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 2hgm_14_A DATA FIRST_RESID 103 DATA SEQUENCE NSADSANDGF VRLRGLPFGC TKEEIVQFFS GLEIVPNGIT LPVDPEGKIT DATA SEQUENCE GEAFVQFASQ ELAEKALGKH KERIGHRYIE VFKSSQEEVR SY 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 103 N HA 0.000 4.747 4.740 0.012 0.000 0.220 103 N C 0.000 175.520 175.510 0.017 0.000 1.280 103 N CA 0.000 53.059 53.050 0.015 0.000 0.885 103 N CB 0.000 38.502 38.487 0.024 0.000 1.341 104 S N 0.437 116.151 115.700 0.023 0.000 3.041 104 S HA 0.112 4.592 4.470 0.017 0.000 0.250 104 S C -1.619 172.996 174.600 0.025 0.000 0.898 104 S CA 0.741 58.953 58.200 0.021 0.000 1.100 104 S CB 0.477 63.689 63.200 0.019 0.000 1.149 104 S HN 0.158 8.485 8.310 0.029 0.000 0.540 105 A N 0.443 123.282 122.820 0.031 0.000 3.234 105 A HA 0.196 4.537 4.320 0.034 0.000 0.247 105 A C -2.236 175.371 177.584 0.039 0.000 0.938 105 A CA -0.319 51.741 52.037 0.040 0.000 1.039 105 A CB 0.667 19.702 19.000 0.058 0.000 1.197 105 A HN -0.285 7.881 8.150 0.028 0.000 0.498 106 D N -1.950 118.467 120.400 0.028 0.000 2.419 106 D HA 0.398 5.292 4.640 0.023 -0.240 0.234 106 D C -0.880 175.434 176.300 0.024 0.000 1.014 106 D CA -0.628 53.385 54.000 0.023 0.000 0.919 106 D CB 2.236 43.045 40.800 0.014 0.000 1.366 106 D HN -0.353 8.031 8.370 0.024 0.000 0.490 107 S N 0.597 116.310 115.700 0.021 0.000 2.683 107 S HA 0.162 4.643 4.470 0.019 0.000 0.269 107 S C -1.004 173.606 174.600 0.016 0.000 1.165 107 S CA -0.985 57.228 58.200 0.022 0.000 0.840 107 S CB 0.698 63.919 63.200 0.035 0.000 1.169 107 S HN -0.064 8.256 8.310 0.017 0.000 0.490 108 A N -1.576 121.253 122.820 0.016 0.000 2.016 108 A HA 0.157 4.482 4.320 0.009 0.000 0.217 108 A C 1.019 178.612 177.584 0.015 0.000 1.162 108 A CA 1.526 53.571 52.037 0.013 0.000 0.662 108 A CB 0.473 19.480 19.000 0.011 0.000 0.812 108 A HN 0.738 8.899 8.150 0.019 0.000 0.450 109 N N -6.782 111.932 118.700 0.024 0.000 2.324 109 N HA 0.091 4.843 4.740 0.021 0.000 0.235 109 N C -0.793 174.743 175.510 0.044 0.000 1.162 109 N CA 0.263 53.330 53.050 0.028 0.000 0.834 109 N CB 2.224 40.726 38.487 0.026 0.000 1.354 109 N HN -0.469 7.928 8.380 0.028 0.000 0.471 110 D N 4.085 124.527 120.400 0.070 0.000 3.032 110 D HA 0.075 4.930 4.640 0.146 -0.128 0.241 110 D C -0.567 175.836 176.300 0.173 0.000 1.196 110 D CA 0.025 54.108 54.000 0.139 0.000 0.927 110 D CB -1.786 39.105 40.800 0.152 0.000 1.129 110 D HN -0.515 7.890 8.370 0.058 0.000 0.458 111 G N -0.720 108.136 108.800 0.093 0.000 2.716 111 G HA2 0.052 4.048 3.960 0.060 0.000 0.296 111 G HA3 0.052 4.141 3.960 -0.035 -0.150 0.296 111 G C -2.056 172.908 174.900 0.107 0.000 0.811 111 G CA 0.050 45.181 45.100 0.053 0.000 1.758 111 G HN 0.038 8.263 8.290 0.055 0.098 0.512 112 F N 5.519 125.518 119.950 0.082 0.000 2.408 112 F HA 0.516 5.276 4.527 0.216 -0.104 0.325 112 F C -0.741 175.141 175.800 0.136 0.000 1.082 112 F CA -0.454 57.639 58.000 0.154 0.000 1.032 112 F CB 4.132 43.220 39.000 0.146 0.000 1.259 112 F HN 0.285 8.711 8.300 0.343 0.080 0.503 113 V N -1.124 119.055 119.914 0.441 0.000 2.655 113 V HA 0.393 4.827 4.120 0.255 -0.160 0.301 113 V C -1.736 174.563 176.094 0.341 0.000 1.082 113 V CA -1.338 61.130 62.300 0.281 0.000 0.899 113 V CB 3.182 35.037 31.823 0.053 0.000 1.014 113 V HN 0.300 8.771 