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 2eyw_1_A DATA FIRST_RESID 121 DATA SEQUENCE GAMGSGVILR QEEAEYVRAL FDFNGNDEED LPFKKGDILR IRDKPEEQWW DATA SEQUENCE NAEDSEGKRG MIPVPYVEKY RPASASVS 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 121 G HA2 0.000 nan 3.960 nan 0.000 0.000 121 G HA3 0.000 3.960 3.960 -0.001 0.000 0.000 121 G C 0.000 174.900 174.900 -0.001 0.000 0.000 121 G CA 0.000 45.100 45.100 -0.001 0.000 0.000 122 A N 2.211 125.030 122.820 -0.001 0.000 2.915 122 A HA 0.233 4.552 4.320 -0.001 0.000 0.292 122 A C 0.269 177.852 177.584 -0.001 0.000 1.632 122 A CA -0.122 51.914 52.037 -0.001 0.000 1.337 122 A CB -0.339 18.660 19.000 -0.001 0.000 1.111 122 A HN 0.065 8.214 8.150 -0.001 0.000 0.569 123 M N -0.011 119.588 119.600 -0.001 0.000 2.426 123 M HA -0.263 4.216 4.480 -0.001 0.000 0.261 123 M C 0.581 176.880 176.300 -0.001 0.000 1.068 123 M CA -0.246 55.053 55.300 -0.001 0.000 1.066 123 M CB -0.267 32.333 32.600 -0.001 0.000 1.399 123 M HN -0.416 7.848 8.290 -0.001 0.026 0.449 124 G N -2.468 106.331 108.800 -0.001 0.000 2.338 124 G HA2 0.031 3.990 3.960 -0.001 0.000 0.298 124 G HA3 0.031 3.990 3.960 -0.001 0.000 0.298 124 G C -0.599 174.300 174.900 -0.001 0.000 1.140 124 G CA -0.582 44.517 45.100 -0.001 0.000 0.860 124 G HN -0.336 7.891 8.290 -0.001 0.063 0.470 125 S N 2.302 118.001 115.700 -0.001 0.000 2.523 125 S HA -0.027 4.443 4.470 -0.001 0.000 0.217 125 S C 0.844 175.443 174.600 -0.001 0.000 0.996 125 S CA -0.261 57.938 58.200 -0.001 0.000 0.921 125 S CB 1.017 64.216 63.200 -0.001 0.000 0.829 125 S HN 0.218 8.528 8.310 -0.001 0.000 0.495 126 G N 1.646 110.446 108.800 -0.001 0.000 2.754 126 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.215 126 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.215 126 G C -1.478 173.421 174.900 -0.001 0.000 1.121 126 G CA -0.465 44.635 45.100 -0.001 0.000 0.954 126 G HN -0.261 7.983 8.290 -0.001 0.046 0.511 127 V N 1.345 121.258 119.914 -0.001 0.000 2.459 127 V HA 0.234 4.353 4.120 -0.001 0.000 0.295 127 V C -0.369 175.725 176.094 -0.001 0.000 1.029 127 V CA -0.990 61.309 62.300 -0.001 0.000 0.874 127 V CB 1.525 33.347 31.823 -0.002 0.000 0.985 127 V HN -0.400 7.789 8.190 -0.001 0.000 0.438 128 I N 4.968 125.538 120.570 -0.001 0.000 2.441 128 I HA 0.052 4.221 4.170 -0.002 0.000 0.287 128 I C -0.086 176.030 176.117 -0.001 0.000 1.049 128 I CA -0.974 60.325 61.300 -0.001 0.000 1.381 128 I CB 0.138 38.138 38.000 -0.001 0.000 1.409 128 I HN 0.206 8.415 8.210 -0.001 0.000 0.523 129 L N 7.472 128.694 121.223 -0.001 0.000 2.261 129 L HA 0.128 4.467 4.340 -0.000 0.000 0.289 129 L C -0.610 176.260 176.870 -0.000 0.000 1.059 129 L CA -0.294 54.545 54.840 -0.001 0.000 0.816 129 L CB 0.200 42.259 42.059 -0.001 0.000 1.191 129 L HN 