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 1ozs_1_A DATA FIRST_RESID 89 DATA SEQUENCE MKGKSEEELS DLFRMFDKNA DGYIDLEELK IMLQATGETI TEDDIEELMK DATA SEQUENCE DGDKNNDGRI DYDEFLEFMK GVE 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 89 M HA 0.000 4.478 4.480 -0.003 0.000 0.000 89 M C 0.000 176.299 176.300 -0.002 0.000 0.000 89 M CA 0.000 55.299 55.300 -0.002 0.000 0.000 89 M CB 0.000 32.599 32.600 -0.002 0.000 0.000 90 K N 1.660 122.059 120.400 -0.000 0.000 2.107 90 K HA 0.138 4.456 4.320 -0.003 0.000 0.251 90 K C -0.701 175.900 176.600 0.001 0.000 1.012 90 K CA -0.128 56.158 56.287 -0.000 0.000 0.920 90 K CB 1.169 33.671 32.500 0.003 0.000 1.033 90 K HN -0.291 7.960 8.250 0.001 0.000 0.478 91 G N 0.168 108.968 108.800 0.001 0.000 2.672 91 G HA2 0.146 4.109 3.960 0.004 0.000 0.292 91 G HA3 0.146 4.106 3.960 -0.001 0.000 0.292 91 G C -1.884 173.020 174.900 0.006 0.000 1.375 91 G CA -0.468 44.634 45.100 0.002 0.000 0.890 91 G HN -0.008 8.282 8.290 -0.000 0.000 0.476 92 K N 0.396 120.802 120.400 0.009 0.000 2.292 92 K HA 0.136 4.467 4.320 0.019 0.000 0.290 92 K C -0.782 175.826 176.600 0.012 0.000 1.083 92 K CA 0.423 56.719 56.287 0.014 0.000 0.918 92 K CB 0.466 32.976 32.500 0.017 0.000 1.089 92 K HN 0.149 8.403 8.250 0.007 0.000 0.473 93 S N 3.109 118.817 115.700 0.013 0.000 3.352 93 S HA -0.000 4.473 4.470 0.006 0.000 0.242 93 S C 0.177 174.784 174.600 0.011 0.000 1.075 93 S CA 1.280 59.482 58.200 0.004 0.000 1.026 93 S CB 0.580 63.772 63.200 -0.014 0.000 1.009 93 S HN 0.470 8.791 8.310 0.019 0.000 0.429 94 E N 2.437 122.648 120.200 0.020 0.000 2.107 94 E HA -0.301 4.068 4.350 0.031 0.000 0.191 94 E C 1.442 178.117 176.600 0.124 0.000 0.982 94 E CA 3.083 59.515 56.400 0.053 0.000 0.809 94 E CB 0.148 29.868 29.700 0.034 0.000 0.756 94 E HN 0.311 8.679 8.360 0.013 0.000 0.459 95 E N -1.795 118.460 120.200 0.091 0.000 2.160 95 E HA -0.371 4.048 4.350 0.114 0.000 0.195 95 E C 2.225 178.886 176.600 0.101 0.000 0.991 95 E CA 3.759 60.216 56.400 0.095 0.000 0.810 95 E CB -0.506 29.232 29.700 0.064 0.000 0.742 95 E HN 0.546 8.944 8.360 0.063 0.000 0.466 96 E N -1.609 118.644 120.200 0.087 0.000 2.017 96 E HA -0.259 4.142 4.350 0.086 0.000 0.193 96 E C 2.541 179.227 176.600 0.143 0.000 0.997 96 E CA 2.749 59.204 56.400 0.092 0.000 0.804 96 E CB -0.382 29.355 29.700 0.062 0.000 0.757 96 E HN 0.159 8.539 8.360 0.070 0.021 0.448 97 L N -1.478 119.834 121.223 0.149 0.000 2.156 97 L HA -0.239 4.297 4.340 0.328 0.000 0.208 97 L C 2.097 179.211 176.870 0.406 0.000 1.095 97 L CA 2.816 57.812 54.840 0.260 0.000 0.770 97 L CB -0.220 41.824 42.059 -0.025 0.000 0.914 97 L