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 2l50_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 4.482 4.470 0.021 0.000 0.327 105 S C 0.000 174.607 174.600 0.011 0.000 1.055 105 S CA 0.000 58.208 58.200 0.013 0.000 1.107 105 S CB 0.000 63.208 63.200 0.014 0.000 0.593 106 D N 3.208 123.619 120.400 0.019 0.000 2.399 106 D HA 0.241 4.871 4.640 -0.017 0.000 0.269 106 D C 0.509 176.815 176.300 0.009 0.000 1.105 106 D CA 0.569 54.566 54.000 -0.004 0.000 0.844 106 D CB 1.173 41.960 40.800 -0.022 0.000 1.372 106 D HN 0.450 8.839 8.370 0.032 0.000 0.517 107 C N -1.826 117.510 119.300 0.060 0.000 5.812 107 C HA -0.404 4.111 4.460 0.091 0.000 0.320 107 C C -1.567 173.531 174.990 0.179 0.000 2.365 107 C CA 0.823 59.896 59.018 0.091 0.000 2.127 107 C CB -1.091 26.683 27.740 0.056 0.000 3.138 107 C HN 0.198 8.464 8.230 0.059 0.000 0.317 108 Y N -1.194 119.114 120.300 0.014 0.000 2.724 108 Y HA -0.386 4.174 4.550 0.016 0.000 0.048 108 Y C -1.361 174.553 175.900 0.023 0.000 1.916 108 Y CA -0.167 57.944 58.100 0.017 0.000 1.248 108 Y CB -0.114 38.356 38.460 0.016 0.000 1.906 108 Y HN -0.364 7.801 8.280 0.039 0.139 0.287 109 T N 1.591 116.165 114.554 0.032 0.000 2.908 109 T HA -0.279 4.101 4.350 0.049 0.000 0.325 109 T C 0.978 175.742 174.700 0.108 0.000 1.092 109 T CA 0.148 62.279 62.100 0.052 0.000 1.125 109 T CB 1.521 70.395 68.868 0.010 0.000 1.016 109 T HN 0.100 8.270 8.240 -0.117 0.000 0.550 110 E N 4.064 124.318 120.200 0.090 0.000 2.058 110 E HA -0.353 4.061 4.350 0.107 0.000 0.194 110 E C 2.283 178.950 176.600 0.111 0.000 0.997 110 E CA 3.884 60.343 56.400 0.097 0.000 0.801 110 E CB -0.360 29.386 29.700 0.076 0.000 0.746 110 E HN 0.571 8.973 8.360 0.070 0.000 0.450 111 L N -1.461 119.822 121.223 0.100 0.000 2.021 111 L HA -0.432 3.983 4.340 0.124 0.000 0.215 111 L C 1.768 178.721 176.870 0.139 0.000 1.074 111 L CA 2.916 57.824 54.840 0.114 0.000 0.760 111 L CB -0.455 41.657 42.059 0.089 0.000 0.889 111 L HN -0.132 8.147 8.230 0.082 0.000 0.433 112 E N -1.338 118.942 120.200 0.134 0.000 2.028 112 E HA -0.358 4.079 4.350 0.146 0.000 0.190 112 E C 2.155 178.904 176.600 0.248 0.000 0.984 112 E CA 3.378 59.878 56.400 0.167 0.000 0.800 112 E CB -0.105 29.649 29.700 0.091 0.000 0.758 112 E HN -0.110 8.232 8.360 0.106 0.082 0.448 113 K N -0.659 119.909 120.400 0.279 0.000 2.113 113 K HA -0.391 4.018 4.320 0.149 0.000 0.208 113 K C 2.426 179.117 176.600 0.151 0.000 1.047 113 K CA 3.188 59.586 56.287 0.186 0.000 0.928 113 K CB -0.285 32.302 32.500 0.144 0.000 0.716 113 K HN -0.156 8.270 8.250 0.295 0.000 0.446 114 A N -0.257 122.660 122.820 0.161 0.000 1.898 114 A HA -0.174 4.237 4.320 0.153 0.000 0.216 114 A C 2.046 179.767 177.584 0.228 0.000 1.181 114 A CA 3.174 55.313 52.037 0.171 0.000 0.620 114 A CB -0.791 18.302 19.000 0.155 0.000 0.819 114 A HN 0.392 8.560 8.150 0.160 0.077 0.442 115 V N -0.315 119.747 119.914 0.247 0.000 2.407 115 V HA -0.484 3.896 4.120 0.433 0.000 0.248 115 V C 2.157 178.413 176.094 0.269 0.000 1.055 115 V CA 4.248 66.730 62.300 0.303 0.000 1.049 115 V CB -0.776 31.182 31.823 0.225 0.000 0.662 115 V HN 0.236 8.450 8.190 0.214 0.105 0.455 116 I N -0.007 120.680 120.570 0.196 0.000 2.127 116 I HA -0.610 3.640 4.170 0.132 0.000 0.241 116 I C 1.891 178.106 176.117 0.163 0.000 1.075 116 I CA 4.820 66.207 61.300 0.144 0.000 1.334 116 I CB -0.420 37.627 38.000 0.078 0.000 1.040 116 I HN 0.020 8.344 8.210 0.190 0.000 0.405 117 V N -0.083 119.927 119.914 0.160 0.000 2.407 117 V HA -0.556 3.634 4.120 0.115 0.000 0.248 117 V C 2.248 178.468 176.094 0.209 0.000 1.055 117 V CA 4.514 66.904 62.300 0.150 0.000 1.049 117 V CB -0.174 31.724 31.823 0.125 0.000 