0.193 8.422 8.230 -0.002 0.000 0.431 130 R N 3.940 124.440 120.500 0.001 0.000 2.604 130 R HA 0.294 4.635 4.340 0.001 0.000 0.287 130 R C -0.853 175.450 176.300 0.004 0.000 0.970 130 R CA -0.620 55.481 56.100 0.003 0.000 0.946 130 R CB 1.437 31.740 30.300 0.005 0.000 1.127 130 R HN 0.291 8.562 8.270 0.001 0.000 0.473 131 Q N 0.284 120.087 119.800 0.005 0.000 2.155 131 Q HA 0.091 4.437 4.340 0.009 0.000 0.273 131 Q C -1.296 174.711 176.000 0.012 0.000 0.857 131 Q CA -0.435 55.373 55.803 0.008 0.000 1.116 131 Q CB 1.000 29.741 28.738 0.004 0.000 1.209 131 Q HN 0.313 8.585 8.270 0.003 0.000 0.460 132 E N 0.358 120.568 120.200 0.017 0.000 2.216 132 E HA 0.083 4.445 4.350 0.021 0.000 0.279 132 E C -0.524 176.101 176.600 0.042 0.000 0.997 132 E CA -0.034 56.384 56.400 0.029 0.000 0.817 132 E CB 0.692 30.417 29.700 0.041 0.000 1.096 132 E HN -0.234 8.072 8.360 0.015 0.063 0.393 133 E N 3.608 123.840 120.200 0.054 0.000 2.357 133 E HA 0.002 4.380 4.350 0.047 0.000 0.190 133 E C -1.562 175.096 176.600 0.095 0.000 1.022 133 E CA 0.320 56.759 56.400 0.064 0.000 1.068 133 E CB 0.585 30.335 29.700 0.083 0.000 1.465 133 E HN 0.609 8.996 8.360 0.044 0.000 0.503 134 A N -0.470 122.396 122.820 0.076 0.000 2.573 134 A HA 0.024 4.771 4.320 0.711 0.000 0.299 134 A C -2.079 175.283 177.584 -0.370 0.000 1.060 134 A CA -0.230 51.938 52.037 0.217 0.000 0.736 134 A CB 1.249 20.362 19.000 0.189 0.000 1.280 134 A HN -0.447 7.704 8.150 0.000 0.000 0.401 135 E N 1.016 121.026 120.200 -0.316 0.000 2.115 135 E HA 0.187 4.187 4.350 -0.583 0.000 0.282 135 E C -1.462 174.776 176.600 -0.605 0.000 0.987 135 E CA -0.634 55.385 56.400 -0.636 0.000 0.797 135 E CB 0.891 30.210 29.700 -0.635 0.000 1.086 135 E HN 0.182 8.491 8.360 -0.085 0.000 0.397 136 Y N 4.023 124.334 120.300 0.019 0.000 2.385 136 Y HA 0.229 4.824 4.550 0.102 0.017 0.341 136 Y C -1.499 174.441 175.900 0.066 0.000 0.965 136 Y CA -1.088 57.058 58.100 0.077 0.000 1.180 136 Y CB 0.204 38.737 38.460 0.122 0.000 1.139 136 Y HN 0.310 8.330 8.280 -0.433 0.000 0.502 137 V N 0.857 120.883 119.914 0.185 0.000 3.253 137 V HA 0.134 4.526 4.120 0.298 -0.093 0.300 137 V C -2.312 173.934 176.094 0.254 0.000 1.398 137 V CA -1.643 60.782 62.300 0.208 0.000 1.067 137 V CB 4.408 36.280 31.823 0.082 0.000 1.102 137 V HN 0.154 8.426 8.190 0.172 0.021 0.455 138 R N 0.385 121.074 120.500 0.315 0.000 2.664 138 R HA 0.464 5.073 4.340 0.226 -0.133 0.286 138 R C -1.758 174.779 176.300 0.394 0.000 0.967 138 R CA -2.715 53.569 56.100 0.307 0.000 0.933 138 R CB 3.967 34.502 30.300 0.392 0.000 1.146 138 R HN -0.515 7.950 8.270 0.324 0.000 0.468 139 A N 2.630 125.688 122.820 0.396 0.000 2.520 139 A HA -0.090 4.827 4.320 0.995 0.000 0.245 139 A C -1.124 176.696 177.584 0.394 0.000 1.072 139 A CA 