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 1wi9_1_A DATA FIRST_RESID 98 DATA SEQUENCE GSSGSSGFLT EFINYIKKSK VVLLEDLAFQ MGLRTQDAIN RIQDLLTEGT DATA SEQUENCE LTGVIDDRGK FIYITPSGPS SG 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 98 G HA2 0.000 nan 3.960 nan 0.000 0.000 98 G HA3 0.000 3.967 3.960 0.012 0.000 0.000 98 G C 0.000 174.909 174.900 0.016 0.000 0.000 98 G CA 0.000 45.108 45.100 0.014 0.000 0.000 99 S N 2.573 118.285 115.700 0.019 0.000 2.568 99 S HA 0.018 4.500 4.470 0.020 0.000 0.282 99 S C -0.294 174.318 174.600 0.020 0.000 1.338 99 S CA -0.042 58.171 58.200 0.022 0.000 1.045 99 S CB 0.678 63.895 63.200 0.029 0.000 0.873 99 S HN -0.013 8.309 8.310 0.020 0.000 0.516 100 S N 3.278 118.989 115.700 0.019 0.000 2.726 100 S HA 0.180 4.660 4.470 0.017 0.000 0.308 100 S C -0.447 174.164 174.600 0.018 0.000 1.115 100 S CA -0.316 57.894 58.200 0.017 0.000 0.965 100 S CB 2.371 65.578 63.200 0.013 0.000 1.145 100 S HN 0.179 8.500 8.310 0.019 0.000 0.532 101 G N 1.234 110.043 108.800 0.015 0.000 2.508 101 G HA2 -0.139 3.828 3.960 0.010 0.000 0.220 101 G HA3 -0.139 3.830 3.960 0.014 0.000 0.220 101 G C 0.181 175.092 174.900 0.017 0.000 1.287 101 G CA -0.414 44.694 45.100 0.014 0.000 0.916 101 G HN 0.148 8.446 8.290 0.013 0.000 0.574 102 S N 3.914 119.625 115.700 0.017 0.000 3.456 102 S HA 0.053 4.535 4.470 0.021 0.000 0.229 102 S C -0.796 173.826 174.600 0.038 0.000 1.416 102 S CA -0.008 58.205 58.200 0.021 0.000 1.197 102 S CB -0.716 62.490 63.200 0.010 0.000 1.201 102 S HN 0.258 8.576 8.310 0.013 0.000 0.479 103 S N 0.926 116.652 115.700 0.043 0.000 2.410 103 S HA 0.187 4.705 4.470 0.080 0.000 0.304 103 S C 0.004 174.646 174.600 0.069 0.000 1.095 103 S CA -0.380 57.857 58.200 0.063 0.000 1.089 103 S CB 0.301 63.533 63.200 0.052 0.000 0.968 103 S HN -0.489 7.740 8.310 0.034 0.101 0.480 104 G N 4.192 113.054 108.800 0.103 0.000 2.792 104 G HA2 0.138 4.135 3.960 0.062 0.000 0.201 104 G HA3 0.138 4.146 3.960 0.080 0.000 0.201 104 G C -0.202 174.772 174.900 0.123 0.000 1.570 104 G CA 0.948 46.103 45.100 0.091 0.000 0.671 104 G HN 0.128 8.503 8.290 0.141 0.000 1.060 105 F N 2.792 122.757 119.950 0.025 0.000 2.202 105 F HA -0.308 4.237 4.527 0.030 0.000 0.301 105 F C 0.673 176.539 175.800 0.109 0.000 1.082 105 F CA 2.890 60.912 58.000 0.036 0.000 1.313 105 F CB 0.257 39.252 39.000 -0.008 0.000 1.024 105 F HN 0.058 8.533 8.300 0.291 0.000 0.495 106 L N -3.037 118.302 121.223 0.194 0.000 2.027 106 L HA -0.417 4.026 4.340 0.171 0.000 0.206 106 L C 1.997 178.883 176.870 0.026 0.000 1.074 106 L CA 3.672 58.598 