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 2l51_1_B DATA FIRST_RESID 105 DATA SEQUENCE SDCYTELEKA VIVLVENFYK YVSKYSLVKN KISKSSFREM LQKELNHMLS DATA SEQUENCE DTGNRKAADK LIQNLDANHD GRISFDEYWT LIGGITGPIA KLIHEQEQQS DATA SEQUENCE SS 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 105 S HA 0.000 4.384 4.470 -0.144 0.000 0.327 105 S C 0.000 174.555 174.600 -0.074 0.000 1.055 105 S CA 0.000 58.138 58.200 -0.104 0.000 1.107 105 S CB 0.000 63.165 63.200 -0.059 0.000 0.593 106 D N 0.357 120.745 120.400 -0.021 0.000 2.265 106 D HA -0.192 4.451 4.640 0.005 0.000 0.165 106 D C 0.088 176.405 176.300 0.027 0.000 1.190 106 D CA 1.889 55.889 54.000 -0.000 0.000 1.121 106 D CB -1.154 39.638 40.800 -0.014 0.000 1.158 106 D HN 0.492 8.852 8.370 -0.017 0.000 0.481 107 C N -2.790 116.545 119.300 0.057 0.000 3.685 107 C HA 0.128 4.633 4.460 0.076 0.000 0.513 107 C C 0.114 175.225 174.990 0.203 0.000 1.448 107 C CA -0.534 58.549 59.018 0.109 0.000 2.275 107 C CB 2.346 30.150 27.740 0.106 0.000 3.373 107 C HN -0.287 7.863 8.230 0.031 0.099 0.627 108 Y N 3.646 123.941 120.300 -0.009 0.000 2.610 108 Y HA -0.026 4.679 4.550 -0.011 -0.162 0.332 108 Y C 1.475 177.373 175.900 -0.003 0.000 1.201 108 Y CA 0.065 58.160 58.100 -0.009 0.000 1.465 108 Y CB 0.169 38.622 38.460 -0.013 0.000 1.283 108 Y HN -0.406 8.037 8.280 0.271 0.000 0.563 109 T N 1.401 115.980 114.554 0.042 0.000 2.766 109 T HA 0.059 4.431 4.350 0.035 0.000 0.295 109 T C 1.175 175.898 174.700 0.038 0.000 1.024 109 T CA -0.732 61.379 62.100 0.018 0.000 1.018 109 T CB 1.723 70.574 68.868 -0.029 0.000 1.002 109 T HN 0.603 9.207 8.240 -0.083 -0.413 0.532 110 E N 3.051 123.272 120.200 0.035 0.000 2.347 110 E HA -0.282 4.102 4.350 0.056 0.000 0.196 110 E C 1.332 177.957 176.600 0.041 0.000 1.008 110 E CA 2.768 59.194 56.400 0.043 0.000 0.852 110 E CB -0.363 29.360 29.700 0.039 0.000 0.783 110 E HN 0.568 8.945 8.360 0.028 0.000 0.505 111 L N 1.104 122.341 121.223 0.023 0.000 2.044 111 L HA -0.179 4.193 4.340 0.052 0.000 0.205 111 L C 1.359 178.236 176.870 0.012 0.000 1.075 111 L CA 2.833 57.689 54.840 0.027 0.000 0.747 111 L CB -0.638 41.429 42.059 0.013 0.000 0.903 111 L HN -0.756 7.439 8.230 0.010 0.042 0.435 112 E N 0.090 120.261 120.200 -0.048 0.000 2.035 112 E HA -0.521 3.753 4.350 -0.127 0.000 0.204 112 E C 2.327 178.941 176.600 0.023 0.000 1.025 112 E CA 3.696 60.035 56.400 -0.102 0.000 0.835 112 E CB -0.387 29.116 29.700 -0.328 0.000 0.764 112 E HN -0.028 8.295 8.360 -0.063 0.000 0.457 113 K N -2.104 118.346 120.400 0.083 0.000 2.127 113 K HA -0.336 4.060 4.320 0.127 0.000 0.208 113 K C 2.399 179.053 176.600 0.090 0.000 1.047 113 K CA 2.663 59.013 56.287 0.104 0.000 0.927 113 K CB -0.666 31.893 32.500 0.098 0.000 0.716 113 K HN 0.135 8.435 8.250 0.083 0.000 0.450 114 A N -0.443 122.430 122.820 0.088 0.000 1.898 114 A HA -0.179 4.208 4.320 0.112 0.000 0.216 114 A C 2.362 180.046 177.584 0.168 0.000 1.181 114 A CA 3.087 55.194 52.037 0.117 0.000 0.620 114 A CB -0.797 18.269 19.000 0.111 0.000 0.819 114 A HN 0.142 8.149 8.150 0.074 0.187 0.442 115 V N -0.475 119.528 119.914 0.149 0.000 2.343 115 V HA -0.495 3.811 4.120 0.309 0.000 0.247 115 V C 2.297 178.431 176.094 0.066 0.000 1.051 115 V CA 4.279 66.657 62.300 0.129 0.000 1.036 115 V CB -0.618 31.192 31.823 -0.021 0.000 0.654 115 V HN 0.149 8.399 8.190 0.101 0.000 0.451 116 I N -0.604 119.999 120.570 0.054 0.000 2.226 116 I HA -0.534 3.647 4.170 0.019 0.000 0.245 116 I C 2.004 178.175 176.117 0.089 0.000 1.100 116 I CA 4.449 65.782 61.300 0.055 0.000 1.374 116 I CB -0.322 37.723 38.000 0.075 0.000 1.057 116 I HN 0.126 8.368 8.210 0.053 0.000 0.413 117 V N 0.395 120.376 119.914 0.111 0.000 2.490 117 V