REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1egr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQTVIFGRSG CPYCVRAKDL AEKLSNERDD FQYQYVDIRA EGITKEDLQQ DATA SEQUENCE KAGKPVETVP QIFVDQQHIG GYTDFAAWVK ENLDA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.439 4.480 -0.068 0.000 0.227 1 M C 0.000 176.138 176.300 -0.270 0.000 1.140 1 M CA 0.000 55.214 55.300 -0.144 0.000 0.988 1 M CB 0.000 32.561 32.600 -0.064 0.000 1.302 2 Q N 0.213 119.900 119.800 -0.189 0.000 2.431 2 Q HA 0.440 4.801 4.340 -0.183 -0.131 0.249 2 Q C -0.545 175.348 176.000 -0.177 0.000 1.025 2 Q CA -0.617 55.083 55.803 -0.171 0.000 0.835 2 Q CB 1.402 30.082 28.738 -0.098 0.000 1.207 2 Q HN 0.268 8.959 8.270 -0.123 -0.495 0.490 3 T N 7.589 122.016 114.554 -0.211 0.000 2.771 3 T HA 0.341 4.731 4.350 -0.161 -0.136 0.291 3 T C -1.307 173.380 174.700 -0.021 0.000 0.954 3 T CA 0.879 62.910 62.100 -0.114 0.000 1.045 3 T CB 0.782 69.673 68.868 0.039 0.000 0.917 3 T HN 0.642 8.723 8.240 -0.265 0.000 0.484 4 V N 7.604 127.481 119.914 -0.060 0.000 2.495 4 V HA 0.477 4.717 4.120 -0.083 -0.170 0.298 4 V C -1.636 174.415 176.094 -0.072 0.000 1.031 4 V CA -0.947 61.298 62.300 -0.091 0.000 0.871 4 V CB 2.739 34.464 31.823 -0.164 0.000 0.988 4 V HN 1.006 9.036 8.190 -0.081 0.111 0.432 5 I N 6.590 127.093 120.570 -0.111 0.000 2.339 5 I HA 0.232 4.419 4.170 0.028 0.000 0.290 5 I C -1.929 174.026 176.117 -0.271 0.000 0.994 5 I CA -1.289 59.977 61.300 -0.057 0.000 1.191 5 I CB 1.288 39.342 38.000 0.091 0.000 1.343 5 I HN 1.050 9.184 8.210 -0.126 0.000 0.458 6 F N 8.164 128.083 119.950 -0.052 0.000 2.307 6 F HA 0.785 5.399 4.527 -0.242 -0.233 0.369 6 F C -0.814 174.938 175.800 -0.079 0.000 1.076 6 F CA -1.974 55.957 58.000 -0.115 0.000 1.149 6 F CB 1.526 40.512 39.000 -0.023 0.000 1.410 6 F HN 0.765 9.196 8.300 0.218 0.000 0.481 7 G N 1.375 110.182 108.800 0.012 0.000 3.211 7 G HA2 0.650 4.673 3.960 0.104 0.000 0.262 7 G HA3 0.650 4.690 3.960 0.132 0.000 0.262 7 G C -2.487 172.478 174.900 0.108 0.000 1.352 7 G CA -1.086 44.067 45.100 0.089 0.000 1.004 7 G HN -0.166 7.976 8.290 -0.246 0.000 0.559 8 R N 0.393 120.979 120.500 0.144 0.000 2.287 8 R HA 0.373 4.792 4.340 0.132 0.000 0.316 8 R C -0.468 175.949 176.300 0.196 0.000 1.050 8 R CA -2.817 53.368 56.100 0.142 0.000 0.983 8 R CB 0.939 31.289 30.300 0.084 0.000 1.140 8 R HN -0.210 8.148 8.270 0.147 0.000 0.528 9 S N 6.487 122.343 115.700 0.260 0.000 2.558 9 S HA -0.246 4.356 4.470 0.219 0.000 0.291 9 S C 0.467 175.141 174.600 0.123 0.000 1.306 9 S CA 2.012 60.341 58.200 0.215 0.000 1.056 9 S CB 0.358 63.681 63.200 0.205 0.000 0.836 9 S HN 0.521 9.375 8.310 0.286 -0.372 0.504 10 G N 3.973 112.825 108.800 0.086 0.000 2.376 10 G HA2 -0.280 3.708 3.960 0.045 0.000 0.208 10 G HA3 -0.280 3.720 3.960 0.066 0.000 0.208 10 G C -0.844 174.099 174.900 0.072 0.000 1.032 10 G CA -0.294 44.845 45.100 0.065 0.000 0.641 10 G HN 0.739 9.072 8.290 0.073 0.000 0.503 11 C N 3.018 122.380 119.300 0.104 0.000 2.330 