): N 122.229 122.229 124.382 -2.153
RESID 17 (I): HA 4.892 4.892 4.490 0.402
RESID 17 (I): CA 58.782 58.782 59.884 -1.102
RESID 17 (I): CB 40.584 40.584 40.204 0.380
RESID 18 (V): N 126.326 126.326 127.565 -1.239
RESID 18 (V): HA 3.841 3.841 3.835 0.006
RESID 18 (V): CA 64.643 64.643 63.191 1.452
RESID 18 (V): CB 31.568 31.568 30.211 1.357
RESID 19 (K): N 129.061 129.061 121.929 7.132
RESID 19 (K): HA 4.456 4.456 4.165 0.291
RESID 19 (K): CA 54.524 54.524 56.346 -1.821
RESID 19 (K): CB 33.173 33.173 30.646 2.527
RESID 20 (E): N 118.305 118.305 120.754 -2.449
RESID 20 (E): HA 4.390 4.390 4.630 -0.240
RESID 20 (E): CA 54.118 54.118 54.118 0.000
RESID 20 (E): CB 33.513 33.513 32.480 1.033
RESID 21 (P): HA 4.607 4.607 4.447 0.160
RESID 21 (P): CA 62.630 62.630 62.671 -0.041
RESID 21 (P): CB 34.790 34.790 32.499 2.291
RESID 22 (V): N 119.998 119.998 118.957 1.041
RESID 22 (V): HA 4.017 4.017 3.909 0.108
RESID 22 (V): CA 62.374 62.374 63.442 -1.068
RESID 22 (V): CB 32.937 32.937 31.906 1.031
RESID 23 (L): N 128.343 128.343 123.949 4.394
RESID 23 (L): HA 4.447 4.447 4.470 -0.023
RESID 23 (L): CA 54.190 54.190 54.594 -0.404
RESID 23 (L): CB 42.828 42.828 42.424 0.404
RESID 24 (Q): N 117.971 117.971 116.800 1.171
RESID 24 (Q): HA 4.260 4.260 4.461 -0.201
RESID 24 (Q): CA 55.598 55.598 55.102 0.496
RESID 24 (Q): CB 30.104 30.104 30.462 -0.358
RESID 25 (D): N 117.501 117.501 118.477 -0.976
RESID 25 (D): HA 4.206 4.206 4.366 -0.160
RESID 25 (D): CA 55.769 55.769 55.568 0.201
RESID 25 (D): CB 39.962 39.962 40.439 -0.477
RESID 26 (D): N 112.782 112.782 114.492 -1.710
RESID 26 (D): HA 4.335 4.335 4.276 0.059
RESID 26 (D): CA 55.159 55.159 55.214 -0.055
RESID 26 (D): CB 39.737 39.737 40.461 -0.724
RESID 27 (F): N 118.623 118.623 120.026 -1.403
RESID 27 (F): HA 4.427 4.427 4.292 0.135
RESID 27 (F): CA 58.011 58.011 59.642 -1.631
RESID 27 (F): CB 40.533 40.533 38.994 1.539
RESID 28 (V): N 119.117 119.117 120.255 -1.138
RESID 28 (V): HA 4.500 4.500 4.537 -0.037
RESID 28 (V): CA 60.900 60.900 60.692 0.208
RESID 28 (V): CB 36.175 36.175 33.513 2.662
RESID 29 (T): N 124.304 124.304 116.364 7.940
RESID 29 (T): HA 5.212 5.212 5.622 -0.410
RESID 29 (T): CA 62.051 62.051 61.632 0.419
RESID 29 (T): CB 70.541 70.541 71.406 -0.865
RESID 30 (C): N 123.969 123.969 120.753 3.216
RESID 30 (C): HA 5.581 5.581 5.477 0.104
RESID 30 (C): CA 56.066 56.066 56.568 -0.502
RESID 30 (C): CB 31.010 31.010 30.938 0.072
RESID 31 (Y): N 125.131 125.131 123.303 1.828
RESID 31 (Y): HA 5.165 5.165 5.086 0.079
RESID 31 (Y): CA 57.270 57.270 55.011 2.259
RESID 31 (Y): CB 43.631 43.631 41.401 2.230
RESID 32 (T): N 118.682 118.682 116.898 1.784
RESID 32 (T): HA 5.122 5.122 5.235 -0.113
RESID 32 (T): CA 61.828 61.828 61.389 0.439
RESID 32 (T): CB 70.848 70.848 71.865 -1.018
RESID 33 (F): N 123.161 123.161 122.656 0.505
RESID 33 (F): HA 4.844 4.844 4.980 -0.136
RESID 33 (F): CA 57.983 57.983 56.571 1.412
RESID 33 (F): CB 40.905 40.905 40.866 0.039
RESID 34 (N): N 119.699 119.699 122.336 -2.637
RESID 34 (N): HA 5.355 5.355 4.770 0.585
RESID 34 (N): CA 52.483 52.483 53.565 -1.082
RESID 34 (N): CB 41.443 41.443 39.665 1.778
RESID 35 (A): N 128.044 128.044 123.857 4.187
RESID 35 (A): HA 4.167 4.167 4.331 -0.164
RESID 35 (A): CA 54.814 54.814 53.739 1.075
RESID 35 (A): CB 18.405 18.405 17.698 0.707
RESID 36 (D): N 116.944 116.944 118.714 -1.770
RESID 36 (D): HA 4.437 4.437 4.764 -0.327
RESID 36 (D): CA 53.395 53.395 54.902 -1.507
RESID 36 (D): CB 39.512 39.512 42.780 -3.268
RESID 37 (K): N 108.202 108.202 114.190 -5.988
RESID 37 (K): HA 3.264 3.264 4.111 -0.847
RESID 37 (K): CA 59.074 59.074 57.392 1.682
RESID 37 (K): CB 27.597 27.597 32.750 -5.153
RESID 38 (T): N 107.877 107.877 113.750 -5.873
RESID 38 (T): HA 5.403 5.403 4.998 0.405
RESID 38 (T): CA 61.011 61.011 61.792 -0.781
RESID 38 (T): CB 72.829 72.829 70.470 2.359
RESID 39 (Y): N 117.837 117.837 116.930 0.907
RESID 39 (Y): HA 5.714 5.714 4.993 0.721
RESID 39 (Y): CA 55.742 55.742 55.574 0.168
RESID 39 (Y): CB 43.579 43.579 41.078 2.501
RESID 40 (E): N 118.677 118.677 119.631 -0.954
RESID 40 (E): HA 5.253 5.253 5.142 0.111
RESID 40 (E): CA 54.059 54.059 55.985 -1.926
RESID 40 (E): CB 34.955 34.955 33.236 1.719
RESID 41 (V): N 121.838 121.838 119.059 2.779
RESID 41 (V): HA 5.159 5.159 5.455 -0.296
RESID 41 (V): CA 59.540 59.540 59.379 0.161
RESID 41 (V): CB 35.324 35.324 35.619 -0.295
RESID 42 (Y): N 126.740 126.740 122.278 4.462
RESID 42 (Y): HA 4.815 4.815 5.057 -0.242
RESID 42 (Y): CA 56.841 56.841 57.835 -0.994
RESID 42 (Y): CB 42.293 42.293 41.389 0.904
RESID 43 (T): N 122.111 122.111 123.301 -1.190
RESID 43 (T): HA 5.126 5.126 5.262 -0.136
RESID 43 (T): CA 60.915 60.915 61.417 -0.502
RESID 43 (T): CB 70.667 70.667 70.808 -0.141
RESID 44 (G): N 112.123 112.123 112.678 -0.555
RESID 44 (G): CA 45.038 45.038 44.917 0.120
RESID 45 (S): N 118.181 118.181 118.848 -0.667
RESID 45 (S): HA 4.736 4.736 4.915 -0.179
RESID 45 (S): CA 55.721 55.721 54.634 1.087
RESID 45 (S): CB 64.234 64.234 63.442 0.792
RESID 46 (P): HA 4.278 4.278 4.319 -0.041
RESID 46 (P): CA 64.903 64.903 64.560 0.343
RESID 46 (P): CB 32.100 32.100 32.398 -0.298
RESID 47 (L): N 115.053 115.053 117.408 -2.355
RESID 47 (L): HA 4.276 4.276 4.506 -0.230
RESID 47 (L): CA 54.820 54.820 54.852 -0.032
RESID 47 (L): CB 42.497 42.497 42.897 -0.400
RESID 48 (S): N 114.930 114.930 113.599 1.331
RESID 48 (S): HA 4.418 4.418 4.911 -0.493
RESID 48 (S): CA 57.896 57.896 57.666 0.230
RESID 48 (S): CB 64.328 64.328 65.008 -0.680
RESID 49 (N): N 121.801 121.801 121.701 0.100
RESID 49 (N): HA 4.683 4.683 5.121 -0.438
RESID 49 (N): CA 53.247 53.247 54.122 -0.875
RESID 49 (N): CB 39.147 39.147 40.432 -1.285
RESID 50 (G): N 108.685 108.685 108.782 -0.097
RESID 50 (G): CA 45.049 45.049 45.761 -0.712
RESID 51 (V): N 121.162 121.162 120.951 0.211
RESID 51 (V): HA 4.394 4.394 4.466 -0.072
RESID 51 (V): CA 59.658 59.658 59.057 0.601
RESID 51 (V): CB 33.484 33.484 33.332 0.152
RESID 52 (P): HA 4.661 4.661 4.825 -0.164
RESID 52 (P): CA 62.893 62.893 62.190 0.703
RESID 52 (P): CB 32.896 32.896 31.968 0.928
RESID 53 (F): N 123.537 123.537 127.291 -3.754
RESID 53 (F): HA 4.578 4.578 4.222 0.356
RESID 53 (F): CA 57.762 57.762 58.346 -0.584
RESID 53 (F): CB 40.652 40.652 40.424 0.228
RESID 54 (R): N 124.570 124.570 127.120 -2.550
RESID 54 (R): HA 4.894 4.894 4.482 0.412
RESID 54 (R): CA 54.601 54.601 54.357 0.244
RESID 54 (R): CB 33.401 33.401 31.332 2.069
RESID 55 (G): N 107.998 107.998 109.013 -1.015
RESID 55 (G): CA 45.542 45.542 43.133 2.409
RESID 56 (T): N 114.021 114.021 113.967 0.054
RESID 56 (T): HA 5.777 5.777 5.239 0.538
RESID 56 (T): CA 60.409 60.409 60.518 -0.109
RESID 56 (T): CB 72.641 72.641 70.684 1.957
RESID 57 (Y): N 115.684 115.684 125.521 -9.837
RESID 57 (Y): HA 6.256 6.256 5.523 0.733
RESID 57 (Y): CA 55.645 55.645 56.029 -0.383
RESID 57 (Y): CB 43.352 43.352 40.557 2.795
RESID 58 (I): N 118.048 118.048 124.055 -6.007
RESID 58 (I): HA 4.355 4.355 4.359 -0.004
RESID 58 (I): CA 60.009 60.009 60.632 -0.623
RESID 58 (I): CB 42.925 42.925 42.063 0.862
RESID 59 (I): N 124.887 124.887 125.404 -0.517
RESID 59 (I): HA 5.004 5.004 4.931 0.073
RESID 59 (I): CA 58.275 58.275 58.620 -0.345
RESID 59 (I): CB 40.709 40.709 38.334 2.376
RESID 60 (S): N 122.768 122.768 122.638 0.130
RESID 60 (S): HA 4.835 4.835 4.652 0.183
RESID 60 (S): CA 55.735 55.735 57.915 -2.180
RESID 60 (S): CB 63.250 63.250 64.400 -1.150
RESID 61 (L): N 129.303 129.303 122.674 6.629
RESID 61 (L): HA 3.846 3.846 4.224 -0.378
RESID 61 (L): CA 58.659 58.659 57.300 1.359
RESID 61 (L): CB 41.962 41.962 42.000 -0.038
RESID 62 (D): N 118.454 118.454 117.735 0.719
RESID 62 (D): HA 4.303 4.303 4.708 -0.405
RESID 62 (D): CA 57.114 57.114 54.721 2.393
RESID 62 (D): CB 40.178 40.178 40.922 -0.744
RESID 63 (E): N 115.083 115.083 122.173 -7.090
RESID 63 (E): HA 4.231 4.231 4.242 -0.011
RESID 63 (E): CA 55.915 55.915 56.551 -0.636
RESID 63 (E): CB 31.398 31.398 29.913 1.484
RESID 64 (K): N 117.578 117.578 127.331 -9.753
RESID 65 (L): N 119.527 119.527 125.244 -5.717
RESID 65 (L): HA 5.150 5.150 4.542 0.608
RESID 65 (L): CA 53.355 53.355 54.130 -0.775
RESID 65 (L): CB 47.627 47.627 46.599 1.028
RESID 66 (I): N 123.527 123.527 122.014 1.513
RESID 66 (I): HA 5.003 5.003 5.148 -0.145
RESID 66 (I): CA 58.348 58.348 58.789 -0.441
RESID 66 (I): CB 42.093 42.093 41.578 0.515
RESID 67 (K): N 125.168 125.168 126.633 -1.465
RESID 67 (K): HA 4.407 4.407 4.938 -0.531
RESID 67 (K): CA 55.282 55.282 54.165 1.117
RESID 67 (K): CB 36.248 36.248 36.582 -0.334
RESID 68 (L): N 123.218 123.218 120.789 2.429
RESID 68 (L): HA 4.798 4.798 4.942 -0.144
RESID 68 (L): CA 54.830 54.830 54.061 0.769
RESID 68 (L): CB 40.826 40.826 45.166 -4.340
RESID 69 (Y): N 119.751 119.751 123.144 -3.393
RESID 69 (Y): HA 5.424 5.424 5.243 0.181
RESID 69 (Y): CA 57.166 57.166 56.612 0.554
RESID 69 (Y): CB 42.319 42.319 40.482 1.837
RESID 70 (D): N 120.335 120.335 124.582 -4.247
RESID 70 (D): HA 5.042 5.042 4.954 0.088
RESID 70 (D): CA 52.428 52.428 54.605 -2.177
