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 1hjm_1_A DATA FIRST_RESID 125 DATA SEQUENCE LGGYMLGSAM SRPIIHFGSD YEDRYYRENM HRYPNQVYYR PMDEYSNQNN DATA SEQUENCE FVHDcVNITI KQHTVTTTTK GENFTETDVK MMERVVEQMc ITQYERESQA DATA SEQUENCE YYQR 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 125 L HA 0.000 4.317 4.340 -0.039 0.000 0.249 125 L C 0.000 176.918 176.870 0.080 0.000 1.165 125 L CA 0.000 54.844 54.840 0.006 0.000 0.813 125 L CB 0.000 42.072 42.059 0.021 0.000 0.961 126 G N 0.225 109.091 108.800 0.110 0.000 2.756 126 G HA2 -0.158 3.843 3.960 0.068 0.000 0.151 126 G HA3 -0.158 3.831 3.960 0.048 0.000 0.151 126 G C 0.389 175.334 174.900 0.075 0.000 1.071 126 G CA -0.403 44.745 45.100 0.081 0.000 0.881 126 G HN 0.205 8.566 8.290 0.119 0.000 0.517 127 G N -2.368 106.476 108.800 0.073 0.000 2.179 127 G HA2 -0.271 3.629 3.960 -0.099 0.000 0.220 127 G HA3 -0.271 3.681 3.960 -0.012 0.000 0.220 127 G C -1.272 173.573 174.900 -0.091 0.000 0.990 127 G CA -0.478 44.604 45.100 -0.030 0.000 0.646 127 G HN -0.138 8.212 8.290 0.100 0.000 0.517 128 Y N -0.106 120.196 120.300 0.004 0.000 2.544 128 Y HA -0.098 4.546 4.550 -0.066 -0.134 0.330 128 Y C 0.144 176.106 175.900 0.104 0.000 1.136 128 Y CA 0.438 58.568 58.100 0.050 0.000 1.417 128 Y CB 0.191 38.739 38.460 0.146 0.000 1.229 128 Y HN -0.440 8.074 8.280 0.390 0.000 0.532 129 M N 2.682 122.302 119.600 0.033 0.000 2.444 129 M HA 0.179 4.625 4.480 -0.057 0.000 0.319 129 M C -0.587 175.599 176.300 -0.190 0.000 1.183 129 M CA -1.578 53.677 55.300 -0.076 0.000 1.032 129 M CB 2.275 34.800 32.600 -0.126 0.000 1.569 129 M HN 0.754 8.992 8.290 -0.085 0.000 0.468 130 L N 0.727 121.719 121.223 -0.386 0.000 2.380 130 L HA 0.369 4.467 4.340 -0.722 -0.191 0.273 130 L C 0.463 177.312 176.870 -0.036 0.000 1.138 130 L CA -0.176 54.394 54.840 -0.451 0.000 0.832 130 L CB 0.987 42.769 42.059 -0.461 0.000 1.124 130 L HN 0.098 8.167 8.230 -0.269 0.000 0.454 131 G N 4.389 113.181 108.800 -0.012 0.000 2.553 131 G HA2 0.091 3.926 3.960 -0.208 0.000 0.278 131 G HA3 0.091 4.039 3.960 -0.019 0.000 0.278 131 G C -1.218 173.649 174.900 -0.055 0.000 1.349 131 G CA -1.466 43.589 45.100 -0.075 0.000 1.037 131 G HN 0.624 8.762 8.290 -0.072 0.109 0.508 132 S N -0.716 114.945 115.700 -0.065 0.000 2.562 132 S HA -0.163 4.298 4.470 -0.015 0.000 0.256 132 S C -1.302 173.287 174.600 -0.018 0.000 1.248 132 S CA 0.894 59.076 58.200 -0.030 0.000 0.988 132 S CB 1.014 64.197 63.200 -0.030 0.000 1.035 132 S HN -0.064 8.180 8.310 -0.109 0.000 0.548 133 A N -1.677 121.141 122.820 -0.003 0.000 2.454 133 A HA 0.627 5.144 4.320 0.019 -0.185 0.302 133 A C -1.168 176.424 177.584 0.014 0.000 1.079 133 A CA -1.309 50.736 52.037 0.014 0.000 0.731 133 A CB 2.854 21.869 19.000 0.024 0.000 1.299 133 A HN 0.051 8.199 8.150 -0.003 0.000 0.413 134 M N -1.347 118.267 119.600 0.023 0.000 4.752 134 M HA 0.266 4.756 4.480 0.017 0.000 0.582 134 M C -0.670 175.649 176.300 0.030 0.000 2.135 134 M CA -0.077 55.235 55.300 0.019 0.000 0.515 134 M CB 0.462 33.066 32.600 0.007 0.000 1.472 134 M HN 0.185 8.495 8.290 0.033 0.000 0.624 135 S N 0.379 116.105 115.700 0.044 0.000 3.007 135 S HA -0.422 4.089 4.470 0.069 0.000 0.633 135 S C -0.355 174.291 174.600 0.076 0.000 3.004 135 S CA 1.788 60.025 58.200 0.062 0.000 3.245 135 S CB 0.674 63.908 63.200 0.056 0.000 0.331 135 S HN -0.039 8.297 8.310 0.042 0.000 1.768 136 R N 1.535 122.096 120.500 0.102 0.000 2.369 136 R HA 0.384 4.803 4.340 0.132 0.000 0.310 136 R C -2.141 174.223 176.300 0.107 0.000 1.141 136 R CA -2.481 53.704 56.100 0.143 0.000 1.116 136 R CB 0.072 30.506 30.300 0.223 0.000 1.135 136 R HN 0.276 8.607 8.270 0.101 0.000 0.529 137 P HA -0.083 4.323 4.420 -0.024 0.000 0.266 137 P C -1.321 175.909 177.300 -0.117 0.000 1.195 137 P CA -0.452 62.624 63.100 -0.040 0.000 0.768 137 P CB 0.822 32.479 31.700 -0.071 0.000 0.838 138 I N 2.536 123.026 120.570 -0.134 0.000 2.474 138 I HA -0.070 3.958 4.170 -0.238 0.000 0.287 138 I C -0.127 175.767 176.117 -0.371 0.000 1.048 138 I CA -0.530 60.652 61.300 -0.197 0.000 1.383 138 I CB 0.453 38.421 38.000 -0.053 0.000 1.412 138 I HN -0.145 8.011 8.210 -0.090 0.000 0.531 139 I N 5.768 126.037 120.570 -0.503 0.000 2.646 139 I HA 0.275 4.048 4.170 -0.661 0.000 0.299 139 I C -1.896 173.959 176.117 -0.437 0.000 1.036 139 I CA -2.096 58.821 61.300 -0.639 0.000 1.074 139 I CB 2.414 39.936 38.000 -0.797 0.000 1.258 139 I HN -0.020 7.860 8.210 -0.551 0.000 0.430 140 H N 1.702 120.427 119.070 -0.575 0.000 2.533 140 H HA 0.273 4.746 4.556 -0.139 0.000 0.343 140 H C 0.394 175.295 175.328 -0.712 0.000 1.160 140 H CA -1.490 54.324 56.048 -0.389 0.000 1.218 140 H CB 2.347 31.984 29.762 -0.208 0.000 1.566 140 H HN 0.138 8.005 8.280 -0.687 0.000 0.522 141 F N 0.828 120.829 119.950 0.085 0.000 2.899 141 F HA 0.153 4.700 4.527 0.033 0.000 0.337 141 F C 0.204 176.029 175.800 0.042 0.000 1.129 141 F CA -0.549 57.477 58.000 0.044 0.000 1.128 141 F CB 1.395 40.418 39.000 0.038 0.000 1.154 141 F HN 0.602 9.038 8.300 0.227 0.000 0.531 142 G N 0.019 108.903 108.800 0.140 0.000 2.189 142 G HA2 -0.325 3.684 3.960 0.082 0.000 0.267 142 G HA3 -0.325 3.660 3.960 0.042 0.000 0.267 142 G C -0.864 174.092 174.900 0.094 0.000 0.975 142 G CA 0.233 45.385 45.100 0.086 0.000 0.644 142 G HN 0.259 8.614 8.290 0.107 0.000 0.537 143 S N -0.587 115.196 115.700 0.137 0.000 2.571 143 S HA 0.219 4.748 4.470 0.100 0.000 0.284 143 S C -1.027 173.648 174.600 0.126 0.000 1.128 143 S CA -1.035 57.242 58.200 0.128 0.000 0.970 143 S CB 2.540 65.837 63.200 0.161 0.000 1.039 143 S HN -0.565 7.790 8.310 0.198 0.074 0.485 144 D N 7.512 127.977 120.400 0.109 0.000 2.178 144 D HA -0.292 4.396 4.640 0.079 0.000 0.201 144 D C 1.684 178.065 176.300 0.135 0.000 0.980 144 D CA 3.525 57.586 54.000 0.101 0.000 0.842 144 D CB 0.330 41.179 40.800 0.082 0.000 0.948 144 D HN 0.717 9.144 8.370 0.096 0.000 0.472 145 Y N -0.210 120.125 120.300 0.058 0.000 2.034 145 Y HA -0.409 4.172 4.550 0.052 0.000 0.269 145 Y C 0.992 176.953 175.900 0.102 0.000 1.125 145 Y CA 2.933 61.061 58.100 0.047 0.000 1.097 145 Y CB -0.223 38.227 38.460 -0.016 0.000 0.978 145 Y HN -0.219 8.200 8.280 0.251 0.012 0.480 146 E N -1.892 118.045 120.200 -0.438 0.000 2.171 146 E HA -0.464 3.380 4.350 -0.844 0.000 0.197 146 E C 1.981 178.472 176.600 -0.182 0.000 0.997 146 E CA 3.353 59.450 56.400 -0.506 0.000 0.810 146 E CB -0.859 28.698 29.700 -0.239 0.000 0.738 146 E HN 0.065 8.374 8.360 -0.085 0.000 0.467 147 D N -0.205 120.245 120.400 0.083 0.000 2.085 147 D HA -0.202 4.721 4.640 0.472 0.000 0.199 147 D C 2.023 178.432 176.300 0.182 0.000 0.981 147 D CA 3.109 57.256 54.000 0.246 0.000 0.834 147 D CB 0.366 41.269 40.800 0.172 0.000 0.992 147 D HN -0.123 8.216 8.370 0.050 0.061 0.457 148 R N -0.044 120.526 120.500 0.117 0.000 2.075 148 R HA -0.271 4.144 4.340 0.126 0.000 0.232 148 R C 1.922 178.297 176.300 0.124 0.000 1.126 148 R CA 2.413 58.586 56.100 0.120 0.000 0.963 148 R CB -0.413 29.954 30.300 0.112 0.000 0.858 148 R HN -0.487 7.838 8.270 0.092 0.000 0.435 149 Y N 1.026 121.263 120.300 -0.105 0.000 2.114 149 Y HA -0.448 4.058 4.550 -0.074 0.000 0.282 149 Y C 1.872 177.727 175.900 -0.077 0.000 1.165 149 Y CA 3.534 61.530 58.100 -0.174 0.000 1.148 149 Y CB -0.494 37.634 38.460 -0.553 0.000 0.972 149 Y HN 0.412 8.609 8.280 0.039 0.107 0.504 150 Y N -1.735 118.435 120.300 -0.216 0.000 2.102 150 Y HA -0.488 3.982 4.550 -0.133 0.000 0.280 150 Y C 2.424 178.329 175.900 0.008 0.000 1.178 150 Y CA 3.941 