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 1e1j_1_A DATA FIRST_RESID 125 DATA SEQUENCE LGGYMLGSAM SRPIIHFGSD YEDRYYRENM HRYPNQVYYR PVDEYSNQNN 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 3.990 4.340 -0.583 0.000 0.249 125 L C 0.000 176.827 176.870 -0.072 0.000 1.165 125 L CA 0.000 54.604 54.840 -0.393 0.000 0.813 125 L CB 0.000 41.691 42.059 -0.614 0.000 0.961 126 G N 1.911 110.709 108.800 -0.003 0.000 2.469 126 G HA2 -0.272 3.701 3.960 0.022 0.000 0.220 126 G HA3 -0.272 3.676 3.960 -0.021 0.000 0.220 126 G C 0.345 175.290 174.900 0.076 0.000 1.136 126 G CA 1.478 46.591 45.100 0.022 0.000 0.759 126 G HN 0.234 8.508 8.290 -0.026 0.000 0.562 127 G N -1.188 107.712 108.800 0.167 0.000 3.284 127 G HA2 0.087 4.095 3.960 0.081 0.000 0.236 127 G HA3 0.087 4.077 3.960 0.051 0.000 0.236 127 G C -1.270 173.690 174.900 0.100 0.000 1.158 127 G CA -0.713 44.454 45.100 0.111 0.000 0.774 127 G HN -0.332 8.076 8.290 0.232 0.021 0.545 128 Y N -0.022 120.254 120.300 -0.041 0.000 2.304 128 Y HA 0.033 4.642 4.550 -0.034 -0.079 0.328 128 Y C -0.094 175.804 175.900 -0.003 0.000 1.123 128 Y CA 0.014 58.107 58.100 -0.011 0.000 1.218 128 Y CB 0.711 39.204 38.460 0.055 0.000 1.207 128 Y HN -0.396 8.047 8.280 0.386 0.069 0.495 129 M N 1.226 120.840 119.600 0.024 0.000 1.960 129 M HA 0.142 4.665 4.480 0.072 0.000 0.229 129 M C -1.194 175.261 176.300 0.258 0.000 1.234 129 M CA -0.075 55.260 55.300 0.058 0.000 0.952 129 M CB 0.965 33.513 32.600 -0.087 0.000 1.294 129 M HN 0.771 8.985 8.290 -0.127 0.000 0.514 130 L N -0.818 120.555 121.223 0.249 0.000 2.491 130 L HA 0.617 5.362 4.340 0.392 -0.170 0.267 130 L C -0.273 176.732 176.870 0.225 0.000 0.971 130 L CA -0.511 54.514 54.840 0.309 0.000 0.857 130 L CB 2.818 45.063 42.059 0.310 0.000 1.226 130 L HN -0.090 8.230 8.230 0.150 0.000 0.408 131 G N 4.682 113.654 108.800 0.286 0.000 2.611 131 G HA2 0.190 4.278 3.960 0.212 0.000 0.273 131 G HA3 0.190 4.280 3.960 0.216 0.000 0.273 131 G C -0.499 174.442 174.900 0.068 0.000 1.305 131 G CA -0.902 44.324 45.100 0.210 0.000 1.010 131 G HN -0.261 8.207 8.290 0.295 0.000 0.509 132 S N -0.898 114.824 115.700 0.038 0.000 2.576 132 S HA -0.147 4.339 4.470 0.027 0.000 0.272 132 S C -0.301 174.292 174.600 -0.012 0.000 1.352 132 S CA -0.039 58.170 58.200 0.015 0.000 1.021 132 S CB 1.115 64.323 63.200 0.012 0.000 0.887 132 S HN 0.107 8.445 8.310 0.046 0.000 0.542 133 A N 1.018 123.835 122.820 -0.006 0.000 2.296 133 A HA -0.009 4.295 4.320 -0.027 0.000 0.264 133 A C -0.469 177.105 177.584 -0.016 0.000 1.097 133 A CA -0.274 51.755 52.037 -0.014 0.000 0.811 133 A CB 1.168 20.168 19.000 0.001 0.000 1.072 133 A HN 0.089 8.242 8.150 0.006 0.000 0.495 134 M N -1.150 118.441 119.600 -0.017 0.000 2.644 134 M HA 0.274 4.748 4.480 -0.010 0.000 0.273 134 M C -1.433 174.864 176.300 -0.006 0.000 1.253 134 M CA -0.673 54.619 55.300 -0.013 0.000 0.852 134 M CB 2.335 34.921 32.600 -0.023 0.000 1.708 134 M HN 0.325 8.607 8.290 -0.014 0.000 0.471 135 S N 1.171 116.868 115.700 -0.005 0.000 2.573 135 S HA -0.004 4.464 4.470 -0.004 0.000 0.277 135 S C 0.154 174.757 174.600 0.006 0.000 1.346 135 S CA 0.420 58.618 58.200 -0.003 0.000 1.034 135 S CB 0.940 64.135 63.200 -0.008 0.000 0.879 135 S HN 0.100 8.406 8.310 -0.006 0.000 0.528 136 R N 1.954 122.460 120.500 0.010 0.000 2.494 136 R HA 0.024 4.405 4.340 0.068 0.000 0.291 136 R C -2.087 174.244 176.300 0.051 0.000 0.953 136 R CA -1.018 55.106 56.100 0.041 0.000 1.098 136 R CB -1.396 28.906 30.300 0.004 0.000 0.911 136 R HN 0.209 8.477 8.270 -0.003 0.000 0.407 137 P HA 0.280 4.721 4.420 0.034 0.000 0.277 137 P C -1.362 176.012 177.300 0.124 0.000 1.271 137 P CA -1.112 62.023 63.100 0.060 0.000 0.795 137 P CB 0.832 32.537 31.700 