RESID 70 (D): CB 42.210 42.210 42.200 0.010
RESID 71 (K): N 117.975 117.975 119.654 -1.679
RESID 71 (K): HA 4.205 4.205 4.106 0.099
RESID 71 (K): CA 58.189 58.189 58.376 -0.187
RESID 71 (K): CB 32.224 32.224 31.721 0.502
RESID 72 (E): N 119.779 119.779 118.279 1.500
RESID 72 (E): HA 4.276 4.276 4.465 -0.189
RESID 72 (E): CA 55.823 55.823 55.749 0.074
RESID 72 (E): CB 29.639 29.639 29.011 0.628
RESID 73 (E): N 112.572 112.572 115.937 -3.365
RESID 73 (E): HA 3.606 3.606 4.083 -0.477
RESID 73 (E): CA 58.091 58.091 57.863 0.228
RESID 73 (E): CB 26.900 26.900 27.064 -0.164
RESID 74 (H): N 118.561 118.561 113.401 5.160
RESID 74 (H): HA 4.872 4.872 4.890 -0.018
RESID 74 (H): CA 54.491 54.491 54.018 0.473
RESID 74 (H): CB 28.650 28.650 31.061 -2.411
RESID 75 (C): N 126.459 126.459 122.210 4.249
RESID 75 (C): HA 4.050 4.050 4.436 -0.386
RESID 75 (C): CA 58.539 58.539 58.127 0.412
RESID 75 (C): CB 26.305 26.305 28.503 -2.198
RESID 76 (T): N 123.868 123.868 118.495 5.373
RESID 76 (T): HA 4.115 4.115 4.433 -0.318
RESID 76 (T): CA 62.701 62.701 62.833 -0.132
RESID 76 (T): CB 68.451 68.451 69.397 -0.946
RESID 77 (E): N 120.185 120.185 119.411 0.774
RESID 77 (E): HA 4.175 4.175 4.527 -0.352
RESID 77 (E): CA 54.697 54.697 55.762 -1.065
RESID 77 (E): CB 34.100 34.100 33.801 0.299
RESID 78 (Q): N 118.401 118.401 119.334 -0.933
RESID 78 (Q): HA 4.697 4.697 4.908 -0.211
RESID 78 (Q): CA 53.933 53.933 53.540 0.393
RESID 78 (Q): CB 31.842 31.842 32.542 -0.700
RESID 79 (Y): N 116.069 116.069 112.791 3.278
RESID 79 (Y): HA 4.850 4.850 4.903 -0.053
RESID 79 (Y): CA 55.999 55.999 55.116 0.883
RESID 79 (Y): CB 41.813 41.813 39.382 2.432
RESID 80 (H): N 119.747 119.747 120.535 -0.788
RESID 80 (H): HA 5.173 5.173 4.578 0.595
RESID 80 (H): CA 55.121 55.121 57.012 -1.891
RESID 80 (H): CB 29.720 29.720 30.505 -0.785
RESID 81 (I): N 126.268 126.268 127.816 -1.548
RESID 81 (I): HA 4.220 4.220 3.536 0.684
RESID 81 (I): CA 61.739 61.739 62.700 -0.961
RESID 81 (I): CB 38.354 38.354 36.372 1.982
RESID 82 (L): N 127.552 127.552 128.968 -1.416
RESID 82 (L): HA 4.094 4.094 4.291 -0.197
RESID 82 (L): CA 55.392 55.392 56.871 -1.479
RESID 82 (L): CB 43.115 43.115 42.583 0.532
RESID 83 (K): N 115.809 115.809 115.200 0.609
RESID 83 (K): HA 4.200 4.200 4.700 -0.500
RESID 83 (K): CA 55.693 55.693 54.305 1.388
RESID 83 (K): CB 36.922 36.922 36.314 0.608
RESID 84 (L): N 129.953 129.953 121.823 8.130
RESID 84 (L): HA 4.834 4.834 5.175 -0.341
RESID 84 (L): CA 53.614 53.614 54.614 -1.000
RESID 84 (L): CB 43.767 43.767 45.822 -2.055
RESID 85 (T): N 119.648 119.648 114.860 4.788
RESID 85 (T): HA 4.897 4.897 4.887 0.010
RESID 85 (T): CA 58.717 58.717 59.722 -1.006
RESID 85 (T): CB 72.356 72.356 71.640 0.716
RESID 86 (S): N 108.790 108.790 115.705 -6.915
RESID 86 (S): HA 4.165 4.165 4.223 -0.058
RESID 86 (S): CA 60.370 60.370 61.923 -1.553
RESID 86 (S): CB 63.258 63.258 63.201 0.057
RESID 87 (K): N 116.161 116.161 112.927 3.234
RESID 87 (K): HA 4.514 4.514 4.359 0.155
RESID 87 (K): CA 56.479 56.479 55.792 0.687
RESID 87 (K): CB 36.364 36.364 33.774 2.590
RESID 88 (E): N 119.485 119.485 120.974 -1.489
RESID 88 (E): HA 5.463 5.463 4.767 0.696
RESID 88 (E): CA 55.595 55.595 55.591 0.004
RESID 88 (E): CB 35.601 35.601 33.184 2.417
RESID 89 (M): N 122.595 122.595 126.242 -3.647
RESID 89 (M): HA 4.940 4.940 4.938 0.002
RESID 89 (M): CA 53.785 53.785 53.546 0.239
RESID 89 (M): CB 36.210 36.210 36.773 -0.563
RESID 90 (K): N 124.449 124.449 124.850 -0.401
RESID 90 (K): HA 4.795 4.795 4.806 -0.011
RESID 90 (K): CA 55.353 55.353 55.109 0.244
RESID 90 (K): CB 36.763 36.763 33.642 3.121
RESID 91 (W): N 125.457 125.457 125.658 -0.201
RESID 91 (W): HA 5.514 5.514 4.994 0.520
RESID 91 (W): CA 52.510 52.510 56.144 -3.634
RESID 91 (W): CB 34.752 34.752 30.733 4.019
RESID 92 (E): N 123.111 123.111 124.580 -1.469
RESID 92 (E): HA 4.875 4.875 4.694 0.181
RESID 92 (E): C 176.109 176.109 176.347 -0.238
RESID 92 (E): CA 53.610 53.610 54.015 -0.405
RESID 92 (E): CB 33.384 33.384 33.078 0.306
RESID 93 (N): N 126.757 126.757 123.243 3.514
RESID 93 (N): HA 4.403 4.403 4.408 -0.005
RESID 93 (N): CA 54.992 54.992 56.958 -1.966
RESID 93 (N): CB 37.603 37.603 38.504 -0.901
RESID 94 (A): N 130.509 130.509 119.473 11.036
RESID 94 (A): HA 4.205 4.205 4.096 0.109
RESID 94 (A): CA 52.062 52.062 54.084 -2.022
RESID 94 (A): CB 19.010 19.010 17.169 1.841
RESID 95 (S): N 114.601 114.601 115.232 -0.631
RESID 95 (S): HA 4.545 4.545 4.966 -0.421
RESID 95 (S): CA 54.544 54.544 53.937 0.607
RESID 95 (S): CB 63.081 63.081 63.464 -0.383
RESID 96 (P): HA 4.304 4.304 4.453 -0.149
RESID 96 (P): CA 64.589 64.589 64.698 -0.109
RESID 96 (P): CB 32.258 32.258 31.930 0.328
RESID 97 (K): N 118.117 118.117 116.599 1.518
RESID 97 (K): HA 4.148 4.148 4.101 0.047
RESID 97 (K): CA 57.447 57.447 58.786 -1.339
RESID 97 (K): CB 31.991 31.991 31.209 0.782
RESID 98 (D): N 119.820 119.820 118.591 1.229
RESID 98 (D): HA 4.325 4.325 4.517 -0.192
RESID 98 (D): CA 54.598 54.598 54.900 -0.302
RESID 98 (D): CB 40.782 40.782 41.324 -0.542
RESID 99 (G): N 107.593 107.593 108.009 -0.416
RESID 99 (G): CA 45.636 45.636 44.906 0.730
RESID 100 (N): N 119.859 119.859 120.839 -0.980
RESID 100 (N): HA 4.720 4.720 5.030 -0.310
RESID 100 (N): C 175.832 175.832 173.700 2.132
RESID 100 (N): CA 53.853 53.853 51.781 2.072
RESID 100 (N): CB 38.772 38.772 41.906 -3.134
RESID 101 (S): N 117.380 117.380 114.492 2.888
RESID 101 (S): HA 4.533 4.533 4.851 -0.318
RESID 101 (S): C 175.075 175.075 173.792 1.283
RESID 101 (S): CA 57.658 57.658 57.609 0.049
RESID 101 (S): CB 64.927 64.927 65.877 -0.950
RESID 102 (D): N 123.193 123.193 123.383 -0.190
RESID 102 (D): HA 4.606 4.606 5.215 -0.609
RESID 102 (D): C 177.297 177.297 176.487 0.810
RESID 102 (D): CA 55.558 55.558 52.482 3.076
RESID 102 (D): CB 40.668 40.668 40.123 0.545
RESID 103 (K): N 117.188 117.188 120.770 -3.582
RESID 103 (K): HA 5.397 5.397 4.279 1.118
RESID 103 (K): CA 55.561 55.561 56.502 -0.941
RESID 103 (K): CB 39.951 39.951 33.020 6.931
RESID 104 (R): N 122.088 122.088 118.470 3.618
RESID 104 (R): HA 4.808 4.808 4.804 0.003
RESID 104 (R): C 174.517 174.517 175.200 -0.683
RESID 104 (R): CA 55.684 55.684 54.639 1.046
RESID 104 (R): CB 33.949 33.949 31.210 2.739
RESID 105 (L): N 126.226 126.226 124.694 1.532
RESID 105 (L): HA 5.489 5.489 4.344 1.145
RESID 105 (L): CA 55.142 55.142 55.197 -0.055
RESID 105 (L): CB 45.852 45.852 41.478 4.374
RESID 106 (E): N 120.408 120.408 126.176 -5.768
RESID 106 (E): HA 5.345 5.345 4.697 0.648
RESID 106 (E): CA 54.248 54.248 54.862 -0.614
RESID 106 (E): CB 34.552 34.552 29.296 5.256
RESID 107 (K): N 127.864 127.864 117.990 9.874
RESID 107 (K): HA 3.474 3.474 3.441 0.033
RESID 107 (K): CA 56.904 56.904 57.619 -0.715
RESID 107 (K): CB 32.373 32.373 32.091 0.282
RESID 108 (Y): N 127.870 127.870 121.459 6.411
RESID 108 (Y): HA 4.441 4.441 4.500 -0.059
RESID 108 (Y): CA 57.519 57.519 57.649 -0.130
RESID 108 (Y): CB 40.123 40.123 38.666 1.457
RESID 109 (N): N 123.534 123.534 129.504 -5.970
RESID 109 (N): HA 4.576 4.576 4.541 0.035
RESID 109 (N): CA 53.020 53.020 52.610 0.410
RESID 109 (N): CB 40.596 40.596 37.073 3.523
N HA C CA CB H
RESID 3 (E): -1.665 0.084 ----- -0.034 0.931 -----
RESID 4 (D): 2.715 -0.130 ----- 1.150 -0.223 -----
RESID 5 (D): 0.018 -0.228 ----- 0.255 -1.089 -----
RESID 6 (K): 2.784 -0.317 ----- 1.182 -1.449 -----
RESID 7 (V): -0.311 0.042 ----- -0.665 2.337 -----
RESID 8 (E): 1.494 0.102 ----- -1.865 -0.802 -----
RESID 9 (I): 0.788 -0.410 ----- -1.015 -1.651 -----
RESID 10 (P): ----- 0.003 ----- 0.857 0.533 -----
RESID 11 (Q): -5.963 0.014 -1.699 -2.460 -0.078 -----
RESID 12 (L): -2.113 -0.142 ----- 0.396 1.406 -----
RESID 13 (V): -3.303 -0.448 ----- 0.767 1.419 -----
RESID 14 (G): 7.601 ----- ----- -0.873 ----- -----
RESID 15 (K): 1.603 0.363 ----- -0.711 1.246 -----
RESID 16 (W): 2.153 0.043 ----- -0.729 1.601 -----
RESID 17 (I): -2.153 0.402 ----- -1.102 0.380 -----
RESID 18 (V): -1.239 0.006 ----- 1.452 1.357 -----
RESID 19 (K): 7.132 0.291 ----- -1.821 2.527 -----
RESID 20 (E): -2.449 -0.240 ----- 0.000 1.033 -----
RESID 21 (P): ----- 0.160 ----- -0.041 2.291 -----
RESID 22 (V): 1.041 0.108 ----- -1.068 1.031 -----
RESID 23 (L): 4.394 -0.023 ----- -0.404 0.404 -----
RESID 24 (Q): 1.171 -0.201 ----- 0.496 -0.358 -----
RESID 25 (D): -0.976 -0.160 ----- 0.201 -0.477 -----
RESID 26 (D): -1.710 0.059 ----- -0.055 -0.724 -----
RESID 27 (F): -1.403 0.135 ----- -1.631 1.539 -----
RESID 28 (V): -1.138 -0.037 ----- 0.208 2.662 -----
RESID 29 (T): 7.940 -0.410 ----- 0.419 -0.865 -----
RESID 30 (C): 3.216 0.104 ----- -0.502 0.072 -----
RESID 31 (Y): 1.828 0.079 ----- 2.259 2.230 -----
RESID 32 (T): 1.784 -0.113 ----- 0.439 -1.018 -----
RESID 33 (F): 0.505 -0.136 ----- 1.412 0.039 -----
RESID 34 (N): -2.637 0.585 ----- -1.082 1.778 -----
RESID 35 (A): 4.187 -0.164 ----- 1.075 0.707 -----
RESID 36 (D): -1.770 -0.327 ----- -1.507 -3.268 -----
RESID 37 (K): -5.988 -0.847 ----- 1.682 -5.153 -----
RESID 38 (T): -5.873 0.405 ----- -0.781 2.359 -----