HA -0.430 3.749 4.120 0.099 0.000 0.250 117 V C 2.215 178.399 176.094 0.150 0.000 1.061 117 V CA 4.250 66.620 62.300 0.117 0.000 1.064 117 V CB -0.996 30.893 31.823 0.109 0.000 0.670 117 V HN 0.379 8.448 8.190 0.110 0.186 0.461 118 L N -3.073 118.277 121.223 0.211 0.000 2.275 118 L HA -0.210 4.278 4.340 0.246 0.000 0.215 118 L C 2.257 179.261 176.870 0.224 0.000 1.119 118 L CA 2.022 57.036 54.840 0.290 0.000 0.790 118 L CB -1.506 40.914 42.059 0.602 0.000 0.919 118 L HN -0.361 7.996 8.230 0.223 0.007 0.443 119 V N -0.472 119.540 119.914 0.163 0.000 2.725 119 V HA -0.393 3.868 4.120 0.233 0.000 0.247 119 V C 1.339 177.606 176.094 0.289 0.000 1.058 119 V CA 3.736 66.154 62.300 0.197 0.000 1.080 119 V CB 0.112 31.979 31.823 0.073 0.000 0.713 119 V HN -0.028 8.062 8.190 0.136 0.182 0.465 120 E N 1.069 121.372 120.200 0.172 0.000 2.033 120 E HA -0.469 3.962 4.350 0.135 0.000 0.199 120 E C 2.010 178.719 176.600 0.182 0.000 1.011 120 E CA 3.635 60.125 56.400 0.151 0.000 0.815 120 E CB -0.492 29.268 29.700 0.100 0.000 0.755 120 E HN 0.447 8.782 8.360 0.131 0.103 0.451 121 N N -1.948 116.833 118.700 0.134 0.000 2.244 121 N HA -0.238 4.550 4.740 0.080 0.000 0.183 121 N C 2.080 177.586 175.510 -0.007 0.000 1.016 121 N CA 3.103 56.195 53.050 0.070 0.000 0.866 121 N CB -0.035 38.481 38.487 0.048 0.000 0.980 121 N HN -0.737 7.719 8.380 0.126 0.000 0.430 122 F N 2.889 122.708 119.950 -0.220 0.000 2.026 122 F HA -0.453 3.540 4.527 -0.890 0.000 0.296 122 F C 1.090 176.829 175.800 -0.101 0.000 1.133 122 F CA 4.293 62.053 58.000 -0.400 0.000 1.188 122 F CB -0.039 38.794 39.000 -0.279 0.000 0.968 122 F HN -0.820 7.478 8.300 0.164 0.100 0.476 123 Y N -2.269 118.161 120.300 0.218 0.000 2.200 123 Y HA -0.534 4.074 4.550 0.097 0.000 0.290 123 Y C 2.132 178.062 175.900 0.050 0.000 1.137 123 Y CA 4.152 62.339 58.100 0.145 0.000 1.163 123 Y CB -0.247 38.339 38.460 0.209 0.000 0.988 123 Y HN -0.147 8.567 8.280 0.724 0.000 0.518 124 K N -0.401 120.144 120.400 0.242 0.000 2.052 124 K HA -0.552 3.909 4.320 0.235 0.000 0.215 124 K C 1.566 178.307 176.600 0.235 0.000 1.053 124 K CA 3.956 60.378 56.287 0.225 0.000 0.934 124 K CB -0.117 32.502 32.500 0.200 0.000 0.717 124 K HN 0.263 8.675 8.250 0.271 0.000 0.450 125 Y N -1.459 118.823 120.300 -0.031 0.000 2.176 125 Y HA -0.267 4.298 4.550 0.025 0.000 0.291 125 Y C 1.683 177.510 175.900 -0.121 0.000 1.122 125 Y CA 2.851 60.899 58.100 -0.086 0.000 1.128 125 Y CB 0.572 38.912 38.460 -0.199 0.000 1.005 125 Y HN -0.535 7.825 8.280 0.133 0.000 0.509 126 V N -2.369 117.288 119.914 -0.429 0.000 2.252 126 V HA -0.620 3.145 4.120 -0.592 0.000 0.249 126 V C 1.335 177.229 176.094 -0.333 0.000 1.056 126 V CA 3.920 65.913 62.300 -0.512 0.000 1.022 126 V CB 0.135 31.551 31.823 -0.678 0.000 0.641 126 V HN 0.062 8.037 8.190 -0.360 0.000 0.445 127 S N -1.246 114.346 115.700 -0.180 0.000 2.110 127 S HA -0.250 4.166 4.470 -0.090 0.000 0.152 127 S C 1.100 175.655 174.600 -0.075 0.000 1.404 127 S CA 1.556 59.710 58.200 -0.077 0.000 2.390 127 S CB 0.273 63.493 63.200 0.033 0.000 0.276 127 S HN -0.338 7.884 8.310 -0.146 0.000 0.349 128 K N 0.500 120.889 120.400 -0.017 0.000 2.044 128 K HA -0.339 3.933 4.320 -0.081 0.000 0.224 128 K C 1.026 177.548 176.600 -0.129 0.000 1.056 128 K CA 2.415 58.663 56.287 -0.066 0.000 0.962 128 K CB 0.108 32.577 32.500 -0.052 0.000 0.730 128 K HN 0.074 8.337 8.250 0.021 0.000 0.453 129 Y N -1.394 118.850 120.300 -0.094 0.000 2.745 129 Y HA -0.218 4.305 4.550 -0.045 0.000 0.335 129 Y C -0.472 175.293 175.900 -0.225 0.000 1.212 129 Y CA 0.664 58.700 58.100 -0.108 0.000 1.535 129 Y CB -0.573 37.879 38.460 -0.013 0.000 1.220 129 Y HN -0.790 7.661 8.280 0.284 0.000 0.531 130 S N 