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 1hjn_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 4.355 4.340 0.025 0.000 0.249 125 L C 0.000 176.934 176.870 0.107 0.000 1.165 125 L CA 0.000 54.867 54.840 0.044 0.000 0.813 125 L CB 0.000 42.079 42.059 0.033 0.000 0.961 126 G N 0.716 109.617 108.800 0.169 0.000 2.920 126 G HA2 0.102 4.147 3.960 0.143 0.000 0.208 126 G HA3 0.102 4.115 3.960 0.089 0.000 0.208 126 G C -0.072 174.906 174.900 0.131 0.000 1.159 126 G CA -0.022 45.162 45.100 0.140 0.000 0.784 126 G HN 0.405 8.815 8.290 0.201 0.000 0.535 127 G N -0.884 108.029 108.800 0.189 0.000 2.743 127 G HA2 -0.123 3.851 3.960 0.023 0.000 0.192 127 G HA3 -0.123 3.896 3.960 0.099 0.000 0.192 127 G C -2.216 172.707 174.900 0.038 0.000 1.077 127 G CA -0.570 44.586 45.100 0.093 0.000 0.956 127 G HN -0.425 7.965 8.290 0.278 0.067 0.556 128 Y N -1.098 119.237 120.300 0.057 0.000 2.534 128 Y HA 0.021 4.565 4.550 -0.010 0.000 0.329 128 Y C -1.320 174.610 175.900 0.050 0.000 1.154 128 Y CA -0.887 57.255 58.100 0.070 0.000 1.192 128 Y CB 2.248 40.830 38.460 0.203 0.000 1.275 128 Y HN -0.532 7.997 8.280 0.414 0.000 0.491 129 M N -1.800 117.796 119.600 -0.005 0.000 2.948 129 M HA 0.348 4.672 4.480 -0.261 0.000 0.278 129 M C -1.870 173.915 176.300 -0.858 0.000 1.293 129 M CA -0.964 54.141 55.300 -0.324 0.000 0.777 129 M CB 4.368 36.858 32.600 -0.183 0.000 1.713 129 M HN 0.625 8.905 8.290 -0.017 0.000 0.444 130 L N -1.697 119.042 121.223 -0.806 0.000 2.482 130 L HA 0.355 4.197 4.340 -1.047 -0.130 0.242 130 L C -0.776 176.067 176.870 -0.045 0.000 1.210 130 L CA -0.345 54.127 54.840 -0.615 0.000 0.819 130 L CB 1.553 43.433 42.059 -0.298 0.000 1.203 130 L HN 0.071 8.011 8.230 -0.484 0.000 0.495 131 G N -2.365 106.464 108.800 0.049 0.000 3.140 131 G HA2 0.390 4.464 3.960 -0.060 0.000 0.271 131 G HA3 0.390 4.479 3.960 0.214 0.000 0.271 131 G C -0.895 174.021 174.900 0.026 0.000 1.370 131 G CA -0.844 44.298 45.100 0.070 0.000 1.014 131 G HN -0.224 8.067 8.290 0.001 0.000 0.541 132 S N -0.644 115.057 115.700 0.001 0.000 2.617 132 S HA 0.002 4.488 4.470 0.028 0.000 0.255 132 S C -0.647 173.967 174.600 0.024 0.000 1.318 132 S CA 0.909 59.118 58.200 0.015 0.000 0.978 132 S CB 1.039 64.242 63.200 0.005 0.000 0.961 132 S HN 0.009 8.546 8.310 -0.050 -0.258 0.582 133 A N -1.599 121.238 122.820 0.030 0.000 2.384 133 A HA 0.825 5.360 4.320 0.048 -0.186 0.312 133 A C -0.659 176.946 177.584 0.035 0.000 1.113 133 A CA -1.063 50.998 52.037 0.040 0.000 0.779 133 A CB 2.766 21.791 19.000 0.042 0.000 1.307 133 A HN 0.021 8.187 8.150 0.026 0.000 0.436 134 M N -1.702 117.924 119.600 0.043 0.000 3.767 134 M HA 0.393 4.892 4.480 0.032 0.000 0.327 134 M C -1.663 174.665 176.300 0.046 0.000 1.529 134 M CA -0.758 54.565 55.300 0.038 0.000 0.871 134 M CB 1.500 34.120 32.600 0.033 0.000 2.008 134 M HN -0.079 8.242 8.290 0.052 0.000 0.485 135 S N 0.562 116.287 115.700 0.042 0.000 2.580 135 S HA -0.038 4.460 4.470 0.046 0.000 0.266 135 S C -0.464 174.174 174.600 0.063 0.000 1.354 135 S CA -0.066 58.161 58.200 0.046 0.000 1.008 135 S CB 0.335 63.557 63.200 0.036 0.000 0.898 135 S HN -0.105 8.226 8.310 0.035 0.000 0.555 136 R N 1.624 122.168 120.500 0.074 0.000 2.220 136 R HA 0.171 4.583 4.340 0.119 0.000 0.340 136 R C -2.007 174.362 176.300 0.114 0.000 1.076 136 R CA -1.603 54.562 56.100 0.109 0.000 0.920 136 R CB -0.116 30.255 30.300 0.118 0.000 1.062 136 R HN 0.274 8.580 8.270 0.061 0.000 0.469 137 P HA 0.074 4.532 4.420 0.063 0.000 0.275 137 P C -1.512 175.850 177.300 0.104 0.000 1.228 137 P CA -0.486 62.658 63.100 0.074 0.000 0.786 137 P CB 0.806 32.528 31.700 0.037 0.000 0.927 138 I N 0.889 121.515 120.570 0.094 0.000 2.460 138 I HA 0.141 