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 2bdo_1_A DATA FIRST_RESID 77 DATA SEQUENCE EISGHIVRSP MVGTFYRTPS PDAKAFIEVG QKVNVGDTLC IVEAMKMMNQ DATA SEQUENCE IEADKSGTVK AILVESGQPV EFDEPLVVIE 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 77 E HA 0.000 4.351 4.350 0.002 0.000 0.291 77 E C 0.000 176.600 176.600 -0.001 0.000 1.382 77 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 77 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 78 I N -0.372 120.201 120.570 0.004 0.000 2.779 78 I HA 0.183 4.355 4.170 0.004 0.000 0.285 78 I C -0.248 175.867 176.117 -0.003 0.000 1.134 78 I CA -0.283 61.021 61.300 0.007 0.000 1.398 78 I CB 0.994 39.008 38.000 0.023 0.000 1.404 78 I HN 0.452 8.666 8.210 0.007 0.000 0.587 79 S N 3.457 119.150 115.700 -0.012 0.000 2.537 79 S HA 0.093 4.542 4.470 -0.035 0.000 0.246 79 S C -0.215 174.344 174.600 -0.068 0.000 1.036 79 S CA -0.672 57.507 58.200 -0.035 0.000 1.041 79 S CB 0.792 63.971 63.200 -0.035 0.000 0.799 79 S HN 0.206 8.513 8.310 -0.005 0.000 0.456 80 G N 3.030 111.799 108.800 -0.052 0.000 2.527 80 G HA2 -0.285 3.644 3.960 -0.052 0.000 0.262 80 G HA3 -0.285 3.704 3.960 -0.361 -0.245 0.262 80 G C -1.616 173.285 174.900 0.002 0.000 1.153 80 G CA -0.241 44.765 45.100 -0.156 0.000 0.954 80 G HN -0.280 7.920 8.290 -0.006 0.087 0.552 81 H N 0.515 119.574 119.070 -0.018 0.000 2.771 81 H HA 0.448 4.989 4.556 -0.026 0.000 0.361 81 H C -2.014 173.295 175.328 -0.032 0.000 1.108 81 H CA -1.637 54.397 56.048 -0.024 0.000 1.201 81 H CB 1.507 31.256 29.762 -0.020 0.000 1.681 81 H HN -0.134 7.692 8.280 -0.757 0.000 0.534 82 I N 2.378 122.976 120.570 0.046 0.000 2.433 82 I HA 0.140 4.292 4.170 -0.031 0.000 0.292 82 I C -0.915 175.189 176.117 -0.022 0.000 1.001 82 I CA -1.057 60.234 61.300 -0.016 0.000 1.119 82 I CB 1.839 39.813 38.000 -0.044 0.000 1.289 82 I HN 0.414 8.661 8.210 0.061 0.000 0.438 83 V N 7.994 127.883 119.914 -0.043 0.000 2.333 83 V HA 0.161 4.254 4.120 -0.046 0.000 0.274 83 V C -1.583 174.444 176.094 -0.111 0.000 1.028 83 V CA -1.552 60.712 62.300 -0.059 0.000 0.851 83 V CB -0.018 31.780 31.823 -0.041 0.000 1.000 83 V HN 0.498 8.659 8.190 -0.049 0.000 0.456 84 R N 7.678 128.104 120.500 -0.122 0.000 2.312 84 R HA 0.111 4.528 4.340 -0.187 -0.189 0.311 84 R C -0.336 175.861 176.300 -0.171 0.000 1.004 84 R CA -1.315 54.682 56.100 -0.173 0.000 0.902 84 R CB 1.457 31.634 30.300 -0.204 0.000 1.073 84 R HN 0.328 8.537 8.270 -0.102 0.000 0.457 85 S N 5.887 121.477 115.700 -0.183 0.000 2.575 85 S HA -0.004 4.409 4.470 -0.095 0.000 0.295 85 S C 0.457 174.989 174.600 -0.113 0.000 1.267 85 S CA -1.008 57.115 58.200 -0.128 0.000 1.074 85 S CB 1.095 64.223 63.200 -0.119 0.000 0.829 85 S HN 0.843 8.901 8.310 -0.209 0.127 0.497 86 P HA 0.066 4.503 4.420 0.027 0.000 0.227 86 P C -0.679 176.727 177.300 0.177 0.000 