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 1q5w_1_B DATA FIRST_RESID 101 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGG 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 101 M HA 0.000 4.492 4.480 0.021 0.000 0.000 101 M C 0.000 176.305 176.300 0.008 0.000 0.000 101 M CA 0.000 55.310 55.300 0.016 0.000 0.000 101 M CB 0.000 32.616 32.600 0.027 0.000 0.000 102 Q N -1.336 118.479 119.800 0.025 0.000 2.375 102 Q HA 0.919 5.396 4.340 -0.040 -0.161 0.271 102 Q C -1.024 175.005 176.000 0.049 0.000 1.074 102 Q CA -1.440 54.358 55.803 -0.009 0.000 0.808 102 Q CB 3.273 31.977 28.738 -0.056 0.000 1.327 102 Q HN 0.100 8.403 8.270 0.054 0.000 0.441 103 I N -4.115 116.453 120.570 -0.003 0.000 2.509 103 I HA 0.524 4.971 4.170 0.253 -0.126 0.293 103 I C -1.963 174.173 176.117 0.031 0.000 1.020 103 I CA -1.994 59.367 61.300 0.102 0.000 1.088 103 I CB 3.071 41.106 38.000 0.059 0.000 1.267 103 I HN 0.282 8.450 8.210 -0.069 0.000 0.430 104 F N 4.248 124.188 119.950 -0.016 0.000 2.385 104 F HA 0.452 5.113 4.527 -0.030 -0.152 0.336 104 F C -0.401 175.362 175.800 -0.061 0.000 1.100 104 F CA -1.945 56.033 58.000 -0.037 0.000 1.116 104 F CB 2.005 40.978 39.000 -0.045 0.000 1.166 104 F HN 0.898 9.436 8.300 0.603 0.123 0.511 105 V N 1.906 121.865 119.914 0.075 0.000 2.325 105 V HA 0.227 4.488 4.120 -0.004 -0.143 0.280 105 V C -1.093 175.001 176.094 0.000 0.000 1.016 105 V CA -0.731 61.577 62.300 0.013 0.000 0.818 105 V CB 0.608 32.430 31.823 -0.001 0.000 1.019 105 V HN 1.068 9.172 8.190 0.045 0.114 0.434 106 K N 9.292 129.652 120.400 -0.066 0.000 2.262 106 K HA 0.518 5.011 4.320 0.005 -0.169 0.282 106 K C -0.250 176.367 176.600 0.029 0.000 1.066 106 K CA -0.966 55.299 56.287 -0.038 0.000 0.901 106 K CB 1.949 34.378 32.500 -0.118 0.000 1.089 106 K HN 0.995 9.038 8.250 -0.166 0.107 0.476 107 T N 3.598 118.176 114.554 0.040 0.000 2.909 107 T HA 0.361 4.906 4.350 0.059 -0.160 0.286 107 T C 1.787 176.521 174.700 0.058 0.000 1.002 107 T CA -1.757 60.373 62.100 0.049 0.000 1.074 107 T CB 1.583 70.470 68.868 0.031 0.000 0.984 107 T HN 0.956 9.098 8.240 0.031 0.117 0.495 108 L N 1.605 122.861 121.223 0.056 0.000 2.450 108 L HA -0.222 4.152 4.340 0.056 0.000 0.224 108 L C 1.103 177.992 176.870 0.032 0.000 1.149 108 L CA 2.857 57.724 54.840 0.045 0.000 0.816 108 L CB -1.278 40.801 42.059 0.034 0.000 0.932 108 L HN 0.758 9.020 8.230 0.054 0.000 0.449 109 T N -7.343 107.228 114.554 0.028 0.000 3.055 109 T HA -0.129 4.232 4.350 0.018 0.000 0.265 109 T C 1.413 176.126 174.700 0.021 0.000 1.111 109 T CA 0.056 62.168 62.100 0.021 0.000 1.118 109 T CB 0.487 69.365 68.868 0.017 0.000 0.909 109 T HN -0.373 7.823 8.240 0.030 0.063 0.501 110 G N 1.588 110.404 