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 2mst_1_A DATA FIRST_RESID 110 DATA SEQUENCE KIFVGGLSVN TTVEDVKHYF EQFGKVDDAM LMFDKTTNRH RGFGFVTFES DATA SEQUENCE EDIVEKVCEI HFHEINNKMV ECKKA 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 110 K HA 0.000 4.117 4.320 -0.338 0.000 0.000 110 K C 0.000 176.451 176.600 -0.248 0.000 0.000 110 K CA 0.000 56.141 56.287 -0.244 0.000 0.000 110 K CB 0.000 32.423 32.500 -0.129 0.000 0.000 111 I N -5.916 114.480 120.570 -0.291 0.000 3.100 111 I HA 0.412 4.654 4.170 -0.076 -0.117 0.312 111 I C -2.202 173.976 176.117 0.101 0.000 1.063 111 I CA -1.981 59.237 61.300 -0.136 0.000 1.031 111 I CB 3.337 41.171 38.000 -0.276 0.000 1.243 111 I HN 0.278 8.157 8.210 -0.350 0.121 0.483 112 F N 0.519 120.479 119.950 0.017 0.000 2.579 112 F HA 0.908 5.694 4.527 0.234 -0.119 0.324 112 F C -2.145 173.680 175.800 0.042 0.000 1.058 112 F CA -2.380 55.690 58.000 0.116 0.000 0.944 112 F CB 4.384 43.471 39.000 0.145 0.000 1.245 112 F HN 0.227 8.576 8.300 0.272 0.114 0.477 113 V N -2.697 116.451 119.914 -1.277 0.000 3.087 113 V HA 0.890 5.035 4.120 -0.252 -0.176 0.306 113 V C -1.747 173.804 176.094 -0.905 0.000 1.187 113 V CA -2.620 59.251 62.300 -0.715 0.000 0.999 113 V CB 3.635 35.264 31.823 -0.322 0.000 1.049 113 V HN 0.166 7.257 8.190 -1.832 0.000 0.431 114 G N -0.851 107.783 108.800 -0.276 0.000 2.766 114 G HA2 0.584 4.600 3.960 -0.206 0.000 0.288 114 G HA3 0.584 4.612 3.960 0.114 0.000 0.288 114 G C -1.218 173.670 174.900 -0.020 0.000 1.408 114 G CA -1.367 43.676 45.100 -0.095 0.000 0.852 114 G HN -0.113 8.147 8.290 -0.049 0.000 0.487 115 G N -2.253 106.540 108.800 -0.010 0.000 2.132 115 G HA2 -0.424 3.549 3.960 0.022 0.000 0.234 115 G HA3 -0.424 3.551 3.960 0.024 0.000 0.234 115 G C -0.212 174.646 174.900 -0.071 0.000 0.989 115 G CA -0.007 45.090 45.100 -0.004 0.000 0.676 115 G HN -0.285 8.005 8.290 -0.000 0.000 0.522 116 L N 1.202 122.322 121.223 -0.172 0.000 2.865 116 L HA -0.380 3.861 4.340 -0.165 0.000 0.283 116 L C 0.237 177.083 176.870 -0.040 0.000 1.101 116 L CA 0.540 55.249 54.840 -0.219 0.000 1.061 116 L CB -1.681 39.978 42.059 -0.668 0.000 1.437 116 L HN -0.705 7.351 8.230 -0.220 0.041 0.460 117 S N 2.658 118.363 115.700 0.008 0.000 2.695 117 S HA -0.172 4.314 4.470 0.025 0.000 0.250 117 S C -0.399 174.273 174.600 0.120 0.000 1.355 117 S CA 0.304 58.528 58.200 0.040 0.000 0.965 117 S CB 0.745 63.944 63.200 -0.002 0.000 0.987 117 S HN -0.484 7.812 8.310 -0.024 0.000 0.576 118 V N -4.859 115.100 119.914 0.076 0.000 2.785 118 V HA 0.155 4.340 4.120 0.108 0.000 0.300 118 V C 1.152 177.259 176.094 0.022 0.000 1.062 118 V CA -2.132 60.209 62.300 0.068 0.000 1.029 118 V CB 0.915 32.759 31.823 0.036 0.000 1.024 118 