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 1o5d_1_L DATA FIRST_RESID 47 DATA SEQUENCE GDQcASSPcQ NGGScKDQLQ SYIcFcLPAF EGRNcETHKD DQLIcVNENG DATA SEQUENCE GcEQYcSDHT GTKRScRcHE GYSLLADGVS cTPTVEYPCG KIPILE 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 47 G HA2 0.000 nan 3.960 nan 0.000 0.244 47 G HA3 0.000 3.914 3.960 -0.077 0.000 0.244 47 G C 0.000 174.867 174.900 -0.056 0.000 0.946 47 G CA 0.000 45.079 45.100 -0.035 0.000 0.502 48 D N -2.382 117.954 120.400 -0.108 0.000 2.432 48 D HA 0.121 4.748 4.640 -0.022 0.000 0.258 48 D C 0.134 176.273 176.300 -0.269 0.000 1.146 48 D CA -2.148 51.795 54.000 -0.095 0.000 1.015 48 D CB 2.149 42.910 40.800 -0.064 0.000 1.107 48 D HN 0.029 8.332 8.370 -0.112 0.000 0.529 49 Q N -1.833 117.857 119.800 -0.183 0.000 2.469 49 Q HA -0.195 3.747 4.340 -0.663 0.000 0.279 49 Q C 1.729 177.537 176.000 -0.321 0.000 1.097 49 Q CA 0.839 56.477 55.803 -0.275 0.000 0.951 49 Q CB -0.549 28.205 28.738 0.027 0.000 1.297 49 Q HN 0.387 8.627 8.270 -0.050 0.000 0.465 50 c N 1.056 119.455 118.600 -0.335 0.000 2.323 50 c HA -0.630 3.808 4.570 -0.221 0.000 0.237 50 c C 1.684 175.689 174.090 -0.142 0.000 1.018 50 c CA 4.250 60.467 56.329 -0.188 0.000 1.898 50 c CB -1.880 40.597 42.510 -0.055 0.000 2.080 50 c HN 0.341 8.360 8.230 -0.351 0.000 0.409 51 A N -0.445 122.315 122.820 -0.100 0.000 1.969 51 A HA -0.344 3.944 4.320 -0.053 0.000 0.223 51 A C 0.977 178.512 177.584 -0.082 0.000 1.218 51 A CA 2.253 54.247 52.037 -0.071 0.000 0.667 51 A CB -0.473 18.494 19.000 -0.054 0.000 0.826 51 A HN 0.441 8.524 8.150 -0.085 0.016 0.472 52 S N -3.111 112.520 115.700 -0.115 0.000 2.560 52 S HA 0.076 4.502 4.470 -0.074 0.000 0.227 52 S C -0.276 174.252 174.600 -0.121 0.000 1.280 52 S CA -1.979 56.160 58.200 -0.102 0.000 1.260 52 S CB -0.512 62.632 63.200 -0.094 0.000 1.002 52 S HN -0.441 7.755 8.310 -0.152 0.023 0.509 53 S N 1.440 117.074 115.700 -0.111 0.000 3.290 53 S HA -0.274 4.176 4.470 -0.099 -0.040 0.236 53 S C -1.347 173.187 174.600 -0.111 0.000 0.622 53 S CA 0.837 58.977 58.200 -0.099 0.000 1.360 53 S CB -1.110 62.052 63.200 -0.064 0.000 0.818 53 S HN -0.136 8.040 8.310 -0.095 0.077 0.366 54 P HA -0.087 4.269 4.420 -0.108 0.000 0.221 54 P C -0.539 176.740 177.300 -0.035 0.000 1.150 54 P CA 0.793 63.800 63.100 -0.155 0.000 0.800 54 P CB 0.742 32.188 31.700 -0.424 0.000 0.787 55 c N -0.677 117.914 118.600 -0.015 0.000 2.619 55 c HA -0.054 4.555 4.570 0.065 0.000 0.389 55 c C 0.493 174.563 174.090 -0.033 0.000 1.314 55 c CA -0.552 55.793 56.329 0.027 0.000 1.678 55 c CB -2.613 39.935 