54.840 0.143 0.000 0.745 106 L CB -0.964 41.212 42.059 0.194 0.000 0.898 106 L HN -0.092 8.298 8.230 0.298 0.018 0.433 107 T N 1.128 115.695 114.554 0.021 0.000 2.737 107 T HA -0.373 3.965 4.350 -0.020 0.000 0.265 107 T C 2.079 176.753 174.700 -0.043 0.000 1.038 107 T CA 4.677 66.771 62.100 -0.011 0.000 1.144 107 T CB -0.645 68.227 68.868 0.008 0.000 0.866 107 T HN -0.253 8.019 8.240 0.054 0.000 0.434 108 E N 0.968 121.141 120.200 -0.045 0.000 2.106 108 E HA -0.218 4.116 4.350 -0.028 0.000 0.192 108 E C 2.254 178.818 176.600 -0.060 0.000 0.984 108 E CA 2.774 59.143 56.400 -0.051 0.000 0.806 108 E CB -0.425 29.244 29.700 -0.052 0.000 0.750 108 E HN 0.061 8.403 8.360 -0.029 0.000 0.458 109 F N 1.520 121.260 119.950 -0.349 0.000 2.134 109 F HA -0.266 4.064 4.527 -0.327 0.000 0.299 109 F C 1.508 177.212 175.800 -0.161 0.000 1.097 109 F CA 2.229 59.999 58.000 -0.383 0.000 1.264 109 F CB -0.282 38.260 39.000 -0.763 0.000 1.001 109 F HN -0.159 7.924 8.300 -0.166 0.118 0.479 110 I N -0.949 119.351 120.570 -0.451 0.000 2.202 110 I HA -0.673 3.006 4.170 -0.818 0.000 0.242 110 I C 1.588 177.524 176.117 -0.302 0.000 1.091 110 I CA 4.183 65.182 61.300 -0.501 0.000 1.368 110 I CB -0.388 37.442 38.000 -0.283 0.000 1.058 110 I HN -0.223 7.845 8.210 -0.237 0.000 0.410 111 N N -0.106 118.505 118.700 -0.149 0.000 2.149 111 N HA -0.348 4.342 4.740 -0.083 0.000 0.188 111 N C 2.157 177.647 175.510 -0.033 0.000 1.019 111 N CA 2.910 55.917 53.050 -0.071 0.000 0.857 111 N CB -0.619 37.856 38.487 -0.021 0.000 0.997 111 N HN -0.350 7.955 8.380 -0.125 0.000 0.426 112 Y N 1.041 121.252 120.300 -0.148 0.000 2.242 112 Y HA -0.305 4.208 4.550 -0.062 0.000 0.291 112 Y C 1.528 177.352 175.900 -0.126 0.000 1.137 112 Y CA 3.521 61.564 58.100 -0.095 0.000 1.181 112 Y CB -0.171 38.269 38.460 -0.034 0.000 0.989 112 Y HN -0.439 7.862 8.280 0.062 0.017 0.527 113 I N -2.518 117.893 120.570 -0.266 0.000 2.252 113 I HA -0.569 3.396 4.170 -0.341 0.000 0.245 113 I C 0.941 176.832 176.117 -0.377 0.000 1.102 113 I CA 3.401 64.461 61.300 -0.400 0.000 1.385 113 I CB -0.195 37.451 38.000 -0.589 0.000 1.064 113 I HN -0.860 7.102 8.210 -0.258 0.093 0.414 114 K N -3.160 117.062 120.400 -0.297 0.000 2.032 114 K HA -0.359 3.966 4.320 0.007 0.000 0.209 114 K C 2.031 178.587 176.600 -0.074 0.000 1.048 114 K CA 2.793 59.017 56.287 -0.104 0.000 0.927 114 K CB -0.210 32.260 32.500 -0.051 0.000 0.712 114 K HN -0.510 7.560 8.250 -0.300 0.000 0.441 115 K N -2.724 117.605 120.400 -0.119 0.000 2.057 115 K HA -0.166 4.116 4.320 -0.063 0.000 0.206 115 K C 1.236 177.738 176.600 -0.162 