0.662 117 V HN 0.227 8.391 8.190 0.151 0.116 0.455 118 L N -0.599 120.796 121.223 0.286 0.000 2.046 118 L HA -0.268 4.265 4.340 0.322 0.000 0.208 118 L C 2.440 179.589 176.870 0.466 0.000 1.077 118 L CA 3.606 58.676 54.840 0.383 0.000 0.747 118 L CB -0.482 41.870 42.059 0.489 0.000 0.896 118 L HN 0.216 8.619 8.230 0.287 0.000 0.432 119 V N -1.122 119.093 119.914 0.501 0.000 2.343 119 V HA -0.612 4.034 4.120 0.876 0.000 0.247 119 V C 1.902 178.257 176.094 0.436 0.000 1.051 119 V CA 4.828 67.477 62.300 0.582 0.000 1.036 119 V CB -0.583 31.479 31.823 0.400 0.000 0.654 119 V HN -0.095 8.275 8.190 0.429 0.077 0.451 120 E N -0.648 119.706 120.200 0.256 0.000 2.072 120 E HA -0.338 4.105 4.350 0.154 0.000 0.191 120 E C 2.364 179.053 176.600 0.148 0.000 0.985 120 E CA 2.995 59.491 56.400 0.160 0.000 0.801 120 E CB -0.585 29.163 29.700 0.081 0.000 0.750 120 E HN 0.351 8.845 8.360 0.223 0.000 0.452 121 N N -0.854 117.948 118.700 0.170 0.000 2.430 121 N HA -0.292 4.526 4.740 0.130 0.000 0.186 121 N C 0.956 176.568 175.510 0.170 0.000 1.032 121 N CA 2.912 56.062 53.050 0.166 0.000 0.893 121 N CB -0.028 38.575 38.487 0.193 0.000 0.957 121 N HN 0.053 8.444 8.380 0.197 0.108 0.442 122 F N 0.621 120.465 119.950 -0.178 0.000 2.289 122 F HA 0.029 4.297 4.527 -0.432 0.000 0.280 122 F C 1.291 177.077 175.800 -0.023 0.000 1.045 122 F CA 0.572 58.344 58.000 -0.380 0.000 1.236 122 F CB 0.524 39.020 39.000 -0.840 0.000 1.116 122 F HN -0.758 7.629 8.300 0.227 0.049 0.550 123 Y N -0.315 119.899 120.300 -0.144 0.000 2.384 123 Y HA -0.484 3.795 4.550 -0.452 0.000 0.289 123 Y C 2.048 177.860 175.900 -0.147 0.000 1.152 123 Y CA 3.846 61.791 58.100 -0.258 0.000 1.258 123 Y CB -0.264 38.073 38.460 -0.205 0.000 0.979 123 Y HN 0.321 8.736 8.280 0.224 0.000 0.549 124 K N -0.491 119.907 120.400 -0.003 0.000 2.228 124 K HA -0.359 3.883 4.320 -0.129 0.000 0.205 124 K C 1.078 177.507 176.600 -0.286 0.000 1.045 124 K CA 2.964 59.139 56.287 -0.186 0.000 0.931 124 K CB -0.796 31.520 32.500 -0.306 0.000 0.727 124 K HN -0.000 8.259 8.250 0.042 0.017 0.458 125 Y N -3.418 116.902 120.300 0.033 0.000 2.461 125 Y HA 0.031 4.610 4.550 0.048 0.000 0.277 125 Y C -1.361 174.554 175.900 0.025 0.000 1.182 125 Y CA 0.052 58.182 58.100 0.050 0.000 1.276 125 Y CB -0.000 38.529 38.460 0.115 0.000 1.087 125 Y HN -0.289 7.886 8.280 0.085 0.156 0.519 126 V N -6.129 113.834 119.914 0.082 0.000 3.007 126 V HA 0.441 4.608 4.120 0.078 0.000 0.311 126 V C -0.457 175.649 176.094 0.020 0.000 1.120 126 V CA -2.708 59.624 62.300 0.053 0.000 0.980 126 V CB 2.960 34.792 31.823 0.016 0.000 1.033 126 V HN -0.094 7.959 8.190 0.038 0.160 0.429 127 S N 5.190 120.892 115.700 0.004 0.000 4.085 127 S HA -0.037 4.387 4.470 -0.076 0.000 0.189 127 S C 0.077 174.596 174.600 -0.136 0.000 1.392 127 S CA 0.709 58.874 58.200 -0.058 0.000 0.972 127 S CB -2.278 60.897 63.200 -0.042 0.000 1.482 127 S HN 0.375 8.701 8.310 0.027 0.000 0.446 128 K N 0.630 120.962 120.400 -0.114 0.000 6.211 128 K HA -0.411 3.827 4.320 -0.137 0.000 0.464 128 K C -0.497 176.017 176.600 -0.145 0.000 0.365 128 K CA 2.744 58.876 56.287 -0.259 0.000 1.948 128 K CB -1.300 30.856 32.500 -0.573 0.000 0.668 128 K HN 0.259 8.410 8.250 -0.033 0.080 0.711 129 Y N -3.693 116.640 120.300 0.055 0.000 2.442 129 Y HA 0.148 4.741 4.550 0.072 0.000 0.250 129 Y C -0.138 175.804 175.900 0.070 0.000 1.113 129 Y CA -1.327 56.809 58.100 0.060 0.000 1.273 129 Y CB 0.729 39.207 38.460 0.030 0.000 1.138 129 Y HN -0.131 7.894 8.280 -0.298 0.076 0.522 130 S N -0.022 115.781 115.700 0.172 0.000 2.631 130 S HA -0.022 4.543 4.470 0.157 0.000 0.217 130 S C 1.078 175.744 174.600 0.111 0.000 0.958 130 S CA 0.411 58.691 