HN -0.756 7.533 8.230 0.098 0.000 0.439 98 S N -0.634 115.237 115.700 0.284 0.000 2.392 98 S HA -0.441 3.913 4.470 -0.193 0.000 0.232 98 S C 2.267 176.902 174.600 0.060 0.000 1.041 98 S CA 3.918 62.179 58.200 0.100 0.000 1.026 98 S CB -0.395 62.895 63.200 0.150 0.000 0.845 98 S HN 0.335 8.683 8.310 0.264 0.121 0.465 99 D N 0.648 121.120 120.400 0.120 0.000 2.249 99 D HA -0.026 4.644 4.640 0.050 0.000 0.205 99 D C 1.934 178.311 176.300 0.128 0.000 0.962 99 D CA 2.277 56.332 54.000 0.091 0.000 0.860 99 D CB 0.263 41.109 40.800 0.078 0.000 0.955 99 D HN -0.722 7.720 8.370 0.146 0.016 0.505 100 L N 0.116 121.486 121.223 0.245 0.000 2.005 100 L HA -0.357 4.112 4.340 0.214 0.000 0.207 100 L C 1.749 178.762 176.870 0.239 0.000 1.072 100 L CA 3.121 58.153 54.840 0.319 0.000 0.744 100 L CB -0.010 42.395 42.059 0.577 0.000 0.895 100 L HN -0.821 7.468 8.230 0.283 0.111 0.433 101 F N -1.085 118.899 119.950 0.057 0.000 2.126 101 F HA -0.468 3.690 4.527 -0.613 0.000 0.299 101 F C 1.528 177.230 175.800 -0.162 0.000 1.096 101 F CA 4.051 61.886 58.000 -0.275 0.000 1.255 101 F CB 0.002 38.856 39.000 -0.244 0.000 0.997 101 F HN 0.622 9.176 8.300 0.601 0.107 0.479 102 R N -1.895 118.588 120.500 -0.028 0.000 2.091 102 R HA -0.393 3.866 4.340 -0.134 0.000 0.238 102 R C 1.325 177.546 176.300 -0.132 0.000 1.136 102 R CA 3.220 59.262 56.100 -0.096 0.000 0.959 102 R CB -0.211 30.063 30.300 -0.043 0.000 0.856 102 R HN -0.654 7.649 8.270 0.067 0.008 0.437 103 M N -3.383 116.164 119.600 -0.088 0.000 2.388 103 M HA -0.182 4.227 4.480 -0.118 0.000 0.265 103 M C 1.229 177.424 176.300 -0.175 0.000 1.088 103 M CA 2.231 57.463 55.300 -0.113 0.000 1.134 103 M CB 0.332 32.883 32.600 -0.081 0.000 1.384 103 M HN -0.802 7.378 8.290 -0.032 0.091 0.447 104 F N -1.594 118.170 119.950 -0.311 0.000 2.206 104 F HA -0.241 4.118 4.527 -0.281 0.000 0.298 104 F C 1.122 176.648 175.800 -0.456 0.000 1.090 104 F CA 2.085 59.850 58.000 -0.392 0.000 1.323 104 F CB 0.941 39.612 39.000 -0.548 0.000 1.028 104 F HN 0.030 8.096 8.300 -0.055 0.201 0.492 105 D N 0.309 120.490 120.400 -0.365 0.000 2.767 105 D HA 0.070 4.726 4.640 -0.366 -0.235 0.231 105 D C 1.169 177.325 176.300 -0.240 0.000 1.105 105 D CA -0.781 52.975 54.000 -0.406 0.000 1.024 105 D CB -1.645 38.789 40.800 -0.610 0.000 1.123 105 D HN 0.185 8.185 8.370 -0.446 0.103 0.470 106 K N 1.407 121.700 120.400 -0.179 0.000 2.211 106 K HA -0.280 3.954 4.320 -0.143 0.000 0.204 106 K C 1.376 177.904 176.600 -0.119 0.000 1.047 106 K CA 2.221 58.422 56.287 -0.143 0.000 0.935 106 K CB -0.575 31.846 32.500 -0.132 0.000 0.728 106 K HN 0.187 8.267 8.250 -0.165 0.071 0.452 107 N