61.981 58.100 -0.100 0.000 1.146 150 Y CB -0.007 38.479 38.460 0.043 0.000 0.968 150 Y HN -0.001 8.179 8.280 0.018 0.111 0.504 151 R N -2.389 118.287 120.500 0.293 0.000 2.082 151 R HA -0.422 4.118 4.340 0.333 0.000 0.234 151 R C 2.718 179.082 176.300 0.106 0.000 1.136 151 R CA 2.217 58.455 56.100 0.230 0.000 0.935 151 R CB -1.080 29.327 30.300 0.178 0.000 0.842 151 R HN -0.443 7.842 8.270 0.247 0.133 0.430 152 E N -1.850 118.377 120.200 0.046 0.000 2.169 152 E HA -0.266 4.088 4.350 0.006 0.000 0.202 152 E C 0.789 177.415 176.600 0.043 0.000 1.016 152 E CA 2.820 59.229 56.400 0.015 0.000 0.817 152 E CB -0.279 29.441 29.700 0.032 0.000 0.736 152 E HN 0.250 8.650 8.360 0.067 0.000 0.462 153 N N -6.948 111.685 118.700 -0.112 0.000 2.238 153 N HA 0.239 4.992 4.740 0.022 0.000 0.235 153 N C 0.762 176.078 175.510 -0.322 0.000 1.209 153 N CA -0.750 52.152 53.050 -0.245 0.000 0.879 153 N CB 0.638 38.782 38.487 -0.571 0.000 1.136 153 N HN -0.581 7.534 8.380 -0.205 0.142 0.517 154 M N 0.898 120.493 119.600 -0.009 0.000 2.374 154 M HA -0.203 4.366 4.480 0.148 0.000 0.264 154 M C 0.937 177.313 176.300 0.127 0.000 1.067 154 M CA 3.495 58.876 55.300 0.134 0.000 1.103 154 M CB -0.252 32.562 32.600 0.356 0.000 1.402 154 M HN 0.168 8.380 8.290 0.094 0.134 0.444 155 H N -2.444 116.601 119.070 -0.042 0.000 2.567 155 H HA -0.088 4.473 4.556 0.009 0.000 0.276 155 H C 0.931 176.218 175.328 -0.068 0.000 1.016 155 H CA 1.815 57.843 56.048 -0.033 0.000 1.186 155 H CB -1.175 28.568 29.762 -0.032 0.000 1.351 155 H HN 0.336 8.832 8.280 0.414 0.033 0.605 156 R N -2.181 118.097 120.500 -0.370 0.000 2.509 156 R HA 0.162 4.362 4.340 -0.235 0.000 0.297 156 R C -0.250 175.940 176.300 -0.183 0.000 0.951 156 R CA -0.613 55.288 56.100 -0.332 0.000 1.103 156 R CB 0.776 30.791 30.300 -0.475 0.000 1.283 156 R HN -0.502 7.359 8.270 -0.399 0.169 0.534 157 Y N 1.701 121.915 120.300 -0.143 0.000 2.334 157 Y HA 0.009 4.461 4.550 -0.163 0.000 0.325 157 Y C -1.820 174.046 175.900 -0.056 0.000 1.308 157 Y CA -1.989 56.031 58.100 -0.133 0.000 1.389 157 Y CB -0.365 37.993 38.460 -0.170 0.000 1.328 157 Y HN -0.645 7.530 8.280 0.020 0.117 0.532 158 P HA 0.111 4.706 4.420 0.291 0.000 0.271 158 P C -1.568 175.840 177.300 0.180 0.000 1.218 158 P CA -0.184 63.046 63.100 0.218 0.000 0.780 158 P CB 1.053 32.921 31.700 0.280 0.000 0.901 159 N N -2.257 116.545 118.700 0.170 0.000 2.171 159 N HA -0.042 4.916 4.740 0.107 -0.153 0.212 159 N C -0.912 174.653 175.510 0.092 0.000 1.184 159 N CA -0.268 52.853 53.050 0.118 0.000 0.888 159 N CB 1.875 40.423 38.487 0.102 0.000 1.038 159 N HN 0.300 8.804 8.380 0.206 0.000 0.517 160 Q N -3.523 116.343 119.800 0.111 0.000 2.605 160 Q HA 0.621 5.069 4.340 0.039 -0.085 0.296 160 Q C -1.389 174.674 176.000 0.105 0.000 1.056 160 Q CA -1.704 54.142 55.803 0.072 0.000 0.778 160 Q CB 4.610 33.373 28.738 0.042 0.000 1.497 160 Q HN -0.698 7.669 8.270 0.162 0.000 0.443 161 V N -5.426 114.527 119.914 0.065 0.000 3.113 161 V HA 0.441 4.675 4.120 0.191 0.000 0.316 161 V C -2.828 173.351 176.094 0.141 0.000 1.125 161 V CA -2.756 59.618 62.300 0.125 0.000 1.026 161 V CB 3.336 35.206 31.823 0.080 0.000 1.080 161 V HN 0.276 8.470 8.190 0.007 0.000 0.444 162 Y N 1.209 121.583 120.300 0.123 0.000 2.356 162 Y HA 0.677 5.559 4.550 0.228 -0.196 0.334 162 Y C -0.782 175.294 175.900 0.294 0.000 0.958 162 Y CA -1.121 57.090 58.100 0.184 0.000 1.196 162 Y CB 1.210 39.719 38.460 0.083 0.000 1.137 162 Y HN 0.161 8.639 8.280 0.331 0.000 0.485 163 Y N 1.637 122.046 120.300 0.182 0.000 2.857 163 Y HA 0.490 5.138 4.550 0.163 0.000 0.318 163 Y C -2.748 173.157 175.900 0.008 0.000 1.313 163 Y CA -2.874 55.274 58.100 0.079 0.000 1.117 163 Y CB 2.403 40.804 38.460 -0.099 0.000 1.344 163 Y HN 