0.009 0.000 1.101 138 I N -0.250 120.344 120.570 0.039 0.000 2.362 138 I HA 0.211 4.481 4.170 0.167 0.000 0.289 138 I C -1.124 174.853 176.117 -0.233 0.000 0.994 138 I CA -1.828 59.439 61.300 -0.055 0.000 1.158 138 I CB 0.055 37.935 38.000 -0.199 0.000 1.315 138 I HN 0.022 8.243 8.210 0.019 0.000 0.451 139 I N 7.013 127.377 120.570 -0.344 0.000 2.307 139 I HA 0.103 4.040 4.170 -0.390 0.000 0.289 139 I C -0.713 174.999 176.117 -0.676 0.000 1.021 139 I CA -1.394 59.547 61.300 -0.599 0.000 1.224 139 I CB 0.954 38.383 38.000 -0.951 0.000 1.376 139 I HN 0.341 8.456 8.210 -0.158 0.000 0.470 140 H N 9.619 128.499 119.070 -0.316 0.000 2.882 140 H HA 0.134 4.699 4.556 0.015 0.000 0.258 140 H C -0.287 174.969 175.328 -0.121 0.000 1.579 140 H CA -0.524 55.454 56.048 -0.117 0.000 1.340 140 H CB -1.732 28.008 29.762 -0.037 0.000 1.645 140 H HN 0.407 8.640 8.280 -0.079 0.000 0.541 141 F N 2.188 122.186 119.950 0.080 0.000 2.120 141 F HA -0.280 4.257 4.527 0.017 0.000 0.300 141 F C 0.876 176.711 175.800 0.058 0.000 1.095 141 F CA 1.632 59.659 58.000 0.045 0.000 1.249 141 F CB 0.157 39.176 39.000 0.033 0.000 0.995 141 F HN -0.647 7.637 8.300 -0.027 0.000 0.480 142 G N -3.536 105.429 108.800 0.276 0.000 2.425 142 G HA2 -0.163 3.891 3.960 0.157 0.000 0.177 142 G HA3 -0.163 3.878 3.960 0.136 0.000 0.177 142 G C -1.427 173.576 174.900 0.173 0.000 0.999 142 G CA -0.586 44.621 45.100 0.180 0.000 0.723 142 G HN -0.017 8.453 8.290 0.333 0.020 0.491 143 S N -0.075 115.758 115.700 0.221 0.000 2.540 143 S HA 0.295 4.858 4.470 0.156 0.000 0.275 143 S C -0.995 173.732 174.600 0.211 0.000 1.123 143 S CA -1.228 57.085 58.200 0.189 0.000 0.907 143 S CB 2.284 65.591 63.200 0.178 0.000 1.081 143 S HN -0.540 7.952 8.310 0.303 0.000 0.476 144 D N 4.528 125.036 120.400 0.180 0.000 2.178 144 D HA -0.250 4.487 4.640 0.161 0.000 0.201 144 D C 1.873 178.259 176.300 0.143 0.000 0.980 144 D CA 2.694 56.789 54.000 0.158 0.000 0.842 144 D CB 0.046 40.924 40.800 0.131 0.000 0.948 144 D HN 0.563 9.029 8.370 0.161 0.000 0.472 145 Y N 0.520 120.861 120.300 0.069 0.000 2.097 145 Y HA -0.403 4.186 4.550 0.064 0.000 0.282 145 Y C 1.505 177.441 175.900 0.060 0.000 1.152 145 Y CA 3.388 61.525 58.100 0.061 0.000 1.136 145 Y CB 0.038 38.526 38.460 0.047 0.000 0.975 145 Y HN -0.171 8.259 8.280 0.283 0.020 0.498 146 E N -3.102 117.032 120.200 -0.110 0.000 2.152 146 E HA -0.393 3.673 4.350 -0.474 0.000 0.192 146 E C 1.932 178.371 176.600 -0.269 0.000 0.983 146 E CA 3.396 59.526 56.400 -0.450 0.000 0.818 146 E CB -0.608 28.596 29.700 -0.826 0.000 0.758 146 E HN -0.092 8.319 8.360 0.084 0.000 0.467 147 D N 0.674 121.149 120.400 0.125 0.000 2.117 147 D HA -0.212 4.801 4.640 0.623 0.000 0.198 147 D C 2.340 178.726 176.300 0.143 0.000 0.982 147 D CA 3.245 57.434 54.000 0.316 0.000 0.828 147 D CB 0.180 41.124 40.800 0.240 0.000 0.967 147 D HN -0.509 7.819 8.370 0.126 0.117 0.464 148 R N -0.553 119.947 120.500 0.000 0.000 2.081 148 R HA -0.268 4.028 4.340 -0.074 0.000 0.235 148 R C 2.165 178.389 176.300 -0.126 0.000 1.131 148 R CA 3.004 59.049 56.100 -0.091 0.000 0.960 148 R CB -0.312 29.899 30.300 -0.148 0.000 0.856 148 R HN -0.225 8.034 8.270 -0.018 0.000 0.436 149 Y N 1.174 121.299 120.300 -0.291 0.000 2.097 149 Y HA -0.418 3.967 4.550 -0.276 0.000 0.282 149 Y C 1.609 177.447 175.900 -0.104 0.000 1.152 149 Y CA 3.675 61.612 58.100 -0.271 0.000 1.136 149 Y CB -0.085 38.141 38.460 -0.390 0.000 0.975 149 Y HN -0.375 7.729 8.280 -0.151 0.086 0.498 150 Y N -1.114 119.246 120.300 0.100 0.000 2.128 150 Y HA -0.464 4.126 4.550 0.066 0.000 0.284 150 Y C 2.322 178.151 175.900 -0.117 0.000 1.154 150 Y CA 2.614 60.758 58.100 0.074 0.000 1.149 150 Y CB -0.087 38.563 38.460 0.317 0.000 0.976 150 