N -2.054 116.574 118.700 -0.119 0.000 2.381 107 N HA -0.149 4.546 4.740 -0.076 0.000 0.182 107 N C -0.781 174.665 175.510 -0.106 0.000 1.025 107 N CA -0.194 52.799 53.050 -0.096 0.000 0.888 107 N CB 0.330 38.769 38.487 -0.080 0.000 0.965 107 N HN -0.216 8.051 8.380 -0.133 0.033 0.438 108 A N -1.813 120.922 122.820 -0.142 0.000 2.381 108 A HA -0.324 3.943 4.320 -0.158 -0.042 0.283 108 A C -1.234 176.263 177.584 -0.144 0.000 1.419 108 A CA 0.773 52.728 52.037 -0.138 0.000 0.727 108 A CB -2.576 16.365 19.000 -0.099 0.000 1.152 108 A HN -0.144 7.840 8.150 -0.170 0.063 0.366 109 D N -1.552 118.725 120.400 -0.206 0.000 2.119 109 D HA 0.031 4.551 4.640 -0.200 0.000 0.311 109 D C 0.570 176.601 176.300 -0.447 0.000 1.155 109 D CA -0.035 53.804 54.000 -0.269 0.000 1.036 109 D CB 1.524 42.181 40.800 -0.239 0.000 1.855 109 D HN -0.384 8.159 8.370 -0.238 -0.316 0.523 110 G N -1.060 107.468 108.800 -0.454 0.000 2.370 110 G HA2 -0.189 3.775 3.960 0.026 0.000 0.174 110 G HA3 -0.189 3.468 3.960 -0.505 0.000 0.174 110 G C -1.975 172.882 174.900 -0.071 0.000 1.002 110 G CA -0.048 44.858 45.100 -0.324 0.000 0.730 110 G HN 0.160 8.628 8.290 -0.370 -0.400 0.497 111 Y N -2.099 118.293 120.300 0.153 0.000 2.605 111 Y HA 0.891 5.863 4.550 0.460 -0.146 0.343 111 Y C -0.976 174.932 175.900 0.014 0.000 1.036 111 Y CA -2.512 55.708 58.100 0.200 0.000 1.065 111 Y CB 3.367 41.904 38.460 0.129 0.000 1.288 111 Y HN -0.244 8.164 8.280 -0.363 -0.346 0.481 112 I N -1.019 119.673 120.570 0.203 0.000 2.530 112 I HA 0.143 4.626 4.170 -0.034 -0.334 0.297 112 I C -2.044 174.111 176.117 0.063 0.000 1.011 112 I CA -1.039 60.275 61.300 0.023 0.000 1.107 112 I CB 2.759 40.687 38.000 -0.120 0.000 1.285 112 I HN 0.798 9.087 8.210 0.318 0.112 0.436 113 D N 4.646 125.070 120.400 0.040 0.000 2.758 113 D HA 0.274 4.949 4.640 0.058 0.000 0.279 113 D C 0.595 176.920 176.300 0.042 0.000 1.111 113 D CA -1.731 52.299 54.000 0.050 0.000 1.109 113 D CB 3.678 44.510 40.800 0.053 0.000 1.428 113 D HN -0.523 7.985 8.370 0.020 -0.127 0.586 114 L N 0.102 121.352 121.223 0.044 0.000 2.189 114 L HA -0.324 4.048 4.340 0.054 0.000 0.214 114 L C 1.847 178.739 176.870 0.038 0.000 1.097 114 L CA 3.859 58.726 54.840 0.045 0.000 0.764 114 L CB -0.303 41.780 42.059 0.039 0.000 0.900 114 L HN 0.178 8.434 8.230 0.044 0.000 0.436 115 E N -0.860 119.357 120.200 0.029 0.000 2.047 115 E HA -0.219 4.140 4.350 0.015 0.000 0.191 115 E C 2.214 178.825 176.600 0.019 0.000 0.987 115 E CA 2.841 59.251 56.400 0.017 0.000 0.799 115 E CB -0.626 29.079 29.700 0.007 0.000 0.752 115 E HN 0.292 8.637 8.360 0.029 0.033 0.449 116 E N -0.184 120.033 120.200 