3.193 118.861 115.700 -0.054 0.000 4.002 130 S HA -0.389 4.053 4.470 -0.089 -0.026 0.478 130 S C -0.321 174.206 174.600 -0.121 0.000 1.092 130 S CA 0.910 59.057 58.200 -0.089 0.000 0.838 130 S CB 0.033 63.197 63.200 -0.060 0.000 0.749 130 S HN 0.135 8.435 8.310 -0.017 0.000 0.453 131 L N 2.000 123.163 121.223 -0.100 0.000 0.722 131 L HA -0.231 4.065 4.340 -0.073 0.000 0.359 131 L C -0.889 175.917 176.870 -0.107 0.000 1.004 131 L CA 0.579 55.365 54.840 -0.091 0.000 1.220 131 L CB 0.792 42.803 42.059 -0.080 0.000 0.106 131 L HN 0.438 8.615 8.230 -0.088 0.000 0.138 132 V N 3.315 123.182 119.914 -0.079 0.000 3.212 132 V HA 0.040 4.101 4.120 -0.098 0.000 0.244 132 V C 0.926 176.983 176.094 -0.063 0.000 1.151 132 V CA 1.454 63.711 62.300 -0.071 0.000 1.119 132 V CB 0.079 31.881 31.823 -0.034 0.000 0.838 132 V HN 0.341 8.493 8.190 -0.062 0.000 0.470 133 K N 0.516 120.886 120.400 -0.051 0.000 2.442 133 K HA -0.132 4.166 4.320 -0.036 0.000 0.198 133 K C -0.454 176.111 176.600 -0.059 0.000 1.044 133 K CA 1.219 57.479 56.287 -0.044 0.000 0.948 133 K CB -0.358 32.123 32.500 -0.031 0.000 0.762 133 K HN -0.104 8.118 8.250 -0.046 0.000 0.472 134 N N -4.415 114.236 118.700 -0.082 0.000 7.945 134 N HA -0.136 4.518 4.740 -0.144 0.000 0.100 134 N C -2.462 172.983 175.510 -0.109 0.000 0.919 134 N CA 0.525 53.510 53.050 -0.110 0.000 1.354 134 N CB -0.643 37.785 38.487 -0.098 0.000 1.199 134 N HN -0.470 7.784 8.380 -0.084 0.075 1.378 135 K N 2.875 123.189 120.400 -0.143 0.000 2.426 135 K HA 0.347 4.589 4.320 -0.131 0.000 0.251 135 K C -1.930 174.510 176.600 -0.265 0.000 0.941 135 K CA -2.044 54.150 56.287 -0.155 0.000 0.808 135 K CB 3.062 35.496 32.500 -0.111 0.000 1.265 135 K HN -0.356 7.792 8.250 -0.171 0.000 0.432 136 I N -3.632 116.795 120.570 -0.239 0.000 3.334 136 I HA 0.239 4.103 4.170 -0.510 0.000 0.316 136 I C -1.705 174.390 176.117 -0.036 0.000 1.251 136 I CA -1.638 59.500 61.300 -0.270 0.000 0.929 136 I CB 2.715 40.569 38.000 -0.244 0.000 1.317 136 I HN -0.022 8.098 8.210 -0.150 0.000 0.479 137 S N -0.063 115.713 115.700 0.128 0.000 2.596 137 S HA 0.224 4.731 4.470 0.061 0.000 0.305 137 S C 0.383 175.102 174.600 0.199 0.000 1.086 137 S CA -0.078 58.194 58.200 0.120 0.000 0.909 137 S CB 2.773 66.025 63.200 0.086 0.000 1.106 137 S HN 0.188 8.688 8.310 0.317 0.000 0.450 138 K N 4.750 125.245 120.400 0.158 0.000 2.574 138 K HA -0.219 4.325 4.320 0.374 0.000 0.193 138 K C 0.817 177.474 176.600 0.095 0.000 1.035 138 K CA 1.838 58.235 56.287 0.183 0.000 0.982 138 K CB -0.601 31.955 32.500 0.094 0.000 0.795 138 K HN 0.597 8.905 8.250 0.098 0.000 0.491 139 S N 1.308 117.058 115.700 0.083 0.000 2.336 139 S HA -0.209 4.276 4.470 0.024 0.000 0.214 139 S C 2.144 176.785 174.600 0.069 0.000 1.032 139 S CA 2.431 60.664 58.200 0.056 0.000 1.001 139 S CB -0.803 62.427 63.200 0.051 0.000 0.953 139 S HN -0.144 8.138 8.310 0.097 0.086 0.430 140 S N 4.289 120.057 115.700 0.113 0.000 2.419 140 S HA -0.190 4.438 4.470 0.064 -0.119 0.233 140 S C 1.600 176.185 174.600 -0.025 0.000 1.016 140 S CA 3.067 61.325 58.200 0.097 0.000 0.974 140 S CB -0.359 62.982 63.200 0.235 0.000 0.786 140 S HN -0.430 7.965 8.310 0.141 0.000 0.492 141 F N 3.387 123.187 119.950 -0.250 0.000 2.154 141 F HA -0.227 3.865 4.527 -0.725 0.000 0.301 141 F C 1.333 176.974 175.800 -0.265 0.000 1.087 141 F CA 1.965 59.715 58.000 -0.416 0.000 1.274 141 F CB -0.394 38.417 39.000 -0.316 0.000 1.009 141 F HN -0.243 8.148 8.300 0.182 0.018 0.485 142 R N -1.518 118.979 120.500 -0.005 0.000 2.115 142 R HA -0.353 3.907 4.340 -0.134 0.000 0.226 142 R C 1.965 178.234 176.300 -0.051 0.000 1.100 142 R CA 2.501 58.554 56.100 -0.078 0.000 0.980 142 R CB -0.467 29.785 30.300 -0.080 