8.190 0.520 0.031 0.429 114 R N 7.250 127.917 120.500 0.279 0.000 2.368 114 R HA 0.535 4.999 4.340 -0.113 -0.193 0.302 114 R C -1.702 174.573 176.300 -0.041 0.000 1.002 114 R CA -1.484 54.637 56.100 0.035 0.000 0.929 114 R CB 2.657 32.936 30.300 -0.035 0.000 1.073 114 R HN 0.670 9.126 8.270 0.310 0.000 0.464 115 L N 3.599 124.719 121.223 -0.171 0.000 2.331 115 L HA 0.689 5.102 4.340 -0.286 -0.244 0.275 115 L C -0.480 176.297 176.870 -0.156 0.000 1.022 115 L CA -2.357 52.350 54.840 -0.221 0.000 0.812 115 L CB 1.385 43.291 42.059 -0.255 0.000 1.257 115 L HN 0.778 8.724 8.230 -0.266 0.124 0.435 116 R N 1.908 122.344 120.500 -0.107 0.000 2.928 116 R HA 0.273 4.728 4.340 -0.028 -0.131 0.248 116 R C -0.897 175.399 176.300 -0.006 0.000 1.796 116 R CA -0.340 55.765 56.100 0.008 0.000 1.477 116 R CB 0.293 30.728 30.300 0.225 0.000 1.484 116 R HN 0.278 8.434 8.270 -0.189 0.000 0.623 117 G N 1.175 109.949 108.800 -0.043 0.000 4.616 117 G HA2 0.132 4.106 3.960 0.024 0.000 0.214 117 G HA3 0.132 4.073 3.960 -0.031 0.000 0.214 117 G C -2.380 172.504 174.900 -0.027 0.000 0.653 117 G CA 0.948 46.037 45.100 -0.019 0.000 0.816 117 G HN 0.735 8.886 8.290 -0.065 0.100 0.601 118 L N 0.423 121.607 121.223 -0.064 0.000 2.436 118 L HA 0.342 4.630 4.340 -0.086 0.000 0.265 118 L C -1.744 175.111 176.870 -0.025 0.000 1.168 118 L CA -2.121 52.676 54.840 -0.072 0.000 0.815 118 L CB -0.789 41.208 42.059 -0.104 0.000 1.109 118 L HN -0.551 7.528 8.230 -0.076 0.106 0.462 119 P HA 0.107 4.579 4.420 0.088 0.000 0.279 119 P C -1.033 176.302 177.300 0.058 0.000 1.276 119 P CA -1.340 61.793 63.100 0.055 0.000 0.801 119 P CB 0.966 32.704 31.700 0.064 0.000 1.127 120 F N 0.713 120.648 119.950 -0.026 0.000 2.602 120 F HA -0.253 4.259 4.527 -0.025 0.000 0.385 120 F C 0.739 176.503 175.800 -0.059 0.000 1.063 120 F CA 1.900 59.878 58.000 -0.037 0.000 1.233 120 F CB 0.362 39.344 39.000 -0.030 0.000 1.067 120 F HN -0.025 8.438 8.300 0.272 0.000 0.564 121 G N 6.010 114.874 108.800 0.107 0.000 2.155 121 G HA2 -0.456 3.524 3.960 0.032 0.000 0.257 121 G HA3 -0.456 3.602 3.960 0.162 0.000 0.257 121 G C 0.016 174.923 174.900 0.013 0.000 0.983 121 G CA 0.251 45.403 45.100 0.086 0.000 0.676 121 G HN 0.371 8.525 8.290 -0.227 0.000 0.528 122 C N -0.310 118.979 119.300 -0.019 0.000 2.702 122 C HA 0.017 4.696 4.460 -0.024 -0.233 0.411 122 C C -0.519 174.456 174.990 -0.025 0.000 1.286 122 C CA 0.930 59.930 59.018 -0.030 0.000 1.979 122 C CB 1.765 29.474 27.740 -0.051 0.000 2.728 122 C HN -0.361 7.809 8.230 -0.035 0.039 0.652 123 T N 4.669 119.212 114.554 -0.019 0.000 2.843 123 T HA 0.166 4.517 4.350 0.002 0.000 0.302 123 T C 0.298 174.998 174.700 0.001 0.000 1.232 123 T CA -2.364 59.734 62.100 -0.003 0.000 1.009 123 T CB 1.690 70.560 68.868 0.003 0.000 1.254 123 T HN -0.297 7.928 8.240 -0.025 0.000 0.504 124 K N 2.523 122.935 120.400 0.019 0.000 2.089 124 K HA -0.392 3.951 4.320 0.039 0.000 0.210 124 K C 1.449 178.063 176.600 0.023 0.000 1.048 124 K CA 3.939 60.244 56.287 0.030 0.000 0.926 124 K CB -0.000 32.523 32.500 0.039 0.000 0.714 124 K HN 0.587 8.852 8.250 0.025 0.000 0.448 125 E N -2.497 117.712 120.200 0.015 0.000 2.338 125 E HA -0.220 4.140 4.350 0.015 0.000 0.197 125 E C 2.344 178.951 176.600 0.012 0.000 1.007 125 E CA 2.591 58.998 56.400 0.013 0.000 