0.915 53.283 52.037 0.551 0.000 0.761 139 A CB 0.272 19.280 19.000 0.014 0.000 1.004 139 A HN 0.394 8.635 8.150 0.152 0.000 0.499 140 L N 1.376 122.901 121.223 0.502 0.000 2.932 140 L HA 0.250 4.769 4.340 0.299 0.000 0.168 140 L C 0.055 177.218 176.870 0.489 0.000 1.125 140 L CA 1.365 56.462 54.840 0.427 0.000 0.868 140 L CB 1.598 43.919 42.059 0.437 0.000 1.496 140 L HN 0.026 8.646 8.230 0.651 0.000 0.519 141 F N -0.873 119.352 119.950 0.459 0.000 2.284 141 F HA -0.021 4.665 4.527 0.265 0.000 0.297 141 F C -0.994 175.007 175.800 0.335 0.000 1.215 141 F CA 0.490 58.760 58.000 0.449 0.000 1.120 141 F CB 1.067 40.417 39.000 0.585 0.000 1.426 141 F HN -0.521 8.339 8.300 0.933 0.000 0.514 142 D N -2.050 118.412 120.400 0.103 0.000 2.575 142 D HA 0.101 4.519 4.640 -0.563 -0.116 0.250 142 D C -1.932 174.035 176.300 -0.556 0.000 1.279 142 D CA -0.877 52.908 54.000 -0.358 0.000 0.925 142 D CB 1.589 42.291 40.800 -0.163 0.000 1.261 142 D HN -0.122 8.380 8.370 0.219 0.000 0.567 143 F N 4.686 123.859 119.950 -1.295 0.000 2.546 143 F HA 0.215 4.505 4.527 -0.395 0.000 0.320 143 F C -2.436 173.089 175.800 -0.458 0.000 1.076 143 F CA -0.735 56.826 58.000 -0.731 0.000 0.928 143 F CB 4.377 43.011 39.000 -0.609 0.000 1.189 143 F HN 0.715 7.726 8.300 -1.981 0.100 0.465 144 N N 1.267 119.974 118.700 0.012 0.000 2.443 144 N HA 0.061 4.806 4.740 0.008 0.000 0.295 144 N C -1.379 174.250 175.510 0.199 0.000 1.076 144 N CA -1.717 51.363 53.050 0.050 0.000 0.919 144 N CB 1.552 40.004 38.487 -0.058 0.000 1.176 144 N HN -0.094 8.105 8.380 -0.302 0.000 0.487 145 G N -2.138 106.720 108.800 0.095 0.000 2.630 145 G HA2 0.194 4.209 3.960 0.091 0.000 0.296 145 G HA3 0.194 4.178 3.960 0.041 0.000 0.296 145 G C -1.602 173.323 174.900 0.042 0.000 1.285 145 G CA -0.962 44.179 45.100 0.068 0.000 0.958 145 G HN 0.016 8.341 8.290 0.059 0.000 0.479 146 N N -4.088 114.630 118.700 0.030 0.000 2.291 146 N HA 0.063 4.817 4.740 0.023 0.000 0.244 146 N C -1.498 174.022 175.510 0.017 0.000 1.216 146 N CA -0.361 52.703 53.050 0.023 0.000 0.879 146 N CB 1.068 39.568 38.487 0.022 0.000 1.167 146 N HN 0.159 8.554 8.380 0.025 0.000 0.515 147 D N 0.328 120.737 120.400 0.015 0.000 2.198 147 D HA 0.056 4.703 4.640 0.011 0.000 0.245 147 D C -0.148 176.164 176.300 0.019 0.000 1.079 147 D CA -0.534 53.474 54.000 0.013 0.000 0.854 147 D CB 1.256 42.059 40.800 0.005 0.000 1.148 147 D HN -0.255 8.060 8.370 0.016 0.064 0.456 148 E N 2.425 122.636 120.200 0.019 0.000 2.216 148 E HA -0.287 4.078 4.350 0.025 0.000 0.192 148 E C 0.087 176.704 176.600 0.027 0.000 0.988 148 E CA 2.059 58.472 56.400 0.023 0.000 0.834 148 E CB 0.427 30.138 29.700 0.019 0.000 0.772 148 E HN 0.458 8.827 8.360 0.016 0.000 0.479 149 E N -2.232 117.983 120.200 0.025 0.000 2.403 149 E HA 