0.000 0.875 142 R HN -0.244 7.917 8.270 0.030 0.127 0.445 143 E N 0.723 120.903 120.200 -0.034 0.000 2.046 143 E HA -0.252 4.078 4.350 -0.033 0.000 0.190 143 E C 2.141 178.708 176.600 -0.056 0.000 0.982 143 E CA 2.918 59.297 56.400 -0.034 0.000 0.800 143 E CB -0.007 29.686 29.700 -0.011 0.000 0.756 143 E HN -0.769 7.482 8.360 -0.020 0.098 0.449 144 M N 0.829 120.372 119.600 -0.094 0.000 2.073 144 M HA -0.370 4.025 4.480 -0.141 0.000 0.258 144 M C 1.909 178.174 176.300 -0.057 0.000 1.070 144 M CA 3.480 58.700 55.300 -0.134 0.000 1.103 144 M CB -0.227 32.193 32.600 -0.301 0.000 1.321 144 M HN 0.344 8.458 8.290 -0.109 0.111 0.405 145 L N -4.166 117.050 121.223 -0.012 0.000 2.191 145 L HA -0.378 3.979 4.340 0.028 0.000 0.212 145 L C 2.249 179.096 176.870 -0.037 0.000 1.103 145 L CA 2.642 57.483 54.840 0.001 0.000 0.769 145 L CB -0.865 41.192 42.059 -0.003 0.000 0.908 145 L HN -0.344 7.888 8.230 0.004 0.000 0.438 146 Q N -1.547 118.221 119.800 -0.052 0.000 2.245 146 Q HA -0.270 4.024 4.340 -0.076 0.000 0.201 146 Q C 2.163 178.117 176.000 -0.077 0.000 0.955 146 Q CA 2.610 58.373 55.803 -0.066 0.000 0.870 146 Q CB -0.132 28.572 28.738 -0.058 0.000 0.945 146 Q HN -0.323 7.753 8.270 -0.050 0.164 0.461 147 K N -0.174 120.190 120.400 -0.061 0.000 2.002 147 K HA -0.316 3.970 4.320 -0.058 0.000 0.209 147 K C 3.083 179.646 176.600 -0.062 0.000 1.048 147 K CA 3.617 59.870 56.287 -0.056 0.000 0.930 147 K CB -0.070 32.406 32.500 -0.040 0.000 0.714 147 K HN -0.076 8.054 8.250 -0.056 0.087 0.438 148 E N -2.453 117.722 120.200 -0.042 0.000 2.170 148 E HA -0.167 4.184 4.350 0.001 0.000 0.191 148 E C 1.347 177.934 176.600 -0.023 0.000 0.981 148 E CA 1.460 57.852 56.400 -0.013 0.000 0.830 148 E CB 0.671 30.380 29.700 0.015 0.000 0.775 148 E HN -0.436 7.901 8.360 -0.039 0.000 0.470 149 L N -1.695 119.497 121.223 -0.052 0.000 3.084 149 L HA 0.245 4.565 4.340 -0.032 0.000 0.238 149 L C -0.603 176.174 176.870 -0.155 0.000 1.327 149 L CA -1.458 53.343 54.840 -0.065 0.000 1.094 149 L CB -1.330 40.707 42.059 -0.037 0.000 1.477 149 L HN -0.141 7.953 8.230 -0.053 0.105 0.514 150 N N -0.527 117.978 118.700 -0.326 0.000 2.519 150 N HA -0.232 4.402 4.740 -0.292 -0.068 0.186 150 N C -0.081 175.072 175.510 -0.594 0.000 1.062 150 N CA 1.731 54.465 53.050 -0.526 0.000 0.910 150 N CB 0.396 38.478 38.487 -0.675 0.000 0.958 150 N HN -0.121 8.005 8.380 -0.293 0.078 0.445 151 H N -5.715 113.354 119.070 -0.001 0.000 3.643 151 H HA 0.032 4.586 4.556 -0.003 0.000 0.256 151 H C 0.110 175.435 175.328 -0.005 0.000 1.107 151 H CA -0.030 56.016 56.048 -0.002 0.000 1.175 151 H CB 0.790 30.552 29.762 0.000 0.000 1.519 151 H HN -0.278 7.795 8.280 -0.268 0.046 0.565 152 M N -0.007 119.637 119.600 0.073 0.000 2.202 152 M HA -0.171 4.338 4.480 0.048 0.000 0.262 152 M C -0.471 175.838 176.300 0.016 0.000 1.063 152 M CA 1.407 56.730 55.300 0.037 0.000 1.097 152 M CB 0.383 32.989 32.600 0.010 0.000 1.382 152 M HN -0.139 8.177 8.290 0.043 0.000 0.413 153 L N -9.168 112.057 121.223 0.004 0.000 2.354 153 L HA 0.440 4.888 4.340 -0.007 -0.112 0.269 153 L C -0.200 176.669 176.870 -0.002 0.000 1.005 153 L CA -1.382 53.453 54.840 -0.009 0.000 0.819 153 L CB 2.568 44.611 42.059 -0.027 0.000 1.311 153 L HN -0.795 7.372 8.230 0.001 0.064 0.423 154 S N -0.292 115.406 115.700 -0.004 0.000 2.478 154 S HA -0.036 4.439 4.470 0.009 0.000 0.222 154 S C 0.031 174.629 174.600 -0.003 0.000 1.008 154 S CA 1.101 59.302 58.200 0.001 0.000 0.928 154 S CB 0.791 63.991 63.200 -0.000 0.000 0.781 154 S HN 0.426 9.089 8.310 -0.008 -0.358 0.518 155 D N -1.413 118.981 120.400 -0.010 0.000 2.807 155 D HA 0.059 4.693 4.640 -0.011 0.000 0.279 155 D C -0.386 175.902 176.300 -0.020 0.000 