V HN -0.295 7.920 8.190 0.041 0.000 0.477 119 N N 2.766 121.442 118.700 -0.040 0.000 2.626 119 N HA -0.464 4.196 4.740 -0.133 0.000 0.225 119 N C -0.243 175.221 175.510 -0.076 0.000 0.854 119 N CA 2.237 55.236 53.050 -0.084 0.000 1.911 119 N CB -0.267 38.191 38.487 -0.048 0.000 0.892 119 N HN 0.637 8.982 8.380 -0.058 0.000 0.558 120 T N 1.992 116.550 114.554 0.007 0.000 2.819 120 T HA -0.338 4.172 4.350 0.015 -0.151 0.282 120 T C -0.724 174.011 174.700 0.057 0.000 1.013 120 T CA 2.826 64.956 62.100 0.049 0.000 1.159 120 T CB 0.331 69.262 68.868 0.104 0.000 1.007 120 T HN 0.030 8.136 8.240 0.033 0.154 0.514 121 T N 3.149 117.723 114.554 0.032 0.000 2.932 121 T HA 0.082 4.421 4.350 -0.019 0.000 0.289 121 T C 1.038 175.795 174.700 0.094 0.000 1.039 121 T CA -1.962 60.152 62.100 0.023 0.000 1.024 121 T CB 2.099 70.945 68.868 -0.037 0.000 1.090 121 T HN -0.431 8.150 8.240 0.027 -0.325 0.496 122 V N 6.681 126.664 119.914 0.114 0.000 2.252 122 V HA -0.511 3.678 4.120 0.115 0.000 0.255 122 V C 1.540 177.684 176.094 0.082 0.000 1.071 122 V CA 4.775 67.138 62.300 0.104 0.000 1.050 122 V CB 0.144 32.023 31.823 0.094 0.000 0.654 122 V HN 0.550 8.806 8.190 0.110 0.000 0.448 123 E N -1.240 119.008 120.200 0.080 0.000 2.253 123 E HA -0.478 3.938 4.350 0.109 0.000 0.202 123 E C 1.961 178.664 176.600 0.172 0.000 1.014 123 E CA 3.334 59.800 56.400 0.111 0.000 0.823 123 E CB -0.441 29.311 29.700 0.087 0.000 0.736 123 E HN 0.286 8.687 8.360 0.065 -0.002 0.478 124 D N -0.782 119.678 120.400 0.100 0.000 2.085 124 D HA -0.148 4.644 4.640 0.254 0.000 0.199 124 D C 2.423 178.503 176.300 -0.366 0.000 0.981 124 D CA 3.589 57.582 54.000 -0.012 0.000 0.834 124 D CB -0.169 40.629 40.800 -0.003 0.000 0.992 124 D HN 0.567 8.786 8.370 0.079 0.198 0.457 125 V N 0.779 120.639 119.914 -0.092 0.000 2.307 125 V HA -0.400 3.786 4.120 0.109 0.000 0.245 125 V C 1.291 177.437 176.094 0.087 0.000 1.045 125 V CA 3.360 65.713 62.300 0.089 0.000 1.024 125 V CB -0.053 31.900 31.823 0.217 0.000 0.651 125 V HN -0.726 7.466 8.190 0.002 0.000 0.449 126 K N 0.230 120.672 120.400 0.069 0.000 2.000 126 K HA -0.462 3.940 4.320 0.138 0.000 0.218 126 K C 1.483 178.106 176.600 0.038 0.000 1.053 126 K CA 3.869 60.211 56.287 0.091 0.000 0.946 126 K CB -0.156 32.401 32.500 0.095 0.000 0.723 126 K HN 0.409 8.592 8.250 0.067 0.107 0.446 127 H N -1.571 117.525 119.070 0.044 0.000 2.421 127 H HA -0.258 4.294 4.556 -0.006 0.000 0.298 127 H C 2.228 177.516 175.328 -0.067 0.000 1.087 127 H CA 2.540 58.584 56.048 -0.007 0.000 1.330 127 H CB -0.611 29.142 29.762 -0.014 0.000 1.388 127 H HN -0.530 7.799 8.280 0.083 0.000 0.526 128 Y N 2.096 121.762 120.300 -1.057 0.000 2.049 128 Y HA -0.416 3.653 4.550 -0.801 0.000 