0.985 9.563 8.280 0.496 0.000 0.525 164 R N -1.734 118.372 120.500 -0.657 0.000 2.686 164 R HA 0.506 4.398 4.340 -0.747 0.000 0.286 164 R C -2.430 173.447 176.300 -0.705 0.000 0.969 164 R CA -3.323 52.337 56.100 -0.734 0.000 0.898 164 R CB 2.715 32.660 30.300 -0.592 0.000 1.183 164 R HN 0.396 8.316 8.270 -0.583 0.000 0.456 165 P HA 0.072 4.466 4.420 -0.042 0.000 0.274 165 P C -0.126 177.244 177.300 0.115 0.000 1.260 165 P CA -0.694 62.324 63.100 -0.137 0.000 0.793 165 P CB 0.717 32.349 31.700 -0.113 0.000 1.048 166 M N -1.675 118.003 119.600 0.131 0.000 1.921 166 M HA -0.075 4.689 4.480 0.096 -0.227 0.243 166 M C 0.595 176.906 176.300 0.019 0.000 1.280 166 M CA 0.963 56.293 55.300 0.051 0.000 0.988 166 M CB 0.941 33.494 32.600 -0.078 0.000 1.336 166 M HN 0.055 8.421 8.290 0.126 0.000 0.496 167 D N -3.673 116.722 120.400 -0.008 0.000 2.983 167 D HA -0.302 4.335 4.640 -0.004 0.000 0.225 167 D C -0.749 175.562 176.300 0.019 0.000 1.174 167 D CA 1.775 55.776 54.000 0.002 0.000 0.831 167 D CB -0.610 40.192 40.800 0.004 0.000 1.104 167 D HN 0.367 8.712 8.370 -0.042 0.000 0.421 168 E N -3.262 116.967 120.200 0.048 0.000 2.521 168 E HA 0.033 4.412 4.350 0.049 0.000 0.199 168 E C -1.674 175.031 176.600 0.174 0.000 1.006 168 E CA 0.580 57.022 56.400 0.069 0.000 1.630 168 E CB 1.944 31.657 29.700 0.022 0.000 2.725 168 E HN 0.027 8.383 8.360 0.059 0.039 1.103 169 Y N -0.605 119.720 120.300 0.041 0.000 2.534 169 Y HA 0.222 4.821 4.550 0.083 0.000 0.345 169 Y C -2.864 173.162 175.900 0.210 0.000 1.031 169 Y CA -0.845 57.330 58.100 0.126 0.000 1.022 169 Y CB 2.906 41.428 38.460 0.103 0.000 1.292 169 Y HN -0.790 7.630 8.280 0.234 0.000 0.459 170 S N 2.597 118.113 115.700 -0.306 0.000 2.597 170 S HA 0.108 4.016 4.470 -0.937 0.000 0.274 170 S C -2.034 172.290 174.600 -0.459 0.000 1.132 170 S CA -0.431 57.472 58.200 -0.496 0.000 0.835 170 S CB 2.601 65.571 63.200 -0.384 0.000 1.092 170 S HN 0.153 8.150 8.310 -0.522 0.000 0.457 171 N N 0.596 119.014 118.700 -0.471 0.000 3.856 171 N HA 0.017 4.620 4.740 -0.229 0.000 0.237 171 N C -1.096 174.174 175.510 -0.401 0.000 1.351 171 N CA 0.298 53.170 53.050 -0.297 0.000 0.805 171 N CB 0.626 39.001 38.487 -0.187 0.000 1.487 171 N HN 0.042 7.976 8.380 -0.744 0.000 0.431 172 Q N -0.520 119.109 119.800 -0.284 0.000 1.896 172 Q HA -0.118 3.880 4.340 -0.569 0.000 0.205 172 Q C 0.333 176.136 176.000 -0.328 0.000 0.978 172 Q CA 2.331 57.928 55.803 -0.343 0.000 0.850 172 Q CB 0.134 28.786 28.738 -0.144 0.000 0.908 172 Q HN 0.321 8.484 8.270 -0.178 0.000 0.431 173 N N -3.432 115.188 118.700 -0.133 0.000 2.414 173 N HA 0.100 4.804 4.740 -0.061 0.000 0.177 173 N C 2.086 177.627 175.510 0.052 0.000 1.062 173 N CA 1.314 54.341 53.050 -0.039 0.000 0.890 173 N CB 0.181 38.671 38.487 0.004 0.000 1.070 173 N HN -0.183 8.140 8.380 -0.095 0.000 0.454 174 N N 1.742 120.465 118.700 0.039 0.000 2.289 174 N HA -0.306 4.535 4.740 0.167 0.000 0.184 174 N C 0.860 176.479 175.510 0.181 0.000 1.016 174 N CA 3.271 56.383 53.050 0.103 0.000 0.872 174 N CB -0.279 38.225 38.487 0.030 0.000 0.973 174 N HN -0.391 8.121 8.380 -0.014 -0.141 0.433 175 F N -2.957 116.913 119.950 -0.132 0.000 2.583 175 F HA -0.189 4.245 4.527 -0.155 0.000 0.297 175 F C -0.535 175.343 175.800 0.131 0.000 1.131 175 F CA 2.073 60.003 58.000 -0.116 0.000 1.467 175 F CB -0.082 38.723 39.000 -0.324 0.000 1.097 175 F HN -0.270 8.051 8.300 0.073 0.022 0.586 176 V N -3.069 116.939 119.914 0.156 0.000 3.379 176 V HA -0.131 4.033 4.120 0.074 0.000 0.249 176 V C 0.690 176.861 176.094 0.128 0.000 1.184 176 V CA 1.159 63.521 62.300 0.104 0.000 1.106 176 V CB 0.913 32.776 31.823 0.066 0.000 0.826 176 V HN -0.213 7.865 8.190 0.161 0.209 0.465 177 H N 3.124 122.250 119.070 0.093 0.000 2.267 