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 2k1d_1_A DATA FIRST_RESID 125 DATA SEQUENCE LGGYVLGSAM SRPIIHFGSD YEDRYYRENM HRYPNQVYYR PMDEYSNQNN DATA SEQUENCE FVHNCVNITI KQHTVTTTTK GENFTETDVK MMERVVEQMC ITQYERESQA DATA SEQUENCE YYQRGSS 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 4.353 4.340 0.022 0.000 0.249 125 L C 0.000 176.885 176.870 0.024 0.000 1.165 125 L CA 0.000 54.854 54.840 0.023 0.000 0.813 125 L CB 0.000 42.076 42.059 0.029 0.000 0.961 126 G N 2.507 111.325 108.800 0.030 0.000 2.724 126 G HA2 0.024 4.004 3.960 0.033 0.000 0.217 126 G HA3 0.024 4.010 3.960 0.043 0.000 0.217 126 G C -0.134 174.800 174.900 0.057 0.000 1.251 126 G CA 0.126 45.251 45.100 0.042 0.000 0.867 126 G HN 0.292 8.600 8.290 0.030 0.000 0.590 127 G N -2.178 106.658 108.800 0.059 0.000 3.465 127 G HA2 -0.105 3.852 3.960 -0.004 0.000 0.219 127 G HA3 -0.105 3.847 3.960 -0.012 0.000 0.219 127 G C -1.061 173.785 174.900 -0.090 0.000 0.984 127 G CA -0.439 44.660 45.100 -0.002 0.000 0.864 127 G HN -0.315 8.015 8.290 0.067 0.000 0.485 128 Y N 2.857 123.043 120.300 -0.189 0.000 2.637 128 Y HA -0.146 4.169 4.550 -0.391 0.000 0.350 128 Y C -0.672 175.172 175.900 -0.093 0.000 1.069 128 Y CA 0.504 58.431 58.100 -0.288 0.000 1.397 128 Y CB 0.010 38.216 38.460 -0.424 0.000 1.163 128 Y HN -0.280 8.156 8.280 0.261 0.000 0.527 129 V N 5.788 125.724 119.914 0.037 0.000 2.607 129 V HA 0.005 4.144 4.120 0.032 0.000 0.289 129 V C -1.175 175.023 176.094 0.172 0.000 1.053 129 V CA -0.449 61.861 62.300 0.016 0.000 0.996 129 V CB 0.893 32.543 31.823 -0.287 0.000 0.995 129 V HN 0.045 8.210 8.190 -0.041 0.000 0.476 130 L N 4.662 125.960 121.223 0.124 0.000 2.409 130 L HA 0.350 4.752 4.340 0.105 0.000 0.262 130 L C -0.156 176.760 176.870 0.077 0.000 0.992 130 L CA 0.117 55.024 54.840 0.113 0.000 0.817 130 L CB 3.233 45.366 42.059 0.124 0.000 1.350 130 L HN 0.041 8.329 8.230 0.097 0.000 0.411 131 G N 0.934 109.766 108.800 0.054 0.000 5.302 131 G HA2 0.083 4.077 3.960 0.057 0.000 0.223 131 G HA3 0.083 4.077 3.960 0.058 0.000 0.223 131 G C -1.358 173.562 174.900 0.035 0.000 0.832 131 G CA 0.016 45.146 45.100 0.051 0.000 0.714 131 G HN 0.133 8.446 8.290 0.037 0.000 0.444 132 S N -1.489 114.229 115.700 0.030 0.000 3.654 132 S HA -0.271 4.213 4.470 0.024 0.000 0.640 132 S C -0.630 173.980 174.600 0.016 0.000 2.223 132 S CA -0.101 58.114 58.200 0.024 0.000 2.391 132 S CB 0.476 63.693 63.200 0.028 0.000 0.328 132 S HN -0.435 7.897 8.310 0.036 0.000 1.790 133 A N -0.564 122.270 122.820 0.024 0.000 2.267 133 A HA 0.082 4.540 4.320 0.009 -0.133 0.276 133 A C -0.094 177.519 177.584 0.048 0.000 1.336 133 A CA 0.387 52.444 52.037 0.033 0.000 0.815 133 A CB 0.798 19.834 19.000 0.059 0.000 1.256 133 A HN 0.024 8.191 8.150 0.028 0.000 0.512 134 M N -1.454 118.200 119.600 0.090 0.000 2.530 134 M HA 0.332 4.843 4.480 0.052 0.000 0.307 134 M C -0.491 175.863 176.300 0.090 0.000 1.161 134 M CA -1.733 53.618 55.300 0.086 0.000 0.903 134 M CB 2.366 35.027 32.600 0.102 0.000 1.711 134 M HN -0.051 8.429 8.290 0.134 -0.109 0.451 135 S N 2.556 118.286 115.700 0.051 0.000 2.616 135 S HA 0.089 4.579 4.470 0.034 0.000 0.277 135 S C 0.376 174.988 174.600 0.019 0.000 1.234 135 S CA -0.327 57.892 58.200 0.031 0.000 1.028 135 S CB 0.981 64.192 63.200 0.019 0.000 0.988 135 S HN 0.024 8.357 8.310 0.039 0.000 0.522 136 R N 1.993 122.491 120.500 -0.003 0.000 2.983 136 R HA -0.115 4.208 4.340 -0.029 0.000 0.272 136 R C -1.633 174.649 176.300 -0.031 0.000 0.926 136 R CA -0.372 55.719 56.100 -0.016 0.000 0.667 136 R CB -0.281 30.021 30.300 0.004 0.000 1.540 136 R HN 0.334 8.599 8.270 -0.007 0.000 0.467 137 P HA -0.008 4.303 4.420 -0.182 0.000 0.226 137 P C -0.855 176.374 177.300 -0.119 0.000 1.153 137 P CA 0.577 63.532 63.100 -0.242 0.000 0.777 137 P CB 0.190 31.544 31.700 -0.577 0.000 0.794 138 I N -0.262 120.277 120.570 -0.052 0.000 2.574 138 I HA -0.274 3.954 4.170 0.097 0.000 0.291 138 I C -0.426 175.769 176.117 0.129 0.000 1.131 138 I CA 0.610 61.943 61.300 0.054 0.000 1.352 138 I CB -1.930 36.082 38.000 0.020 0.000 1.431 138 I HN -0.558 7.557 8.210 -0.070 0.053 0.543 139 I N 7.615 128.315 120.570 0.218 0.000 2.488 139 I HA 0.162 4.429 4.170 0.163 0.000 0.299 139 I C -0.912 175.280 176.117 0.126 0.000 0.984 139 I CA -1.420 59.970 61.300 0.149 0.000 1.250 139 I CB 3.023 41.075 38.000 0.086 0.000 1.389 139 I HN 0.125 8.574 8.210 0.398 0.000 0.488 140 H N 4.445 123.552 119.070 0.062 0.000 2.790 140 H HA 0.077 4.683 4.556 0.084 0.000 0.358 140 H C -1.476 173.921 175.328 0.115 0.000 1.103 140 H CA 0.049 56.138 56.048 0.068 0.000 1.426 140 H CB 0.729 30.498 29.762 0.012 0.000 1.424 140 H HN -0.042 8.468 8.280 0.384 0.000 0.599 141 F N 2.854 122.698 119.950 -0.176 0.000 1.965 141 F HA -0.007 4.308 4.527 -0.353 0.000 0.237 141 F C 0.111 175.865 175.800 -0.077 0.000 1.132 141 F CA 0.592 58.450 58.000 -0.235 0.000 1.272 141 F CB 2.524 41.362 39.000 -0.269 0.000 1.657 141 F HN 0.015 8.461 8.300 0.244 0.000 0.525 142 G N -2.039 106.873 108.800 0.186 0.000 2.238 142 G HA2 -0.340 3.676 3.960 0.093 0.000 0.217 142 G HA3 -0.340 3.671 3.960 0.084 0.000 0.217 142 G C -0.994 173.970 174.900 0.107 0.000 0.996 142 G CA 0.095 45.261 45.100 0.110 0.000 0.632 142 G HN 0.516 8.944 8.290 0.229 0.000 0.503 143 S N 1.776 117.576 115.700 0.167 0.000 2.488 143 S HA 0.203 4.767 4.470 0.156 0.000 0.310 143 S C -0.607 174.064 174.600 0.117 0.000 1.093 143 S CA -2.088 56.221 58.200 0.181 0.000 1.129 143 S CB 1.222 64.566 63.200 0.240 0.000 0.989 143 S HN -0.461 7.917 8.310 0.244 0.078 0.479 144 D N 5.399 125.756 120.400 -0.071 0.000 2.190 144 D HA -0.326 4.397 4.640 -0.093 -0.139 0.200 144 D C 0.705 176.897 176.300 -0.180 0.000 0.992 144 D CA 2.836 56.719 54.000 -0.195 0.000 0.854 144 D CB 0.328 40.909 40.800 -0.364 0.000 0.936 144 D HN 0.525 8.836 8.370 -0.097 0.000 0.462 145 Y N -2.974 117.365 120.300 0.065 0.000 2.200 145 Y HA -0.257 4.323 4.550 0.051 0.000 0.290 145 Y C 2.124 178.079 175.900 0.092 0.000 1.137 145 Y CA 2.610 60.747 58.100 0.062 0.000 1.163 145 Y CB -0.319 38.168 38.460 0.046 0.000 0.988 145 Y HN -0.223 7.901 8.280 -0.220 0.024 0.518 146 E N -1.648 118.729 120.200 0.295 0.000 2.208 146 E HA -0.358 4.160 4.350 0.279 0.000 0.193 146 E C 1.818 178.546 176.600 0.213 0.000 0.988 146 E CA 2.852 59.435 56.400 0.305 0.000 0.828 146 E CB -0.516 29.438 29.700 0.424 0.000 0.763 146 E HN -0.689 7.780 8.360 0.322 0.084 0.478 147 D N -1.010 119.439 120.400 0.082 0.000 2.190 147 D HA -0.343 4.125 4.640 -0.287 0.000 0.200 147 D C 1.887 178.192 176.300 0.008 0.000 0.992 147 D CA 3.669 57.628 54.000 -0.068 0.000 0.854 147 D CB -0.290 40.475 40.800 -0.059 0.000 0.936 147 D HN 0.199 8.530 8.370 0.118 0.110 0.462 148 R N -1.437 119.107 120.500 0.074 0.000 2.080 148 R HA -0.279 4.083 4.340 0.036 0.000 0.236 148 R C 2.792 179.177 176.300 0.141 0.000 1.137 148 R CA 2.937 59.093 56.100 0.092 0.000 0.943 148 R CB -0.225 30.152 30.300 0.128 0.000 0.846 148 R HN -0.716 7.589 8.270 0.093 0.021 0.431 149 Y N -0.382 119.950 120.300 0.052 0.000 2.337 149 Y HA -0.225 4.354 4.550 0.048 0.000 0.293 149 Y C 1.497 177.434 175.900 0.062 0.000 1.123 149 Y CA 2.009 60.150 58.100 0.068 0.000 1.201 149 Y CB 0.295 38.821 38.460 0.110 0.000 1.011 149 Y HN -0.678 7.801 8.280 0.331 0.000 0.545 150 Y N 1.365 121.646 120.300 -0.031 0.000 2.315 150 Y HA -0.273 4.425 4.550 -0.069 -0.189 0.288 150 Y C 1.610 177.360 175.900 -0.250 0.000 1.154 150 Y CA 1.900 59.861 58.100 -0.231 0.000 1.229 150 Y CB -0.451 37.510 38.460 -0.833 0.000 0.980 150 Y HN 0.535 8.847 8.280 0.218 0.099 0.540 151 R N -2.044 118.242 120.500 -0.357 0.000 2.120 151 R HA -0.370 3.586 4.340 -0.639 0.000 0.234 151 R C 1.789 