1.247 155 D CA -0.230 53.763 54.000 -0.012 0.000 0.749 155 D CB 0.799 41.594 40.800 -0.009 0.000 1.264 155 D HN -0.626 7.736 8.370 -0.014 0.000 0.421 156 T N 2.050 116.592 114.554 -0.020 0.000 2.693 156 T HA -0.475 3.859 4.350 -0.026 0.000 0.263 156 T C 1.807 176.493 174.700 -0.023 0.000 1.046 156 T CA 4.328 66.415 62.100 -0.022 0.000 1.160 156 T CB -0.143 68.715 68.868 -0.017 0.000 0.853 156 T HN 0.222 8.453 8.240 -0.016 0.000 0.462 157 G N 0.480 109.269 108.800 -0.019 0.000 2.514 157 G HA2 -0.337 3.611 3.960 -0.019 0.000 0.217 157 G HA3 -0.337 3.613 3.960 -0.016 0.000 0.217 157 G C 0.599 175.485 174.900 -0.024 0.000 1.198 157 G CA 2.086 47.175 45.100 -0.019 0.000 0.780 157 G HN 0.208 8.928 8.290 -0.016 -0.439 0.565 158 N N 0.907 119.593 118.700 -0.023 0.000 2.272 158 N HA -0.294 4.430 4.740 -0.027 0.000 0.185 158 N C 1.948 177.435 175.510 -0.037 0.000 1.014 158 N CA 2.236 55.270 53.050 -0.027 0.000 0.870 158 N CB -0.021 38.452 38.487 -0.024 0.000 0.975 158 N HN -0.710 7.592 8.380 -0.020 0.066 0.433 159 R N -0.557 119.920 120.500 -0.039 0.000 2.103 159 R HA -0.328 3.979 4.340 -0.055 0.000 0.242 159 R C 2.134 178.401 176.300 -0.055 0.000 1.142 159 R CA 2.690 58.761 56.100 -0.049 0.000 0.960 159 R CB -0.353 29.921 30.300 -0.045 0.000 0.858 159 R HN -0.206 7.923 8.270 -0.033 0.121 0.439 160 K N -1.378 118.994 120.400 -0.046 0.000 2.211 160 K HA -0.237 4.214 4.320 -0.052 -0.162 0.204 160 K C 1.871 178.439 176.600 -0.053 0.000 1.047 160 K CA 2.976 59.235 56.287 -0.047 0.000 0.935 160 K CB -0.689 31.789 32.500 -0.036 0.000 0.728 160 K HN -0.542 7.677 8.250 -0.039 0.008 0.452 161 A N -1.369 121.420 122.820 -0.051 0.000 1.883 161 A HA -0.193 4.098 4.320 -0.049 0.000 0.217 161 A C 1.846 179.387 177.584 -0.072 0.000 1.186 161 A CA 3.000 55.005 52.037 -0.054 0.000 0.624 161 A CB -0.976 17.996 19.000 -0.046 0.000 0.822 161 A HN -0.422 7.558 8.150 -0.046 0.142 0.444 162 A N -2.476 120.294 122.820 -0.083 0.000 1.970 162 A HA -0.239 4.008 4.320 -0.123 0.000 0.216 162 A C 1.340 178.841 177.584 -0.138 0.000 1.170 162 A CA 2.231 54.198 52.037 -0.116 0.000 0.645 162 A CB -0.359 18.573 19.000 -0.114 0.000 0.816 162 A HN -0.388 7.632 8.150 -0.074 0.085 0.447 163 D N -1.160 119.173 120.400 -0.111 0.000 2.144 163 D HA -0.309 4.248 4.640 -0.138 0.000 0.200 163 D C 2.140 178.378 176.300 -0.103 0.000 0.978 163 D CA 3.644 57.578 54.000 -0.111 0.000 0.833 163 D CB -0.518 40.234 40.800 -0.080 0.000 0.961 163 D HN 0.068 8.289 8.370 -0.090 0.095 0.470 164 K N 0.342 120.692 120.400 -0.084 0.000 2.057 164 K HA -0.229 4.053 4.320 -0.063 0.000 0.207 164 K C 2.236 178.786 176.600 -0.084 0.000 1.049 164 K CA 2.910 59.154 56.287 -0.071 0.000 0.931 164 K CB -0.108 32.359 32.500 -0.056 0.000 0.714 164 K HN -0.140 7.962 8.250 -0.078 0.101 0.440 165 L N -0.848 120.312 121.223 -0.104 0.000 2.005 165 L HA -0.350 3.936 4.340 -0.090 0.000 0.207 165 L C 2.225 178.994 176.870 -0.168 0.000 1.072 165 L CA 2.975 57.743 54.840 -0.120 0.000 0.744 165 L CB -0.014 41.968 42.059 -0.128 0.000 0.895 165 L HN -0.829 7.338 8.230 -0.105 0.000 0.433 166 I N -1.802 118.628 120.570 -0.234 0.000 2.248 166 I HA -0.653 3.249 4.170 -0.446 0.000 0.248 166 I C 1.965 177.966 176.117 -0.194 0.000 1.107 166 I CA 4.396 65.507 61.300 -0.316 0.000 1.373 166 I CB -0.417 37.367 38.000 -0.359 0.000 1.055 166 I HN 0.329 8.406 8.210 -0.222 0.000 0.418 167 Q N -0.075 119.648 119.800 -0.129 0.000 1.967 167 Q HA -0.453 3.845 4.340 -0.070 0.000 0.202 167 Q C 2.096 178.058 176.000 -0.063 0.000 0.985 167 Q CA 3.582 59.337 55.803 -0.080 0.000 0.839 167 Q CB -0.220 28.480 28.738 -0.062 0.000 0.906 167 Q HN 0.221 8.311 8.270 -0.129 0.103 0.423 168 N N -1.518 117.145 118.700 -0.060 0.000 