4.480 4.170 0.281 0.000 0.298 138 I C -0.807 175.322 176.117 0.020 0.000 0.989 138 I CA -0.561 60.827 61.300 0.148 0.000 1.173 138 I CB 2.077 40.182 38.000 0.175 0.000 1.338 138 I HN 0.084 8.336 8.210 0.069 0.000 0.456 139 I N 5.398 125.922 120.570 -0.077 0.000 2.571 139 I HA 0.157 4.234 4.170 -0.156 0.000 0.286 139 I C -1.391 174.499 176.117 -0.380 0.000 1.134 139 I CA -1.237 59.908 61.300 -0.257 0.000 1.052 139 I CB 2.547 40.300 38.000 -0.413 0.000 1.237 139 I HN 0.139 8.323 8.210 -0.043 0.000 0.435 140 H N 4.861 123.671 119.070 -0.433 0.000 2.639 140 H HA -0.005 4.449 4.556 -0.169 0.000 0.373 140 H C -0.672 174.181 175.328 -0.792 0.000 1.372 140 H CA 0.624 56.449 56.048 -0.372 0.000 1.448 140 H CB 1.063 30.731 29.762 -0.156 0.000 1.544 140 H HN -0.009 8.267 8.280 -0.006 0.000 0.615 141 F N -4.397 115.598 119.950 0.074 0.000 2.925 141 F HA 0.066 4.596 4.527 0.004 0.000 0.355 141 F C 0.001 175.808 175.800 0.012 0.000 1.073 141 F CA -0.202 57.799 58.000 0.001 0.000 1.127 141 F CB 2.333 41.287 39.000 -0.077 0.000 1.123 141 F HN 0.767 9.638 8.300 0.196 -0.453 0.551 142 G N 0.093 109.003 108.800 0.184 0.000 2.176 142 G HA2 -0.399 3.629 3.960 0.113 0.000 0.253 142 G HA3 -0.399 3.648 3.960 0.145 0.000 0.253 142 G C -0.615 174.355 174.900 0.117 0.000 0.979 142 G CA 0.348 45.529 45.100 0.136 0.000 0.641 142 G HN 0.038 8.751 8.290 0.205 -0.300 0.530 143 S N 0.062 115.820 115.700 0.097 0.000 2.513 143 S HA 0.260 4.799 4.470 0.114 0.000 0.299 143 S C -0.485 174.139 174.600 0.040 0.000 1.087 143 S CA -1.468 56.777 58.200 0.074 0.000 1.012 143 S CB 2.914 66.143 63.200 0.049 0.000 1.044 143 S HN -0.820 7.596 8.310 0.116 -0.036 0.485 144 D N 7.021 127.483 120.400 0.104 0.000 2.106 144 D HA -0.321 4.355 4.640 0.061 0.000 0.191 144 D C 1.678 178.038 176.300 0.099 0.000 0.997 144 D CA 4.308 58.366 54.000 0.096 0.000 0.834 144 D CB 0.090 40.959 40.800 0.115 0.000 0.956 144 D HN 0.775 9.229 8.370 0.140 0.000 0.448 145 Y N -4.452 115.880 120.300 0.053 0.000 2.680 145 Y HA -0.113 4.475 4.550 0.063 0.000 0.303 145 Y C 0.138 176.092 175.900 0.089 0.000 1.166 145 Y CA 1.447 59.574 58.100 0.045 0.000 1.344 145 Y CB -1.030 37.418 38.460 -0.020 0.000 1.002 145 Y HN -0.011 8.499 8.280 0.383 0.000 0.537 146 E N -0.886 119.060 120.200 -0.424 0.000 2.414 146 E HA 0.078 4.259 4.350 -0.282 0.000 0.208 146 E C 1.019 177.661 176.600 0.071 0.000 0.820 146 E CA 0.429 56.623 56.400 -0.344 0.000 1.143 146 E CB 2.065 31.368 29.700 -0.661 0.000 1.150 146 E HN -0.246 7.737 8.360 -0.283 0.207 0.540 147 D N 0.883 121.333 120.400 0.082 0.000 2.120 147 D HA -0.073 4.625 4.640 0.097 0.000 0.202 147 D C 1.756 178.055 176.300 -0.001 0.000 0.972 147 D CA 3.003 57.026 54.000 0.039 0.000 0.837 147 D CB 0.066 40.819 40.800 -0.079 0.000 0.989 147 D HN 0.305 8.675 8.370 0.002 0.000 0.469 148 R N -0.793 119.719 120.500 0.020 0.000 2.062 148 R HA -0.109 4.212 4.340 -0.032 0.000 0.226 148 R C 1.540 177.870 176.300 0.050 0.000 1.125 148 R CA 1.981 58.093 56.100 0.020 0.000 0.966 148 R CB 0.010 30.342 30.300 0.053 0.000 0.861 148 R HN 0.025 8.212 8.270 0.037 0.105 0.433 149 Y N 0.536 120.829 120.300 -0.011 0.000 2.145 149 Y HA -0.389 4.165 4.550 0.006 0.000 0.286 149 Y C 1.740 177.633 175.900 -0.011 0.000 1.145 149 Y CA 3.191 61.293 58.100 0.003 0.000 1.148 149 Y CB -0.307 38.168 38.460 0.024 0.000 0.981 149 Y HN -0.704 7.686 8.280 0.183 0.000 0.507 150 Y N -0.205 119.949 120.300 -0.242 0.000 2.151 150 Y HA -0.482 3.715 4.550 -0.588 0.000 0.284 150 Y C 1.710 177.389 175.900 -0.368 0.000 1.166 150 Y CA 3.263 61.135 58.100 -0.381 0.000 1.163 150 Y CB -0.231 38.139 38.460 -0.151 0.000 0.974 150 Y HN -0.624 7.744 8.280 0.146 0.000 0.511 151 R N -3.469 116.724 120.500 -0.511 