177.885 176.300 -0.340 0.000 1.123 151 R CA 3.266 59.113 56.100 -0.422 0.000 0.975 151 R CB -0.292 29.880 30.300 -0.214 0.000 0.866 151 R HN -0.506 7.629 8.270 -0.163 0.037 0.446 152 E N -4.099 115.956 120.200 -0.242 0.000 2.276 152 E HA -0.050 4.325 4.350 0.041 0.000 0.193 152 E C 0.869 177.391 176.600 -0.129 0.000 0.983 152 E CA 1.697 58.009 56.400 -0.147 0.000 0.861 152 E CB 0.496 30.030 29.700 -0.278 0.000 0.817 152 E HN -0.349 7.725 8.360 -0.253 0.134 0.485 153 N N -0.042 118.560 118.700 -0.163 0.000 2.250 153 N HA -0.106 4.642 4.740 0.014 0.000 0.181 153 N C 2.479 177.979 175.510 -0.017 0.000 1.017 153 N CA 2.557 55.600 53.050 -0.013 0.000 0.866 153 N CB 0.346 38.924 38.487 0.151 0.000 0.985 153 N HN -0.442 7.712 8.380 -0.208 0.101 0.429 154 M N -1.177 118.237 119.600 -0.310 0.000 2.267 154 M HA -0.350 4.036 4.480 -0.157 0.000 0.263 154 M C 1.614 177.767 176.300 -0.246 0.000 1.063 154 M CA 3.967 59.011 55.300 -0.427 0.000 1.090 154 M CB -0.536 31.473 32.600 -0.985 0.000 1.392 154 M HN 0.267 8.139 8.290 -0.517 0.108 0.422 155 H N -2.076 116.938 119.070 -0.093 0.000 2.495 155 H HA -0.092 4.459 4.556 -0.009 0.000 0.287 155 H C 1.015 176.426 175.328 0.139 0.000 1.033 155 H CA 2.568 58.617 56.048 0.001 0.000 1.307 155 H CB -0.100 29.631 29.762 -0.051 0.000 1.401 155 H HN -0.017 8.098 8.280 -0.226 0.029 0.555 156 R N -3.415 117.232 120.500 0.244 0.000 2.509 156 R HA 0.155 4.601 4.340 0.177 0.000 0.300 156 R C -0.717 175.705 176.300 0.203 0.000 0.985 156 R CA -1.639 54.578 56.100 0.195 0.000 1.092 156 R CB 0.465 30.842 30.300 0.128 0.000 1.237 156 R HN -0.319 7.888 8.270 0.174 0.167 0.546 157 Y N 0.464 120.790 120.300 0.044 0.000 2.757 157 Y HA -0.230 4.353 4.550 0.055 0.000 0.344 157 Y C -1.675 174.259 175.900 0.057 0.000 1.263 157 Y CA -3.226 54.904 58.100 0.050 0.000 1.493 157 Y CB -1.264 37.226 38.460 0.050 0.000 1.342 157 Y HN -0.840 7.586 8.280 0.564 0.193 0.627 158 P HA -0.053 4.330 4.420 -0.060 0.000 0.271 158 P C -1.673 175.372 177.300 -0.426 0.000 1.226 158 P CA 0.183 63.160 63.100 -0.206 0.000 0.765 158 P CB 0.665 32.280 31.700 -0.142 0.000 0.835 159 N N 0.216 118.687 118.700 -0.381 0.000 2.351 159 N HA 0.085 4.625 4.740 -0.333 0.000 0.254 159 N C -1.107 174.288 175.510 -0.193 0.000 1.241 159 N CA -0.555 52.287 53.050 -0.347 0.000 0.883 159 N CB 0.761 39.017 38.487 -0.385 0.000 1.202 159 N HN 0.206 8.441 8.380 -0.241 0.000 0.512 160 Q N -3.073 116.611 119.800 -0.193 0.000 2.295 160 Q HA 0.335 4.502 4.340 -0.289 0.000 0.268 160 Q C -2.009 173.714 176.000 -0.461 0.000 1.010 160 Q CA -0.830 54.779 55.803 -0.324 0.000 0.856 160 Q CB 3.636 32.184 28.738 -0.317 0.000 1.349 160 Q HN -0.264 7.848 8.270 -0.151 0.067 0.412 161 V N -1.262 118.309 119.914 -0.572 0.000 2.588 161 V HA 0.300 4.198 4.120 -0.370 0.000 0.304 161 V C -2.177 173.573 176.094 -0.573 0.000 1.042 161 V CA -1.997 60.039 62.300 -0.439 0.000 0.877 161 V CB 1.337 33.077 31.823 -0.139 0.000 0.996 161 V HN 0.110 7.996 8.190 -0.506 0.000 0.425 162 Y N 5.588 125.837 120.300 -0.085 0.000 2.536 162 Y HA 0.281 4.559 4.550 -0.455 0.000 0.347 162 Y C -1.604 174.206 175.900 -0.150 0.000 1.000 162 Y CA -1.304 56.627 58.100 -0.280 0.000 1.051 162 Y CB 2.880 41.103 38.460 -0.395 0.000 1.259 162 Y HN -0.464 7.706 8.280 -0.183 0.000 0.468 163 Y N -4.970 115.381 120.300 0.086 0.000 2.519 163 Y HA 0.325 4.897 4.550 0.037 0.000 0.336 163 Y C -2.145 173.788 175.900 0.054 0.000 1.089 163 Y CA -0.872 57.260 58.100 0.053 0.000 1.025 163 Y CB 1.654 40.147 38.460 0.055 0.000 1.318 163 Y HN 0.238 8.158 8.280 -0.600 0.000 0.452 164 R N 1.336 121.988 120.500 0.253 0.000 2.828 164 R HA 0.394 4.821 4.340 0.144 0.000 0.264 164 R C -0.373 176.067 176.300 0.234 0.000 1.022 164 R CA -3.202 53.007 56.100 0.180 0.000 1.021 164 R CB 1.795 32.150 30.300 0.092 0.000 1.163 164 R HN 0.192 8.613 8.270 0.252 