1.161 86 P CA 1.559 64.689 63.100 0.050 0.000 0.788 86 P CB 0.485 32.214 31.700 0.047 0.000 0.822 87 M N -4.626 115.043 119.600 0.116 0.000 3.163 87 M HA 0.184 4.796 4.480 0.220 0.000 0.287 87 M C -2.706 173.649 176.300 0.091 0.000 1.323 87 M CA -1.420 53.961 55.300 0.136 0.000 0.760 87 M CB 4.020 36.671 32.600 0.084 0.000 1.770 87 M HN -0.930 7.361 8.290 0.056 0.032 0.431 88 V N -1.985 117.972 119.914 0.071 0.000 2.547 88 V HA 0.035 4.210 4.120 0.038 -0.032 0.299 88 V C -1.024 175.087 176.094 0.028 0.000 1.040 88 V CA -1.788 60.540 62.300 0.045 0.000 0.913 88 V CB 1.491 33.340 31.823 0.044 0.000 0.992 88 V HN -0.077 8.154 8.190 0.068 0.000 0.449 89 G N 5.740 114.548 108.800 0.014 0.000 2.947 89 G HA2 0.361 4.327 3.960 0.010 0.000 0.115 89 G HA3 0.361 4.328 3.960 0.012 0.000 0.115 89 G C -2.048 172.834 174.900 -0.030 0.000 1.214 89 G CA 1.239 46.341 45.100 0.004 0.000 1.324 89 G HN -0.224 8.035 8.290 0.007 0.035 0.645 90 T N 4.626 119.136 114.554 -0.073 0.000 3.355 90 T HA 0.310 4.694 4.350 -0.163 -0.132 0.324 90 T C -1.464 173.017 174.700 -0.365 0.000 0.932 90 T CA -0.404 61.561 62.100 -0.225 0.000 1.032 90 T CB 1.395 70.092 68.868 -0.286 0.000 1.027 90 T HN 0.647 8.733 8.240 -0.042 0.128 0.456 91 F N 7.523 127.229 119.950 -0.406 0.000 2.480 91 F HA -0.041 4.367 4.527 -0.198 0.000 0.319 91 F C -1.860 173.648 175.800 -0.488 0.000 1.230 91 F CA 0.374 58.189 58.000 -0.308 0.000 1.285 91 F CB 1.510 40.420 39.000 -0.149 0.000 1.208 91 F HN -0.437 7.852 8.300 -0.018 0.000 0.579 92 Y N -1.907 117.873 120.300 -0.866 0.000 2.702 92 Y HA 0.147 4.504 4.550 -0.322 0.000 0.336 92 Y C -0.730 174.768 175.900 -0.670 0.000 1.203 92 Y CA -0.719 57.066 58.100 -0.524 0.000 1.072 92 Y CB 3.732 42.081 38.460 -0.185 0.000 1.327 92 Y HN 0.185 7.258 8.280 -2.013 0.000 0.456 93 R N -2.216 118.237 120.500 -0.078 0.000 2.412 93 R HA 0.286 4.586 4.340 -0.068 0.000 0.212 93 R C -1.048 175.279 176.300 0.046 0.000 0.878 93 R CA 0.240 56.321 56.100 -0.032 0.000 1.022 93 R CB 2.668 32.966 30.300 -0.004 0.000 1.265 93 R HN 0.465 8.763 8.270 0.047 0.000 0.620 94 T N -1.799 112.739 114.554 -0.026 0.000 3.077 94 T HA 0.467 4.730 4.350 -0.145 0.000 0.359 94 T C -2.062 172.521 174.700 -0.196 0.000 1.108 94 T CA -3.539 58.491 62.100 -0.117 0.000 1.170 94 T CB 0.521 69.325 68.868 -0.106 0.000 1.045 94 T HN -0.398 7.819 8.240 -0.038 0.000 0.505 95 P HA -0.083 4.216 4.420 -0.202 0.000 0.317 95 P C -1.062 176.105 177.300 -0.222 0.000 1.427 95 P CA -0.403 62.565 63.100 -0.220 0.000 0.820 95 P CB 0.238 31.787 31.700 -0.251 0.000 1.894 96 S N -1.067 114.525 115.700 -0.181 0.000 3.897 96 S HA -0.213 4.181 4.470 -0.126 0.000 0.466 96 S C -0.838 173.676 174.600 -0.145 0.000 1.095 96 S CA 0.711 58.826 58.200 -0.143 0.000 1.179 96 S CB -0.993 62.137 63.200 -0.118 0.000 0.777 96 S HN -0.089 8.122 8.310 -0.165 