11 C HA 0.388 4.909 4.460 0.101 0.000 0.344 11 C C -1.213 173.852 174.990 0.125 0.000 1.273 11 C CA -1.958 57.136 59.018 0.127 0.000 1.879 11 C CB 0.861 28.709 27.740 0.181 0.000 2.376 11 C HN -0.293 7.922 8.230 0.122 0.088 0.534 12 P HA 0.028 4.457 4.420 0.015 0.000 0.246 12 P C -1.785 175.509 177.300 -0.010 0.000 1.675 12 P CA 0.738 63.848 63.100 0.016 0.000 0.908 12 P CB -1.753 29.929 31.700 -0.030 0.000 1.890 13 Y N -0.882 119.425 120.300 0.011 0.000 2.583 13 Y HA 0.031 4.566 4.550 -0.024 0.000 0.270 13 Y C 1.694 177.596 175.900 0.003 0.000 1.113 13 Y CA 2.763 60.868 58.100 0.008 0.000 1.307 13 Y CB 2.344 40.837 38.460 0.054 0.000 1.369 13 Y HN 0.232 8.537 8.280 0.219 0.106 0.506 14 C N -0.487 119.005 119.300 0.320 0.000 2.403 14 C HA -0.341 4.299 4.460 0.300 0.000 0.282 14 C C 1.820 176.917 174.990 0.178 0.000 1.297 14 C CA 3.531 62.721 59.018 0.285 0.000 1.785 14 C CB -1.301 26.673 27.740 0.390 0.000 1.963 14 C HN 0.218 8.651 8.230 0.339 0.000 0.507 15 V N 1.196 121.165 119.914 0.093 0.000 2.313 15 V HA -0.571 3.559 4.120 0.018 0.000 0.253 15 V C 2.282 178.323 176.094 -0.088 0.000 1.070 15 V CA 4.027 66.325 62.300 -0.004 0.000 1.057 15 V CB -1.029 30.767 31.823 -0.044 0.000 0.653 15 V HN 0.034 8.265 8.190 0.116 0.028 0.450 16 R N -1.863 118.489 120.500 -0.246 0.000 2.070 16 R HA -0.313 3.792 4.340 -0.392 0.000 0.233 16 R C 2.269 178.396 176.300 -0.290 0.000 1.137 16 R CA 2.673 58.432 56.100 -0.568 0.000 0.945 16 R CB -1.120 28.302 30.300 -1.463 0.000 0.845 16 R HN -0.046 7.979 8.270 -0.226 0.110 0.430 17 A N -0.564 122.255 122.820 -0.000 0.000 1.883 17 A HA -0.351 4.539 4.320 0.950 0.000 0.217 17 A C 1.658 179.497 177.584 0.424 0.000 1.186 17 A CA 3.269 55.668 52.037 0.603 0.000 0.624 17 A CB -0.965 18.429 19.000 0.655 0.000 0.822 17 A HN -0.153 7.953 8.150 -0.073 0.000 0.444 18 K N -1.378 119.159 120.400 0.229 0.000 2.002 18 K HA -0.380 3.983 4.320 0.072 0.000 0.209 18 K C 1.725 178.241 176.600 -0.140 0.000 1.048 18 K CA 3.475 59.807 56.287 0.076 0.000 0.930 18 K CB -0.046 32.549 32.500 0.159 0.000 0.714 18 K HN 0.174 8.551 8.250 0.213 0.000 0.438 19 D N 0.138 120.496 120.400 -0.070 0.000 2.106 19 D HA -0.313 4.252 4.640 -0.125 0.000 0.191 19 D C 2.213 178.450 176.300 -0.105 0.000 0.997 19 D CA 3.085 57.023 54.000 -0.102 0.000 0.834 19 D CB -0.157 40.594 40.800 -0.082 0.000 0.956 19 D HN 0.069 8.311 8.370 -0.030 0.110 0.448 20 L N 0.267 121.467 121.223 -0.038 0.000 1.943 20 L HA -0.440 3.831 4.340 -0.115 0.000 0.215 20 L C 1.467 178.289 176.870 -0.081 0.000 1.074 20 L CA 3.393 58.182 54.840 -0.085 0.000 0.759 20 L CB -0.670 41.295 42.059 -0.158 0.000 0.888 20 L HN 0.184 8.311 8.230 0.009 0.108 0.433 21 A N -1.974 120.946 122.820 0.166 0.000 1.903 21 A HA -0.487 4.137 4.320 0.506 0.000 0.219 21 A C 1.773 179.343 177.584 -0.023 0.000 1.191 21 A CA 3.386 55.633 52.037 0.350 0.000 0.638 21 A CB -1.211 18.110 19.000 0.534 0.000 0.823 21 A HN 0.250 8.499 8.150 0.339 0.104 0.451 22 E N -1.470 118.455 