177 H HA -0.441 4.147 4.556 0.053 0.000 0.297 177 H C 1.835 177.215 175.328 0.086 0.000 1.080 177 H CA 5.171 61.268 56.048 0.081 0.000 1.278 177 H CB 0.280 30.092 29.762 0.084 0.000 1.365 177 H HN -0.534 7.814 8.280 0.294 0.108 0.489 178 D N -1.641 118.941 120.400 0.303 0.000 2.117 178 D HA -0.235 4.495 4.640 0.151 0.000 0.197 178 D C 1.792 178.176 176.300 0.139 0.000 0.987 178 D CA 3.304 57.431 54.000 0.211 0.000 0.829 178 D CB -0.227 40.719 40.800 0.244 0.000 0.961 178 D HN -0.616 7.979 8.370 0.375 0.000 0.460 179 c N -0.230 118.487 118.600 0.195 0.000 2.413 179 c HA -0.232 4.591 4.570 0.272 -0.089 0.278 179 c C 2.303 176.442 174.090 0.083 0.000 1.224 179 c CA 2.656 59.093 56.329 0.181 0.000 1.732 179 c CB -1.450 41.155 42.510 0.159 0.000 2.050 179 c HN 0.009 8.373 8.230 0.223 0.000 0.463 180 V N 1.171 121.112 119.914 0.045 0.000 2.295 180 V HA -0.523 3.617 4.120 0.033 0.000 0.246 180 V C 2.118 178.196 176.094 -0.026 0.000 1.049 180 V CA 4.263 66.565 62.300 0.004 0.000 1.024 180 V CB -0.310 31.486 31.823 -0.044 0.000 0.648 180 V HN 0.420 8.535 8.190 0.053 0.107 0.447 181 N N -2.066 116.607 118.700 -0.045 0.000 2.430 181 N HA -0.269 4.440 4.740 -0.052 0.000 0.186 181 N C 2.035 177.476 175.510 -0.116 0.000 1.032 181 N CA 2.701 55.715 53.050 -0.059 0.000 0.893 181 N CB 0.310 38.785 38.487 -0.020 0.000 0.957 181 N HN -0.355 8.008 8.380 -0.028 0.000 0.442 182 I N -0.218 120.247 120.570 -0.175 0.000 2.499 182 I HA -0.142 3.827 4.170 -0.336 0.000 0.243 182 I C 1.240 177.235 176.117 -0.203 0.000 1.085 182 I CA 2.231 63.344 61.300 -0.311 0.000 1.422 182 I CB -0.240 37.373 38.000 -0.644 0.000 1.165 182 I HN -0.414 7.550 8.210 -0.125 0.172 0.440 183 T N 2.931 117.455 114.554 -0.050 0.000 2.653 183 T HA -0.478 3.873 4.350 0.002 0.000 0.268 183 T C 2.539 177.263 174.700 0.040 0.000 1.035 183 T CA 4.519 66.648 62.100 0.050 0.000 1.154 183 T CB -0.508 68.471 68.868 0.185 0.000 0.862 183 T HN 0.166 8.408 8.240 0.003 0.000 0.441 184 I N -0.100 120.497 120.570 0.045 0.000 2.076 184 I HA -0.476 3.793 4.170 0.165 0.000 0.237 184 I C 2.243 178.401 176.117 0.070 0.000 1.059 184 I CA 3.727 65.076 61.300 0.082 0.000 1.317 184 I CB -0.360 37.658 38.000 0.030 0.000 1.037 184 I HN 0.158 8.380 8.210 0.024 0.003 0.398 185 K N -0.073 120.319 120.400 -0.013 0.000 2.127 185 K HA -0.441 3.885 4.320 0.009 0.000 0.208 185 K C 2.410 178.977 176.600 -0.055 0.000 1.047 185 K CA 3.197 59.464 56.287 -0.034 0.000 0.927 185 K CB -0.540 31.906 32.500 -0.090 0.000 0.716 185 K HN -0.567 7.657 8.250 -0.045 0.000 0.450 186 Q N -3.144 116.574 119.800 -0.138 0.000 2.124 186 Q HA -0.284 3.925 4.340 -0.219 0.000 0.202 186 Q C 2.937 178.856 176.000 -0.134 0.000 0.977 186 Q CA 2.685 58.351 55.803 -0.228 0.000 0.850 186 Q CB -0.475 27.977 28.738 -0.477 0.000 0.901 186 Q HN -0.016 8.042 8.270 -0.145 0.124 0.429 187 H N -1.566 117.510 119.070 0.009 0.000 2.529 187 H HA -0.130 4.433 4.556 0.013 0.000 0.277 187 H C 1.940 177.304 175.328 0.061 0.000 0.999 187 H CA 2.520 58.610 56.048 0.070 0.000 1.256 187 H CB 0.338 30.232 29.762 0.220 0.000 1.402 187 H HN -0.167 8.088 8.280 0.135 0.105 0.566 188 T N 1.704 116.376 114.554 0.197 0.000 2.735 188 T HA -0.174 4.263 4.350 0.145 0.000 0.256 188 T C 1.782 176.496 174.700 0.022 0.000 1.042 188 T CA 3.101 65.279 62.100 0.131 0.000 1.147 188 T CB -0.067 68.886 68.868 0.142 0.000 0.865 188 T HN -0.593 7.613 8.240 0.169 0.135 0.421 189 V N 3.958 123.867 119.914 -0.008 0.000 2.324 189 V HA -0.338 3.764 4.120 -0.029 0.000 0.250 189 V C 2.853 178.918 176.094 -0.048 0.000 1.060 189 V CA 4.549 66.827 62.300 -0.037 0.000 1.042 189 V CB -0.808 30.978 31.823 -0.062 0.000 0.650 189 V HN 0.352 8.537 8.190 -0.009 0.000 0.450 190 T N 0.083 114.603 114.554 -0.056 