0.000 1.050 115 K CA 1.717 57.939 56.287 -0.109 0.000 0.935 115 K CB 0.368 32.817 32.500 -0.085 0.000 0.715 115 K HN -0.679 7.491 8.250 -0.134 0.000 0.439 116 S N -0.299 115.221 115.700 -0.300 0.000 2.481 116 S HA -0.115 4.197 4.470 -0.264 0.000 0.282 116 S C -0.784 173.718 174.600 -0.164 0.000 1.243 116 S CA 0.873 58.885 58.200 -0.315 0.000 1.078 116 S CB -0.045 62.822 63.200 -0.555 0.000 0.916 116 S HN -0.163 7.811 8.310 -0.382 0.106 0.495 117 K N 7.295 127.633 120.400 -0.104 0.000 2.002 117 K HA -0.236 4.057 4.320 -0.044 0.000 0.209 117 K C -0.268 176.295 176.600 -0.062 0.000 1.048 117 K CA 1.887 58.137 56.287 -0.062 0.000 0.930 117 K CB 0.370 32.841 32.500 -0.047 0.000 0.714 117 K HN 0.277 8.464 8.250 -0.104 0.000 0.438 118 V N -2.236 117.644 119.914 -0.057 0.000 2.407 118 V HA 0.124 4.209 4.120 -0.058 0.000 0.291 118 V C -0.761 175.328 176.094 -0.008 0.000 1.018 118 V CA -0.735 61.542 62.300 -0.038 0.000 0.842 118 V CB 1.209 33.022 31.823 -0.017 0.000 0.996 118 V HN -0.608 7.548 8.190 -0.057 0.000 0.426 119 V N 8.196 128.126 119.914 0.026 0.000 2.487 119 V HA 0.246 4.431 4.120 0.108 0.000 0.298 119 V C -1.827 174.395 176.094 0.214 0.000 1.028 119 V CA -1.194 61.184 62.300 0.129 0.000 0.860 119 V CB 2.365 34.300 31.823 0.187 0.000 0.991 119 V HN 0.187 8.368 8.190 -0.015 0.000 0.427 120 L N 4.508 125.845 121.223 0.190 0.000 2.325 120 L HA 0.283 4.742 4.340 0.199 0.000 0.279 120 L C 0.433 177.418 176.870 0.192 0.000 1.054 120 L CA -0.859 54.090 54.840 0.182 0.000 0.804 120 L CB 2.485 44.620 42.059 0.126 0.000 1.200 120 L HN 0.253 8.585 8.230 0.170 0.000 0.436 121 L N 3.465 124.789 121.223 0.169 0.000 2.056 121 L HA -0.392 4.021 4.340 0.123 0.000 0.207 121 L C 2.054 178.986 176.870 0.103 0.000 1.078 121 L CA 3.961 58.873 54.840 0.120 0.000 0.749 121 L CB -0.385 41.723 42.059 0.083 0.000 0.901 121 L HN 0.767 9.100 8.230 0.172 0.000 0.433 122 E N -1.485 118.772 120.200 0.096 0.000 2.077 122 E HA -0.365 4.030 4.350 0.074 0.000 0.193 122 E C 2.047 178.721 176.600 0.124 0.000 0.989 122 E CA 3.057 59.508 56.400 0.085 0.000 0.800 122 E CB -0.533 29.200 29.700 0.055 0.000 0.746 122 E HN 0.166 8.584 8.360 0.096 0.000 0.452 123 D N -0.965 119.521 120.400 0.143 0.000 2.183 123 D HA -0.137 4.646 4.640 0.238 0.000 0.203 123 D C 1.794 178.248 176.300 0.256 0.000 0.969 123 D CA 2.491 56.619 54.000 0.214 0.000 0.842 123 D CB -0.346 40.565 40.800 0.185 0.000 0.957 123 D HN -0.240 8.206 8.370 0.128 0.000 0.484 124 L N 0.260 121.604 121.223 0.202 0.000 2.012 124 L HA -0.360 4.112 4.340 0.221 0.000 0.210 124 L C 1.356 178.295 176.870 