120.200 -0.458 0.000 2.038 22 E HA -0.393 3.748 4.350 -0.348 0.000 0.195 22 E C 2.356 178.900 176.600 -0.093 0.000 1.000 22 E CA 3.014 59.147 56.400 -0.445 0.000 0.803 22 E CB 0.009 29.406 29.700 -0.505 0.000 0.750 22 E HN 0.239 8.179 8.360 -0.499 0.121 0.448 23 K N -0.751 119.568 120.400 -0.135 0.000 2.020 23 K HA -0.294 3.992 4.320 -0.057 0.000 0.212 23 K C 2.600 179.109 176.600 -0.151 0.000 1.050 23 K CA 2.415 58.639 56.287 -0.105 0.000 0.929 23 K CB -0.486 31.947 32.500 -0.111 0.000 0.714 23 K HN 0.007 8.041 8.250 -0.170 0.114 0.443 24 L N -1.142 119.899 121.223 -0.302 0.000 1.990 24 L HA -0.480 3.698 4.340 -0.388 -0.070 0.213 24 L C 1.978 178.639 176.870 -0.348 0.000 1.072 24 L CA 3.421 57.924 54.840 -0.561 0.000 0.755 24 L CB -0.624 40.641 42.059 -1.322 0.000 0.889 24 L HN 0.512 8.564 8.230 -0.296 0.000 0.432 25 S N -2.698 112.951 115.700 -0.086 0.000 2.444 25 S HA -0.393 4.571 4.470 0.666 -0.095 0.244 25 S C 1.342 176.064 174.600 0.202 0.000 1.025 25 S CA 3.042 61.470 58.200 0.379 0.000 0.995 25 S CB -0.336 63.189 63.200 0.542 0.000 0.781 25 S HN 0.402 8.454 8.310 -0.152 0.167 0.496 26 N N -2.180 116.572 118.700 0.087 0.000 2.463 26 N HA -0.026 4.768 4.740 0.089 0.000 0.183 26 N C 1.123 176.649 175.510 0.025 0.000 1.064 26 N CA 0.847 53.935 53.050 0.064 0.000 0.879 26 N CB 1.153 39.669 38.487 0.048 0.000 1.148 26 N HN -0.180 8.012 8.380 0.025 0.203 0.451 27 E N -1.221 118.967 120.200 -0.020 0.000 2.107 27 E HA -0.199 4.139 4.350 -0.020 0.000 0.191 27 E C 0.492 177.088 176.600 -0.006 0.000 0.982 27 E CA 2.407 58.787 56.400 -0.033 0.000 0.809 27 E CB 0.875 30.526 29.700 -0.082 0.000 0.756 27 E HN 0.035 8.164 8.360 -0.053 0.199 0.459 28 R N -0.185 120.324 120.500 0.015 0.000 2.360 28 R HA 0.269 4.641 4.340 0.054 0.000 0.318 28 R C -0.563 175.817 176.300 0.134 0.000 0.950 28 R CA -1.151 54.994 56.100 0.075 0.000 0.837 28 R CB 0.918 31.279 30.300 0.101 0.000 1.165 28 R HN 0.151 8.296 8.270 -0.006 0.121 0.458 29 D N 2.705 123.166 120.400 0.101 0.000 2.403 29 D HA -0.221 4.484 4.640 0.107 0.000 0.227 29 D C -0.413 175.959 176.300 0.120 0.000 0.995 29 D CA 1.895 55.956 54.000 0.102 0.000 0.928 29 D CB -0.562 40.279 40.800 0.068 0.000 0.887 29 D HN 0.546 8.961 8.370 0.076 0.000 0.529 30 D N -3.529 116.964 120.400 0.155 0.000 2.431 30 D HA -0.085 4.618 4.640 0.105 0.000 0.213 30 D C -1.335 175.083 176.300 0.197 0.000 1.130 30 D CA -0.698 53.388 54.000 0.143 0.000 0.834 30 D CB -0.025 40.847 40.800 0.121 0.000 0.985 30 D HN -0.407 7.952 8.370 0.176 0.117 0.504 31 F N 2.085 122.093 119.950 0.097 0.000 2.427 31 F HA 0.186 4.894 4.527 0.142 -0.096 0.346 31 F C -2.532 173.358 175.800 0.150 0.000 1.120 31 F CA -0.402 57.679 58.000 0.135 0.000 1.033 31 F CB 2.748 41.836 39.000 0.147 0.000 1.126 31 F HN -0.182 8.158 8.300 0.341 0.165 0.462 32 Q N 6.013 125.847 119.800 0.056 0.000 2.413 32 Q HA 0.718 5.237 4.340 0.299 0.000 0.276 32 Q C -1.703 174.394 176.000 0.162 0.000 1.099 32 Q CA -2.163 53.734 55.803 0.156 