Y HN 0.020 8.482 8.280 0.304 0.000 0.505 151 R N -2.807 117.513 120.500 -0.300 0.000 2.105 151 R HA -0.450 3.519 4.340 -0.617 0.000 0.239 151 R C 2.828 178.935 176.300 -0.320 0.000 1.135 151 R CA 2.734 58.594 56.100 -0.400 0.000 0.967 151 R CB -0.674 29.483 30.300 -0.238 0.000 0.861 151 R HN -0.402 7.768 8.270 -0.069 0.059 0.442 152 E N -1.581 118.464 120.200 -0.260 0.000 2.058 152 E HA -0.228 4.005 4.350 -0.195 0.000 0.194 152 E C 1.062 177.522 176.600 -0.233 0.000 0.997 152 E CA 2.726 58.987 56.400 -0.232 0.000 0.801 152 E CB -0.092 29.453 29.700 -0.258 0.000 0.746 152 E HN 0.125 8.347 8.360 -0.230 0.000 0.450 153 N N -3.496 115.009 118.700 -0.325 0.000 2.200 153 N HA 0.311 4.949 4.740 -0.171 0.000 0.224 153 N C -0.189 174.960 175.510 -0.602 0.000 1.179 153 N CA -0.251 52.596 53.050 -0.338 0.000 0.877 153 N CB 1.247 39.612 38.487 -0.204 0.000 1.072 153 N HN -0.532 7.632 8.380 -0.361 0.000 0.519 154 M N -2.557 116.692 119.600 -0.585 0.000 2.374 154 M HA -0.212 3.852 4.480 -0.694 0.000 0.264 154 M C 0.161 176.396 176.300 -0.108 0.000 1.067 154 M CA 3.281 58.290 55.300 -0.484 0.000 1.103 154 M CB -0.397 31.848 32.600 -0.591 0.000 1.402 154 M HN -0.933 7.072 8.290 -0.476 0.000 0.444 155 H N -2.596 116.363 119.070 -0.185 0.000 2.502 155 H HA -0.137 4.387 4.556 -0.053 0.000 0.283 155 H C 0.740 176.066 175.328 -0.003 0.000 1.015 155 H CA 1.013 57.017 56.048 -0.073 0.000 1.298 155 H CB 0.382 30.104 29.762 -0.067 0.000 1.411 155 H HN -0.048 8.154 8.280 -0.066 0.038 0.556 156 R N -2.592 117.916 120.500 0.013 0.000 2.093 156 R HA -0.127 4.231 4.340 0.029 0.000 0.224 156 R C 0.956 177.291 176.300 0.058 0.000 1.101 156 R CA 0.171 56.310 56.100 0.065 0.000 0.979 156 R CB 0.465 30.907 30.300 0.236 0.000 0.877 156 R HN -0.438 7.654 8.270 -0.028 0.161 0.441 157 Y N -0.132 120.078 120.300 -0.150 0.000 2.511 157 Y HA -0.099 4.242 4.550 -0.350 0.000 0.347 157 Y C -1.608 174.224 175.900 -0.113 0.000 1.257 157 Y CA -2.433 55.556 58.100 -0.186 0.000 1.469 157 Y CB -1.800 36.627 38.460 -0.056 0.000 1.353 157 Y HN -0.685 7.597 8.280 0.121 0.071 0.617 158 P HA 0.014 4.424 4.420 -0.017 0.000 0.271 158 P C -1.158 176.143 177.300 0.003 0.000 1.244 158 P CA -0.179 62.902 63.100 -0.031 0.000 0.793 158 P CB 0.972 32.603 31.700 -0.114 0.000 0.984 159 N N -2.612 116.075 118.700 -0.021 0.000 2.273 159 N HA -0.078 4.672 4.740 0.016 0.000 0.192 159 N C -0.859 174.615 175.510 -0.061 0.000 1.132 159 N CA 0.739 53.782 53.050 -0.011 0.000 0.887 159 N CB 0.986 39.483 38.487 0.017 0.000 1.048 159 N HN 0.199 8.555 8.380 -0.040 0.000 0.490 160 Q N -2.954 116.771 119.800 -0.124 0.000 2.615 160 Q HA 0.139 4.390 4.340 -0.149 0.000 0.298 160 Q C -1.997 173.811 176.000 -0.321 0.000 1.023 160 Q CA -1.042 54.653 55.803 -0.181 0.000 0.768 160 Q CB 3.679 32.332 28.738 -0.142 0.000 1.500 160 Q HN -0.713 7.470 8.270 -0.145 0.000 0.441 161 V N -4.598 115.098 119.914 -0.364 0.000 3.156 161 V HA 0.388 4.144 4.120 -0.607 0.000 0.311 161 V C -2.580 173.270 176.094 -0.405 0.000 1.208 161 V CA -2.335 59.698 62.300 -0.445 0.000 1.063 161 V CB 2.432 34.082 31.823 -0.288 0.000 1.098 161 V HN 0.065 8.093 8.190 -0.270 0.000 0.452 162 Y N -1.938 118.440 120.300 0.130 0.000 2.409 162 Y HA 0.632 5.535 4.550 0.331 -0.154 0.343 162 Y C -0.897 175.323 175.900 0.533 0.000 0.973 162 Y CA -2.019 56.271 58.100 0.318 0.000 1.064 162 Y CB 2.208 40.821 38.460 0.256 0.000 1.207 162 Y HN -0.202 8.062 8.280 -0.026 0.000 0.452 163 Y N -2.400 118.111 120.300 0.352 0.000 2.914 163 Y HA 0.400 5.070 4.550 0.199 0.000 0.327 163 Y C -2.798 172.916 175.900 -0.310 0.000 1.440 163 Y CA -2.438 55.676 58.100 0.024 0.000 1.086 163 Y CB 0.925 39.228 38.460 -0.262 0.000 1.544 163 Y HN -0.284 8.413 8.280 0.695 0.000 