58.200 0.133 0.000 0.920 130 S CB 0.054 63.306 63.200 0.088 0.000 0.776 130 S HN -0.594 7.670 8.310 0.105 0.109 0.517 131 L N -0.481 120.812 121.223 0.116 0.000 2.551 131 L HA -0.344 4.060 4.340 0.105 0.000 0.221 131 L C 0.652 177.585 176.870 0.104 0.000 1.124 131 L CA 2.508 57.415 54.840 0.112 0.000 0.793 131 L CB -1.269 40.867 42.059 0.128 0.000 0.897 131 L HN 0.249 8.477 8.230 0.135 0.082 0.445 132 V N -3.296 116.669 119.914 0.084 0.000 3.141 132 V HA 0.304 4.607 4.120 0.062 -0.146 0.225 132 V C 1.612 177.739 176.094 0.056 0.000 1.352 132 V CA 2.075 64.412 62.300 0.061 0.000 1.316 132 V CB 1.435 33.282 31.823 0.040 0.000 1.126 132 V HN 0.257 8.358 8.190 0.088 0.142 0.493 133 K N 0.826 121.262 120.400 0.059 0.000 2.296 133 K HA -0.058 4.289 4.320 0.044 0.000 0.200 133 K C -0.314 176.320 176.600 0.056 0.000 1.048 133 K CA 0.715 57.034 56.287 0.053 0.000 0.966 133 K CB 0.417 32.950 32.500 0.054 0.000 0.754 133 K HN -0.459 7.830 8.250 0.066 0.000 0.466 134 N N -1.384 117.355 118.700 0.065 0.000 2.478 134 N HA 0.123 4.899 4.740 0.060 0.000 0.291 134 N C -2.741 172.816 175.510 0.078 0.000 1.090 134 N CA -0.243 52.846 53.050 0.064 0.000 0.911 134 N CB 1.886 40.406 38.487 0.055 0.000 1.546 134 N HN -0.116 8.307 8.380 0.073 0.000 0.500 135 K N 1.155 121.608 120.400 0.088 0.000 2.579 135 K HA 0.459 4.853 4.320 0.122 0.000 0.284 135 K C -1.844 174.825 176.600 0.115 0.000 0.990 135 K CA -1.050 55.303 56.287 0.111 0.000 0.880 135 K CB 2.237 34.806 32.500 0.114 0.000 1.488 135 K HN -0.213 8.085 8.250 0.080 0.000 0.425 136 I N -4.394 116.257 120.570 0.135 0.000 3.276 136 I HA 0.250 4.480 4.170 0.101 0.000 0.306 136 I C -1.028 175.133 176.117 0.074 0.000 1.060 136 I CA -1.243 60.118 61.300 0.102 0.000 1.133 136 I CB 0.581 38.621 38.000 0.067 0.000 1.473 136 I HN -0.111 8.196 8.210 0.161 0.000 0.649 137 S N -0.124 115.603 115.700 0.044 0.000 2.545 137 S HA 0.079 4.577 4.470 0.047 0.000 0.275 137 S C 1.109 175.722 174.600 0.022 0.000 1.299 137 S CA -1.114 57.107 58.200 0.035 0.000 1.048 137 S CB 1.070 64.284 63.200 0.023 0.000 0.938 137 S HN 0.158 8.485 8.310 0.028 0.000 0.496 138 K N 8.079 128.490 120.400 0.018 0.000 2.281 138 K HA -0.276 4.031 4.320 -0.021 0.000 0.203 138 K C 0.912 177.515 176.600 0.006 0.000 1.046 138 K CA 2.308 58.587 56.287 -0.015 0.000 0.938 138 K CB -0.141 32.327 32.500 -0.054 0.000 0.737 138 K HN 0.823 9.092 8.250 0.030 0.000 0.458 139 S N -1.142 114.562 115.700 0.008 0.000 2.474 139 S HA -0.244 4.234 4.470 0.013 0.000 0.235 139 S C 1.491 176.093 174.600 0.003 0.000 0.997 139 S CA 2.330 60.535 58.200 0.009 0.000 0.949 139 S CB -0.076 63.126 63.200 0.003 0.000 0.766 139 S HN -0.592 7.683 8.310 0.008 0.039 0.517 140 S N 2.391 118.083 115.700 -0.012 0.000 2.446 140 S HA -0.009 4.624 4.470 -0.067 -0.203 0.225 140 S C 1.070 175.621 174.600 -0.082 0.000 1.016 140 S CA 3.125 61.282 58.200 -0.072 0.000 0.943 140 S CB 0.235 63.348 63.200 -0.144 0.000 0.786 140 S HN 0.339 8.475 8.310 -0.006 0.170 0.508 141 F N 3.815 123.667 119.950 -0.165 0.000 2.043 141 F HA -0.435 4.014 4.527 -0.130 0.000 0.297 141 F C 0.526 176.241 175.800 -0.141 0.000 1.121 141 F CA 4.182 62.090 58.000 -0.154 0.000 1.199 141 F CB -0.096 38.794 39.000 -0.184 0.000 0.968 141 F HN -0.827 7.550 8.300 0.129 0.000 0.478 142 R N -4.522 115.977 120.500 -0.002 0.000 2.241 142 R HA -0.413 3.808 4.340 -0.198 0.000 0.224 142 R C 1.327 177.536 176.300 -0.151 0.000 1.101 142 R CA 2.923 58.968 56.100 -0.090 0.000 0.995 142 R CB -0.812 29.512 30.300 0.039 0.000 0.870 142 R HN 0.113 8.519 8.270 0.227 0.000 0.463 143 E N 0.366 120.485 120.200 -0.134 0.000 2.110 143 E HA -0.109 4.293 4.350 -0.092 -0.108 0.193 143 E