0.277 128 Y C 1.595 176.877 175.900 -1.029 0.000 1.143 128 Y CA 2.291 59.765 58.100 -1.044 0.000 1.115 128 Y CB -0.185 37.546 38.460 -1.214 0.000 0.975 128 Y HN -0.282 7.171 8.280 -1.047 0.198 0.487 129 F N -4.038 115.418 119.950 -0.823 0.000 2.615 129 F HA -0.139 3.545 4.527 -1.405 0.000 0.297 129 F C 1.565 177.105 175.800 -0.433 0.000 1.124 129 F CA 2.623 60.088 58.000 -0.892 0.000 1.451 129 F CB -0.238 38.364 39.000 -0.663 0.000 1.103 129 F HN 0.356 8.390 8.300 -0.443 0.000 0.569 130 E N 0.655 120.801 120.200 -0.090 0.000 2.118 130 E HA -0.438 4.033 4.350 0.051 -0.090 0.195 130 E C 0.979 177.579 176.600 0.001 0.000 0.992 130 E CA 2.850 59.254 56.400 0.008 0.000 0.804 130 E CB -0.126 29.603 29.700 0.049 0.000 0.741 130 E HN -0.046 8.122 8.360 -0.104 0.129 0.458 131 Q N -4.152 115.624 119.800 -0.040 0.000 2.369 131 Q HA -0.184 4.189 4.340 0.055 0.000 0.206 131 Q C 1.377 177.490 176.000 0.188 0.000 0.963 131 Q CA 2.049 57.880 55.803 0.047 0.000 0.894 131 Q CB -0.056 28.697 28.738 0.026 0.000 0.965 131 Q HN -0.584 7.597 8.270 -0.131 0.011 0.475 132 F N -0.856 118.943 119.950 -0.252 0.000 2.473 132 F HA 0.069 4.454 4.527 -0.236 0.000 0.294 132 F C -0.043 175.598 175.800 -0.266 0.000 1.103 132 F CA -0.800 57.011 58.000 -0.315 0.000 1.442 132 F CB 1.177 39.863 39.000 -0.523 0.000 1.097 132 F HN -0.124 8.007 8.300 -0.032 0.149 0.547 133 G N -5.031 103.759 108.800 -0.018 0.000 2.561 133 G HA2 0.170 4.167 3.960 0.062 0.000 0.310 133 G HA3 0.170 4.188 3.960 0.096 0.000 0.310 133 G C -1.847 173.117 174.900 0.107 0.000 1.292 133 G CA 0.112 45.244 45.100 0.053 0.000 0.811 133 G HN -0.493 7.682 8.290 -0.012 0.108 0.482 134 K N 0.538 121.033 120.400 0.158 0.000 2.002 134 K HA -0.279 4.097 4.320 0.095 0.000 0.209 134 K C 0.235 176.925 176.600 0.149 0.000 1.048 134 K CA 1.462 57.826 56.287 0.129 0.000 0.930 134 K CB -0.048 32.524 32.500 0.119 0.000 0.714 134 K HN 0.084 8.450 8.250 0.192 0.000 0.438 135 V N -1.570 118.483 119.914 0.231 0.000 4.438 135 V HA -0.299 4.159 4.120 0.291 -0.164 0.425 135 V C -0.761 175.415 176.094 0.137 0.000 0.682 135 V CA 0.571 63.007 62.300 0.228 0.000 1.725 135 V CB -1.077 30.871 31.823 0.209 0.000 2.088 135 V HN -0.283 8.092 8.190 0.309 0.000 0.484 136 D N 4.211 124.677 120.400 0.109 0.000 2.301 136 D HA 0.050 4.733 4.640 0.072 0.000 0.206 136 D C -0.530 175.813 176.300 0.071 0.000 0.979 136 D CA 1.340 55.385 54.000 0.075 0.000 0.874 136 D CB 1.477 42.310 40.800 0.055 0.000 0.968 136 D HN -0.119 8.317 8.370 0.110 0.000 0.510 137 D N -0.494 119.953 120.400 0.078 0.000 2.738 137 D HA 0.238 4.922 4.640 0.073 0.000 0.237 137 D C -2.539 173.817 176.300 0.094 0.000 1.123 137 D CA -0.387 53.658 54.000 0.075 0.000 0.856 137 D CB 3.455 