0.442 164 R N -0.887 119.295 120.500 -0.530 0.000 2.856 164 R HA 0.415 4.389 4.340 -0.610 0.000 0.258 164 R C -2.154 173.799 176.300 -0.579 0.000 1.066 164 R CA -3.348 52.393 56.100 -0.598 0.000 1.045 164 R CB 1.373 31.287 30.300 -0.643 0.000 1.178 164 R HN 0.246 8.501 8.270 -0.026 0.000 0.499 165 P HA -0.025 4.087 4.420 -0.513 0.000 0.274 165 P C -0.421 176.778 177.300 -0.169 0.000 1.260 165 P CA -0.901 61.969 63.100 -0.383 0.000 0.793 165 P CB 0.518 32.032 31.700 -0.310 0.000 1.048 166 V N 0.145 119.910 119.914 -0.249 0.000 2.008 166 V HA -0.096 4.096 4.120 0.119 0.000 0.262 166 V C -1.024 175.076 176.094 0.010 0.000 1.580 166 V CA -0.441 61.815 62.300 -0.074 0.000 1.515 166 V CB -3.028 28.707 31.823 -0.147 0.000 1.474 166 V HN 0.422 8.280 8.190 -0.555 0.000 0.504 167 D N 1.968 122.387 120.400 0.031 0.000 2.470 167 D HA 0.107 4.855 4.640 0.180 0.000 0.238 167 D C 0.386 176.730 176.300 0.074 0.000 1.054 167 D CA 1.177 55.228 54.000 0.085 0.000 0.896 167 D CB 2.181 42.996 40.800 0.025 0.000 1.118 167 D HN -0.368 7.940 8.370 -0.016 0.052 0.497 168 E N -2.473 117.759 120.200 0.053 0.000 3.383 168 E HA -0.058 4.333 4.350 0.068 0.000 0.256 168 E C 0.706 177.358 176.600 0.087 0.000 1.197 168 E CA 0.394 56.833 56.400 0.066 0.000 1.851 168 E CB 0.458 30.191 29.700 0.055 0.000 2.128 168 E HN -0.215 8.163 8.360 0.030 0.000 0.951 169 Y N 0.521 120.721 120.300 -0.167 0.000 1.977 169 Y HA -0.289 4.112 4.550 -0.248 0.000 0.264 169 Y C 0.718 176.471 175.900 -0.246 0.000 1.167 169 Y CA 2.313 60.225 58.100 -0.313 0.000 1.102 169 Y CB 0.284 38.335 38.460 -0.682 0.000 0.948 169 Y HN -0.087 8.258 8.280 0.108 0.000 0.489 170 S N -2.844 112.863 115.700 0.012 0.000 3.254 170 S HA -0.373 4.264 4.470 0.279 0.000 0.327 170 S C -1.478 173.199 174.600 0.127 0.000 0.892 170 S CA 0.346 58.633 58.200 0.145 0.000 1.357 170 S CB -0.576 62.719 63.200 0.159 0.000 1.022 170 S HN 0.180 8.488 8.310 -0.004 0.000 0.524 171 N N 1.210 120.002 118.700 0.153 0.000 2.577 171 N HA 0.120 4.922 4.740 0.104 0.000 0.285 171 N C -0.939 174.672 175.510 0.169 0.000 1.309 171 N CA -0.824 52.301 53.050 0.125 0.000 0.798 171 N CB 1.785 40.296 38.487 0.039 0.000 1.463 171 N HN -0.407 8.131 8.380 0.264 0.000 0.518 172 Q N 0.305 120.093 119.800 -0.019 0.000 2.093 172 Q HA 0.022 4.040 4.340 -0.536 0.000 0.234 172 Q C 1.126 177.033 176.000 -0.156 0.000 0.988 172 Q CA 1.789 57.425 55.803 -0.278 0.000 0.855 172 Q CB 0.935 29.450 28.738 -0.371 0.000 1.026 172 Q HN 0.152 8.417 8.270 -0.009 0.000 0.506 173 N N -1.028 117.585 118.700 -0.145 0.000 2.205 173 N HA -0.349 4.232 4.740 -0.265 0.000 0.186 173 N C 1.511 176.987 175.510 -0.057 0.000 1.015 173 N CA 3.954 56.903 53.050 -0.169 0.000 0.862 173 N CB -0.372 38.033 38.487 -0.137 0.000 0.986 173 N HN 0.255 8.552 8.380 -0.138 0.000 0.429 174 N N -2.311 116.429 118.700 0.065 0.000 2.396 174 N HA -0.178 4.706 4.740 0.239 0.000 0.180 174 N C 0.615 176.237 175.510 0.185 0.000 1.028 174 N CA 2.136 55.269 53.050 0.138 0.000 0.893 174 N CB -0.330 38.191 38.487 0.057 0.000 0.967 174 N HN 0.115 8.502 8.380 0.032 0.012 0.440 175 F N 0.047 120.017 119.950 0.034 0.000 2.219 175 F HA -0.081 4.564 4.527 0.196 0.000 0.294 175 F C 0.975 176.821 175.800 0.076 0.000 1.086 175 F CA 0.550 58.621 58.000 0.120 0.000 1.330 175 F CB 0.529 39.624 39.000 0.157 0.000 1.047 175 F HN -0.314 7.956 8.300 0.226 0.166 0.495 176 V N 2.242 122.227 119.914 0.117 0.000 2.255 176 V HA -0.550 3.511 4.120 -0.098 0.000 0.247 176 V C 2.181 178.271 176.094 -0.007 0.000 1.051 176 V CA 4.381 66.634 62.300 -0.078 0.000 1.018 176 V CB -0.484 31.188 31.823 -0.252 0.000 0.641 176 V HN 0.280 8.449 8.190 0.057 0.055 0.445 177 H N -2.875 116.234 119.070 0.066 0.000 2.457 177 H HA -0.244 4.328 