0.041 4.410 4.350 0.033 0.000 0.187 149 E C -1.022 175.601 176.600 0.039 0.000 1.073 149 E CA -0.604 55.815 56.400 0.030 0.000 0.888 149 E CB -0.487 29.228 29.700 0.025 0.000 1.035 149 E HN 0.139 8.490 8.360 0.020 0.021 0.471 150 D N -3.608 116.814 120.400 0.037 0.000 2.664 150 D HA 0.204 5.023 4.640 0.054 -0.148 0.292 150 D C -1.417 174.912 176.300 0.048 0.000 1.214 150 D CA -1.327 52.696 54.000 0.039 0.000 0.932 150 D CB 3.067 43.875 40.800 0.012 0.000 1.420 150 D HN -0.744 7.533 8.370 0.034 0.113 0.471 151 L N 0.001 121.255 121.223 0.051 0.000 2.493 151 L HA 0.351 4.734 4.340 0.072 0.000 0.265 151 L C -2.744 174.176 176.870 0.085 0.000 0.954 151 L CA -3.491 51.398 54.840 0.080 0.000 0.844 151 L CB 2.988 45.123 42.059 0.126 0.000 1.302 151 L HN 0.156 8.404 8.230 0.031 0.000 0.405 152 P HA 0.152 4.642 4.420 0.118 0.000 0.271 152 P C -1.611 175.798 177.300 0.180 0.000 1.216 152 P CA -0.688 62.474 63.100 0.103 0.000 0.771 152 P CB 0.496 32.224 31.700 0.047 0.000 0.864 153 F N -0.251 119.733 119.950 0.057 0.000 2.384 153 F HA 0.187 5.019 4.527 0.508 0.000 0.338 153 F C -1.520 174.483 175.800 0.338 0.000 1.103 153 F CA -2.142 55.995 58.000 0.230 0.000 1.157 153 F CB 1.071 39.960 39.000 -0.184 0.000 1.167 153 F HN -0.420 8.108 8.300 0.380 0.000 0.529 154 K N 0.980 121.643 120.400 0.439 0.000 2.185 154 K HA 0.125 4.417 4.320 -0.046 0.000 0.240 154 K C -0.997 175.758 176.600 0.259 0.000 0.983 154 K CA -2.172 54.211 56.287 0.159 0.000 0.873 154 K CB 3.264 35.830 32.500 0.110 0.000 1.118 154 K HN 0.251 8.995 8.250 0.824 0.000 0.441 155 K N 1.475 121.946 120.400 0.118 0.000 2.206 155 K HA -0.008 4.591 4.320 0.255 -0.126 0.268 155 K C 0.453 177.094 176.600 0.068 0.000 1.111 155 K CA -0.128 56.234 56.287 0.125 0.000 0.955 155 K CB -1.069 31.428 32.500 -0.005 0.000 1.406 155 K HN 0.139 8.405 8.250 0.026 0.000 0.427 156 G N 5.122 113.974 108.800 0.087 0.000 2.468 156 G HA2 -0.448 3.513 3.960 0.002 0.000 0.311 156 G HA3 -0.448 3.532 3.960 0.033 0.000 0.311 156 G C -0.536 174.367 174.900 0.004 0.000 0.942 156 G CA 1.098 46.215 45.100 0.028 0.000 0.893 156 G HN 0.101 8.479 8.290 0.146 0.000 0.513 157 D N -1.864 118.539 120.400 0.006 0.000 2.433 157 D HA -0.091 4.542 4.640 -0.012 0.000 0.255 157 D C -0.585 175.707 176.300 -0.013 0.000 1.226 157 D CA -0.677 53.319 54.000 -0.007 0.000 1.015 157 D CB 1.621 42.416 40.800 -0.008 0.000 1.091 157 D HN -0.335 8.007 8.370 0.025 0.043 0.527 158 I N 1.928 122.490 120.570 -0.013 0.000 2.287 158 I HA 0.185 4.344 4.170 -0.018 0.000 0.290 158 I C -0.751 175.360 176.117 -0.009 0.000 1.069 158 I CA -0.067 61.225 61.300 -0.014 0.000 1.237 158 I CB -1.390 36.602 38.000 -0.013 0.000 1.418 158 I HN 0.091 8.293 8.210 -0.014 0.000 0.481 159 L N 3.417 124.634 121.223 -0.010 0.000 2.568 