44.289 40.800 0.057 0.000 1.552 137 D HN -0.772 7.623 8.370 0.086 0.026 0.480 138 A N 1.306 124.183 122.820 0.095 0.000 2.684 138 A HA 0.229 4.602 4.320 0.087 0.000 0.289 138 A C -1.950 175.687 177.584 0.087 0.000 1.139 138 A CA -0.453 51.642 52.037 0.098 0.000 0.793 138 A CB 1.224 20.297 19.000 0.121 0.000 1.334 138 A HN 0.157 8.360 8.150 0.089 0.000 0.408 139 M N 0.796 120.443 119.600 0.079 0.000 2.724 139 M HA 0.470 5.001 4.480 0.086 0.000 0.310 139 M C -1.824 174.457 176.300 -0.031 0.000 1.217 139 M CA -1.486 53.855 55.300 0.070 0.000 0.894 139 M CB 2.588 35.266 32.600 0.129 0.000 1.719 139 M HN 0.329 8.559 8.290 0.086 0.112 0.479 140 L N -1.416 119.797 121.223 -0.017 0.000 2.436 140 L HA 0.227 4.316 4.340 -0.419 0.000 0.268 140 L C -1.431 175.250 176.870 -0.315 0.000 0.974 140 L CA -1.320 53.378 54.840 -0.237 0.000 0.826 140 L CB 3.137 45.178 42.059 -0.031 0.000 1.291 140 L HN 0.033 8.316 8.230 0.088 0.000 0.406 141 M N 1.292 120.446 119.600 -0.744 0.000 2.205 141 M HA 0.315 4.687 4.480 -0.180 0.000 0.344 141 M C -1.265 174.458 176.300 -0.962 0.000 1.085 141 M CA -0.874 54.033 55.300 -0.655 0.000 1.001 141 M CB 0.474 32.552 32.600 -0.870 0.000 1.626 141 M HN 0.382 7.996 8.290 -0.898 0.137 0.442 142 F N 2.255 122.005 119.950 -0.334 0.000 3.022 142 F HA 0.186 4.545 4.527 -0.281 0.000 0.193 142 F C -0.435 175.246 175.800 -0.198 0.000 1.462 142 F CA -0.479 57.370 58.000 -0.250 0.000 0.914 142 F CB 1.598 40.508 39.000 -0.151 0.000 2.028 142 F HN 0.181 8.661 8.300 0.299 0.000 0.451 143 D N -0.088 120.385 120.400 0.122 0.000 2.787 143 D HA 0.165 4.810 4.640 0.008 0.000 0.246 143 D C -1.462 174.848 176.300 0.018 0.000 1.150 143 D CA -1.654 52.362 54.000 0.026 0.000 0.864 143 D CB 2.333 43.126 40.800 -0.012 0.000 1.481 143 D HN -0.317 8.181 8.370 0.213 0.000 0.509 144 K N 3.019 123.425 120.400 0.011 0.000 2.511 144 K HA -0.316 4.006 4.320 0.003 0.000 0.277 144 K C -0.728 175.862 176.600 -0.017 0.000 1.025 144 K CA 1.351 57.639 56.287 0.001 0.000 1.112 144 K CB -0.026 32.478 32.500 0.006 0.000 0.859 144 K HN 0.330 8.590 8.250 0.017 0.000 0.485 145 T N -3.843 110.696 114.554 -0.024 0.000 3.830 145 T HA -0.358 3.969 4.350 -0.038 0.000 0.351 145 T C -1.049 173.628 174.700 -0.039 0.000 0.758 145 T CA 1.519 63.599 62.100 -0.032 0.000 1.857 145 T CB -1.341 67.511 68.868 -0.026 0.000 1.864 145 T HN 0.459 8.684 8.240 -0.025 0.000 0.772 146 T N -3.958 110.574 114.554 -0.037 0.000 4.152 146 T HA 0.035 4.354 4.350 -0.052 0.000 0.237 146 T C -0.419 174.279 174.700 -0.004 0.000 0.971 146 T CA -0.973 61.097 62.100 -0.050 0.000 1.328 146 T CB 0.596 69.403 68.868 -0.102 0.000 0.912 146 T HN 0.163 8.283 8.240 -0.027 0.104 0.587 147 N N 2.744 121.444 118.700 -0.000 0.000 