RESID 39 (Y): 0.907 0.721 ----- 0.168 2.501 -----
RESID 40 (E): -0.954 0.111 ----- -1.926 1.719 -----
RESID 41 (V): 2.779 -0.296 ----- 0.161 -0.295 -----
RESID 42 (Y): 4.462 -0.242 ----- -0.994 0.904 -----
RESID 43 (T): -1.190 -0.136 ----- -0.502 -0.141 -----
RESID 44 (G): -0.555 ----- ----- 0.120 ----- -----
RESID 45 (S): -0.667 -0.179 ----- 1.087 0.792 -----
RESID 46 (P): ----- -0.041 ----- 0.343 -0.298 -----
RESID 47 (L): -2.355 -0.230 ----- -0.032 -0.400 -----
RESID 48 (S): 1.331 -0.493 ----- 0.230 -0.680 -----
RESID 49 (N): 0.100 -0.438 ----- -0.875 -1.285 -----
RESID 50 (G): -0.097 ----- ----- -0.712 ----- -----
RESID 51 (V): 0.211 -0.072 ----- 0.601 0.152 -----
RESID 52 (P): ----- -0.164 ----- 0.703 0.928 -----
RESID 53 (F): -3.754 0.356 ----- -0.584 0.228 -----
RESID 54 (R): -2.550 0.412 ----- 0.244 2.069 -----
RESID 55 (G): -1.015 ----- ----- 2.409 ----- -----
RESID 56 (T): 0.054 0.538 ----- -0.109 1.957 -----
RESID 57 (Y): -9.837 0.733 ----- -0.383 2.795 -----
RESID 58 (I): -6.007 -0.004 ----- -0.623 0.862 -----
RESID 59 (I): -0.517 0.073 ----- -0.345 2.376 -----
RESID 60 (S): 0.130 0.183 ----- -2.180 -1.150 -----
RESID 61 (L): 6.629 -0.378 ----- 1.359 -0.038 -----
RESID 62 (D): 0.719 -0.405 ----- 2.393 -0.744 -----
RESID 63 (E): -7.090 -0.011 ----- -0.636 1.484 -----
RESID 64 (K): -9.753 ----- ----- ----- ----- -----
RESID 65 (L): -5.717 0.608 ----- -0.775 1.028 -----
RESID 66 (I): 1.513 -0.145 ----- -0.441 0.515 -----
RESID 67 (K): -1.465 -0.531 ----- 1.117 -0.334 -----
RESID 68 (L): 2.429 -0.144 ----- 0.769 -4.340 -----
RESID 69 (Y): -3.393 0.181 ----- 0.554 1.837 -----
RESID 70 (D): -4.247 0.088 ----- -2.177 0.010 -----
RESID 71 (K): -1.679 0.099 ----- -0.187 0.502 -----
RESID 72 (E): 1.500 -0.189 ----- 0.074 0.628 -----
RESID 73 (E): -3.365 -0.477 ----- 0.228 -0.164 -----
RESID 74 (H): 5.160 -0.018 ----- 0.473 -2.411 -----
RESID 75 (C): 4.249 -0.386 ----- 0.412 -2.198 -----
RESID 76 (T): 5.373 -0.318 ----- -0.132 -0.946 -----
RESID 77 (E): 0.774 -0.352 ----- -1.065 0.299 -----
RESID 78 (Q): -0.933 -0.211 ----- 0.393 -0.700 -----
RESID 79 (Y): 3.278 -0.053 ----- 0.883 2.432 -----
RESID 80 (H): -0.788 0.595 ----- -1.891 -0.785 -----
RESID 81 (I): -1.548 0.684 ----- -0.961 1.982 -----
RESID 82 (L): -1.416 -0.197 ----- -1.479 0.532 -----
RESID 83 (K): 0.609 -0.500 ----- 1.388 0.608 -----
RESID 84 (L): 8.130 -0.341 ----- -1.000 -2.055 -----
RESID 85 (T): 4.788 0.010 ----- -1.006 0.716 -----
RESID 86 (S): -6.915 -0.058 ----- -1.553 0.057 -----
RESID 87 (K): 3.234 0.155 ----- 0.687 2.590 -----
RESID 88 (E): -1.489 0.696 ----- 0.004 2.417 -----
RESID 89 (M): -3.647 0.002 ----- 0.239 -0.563 -----
RESID 90 (K): -0.401 -0.011 ----- 0.244 3.121 -----
RESID 91 (W): -0.201 0.520 ----- -3.634 4.019 -----
RESID 92 (E): -1.469 0.181 -0.238 -0.405 0.306 -----
RESID 93 (N): 3.514 -0.005 ----- -1.966 -0.901 -----
RESID 94 (A): 11.036 0.109 ----- -2.022 1.841 -----
RESID 95 (S): -0.631 -0.421 ----- 0.607 -0.383 -----
RESID 96 (P): ----- -0.149 ----- -0.109 0.328 -----
RESID 97 (K): 1.518 0.047 ----- -1.339 0.782 -----
RESID 98 (D): 1.229 -0.192 ----- -0.302 -0.542 -----
RESID 99 (G): -0.416 ----- ----- 0.730 ----- -----
RESID 100 (N): -0.980 -0.310 2.132 2.072 -3.134 -----
RESID 101 (S): 2.888 -0.318 1.283 0.049 -0.950 -----
RESID 102 (D): -0.190 -0.609 0.810 3.076 0.545 -----
RESID 103 (K): -3.582 1.118 ----- -0.941 6.931 -----
RESID 104 (R): 3.618 0.003 -0.683 1.046 2.739 -----
RESID 105 (L): 1.532 1.145 ----- -0.055 4.374 -----
RESID 106 (E): -5.768 0.648 ----- -0.614 5.256 -----
RESID 107 (K): 9.874 0.033 ----- -0.715 0.282 -----
RESID 108 (Y): 6.411 -0.059 ----- -0.130 1.457 -----
RESID 109 (N): -5.970 0.035 ----- 0.410 3.523 -----
DATA CS_STAT_INFO N RMS: 3.859 ppm Count: 102 Average Difference: -0.089 +/- 3.877 ppm
DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 102 Average Difference: 0.005 +/- 0.355 ppm
DATA CS_STAT_INFO C RMS: 1.308 ppm Count: 6 Average Difference: -0.267 +/- 1.402 ppm
DATA CS_STAT_INFO CA RMS: 1.136 ppm Count: 107 Average Difference: 0.117 +/- 1.135 ppm
DATA CS_STAT_INFO CB RMS: 1.897 ppm Count: 102 Average Difference: -0.554 +/- 1.824 ppm
DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
############################################################################
For conformer 18:
Atom Original Corrected SPARTA Difference
RESID 2 (D): HA 4.520 4.520 4.499 0.021
RESID 2 (D): CA 55.206 55.206 54.743 0.463
RESID 2 (D): CB 41.225 41.225 40.880 0.344
RESID 3 (E): N 119.869 119.869 118.410 1.459
RESID 3 (E): HA 4.199 4.199 4.059 0.140
RESID 3 (E): CA 57.029 57.029 56.938 0.091
RESID 3 (E): CB 29.820 29.820 29.834 -0.014
RESID 4 (D): N 119.650 119.650 121.246 -1.596
RESID 4 (D): HA 4.440 4.440 4.824 -0.384
RESID 4 (D): CA 55.118 55.118 54.247 0.871
RESID 4 (D): CB 41.245 41.245 41.387 -0.142
RESID 5 (D): N 119.339 119.339 118.574 0.765
RESID 5 (D): HA 4.630 4.630 4.709 -0.079
RESID 5 (D): CA 53.761 53.761 53.984 -0.223
RESID 5 (D): CB 40.866 40.866 41.439 -0.573
RESID 6 (K): N 121.265 121.265 119.573 1.692
RESID 6 (K): HA 4.217 4.217 4.531 -0.314
RESID 6 (K): CA 56.109 56.109 55.046 1.063
RESID 6 (K): CB 33.916 33.916 35.492 -1.576
RESID 7 (V): N 122.743 122.743 125.689 -2.946
RESID 7 (V): HA 4.051 4.051 4.101 -0.050
RESID 7 (V): CA 62.504 62.504 63.032 -0.528
RESID 7 (V): CB 33.738 33.738 32.170 1.568
RESID 8 (E): N 129.254 129.254 128.148 1.106
RESID 8 (E): HA 4.604 4.604 4.599 0.005
RESID 8 (E): CA 54.083 54.083 54.493 -0.410
RESID 8 (E): CB 30.047 30.047 32.344 -2.297
RESID 9 (I): N 123.662 123.662 124.196 -0.534
RESID 9 (I): HA 3.819 3.819 4.013 -0.194
RESID 9 (I): CA 63.426 63.426 65.591 -2.165
RESID 9 (I): CB 34.840 34.840 35.392 -0.552
RESID 10 (P): HA 4.338 4.338 4.367 -0.029
RESID 10 (P): CA 65.786 65.786 64.950 0.836
RESID 10 (P): CB 31.859 31.859 31.126 0.733
RESID 11 (Q): N 112.602 112.602 115.972 -3.370
RESID 11 (Q): HA 4.222 4.222 4.312 -0.090
RESID 11 (Q): C 176.461 176.461 178.489 -2.028
RESID 11 (Q): CA 55.805 55.805 57.757 -1.952
RESID 11 (Q): CB 27.861 27.861 28.015 -0.154
RESID 12 (L): N 119.555 119.555 122.026 -2.471
RESID 12 (L): HA 3.908 3.908 4.187 -0.279
RESID 12 (L): CA 58.115 58.115 57.774 0.341
RESID 12 (L): CB 43.303 43.303 41.793 1.510
RESID 13 (V): N 112.720 112.720 115.269 -2.549
RESID 13 (V): HA 3.752 3.752 3.990 -0.238
RESID 13 (V): CA 64.717 64.717 64.222 0.495
RESID 13 (V): CB 32.029 32.029 30.970 1.059
RESID 14 (G): N 116.042 116.042 107.327 8.715
RESID 14 (G): CA 43.751 43.751 44.596 -0.845
RESID 15 (K): N 120.788 120.788 119.175 1.613
RESID 15 (K): HA 5.185 5.185 4.501 0.684
RESID 15 (K): CA 55.797 55.797 56.788 -0.992
RESID 15 (K): CB 35.159 35.159 33.615 1.544
RESID 16 (W): N 123.983 123.983 121.816 2.167
RESID 16 (W): HA 4.915 4.915 4.961 -0.046
RESID 16 (W): CA 55.800 55.800 56.552 -0.752
RESID 16 (W): CB 34.179 34.179 32.432 1.747
RESID 17 (I): N 122.229 122.229 122.056 0.173
RESID 17 (I): HA 4.892 4.892 5.097 -0.205
RESID 17 (I): CA 58.782 58.782 59.870 -1.088
RESID 17 (I): CB 40.584 40.584 41.376 -0.792
RESID 18 (V): N 126.326 126.326 124.065 2.261
RESID 18 (V): HA 3.841 3.841 4.192 -0.351
RESID 18 (V): CA 64.643 64.643 61.790 2.853
RESID 18 (V): CB 31.568 31.568 31.806 -0.238
RESID 19 (K): N 129.061 129.061 118.819 10.242
RESID 19 (K): HA 4.456 4.456 4.259 0.197
RESID 19 (K): CA 54.524 54.524 56.618 -2.094
RESID 19 (K): CB 33.173 33.173 30.537 2.636
RESID 20 (E): N 118.305 118.305 119.773 -1.468
RESID 20 (E): HA 4.390 4.390 4.764 -0.374
RESID 20 (E): CA 54.118 54.118 53.131 0.987
RESID 20 (E): CB 33.513 33.513 32.164 1.349
RESID 21 (P): HA 4.607 4.607 4.345 0.262
RESID 21 (P): CA 62.630 62.630 63.140 -0.510
RESID 21 (P): CB 34.790 34.790 32.252 2.538
RESID 22 (V): N 119.998 119.998 119.405 0.593
RESID 22 (V): HA 4.017 4.017 3.961 0.056
RESID 22 (V): CA 62.374 62.374 62.996 -0.622
RESID 22 (V): CB 32.937 32.937 32.182 0.755
RESID 23 (L): N 128.343 128.343 123.253 5.090
RESID 23 (L): HA 4.447 4.447 4.842 -0.395
RESID 23 (L): CA 54.190 54.190 53.740 0.450
RESID 23 (L): CB 42.828 42.828 43.908 -1.080
RESID 24 (Q): N 117.971 117.971 118.364 -0.393
RESID 24 (Q): HA 4.260 4.260 4.425 -0.165
RESID 24 (Q): CA 55.598 55.598 55.547 0.051
RESID 24 (Q): CB 30.104 30.104 29.716 0.388
RESID 25 (D): N 117.501 117.501 117.936 -0.435
RESID 25 (D): HA 4.206 4.206 4.276 -0.070
RESID 25 (D): CA 55.769 55.769 55.510 0.259
RESID 25 (D): CB 39.962 39.962 39.978 -0.016
RESID 26 (D): N 112.782 112.782 112.927 -0.145
RESID 26 (D): HA 4.335 4.335 4.205 0.130
RESID 26 (D): CA 55.159 55.159 55.234 -0.075
RESID 26 (D): CB 39.737 39.737 39.499 0.238
RESID 27 (F): N 118.623 118.623 120.489 -1.866
RESID 27 (F): HA 4.427 4.427 4.253 0.174
RESID 27 (F): CA 58.011 58.011 60.116 -2.105
RESID 27 (F): CB 40.533 40.533 37.825 2.708
RESID 28 (V): N 119.117 119.117 119.113 0.004
RESID 28 (V): HA 4.500 4.500 4.674 -0.174
RESID 28 (V): CA 60.900 60.900 60.346 0.554
RESID 28 (V): CB 36.175 36.175 34.909 1.266
RESID 29 (T): N 124.304 124.304 115.216 9.088
