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 2kh9_1_A DATA FIRST_RESID 114 DATA SEQUENCE MTECTLWMTN FPPSYTQRNI RDLLQDINVV ALSIRLPSLR FNTSRRFAYI DATA SEQUENCE DVTSKEDARY CVEKLNGLKI EGYTLVTKVS NPLELE 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 114 M HA 0.000 4.469 4.480 -0.019 0.000 0.227 114 M C 0.000 176.290 176.300 -0.016 0.000 1.140 114 M CA 0.000 55.291 55.300 -0.016 0.000 0.988 114 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 115 T N -2.966 111.577 114.554 -0.018 0.000 3.131 115 T HA 0.016 4.354 4.350 -0.019 0.000 0.283 115 T C -0.192 174.491 174.700 -0.028 0.000 0.906 115 T CA 0.524 62.613 62.100 -0.018 0.000 0.882 115 T CB 0.800 69.662 68.868 -0.010 0.000 1.208 115 T HN -0.332 7.897 8.240 -0.018 0.000 0.561 116 E N 1.584 121.762 120.200 -0.037 0.000 2.950 116 E HA 0.100 4.411 4.350 -0.064 0.000 0.234 116 E C -1.353 175.202 176.600 -0.076 0.000 0.936 116 E CA -1.002 55.361 56.400 -0.062 0.000 1.114 116 E CB 2.004 31.666 29.700 -0.064 0.000 1.555 116 E HN -0.480 7.861 8.360 -0.031 0.000 0.488 117 C N -7.827 111.405 119.300 -0.113 0.000 4.992 117 C HA 0.126 4.536 4.460 -0.083 0.000 0.314 117 C C -1.215 173.684 174.990 -0.152 0.000 2.095 117 C CA 0.118 59.073 59.018 -0.105 0.000 1.770 117 C CB 1.774 29.467 27.740 -0.078 0.000 1.720 117 C HN -0.033 8.105 8.230 -0.152 0.000 0.450 118 T N 3.020 117.430 114.554 -0.239 0.000 2.749 118 T HA 0.620 5.023 4.350 -0.224 -0.187 0.287 118 T C -0.245 174.138 174.700 -0.529 0.000 0.970 118 T CA -1.224 60.681 62.100 -0.323 0.000 0.980 118 T CB 1.008 69.664 68.868 -0.352 0.000 0.924 118 T HN -0.460 7.629 8.240 -0.252 0.000 0.456 119 L N 6.160 127.156 121.223 -0.377 0.000 2.399 119 L HA 0.254 4.297 4.340 -0.621 -0.075 0.265 119 L C -0.740 175.972 176.870 -0.264 0.000 1.089 119 L CA -0.357 54.242 54.840 -0.403 0.000 0.802 119 L CB 2.356 44.322 42.059 -0.156 0.000 1.180 119 L HN 0.944 9.034 8.230 -0.233 0.000 0.454 120 W N -1.915 119.476 121.300 0.152 0.000 2.600 120 W HA 0.509 5.564 4.660 0.428 -0.138 0.325 120 W C -1.897 174.710 176.519 0.147 0.000 1.034 120 W CA -2.568 54.945 57.345 0.280 0.000 1.226 120 W CB 0.626 30.296 29.460 0.350 0.000 1.379 120 W HN 1.166 9.165 8.180 -0.105 0.118 0.466 121 M N 5.475 125.261 119.600 0.311 0.000 2.227 121 M HA 0.579 5.241 4.480 0.096 -0.124 0.335 121 M C -1.689 174.808 176.300 0.328 0.000 1.053 121 M CA -1.266 54.111 55.300 0.129 0.000 0.973 121 M CB 3.095 35.602 32.600 -0.155 0.000 1.623 121 M HN 1.078 9.434 8.290 0.303 0.116 0.434 122 T N 6.132 120.896 114.554 0.349 0.000 2.900 122 T HA 0.369 5.029 4.350 0.517 0.000 0.303 122 T C -1.801 173.149 174.700 0.417 0.000 1.142 122 T CA -1.501 60.847 62.100 0.413 0.000 1.007 122 T CB 3.397 72.406 68.868 0.234 0.000 1.156 122 T HN 0.020 8.397 8.240 0.227 0.000 0.490 123 N N 2.156 120.992 118.700 0.225 0.000 2.570 123 N HA -0.486 4.175 4.740 -0.131 0.000 0.293 123 N C -2.312 173.346 175.510 0.246 0.000 1.522 123 N CA 1.251 54.345 53.050 0.074 0.000 0.908 123 N CB 0.394 38.934 38.487 0.089 0.000 1.002 123 N HN 0.399 8.862 8.380 0.139 0.000 0.474 