108.800 0.027 0.000 2.181 110 G HA2 -0.260 3.718 3.960 0.030 0.000 0.152 110 G HA3 -0.260 3.713 3.960 0.021 0.000 0.152 110 G C -1.469 173.446 174.900 0.024 0.000 1.026 110 G CA -0.235 44.880 45.100 0.026 0.000 0.699 110 G HN -0.169 7.978 8.290 0.032 0.163 0.497 111 K N -0.121 120.295 120.400 0.026 0.000 2.316 111 K HA 0.391 4.725 4.320 0.023 0.000 0.251 111 K C -1.722 174.895 176.600 0.027 0.000 0.934 111 K CA -1.831 54.470 56.287 0.023 0.000 0.802 111 K CB 3.321 35.830 32.500 0.016 0.000 1.171 111 K HN -0.599 7.668 8.250 0.028 0.000 0.426 112 T N 5.761 120.335 114.554 0.033 0.000 2.809 112 T HA 0.642 5.254 4.350 0.044 -0.236 0.284 112 T C -0.934 173.778 174.700 0.021 0.000 0.992 112 T CA -0.733 61.398 62.100 0.050 0.000 0.957 112 T CB 1.396 70.325 68.868 0.102 0.000 0.942 112 T HN 0.253 8.511 8.240 0.030 0.000 0.439 113 I N 7.698 128.265 120.570 -0.006 0.000 2.378 113 I HA 0.298 4.429 4.170 -0.065 0.000 0.291 113 I C -0.875 175.151 176.117 -0.151 0.000 0.992 113 I CA -1.513 59.750 61.300 -0.062 0.000 1.154 113 I CB 1.947 39.920 38.000 -0.045 0.000 1.315 113 I HN 0.925 9.013 8.210 0.009 0.127 0.448 114 T N 8.850 123.250 114.554 -0.256 0.000 2.767 114 T HA 0.388 4.560 4.350 -0.584 -0.172 0.284 114 T C -0.833 173.704 174.700 -0.272 0.000 0.973 114 T CA 0.122 61.945 62.100 -0.463 0.000 0.996 114 T CB 0.688 69.151 68.868 -0.676 0.000 0.927 114 T HN 0.355 8.478 8.240 -0.195 0.000 0.456 115 L N 4.239 125.324 121.223 -0.230 0.000 2.230 115 L HA 0.525 4.792 4.340 -0.122 0.000 0.255 115 L C -1.603 175.200 176.870 -0.111 0.000 1.039 115 L CA -1.661 53.098 54.840 -0.134 0.000 0.846 115 L CB 3.984 45.991 42.059 -0.086 0.000 1.419 115 L HN 0.426 8.498 8.230 -0.264 0.000 0.435 116 E N 0.685 120.842 120.200 -0.071 0.000 2.155 116 E HA 0.596 5.080 4.350 -0.050 -0.164 0.264 116 E C -0.749 175.832 176.600 -0.033 0.000 0.886 116 E CA -1.347 55.024 56.400 -0.049 0.000 0.752 116 E CB 1.308 30.983 29.700 -0.042 0.000 1.133 116 E HN 0.182 8.504 8.360 -0.064 0.000 0.414 117 V N 1.835 121.735 119.914 -0.023 0.000 3.105 117 V HA 0.410 4.519 4.120 -0.017 0.000 0.311 117 V C -1.954 174.135 176.094 -0.010 0.000 1.287 117 V CA -2.455 59.835 62.300 -0.017 0.000 1.066 117 V CB 3.107 34.920 31.823 -0.018 0.000 1.105 117 V HN 0.567 8.643 8.190 -0.021 0.101 0.462 118 E N -2.041 118.154 120.200 -0.009 0.000 2.392 118 E HA 0.410 4.759 4.350 -0.002 0.000 0.269 118 E C -0.865 175.731 176.600 -0.008 0.000 0.924 118 E CA -3.017 53.380 56.400 -0.006 0.000 0.784 118 E CB 2.411 32.108 29.700 -0.005 0.000 1.292 118 E HN 0.140 8.493 8.360 -0.011 0.000 0.447 119 P HA 0.082 4.493 4.420 -0.015 0.000 0.242 119 P C -0.487 176.807 177.300 -0.009 0.000 1.197 119 P CA 1.566 64.661 63.100 -0.008 