0.000 0.494 165 P HA 0.021 4.528 4.420 0.146 0.000 0.226 165 P C 0.066 177.443 177.300 0.128 0.000 1.153 165 P CA 1.646 64.829 63.100 0.138 0.000 0.777 165 P CB 0.317 32.073 31.700 0.094 0.000 0.794 166 M N -2.239 117.442 119.600 0.134 0.000 2.267 166 M HA -0.229 4.318 4.480 0.111 0.000 0.263 166 M C -0.633 175.807 176.300 0.233 0.000 1.063 166 M CA 2.038 57.423 55.300 0.142 0.000 1.090 166 M CB -0.030 32.639 32.600 0.115 0.000 1.392 166 M HN -0.446 7.872 8.290 0.127 0.048 0.422 167 D N 0.419 120.967 120.400 0.246 0.000 2.494 167 D HA 0.067 4.918 4.640 0.352 0.000 0.217 167 D C -1.493 174.930 176.300 0.205 0.000 1.153 167 D CA 0.997 55.166 54.000 0.283 0.000 0.954 167 D CB -0.751 40.217 40.800 0.280 0.000 1.034 167 D HN -0.666 7.811 8.370 0.226 0.029 0.518 168 E N 3.172 123.456 120.200 0.140 0.000 2.931 168 E HA 0.123 4.316 4.350 -0.262 0.000 0.327 168 E C -1.958 174.670 176.600 0.047 0.000 1.078 168 E CA 0.440 56.791 56.400 -0.082 0.000 0.974 168 E CB 0.650 30.253 29.700 -0.161 0.000 1.338 168 E HN -0.550 8.039 8.360 0.382 0.000 0.395 169 Y N -4.343 115.942 120.300 -0.026 0.000 2.830 169 Y HA 0.300 4.829 4.550 -0.035 0.000 0.248 169 Y C -1.746 174.156 175.900 0.003 0.000 1.119 169 Y CA -0.489 57.602 58.100 -0.015 0.000 1.164 169 Y CB -0.170 38.291 38.460 0.003 0.000 1.237 169 Y HN -0.065 7.947 8.280 -0.446 0.000 0.598 170 S N 0.461 116.027 115.700 -0.224 0.000 2.776 170 S HA 0.117 4.552 4.470 -0.058 0.000 0.292 170 S C -1.106 173.448 174.600 -0.077 0.000 1.187 170 S CA -1.097 57.013 58.200 -0.150 0.000 0.834 170 S CB 2.104 65.157 63.200 -0.246 0.000 1.199 170 S HN -0.690 7.478 8.310 -0.237 0.000 0.514 171 N N 0.906 119.588 118.700 -0.030 0.000 2.231 171 N HA -0.125 4.608 4.740 -0.012 0.000 0.223 171 N C 1.062 176.585 175.510 0.020 0.000 1.329 171 N CA 0.687 53.736 53.050 -0.003 0.000 0.889 171 N CB 0.650 39.148 38.487 0.018 0.000 1.125 171 N HN 0.056 8.422 8.380 -0.023 0.000 0.447 172 Q N -0.770 119.048 119.800 0.031 0.000 2.172 172 Q HA -0.198 4.206 4.340 0.107 0.000 0.200 172 Q C 1.740 177.794 176.000 0.090 0.000 0.964 172 Q CA 3.265 59.114 55.803 0.077 0.000 0.855 172 Q CB -0.041 28.727 28.738 0.049 0.000 0.918 172 Q HN 0.603 8.884 8.270 0.018 0.000 0.444 173 N N -0.737 117.992 118.700 0.048 0.000 2.106 173 N HA -0.340 4.363 4.740 -0.061 0.000 0.188 173 N C 1.505 177.013 175.510 -0.004 0.000 1.029 173 N CA 4.110 57.161 53.050 0.002 0.000 0.848 173 N CB -0.298 38.228 38.487 0.064 0.000 1.007 173 N HN 0.178 8.568 8.380 0.048 0.019 0.423 174 N N -0.589 118.167 118.700 0.092 0.000 2.223 174 N HA -0.246 4.647 4.740 0.256 0.000 0.185 174 N C 1.896 177.454 175.510 0.080 0.000 1.016 174 N CA 3.509 56.633 53.050 0.122 0.000 0.863 174 N CB -0.257 38.261 38.487 0.050 0.000 0.983 174 N HN 0.105 8.532 8.380 0.078 0.000 0.429 175 F N 1.245 121.140 119.950 -0.091 0.000 2.126 175 F HA -0.300 4.156 4.527 -0.119 0.000 0.299 175 F C 1.203 176.950 175.800 -0.089 0.000 1.096 175 F CA 2.942 60.879 58.000 -0.105 0.000 1.255 175 F CB -0.008 38.926 39.000 -0.111 0.000 0.997 175 F HN -0.489 7.819 8.300 0.180 0.100 0.479 176 V N -0.310 119.412 119.914 -0.321 0.000 2.307 176 V HA -0.693 3.070 4.120 -0.596 0.000 0.245 176 V C 2.025 177.927 176.094 -0.320 0.000 1.045 176 V CA 4.397 66.436 62.300 -0.435 0.000 1.024 176 V CB -0.306 31.300 31.823 -0.360 0.000 0.651 176 V HN -0.754 7.350 8.190 -0.130 0.008 0.449 177 H N -0.803 118.197 119.070 -0.117 0.000 2.353 177 H HA -0.301 4.203 4.556 -0.086 0.000 0.300 177 H C 2.884 178.160 175.328 -0.087 0.000 1.090 177 H CA 3.567 59.564 56.048 -0.085 0.000 1.327 177 H CB -0.095 29.638 29.762 -0.048 0.000 1.383 177 H HN -0.635 7.430 8.280 -0.358 0.000 0.508 178 N N -0.803 117.916 118.700 0.032 0.000 2.104 178 N HA -0.261 4.502 4.740 0.039 0.000 0.190 178 N C 2.004 177.497 175.510 -0.029 0.000 1.024 178 N CA 3.229 56.286 