124 F N -3.160 116.759 119.950 -0.052 0.000 2.689 124 F HA 0.316 4.897 4.527 0.091 0.000 0.314 124 F C -3.101 172.696 175.800 -0.005 0.000 1.061 124 F CA -2.238 55.779 58.000 0.028 0.000 1.013 124 F CB 0.575 39.608 39.000 0.055 0.000 1.256 124 F HN -0.408 7.645 8.300 -0.413 0.000 0.480 125 P HA 0.334 4.672 4.420 -0.137 0.000 0.269 125 P C -1.427 175.989 177.300 0.193 0.000 1.215 125 P CA -1.467 61.666 63.100 0.055 0.000 0.780 125 P CB 0.310 32.106 31.700 0.161 0.000 0.898 126 P HA -0.020 4.660 4.420 0.274 -0.095 0.251 126 P C 0.214 177.605 177.300 0.151 0.000 1.251 126 P CA 0.050 63.237 63.100 0.144 0.000 0.763 126 P CB -0.526 31.193 31.700 0.031 0.000 1.067 127 S N -1.730 114.023 115.700 0.088 0.000 2.392 127 S HA -0.236 4.181 4.470 -0.088 0.000 0.232 127 S C 0.450 174.920 174.600 -0.216 0.000 1.041 127 S CA 2.196 60.322 58.200 -0.125 0.000 1.026 127 S CB 0.132 63.169 63.200 -0.272 0.000 0.845 127 S HN 0.089 8.375 8.310 0.121 0.097 0.465 128 Y N -0.509 119.884 120.300 0.155 0.000 2.404 128 Y HA 0.051 4.609 4.550 0.014 0.000 0.344 128 Y C -1.130 174.860 175.900 0.150 0.000 0.995 128 Y CA -0.095 58.048 58.100 0.071 0.000 1.201 128 Y CB 0.032 38.408 38.460 -0.140 0.000 1.151 128 Y HN -0.868 7.599 8.280 0.298 -0.009 0.517 129 T N 1.603 116.262 114.554 0.176 0.000 2.724 129 T HA 0.346 4.806 4.350 0.184 0.000 0.274 129 T C 0.639 175.390 174.700 0.084 0.000 0.984 129 T CA -3.427 58.752 62.100 0.132 0.000 1.024 129 T CB 1.651 70.563 68.868 0.073 0.000 1.320 129 T HN -0.102 8.207 8.240 0.115 0.000 0.555 130 Q N 0.420 120.251 119.800 0.051 0.000 2.020 130 Q HA -0.315 4.040 4.340 0.025 0.000 0.202 130 Q C 1.889 177.900 176.000 0.019 0.000 0.982 130 Q CA 3.942 59.761 55.803 0.026 0.000 0.838 130 Q CB -0.240 28.505 28.738 0.011 0.000 0.899 130 Q HN 0.676 8.974 8.270 0.046 0.000 0.423 131 R N -1.383 119.126 120.500 0.016 0.000 2.115 131 R HA -0.335 4.008 4.340 0.005 0.000 0.226 131 R C 1.442 177.749 176.300 0.011 0.000 1.100 131 R CA 3.151 59.257 56.100 0.009 0.000 0.980 131 R CB -0.681 29.621 30.300 0.003 0.000 0.875 131 R HN -0.045 8.235 8.270 0.016 0.000 0.445 132 N N 0.626 119.337 118.700 0.018 0.000 2.250 132 N HA -0.176 4.564 4.740 0.001 0.000 0.181 132 N C 1.889 177.428 175.510 0.048 0.000 1.017 132 N CA 2.426 55.484 53.050 0.014 0.000 0.866 132 N CB -0.638 37.837 38.487 -0.020 0.000 0.985 132 N HN -0.695 7.701 8.380 0.026 0.000 0.429 133 I N 1.759 122.374 120.570 0.074 0.000 2.361 133 I HA -0.469 3.775 4.170 0.123 0.000 0.251 133 I C 1.158 177.284 176.117 0.015 0.000 1.133 133 I CA 3.559 64.898 61.300 0.066 0.000 1.413 133 I CB 0.102 38.112 38.000 0.018 0.000 1.073 133 I HN 0.474 8.621 8.210 0.069 0.104 0.424 134 R N -0.738 119.768 120.500 0.010 0.000 2.119 134 R HA -0.337 3.998 4.340 -0.008 0.000 0.222 134 R C 1.806 178.106 176.300 -0.001 0.000 1.088 134 R CA 3.776 59.875 56.100 -0.001 0.000 0.984 134 R CB -0.421 29.878 30.300 -0.001 0.000 0.884 134 R HN -0.457 7.699 8.270 0.017 0.124 0.447 135 D N 0.255 120.657 120.400 0.003 0.000 2.103 135 D HA -0.224 4.598 4.640 -0.003 -0.183 0.199 135 D C 