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 1cmf_1_A DATA FIRST_RESID 76 DATA SEQUENCE MKDTDSEEEI REAFRVFDKD GNGYISAAEL RHVMTNLGEK LTDEEVDEMI DATA SEQUENCE READIDGDGQ VNYEEFVQMM TAK 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 76 M HA 0.000 4.482 4.480 0.003 0.000 0.000 76 M C 0.000 176.304 176.300 0.007 0.000 0.000 76 M CA 0.000 55.303 55.300 0.004 0.000 0.000 76 M CB 0.000 32.602 32.600 0.003 0.000 0.000 77 K N 1.223 121.629 120.400 0.010 0.000 2.664 77 K HA 0.137 4.464 4.320 0.012 0.000 0.298 77 K C -1.879 174.731 176.600 0.017 0.000 1.152 77 K CA -0.207 56.087 56.287 0.013 0.000 1.038 77 K CB 2.829 35.336 32.500 0.012 0.000 1.342 77 K HN -0.049 8.208 8.250 0.010 0.000 0.496 78 D N 2.939 123.350 120.400 0.018 0.000 4.508 78 D HA -0.316 4.337 4.640 0.023 0.000 0.178 78 D C -1.213 175.104 176.300 0.028 0.000 0.644 78 D CA 2.237 56.252 54.000 0.024 0.000 1.244 78 D CB -0.352 40.465 40.800 0.027 0.000 0.727 78 D HN 0.364 8.743 8.370 0.016 0.000 0.495 79 T N 0.142 114.716 114.554 0.034 0.000 3.477 79 T HA 0.185 4.553 4.350 0.030 0.000 0.277 79 T C -0.839 173.883 174.700 0.037 0.000 1.090 79 T CA -0.390 61.733 62.100 0.039 0.000 1.635 79 T CB 0.536 69.439 68.868 0.058 0.000 0.817 79 T HN -0.239 8.021 8.240 0.034 0.000 0.609 80 D N 1.340 121.754 120.400 0.024 0.000 2.328 80 D HA -0.024 4.633 4.640 0.028 0.000 0.226 80 D C 1.006 177.313 176.300 0.011 0.000 1.066 80 D CA 0.323 54.336 54.000 0.020 0.000 0.861 80 D CB 0.239 41.048 40.800 0.014 0.000 0.912 80 D HN 0.252 8.634 8.370 0.019 0.000 0.521 81 S N -1.138 114.566 115.700 0.007 0.000 2.524 81 S HA -0.021 4.439 4.470 -0.016 0.000 0.216 81 S C 0.367 174.956 174.600 -0.019 0.000 0.987 81 S CA 0.994 59.187 58.200 -0.012 0.000 0.909 81 S CB -0.195 62.994 63.200 -0.020 0.000 0.781 81 S HN -0.148 8.087 8.310 0.013 0.083 0.521 82 E N 1.096 121.300 120.200 0.006 0.000 2.359 82 E HA -0.041 4.287 4.350 -0.037 0.000 0.187 82 E C 0.239 176.841 176.600 0.003 0.000 1.081 82 E CA -0.050 56.354 56.400 0.007 0.000 0.929 82 E CB -1.045 28.704 29.700 0.082 0.000 1.086 82 E HN -0.522 7.812 8.360 0.024 0.041 0.462 83 E N 0.980 121.179 120.200 -0.001 0.000 2.051 83 E HA -0.299 4.064 4.350 0.021 0.000 0.189 83 E C 1.497 178.090 176.600 -0.013 0.000 0.979 83 E CA 3.043 59.446 56.400 0.005 0.000 0.803 83 E CB -0.400 29.305 29.700 0.007 0.000 0.761 83 E HN -0.253 7.990 8.360 -0.006 0.113 0.451 84 E N -0.614 119.570 120.200 -0.028 0.000 2.208 84 E HA -0.175 4.167 4.350 -0.013 0.000 0.193 84 E C 2.038 178.611 176.600 -0.044 0.000 0.988 84 E CA 2.034 58.416 56.400 -0.030 0.000 0.828 84 E CB -0.098 29.579 29.700 -0.038 0.000 