0.000 2.081 151 R HA -0.381 3.517 4.340 -0.737 0.000 0.235 151 R C 3.212 179.293 176.300 -0.366 0.000 1.131 151 R CA 2.561 58.370 56.100 -0.483 0.000 0.960 151 R CB -1.135 29.019 30.300 -0.243 0.000 0.856 151 R HN -0.752 7.254 8.270 -0.212 0.138 0.436 152 E N -1.579 118.465 120.200 -0.259 0.000 2.097 152 E HA -0.268 3.994 4.350 -0.147 0.000 0.196 152 E C 0.958 177.486 176.600 -0.120 0.000 1.000 152 E CA 3.156 59.455 56.400 -0.168 0.000 0.804 152 E CB 0.021 29.676 29.700 -0.075 0.000 0.740 152 E HN 0.075 8.293 8.360 -0.237 0.000 0.454 153 N N -5.165 113.374 118.700 -0.268 0.000 2.200 153 N HA 0.269 5.189 4.740 0.301 0.000 0.224 153 N C 1.615 176.942 175.510 -0.304 0.000 1.179 153 N CA 0.146 53.122 53.050 -0.125 0.000 0.877 153 N CB 0.480 38.829 38.487 -0.229 0.000 1.072 153 N HN -0.642 7.316 8.380 -0.484 0.132 0.519 154 M N 0.330 119.599 119.600 -0.552 0.000 2.374 154 M HA -0.247 3.730 4.480 -0.838 0.000 0.264 154 M C 0.737 176.935 176.300 -0.171 0.000 1.067 154 M CA 3.270 58.190 55.300 -0.634 0.000 1.103 154 M CB -0.561 31.445 32.600 -0.990 0.000 1.402 154 M HN -0.374 7.568 8.290 -0.579 0.000 0.444 155 H N -1.432 117.541 119.070 -0.161 0.000 2.560 155 H HA -0.093 4.445 4.556 -0.030 0.000 0.283 155 H C 0.318 175.671 175.328 0.041 0.000 1.028 155 H CA 2.013 58.034 56.048 -0.046 0.000 1.221 155 H CB -0.559 29.171 29.762 -0.055 0.000 1.363 155 H HN 0.353 8.676 8.280 0.117 0.027 0.594 156 R N -3.753 116.481 120.500 -0.444 0.000 2.437 156 R HA 0.113 4.361 4.340 -0.154 0.000 0.257 156 R C -0.167 176.199 176.300 0.111 0.000 0.927 156 R CA -0.424 55.559 56.100 -0.195 0.000 1.078 156 R CB 0.766 30.905 30.300 -0.267 0.000 1.161 156 R HN -0.462 7.430 8.270 -0.327 0.181 0.529 157 Y N 2.058 122.306 120.300 -0.086 0.000 2.281 157 Y HA -0.032 4.414 4.550 -0.173 0.000 0.337 157 Y C -1.558 174.397 175.900 0.091 0.000 1.304 157 Y CA -1.345 56.733 58.100 -0.036 0.000 1.465 157 Y CB -1.020 37.474 38.460 0.058 0.000 1.350 157 Y HN -0.601 7.692 8.280 0.239 0.130 0.575 158 P HA 0.132 4.727 4.420 0.291 0.000 0.272 158 P C -1.244 176.178 177.300 0.203 0.000 1.254 158 P CA -0.210 63.052 63.100 0.270 0.000 0.795 158 P CB 1.487 33.334 31.700 0.245 0.000 1.022 159 N N -4.141 114.653 118.700 0.157 0.000 2.067 159 N HA 0.021 4.835 4.740 0.123 0.000 0.227 159 N C -0.937 174.633 175.510 0.101 0.000 1.348 159 N CA 0.110 53.233 53.050 0.121 0.000 0.879 159 N CB 2.074 40.621 38.487 0.100 0.000 1.109 159 N HN 0.333 8.805 8.380 0.154 0.000 0.501 160 Q N -2.622 117.245 119.800 0.111 0.000 2.633 160 Q HA 0.693 5.215 4.340 0.078 -0.136 0.292 160 Q C -0.934 175.142 176.000 0.127 0.000 1.089 160 Q CA -1.484 54.379 55.803 0.099 0.000 0.811 160 Q CB 4.135 32.927 28.738 0.089 0.000 1.472 160 Q HN -0.747 7.602 8.270 0.130 0.000 0.464 161 V N -5.408 114.579 119.914 0.122 0.000 3.182 161 V HA 0.409 4.640 4.120 0.185 0.000 0.311 161 V C -2.746 173.500 176.094 0.254 0.000 1.221 161 V CA -2.864 59.535 62.300 0.165 0.000 1.060 161 V CB 3.083 34.967 31.823 0.101 0.000 1.164 161 V HN -0.025 8.216 8.190 0.085 0.000 0.466 162 Y N -0.743 119.638 120.300 0.135 0.000 2.376 162 Y HA 0.521 5.349 4.550 0.239 -0.134 0.340 162 Y C -1.237 174.882 175.900 0.365 0.000 0.965 162 Y CA -1.106 57.121 58.100 0.211 0.000 1.078 162 Y CB 2.988 41.514 38.460 0.110 0.000 1.193 162 Y HN -0.090 8.381 8.280 0.319 0.000 0.452 163 Y N 0.650 121.040 120.300 0.149 0.000 2.958 163 Y HA 0.350 5.118 4.550 0.362 0.000 0.315 163 Y C -3.245 172.678 175.900 0.037 0.000 1.541 163 Y CA -1.810 56.388 58.100 0.162 0.000 1.087 163 Y CB 1.542 39.994 38.460 -0.013 0.000 1.593 163 Y HN 1.126 9.449 8.280 0.249 0.106 0.446 164 R N -0.841 119.263 120.500 -0.661 0.000 2.670 164 R HA 0.514 4.414 4.340 -0.733 0.000 