2.225 178.522 176.300 -0.004 0.000 0.978 135 D CA 3.962 57.962 54.000 -0.001 0.000 0.829 135 D CB 0.213 41.011 40.800 -0.003 0.000 0.981 135 D HN -0.130 8.046 8.370 0.008 0.199 0.464 136 L N -0.526 120.699 121.223 0.004 0.000 2.046 136 L HA -0.310 4.022 4.340 -0.013 0.000 0.208 136 L C 1.343 178.193 176.870 -0.033 0.000 1.077 136 L CA 3.620 58.458 54.840 -0.004 0.000 0.747 136 L CB 0.044 42.129 42.059 0.043 0.000 0.896 136 L HN 0.337 8.458 8.230 0.017 0.119 0.432 137 L N -4.478 116.730 121.223 -0.025 0.000 2.109 137 L HA -0.325 3.984 4.340 -0.052 0.000 0.207 137 L C 1.186 178.047 176.870 -0.016 0.000 1.086 137 L CA 2.857 57.677 54.840 -0.033 0.000 0.760 137 L CB 0.295 42.336 42.059 -0.031 0.000 0.910 137 L HN -0.030 7.988 8.230 -0.011 0.205 0.437 138 Q N -3.970 115.825 119.800 -0.009 0.000 2.311 138 Q HA -0.239 4.260 4.340 0.006 -0.155 0.203 138 Q C 1.571 177.575 176.000 0.006 0.000 0.954 138 Q CA 2.162 57.965 55.803 0.001 0.000 0.885 138 Q CB 0.588 29.326 28.738 0.000 0.000 0.963 138 Q HN 0.117 8.247 8.270 -0.009 0.134 0.471 139 D N -0.457 119.941 120.400 -0.003 0.000 2.725 139 D HA -0.048 4.599 4.640 0.013 0.000 0.269 139 D C 1.513 177.810 176.300 -0.005 0.000 1.018 139 D CA 1.395 55.396 54.000 0.001 0.000 0.956 139 D CB 0.838 41.636 40.800 -0.003 0.000 1.141 139 D HN -0.150 8.213 8.370 -0.012 0.000 0.478 140 I N -2.404 118.138 120.570 -0.046 0.000 2.394 140 I HA -0.315 3.800 4.170 -0.091 0.000 0.251 140 I C 0.161 176.188 176.117 -0.151 0.000 1.136 140 I CA 2.268 63.495 61.300 -0.120 0.000 1.425 140 I CB 0.538 38.434 38.000 -0.174 0.000 1.079 140 I HN -0.463 7.721 8.210 -0.043 0.000 0.425 141 N N -5.140 113.524 118.700 -0.059 0.000 2.159 141 N HA 0.061 4.897 4.740 0.160 0.000 0.217 141 N C -1.818 173.752 175.510 0.099 0.000 1.223 141 N CA -0.959 52.121 53.050 0.051 0.000 0.896 141 N CB 2.459 40.944 38.487 -0.004 0.000 1.064 141 N HN -0.540 7.715 8.380 -0.057 0.090 0.518 142 V N -3.169 116.780 119.914 0.059 0.000 3.346 142 V HA -0.399 3.896 4.120 0.035 -0.154 0.477 142 V C -0.588 175.519 176.094 0.021 0.000 0.682 142 V CA 0.186 62.512 62.300 0.043 0.000 2.016 142 V CB -0.978 30.876 31.823 0.052 0.000 2.468 142 V HN -0.302 7.891 8.190 0.040 0.021 0.500 143 V N -2.415 117.505 119.914 0.011 0.000 3.489 143 V HA -0.456 3.664 4.120 0.000 0.000 0.291 143 V C -0.876 175.216 176.094 -0.004 0.000 1.655 143 V CA 1.260 63.561 62.300 0.002 0.000 1.642 143 V CB -1.218 30.605 31.823 0.000 0.000 1.010 143 V HN -0.257 7.908 8.190 0.012 0.032 0.387 144 A N 6.392 129.207 122.820 -0.009 0.000 2.302 144 A HA 0.158 4.563 4.320 -0.018 -0.095 0.295 144 A C -0.087 177.488 177.584 -0.014 0.000 1.235 144 A CA -1.304 50.724 52.037 -0.015 0.000 0.876 144 A CB 0.562 19.551 19.000 -0.019 0.000 1.133 144 A HN 0.146 8.292 8.150 -0.007 0.000 0.533 145 L N 2.633 123.845 121.223 -0.018 0.000 2.012 145 L HA -0.266 4.066 4.340 -0.013 0.000 0.210 145 L C 0.590 177.451 176.870 -0.014 0.000 1.073 145 L CA 2.322 57.152 54.840 -0.016 0.000 0.748 145 L CB 0.351 42.398 42.059 -0.021 0.000 0.891 145 L HN 0.400 8.530 8.230 -0.022 0.087 