4.556 0.026 0.000 0.297 177 H C 2.410 177.801 175.328 0.105 0.000 1.092 177 H CA 3.099 59.181 56.048 0.056 0.000 1.309 177 H CB -0.461 29.322 29.762 0.036 0.000 1.382 177 H HN 0.317 8.543 8.280 -0.091 0.000 0.535 178 D N 0.309 120.896 120.400 0.312 0.000 2.146 178 D HA -0.089 4.705 4.640 0.256 0.000 0.209 178 D C 1.828 178.338 176.300 0.351 0.000 0.973 178 D CA 2.575 56.779 54.000 0.341 0.000 0.860 178 D CB 0.510 41.576 40.800 0.444 0.000 1.015 178 D HN -0.363 8.035 8.370 0.335 0.173 0.465 179 c N -0.258 118.575 118.600 0.388 0.000 2.403 179 c HA -0.112 4.735 4.570 0.463 0.000 0.277 179 c C 2.505 176.676 174.090 0.135 0.000 1.248 179 c CA 2.429 58.931 56.329 0.288 0.000 1.762 179 c CB -1.771 40.782 42.510 0.072 0.000 2.014 179 c HN 0.388 8.883 8.230 0.442 0.000 0.486 180 V N 2.031 121.990 119.914 0.074 0.000 2.244 180 V HA -0.490 3.610 4.120 -0.034 0.000 0.244 180 V C 2.071 178.191 176.094 0.044 0.000 1.042 180 V CA 5.100 67.409 62.300 0.015 0.000 1.006 180 V CB -0.284 31.533 31.823 -0.009 0.000 0.641 180 V HN 0.440 8.670 8.190 0.093 0.016 0.446 181 N N -1.291 117.461 118.700 0.087 0.000 2.381 181 N HA -0.222 4.550 4.740 0.054 0.000 0.182 181 N C 2.441 177.995 175.510 0.073 0.000 1.025 181 N CA 2.588 55.683 53.050 0.075 0.000 0.888 181 N CB -0.256 38.282 38.487 0.085 0.000 0.965 181 N HN -0.755 7.698 8.380 0.123 0.000 0.438 182 I N 0.143 120.766 120.570 0.089 0.000 2.142 182 I HA -0.393 3.775 4.170 -0.002 0.000 0.240 182 I C 1.683 177.857 176.117 0.095 0.000 1.078 182 I CA 3.760 65.086 61.300 0.043 0.000 1.343 182 I CB -0.903 37.093 38.000 -0.007 0.000 1.046 182 I HN 0.634 8.800 8.210 0.131 0.123 0.405 183 T N 0.452 115.076 114.554 0.118 0.000 3.035 183 T HA -0.226 4.283 4.350 0.264 0.000 0.268 183 T C 1.883 176.613 174.700 0.050 0.000 1.109 183 T CA 4.360 66.526 62.100 0.111 0.000 1.119 183 T CB -0.237 68.619 68.868 -0.020 0.000 0.900 183 T HN -0.037 8.183 8.240 0.100 0.080 0.503 184 I N 0.549 121.139 120.570 0.033 0.000 2.729 184 I HA -0.068 4.045 4.170 -0.096 0.000 0.256 184 I C 1.020 177.253 176.117 0.194 0.000 1.115 184 I CA 1.192 62.506 61.300 0.022 0.000 1.446 184 I CB -0.034 37.937 38.000 -0.049 0.000 1.176 184 I HN 0.318 8.426 8.210 0.037 0.124 0.446 185 K N 0.877 121.353 120.400 0.126 0.000 2.097 185 K HA -0.366 4.029 4.320 0.125 0.000 0.206 185 K C 2.216 178.884 176.600 0.113 0.000 1.049 185 K CA 3.512 59.866 56.287 0.112 0.000 0.933 185 K CB 0.029 32.566 32.500 0.062 0.000 0.717 185 K HN 0.048 8.234 8.250 0.087 0.116 0.442 186 Q N -3.141 116.732 119.800 0.122 0.000 2.124 186 Q HA -0.358 4.023 4.340 0.069 0.000 0.202 186 Q C 1.776 177.876 176.000 0.167 0.000 0.977 186 Q CA 3.077 58.953 55.803 0.121 0.000 0.850 186 Q CB -1.213 27.608 28.738 0.138 0.000 0.901 186 Q HN -0.019 8.321 8.270 0.117 0.000 0.429 187 H N 0.007 119.129 119.070 0.087 0.000 2.363 187 H HA -0.066 4.569 4.556 0.131 0.000 0.301 187 H C 1.663 177.081 175.328 0.150 0.000 1.074 187 H CA 3.611 59.725 56.048 0.110 0.000 1.354 187 H CB -0.032 29.753 29.762 0.039 0.000 1.397 187 H HN -0.332 8.005 8.280 0.317 0.133 0.516 188 T N 1.978 116.493 114.554 -0.065 0.000 3.113 188 T HA -0.110 4.041 4.350 -0.332 0.000 0.263 188 T C 1.806 176.475 174.700 -0.051 0.000 1.143 188 T CA 3.617 65.638 62.100 -0.132 0.000 1.090 188 T CB -0.519 68.368 68.868 0.031 0.000 0.922 188 T HN 0.135 8.455 8.240 0.247 0.068 0.521 189 V N 3.199 123.108 119.914 -0.008 0.000 2.326 189 V HA -0.056 4.056 4.120 -0.013 0.000 0.238 189 V C 1.678 177.767 176.094 -0.009 0.000 1.038 189 V CA 3.169 65.466 62.300 -0.004 0.000 1.032 189 V CB 0.247 32.078 31.823 0.012 0.000 0.675 189 V HN -0.492 7.539 8.190 0.026 0.174 0.467 190 T N 2.083 116.648 114.554 0.018 0.000 2.833 190 T HA -0.301 4.061 