42.510 0.064 0.000 2.398 55 c HN -0.167 8.001 8.230 -0.054 0.030 0.582 56 Q N 6.220 125.986 119.800 -0.057 0.000 2.247 56 Q HA 0.002 4.278 4.340 -0.106 0.000 0.184 56 Q C 0.767 176.620 176.000 -0.245 0.000 1.067 56 Q CA -0.475 55.253 55.803 -0.126 0.000 1.115 56 Q CB 1.137 29.806 28.738 -0.114 0.000 1.147 56 Q HN -0.211 7.926 8.270 -0.029 0.116 0.599 57 N N -2.384 116.095 118.700 -0.369 0.000 2.666 57 N HA -0.395 4.032 4.740 -0.523 0.000 0.249 57 N C -0.315 174.892 175.510 -0.506 0.000 1.063 57 N CA 1.086 53.732 53.050 -0.672 0.000 0.750 57 N CB -1.526 35.984 38.487 -1.627 0.000 0.992 57 N HN 0.610 8.822 8.380 -0.281 0.000 0.542 58 G N -6.537 102.116 108.800 -0.244 0.000 2.131 58 G HA2 -0.290 3.622 3.960 -0.081 0.000 0.223 58 G HA3 -0.290 3.607 3.960 -0.105 0.000 0.223 58 G C -0.579 174.289 174.900 -0.052 0.000 0.990 58 G CA -0.060 44.969 45.100 -0.118 0.000 0.671 58 G HN 0.222 8.349 8.290 -0.200 0.043 0.521 59 G N -0.778 107.992 108.800 -0.050 0.000 2.562 59 G HA2 0.153 4.275 3.960 0.072 0.000 0.275 59 G HA3 0.153 4.142 3.960 0.047 0.000 0.275 59 G C -1.097 173.841 174.900 0.063 0.000 1.196 59 G CA -1.104 44.020 45.100 0.039 0.000 0.908 59 G HN -0.217 7.908 8.290 -0.098 0.107 0.524 60 S N -0.421 115.359 115.700 0.133 0.000 2.503 60 S HA 0.322 4.827 4.470 0.059 0.000 0.301 60 S C -1.322 173.404 174.600 0.210 0.000 1.087 60 S CA -0.586 57.680 58.200 0.111 0.000 1.042 60 S CB 2.861 66.089 63.200 0.045 0.000 1.043 60 S HN -0.172 8.261 8.310 0.206 0.000 0.489 61 c N 3.442 122.131 118.600 0.149 0.000 2.365 61 c HA 0.712 5.669 4.570 0.328 -0.190 0.349 61 c C -1.081 173.130 174.090 0.201 0.000 1.191 61 c CA -1.619 54.840 56.329 0.217 0.000 2.114 61 c CB 2.641 45.208 42.510 0.095 0.000 2.367 61 c HN 0.569 8.846 8.230 0.078 0.000 0.530 62 K N 4.478 125.047 120.400 0.282 0.000 2.443 62 K HA 0.296 4.688 4.320 0.120 0.000 0.252 62 K C -2.743 173.981 176.600 0.207 0.000 0.933 62 K CA -1.559 54.857 56.287 0.215 0.000 0.792 62 K CB 3.516 36.222 32.500 0.344 0.000 1.185 62 K HN 0.308 8.774 8.250 0.359 0.000 0.425 63 D N 4.476 124.958 120.400 0.137 0.000 2.225 63 D HA 0.362 5.226 4.640 0.194 -0.108 0.249 63 D C -0.682 175.682 176.300 0.106 0.000 1.052 63 D CA -0.324 53.756 54.000 0.134 0.000 0.909 63 D CB 1.992 42.842 40.800 0.083 0.000 1.186 63 D HN 0.140 8.569 8.370 0.097 0.000 0.431 64 Q N 1.358 121.218 119.800 0.101 0.000 3.375 64 Q HA 0.509 4.884 4.340 0.058 0.000 0.295 64 Q C 0.465 176.497 176.000 0.054 0.000 0.996 64 Q CA -2.267 53.575 55.803 0.066 0.000 0.801 64 Q CB 2.196 30.962 28.738 0.047 0.000 2.066 64 Q HN 0.859 9.123 