0.027 0.000 2.112 116 E HA -0.220 4.143 4.350 0.023 0.000 0.190 116 E C 2.492 179.183 176.600 0.151 0.000 0.979 116 E CA 2.238 58.673 56.400 0.059 0.000 0.814 116 E CB -0.031 29.695 29.700 0.044 0.000 0.762 116 E HN -0.529 7.845 8.360 0.023 0.000 0.460 117 L N -0.044 121.241 121.223 0.102 0.000 2.189 117 L HA -0.333 4.072 4.340 0.108 0.000 0.214 117 L C 1.483 178.435 176.870 0.137 0.000 1.097 117 L CA 3.505 58.413 54.840 0.114 0.000 0.764 117 L CB 0.037 42.143 42.059 0.078 0.000 0.900 117 L HN 0.766 8.920 8.230 0.061 0.113 0.436 118 K N -0.679 119.773 120.400 0.085 0.000 2.209 118 K HA -0.310 4.047 4.320 0.061 0.000 0.204 118 K C 1.815 178.431 176.600 0.026 0.000 1.048 118 K CA 2.780 59.098 56.287 0.052 0.000 0.940 118 K CB -0.452 32.062 32.500 0.022 0.000 0.729 118 K HN -0.757 7.496 8.250 0.069 0.039 0.451 119 I N -1.467 119.103 120.570 0.001 0.000 2.315 119 I HA -0.512 3.558 4.170 -0.168 0.000 0.251 119 I C 1.607 177.643 176.117 -0.134 0.000 1.125 119 I CA 3.507 64.705 61.300 -0.170 0.000 1.392 119 I CB -0.017 37.681 38.000 -0.503 0.000 1.065 119 I HN 0.406 8.480 8.210 0.052 0.168 0.424 120 M N -2.117 117.523 119.600 0.066 0.000 2.334 120 M HA -0.148 4.373 4.480 0.068 0.000 0.266 120 M C 1.209 177.561 176.300 0.087 0.000 1.082 120 M CA 3.307 58.684 55.300 0.129 0.000 1.141 120 M CB 0.202 32.968 32.600 0.277 0.000 1.380 120 M HN -0.753 7.618 8.290 0.175 0.023 0.440 121 L N -0.660 120.610 121.223 0.078 0.000 2.240 121 L HA -0.157 4.225 4.340 0.071 0.000 0.211 121 L C 2.103 178.990 176.870 0.028 0.000 1.106 121 L CA 2.508 57.384 54.840 0.060 0.000 0.793 121 L CB -0.666 41.430 42.059 0.063 0.000 0.927 121 L HN -0.881 7.303 8.230 0.086 0.098 0.446 122 Q N -0.925 118.877 119.800 0.004 0.000 2.234 122 Q HA -0.348 3.988 4.340 -0.007 0.000 0.206 122 Q C 1.885 177.876 176.000 -0.015 0.000 0.980 122 Q CA 3.091 58.885 55.803 -0.015 0.000 0.869 122 Q CB -0.104 28.609 28.738 -0.043 0.000 0.912 122 Q HN 0.491 8.637 8.270 0.001 0.125 0.436 123 A N -3.187 119.627 122.820 -0.010 0.000 1.968 123 A HA -0.113 4.197 4.320 -0.017 0.000 0.217 123 A C 1.093 178.682 177.584 0.009 0.000 1.169 123 A CA 2.176 54.210 52.037 -0.006 0.000 0.638 123 A CB -0.310 18.691 19.000 0.001 0.000 0.812 123 A HN -0.399 7.711 8.150 -0.006 0.035 0.446 124 T N -1.985 112.581 114.554 0.019 0.000 3.021 124 T HA -0.050 4.312 4.350 0.020 0.000 0.245 124 T C 1.432 176.142 174.700 0.017 0.000 1.028 124 T CA 0.641 62.754 62.100 0.023 0.000 1.139 124 T CB 1.671 70.560 68.868 0.035 0.000 0.884 124 T HN -0.471 7.643 8.240 0.024 0.140 0.457 125 G N 3.086 111.896 108.800 0.016 0.000 2.249 125 G HA2 -0.438 3.529 3.960 0.012 