0.000 0.521 97 P HA -0.267 4.078 4.420 -0.124 0.000 0.221 97 P C -0.419 176.822 177.300 -0.098 0.000 1.153 97 P CA 1.679 64.711 63.100 -0.114 0.000 0.858 97 P CB 0.132 31.775 31.700 -0.094 0.000 0.783 98 D N -3.235 117.110 120.400 -0.092 0.000 2.889 98 D HA 0.022 4.619 4.640 -0.071 0.000 0.243 98 D C -1.141 175.103 176.300 -0.094 0.000 1.270 98 D CA -0.182 53.770 54.000 -0.079 0.000 0.838 98 D CB -1.023 39.739 40.800 -0.063 0.000 1.040 98 D HN 0.334 8.599 8.370 -0.093 0.050 0.480 99 A N -0.130 122.618 122.820 -0.120 0.000 2.889 99 A HA 0.290 4.531 4.320 -0.132 0.000 0.235 99 A C -0.552 176.955 177.584 -0.128 0.000 1.307 99 A CA -0.481 51.467 52.037 -0.149 0.000 0.917 99 A CB 2.536 21.397 19.000 -0.231 0.000 1.546 99 A HN -0.287 7.693 8.150 -0.123 0.096 0.472 100 K N 0.472 120.783 120.400 -0.149 0.000 2.758 100 K HA 0.088 4.359 4.320 -0.081 0.000 0.208 100 K C -0.853 175.684 176.600 -0.104 0.000 1.091 100 K CA -0.787 55.438 56.287 -0.103 0.000 1.059 100 K CB -0.057 32.397 32.500 -0.077 0.000 0.801 100 K HN 0.248 8.377 8.250 -0.200 0.000 0.470 101 A N -2.147 120.586 122.820 -0.144 0.000 2.434 101 A HA -0.272 4.059 4.320 -0.128 -0.087 0.685 101 A C -0.804 176.739 177.584 -0.069 0.000 0.145 101 A CA 0.552 52.527 52.037 -0.103 0.000 0.062 101 A CB -0.128 18.852 19.000 -0.034 0.000 3.970 101 A HN -0.212 7.766 8.150 -0.174 0.067 0.548 102 F N -0.270 119.660 119.950 -0.034 0.000 2.188 102 F HA 0.003 4.523 4.527 -0.013 0.000 0.279 102 F C 1.036 176.835 175.800 -0.002 0.000 1.210 102 F CA -0.681 57.307 58.000 -0.020 0.000 1.200 102 F CB 1.139 40.117 39.000 -0.037 0.000 1.552 102 F HN 0.394 8.621 8.300 0.065 0.112 0.507 103 I N 0.940 121.696 120.570 0.309 0.000 2.577 103 I HA -0.226 4.026 4.170 0.137 0.000 0.299 103 I C -0.401 175.792 176.117 0.126 0.000 1.157 103 I CA -0.397 60.996 61.300 0.155 0.000 1.418 103 I CB -3.220 34.840 38.000 0.100 0.000 1.467 103 I HN -0.245 8.180 8.210 0.360 0.000 0.624 104 E N 7.105 127.369 120.200 0.106 0.000 2.602 104 E HA 0.036 4.451 4.350 0.108 0.000 0.255 104 E C -0.442 176.200 176.600 0.070 0.000 1.268 104 E CA -1.589 54.865 56.400 0.090 0.000 1.007 104 E CB 2.304 32.047 29.700 0.071 0.000 1.208 104 E HN -0.286 8.133 8.360 0.100 0.000 0.584 105 V N -1.336 118.614 119.914 0.061 0.000 3.178 105 V HA -0.362 3.782 4.120 0.040 0.000 0.306 105 V C 0.789 176.902 176.094 0.032 0.000 1.107 105 V CA 2.023 64.348 62.300 0.042 0.000 1.195 105 V CB -0.053 31.791 31.823 0.036 0.000 0.993 105 V HN 0.012 8.242 8.190 0.066 0.000 0.493 106 G N 3.475 112.288 108.800 0.022 0.000 2.212 106 G HA2 -0.454 3.513 3.960 0.012 0.000 0.267 106 G HA3 -0.454 3.516 3.960 0.017 0.000 0.267 106 G C -0.762 174.152 174.900 0.023 0.000 1.002 106 G CA 0.987 46.098 45.100 0.018 0.000 0.729 106 G HN -0.264 8.036 8.290 0.017 0.000 0.517 107 Q N -0.599 119.219 119.800 