0.116 0.000 1.073 124 L CA 3.284 58.234 54.840 0.182 0.000 0.748 124 L CB -0.483 41.683 42.059 0.178 0.000 0.891 124 L HN 0.103 8.260 8.230 0.184 0.184 0.431 125 A N -2.300 120.583 122.820 0.106 0.000 1.933 125 A HA -0.303 4.031 4.320 0.022 0.000 0.218 125 A C 1.802 179.446 177.584 0.100 0.000 1.175 125 A CA 2.793 54.872 52.037 0.070 0.000 0.628 125 A CB -0.881 18.156 19.000 0.062 0.000 0.814 125 A HN -0.473 7.747 8.150 0.117 0.000 0.444 126 F N -0.470 119.493 119.950 0.021 0.000 2.113 126 F HA -0.400 4.132 4.527 0.009 0.000 0.297 126 F C 1.615 177.425 175.800 0.017 0.000 1.103 126 F CA 3.017 61.028 58.000 0.018 0.000 1.248 126 F CB 0.232 39.247 39.000 0.026 0.000 0.999 126 F HN -0.812 7.562 8.300 0.299 0.105 0.475 127 Q N -2.018 117.675 119.800 -0.179 0.000 2.084 127 Q HA -0.294 3.701 4.340 -0.574 0.000 0.202 127 Q C 1.978 177.842 176.000 -0.225 0.000 0.978 127 Q CA 2.615 58.245 55.803 -0.287 0.000 0.844 127 Q CB -0.016 28.704 28.738 -0.029 0.000 0.898 127 Q HN 0.311 8.668 8.270 0.146 0.000 0.426 128 M N -2.744 116.791 119.600 -0.109 0.000 2.556 128 M HA -0.005 4.427 4.480 -0.080 0.000 0.245 128 M C 1.584 177.837 176.300 -0.079 0.000 1.128 128 M CA 0.773 56.033 55.300 -0.066 0.000 1.069 128 M CB 0.583 33.191 32.600 0.013 0.000 1.469 128 M HN 0.053 8.315 8.290 -0.046 0.000 0.494 129 G N -0.973 107.760 108.800 -0.112 0.000 2.458 129 G HA2 -0.463 3.399 3.960 -0.101 0.000 0.237 129 G HA3 -0.463 3.438 3.960 -0.098 0.000 0.237 129 G C -0.519 174.351 174.900 -0.050 0.000 1.113 129 G CA 1.143 46.189 45.100 -0.091 0.000 0.655 129 G HN 0.056 8.008 8.290 -0.142 0.253 0.513 130 L N -0.695 120.491 121.223 -0.061 0.000 2.453 130 L HA -0.273 4.014 4.340 -0.088 0.000 0.283 130 L C -0.436 176.413 176.870 -0.034 0.000 1.284 130 L CA 0.718 55.515 54.840 -0.072 0.000 0.822 130 L CB 0.296 42.291 42.059 -0.108 0.000 1.081 130 L HN -0.484 7.584 8.230 -0.064 0.124 0.562 131 R N -2.643 117.833 120.500 -0.040 0.000 2.528 131 R HA 0.091 4.433 4.340 0.004 0.000 0.271 131 R C 1.632 177.926 176.300 -0.010 0.000 1.056 131 R CA -1.294 54.797 56.100 -0.015 0.000 1.117 131 R CB 0.537 30.823 30.300 -0.022 0.000 1.085 131 R HN -0.055 8.177 8.270 -0.062 0.000 0.530 132 T N 4.424 118.984 114.554 0.009 0.000 2.684 132 T HA -0.396 3.967 4.350 0.022 0.000 0.267 132 T C 2.309 177.008 174.700 -0.002 0.000 1.036 132 T CA 5.340 67.448 62.100 0.014 0.000 1.148 132 T CB -0.095 68.787 68.868 0.024 0.000 0.863 132 T HN 0.360 8.609 8.240 0.016 0.000 0.436 133 Q N 0.608 120.404 119.800 -0.007 0.000 2.096 133 Q HA -0.249 4.086 4.340 -0.008 0.000 0.204 133 Q C 2.037 