4.350 0.019 0.000 0.269 190 T C 1.868 176.574 174.700 0.010 0.000 1.054 190 T CA 4.551 66.669 62.100 0.031 0.000 1.135 190 T CB -0.549 68.365 68.868 0.077 0.000 0.869 190 T HN -0.007 8.259 8.240 0.043 0.000 0.466 191 T N 1.190 115.733 114.554 -0.019 0.000 2.622 191 T HA -0.267 4.031 4.350 -0.087 0.000 0.266 191 T C 1.605 176.228 174.700 -0.128 0.000 1.047 191 T CA 5.108 67.142 62.100 -0.110 0.000 1.159 191 T CB -0.139 68.606 68.868 -0.205 0.000 0.863 191 T HN 0.348 8.544 8.240 -0.034 0.024 0.422 192 T N -0.194 114.300 114.554 -0.100 0.000 2.881 192 T HA -0.160 4.244 4.350 -0.094 -0.110 0.270 192 T C 1.963 176.631 174.700 -0.054 0.000 1.068 192 T CA 3.726 65.780 62.100 -0.077 0.000 1.131 192 T CB -0.632 68.203 68.868 -0.057 0.000 0.871 192 T HN -0.262 7.922 8.240 -0.095 0.000 0.479 193 T N 3.912 118.443 114.554 -0.038 0.000 2.788 193 T HA -0.226 4.111 4.350 -0.022 0.000 0.268 193 T C 1.128 175.812 174.700 -0.027 0.000 1.044 193 T CA 3.521 65.607 62.100 -0.024 0.000 1.139 193 T CB -0.088 68.774 68.868 -0.009 0.000 0.867 193 T HN -0.128 7.967 8.240 -0.036 0.124 0.454 194 K N -0.354 120.025 120.400 -0.035 0.000 2.444 194 K HA 0.050 4.355 4.320 -0.025 0.000 0.193 194 K C 0.463 177.028 176.600 -0.059 0.000 1.024 194 K CA -0.006 56.258 56.287 -0.038 0.000 1.077 194 K CB 0.101 32.584 32.500 -0.028 0.000 0.833 194 K HN -0.378 7.735 8.250 -0.041 0.113 0.517 195 G N -0.581 108.177 108.800 -0.070 0.000 2.153 195 G HA2 -0.450 3.473 3.960 -0.061 0.000 0.252 195 G HA3 -0.450 3.467 3.960 -0.071 0.000 0.252 195 G C -0.665 174.164 174.900 -0.117 0.000 0.994 195 G CA 0.260 45.314 45.100 -0.077 0.000 0.698 195 G HN -0.375 7.659 8.290 -0.067 0.216 0.521 196 E N 0.380 120.474 120.200 -0.177 0.000 2.254 196 E HA 0.168 4.374 4.350 -0.239 0.000 0.261 196 E C -1.697 174.692 176.600 -0.351 0.000 1.051 196 E CA -1.723 54.498 56.400 -0.298 0.000 0.902 196 E CB 1.761 31.210 29.700 -0.419 0.000 1.168 196 E HN 0.092 8.228 8.360 -0.168 0.123 0.423 197 N N 0.358 118.804 118.700 -0.424 0.000 2.839 197 N HA 0.084 4.674 4.740 -0.251 0.000 0.230 197 N C -1.058 174.320 175.510 -0.219 0.000 1.388 197 N CA -0.598 52.290 53.050 -0.269 0.000 0.747 197 N CB 0.153 38.566 38.487 -0.124 0.000 1.411 197 N HN 0.159 8.254 8.380 -0.475 0.000 0.556 198 F N 2.492 122.459 119.950 0.028 0.000 2.608 198 F HA -0.200 4.420 4.527 0.155 0.000 0.380 198 F C 0.867 176.725 175.800 0.097 0.000 1.083 198 F CA 1.228 59.298 58.000 0.117 0.000 1.266 198 F CB -0.146 38.989 39.000 0.226 0.000 1.076 198 F HN -0.442 7.532 8.300 -0.543 0.000 0.574 199 T N 2.782 117.505 114.554 0.282 0.000 2.788 199 T HA 0.013 4.440 4.350 0.127 0.000 0.287 199 T C 0.751 175.541 174.700 0.150 0.000 1.007 199 T CA -1.402 60.802 62.100 0.172 0.000 1.005 199 T CB 1.263 70.220 68.868 0.148 0.000 1.012 199 T HN -0.161 8.470 8.240 0.341 -0.187 0.530 200 E N 0.260 120.515 120.200 0.091 0.000 2.267 200 E HA -0.343 4.049 4.350 0.069 0.000 0.197 200 E C 1.731 178.347 176.600 0.027 0.000 0.998 200 E CA 4.321 60.756 56.400 0.058 0.000 0.830 200 E CB -0.341 29.380 29.700 0.036 0.000 0.751 200 E HN 0.502 8.908 8.360 0.077 0.000 0.491 201 T N -0.892 113.674 114.554 0.021 0.000 2.821 201 T HA -0.265 4.037 4.350 -0.079 0.000 0.267 201 T C 1.737 176.412 174.700 -0.042 0.000 1.046 201 T CA 4.464 66.529 62.100 -0.058 0.000 1.139 201 T CB -0.356 68.437 68.868 -0.125 0.000 0.871 201 T HN 0.075 8.302 8.240 0.056 0.047 0.454 202 D N 2.272 122.717 120.400 0.075 0.000 2.097 202 D HA -0.204 4.551 4.640 0.191 0.000 0.197 202 D C 2.291 178.489 176.300 -0.170 0.000 0.984 202 D CA 3.936 57.985 54.000 0.082 0.000 0.826 202 D CB -0.355 40.619 40.800 0.290 0.000 0.973 202 D HN -0.718 7.641 8.370 0.134 0.092 0.460 203 V N 0.906 120.786 119.914 -0.057 