0.031 0.000 2.212 107 Q HA 0.005 4.365 4.340 0.033 0.000 0.238 107 Q C -1.687 174.333 176.000 0.035 0.000 0.955 107 Q CA -1.045 54.781 55.803 0.037 0.000 0.906 107 Q CB 2.385 31.154 28.738 0.052 0.000 1.215 107 Q HN -0.738 7.487 8.270 0.033 0.064 0.478 108 K N 2.083 122.505 120.400 0.037 0.000 2.323 108 K HA 0.323 4.797 4.320 0.035 -0.132 0.259 108 K C -1.243 175.383 176.600 0.043 0.000 0.947 108 K CA -2.123 54.186 56.287 0.036 0.000 0.819 108 K CB 0.481 32.999 32.500 0.030 0.000 1.109 108 K HN -0.015 8.258 8.250 0.038 0.000 0.429 109 V N -1.028 118.914 119.914 0.046 0.000 2.789 109 V HA 0.365 4.514 4.120 0.047 0.000 0.311 109 V C -2.113 174.007 176.094 0.045 0.000 1.073 109 V CA -2.659 59.670 62.300 0.048 0.000 0.921 109 V CB 3.008 34.862 31.823 0.052 0.000 1.009 109 V HN 0.815 9.033 8.190 0.047 0.000 0.426 110 N N 2.476 121.198 118.700 0.037 0.000 2.269 110 N HA 0.063 4.822 4.740 0.031 0.000 0.304 110 N C -1.033 174.490 175.510 0.022 0.000 1.072 110 N CA -1.887 51.180 53.050 0.029 0.000 0.802 110 N CB 1.831 40.333 38.487 0.024 0.000 1.348 110 N HN 0.126 8.529 8.380 0.037 0.000 0.484 111 V N 2.485 122.406 119.914 0.012 0.000 2.725 111 V HA -0.549 3.736 4.120 0.002 -0.164 0.283 111 V C 1.668 177.767 176.094 0.009 0.000 0.977 111 V CA 1.918 64.221 62.300 0.004 0.000 1.184 111 V CB -2.316 29.503 31.823 -0.007 0.000 0.863 111 V HN 0.605 8.801 8.190 0.011 0.000 0.459 112 G N 7.345 116.152 108.800 0.012 0.000 2.260 112 G HA2 -0.292 3.675 3.960 0.013 0.000 0.179 112 G HA3 -0.292 3.676 3.960 0.015 0.000 0.179 112 G C -0.992 173.923 174.900 0.024 0.000 1.002 112 G CA -0.506 44.603 45.100 0.015 0.000 0.677 112 G HN 0.869 9.166 8.290 0.011 0.000 0.486 113 D N 1.083 121.500 120.400 0.028 0.000 2.294 113 D HA 0.183 4.851 4.640 0.046 0.000 0.250 113 D C -0.221 176.105 176.300 0.043 0.000 1.058 113 D CA -0.562 53.463 54.000 0.042 0.000 0.950 113 D CB 2.057 42.885 40.800 0.046 0.000 1.158 113 D HN -0.045 8.339 8.370 0.025 0.000 0.453 114 T N -0.564 114.035 114.554 0.074 0.000 2.748 114 T HA -0.164 4.207 4.350 0.035 0.000 0.304 114 T C -0.247 174.448 174.700 -0.008 0.000 1.041 114 T CA 1.334 63.477 62.100 0.072 0.000 1.033 114 T CB 0.832 69.843 68.868 0.237 0.000 0.995 114 T HN 0.016 8.312 8.240 0.093 0.000 0.536 115 L N 0.012 121.106 121.223 -0.214 0.000 3.099 115 L HA 0.426 4.683 4.340 -0.138 0.000 0.165 115 L C -1.726 174.625 176.870 -0.864 0.000 1.151 115 L CA 0.780 55.438 54.840 -0.303 0.000 0.878 115 L CB 3.393 45.355 42.059 -0.162 0.000 1.615 115 L HN 0.706 8.763 8.230 -0.288 0.000 0.545 116 C N -6.005 112.681 119.300 -1.023 0.000 3.197 116 C HA 0.156 2.669 4.460 -3.244 0.000 0.343 116 C C -2.208 172.477 174.990 -0.508 0.000 1.291 116 C CA -0.793 57.441 59.018 -1.305 0.000 1.191 116 C CB 3.663 31.088 27.740 -0.526 0.000 1.444 116 C HN -0.579 7.287 8.230 -0.607 