0.000 0.814 32 Q CB 4.769 33.520 28.738 0.023 0.000 1.379 32 Q HN 0.726 8.800 8.270 -0.327 0.000 0.436 33 Y N -1.211 119.164 120.300 0.125 0.000 2.605 33 Y HA 0.986 5.742 4.550 0.029 -0.189 0.343 33 Y C -1.605 174.331 175.900 0.060 0.000 1.036 33 Y CA -2.710 55.462 58.100 0.119 0.000 1.065 33 Y CB 3.267 41.906 38.460 0.298 0.000 1.288 33 Y HN 0.238 8.633 8.280 0.192 0.000 0.481 34 Q N 0.217 120.042 119.800 0.041 0.000 2.347 34 Q HA 0.383 4.554 4.340 -0.281 0.000 0.271 34 Q C -2.333 173.680 176.000 0.022 0.000 1.064 34 Q CA -1.332 54.397 55.803 -0.122 0.000 0.800 34 Q CB 4.633 33.272 28.738 -0.166 0.000 1.304 34 Q HN 0.748 9.136 8.270 0.196 0.000 0.438 35 Y N 6.275 126.536 120.300 -0.066 0.000 2.417 35 Y HA 0.298 4.974 4.550 0.014 -0.117 0.336 35 Y C -1.442 174.381 175.900 -0.129 0.000 0.961 35 Y CA -0.740 57.356 58.100 -0.007 0.000 1.215 35 Y CB 0.791 39.314 38.460 0.105 0.000 1.120 35 Y HN 0.282 8.580 8.280 0.031 0.000 0.499 36 V N 8.412 127.860 119.914 -0.776 0.000 2.628 36 V HA 0.349 4.431 4.120 -0.303 -0.143 0.306 36 V C -1.635 174.099 176.094 -0.601 0.000 1.045 36 V CA -2.222 59.701 62.300 -0.629 0.000 0.905 36 V CB 2.360 33.606 31.823 -0.962 0.000 0.997 36 V HN 0.762 8.406 8.190 -0.909 0.000 0.436 37 D N 2.135 122.425 120.400 -0.183 0.000 2.299 37 D HA 0.558 5.287 4.640 -0.098 -0.147 0.243 37 D C 1.022 177.398 176.300 0.127 0.000 0.982 37 D CA -1.942 52.053 54.000 -0.008 0.000 0.924 37 D CB 3.732 44.618 40.800 0.144 0.000 1.238 37 D HN 0.374 9.112 8.370 -0.068 -0.408 0.484 38 I N -2.094 118.548 120.570 0.119 0.000 2.584 38 I HA 0.089 4.309 4.170 0.084 0.000 0.255 38 I C 1.117 177.263 176.117 0.047 0.000 1.145 38 I CA 2.516 63.861 61.300 0.074 0.000 1.462 38 I CB 0.724 38.741 38.000 0.027 0.000 1.102 38 I HN -0.275 7.997 8.210 0.104 0.000 0.433 39 R N 0.906 121.440 120.500 0.057 0.000 2.072 39 R HA -0.058 4.298 4.340 0.028 0.000 0.214 39 R C 1.868 178.199 176.300 0.051 0.000 1.168 39 R CA 1.802 57.928 56.100 0.043 0.000 1.020 39 R CB 0.624 30.949 30.300 0.042 0.000 0.914 39 R HN 0.066 8.715 8.270 0.075 -0.334 0.449 40 A N -1.150 121.712 122.820 0.071 0.000 1.985 40 A HA -0.202 4.153 4.320 0.058 0.000 0.223 40 A C 1.335 178.954 177.584 0.059 0.000 1.189 40 A CA 2.540 54.620 52.037 0.072 0.000 0.658 40 A CB -0.423 18.640 19.000 0.106 0.000 0.820 40 A HN -0.246 8.233 8.150 0.085 -0.278 0.464 41 E N -3.676 116.561 120.200 0.062 0.000 2.244 41 E HA 0.029 4.403 4.350 0.040 0.000 0.196 41 E C -0.258 176.363 176.600 0.035 0.000 0.939 41 E CA -0.494 55.935 56.400 0.047 0.000 0.884 41 E CB 0.992 30.724 29.700 0.053 0.000 0.850 41 E HN -0.074 8.315 8.360 0.073 0.014 0.481 42 G N -0.137 108.684 108.800 0.034 0.000 2.978 42 G HA2 -0.265 3.700 3.960 0.009 0.000 0.193 42 G HA3 -0.265 3.700 3.960 0.009 0.000 0.193 42 G C -0.942 173.957 174.900 -0.001 0.000 1.038 42 G CA -0.237 44.871 45.100 0.013 0.000 1.103 42 G HN -0.613 7.704 8.290 0.046 0.000 0.574 43 I N 1.116 121.678 120.570 -0.013 0.000 2.797 43 I HA 0.484 