0.763 84 E HN 0.002 8.344 8.360 -0.031 0.000 0.478 85 I N -1.536 118.983 120.570 -0.085 0.000 2.141 85 I HA -0.356 3.740 4.170 -0.124 0.000 0.236 85 I C 1.244 177.303 176.117 -0.097 0.000 1.071 85 I CA 3.680 64.908 61.300 -0.120 0.000 1.345 85 I CB 0.115 37.991 38.000 -0.208 0.000 1.066 85 I HN -0.483 7.653 8.210 -0.082 0.025 0.406 86 R N -1.785 118.563 120.500 -0.254 0.000 2.133 86 R HA -0.460 2.934 4.340 -1.576 0.000 0.247 86 R C 1.577 177.765 176.300 -0.187 0.000 1.151 86 R CA 2.666 58.413 56.100 -0.588 0.000 0.971 86 R CB -0.722 29.459 30.300 -0.198 0.000 0.866 86 R HN -0.425 7.639 8.270 -0.165 0.106 0.447 87 E N 0.250 120.423 120.200 -0.045 0.000 2.031 87 E HA -0.241 4.125 4.350 0.026 0.000 0.193 87 E C 0.905 177.548 176.600 0.071 0.000 0.994 87 E CA 2.392 58.804 56.400 0.020 0.000 0.800 87 E CB -0.125 29.587 29.700 0.019 0.000 0.752 87 E HN -0.634 7.689 8.360 -0.046 0.010 0.447 88 A N -0.830 122.057 122.820 0.111 0.000 3.056 88 A HA -0.006 4.432 4.320 0.197 0.000 0.274 88 A C -1.280 176.573 177.584 0.449 0.000 1.661 88 A CA 0.089 52.260 52.037 0.223 0.000 1.363 88 A CB -1.585 17.526 19.000 0.185 0.000 1.139 88 A HN -0.350 7.783 8.150 0.069 0.058 0.598 89 F N 0.146 120.149 119.950 0.089 0.000 2.782 89 F HA -0.097 4.497 4.527 0.111 0.000 0.452 89 F C -1.116 174.757 175.800 0.121 0.000 0.911 89 F CA 1.241 59.269 58.000 0.047 0.000 0.631 89 F CB 1.274 40.189 39.000 -0.142 0.000 1.570 89 F HN -0.037 8.358 8.300 0.246 0.053 0.481 90 R N 1.689 122.276 120.500 0.145 0.000 2.235 90 R HA 0.063 4.623 4.340 0.304 -0.037 0.213 90 R C 1.546 177.838 176.300 -0.014 0.000 1.059 90 R CA 2.736 58.926 56.100 0.150 0.000 0.997 90 R CB -0.653 29.725 30.300 0.130 0.000 0.884 90 R HN 0.107 8.341 8.270 0.119 0.107 0.462 91 V N -0.575 119.279 119.914 -0.101 0.000 2.660 91 V HA -0.394 3.544 4.120 -0.303 0.000 0.257 91 V C 0.798 176.484 176.094 -0.679 0.000 1.088 91 V CA 3.550 65.603 62.300 -0.412 0.000 1.106 91 V CB -0.441 31.037 31.823 -0.575 0.000 0.686 91 V HN -0.189 7.955 8.190 0.002 0.047 0.481 92 F N -2.801 117.041 119.950 -0.181 0.000 2.532 92 F HA 0.088 4.499 4.527 -0.194 0.000 0.278 92 F C 1.009 176.665 175.800 -0.239 0.000 0.975 92 F CA 2.484 60.343 58.000 -0.236 0.000 1.292 92 F CB 1.299 40.100 39.000 -0.333 0.000 1.112 92 F HN -0.813 7.428 8.300 -0.029 0.041 0.703 93 D N -2.067 118.295 120.400 -0.063 0.000 2.587 93 D HA 0.186 4.713 4.640 -0.188 0.000 0.233 93 D C 0.432 176.710 176.300 -0.037 0.000 1.213 93 D CA -0.860 53.053 54.000 -0.146 0.000 0.827 93 D CB -0.533 40.097 40.800 -0.283 0.000 1.006 93 D HN -0.651 7.688 8.370 -0.053 0.000 0.490 94 K N -0.491 119.903 120.400 -0.009 0.000 1.988 94 K HA -0.347 4.006 4.320 0.123 0.040 0.221 94 K C 1.189 177.791 176.600 0.003 0.000 1.053 94 K CA 2.792 59.099 56.287 0.033 0.000 0.959 94 K CB -0.545 31.943 32.500 -0.020 0.000 0.728 94 K HN -0.314 7.814 8.250 -0.050 0.092 0.447 95 D N -2.318 118.059 120.400 -0.038 0.000 2.402 95 D HA 0.105 4.726 4.640 -0.032 0.000 0.216 95 D C 0.726 176.981 176.300 -0.075 0.000 1.128 95 D CA -0.663 53.311 54.000 -0.044 0.000 0.833 95 D CB -0.346 40.433 40.800 -0.035 0.000 0.971 95 D HN -0.020 8.319 8.370 -0.051 0.000 0.503 96 G N 0.088 108.820 108.800 -0.113 0.000 2.670 96 G HA2 -0.145 3.742 3.960 -0.122 0.000 0.215 96 G HA3 -0.145 3.689 3.960 -0.211 0.000 0.215 96 G C -0.158 174.634 174.900 -0.181 0.000 1.359 96 G CA 0.966 45.970 45.100 -0.160 0.000 0.897 96 G HN 0.240 8.257 8.290 -0.110 0.207 0.552 97 N N -0.813 117.719 118.700 -0.281 0.000 1.958 97 N HA 0.010 4.672 4.740 -0.130 0.000 0.223 97 N C -0.184 175.155 175.510 -0.286 0.000 1.395 97 N CA 0.136 53.059 53.050 -0.211 0.000 0.737 97 N CB 1.923 40.348 38.487 -0.102 0.000 1.155 97 N HN -0.200 8.274 8.380 -0.358 -0.308 0.529 98 G N 0.484 109.000 108.800 -0.473 0.000 2.640 98 G HA2 -0.401 2.679 3.960 -1.467 0.000 0.226 98 G HA3 -0.401 3.069 3.960 -0.816 0.000 0.226 98 G C -0.345 174.344 174.900 -0.351 0.000 1.222 98 G CA 1.045 45.659 45.100 -0.811 0.000 0.729 98 G HN -0.285 7.738 8.290 -0.420 0.015 0.516 99 Y N 3.124 123.315 120.300 -0.181 0.000 2.436 99 Y HA -0.006 4.749 4.550 0.019 -0.194 0.336 99 Y C -1.045 174.773 175.900 -0.136 0.000 1.049 99 Y CA -1.245 56.811 58.100 -0.073 0.000 1.294 99 Y CB 0.071 38.506 38.460 -0.041 0.000 1.179 99 Y HN -0.598 7.462 8.280 -0.084 0.169 0.520 100 I N -0.008 120.461 120.570 -0.168 0.000 3.264 100 I HA 0.333 4.240 4.170 -0.438 0.000 0.309 100 I C -0.377 175.695 176.117 -0.074 0.000 1.099 100 I CA -2.669 58.438 61.300 -0.321 0.000 0.989 100 I CB 3.432 41.061 38.000 -0.620 0.000 1.250 100 I HN -0.010 8.085 8.210 -0.007 0.110 0.478 101 S N 0.011 115.636 115.700 -0.126 0.000 2.645 101 S HA 0.073 4.565 4.470 0.037 0.000 0.266 101 S C 1.141 175.702 174.600 -0.064 0.000 1.258 101 S CA -0.127 58.046 58.200 -0.045 0.000 0.990 101 S CB 1.435 64.596 63.200 -0.064 0.000 0.967 101 S HN -0.406 7.961 8.310 -0.217 -0.187 0.556 102 A N 1.939 124.748 122.820 -0.018 0.000 1.883 102 A HA -0.322 4.016 4.320 0.030 0.000 0.217 102 A C 1.721 179.276 177.584 -0.048 0.000 1.186 102 A CA 3.544 55.580 52.037 -0.003 0.000 0.624 102 A CB -0.608 18.400 19.000 0.014 0.000 0.822 102 A HN 0.799 8.948 8.150 -0.002 0.000 0.444 103 A N -3.603 119.173 122.820 -0.075 0.000 2.042 103 A HA -0.238 4.051 