0.000 2.665 190 T HA -0.323 3.991 4.350 -0.061 0.000 0.268 190 T C 1.312 175.974 174.700 -0.064 0.000 1.035 190 T CA 4.941 67.006 62.100 -0.059 0.000 1.151 190 T CB -0.401 68.428 68.868 -0.064 0.000 0.862 190 T HN -0.144 8.060 8.240 -0.060 0.000 0.438 191 T N -0.544 113.957 114.554 -0.088 0.000 2.746 191 T HA -0.295 3.973 4.350 -0.137 0.000 0.267 191 T C 1.756 176.403 174.700 -0.087 0.000 1.039 191 T CA 3.858 65.878 62.100 -0.133 0.000 1.142 191 T CB -0.723 67.994 68.868 -0.252 0.000 0.866 191 T HN -0.421 7.696 8.240 -0.075 0.078 0.444 192 T N 0.880 115.398 114.554 -0.060 0.000 2.788 192 T HA -0.243 4.246 4.350 -0.041 -0.164 0.268 192 T C 2.043 176.719 174.700 -0.040 0.000 1.044 192 T CA 3.865 65.940 62.100 -0.042 0.000 1.139 192 T CB -0.693 68.158 68.868 -0.028 0.000 0.867 192 T HN -0.159 8.050 8.240 -0.053 0.000 0.454 193 T N 0.090 114.619 114.554 -0.042 0.000 3.023 193 T HA -0.127 4.204 4.350 -0.031 0.000 0.266 193 T C 1.337 176.014 174.700 -0.038 0.000 1.093 193 T CA 2.170 64.248 62.100 -0.037 0.000 1.129 193 T CB 0.046 68.893 68.868 -0.035 0.000 0.899 193 T HN -0.492 7.697 8.240 -0.047 0.023 0.491 194 K N -1.130 119.241 120.400 -0.048 0.000 2.366 194 K HA -0.056 4.239 4.320 -0.042 0.000 0.198 194 K C 0.502 177.072 176.600 -0.049 0.000 1.044 194 K CA -0.267 55.990 56.287 -0.051 0.000 0.973 194 K CB 0.409 32.869 32.500 -0.066 0.000 0.767 194 K HN -0.698 7.393 8.250 -0.056 0.125 0.475 195 G N -0.927 107.844 108.800 -0.048 0.000 2.414 195 G HA2 -0.337 3.600 3.960 -0.038 0.000 0.256 195 G HA3 -0.337 3.601 3.960 -0.036 0.000 0.256 195 G C -1.459 173.409 174.900 -0.054 0.000 1.128 195 G CA 0.106 45.180 45.100 -0.043 0.000 0.944 195 G HN -0.259 7.851 8.290 -0.051 0.149 0.500 196 E N -1.823 118.337 120.200 -0.067 0.000 2.454 196 E HA 0.216 4.526 4.350 -0.067 0.000 0.279 196 E C -2.455 174.098 176.600 -0.077 0.000 1.029 196 E CA -1.494 54.854 56.400 -0.087 0.000 0.831 196 E CB 4.092 33.705 29.700 -0.144 0.000 1.405 196 E HN -0.244 8.011 8.360 -0.063 0.068 0.463 197 N N -1.256 117.402 118.700 -0.071 0.000 2.718 197 N HA 0.219 4.945 4.740 -0.024 0.000 0.260 197 N C -1.014 174.534 175.510 0.064 0.000 1.089 197 N CA -0.198 52.845 53.050 -0.012 0.000 1.021 197 N CB 1.834 40.335 38.487 0.023 0.000 1.618 197 N HN 0.146 8.476 8.380 -0.082 0.000 0.554 198 F N 3.298 123.250 119.950 0.002 0.000 2.480 198 F HA 0.058 4.584 4.527 -0.002 0.000 0.319 198 F C 0.928 176.738 175.800 0.017 0.000 1.230 198 F CA 0.182 58.188 58.000 0.009 0.000 1.285 198 F CB 0.543 39.557 39.000 0.023 0.000 1.208 198 F HN 0.122 8.514 8.300 0.154 0.000 0.579 199 T N -2.655 112.027 114.554 0.213 0.000 2.922 199 T HA 0.120 4.529 4.350 0.098 0.000 0.281 199 T C 0.422 175.155 174.700 0.055 0.000 1.005 199 T CA -1.967 60.196 62.100 0.104 0.000 0.982 199 T CB 2.695 71.614 68.868 0.085 0.000 1.158 199 T HN -0.541 7.816 8.240 0.195 0.000 0.566 200 E N -0.512 119.711 120.200 0.039 0.000 2.204 200 E HA -0.233 4.126 4.350 0.016 0.000 0.195 200 E C 1.807 178.410 176.600 0.004 0.000 0.990 200 E CA 3.453 59.865 56.400 0.020 0.000 0.821 200 E CB -0.155 29.560 29.700 0.024 0.000 0.750 200 E HN 0.546 8.932 8.360 0.043 0.000 0.477 201 T N 1.009 115.570 114.554 0.012 0.000 2.643 201 T HA -0.294 4.067 4.350 0.018 0.000 0.264 201 T C 2.152 176.825 174.700 -0.046 0.000 1.045 201 T CA 4.455 66.561 62.100 0.011 0.000 1.155 201 T CB -0.561 68.337 68.868 0.049 0.000 0.863 201 T HN -0.218 8.021 8.240 0.029 0.018 0.420 202 D N 1.967 122.298 120.400 -0.116 0.000 2.263 202 D HA -0.151 4.376 4.640 -0.189 0.000 0.208 202 D C 2.561 178.627 176.300 -0.389 0.000 0.971 202 D CA 3.804 57.603 54.000 -0.336 0.000 0.867 202 D CB -0.202 40.117 40.800 -0.801 0.000 0.929 202 D HN -0.479 7.854 8.370 -0.062 0.000 0.492 203 V