0.431 146 S N -5.102 110.589 115.700 -0.016 0.000 2.592 146 S HA 0.137 4.601 4.470 -0.009 0.000 0.275 146 S C -1.391 173.206 174.600 -0.006 0.000 1.169 146 S CA -0.682 57.512 58.200 -0.010 0.000 0.958 146 S CB 2.259 65.454 63.200 -0.009 0.000 1.095 146 S HN -0.848 7.450 8.310 -0.021 0.000 0.471 147 I N 2.413 122.980 120.570 -0.004 0.000 2.330 147 I HA 0.425 4.743 4.170 0.004 -0.145 0.289 147 I C -0.823 175.294 176.117 -0.000 0.000 1.001 147 I CA -1.668 59.630 61.300 -0.002 0.000 1.193 147 I CB 1.987 39.981 38.000 -0.010 0.000 1.345 147 I HN 0.109 8.315 8.210 -0.005 0.000 0.461 148 R N 8.170 128.683 120.500 0.021 0.000 2.210 148 R HA 0.278 4.623 4.340 0.008 0.000 0.338 148 R C -1.131 175.103 176.300 -0.110 0.000 1.062 148 R CA -2.021 54.089 56.100 0.016 0.000 0.902 148 R CB -0.786 29.622 30.300 0.181 0.000 1.050 148 R HN 1.161 9.335 8.270 0.050 0.126 0.461 149 L N 1.894 123.051 121.223 -0.111 0.000 2.314 149 L HA 0.698 4.889 4.340 -0.249 0.000 0.275 149 L C -1.008 175.742 176.870 -0.199 0.000 1.068 149 L CA -2.651 52.088 54.840 -0.169 0.000 0.894 149 L CB -0.424 41.585 42.059 -0.084 0.000 1.275 149 L HN 0.332 8.523 8.230 -0.065 0.000 0.432 150 P HA 0.107 4.456 4.420 -0.117 0.000 0.220 150 P C -0.264 176.950 177.300 -0.143 0.000 1.154 150 P CA 0.804 63.766 63.100 -0.231 0.000 0.830 150 P CB 1.066 32.576 31.700 -0.316 0.000 0.803 151 S N -1.212 114.403 115.700 -0.141 0.000 2.730 151 S HA 0.136 4.686 4.470 0.133 0.000 0.284 151 S C -0.478 174.128 174.600 0.010 0.000 1.153 151 S CA -0.078 58.197 58.200 0.125 0.000 0.995 151 S CB 1.399 64.854 63.200 0.424 0.000 1.058 151 S HN -0.886 7.189 8.310 -0.392 0.000 0.552 152 L N -4.383 116.900 121.223 0.100 0.000 3.016 152 L HA -0.263 4.363 4.340 0.108 -0.221 0.451 152 L C -0.282 176.566 176.870 -0.037 0.000 0.759 152 L CA 1.233 56.099 54.840 0.044 0.000 2.420 152 L CB -1.189 40.868 42.059 -0.004 0.000 1.202 152 L HN 0.786 9.205 8.230 0.315 0.000 0.573 153 R N 0.443 120.811 120.500 -0.220 0.000 2.066 153 R HA -0.205 4.041 4.340 -0.158 0.000 0.224 153 R C 1.428 177.603 176.300 -0.208 0.000 1.122 153 R CA 2.152 58.080 56.100 -0.286 0.000 0.974 153 R CB -0.488 29.556 30.300 -0.426 0.000 0.871 153 R HN 0.123 8.115 8.270 -0.337 0.076 0.435 154 F N -2.927 117.026 119.950 0.005 0.000 2.102 154 F HA -0.130 4.399 4.527 0.004 0.000 0.298 154 F C 0.484 176.281 175.800 -0.005 0.000 1.105 154 F CA 1.041 59.043 58.000 0.003 0.000 1.239 154 F CB -0.139 38.864 39.000 0.006 0.000 0.991 154 F HN -0.159 7.468 8.300 -1.121 0.000 0.474 155 N N -5.936 112.939 118.700 0.291 0.000 3.413 155 N HA -0.020 4.773 4.740 0.089 0.000 0.273 155 N C -1.060 174.523 175.510 0.122 0.000 1.458 155 N CA -0.032 53.102 53.050 0.141 0.000 0.860 155 N CB 0.383 38.930 38.487 0.099 0.000 1.556 155 N HN -0.870 7.771 8.380 0.436 0.000 0.475 156 T N 0.723 115.306 114.554 0.049 0.000 3.400 156 T HA -0.003 4.354 4.350 0.012 0.000 0.254 156 T C -0.948 173.740 174.700 -0.021 0.000 1.153 156 T CA -0.005 62.099 62.100 0.007 0.000 1.012 156 T CB -0.480 68.375 68.868 -0.021 0.000 0.994 156 T HN 0.085 8.346 