0.289 164 R C -2.246 173.325 176.300 -1.215 0.000 0.965 164 R CA -3.349 52.271 56.100 -0.800 0.000 0.899 164 R CB 2.004 32.041 30.300 -0.439 0.000 1.173 164 R HN 0.076 8.079 8.270 -0.445 0.000 0.456 165 P HA 0.025 4.192 4.420 -0.423 0.000 0.272 165 P C -0.468 176.613 177.300 -0.365 0.000 1.223 165 P CA -0.626 62.174 63.100 -0.499 0.000 0.784 165 P CB 0.742 32.322 31.700 -0.200 0.000 0.923 166 M N 1.250 120.719 119.600 -0.220 0.000 2.751 166 M HA -0.320 3.828 4.480 -0.554 0.000 0.374 166 M C -0.103 176.081 176.300 -0.192 0.000 1.801 166 M CA 1.659 56.793 55.300 -0.277 0.000 1.188 166 M CB -0.494 32.008 32.600 -0.164 0.000 2.134 166 M HN 0.305 8.570 8.290 -0.042 0.000 0.470 167 D N 1.631 121.894 120.400 -0.229 0.000 2.480 167 D HA 0.044 4.649 4.640 -0.059 0.000 0.243 167 D C -0.223 176.061 176.300 -0.027 0.000 1.120 167 D CA 0.624 54.566 54.000 -0.096 0.000 0.835 167 D CB 0.544 41.285 40.800 -0.098 0.000 1.204 167 D HN -0.015 8.124 8.370 -0.385 0.000 0.513 168 E N -2.341 117.860 120.200 0.001 0.000 2.461 168 E HA -0.028 4.373 4.350 0.085 0.000 0.185 168 E C -1.532 175.218 176.600 0.250 0.000 0.942 168 E CA 0.487 56.965 56.400 0.129 0.000 1.434 168 E CB 1.114 30.910 29.700 0.160 0.000 1.899 168 E HN 0.052 8.335 8.360 -0.128 0.000 0.862 169 Y N -3.611 116.726 120.300 0.061 0.000 2.562 169 Y HA 0.298 4.907 4.550 0.098 0.000 0.345 169 Y C -2.653 173.379 175.900 0.220 0.000 1.045 169 Y CA -1.480 56.691 58.100 0.119 0.000 1.028 169 Y CB 1.078 39.597 38.460 0.098 0.000 1.297 169 Y HN -0.990 7.234 8.280 -0.093 0.000 0.463 170 S N -0.238 115.671 115.700 0.348 0.000 2.857 170 S HA -0.025 4.592 4.470 0.245 0.000 0.238 170 S C -0.818 173.897 174.600 0.191 0.000 0.875 170 S CA -0.309 58.026 58.200 0.225 0.000 1.368 170 S CB 0.710 63.976 63.200 0.110 0.000 1.238 170 S HN 0.237 8.763 8.310 0.359 0.000 0.635 171 N N 0.976 119.799 118.700 0.205 0.000 2.326 171 N HA -0.049 4.722 4.740 0.052 0.000 0.239 171 N C -0.165 175.263 175.510 -0.136 0.000 1.301 171 N CA 1.025 54.121 53.050 0.076 0.000 0.909 171 N CB 0.679 39.219 38.487 0.089 0.000 1.156 171 N HN -0.367 8.199 8.380 0.310 0.000 0.462 172 Q N 0.712 120.324 119.800 -0.313 0.000 2.084 172 Q HA -0.207 3.040 4.340 -1.821 0.000 0.194 172 Q C 0.932 176.683 176.000 -0.415 0.000 0.969 172 Q CA 2.330 57.659 55.803 -0.791 0.000 0.829 172 Q CB 0.529 28.952 28.738 -0.525 0.000 0.904 172 Q HN 0.547 8.723 8.270 -0.157 0.000 0.464 173 N N -0.705 117.902 118.700 -0.156 0.000 2.080 173 N HA -0.222 4.494 4.740 -0.040 0.000 0.189 173 N C 1.877 177.440 175.510 0.088 0.000 1.036 173 N CA 2.726 55.761 53.050 -0.025 0.000 0.846 173 N CB -0.760 37.729 38.487 0.003 0.000 1.015 173 N HN 0.221 8.521 8.380 -0.133 0.000 0.423 174 N N -1.254 117.507 118.700 0.101 0.000 2.300 174 N HA -0.173 4.673 4.740 0.175 0.000 0.179 174 N C 0.930 176.563 175.510 0.205 0.000 1.016 174 N CA 2.041 55.173 53.050 0.137 0.000 0.876 174 N CB -0.528 37.990 38.487 0.053 0.000 0.979 174 N HN 0.140 8.550 8.380 0.050 0.000 0.432 175 F N -0.796 119.209 119.950 0.091 0.000 2.154 175 F HA -0.287 4.399 4.527 0.266 0.000 0.301 175 F C 0.779 176.691 175.800 0.186 0.000 1.087 175 F CA 2.965 61.112 58.000 0.246 0.000 1.274 175 F CB -0.075 39.100 39.000 0.291 0.000 1.009 175 F HN 0.085 8.588 8.300 0.339 0.000 0.485 176 V N -1.488 118.679 119.914 0.421 0.000 2.878 176 V HA -0.326 3.977 4.120 0.305 0.000 0.250 176 V C 1.327 177.505 176.094 0.139 0.000 1.075 176 V CA 2.549 65.013 62.300 0.273 0.000 1.096 176 V CB -0.210 31.725 31.823 0.188 0.000 0.724 176 V HN -0.579 7.641 8.190 0.324 0.164 0.467 177 H N 3.138 122.244 119.070 0.059 0.000 2.267 177 H HA -0.431 4.134 4.556 0.014 0.000 0.297 177 H C 2.122 177.447 175.328 -0.005 0.000 1.080 