4.614 4.170 -0.066 0.000 0.307 43 I C -0.466 175.600 176.117 -0.086 0.000 1.033 43 I CA -2.501 58.759 61.300 -0.066 0.000 1.071 43 I CB 2.695 40.627 38.000 -0.113 0.000 1.255 43 I HN 0.482 8.581 8.210 -0.001 0.111 0.445 44 T N 0.473 114.960 114.554 -0.112 0.000 2.824 44 T HA 0.215 4.521 4.350 -0.072 0.000 0.280 44 T C 0.634 175.261 174.700 -0.122 0.000 0.995 44 T CA -1.769 60.274 62.100 -0.095 0.000 1.009 44 T CB 2.376 71.198 68.868 -0.077 0.000 0.955 44 T HN -0.099 8.062 8.240 -0.132 0.000 0.452 45 K N 4.780 125.122 120.400 -0.096 0.000 2.152 45 K HA -0.462 3.782 4.320 -0.126 0.000 0.206 45 K C 1.322 177.862 176.600 -0.100 0.000 1.048 45 K CA 3.420 59.647 56.287 -0.100 0.000 0.933 45 K CB -0.389 32.071 32.500 -0.068 0.000 0.721 45 K HN 0.773 8.978 8.250 -0.074 0.000 0.447 46 E N -1.604 118.545 120.200 -0.084 0.000 2.012 46 E HA -0.313 3.998 4.350 -0.065 0.000 0.197 46 E C 2.020 178.563 176.600 -0.095 0.000 1.007 46 E CA 3.492 59.847 56.400 -0.075 0.000 0.816 46 E CB -0.777 28.887 29.700 -0.060 0.000 0.762 46 E HN 0.183 8.477 8.360 -0.076 0.020 0.451 47 D N -0.067 120.267 120.400 -0.110 0.000 2.133 47 D HA -0.293 4.283 4.640 -0.106 0.000 0.192 47 D C 2.720 178.915 176.300 -0.175 0.000 1.001 47 D CA 3.263 57.182 54.000 -0.133 0.000 0.844 47 D CB -0.009 40.701 40.800 -0.150 0.000 0.944 47 D HN -0.484 7.824 8.370 -0.103 0.000 0.447 48 L N 0.231 121.317 121.223 -0.229 0.000 1.994 48 L HA -0.473 3.657 4.340 -0.350 0.000 0.208 48 L C 1.802 178.576 176.870 -0.158 0.000 1.071 48 L CA 3.164 57.839 54.840 -0.275 0.000 0.745 48 L CB -0.249 41.605 42.059 -0.340 0.000 0.892 48 L HN -0.061 8.036 8.230 -0.222 0.000 0.431 49 Q N -1.200 118.522 119.800 -0.130 0.000 2.118 49 Q HA -0.599 3.682 4.340 -0.097 0.000 0.211 49 Q C 2.265 178.220 176.000 -0.075 0.000 0.998 49 Q CA 3.606 59.353 55.803 -0.093 0.000 0.872 49 Q CB -0.301 28.394 28.738 -0.073 0.000 0.925 49 Q HN 0.396 8.463 8.270 -0.135 0.122 0.414 50 Q N -0.852 118.904 119.800 -0.073 0.000 1.993 50 Q HA -0.302 4.014 4.340 -0.039 0.000 0.202 50 Q C 2.554 178.533 176.000 -0.034 0.000 0.984 50 Q CA 3.005 58.777 55.803 -0.052 0.000 0.837 50 Q CB -0.091 28.612 28.738 -0.058 0.000 0.902 50 Q HN 0.081 8.234 8.270 -0.086 0.065 0.423 51 K N -2.990 117.385 120.400 -0.041 0.000 2.362 51 K HA -0.231 4.111 4.320 0.038 0.000 0.200 51 K C 0.576 177.281 176.600 0.175 0.000 1.046 51 K CA 1.934 58.241 56.287 0.034 0.000 0.952 51 K CB 0.155 32.610 32.500 -0.076 0.000 0.753 51 K HN -0.017 8.182 8.250 -0.085 0.000 0.466 52 A N -5.601 117.235 122.820 0.027 0.000 1.956 52 A HA 0.039 3.985 4.320 -0.624 0.000 0.212 52 A C -0.922 176.565 177.584 -0.161 0.000 1.188 52 A CA 0.903 52.709 52.037 -0.385 0.000 0.675 52 A CB 1.701 20.312 19.000 -0.648 0.000 0.845 52 A HN 0.014 8.010 8.150 -0.032 0.135 0.455 53 G N -2.955 105.810 108.800 -0.058 0.000 2.798 53 G HA2 -0.272 3.691 3.960 0.005 0.000 0.167 53 G HA3 -0.272 3.718 3.960 0.050 0.000 0.167 53 G C -1.431 173.471 174.900 0.003 0.000 1.082 53 G