0.849 125 E CB -0.558 29.146 29.700 0.007 0.000 0.774 125 E HN 0.122 8.490 8.360 0.013 0.000 0.506 126 E N -0.727 119.476 120.200 0.005 0.000 2.216 126 E HA -0.200 4.157 4.350 0.012 0.000 0.192 126 E C 2.181 178.793 176.600 0.021 0.000 0.988 126 E CA 2.402 58.806 56.400 0.006 0.000 0.834 126 E CB -0.031 29.660 29.700 -0.014 0.000 0.772 126 E HN -0.015 8.182 8.360 -0.001 0.163 0.479 127 I N -0.001 120.571 120.570 0.004 0.000 2.353 127 I HA -0.291 3.860 4.170 -0.031 0.000 0.248 127 I C 1.815 178.004 176.117 0.119 0.000 1.119 127 I CA 3.373 64.695 61.300 0.037 0.000 1.417 127 I CB -0.242 37.791 38.000 0.055 0.000 1.078 127 I HN -0.819 7.293 8.210 -0.002 0.097 0.421 128 V N -1.203 118.754 119.914 0.073 0.000 2.688 128 V HA -0.478 3.683 4.120 0.068 0.000 0.256 128 V C 0.477 176.600 176.094 0.047 0.000 1.084 128 V CA 3.854 66.187 62.300 0.054 0.000 1.103 128 V CB 0.130 31.966 31.823 0.020 0.000 0.688 128 V HN 0.329 8.377 8.190 0.049 0.172 0.480 129 Q N -1.823 118.001 119.800 0.039 0.000 2.339 129 Q HA -0.144 4.198 4.340 0.004 0.000 0.205 129 Q C 2.561 178.544 176.000 -0.027 0.000 0.925 129 Q CA 1.479 57.287 55.803 0.009 0.000 0.898 129 Q CB -1.003 27.733 28.738 -0.004 0.000 1.013 129 Q HN -0.615 7.531 8.270 0.044 0.150 0.504 130 F N 3.791 123.603 119.950 -0.230 0.000 2.095 130 F HA -0.276 4.013 4.527 -0.397 0.000 0.298 130 F C 0.086 175.543 175.800 -0.572 0.000 1.104 130 F CA 4.119 61.823 58.000 -0.493 0.000 1.232 130 F CB 1.105 39.669 39.000 -0.727 0.000 0.987 130 F HN -0.407 7.873 8.300 0.114 0.089 0.475 131 F N -6.054 114.017 119.950 0.202 0.000 2.855 131 F HA 0.369 4.966 4.527 0.118 0.000 0.317 131 F C 0.555 176.368 175.800 0.021 0.000 1.169 131 F CA -2.744 55.331 58.000 0.124 0.000 1.299 131 F CB -1.451 37.660 39.000 0.184 0.000 0.962 131 F HN 0.316 8.690 8.300 0.124 0.000 0.506 132 S N 1.381 117.149 115.700 0.114 0.000 2.440 132 S HA -0.270 4.229 4.470 0.047 0.000 0.240 132 S C 1.632 176.273 174.600 0.068 0.000 1.014 132 S CA 2.850 61.085 58.200 0.058 0.000 0.980 132 S CB -0.228 62.981 63.200 0.016 0.000 0.775 132 S HN -0.510 7.642 8.310 0.057 0.192 0.499 133 G N 0.613 109.474 108.800 0.101 0.000 2.475 133 G HA2 -0.232 3.768 3.960 0.067 0.000 0.220 133 G HA3 -0.232 3.812 3.960 0.140 0.000 0.220 133 G C -0.912 174.067 174.900 0.132 0.000 1.125 133 G CA 0.744 45.911 45.100 0.111 0.000 0.755 133 G HN 0.467 8.784 8.290 0.106 0.037 0.565 134 L N -3.487 117.837 121.223 0.168 0.000 2.341 134 L HA 0.332 4.764 4.340 0.154 0.000 0.254 134 L C -1.550 175.362 176.870 0.070 0.000 1.040 134 L CA -1.534 53.418 54.840 0.188 0.000 0.837 134 L CB 3.776 46.087 42.059 0.420 0.000 1.425 134 L HN -0.597 7.593 8.230 0.192 0.156 0.414 135 E N 0.340 120.584 120.200 0.074 0.000 2.216 135 E HA 0.219 4.540 4.350 -0.049 0.000 0.279 135 E C -1.520 175.005 176.600 -0.126 0.000 0.997 135 E CA -0.859 55.531 56.400 -0.017 0.000 0.817 135 E CB 1.417 31.133 29.700 0.027 0.000 1.096 135 E HN 0.176 8.630 8.360 0.157 0.000 0.393 136 I N 3.584 124.027 120.570 -0.213 0.000 2.582 136 I HA 0.150 4.079 4.170 -0.379 0.014 0.292 136 I C -0.742 175.270 176.117 -0.175 0.000 1.066 136 I CA -1.818 59.290 61.300 -0.320 0.000 1.053 136 I CB 3.694 41.432 38.000 -0.435 0.000 1.241 136 I HN 0.270 8.389 8.210 -0.152 0.000 0.421 137 V N 2.093 121.911 119.914 -0.160 0.000 2.999 137 V HA 0.064 4.137 4.120 -0.077 0.000 0.307 137 V C -0.573 175.463 176.094 -0.097 0.000 1.084 137 V CA -1.804 60.432 62.300 -0.106 0.000 1.155 137 V CB -1.137 30.628 31.823 -0.096 0.000 0.975 137 V HN -0.248 7.752 8.190 -0.200 0.070 0.490 138 P HA -0.160 4.228 4.420 -0.052 0.000 0.220 138 P C -0.651 176.623 177.300 -0.043 0.000 1.144 138 P CA 2.109 65.180 63.100 -0.048 0.000 0.800 138 P CB 0.094 31.775 31.700 -0.031 0.000 0.772 139 N N -4.535 114.139 118.700 -0.043 0.000 2.588 139 N HA 0.067 4.790 4.740 -0.028 0.000 0.298 139 N C -0.067 175.423 175.510 -0.034 0.000 1.718 139 N CA -0.122 52.911 53.050 -0.028 0.000 0.888 139 N CB 0.644 39.127 38.487 -0.008 0.000 1.389 139 N HN -0.415 7.904 8.380 -0.049 0.032 0.491 140 G N -0.484 108.260 108.800 -0.094 0.000 2.499 140 G HA2 -0.230 3.615 3.960 -0.191 0.000 0.221 140 G HA3 -0.230 3.749 3.960 -0.267 -0.180 0.221 140 G C -0.658 174.180 174.900 -0.102 0.000 1.109 140 G CA 1.345 46.339 45.100 -0.177 0.000 0.749 140 G HN 0.155 8.284 8.290 -0.109 0.096 0.568 141 I N -0.246 120.317 120.570 -0.011 0.000 2.342 141 I HA 0.194 4.595 4.170 0.122 -0.158 0.291 141 I C -1.034 175.177 176.117 0.155 0.000 1.010 141 I CA -0.071 61.280 61.300 0.085 0.000 1.308 141 I CB 0.859 38.892 38.000 0.055 0.000 1.400 141 I HN -0.566 7.548 8.210 -0.026 0.080 0.488 142 T N 9.656 124.367 114.554 0.263 0.000 2.824 142 T HA 0.297 4.753 4.350 0.176 0.000 0.282 142 T C -1.697 173.178 174.700 0.292 0.000 0.993 142 T CA -0.636 61.617 62.100 0.255 0.000 0.967 142 T CB 2.564 71.587 68.868 0.257 0.000 0.960 142 T HN 0.832 9.158 8.240 0.356 0.128 0.441 143 L N 6.788 128.148 121.223 0.228 0.000 2.384 143 L HA 0.593 5.045 4.340 0.188 0.000 0.261 143 L C -1.692 175.330 176.870 0.254 0.000 1.024 143 L CA -2.914 52.046 54.840 0.199 0.000 0.899 143 L CB 0.160 42.293 42.059 0.123 0.000 1.243 143 L HN 0.603 8.948 8.230 0.192 0.000 0.449 144 P HA 0.164 4.909 4.420 0.541 0.000 0.209 144 P C -1.640 175.707 177.300 0.078 0.000 1.201 144 P CA 0.592 63.883 63.100 0.318 0.000 0.911 144 P CB 0.852 32.774 31.700 0.369 0.000 0.758 145 V N -8.896 111.044 119.914 0.044 0.000 3.307 145 V HA 0.320 4.562 4.120 -0.055 -0.156 0.283 145 V C -1.773 174.306 176.094 -0.027 0.000 1.618 145 V CA -2.712 59.570 62.300 -0.031 0.000 1.052 145 V CB 2.158 33.941 31.823 -0.066 0.000 1.200 145 V HN -0.586 7.658 8.190 0.089 0.000 0.468 146 D N -0.878 119.488 120.400 -0.057 0.000 2.384 146 D HA 0.079 4.716 4.640 -0.048 -0.026 0.244 146 D C -0.473 175.808 176.300 -0.032 0.000 1.251 146 D CA -0.732 53.237 54.000 -0.053 0.000 0.961 146 D CB -0.846 39.907 40.800 -0.078 0.000 1.116 146 D HN 0.095 8.433 8.370 -0.080 -0.016 0.484 147 P HA -0.121 4.297 4.420 -0.003 0.000 0.234 147 P C -0.818 176.475 177.300 -0.011 0.000 1.162 147 P CA 1.520 64.615 63.100 -0.008 0.000 0.759 147 P CB 0.064 31.766 31.700 0.003 0.000 0.813 148 E N -5.349 114.837 120.200 -0.024 0.000 2.641 148 E HA 0.046 4.387 4.350 -0.016 0.000 0.224 148 E C -0.476 176.103 176.600 -0.037 0.000 0.951 148 E CA -0.571 55.814 56.400 -0.024 0.000 1.102 148 E CB 0.498 30.185 29.700 -0.022 0.000 1.091 148 E HN -0.223 8.212 8.360 -0.035 -0.096 0.507 149 G N 0.848 109.620 108.800 -0.047 0.000 2.212 149 G HA2 -0.335 3.587 3.960 -0.062 0.000 0.255 149 G HA3 -0.335 3.595 