RESID 29 (T): HA 5.212 5.212 5.111 0.101
RESID 29 (T): CA 62.051 62.051 61.976 0.075
RESID 29 (T): CB 70.541 70.541 71.870 -1.329
RESID 30 (C): N 123.969 123.969 124.091 -0.122
RESID 30 (C): HA 5.581 5.581 5.246 0.335
RESID 30 (C): CA 56.066 56.066 56.354 -0.288
RESID 30 (C): CB 31.010 31.010 26.945 4.065
RESID 31 (Y): N 125.131 125.131 126.875 -1.744
RESID 31 (Y): HA 5.165 5.165 4.648 0.517
RESID 31 (Y): CA 57.270 57.270 59.345 -2.075
RESID 31 (Y): CB 43.631 43.631 38.354 5.277
RESID 32 (T): N 118.682 118.682 119.953 -1.271
RESID 32 (T): HA 5.122 5.122 4.574 0.548
RESID 32 (T): CA 61.828 61.828 60.990 0.838
RESID 32 (T): CB 70.848 70.848 70.388 0.460
RESID 33 (F): N 123.161 123.161 125.880 -2.719
RESID 33 (F): HA 4.844 4.844 4.933 -0.089
RESID 33 (F): CA 57.983 57.983 57.251 0.732
RESID 33 (F): CB 40.905 40.905 40.569 0.336
RESID 34 (N): N 119.699 119.699 117.895 1.804
RESID 34 (N): HA 5.355 5.355 5.063 0.292
RESID 34 (N): CA 52.483 52.483 52.288 0.195
RESID 34 (N): CB 41.443 41.443 41.570 -0.127
RESID 35 (A): N 128.044 128.044 121.624 6.420
RESID 35 (A): HA 4.167 4.167 4.240 -0.073
RESID 35 (A): CA 54.814 54.814 54.711 0.103
RESID 35 (A): CB 18.405 18.405 19.180 -0.775
RESID 36 (D): N 116.944 116.944 111.687 5.257
RESID 36 (D): HA 4.437 4.437 4.644 -0.207
RESID 36 (D): CA 53.395 53.395 53.839 -0.444
RESID 36 (D): CB 39.512 39.512 41.154 -1.642
RESID 37 (K): N 108.202 108.202 121.400 -13.198
RESID 37 (K): HA 3.264 3.264 4.404 -1.140
RESID 37 (K): CA 59.074 59.074 57.445 1.629
RESID 37 (K): CB 27.597 27.597 33.889 -6.293
RESID 38 (T): N 107.877 107.877 107.764 0.113
RESID 38 (T): HA 5.403 5.403 4.982 0.421
RESID 38 (T): CA 61.011 61.011 59.977 1.034
RESID 38 (T): CB 72.829 72.829 71.257 1.572
RESID 39 (Y): N 117.837 117.837 117.193 0.644
RESID 39 (Y): HA 5.714 5.714 5.300 0.414
RESID 39 (Y): CA 55.742 55.742 55.991 -0.249
RESID 39 (Y): CB 43.579 43.579 41.312 2.267
RESID 40 (E): N 118.677 118.677 118.112 0.565
RESID 40 (E): HA 5.253 5.253 4.910 0.343
RESID 40 (E): CA 54.059 54.059 54.590 -0.531
RESID 40 (E): CB 34.955 34.955 34.500 0.455
RESID 41 (V): N 121.838 121.838 119.528 2.310
RESID 41 (V): HA 5.159 5.159 4.210 0.949
RESID 41 (V): CA 59.540 59.540 60.423 -0.883
RESID 41 (V): CB 35.324 35.324 35.656 -0.332
RESID 42 (Y): N 126.740 126.740 122.265 4.475
RESID 42 (Y): HA 4.815 4.815 4.870 -0.055
RESID 42 (Y): CA 56.841 56.841 58.138 -1.297
RESID 42 (Y): CB 42.293 42.293 41.261 1.032
RESID 43 (T): N 122.111 122.111 122.330 -0.219
RESID 43 (T): HA 5.126 5.126 5.155 -0.029
RESID 43 (T): CA 60.915 60.915 61.420 -0.505
RESID 43 (T): CB 70.667 70.667 70.422 0.245
RESID 44 (G): N 112.123 112.123 116.237 -4.114
RESID 44 (G): CA 45.038 45.038 45.215 -0.177
RESID 45 (S): N 118.181 118.181 119.039 -0.858
RESID 45 (S): HA 4.736 4.736 5.055 -0.319
RESID 45 (S): CA 55.721 55.721 55.062 0.659
RESID 45 (S): CB 64.234 64.234 63.952 0.282
RESID 46 (P): HA 4.278 4.278 4.368 -0.090
RESID 46 (P): CA 64.903 64.903 64.702 0.201
RESID 46 (P): CB 32.100 32.100 32.504 -0.404
RESID 47 (L): N 115.053 115.053 116.414 -1.361
RESID 47 (L): HA 4.276 4.276 4.391 -0.115
RESID 47 (L): CA 54.820 54.820 55.100 -0.280
RESID 47 (L): CB 42.497 42.497 42.927 -0.430
RESID 48 (S): N 114.930 114.930 111.826 3.104
RESID 48 (S): HA 4.418 4.418 4.717 -0.299
RESID 48 (S): CA 57.896 57.896 57.586 0.310
RESID 48 (S): CB 64.328 64.328 65.781 -1.453
RESID 49 (N): N 121.801 121.801 118.566 3.235
RESID 49 (N): HA 4.683 4.683 4.663 0.020
RESID 49 (N): CA 53.247 53.247 52.869 0.378
RESID 49 (N): CB 39.147 39.147 36.591 2.556
RESID 50 (G): N 108.685 108.685 109.823 -1.138
RESID 50 (G): CA 45.049 45.049 46.278 -1.229
RESID 51 (V): N 121.162 121.162 120.973 0.189
RESID 51 (V): HA 4.394 4.394 4.416 -0.022
RESID 51 (V): CA 59.658 59.658 59.542 0.116
RESID 51 (V): CB 33.484 33.484 33.200 0.284
RESID 52 (P): HA 4.661 4.661 4.715 -0.054
RESID 52 (P): CA 62.893 62.893 62.578 0.315
RESID 52 (P): CB 32.896 32.896 32.697 0.199
RESID 53 (F): N 123.537 123.537 121.724 1.813
RESID 53 (F): HA 4.578 4.578 4.611 -0.033
RESID 53 (F): CA 57.762 57.762 56.840 0.922
RESID 53 (F): CB 40.652 40.652 41.833 -1.181
RESID 54 (R): N 124.570 124.570 120.629 3.941
RESID 54 (R): HA 4.894 4.894 4.654 0.240
RESID 54 (R): CA 54.601 54.601 54.180 0.421
RESID 54 (R): CB 33.401 33.401 33.526 -0.124
RESID 55 (G): N 107.998 107.998 107.381 0.617
RESID 55 (G): CA 45.542 45.542 45.521 0.021
RESID 56 (T): N 114.021 114.021 115.705 -1.684
RESID 56 (T): HA 5.777 5.777 4.823 0.954
RESID 56 (T): CA 60.409 60.409 60.419 -0.009
RESID 56 (T): CB 72.641 72.641 71.839 0.802
RESID 57 (Y): N 115.684 115.684 119.154 -3.470
RESID 57 (Y): HA 6.256 6.256 5.800 0.456
RESID 57 (Y): CA 55.645 55.645 55.644 0.001
RESID 57 (Y): CB 43.352 43.352 41.819 1.533
RESID 58 (I): N 118.048 118.048 121.537 -3.489
RESID 58 (I): HA 4.355 4.355 4.505 -0.150
RESID 58 (I): CA 60.009 60.009 60.176 -0.167
RESID 58 (I): CB 42.925 42.925 42.458 0.467
RESID 59 (I): N 124.887 124.887 122.567 2.320
RESID 59 (I): HA 5.004 5.004 4.966 0.038
RESID 59 (I): CA 58.275 58.275 59.203 -0.928
RESID 59 (I): CB 40.709 40.709 41.493 -0.784
RESID 60 (S): N 122.768 122.768 116.875 5.893
RESID 60 (S): HA 4.835 4.835 4.485 0.350
RESID 60 (S): CA 55.735 55.735 58.178 -2.443
RESID 60 (S): CB 63.250 63.250 64.216 -0.966
RESID 61 (L): N 129.303 129.303 120.776 8.527
RESID 61 (L): HA 3.846 3.846 4.137 -0.291
RESID 61 (L): CA 58.659 58.659 56.590 2.069
RESID 61 (L): CB 41.962 41.962 41.760 0.202
RESID 62 (D): N 118.454 118.454 117.541 0.913
RESID 62 (D): HA 4.303 4.303 4.771 -0.468
RESID 62 (D): CA 57.114 57.114 54.429 2.685
RESID 62 (D): CB 40.178 40.178 42.556 -2.378
RESID 63 (E): N 115.083 115.083 117.778 -2.695
RESID 63 (E): HA 4.231 4.231 4.356 -0.125
RESID 63 (E): CA 55.915 55.915 56.300 -0.385
RESID 63 (E): CB 31.398 31.398 30.432 0.966
RESID 64 (K): N 117.578 117.578 120.051 -2.473
RESID 65 (L): N 119.527 119.527 114.348 5.179
RESID 65 (L): HA 5.150 5.150 4.252 0.898
RESID 65 (L): CA 53.355 53.355 53.641 -0.285
RESID 65 (L): CB 47.627 47.627 45.388 2.240
RESID 66 (I): N 123.527 123.527 119.597 3.930
RESID 66 (I): HA 5.003 5.003 5.027 -0.024
RESID 66 (I): CA 58.348 58.348 59.295 -0.947
RESID 66 (I): CB 42.093 42.093 40.999 1.094
RESID 67 (K): N 125.168 125.168 126.838 -1.670
RESID 67 (K): HA 4.407 4.407 5.136 -0.729
RESID 67 (K): CA 55.282 55.282 54.486 0.796
RESID 67 (K): CB 36.248 36.248 37.259 -1.011
RESID 68 (L): N 123.218 123.218 121.324 1.894
RESID 68 (L): HA 4.798 4.798 5.529 -0.731
RESID 68 (L): CA 54.830 54.830 54.162 0.668
RESID 68 (L): CB 40.826 40.826 46.208 -5.382
RESID 69 (Y): N 119.751 119.751 119.906 -0.155
RESID 69 (Y): HA 5.424 5.424 5.179 0.245
RESID 69 (Y): CA 57.166 57.166 54.774 2.392
RESID 69 (Y): CB 42.319 42.319 39.107 3.212
RESID 70 (D): N 120.335 120.335 119.213 1.122
RESID 70 (D): HA 5.042 5.042 4.534 0.508
RESID 70 (D): CA 52.428 52.428 53.059 -0.631
RESID 70 (D): CB 42.210 42.210 42.509 -0.299
RESID 71 (K): N 117.975 117.975 117.701 0.274
RESID 71 (K): HA 4.205 4.205 3.817 0.388
RESID 71 (K): CA 58.189 58.189 59.366 -1.177
RESID 71 (K): CB 32.224 32.224 32.520 -0.296
RESID 72 (E): N 119.779 119.779 113.144 6.635
RESID 72 (E): HA 4.276 4.276 4.518 -0.242
RESID 72 (E): CA 55.823 55.823 56.121 -0.298
RESID 72 (E): CB 29.639 29.639 30.988 -1.349
RESID 73 (E): N 112.572 112.572 121.957 -9.385
RESID 73 (E): HA 3.606 3.606 3.732 -0.126
RESID 73 (E): CA 58.091 58.091 55.922 2.169
RESID 73 (E): CB 26.900 26.900 28.115 -1.215
RESID 74 (H): N 118.561 118.561 114.506 4.055
RESID 74 (H): HA 4.872 4.872 3.655 1.217
RESID 74 (H): CA 54.491 54.491 56.471 -1.980
RESID 74 (H): CB 28.650 28.650 26.858 1.792
RESID 75 (C): N 126.459 126.459 112.419 14.040
RESID 75 (C): HA 4.050 4.050 4.055 -0.005
RESID 75 (C): CA 58.539 58.539 59.334 -0.795
RESID 75 (C): CB 26.305 26.305 26.758 -0.453
RESID 76 (T): N 123.868 123.868 116.431 7.437
RESID 76 (T): HA 4.115 4.115 4.166 -0.051
RESID 76 (T): CA 62.701 62.701 64.254 -1.553
RESID 76 (T): CB 68.451 68.451 69.886 -1.435
RESID 77 (E): N 120.185 120.185 119.911 0.274
RESID 77 (E): HA 4.175 4.175 4.626 -0.451
RESID 77 (E): CA 54.697 54.697 55.011 -0.314
RESID 77 (E): CB 34.100 34.100 33.450 0.650
RESID 78 (Q): N 118.401 118.401 117.215 1.186
RESID 78 (Q): HA 4.697 4.697 4.933 -0.236
RESID 78 (Q): CA 53.933 53.933 54.204 -0.271
RESID 78 (Q): CB 31.842 31.842 32.436 -0.594
RESID 79 (Y): N 116.069 116.069 116.932 -0.863
RESID 79 (Y): HA 4.850 4.850 4.935 -0.085
RESID 79 (Y): CA 55.999 55.999 56.273 -0.274
RESID 79 (Y): CB 41.813 41.813 41.444 0.369
RESID 80 (H): N 119.747 119.747 121.441 -1.694
RESID 80 (H): HA 5.173 5.173 4.597 0.576
RESID 80 (H): CA 55.121 55.121 56.139 -1.018
RESID 80 (H): CB 29.720 29.720 31.447 -1.727
RESID 81 (I): N 126.268 126.268 128.185 -1.917
RESID 81 (I): HA 4.220 4.220 3.691 0.529
RESID 81 (I): CA 61.739 61.739 62.123 -0.384
RESID 81 (I): CB 38.354 38.354 36.746 1.608
RESID 82 (L): N 127.552 127.552 128.139 -0.587
RESID 82 (L): HA 4.094 4.094 4.213 -0.119