CA -0.370 44.735 45.100 0.009 0.000 0.905 53 G HN -0.455 7.794 8.290 -0.068 0.000 0.514 54 K N -0.738 119.650 120.400 -0.021 0.000 4.814 54 K HA -0.256 4.046 4.320 -0.031 0.000 0.295 54 K C -2.184 174.413 176.600 -0.005 0.000 0.828 54 K CA 0.055 56.331 56.287 -0.018 0.000 0.895 54 K CB -1.599 30.894 32.500 -0.011 0.000 1.810 54 K HN -0.128 8.101 8.250 -0.033 0.000 0.418 55 P HA 0.198 4.634 4.420 0.026 0.000 0.243 55 P C -0.189 177.107 177.300 -0.007 0.000 1.672 55 P CA -1.201 61.904 63.100 0.009 0.000 1.000 55 P CB -0.016 31.698 31.700 0.022 0.000 1.562 56 V N -1.582 118.324 119.914 -0.012 0.000 0.688 56 V HA -0.616 3.494 4.120 -0.018 0.000 0.092 56 V C 1.036 177.119 176.094 -0.020 0.000 0.851 56 V CA 3.535 65.826 62.300 -0.015 0.000 3.111 56 V CB -0.708 31.111 31.823 -0.008 0.000 0.234 56 V HN -0.034 8.015 8.190 -0.012 0.133 0.169 57 E N 0.260 120.451 120.200 -0.015 0.000 3.646 57 E HA 0.135 4.470 4.350 -0.024 0.000 0.211 57 E C -1.403 175.184 176.600 -0.021 0.000 1.034 57 E CA -1.051 55.338 56.400 -0.019 0.000 1.341 57 E CB -0.675 29.016 29.700 -0.014 0.000 1.202 57 E HN 0.111 8.464 8.360 -0.010 0.000 0.447 58 T N -1.324 113.217 114.554 -0.021 0.000 2.786 58 T HA 0.377 4.705 4.350 -0.038 0.000 0.283 58 T C -0.904 173.774 174.700 -0.037 0.000 0.992 58 T CA -1.185 60.899 62.100 -0.027 0.000 0.954 58 T CB 1.222 70.086 68.868 -0.007 0.000 0.934 58 T HN 0.098 8.327 8.240 -0.017 0.000 0.440 59 V N 2.353 122.218 119.914 -0.082 0.000 3.141 59 V HA 0.399 4.498 4.120 -0.035 0.000 0.312 59 V C -1.612 174.332 176.094 -0.249 0.000 1.157 59 V CA -4.228 58.016 62.300 -0.095 0.000 1.041 59 V CB 0.528 32.308 31.823 -0.071 0.000 1.071 59 V HN 0.018 8.144 8.190 -0.107 0.000 0.441 60 P HA 0.224 4.649 4.420 0.008 0.000 0.277 60 P C -1.686 175.664 177.300 0.083 0.000 1.271 60 P CA -0.579 62.519 63.100 -0.003 0.000 0.795 60 P CB 1.616 33.363 31.700 0.078 0.000 1.101 61 Q N -3.013 116.877 119.800 0.151 0.000 2.413 61 Q HA 0.917 5.571 4.340 0.168 -0.213 0.276 61 Q C -1.123 175.010 176.000 0.222 0.000 1.099 61 Q CA -1.101 54.820 55.803 0.197 0.000 0.814 61 Q CB 5.016 33.881 28.738 0.212 0.000 1.379 61 Q HN 0.156 8.529 8.270 0.170 0.000 0.436 62 I N -0.777 119.853 120.570 0.101 0.000 2.530 62 I HA 0.713 5.075 4.170 0.070 -0.149 0.297 62 I C -1.418 174.622 176.117 -0.128 0.000 1.011 62 I CA -2.809 58.466 61.300 -0.042 0.000 1.107 62 I CB 2.103 39.894 38.000 -0.348 0.000 1.285 62 I HN 0.692 8.930 8.210 0.047 0.000 0.436 63 F N 4.646 124.511 119.950 -0.142 0.000 2.561 63 F HA 0.439 5.018 4.527 -0.082 -0.101 0.321 63 F C -1.064 174.568 175.800 -0.281 0.000 1.065 63 F CA -1.334 56.591 58.000 -0.124 0.000 0.934 63 F CB 4.338 43.336 39.000 -0.004 0.000 1.215 63 F HN 1.002 9.270 8.300 0.127 0.108 0.471 64 V N 2.864 122.712 119.914 -0.109 0.000 2.357 64 V HA 0.359 4.469 4.120 -0.205 -0.113 0.281 64 V C -0.540 175.523 176.094 -0.051 0.000 1.015 64 V CA -0.791 61.384 62.300 -0.209 0.000 0.827 64 V CB 0.623 32.145 31.823 -0.502 0.000 1.018 