177 H CA 4.836 60.893 56.048 0.015 0.000 1.278 177 H CB 0.025 29.789 29.762 0.003 0.000 1.365 177 H HN -0.460 7.862 8.280 0.265 0.117 0.489 178 D N -1.522 118.962 120.400 0.140 0.000 2.103 178 D HA -0.328 4.353 4.640 0.068 0.000 0.190 178 D C 1.718 178.055 176.300 0.061 0.000 0.997 178 D CA 4.307 58.342 54.000 0.059 0.000 0.833 178 D CB 0.086 40.844 40.800 -0.070 0.000 0.961 178 D HN -0.538 7.918 8.370 0.143 0.000 0.447 179 c N 0.709 119.368 118.600 0.100 0.000 2.413 179 c HA -0.200 4.632 4.570 0.274 -0.097 0.277 179 c C 2.312 176.455 174.090 0.089 0.000 1.228 179 c CA 3.089 59.517 56.329 0.166 0.000 1.731 179 c CB -1.549 41.061 42.510 0.168 0.000 2.042 179 c HN -0.681 7.589 8.230 0.067 0.000 0.468 180 V N 1.539 121.473 119.914 0.033 0.000 2.255 180 V HA -0.558 3.569 4.120 0.011 0.000 0.247 180 V C 2.079 178.134 176.094 -0.066 0.000 1.051 180 V CA 4.354 66.641 62.300 -0.021 0.000 1.018 180 V CB -0.421 31.360 31.823 -0.069 0.000 0.641 180 V HN 0.412 8.514 8.190 0.037 0.110 0.445 181 N N -0.798 117.848 118.700 -0.091 0.000 2.137 181 N HA -0.360 4.311 4.740 -0.115 0.000 0.190 181 N C 2.439 177.867 175.510 -0.136 0.000 1.017 181 N CA 3.546 56.532 53.050 -0.107 0.000 0.859 181 N CB 0.220 38.665 38.487 -0.069 0.000 1.002 181 N HN -0.343 7.987 8.380 -0.082 0.000 0.428 182 I N 0.188 120.658 120.570 -0.166 0.000 2.141 182 I HA -0.259 3.732 4.170 -0.299 0.000 0.236 182 I C 2.190 178.200 176.117 -0.179 0.000 1.071 182 I CA 3.503 64.652 61.300 -0.250 0.000 1.345 182 I CB -0.664 37.086 38.000 -0.417 0.000 1.066 182 I HN -0.068 8.053 8.210 -0.131 0.011 0.406 183 T N 2.334 116.860 114.554 -0.047 0.000 2.665 183 T HA -0.454 3.835 4.350 -0.100 0.000 0.268 183 T C 2.595 177.249 174.700 -0.076 0.000 1.035 183 T CA 4.223 66.311 62.100 -0.020 0.000 1.151 183 T CB -0.601 68.332 68.868 0.108 0.000 0.862 183 T HN 0.126 8.383 8.240 0.028 0.000 0.438 184 I N 1.611 122.130 120.570 -0.085 0.000 2.069 184 I HA -0.550 3.529 4.170 -0.150 0.000 0.237 184 I C 2.030 178.068 176.117 -0.131 0.000 1.053 184 I CA 4.135 65.356 61.300 -0.132 0.000 1.311 184 I CB -0.341 37.570 38.000 -0.149 0.000 1.030 184 I HN 0.324 8.489 8.210 -0.068 0.004 0.398 185 K N -0.539 119.780 120.400 -0.134 0.000 2.113 185 K HA -0.408 3.856 4.320 -0.093 0.000 0.208 185 K C 2.762 179.295 176.600 -0.113 0.000 1.047 185 K CA 3.135 59.352 56.287 -0.117 0.000 0.928 185 K CB -0.247 32.174 32.500 -0.131 0.000 0.716 185 K HN -0.321 7.844 8.250 -0.140 0.000 0.446 186 Q N -2.463 117.230 119.800 -0.180 0.000 2.124 186 Q HA -0.304 3.909 4.340 -0.212 0.000 0.202 186 Q C 2.140 178.061 176.000 -0.131 0.000 0.977 186 Q CA 2.732 58.396 55.803 -0.232 0.000 0.850 186 Q CB -0.642 27.820 28.738 -0.461 0.000 0.901 186 Q HN 0.488 8.612 8.270 -0.205 0.024 0.429 187 H N -0.270 118.734 119.070 -0.111 0.000 2.387 187 H HA -0.254 4.324 4.556 0.037 0.000 0.299 187 H C 1.956 177.381 175.328 0.161 0.000 1.090 187 H CA 4.611 60.664 56.048 0.008 0.000 1.332 187 H CB 0.106 29.805 29.762 -0.104 0.000 1.386 187 H HN -0.291 7.877 8.280 -0.015 0.103 0.516 188 T N 1.672 116.356 114.554 0.217 0.000 2.708 188 T HA -0.297 4.363 4.350 0.518 0.000 0.266 188 T C 2.301 177.077 174.700 0.127 0.000 1.037 188 T CA 3.770 66.018 62.100 0.247 0.000 1.146 188 T CB -0.633 68.299 68.868 0.107 0.000 0.865 188 T HN -0.759 7.433 8.240 0.072 0.091 0.435 189 V N 3.900 123.836 119.914 0.037 0.000 2.287 189 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 189 V C 2.410 178.505 176.094 0.000 0.000 1.053 189 V CA 4.415 66.713 62.300 -0.005 0.000 1.027 189 V CB -0.599 31.192 31.823 -0.053 0.000 0.646 189 V HN 0.456 8.649 8.190 0.004 0.000 0.447 190 T N -1.146 113.406 114.554 -0.002 0.000 2.720 190 T HA -0.351 3.980 4.350 -0.031 