159 L HA 0.550 4.891 4.340 0.001 0.000 0.257 159 L C -1.380 175.488 176.870 -0.002 0.000 1.024 159 L CA -1.118 53.722 54.840 0.000 0.000 0.854 159 L CB 2.492 44.559 42.059 0.015 0.000 1.460 159 L HN -0.290 7.929 8.230 -0.018 0.000 0.409 160 R N 1.987 122.492 120.500 0.008 0.000 2.870 160 R HA 0.169 4.508 4.340 -0.002 0.000 0.254 160 R C -2.193 174.120 176.300 0.021 0.000 1.392 160 R CA -0.466 55.639 56.100 0.008 0.000 1.322 160 R CB -0.993 29.314 30.300 0.012 0.000 1.205 160 R HN 0.442 8.720 8.270 0.013 0.000 0.597 161 I N 1.353 121.929 120.570 0.010 0.000 2.571 161 I HA 0.083 4.287 4.170 0.056 0.000 0.286 161 I C -1.512 174.592 176.117 -0.021 0.000 1.134 161 I CA -1.666 59.654 61.300 0.033 0.000 1.052 161 I CB 3.745 41.799 38.000 0.090 0.000 1.237 161 I HN -0.485 7.716 8.210 -0.014 0.000 0.435 162 R N 8.656 129.161 120.500 0.008 0.000 3.572 162 R HA -0.102 4.199 4.340 -0.065 0.000 0.186 162 R C -1.155 175.097 176.300 -0.080 0.000 1.727 162 R CA -0.047 56.037 56.100 -0.027 0.000 1.267 162 R CB -1.565 28.748 30.300 0.021 0.000 1.318 162 R HN 0.580 8.877 8.270 0.045 0.000 0.718 163 D N 1.927 122.133 120.400 -0.323 0.000 2.348 163 D HA -0.027 4.120 4.640 -0.821 0.000 0.253 163 D C -0.404 175.473 176.300 -0.705 0.000 1.161 163 D CA -0.391 53.037 54.000 -0.954 0.000 0.876 163 D CB 0.117 39.883 40.800 -1.724 0.000 1.160 163 D HN 0.104 8.248 8.370 -0.299 0.047 0.459 164 K N 3.962 124.096 120.400 -0.444 0.000 2.316 164 K HA 0.171 4.421 4.320 -0.117 0.000 0.289 164 K C -0.157 176.397 176.600 -0.077 0.000 1.070 164 K CA -3.122 53.119 56.287 -0.077 0.000 0.928 164 K CB -0.140 32.486 32.500 0.210 0.000 1.039 164 K HN -0.218 7.861 8.250 -0.285 0.000 0.480 165 P HA -0.131 4.236 4.420 -0.087 0.000 0.214 165 P C -0.432 176.562 177.300 -0.510 0.000 1.162 165 P CA 2.476 65.431 63.100 -0.241 0.000 0.874 165 P CB 0.158 31.693 31.700 -0.275 0.000 0.784 166 E N -2.148 117.585 120.200 -0.778 0.000 2.511 166 E HA -0.172 3.230 4.350 -1.581 0.000 0.196 166 E C -1.053 175.513 176.600 -0.056 0.000 1.066 166 E CA 0.567 56.479 56.400 -0.813 0.000 0.871 166 E CB 0.041 29.421 29.700 -0.535 0.000 0.863 166 E HN 0.301 8.324 8.360 -0.562 0.000 0.520 167 E N -3.508 116.739 120.200 0.079 0.000 2.331 167 E HA 0.207 4.707 4.350 0.356 0.064 0.275 167 E C -1.748 175.024 176.600 0.288 0.000 0.895 167 E CA -1.354 55.220 56.400 0.289 0.000 0.753 167 E CB 2.349 32.299 29.700 0.417 0.000 1.216 167 E HN -0.777 7.382 8.360 0.002 0.202 0.434 168 Q N 1.521 121.344 119.800 0.038 0.000 2.291 168 Q HA 0.065 4.472 4.340 0.112 0.000 0.211 168 Q C -1.625 174.070 176.000 -0.508 0.000 0.925 168 Q CA 0.629 56.301 55.803 -0.219 0.000 0.949 168 Q CB 0.679 29.119 28.738 -0.496 0.000 1.015 168 Q HN 0.448 8.589 8.270 -0.051 0.099 0.477 169 W N -0.488 120.912 