2.272 168 N HA -0.308 4.416 4.740 -0.026 0.000 0.185 168 N C 1.534 177.026 175.510 -0.030 0.000 1.014 168 N CA 2.451 55.478 53.050 -0.039 0.000 0.870 168 N CB 0.187 38.651 38.487 -0.038 0.000 0.975 168 N HN -0.408 7.929 8.380 -0.071 0.000 0.433 169 L N -2.079 119.114 121.223 -0.050 0.000 2.350 169 L HA -0.059 4.280 4.340 -0.001 0.000 0.209 169 L C 0.502 177.365 176.870 -0.011 0.000 1.215 169 L CA 1.171 55.994 54.840 -0.028 0.000 2.667 169 L CB -0.313 41.715 42.059 -0.052 0.000 2.466 169 L HN 0.015 8.160 8.230 -0.085 0.034 1.095 170 D N -1.568 118.827 120.400 -0.008 0.000 2.826 170 D HA -0.118 4.583 4.640 0.023 -0.048 0.247 170 D C 0.803 177.099 176.300 -0.008 0.000 1.238 170 D CA 1.521 55.531 54.000 0.016 0.000 0.894 170 D CB -1.507 39.337 40.800 0.073 0.000 1.100 170 D HN 0.231 8.588 8.370 -0.022 0.000 0.453 171 A N 0.181 122.994 122.820 -0.011 0.000 2.119 171 A HA -0.188 4.132 4.320 0.001 0.000 0.217 171 A C -0.099 177.505 177.584 0.032 0.000 1.153 171 A CA 1.121 53.161 52.037 0.006 0.000 0.692 171 A CB 0.076 19.079 19.000 0.005 0.000 0.799 171 A HN -0.103 7.909 8.150 -0.013 0.131 0.458 172 N N -1.636 117.084 118.700 0.033 0.000 2.411 172 N HA -0.264 4.520 4.740 0.073 0.000 0.265 172 N C 0.451 175.999 175.510 0.063 0.000 1.266 172 N CA 0.397 53.480 53.050 0.056 0.000 0.889 172 N CB 0.049 38.564 38.487 0.048 0.000 1.069 172 N HN -0.490 7.767 8.380 0.021 0.136 0.476 173 H N 5.345 124.423 119.070 0.014 0.000 2.989 173 H HA -0.045 4.519 4.556 0.013 0.000 0.284 173 H C -0.644 174.690 175.328 0.010 0.000 1.440 173 H CA -0.137 55.918 56.048 0.011 0.000 1.209 173 H CB -1.006 28.761 29.762 0.008 0.000 1.453 173 H HN 0.474 8.871 8.280 0.195 0.000 0.550 174 D N -2.407 118.033 120.400 0.067 0.000 2.301 174 D HA -0.034 4.653 4.640 0.078 0.000 0.206 174 D C 0.998 177.303 176.300 0.008 0.000 0.979 174 D CA -0.256 53.774 54.000 0.050 0.000 0.874 174 D CB 1.021 41.843 40.800 0.038 0.000 0.968 174 D HN -0.445 7.853 8.370 0.030 0.090 0.510 175 G N 0.425 109.197 108.800 -0.046 0.000 2.189 175 G HA2 -0.520 3.383 3.960 -0.094 0.000 0.267 175 G HA3 -0.520 3.406 3.960 -0.056 0.000 0.267 175 G C -0.844 174.023 174.900 -0.055 0.000 0.975 175 G CA 0.669 45.729 45.100 -0.065 0.000 0.644 175 G HN 0.067 8.316 8.290 -0.069 0.000 0.537 176 R N 0.283 120.762 120.500 -0.035 0.000 2.460 176 R HA 0.206 4.500 4.340 -0.077 0.000 0.303 176 R C -0.930 175.363 176.300 -0.012 0.000 0.968 176 R CA -1.769 54.306 56.100 -0.041 0.000 0.889 176 R CB 1.329 31.613 30.300 -0.026 0.000 1.123 176 R HN -0.377 8.125 8.270 -0.017 -0.242 0.455 177 I N 3.314 123.863 120.570 -0.035 0.000 2.331 177 I HA 0.015 4.406 4.170 0.103 -0.159 0.292 177 I C -0.168 176.033 176.117 0.141 0.000 0.998 177 I CA -2.349 58.986 61.300 0.058 0.000 1.267 177 I CB -0.698 37.297 38.000 -0.009 0.000 1.386 177 I HN 0.236 8.384 8.210 -0.102 0.000 0.476 178 S N 6.674 122.493 115.700 0.200 0.000 2.654 178 S HA 0.303 4.756 4.470 -0.028 0.000 0.283 178 S C 0.604 175.361 174.600 0.262 0.000 1.180 178 S CA -0.883 57.394 58.200 0.128 0.000 1.021 178 S CB 1.564 64.815 63.200 0.085 0.000 1.018 178 S HN 0.467 9.243 8.310 0.184 -0.356 0.532 179 F N 1.735 121.720 119.950 0.059 0.000 2.065 179 F HA -0.383 3.674 4.527 -0.784 0.000 0.298 179 F C 1.941 177.751 175.800 0.017 0.000 1.112 179 F CA 4.331 62.155 58.000 -0.294 0.000 1.212 179 F CB -0.506 38.226 39.000 -0.446 0.000 0.975 179 F HN 0.415 8.394 8.300 -0.535 0.000 0.476 180 D N -3.390 117.173 120.400 0.271 0.000 2.323 180 D HA -0.096 4.752 4.640 0.347 0.000 0.209 180 D C 1.929 178.428 176.300 0.332 0.000 0.973 180 D CA 2.204 56.377 54.000 0.288 0.000 0.874 180 D CB -0.650 40.266 40.800 0.194 0.000 0.930 180 D HN 0.225 8.751 8.370 0.259 