4.320 -0.051 0.000 0.222 103 A C 2.428 179.876 177.584 -0.227 0.000 1.167 103 A CA 2.756 54.732 52.037 -0.102 0.000 0.649 103 A CB -0.781 18.163 19.000 -0.093 0.000 0.809 103 A HN 0.457 8.572 8.150 -0.059 0.000 0.457 104 E N -1.407 118.572 120.200 -0.368 0.000 2.046 104 E HA -0.297 3.263 4.350 -1.318 0.000 0.190 104 E C 2.269 178.656 176.600 -0.355 0.000 0.982 104 E CA 3.047 58.980 56.400 -0.779 0.000 0.800 104 E CB -0.369 28.823 29.700 -0.846 0.000 0.756 104 E HN -0.463 7.571 8.360 -0.276 0.161 0.449 105 L N -0.690 120.498 121.223 -0.059 0.000 1.994 105 L HA -0.346 4.175 4.340 0.302 0.000 0.208 105 L C 1.712 178.661 176.870 0.130 0.000 1.071 105 L CA 3.921 58.853 54.840 0.154 0.000 0.745 105 L CB -0.142 42.013 42.059 0.161 0.000 0.892 105 L HN -0.579 7.530 8.230 -0.081 0.072 0.431 106 R N -2.882 117.661 120.500 0.071 0.000 2.140 106 R HA -0.407 3.977 4.340 0.074 0.000 0.250 106 R C 1.921 178.280 176.300 0.098 0.000 1.150 106 R CA 2.638 58.781 56.100 0.071 0.000 0.966 106 R CB -1.548 28.775 30.300 0.039 0.000 0.869 106 R HN -0.252 8.039 8.270 0.035 0.000 0.445 107 H N -2.255 116.817 119.070 0.004 0.000 2.436 107 H HA -0.119 4.481 4.556 0.074 0.000 0.294 107 H C 1.013 176.434 175.328 0.155 0.000 1.048 107 H CA 2.454 58.542 56.048 0.066 0.000 1.353 107 H CB 0.938 30.733 29.762 0.054 0.000 1.414 107 H HN -0.780 7.554 8.280 0.109 0.011 0.536 108 V N -0.617 119.544 119.914 0.411 0.000 2.283 108 V HA -0.233 4.205 4.120 0.530 0.000 0.239 108 V C 1.359 177.656 176.094 0.339 0.000 1.035 108 V CA 2.659 65.240 62.300 0.468 0.000 1.018 108 V CB -0.144 32.037 31.823 0.596 0.000 0.658 108 V HN -0.155 8.111 8.190 0.295 0.101 0.459 109 M N -1.821 117.989 119.600 0.350 0.000 2.331 109 M HA -0.271 4.322 4.480 0.188 0.000 0.260 109 M C 1.350 177.717 176.300 0.111 0.000 1.072 109 M CA 3.381 58.815 55.300 0.224 0.000 1.065 109 M CB -0.045 32.681 32.600 0.209 0.000 1.392 109 M HN -0.427 8.002 8.290 0.374 0.086 0.427 110 T N -0.242 114.373 114.554 0.101 0.000 3.418 110 T HA -0.029 4.428 4.350 0.023 -0.093 0.239 110 T C -1.008 173.699 174.700 0.012 0.000 0.905 110 T CA 0.764 62.883 62.100 0.030 0.000 0.929 110 T CB -1.665 67.199 68.868 -0.007 0.000 1.121 110 T HN -0.080 8.191 8.240 0.138 0.052 0.608 111 N N -1.200 117.527 118.700 0.046 0.000 2.454 111 N HA -0.149 4.600 4.740 0.015 0.000 0.321 111 N C -0.620 174.922 175.510 0.053 0.000 0.690 111 N CA 0.833 53.907 53.050 0.040 0.000 0.556 111 N CB 0.302 38.817 38.487 0.046 0.000 2.430 111 N HN -0.520 7.800 8.380 0.066 0.099 1.189 112 L N -2.220 119.052 121.223 0.081 0.000 2.294 112 L HA -0.017 4.355 4.340 0.055 0.000 0.203 112 L C 1.847 