8.270 0.126 0.081 0.424 65 L N 0.890 122.136 121.223 0.038 0.000 2.376 65 L HA -0.020 4.339 4.340 0.031 0.000 0.250 65 L C 0.430 177.322 176.870 0.037 0.000 1.335 65 L CA 0.324 55.183 54.840 0.031 0.000 1.214 65 L CB -2.978 39.092 42.059 0.019 0.000 1.395 65 L HN 0.470 8.718 8.230 0.030 0.000 0.424 66 Q N -1.599 118.232 119.800 0.052 0.000 5.281 66 Q HA -0.427 3.950 4.340 0.062 0.000 0.270 66 Q C -0.595 175.472 176.000 0.111 0.000 2.337 66 Q CA 2.437 58.279 55.803 0.065 0.000 0.375 66 Q CB -1.781 26.987 28.738 0.049 0.000 0.189 66 Q HN 0.636 8.885 8.270 0.052 0.053 0.642 67 S N 1.691 117.443 115.700 0.086 0.000 2.611 67 S HA -0.042 4.515 4.470 0.144 0.000 0.252 67 S C -1.039 173.663 174.600 0.169 0.000 1.369 67 S CA 1.278 59.529 58.200 0.085 0.000 0.975 67 S CB 1.108 64.288 63.200 -0.034 0.000 0.937 67 S HN -0.175 8.070 8.310 0.051 0.096 0.584 68 Y N -6.006 114.305 120.300 0.018 0.000 2.689 68 Y HA 1.025 5.737 4.550 0.047 -0.134 0.333 68 Y C -2.162 173.754 175.900 0.026 0.000 1.190 68 Y CA -1.873 56.248 58.100 0.035 0.000 1.063 68 Y CB 2.626 41.107 38.460 0.036 0.000 1.294 68 Y HN -0.180 7.844 8.280 -0.426 0.000 0.466 69 I N -2.204 118.413 120.570 0.077 0.000 2.647 69 I HA 0.293 4.316 4.170 -0.245 0.000 0.295 69 I C -1.745 174.436 176.117 0.106 0.000 1.078 69 I CA -1.754 59.506 61.300 -0.067 0.000 1.048 69 I CB 4.771 42.732 38.000 -0.064 0.000 1.239 69 I HN -0.013 8.367 8.210 0.284 0.000 0.421 70 c N 4.358 122.951 118.600 -0.012 0.000 2.322 70 c HA 0.658 5.612 4.570 0.287 -0.212 0.324 70 c C 0.450 174.497 174.090 -0.072 0.000 1.284 70 c CA -1.010 55.389 56.329 0.118 0.000 1.606 70 c CB 0.831 43.419 42.510 0.130 0.000 2.251 70 c HN 0.626 8.773 8.230 -0.138 0.000 0.502 71 F N 4.776 124.753 119.950 0.045 0.000 2.351 71 F HA 0.239 4.785 4.527 0.031 0.000 0.362 71 F C -0.291 175.532 175.800 0.037 0.000 1.131 71 F CA -1.081 56.940 58.000 0.034 0.000 1.187 71 F CB -0.360 38.657 39.000 0.029 0.000 1.434 71 F HN 0.912 9.415 8.300 0.518 0.107 0.553 72 c N 3.217 121.886 118.600 0.114 0.000 2.633 72 c HA 0.012 4.646 4.570 0.106 0.000 0.345 72 c C -0.339 173.845 174.090 0.156 0.000 1.384 72 c CA -0.331 56.070 56.329 0.121 0.000 2.418 72 c CB 0.261 42.831 42.510 0.101 0.000 2.425 72 c HN -0.067 8.175 8.230 0.019 0.000 0.705 73 L N 0.551 121.903 121.223 0.214 0.000 2.379 73 L HA 0.264 4.699 4.340 0.158 0.000 0.269 73 L C 0.142 177.125 176.870 0.189 0.000 1.084 73 L CA -1.862 53.113 54.840 0.225 0.000 0.802 73 L CB 0.385 42.631 42.059 0.311 0.000 1.175 73 L HN 0.020 8.401 8.230 0.252 0.000 0.448 74 P HA -0.362 4.069 4.420 