RESID 82 (L): CA 55.392 55.392 56.817 -1.425
RESID 82 (L): CB 43.115 43.115 42.462 0.653
RESID 83 (K): N 115.809 115.809 115.394 0.415
RESID 83 (K): HA 4.200 4.200 4.537 -0.337
RESID 83 (K): CA 55.693 55.693 54.412 1.281
RESID 83 (K): CB 36.922 36.922 36.010 0.913
RESID 84 (L): N 129.953 129.953 122.420 7.533
RESID 84 (L): HA 4.834 4.834 4.605 0.229
RESID 84 (L): CA 53.614 53.614 53.431 0.183
RESID 84 (L): CB 43.767 43.767 44.352 -0.585
RESID 85 (T): N 119.648 119.648 112.247 7.401
RESID 85 (T): HA 4.897 4.897 4.709 0.188
RESID 85 (T): CA 58.717 58.717 60.202 -1.485
RESID 85 (T): CB 72.356 72.356 70.959 1.397
RESID 86 (S): N 108.790 108.790 116.021 -7.231
RESID 86 (S): HA 4.165 4.165 4.255 -0.090
RESID 86 (S): CA 60.370 60.370 61.692 -1.322
RESID 86 (S): CB 63.258 63.258 63.455 -0.196
RESID 87 (K): N 116.161 116.161 114.645 1.516
RESID 87 (K): HA 4.514 4.514 4.399 0.115
RESID 87 (K): CA 56.479 56.479 55.719 0.760
RESID 87 (K): CB 36.364 36.364 33.831 2.533
RESID 88 (E): N 119.485 119.485 121.345 -1.860
RESID 88 (E): HA 5.463 5.463 4.968 0.495
RESID 88 (E): CA 55.595 55.595 55.814 -0.219
RESID 88 (E): CB 35.601 35.601 32.881 2.720
RESID 89 (M): N 122.595 122.595 127.830 -5.235
RESID 89 (M): HA 4.940 4.940 4.837 0.103
RESID 89 (M): CA 53.785 53.785 54.167 -0.382
RESID 89 (M): CB 36.210 36.210 35.273 0.937
RESID 90 (K): N 124.449 124.449 128.154 -3.705
RESID 90 (K): HA 4.795 4.795 4.652 0.143
RESID 90 (K): CA 55.353 55.353 56.027 -0.674
RESID 90 (K): CB 36.763 36.763 33.057 3.706
RESID 91 (W): N 125.457 125.457 128.110 -2.653
RESID 91 (W): HA 5.514 5.514 5.091 0.423
RESID 91 (W): CA 52.510 52.510 55.819 -3.309
RESID 91 (W): CB 34.752 34.752 30.459 4.293
RESID 92 (E): N 123.111 123.111 125.401 -2.290
RESID 92 (E): HA 4.875 4.875 4.490 0.385
RESID 92 (E): C 176.109 176.109 176.810 -0.701
RESID 92 (E): CA 53.610 53.610 54.769 -1.159
RESID 92 (E): CB 33.384 33.384 32.478 0.905
RESID 93 (N): N 126.757 126.757 123.174 3.583
RESID 93 (N): HA 4.403 4.403 4.507 -0.104
RESID 93 (N): CA 54.992 54.992 56.726 -1.734
RESID 93 (N): CB 37.603 37.603 38.502 -0.899
RESID 94 (A): N 130.509 130.509 120.445 10.064
RESID 94 (A): HA 4.205 4.205 4.098 0.107
RESID 94 (A): CA 52.062 52.062 54.186 -2.124
RESID 94 (A): CB 19.010 19.010 17.391 1.619
RESID 95 (S): N 114.601 114.601 114.555 0.046
RESID 95 (S): HA 4.545 4.545 4.853 -0.308
RESID 95 (S): CA 54.544 54.544 55.998 -1.454
RESID 95 (S): CB 63.081 63.081 63.578 -0.497
RESID 96 (P): HA 4.304 4.304 4.274 0.030
RESID 96 (P): CA 64.589 64.589 64.354 0.235
RESID 96 (P): CB 32.258 32.258 32.019 0.239
RESID 97 (K): N 118.117 118.117 117.397 0.720
RESID 97 (K): HA 4.148 4.148 4.055 0.093
RESID 97 (K): CA 57.447 57.447 58.899 -1.452
RESID 97 (K): CB 31.991 31.991 31.328 0.663
RESID 98 (D): N 119.820 119.820 116.913 2.907
RESID 98 (D): HA 4.325 4.325 4.601 -0.276
RESID 98 (D): CA 54.598 54.598 54.353 0.245
RESID 98 (D): CB 40.782 40.782 41.390 -0.608
RESID 99 (G): N 107.593 107.593 109.221 -1.628
RESID 99 (G): CA 45.636 45.636 45.459 0.177
RESID 100 (N): N 119.859 119.859 118.526 1.333
RESID 100 (N): HA 4.720 4.720 4.542 0.178
RESID 100 (N): C 175.832 175.832 175.569 0.263
RESID 100 (N): CA 53.853 53.853 53.584 0.269
RESID 100 (N): CB 38.772 38.772 39.243 -0.471
RESID 101 (S): N 117.380 117.380 115.256 2.124
RESID 101 (S): HA 4.533 4.533 4.467 0.066
RESID 101 (S): C 175.075 175.075 173.973 1.102
RESID 101 (S): CA 57.658 57.658 59.096 -1.438
RESID 101 (S): CB 64.927 64.927 64.470 0.457
RESID 102 (D): N 123.193 123.193 116.502 6.691
RESID 102 (D): HA 4.606 4.606 5.286 -0.680
RESID 102 (D): C 177.297 177.297 175.417 1.880
RESID 102 (D): CA 55.558 55.558 52.939 2.619
RESID 102 (D): CB 40.668 40.668 41.344 -0.676
RESID 103 (K): N 117.188 117.188 119.592 -2.404
RESID 103 (K): HA 5.397 5.397 4.934 0.463
RESID 103 (K): CA 55.561 55.561 54.391 1.170
RESID 103 (K): CB 39.951 39.951 35.684 4.266
RESID 104 (R): N 122.088 122.088 121.286 0.802
RESID 104 (R): HA 4.808 4.808 5.047 -0.239
RESID 104 (R): C 174.517 174.517 175.382 -0.865
RESID 104 (R): CA 55.684 55.684 55.209 0.475
RESID 104 (R): CB 33.949 33.949 31.525 2.424
RESID 105 (L): N 126.226 126.226 126.812 -0.586
RESID 105 (L): HA 5.489 5.489 4.490 0.999
RESID 105 (L): CA 55.142 55.142 55.234 -0.092
RESID 105 (L): CB 45.852 45.852 42.887 2.965
RESID 106 (E): N 120.408 120.408 123.430 -3.022
RESID 106 (E): HA 5.345 5.345 4.971 0.374
RESID 106 (E): CA 54.248 54.248 54.836 -0.587
RESID 106 (E): CB 34.552 34.552 29.946 4.606
RESID 107 (K): N 127.864 127.864 117.807 10.057
RESID 107 (K): HA 3.474 3.474 3.203 0.271
RESID 107 (K): CA 56.904 56.904 57.357 -0.453
RESID 107 (K): CB 32.373 32.373 32.021 0.352
RESID 108 (Y): N 127.870 127.870 121.200 6.670
RESID 108 (Y): HA 4.441 4.441 4.639 -0.198
RESID 108 (Y): CA 57.519 57.519 56.352 1.167
RESID 108 (Y): CB 40.123 40.123 38.565 1.558
RESID 109 (N): N 123.534 123.534 129.168 -5.634
RESID 109 (N): HA 4.576 4.576 4.478 0.099
RESID 109 (N): CA 53.020 53.020 53.208 -0.188
RESID 109 (N): CB 40.596 40.596 37.329 3.267
N HA C CA CB H
RESID 3 (E): 1.459 0.140 ----- 0.091 -0.014 -----
RESID 4 (D): -1.596 -0.384 ----- 0.871 -0.142 -----
RESID 5 (D): 0.765 -0.079 ----- -0.223 -0.573 -----
RESID 6 (K): 1.692 -0.314 ----- 1.063 -1.576 -----
RESID 7 (V): -2.946 -0.050 ----- -0.528 1.568 -----
RESID 8 (E): 1.106 0.005 ----- -0.410 -2.297 -----
RESID 9 (I): -0.534 -0.194 ----- -2.165 -0.552 -----
RESID 10 (P): ----- -0.029 ----- 0.836 0.733 -----
RESID 11 (Q): -3.370 -0.090 -2.028 -1.952 -0.154 -----
RESID 12 (L): -2.471 -0.279 ----- 0.341 1.510 -----
RESID 13 (V): -2.549 -0.238 ----- 0.495 1.059 -----
RESID 14 (G): 8.715 ----- ----- -0.845 ----- -----
RESID 15 (K): 1.613 0.684 ----- -0.992 1.544 -----
RESID 16 (W): 2.167 -0.046 ----- -0.752 1.747 -----
RESID 17 (I): 0.173 -0.205 ----- -1.088 -0.792 -----
RESID 18 (V): 2.261 -0.351 ----- 2.853 -0.238 -----
RESID 19 (K): 10.242 0.197 ----- -2.094 2.636 -----
RESID 20 (E): -1.468 -0.374 ----- 0.987 1.349 -----
RESID 21 (P): ----- 0.262 ----- -0.510 2.538 -----
RESID 22 (V): 0.593 0.056 ----- -0.622 0.755 -----
RESID 23 (L): 5.090 -0.395 ----- 0.450 -1.080 -----
RESID 24 (Q): -0.393 -0.165 ----- 0.051 0.388 -----
RESID 25 (D): -0.435 -0.070 ----- 0.259 -0.016 -----
RESID 26 (D): -0.145 0.130 ----- -0.075 0.238 -----
RESID 27 (F): -1.866 0.174 ----- -2.105 2.708 -----
RESID 28 (V): 0.004 -0.174 ----- 0.554 1.266 -----
RESID 29 (T): 9.088 0.101 ----- 0.075 -1.329 -----
RESID 30 (C): -0.122 0.335 ----- -0.288 4.065 -----
RESID 31 (Y): -1.744 0.517 ----- -2.075 5.277 -----
RESID 32 (T): -1.271 0.548 ----- 0.838 0.460 -----
RESID 33 (F): -2.719 -0.089 ----- 0.732 0.336 -----
RESID 34 (N): 1.804 0.292 ----- 0.195 -0.127 -----
RESID 35 (A): 6.420 -0.073 ----- 0.103 -0.775 -----
RESID 36 (D): 5.257 -0.207 ----- -0.444 -1.642 -----
RESID 37 (K): -13.198 -1.140 ----- 1.629 -6.293 -----
RESID 38 (T): 0.113 0.421 ----- 1.034 1.572 -----
RESID 39 (Y): 0.644 0.414 ----- -0.249 2.267 -----
RESID 40 (E): 0.565 0.343 ----- -0.531 0.455 -----
RESID 41 (V): 2.310 0.949 ----- -0.883 -0.332 -----
RESID 42 (Y): 4.475 -0.055 ----- -1.297 1.032 -----
RESID 43 (T): -0.219 -0.029 ----- -0.505 0.245 -----
RESID 44 (G): -4.114 ----- ----- -0.177 ----- -----
RESID 45 (S): -0.858 -0.319 ----- 0.659 0.282 -----
RESID 46 (P): ----- -0.090 ----- 0.201 -0.404 -----
RESID 47 (L): -1.361 -0.115 ----- -0.280 -0.430 -----
RESID 48 (S): 3.104 -0.299 ----- 0.310 -1.453 -----
RESID 49 (N): 3.235 0.020 ----- 0.378 2.556 -----
RESID 50 (G): -1.138 ----- ----- -1.229 ----- -----
RESID 51 (V): 0.189 -0.022 ----- 0.116 0.284 -----
RESID 52 (P): ----- -0.054 ----- 0.315 0.199 -----
RESID 53 (F): 1.813 -0.033 ----- 0.922 -1.181 -----
RESID 54 (R): 3.941 0.240 ----- 0.421 -0.124 -----
RESID 55 (G): 0.617 ----- ----- 0.021 ----- -----
RESID 56 (T): -1.684 0.954 ----- -0.009 0.802 -----
RESID 57 (Y): -3.470 0.456 ----- 0.001 1.533 -----
RESID 58 (I): -3.489 -0.150 ----- -0.167 0.467 -----
RESID 59 (I): 2.320 0.038 ----- -0.928 -0.784 -----
RESID 60 (S): 5.893 0.350 ----- -2.443 -0.966 -----
RESID 61 (L): 8.527 -0.291 ----- 2.069 0.202 -----
RESID 62 (D): 0.913 -0.468 ----- 2.685 -2.378 -----
RESID 63 (E): -2.695 -0.125 ----- -0.385 0.966 -----
RESID 64 (K): -2.473 ----- ----- ----- ----- -----
RESID 65 (L): 5.179 0.898 ----- -0.285 2.240 -----
RESID 66 (I): 3.930 -0.024 ----- -0.947 1.094 -----
RESID 67 (K): -1.670 -0.729 ----- 0.796 -1.011 -----
RESID 68 (L): 1.894 -0.731 ----- 0.668 -5.382 -----
RESID 69 (Y): -0.155 0.245 ----- 2.392 3.212 -----
RESID 70 (D): 1.122 0.508 ----- -0.631 -0.299 -----
RESID 71 (K): 0.274 0.388 ----- -1.177 -0.296 -----
RESID 72 (E): 6.635 -0.242 ----- -0.298 -1.349 -----
RESID 73 (E): -9.385 -0.126 ----- 2.169 -1.215 -----
RESID 74 (H): 4.055 1.217 ----- -1.980 1.792 -----
RESID 75 (C): 14.040 -0.005 ----- -0.795 -0.453 -----
RESID 76 (T): 7.437 -0.051 ----- -1.553 -1.435 -----
RESID 77 (E): 0.274 -0.451 ----- -0.314 0.650 -----
RESID 78 (Q): 1.186 -0.236 ----- -0.271 -0.594 -----