0.000 0.468 117 I N 0.004 120.480 120.570 -0.156 0.000 2.498 117 I HA 0.052 4.440 4.170 0.018 -0.208 0.301 117 I C -0.101 176.070 176.117 0.089 0.000 0.984 117 I CA -0.590 60.747 61.300 0.061 0.000 1.204 117 I CB 1.453 39.581 38.000 0.213 0.000 1.362 117 I HN 0.157 8.344 8.210 -0.039 0.000 0.471 118 V N 4.230 124.194 119.914 0.084 0.000 2.685 118 V HA -0.148 4.037 4.120 0.109 0.000 0.244 118 V C -0.183 175.940 176.094 0.049 0.000 1.054 118 V CA 0.925 63.271 62.300 0.077 0.000 1.076 118 V CB 0.489 32.348 31.823 0.061 0.000 0.725 118 V HN 0.383 8.584 8.190 0.072 0.033 0.467 119 E N -3.366 116.883 120.200 0.081 0.000 2.264 119 E HA -0.447 3.965 4.350 0.103 0.000 0.223 119 E C -2.184 174.449 176.600 0.056 0.000 1.220 119 E CA 0.058 56.513 56.400 0.091 0.000 0.692 119 E CB -1.156 28.627 29.700 0.139 0.000 1.203 119 E HN 0.289 8.702 8.360 0.088 0.000 0.384 120 A N 1.205 124.055 122.820 0.049 0.000 2.341 120 A HA 0.140 4.479 4.320 0.032 0.000 0.326 120 A C 0.291 177.898 177.584 0.037 0.000 1.402 120 A CA -0.487 51.572 52.037 0.038 0.000 0.957 120 A CB -0.378 18.643 19.000 0.035 0.000 1.151 120 A HN 0.290 8.472 8.150 0.053 0.000 0.533 121 M N 1.355 120.976 119.600 0.036 0.000 2.818 121 M HA -0.453 4.046 4.480 0.031 0.000 0.204 121 M C -1.550 174.771 176.300 0.036 0.000 0.552 121 M CA 0.862 56.182 55.300 0.032 0.000 0.687 121 M CB -1.021 31.594 32.600 0.025 0.000 2.512 121 M HN 0.302 8.614 8.290 0.036 0.000 0.563 122 K N -2.184 118.244 120.400 0.046 0.000 3.335 122 K HA -0.252 4.104 4.320 0.059 0.000 0.271 122 K C -1.415 175.212 176.600 0.044 0.000 1.105 122 K CA 0.683 56.998 56.287 0.048 0.000 0.799 122 K CB -1.449 31.075 32.500 0.039 0.000 1.309 122 K HN 0.071 8.318 8.250 0.052 0.034 0.469 123 M N -0.897 118.732 119.600 0.049 0.000 2.304 123 M HA 0.061 4.565 4.480 0.039 0.000 0.281 123 M C -0.805 175.526 176.300 0.053 0.000 1.014 123 M CA 1.036 56.362 55.300 0.044 0.000 1.054 123 M CB 0.811 33.434 32.600 0.039 0.000 1.551 123 M HN -0.166 8.157 8.290 0.055 0.000 0.548 124 M N -1.642 117.999 119.600 0.068 0.000 2.350 124 M HA -0.336 4.208 4.480 0.106 0.000 0.190 124 M C -1.301 175.044 176.300 0.075 0.000 0.710 124 M CA -0.402 54.949 55.300 0.085 0.000 0.495 124 M CB -2.155 30.492 32.600 0.080 0.000 1.136 124 M HN -0.149 8.184 8.290 0.072 0.000 0.901 125 N N 1.081 119.821 118.700 0.066 0.000 3.059 125 N HA -0.172 4.592 4.740 0.040 0.000 0.321 125 N C -0.592 174.937 175.510 0.031 0.000 1.224 125 N CA 0.235 53.313 53.050 0.046 0.000 1.197 125 N CB -1.087 37.426 38.487 0.043 0.000 1.453 125 N HN 0.186 8.608 8.380 0.070 0.000 0.544 126 Q N 0.974 120.798 119.800 0.040 0.000 2.359 126 Q HA -0.175 4.305 4.340 -0.063 -0.178 0.249 126 Q C 0.145 176.119 176.000 -0.044 0.000 1.181 126 Q CA -0.060 55.744 55.803 0.002 0.000 0.897 126 Q CB -0.560 28.244 28.738 0.109 0.000 1.424 