178.718 176.870 0.002 0.000 1.150 112 L CA 0.378 55.248 54.840 0.049 0.000 0.847 112 L CB -1.141 40.949 42.059 0.051 0.000 1.231 112 L HN -0.513 7.792 8.230 0.125 0.000 0.568 113 G N -2.763 106.021 108.800 -0.027 0.000 2.562 113 G HA2 -0.455 3.489 3.960 -0.026 0.000 0.223 113 G HA3 -0.455 3.471 3.960 -0.056 0.000 0.223 113 G C -0.127 174.749 174.900 -0.042 0.000 1.102 113 G CA 1.887 46.963 45.100 -0.039 0.000 0.742 113 G HN 0.085 8.526 8.290 -0.033 -0.170 0.587 114 E N -0.083 120.087 120.200 -0.050 0.000 4.495 114 E HA -0.115 4.208 4.350 -0.045 0.000 0.377 114 E C -1.428 175.164 176.600 -0.015 0.000 1.395 114 E CA -0.085 56.289 56.400 -0.043 0.000 2.229 114 E CB 0.948 30.610 29.700 -0.062 0.000 1.608 114 E HN -0.493 7.791 8.360 -0.059 0.041 0.797 115 K N -4.461 115.935 120.400 -0.007 0.000 1.997 115 K HA -0.023 4.319 4.320 0.008 -0.018 0.550 115 K C -1.695 174.903 176.600 -0.003 0.000 1.698 115 K CA 0.346 56.633 56.287 -0.000 0.000 1.174 115 K CB -2.036 30.462 32.500 -0.005 0.000 1.762 115 K HN -0.291 7.953 8.250 -0.010 0.000 0.421 116 L N -2.718 118.506 121.223 0.003 0.000 2.910 116 L HA 0.457 4.796 4.340 -0.002 0.000 0.222 116 L C -1.234 175.637 176.870 0.002 0.000 1.846 116 L CA -0.533 54.308 54.840 0.002 0.000 2.581 116 L CB 1.528 43.590 42.059 0.005 0.000 2.436 116 L HN -0.051 8.186 8.230 0.010 0.000 0.659 117 T N -5.947 108.611 114.554 0.007 0.000 2.865 117 T HA 0.106 4.456 4.350 0.001 0.000 0.294 117 T C -0.794 173.914 174.700 0.013 0.000 1.119 117 T CA -1.544 60.560 62.100 0.006 0.000 1.007 117 T CB 3.118 71.988 68.868 0.004 0.000 1.225 117 T HN -0.719 7.528 8.240 0.011 0.000 0.515 118 D N -0.138 120.270 120.400 0.012 0.000 2.350 118 D HA -0.188 4.467 4.640 0.025 0.000 0.216 118 D C 1.142 177.453 176.300 0.018 0.000 0.968 118 D CA 2.753 56.764 54.000 0.018 0.000 0.894 118 D CB 0.115 40.924 40.800 0.016 0.000 0.909 118 D HN 0.414 8.788 8.370 0.007 0.000 0.520 119 E N -0.464 119.744 120.200 0.015 0.000 2.127 119 E HA -0.073 4.285 4.350 0.015 0.000 0.191 119 E C 2.164 178.774 176.600 0.016 0.000 0.964 119 E CA 2.338 58.746 56.400 0.014 0.000 0.832 119 E CB 0.640 30.346 29.700 0.010 0.000 0.790 119 E HN -0.681 7.618 8.360 0.012 0.068 0.465 120 E N -0.774 119.435 120.200 0.015 0.000 2.150 120 E HA -0.248 4.110 4.350 0.013 0.000 0.193 120 E C 2.126 178.740 176.600 0.024 0.000 0.985 120 E CA 2.859 59.269 56.400 0.015 0.000 0.814 120 E CB 0.070 29.776 29.700 0.011 0.000 0.752 120 E HN -0.440 7.928 8.360 0.013 0.000 0.466 121 V N -1.105 118.828 119.914 0.032 0.000 2.346 121 V HA -0.250 3.902 4.120 0.054 0.000 0.244 121 V C 0.758 176.883 176.094 0.050 0.000 1.037 