121.300 0.165 0.000 2.318 169 W HA 0.200 4.995 4.660 -0.039 -0.158 0.315 169 W C -0.743 176.077 176.519 0.501 0.000 1.033 169 W CA -1.881 55.553 57.345 0.148 0.000 1.275 169 W CB 1.193 30.712 29.460 0.099 0.000 1.250 169 W HN -0.582 7.711 8.180 0.406 0.130 0.421 170 W N 3.570 125.008 121.300 0.231 0.000 2.736 170 W HA 0.440 5.316 4.660 0.143 -0.131 0.355 170 W C -1.537 175.073 176.519 0.152 0.000 1.102 170 W CA -3.425 54.014 57.345 0.157 0.000 1.164 170 W CB 2.395 31.924 29.460 0.115 0.000 1.422 170 W HN -0.216 8.128 8.180 0.274 0.000 0.572 171 N N -0.195 118.712 118.700 0.344 0.000 2.812 171 N HA 0.287 5.319 4.740 0.216 -0.162 0.262 171 N C -1.759 173.843 175.510 0.154 0.000 1.241 171 N CA 0.605 53.785 53.050 0.216 0.000 0.854 171 N CB 2.230 40.815 38.487 0.164 0.000 1.506 171 N HN -0.190 8.380 8.380 0.317 0.000 0.576 172 A N 3.650 126.556 122.820 0.144 0.000 2.402 172 A HA 0.105 4.472 4.320 0.079 0.000 0.295 172 A C -2.619 175.023 177.584 0.096 0.000 1.001 172 A CA 0.102 52.200 52.037 0.100 0.000 0.592 172 A CB 2.798 21.846 19.000 0.082 0.000 1.404 172 A HN -0.318 7.930 8.150 0.164 0.000 0.493 173 E N 1.305 121.546 120.200 0.069 0.000 2.052 173 E HA 0.199 4.726 4.350 0.066 -0.138 0.283 173 E C -0.851 175.786 176.600 0.062 0.000 1.071 173 E CA -1.137 55.299 56.400 0.060 0.000 0.851 173 E CB 0.835 30.560 29.700 0.042 0.000 1.066 173 E HN 0.354 8.748 8.360 0.057 0.000 0.396 174 D N 6.935 127.382 120.400 0.078 0.000 2.384 174 D HA -0.108 4.579 4.640 0.079 0.000 0.244 174 D C 1.409 177.736 176.300 0.046 0.000 1.251 174 D CA -0.237 53.809 54.000 0.077 0.000 0.961 174 D CB 2.197 43.059 40.800 0.104 0.000 1.116 174 D HN 0.352 8.774 8.370 0.086 0.000 0.484 175 S N 0.443 116.165 115.700 0.035 0.000 2.493 175 S HA -0.282 4.197 4.470 0.015 0.000 0.243 175 S C 0.480 175.087 174.600 0.013 0.000 0.991 175 S CA 2.500 60.710 58.200 0.017 0.000 0.957 175 S CB -0.256 62.947 63.200 0.006 0.000 0.756 175 S HN 0.451 8.786 8.310 0.043 0.000 0.521 176 E N -1.016 119.196 120.200 0.020 0.000 2.465 176 E HA 0.050 4.403 4.350 0.006 0.000 0.191 176 E C 0.588 177.200 176.600 0.020 0.000 1.053 176 E CA -0.761 55.648 56.400 0.015 0.000 0.869 176 E CB -0.287 29.422 29.700 0.016 0.000 0.977 176 E HN -0.363 8.237 8.360 0.031 -0.221 0.483 177 G N -0.469 108.345 108.800 0.024 0.000 2.220 177 G HA2 -0.384 3.724 3.960 0.024 0.000 0.269 177 G HA3 -0.384 3.587 3.960 0.019 0.000 0.269 177 G C -0.726 174.192 174.900 0.031 0.000 0.977 177 G CA 0.826 45.940 45.100 0.024 0.000 0.634 177 G HN 0.274 8.385 8.290 0.026 0.194 0.539 178 K N 0.463 120.886 120.400 0.037 0.000 2.218 178 K HA 0.023 4.365 4.320 0.037 0.000 0.276 178 K C -1.276 175.360 176.600 0.059 0.000 1.022 178 K CA -0.102 56.211 56.287 0.044 0.000 0.946 178 K CB 0.764 33.290 