3.115 147 N HA -0.082 4.741 4.740 0.138 0.000 0.305 147 N C -0.658 174.902 175.510 0.083 0.000 1.305 147 N CA 1.123 54.196 53.050 0.039 0.000 1.154 147 N CB -0.945 37.478 38.487 -0.108 0.000 1.454 147 N HN 0.468 8.830 8.380 -0.030 0.000 0.551 148 R N -1.753 118.820 120.500 0.121 0.000 2.437 148 R HA 0.148 4.558 4.340 0.116 0.000 0.184 148 R C 0.730 177.175 176.300 0.242 0.000 0.850 148 R CA 0.365 56.562 56.100 0.161 0.000 1.073 148 R CB 2.058 32.459 30.300 0.168 0.000 1.336 148 R HN 0.075 8.314 8.270 0.105 0.094 0.640 149 H N 0.309 119.404 119.070 0.041 0.000 2.326 149 H HA -0.035 4.540 4.556 0.031 0.000 0.358 149 H C -0.542 174.797 175.328 0.018 0.000 1.834 149 H CA 0.027 56.094 56.048 0.031 0.000 1.427 149 H CB 0.969 30.748 29.762 0.029 0.000 1.638 149 H HN -0.213 8.269 8.280 0.337 0.000 0.567 150 R N -1.522 119.044 120.500 0.110 0.000 2.543 150 R HA 0.127 4.465 4.340 -0.003 0.000 0.268 150 R C -0.963 175.309 176.300 -0.048 0.000 1.067 150 R CA -0.372 55.741 56.100 0.022 0.000 1.142 150 R CB 1.555 31.877 30.300 0.038 0.000 1.110 150 R HN 0.074 8.405 8.270 0.102 0.000 0.549 151 G N -2.173 106.506 108.800 -0.202 0.000 2.911 151 G HA2 0.450 4.202 3.960 -0.347 0.000 0.299 151 G HA3 0.450 4.178 3.960 -0.744 -0.215 0.299 151 G C -2.674 171.969 174.900 -0.429 0.000 1.283 151 G CA -0.680 44.136 45.100 -0.473 0.000 0.805 151 G HN -0.131 8.040 8.290 -0.198 0.000 0.548 152 F N -4.990 114.706 119.950 -0.423 0.000 2.596 152 F HA 0.932 5.249 4.527 -0.641 -0.174 0.311 152 F C -1.210 174.049 175.800 -0.901 0.000 1.116 152 F CA -2.697 54.932 58.000 -0.619 0.000 0.957 152 F CB 2.614 41.418 39.000 -0.327 0.000 1.250 152 F HN -0.276 6.918 8.300 -1.843 0.000 0.444 153 G N 0.245 108.582 108.800 -0.773 0.000 2.454 153 G HA2 0.340 3.851 3.960 -0.779 0.000 0.329 153 G HA3 0.340 4.122 3.960 -0.483 -0.112 0.329 153 G C -2.804 171.631 174.900 -0.773 0.000 1.177 153 G CA -1.817 42.844 45.100 -0.732 0.000 0.951 153 G HN 0.315 8.037 8.290 -0.756 0.114 0.485 154 F N -0.699 119.221 119.950 -0.050 0.000 2.382 154 F HA 0.527 5.150 4.527 -0.060 -0.132 0.361 154 F C -0.484 175.278 175.800 -0.064 0.000 1.109 154 F CA -2.328 55.648 58.000 -0.039 0.000 1.031 154 F CB 0.878 39.898 39.000 0.033 0.000 1.234 154 F HN 0.112 8.187 8.300 -0.232 0.086 0.445 155 V N 4.335 124.270 119.914 0.035 0.000 3.406 155 V HA 0.457 4.716 4.120 0.049 -0.110 0.305 155 V C -0.047 176.009 176.094 -0.062 0.000 1.136 155 V CA -1.817 60.479 62.300 -0.006 0.000 1.011 155 V CB 2.010 33.758 31.823 -0.125 0.000 1.221 155 V HN 0.048 8.234 8.190 -0.007 0.000 0.454 156 T N 2.505 117.040 114.554 -0.032 0.000 3.829 156 T HA 0.168 4.237 4.350 -0.468 0.000 0.332 156 T C -2.284 172.373 174.700 -0.073 0.000 0.845 156 T CA 