3.960 -0.049 0.000 0.255 149 G C -0.119 174.735 174.900 -0.077 0.000 1.062 149 G CA 0.678 45.742 45.100 -0.059 0.000 0.815 149 G HN -0.219 7.963 8.290 -0.044 0.081 0.497 150 K N -2.951 117.392 120.400 -0.096 0.000 2.538 150 K HA 0.308 4.570 4.320 -0.097 0.000 0.215 150 K C -0.546 175.960 176.600 -0.157 0.000 1.345 150 K CA -0.088 56.131 56.287 -0.113 0.000 0.985 150 K CB 2.619 35.057 32.500 -0.102 0.000 1.116 150 K HN 0.367 8.998 8.250 -0.100 -0.441 0.582 151 I N -0.320 120.147 120.570 -0.171 0.000 2.273 151 I HA 0.152 4.201 4.170 -0.201 0.000 0.274 151 I C -2.166 173.867 176.117 -0.139 0.000 0.416 151 I CA -1.142 60.032 61.300 -0.209 0.000 3.271 151 I CB 2.382 40.161 38.000 -0.368 0.000 1.537 151 I HN 0.272 8.776 8.210 -0.143 -0.379 0.545 152 T N -4.235 110.243 114.554 -0.127 0.000 3.834 152 T HA 0.193 4.453 4.350 -0.048 0.062 0.201 152 T C -1.586 173.067 174.700 -0.079 0.000 0.626 152 T CA -0.265 61.790 62.100 -0.075 0.000 1.298 152 T CB 0.569 69.406 68.868 -0.052 0.000 1.064 152 T HN -0.041 8.101 8.240 -0.163 0.000 0.564 153 G N 0.430 109.186 108.800 -0.074 0.000 3.441 153 G HA2 0.233 4.149 3.960 -0.074 0.000 0.263 153 G HA3 0.233 4.157 3.960 -0.060 0.000 0.263 153 G C -2.098 172.763 174.900 -0.065 0.000 1.014 153 G CA -0.392 44.668 45.100 -0.068 0.000 0.833 153 G HN -0.015 8.273 8.290 -0.069 -0.039 0.514 154 E N -2.210 117.951 120.200 -0.066 0.000 2.369 154 E HA 0.496 4.864 4.350 -0.129 -0.095 0.270 154 E C -2.584 173.952 176.600 -0.107 0.000 0.909 154 E CA -2.108 54.227 56.400 -0.108 0.000 0.775 154 E CB 3.544 33.178 29.700 -0.109 0.000 1.270 154 E HN -0.661 7.669 8.360 -0.051 0.000 0.445 155 A N -2.268 120.418 122.820 -0.223 0.000 2.483 155 A HA 0.646 5.152 4.320 0.133 -0.106 0.294 155 A C -2.721 174.736 177.584 -0.213 0.000 1.077 155 A CA -0.355 51.636 52.037 -0.078 0.000 0.633 155 A CB 3.142 22.145 19.000 0.005 0.000 1.318 155 A HN 0.266 8.207 8.150 -0.347 0.000 0.455 156 F N -4.807 115.246 119.950 0.171 0.000 2.645 156 F HA 0.734 5.624 4.527 0.272 -0.200 0.310 156 F C -1.570 174.419 175.800 0.315 0.000 1.102 156 F CA -0.483 57.682 58.000 0.275 0.000 0.952 156 F CB 5.603 44.760 39.000 0.261 0.000 1.326 156 F HN 0.483 9.025 8.300 0.403 0.000 0.456 157 V N 0.460 120.708 119.914 0.556 0.000 2.737 157 V HA 0.329 4.711 4.120 0.099 -0.202 0.298 157 V C -2.291 173.737 176.094 -0.111 0.000 1.163 157 V CA -1.449 60.957 62.300 0.177 0.000 0.925 157 V CB 4.026 35.916 31.823 0.111 0.000 1.037 157 V HN 0.369 8.927 8.190 0.646 0.020 0.433 158 Q N 8.805 128.152 119.800 -0.754 0.000 2.274 158 Q HA 0.482 4.584 4.340 -0.771 -0.224 0.256 158 Q C -0.611 175.177 176.000 -0.354 0.000 0.927 158 Q CA -1.812 53.441 55.803 -0.918 0.000 0.939 158 Q CB 0.989 28.844 28.738 -1.472 0.000 1.201 158 Q HN 0.277 8.028 8.270 -0.625 0.143 0.426 159 F N 5.263 125.009 119.950 -0.339 0.000 2.213 159 F HA 0.013 4.468 4.527 -0.192 -0.043 0.297 159 F C 1.480 177.185 175.800 -0.158 0.000 1.094 159 F CA -0.796 57.078 58.000 -0.208 0.000 1.121 159 F CB 0.842 39.737 39.000 -0.175 0.000 1.622 159 F HN 0.405 8.848 8.300 0.239 0.000 0.521 160 A N -0.986 121.874 122.820 0.067 0.000 2.167 160 A HA -0.055 4.258 4.320 -0.011 0.000 0.214 160 A C -0.759 176.848 177.584 0.038 0.000 1.151 160 A CA 1.415 53.467 52.037 0.025 0.000 0.735 160 A CB 0.326 