0.000 0.521 181 E N 0.534 120.915 120.200 0.302 0.000 2.150 181 E HA -0.294 4.181 4.350 0.209 0.000 0.193 181 E C 2.255 179.069 176.600 0.356 0.000 0.985 181 E CA 2.694 59.255 56.400 0.268 0.000 0.814 181 E CB 0.094 29.921 29.700 0.212 0.000 0.752 181 E HN -0.613 7.762 8.360 0.300 0.164 0.466 182 Y N -0.247 120.301 120.300 0.414 0.000 2.314 182 Y HA -0.246 4.675 4.550 0.619 0.000 0.293 182 Y C 1.596 177.791 175.900 0.491 0.000 1.129 182 Y CA 3.234 61.649 58.100 0.524 0.000 1.201 182 Y CB 0.313 39.151 38.460 0.630 0.000 0.999 182 Y HN 0.016 8.671 8.280 0.626 0.000 0.541 183 W N -1.376 120.150 121.300 0.376 0.000 2.452 183 W HA -0.189 4.632 4.660 0.269 0.000 0.313 183 W C 2.006 178.621 176.519 0.159 0.000 1.176 183 W CA 3.228 60.718 57.345 0.242 0.000 1.350 183 W CB 0.336 29.899 29.460 0.172 0.000 1.148 183 W HN -0.597 7.892 8.180 0.701 0.111 0.498 184 T N 1.308 116.020 114.554 0.263 0.000 2.760 184 T HA -0.495 3.891 4.350 0.060 0.000 0.269 184 T C 2.241 176.962 174.700 0.034 0.000 1.047 184 T CA 4.094 66.259 62.100 0.108 0.000 1.139 184 T CB -0.401 68.535 68.868 0.113 0.000 0.855 184 T HN 0.013 8.464 8.240 0.351 0.000 0.471 185 L N 0.161 121.414 121.223 0.050 0.000 2.021 185 L HA -0.226 4.053 4.340 -0.102 0.000 0.215 185 L C 1.004 177.829 176.870 -0.075 0.000 1.074 185 L CA 3.195 58.002 54.840 -0.055 0.000 0.760 185 L CB -0.766 41.245 42.059 -0.081 0.000 0.889 185 L HN -0.601 7.694 8.230 0.133 0.015 0.433 186 I N -4.263 116.286 120.570 -0.035 0.000 3.854 186 I HA 0.054 4.176 4.170 -0.079 0.000 0.312 186 I C 1.464 177.495 176.117 -0.143 0.000 1.273 186 I CA 0.505 61.761 61.300 -0.074 0.000 1.298 186 I CB 1.156 39.149 38.000 -0.012 0.000 1.071 186 I HN -0.348 7.880 8.210 0.029 0.000 0.428 187 G N 0.876 109.562 108.800 -0.189 0.000 2.422 187 G HA2 -0.347 3.458 3.960 -0.259 0.000 0.218 187 G HA3 -0.347 3.485 3.960 -0.214 0.000 0.218 187 G C 0.067 174.899 174.900 -0.113 0.000 1.146 187 G CA 2.306 47.283 45.100 -0.205 0.000 0.769 187 G HN 0.414 8.611 8.290 -0.156 0.000 0.547 188 G N -0.411 108.341 108.800 -0.079 0.000 2.484 188 G HA2 -0.058 3.871 3.960 -0.052 0.000 0.218 188 G HA3 -0.058 3.870 3.960 -0.055 0.000 0.218 188 G C 0.625 175.486 174.900 -0.065 0.000 1.130 188 G CA 0.332 45.396 45.100 -0.061 0.000 0.784 188 G HN -0.235 7.905 8.290 -0.070 0.108 0.543 189 I N -1.000 119.524 120.570 -0.076 0.000 2.315 189 I HA -0.287 3.846 4.170 -0.061 0.000 0.248 189 I C 1.001 177.082 176.117 -0.061 0.000 1.117 189 I CA 2.046 63.305 61.300 -0.068 0.000 1.404 189 I CB 0.207 38.165 38.000 -0.071 0.000 1.071 189 I HN -0.984 7.024 8.210 -0.086 0.151 0.419 190 T N 1.909 116.417 114.554 -0.076 0.000 4.309 190 T HA -0.142 4.174 4.350 -0.055 0.000 0.242 190 T C -0.547 174.117 174.700 -0.059 0.000 1.142 190 T CA 1.304 63.360 62.100 -0.073 0.000 1.042 190 T CB -1.258 67.544 68.868 -0.109 0.000 1.366 190 T HN -0.361 7.710 8.240 -0.094 0.112 0.942 191 G N 2.009 110.783 108.800 -0.043 0.000 3.361 191 G HA2 0.389 4.330 3.960 -0.032 0.000 0.200 191 G HA3 0.389 4.328 3.960 -0.035 0.000 0.200 191 G C -1.632 173.254 174.900 -0.023 0.000 1.355 191 G CA 1.432 46.512 45.100 -0.033 0.000 0.798 191 G HN -0.015 8.171 8.290 -0.041 0.079 0.803 192 P HA -0.070 4.341 4.420 -0.015 0.000 0.215 192 P C 1.633 178.927 177.300 -0.011 0.000 1.157 192 P CA 2.166 65.256 63.100 -0.017 0.000 0.863 192 P CB -0.007 31.681 31.700 -0.020 0.000 0.787 193 I N -4.551 116.012 120.570 -0.013 0.000 3.111 193 I HA -0.071 4.099 4.170 -0.001 0.000 0.272 193 I C 0.876 176.994 176.117 0.002 0.000 1.268 193 I CA 1.257 62.554 61.300 -0.005 0.000 1.467 193 I CB -1.448 36.547 38.000 -0.008 0.000 1.087 193 I HN -0.606 7.592 8.210 -0.020 0.000 0.467 194 A N -0.140 122.679 