0.518 62.493 62.100 -0.209 0.000 1.010 156 T CB 1.223 70.042 68.868 -0.081 0.000 1.051 156 T HN -0.074 8.249 8.240 0.139 0.000 0.465 157 F N 1.655 121.597 119.950 -0.013 0.000 2.500 157 F HA 0.560 5.157 4.527 0.020 -0.059 0.349 157 F C -0.768 175.039 175.800 0.012 0.000 1.127 157 F CA -2.816 55.193 58.000 0.014 0.000 0.998 157 F CB 1.248 40.271 39.000 0.038 0.000 1.237 157 F HN -0.132 7.258 8.300 -1.517 0.000 0.439 158 E N 1.217 121.463 120.200 0.077 0.000 2.279 158 E HA -0.480 3.854 4.350 -0.027 0.000 0.205 158 E C 0.373 177.028 176.600 0.091 0.000 1.028 158 E CA 2.238 58.660 56.400 0.036 0.000 0.830 158 E CB 0.149 29.875 29.700 0.044 0.000 0.736 158 E HN 0.531 8.942 8.360 0.085 0.000 0.478 159 S N -0.262 115.561 115.700 0.204 0.000 3.106 159 S HA -0.174 4.371 4.470 0.124 0.000 0.304 159 S C -0.005 174.728 174.600 0.221 0.000 1.118 159 S CA 0.800 59.123 58.200 0.204 0.000 1.403 159 S CB -1.167 62.174 63.200 0.236 0.000 1.555 159 S HN -0.215 8.202 8.310 0.264 0.051 0.584 160 E N 6.150 126.416 120.200 0.111 0.000 2.118 160 E HA -0.497 3.895 4.350 0.070 0.000 0.195 160 E C 1.295 177.955 176.600 0.100 0.000 0.992 160 E CA 4.010 60.460 56.400 0.082 0.000 0.804 160 E CB 0.090 29.810 29.700 0.034 0.000 0.741 160 E HN 0.059 8.450 8.360 0.076 0.015 0.458 161 D N -0.897 119.549 120.400 0.076 0.000 2.177 161 D HA -0.335 4.326 4.640 0.035 0.000 0.189 161 D C 2.085 178.414 176.300 0.050 0.000 1.002 161 D CA 3.539 57.567 54.000 0.047 0.000 0.845 161 D CB -0.483 40.333 40.800 0.027 0.000 0.960 161 D HN 0.212 8.614 8.370 0.069 0.009 0.447 162 I N -0.691 119.910 120.570 0.052 0.000 2.163 162 I HA -0.394 3.721 4.170 -0.092 0.000 0.243 162 I C 1.694 177.896 176.117 0.142 0.000 1.085 162 I CA 2.800 64.097 61.300 -0.004 0.000 1.347 162 I CB 0.134 38.067 38.000 -0.111 0.000 1.044 162 I HN -0.609 7.642 8.210 0.068 0.000 0.408 163 V N 0.023 120.128 119.914 0.318 0.000 2.370 163 V HA -0.614 3.772 4.120 0.443 0.000 0.252 163 V C 2.429 178.619 176.094 0.160 0.000 1.068 163 V CA 3.537 66.024 62.300 0.311 0.000 1.061 163 V CB -1.301 30.627 31.823 0.176 0.000 0.656 163 V HN -0.604 7.746 8.190 0.363 0.058 0.455 164 E N -1.176 119.087 120.200 0.105 0.000 2.033 164 E HA -0.480 3.905 4.350 0.058 0.000 0.199 164 E C 2.135 178.776 176.600 0.068 0.000 1.011 164 E CA 3.804 60.244 56.400 0.066 0.000 0.815 164 E CB -0.134 29.592 29.700 0.044 0.000 0.755 164 E HN 0.327 8.536 8.360 0.104 0.214 0.451 165 K N -1.437 118.999 120.400 0.060 0.000 2.020 165 K HA -0.139 4.212 4.320 0.050 0.000 0.206 165 K C 2.420 179.089 176.600 0.115 0.000 1.038 165 K CA 2.537 58.858 56.287 0.057 0.000 0.947 165 K CB -0.040 32.468 32.500 0.013 0.000 0.744 165 K HN -0.754 7.523 8.250 0.046 0.000 0.442 166 V N 