0.000 0.268 190 T C 1.907 176.616 174.700 0.015 0.000 1.037 190 T CA 4.871 66.963 62.100 -0.013 0.000 1.144 190 T CB -0.163 68.666 68.868 -0.064 0.000 0.864 190 T HN 0.358 8.478 8.240 -0.018 0.109 0.444 191 T N 0.459 115.047 114.554 0.056 0.000 2.708 191 T HA -0.336 3.983 4.350 -0.051 0.000 0.266 191 T C 1.862 176.544 174.700 -0.030 0.000 1.037 191 T CA 4.562 66.646 62.100 -0.027 0.000 1.146 191 T CB -0.639 68.141 68.868 -0.147 0.000 0.865 191 T HN 0.013 8.342 8.240 0.148 0.000 0.435 192 T N 1.324 115.876 114.554 -0.003 0.000 2.833 192 T HA -0.177 4.284 4.350 -0.019 -0.123 0.269 192 T C 2.284 176.975 174.700 -0.014 0.000 1.054 192 T CA 4.018 66.112 62.100 -0.010 0.000 1.135 192 T CB -1.017 67.853 68.868 0.002 0.000 0.869 192 T HN 0.239 8.494 8.240 0.025 0.000 0.466 193 T N 0.295 114.841 114.554 -0.014 0.000 3.072 193 T HA -0.150 4.191 4.350 -0.014 0.000 0.266 193 T C 0.699 175.389 174.700 -0.017 0.000 1.127 193 T CA 2.009 64.100 62.100 -0.015 0.000 1.107 193 T CB -0.097 68.761 68.868 -0.018 0.000 0.910 193 T HN 0.069 8.282 8.240 -0.011 0.021 0.513 194 K N -1.055 119.332 120.400 -0.021 0.000 2.141 194 K HA 0.030 4.339 4.320 -0.018 0.000 0.202 194 K C 0.760 177.345 176.600 -0.026 0.000 1.045 194 K CA 0.376 56.649 56.287 -0.023 0.000 0.971 194 K CB 1.718 34.200 32.500 -0.029 0.000 0.795 194 K HN -0.556 7.509 8.250 -0.023 0.171 0.459 195 G N -1.617 107.163 108.800 -0.032 0.000 2.370 195 G HA2 -0.144 3.800 3.960 -0.028 0.000 0.225 195 G HA3 -0.144 3.801 3.960 -0.026 0.000 0.225 195 G C -1.714 173.159 174.900 -0.045 0.000 1.109 195 G CA -0.075 45.006 45.100 -0.032 0.000 0.871 195 G HN -0.003 8.264 8.290 -0.037 0.000 0.498 196 E N -1.373 118.790 120.200 -0.062 0.000 2.429 196 E HA 0.204 4.508 4.350 -0.076 0.000 0.276 196 E C -2.613 173.936 176.600 -0.085 0.000 0.953 196 E CA -1.544 54.800 56.400 -0.094 0.000 0.787 196 E CB 4.569 34.172 29.700 -0.161 0.000 1.307 196 E HN -0.218 8.006 8.360 -0.053 0.104 0.458 197 N N -0.416 118.233 118.700 -0.085 0.000 2.454 197 N HA 0.147 4.896 4.740 0.015 0.000 0.291 197 N C -0.592 174.927 175.510 0.015 0.000 1.079 197 N CA 0.043 53.084 53.050 -0.015 0.000 0.893 197 N CB 1.645 40.143 38.487 0.017 0.000 1.512 197 N HN 0.129 8.447 8.380 -0.103 0.000 0.497 198 F N 4.506 124.448 119.950 -0.014 0.000 2.380 198 F HA -0.037 4.488 4.527 -0.003 0.000 0.295 198 F C 0.904 176.698 175.800 -0.009 0.000 1.292 198 F CA 0.909 58.898 58.000 -0.017 0.000 1.248 198 F CB 0.619 39.587 39.000 -0.053 0.000 1.338 198 F HN 0.210 8.690 8.300 0.301 0.000 0.524 199 T N -3.302 111.399 114.554 0.246 0.000 2.907 199 T HA 0.118 4.523 4.350 0.091 0.000 0.290 199 T C 0.060 174.796 174.700 0.060 0.000 1.066 199 T CA -2.173 59.999 62.100 0.120 0.000 1.012 199 T CB 3.369 72.306 68.868 0.115 0.000 1.184 199 T HN -0.370 8.063 8.240 0.320 0.000 0.522 200 E N -0.045 120.175 120.200 0.033 0.000 2.130 200 E HA -0.271 4.072 4.350 -0.013 0.000 0.196 200 E C 1.833 178.432 176.600 -0.002 0.000 0.998 200 E CA 4.277 60.680 56.400 0.005 0.000 0.806 200 E CB -0.547 29.159 29.700 0.009 0.000 0.738 200 E HN 0.590 8.972 8.360 0.037 0.000 0.459 201 T N -0.628 113.945 114.554 0.032 0.000 2.622 201 T HA -0.378 3.963 4.350 -0.016 0.000 0.266 201 T C 1.649 176.377 174.700 0.046 0.000 1.047 201 T CA 4.852 66.977 62.100 0.041 0.000 1.159 201 T CB -0.838 68.097 68.868 0.112 0.000 0.863 201 T HN -0.108 8.155 8.240 0.052 0.008 0.422 202 D N 1.154 121.611 120.400 0.095 0.000 2.350 202 D HA -0.080 4.675 4.640 0.193 0.000 0.216 202 D C 2.262 178.409 176.300 -0.255 0.000 0.968 202 D CA 2.950 56.963 54.000 0.021 0.000 0.894 202 D CB -0.124 40.735 40.800 0.097 0.000 0.909 202 D HN -0.622 7.829 8.370 0.134 0.000 0.520 203 V N 0.928 120.729 119.914 -0.188 