0.000 0.273 125 G HA3 -0.438 3.526 3.960 0.007 0.000 0.273 125 G C -0.698 174.211 174.900 0.015 0.000 1.036 125 G CA 1.055 46.163 45.100 0.012 0.000 0.824 125 G HN 0.321 8.508 8.290 0.019 0.115 0.504 126 E N -1.622 118.590 120.200 0.020 0.000 2.869 126 E HA 0.041 4.400 4.350 0.016 0.000 0.258 126 E C 1.021 177.633 176.600 0.020 0.000 1.354 126 E CA -0.666 55.745 56.400 0.020 0.000 1.065 126 E CB 1.452 31.166 29.700 0.024 0.000 1.215 126 E HN -0.539 7.812 8.360 0.025 0.024 0.659 127 T N 0.089 114.655 114.554 0.019 0.000 2.915 127 T HA -0.245 4.114 4.350 0.016 0.000 0.269 127 T C 1.589 176.303 174.700 0.022 0.000 1.071 127 T CA 2.464 64.574 62.100 0.018 0.000 1.132 127 T CB -0.395 68.483 68.868 0.016 0.000 0.878 127 T HN 0.497 8.748 8.240 0.018 0.000 0.479 128 I N -7.828 112.758 120.570 0.027 0.000 2.399 128 I HA -0.216 3.972 4.170 0.031 0.000 0.254 128 I C -0.288 175.851 176.117 0.036 0.000 1.146 128 I CA 1.244 62.564 61.300 0.034 0.000 1.412 128 I CB -0.893 37.133 38.000 0.042 0.000 1.076 128 I HN -0.247 7.948 8.210 0.027 0.031 0.432 129 T N -0.333 114.241 114.554 0.032 0.000 2.932 129 T HA -0.236 4.136 4.350 0.038 0.000 0.312 129 T C -0.048 174.668 174.700 0.027 0.000 1.071 129 T CA 0.788 62.906 62.100 0.031 0.000 1.128 129 T CB 0.233 69.116 68.868 0.024 0.000 0.984 129 T HN -0.649 7.569 8.240 0.029 0.040 0.549 130 E N 2.273 122.489 120.200 0.027 0.000 2.389 130 E HA -0.315 4.049 4.350 0.024 0.000 0.243 130 E C -1.642 174.972 176.600 0.024 0.000 1.154 130 E CA 1.705 58.118 56.400 0.023 0.000 0.723 130 E CB -0.863 28.848 29.700 0.017 0.000 1.261 130 E HN 0.516 8.894 8.360 0.030 0.000 0.390 131 D N -2.774 117.644 120.400 0.030 0.000 1.895 131 D HA -0.006 4.650 4.640 0.026 0.000 0.313 131 D C 0.287 176.609 176.300 0.036 0.000 1.403 131 D CA 1.290 55.307 54.000 0.029 0.000 0.997 131 D CB 0.314 41.129 40.800 0.024 0.000 2.880 131 D HN -0.340 8.041 8.370 0.035 0.010 0.244 132 D N 1.667 122.092 120.400 0.041 0.000 2.264 132 D HA -0.081 4.586 4.640 0.044 0.000 0.208 132 D C 2.280 178.620 176.300 0.067 0.000 0.966 132 D CA 2.505 56.536 54.000 0.051 0.000 0.864 132 D CB 0.355 41.188 40.800 0.055 0.000 0.933 132 D HN 0.405 8.689 8.370 0.039 0.110 0.499 133 I N -1.618 118.992 120.570 0.066 0.000 2.286 133 I HA -0.488 3.742 4.170 0.100 0.000 0.248 133 I C 1.558 177.718 176.117 0.072 0.000 1.115 133 I CA 4.026 65.373 61.300 0.077 0.000 1.392 133 I CB -0.452 37.586 38.000 0.063 0.000 1.065 133 I HN -0.325 7.880 8.210 0.055 0.039 0.418 134 E N -1.265 118.967 120.200 0.054 0.000 2.152 134 E HA -0.273 4.107 4.350 0.049 0.000 0.192 134 E C 1.728 178.357 176.600 0.048 0.000 0.983 134 