0.556 120.568 119.914 0.164 0.000 2.511 166 V HA -0.398 4.098 4.120 0.626 0.000 0.257 166 V C 0.275 176.631 176.094 0.437 0.000 1.088 166 V CA 2.773 65.322 62.300 0.415 0.000 1.098 166 V CB -0.796 31.216 31.823 0.316 0.000 0.674 166 V HN -0.108 8.128 8.190 0.077 0.000 0.470 167 C N -3.351 116.094 119.300 0.241 0.000 2.475 167 C HA -0.206 4.469 4.460 0.216 -0.085 0.279 167 C C 2.626 177.637 174.990 0.035 0.000 1.322 167 C CA 1.986 61.102 59.018 0.165 0.000 1.734 167 C CB -0.441 27.370 27.740 0.119 0.000 2.005 167 C HN -0.504 7.792 8.230 0.194 0.050 0.495 168 E N -0.519 119.686 120.200 0.009 0.000 2.285 168 E HA -0.104 4.185 4.350 -0.101 0.000 0.194 168 E C 0.706 177.151 176.600 -0.259 0.000 0.997 168 E CA 1.426 57.778 56.400 -0.080 0.000 0.845 168 E CB 0.318 30.038 29.700 0.033 0.000 0.782 168 E HN -0.119 8.169 8.360 0.059 0.107 0.491 169 I N 1.457 121.923 120.570 -0.174 0.000 2.826 169 I HA -0.252 3.852 4.170 -0.110 0.000 0.295 169 I C -0.023 175.868 176.117 -0.377 0.000 1.213 169 I CA 0.635 61.769 61.300 -0.277 0.000 1.436 169 I CB -0.202 37.409 38.000 -0.648 0.000 1.348 169 I HN -0.627 7.431 8.210 -0.044 0.126 0.570 170 H N 5.942 125.014 119.070 0.004 0.000 2.469 170 H HA 0.192 4.908 4.556 0.122 -0.087 0.286 170 H C -1.049 174.448 175.328 0.281 0.000 1.106 170 H CA -0.196 55.913 56.048 0.103 0.000 1.055 170 H CB 0.348 30.142 29.762 0.053 0.000 1.618 170 H HN 0.399 8.762 8.280 0.138 0.000 0.559 171 F N -0.492 119.450 119.950 -0.014 0.000 2.860 171 F HA 0.141 4.985 4.527 0.078 -0.271 0.435 171 F C -1.035 174.789 175.800 0.041 0.000 1.174 171 F CA -0.914 57.110 58.000 0.039 0.000 1.126 171 F CB -0.283 38.750 39.000 0.055 0.000 2.569 171 F HN -0.483 7.761 8.300 0.029 0.073 0.495 172 H N 1.609 120.762 119.070 0.139 0.000 1.879 172 H HA -0.036 4.645 4.556 0.208 0.000 0.344 172 H C -1.045 174.238 175.328 -0.076 0.000 2.156 172 H CA 1.919 58.052 56.048 0.141 0.000 1.327 172 H CB 1.069 31.009 29.762 0.297 0.000 1.598 172 H HN -0.080 8.282 8.280 0.136 0.000 0.459 173 E N -1.400 118.830 120.200 0.051 0.000 2.502 173 E HA 0.527 4.974 4.350 -0.270 -0.259 0.261 173 E C -0.964 175.233 176.600 -0.672 0.000 0.974 173 E CA -1.059 55.186 56.400 -0.258 0.000 0.795 173 E CB 1.603 31.225 29.700 -0.130 0.000 1.385 173 E HN -0.042 8.470 8.360 0.254 0.000 0.400 174 I N 7.667 127.886 120.570 -0.585 0.000 2.224 174 I HA 0.096 3.502 4.170 -1.273 0.000 0.293 174 I C -0.842 175.016 176.117 -0.431 0.000 1.155 174 I CA -1.262 59.611 61.300 -0.711 0.000 1.297 174 I CB -0.232 37.521 38.000 -0.412 0.000 1.487 174 I HN 0.419 8.284 8.210 -0.392 0.109 0.564 175 N N 7.977 126.430 118.700 -0.412 0.000 1.978 175 N HA -0.379 4.263 4.740 -0.162 0.000 0.217 175 N C -0.584 174.829 175.510 -0.161 0.000 0.677 175 N CA 3.356 56.285 53.050 -0.202 0.000 4.021 175 N CB -1.270 37.141 38.487 -0.126 0.000 0.740 175 N HN 0.347 8.382 8.380 -0.575 0.000 0.276 176 N N -2.350 116.251 118.700 -0.164 0.000 2.039 176 N HA 0.059 4.732 4.740 -0.112 0.000 0.228 176 N C -1.473 173.954 175.510 -0.139 0.000 1.369 176 N CA 0.055 53.032 53.050 -0.123 0.000 0.806 176 N CB 1.495 39.931 38.487 -0.084 0.000 1.190 176 N HN 0.470 8.643 8.380 -0.188 0.095 0.506 177 K N -1.208 119.079 120.400 -0.189 0.000 2.346 177 K HA 0.247 4.462 4.320 -0.175 0.000 0.238 177 K C -1.730 174.672 176.600 -0.330 0.000 1.039 177 K CA -1.633 54.530 56.287 -0.207 0.000 0.861 177 K CB 3.284 35.692 32.500 -0.154 0.000 1.278 177 K HN -0.619 7.376 8.250 -0.223 0.121 0.460 178 M N 2.795 122.108 119.600 -0.478 0.000 3.231 178 M HA 0.321 4.684 4.480 -0.676 -0.288 0.231 178 M C 0.358 176.384 176.300 -0.456 0.000 1.136 178 M CA -2.770 51.996 55.300 -0.889 0.000 0.990 178 M CB -1.676 29.374 32.600 -2.582 0.000 1.291 178 M HN 0.222 8.287 8.290 -0.374 0.000 0.565 179 V N -0.229 119.590 119.914 -0.159 0.000 4.012 179 V HA -0.247 3.924 4.120 0.039 -0.028 0.284 179 V C -0.921 175.286 176.094 0.188 0.000 1.020 179 V CA -0.475 61.846 62.300 0.035 0.000 1.039 179 V CB 0.428 32.279 31.823 0.045 0.000 1.203 179 V HN -0.653 7.372 8.190 -0.187 0.053 0.456 180 E N -2.365 117.989 120.200 0.257 0.000 2.416 180 E HA 0.349 4.891 4.350 0.320 0.000 0.273 180 E C -1.884 174.967 176.600 0.418 0.000 0.935 180 E CA -1.644 54.956 56.400 0.333 0.000 0.784 180 E CB 4.218 34.095 29.700 0.294 0.000 1.301 180 E HN -0.365 8.111 8.360 0.193 0.000 0.454 181 C N 1.578 121.161 119.300 0.471 0.000 2.608 181 C HA 0.781 5.614 4.460 0.287 -0.201 0.325 181 C C -1.818 173.371 174.990 0.332 0.000 1.147 181 C CA -2.243 57.026 59.018 0.418 0.000 1.359 181 C CB 2.455 30.543 27.740 0.580 0.000 1.912 181 C HN 0.337 8.781 8.230 0.356 0.000 0.466 182 K N 5.647 126.256 120.400 0.349 0.000 2.378 182 K HA 0.402 4.969 4.320 0.163 -0.149 0.244 182 K C -1.094 175.611 176.600 0.175 0.000 1.039 182 K CA -2.202 54.227 56.287 0.236 0.000 0.863 182 K CB 4.848 37.482 32.500 0.224 0.000 1.326 182 K HN 0.846 9.228 8.250 0.419 0.119 0.460 183 K N 0.348 120.803 120.400 0.092 0.000 2.095 183 K HA 0.118 4.444 4.320 0.010 0.000 0.252 183 K C -1.864 174.741 176.600 0.009 0.000 0.977 183 K CA -1.166 55.140 56.287 0.032 0.000 0.900 183 K CB 0.438 32.948 32.500 0.018 0.000 1.060 183 K HN -0.179 8.114 8.250 0.071 0.000 0.449 184 A N 0.000 122.800 122.820 -0.033 0.000 2.254 184 A HA 0.000 4.296 4.320 -0.040 0.000 0.244 184 A CA 0.000 52.012 52.037 -0.041 0.000 0.836 184 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 184 A HN 0.000 8.107 8.150 -0.072 0.000 0.486