C 1.964 178.487 176.600 -0.129 0.000 0.950 143 E CA 1.632 57.969 56.400 -0.106 0.000 0.840 143 E CB 0.700 30.360 29.700 -0.066 0.000 0.809 143 E HN -0.583 7.526 8.360 -0.120 0.179 0.465 144 M N 2.903 122.412 119.600 -0.152 0.000 2.144 144 M HA -0.325 4.125 4.480 -0.050 0.000 0.260 144 M C 1.764 177.964 176.300 -0.166 0.000 1.067 144 M CA 2.700 57.926 55.300 -0.123 0.000 1.095 144 M CB -0.559 31.951 32.600 -0.149 0.000 1.365 144 M HN 0.428 8.512 8.290 -0.167 0.106 0.406 145 L N -3.410 117.625 121.223 -0.313 0.000 2.129 145 L HA -0.435 3.718 4.340 -0.312 0.000 0.212 145 L C 2.088 178.828 176.870 -0.217 0.000 1.087 145 L CA 2.634 57.268 54.840 -0.343 0.000 0.757 145 L CB -0.732 41.000 42.059 -0.545 0.000 0.896 145 L HN 0.148 8.125 8.230 -0.412 0.005 0.434 146 Q N -3.513 116.185 119.800 -0.170 0.000 2.444 146 Q HA -0.141 4.118 4.340 -0.135 0.000 0.206 146 Q C 0.840 176.772 176.000 -0.112 0.000 0.948 146 Q CA 2.009 57.735 55.803 -0.128 0.000 0.946 146 Q CB -0.188 28.489 28.738 -0.100 0.000 1.027 146 Q HN 0.262 8.260 8.270 -0.169 0.170 0.513 147 K N 0.163 120.502 120.400 -0.102 0.000 2.216 147 K HA 0.046 4.316 4.320 -0.083 0.000 0.207 147 K C 1.860 178.402 176.600 -0.098 0.000 1.041 147 K CA 1.772 58.012 56.287 -0.079 0.000 0.966 147 K CB 1.342 33.825 32.500 -0.029 0.000 0.955 147 K HN -0.169 7.821 8.250 -0.109 0.194 0.468 148 E N -2.042 118.114 120.200 -0.074 0.000 2.385 148 E HA -0.096 4.229 4.350 -0.040 0.000 0.194 148 E C 1.036 177.586 176.600 -0.082 0.000 1.013 148 E CA 1.306 57.678 56.400 -0.047 0.000 0.866 148 E CB 0.830 30.544 29.700 0.024 0.000 0.832 148 E HN -0.181 8.139 8.360 -0.067 0.000 0.500 149 L N -0.002 121.142 121.223 -0.132 0.000 3.168 149 L HA 0.303 4.580 4.340 -0.105 0.000 0.277 149 L C -0.920 175.835 176.870 -0.191 0.000 1.308 149 L CA -1.353 53.404 54.840 -0.138 0.000 0.976 149 L CB 0.234 42.215 42.059 -0.131 0.000 1.383 149 L HN -0.692 7.452 8.230 -0.144 0.000 0.572 150 N N -0.670 117.836 118.700 -0.322 0.000 2.409 150 N HA -0.233 4.384 4.740 -0.205 0.000 0.179 150 N C 0.422 175.763 175.510 -0.283 0.000 1.032 150 N CA 1.424 54.278 53.050 -0.327 0.000 0.898 150 N CB 0.173 38.449 38.487 -0.351 0.000 0.971 150 N HN -0.226 7.863 8.380 -0.394 0.055 0.441 151 H N -2.022 117.035 119.070 -0.021 0.000 2.512 151 H HA -0.052 4.496 4.556 -0.015 0.000 0.279 151 H C 0.833 176.150 175.328 -0.018 0.000 0.999 151 H CA 2.026 58.065 56.048 -0.016 0.000 1.283 151 H CB -0.281 29.475 29.762 -0.009 0.000 1.421 151 H HN 0.165 8.181 8.280 -0.439 0.000 0.554 152 M N -2.833 116.798 119.600 0.051 0.000 2.509 152 M HA -0.019 4.479 4.480 0.030 0.000 0.250 152 M C -0.626 175.667 176.300 -0.013 0.000 1.132 152 M CA 0.268 55.578 55.300 0.017 0.000 1.080 152 M CB 0.800 33.403 32.600 0.004 0.000 1.408 152 M HN -0.471 7.834 8.290 0.025 0.000 0.484 153 L N -0.258 120.944 121.223 -0.035 0.000 2.272 153 L HA 0.204 4.656 4.340 -0.042 -0.137 0.289 153 L C -1.220 175.630 176.870 -0.034 0.000 1.032 153 L CA -0.265 54.547 54.840 -0.047 0.000 0.810 153 L CB 0.234 42.246 42.059 -0.078 0.000 1.205 153 L HN -0.871 7.173 8.230 -0.046 0.158 0.422 154 S N 3.517 119.202 115.700 -0.025 0.000 3.324 154 S HA -0.024 4.432 4.470 -0.023 0.000 0.229 154 S C 0.811 175.400 174.600 -0.018 0.000 1.043 154 S CA 0.964 59.153 58.200 -0.018 0.000 1.107 154 S CB 1.335 64.531 63.200 -0.006 0.000 1.057 154 S HN 0.448 8.743 8.310 -0.025 0.000 0.418 155 D N 2.703 123.093 120.400 -0.016 0.000 2.276 155 D HA -0.274 4.358 4.640 -0.013 0.000 0.200 155 D C 1.097 177.385 176.300 -0.020 0.000 1.004 155 D CA 2.447 56.437 54.000 -0.016 0.000 0.898 155 D CB -0.499 40.292 40.800 -0.015 0.000 0.906 155 D HN 0.593 8.955 8.370 -0.014 