178.021 176.000 -0.025 0.000 0.982 133 Q CA 3.899 59.695 55.803 -0.013 0.000 0.850 133 Q CB -0.836 27.895 28.738 -0.012 0.000 0.901 133 Q HN 0.378 8.645 8.270 -0.004 0.000 0.422 134 D N -1.450 118.928 120.400 -0.037 0.000 2.097 134 D HA -0.314 4.295 4.640 -0.052 0.000 0.195 134 D C 2.069 178.330 176.300 -0.064 0.000 0.989 134 D CA 3.899 57.865 54.000 -0.057 0.000 0.827 134 D CB -0.541 40.211 40.800 -0.081 0.000 0.966 134 D HN 0.113 8.463 8.370 -0.034 0.000 0.456 135 A N -0.518 122.262 122.820 -0.066 0.000 1.877 135 A HA -0.335 3.902 4.320 -0.139 0.000 0.216 135 A C 1.910 179.454 177.584 -0.067 0.000 1.186 135 A CA 3.231 55.214 52.037 -0.090 0.000 0.620 135 A CB -0.305 18.655 19.000 -0.067 0.000 0.822 135 A HN 0.017 8.136 8.150 -0.052 0.000 0.443 136 I N -1.901 118.644 120.570 -0.043 0.000 2.226 136 I HA -0.668 3.457 4.170 -0.075 0.000 0.245 136 I C 1.810 177.904 176.117 -0.038 0.000 1.100 136 I CA 4.433 65.705 61.300 -0.046 0.000 1.374 136 I CB -0.539 37.447 38.000 -0.024 0.000 1.057 136 I HN 0.269 8.460 8.210 -0.032 0.000 0.413 137 N N -0.139 118.546 118.700 -0.025 0.000 2.104 137 N HA -0.316 4.419 4.740 -0.008 0.000 0.190 137 N C 2.613 178.126 175.510 0.005 0.000 1.024 137 N CA 3.309 56.352 53.050 -0.011 0.000 0.853 137 N CB -0.767 37.711 38.487 -0.015 0.000 1.008 137 N HN -0.001 8.362 8.380 -0.028 0.000 0.424 138 R N -1.107 119.401 120.500 0.013 0.000 2.075 138 R HA -0.181 4.208 4.340 0.081 0.000 0.232 138 R C 2.335 178.706 176.300 0.119 0.000 1.126 138 R CA 2.363 58.510 56.100 0.078 0.000 0.963 138 R CB -0.399 29.952 30.300 0.085 0.000 0.858 138 R HN -0.616 7.638 8.270 -0.013 0.008 0.435 139 I N 0.825 121.432 120.570 0.063 0.000 2.202 139 I HA -0.508 3.691 4.170 0.049 0.000 0.242 139 I C 2.080 178.159 176.117 -0.064 0.000 1.091 139 I CA 4.167 65.442 61.300 -0.041 0.000 1.368 139 I CB -0.314 37.497 38.000 -0.316 0.000 1.058 139 I HN -0.195 7.946 8.210 0.016 0.078 0.410 140 Q N -1.066 118.707 119.800 -0.046 0.000 2.124 140 Q HA -0.431 3.903 4.340 -0.010 0.000 0.202 140 Q C 2.577 178.588 176.000 0.020 0.000 0.977 140 Q CA 3.469 59.266 55.803 -0.010 0.000 0.850 140 Q CB -0.214 28.521 28.738 -0.004 0.000 0.901 140 Q HN 0.399 8.640 8.270 -0.047 0.000 0.429 141 D N 0.578 120.995 120.400 0.028 0.000 2.097 141 D HA -0.235 4.425 4.640 0.033 0.000 0.197 141 D C 2.044 178.373 176.300 0.049 0.000 0.984 141 D CA 3.106 57.130 54.000 0.039 0.000 0.826 141 D CB -0.136 40.691 40.800 0.045 0.000 0.973 141 D HN -0.412 7.973 8.370 0.026 0.000 0.460 142 L N -1.329 119.930 121.223 0.061 0.000 2.093 142 L HA -0.306 4.070 4.340 0.059 