53.050 0.012 0.000 0.853 178 N CB -0.156 38.347 38.487 0.026 0.000 1.008 178 N HN -0.022 8.374 8.380 0.027 0.000 0.424 179 C N -1.476 117.739 119.300 -0.143 0.000 2.403 179 C HA -0.316 4.115 4.460 -0.049 0.000 0.279 179 C C 1.865 176.823 174.990 -0.054 0.000 1.269 179 C CA 4.087 63.025 59.018 -0.133 0.000 1.774 179 C CB -1.689 25.857 27.740 -0.323 0.000 1.993 179 C HN -0.279 7.800 8.230 -0.252 0.000 0.496 180 V N -0.909 118.969 119.914 -0.059 0.000 2.548 180 V HA -0.381 3.708 4.120 -0.052 0.000 0.249 180 V C 1.607 177.686 176.094 -0.026 0.000 1.055 180 V CA 4.104 66.379 62.300 -0.042 0.000 1.065 180 V CB -0.652 31.153 31.823 -0.030 0.000 0.681 180 V HN -0.426 7.589 8.190 -0.073 0.132 0.462 181 N N 0.111 118.808 118.700 -0.005 0.000 2.270 181 N HA -0.177 4.557 4.740 -0.011 0.000 0.181 181 N C 2.520 178.041 175.510 0.018 0.000 1.016 181 N CA 3.041 56.094 53.050 0.005 0.000 0.870 181 N CB 0.161 38.662 38.487 0.023 0.000 0.979 181 N HN -0.496 7.753 8.380 -0.000 0.131 0.431 182 I N -0.118 120.471 120.570 0.032 0.000 2.202 182 I HA -0.431 3.771 4.170 0.054 0.000 0.242 182 I C 1.413 177.564 176.117 0.057 0.000 1.091 182 I CA 4.357 65.688 61.300 0.052 0.000 1.368 182 I CB -0.227 37.817 38.000 0.073 0.000 1.058 182 I HN -0.243 7.868 8.210 0.026 0.115 0.410 183 T N 1.948 116.530 114.554 0.046 0.000 2.622 183 T HA -0.384 4.037 4.350 0.119 0.000 0.266 183 T C 2.036 176.791 174.700 0.092 0.000 1.047 183 T CA 4.520 66.660 62.100 0.067 0.000 1.159 183 T CB -0.535 68.330 68.868 -0.005 0.000 0.863 183 T HN -0.657 7.599 8.240 0.027 0.000 0.422 184 I N 0.148 120.708 120.570 -0.017 0.000 2.194 184 I HA -0.453 3.600 4.170 -0.196 0.000 0.246 184 I C 1.785 177.894 176.117 -0.013 0.000 1.093 184 I CA 2.578 63.820 61.300 -0.096 0.000 1.355 184 I CB -1.475 36.431 38.000 -0.156 0.000 1.046 184 I HN -0.731 7.455 8.210 -0.040 0.000 0.413 185 K N -0.541 119.873 120.400 0.024 0.000 1.987 185 K HA -0.402 3.946 4.320 0.046 0.000 0.216 185 K C 3.018 179.668 176.600 0.084 0.000 1.051 185 K CA 3.175 59.493 56.287 0.052 0.000 0.942 185 K CB -0.403 32.130 32.500 0.055 0.000 0.722 185 K HN -0.551 7.702 8.250 0.021 0.009 0.444 186 Q N -2.470 117.390 119.800 0.100 0.000 2.234 186 Q HA -0.246 4.151 4.340 0.096 0.000 0.206 186 Q C 2.775 178.852 176.000 0.129 0.000 0.980 186 Q CA 1.998 57.869 55.803 0.115 0.000 0.869 186 Q CB -0.690 28.119 28.738 0.118 0.000 0.912 186 Q HN -0.360 7.966 8.270 0.093 0.000 0.436 187 H N 1.123 120.214 119.070 0.035 0.000 2.460 187 H HA -0.253 4.331 4.556 0.047 0.000 0.297 187 H C 1.658 176.990 175.328 0.006 0.000 1.103 187 H CA 3.462 59.510 56.048 0.001 0.000 1.292 187 H CB -0.165 29.539 29.762 -0.097 0.000 1.376 187 H HN 0.120 8.395 8.280 0.218 0.137 0.531 188 T N -0.390 114.240 114.554 0.126 0.000 2.803 188 T HA -0.439 4.038 4.350 0.212 0.000 0.269 188 T C 1.295 176.068 174.700 0.123 0.000 1.052 188 T CA 3.540 65.734 62.100 0.157 0.000 1.136 188 T CB -0.387 68.588 68.868 0.178 0.000 0.864 188 T HN -0.360 7.804 8.240 0.119 0.147 0.467 189 V N -0.961 119.002 119.914 0.082 0.000 2.244 189 V HA -0.350 3.807 4.120 0.061 0.000 0.244 189 V C 2.745 178.857 176.094 0.030 0.000 1.042 189 V CA 3.951 66.284 62.300 0.055 0.000 1.006 189 V CB -0.692 31.161 31.823 0.050 0.000 0.641 189 V HN -0.006 8.088 8.190 0.083 0.146 0.446 190 T N 2.101 116.647 114.554 -0.013 0.000 2.881 190 T HA -0.238 4.096 4.350 -0.026 0.000 0.270 190 T C 2.359 177.061 174.700 0.003 0.000 1.068 190 T CA 4.488 66.561 62.100 -0.044 0.000 1.131 190 T CB -0.332 68.441 68.868 -0.158 0.000 0.871 190 T HN -0.360 7.862 8.240 -0.029 0.000 0.479 191 T N 3.835 118.422 114.554 0.054 0.000 2.849 191 T HA -0.443 3.982 4.350 0.125 0.000 0.270 191 T C 1.018 175.776 174.700 0.097 0.000 1.066 191 T CA 4.733 66.906 62.100 0.122 0.000 1.130 191 T CB -0.400 68.600 68.868 0.222 0.000 0.864 191 T HN -0.046 