E CA 2.921 59.350 56.400 0.047 0.000 0.818 134 E CB -0.173 29.548 29.700 0.035 0.000 0.758 134 E HN -0.585 7.791 8.360 0.048 0.012 0.467 135 E N -1.816 118.413 120.200 0.048 0.000 2.140 135 E HA -0.075 4.296 4.350 0.035 0.000 0.191 135 E C 2.214 178.845 176.600 0.053 0.000 0.973 135 E CA 1.410 57.835 56.400 0.042 0.000 0.829 135 E CB 0.487 30.206 29.700 0.032 0.000 0.781 135 E HN -0.795 7.478 8.360 0.049 0.116 0.466 136 L N 0.335 121.605 121.223 0.079 0.000 2.027 136 L HA -0.191 4.190 4.340 0.069 0.000 0.206 136 L C 1.602 178.567 176.870 0.159 0.000 1.074 136 L CA 2.352 57.262 54.840 0.117 0.000 0.745 136 L CB -0.091 42.077 42.059 0.181 0.000 0.898 136 L HN 0.390 8.551 8.230 0.080 0.117 0.433 137 M N -1.074 118.619 119.600 0.155 0.000 2.192 137 M HA -0.574 4.031 4.480 0.207 0.000 0.259 137 M C 1.259 177.635 176.300 0.127 0.000 1.071 137 M CA 3.551 58.943 55.300 0.153 0.000 1.082 137 M CB -0.748 31.912 32.600 0.101 0.000 1.373 137 M HN -0.382 7.986 8.290 0.130 0.000 0.408 138 K N -1.788 118.663 120.400 0.085 0.000 2.160 138 K HA -0.409 3.941 4.320 0.051 0.000 0.206 138 K C 1.759 178.390 176.600 0.051 0.000 1.047 138 K CA 3.095 59.415 56.287 0.054 0.000 0.930 138 K CB -0.553 31.965 32.500 0.031 0.000 0.720 138 K HN -0.599 7.560 8.250 0.078 0.138 0.450 139 D N -2.519 117.913 120.400 0.054 0.000 2.084 139 D HA -0.202 4.423 4.640 -0.024 0.000 0.196 139 D C 2.087 178.444 176.300 0.096 0.000 0.985 139 D CA 2.899 56.903 54.000 0.006 0.000 0.826 139 D CB 0.106 40.811 40.800 -0.159 0.000 0.978 139 D HN -0.032 8.227 8.370 0.072 0.154 0.456 140 G N -1.339 107.614 108.800 0.254 0.000 2.552 140 G HA2 -0.330 3.835 3.960 0.341 0.000 0.216 140 G HA3 -0.330 3.824 3.960 0.323 0.000 0.216 140 G C 0.504 175.496 174.900 0.153 0.000 1.240 140 G CA 1.231 46.503 45.100 0.287 0.000 0.796 140 G HN -0.692 7.795 8.290 0.329 0.000 0.568 141 D N 2.474 122.945 120.400 0.117 0.000 2.600 141 D HA -0.039 4.767 4.640 0.060 -0.130 0.226 141 D C -0.345 175.980 176.300 0.042 0.000 1.119 141 D CA -0.694 53.346 54.000 0.066 0.000 1.051 141 D CB -1.356 39.475 40.800 0.052 0.000 1.106 141 D HN -0.450 7.999 8.370 0.131 0.000 0.491 142 K N 3.161 123.582 120.400 0.035 0.000 2.684 142 K HA 0.138 4.467 4.320 0.015 0.000 0.215 142 K C -0.473 176.129 176.600 0.003 0.000 1.073 142 K CA -0.605 55.692 56.287 0.016 0.000 1.197 142 K CB -0.300 32.207 32.500 0.010 0.000 0.955 142 K HN -0.049 8.397 8.250 0.045 -0.169 0.473 143 N N -1.290 117.410 118.700 -0.001 0.000 2.227 143 N HA 0.032 4.765 4.740 -0.012 0.000 0.196 143 N C -0.642 174.860 175.510 -0.013 0.000 1.142 143 N CA 0.079 53.122 53.050 -0.012 0.000 0.887 143 N CB 