8.240 0.034 0.000 0.555 157 S N 0.640 116.352 115.700 0.019 0.000 2.499 157 S HA 0.117 4.535 4.470 -0.085 0.000 0.279 157 S C -0.599 173.993 174.600 -0.013 0.000 1.219 157 S CA -0.071 58.104 58.200 -0.041 0.000 1.062 157 S CB 0.557 63.711 63.200 -0.076 0.000 0.978 157 S HN -0.516 7.693 8.310 0.081 0.149 0.489 158 R N 2.845 123.304 120.500 -0.069 0.000 3.322 158 R HA -0.357 3.941 4.340 -0.071 0.000 0.266 158 R C 0.249 176.619 176.300 0.116 0.000 1.072 158 R CA 0.515 56.610 56.100 -0.008 0.000 0.715 158 R CB -1.308 28.987 30.300 -0.008 0.000 1.199 158 R HN 0.840 9.037 8.270 -0.122 0.000 0.421 159 R N -2.669 117.775 120.500 -0.093 0.000 2.417 159 R HA -0.362 3.932 4.340 -0.077 0.000 0.220 159 R C -0.464 175.806 176.300 -0.050 0.000 1.128 159 R CA 1.135 57.115 56.100 -0.199 0.000 1.048 159 R CB -0.697 29.229 30.300 -0.623 0.000 0.835 159 R HN 0.305 8.456 8.270 -0.198 0.000 0.483 160 F N -2.149 117.757 119.950 -0.073 0.000 2.647 160 F HA -0.167 4.712 4.527 0.346 -0.144 0.363 160 F C -1.955 173.842 175.800 -0.004 0.000 1.130 160 F CA -0.410 57.641 58.000 0.086 0.000 1.351 160 F CB -0.120 38.883 39.000 0.006 0.000 1.026 160 F HN -0.759 7.643 8.300 0.321 0.090 0.607 161 A N 1.833 124.499 122.820 -0.257 0.000 2.530 161 A HA 0.824 4.791 4.320 -0.789 -0.121 0.288 161 A C -2.145 175.195 177.584 -0.407 0.000 1.172 161 A CA -1.565 50.189 52.037 -0.472 0.000 0.733 161 A CB 3.987 22.920 19.000 -0.111 0.000 1.320 161 A HN 0.768 8.866 8.150 0.111 0.118 0.419 162 Y N -4.209 116.053 120.300 -0.063 0.000 2.406 162 Y HA 0.758 5.498 4.550 0.023 -0.176 0.340 162 Y C -1.274 174.584 175.900 -0.070 0.000 0.975 162 Y CA -2.171 55.914 58.100 -0.026 0.000 1.056 162 Y CB 2.984 41.439 38.460 -0.008 0.000 1.210 162 Y HN 0.357 8.432 8.280 -0.178 0.098 0.448 163 I N 0.505 121.109 120.570 0.057 0.000 2.646 163 I HA 0.423 4.710 4.170 0.004 -0.115 0.299 163 I C -1.499 174.587 176.117 -0.052 0.000 1.036 163 I CA -1.476 59.817 61.300 -0.012 0.000 1.074 163 I CB 3.698 41.673 38.000 -0.041 0.000 1.258 163 I HN 0.834 8.951 8.210 0.040 0.117 0.430 164 D N 3.584 123.957 120.400 -0.045 0.000 2.256 164 D HA 0.386 5.080 4.640 -0.091 -0.109 0.246 164 D C -1.025 175.245 176.300 -0.050 0.000 1.042 164 D CA -1.237 52.727 54.000 -0.061 0.000 0.841 164 D CB 3.348 44.120 40.800 -0.047 0.000 1.223 164 D HN 0.032 8.289 8.370 -0.029 0.096 0.470 165 V N 1.490 121.371 119.914 -0.055 0.000 3.113 165 V HA 0.428 4.532 4.120 -0.027 0.000 0.316 165 V C -0.124 175.951 176.094 -0.031 0.000 1.125 165 V CA -3.454 58.825 62.300 -0.036 0.000 1.026 165 V CB 2.391 34.196 31.823 -0.029 0.000 1.080 165 V HN 0.398 8.545 8.190 -0.071 0.000 0.444 166 T N 1.020 115.563 114.554 -0.018 0.000 2.833 166 T HA -0.220 4.118 4.350 -0.020 0.000 0.269 166 T C 0.222 174.910 174.700 -0.021 0.000 1.054 166 T CA 3.109 65.199 62.100 -0.017 0.000 1.135 166 T CB 0.322 69.184 68.868 -0.009 0.000 0.869 166 T HN 0.551 8.784 8.240 -0.011 0.000 0.466 167 S N -3.341 112.346 115.700 -0.022 0.000 3.798 167 S HA 0.084 4.537 4.470 -0.029 0.000 0.227 167 S C -0.926 173.657 174.600 -0.029 0.000 