N 0.806 120.588 119.914 -0.220 0.000 2.346 203 V HA -0.411 3.611 4.120 -0.162 0.000 0.244 203 V C 1.127 177.169 176.094 -0.087 0.000 1.037 203 V CA 3.875 66.096 62.300 -0.131 0.000 1.029 203 V CB 0.010 31.808 31.823 -0.042 0.000 0.663 203 V HN -0.582 7.351 8.190 -0.133 0.177 0.454 204 K N -0.009 120.364 120.400 -0.044 0.000 2.152 204 K HA -0.362 3.958 4.320 -0.001 0.000 0.206 204 K C 2.903 179.526 176.600 0.039 0.000 1.048 204 K CA 3.550 59.839 56.287 0.003 0.000 0.933 204 K CB -0.252 32.267 32.500 0.030 0.000 0.721 204 K HN 0.109 8.221 8.250 -0.040 0.114 0.447 205 M N -1.103 118.500 119.600 0.005 0.000 2.099 205 M HA -0.361 4.324 4.480 0.341 0.000 0.262 205 M C 2.047 178.322 176.300 -0.041 0.000 1.067 205 M CA 3.700 59.044 55.300 0.074 0.000 1.124 205 M CB 0.161 32.725 32.600 -0.060 0.000 1.353 205 M HN -0.226 8.017 8.290 -0.057 0.013 0.410 206 M N -0.628 118.832 119.600 -0.232 0.000 2.149 206 M HA -0.477 3.844 4.480 -0.265 0.000 0.261 206 M C 2.334 178.582 176.300 -0.086 0.000 1.064 206 M CA 4.115 59.292 55.300 -0.204 0.000 1.102 206 M CB -0.155 32.345 32.600 -0.168 0.000 1.369 206 M HN -0.450 7.673 8.290 -0.279 0.000 0.408 207 E N -2.202 117.961 120.200 -0.062 0.000 2.085 207 E HA -0.367 3.946 4.350 -0.062 0.000 0.194 207 E C 2.775 179.335 176.600 -0.066 0.000 0.994 207 E CA 3.566 59.931 56.400 -0.059 0.000 0.801 207 E CB -0.686 28.981 29.700 -0.054 0.000 0.743 207 E HN 0.394 8.605 8.360 -0.063 0.111 0.453 208 R N -2.036 118.429 120.500 -0.058 0.000 2.070 208 R HA -0.191 4.254 4.340 -0.113 -0.173 0.233 208 R C 2.591 178.816 176.300 -0.124 0.000 1.137 208 R CA 2.805 58.840 56.100 -0.110 0.000 0.945 208 R CB -0.097 30.102 30.300 -0.169 0.000 0.845 208 R HN -0.673 7.579 8.270 -0.018 0.007 0.430 209 V N -1.344 118.505 119.914 -0.109 0.000 2.229 209 V HA -0.290 3.747 4.120 -0.139 0.000 0.243 209 V C 1.992 178.054 176.094 -0.054 0.000 1.042 209 V CA 3.222 65.463 62.300 -0.099 0.000 1.000 209 V CB -1.374 30.415 31.823 -0.056 0.000 0.637 209 V HN -0.720 7.421 8.190 -0.081 0.000 0.446 210 V N 0.413 120.310 119.914 -0.028 0.000 2.370 210 V HA -0.480 3.658 4.120 0.029 0.000 0.252 210 V C 2.737 178.825 176.094 -0.009 0.000 1.068 210 V CA 3.581 65.884 62.300 0.005 0.000 1.061 210 V CB -1.672 30.165 31.823 0.025 0.000 0.656 210 V HN -0.006 8.160 8.190 -0.039 0.000 0.455 211 E N -0.813 119.366 120.200 -0.036 0.000 2.005 211 E HA -0.470 3.866 4.350 -0.024 0.000 0.198 211 E C 2.579 179.163 176.600 -0.027 0.000 1.010 211 E CA 3.422 59.800 56.400 -0.037 0.000 0.825 211 E CB -0.155 29.507 29.700 -0.064 0.000 0.769 211 E HN -0.638 7.686 8.360 -0.053 0.004 0.456 212 Q N -1.674 118.097 119.800 -0.050 0.000 2.112 212 Q HA -0.315 4.005 4.340 -0.032 0.000 0.206 212 Q C 2.783 178.769 176.000 -0.024 0.000 0.987 212 Q CA 2.783 58.559 55.803 -0.046 0.000 0.858 212 Q CB -0.269 28.419 28.738 -0.084 0.000 0.905 212 Q HN -0.622 7.605 8.270 -0.072 0.000 0.420 213 M N -0.842 118.745 119.600 -0.022 0.000 2.159 213 M HA -0.285 4.186 4.480 -0.015 0.000 0.263 213 M C 2.616 178.909 176.300 -0.011 0.000 1.063 213 M CA 4.247 59.540 55.300 -0.012 0.000 1.110 213 M CB -0.193 32.408 32.600 0.002 0.000 1.374 213 M HN 0.530 8.799 8.290 -0.030 0.003 0.411 214 c N 0.085 118.685 118.600 0.001 0.000 2.466 214 c HA -0.279 4.261 4.570 -0.050 0.000 0.278 214 c C 2.018 176.154 174.090 0.075 0.000 1.288 214 c CA 3.798 60.131 56.329 0.007 0.000 1.722 214 c CB -1.752 40.775 42.510 0.028 0.000 2.017 214 c HN 0.032 8.110 8.230 0.004 0.154 0.488 215 I N 0.177 120.796 120.570 0.080 0.000 2.252 215 I HA -0.533 3.771 4.170 0.223 0.000 0.245 215 I C 2.068 178.275 176.117 0.150 0.000 1.102 215 I CA 4.206 65.591 61.300 0.141 0.000 1.385 215 I CB -0.615 37.429 38.000 0.074 0.000 1.064 215 I HN 0.429 