0.000 2.252 203 V HA -0.591 3.400 4.120 -0.216 0.000 0.249 203 V C 1.815 177.834 176.094 -0.125 0.000 1.056 203 V CA 5.166 67.408 62.300 -0.096 0.000 1.022 203 V CB -0.145 31.702 31.823 0.039 0.000 0.641 203 V HN 0.235 8.460 8.190 0.059 0.000 0.445 204 K N -1.132 119.227 120.400 -0.067 0.000 2.103 204 K HA -0.319 3.978 4.320 -0.039 0.000 0.207 204 K C 2.618 179.196 176.600 -0.038 0.000 1.048 204 K CA 2.984 59.244 56.287 -0.045 0.000 0.930 204 K CB -0.397 32.086 32.500 -0.029 0.000 0.716 204 K HN -0.144 7.972 8.250 -0.042 0.109 0.444 205 M N -0.364 119.208 119.600 -0.046 0.000 2.077 205 M HA -0.485 4.129 4.480 0.223 0.000 0.261 205 M C 1.993 178.204 176.300 -0.148 0.000 1.070 205 M CA 4.510 59.834 55.300 0.040 0.000 1.125 205 M CB 0.196 32.908 32.600 0.186 0.000 1.339 205 M HN -0.529 7.608 8.290 -0.081 0.104 0.409 206 M N -1.361 118.011 119.600 -0.380 0.000 2.213 206 M HA -0.547 3.706 4.480 -0.378 0.000 0.263 206 M C 1.991 178.119 176.300 -0.287 0.000 1.062 206 M CA 4.327 59.356 55.300 -0.452 0.000 1.105 206 M CB -0.446 31.704 32.600 -0.750 0.000 1.385 206 M HN 0.408 8.410 8.290 -0.480 0.000 0.417 207 E N -0.579 119.495 120.200 -0.210 0.000 2.065 207 E HA -0.419 3.854 4.350 -0.129 0.000 0.201 207 E C 2.540 179.057 176.600 -0.139 0.000 1.016 207 E CA 3.893 60.212 56.400 -0.134 0.000 0.818 207 E CB -0.589 29.068 29.700 -0.073 0.000 0.749 207 E HN 0.493 8.614 8.360 -0.207 0.115 0.453 208 R N -1.745 118.668 120.500 -0.145 0.000 2.080 208 R HA -0.243 4.158 4.340 -0.160 -0.157 0.236 208 R C 2.683 178.851 176.300 -0.219 0.000 1.137 208 R CA 2.568 58.557 56.100 -0.184 0.000 0.943 208 R CB -0.494 29.667 30.300 -0.232 0.000 0.846 208 R HN -0.604 7.592 8.270 -0.124 0.000 0.431 209 V N 0.352 120.118 119.914 -0.247 0.000 2.287 209 V HA -0.397 3.579 4.120 -0.239 0.000 0.248 209 V C 2.326 178.315 176.094 -0.175 0.000 1.053 209 V CA 4.461 66.628 62.300 -0.221 0.000 1.027 209 V CB -0.480 31.236 31.823 -0.178 0.000 0.646 209 V HN -0.351 7.687 8.190 -0.254 0.000 0.447 210 V N -0.147 119.658 119.914 -0.183 0.000 2.407 210 V HA -0.374 3.638 4.120 -0.179 0.000 0.248 210 V C 2.298 178.285 176.094 -0.178 0.000 1.055 210 V CA 3.562 65.755 62.300 -0.179 0.000 1.049 210 V CB -1.381 30.335 31.823 -0.179 0.000 0.662 210 V HN 0.507 8.468 8.190 -0.199 0.109 0.455 211 E N 1.106 121.204 120.200 -0.171 0.000 2.051 211 E HA -0.412 3.826 4.350 -0.186 0.000 0.192 211 E C 2.224 178.716 176.600 -0.179 0.000 0.991 211 E CA 3.602 59.895 56.400 -0.178 0.000 0.799 211 E CB -0.062 29.538 29.700 -0.167 0.000 0.748 211 E HN -0.046 8.121 8.360 -0.167 0.092 0.449 212 Q N -1.531 118.169 119.800 -0.168 0.000 2.084 212 Q HA -0.274 3.983 4.340 -0.139 0.000 0.202 212 Q C 2.874 178.789 176.000 -0.142 0.000 0.978 212 Q CA 2.342 58.057 55.803 -0.147 0.000 0.844 212 Q CB -0.577 28.078 28.738 -0.138 0.000 0.898 212 Q HN 0.134 8.226 8.270 -0.175 0.073 0.426 213 M N 1.301 120.808 119.600 -0.155 0.000 2.065 213 M HA -0.393 4.004 4.480 -0.139 0.000 0.259 213 M C 2.558 178.722 176.300 -0.226 0.000 1.071 213 M CA 4.641 59.839 55.300 -0.170 0.000 1.109 213 M CB -0.042 32.451 32.600 -0.179 0.000 1.313 213 M HN 0.205 8.401 8.290 -0.157 0.000 0.408 214 c N -0.131 118.308 118.600 -0.269 0.000 2.429 214 c HA -0.369 3.889 4.570 -0.520 0.000 0.277 214 c C 2.215 176.135 174.090 -0.282 0.000 1.262 214 c CA 4.169 60.277 56.329 -0.368 0.000 1.733 214 c CB -1.780 40.525 42.510 -0.341 0.000 2.010 214 c HN 0.147 8.126 8.230 -0.239 0.108 0.483 215 I N 0.287 120.735 120.570 -0.203 0.000 2.179 215 I HA -0.576 3.515 4.170 -0.131 0.000 0.242 215 I C 1.547 177.630 176.117 -0.056 0.000 1.088 215 I CA 4.758 65.979 61.300 -0.131 0.000 1.357 215 I CB -0.325 37.588 38.000 -0.144 0.000 1.051 215 I HN 0.598 8.685 