0.000 0.208 142 L C 2.497 179.406 176.870 0.065 0.000 1.085 142 L CA 2.918 57.795 54.840 0.061 0.000 0.755 142 L CB -0.041 42.054 42.059 0.060 0.000 0.904 142 L HN -0.388 7.883 8.230 0.067 0.000 0.435 143 L N -2.403 118.862 121.223 0.070 0.000 2.156 143 L HA -0.175 4.490 4.340 0.130 -0.247 0.208 143 L C 2.499 179.414 176.870 0.075 0.000 1.095 143 L CA 2.228 57.128 54.840 0.100 0.000 0.770 143 L CB -0.136 41.995 42.059 0.120 0.000 0.914 143 L HN 0.120 8.380 8.230 0.050 0.000 0.439 144 T N -0.382 114.205 114.554 0.056 0.000 2.777 144 T HA -0.285 4.092 4.350 0.045 0.000 0.266 144 T C 1.639 176.364 174.700 0.041 0.000 1.040 144 T CA 3.439 65.566 62.100 0.045 0.000 1.141 144 T CB -0.252 68.638 68.868 0.036 0.000 0.868 144 T HN -0.285 7.869 8.240 0.051 0.117 0.444 145 E N -1.406 118.820 120.200 0.043 0.000 2.347 145 E HA -0.087 4.283 4.350 0.032 0.000 0.196 145 E C 0.795 177.419 176.600 0.040 0.000 1.008 145 E CA 0.497 56.919 56.400 0.038 0.000 0.852 145 E CB 0.370 30.092 29.700 0.037 0.000 0.783 145 E HN -0.527 7.860 8.360 0.046 0.000 0.505 146 G N -2.528 106.302 108.800 0.050 0.000 2.254 146 G HA2 -0.352 3.642 3.960 0.057 0.000 0.225 146 G HA3 -0.352 3.632 3.960 0.041 0.000 0.225 146 G C 0.805 175.743 174.900 0.063 0.000 1.003 146 G CA 0.568 45.699 45.100 0.052 0.000 0.622 146 G HN -0.406 7.744 8.290 0.057 0.174 0.507 147 T N 1.861 116.450 114.554 0.057 0.000 2.792 147 T HA -0.412 3.966 4.350 0.046 0.000 0.268 147 T C -0.203 174.549 174.700 0.088 0.000 1.059 147 T CA 3.215 65.348 62.100 0.055 0.000 1.136 147 T CB 0.131 69.022 68.868 0.039 0.000 0.846 147 T HN -0.273 7.910 8.240 0.051 0.087 0.489 148 L N -2.589 118.713 121.223 0.131 0.000 2.409 148 L HA 0.346 4.881 4.340 0.325 0.000 0.262 148 L C -1.746 175.292 176.870 0.280 0.000 0.992 148 L CA -1.536 53.464 54.840 0.266 0.000 0.817 148 L CB 4.753 46.957 42.059 0.241 0.000 1.350 148 L HN -0.806 7.448 8.230 0.112 0.042 0.411 149 T N -1.814 112.921 114.554 0.302 0.000 2.809 149 T HA 0.347 4.773 4.350 0.127 0.000 0.284 149 T C -0.891 173.829 174.700 0.034 0.000 0.992 149 T CA -1.047 61.107 62.100 0.090 0.000 0.957 149 T CB 1.610 70.436 68.868 -0.069 0.000 0.942 149 T HN -0.249 8.246 8.240 0.425 0.000 0.439 150 G N 2.375 111.265 108.800 0.150 0.000 2.608 150 G HA2 0.580 4.541 3.960 -0.094 0.000 0.291 150 G HA3 0.580 4.687 3.960 0.244 0.000 0.291 150 G C -2.219 172.767 174.900 0.143 0.000 1.425 150 G CA 0.225 45.391 45.100 0.110 0.000 0.787 150 G HN -0.264 8.131 8.290 0.175 0.000 0.484 151 V N -3.377 116.589 119.914 0.087 0.000 2.962 151 V HA 0.553 4.744 4.120 0.120 0.000 0.313 