0.000 2.436 203 V HA -0.313 3.602 4.120 -0.341 0.000 0.240 203 V C 1.029 177.044 176.094 -0.132 0.000 1.040 203 V CA 3.047 65.216 62.300 -0.218 0.000 1.052 203 V CB 0.321 32.052 31.823 -0.154 0.000 0.707 203 V HN -0.487 7.459 8.190 -0.093 0.189 0.469 204 K N 0.606 120.957 120.400 -0.081 0.000 2.074 204 K HA -0.412 3.890 4.320 -0.031 0.000 0.209 204 K C 2.726 179.322 176.600 -0.007 0.000 1.048 204 K CA 3.843 60.102 56.287 -0.047 0.000 0.926 204 K CB -0.196 32.262 32.500 -0.070 0.000 0.713 204 K HN 0.086 8.184 8.250 -0.074 0.107 0.444 205 M N -2.198 117.384 119.600 -0.031 0.000 2.159 205 M HA -0.432 4.171 4.480 0.205 0.000 0.263 205 M C 1.823 178.209 176.300 0.144 0.000 1.063 205 M CA 4.204 59.556 55.300 0.086 0.000 1.110 205 M CB 0.159 32.842 32.600 0.138 0.000 1.374 205 M HN -0.416 7.830 8.290 -0.066 0.004 0.411 206 M N -1.400 118.221 119.600 0.036 0.000 2.229 206 M HA -0.487 4.045 4.480 0.085 0.000 0.264 206 M C 1.963 178.237 176.300 -0.043 0.000 1.063 206 M CA 4.171 59.444 55.300 -0.046 0.000 1.114 206 M CB -0.590 31.837 32.600 -0.289 0.000 1.387 206 M HN -0.677 7.471 8.290 -0.078 0.094 0.420 207 E N -1.321 118.848 120.200 -0.052 0.000 2.160 207 E HA -0.413 3.883 4.350 -0.089 0.000 0.195 207 E C 2.856 179.431 176.600 -0.040 0.000 0.991 207 E CA 3.370 59.733 56.400 -0.061 0.000 0.810 207 E CB -0.702 28.961 29.700 -0.062 0.000 0.742 207 E HN 0.105 8.347 8.360 -0.060 0.082 0.466 208 R N -1.427 119.067 120.500 -0.009 0.000 2.061 208 R HA -0.186 4.120 4.340 -0.057 0.000 0.230 208 R C 2.368 178.630 176.300 -0.062 0.000 1.140 208 R CA 2.152 58.223 56.100 -0.049 0.000 0.940 208 R CB -0.399 29.859 30.300 -0.070 0.000 0.839 208 R HN -0.741 7.537 8.270 0.035 0.013 0.429 209 V N 0.324 120.204 119.914 -0.057 0.000 2.323 209 V HA -0.326 3.763 4.120 -0.051 0.000 0.244 209 V C 2.223 178.334 176.094 0.029 0.000 1.041 209 V CA 4.277 66.565 62.300 -0.021 0.000 1.025 209 V CB -0.165 31.680 31.823 0.035 0.000 0.656 209 V HN -0.574 7.584 8.190 -0.052 0.000 0.451 210 V N -1.512 118.420 119.914 0.031 0.000 2.407 210 V HA -0.485 3.673 4.120 0.062 0.000 0.248 210 V C 1.745 177.855 176.094 0.026 0.000 1.055 210 V CA 4.099 66.421 62.300 0.037 0.000 1.049 210 V CB -1.177 30.657 31.823 0.018 0.000 0.662 210 V HN 0.420 8.511 8.190 0.015 0.108 0.455 211 E N 0.433 120.633 120.200 -0.000 0.000 2.017 211 E HA -0.471 3.888 4.350 0.016 0.000 0.193 211 E C 2.240 178.848 176.600 0.013 0.000 0.997 211 E CA 3.638 60.038 56.400 -0.000 0.000 0.804 211 E CB -0.363 29.320 29.700 -0.029 0.000 0.757 211 E HN -0.689 7.571 8.360 -0.016 0.090 0.448 212 Q N -1.401 118.399 119.800 -0.001 0.000 2.112 212 Q HA -0.316 4.024 4.340 0.001 0.000 0.206 212 Q C 2.971 178.986 176.000 0.025 0.000 0.987 212 Q CA 2.814 58.619 55.803 0.004 0.000 0.858 212 Q CB -0.463 28.269 28.738 -0.009 0.000 0.905 212 Q HN -0.228 8.032 8.270 -0.018 0.000 0.420 213 M N -0.910 118.712 119.600 0.037 0.000 2.159 213 M HA -0.243 4.261 4.480 0.040 0.000 0.263 213 M C 2.363 178.692 176.300 0.047 0.000 1.063 213 M CA 4.169 59.496 55.300 0.045 0.000 1.110 213 M CB -0.073 32.562 32.600 0.058 0.000 1.374 213 M HN 0.085 8.397 8.290 0.036 0.000 0.411 214 c N 0.117 118.755 118.600 0.062 0.000 2.457 214 c HA -0.254 4.354 4.570 0.062 0.000 0.278 214 c C 2.272 176.448 174.090 0.144 0.000 1.309 214 c CA 3.471 59.861 56.329 0.102 0.000 1.735 214 c CB -1.817 40.771 42.510 0.130 0.000 1.992 214 c HN -0.109 8.031 8.230 0.057 0.125 0.493 215 I N 0.560 121.183 120.570 0.088 0.000 2.202 215 I HA -0.519 3.688 4.170 0.062 0.000 0.242 215 I C 1.730 177.903 176.117 0.094 0.000 1.091 215 I CA 4.638 65.980 61.300 0.070 0.000 1.368 215 I CB -0.520 37.488 38.000 0.014 0.000 1.058 215 I HN 0.699 8.841 8.210 0.061 0.105 