8.210 -0.205 0.000 0.409 216 T N 2.204 116.704 114.554 -0.090 0.000 2.720 216 T HA -0.424 3.904 4.350 -0.036 0.000 0.268 216 T C 2.156 176.816 174.700 -0.066 0.000 1.037 216 T CA 5.066 67.127 62.100 -0.065 0.000 1.144 216 T CB -0.525 68.297 68.868 -0.076 0.000 0.864 216 T HN -0.094 7.996 8.240 -0.123 0.076 0.444 217 Q N 1.437 121.157 119.800 -0.132 0.000 2.020 217 Q HA -0.312 3.978 4.340 -0.084 0.000 0.202 217 Q C 1.845 177.809 176.000 -0.060 0.000 0.982 217 Q CA 3.613 59.330 55.803 -0.144 0.000 0.838 217 Q CB -0.415 28.100 28.738 -0.373 0.000 0.899 217 Q HN 0.211 8.367 8.270 -0.190 0.000 0.423 218 Y N 1.312 121.498 120.300 -0.191 0.000 2.069 218 Y HA -0.580 3.935 4.550 -0.058 0.000 0.278 218 Y C 1.747 177.601 175.900 -0.076 0.000 1.175 218 Y CA 4.191 62.221 58.100 -0.115 0.000 1.134 218 Y CB 0.045 38.417 38.460 -0.146 0.000 0.965 218 Y HN 0.432 8.680 8.280 -0.053 0.000 0.498 219 E N -2.640 117.607 120.200 0.079 0.000 2.077 219 E HA -0.377 3.953 4.350 -0.033 0.000 0.193 219 E C 2.919 179.488 176.600 -0.052 0.000 0.989 219 E CA 3.226 59.632 56.400 0.010 0.000 0.800 219 E CB -0.618 29.120 29.700 0.063 0.000 0.746 219 E HN 0.041 8.504 8.360 0.171 0.000 0.452 220 R N -1.375 119.104 120.500 -0.035 0.000 2.073 220 R HA -0.259 4.075 4.340 -0.010 0.000 0.234 220 R C 2.821 179.105 176.300 -0.026 0.000 1.134 220 R CA 3.129 59.216 56.100 -0.022 0.000 0.952 220 R CB -0.159 30.133 30.300 -0.013 0.000 0.850 220 R HN -0.320 7.935 8.270 -0.026 0.000 0.433 221 E N -1.708 118.457 120.200 -0.058 0.000 2.072 221 E HA -0.100 4.253 4.350 0.004 0.000 0.190 221 E C 1.992 178.555 176.600 -0.061 0.000 0.982 221 E CA 2.180 58.546 56.400 -0.057 0.000 0.803 221 E CB 0.192 29.832 29.700 -0.099 0.000 0.755 221 E HN -0.322 7.992 8.360 -0.077 0.000 0.453 222 S N 0.402 115.982 115.700 -0.200 0.000 2.372 222 S HA -0.372 4.012 4.470 -0.142 0.000 0.227 222 S C 2.011 176.633 174.600 0.036 0.000 1.044 222 S CA 3.402 61.497 58.200 -0.176 0.000 1.050 222 S CB -0.217 62.747 63.200 -0.395 0.000 0.901 222 S HN 0.380 8.390 8.310 -0.317 0.110 0.447 223 Q N -2.508 117.304 119.800 0.019 0.000 2.322 223 Q HA -0.039 4.350 4.340 0.081 0.000 0.203 223 Q C 0.118 176.157 176.000 0.064 0.000 0.923 223 Q CA -0.233 55.602 55.803 0.053 0.000 0.949 223 Q CB -0.435 28.322 28.738 0.032 0.000 1.039 223 Q HN -0.490 7.646 8.270 -0.021 0.121 0.496 224 A N -3.168 119.708 122.820 0.093 0.000 2.508 224 A HA 0.250 4.614 4.320 0.074 0.000 0.250 224 A C -1.147 176.545 177.584 0.181 0.000 1.208 224 A CA 0.576 52.680 52.037 0.112 0.000 0.960 224 A CB 1.437 20.498 19.000 0.102 0.000 1.099 224 A HN 0.191 8.169 8.150 0.096 0.229 0.542 225 Y N -3.027 117.291 120.300 0.029 0.000 3.006 225 Y HA 0.096 4.661 4.550 0.025 0.000 0.236 225 Y C 0.148 176.104 175.900 0.094 0.000 1.088 225 Y CA 1.516 59.642 58.100 0.044 0.000 1.307 225 Y CB 2.702 41.181 38.460 0.032 0.000 1.445 225 Y HN -0.335 7.975 8.280 0.246 0.117 0.433 226 Y N 0.344 120.729 120.300 0.142 0.000 2.286 226 Y HA -0.221 4.375 4.550 0.076 0.000 0.293 226 Y C 1.198 177.113 175.900 0.025 0.000 1.124 226 Y CA 2.796 60.935 58.100 0.066 0.000 1.178 226 Y CB 0.753 39.232 38.460 0.031 0.000 1.010 226 Y HN 0.018 8.402 8.280 0.378 0.123 0.536 227 Q N -1.730 118.169 119.800 0.164 0.000 2.482 227 Q HA -0.129 4.246 4.340 0.059 0.000 0.209 227 Q C 0.071 176.078 176.000 0.012 0.000 0.961 227 Q CA 0.202 56.049 55.803 0.073 0.000 0.945 227 Q CB -0.119 28.667 28.738 0.080 0.000 1.012 227 Q HN -0.542 7.849 8.270 0.202 0.000 0.515 228 R N 0.000 120.494 120.500 -0.010 0.000 2.786 228 R HA 0.000 4.312 4.340 -0.046 0.000 0.208 228 R CA 0.000 56.065 56.100 -0.058 0.000 0.921 228 R CB 0.000 30.232 30.300 -0.114 0.000 0.687 228 R HN 0.000 8.085 8.270 0.021 0.197 0.535