126 Q HN 0.321 8.548 8.270 0.060 0.079 0.478 127 I N 6.956 127.465 120.570 -0.102 0.000 2.882 127 I HA -0.091 4.058 4.170 -0.036 0.000 0.286 127 I C -1.241 174.821 176.117 -0.090 0.000 1.139 127 I CA -1.553 59.702 61.300 -0.074 0.000 1.379 127 I CB 0.775 38.739 38.000 -0.061 0.000 1.410 127 I HN 1.018 9.042 8.210 -0.139 0.103 0.594 128 E N 1.604 121.778 120.200 -0.042 0.000 2.244 128 E HA 0.229 4.563 4.350 -0.034 -0.004 0.260 128 E C -1.384 175.209 176.600 -0.011 0.000 0.884 128 E CA -1.707 54.680 56.400 -0.022 0.000 0.777 128 E CB 2.080 31.782 29.700 0.003 0.000 1.197 128 E HN 0.060 8.403 8.360 -0.028 0.000 0.416 129 A N 6.025 128.842 122.820 -0.005 0.000 2.573 129 A HA -0.089 4.237 4.320 0.010 0.000 0.250 129 A C -0.345 177.244 177.584 0.008 0.000 1.049 129 A CA 1.313 53.357 52.037 0.010 0.000 0.767 129 A CB 0.744 19.760 19.000 0.027 0.000 0.965 129 A HN 0.040 8.085 8.150 -0.009 0.100 0.514 130 D N 1.729 122.129 120.400 -0.000 0.000 2.599 130 D HA 0.028 4.664 4.640 -0.007 0.000 0.249 130 D C -0.660 175.619 176.300 -0.035 0.000 1.313 130 D CA 0.054 54.047 54.000 -0.013 0.000 0.815 130 D CB -0.000 40.791 40.800 -0.015 0.000 1.077 130 D HN -0.147 8.224 8.370 0.001 0.000 0.492 131 K N -0.584 119.795 120.400 -0.035 0.000 2.477 131 K HA 0.049 4.282 4.320 -0.144 0.000 0.208 131 K C -0.968 175.590 176.600 -0.070 0.000 1.117 131 K CA -0.591 55.626 56.287 -0.117 0.000 1.039 131 K CB 0.876 33.257 32.500 -0.199 0.000 0.937 131 K HN -0.182 8.007 8.250 0.001 0.062 0.570 132 S N -1.549 114.162 115.700 0.018 0.000 3.639 132 S HA -0.440 4.188 4.470 0.053 -0.126 0.806 132 S C -0.334 174.357 174.600 0.150 0.000 1.494 132 S CA 1.484 59.719 58.200 0.058 0.000 1.280 132 S CB 0.364 63.581 63.200 0.029 0.000 0.406 132 S HN -0.497 7.823 8.310 0.017 0.000 0.592 133 G N 0.839 109.711 108.800 0.119 0.000 2.343 133 G HA2 -0.215 3.806 3.960 0.102 0.000 0.562 133 G HA3 -0.215 3.862 3.960 0.194 0.000 0.562 133 G C -3.017 171.918 174.900 0.060 0.000 1.269 133 G CA -0.361 44.812 45.100 0.122 0.000 1.011 133 G HN -0.058 8.279 8.290 0.079 0.000 0.498 134 T N 2.460 117.027 114.554 0.022 0.000 2.833 134 T HA 0.725 5.269 4.350 0.025 -0.179 0.297 134 T C 0.240 174.934 174.700 -0.010 0.000 1.015 134 T CA -0.672 61.434 62.100 0.011 0.000 0.963 134 T CB 1.553 70.425 68.868 0.007 0.000 0.955 134 T HN 0.075 8.316 8.240 0.002 0.000 0.449 135 V N 8.985 128.903 119.914 0.008 0.000 2.790 135 V HA -0.523 3.592 4.120 -0.009 0.000 0.304 135 V C -0.274 175.815 176.094 -0.009 0.000 1.142 135 V CA 1.597 63.899 62.300 0.004 0.000 1.282 135 V CB -0.329 31.514 31.823 0.034 0.000 0.877 135 V HN 0.229 8.433 8.190 0.024 0.000 0.504 136 K N 7.490 127.875 120.400 -0.026 0.000 2.190 136 K HA 0.014 4.321 4.320 -0.023 0.000 0.202 136 K C -0.619 175.976 176.600 -0.009 0.000 1.045 136 K CA -0.720 55.551 56.287 -0.028 