RESID 79 (Y): -0.863 -0.085 ----- -0.274 0.369 -----
RESID 80 (H): -1.694 0.576 ----- -1.018 -1.727 -----
RESID 81 (I): -1.917 0.529 ----- -0.384 1.608 -----
RESID 82 (L): -0.587 -0.119 ----- -1.425 0.653 -----
RESID 83 (K): 0.415 -0.337 ----- 1.281 0.913 -----
RESID 84 (L): 7.533 0.229 ----- 0.183 -0.585 -----
RESID 85 (T): 7.401 0.188 ----- -1.485 1.397 -----
RESID 86 (S): -7.231 -0.090 ----- -1.322 -0.196 -----
RESID 87 (K): 1.516 0.115 ----- 0.760 2.533 -----
RESID 88 (E): -1.860 0.495 ----- -0.219 2.720 -----
RESID 89 (M): -5.235 0.103 ----- -0.382 0.937 -----
RESID 90 (K): -3.705 0.143 ----- -0.674 3.706 -----
RESID 91 (W): -2.653 0.423 ----- -3.309 4.293 -----
RESID 92 (E): -2.290 0.385 -0.701 -1.159 0.905 -----
RESID 93 (N): 3.583 -0.104 ----- -1.734 -0.899 -----
RESID 94 (A): 10.064 0.107 ----- -2.124 1.619 -----
RESID 95 (S): 0.046 -0.308 ----- -1.454 -0.497 -----
RESID 96 (P): ----- 0.030 ----- 0.235 0.239 -----
RESID 97 (K): 0.720 0.093 ----- -1.452 0.663 -----
RESID 98 (D): 2.907 -0.276 ----- 0.245 -0.608 -----
RESID 99 (G): -1.628 ----- ----- 0.177 ----- -----
RESID 100 (N): 1.333 0.178 0.263 0.269 -0.471 -----
RESID 101 (S): 2.124 0.066 1.102 -1.438 0.457 -----
RESID 102 (D): 6.691 -0.680 1.880 2.619 -0.676 -----
RESID 103 (K): -2.404 0.463 ----- 1.170 4.266 -----
RESID 104 (R): 0.802 -0.239 -0.865 0.475 2.424 -----
RESID 105 (L): -0.586 0.999 ----- -0.092 2.965 -----
RESID 106 (E): -3.022 0.374 ----- -0.587 4.606 -----
RESID 107 (K): 10.057 0.271 ----- -0.453 0.352 -----
RESID 108 (Y): 6.670 -0.198 ----- 1.167 1.558 -----
RESID 109 (N): -5.634 0.099 ----- -0.188 3.267 -----
DATA CS_STAT_INFO N RMS: 4.319 ppm Count: 102 Average Difference: -0.923 +/- 4.240 ppm
DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 102 Average Difference: -0.046 +/- 0.380 ppm
DATA CS_STAT_INFO C RMS: 1.302 ppm Count: 6 Average Difference: 0.058 +/- 1.425 ppm
DATA CS_STAT_INFO CA RMS: 1.135 ppm Count: 107 Average Difference: 0.178 +/- 1.126 ppm
DATA CS_STAT_INFO CB RMS: 1.862 ppm Count: 102 Average Difference: -0.505 +/- 1.801 ppm
DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
############################################################################
For conformer 19:
Atom Original Corrected SPARTA Difference
RESID 2 (D): HA 4.520 4.520 4.860 -0.340
RESID 2 (D): CA 55.206 55.206 54.051 1.155
RESID 2 (D): CB 41.225 41.225 40.484 0.741
RESID 3 (E): N 119.869 119.869 121.251 -1.382
RESID 3 (E): HA 4.199 4.199 4.539 -0.340
RESID 3 (E): CA 57.029 57.029 56.680 0.349
RESID 3 (E): CB 29.820 29.820 30.003 -0.183
RESID 4 (D): N 119.650 119.650 124.599 -4.949
RESID 4 (D): HA 4.440 4.440 4.636 -0.196
RESID 4 (D): CA 55.118 55.118 54.007 1.111
RESID 4 (D): CB 41.245 41.245 40.916 0.329
RESID 5 (D): N 119.339 119.339 119.920 -0.581
RESID 5 (D): HA 4.630 4.630 4.356 0.274
RESID 5 (D): CA 53.761 53.761 55.410 -1.649
RESID 5 (D): CB 40.866 40.866 39.715 1.151
RESID 6 (K): N 121.265 121.265 118.293 2.972
RESID 6 (K): HA 4.217 4.217 4.603 -0.386
RESID 6 (K): CA 56.109 56.109 54.841 1.268
RESID 6 (K): CB 33.916 33.916 35.477 -1.561
RESID 7 (V): N 122.743 122.743 123.439 -0.696
RESID 7 (V): HA 4.051 4.051 4.188 -0.137
RESID 7 (V): CA 62.504 62.504 62.470 0.034
RESID 7 (V): CB 33.738 33.738 32.407 1.331
RESID 8 (E): N 129.254 129.254 126.403 2.851
RESID 8 (E): HA 4.604 4.604 4.553 0.051
RESID 8 (E): CA 54.083 54.083 55.476 -1.393
RESID 8 (E): CB 30.047 30.047 31.859 -1.812
RESID 9 (I): N 123.662 123.662 122.452 1.210
RESID 9 (I): HA 3.819 3.819 4.246 -0.427
RESID 9 (I): CA 63.426 63.426 64.482 -1.056
RESID 9 (I): CB 34.840 34.840 37.150 -2.310
RESID 10 (P): HA 4.338 4.338 4.358 -0.020
RESID 10 (P): CA 65.786 65.786 64.501 1.285
RESID 10 (P): CB 31.859 31.859 31.561 0.298
RESID 11 (Q): N 112.602 112.602 116.476 -3.874
RESID 11 (Q): HA 4.222 4.222 4.243 -0.021
RESID 11 (Q): C 176.461 176.461 177.012 -0.551
RESID 11 (Q): CA 55.805 55.805 57.176 -1.371
RESID 11 (Q): CB 27.861 27.861 28.514 -0.653
RESID 12 (L): N 119.555 119.555 120.123 -0.568
RESID 12 (L): HA 3.908 3.908 4.299 -0.391
RESID 12 (L): CA 58.115 58.115 57.365 0.750
RESID 12 (L): CB 43.303 43.303 42.224 1.079
RESID 13 (V): N 112.720 112.720 115.885 -3.165
RESID 13 (V): HA 3.752 3.752 3.956 -0.204
RESID 13 (V): CA 64.717 64.717 64.401 0.316
RESID 13 (V): CB 32.029 32.029 30.654 1.375
RESID 14 (G): N 116.042 116.042 107.116 8.926
RESID 14 (G): CA 43.751 43.751 44.934 -1.183
RESID 15 (K): N 120.788 120.788 117.981 2.807
RESID 15 (K): HA 5.185 5.185 4.280 0.905
RESID 15 (K): CA 55.797 55.797 56.172 -0.375
RESID 15 (K): CB 35.159 35.159 33.397 1.762
RESID 16 (W): N 123.983 123.983 119.377 4.606
RESID 16 (W): HA 4.915 4.915 4.986 -0.071
RESID 16 (W): CA 55.800 55.800 56.538 -0.738
RESID 16 (W): CB 34.179 34.179 33.403 0.776
RESID 17 (I): N 122.229 122.229 122.254 -0.025
RESID 17 (I): HA 4.892 4.892 5.030 -0.138
RESID 17 (I): CA 58.782 58.782 59.355 -0.573
RESID 17 (I): CB 40.584 40.584 41.691 -1.107
RESID 18 (V): N 126.326 126.326 127.133 -0.807
RESID 18 (V): HA 3.841 3.841 3.932 -0.091
RESID 18 (V): CA 64.643 64.643 61.831 2.812
RESID 18 (V): CB 31.568 31.568 30.999 0.569
RESID 19 (K): N 129.061 129.061 121.053 8.008
RESID 19 (K): HA 4.456 4.456 4.155 0.301
RESID 19 (K): CA 54.524 54.524 56.720 -2.196
RESID 19 (K): CB 33.173 33.173 31.378 1.795
RESID 20 (E): N 118.305 118.305 118.861 -0.556
RESID 20 (E): HA 4.390 4.390 4.590 -0.200
RESID 20 (E): CA 54.118 54.118 53.530 0.588
RESID 20 (E): CB 33.513 33.513 31.684 1.829
RESID 21 (P): HA 4.607 4.607 4.280 0.327
RESID 21 (P): CA 62.630 62.630 63.326 -0.696
RESID 21 (P): CB 34.790 34.790 32.392 2.398
RESID 22 (V): N 119.998 119.998 121.626 -1.628
RESID 22 (V): HA 4.017 4.017 4.019 -0.002
RESID 22 (V): CA 62.374 62.374 61.835 0.539
RESID 22 (V): CB 32.937 32.937 33.035 -0.098
RESID 23 (L): N 128.343 128.343 126.471 1.872
RESID 23 (L): HA 4.447 4.447 4.391 0.056
RESID 23 (L): CA 54.190 54.190 54.867 -0.677
RESID 23 (L): CB 42.828 42.828 42.066 0.761
RESID 24 (Q): N 117.971 117.971 118.029 -0.058
RESID 24 (Q): HA 4.260 4.260 4.193 0.067
RESID 24 (Q): CA 55.598 55.598 56.234 -0.636
RESID 24 (Q): CB 30.104 30.104 29.255 0.849
RESID 25 (D): N 117.501 117.501 120.673 -3.172
RESID 25 (D): HA 4.206 4.206 4.308 -0.102
RESID 25 (D): CA 55.769 55.769 56.812 -1.043
RESID 25 (D): CB 39.962 39.962 40.358 -0.396
RESID 26 (D): N 112.782 112.782 115.896 -3.114
RESID 26 (D): HA 4.335 4.335 4.609 -0.274
RESID 26 (D): CA 55.159 55.159 54.047 1.112
RESID 26 (D): CB 39.737 39.737 41.427 -1.690
RESID 27 (F): N 118.623 118.623 123.368 -4.745
RESID 27 (F): HA 4.427 4.427 4.448 -0.021
RESID 27 (F): CA 58.011 58.011 59.646 -1.635
RESID 27 (F): CB 40.533 40.533 38.434 2.099
RESID 28 (V): N 119.117 119.117 125.612 -6.495
RESID 28 (V): HA 4.500 4.500 4.553 -0.053
RESID 28 (V): CA 60.900 60.900 60.311 0.589
RESID 28 (V): CB 36.175 36.175 34.825 1.351
RESID 29 (T): N 124.304 124.304 120.587 3.717
RESID 29 (T): HA 5.212 5.212 5.426 -0.214
RESID 29 (T): CA 62.051 62.051 61.129 0.922
RESID 29 (T): CB 70.541 70.541 71.974 -1.433
RESID 30 (C): N 123.969 123.969 122.690 1.279
RESID 30 (C): HA 5.581 5.581 5.668 -0.087
RESID 30 (C): CA 56.066 56.066 56.856 -0.790
RESID 30 (C): CB 31.010 31.010 29.131 1.879
RESID 31 (Y): N 125.131 125.131 126.659 -1.528
RESID 31 (Y): HA 5.165 5.165 4.916 0.249
RESID 31 (Y): CA 57.270 57.270 56.308 0.962
RESID 31 (Y): CB 43.631 43.631 39.210 4.421
RESID 32 (T): N 118.682 118.682 120.137 -1.455
RESID 32 (T): HA 5.122 5.122 4.827 0.295
RESID 32 (T): CA 61.828 61.828 61.409 0.419
RESID 32 (T): CB 70.848 70.848 70.134 0.714
RESID 33 (F): N 123.161 123.161 124.884 -1.723
RESID 33 (F): HA 4.844 4.844 4.718 0.126
RESID 33 (F): CA 57.983 57.983 56.669 1.314
RESID 33 (F): CB 40.905 40.905 40.839 0.066
RESID 34 (N): N 119.699 119.699 117.474 2.225
RESID 34 (N): HA 5.355 5.355 4.976 0.379
RESID 34 (N): CA 52.483 52.483 51.892 0.591
RESID 34 (N): CB 41.443 41.443 41.623 -0.180
RESID 35 (A): N 128.044 128.044 120.854 7.190
RESID 35 (A): HA 4.167 4.167 4.383 -0.216
RESID 35 (A): CA 54.814 54.814 54.398 0.416
RESID 35 (A): CB 18.405 18.405 19.197 -0.792
RESID 36 (D): N 116.944 116.944 113.727 3.217
RESID 36 (D): HA 4.437 4.437 4.834 -0.397
RESID 36 (D): CA 53.395 53.395 55.052 -1.657
RESID 36 (D): CB 39.512 39.512 41.620 -2.108
RESID 37 (K): N 108.202 108.202 119.383 -11.181
RESID 37 (K): HA 3.264 3.264 4.413 -1.149
RESID 37 (K): CA 59.074 59.074 57.842 1.232
RESID 37 (K): CB 27.597 27.597 33.275 -5.678
RESID 38 (T): N 107.877 107.877 110.097 -2.220
RESID 38 (T): HA 5.403 5.403 4.914 0.489
RESID 38 (T): CA 61.011 61.011 60.828 0.183
RESID 38 (T): CB 72.829 72.829 71.396 1.433
RESID 39 (Y): N 117.837 117.837 120.208 -2.371
RESID 39 (Y): HA 5.714 5.714 4.553 1.161
RESID 39 (Y): CA 55.742 55.742 56.084 -0.342
RESID 39 (Y): CB 43.579 43.579 39.435 4.144
RESID 40 (E): N 118.677 118.677 119.188 -0.511
RESID 40 (E): HA 5.253 5.253 5.019 0.234
RESID 40 (E): CA 54.059 54.059 55.815 -1.756
RESID 40 (E): CB 34.955 34.955 32.722 2.233