1.126 167 S CA 1.024 59.209 58.200 -0.025 0.000 1.030 167 S CB 2.360 65.548 63.200 -0.021 0.000 1.189 167 S HN -0.432 7.976 8.310 -0.021 -0.111 0.464 168 K N -1.512 118.874 120.400 -0.022 0.000 1.218 168 K HA -0.140 4.164 4.320 -0.027 0.000 0.075 168 K C -0.309 176.284 176.600 -0.012 0.000 2.419 168 K CA 1.810 58.084 56.287 -0.022 0.000 1.018 168 K CB -0.373 32.112 32.500 -0.026 0.000 2.696 168 K HN 0.256 8.952 8.250 -0.015 -0.456 0.337 169 E N -0.884 119.303 120.200 -0.023 0.000 2.130 169 E HA -0.377 3.936 4.350 -0.061 0.000 0.196 169 E C 1.391 177.987 176.600 -0.007 0.000 0.998 169 E CA 3.480 59.852 56.400 -0.047 0.000 0.806 169 E CB -0.960 28.698 29.700 -0.069 0.000 0.738 169 E HN 0.452 8.797 8.360 -0.025 0.000 0.459 170 D N -2.163 118.261 120.400 0.039 0.000 2.085 170 D HA -0.196 4.639 4.640 0.215 -0.066 0.199 170 D C 1.950 178.314 176.300 0.107 0.000 0.981 170 D CA 2.851 56.918 54.000 0.112 0.000 0.834 170 D CB -0.541 40.293 40.800 0.057 0.000 0.992 170 D HN -0.035 8.345 8.370 0.013 -0.003 0.457 171 A N 0.600 123.441 122.820 0.035 0.000 1.851 171 A HA -0.341 3.974 4.320 -0.008 0.000 0.216 171 A C 1.957 179.559 177.584 0.030 0.000 1.195 171 A CA 3.209 55.247 52.037 0.001 0.000 0.622 171 A CB -0.688 18.283 19.000 -0.049 0.000 0.831 171 A HN -0.051 8.055 8.150 0.014 0.052 0.444 172 R N -1.680 118.840 120.500 0.034 0.000 2.154 172 R HA -0.374 3.990 4.340 0.041 0.000 0.248 172 R C 2.219 178.595 176.300 0.126 0.000 1.155 172 R CA 3.356 59.487 56.100 0.052 0.000 0.979 172 R CB -0.083 30.232 30.300 0.025 0.000 0.869 172 R HN 0.299 8.466 8.270 0.014 0.112 0.452 173 Y N -0.243 120.045 120.300 -0.019 0.000 2.184 173 Y HA -0.229 4.315 4.550 -0.009 0.000 0.290 173 Y C 2.084 177.972 175.900 -0.019 0.000 1.129 173 Y CA 0.912 59.003 58.100 -0.015 0.000 1.144 173 Y CB -0.419 38.032 38.460 -0.015 0.000 0.995 173 Y HN -0.791 7.441 8.280 0.202 0.170 0.513 174 C N -0.305 119.035 119.300 0.066 0.000 2.393 174 C HA -0.457 3.928 4.460 -0.126 0.000 0.276 174 C C 1.663 176.629 174.990 -0.039 0.000 1.215 174 C CA 3.333 62.321 59.018 -0.050 0.000 1.743 174 C CB -1.238 26.470 27.740 -0.053 0.000 2.044 174 C HN 0.132 8.430 8.230 0.114 0.000 0.464 175 V N 0.206 120.122 119.914 0.004 0.000 2.392 175 V HA -0.458 3.662 4.120 -0.001 0.000 0.249 175 V C 1.347 177.456 176.094 0.025 0.000 1.059 175 V CA 4.049 66.360 62.300 0.018 0.000 1.051 175 V CB -0.383 31.472 31.823 0.053 0.000 0.658 175 V HN -0.443 7.758 8.190 0.018 0.000 0.455 176 E N -0.474 119.758 120.200 0.053 0.000 2.077 176 E HA -0.323 4.062 4.350 0.057 0.000 0.193 176 E C 2.047 178.663 176.600 0.027 0.000 0.989 176 E CA 2.773 59.212 56.400 0.065 0.000 0.800 176 E CB -0.153 29.627 29.700 0.134 0.000 0.746 176 E HN -0.709 7.604 8.360 0.077 0.093 0.452 177 K N -2.520 117.868 120.400 -0.020 0.000 2.025 177 K HA -0.180 4.114 4.320 -0.043 0.000 0.207 177 K C 1.953 178.521 176.600 -0.053 0.000 1.049 177 K CA 2.334 58.580 56.287 -0.068 0.000 0.933 177 K CB 0.515 32.911 32.500 -0.173 0.000 0.714 177 K HN -0.313 7.838 8.250 -0.024 0.084 0.438 178 L N -6.560 114.617 