32.500 0.044 0.000 1.000 178 K HN -0.085 8.071 8.250 0.037 0.116 0.468 179 R N 1.187 121.722 120.500 0.058 0.000 2.534 179 R HA 0.871 5.493 4.340 0.087 -0.230 0.301 179 R C -0.762 175.584 176.300 0.078 0.000 0.961 179 R CA -1.550 54.593 56.100 0.072 0.000 0.871 179 R CB 2.802 33.137 30.300 0.059 0.000 1.170 179 R HN 0.171 8.471 8.270 0.049 0.000 0.446 180 G N 2.827 111.689 108.800 0.103 0.000 2.349 180 G HA2 0.214 4.229 3.960 0.093 0.000 0.294 180 G HA3 0.214 4.377 3.960 0.089 -0.150 0.294 180 G C -2.540 172.448 174.900 0.147 0.000 1.380 180 G CA 0.144 45.307 45.100 0.105 0.000 0.811 180 G HN -0.288 8.076 8.290 0.124 0.000 0.519 181 M N -2.528 117.162 119.600 0.150 0.000 2.530 181 M HA 0.934 5.667 4.480 0.233 -0.113 0.307 181 M C -1.930 174.463 176.300 0.156 0.000 1.161 181 M CA -0.804 54.622 55.300 0.210 0.000 0.903 181 M CB 4.095 36.863 32.600 0.279 0.000 1.711 181 M HN 0.129 8.494 8.290 0.126 0.000 0.451 182 I N -8.403 112.184 120.570 0.029 0.000 2.908 182 I HA 0.587 4.709 4.170 -0.080 0.000 0.300 182 I C -2.367 173.347 176.117 -0.672 0.000 1.385 182 I CA -2.458 58.712 61.300 -0.217 0.000 1.004 182 I CB 3.112 40.971 38.000 -0.235 0.000 1.309 182 I HN -0.326 7.894 8.210 0.016 0.000 0.449 183 P HA 0.047 3.521 4.420 -1.778 -0.121 0.259 183 P C -0.671 176.122 177.300 -0.845 0.000 1.307 183 P CA 0.047 62.419 63.100 -1.213 0.000 0.768 183 P CB -0.547 30.568 31.700 -0.974 0.000 1.199 184 V N -4.867 114.529 119.914 -0.863 0.000 5.411 184 V HA -0.355 3.199 4.120 -0.944 0.000 0.192 184 V C -1.507 174.177 176.094 -0.684 0.000 0.723 184 V CA 0.284 62.019 62.300 -0.941 0.000 0.577 184 V CB -2.038 28.999 31.823 -1.310 0.000 0.223 184 V HN -0.148 7.378 8.190 -0.850 0.154 0.455 185 P HA -0.040 4.240 4.420 -0.398 -0.100 0.259 185 P C -1.338 175.673 177.300 -0.482 0.000 1.307 185 P CA 1.048 63.903 63.100 -0.409 0.000 0.768 185 P CB -0.040 31.453 31.700 -0.345 0.000 1.199 186 Y N -3.751 116.129 120.300 -0.700 0.000 2.706 186 Y HA 0.142 4.463 4.550 -0.381 0.000 0.255 186 Y C -1.263 174.362 175.900 -0.458 0.000 1.163 186 Y CA -1.328 56.419 58.100 -0.588 0.000 1.174 186 Y CB 0.050 38.165 38.460 -0.575 0.000 1.200 186 Y HN -0.422 7.310 8.280 -0.653 0.157 0.544 187 V N -4.685 115.075 119.914 -0.258 0.000 3.184 187 V HA 0.462 4.672 4.120 0.151 0.000 0.308 187 V C -1.129 174.967 176.094 0.003 0.000 1.243 187 V CA -3.989 58.307 62.300 -0.006 0.000 1.058 187 V CB 2.298 34.177 31.823 0.093 0.000 1.183 187 V HN -0.943 6.983 8.190 -0.327 0.068 0.471 188 E N 2.106 122.371 120.200 0.108 0.000 2.146 188 E HA 0.241 4.609 4.350 0.028 0.000 0.282 188 E C -0.159 176.500 176.600 0.100 0.000 0.989 188 E CA -2.008 54.443 56.400 0.084 0.000 0.799 188 E CB 0.644 30.415 29.700 0.119 0.000 1.088 188 E HN 0.125 8.599 8.360 0.189 0.000 