RESID 41 (V): N 121.838 121.838 119.123 2.715
RESID 41 (V): HA 5.159 5.159 5.414 -0.255
RESID 41 (V): CA 59.540 59.540 59.060 0.480
RESID 41 (V): CB 35.324 35.324 35.716 -0.392
RESID 42 (Y): N 126.740 126.740 122.492 4.248
RESID 42 (Y): HA 4.815 4.815 4.910 -0.095
RESID 42 (Y): CA 56.841 56.841 58.323 -1.482
RESID 42 (Y): CB 42.293 42.293 40.517 1.776
RESID 43 (T): N 122.111 122.111 122.277 -0.166
RESID 43 (T): HA 5.126 5.126 5.120 0.006
RESID 43 (T): CA 60.915 60.915 62.126 -1.211
RESID 43 (T): CB 70.667 70.667 69.682 0.985
RESID 44 (G): N 112.123 112.123 116.278 -4.155
RESID 44 (G): CA 45.038 45.038 45.543 -0.505
RESID 45 (S): N 118.181 118.181 120.935 -2.754
RESID 45 (S): HA 4.736 4.736 5.174 -0.438
RESID 45 (S): CA 55.721 55.721 55.270 0.451
RESID 45 (S): CB 64.234 64.234 64.416 -0.182
RESID 46 (P): HA 4.278 4.278 4.385 -0.107
RESID 46 (P): CA 64.903 64.903 64.862 0.040
RESID 46 (P): CB 32.100 32.100 32.117 -0.017
RESID 47 (L): N 115.053 115.053 116.826 -1.773
RESID 47 (L): HA 4.276 4.276 4.553 -0.277
RESID 47 (L): CA 54.820 54.820 55.479 -0.659
RESID 47 (L): CB 42.497 42.497 43.050 -0.553
RESID 48 (S): N 114.930 114.930 111.639 3.291
RESID 48 (S): HA 4.418 4.418 4.439 -0.021
RESID 48 (S): CA 57.896 57.896 57.482 0.414
RESID 48 (S): CB 64.328 64.328 64.066 0.262
RESID 49 (N): N 121.801 121.801 118.307 3.494
RESID 49 (N): HA 4.683 4.683 3.389 1.294
RESID 49 (N): CA 53.247 53.247 52.568 0.680
RESID 49 (N): CB 39.147 39.147 38.878 0.269
RESID 50 (G): N 108.685 108.685 109.581 -0.896
RESID 50 (G): CA 45.049 45.049 45.517 -0.468
RESID 51 (V): N 121.162 121.162 120.830 0.332
RESID 51 (V): HA 4.394 4.394 4.523 -0.129
RESID 51 (V): CA 59.658 59.658 59.034 0.624
RESID 51 (V): CB 33.484 33.484 32.972 0.512
RESID 52 (P): HA 4.661 4.661 4.788 -0.127
RESID 52 (P): CA 62.893 62.893 62.225 0.668
RESID 52 (P): CB 32.896 32.896 32.968 -0.072
RESID 53 (F): N 123.537 123.537 122.577 0.960
RESID 53 (F): HA 4.578 4.578 4.277 0.301
RESID 53 (F): CA 57.762 57.762 57.819 -0.057
RESID 53 (F): CB 40.652 40.652 39.797 0.855
RESID 54 (R): N 124.570 124.570 128.617 -4.047
RESID 54 (R): HA 4.894 4.894 4.724 0.170
RESID 54 (R): CA 54.601 54.601 54.145 0.457
RESID 54 (R): CB 33.401 33.401 31.521 1.880
RESID 55 (G): N 107.998 107.998 109.740 -1.742
RESID 55 (G): CA 45.542 45.542 43.405 2.137
RESID 56 (T): N 114.021 114.021 114.742 -0.721
RESID 56 (T): HA 5.777 5.777 5.015 0.762
RESID 56 (T): CA 60.409 60.409 61.168 -0.759
RESID 56 (T): CB 72.641 72.641 71.592 1.049
RESID 57 (Y): N 115.684 115.684 123.121 -7.437
RESID 57 (Y): HA 6.256 6.256 6.058 0.198
RESID 57 (Y): CA 55.645 55.645 54.986 0.659
RESID 57 (Y): CB 43.352 43.352 41.570 1.782
RESID 58 (I): N 118.048 118.048 119.622 -1.574
RESID 58 (I): HA 4.355 4.355 4.073 0.282
RESID 58 (I): CA 60.009 60.009 60.317 -0.308
RESID 58 (I): CB 42.925 42.925 42.116 0.809
RESID 59 (I): N 124.887 124.887 122.841 2.046
RESID 59 (I): HA 5.004 5.004 4.474 0.530
RESID 59 (I): CA 58.275 58.275 59.594 -1.319
RESID 59 (I): CB 40.709 40.709 37.093 3.616
RESID 60 (S): N 122.768 122.768 120.867 1.901
RESID 60 (S): HA 4.835 4.835 4.508 0.327
RESID 60 (S): CA 55.735 55.735 57.780 -2.045
RESID 60 (S): CB 63.250 63.250 64.256 -1.006
RESID 61 (L): N 129.303 129.303 123.430 5.873
RESID 61 (L): HA 3.846 3.846 4.170 -0.324
RESID 61 (L): CA 58.659 58.659 56.670 1.989
RESID 61 (L): CB 41.962 41.962 42.184 -0.222
RESID 62 (D): N 118.454 118.454 118.203 0.251
RESID 62 (D): HA 4.303 4.303 4.391 -0.088
RESID 62 (D): CA 57.114 57.114 56.766 0.348
RESID 62 (D): CB 40.178 40.178 40.898 -0.720
RESID 63 (E): N 115.083 115.083 115.562 -0.479
RESID 63 (E): HA 4.231 4.231 4.338 -0.107
RESID 63 (E): CA 55.915 55.915 55.524 0.391
RESID 63 (E): CB 31.398 31.398 29.772 1.626
RESID 64 (K): N 117.578 117.578 116.721 0.857
RESID 65 (L): N 119.527 119.527 120.684 -1.157
RESID 65 (L): HA 5.150 5.150 4.328 0.822
RESID 65 (L): CA 53.355 53.355 53.709 -0.354
RESID 65 (L): CB 47.627 47.627 43.440 4.188
RESID 66 (I): N 123.527 123.527 127.637 -4.110
RESID 66 (I): HA 5.003 5.003 5.014 -0.011
RESID 66 (I): CA 58.348 58.348 59.251 -0.903
RESID 66 (I): CB 42.093 42.093 40.754 1.339
RESID 67 (K): N 125.168 125.168 128.103 -2.935
RESID 67 (K): HA 4.407 4.407 4.686 -0.279
RESID 67 (K): CA 55.282 55.282 54.461 0.821
RESID 67 (K): CB 36.248 36.248 35.546 0.702
RESID 68 (L): N 123.218 123.218 123.737 -0.519
RESID 68 (L): HA 4.798 4.798 5.093 -0.295
RESID 68 (L): CA 54.830 54.830 53.233 1.597
RESID 68 (L): CB 40.826 40.826 41.077 -0.251
RESID 69 (Y): N 119.751 119.751 123.089 -3.338
RESID 69 (Y): HA 5.424 5.424 4.591 0.833
RESID 69 (Y): CA 57.166 57.166 58.126 -0.960
RESID 69 (Y): CB 42.319 42.319 40.941 1.378
RESID 70 (D): N 120.335 120.335 118.306 2.029
RESID 70 (D): HA 5.042 5.042 4.647 0.395
RESID 70 (D): CA 52.428 52.428 52.657 -0.229
RESID 70 (D): CB 42.210 42.210 43.417 -1.207
RESID 71 (K): N 117.975 117.975 117.788 0.187
RESID 71 (K): HA 4.205 4.205 4.097 0.108
RESID 71 (K): CA 58.189 58.189 58.770 -0.582
RESID 71 (K): CB 32.224 32.224 31.866 0.357
RESID 72 (E): N 119.779 119.779 118.314 1.465
RESID 72 (E): HA 4.276 4.276 4.473 -0.197
RESID 72 (E): CA 55.823 55.823 55.983 -0.160
RESID 72 (E): CB 29.639 29.639 30.139 -0.500
RESID 73 (E): N 112.572 112.572 116.439 -3.867
RESID 73 (E): HA 3.606 3.606 4.205 -0.599
RESID 73 (E): CA 58.091 58.091 57.762 0.329
RESID 73 (E): CB 26.900 26.900 26.980 -0.080
RESID 74 (H): N 118.561 118.561 114.112 4.449
RESID 74 (H): HA 4.872 4.872 4.751 0.121
RESID 74 (H): CA 54.491 54.491 54.714 -0.223
RESID 74 (H): CB 28.650 28.650 30.023 -1.373
RESID 75 (C): N 126.459 126.459 116.585 9.874
RESID 75 (C): HA 4.050 4.050 3.930 0.120
RESID 75 (C): CA 58.539 58.539 58.320 0.219
RESID 75 (C): CB 26.305 26.305 24.545 1.760
RESID 76 (T): N 123.868 123.868 116.858 7.010
RESID 76 (T): HA 4.115 4.115 4.108 0.007
RESID 76 (T): CA 62.701 62.701 65.161 -2.460
RESID 76 (T): CB 68.451 68.451 69.720 -1.269
RESID 77 (E): N 120.185 120.185 117.487 2.698
RESID 77 (E): HA 4.175 4.175 4.483 -0.308
RESID 77 (E): CA 54.697 54.697 54.956 -0.259
RESID 77 (E): CB 34.100 34.100 32.796 1.304
RESID 78 (Q): N 118.401 118.401 119.557 -1.156
RESID 78 (Q): HA 4.697 4.697 4.841 -0.144
RESID 78 (Q): CA 53.933 53.933 53.726 0.207
RESID 78 (Q): CB 31.842 31.842 31.646 0.196
RESID 79 (Y): N 116.069 116.069 116.406 -0.337
RESID 79 (Y): HA 4.850 4.850 4.980 -0.130
RESID 79 (Y): CA 55.999 55.999 56.351 -0.352
RESID 79 (Y): CB 41.813 41.813 42.143 -0.330
RESID 80 (H): N 119.747 119.747 120.732 -0.985
RESID 80 (H): HA 5.173 5.173 4.547 0.626
RESID 80 (H): CA 55.121 55.121 55.452 -0.331
RESID 80 (H): CB 29.720 29.720 31.409 -1.689
RESID 81 (I): N 126.268 126.268 127.024 -0.756
RESID 81 (I): HA 4.220 4.220 3.740 0.480
RESID 81 (I): CA 61.739 61.739 61.456 0.283
RESID 81 (I): CB 38.354 38.354 35.668 2.686
RESID 82 (L): N 127.552 127.552 125.387 2.165
RESID 82 (L): HA 4.094 4.094 4.140 -0.046
RESID 82 (L): CA 55.392 55.392 56.773 -1.381
RESID 82 (L): CB 43.115 43.115 42.373 0.742
RESID 83 (K): N 115.809 115.809 117.912 -2.103
RESID 83 (K): HA 4.200 4.200 4.406 -0.206
RESID 83 (K): CA 55.693 55.693 55.149 0.544
RESID 83 (K): CB 36.922 36.922 33.053 3.869
RESID 84 (L): N 129.953 129.953 128.392 1.561
RESID 84 (L): HA 4.834 4.834 4.771 0.063
RESID 84 (L): CA 53.614 53.614 54.419 -0.805
RESID 84 (L): CB 43.767 43.767 44.108 -0.341
RESID 85 (T): N 119.648 119.648 115.973 3.675
RESID 85 (T): HA 4.897 4.897 4.930 -0.033
RESID 85 (T): CA 58.717 58.717 59.797 -1.079
RESID 85 (T): CB 72.356 72.356 70.959 1.397
RESID 86 (S): N 108.790 108.790 114.792 -6.002
RESID 86 (S): HA 4.165 4.165 4.305 -0.140
RESID 86 (S): CA 60.370 60.370 60.450 -0.080
RESID 86 (S): CB 63.258 63.258 62.789 0.469
RESID 87 (K): N 116.161 116.161 115.572 0.589
RESID 87 (K): HA 4.514 4.514 4.420 0.094
RESID 87 (K): CA 56.479 56.479 56.476 0.003
RESID 87 (K): CB 36.364 36.364 34.669 1.695
RESID 88 (E): N 119.485 119.485 120.820 -1.335
RESID 88 (E): HA 5.463 5.463 4.815 0.648
RESID 88 (E): CA 55.595 55.595 55.756 -0.161
RESID 88 (E): CB 35.601 35.601 33.741 1.860
RESID 89 (M): N 122.595 122.595 124.696 -2.101
RESID 89 (M): HA 4.940 4.940 4.872 0.068
RESID 89 (M): CA 53.785 53.785 54.258 -0.473
RESID 89 (M): CB 36.210 36.210 36.565 -0.355
RESID 90 (K): N 124.449 124.449 122.659 1.790
RESID 90 (K): HA 4.795 4.795 4.737 0.058
RESID 90 (K): CA 55.353 55.353 53.842 1.511
RESID 90 (K): CB 36.763 36.763 30.896 5.867
RESID 91 (W): N 125.457 125.457 123.969 1.488
RESID 91 (W): HA 5.514 5.514 4.677 0.837
RESID 91 (W): CA 52.510 52.510 57.157 -4.647
RESID 91 (W): CB 34.752 34.752 28.817 5.935
RESID 92 (E): N 123.111 123.111 126.507 -3.396
RESID 92 (E): HA 4.875 4.875 4.377 0.498
RESID 92 (E): C 176.109 176.109 177.201 -1.092
RESID 92 (E): CA 53.610 53.610 55.742 -2.132
RESID 92 (E): CB 33.384 33.384 32.374 1.010
RESID 93 (N): N 126.757 126.757 125.638 1.119
RESID 93 (N): HA 4.403 4.403 4.637 -0.234
RESID 93 (N): CA 54.992 54.992 56.476 -1.484
RESID 93 (N): CB 37.603 37.603 38.566 -0.963
RESID 94 (A): N 130.509 130.509 120.590 9.919