121.223 -0.076 0.000 2.590 178 L HA 0.112 4.415 4.340 -0.061 0.000 0.227 178 L C -1.072 175.761 176.870 -0.060 0.000 1.099 178 L CA -0.356 54.426 54.840 -0.096 0.000 0.872 178 L CB 0.377 42.298 42.059 -0.230 0.000 1.088 178 L HN -0.399 7.780 8.230 -0.084 0.000 0.479 179 N N -1.124 117.560 118.700 -0.027 0.000 2.483 179 N HA -0.305 4.434 4.740 -0.000 0.000 0.264 179 N C 1.265 176.786 175.510 0.019 0.000 1.197 179 N CA 1.028 54.081 53.050 0.005 0.000 0.927 179 N CB 0.299 38.802 38.487 0.027 0.000 1.065 179 N HN -0.611 7.755 8.380 -0.023 0.000 0.461 180 G N 2.211 111.029 108.800 0.030 0.000 2.132 180 G HA2 -0.513 3.472 3.960 0.042 0.000 0.228 180 G HA3 -0.513 3.467 3.960 0.033 0.000 0.228 180 G C -1.616 173.309 174.900 0.041 0.000 1.000 180 G CA 0.152 45.274 45.100 0.037 0.000 0.693 180 G HN 0.677 8.987 8.290 0.034 0.000 0.515 181 L N 0.356 121.607 121.223 0.046 0.000 2.276 181 L HA 0.170 4.543 4.340 0.055 0.000 0.286 181 L C -0.712 176.213 176.870 0.091 0.000 1.061 181 L CA -0.788 54.090 54.840 0.063 0.000 0.807 181 L CB 0.845 42.942 42.059 0.064 0.000 1.177 181 L HN -0.760 7.463 8.230 0.039 0.030 0.429 182 K N 6.389 126.837 120.400 0.081 0.000 2.266 182 K HA 0.382 4.895 4.320 0.103 -0.131 0.274 182 K C -0.595 176.065 176.600 0.099 0.000 1.090 182 K CA -0.696 55.641 56.287 0.082 0.000 0.925 182 K CB -0.580 31.945 32.500 0.042 0.000 1.225 182 K HN 0.499 8.789 8.250 0.066 0.000 0.458 183 I N -0.405 120.261 120.570 0.160 0.000 2.410 183 I HA 0.322 4.571 4.170 0.130 0.000 0.286 183 I C -0.221 176.023 176.117 0.212 0.000 1.009 183 I CA -0.966 60.445 61.300 0.185 0.000 1.111 183 I CB 1.090 39.245 38.000 0.258 0.000 1.262 183 I HN 0.878 9.101 8.210 0.200 0.107 0.443 184 E N 5.583 125.851 120.200 0.112 0.000 3.286 184 E HA -0.404 3.967 4.350 0.034 0.000 0.292 184 E C -0.421 176.079 176.600 -0.166 0.000 0.928 184 E CA 0.755 57.197 56.400 0.070 0.000 0.982 184 E CB -1.605 28.228 29.700 0.221 0.000 1.500 184 E HN 1.075 9.483 8.360 0.081 0.000 0.441 185 G N -7.094 101.585 108.800 -0.203 0.000 2.179 185 G HA2 -0.308 3.520 3.960 -0.219 0.000 0.220 185 G HA3 -0.308 3.324 3.960 -0.546 0.000 0.220 185 G C -1.031 173.566 174.900 -0.504 0.000 0.990 185 G CA -0.148 44.713 45.100 -0.398 0.000 0.646 185 G HN -0.122 8.075 8.290 -0.058 0.058 0.517 186 Y N -0.718 119.613 120.300 0.052 0.000 2.393 186 Y HA 0.194 4.769 4.550 0.041 0.000 0.341 186 Y C -0.904 175.039 175.900 0.072 0.000 0.988 186 Y CA -1.548 56.587 58.100 0.058 0.000 1.078 186 Y CB 1.724 40.224 38.460 0.066 0.000 1.203 186 Y HN -0.548 7.583 8.280 0.036 0.170 0.453 187 T N 5.101 119.774 114.554 0.197 0.000 2.749 187 T HA 0.268 4.916 4.350 0.124 -0.223 0.295 187 T C -0.596 174.195 174.700 0.151 0.000 0.936 187 T CA 0.290 62.472 62.100 0.137 0.000 1.060 187 T CB 0.229 69.149 68.868 0.087 0.000 0.904 187 T HN 0.330 8.684 8.240 0.191 0.000 0.500 188 L N 7.574 128.877 121.223 0.132 0.000 2.380 188 L HA 0.120 4.814 4.340 0.177 -0.248 0.273 188 L C -0.627 176.290 176.870 0.078 0.000 1.138 188 L CA -0.358 54.550 54.840 0.113 0.000 0.832 188 L CB 1.558 43.637 42.059 