151 V C -1.538 174.642 176.094 0.143 0.000 1.099 151 V CA -2.249 60.111 62.300 0.099 0.000 0.971 151 V CB 3.399 35.240 31.823 0.031 0.000 1.028 151 V HN -0.251 7.933 8.190 -0.011 0.000 0.430 152 I N 2.644 123.295 120.570 0.135 0.000 2.433 152 I HA 0.672 5.165 4.170 0.167 -0.223 0.292 152 I C -0.317 175.849 176.117 0.082 0.000 1.001 152 I CA -1.274 60.108 61.300 0.136 0.000 1.119 152 I CB 2.728 40.812 38.000 0.139 0.000 1.289 152 I HN 0.018 8.295 8.210 0.110 0.000 0.438 153 D N 6.264 126.708 120.400 0.072 0.000 2.478 153 D HA 0.202 4.866 4.640 0.041 0.000 0.263 153 D C 0.180 176.508 176.300 0.045 0.000 1.153 153 D CA -1.323 52.706 54.000 0.048 0.000 1.038 153 D CB 1.336 42.159 40.800 0.038 0.000 1.120 153 D HN -0.066 8.356 8.370 0.087 0.000 0.564 154 D N -0.799 119.622 120.400 0.034 0.000 2.351 154 D HA -0.175 4.483 4.640 0.030 0.000 0.216 154 D C 0.640 176.959 176.300 0.031 0.000 0.968 154 D CA 2.080 56.097 54.000 0.030 0.000 0.899 154 D CB -0.046 40.767 40.800 0.022 0.000 0.907 154 D HN 0.090 8.477 8.370 0.029 0.000 0.514 155 R N -1.731 118.790 120.500 0.036 0.000 2.480 155 R HA 0.083 4.442 4.340 0.031 0.000 0.277 155 R C -0.070 176.260 176.300 0.050 0.000 1.008 155 R CA -1.259 54.864 56.100 0.038 0.000 1.090 155 R CB -0.828 29.493 30.300 0.035 0.000 1.234 155 R HN -0.464 7.745 8.270 0.039 0.084 0.549 156 G N 0.816 109.649 108.800 0.056 0.000 2.416 156 G HA2 -0.415 3.588 3.960 0.071 0.000 0.301 156 G HA3 -0.415 3.579 3.960 0.056 0.000 0.301 156 G C -1.279 173.677 174.900 0.094 0.000 0.985 156 G CA 1.007 46.148 45.100 0.068 0.000 0.934 156 G HN -0.181 8.041 8.290 0.050 0.098 0.513 157 K N -3.849 116.616 120.400 0.109 0.000 2.118 157 K HA 0.196 4.605 4.320 0.148 0.000 0.254 157 K C -2.426 174.312 176.600 0.230 0.000 0.961 157 K CA -1.622 54.750 56.287 0.142 0.000 0.876 157 K CB 2.446 35.003 32.500 0.095 0.000 1.077 157 K HN -1.092 7.200 8.250 0.092 0.013 0.440 158 F N 3.008 122.996 119.950 0.064 0.000 2.411 158 F HA 0.333 4.906 4.527 0.078 0.000 0.352 158 F C -1.994 173.854 175.800 0.079 0.000 1.123 158 F CA -2.214 55.834 58.000 0.079 0.000 1.044 158 F CB 2.103 41.160 39.000 0.095 0.000 1.135 158 F HN -0.246 8.238 8.300 0.306 0.000 0.461 159 I N 7.293 127.642 120.570 -0.368 0.000 2.410 159 I HA 0.181 4.182 4.170 -0.282 0.000 0.286 159 I C -2.477 173.342 176.117 -0.498 0.000 1.009 159 I CA -0.737 60.353 61.300 -0.350 0.000 1.111 159 I CB 2.033 39.947 38.000 -0.145 0.000 1.262 159 I HN -0.144 7.930 8.210 -0.227 0.000 0.443 160 Y N 8.443 128.375 120.300 -0.612 0.000 2.330 160 Y HA 0.278 4.543 4.550 -0.474 0.000 0.336 