0.397 189 K N 4.695 125.128 120.400 0.056 0.000 2.591 189 K HA -0.321 4.058 4.320 0.098 0.000 0.280 189 K C -1.332 175.361 176.600 0.156 0.000 0.964 189 K CA 1.056 57.397 56.287 0.090 0.000 1.014 189 K CB 0.164 32.694 32.500 0.049 0.000 0.877 189 K HN 0.553 8.813 8.250 0.016 0.000 0.502 190 Y N 5.519 125.865 120.300 0.076 0.000 2.361 190 Y HA 0.017 4.606 4.550 0.065 0.000 0.337 190 Y C -1.862 174.082 175.900 0.074 0.000 0.965 190 Y CA -0.919 57.229 58.100 0.080 0.000 1.091 190 Y CB 2.666 41.187 38.460 0.101 0.000 1.182 190 Y HN -0.415 8.036 8.280 0.286 0.000 0.450 191 R N 7.274 127.771 120.500 -0.005 0.000 2.445 191 R HA 0.425 4.869 4.340 0.173 0.000 0.308 191 R C -2.192 174.162 176.300 0.091 0.000 0.961 191 R CA -4.024 52.121 56.100 0.074 0.000 0.862 191 R CB -0.052 30.239 30.300 -0.016 0.000 1.144 191 R HN 0.038 8.085 8.270 -0.372 0.000 0.447 192 P HA 0.105 4.728 4.420 0.339 0.000 0.264 192 P C -1.053 176.295 177.300 0.080 0.000 1.537 192 P CA -0.275 62.938 63.100 0.189 0.000 1.189 192 P CB -1.244 30.522 31.700 0.109 0.000 1.687 193 A N 6.326 129.174 122.820 0.047 0.000 1.883 193 A HA -0.369 3.944 4.320 -0.012 0.000 0.222 193 A C 0.499 178.096 177.584 0.021 0.000 1.339 193 A CA 2.070 54.113 52.037 0.010 0.000 0.692 193 A CB -0.340 18.660 19.000 -0.001 0.000 0.845 193 A HN -0.143 8.035 8.150 0.046 0.000 0.467 194 S N 0.168 115.888 115.700 0.034 0.000 2.587 194 S HA 0.008 4.488 4.470 0.017 0.000 0.260 194 S C -1.118 173.494 174.600 0.020 0.000 1.353 194 S CA -0.361 57.854 58.200 0.025 0.000 0.995 194 S CB 1.224 64.441 63.200 0.028 0.000 0.912 194 S HN -0.047 8.292 8.310 0.049 0.000 0.568 195 A N 0.774 123.601 122.820 0.012 0.000 2.486 195 A HA 0.121 4.444 4.320 0.006 0.000 0.289 195 A C -1.103 176.484 177.584 0.004 0.000 1.176 195 A CA -0.542 51.499 52.037 0.006 0.000 0.757 195 A CB 1.797 20.799 19.000 0.003 0.000 1.337 195 A HN 0.018 8.175 8.150 0.011 0.000 0.423 196 S N -0.405 115.295 115.700 -0.000 0.000 2.568 196 S HA 0.454 4.925 4.470 0.001 0.000 0.302 196 S C -0.939 173.660 174.600 -0.001 0.000 1.082 196 S CA -0.750 57.449 58.200 -0.001 0.000 1.009 196 S CB 0.809 64.007 63.200 -0.004 0.000 1.069 196 S HN -0.026 8.282 8.310 -0.002 0.000 0.500 197 V N -0.198 119.716 119.914 -0.001 0.000 2.850 197 V HA 0.312 4.431 4.120 -0.001 0.000 0.315 197 V C 0.046 176.139 176.094 -0.001 0.000 1.064 197 V CA -0.732 61.567 62.300 -0.001 0.000 0.979 197 V CB 1.189 33.012 31.823 0.000 0.000 1.039 197 V HN 0.107 8.297 8.190 -0.000 0.000 0.452 198 S N 0.000 115.699 115.700 -0.001 0.000 2.498 198 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 198 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 198 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 198 S HN 0.000 8.309 8.310 -0.001 0.000 0.517