0.908 39.383 38.487 -0.021 0.000 1.022 143 N HN -0.663 7.797 8.380 0.004 -0.077 0.500 144 N N -1.475 117.220 118.700 -0.008 0.000 2.783 144 N HA -0.281 4.457 4.740 -0.004 0.000 0.247 144 N C -1.146 174.355 175.510 -0.016 0.000 1.089 144 N CA 1.440 54.485 53.050 -0.008 0.000 0.690 144 N CB -1.007 37.475 38.487 -0.008 0.000 0.991 144 N HN 0.097 8.475 8.380 -0.003 0.000 0.552 145 D N -3.399 116.987 120.400 -0.024 0.000 2.482 145 D HA 0.074 4.696 4.640 -0.031 0.000 0.251 145 D C 0.503 176.783 176.300 -0.035 0.000 1.073 145 D CA 0.390 54.368 54.000 -0.037 0.000 0.892 145 D CB 1.354 42.116 40.800 -0.064 0.000 1.202 145 D HN -0.447 8.079 8.370 -0.021 -0.169 0.496 146 G N -0.142 108.643 108.800 -0.026 0.000 2.147 146 G HA2 -0.247 3.720 3.960 0.001 0.000 0.128 146 G HA3 -0.247 3.705 3.960 -0.013 0.000 0.128 146 G C -1.999 172.894 174.900 -0.012 0.000 1.026 146 G CA -0.061 45.032 45.100 -0.012 0.000 0.693 146 G HN -0.395 8.224 8.290 -0.021 -0.342 0.499 147 R N -4.843 115.641 120.500 -0.026 0.000 2.825 147 R HA 0.064 4.428 4.340 0.039 0.000 0.274 147 R C -2.598 173.698 176.300 -0.006 0.000 1.026 147 R CA -1.131 54.963 56.100 -0.011 0.000 0.867 147 R CB 1.824 32.085 30.300 -0.064 0.000 1.268 147 R HN -1.098 7.530 8.270 -0.031 -0.378 0.491 148 I N 2.199 122.822 120.570 0.089 0.000 2.433 148 I HA 0.523 4.877 4.170 0.075 -0.139 0.292 148 I C -2.159 174.129 176.117 0.285 0.000 1.001 148 I CA -2.989 58.394 61.300 0.138 0.000 1.119 148 I CB 3.323 41.422 38.000 0.164 0.000 1.289 148 I HN -0.064 8.225 8.210 0.132 0.000 0.438 149 D N 8.019 128.557 120.400 0.229 0.000 2.467 149 D HA 0.367 5.599 4.640 0.721 -0.160 0.245 149 D C -0.792 175.514 176.300 0.010 0.000 1.038 149 D CA -2.291 51.926 54.000 0.361 0.000 1.038 149 D CB 2.536 43.542 40.800 0.344 0.000 1.278 149 D HN -0.171 8.459 8.370 0.113 -0.191 0.564 150 Y N 0.421 120.414 120.300 -0.511 0.000 2.735 150 Y HA -0.426 3.389 4.550 -1.225 0.000 0.367 150 Y C -1.211 174.529 175.900 -0.267 0.000 1.333 150 Y CA 1.250 58.887 58.100 -0.772 0.000 1.861 150 Y CB -0.963 37.121 38.460 -0.626 0.000 1.457 150 Y HN -0.005 8.257 8.280 -0.030 0.000 0.457 151 D N 4.345 124.606 120.400 -0.232 0.000 1.756 151 D HA -0.101 4.305 4.640 -0.390 0.000 0.284 151 D C 0.897 177.133 176.300 -0.107 0.000 1.430 151 D CA 1.283 55.141 54.000 -0.236 0.000 0.737 151 D CB 0.579 41.286 40.800 -0.156 0.000 3.145 151 D HN 0.037 8.349 8.370 -0.089 0.005 0.203 152 E N 1.748 121.944 120.200 -0.006 0.000 2.274 152 E HA -0.084 4.499 4.350 0.006 -0.230 0.194 152 E C 2.163 178.853 176.600 0.151 0.000 0.996 152 E CA 2.142 58.573 56.400 0.052 0.000 0.840 152 E CB 0.178 29.925 29.700 