0.410 216 T N 1.358 115.945 114.554 0.056 0.000 2.867 216 T HA -0.377 3.993 4.350 0.034 0.000 0.268 216 T C 1.949 176.665 174.700 0.027 0.000 1.057 216 T CA 4.993 67.115 62.100 0.036 0.000 1.136 216 T CB -0.521 68.362 68.868 0.025 0.000 0.874 216 T HN 0.272 8.431 8.240 0.045 0.108 0.466 217 Q N 1.504 121.321 119.800 0.028 0.000 2.137 217 Q HA -0.344 3.987 4.340 -0.015 0.000 0.198 217 Q C 1.510 177.505 176.000 -0.009 0.000 0.960 217 Q CA 2.830 58.630 55.803 -0.006 0.000 0.847 217 Q CB -0.677 28.028 28.738 -0.054 0.000 0.915 217 Q HN -0.097 8.198 8.270 0.042 0.000 0.448 218 Y N 2.213 122.448 120.300 -0.108 0.000 2.081 218 Y HA -0.571 3.811 4.550 -0.281 0.000 0.280 218 Y C 1.738 177.524 175.900 -0.191 0.000 1.163 218 Y CA 4.106 62.053 58.100 -0.255 0.000 1.135 218 Y CB 0.074 38.262 38.460 -0.453 0.000 0.970 218 Y HN -0.087 8.226 8.280 0.165 0.066 0.498 219 E N -1.969 118.196 120.200 -0.057 0.000 2.049 219 E HA -0.445 3.806 4.350 -0.165 0.000 0.198 219 E C 2.824 179.338 176.600 -0.144 0.000 1.007 219 E CA 3.713 60.050 56.400 -0.105 0.000 0.809 219 E CB -0.645 29.055 29.700 0.001 0.000 0.749 219 E HN 0.342 8.782 8.360 0.133 0.000 0.450 220 R N -3.734 116.712 120.500 -0.089 0.000 2.339 220 R HA -0.138 4.170 4.340 -0.053 0.000 0.199 220 R C 1.451 177.708 176.300 -0.071 0.000 1.018 220 R CA 1.403 57.466 56.100 -0.062 0.000 1.036 220 R CB -0.383 29.898 30.300 -0.031 0.000 0.899 220 R HN -0.600 7.559 8.270 -0.059 0.076 0.473 221 E N -2.160 117.962 120.200 -0.129 0.000 2.414 221 E HA 0.175 4.501 4.350 -0.040 0.000 0.208 221 E C 1.103 177.613 176.600 -0.151 0.000 0.820 221 E CA 0.973 57.312 56.400 -0.102 0.000 1.143 221 E CB 1.276 30.938 29.700 -0.064 0.000 1.150 221 E HN -0.505 7.557 8.360 -0.196 0.180 0.540 222 S N 1.321 116.799 115.700 -0.369 0.000 2.447 222 S HA -0.283 4.029 4.470 -0.263 0.000 0.233 222 S C 1.581 176.115 174.600 -0.110 0.000 1.006 222 S CA 3.074 61.042 58.200 -0.387 0.000 0.957 222 S CB -0.090 62.524 63.200 -0.977 0.000 0.773 222 S HN 0.527 8.419 8.310 -0.512 0.111 0.507 223 Q N 0.581 120.318 119.800 -0.104 0.000 2.077 223 Q HA -0.335 3.986 4.340 -0.033 0.000 0.206 223 Q C 1.778 177.810 176.000 0.053 0.000 0.989 223 Q CA 3.050 58.836 55.803 -0.027 0.000 0.853 223 Q CB -0.796 27.915 28.738 -0.045 0.000 0.907 223 Q HN 0.300 8.461 8.270 -0.159 0.013 0.418 224 A N -1.800 121.047 122.820 0.045 0.000 2.072 224 A HA -0.098 4.257 4.320 0.058 0.000 0.216 224 A C 1.974 179.622 177.584 0.107 0.000 1.156 224 A CA 1.671 53.747 52.037 0.065 0.000 0.701 224 A CB -0.757 18.267 19.000 0.040 0.000 0.816 224 A HN -0.470 7.578 8.150 0.008 0.107 0.458 225 Y N -0.233 120.051 120.300 -0.027 0.000 2.293 225 Y HA -0.439 4.091 4.550 -0.034 0.000 0.291 225 Y C 0.880 176.779 175.900 -0.002 0.000 1.137 225 Y CA 4.241 62.323 58.100 -0.029 0.000 1.202 225 Y CB 0.398 38.819 38.460 -0.065 0.000 0.990 225 Y HN -0.114 8.200 8.280 0.187 0.079 0.537 226 Y N -0.031 120.314 120.300 0.076 0.000 2.177 226 Y HA -0.372 4.192 4.550 0.024 0.000 0.291 226 Y C 1.484 177.373 175.900 -0.017 0.000 1.117 226 Y CA 2.940 61.053 58.100 0.021 0.000 1.114 226 Y CB 0.355 38.824 38.460 0.016 0.000 1.017 226 Y HN -0.233 8.221 8.280 0.304 0.009 0.505 227 Q N -1.325 118.627 119.800 0.253 0.000 2.364 227 Q HA -0.226 4.280 4.340 0.278 0.000 0.209 227 Q C 0.384 176.418 176.000 0.057 0.000 0.977 227 Q CA 1.114 57.023 55.803 0.176 0.000 0.885 227 Q CB -0.145 28.658 28.738 0.107 0.000 0.941 227 Q HN 0.024 8.444 8.270 0.250 0.000 0.464 228 R N 0.000 120.499 120.500 -0.001 0.000 2.786 228 R HA 0.000 4.323 4.340 -0.028 0.000 0.208 228 R CA 0.000 56.072 56.100 -0.047 0.000 0.921 228 R CB 0.000 30.253 30.300 -0.079 0.000 0.687 228 R HN 0.000 8.204 8.270 0.003 0.067 0.535