0.000 0.457 156 T N -1.427 113.112 114.554 -0.025 0.000 10.012 156 T HA -0.320 4.008 4.350 -0.036 0.000 0.364 156 T C 0.839 175.521 174.700 -0.029 0.000 1.801 156 T CA 2.490 64.572 62.100 -0.029 0.000 2.812 156 T CB -1.271 67.582 68.868 -0.025 0.000 2.543 156 T HN 0.073 8.225 8.240 -0.028 0.072 1.030 157 G N 0.936 109.720 108.800 -0.025 0.000 2.440 157 G HA2 -0.412 3.534 3.960 -0.023 0.000 0.218 157 G HA3 -0.412 3.535 3.960 -0.022 0.000 0.218 157 G C 0.698 175.580 174.900 -0.030 0.000 1.154 157 G CA 2.015 47.100 45.100 -0.025 0.000 0.767 157 G HN -0.205 7.999 8.290 -0.022 0.073 0.552 158 N N -0.319 118.361 118.700 -0.034 0.000 2.094 158 N HA -0.323 4.393 4.740 -0.040 0.000 0.191 158 N C 1.809 177.288 175.510 -0.052 0.000 1.023 158 N CA 2.985 56.010 53.050 -0.042 0.000 0.857 158 N CB -0.378 38.082 38.487 -0.045 0.000 1.013 158 N HN 0.276 9.070 8.380 -0.030 -0.432 0.426 159 R N -0.096 120.371 120.500 -0.054 0.000 2.075 159 R HA -0.244 4.051 4.340 -0.076 0.000 0.232 159 R C 1.678 177.954 176.300 -0.040 0.000 1.126 159 R CA 2.972 59.037 56.100 -0.059 0.000 0.963 159 R CB -0.172 30.090 30.300 -0.063 0.000 0.858 159 R HN -0.120 8.043 8.270 -0.050 0.077 0.435 160 K N -1.415 118.965 120.400 -0.033 0.000 2.211 160 K HA -0.318 3.987 4.320 -0.024 0.000 0.204 160 K C 2.103 178.688 176.600 -0.026 0.000 1.047 160 K CA 2.945 59.216 56.287 -0.027 0.000 0.935 160 K CB -0.380 32.106 32.500 -0.024 0.000 0.728 160 K HN 0.035 8.265 8.250 -0.033 0.000 0.452 161 A N -2.921 119.881 122.820 -0.029 0.000 2.168 161 A HA -0.058 4.244 4.320 -0.031 0.000 0.215 161 A C 0.609 178.180 177.584 -0.021 0.000 1.152 161 A CA 1.651 53.670 52.037 -0.030 0.000 0.716 161 A CB -0.895 18.085 19.000 -0.035 0.000 0.794 161 A HN -0.069 7.955 8.150 -0.032 0.107 0.465 162 A N -1.159 121.659 122.820 -0.003 0.000 1.850 162 A HA -0.251 4.132 4.320 0.105 0.000 0.212 162 A C 1.864 179.471 177.584 0.038 0.000 1.208 162 A CA 1.995 54.071 52.037 0.065 0.000 0.609 162 A CB 0.003 19.042 19.000 0.065 0.000 0.860 162 A HN -0.228 7.729 8.150 -0.018 0.182 0.448 163 D N -0.876 119.531 120.400 0.012 0.000 2.182 163 D HA -0.346 4.298 4.640 0.007 0.000 0.201 163 D C 1.936 178.221 176.300 -0.025 0.000 0.986 163 D CA 4.161 58.158 54.000 -0.004 0.000 0.847 163 D CB -0.036 40.758 40.800 -0.011 0.000 0.942 163 D HN -0.420 7.951 8.370 0.001 0.000 0.467 164 K N -1.807 118.575 120.400 -0.030 0.000 2.152 164 K HA -0.247 4.241 4.320 -0.035 -0.189 0.206 164 K C 2.415 178.980 176.600 -0.059 0.000 1.048 164 K CA 2.635 58.898 56.287 -0.039 0.000 0.933 164 K CB -0.376 32.102 32.500 -0.037 0.000 0.721 164 K HN -0.372 7.863 8.250 -0.025 0.000 0.447 165 L N -1.484 119.692 121.223 -0.077 0.000 2.095 165 L HA -0.216 4.054 4.340 -0.116 0.000 0.204 165 L C 2.210 178.989 176.870 -0.152 0.000 1.080 165 L CA 2.203 56.966 54.840 -0.127 0.000 0.759 165 L CB -0.088 41.865 42.059 -0.178 0.000 0.914 165 L HN -0.275 7.771 8.230 -0.060 0.149 0.439 166 I N -0.879 119.611 120.570 -0.133 0.000 2.113 166 I HA -0.554 3.501 4.170 -0.190 0.000 0.242 166 I C 2.226 178.286 176.117 -0.096 0.000 1.064 166 I CA 3.008 64.231 61.300 -0.127 0.000 1.320 166 I CB -1.509 36.452 38.000 -0.065 0.000 1.028 166 I HN -0.526 7.625 8.210 -0.097 0.000 0.406 167 Q N -1.885 117.876 119.800 -0.066 0.000 2.119 167 Q HA -0.398 3.919 4.340 -0.038 0.000 0.201 167 Q C 2.156 178.126 176.000 -0.049 0.000 0.972 167 Q CA 3.022 58.797 55.803 -0.046 0.000 0.847 167 Q CB -0.714 28.004 28.738 -0.034 0.000 0.903 167 Q HN -0.314 7.920 8.270 -0.060 0.000 0.433 168 N N 0.418 119.081 118.700 -0.062 0.000 2.223 168 N HA -0.294 4.419 4.740 -0.045 0.000 0.185 168 N C 1.620 177.088 175.510 -0.070 0.000 1.016 168 N CA 