0.078 0.000 0.772 152 E HN -0.426 7.937 8.360 0.005 0.000 0.491 153 F N 1.125 121.097 119.950 0.037 0.000 2.269 153 F HA -0.265 4.361 4.527 0.165 0.000 0.301 153 F C -0.121 175.751 175.800 0.120 0.000 1.082 153 F CA 1.719 59.774 58.000 0.091 0.000 1.360 153 F CB 0.017 39.055 39.000 0.063 0.000 1.041 153 F HN -0.779 7.619 8.300 0.226 0.038 0.512 154 L N -4.025 117.001 121.223 -0.328 0.000 2.201 154 L HA -0.358 3.566 4.340 -0.692 0.000 0.212 154 L C 1.898 178.654 176.870 -0.191 0.000 1.105 154 L CA 1.953 56.549 54.840 -0.406 0.000 0.775 154 L CB -0.911 40.977 42.059 -0.284 0.000 0.913 154 L HN -0.651 7.344 8.230 -0.152 0.144 0.440 155 E N -1.220 118.938 120.200 -0.070 0.000 2.204 155 E HA -0.261 4.052 4.350 -0.061 0.000 0.194 155 E C 1.823 178.420 176.600 -0.006 0.000 0.989 155 E CA 2.780 59.158 56.400 -0.036 0.000 0.824 155 E CB -0.590 29.096 29.700 -0.024 0.000 0.756 155 E HN -0.441 7.740 8.360 -0.038 0.156 0.477 156 F N 0.143 120.051 119.950 -0.071 0.000 2.026 156 F HA -0.392 4.145 4.527 0.016 0.000 0.296 156 F C 2.035 177.820 175.800 -0.024 0.000 1.133 156 F CA 3.922 61.918 58.000 -0.007 0.000 1.188 156 F CB 0.107 39.158 39.000 0.085 0.000 0.968 156 F HN -0.706 7.581 8.300 0.228 0.151 0.476 157 M N -2.172 117.518 119.600 0.151 0.000 2.279 157 M HA -0.319 4.247 4.480 0.143 0.000 0.264 157 M C 1.915 178.225 176.300 0.018 0.000 1.062 157 M CA 3.005 58.351 55.300 0.077 0.000 1.099 157 M CB -0.569 32.032 32.600 0.002 0.000 1.394 157 M HN -0.373 7.959 8.290 0.069 0.000 0.426 158 K N -0.027 120.361 120.400 -0.020 0.000 2.127 158 K HA -0.342 3.958 4.320 -0.033 0.000 0.208 158 K C 2.704 179.289 176.600 -0.025 0.000 1.047 158 K CA 3.358 59.625 56.287 -0.033 0.000 0.927 158 K CB -0.458 32.012 32.500 -0.050 0.000 0.716 158 K HN -0.419 7.689 8.250 -0.031 0.124 0.450 159 G N -1.579 107.203 108.800 -0.030 0.000 2.448 159 G HA2 -0.232 3.704 3.960 -0.039 0.000 0.219 159 G HA3 -0.232 3.698 3.960 -0.049 0.000 0.219 159 G C 0.873 175.769 174.900 -0.007 0.000 1.127 159 G CA 1.613 46.694 45.100 -0.032 0.000 0.766 159 G HN -0.513 7.742 8.290 -0.035 0.015 0.552 160 V N 0.690 120.612 119.914 0.014 0.000 2.568 160 V HA -0.302 3.836 4.120 0.030 0.000 0.253 160 V C 0.815 176.916 176.094 0.013 0.000 1.072 160 V CA 2.072 64.387 62.300 0.025 0.000 1.084 160 V CB 0.115 31.963 31.823 0.042 0.000 0.676 160 V HN 0.049 8.084 8.190 0.021 0.167 0.469 161 E N 0.000 120.202 120.200 0.003 0.000 2.725 161 E HA 0.000 4.352 4.350 0.003 0.000 0.291 161 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 161 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 161 E HN 0.000 8.219 8.360 -0.001 0.140 0.440