121 V CA 2.401 64.731 62.300 0.050 0.000 1.029 121 V CB 0.390 32.251 31.823 0.065 0.000 0.663 121 V HN -0.272 7.917 8.190 0.028 0.018 0.454 122 D N -1.274 119.149 120.400 0.039 0.000 2.178 122 D HA -0.280 4.384 4.640 0.040 0.000 0.201 122 D C 2.153 178.471 176.300 0.031 0.000 0.980 122 D CA 3.323 57.343 54.000 0.034 0.000 0.842 122 D CB 0.128 40.942 40.800 0.024 0.000 0.948 122 D HN -0.666 7.724 8.370 0.033 0.000 0.472 123 E N -3.165 117.051 120.200 0.027 0.000 2.442 123 E HA -0.102 4.261 4.350 0.021 0.000 0.195 123 E C 0.522 177.137 176.600 0.025 0.000 1.030 123 E CA 1.265 57.678 56.400 0.022 0.000 0.869 123 E CB 0.423 30.133 29.700 0.016 0.000 0.857 123 E HN -0.444 7.913 8.360 0.026 0.018 0.505 124 M N -1.224 118.395 119.600 0.031 0.000 2.492 124 M HA -0.026 4.468 4.480 0.024 0.000 0.255 124 M C 1.584 177.912 176.300 0.046 0.000 1.139 124 M CA 0.795 56.114 55.300 0.032 0.000 1.096 124 M CB -0.249 32.368 32.600 0.029 0.000 1.360 124 M HN -0.767 7.353 8.290 0.035 0.191 0.480 125 I N 2.055 122.660 120.570 0.059 0.000 2.394 125 I HA -0.404 3.825 4.170 0.098 0.000 0.251 125 I C 1.578 177.731 176.117 0.061 0.000 1.136 125 I CA 3.257 64.604 61.300 0.077 0.000 1.425 125 I CB -0.247 37.803 38.000 0.083 0.000 1.079 125 I HN -0.024 8.218 8.210 0.054 0.000 0.425 126 R N -2.223 118.303 120.500 0.043 0.000 2.185 126 R HA -0.354 4.096 4.340 0.033 -0.091 0.247 126 R C 1.238 177.558 176.300 0.034 0.000 1.159 126 R CA 2.462 58.583 56.100 0.033 0.000 0.988 126 R CB -0.714 29.600 30.300 0.024 0.000 0.871 126 R HN -0.089 8.185 8.270 0.040 0.019 0.458 127 E N -2.245 117.977 120.200 0.037 0.000 2.076 127 E HA -0.172 4.193 4.350 0.026 0.000 0.190 127 E C -0.140 176.487 176.600 0.045 0.000 0.979 127 E CA 1.661 58.081 56.400 0.033 0.000 0.807 127 E CB -0.247 29.468 29.700 0.026 0.000 0.761 127 E HN -0.399 7.821 8.360 0.039 0.164 0.454 128 A N -2.446 120.414 122.820 0.066 0.000 2.109 128 A HA 0.011 4.551 4.320 0.077 -0.174 0.220 128 A C -0.892 176.745 177.584 0.088 0.000 1.613 128 A CA 0.715 52.806 52.037 0.090 0.000 0.620 128 A CB 0.671 19.755 19.000 0.140 0.000 1.212 128 A HN -0.415 7.689 8.150 0.070 0.088 0.508 129 D N -2.519 117.944 120.400 0.105 0.000 2.458 129 D HA -0.119 4.664 4.640 0.079 -0.095 0.243 129 D C -0.193 176.136 176.300 0.048 0.000 1.146 129 D CA 1.123 55.172 54.000 0.082 0.000 0.877 129 D CB 0.641 41.498 40.800 0.096 0.000 1.176 129 D HN -0.311 8.136 8.370 0.128 0.000 0.461 130 I N -0.850 119.737 120.570 0.027 0.000 5.221 130 I HA 0.108 4.288 4.170 0.016 0.000 0.332 130 I C -1.416 174.699 176.117 -0.002 0.000 1.170 130 I CA 1.082 62.391 61.300 0.014 0.000 1.501 130 I