64 V HN 0.918 8.972 8.190 -0.051 0.105 0.432 65 D N 6.155 126.540 120.400 -0.026 0.000 4.578 65 D HA -0.466 4.162 4.640 -0.021 0.000 0.244 65 D C 0.460 176.783 176.300 0.039 0.000 0.702 65 D CA 3.555 57.554 54.000 -0.002 0.000 1.778 65 D CB -1.036 39.765 40.800 0.001 0.000 1.050 65 D HN 0.813 9.150 8.370 -0.056 0.000 0.397 66 Q N 1.297 121.130 119.800 0.054 0.000 2.288 66 Q HA 0.084 4.476 4.340 0.085 0.000 0.256 66 Q C -0.221 175.849 176.000 0.117 0.000 0.835 66 Q CA 0.599 56.450 55.803 0.080 0.000 0.958 66 Q CB 2.560 31.327 28.738 0.048 0.000 1.125 66 Q HN 0.173 8.437 8.270 0.036 0.027 0.513 67 Q N -0.118 119.719 119.800 0.062 0.000 2.205 67 Q HA 0.136 4.500 4.340 0.040 0.000 0.249 67 Q C -1.766 174.188 176.000 -0.077 0.000 0.948 67 Q CA -0.893 54.913 55.803 0.005 0.000 0.895 67 Q CB 2.281 30.988 28.738 -0.052 0.000 1.249 67 Q HN -0.207 8.080 8.270 0.028 0.000 0.458 68 H N 3.640 122.518 119.070 -0.321 0.000 2.463 68 H HA 0.103 3.975 4.556 -1.140 0.000 0.332 68 H C -1.075 173.949 175.328 -0.505 0.000 1.127 68 H CA -0.694 54.910 56.048 -0.740 0.000 1.238 68 H CB 1.473 30.761 29.762 -0.790 0.000 1.478 68 H HN 0.302 8.540 8.280 -0.070 0.000 0.499 69 I N 4.141 124.191 120.570 -0.866 0.000 3.039 69 I HA 0.158 4.008 4.170 -0.532 0.000 0.270 69 I C 0.200 175.896 176.117 -0.701 0.000 1.150 69 I CA -0.489 60.409 61.300 -0.669 0.000 1.448 69 I CB 0.991 38.653 38.000 -0.564 0.000 1.197 69 I HN 0.442 8.177 8.210 -0.791 0.000 0.450 70 G N -2.106 106.184 108.800 -0.851 0.000 2.181 70 G HA2 -0.137 3.503 3.960 -0.534 0.000 0.098 70 G HA3 -0.137 3.749 3.960 -0.306 -0.110 0.098 70 G C -1.791 173.054 174.900 -0.092 0.000 1.237 70 G CA -0.565 44.264 45.100 -0.452 0.000 1.238 70 G HN -0.807 6.959 8.290 -0.873 0.000 0.468 71 G N -1.255 107.549 108.800 0.007 0.000 2.552 71 G HA2 0.487 4.704 3.960 0.147 0.000 0.318 71 G HA3 0.487 4.529 3.960 0.137 0.000 0.318 71 G C -0.756 174.281 174.900 0.228 0.000 1.240 71 G CA -2.319 42.860 45.100 0.133 0.000 1.002 71 G HN -0.178 8.457 8.290 -0.017 -0.355 0.493 72 Y N 0.872 121.318 120.300 0.243 0.000 2.181 72 Y HA -0.424 4.374 4.550 0.414 0.000 0.284 72 Y C 0.886 176.918 175.900 0.219 0.000 1.179 72 Y CA 4.449 62.728 58.100 0.297 0.000 1.179 72 Y CB -0.019 38.613 38.460 0.286 0.000 0.973 72 Y HN 0.773 9.329 8.280 0.461 0.000 0.519 73 T N -2.318 112.261 114.554 0.043 0.000 2.595 73 T HA -0.490 3.758 4.350 -0.171 0.000 0.264 73 T C 1.604 176.265 174.700 -0.064 0.000 1.058 73 T CA 4.350 66.411 62.100 -0.065 0.000 1.166 73 T CB -0.996 67.896 68.868 0.040 0.000 0.863 73 T HN -0.187 8.155 8.240 0.203 0.020 0.415 74 D N 1.880 122.288 120.400 0.013 0.000 2.158 74 D HA -0.332 4.332 4.640 0.040 0.000 0.197 74 D C 2.181 178.571 176.300 0.150 0.000 0.995 74 D CA 3.524 57.549 54.000 0.041 0.000 0.846 74 D CB -0.514 40.271 40.800 -0.024 0.000 0.941 74 D HN -0.051 8.337 8.370 0.031 0.000 0.456 75 F N 1.455 121.366 119.950 -0.066 0.000 2.051 75 F HA -0.400 4.174 4.527 0.078 0.000 0.296 75 F C 0.883 176.693 