19.337 19.000 0.018 0.000 0.802 160 A HN 0.036 8.270 8.150 0.140 0.000 0.467 161 S N -6.457 109.284 115.700 0.069 0.000 2.588 161 S HA 0.182 4.772 4.470 0.023 -0.107 0.269 161 S C -0.488 174.113 174.600 0.002 0.000 1.157 161 S CA -1.347 56.871 58.200 0.031 0.000 0.824 161 S CB 2.529 65.741 63.200 0.019 0.000 1.126 161 S HN -0.672 7.678 8.310 0.142 0.045 0.464 162 Q N 2.173 121.965 119.800 -0.013 0.000 2.181 162 Q HA -0.413 3.897 4.340 -0.051 0.000 0.205 162 Q C 1.550 177.496 176.000 -0.090 0.000 0.980 162 Q CA 3.994 59.772 55.803 -0.042 0.000 0.862 162 Q CB 0.267 28.998 28.738 -0.011 0.000 0.905 162 Q HN 0.534 8.805 8.270 0.002 0.000 0.429 163 E N -0.554 119.606 120.200 -0.067 0.000 2.028 163 E HA -0.240 4.069 4.350 -0.068 0.000 0.190 163 E C 1.805 178.335 176.600 -0.118 0.000 0.984 163 E CA 2.482 58.840 56.400 -0.071 0.000 0.800 163 E CB -1.124 28.557 29.700 -0.031 0.000 0.758 163 E HN 0.283 8.592 8.360 -0.036 0.029 0.448 164 L N -1.231 119.933 121.223 -0.099 0.000 2.079 164 L HA -0.236 4.080 4.340 -0.040 0.000 0.210 164 L C 2.011 178.527 176.870 -0.590 0.000 1.081 164 L CA 3.054 57.833 54.840 -0.102 0.000 0.752 164 L CB -0.428 41.708 42.059 0.129 0.000 0.896 164 L HN -0.315 7.886 8.230 -0.047 0.000 0.433 165 A N -3.971 118.363 122.820 -0.811 0.000 2.119 165 A HA -0.236 2.385 4.320 -2.832 0.000 0.216 165 A C 1.219 178.403 177.584 -0.667 0.000 1.152 165 A CA 2.277 53.518 52.037 -1.328 0.000 0.708 165 A CB -0.703 17.853 19.000 -0.740 0.000 0.805 165 A HN -0.295 7.496 8.150 -0.404 0.117 0.460 166 E N -1.911 118.072 120.200 -0.362 0.000 2.190 166 E HA -0.199 4.058 4.350 -0.155 0.000 0.191 166 E C 2.169 178.686 176.600 -0.137 0.000 0.978 166 E CA 1.796 58.086 56.400 -0.184 0.000 0.839 166 E CB -0.173 29.464 29.700 -0.106 0.000 0.787 166 E HN -0.197 7.739 8.360 -0.339 0.220 0.473 167 K N -1.060 119.250 120.400 -0.150 0.000 2.097 167 K HA -0.270 4.037 4.320 -0.022 0.000 0.206 167 K C 1.875 178.457 176.600 -0.030 0.000 1.049 167 K CA 1.332 57.581 56.287 -0.063 0.000 0.933 167 K CB -0.844 31.635 32.500 -0.035 0.000 0.717 167 K HN -0.201 7.925 8.250 -0.207 0.000 0.442 168 A N -1.123 121.598 122.820 -0.166 0.000 1.898 168 A HA -0.245 4.219 4.320 0.240 0.000 0.216 168 A C 2.007 179.685 177.584 0.156 0.000 1.181 168 A CA 2.809 54.812 52.037 -0.056 0.000 0.620 168 A CB -0.680 17.867 19.000 -0.756 0.000 0.819 168 A HN -0.598 7.239 8.150 -0.384 0.083 0.442 169 L N -2.702 118.534 121.223 0.020 0.000 2.189 169 L HA -0.387 4.044 4.340 0.152 0.000 0.214 169 L C 2.439 179.402 176.870 0.155 0.000 1.097 169 L CA 3.368 58.271 54.840 0.105 0.000 0.764 169 L CB -0.452 41.634 42.059 0.044 0.000 0.900 169 L HN -0.396 7.754 8.230 -0.132 0.000 0.436 170 G N -2.119 106.762 108.800 0.134 0.000 2.501 170 G HA2 -0.346 3.705 3.960 0.151 0.000 0.220 170 G HA3 -0.346 3.783 3.960 0.120 -0.097 0.220 170 G C 1.044 176.099 174.900 0.259 0.000 1.114 170 G CA 1.686 46.885 45.100 0.165 0.000 0.757 170 G HN -0.301 7.888 8.290 0.086 0.153 0.559 171 K N 1.359 121.877 120.400 0.196 0.000 2.442 171 K HA -0.170 4.088 4.320 -0.103 0.000 0.198 171 K C 1.226 177.675 176.600 -0.250 0.000 1.042 171 K CA -0.168 56.104 56.287 -0.024 0.000 0.958 171 K CB -1.166 31.273 32.500 -0.102 0.000 0.766 171 K HN 0.033 8.271 8.250 0.253 0.165 0.474 172 H N -3.813 115.308 