0.032 0.000 1.124 188 L HN 0.858 9.037 8.230 0.120 0.124 0.454 189 V N 7.159 127.131 119.914 0.097 0.000 2.260 189 V HA 0.145 4.308 4.120 0.072 0.000 0.262 189 V C -1.678 174.474 176.094 0.097 0.000 1.163 189 V CA -1.356 60.998 62.300 0.090 0.000 1.194 189 V CB -0.696 31.185 31.823 0.096 0.000 1.339 189 V HN 0.379 8.653 8.190 0.140 0.000 0.492 190 T N 6.388 120.969 114.554 0.045 0.000 2.749 190 T HA 0.133 4.672 4.350 0.061 -0.152 0.295 190 T C -0.760 174.010 174.700 0.115 0.000 0.936 190 T CA 0.906 63.028 62.100 0.037 0.000 1.060 190 T CB 0.563 69.387 68.868 -0.073 0.000 0.904 190 T HN -0.351 7.901 8.240 0.020 0.000 0.500 191 K N 5.057 125.600 120.400 0.238 0.000 2.508 191 K HA 0.347 4.789 4.320 0.202 0.000 0.260 191 K C -2.205 174.561 176.600 0.276 0.000 0.949 191 K CA -1.842 54.641 56.287 0.327 0.000 0.834 191 K CB 4.665 37.442 32.500 0.461 0.000 1.365 191 K HN 0.685 9.108 8.250 0.287 0.000 0.437 192 V N 0.548 120.563 119.914 0.168 0.000 3.096 192 V HA 0.192 4.160 4.120 -0.253 0.000 0.319 192 V C -0.680 175.382 176.094 -0.053 0.000 1.082 192 V CA -2.406 59.851 62.300 -0.072 0.000 1.022 192 V CB 3.054 34.857 31.823 -0.033 0.000 1.103 192 V HN 0.331 8.640 8.190 0.200 0.000 0.455 193 S N 3.201 118.679 115.700 -0.370 0.000 2.572 193 S HA -0.256 3.939 4.470 -0.459 0.000 0.262 193 S C -0.760 173.952 174.600 0.187 0.000 1.375 193 S CA 1.580 59.636 58.200 -0.239 0.000 0.996 193 S CB 0.357 63.360 63.200 -0.329 0.000 0.892 193 S HN -0.143 7.913 8.310 -0.423 0.000 0.562 194 N N 0.010 118.902 118.700 0.319 0.000 2.365 194 N HA -0.110 4.772 4.740 0.237 0.000 0.265 194 N C -1.445 174.131 175.510 0.110 0.000 1.288 194 N CA -0.273 52.908 53.050 0.218 0.000 0.869 194 N CB 0.551 39.150 38.487 0.185 0.000 1.071 194 N HN 0.089 8.721 8.380 0.419 0.000 0.480 195 P HA -0.118 4.514 4.420 0.042 -0.186 0.265 195 P C -1.176 176.146 177.300 0.038 0.000 1.222 195 P CA 0.158 63.290 63.100 0.054 0.000 0.767 195 P CB 0.502 32.233 31.700 0.051 0.000 0.801 196 L N 3.968 125.205 121.223 0.023 0.000 3.141 196 L HA 0.290 4.641 4.340 0.019 0.000 0.267 196 L C -0.233 176.642 176.870 0.008 0.000 1.281 196 L CA -0.199 54.650 54.840 0.016 0.000 1.037 196 L CB -0.132 41.934 42.059 0.011 0.000 1.407 196 L HN -0.214 8.290 8.230 0.018 -0.264 0.566 197 E N -2.333 117.873 120.200 0.010 0.000 2.887 197 E HA 0.083 4.434 4.350 0.002 0.000 0.206 197 E C -0.683 175.921 176.600 0.007 0.000 0.983 197 E CA -0.307 56.096 56.400 0.005 0.000 1.141 197 E CB -0.748 28.953 29.700 0.001 0.000 1.061 197 E HN 0.077 8.362 8.360 0.015 0.084 0.468 198 L N 0.925 122.154 121.223 0.010 0.000 2.034 198 L HA -0.101 4.246 4.340 0.011 0.000 0.203 198 L C 0.328 177.203 176.870 0.007 0.000 1.074 198 L CA 2.237 57.084 54.840 0.011 0.000 0.748 198 L CB 0.396 42.463 42.059 0.014 0.000 0.905 198 L HN -0.185 7.970 8.230 0.012 0.082 0.439 199 E N 0.000 120.204 120.200 0.007 0.000 2.725 199 E HA 0.000 4.352 4.350 0.003 0.000 0.291 199 E CA 0.000 56.403 56.400 0.004 0.000 0.976 199 E CB 0.000 29.703 29.700 0.005 0.000 0.812 199 E HN 0.000 8.365 8.360 0.008 0.000 0.440