2.899 55.912 53.050 -0.062 0.000 0.863 168 N CB -0.059 38.386 38.487 -0.070 0.000 0.983 168 N HN -0.755 7.583 8.380 -0.069 0.000 0.429 169 L N -2.001 119.159 121.223 -0.105 0.000 2.127 169 L HA 0.009 4.281 4.340 -0.113 0.000 0.203 169 L C 1.717 178.548 176.870 -0.064 0.000 1.080 169 L CA 2.132 56.892 54.840 -0.133 0.000 0.768 169 L CB -0.169 41.740 42.059 -0.250 0.000 0.924 169 L HN -0.236 7.786 8.230 -0.120 0.136 0.444 170 D N 0.602 120.974 120.400 -0.046 0.000 2.116 170 D HA -0.347 4.319 4.640 0.044 0.000 0.193 170 D C 2.318 178.636 176.300 0.029 0.000 0.998 170 D CA 3.855 57.860 54.000 0.008 0.000 0.836 170 D CB -0.142 40.654 40.800 -0.007 0.000 0.951 170 D HN 0.324 8.651 8.370 -0.072 0.000 0.449 171 A N -1.828 120.997 122.820 0.008 0.000 2.076 171 A HA -0.194 4.132 4.320 0.010 0.000 0.220 171 A C 1.204 178.802 177.584 0.024 0.000 1.160 171 A CA 2.468 54.512 52.037 0.010 0.000 0.653 171 A CB -0.445 18.553 19.000 -0.003 0.000 0.801 171 A HN -0.430 7.714 8.150 -0.010 0.000 0.455 172 N N -5.152 113.575 118.700 0.044 0.000 2.184 172 N HA 0.090 4.853 4.740 0.039 0.000 0.206 172 N C -1.392 174.191 175.510 0.121 0.000 1.151 172 N CA 0.400 53.487 53.050 0.062 0.000 0.878 172 N CB 2.040 40.556 38.487 0.048 0.000 1.014 172 N HN -0.510 7.717 8.380 0.044 0.180 0.512 173 H N 1.073 120.134 119.070 -0.016 0.000 3.275 173 H HA 0.152 4.705 4.556 -0.006 0.000 0.326 173 H C -0.408 174.917 175.328 -0.006 0.000 1.096 173 H CA 0.062 56.103 56.048 -0.012 0.000 1.579 173 H CB 1.971 31.719 29.762 -0.025 0.000 1.834 173 H HN -0.502 7.755 8.280 0.137 0.105 0.510 174 D N 7.465 127.763 120.400 -0.171 0.000 2.315 174 D HA -0.241 4.372 4.640 -0.046 0.000 0.211 174 D C 0.630 176.858 176.300 -0.119 0.000 0.977 174 D CA 1.118 55.043 54.000 -0.125 0.000 0.894 174 D CB 0.391 41.115 40.800 -0.126 0.000 0.910 174 D HN 0.486 8.742 8.370 -0.190 0.000 0.490 175 G N -2.037 106.600 108.800 -0.270 0.000 2.141 175 G HA2 -0.307 3.785 3.960 0.220 0.000 0.195 175 G HA3 -0.307 3.676 3.960 0.038 0.000 0.195 175 G C -0.823 174.015 174.900 -0.103 0.000 1.012 175 G CA -0.080 44.990 45.100 -0.049 0.000 0.696 175 G HN -0.432 7.319 8.290 -0.763 0.081 0.508 176 R N -0.210 120.101 120.500 -0.316 0.000 2.878 176 R HA -0.039 4.287 4.340 -0.024 0.000 0.239 176 R C 0.393 176.710 176.300 0.028 0.000 1.515 176 R CA -1.485 54.539 56.100 -0.127 0.000 1.210 176 R CB -1.993 28.228 30.300 -0.131 0.000 1.209 176 R HN -0.088 7.790 8.270 -0.653 0.000 0.610 177 I N 3.624 124.316 120.570 0.204 0.000 2.683 177 I HA -0.181 4.289 4.170 0.499 0.000 0.286 177 I C 0.622 176.903 176.117 0.273 0.000 1.175 177 I CA 1.078 62.576 61.300 0.331 0.000 1.429 177 I CB 0.256 38.427 38.000 0.286 0.000 1.371 177 I HN -0.122 8.182 8.210 0.156 0.000 0.569 178 S N 5.801 121.671 115.700 0.283 0.000 2.646 178 S HA 0.107 4.720 4.470 0.238 0.000 0.276 178 S C 0.275 175.062 174.600 0.313 0.000 1.222 178 S CA -1.117 57.232 58.200 0.248 0.000 1.014 178 S CB 1.236 64.550 63.200 0.191 0.000 0.991 178 S HN -0.321 8.159 8.310 0.284 0.000 0.533 179 F N 3.815 123.915 119.950 0.250 0.000 2.171 179 F HA -0.323 4.520 4.527 0.528 0.000 0.300 179 F C 0.484 176.521 175.800 0.395 0.000 1.090 179 F CA 2.811 61.032 58.000 0.367 0.000 1.293 179 F CB 0.064 39.225 39.000 0.269 0.000 1.013 179 F HN 0.506 9.057 8.300 0.419 0.000 0.486 180 D N -4.190 116.275 120.400 0.108 0.000 2.263 180 D HA -0.325 4.340 4.640 0.043 0.000 0.208 180 D C 2.170 178.444 176.300 -0.044 0.000 0.971 180 D CA 2.826 56.854 54.000 0.047 0.000 0.867 180 D CB -1.380 39.488 40.800 0.113 0.000 0.929 180 D HN 0.497 9.024 8.370 0.262 0.000 0.492 181 E N 0.713 120.859 120.200 -0.089 0.000 2.017 181 E HA -0.375 3.846 4.350 -0.215 0.000 0.193 181 E C 1.621 177.976 176.600 -0.408 0.000 0.997 181 E CA 3.355 59.619 56.400 -0.227 0.000 0.804 181 E CB -0.248 29.322 29.700 -0.217 0.000 0.757 181 E HN -0.617 7.573 8.360 -0.002 0.168 0.448 182 Y N 0.017 119.893 120.300 -0.706 0.000 2.114 182 Y HA -0.348 3.668 4.550 -0.890 0.000 0.282 182 Y C 1.457 177.054 175.900 -0.506 0.000 1.165 182 Y CA 3.326 60.901 58.100 -0.876 0.000 1.148 182 Y CB -0.192 37.209 38.460 -1.765 0.000 0.972 182 Y HN -0.450 7.538 8.280 -0.487 0.000 0.504 183 W N -1.793 119.270 121.300 -0.395 0.000 2.355 183 W HA -0.443 4.132 4.660 -0.141 0.000 0.309 183 W C 1.862 178.240 176.519 -0.236 0.000 1.206 183 W CA 4.262 61.468 57.345 -0.231 0.000 1.284 183 W CB 0.060 29.427 29.460 -0.155 0.000 1.145 183 W HN -0.597 7.492 8.180 -0.152 0.000 0.502 184 T N 0.388 114.882 114.554 -0.099 0.000 2.995 184 T HA -0.296 4.009 4.350 -0.075 0.000 0.269 184 T C 1.897 176.419 174.700 -0.298 0.000 1.091 184 T CA 3.751 65.768 62.100 -0.138 0.000 1.128 184 T CB -0.209 68.621 68.868 -0.063 0.000 0.891 184 T HN -0.232 7.974 8.240 -0.056 0.000 0.492 185 L N 0.170 121.094 121.223 -0.498 0.000 2.056 185 L HA -0.333 3.726 4.340 -0.469 0.000 0.207 185 L C 2.040 178.696 176.870 -0.358 0.000 1.078 185 L CA 2.921 57.384 54.840 -0.629 0.000 0.749 185 L CB -0.287 40.911 42.059 -1.436 0.000 0.901 185 L HN -0.156 7.656 8.230 -0.557 0.084 0.433 186 I N -0.765 119.563 120.570 -0.404 0.000 2.264 186 I HA -0.392 3.704 4.170 -0.123 0.000 0.248 186 I C 2.148 178.099 176.117 -0.278 0.000 1.111 186 I CA 2.392 63.502 61.300 -0.318 0.000 1.382 186 I CB -1.677 35.997 38.000 -0.543 0.000 1.060 186 I HN 0.328 8.165 8.210 -0.622 0.000 0.418 187 G N -2.076 106.541 108.800 -0.305 0.000 2.509 187 G HA2 -0.239 3.611 3.960 -0.184 0.000 0.218 187 G HA3 -0.239 3.620 3.960 -0.169 0.000 0.218 187 G C 0.304 175.127 174.900 -0.129 0.000 1.124 187 G CA 1.604 46.587 45.100 -0.195 0.000 0.776 187 G HN -0.431 7.616 8.290 -0.379 0.016 0.547 188 G N -0.788 107.934 108.800 -0.130 0.000 2.551 188 G HA2 0.048 3.960 3.960 -0.080 0.000 0.216 188 G HA3 0.048 3.948 3.960 -0.099 0.000 0.216 188 G C 0.358 175.216 174.900 -0.069 0.000 1.137 188 G CA 0.470 45.515 45.100 -0.092 0.000 0.798 188 G HN -0.369 7.660 8.290 -0.165 0.162 0.536 189 I N -0.575 119.952 120.570 -0.072 0.000 2.628 189 I HA 0.014 4.150 4.170 -0.056 0.000 0.255 189 I C 0.518 176.592 176.117 -0.071 0.000 1.119 189 I CA 0.709 61.968 61.300 -0.068 0.000 1.448 189 I CB 0.743 38.694 38.000 -0.082 0.000 1.133 189 I HN -0.807 7.321 8.210 -0.088 0.029 0.438 190 T N 2.367 116.867 114.554 -0.090 0.000 3.474 190 T HA -0.045 4.268 4.350 -0.061 0.000 0.270 190 T C -0.601 174.065 174.700 -0.057 0.000 1.079 190 T CA 1.612 63.665 62.100 -0.078 0.000 1.110 190 T CB -1.688 67.116 68.868 -0.107 0.000 1.087 190 T HN -0.141 8.030 8.240 -0.115 0.000 0.784 191 G N 4.034 112.810 108.800 -0.039 0.000 4.170 191 G HA2 0.205 4.151 3.960 -0.023 0.000 0.143 191 G HA3 0.205 4.145 3.960 -0.033 0.000 0.143 191 G C -2.060 172.830 174.900 -0.016 0.000 1.261 191 G CA 1.545 46.629 45.100 -0.028 0.000 1.043 191 G HN -0.223 8.011 8.290 -0.038 0.033 0.382 192 P HA -0.090 4.325 4.420 -0.008 0.000 0.216 192 P C 1.405 178.701 177.300 -0.005 0.000 1.153 192 P CA 2.263 65.357 63.100 -0.011 0.000 0.848 192 P CB -0.030 31.661 31.700 -0.016 0.000 0.787 193 I N -7.377 113.187 120.570 -0.009 0.000 3.111 193 I HA -0.195 3.977 4.170 0.003 0.000 0.272 193 I C 0.946 177.069 176.117 0.009 0.000 1.268 193 I CA 0.596 61.895 61.300 -0.002 0.000 1.467 193 I CB -1.201 36.794 38.000 -0.008 0.000 1.087 193 I HN -0.165 8.035 8.210 -0.017 0.000 0.467 194 A N 2.527 125.350 122.820 0.006 0.000 1.865 194 A