122.820 -0.002 0.000 2.067 194 A HA -0.310 4.017 4.320 0.012 0.000 0.219 194 A C 1.150 178.755 177.584 0.036 0.000 1.158 194 A CA 2.571 54.614 52.037 0.009 0.000 0.661 194 A CB -0.928 18.067 19.000 -0.008 0.000 0.801 194 A HN 0.428 8.402 8.150 -0.011 0.169 0.452 195 K N -1.484 118.933 120.400 0.029 0.000 1.991 195 K HA -0.295 4.063 4.320 0.064 0.000 0.212 195 K C 1.749 178.395 176.600 0.076 0.000 1.049 195 K CA 2.939 59.257 56.287 0.051 0.000 0.932 195 K CB -0.571 31.945 32.500 0.027 0.000 0.717 195 K HN -0.682 7.555 8.250 0.013 0.021 0.441 196 L N -0.321 120.927 121.223 0.042 0.000 2.042 196 L HA -0.286 4.071 4.340 0.029 0.000 0.210 196 L C 1.918 178.802 176.870 0.024 0.000 1.076 196 L CA 2.862 57.719 54.840 0.029 0.000 0.749 196 L CB -0.714 41.354 42.059 0.016 0.000 0.893 196 L HN -0.664 7.583 8.230 0.028 0.000 0.432 197 I N -1.345 119.243 120.570 0.030 0.000 2.091 197 I HA -0.665 3.673 4.170 0.007 -0.164 0.239 197 I C 1.887 178.017 176.117 0.021 0.000 1.061 197 I CA 4.246 65.560 61.300 0.024 0.000 1.317 197 I CB -0.468 37.549 38.000 0.028 0.000 1.031 197 I HN -0.281 7.946 8.210 0.029 0.000 0.401 198 H N -0.333 118.733 119.070 -0.006 0.000 2.321 198 H HA -0.524 4.030 4.556 -0.004 0.000 0.295 198 H C 2.064 177.390 175.328 -0.003 0.000 1.102 198 H CA 4.665 60.710 56.048 -0.005 0.000 1.266 198 H CB 0.156 29.914 29.762 -0.006 0.000 1.363 198 H HN -0.507 7.869 8.280 0.160 0.000 0.492 199 E N -0.961 119.121 120.200 -0.197 0.000 2.038 199 E HA -0.422 3.766 4.350 -0.269 0.000 0.195 199 E C 2.643 179.141 176.600 -0.171 0.000 1.000 199 E CA 3.392 59.684 56.400 -0.181 0.000 0.803 199 E CB -0.422 29.269 29.700 -0.016 0.000 0.750 199 E HN -0.524 7.845 8.360 0.035 0.011 0.448 200 Q N -2.154 117.583 119.800 -0.104 0.000 2.133 200 Q HA -0.375 3.928 4.340 -0.062 0.000 0.208 200 Q C 2.998 178.939 176.000 -0.098 0.000 0.991 200 Q CA 3.002 58.759 55.803 -0.078 0.000 0.867 200 Q CB -0.194 28.517 28.738 -0.045 0.000 0.911 200 Q HN 0.052 8.281 8.270 -0.068 0.000 0.417 201 E N -1.909 118.210 120.200 -0.135 0.000 2.086 201 E HA -0.114 4.192 4.350 -0.073 0.000 0.190 201 E C 2.203 178.717 176.600 -0.143 0.000 0.975 201 E CA 2.074 58.406 56.400 -0.113 0.000 0.813 201 E CB -0.073 29.578 29.700 -0.082 0.000 0.768 201 E HN -0.611 7.549 8.360 -0.159 0.105 0.457 202 Q N -0.247 119.392 119.800 -0.268 0.000 2.291 202 Q HA -0.229 4.029 4.340 -0.136 0.000 0.206 202 Q C 2.180 178.102 176.000 -0.129 0.000 0.976 202 Q CA 2.501 58.168 55.803 -0.227 0.000 0.875 202 Q CB -0.586 27.908 28.738 -0.408 0.000 0.927 202 Q HN 0.372 8.385 8.270 -0.428 0.000 0.450 203 Q N -2.242 117.485 119.800 -0.121 0.000 2.352 203 Q HA 0.033 4.340 4.340 -0.055 0.000 0.212 203 Q C 0.230 176.198 176.000 -0.054 0.000 0.888 203 Q CA 0.039 55.800 55.803 -0.070 0.000 0.934 203 Q CB 0.715 29.415 28.738 -0.063 0.000 1.093 203 Q HN -0.260 7.895 8.270 -0.157 0.021 0.523 204 S N -3.903 111.761 115.700 -0.060 0.000 3.017 204 S HA -0.332 4.179 4.470 -0.046 -0.070 0.283 204 S C 0.183 174.762 174.600 -0.035 0.000 1.304 204 S CA 2.228 60.402 58.200 -0.043 0.000 1.224 204 S CB -1.561 61.620 63.200 -0.032 0.000 1.480 204 S HN -0.190 7.881 8.310 -0.083 0.189 0.698 205 S N 0.109 115.787 115.700 -0.037 0.000 2.388 205 S HA -0.024 4.431 4.470 -0.025 0.000 0.223 205 S C -0.069 174.514 174.600 -0.028 0.000 1.034 205 S CA 1.987 60.169 58.200 -0.029 0.000 0.963 205 S CB 0.759 63.942 63.200 -0.028 0.000 0.827 205 S HN -0.215 7.954 8.310 -0.045 0.114 0.481 206 S N 0.000 115.681 115.700 -0.031 0.000 2.498 206 S HA 0.000 4.453 4.470 -0.028 0.000 0.327 206 S CA 0.000 58.183 58.200 -0.029 0.000 1.107 206 S CB 0.000 63.182 63.200 -0.031 0.000 0.593 206 S HN 0.000 8.289 8.310 -0.036 0.000 0.517