8.095 8.240 0.055 0.131 0.481 192 T N 0.193 114.789 114.554 0.070 0.000 2.951 192 T HA -0.227 4.160 4.350 0.060 0.000 0.268 192 T C 0.841 175.563 174.700 0.036 0.000 1.073 192 T CA 3.151 65.282 62.100 0.053 0.000 1.134 192 T CB -0.154 68.738 68.868 0.041 0.000 0.884 192 T HN -0.365 7.760 8.240 0.063 0.153 0.479 193 T N 1.046 115.616 114.554 0.028 0.000 2.778 193 T HA -0.245 4.112 4.350 0.011 0.000 0.269 193 T C 0.742 175.456 174.700 0.024 0.000 1.050 193 T CA 2.659 64.769 62.100 0.017 0.000 1.137 193 T CB 0.079 68.950 68.868 0.006 0.000 0.860 193 T HN -0.174 7.923 8.240 0.027 0.159 0.468 194 K N -1.901 118.521 120.400 0.037 0.000 2.360 194 K HA 0.101 4.439 4.320 0.030 0.000 0.196 194 K C 0.173 176.798 176.600 0.043 0.000 1.049 194 K CA -0.896 55.415 56.287 0.040 0.000 1.049 194 K CB 1.052 33.583 32.500 0.052 0.000 0.881 194 K HN -0.794 7.459 8.250 0.047 0.025 0.542 195 G N 0.834 109.662 108.800 0.048 0.000 2.333 195 G HA2 -0.418 3.570 3.960 0.046 0.000 0.296 195 G HA3 -0.418 3.563 3.960 0.034 0.000 0.296 195 G C -0.902 174.027 174.900 0.049 0.000 1.059 195 G CA 0.733 45.859 45.100 0.044 0.000 1.050 195 G HN -0.420 7.762 8.290 0.051 0.138 0.508 196 E N -1.088 119.154 120.200 0.070 0.000 2.459 196 E HA 0.313 4.693 4.350 0.050 0.000 0.275 196 E C -2.010 174.645 176.600 0.092 0.000 0.987 196 E CA -1.540 54.904 56.400 0.073 0.000 0.828 196 E CB 4.381 34.131 29.700 0.084 0.000 1.428 196 E HN -0.544 7.868 8.360 0.087 0.000 0.457 197 N N -1.079 117.660 118.700 0.065 0.000 2.453 197 N HA 0.234 4.984 4.740 0.017 0.000 0.290 197 N C -1.352 174.207 175.510 0.081 0.000 1.250 197 N CA -0.768 52.277 53.050 -0.007 0.000 0.815 197 N CB 1.341 39.748 38.487 -0.134 0.000 1.381 197 N HN -0.090 8.324 8.380 0.058 0.000 0.510 198 F N -5.378 114.609 119.950 0.062 0.000 2.495 198 F HA 0.517 5.091 4.527 0.079 0.000 0.327 198 F C -0.389 175.446 175.800 0.059 0.000 1.103 198 F CA -1.725 56.315 58.000 0.067 0.000 0.949 198 F CB 1.629 40.666 39.000 0.062 0.000 1.142 198 F HN -0.063 7.711 8.300 -0.876 0.000 0.457 199 T N -0.980 113.692 114.554 0.197 0.000 2.927 199 T HA 0.113 4.480 4.350 0.028 0.000 0.281 199 T C 0.627 175.425 174.700 0.164 0.000 0.998 199 T CA -1.734 60.434 62.100 0.114 0.000 1.019 199 T CB 2.486 71.409 68.868 0.092 0.000 1.061 199 T HN -0.132 8.256 8.240 0.247 0.000 0.518 200 E N 1.554 121.814 120.200 0.100 0.000 2.209 200 E HA -0.284 4.141 4.350 0.125 0.000 0.196 200 E C 2.163 178.813 176.600 0.083 0.000 0.993 200 E CA 3.527 59.983 56.400 0.093 0.000 0.819 200 E CB -0.359 29.370 29.700 0.048 0.000 0.745 200 E HN 0.674 9.069 8.360 0.059 0.000 0.477 201 T N 0.482 115.084 114.554 0.081 0.000 2.851 201 T HA -0.235 4.149 4.350 0.057 0.000 0.262 201 T C 1.307 176.093 174.700 0.144 0.000 1.043 201 T CA 4.126 66.275 62.100 0.082 0.000 1.140 201 T CB -0.183 68.711 68.868 0.044 0.000 0.872 201 T HN -0.158 8.097 8.240 0.076 0.030 0.446 202 D N 2.755 123.270 120.400 0.192 0.000 2.097 202 D HA -0.184 4.622 4.640 0.277 0.000 0.197 202 D C 2.293 178.688 176.300 0.158 0.000 0.984 202 D CA 3.358 57.496 54.000 0.230 0.000 0.826 202 D CB 0.068 41.024 40.800 0.260 0.000 0.973 202 D HN -0.754 7.652 8.370 0.183 0.074 0.460 203 V N 0.648 120.651 119.914 0.149 0.000 2.469 203 V HA -0.392 3.717 4.120 -0.018 0.000 0.251 203 V C 1.344 177.444 176.094 0.009 0.000 1.064 203 V CA 3.296 65.629 62.300 0.055 0.000 1.066 203 V CB -0.247 31.639 31.823 0.106 0.000 0.667 203 V HN 0.277 8.590 8.190 0.205 0.000 0.461 204 K N -0.674 119.744 120.400 0.030 0.000 2.002 204 K HA -0.310 3.987 4.320 -0.039 0.000 0.209 204 K C 2.669 179.232 176.600 -0.062 0.000 1.048 204 K CA 3.237 59.510 56.287 -0.022 0.000 0.930 204 K CB -0.345 32.144 32.500 -0.019 0.000 0.714 204 K HN -0.801 7.472 8.250 0.067 0.017 0.438 205 M N -2.253 117.347 119.600 -0.001 0.000 2.213 205 M HA -0.353 3.998 4.480 -0.216 