0.000 0.976 136 K CB 1.871 34.339 32.500 -0.053 0.000 0.849 136 K HN 0.934 9.048 8.250 -0.035 0.115 0.468 137 A N -4.010 118.807 122.820 -0.004 0.000 2.410 137 A HA 0.141 4.478 4.320 0.029 0.000 0.300 137 A C -3.188 174.405 177.584 0.014 0.000 1.077 137 A CA -0.214 51.830 52.037 0.012 0.000 0.610 137 A CB 1.532 20.533 19.000 0.000 0.000 1.371 137 A HN -0.618 7.525 8.150 -0.013 0.000 0.510 138 I N -2.710 117.876 120.570 0.025 0.000 2.582 138 I HA 0.128 4.269 4.170 -0.047 0.000 0.292 138 I C -0.893 175.202 176.117 -0.036 0.000 1.066 138 I CA -0.352 60.950 61.300 0.004 0.000 1.053 138 I CB 2.257 40.341 38.000 0.140 0.000 1.241 138 I HN 0.026 8.256 8.210 0.033 0.000 0.421 139 L N 5.488 126.643 121.223 -0.112 0.000 2.537 139 L HA 0.200 4.506 4.340 -0.058 0.000 0.224 139 L C 0.903 177.697 176.870 -0.127 0.000 1.065 139 L CA 1.391 56.171 54.840 -0.100 0.000 0.860 139 L CB 0.920 42.915 42.059 -0.106 0.000 1.086 139 L HN 0.315 8.439 8.230 -0.177 0.000 0.482 140 V N -2.187 117.578 119.914 -0.249 0.000 2.626 140 V HA -0.282 3.885 4.120 -0.191 -0.162 0.252 140 V C -0.125 175.925 176.094 -0.073 0.000 1.067 140 V CA 0.600 62.742 62.300 -0.264 0.000 1.081 140 V CB 0.659 32.114 31.823 -0.613 0.000 0.686 140 V HN -0.741 7.238 8.190 -0.351 0.000 0.468 141 E N -3.842 116.378 120.200 0.034 0.000 5.234 141 E HA -0.356 4.099 4.350 0.174 0.000 0.170 141 E C -0.932 175.834 176.600 0.276 0.000 1.556 141 E CA -0.065 56.427 56.400 0.152 0.000 1.185 141 E CB -0.296 29.446 29.700 0.070 0.000 1.023 141 E HN 0.095 8.420 8.360 -0.017 0.024 0.337 142 S N 2.967 118.945 115.700 0.464 0.000 2.540 142 S HA -0.381 4.215 4.470 0.362 0.091 0.272 142 S C 1.584 176.286 174.600 0.171 0.000 1.357 142 S CA 1.811 60.188 58.200 0.295 0.000 1.011 142 S CB 0.387 63.643 63.200 0.094 0.000 0.852 142 S HN 0.016 8.631 8.310 0.507 0.000 0.535 143 G N 0.171 109.038 108.800 0.112 0.000 2.196 143 G HA2 -0.493 3.680 3.960 0.355 0.000 0.268 143 G HA3 -0.493 3.597 3.960 0.217 0.000 0.268 143 G C -1.511 173.419 174.900 0.050 0.000 0.975 143 G CA 0.351 45.555 45.100 0.172 0.000 0.648 143 G HN -0.064 8.113 8.290 -0.029 0.095 0.538 144 Q N 0.002 119.806 119.800 0.008 0.000 2.353 144 Q HA 0.509 4.856 4.340 0.012 0.000 0.268 144 Q C -2.566 173.418 176.000 -0.026 0.000 1.045 144 Q CA -3.449 52.358 55.803 0.008 0.000 0.811 144 Q CB 2.319 31.076 28.738 0.032 0.000 1.305 144 Q HN -0.657 7.538 8.270 0.021 0.087 0.447 145 P HA -0.062 4.556 4.420 -0.042 -0.224 0.264 145 P C -1.073 176.214 177.300 -0.022 0.000 1.179 145 P CA 0.380 63.465 63.100 -0.026 0.000 0.763 145 P CB 0.314 32.009 31.700 -0.008 0.000 0.806 146 V N 2.387 122.288 119.914 -0.021 0.000 2.612 146 V HA 0.153 4.244 4.120 -0.049 0.000 0.301 146 V C -0.347 175.742 176.094 -0.008 0.000 1.046 146 V CA -2.473 59.811 62.300 -0.027 0.000 0.946 146 V CB 1.312 33.122 31.823 -0.020 0.000 1.003 146 V HN 0.335 8.368 8.190 -0.021 0.144 0.459 147 E N 3.517 123.707 120.200 -0.017 0.000 2.336 147 E HA 0.072 4.454 4.350 0.053 0.000 0.267 147 E C -1.546 175.080 176.600 0.043 0.000 0.906 147 E CA -2.619 53.797 56.400 0.027 0.000 0.781 147 E CB 3.127 32.839 29.700 0.020 0.000 1.261 147 E HN -0.130 8.199 8.360 -0.052 0.000 0.436 148 F N 2.646 122.577 119.950 -0.032 0.000 2.612 148 F HA -0.448 4.061 4.527 -0.030 0.000 0.389 148 F C -0.879 174.899 175.800 -0.036 0.000 1.055 148 F CA 2.667 60.649 58.000 -0.030 0.000 1.232 148 F CB 0.053 39.040 39.000 -0.022 0.000 1.044 148 F HN 0.110 8.557 8.300 0.245 0.000 0.560 149 D N 5.211 125.129 120.400 -0.802 0.000 3.026 149 D HA -0.336 3.986 4.640 -0.595 -0.039 0.248 149 D C -1.656 174.435 176.300 -0.348 0.000 1.100 149 D CA 1.659 55.232 54.000 -0.711 0.000 0.855 149 D CB -0.907 39.310 40.800 -0.971 0.000 1.011 149 D HN 0.629 8.556 8.370 -0.587 0.091 0.423 150 E N -0.892 119.154 120.200 -0.258 0.000 2.191 150 E HA 0.467 4.707 4.350 -0.184 0.000 0.263 150 E C -2.076 174.390 176.600 -0.224 0.000 0.881 150 E CA -3.230 53.046 56.400 -0.205 0.000 0.757 150 E CB 2.153 31.746 29.700 -0.177 0.000 1.147 150 E HN -0.670 7.643 8.360 -0.256 -0.107 0.414 151 P HA -0.039 4.416 4.420 -0.173 -0.139 0.245 151 P C -0.328 176.798 177.300 -0.289 0.000 1.347 151 P CA 0.686 63.668 63.100 -0.197 0.000 1.314 151 P CB -1.143 30.468 31.700 -0.149 0.000 1.679 152 L N 1.674 122.684 121.223 -0.355 0.000 2.012 152 L HA -0.232 3.502 4.340 -1.010 0.000 0.210 152 L C 0.162 176.747 176.870 -0.474 0.000 1.073 152 L CA 2.682 57.138 54.840 -0.640 0.000 0.748 152 L CB 0.536 42.323 42.059 -0.453 0.000 0.891 152 L HN 0.372 8.420 8.230 -0.274 0.017 0.431 153 V N -7.708 112.088 119.914 -0.196 0.000 2.852 153 V HA 0.287 4.519 4.120 -0.063 -0.149 0.300 153 V C -1.802 174.260 176.094 -0.054 0.000 1.205 153 V CA -1.199 61.061 62.300 -0.067 0.000 0.940 153 V CB 3.281 35.128 31.823 0.040 0.000 1.047 153 V HN -0.688 7.398 8.190 -0.174 0.000 0.429 154 V N 3.461 123.344 119.914 -0.052 0.000 2.350 154 V HA 0.674 4.877 4.120 -0.061 -0.119 0.276 154 V C -1.063 174.984 176.094 -0.079 0.000 1.028 154 V CA -2.523 59.739 62.300 -0.064 0.000 0.860 154 V CB 0.258 32.039 31.823 -0.070 0.000 0.990 154 V HN 0.490 8.654 8.190 -0.044 0.000 0.453 155 I N 7.360 127.856 120.570 -0.124 0.000 2.612 155 I HA 0.084 4.191 4.170 -0.105 0.000 0.295 155 I C -0.518 175.391 176.117 -0.347 0.000 1.011 155 I CA -0.460 60.721 61.300 -0.197 0.000 1.326 155 I CB 0.408 38.316 38.000 -0.152 0.000 1.427 155 I HN 1.030 9.088 8.210 -0.102 0.090 0.537 156 E N 0.000 120.054 120.200 -0.243 0.000 2.725 156 E HA 0.000 4.235 4.350 -0.192 0.000 0.291 156 E CA 0.000 56.279 56.400 -0.201 0.000 0.976 156 E CB 0.000 29.644 29.700 -0.093 0.000 0.812 156 E HN 0.000 8.149 8.360 -0.155 0.118 0.440