0.000 0.765 119 P CB 0.702 32.401 31.700 -0.002 0.000 0.936 120 S N -4.467 111.229 115.700 -0.007 0.000 2.512 120 S HA 0.026 4.492 4.470 -0.007 0.000 0.216 120 S C -0.165 174.432 174.600 -0.006 0.000 1.006 120 S CA -0.764 57.432 58.200 -0.006 0.000 0.915 120 S CB 0.547 63.744 63.200 -0.005 0.000 0.824 120 S HN -0.115 8.113 8.310 -0.006 0.079 0.497 121 D N 1.201 121.597 120.400 -0.007 0.000 2.223 121 D HA 0.019 4.656 4.640 -0.005 0.000 0.250 121 D C -1.136 175.162 176.300 -0.003 0.000 1.287 121 D CA 0.880 54.877 54.000 -0.006 0.000 0.977 121 D CB 0.877 41.672 40.800 -0.008 0.000 1.177 121 D HN -0.742 7.508 8.370 -0.008 0.115 0.536 122 T N -6.301 108.252 114.554 -0.001 0.000 2.907 122 T HA 0.278 4.739 4.350 0.010 -0.105 0.292 122 T C 1.232 175.936 174.700 0.006 0.000 1.043 122 T CA -1.937 60.166 62.100 0.006 0.000 1.003 122 T CB 3.669 72.541 68.868 0.006 0.000 1.084 122 T HN -0.176 8.062 8.240 -0.003 0.000 0.483 123 I N 1.965 122.544 120.570 0.016 0.000 2.399 123 I HA -0.406 3.762 4.170 -0.003 0.000 0.254 123 I C 1.096 177.216 176.117 0.006 0.000 1.146 123 I CA 2.269 63.575 61.300 0.010 0.000 1.412 123 I CB -1.456 36.560 38.000 0.027 0.000 1.076 123 I HN 0.246 8.473 8.210 0.029 0.000 0.432 124 E N -0.366 119.839 120.200 0.009 0.000 2.153 124 E HA -0.366 3.989 4.350 0.007 0.000 0.194 124 E C 2.340 178.941 176.600 0.001 0.000 0.988 124 E CA 3.277 59.681 56.400 0.006 0.000 0.811 124 E CB -0.402 29.302 29.700 0.007 0.000 0.746 124 E HN -0.062 8.275 8.360 0.013 0.031 0.466 125 N N -0.830 117.869 118.700 -0.002 0.000 2.250 125 N HA -0.158 4.579 4.740 -0.005 0.000 0.181 125 N C 2.538 178.043 175.510 -0.009 0.000 1.017 125 N CA 3.031 56.078 53.050 -0.006 0.000 0.866 125 N CB 0.228 38.711 38.487 -0.007 0.000 0.985 125 N HN -0.219 8.013 8.380 -0.000 0.148 0.429 126 V N 0.442 120.350 119.914 -0.010 0.000 2.358 126 V HA -0.449 3.661 4.120 -0.017 0.000 0.246 126 V C 1.500 177.588 176.094 -0.011 0.000 1.047 126 V CA 4.143 66.435 62.300 -0.014 0.000 1.035 126 V CB -0.351 31.462 31.823 -0.017 0.000 0.658 126 V HN -0.554 7.544 8.190 -0.008 0.087 0.452 127 K N -0.538 119.859 120.400 -0.006 0.000 2.103 127 K HA -0.286 4.032 4.320 -0.003 0.000 0.204 127 K C 1.940 178.538 176.600 -0.004 0.000 1.052 127 K CA 3.159 59.444 56.287 -0.003 0.000 0.945 127 K CB -0.069 32.431 32.500 0.001 0.000 0.722 127 K HN -0.128 8.120 8.250 -0.005 0.000 0.443 128 A N -1.753 121.064 122.820 -0.005 0.000 2.015 128 A HA -0.256 4.062 4.320 -0.004 0.000 0.219 128 A C 1.554 179.132 177.584 -0.009 0.000 1.163 128 A CA 2.985 55.019 52.037 -0.006 0.000 0.646 128 A CB -0.655 18.342 19.000 -0.005 0.000 0.806 128 A HN -0.419 7.728 8.150 -0.004 0.000 0.448 129 K N -0.636 119.756 120.400 -0.013 