0.000 0.263 205 M C 2.234 178.553 176.300 0.032 0.000 1.062 205 M CA 3.731 59.035 55.300 0.006 0.000 1.105 205 M CB 0.109 32.886 32.600 0.295 0.000 1.385 205 M HN -0.796 7.534 8.290 0.067 0.000 0.417 206 M N -0.032 119.588 119.600 0.035 0.000 2.254 206 M HA -0.331 4.184 4.480 0.058 0.000 0.265 206 M C 1.505 177.761 176.300 -0.074 0.000 1.066 206 M CA 3.722 59.017 55.300 -0.008 0.000 1.123 206 M CB 0.029 32.583 32.600 -0.076 0.000 1.388 206 M HN -0.286 7.923 8.290 0.042 0.106 0.425 207 E N -1.402 118.744 120.200 -0.090 0.000 2.204 207 E HA -0.329 3.955 4.350 -0.111 0.000 0.194 207 E C 2.288 178.831 176.600 -0.095 0.000 0.989 207 E CA 3.563 59.904 56.400 -0.098 0.000 0.824 207 E CB -0.445 29.203 29.700 -0.087 0.000 0.756 207 E HN -0.077 8.120 8.360 -0.076 0.118 0.477 208 R N -1.347 119.078 120.500 -0.125 0.000 2.090 208 R HA -0.188 4.065 4.340 -0.146 0.000 0.228 208 R C 2.351 178.591 176.300 -0.100 0.000 1.110 208 R CA 2.911 58.911 56.100 -0.167 0.000 0.973 208 R CB -0.113 29.982 30.300 -0.343 0.000 0.869 208 R HN -0.650 7.405 8.270 -0.130 0.138 0.440 209 V N -0.641 119.251 119.914 -0.038 0.000 2.548 209 V HA -0.448 3.698 4.120 0.042 0.000 0.249 209 V C 1.536 177.633 176.094 0.005 0.000 1.055 209 V CA 3.946 66.269 62.300 0.037 0.000 1.065 209 V CB -0.016 31.898 31.823 0.152 0.000 0.681 209 V HN -0.791 7.288 8.190 -0.033 0.091 0.462 210 V N 0.345 120.235 119.914 -0.040 0.000 2.295 210 V HA -0.616 3.467 4.120 -0.062 0.000 0.246 210 V C 1.457 177.511 176.094 -0.066 0.000 1.049 210 V CA 4.871 67.132 62.300 -0.065 0.000 1.024 210 V CB -0.341 31.426 31.823 -0.093 0.000 0.648 210 V HN -0.568 7.591 8.190 -0.053 0.000 0.447 211 E N -0.277 119.885 120.200 -0.063 0.000 2.023 211 E HA -0.523 3.774 4.350 -0.088 0.000 0.196 211 E C 2.074 178.619 176.600 -0.092 0.000 1.003 211 E CA 3.336 59.691 56.400 -0.074 0.000 0.809 211 E CB -0.267 29.405 29.700 -0.047 0.000 0.755 211 E HN -0.795 7.529 8.360 -0.060 0.000 0.449 212 Q N -1.276 118.489 119.800 -0.060 0.000 2.197 212 Q HA -0.305 3.981 4.340 -0.091 0.000 0.207 212 Q C 2.665 178.615 176.000 -0.083 0.000 0.984 212 Q CA 2.871 58.638 55.803 -0.060 0.000 0.869 212 Q CB -0.177 28.565 28.738 0.005 0.000 0.906 212 Q HN -0.750 7.497 8.270 -0.039 0.000 0.426 213 M N -0.206 119.355 119.600 -0.065 0.000 2.156 213 M HA -0.296 4.153 4.480 -0.052 0.000 0.264 213 M C 2.214 178.439 176.300 -0.124 0.000 1.067 213 M CA 4.096 59.356 55.300 -0.068 0.000 1.131 213 M CB 0.014 32.589 32.600 -0.043 0.000 1.368 213 M HN -0.422 7.706 8.290 -0.049 0.132 0.416 214 C N -0.630 118.586 119.300 -0.140 0.000 2.403 214 C HA -0.318 4.082 4.460 -0.099 0.000 0.277 214 C C 2.376 177.118 174.990 -0.412 0.000 1.248 214 C CA 4.573 63.485 59.018 -0.176 0.000 1.762 214 C CB -1.497 26.150 27.740 -0.156 0.000 2.014 214 C HN -0.299 7.773 8.230 -0.118 0.088 0.486 215 I N -2.130 118.179 120.570 -0.435 0.000 2.500 215 I HA -0.308 3.166 4.170 -1.160 0.000 0.252 215 I C 2.056 177.833 176.117 -0.565 0.000 1.142 215 I CA 3.195 64.101 61.300 -0.658 0.000 1.451 215 I CB 0.038 37.811 38.000 -0.377 0.000 1.093 215 I HN -0.592 7.432 8.210 -0.288 0.013 0.430 216 T N 1.336 115.704 114.554 -0.311 0.000 2.737 216 T HA -0.433 3.827 4.350 -0.151 0.000 0.269 216 T C 1.449 176.049 174.700 -0.167 0.000 1.040 216 T CA 3.604 65.595 62.100 -0.182 0.000 1.142 216 T CB -0.542 68.272 68.868 -0.091 0.000 0.861 216 T HN -0.510 7.472 8.240 -0.253 0.107 0.456 217 Q N -1.043 118.637 119.800 -0.199 0.000 2.112 217 Q HA -0.256 4.098 4.340 0.023 0.000 0.206 217 Q C 0.165 176.197 176.000 0.054 0.000 0.987 217 Q CA 2.356 58.142 55.803 -0.028 0.000 0.858 217 Q CB 0.661 29.463 28.738 0.107 0.000 0.905 217 Q HN -0.524 7.575 8.270 -0.260 0.015 0.420 218 Y N -5.116 115.184 120.300 -0.001 0.000 2.327 218 Y HA 0.271 4.826 4.550 0.008 0.000 0.325 218 Y C -0.195 175.702 175.900 -0.004 