CB 1.358 39.368 38.000 0.017 0.000 1.706 130 I HN 0.375 8.598 8.210 0.021 0.000 0.564 131 D N -3.467 116.925 120.400 -0.012 0.000 3.984 131 D HA -0.135 4.480 4.640 -0.043 0.000 0.388 131 D C 1.620 177.898 176.300 -0.035 0.000 0.442 131 D CA 0.686 54.668 54.000 -0.029 0.000 0.810 131 D CB -1.492 39.296 40.800 -0.020 0.000 1.561 131 D HN -0.366 8.000 8.370 -0.006 0.000 0.174 132 G N 0.281 109.069 108.800 -0.021 0.000 2.681 132 G HA2 -0.390 3.560 3.960 -0.015 0.000 0.220 132 G HA3 -0.390 3.566 3.960 -0.006 0.000 0.220 132 G C -0.492 174.384 174.900 -0.041 0.000 1.210 132 G CA 2.029 47.118 45.100 -0.019 0.000 0.783 132 G HN 0.414 8.699 8.290 -0.009 0.000 0.609 133 D N -1.043 119.319 120.400 -0.064 0.000 2.583 133 D HA 0.012 4.587 4.640 -0.108 0.000 0.123 133 D C -0.331 175.827 176.300 -0.236 0.000 1.382 133 D CA -0.164 53.769 54.000 -0.113 0.000 1.522 133 D CB 1.497 42.254 40.800 -0.073 0.000 1.976 133 D HN -0.107 8.232 8.370 -0.052 0.000 0.191 134 G N -0.185 108.443 108.800 -0.286 0.000 2.504 134 G HA2 0.121 3.364 3.960 -1.196 0.000 0.288 134 G HA3 0.121 3.633 3.960 -0.747 0.000 0.288 134 G C 0.399 175.137 174.900 -0.270 0.000 1.182 134 G CA -0.948 43.720 45.100 -0.721 0.000 0.894 134 G HN -0.098 8.106 8.290 -0.143 0.000 0.521 135 Q N -1.326 118.359 119.800 -0.191 0.000 1.708 135 Q HA -0.293 4.377 4.340 0.012 -0.323 0.378 135 Q C 0.380 176.480 176.000 0.166 0.000 1.010 135 Q CA 2.464 58.319 55.803 0.087 0.000 0.892 135 Q CB 0.300 29.165 28.738 0.212 0.000 0.954 135 Q HN 0.124 8.070 8.270 -0.541 0.000 0.405 136 V N -4.344 115.725 119.914 0.258 0.000 2.284 136 V HA 0.223 4.501 4.120 0.263 0.000 0.274 136 V C -1.008 175.342 176.094 0.427 0.000 1.023 136 V CA -2.833 59.654 62.300 0.311 0.000 0.808 136 V CB -2.024 30.000 31.823 0.335 0.000 1.035 136 V HN -0.465 7.955 8.190 0.283 -0.059 0.445 137 N N 5.281 124.211 118.700 0.384 0.000 2.418 137 N HA 0.152 5.312 4.740 0.294 -0.243 0.283 137 N C 0.308 176.211 175.510 0.656 0.000 1.267 137 N CA -1.503 51.772 53.050 0.376 0.000 0.975 137 N CB 1.357 39.965 38.487 0.202 0.000 1.167 137 N HN -0.157 8.403 8.380 0.300 0.000 0.581 138 Y N -2.753 117.775 120.300 0.381 0.000 2.200 138 Y HA -0.284 4.613 4.550 0.578 0.000 0.290 138 Y C 2.371 178.420 175.900 0.247 0.000 1.137 138 Y CA 1.645 59.981 58.100 0.394 0.000 1.163 138 Y CB -0.608 38.030 38.460 0.296 0.000 0.988 138 Y HN 0.421 8.811 8.280 0.182 0.000 0.518 139 E N -4.114 116.298 120.200 0.354 0.000 2.160 139 E HA -0.266 4.353 4.350 0.180 -0.161 0.195 139 E C 0.707 177.415 176.600 0.181 0.000 0.991 139 E CA 2.739 59.263 56.400 0.207 0.000 0.810 139 E CB -0.548 29.238 29.700 0.144 