0.000 2.007 129 K HA -0.243 4.067 4.320 -0.017 0.000 0.206 129 K C 2.271 178.859 176.600 -0.019 0.000 1.047 129 K CA 2.910 59.187 56.287 -0.018 0.000 0.937 129 K CB 0.059 32.545 32.500 -0.023 0.000 0.718 129 K HN -0.587 7.526 8.250 -0.012 0.130 0.438 130 I N -0.892 119.667 120.570 -0.017 0.000 2.423 130 I HA -0.534 3.623 4.170 -0.023 0.000 0.254 130 I C 1.897 178.007 176.117 -0.012 0.000 1.151 130 I CA 3.677 64.968 61.300 -0.016 0.000 1.421 130 I CB -0.360 37.633 38.000 -0.011 0.000 1.079 130 I HN -0.413 7.788 8.210 -0.016 0.000 0.431 131 Q N 0.166 119.960 119.800 -0.009 0.000 2.049 131 Q HA -0.356 4.114 4.340 -0.005 -0.133 0.198 131 Q C 2.247 178.242 176.000 -0.009 0.000 0.971 131 Q CA 3.693 59.492 55.803 -0.007 0.000 0.833 131 Q CB -0.365 28.370 28.738 -0.005 0.000 0.896 131 Q HN -0.473 7.662 8.270 -0.009 0.130 0.434 132 D N -2.434 117.959 120.400 -0.011 0.000 2.309 132 D HA -0.216 4.419 4.640 -0.009 0.000 0.212 132 D C 1.546 177.838 176.300 -0.014 0.000 0.968 132 D CA 2.457 56.450 54.000 -0.012 0.000 0.882 132 D CB 0.070 40.862 40.800 -0.013 0.000 0.918 132 D HN -0.641 7.647 8.370 -0.011 0.075 0.503 133 K N -2.023 118.368 120.400 -0.016 0.000 2.190 133 K HA 0.035 4.343 4.320 -0.019 0.000 0.202 133 K C 1.312 177.903 176.600 -0.015 0.000 1.045 133 K CA 1.423 57.698 56.287 -0.019 0.000 0.976 133 K CB 1.296 33.780 32.500 -0.027 0.000 0.849 133 K HN -0.641 7.437 8.250 -0.016 0.163 0.468 134 E N -3.687 116.505 120.200 -0.012 0.000 2.152 134 E HA 0.036 4.381 4.350 -0.008 0.000 0.195 134 E C 0.329 176.926 176.600 -0.006 0.000 0.934 134 E CA 0.680 57.075 56.400 -0.008 0.000 0.869 134 E CB 2.396 32.092 29.700 -0.006 0.000 0.842 134 E HN 0.053 8.288 8.360 -0.013 0.118 0.472 135 G N -1.348 107.449 108.800 -0.005 0.000 2.151 135 G HA2 -0.339 3.893 3.960 -0.004 0.000 0.156 135 G HA3 -0.339 3.619 3.960 -0.003 0.000 0.156 135 G C -0.792 174.107 174.900 -0.001 0.000 1.017 135 G CA -0.187 44.911 45.100 -0.003 0.000 0.686 135 G HN -0.556 7.667 8.290 -0.006 0.063 0.503 136 I N 1.533 122.103 120.570 -0.001 0.000 2.396 136 I HA 0.154 4.325 4.170 0.002 0.000 0.292 136 I C -1.796 174.322 176.117 0.002 0.000 0.999 136 I CA -3.072 58.229 61.300 0.002 0.000 1.310 136 I CB 0.725 38.727 38.000 0.004 0.000 1.404 136 I HN -0.521 7.688 8.210 -0.002 0.000 0.496 137 P HA 0.232 4.654 4.420 0.003 0.000 0.268 137 P C -1.469 175.834 177.300 0.005 0.000 1.205 137 P CA -1.555 61.547 63.100 0.004 0.000 0.771 137 P CB 0.073 31.775 31.700 0.004 0.000 0.858 138 P HA -0.119 4.440 4.420 0.006 -0.135 0.220 138 P C 0.590 177.895 177.300 0.008 0.000 1.152 138 P CA 2.220 65.324 63.100 0.006 0.000 0.812 138 P CB 0.409 32.112 31.700 0.005 0.000 0.792 139 D N -3.325 117.079 120.400 0.008 