160 Y C -0.571 175.182 175.900 -0.246 0.000 1.036 160 Y CA -0.753 57.068 58.100 -0.465 0.000 1.125 160 Y CB 2.143 40.348 38.460 -0.425 0.000 1.194 160 Y HN 0.279 8.380 8.280 -0.297 0.000 0.469 161 I N 8.616 128.871 120.570 -0.524 0.000 2.503 161 I HA 0.231 4.272 4.170 -0.215 0.000 0.277 161 I C -0.630 175.254 176.117 -0.388 0.000 1.078 161 I CA -0.255 60.840 61.300 -0.342 0.000 1.184 161 I CB 0.064 37.913 38.000 -0.252 0.000 1.353 161 I HN 0.685 8.420 8.210 -0.792 0.000 0.490 162 T N 7.524 121.935 114.554 -0.239 0.000 2.859 162 T HA 0.417 4.642 4.350 -0.208 0.000 0.281 162 T C -1.453 173.199 174.700 -0.080 0.000 1.005 162 T CA -3.852 58.163 62.100 -0.143 0.000 1.025 162 T CB 1.091 69.976 68.868 0.028 0.000 0.977 162 T HN 0.134 8.289 8.240 -0.143 0.000 0.458 163 P HA 0.094 4.483 4.420 -0.052 0.000 0.270 163 P C -1.389 175.894 177.300 -0.029 0.000 1.242 163 P CA -0.369 62.702 63.100 -0.048 0.000 0.768 163 P CB 0.550 32.224 31.700 -0.043 0.000 0.820 164 S N 2.502 118.185 115.700 -0.028 0.000 2.505 164 S HA -0.087 4.373 4.470 -0.016 0.000 0.276 164 S C 0.280 174.870 174.600 -0.017 0.000 1.274 164 S CA 0.327 58.515 58.200 -0.020 0.000 1.053 164 S CB 0.422 63.609 63.200 -0.021 0.000 0.919 164 S HN 0.150 8.440 8.310 -0.034 0.000 0.490 165 G N 5.956 114.748 108.800 -0.013 0.000 2.601 165 G HA2 -0.231 3.723 3.960 -0.009 0.000 0.233 165 G HA3 -0.231 3.721 3.960 -0.012 0.000 0.233 165 G C -2.735 172.160 174.900 -0.009 0.000 1.896 165 G CA -0.389 44.705 45.100 -0.011 0.000 1.514 165 G HN 0.183 8.466 8.290 -0.011 0.000 0.512 166 P HA 0.148 4.563 4.420 -0.007 0.000 0.268 166 P C -0.832 176.464 177.300 -0.008 0.000 1.282 166 P CA -0.083 63.011 63.100 -0.009 0.000 0.880 166 P CB -0.383 31.311 31.700 -0.011 0.000 0.971 167 S N 5.356 121.053 115.700 -0.005 0.000 2.699 167 S HA 0.029 4.498 4.470 -0.002 0.000 0.251 167 S C -0.593 174.007 174.600 -0.001 0.000 1.179 167 S CA -0.817 57.382 58.200 -0.002 0.000 1.200 167 S CB -0.642 62.558 63.200 0.000 0.000 0.848 167 S HN 0.253 8.561 8.310 -0.004 0.000 0.472 168 S N 1.111 116.809 115.700 -0.003 0.000 2.532 168 S HA 0.249 4.719 4.470 -0.001 0.000 0.301 168 S C -0.948 173.649 174.600 -0.004 0.000 1.083 168 S CA -0.018 58.180 58.200 -0.003 0.000 1.025 168 S CB 1.353 64.551 63.200 -0.003 0.000 1.056 168 S HN -0.788 7.419 8.310 -0.006 0.100 0.494 169 G N 0.000 108.799 108.800 -0.002 0.000 5.446 169 G HA2 0.000 nan 3.960 nan 0.000 0.244 169 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 169 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 169 G HN 0.000 8.290 8.290 -0.000 0.000 0.925