119.070 0.084 0.000 4.796 172 H HA -0.516 4.130 4.556 0.059 -0.054 0.076 172 H C -0.041 175.329 175.328 0.069 0.000 0.472 172 H CA 2.999 59.085 56.048 0.063 0.000 1.367 172 H CB -1.889 27.897 29.762 0.040 0.000 1.381 172 H HN 0.304 8.544 8.280 0.237 0.182 0.832 173 K N -1.368 118.861 120.400 -0.284 0.000 2.637 173 K HA 0.334 4.865 4.320 0.056 -0.178 0.184 173 K C -0.101 176.485 176.600 -0.024 0.000 1.200 173 K CA -1.189 55.071 56.287 -0.046 0.000 1.122 173 K CB 1.179 33.736 32.500 0.096 0.000 0.926 173 K HN -0.135 7.493 8.250 -0.915 0.073 0.535 174 E N 0.793 120.895 120.200 -0.163 0.000 2.455 174 E HA -0.212 4.016 4.350 -0.204 0.000 0.259 174 E C -1.308 175.327 176.600 0.057 0.000 1.245 174 E CA 1.300 57.566 56.400 -0.225 0.000 1.013 174 E CB 1.166 30.373 29.700 -0.822 0.000 0.978 174 E HN -0.629 7.557 8.360 -0.291 0.000 0.479 175 R N -1.678 118.775 120.500 -0.079 0.000 2.787 175 R HA 0.629 4.968 4.340 -0.244 -0.146 0.271 175 R C -0.966 175.349 176.300 0.024 0.000 0.993 175 R CA -0.730 55.276 56.100 -0.158 0.000 0.993 175 R CB 2.711 32.790 30.300 -0.368 0.000 1.155 175 R HN 0.240 8.378 8.270 -0.220 0.000 0.486 176 I N -0.979 119.556 120.570 -0.059 0.000 3.145 176 I HA 0.146 4.324 4.170 0.013 0.000 0.313 176 I C 0.623 176.701 176.117 -0.065 0.000 1.122 176 I CA -1.974 59.310 61.300 -0.027 0.000 0.987 176 I CB 4.256 42.230 38.000 -0.043 0.000 1.236 176 I HN 0.377 8.462 8.210 -0.209 0.000 0.453 177 G N 0.923 109.707 108.800 -0.027 0.000 3.135 177 G HA2 -0.458 3.501 3.960 -0.002 0.000 0.315 177 G HA3 -0.458 3.473 3.960 -0.049 0.000 0.315 177 G C 0.648 175.637 174.900 0.148 0.000 1.187 177 G CA 2.913 48.010 45.100 -0.004 0.000 1.089 177 G HN 0.308 8.854 8.290 -0.025 -0.271 0.972 178 H N -1.060 117.970 119.070 -0.067 0.000 3.233 178 H HA 0.317 4.824 4.556 -0.082 0.000 0.263 178 H C -0.898 174.368 175.328 -0.104 0.000 1.168 178 H CA -0.741 55.270 56.048 -0.063 0.000 1.159 178 H CB 0.978 30.746 29.762 0.010 0.000 1.593 178 H HN 0.321 8.647 8.280 0.077 0.000 0.580 179 R N -3.067 117.395 120.500 -0.064 0.000 2.987 179 R HA 0.418 4.790 4.340 0.053 0.000 0.248 179 R C -2.323 173.841 176.300 -0.226 0.000 1.264 179 R CA -1.853 54.212 56.100 -0.058 0.000 1.026 179 R CB 4.193 34.555 30.300 0.103 0.000 1.286 179 R HN -0.657 7.577 8.270 -0.059 0.000 0.483 180 Y N -2.849 117.472 120.300 0.035 0.000 2.315 180 Y HA 0.372 5.085 4.550 0.058 -0.128 0.324 180 Y C -0.513 175.397 175.900 0.017 0.000 1.062 180 Y CA -0.190 57.932 58.100 0.037 0.000 1.159 180 Y CB 2.779 41.256 38.460 0.029 0.000 1.145 180 Y HN -0.233 8.159 8.280 0.186 0.000 0.442 181 I N 4.663 125.335 120.570 0.169 0.000 2.406 181 I HA 0.295 4.441 4.170 -0.039 0.000 0.290 181 I C -1.277 174.842 176.117 0.002 0.000 0.999 181 I CA -1.534 59.775 61.300 0.015 0.000 1.124 181 I CB 3.252 41.152 38.000 -0.167 0.000 1.289 181 I HN 0.882 9.224 8.210 0.220 0.000 0.441 182 E N 7.039 127.171 120.200 -0.113 0.000 2.404 182 E HA -0.084 4.138 4.350 -0.214 0.000 0.261 182 E C -0.763 175.562 176.600 -0.460 0.000 1.074 182 E CA 0.924 57.143 56.400 -0.302 0.000 0.917 182 E CB 0.703 30.188 29.700 -0.359 0.000 0.965 182 E HN 0.431 8.728 8.360 -0.105 0.000 0.433 183 V N -2.318 117.229 119.914 -0.612 0.000 2.760 183 V HA 0.924 4.985 4.120 -0.435 -0.202 0.309 183 V C -1.300 174.409 176.094 -0.641 0.000 1.077 183 V CA -2.187 59.834 62.300 -0.465 0.000 0.910 183 V CB 2.619 34.462 31.823 0.032 0.000 1.008 183 V HN 0.101 7.928 8.190 -0.605 0.000 0.424 184 F N 2.493 122.501 119.950 0.097 0.000 2.578 184 F HA 0.316 4.885 4.527 0.071 0.000 0.311 184 F C -1.112 174.738 175.800 0.084 0.000 1.094 184 F CA -1.672 56.373 58.000 0.075 0.000 0.923 184 F CB 3.749 42.781 39.000 0.053 0.000 1.230 184 F HN 0.465 8.668 8.300 -0.162 0.000 0.450 185 K N 3.463 124.009 120.400 0.244 0.000 2.298 185 K HA -0.006 4.392 4.320 0.129 0.000 0.280 185 K C -0.579 176.139 176.600 0.196 0.000 1.032 185 K CA -0.048 56.336 56.287 0.161 0.000 0.958 185 K CB 0.323 32.879 32.500 0.093 0.000 0.978 185 K HN 0.329 8.725 8.250 0.243 0.000 0.472 186 S N 5.543 121.371 115.700 0.213 0.000 2.651 186 S HA 0.418 5.115 4.470 0.196 -0.109 0.279 186 S C -1.842 172.891 174.600 0.223 0.000 1.148 186 S CA -0.913 57.436 58.200 0.248 0.000 0.837 186 S CB 3.931 67.378 63.200 0.411 0.000 1.138 186 S HN 0.456 8.885 8.310 0.199 0.000 0.478 187 S N -0.909 114.854 115.700 0.106 0.000 2.588 187 S HA 0.456 5.248 4.470 0.314 -0.135 0.275 187 S C -0.117 174.302 174.600 -0.302 0.000 1.130 187 S CA -0.920 57.323 58.200 0.071 0.000 0.855 187 S CB 3.586 66.822 63.200 0.059 0.000 1.116 187 S HN 0.458 8.788 8.310 0.034 0.000 0.472 188 Q N 1.283 120.882 119.800 -0.335 0.000 2.637 188 Q HA -0.349 3.230 4.340 -1.268 0.000 0.219 188 Q C -0.291 175.466 176.000 -0.405 0.000 0.970 188 Q CA 2.458 57.963 55.803 -0.496 0.000 0.930 188 Q CB -0.839 27.934 28.738 0.059 0.000 0.964 188 Q HN 0.924 9.298 8.270 0.172 0.000 0.569 189 E N -3.561 116.428 120.200 -0.351 0.000 2.500 189 E HA 0.131 4.326 4.350 -0.258 0.000 0.217 189 E C 0.451 176.881 176.600 -0.284 0.000 0.848 189 E CA 0.207 56.451 56.400 -0.261 0.000 1.217 189 E CB 0.734 30.346 29.700 -0.146 0.000 1.217 189 E HN -0.183 7.843 8.360 -0.337 0.132 0.573 190 E N -0.961 119.053 120.200 -0.311 0.000 2.274 190 E HA -0.135 4.134 4.350 -0.134 0.000 0.194 190 E C 1.097 177.356 176.600 -0.567 0.000 0.996 190 E CA 2.277 58.532 56.400 -0.241 0.000 0.840 190 E CB 0.677 30.350 29.700 -0.046 0.000 0.772 190 E HN 0.023 8.170 8.360 -0.356 0.000 0.491 191 V N -6.106 113.206 119.914 -1.003 0.000 3.125 191 V HA 0.078 1.739 4.120 -4.097 0.000 0.249 191 V C 0.393 175.812 176.094 -1.125 0.000 1.113 191 V CA 1.412 62.567 62.300 -1.908 0.000 1.106 191 V CB 0.175 30.975 31.823 -1.705 0.000 0.768 191 V HN -0.872 6.761 8.190 -0.815 0.068 0.468 192 R N -0.434 119.693 120.500 -0.622 0.000 4.680 192 R HA -0.048 4.095 4.340 -0.328 0.000 0.222 192 R C -0.951 175.220 176.300 -0.216 0.000 1.803 192 R CA -1.022 54.866 56.100 -0.353 0.000 1.560 192 R CB -2.753 27.378 30.300 -0.282 0.000 1.412 192 R HN -0.363 7.549 8.270 -0.597 0.000 0.815 193 S N -0.397 115.221 115.700 -0.135 0.000 2.500 193 S HA -0.220 4.247 4.470 -0.005 0.000 0.239 193 S C -0.883 173.803 174.600 0.143 0.000 0.989 193 S CA 2.078 60.303 58.200 0.042 0.000 0.951 193 S CB 0.400 63.722 63.200 0.203 0.000 0.759 193 S HN -0.280 7.834 8.310 -0.207 0.072 0.523 194 Y N 0.000 120.286 120.300 -0.023 0.000 2.660 194 Y HA 0.000 4.542 4.550 -0.014 0.000 0.201 194 Y CA 0.000 58.092 58.100 -0.013 0.000 1.940 194 Y CB 0.000 38.464 38.460 0.006 0.000 1.050 194 Y HN 0.000 8.234 8.280 0.025 0.061 0.758