0.000 2.178 139 D HA -0.323 4.323 4.640 0.010 0.000 0.202 139 D C 1.733 178.039 176.300 0.009 0.000 0.974 139 D CA 3.217 57.222 54.000 0.009 0.000 0.841 139 D CB -0.600 40.205 40.800 0.007 0.000 0.953 139 D HN 0.186 8.560 8.370 0.006 0.000 0.478 140 Q N -2.888 116.917 119.800 0.009 0.000 2.376 140 Q HA -0.121 4.224 4.340 0.010 0.000 0.206 140 Q C 0.610 176.617 176.000 0.011 0.000 0.921 140 Q CA 1.230 57.039 55.803 0.009 0.000 0.911 140 Q CB 0.966 29.709 28.738 0.008 0.000 1.032 140 Q HN -0.138 8.021 8.270 0.008 0.116 0.510 141 Q N 0.667 120.473 119.800 0.011 0.000 2.271 141 Q HA -0.189 4.160 4.340 0.014 0.000 0.273 141 Q C -0.871 175.138 176.000 0.015 0.000 1.051 141 Q CA 1.417 57.227 55.803 0.013 0.000 0.901 141 Q CB 0.279 29.024 28.738 0.010 0.000 1.174 141 Q HN -0.493 7.680 8.270 0.009 0.103 0.385 142 R N 4.422 124.934 120.500 0.019 0.000 2.310 142 R HA 0.291 4.641 4.340 0.017 0.000 0.316 142 R C -1.052 175.264 176.300 0.027 0.000 1.004 142 R CA -1.852 54.260 56.100 0.020 0.000 0.900 142 R CB 0.841 31.153 30.300 0.020 0.000 1.152 142 R HN 0.394 8.677 8.270 0.021 0.000 0.513 143 L N 5.624 126.859 121.223 0.019 0.000 2.315 143 L HA 0.007 4.373 4.340 0.044 0.000 0.283 143 L C -1.285 175.601 176.870 0.026 0.000 1.089 143 L CA 0.140 54.994 54.840 0.024 0.000 0.833 143 L CB 0.239 42.296 42.059 -0.004 0.000 1.170 143 L HN 0.330 8.566 8.230 0.011 0.000 0.442 144 I N 3.034 123.655 120.570 0.084 0.000 2.460 144 I HA 0.600 4.953 4.170 0.038 -0.160 0.298 144 I C -1.197 175.050 176.117 0.216 0.000 0.989 144 I CA -3.309 58.048 61.300 0.095 0.000 1.173 144 I CB 1.570 39.608 38.000 0.064 0.000 1.338 144 I HN 0.488 8.768 8.210 0.116 0.000 0.456 145 F N 7.714 127.640 119.950 -0.039 0.000 3.034 145 F HA 0.241 4.827 4.527 0.098 0.000 0.371 145 F C -1.135 174.655 175.800 -0.016 0.000 1.233 145 F CA -1.030 56.962 58.000 -0.014 0.000 1.134 145 F CB 2.223 41.148 39.000 -0.124 0.000 1.495 145 F HN 0.309 8.669 8.300 0.099 0.000 0.563 146 A N 6.761 129.343 122.820 -0.397 0.000 2.665 146 A HA -0.393 3.759 4.320 -0.279 0.000 0.301 146 A C -0.504 176.980 177.584 -0.167 0.000 1.509 146 A CA 0.930 52.754 52.037 -0.355 0.000 0.789 146 A CB -1.778 16.891 19.000 -0.552 0.000 1.024 146 A HN 1.145 9.133 8.150 -0.270 0.000 0.460 147 G N -5.648 103.092 108.800 -0.101 0.000 2.164 147 G HA2 -0.281 3.652 3.960 -0.045 0.000 0.212 147 G HA3 -0.281 3.659 3.960 -0.034 0.000 0.212 147 G C -1.274 173.642 174.900 0.028 0.000 1.031 147 G CA -0.290 44.788 45.100 -0.037 0.000 0.730 147 G HN 0.163 8.373 8.290 -0.115 0.012 0.501 148 K N -2.182 118.241 120.400 0.038 0.000 2.501 148 K HA 0.217 4.600 4.320 0.106 0.000 0.252 148 K C -1.968 174.588 176.600 -0.075 0.000 0.934 148 K CA -1.352 54.963 56.287 0.046 0.000 0.797 148 K CB 2.269 34.830 32.500 0.101 0.000 1.270 148 K HN -0.539 7.636 8.250 0.019 0.086 0.431 149 Q N 4.434 124.208 119.800 -0.043 0.000 2.398 149 Q HA 0.356 4.837 4.340 -0.062 -0.179 0.251 149 Q C -0.102 175.834 176.000 -0.107 0.000 0.999 149 Q CA -1.366 54.407 55.803 -0.049 0.000 0.874 149 Q CB 0.071 28.829 28.738 0.033 0.000 1.215 149 Q HN 0.345 8.656 8.270 0.068 0.000 0.470 150 L N 6.986 128.065 121.223 -0.241 0.000 2.426 150 L HA 0.006 4.236 4.340 -0.183 0.000 0.271 150 L C -1.269 175.631 176.870 0.049 0.000 1.169 150 L CA 0.458 55.197 54.840 -0.169 0.000 0.836 150 L CB 0.384 42.321 42.059 -0.204 0.000 1.112 150 L HN -0.522 7.583 8.230 -0.208 0.000 0.465 151 E N -0.709 119.584 120.200 0.155 0.000 2.256 151 E HA 0.168 4.558 4.350 0.067 0.000 0.267 151 E C 0.494 177.139 176.600 0.074 0.000 0.892 151 E CA -1.713 54.748 56.400 0.101 0.000 0.775 151 E CB 3.443 33.210 29.700 0.111 0.000 1.207 151 E HN -0.010 8.519 8.360 0.282 0.000 0.420 152 D N 4.487 124.914 120.400 0.045 0.000 2.265 152 D HA -0.251 4.504 4.640 0.027 -0.099 0.208 152 D C 1.001 177.318 176.300 0.029 0.000 0.977 152 D CA 2.704 56.722 54.000 0.030 0.000 0.871 152 D CB -0.632 40.180 40.800 0.020 0.000 0.925 152 D HN 0.469 8.863 8.370 0.040 0.000 0.485 153 G N -2.316 106.504 108.800 0.033 0.000 2.813 153 G HA2 -0.162 3.807 3.960 0.015 0.000 0.209 153 G HA3 -0.162 3.810 3.960 0.020 0.000 0.209 153 G C -0.481 174.431 174.900 0.020 0.000 1.150 153 G CA -0.342 44.771 45.100 0.022 0.000 0.785 153 G HN 0.149 8.422 8.290 0.040 0.041 0.535 154 R N -0.731 119.792 120.500 0.039 0.000 2.730 154 R HA 0.325 4.664 4.340 -0.001 0.000 0.228 154 R C -1.433 174.887 176.300 0.034 0.000 1.312 154 R CA -1.312 54.806 56.100 0.031 0.000 1.093 154 R CB 2.456 32.793 30.300 0.061 0.000 1.583 154 R HN -0.134 7.987 8.270 0.059 0.184 0.535 155 T N -4.980 109.590 114.554 0.027 0.000 2.916 155 T HA 0.418 4.883 4.350 0.019 -0.103 0.292 155 T C 0.107 174.830 174.700 0.037 0.000 1.064 155 T CA -1.734 60.378 62.100 0.020 0.000 1.011 155 T CB 2.956 71.822 68.868 -0.003 0.000 1.152 155 T HN -0.219 8.025 8.240 0.006 0.000 0.510 156 L N -0.196 121.031 121.223 0.007 0.000 2.083 156 L HA -0.308 4.012 4.340 -0.033 0.000 0.209 156 L C 1.517 178.371 176.870 -0.027 0.000 1.083 156 L CA 3.569 58.395 54.840 -0.024 0.000 0.752 156 L CB 0.028 42.062 42.059 -0.041 0.000 0.899 156 L HN 0.171 8.400 8.230 -0.001 0.000 0.433 157 S N -1.155 114.536 115.700 -0.016 0.000 2.461 157 S HA -0.284 4.176 4.470 -0.016 0.000 0.228 157 S C 1.355 175.945 174.600 -0.018 0.000 1.005 157 S CA 2.713 60.904 58.200 -0.015 0.000 0.942 157 S CB -0.490 62.703 63.200 -0.011 0.000 0.776 157 S HN -0.594 7.709 8.310 -0.012 0.000 0.514 158 D N 1.611 121.995 120.400 -0.028 0.000 2.182 158 D HA -0.232 4.357 4.640 -0.086 0.000 0.201 158 D C 0.716 176.924 176.300 -0.153 0.000 0.986 158 D CA 3.032 56.977 54.000 -0.092 0.000 0.847 158 D CB -0.301 40.428 40.800 -0.117 0.000 0.942 158 D HN 0.335 8.545 8.370 -0.013 0.152 0.467 159 Y N -3.778 116.476 120.300 -0.076 0.000 2.500 159 Y HA -0.045 4.494 4.550 -0.020 0.000 0.270 159 Y C -0.672 175.189 175.900 -0.065 0.000 1.134 159 Y CA 0.428 58.481 58.100 -0.079 0.000 1.293 159 Y CB 1.161 39.519 38.460 -0.171 0.000 1.063 159 Y HN -0.828 7.485 8.280 0.088 0.020 0.534 160 N N -2.656 116.073 118.700 0.048 0.000 3.006 160 N HA -0.351 4.466 4.740 0.029 -0.059 0.246 160 N C -1.553 173.965 175.510 0.013 0.000 1.128 160 N CA 0.756 53.836 53.050 0.049 0.000 0.697 160 N CB -1.877 36.675 38.487 0.109 0.000 1.057 160 N HN -0.510 7.688 8.380 0.021 0.195 0.557 161 I N -0.237 120.269 120.570 -0.107 0.000 2.365 161 I HA -0.041 4.043 4.170 -0.142 0.000 0.291 161 I C -0.874 175.228 176.117 -0.026 0.000 1.004 161 I CA 0.312 61.511 61.300 -0.169 0.000 1.311 161 I CB 0.664 38.458 38.000 -0.343 0.000 1.401 161 I HN -0.055 8.100 8.210 -0.092 0.000 0.491 162 Q N 5.888 125.713 119.800 0.042 0.000 2.427 162 Q HA 0.264 4.623 4.340 0.032 0.000 0.232 162 Q C -0.559 175.477 176.000 0.060 0.000 1.018 162 Q CA -2.429 53.405 55.803 0.051 0.000 0.965 162 Q CB 1.695 30.474 28.738 0.068 0.000 1.232 162 Q HN 0.144 8.469 8.270 0.092 0.000 0.510 163 K N -0.019 120.416 120.400 0.058 0.000 2.295 163 K HA -0.243 4.117 4.320 0.066 0.000 0.270 163 K C 0.158 176.821 176.600 0.106 0.000 1.011 163 K CA 0.867 57.197 56.287 0.071 0.000 0.953 163 K CB -0.114 32.419 32.500 0.056 0.000 0.956 163 K HN 0.193 8.473 8.250 0.050 0.000 0.477 164 E N -1.002 119.296 120.200 0.162 0.000 3.070 164 E HA -0.424 4.295 4.350 0.472 -0.086 0.285 164 E C -1.222 175.508 176.600 0.218 0.000 0.972 164 E CA 1.144 57.708 56.400 0.274 0.000 0.915 164 E CB -1.180 28.625 29.700 0.176 0.000 1.466 164 E HN 0.616 8.979 8.360 0.145 0.084 0.432 165 S N -2.670 113.152 115.700 0.203 0.000 2.598 165 S HA -0.179 4.386 4.470 0.157 0.000 0.256 165 S C -0.754 173.976 174.600 0.216 0.000 1.350 165 S CA 2.053 60.371 58.200 0.197 0.000 0.984 165 S CB 0.997 64.324 63.200 0.211 0.000 0.930 165 S HN -0.587 7.787 8.310 0.177 0.043 0.577 166 T N 3.323 117.980 114.554 0.172 0.000 2.985 166 T HA 0.309 4.913 4.350 0.161 -0.157 0.315 166 T C -1.377 173.342 174.700 0.032 0.000 1.001 166 T CA -0.071 62.069 62.100 0.068 0.000 1.016 166 T CB 0.745 69.551 68.868 -0.104 0.000 0.993 166 T HN 0.006 8.391 8.240 0.242 0.000 0.454 167 L N 4.554 125.790 121.223 0.021 0.000 2.335 167 L HA 0.377 4.916 4.340 0.212 -0.071 0.268 167 L C -1.305 175.420 176.870 -0.241 0.000 1.016 167 L CA -1.539 53.327 54.840 0.044 0.000 0.805 167 L CB 2.755 44.891 42.059 0.129 0.000 1.311 167 L HN 1.146 9.302 8.230 0.059 0.110 0.456 168 H N -1.610 117.500 119.070 0.066 0.000 2.727 168 H HA 0.506 5.297 4.556 0.042 -0.210 0.330 168 H C -1.171 174.174 175.328 0.028 0.000 0.986 168 H CA -1.417 54.653 56.048 0.038 0.000 1.251 168 H CB 1.735 31.506 29.762 0.015 0.000 1.493 168 H HN 0.284 8.731 8.280 0.278 0.000 0.515 169 L N 5.947 127.234 121.223 0.107 0.000 2.350 169 L HA 0.319 4.847 4.340 0.063 -0.149 0.275 169 L C -1.725 175.184 176.870 0.063 0.000 1.099 169 L CA -0.851 54.030 54.840 0.067 0.000 0.808 169 L CB 1.715 43.797 42.059 0.039 0.000 1.149 169 L HN -0.029 8.249 8.230 0.081 0.000 0.442 170 V N 5.373 125.314 119.914 0.045 0.000 2.733 170 V HA 0.214 4.355 4.120 0.034 0.000 0.306 170 V C -1.869 174.239 176.094 0.023 0.000 1.084 170 V CA -0.951 61.369 62.300 0.034 0.000 0.905 170 V CB 3.740 35.582 31.823 0.030 0.000 1.010 170 V HN -0.162 8.052 8.190 0.040 0.000 0.424 171 L N 6.142 127.377 121.223 0.019 0.000 2.265 171 L HA 0.207 4.720 4.340 0.014 -0.166 0.288 171 L C -0.417 176.460 176.870 0.012 0.000 1.058 171 L CA -1.035 53.813 54.840 0.014 0.000 0.809 171 L CB 0.960 43.026 42.059 0.012 0.000 1.179 171 L HN 0.348 8.590 8.230 0.020 0.000 0.429 172 R N 7.053 127.559 120.500 0.011 0.000 2.391 172 R HA 0.190 4.536 4.340 0.009 0.000 0.310 172 R C -1.691 174.614 176.300 0.008 0.000 1.174 172 R CA -0.464 55.641 56.100 0.009 0.000 1.118 172 R CB -0.727 29.579 30.300 0.010 0.000 1.134 172 R HN -0.011 8.266 8.270 0.011 0.000 0.524 173 L N 1.107 122.334 121.223 0.007 0.000 2.403 173 L HA 0.520 4.863 4.340 0.006 0.000 0.253 173 L C -1.373 175.500 176.870 0.005 0.000 1.045 173 L CA -1.437 53.407 54.840 0.006 0.000 0.845 173 L CB 2.029 44.091 42.059 0.006 0.000 1.447 173 L HN -0.571 7.664 8.230 0.007 0.000 0.411 174 R N -0.296 120.207 120.500 0.005 0.000 2.623 174 R HA 0.057 4.399 4.340 0.004 0.000 0.271 174 R C -0.715 175.587 176.300 0.004 0.000 1.043 174 R CA 0.244 56.347 56.100 0.004 0.000 1.083 174 R CB 0.129 30.431 30.300 0.003 0.000 0.974 174 R HN 0.215 8.488 8.270 0.004 0.000 0.436 175 G N 2.011 110.813 108.800 0.003 0.000 4.262 175 G HA2 -0.027 3.935 3.960 0.003 0.000 0.140 175 G HA3 -0.027 3.935 3.960 0.003 0.000 0.140 175 G C -1.445 173.456 174.900 0.003 0.000 1.200 175 G CA -0.133 44.969 45.100 0.003 0.000 1.048 175 G HN 0.367 8.659 8.290 0.003 0.000 0.358 176 G N 0.000 108.801 108.800 0.002 0.000 5.446 176 G HA2 0.000 nan 3.960 nan 0.000 0.244 176 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 176 G CA 0.000 45.101 45.100 0.002 0.000 0.502 176 G HN 0.000 8.292 8.290 0.003 0.000 0.925