175.800 0.017 0.000 1.122 75 F CA 1.839 59.846 58.000 0.010 0.000 1.201 75 F CB -0.563 38.447 39.000 0.016 0.000 0.978 75 F HN 0.280 8.619 8.300 0.176 0.067 0.472 76 A N -0.670 121.934 122.820 -0.359 0.000 1.873 76 A HA -0.499 3.477 4.320 -0.573 0.000 0.218 76 A C 1.452 178.939 177.584 -0.163 0.000 1.193 76 A CA 3.411 55.170 52.037 -0.464 0.000 0.629 76 A CB -0.904 17.725 19.000 -0.618 0.000 0.826 76 A HN 0.584 8.327 8.150 -0.493 0.112 0.447 77 A N -0.417 122.358 122.820 -0.075 0.000 1.865 77 A HA -0.319 3.971 4.320 -0.049 0.000 0.217 77 A C 1.254 178.876 177.584 0.064 0.000 1.191 77 A CA 3.122 55.153 52.037 -0.010 0.000 0.623 77 A CB -0.552 18.455 19.000 0.013 0.000 0.826 77 A HN 0.251 8.342 8.150 -0.099 0.000 0.444 78 W N -0.528 120.768 121.300 -0.006 0.000 2.302 78 W HA -0.462 4.213 4.660 0.025 0.000 0.320 78 W C 1.558 178.109 176.519 0.055 0.000 1.241 78 W CA 4.032 61.405 57.345 0.047 0.000 1.264 78 W CB -0.057 29.472 29.460 0.114 0.000 1.154 78 W HN 0.189 8.428 8.180 0.298 0.120 0.483 79 V N -1.306 118.715 119.914 0.179 0.000 2.219 79 V HA -0.690 3.243 4.120 -0.312 0.000 0.248 79 V C 2.041 178.001 176.094 -0.223 0.000 1.053 79 V CA 4.501 66.737 62.300 -0.106 0.000 1.009 79 V CB -0.450 31.331 31.823 -0.070 0.000 0.636 79 V HN 0.151 8.508 8.190 0.461 0.109 0.445 80 K N -0.665 119.645 120.400 -0.151 0.000 2.052 80 K HA -0.370 3.870 4.320 -0.135 0.000 0.215 80 K C 1.484 177.993 176.600 -0.152 0.000 1.053 80 K CA 2.956 59.161 56.287 -0.137 0.000 0.934 80 K CB -0.141 32.298 32.500 -0.102 0.000 0.717 80 K HN -0.008 8.171 8.250 -0.118 0.000 0.450 81 E N -5.819 114.283 120.200 -0.164 0.000 2.403 81 E HA 0.064 4.338 4.350 -0.126 0.000 0.187 81 E C 0.284 176.738 176.600 -0.243 0.000 1.073 81 E CA -0.050 56.254 56.400 -0.160 0.000 0.888 81 E CB -0.281 29.355 29.700 -0.107 0.000 1.035 81 E HN -0.447 7.825 8.360 -0.146 0.000 0.471 82 N N -2.140 116.342 118.700 -0.362 0.000 2.486 82 N HA 0.176 4.726 4.740 -0.318 0.000 0.242 82 N C 0.567 175.894 175.510 -0.304 0.000 1.083 82 N CA 1.470 54.252 53.050 -0.447 0.000 0.844 82 N CB 3.103 40.994 38.487 -0.993 0.000 1.527 82 N HN 0.016 7.978 8.380 -0.350 0.208 0.462 83 L N -1.326 119.725 121.223 -0.287 0.000 2.978 83 L HA 0.226 4.497 4.340 -0.114 0.000 0.239 83 L C 0.195 176.991 176.870 -0.123 0.000 1.293 83 L CA -0.441 54.304 54.840 -0.159 0.000 1.085 83 L CB -0.420 41.558 42.059 -0.137 0.000 1.432 83 L HN 0.061 7.974 8.230 -0.339 0.113 0.512 84 D N 1.938 122.266 120.400 -0.120 0.000 3.085 84 D HA 0.026 4.614 4.640 -0.088 0.000 0.243 84 D C -1.048 175.213 176.300 -0.065 0.000 1.232 84 D CA -0.592 53.355 54.000 -0.090 0.000 0.913 84 D CB -1.281 39.466 40.800 -0.088 0.000 1.108 84 D HN 0.135 8.326 8.370 -0.142 0.093 0.468 85 A N 0.000 122.785 122.820 -0.057 0.000 2.254 85 A HA 0.000 4.300 4.320 -0.033 0.000 0.244 85 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 85 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 85 A HN 0.000 7.993 8.150 -0.066 0.117 0.486