0.000 0.742 139 E HN -0.241 8.420 8.360 0.323 -0.107 0.466 140 E N -3.902 116.438 120.200 0.233 0.000 2.476 140 E HA 0.047 4.476 4.350 0.132 0.000 0.199 140 E C 0.491 177.243 176.600 0.252 0.000 1.021 140 E CA -0.287 56.231 56.400 0.196 0.000 0.907 140 E CB 0.717 30.529 29.700 0.186 0.000 0.974 140 E HN -0.593 8.019 8.360 0.292 -0.077 0.489 141 F N 0.831 120.835 119.950 0.091 0.000 2.317 141 F HA -0.004 4.449 4.527 -0.124 0.000 0.293 141 F C 1.590 177.295 175.800 -0.158 0.000 1.085 141 F CA 0.871 58.803 58.000 -0.112 0.000 1.390 141 F CB 0.895 39.705 39.000 -0.316 0.000 1.077 141 F HN -0.241 8.052 8.300 0.440 0.271 0.517 142 V N 0.980 120.791 119.914 -0.171 0.000 2.720 142 V HA -0.463 3.361 4.120 -0.493 0.000 0.256 142 V C 0.566 176.536 176.094 -0.207 0.000 1.082 142 V CA 2.233 64.365 62.300 -0.281 0.000 1.101 142 V CB -0.029 31.727 31.823 -0.112 0.000 0.693 142 V HN -0.129 8.092 8.190 0.052 0.000 0.479 143 Q N -2.602 117.136 119.800 -0.104 0.000 2.224 143 Q HA -0.282 4.024 4.340 -0.058 0.000 0.203 143 Q C 0.873 176.816 176.000 -0.095 0.000 0.970 143 Q CA 2.953 58.718 55.803 -0.063 0.000 0.865 143 Q CB -0.322 28.417 28.738 0.001 0.000 0.922 143 Q HN 0.083 8.282 8.270 -0.041 0.046 0.445 144 M N -3.098 116.412 119.600 -0.150 0.000 2.134 144 M HA -0.236 4.202 4.480 -0.069 0.000 0.262 144 M C 2.542 178.719 176.300 -0.207 0.000 1.076 144 M CA 2.417 57.633 55.300 -0.140 0.000 1.143 144 M CB 0.115 32.655 32.600 -0.101 0.000 1.346 144 M HN -0.424 7.613 8.290 -0.190 0.140 0.421 145 M N -6.879 112.503 119.600 -0.364 0.000 2.632 145 M HA -0.119 4.218 4.480 -0.238 0.000 0.256 145 M C 0.518 176.702 176.300 -0.194 0.000 1.080 145 M CA 1.990 57.106 55.300 -0.305 0.000 1.084 145 M CB -0.484 31.856 32.600 -0.434 0.000 1.439 145 M HN -0.600 7.356 8.290 -0.556 0.000 0.509 146 T N -0.432 114.024 114.554 -0.164 0.000 4.381 146 T HA 0.015 4.311 4.350 -0.090 0.000 0.309 146 T C -1.550 173.104 174.700 -0.077 0.000 0.912 146 T CA -0.213 61.824 62.100 -0.106 0.000 0.976 146 T CB 0.316 69.123 68.868 -0.102 0.000 1.051 146 T HN -0.679 7.261 8.240 -0.180 0.191 0.447 147 A N 2.270 125.048 122.820 -0.070 0.000 2.553 147 A HA -0.134 4.144 4.320 -0.039 0.019 0.258 147 A C -0.722 176.842 177.584 -0.032 0.000 1.069 147 A CA 1.161 53.172 52.037 -0.043 0.000 0.767 147 A CB 0.038 19.019 19.000 -0.033 0.000 0.997 147 A HN -0.621 7.480 8.150 -0.082 0.000 0.512 148 K N 0.000 120.385 120.400 -0.025 0.000 2.780 148 K HA 0.000 4.307 4.320 -0.022 0.000 0.191 148 K CA 0.000 56.275 56.287 -0.019 0.000 0.838 148 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 148 K HN 0.000 8.236 8.250 -0.024 0.000 0.543