8.592 8.210 0.040 0.071 0.414 216 T N 1.609 116.200 114.554 0.061 0.000 2.788 216 T HA -0.347 4.024 4.350 0.035 0.000 0.268 216 T C 2.141 176.850 174.700 0.015 0.000 1.044 216 T CA 4.594 66.711 62.100 0.029 0.000 1.139 216 T CB -0.823 68.045 68.868 -0.001 0.000 0.867 216 T HN 0.511 8.658 8.240 0.033 0.113 0.454 217 Q N 2.163 121.962 119.800 -0.003 0.000 2.046 217 Q HA -0.279 4.025 4.340 -0.061 0.000 0.200 217 Q C 1.766 177.760 176.000 -0.010 0.000 0.975 217 Q CA 2.947 58.714 55.803 -0.060 0.000 0.836 217 Q CB -0.406 28.218 28.738 -0.190 0.000 0.896 217 Q HN -0.390 7.881 8.270 0.000 0.000 0.428 218 Y N 1.792 122.087 120.300 -0.009 0.000 2.114 218 Y HA -0.433 4.204 4.550 0.146 0.000 0.282 218 Y C 1.965 177.885 175.900 0.034 0.000 1.165 218 Y CA 3.476 61.630 58.100 0.089 0.000 1.148 218 Y CB -0.224 38.352 38.460 0.195 0.000 0.972 218 Y HN 0.363 8.764 8.280 0.202 0.000 0.504 219 E N -1.164 118.965 120.200 -0.118 0.000 2.038 219 E HA -0.374 3.754 4.350 -0.370 0.000 0.195 219 E C 3.080 179.577 176.600 -0.173 0.000 1.000 219 E CA 3.332 59.615 56.400 -0.195 0.000 0.803 219 E CB -0.418 29.267 29.700 -0.024 0.000 0.750 219 E HN 0.220 8.667 8.360 0.146 0.000 0.448 220 R N -2.451 117.994 120.500 -0.092 0.000 2.127 220 R HA -0.209 4.106 4.340 -0.041 0.000 0.238 220 R C 1.807 178.070 176.300 -0.062 0.000 1.134 220 R CA 2.304 58.370 56.100 -0.057 0.000 0.975 220 R CB -0.346 29.933 30.300 -0.035 0.000 0.865 220 R HN -0.571 7.583 8.270 -0.064 0.078 0.447 221 E N -2.191 117.951 120.200 -0.097 0.000 2.076 221 E HA -0.109 4.232 4.350 -0.014 0.000 0.190 221 E C 2.565 179.103 176.600 -0.105 0.000 0.979 221 E CA 2.780 59.141 56.400 -0.066 0.000 0.807 221 E CB 0.414 30.107 29.700 -0.013 0.000 0.761 221 E HN -0.382 7.771 8.360 -0.130 0.129 0.454 222 S N 1.479 117.011 115.700 -0.280 0.000 2.400 222 S HA -0.353 4.044 4.470 -0.121 0.000 0.232 222 S C 1.767 176.371 174.600 0.008 0.000 1.025 222 S CA 3.887 61.947 58.200 -0.233 0.000 0.993 222 S CB -0.633 62.210 63.200 -0.596 0.000 0.808 222 S HN 0.465 8.331 8.310 -0.453 0.173 0.478 223 Q N 0.719 120.518 119.800 -0.002 0.000 2.437 223 Q HA -0.197 4.268 4.340 0.208 0.000 0.210 223 Q C 1.544 177.587 176.000 0.073 0.000 0.972 223 Q CA 2.304 58.161 55.803 0.089 0.000 0.903 223 Q CB -0.176 28.593 28.738 0.051 0.000 0.967 223 Q HN -0.162 8.047 8.270 -0.072 0.018 0.486 224 A N -0.119 122.735 122.820 0.057 0.000 1.861 224 A HA -0.201 4.133 4.320 0.024 0.000 0.212 224 A C 0.883 178.520 177.584 0.090 0.000 1.199 224 A CA 2.489 54.559 52.037 0.055 0.000 0.613 224 A CB -0.214 18.818 19.000 0.054 0.000 0.846 224 A HN 0.079 8.081 8.150 0.044 0.174 0.446 225 Y N 0.697 120.988 120.300 -0.015 0.000 2.097 225 Y HA -0.460 4.082 4.550 -0.013 0.000 0.282 225 Y C 2.263 178.181 175.900 0.030 0.000 1.152 225 Y CA 3.387 61.484 58.100 -0.006 0.000 1.136 225 Y CB -0.044 38.399 38.460 -0.028 0.000 0.975 225 Y HN -0.774 7.633 8.280 0.212 0.000 0.498 226 Y N 0.573 120.802 120.300 -0.118 0.000 2.207 226 Y HA -0.376 4.005 4.550 -0.281 0.000 0.287 226 Y C 1.301 177.118 175.900 -0.140 0.000 1.156 226 Y CA 2.886 60.882 58.100 -0.173 0.000 1.182 226 Y CB -0.161 38.251 38.460 -0.080 0.000 0.979 226 Y HN 0.474 8.811 8.280 0.275 0.108 0.521 227 Q N -2.000 117.647 119.800 -0.255 0.000 2.311 227 Q HA -0.180 3.861 4.340 -0.499 0.000 0.203 227 Q C 0.608 176.471 176.000 -0.228 0.000 0.954 227 Q CA 0.769 56.389 55.803 -0.305 0.000 0.885 227 Q CB 0.218 28.865 28.738 -0.151 0.000 0.963 227 Q HN -0.563 7.528 8.270 -0.058 0.144 0.471 228 R N 0.000 120.395 120.500 -0.175 0.000 2.786 228 R HA 0.000 4.278 4.340 -0.104 0.000 0.208 228 R CA 0.000 56.012 56.100 -0.146 0.000 0.921 228 R CB 0.000 30.223 30.300 -0.128 0.000 0.687 228 R HN 0.000 8.084 8.270 -0.145 0.099 0.535