HA -0.400 3.930 4.320 0.017 0.000 0.217 194 A C 1.737 179.350 177.584 0.048 0.000 1.191 194 A CA 3.406 55.453 52.037 0.017 0.000 0.623 194 A CB -0.418 18.584 19.000 0.003 0.000 0.826 194 A HN -0.580 7.367 8.150 -0.003 0.201 0.444 195 K N -2.130 118.300 120.400 0.050 0.000 2.044 195 K HA -0.390 4.012 4.320 0.137 0.000 0.210 195 K C 1.839 178.492 176.600 0.089 0.000 1.049 195 K CA 2.945 59.286 56.287 0.090 0.000 0.927 195 K CB -0.894 31.646 32.500 0.066 0.000 0.713 195 K HN -0.569 7.699 8.250 0.031 0.000 0.443 196 L N 0.383 121.633 121.223 0.046 0.000 2.079 196 L HA -0.308 4.162 4.340 0.016 -0.121 0.210 196 L C 2.143 179.030 176.870 0.029 0.000 1.081 196 L CA 2.538 57.393 54.840 0.026 0.000 0.752 196 L CB -0.078 41.989 42.059 0.014 0.000 0.896 196 L HN -0.552 7.699 8.230 0.035 0.000 0.433 197 I N -1.294 119.304 120.570 0.046 0.000 2.076 197 I HA -0.669 3.523 4.170 0.036 0.000 0.237 197 I C 1.819 177.984 176.117 0.081 0.000 1.059 197 I CA 4.698 66.031 61.300 0.054 0.000 1.317 197 I CB -0.196 37.838 38.000 0.056 0.000 1.037 197 I HN 0.280 8.517 8.210 0.044 0.000 0.398 198 H N -0.888 118.187 119.070 0.008 0.000 2.457 198 H HA -0.356 4.207 4.556 0.013 0.000 0.297 198 H C 1.584 176.917 175.328 0.008 0.000 1.092 198 H CA 3.216 59.270 56.048 0.010 0.000 1.309 198 H CB -0.009 29.759 29.762 0.011 0.000 1.382 198 H HN -0.610 7.792 8.280 0.202 0.000 0.535 199 E N -2.807 117.311 120.200 -0.136 0.000 2.299 199 E HA -0.116 4.044 4.350 -0.316 0.000 0.193 199 E C 1.575 178.113 176.600 -0.105 0.000 0.998 199 E CA 1.796 58.089 56.400 -0.179 0.000 0.851 199 E CB 0.242 29.893 29.700 -0.082 0.000 0.795 199 E HN -0.282 7.962 8.360 0.006 0.120 0.492 200 Q N -0.568 119.200 119.800 -0.053 0.000 2.096 200 Q HA -0.178 4.142 4.340 -0.033 0.000 0.197 200 Q C 2.145 178.126 176.000 -0.033 0.000 0.964 200 Q CA 2.435 58.219 55.803 -0.032 0.000 0.838 200 Q CB -0.040 28.693 28.738 -0.009 0.000 0.906 200 Q HN -0.393 7.737 8.270 -0.030 0.122 0.444 201 E N -2.680 117.503 120.200 -0.028 0.000 2.516 201 E HA -0.101 4.243 4.350 -0.011 0.000 0.199 201 E C 0.124 176.703 176.600 -0.034 0.000 1.069 201 E CA 0.932 57.322 56.400 -0.017 0.000 0.876 201 E CB -0.764 28.942 29.700 0.011 0.000 0.843 201 E HN -0.485 7.864 8.360 -0.019 0.000 0.530 202 Q N -2.613 117.147 119.800 -0.068 0.000 2.631 202 Q HA 0.152 4.460 4.340 -0.054 0.000 0.220 202 Q C 0.447 176.411 176.000 -0.060 0.000 0.819 202 Q CA 0.893 56.650 55.803 -0.077 0.000 0.914 202 Q CB 1.783 30.434 28.738 -0.145 0.000 1.248 202 Q HN -0.664 7.438 8.270 -0.080 0.120 0.629 203 Q N -4.355 115.404 119.800 -0.068 0.000 2.264 203 Q HA -0.383 4.003 4.340 -0.052 -0.077 0.207 203 Q C -0.311 175.665 176.000 -0.039 0.000 0.702 203 Q CA 1.835 57.609 55.803 -0.048 0.000 1.411 203 Q CB -2.066 26.652 28.738 -0.034 0.000 1.717 203 Q HN 0.474 8.589 8.270 -0.094 0.099 0.683 204 S N -0.481 115.194 115.700 -0.042 0.000 2.557 204 S HA 0.168 4.624 4.470 -0.024 0.000 0.223 204 S C -0.233 174.350 174.600 -0.028 0.000 0.969 204 S CA 1.328 59.511 58.200 -0.030 0.000 0.927 204 S CB 0.591 63.776 63.200 -0.026 0.000 0.806 204 S HN -0.529 7.608 8.310 -0.051 0.142 0.489 205 S N -0.826 114.853 115.700 -0.035 0.000 2.745 205 S HA 0.182 4.640 4.470 -0.020 0.000 0.232 205 S C -0.845 173.737 174.600 -0.030 0.000 0.804 205 S CA 0.120 58.303 58.200 -0.029 0.000 1.071 205 S CB -0.542 62.641 63.200 -0.027 0.000 1.480 205 S HN -0.369 7.845 8.310 -0.045 0.069 0.467 206 S N 0.000 115.683 115.700 -0.029 0.000 2.498 206 S HA 0.000 4.455 4.470 -0.025 0.000 0.327 206 S CA 0.000 58.185 58.200 -0.024 0.000 1.107 206 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 206 S HN 0.000 8.294 8.310 -0.027 0.000 0.517