RESID 94 (A): HA 4.205 4.205 4.162 0.043
RESID 94 (A): CA 52.062 52.062 54.256 -2.194
RESID 94 (A): CB 19.010 19.010 17.397 1.613
RESID 95 (S): N 114.601 114.601 113.372 1.229
RESID 95 (S): HA 4.545 4.545 4.833 -0.288
RESID 95 (S): CA 54.544 54.544 55.592 -1.048
RESID 95 (S): CB 63.081 63.081 64.268 -1.187
RESID 96 (P): HA 4.304 4.304 4.284 0.020
RESID 96 (P): CA 64.589 64.589 64.183 0.406
RESID 96 (P): CB 32.258 32.258 32.123 0.135
RESID 97 (K): N 118.117 118.117 118.411 -0.294
RESID 97 (K): HA 4.148 4.148 4.063 0.085
RESID 97 (K): CA 57.447 57.447 58.724 -1.277
RESID 97 (K): CB 31.991 31.991 31.451 0.540
RESID 98 (D): N 119.820 119.820 116.544 3.276
RESID 98 (D): HA 4.325 4.325 4.665 -0.340
RESID 98 (D): CA 54.598 54.598 54.317 0.281
RESID 98 (D): CB 40.782 40.782 41.955 -1.173
RESID 99 (G): N 107.593 107.593 107.158 0.435
RESID 99 (G): CA 45.636 45.636 44.773 0.864
RESID 100 (N): N 119.859 119.859 119.435 0.424
RESID 100 (N): HA 4.720 4.720 4.652 0.068
RESID 100 (N): C 175.832 175.832 176.187 -0.355
RESID 100 (N): CA 53.853 53.853 54.023 -0.170
RESID 100 (N): CB 38.772 38.772 38.697 0.075
RESID 101 (S): N 117.380 117.380 114.904 2.476
RESID 101 (S): HA 4.533 4.533 4.557 -0.024
RESID 101 (S): C 175.075 175.075 174.251 0.824
RESID 101 (S): CA 57.658 57.658 58.172 -0.514
RESID 101 (S): CB 64.927 64.927 64.525 0.402
RESID 102 (D): N 123.193 123.193 116.661 6.532
RESID 102 (D): HA 4.606 4.606 5.185 -0.579
RESID 102 (D): C 177.297 177.297 176.011 1.286
RESID 102 (D): CA 55.558 55.558 53.050 2.508
RESID 102 (D): CB 40.668 40.668 41.541 -0.873
RESID 103 (K): N 117.188 117.188 119.167 -1.979
RESID 103 (K): HA 5.397 5.397 4.335 1.062
RESID 103 (K): CA 55.561 55.561 55.496 0.065
RESID 103 (K): CB 39.951 39.951 33.408 6.543
RESID 104 (R): N 122.088 122.088 120.385 1.703
RESID 104 (R): HA 4.808 4.808 4.721 0.087
RESID 104 (R): C 174.517 174.517 175.641 -1.124
RESID 104 (R): CA 55.684 55.684 54.462 1.222
RESID 104 (R): CB 33.949 33.949 31.193 2.756
RESID 105 (L): N 126.226 126.226 125.252 0.974
RESID 105 (L): HA 5.489 5.489 4.292 1.197
RESID 105 (L): CA 55.142 55.142 55.436 -0.294
RESID 105 (L): CB 45.852 45.852 41.169 4.683
RESID 106 (E): N 120.408 120.408 124.991 -4.583
RESID 106 (E): HA 5.345 5.345 4.700 0.645
RESID 106 (E): CA 54.248 54.248 55.056 -0.808
RESID 106 (E): CB 34.552 34.552 29.610 4.942
RESID 107 (K): N 127.864 127.864 117.944 9.920
RESID 107 (K): HA 3.474 3.474 3.444 0.030
RESID 107 (K): CA 56.904 56.904 57.644 -0.740
RESID 107 (K): CB 32.373 32.373 31.789 0.584
RESID 108 (Y): N 127.870 127.870 122.985 4.885
RESID 108 (Y): HA 4.441 4.441 4.540 -0.099
RESID 108 (Y): CA 57.519 57.519 58.528 -1.009
RESID 108 (Y): CB 40.123 40.123 38.548 1.575
RESID 109 (N): N 123.534 123.534 124.551 -1.017
RESID 109 (N): HA 4.576 4.576 4.697 -0.121
RESID 109 (N): CA 53.020 53.020 52.557 0.463
RESID 109 (N): CB 40.596 40.596 41.249 -0.653
N HA C CA CB H
RESID 3 (E): -1.382 -0.340 ----- 0.349 -0.183 -----
RESID 4 (D): -4.949 -0.196 ----- 1.111 0.329 -----
RESID 5 (D): -0.581 0.274 ----- -1.649 1.151 -----
RESID 6 (K): 2.972 -0.386 ----- 1.268 -1.561 -----
RESID 7 (V): -0.696 -0.137 ----- 0.034 1.331 -----
RESID 8 (E): 2.851 0.051 ----- -1.393 -1.812 -----
RESID 9 (I): 1.210 -0.427 ----- -1.056 -2.310 -----
RESID 10 (P): ----- -0.020 ----- 1.285 0.298 -----
RESID 11 (Q): -3.874 -0.021 -0.551 -1.371 -0.653 -----
RESID 12 (L): -0.568 -0.391 ----- 0.750 1.079 -----
RESID 13 (V): -3.165 -0.204 ----- 0.316 1.375 -----
RESID 14 (G): 8.926 ----- ----- -1.183 ----- -----
RESID 15 (K): 2.807 0.905 ----- -0.375 1.762 -----
RESID 16 (W): 4.606 -0.071 ----- -0.738 0.776 -----
RESID 17 (I): -0.025 -0.138 ----- -0.573 -1.107 -----
RESID 18 (V): -0.807 -0.091 ----- 2.812 0.569 -----
RESID 19 (K): 8.008 0.301 ----- -2.196 1.795 -----
RESID 20 (E): -0.556 -0.200 ----- 0.588 1.829 -----
RESID 21 (P): ----- 0.327 ----- -0.696 2.398 -----
RESID 22 (V): -1.628 -0.002 ----- 0.539 -0.098 -----
RESID 23 (L): 1.872 0.056 ----- -0.677 0.761 -----
RESID 24 (Q): -0.058 0.067 ----- -0.636 0.849 -----
RESID 25 (D): -3.172 -0.102 ----- -1.043 -0.396 -----
RESID 26 (D): -3.114 -0.274 ----- 1.112 -1.690 -----
RESID 27 (F): -4.745 -0.021 ----- -1.635 2.099 -----
RESID 28 (V): -6.495 -0.053 ----- 0.589 1.351 -----
RESID 29 (T): 3.717 -0.214 ----- 0.922 -1.433 -----
RESID 30 (C): 1.279 -0.087 ----- -0.790 1.879 -----
RESID 31 (Y): -1.528 0.249 ----- 0.962 4.421 -----
RESID 32 (T): -1.455 0.295 ----- 0.419 0.714 -----
RESID 33 (F): -1.723 0.126 ----- 1.314 0.066 -----
RESID 34 (N): 2.225 0.379 ----- 0.591 -0.180 -----
RESID 35 (A): 7.190 -0.216 ----- 0.416 -0.792 -----
RESID 36 (D): 3.217 -0.397 ----- -1.657 -2.108 -----
RESID 37 (K): -11.181 -1.149 ----- 1.232 -5.678 -----
RESID 38 (T): -2.220 0.489 ----- 0.183 1.433 -----
RESID 39 (Y): -2.371 1.161 ----- -0.342 4.144 -----
RESID 40 (E): -0.511 0.234 ----- -1.756 2.233 -----
RESID 41 (V): 2.715 -0.255 ----- 0.480 -0.392 -----
RESID 42 (Y): 4.248 -0.095 ----- -1.482 1.776 -----
RESID 43 (T): -0.166 0.006 ----- -1.211 0.985 -----
RESID 44 (G): -4.155 ----- ----- -0.505 ----- -----
RESID 45 (S): -2.754 -0.438 ----- 0.451 -0.182 -----
RESID 46 (P): ----- -0.107 ----- 0.040 -0.017 -----
RESID 47 (L): -1.773 -0.277 ----- -0.659 -0.553 -----
RESID 48 (S): 3.291 -0.021 ----- 0.414 0.262 -----
RESID 49 (N): 3.494 1.294 ----- 0.680 0.269 -----
RESID 50 (G): -0.896 ----- ----- -0.468 ----- -----
RESID 51 (V): 0.332 -0.129 ----- 0.624 0.512 -----
RESID 52 (P): ----- -0.127 ----- 0.668 -0.072 -----
RESID 53 (F): 0.960 0.301 ----- -0.057 0.855 -----
RESID 54 (R): -4.047 0.170 ----- 0.457 1.880 -----
RESID 55 (G): -1.742 ----- ----- 2.137 ----- -----
RESID 56 (T): -0.721 0.762 ----- -0.759 1.049 -----
RESID 57 (Y): -7.437 0.198 ----- 0.659 1.782 -----
RESID 58 (I): -1.574 0.282 ----- -0.308 0.809 -----
RESID 59 (I): 2.046 0.530 ----- -1.319 3.616 -----
RESID 60 (S): 1.901 0.327 ----- -2.045 -1.006 -----
RESID 61 (L): 5.873 -0.324 ----- 1.989 -0.222 -----
RESID 62 (D): 0.251 -0.088 ----- 0.348 -0.720 -----
RESID 63 (E): -0.479 -0.107 ----- 0.391 1.626 -----
RESID 64 (K): 0.857 ----- ----- ----- ----- -----
RESID 65 (L): -1.157 0.822 ----- -0.354 4.188 -----
RESID 66 (I): -4.110 -0.011 ----- -0.903 1.339 -----
RESID 67 (K): -2.935 -0.279 ----- 0.821 0.702 -----
RESID 68 (L): -0.519 -0.295 ----- 1.597 -0.251 -----
RESID 69 (Y): -3.338 0.833 ----- -0.960 1.378 -----
RESID 70 (D): 2.029 0.395 ----- -0.229 -1.207 -----
RESID 71 (K): 0.187 0.108 ----- -0.582 0.357 -----
RESID 72 (E): 1.465 -0.197 ----- -0.160 -0.500 -----
RESID 73 (E): -3.867 -0.599 ----- 0.329 -0.080 -----
RESID 74 (H): 4.449 0.121 ----- -0.223 -1.373 -----
RESID 75 (C): 9.874 0.120 ----- 0.219 1.760 -----
RESID 76 (T): 7.010 0.007 ----- -2.460 -1.269 -----
RESID 77 (E): 2.698 -0.308 ----- -0.259 1.304 -----
RESID 78 (Q): -1.156 -0.144 ----- 0.207 0.196 -----
RESID 79 (Y): -0.337 -0.130 ----- -0.352 -0.330 -----
RESID 80 (H): -0.985 0.626 ----- -0.331 -1.689 -----
RESID 81 (I): -0.756 0.480 ----- 0.283 2.686 -----
RESID 82 (L): 2.165 -0.046 ----- -1.381 0.742 -----
RESID 83 (K): -2.103 -0.206 ----- 0.544 3.869 -----
RESID 84 (L): 1.561 0.063 ----- -0.805 -0.341 -----
RESID 85 (T): 3.675 -0.033 ----- -1.079 1.397 -----
RESID 86 (S): -6.002 -0.140 ----- -0.080 0.469 -----
RESID 87 (K): 0.589 0.094 ----- 0.003 1.695 -----
RESID 88 (E): -1.335 0.648 ----- -0.161 1.860 -----
RESID 89 (M): -2.101 0.068 ----- -0.473 -0.355 -----
RESID 90 (K): 1.790 0.058 ----- 1.511 5.867 -----
RESID 91 (W): 1.488 0.837 ----- -4.647 5.935 -----
RESID 92 (E): -3.396 0.498 -1.092 -2.132 1.010 -----
RESID 93 (N): 1.119 -0.234 ----- -1.484 -0.963 -----
RESID 94 (A): 9.919 0.043 ----- -2.194 1.613 -----
RESID 95 (S): 1.229 -0.288 ----- -1.048 -1.187 -----
RESID 96 (P): ----- 0.020 ----- 0.406 0.135 -----
RESID 97 (K): -0.294 0.085 ----- -1.277 0.540 -----
RESID 98 (D): 3.276 -0.340 ----- 0.281 -1.173 -----
RESID 99 (G): 0.435 ----- ----- 0.864 ----- -----
RESID 100 (N): 0.424 0.068 -0.355 -0.170 0.075 -----
RESID 101 (S): 2.476 -0.024 0.824 -0.514 0.402 -----
RESID 102 (D): 6.532 -0.579 1.286 2.508 -0.873 -----
RESID 103 (K): -1.979 1.062 ----- 0.065 6.543 -----
RESID 104 (R): 1.703 0.087 -1.124 1.222 2.756 -----
RESID 105 (L): 0.974 1.197 ----- -0.294 4.683 -----
RESID 106 (E): -4.583 0.645 ----- -0.808 4.942 -----
RESID 107 (K): 9.920 0.030 ----- -0.740 0.584 -----
RESID 108 (Y): 4.885 -0.099 ----- -1.009 1.575 -----
RESID 109 (N): -1.017 -0.121 ----- 0.463 -0.653 -----
DATA CS_STAT_INFO N RMS: 3.698 ppm Count: 102 Average Difference: -0.335 +/- 3.700 ppm
DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 102 Average Difference: -0.062 +/- 0.405 ppm
DATA CS_STAT_INFO C RMS: 0.933 ppm Count: 6 Average Difference: 0.169 +/- 1.005 ppm
DATA CS_STAT_INFO CA RMS: 1.135 ppm Count: 107 Average Difference: 0.160 +/- 1.129 ppm
DATA CS_STAT_INFO CB RMS: 2.005 ppm Count: 102 Average Difference: -0.745 +/- 1.870 ppm
DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm