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 2o2o_1_A DATA FIRST_RESID 92 DATA SEQUENCE TNKRGERRRR RCQVAFSYLP QNDDELELKV GDIIEVVGEV EEGWWEGVLN DATA SEQUENCE GKTGMFPSNF IKELSGESDE LGISQ 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 92 T HA 0.000 4.406 4.350 0.093 0.000 0.000 92 T C 0.000 174.741 174.700 0.069 0.000 0.000 92 T CA 0.000 62.144 62.100 0.074 0.000 0.000 92 T CB 0.000 68.894 68.868 0.043 0.000 0.000 93 N N 5.001 123.754 118.700 0.088 0.000 3.178 93 N HA 0.055 4.825 4.740 0.050 0.000 0.300 93 N C 0.170 175.712 175.510 0.055 0.000 1.242 93 N CA -0.645 52.445 53.050 0.066 0.000 1.192 93 N CB -1.463 37.066 38.487 0.071 0.000 1.463 93 N HN 0.461 9.304 8.380 0.121 -0.391 0.539 94 K N 0.034 120.460 120.400 0.044 0.000 2.418 94 K HA -0.026 4.316 4.320 0.036 0.000 0.195 94 K C 0.468 177.079 176.600 0.018 0.000 1.035 94 K CA 1.782 58.088 56.287 0.033 0.000 1.003 94 K CB -0.123 32.395 32.500 0.029 0.000 0.793 94 K HN -0.244 7.975 8.250 0.042 0.056 0.494 95 R N -0.189 120.321 120.500 0.017 0.000 2.328 95 R HA -0.187 4.158 4.340 0.007 0.000 0.207 95 R C 0.689 176.991 176.300 0.004 0.000 1.056 95 R CA 0.646 56.752 56.100 0.010 0.000 1.016 95 R CB -0.344 29.962 30.300 0.011 0.000 0.872 95 R HN 0.139 8.375 8.270 0.023 0.048 0.471 96 G N 0.111 108.913 108.800 0.003 0.000 2.679 96 G HA2 -0.137 3.818 3.960 -0.008 0.000 0.158 96 G HA3 -0.137 3.814 3.960 -0.014 0.000 0.158 96 G C -0.415 174.475 174.900 -0.016 0.000 1.702 96 G CA -0.164 44.931 45.100 -0.009 0.000 1.041 96 G HN -0.753 7.445 8.290 0.009 0.098 0.507 97 E N -0.237 119.946 120.200 -0.029 0.000 2.482 97 E HA -0.105 4.231 4.350 -0.024 0.000 0.196 97 E C -0.215 176.371 176.600 -0.023 0.000 1.047 97 E CA 0.529 56.911 56.400 -0.030 0.000 0.869 97 E CB -0.072 29.602 29.700 -0.043 0.000 0.836 97 E HN 0.231 8.567 8.360 -0.039 0.000 0.520 98 R N -3.850 116.639 120.500 -0.019 0.000 3.787 98 R HA -0.381 3.956 4.340 -0.005 0.000 0.522 98 R C -0.748 175.544 176.300 -0.013 0.000 0.298 98 R CA 0.472 56.566 56.100 -0.011 0.000 1.623 98 R CB -0.888 29.408 30.300 -0.007 0.000 1.117 98 R HN -0.187 8.013 8.270 -0.020 0.059 0.540 99 R N -2.285 118.211 120.500 -0.007 0.000 3.650 99 R HA -0.543 3.796 4.340 -0.002 0.000 0.480 99 R C 0.065 176.357 176.300 -0.012 0.000 0.346 99 R CA 3.157 59.253 56.100 -0.006 0.000 0.668 99 R CB -0.160 30.136 30.300 -0.006 0.000 0.638 99 R HN 0.398 8.667 8.270 -0.002 0.000 0.332 100 R N 0.197 120.686 120.500 -0.017 0.000 2.202 100 R HA 0.417 5.062 4.340 -0.023 -0.319 0.334 100 R C -0.321 175.954 176.300 -0.042 0.000 1.036 100 R CA -1.069 55.017 56.100 -0.024 0.000 0.878 100 R CB 0.160 30.450 30.300 -0.017 0.000 1.067 100 R HN -0.226 8.035 8.270 -0.015 0.000 0.457 101 R N 3.222 123.682 120.500 -0.066 0.000 2.621 101 R HA 0.183 4.474 4.340 -0.083 0.000 0.292 101 R C -1.548 174.672 176.300 -0.134 0.000 0.969 101 R CA -2.564 53.474 56.100 -0.104 0.000 0.887 101 R CB 4.023 34.240 30.300 -0.138 0.000 1.180 101 R HN 0.274 8.564 8.270 -0.064 -0.059 0.450 102 R N 3.596 124.020 120.500 -0.126 0.000 2.265 102 R HA 0.409 4.857 4.340 -0.082 -0.158 0.319 102 R C -1.172 175.022 176.300 -0.177 0.000 1.006 102 R CA -0.764 55.269 56.100 -0.112 0.000 0.880 102 R CB -0.094 30.163 30.300 -0.071 0.000 1.077 102 R HN 0.234 8.436 8.270 -0.113 0.000 0.454 103 C N 0.744 119.939 119.300 -0.174 0.000 2.614 103 C HA 0.479 4.779 4.460 -0.267 0.000 0.320 103 C C -1.357 173.559 174.990 -0.124 0.000 1.200 103 C CA -3.279 55.599 59.018 -0.235 0.000 1.700 103 C CB 4.437 31.929 27.740 -0.414 0.000 2.275 103 C HN 0.459 8.507 8.230 -0.095 0.125 0.492 104 Q N 3.442 123.169 119.800 -0.122 0.000 2.256 104 Q HA 0.704 5.141 4.340 -0.089 -0.150 0.257 104 Q C -1.711 174.214 176.000 -0.125 0.000 0.936 104 Q CA -1.317 54.424 55.803 -0.103 0.000 0.903 104 Q CB 2.624 31.307 28.738 -0.091 0.000 1.263 104 Q HN 0.386 8.575 8.270 -0.135 0.000 0.440 105 V N 3.625 123.450 119.914 -0.147 0.000 2.532 105 V HA 0.261 4.263 4.120 -0.197 0.000 0.295 105 V C -2.469 173.523 176.094 -0.171 0.000 1.041 105 V CA -2.726 59.462 62.300 -0.186 0.000 0.926 105 V CB 3.039 34.713 31.823 -0.248 0.000 0.992 105 V HN 1.095 9.090 8.190 -0.121 0.123 0.457 106 A N 7.321 130.028 122.820 -0.188 0.000 2.336 106 A HA 0.405 4.440 4.320 -0.474 0.000 0.291 106 A C -0.489 177.038 177.584 -0.095 0.000 1.266 106 A CA -0.802 51.011 52.037 -0.373 0.000 0.891 106 A CB 1.761 20.394 19.000 -0.612 0.000 1.366 106 A HN 0.585 8.533 8.150 -0.138 0.119 0.507 107 F N -3.255 116.780 119.950 0.143 0.000 2.025 107 F HA -0.244 4.436 4.527 0.035 -0.132 0.297 107 F C -0.153 175.627 175.800 -0.033 0.000 1.132 107 F CA 2.957 60.996 58.000 0.064 0.000 1.191 107 F CB -0.078 38.979 39.000 0.095 0.000 0.963 107 F HN 0.158 8.240 8.300 -0.364 0.000 0.481 108 S N -3.491 112.234 115.700 0.041 0.000 2.745 108 S HA 0.287 4.905 4.470 -0.129 -0.226 0.283 108 S C -1.186 172.921 174.600 -0.821 0.000 1.170 108 S CA -1.377 56.637 58.200 -0.310 0.000 1.119 108 S CB 0.636 63.677 63.200 -0.265 0.000 1.035 108 S HN -0.620 7.796 8.310 0.177 0.000 0.483 109 Y N 8.761 128.775 120.300 -0.478 0.000 2.600 109 Y HA 0.097 4.265 4.550 -0.636 0.000 0.351 109 Y C -1.654 174.120 175.900 -0.211 0.000 1.042 109 Y CA -1.019 56.871 58.100 -0.350 0.000 1.333 109 Y CB 0.353 38.794 38.460 -0.032 0.000 1.172 109 Y HN 0.855 9.013 8.280 -0.025 0.107 0.517 110 L N 1.887 122.802 121.223 -0.513 0.000 2.612 110 L HA 0.478 4.679 4.340 -0.232 0.000 0.230 110 L C -0.919 175.769 176.870 -0.303 0.000 1.140 110 L CA -1.153 53.487 54.840 -0.333 0.000 0.896 110 L CB -2.263 39.630 42.059 -0.276 0.000 1.065 110 L HN -0.220 7.564 8.230 -0.701 0.025 0.447 111 P HA 0.122 4.396 4.420 -0.244 0.000 0.255 111 P C -1.112 176.092 177.300 -0.159 0.000 1.427 111 P CA -0.911 61.973 63.100 -0.361 0.000 0.863 111 P CB -1.284 30.010 31.700 -0.677 0.000 1.444 112 Q N -0.201 119.533 119.800 -0.110 0.000 2.307 112 Q HA -0.099 4.350 4.340 -0.012 -0.116 0.259 112 Q C -0.516 175.471 176.000 -0.021 0.000 0.998 112 Q CA 0.442 56.223 55.803 -0.037 0.000 0.923 112 Q CB 0.266 28.992 28.738 -0.019 0.000 1.196 112 Q HN -0.426 7.676 8.270 -0.128 0.091 0.416 113 N N 5.690 124.389 118.700 -0.001 0.000 2.571 113 N HA 0.056 4.795 4.740 -0.002 0.000 0.195 113 N C 0.166 175.683 175.510 0.011 0.000 1.040 113 N CA 1.672 54.725 53.050 0.005 0.000 0.890 113 N CB 1.926 40.420 38.487 0.012 0.000 1.233 113 N HN 0.763 9.726 8.380 0.009 -0.578 0.435 114 D N -1.636 118.775 120.400 0.020 0.000 2.514 114 D HA 0.167 4.816 4.640 0.016 0.000 0.249 114 D C -1.329 174.985 176.300 0.023 0.000 1.036 114 D CA 2.217 56.229 54.000 0.020 0.000 0.911 114 D CB 1.993 42.806 40.800 0.022 0.000 1.145 114 D HN -0.350 8.466 8.370 0.025 -0.431 0.495 115 D N -2.009 118.409 120.400 0.031 0.000 3.460 115 D HA 0.002 4.662 4.640 0.034 0.000 0.180 115 D C -1.869 174.465 176.300 0.056 0.000 1.278 115 D CA 0.509 54.531 54.000 0.038 0.000 1.561 115 D CB 0.581 41.400 40.800 0.032 0.000 1.042 115 D HN -0.084 8.307 8.370 0.035 0.000 0.799 116 E N -2.127 118.114 120.200 0.068 0.000 2.303 116 E HA 0.251 4.784 4.350 0.122 -0.110 0.254 116 E C -1.206 175.476 176.600 0.138 0.000 0.979 116 E CA -1.221 55.249 56.400 0.116 0.000 0.843 116 E CB 2.647 32.425 29.700 0.130 0.000 1.245 116 E HN -0.426 7.964 8.360 0.051 0.000 0.413 117 L N -4.549 116.817 121.223 0.239 0.000 2.360 117 L HA 0.281 4.721 4.340 0.167 0.000 0.271 117 L C -0.900 176.148 176.870 0.297 0.000 1.057 117 L CA -0.803 54.191 54.840 0.257 0.000 0.803 117 L CB 2.021 44.264 42.059 0.306 0.000 1.207 117 L HN -0.047 8.380 8.230 0.329 0.000 0.445 118 E N 1.067 121.386 120.200 0.198 0.000 2.185 118 E HA 0.416 5.139 4.350 0.142 -0.289 0.261 118 E C -1.300 175.385 176.600 0.142 0.000 0.879 118 E CA -1.937 54.545 56.400 0.137 0.000 0.756 118 E CB 2.388 32.111 29.700 0.039 0.000 1.152 118 E HN -0.022 8.435 8.360 0.161 0.000 0.416 119 L N 6.439 127.765 121.223 0.172 0.000 2.283 119 L HA 0.369 4.882 4.340 0.078 -0.127 0.281 119 L C -0.180 176.710 176.870 0.034 0.000 1.033 119 L CA -0.945 53.953 54.840 0.097 0.000 0.848 119 L CB -0.578 41.525 42.059 0.074 0.000 1.226 119 L HN 0.496 8.773 8.230 0.250 0.103 0.429 120 K N 6.925 127.336 120.400 0.018 0.000 2.021 120 K HA -0.128 4.184 4.320 -0.014 0.000 0.205 120 K C 0.534 177.143 176.600 0.015 0.000 1.047 120 K CA 3.128 59.417 56.287 0.004 0.000 0.943 120 K CB 0.193 32.698 32.500 0.007 0.000 0.725 120 K HN 0.723 9.292 8.250 0.023 -0.305 0.439 121 V N -6.341 113.584 119.914 0.019 0.000 3.426 121 V HA 0.200 4.465 4.120 0.090 -0.091 0.271 121 V C -0.333 175.744 176.094 -0.029 0.000 1.530 121 V CA -0.669 61.654 62.300 0.038 0.000 1.021 121 V CB 2.327 34.179 31.823 0.048 0.000 0.824 121 V HN -0.189 8.006 8.190 0.009 0.000 0.432 122 G N -0.861 107.912 108.800 -0.045 0.000 3.405 122 G HA2 -0.104 4.129 3.960 -0.124 0.000 0.237 122 G HA3 -0.104 3.803 3.960 -0.087 0.000 0.237 122 G C -1.943 172.924 174.900 -0.055 0.000 3.921 122 G CA 0.107 45.157 45.100 -0.082 0.000 0.434 122 G HN -0.558 7.718 8.290 -0.023 0.000 0.286 123 D N 1.442 121.812 120.400 -0.051 0.000 2.277 123 D HA 0.286 4.915 4.640 -0.018 0.000 0.250 123 D C -1.253 175.023 176.300 -0.039 0.000 1.032 123 D CA -0.703 53.281 54.000 -0.028 0.000 0.947 123 D CB 3.257 44.056 40.800 -0.000 0.000 1.159 123 D HN -0.426 7.904 8.370 -0.066 0.000 0.460 124 I N 0.227 120.785 120.570 -0.019 0.000 2.377 124 I HA 0.479 4.773 4.170 -0.040 -0.148 0.293 124 I C -0.447 175.680 176.117 0.016 0.000 0.987 124 I CA -0.725 60.563 61.300 -0.020 0.000 1.185 124 I CB 1.716 39.699 38.000 -0.027 0.000 1.341 124 I HN 0.175 8.379 8.210 -0.008 0.000 0.455 125 I N 4.911 125.501 120.570 0.034 0.000 2.863 125 I HA 0.593 4.989 4.170 0.112 -0.160 0.311 125 I C -0.644 175.502 176.117 0.049 0.000 1.026 125 I CA -3.676 57.689 61.300 0.108 0.000 1.077 125 I CB 2.223 40.411 38.000 0.314 0.000 1.262 125 I HN 1.136 9.231 8.210 0.001 0.116 0.461 126 E N 1.454 121.684 120.200 0.050 0.000 2.621 126 E HA 0.397 4.926 4.350 -0.037 -0.201 0.263 126 E C -0.036 176.565 176.600 0.002 0.000 1.033 126 E CA -0.472 55.926 56.400 -0.002 0.000 0.778 126 E CB 0.664 30.357 29.700 -0.012 0.000 1.426 126 E HN -0.196 8.212 8.360 0.080 0.000 0.394 127 V N 3.189 123.093 119.914 -0.016 0.000 3.505 127 V HA 0.162 4.249 4.120 -0.021 0.020 0.200 127 V C -0.483 175.596 176.094 -0.026 0.000 1.192 127 V CA 0.894 63.179 62.300 -0.025 0.000 1.397 127 V CB 0.705 32.502 31.823 -0.044 0.000 1.403 127 V HN 0.827 8.916 8.190 -0.052 0.069 0.489 128 V N -1.002 118.905 119.914 -0.010 0.000 3.485 128 V HA 0.484 4.916 4.120 -0.002 -0.312 0.280 128 V C 0.593 176.699 176.094 0.021 0.000 1.495 128 V CA -1.427 60.881 62.300 0.013 0.000 1.018 128 V CB 1.471 33.315 31.823 0.035 0.000 0.818 128 V HN 0.019 8.212 8.190 0.005 0.000 0.436 129 G N 0.918 109.701 108.800 -0.027 0.000 2.575 129 G HA2 -0.397 3.263 3.960 -0.501 0.000 0.267 129 G HA3 -0.397 3.495 3.960 -0.114 0.000 0.267 129 G C -0.057 174.993 174.900 0.250 0.000 1.264 129 G CA 0.370 45.396 45.100 -0.122 0.000 0.935 129 G HN -0.500 7.695 8.290 -0.046 0.068 0.568 130 E N 2.418 122.753 120.200 0.226 0.000 2.501 130 E HA -0.269 4.502 4.350 0.703 0.000 0.203 130 E C 1.297 178.055 176.600 0.262 0.000 1.072 130 E CA 1.318 57.950 56.400 0.387 0.000 0.885 130 E CB -0.746 29.100 29.700 0.243 0.000 0.813 130 E HN 0.334 8.731 8.360 0.061 0.000 0.556 131 V N -0.915 119.122 119.914 0.204 0.000 2.594 131 V HA -0.336 3.833 4.120 0.082 0.000 0.253 131 V C 0.723 176.869 176.094 0.086 0.000 1.069 131 V CA 2.826 65.192 62.300 0.110 0.000 1.082 131 V CB -0.036 31.831 31.823 0.073 0.000 0.680 131 V HN -0.175 7.991 8.190 0.229 0.161 0.469 132 E N -3.131 117.156 120.200 0.144 0.000 2.411 132 E HA 0.135 4.454 4.350 -0.053 0.000 0.204 132 E C -0.582 176.065 176.600 0.078 0.000 1.059 132 E CA -1.731 54.699 56.400 0.049 0.000 1.112 132 E CB -1.320 28.431 29.700 0.086 0.000 1.168 132 E HN -0.751 7.723 8.360 0.258 0.040 0.445 133 E N -2.312 117.959 120.200 0.118 0.000 1.171 133 E HA -0.544 4.349 4.350 0.206 -0.420 0.344 133 E C 0.485 177.241 176.600 0.261 0.000 0.544 133 E CA 0.896 57.393 56.400 0.162 0.000 1.283 133 E CB -1.931 27.821 29.700 0.087 0.000 0.485 133 E HN -0.436 7.874 8.360 0.096 0.108 0.366 134 G N 1.272 110.201 108.800 0.215 0.000 2.195 134 G HA2 -0.387 3.542 3.960 -0.052 0.000 0.246 134 G HA3 -0.387 3.672 3.960 0.165 0.000 0.246 134 G C -1.509 173.200 174.900 -0.319 0.000 0.984 134 G CA 0.292 45.420 45.100 0.046 0.000 0.633 134 G HN 0.870 9.704 8.290 0.247 -0.395 0.525 135 W N -2.047 118.929 121.300 -0.539 0.000 2.950 135 W HA 0.738 4.905 4.660 -0.821 0.000 0.340 135 W C -1.864 174.361 176.519 -0.489 0.000 1.139 135 W CA -2.467 54.519 57.345 -0.598 0.000 1.188 135 W CB 2.554 31.872 29.460 -0.238 0.000 1.426 135 W HN -0.919 7.171 8.180 0.207 0.214 0.531 136 W N -4.170 117.234 121.300 0.174 0.000 3.029 136 W HA 0.529 5.364 4.660 0.001 -0.175 0.339 136 W C -1.656 174.646 176.519 -0.361 0.000 1.198 136 W CA -2.142 55.170 57.345 -0.055 0.000 1.148 136 W CB 3.995 33.462 29.460 0.012 0.000 1.451 136 W HN 0.998 9.159 8.180 -0.031 0.000 0.564 137 E N -0.800 119.340 120.200 -0.099 0.000 2.274 137 E HA 0.511 4.699 4.350 -0.376 -0.064 0.269 137 E C -1.396 175.091 176.600 -0.188 0.000 0.891 137 E CA -0.940 55.329 56.400 -0.218 0.000 0.784 137 E CB 3.602 33.264 29.700 -0.065 0.000 1.225 137 E HN 0.246 8.639 8.360 0.054 0.000 0.412 138 G N 0.751 109.415 108.800 -0.228 0.000 2.490 138 G HA2 0.364 4.297 3.960 -0.046 0.000 0.308 138 G HA3 0.364 4.282 3.960 -0.070 0.000 0.308 138 G C -3.535 171.366 174.900 0.002 0.000 1.286 138 G CA 0.372 45.422 45.100 -0.084 0.000 0.825 138 G HN 0.398 8.386 8.290 -0.289 0.128 0.479 139 V N -0.519 119.426 119.914 0.051 0.000 2.680 139 V HA 0.630 4.962 4.120 0.087 -0.160 0.309 139 V C -2.367 173.792 176.094 0.107 0.000 1.052 139 V CA -2.467 59.879 62.300 0.076 0.000 0.908 139 V CB 4.106 35.957 31.823 0.047 0.000 1.001 139 V HN -0.432 7.785 8.190 0.045 0.000 0.431 140 L N 5.245 126.538 121.223 0.117 0.000 2.372 140 L HA 0.699 5.097 4.340 0.097 0.000 0.273 140 L C -0.834 176.082 176.870 0.076 0.000 0.989 140 L CA -0.646 54.260 54.840 0.110 0.000 0.841 140 L CB 2.077 44.230 42.059 0.157 0.000 1.225 140 L HN 1.012 9.169 8.230 0.115 0.141 0.414 141 N N 7.147 125.879 118.700 0.054 0.000 2.681 141 N HA -0.393 4.366 4.740 0.030 0.000 0.250 141 N C -0.093 175.439 175.510 0.037 0.000 1.133 141 N CA 1.429 54.502 53.050 0.039 0.000 0.732 141 N CB -0.940 37.568 38.487 0.036 0.000 1.107 141 N HN 1.154 9.565 8.380 0.051 0.000 0.559 142 G N -5.818 103.007 108.800 0.041 0.000 2.195 142 G HA2 -0.430 3.549 3.960 0.032 0.000 0.224 142 G HA3 -0.430 3.548 3.960 0.030 0.000 0.224 142 G C -1.084 173.842 174.900 0.043 0.000 0.990 142 G CA -0.175 44.947 45.100 0.036 0.000 0.639 142 G HN 0.134 8.392 8.290 0.047 0.060 0.514 143 K N 3.580 124.015 120.400 0.057 0.000 2.263 143 K HA 0.236 4.590 4.320 0.057 0.000 0.282 143 K C -0.879 175.774 176.600 0.087 0.000 1.089 143 K CA -1.482 54.846 56.287 0.069 0.000 0.907 143 K CB 0.526 33.073 32.500 0.078 0.000 1.148 143 K HN 0.098 8.168 8.250 0.061 0.216 0.470 144 T N 7.552 122.150 114.554 0.072 0.000 2.918 144 T HA 0.484 5.024 4.350 0.074 -0.146 0.283 144 T C -0.481 174.272 174.700 0.087 0.000 1.001 144 T CA -0.576 61.566 62.100 0.069 0.000 1.041 144 T CB 1.869 70.763 68.868 0.042 0.000 1.028 144 T HN 0.228 8.504 8.240 0.059 0.000 0.511 145 G N 1.786 110.631 108.800 0.075 0.000 2.510 145 G HA2 0.183 4.199 3.960 0.094 0.000 0.277 145 G HA3 0.183 4.339 3.960 0.197 -0.078 0.277 145 G C -2.982 171.913 174.900 -0.009 0.000 1.223 145 G CA 0.438 45.598 45.100 0.099 0.000 0.887 145 G HN 0.732 8.933 8.290 0.039 0.113 0.485 146 M N -0.247 119.358 119.600 0.008 0.000 2.449 146 M HA 0.190 4.343 4.480 -0.646 -0.061 0.291 146 M C -2.890 173.411 176.300 0.001 0.000 1.148 146 M CA -0.329 54.838 55.300 -0.222 0.000 0.925 146 M CB 2.801 35.372 32.600 -0.048 0.000 1.767 146 M HN -0.217 8.203 8.290 0.217 0.000 0.503 147 F N -1.813 118.208 119.950 0.118 0.000 2.603 147 F HA 0.881 5.665 4.527 0.428 0.000 0.317 147 F C -1.717 174.059 175.800 -0.040 0.000 1.066 147 F CA -3.735 54.264 58.000 -0.001 0.000 0.941 147 F CB 1.089 39.597 39.000 -0.819 0.000 1.291 147 F HN 0.797 8.384 8.300 -1.013 0.105 0.472 148 P HA 0.200 4.213 4.420 -0.678 0.000 0.243 148 P C -0.906 176.023 177.300 -0.619 0.000 1.668 148 P CA -0.553 62.205 63.100 -0.570 0.000 0.898 148 P CB -0.738 30.414 31.700 -0.915 0.000 1.637 149 S N -4.336 111.137 115.700 -0.379 0.000 3.477 149 S HA -0.511 3.890 4.470 -0.249 -0.080 0.357 149 S C 0.332 174.698 174.600 -0.390 0.000 1.083 149 S CA 1.266 59.142 58.200 -0.540 0.000 1.042 149 S CB -0.781 61.627 63.200 -1.322 0.000 0.911 149 S HN 0.208 8.400 8.310 0.021 0.131 0.490 150 N N -1.555 116.950 118.700 -0.325 0.000 2.220 150 N HA -0.241 4.238 4.740 -0.434 0.000 0.182 150 N C 1.135 176.330 175.510 -0.525 0.000 1.023 150 N CA 3.163 55.954 53.050 -0.430 0.000 0.856 150 N CB 0.111 38.350 38.487 -0.413 0.000 0.997 150 N HN 0.027 8.268 8.380 -0.222 0.006 0.429 151 F N -4.329 115.599 119.950 -0.038 0.000 2.714 151 F HA 0.027 4.598 4.527 0.072 0.000 0.294 151 F C -0.829 174.878 175.800 -0.156 0.000 1.120 151 F CA 0.167 58.163 58.000 -0.007 0.000 1.398 151 F CB 0.456 39.524 39.000 0.113 0.000 1.120 151 F HN -0.381 7.930 8.300 0.019 0.000 0.589 152 I N -0.754 119.724 120.570 -0.154 0.000 2.382 152 I HA 0.319 4.555 4.170 -0.157 -0.161 0.286 152 I C -2.258 173.923 176.117 0.108 0.000 1.002 152 I CA -1.152 60.033 61.300 -0.192 0.000 1.135 152 I CB 2.142 39.732 38.000 -0.684 0.000 1.288 152 I HN -0.614 7.401 8.210 -0.214 0.067 0.448 153 K N 7.724 128.182 120.400 0.097 0.000 2.345 153 K HA 0.429 5.031 4.320 0.469 0.000 0.255 153 K C -1.576 175.075 176.600 0.085 0.000 0.934 153 K CA -2.178 54.231 56.287 0.202 0.000 0.801 153 K CB 1.807 34.349 32.500 0.070 0.000 1.137 153 K HN -0.143 8.095 8.250 -0.019 0.000 0.424 154 E N -0.248 119.987 120.200 0.058 0.000 2.673 154 E HA -0.080 4.248 4.350 -0.037 0.000 0.290 154 E C -1.179 175.336 176.600 -0.142 0.000 1.090 154 E CA 0.534 56.884 56.400 -0.083 0.000 2.132 154 E CB 1.186 30.791 29.700 -0.159 0.000 2.151 154 E HN 0.157 8.644 8.360 0.213 0.000 1.119 155 L N -0.343 120.669 121.223 -0.352 0.000 2.461 155 L HA 0.012 4.226 4.340 -0.209 0.000 0.259 155 L C -0.954 175.758 176.870 -0.263 0.000 1.248 155 L CA 1.603 56.236 54.840 -0.345 0.000 0.823 155 L CB 0.180 41.946 42.059 -0.489 0.000 1.111 155 L HN 0.038 7.980 8.230 -0.480 0.000 0.516 156 S N -2.289 113.310 115.700 -0.167 0.000 4.498 156 S HA -0.017 4.387 4.470 -0.111 0.000 0.063 156 S C -1.171 173.414 174.600 -0.024 0.000 0.859 156 S CA 0.539 58.699 58.200 -0.066 0.000 0.860 156 S CB 0.360 63.604 63.200 0.075 0.000 0.698 156 S HN 0.208 8.426 8.310 -0.154 0.000 0.771 157 G N 1.488 110.263 108.800 -0.043 0.000 2.883 157 G HA2 -0.473 3.718 3.960 -0.028 0.000 0.219 157 G HA3 -0.473 3.483 3.960 -0.006 0.000 0.219 157 G C -1.545 173.342 174.900 -0.021 0.000 0.908 157 G CA 0.194 45.280 45.100 -0.023 0.000 0.978 157 G HN -0.115 8.249 8.290 -0.072 -0.117 0.365 158 E N 6.097 126.280 120.200 -0.028 0.000 3.837 158 E HA 0.020 4.357 4.350 -0.022 0.000 0.280 158 E C -0.186 176.405 176.600 -0.015 0.000 1.282 158 E CA -1.059 55.326 56.400 -0.024 0.000 1.431 158 E CB 1.588 31.268 29.700 -0.032 0.000 1.509 158 E HN 0.233 9.097 8.360 -0.033 -0.523 0.728 159 S N -1.758 113.933 115.700 -0.014 0.000 3.968 159 S HA -0.140 4.324 4.470 -0.011 0.000 0.373 159 S C -1.488 173.109 174.600 -0.006 0.000 0.974 159 S CA 0.164 58.358 58.200 -0.010 0.000 1.124 159 S CB -0.630 62.564 63.200 -0.008 0.000 0.862 159 S HN 0.197 8.496 8.310 -0.018 0.000 0.492 160 D N -3.195 117.201 120.400 -0.007 0.000 2.701 160 D HA -0.255 4.383 4.640 -0.004 0.000 0.235 160 D C -0.251 176.049 176.300 0.001 0.000 1.155 160 D CA 1.732 55.730 54.000 -0.003 0.000 0.649 160 D CB -0.604 40.195 40.800 -0.002 0.000 1.050 160 D HN 0.566 8.930 8.370 -0.010 0.000 0.425 161 E N -3.522 116.678 120.200 0.000 0.000 2.714 161 E HA 0.123 4.478 4.350 0.008 0.000 0.219 161 E C 0.555 177.161 176.600 0.010 0.000 0.979 161 E CA -0.336 56.067 56.400 0.006 0.000 1.092 161 E CB 1.127 30.829 29.700 0.004 0.000 1.049 161 E HN 0.223 8.470 8.360 -0.003 0.111 0.487 162 L N 1.197 122.423 121.223 0.006 0.000 2.994 162 L HA -0.260 4.352 4.340 0.012 -0.264 0.256 162 L C 0.289 177.174 176.870 0.026 0.000 1.315 162 L CA 0.953 55.800 54.840 0.011 0.000 1.143 162 L CB -2.234 39.824 42.059 -0.001 0.000 1.530 162 L HN 0.102 8.257 8.230 0.001 0.076 0.422 163 G N -1.989 106.829 108.800 0.029 0.000 2.194 163 G HA2 -0.371 3.612 3.960 0.038 0.000 0.236 163 G HA3 -0.371 3.614 3.960 0.041 0.000 0.236 163 G C 0.062 174.977 174.900 0.024 0.000 0.987 163 G CA 0.830 45.950 45.100 0.034 0.000 0.635 163 G HN 0.151 8.266 8.290 0.024 0.190 0.520 164 I N 0.931 121.511 120.570 0.017 0.000 2.086 164 I HA -0.186 3.992 4.170 0.013 0.000 0.233 164 I C -0.180 175.944 176.117 0.012 0.000 1.060 164 I CA 2.090 63.398 61.300 0.013 0.000 1.326 164 I CB 0.407 38.412 38.000 0.008 0.000 1.067 164 I HN -0.324 7.891 8.210 0.016 0.004 0.398 165 S N -0.245 115.461 115.700 0.010 0.000 2.532 165 S HA 0.198 4.673 4.470 0.010 0.000 0.318 165 S C -0.990 173.616 174.600 0.011 0.000 1.083 165 S CA -0.651 57.554 58.200 0.009 0.000 1.131 165 S CB -0.261 62.943 63.200 0.007 0.000 0.973 165 S HN -0.585 7.731 8.310 0.009 0.000 0.468 166 Q N 0.000 119.808 119.800 0.013 0.000 2.315 166 Q HA 0.000 4.348 4.340 0.014 0.000 0.214 166 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 166 Q CB 0.000 28.750 28.738 0.020 0.000 1.108 166 Q HN 0.000 8.278 8.270 0.014 0.000 0.481