0.000 0.999 218 Y CA -2.611 55.489 58.100 0.000 0.000 1.195 218 Y CB 0.082 38.541 38.460 -0.002 0.000 1.132 218 Y HN -0.642 7.046 8.280 -0.827 0.095 0.455 219 E N 4.924 125.161 120.200 0.061 0.000 2.358 219 E HA -0.269 4.060 4.350 -0.035 0.000 0.195 219 E C 1.027 177.675 176.600 0.081 0.000 1.010 219 E CA 1.595 58.009 56.400 0.023 0.000 0.856 219 E CB -0.207 29.499 29.700 0.009 0.000 0.795 219 E HN 0.579 8.987 8.360 0.079 0.000 0.504 220 R N -1.668 118.915 120.500 0.138 0.000 2.139 220 R HA -0.302 4.089 4.340 0.085 0.000 0.243 220 R C 2.195 178.586 176.300 0.152 0.000 1.145 220 R CA 2.910 59.085 56.100 0.125 0.000 0.976 220 R CB -0.682 29.685 30.300 0.112 0.000 0.866 220 R HN 0.394 8.722 8.270 0.167 0.042 0.449 221 E N -1.414 118.933 120.200 0.245 0.000 2.028 221 E HA -0.205 4.264 4.350 0.198 0.000 0.191 221 E C 2.414 179.105 176.600 0.151 0.000 0.988 221 E CA 2.929 59.468 56.400 0.232 0.000 0.799 221 E CB -0.339 29.593 29.700 0.387 0.000 0.755 221 E HN -0.732 7.813 8.360 0.350 0.025 0.447 222 S N 0.220 115.972 115.700 0.086 0.000 2.419 222 S HA -0.374 4.140 4.470 0.074 0.000 0.233 222 S C 1.798 176.506 174.600 0.179 0.000 1.016 222 S CA 2.814 61.067 58.200 0.089 0.000 0.974 222 S CB -0.244 62.967 63.200 0.019 0.000 0.786 222 S HN -0.237 8.104 8.310 0.051 0.000 0.492 223 Q N 1.487 121.365 119.800 0.129 0.000 2.152 223 Q HA -0.318 4.082 4.340 0.100 0.000 0.206 223 Q C 1.768 177.860 176.000 0.154 0.000 0.985 223 Q CA 3.104 58.977 55.803 0.116 0.000 0.863 223 Q CB -0.108 28.672 28.738 0.070 0.000 0.904 223 Q HN -0.160 8.052 8.270 0.105 0.121 0.422 224 A N -2.266 120.649 122.820 0.158 0.000 1.968 224 A HA -0.147 4.234 4.320 0.102 0.000 0.217 224 A C 0.748 178.428 177.584 0.159 0.000 1.169 224 A CA 2.156 54.275 52.037 0.137 0.000 0.638 224 A CB -0.777 18.295 19.000 0.119 0.000 0.812 224 A HN -0.536 7.587 8.150 0.158 0.122 0.446 225 Y N -2.287 118.056 120.300 0.071 0.000 2.181 225 Y HA -0.368 4.191 4.550 0.015 0.000 0.288 225 Y C 1.125 177.049 175.900 0.039 0.000 1.146 225 Y CA 3.647 61.772 58.100 0.041 0.000 1.164 225 Y CB 0.166 38.643 38.460 0.029 0.000 0.982 225 Y HN -0.927 7.435 8.280 0.354 0.130 0.515 226 Y N -3.707 116.672 120.300 0.133 0.000 2.181 226 Y HA -0.356 4.232 4.550 0.064 0.000 0.288 226 Y C 0.438 176.345 175.900 0.013 0.000 1.146 226 Y CA 2.751 60.888 58.100 0.061 0.000 1.164 226 Y CB 0.684 39.176 38.460 0.053 0.000 0.982 226 Y HN -0.869 7.665 8.280 0.424 0.000 0.515 227 Q N -1.431 118.476 119.800 0.178 0.000 2.296 227 Q HA -0.075 4.324 4.340 0.099 0.000 0.262 227 Q C -0.367 175.640 176.000 0.010 0.000 0.981 227 Q CA 0.439 56.294 55.803 0.088 0.000 0.905 227 Q CB 0.248 29.031 28.738 0.075 0.000 1.186 227 Q HN -0.711 7.682 8.270 0.205 0.000 0.399 228 R N 0.899 121.393 120.500 -0.010 0.000 3.725 228 R HA -0.287 4.030 4.340 -0.037 0.000 0.547 228 R C -1.052 175.190 176.300 -0.097 0.000 0.243 228 R CA 0.828 56.902 56.100 -0.045 0.000 1.697 228 R CB -0.126 30.150 30.300 -0.039 0.000 1.020 228 R HN 0.306 8.582 8.270 0.010 0.000 0.560 229 G N -0.209 108.528 108.800 -0.105 0.000 5.077 229 G HA2 0.123 3.954 3.960 -0.215 0.000 0.230 229 G HA3 0.123 4.003 3.960 -0.134 0.000 0.230 229 G C -1.232 173.593 174.900 -0.126 0.000 0.924 229 G CA -0.119 44.892 45.100 -0.148 0.000 0.770 229 G HN 0.189 8.432 8.290 -0.079 0.000 0.512 230 S N 2.332 117.965 115.700 -0.112 0.000 2.481 230 S HA 0.033 4.462 4.470 -0.069 0.000 0.276 230 S C 0.223 174.768 174.600 -0.093 0.000 1.247 230 S CA 0.797 58.947 58.200 -0.083 0.000 1.053 230 S CB 0.368 63.532 63.200 -0.060 0.000 0.925 230 S HN 0.022 8.265 8.310 -0.113 0.000 0.491 231 S N 0.000 115.657 115.700 -0.071 0.000 2.498 231 S HA 0.000 4.429 4.470 -0.068 0.000 0.327 231 S CA 0.000 58.165 58.200 -0.059 0.000 1.107 231 S CB 0.000 63.166 63.200 -0.057 0.000 0.593 231 S HN 0.000 8.274 8.310 -0.061 0.000 0.517