0.017 0.000 0.221 74 P C -0.625 176.624 177.300 -0.085 0.000 1.153 74 P CA 2.577 65.683 63.100 0.011 0.000 0.858 74 P CB -0.113 31.591 31.700 0.006 0.000 0.783 75 A N -6.551 116.138 122.820 -0.218 0.000 2.275 75 A HA 0.061 4.161 4.320 -0.366 0.000 0.212 75 A C -1.440 175.599 177.584 -0.909 0.000 1.201 75 A CA -0.111 51.569 52.037 -0.596 0.000 0.843 75 A CB 0.924 19.419 19.000 -0.842 0.000 0.873 75 A HN -0.027 8.011 8.150 -0.107 0.048 0.492 76 F N -3.976 115.945 119.950 -0.048 0.000 2.603 76 F HA 0.892 5.541 4.527 -0.081 -0.171 0.317 76 F C -1.509 174.262 175.800 -0.048 0.000 1.066 76 F CA -1.302 56.649 58.000 -0.081 0.000 0.941 76 F CB 4.533 43.447 39.000 -0.142 0.000 1.291 76 F HN -0.233 7.911 8.300 -0.001 0.155 0.472 77 E N -2.697 117.584 120.200 0.134 0.000 2.460 77 E HA 0.239 4.624 4.350 0.058 0.000 0.277 77 E C -1.764 174.869 176.600 0.056 0.000 1.010 77 E CA -1.272 55.166 56.400 0.064 0.000 0.838 77 E CB 3.393 33.108 29.700 0.024 0.000 1.448 77 E HN 0.466 8.915 8.360 0.149 0.000 0.462 78 G N -2.411 106.402 108.800 0.022 0.000 2.459 78 G HA2 -0.234 3.731 3.960 0.008 0.000 0.685 78 G HA3 -0.234 3.876 3.960 0.034 -0.129 0.685 78 G C -0.220 174.679 174.900 -0.001 0.000 1.303 78 G CA -0.425 44.685 45.100 0.017 0.000 0.907 78 G HN 0.130 8.422 8.290 0.003 0.000 0.632 79 R N 0.782 121.277 120.500 -0.008 0.000 2.103 79 R HA -0.322 3.974 4.340 -0.074 0.000 0.242 79 R C -0.805 175.511 176.300 0.027 0.000 1.142 79 R CA 2.522 58.604 56.100 -0.029 0.000 0.960 79 R CB 0.121 30.404 30.300 -0.030 0.000 0.858 79 R HN 0.477 8.746 8.270 -0.002 0.000 0.439 80 N N -3.796 114.939 118.700 0.059 0.000 2.538 80 N HA 0.302 5.126 4.740 0.139 0.000 0.291 80 N C -0.960 174.569 175.510 0.033 0.000 1.323 80 N CA -0.703 52.398 53.050 0.087 0.000 0.934 80 N CB 0.394 38.934 38.487 0.089 0.000 1.255 80 N HN -0.495 8.131 8.380 0.042 -0.221 0.509 81 c N -2.044 116.572 118.600 0.027 0.000 3.730 81 c HA -0.259 4.368 4.570 0.061 -0.020 0.286 81 c C 0.046 174.123 174.090 -0.022 0.000 1.454 81 c CA 0.632 56.970 56.329 0.016 0.000 2.033 81 c CB -3.152 39.343 42.510 -0.025 0.000 1.316 81 c HN -0.058 8.067 8.230 0.031 0.123 0.648 82 E N -3.517 116.696 120.200 0.022 0.000 2.340 82 E HA -0.154 4.186 4.350 -0.016 0.000 0.194 82 E C 0.168 176.836 176.600 0.113 0.000 0.996 82 E CA 0.918 57.340 56.400 0.037 0.000 0.869 82 E CB 0.816 30.549 29.700 0.054 0.000 0.835 82 E HN -0.060 8.306 8.360 0.038 0.016 0.493 83 T N 1.166 115.797 114.554 0.128 0.000 2.882 83 T HA 0.141 4.646 4.350 0.259 0.000 0.287 83 T C -0.943 173.880 174.700 0.205 0.000 0.992 83 T CA -0.575 61.636 62.100 0.185 0.000 1.076 83 T CB 1.003 69.937 68.868 0.109 0.000 0.961 83 T HN -0.182 8.118 8.240 0.100 0.000 0.490 84 H N 5.863 125.018 119.070 0.141 0.000 2.640 84 H HA 0.302 4.986 4.556 0.008 -0.123 0.297 84 H C 1.026 176.318 175.328 -0.059 0.000 1.073 84 H CA -0.409 55.670 56.048 0.052 0.000 1.305 84 H CB -0.327 29.480 29.762 0.076 0.000 1.404 84 H HN 0.515 9.075 8.280 0.466 0.000 0.459 85 K N 4.749 125.107 120.400 -0.070 0.000 2.160 85 K HA -0.330 3.978 4.320 -0.019 0.000 0.206 85 K C 1.089 177.665 176.600 -0.039 0.000 1.047 85 K CA 3.846 60.097 56.287 -0.059 0.000 0.930 85 K CB 0.049 32.481 32.500 -0.113 0.000 0.720 85 K HN 0.366 8.381 8.250 -0.217 0.105 0.450 86 D N -3.800 116.567 120.400 -0.055 0.000 2.332 86 D HA -0.053 4.565 4.640 -0.036 0.000 0.244 86 D C 0.272 176.572 176.300 -0.000 0.000 1.136 86 D CA 1.292 55.273 54.000 -0.030 0.000 0.884 86 D CB -0.711 40.061 40.800 -0.047 0.000 0.906 86 D HN -0.187 8.093 8.370 -0.107 0.026 0.520 87 D N -1.394 119.016 120.400 0.017 0.000 2.740 87 D HA 0.199 4.833 4.640 -0.010 0.000 0.301 87 D C -0.623 175.679 176.300 0.004 0.000 1.408 87 D CA 0.211 54.212 54.000 0.001 0.000 0.808 87 D CB 0.438 41.224 40.800 -0.022 0.000 1.128 87 D HN -0.471 7.821 8.370 0.030 0.096 0.465 88 Q N -1.829 117.973 119.800 0.004 0.000 2.333 88 Q HA 0.201 4.543 4.340 0.002 0.000 0.365 88 Q C -1.270 174.728 176.000 -0.003 0.000 0.882 88 Q CA -1.307 54.498 55.803 0.002 0.000 1.124 88 Q CB -0.020 28.722 28.738 0.007 0.000 1.345 88 Q HN -0.217 8.053 8.270 0.001 0.000 0.409 89 L N 4.112 125.333 121.223 -0.004 0.000 2.399 89 L HA 0.098 4.435 4.340 -0.005 0.000 0.257 89 L C -2.006 174.860 176.870 -0.007 0.000 1.236 89 L CA -0.227 54.610 54.840 -0.004 0.000 1.144 89 L CB -1.539 40.518 42.059 -0.002 0.000 1.379 89 L HN -0.059 8.169 8.230 -0.003 0.000 0.414 90 I N -6.119 114.446 120.570 -0.010 0.000 2.957 90 I HA 0.694 4.975 4.170 -0.021 -0.123 0.310 90 I C 0.668 176.774 176.117 -0.018 0.000 1.063 90 I CA -3.194 58.096 61.300 -0.017 0.000 1.033 90 I CB 2.750 40.742 38.000 -0.015 0.000 1.230 90 I HN -0.371 7.782 8.210 -0.008 0.052 0.447 91 c N 0.856 119.440 118.600 -0.026 0.000 2.491 91 c HA 0.003 4.639 4.570 -0.015 -0.076 0.277 91 c C 1.296 175.376 174.090 -0.017 0.000 1.455 91 c CA 2.864 59.179 56.329 -0.022 0.000 1.758 91 c CB -1.976 40.513 42.510 -0.035 0.000 1.745 91 c HN 0.372 8.851 8.230 -0.035 -0.270 0.558 92 V N -2.610 117.294 119.914 -0.017 0.000 3.650 92 V HA -0.025 4.087 4.120 -0.013 0.000 0.271 92 V C -1.216 174.873 176.094 -0.010 0.000 1.281 92 V CA 0.395 62.687 62.300 -0.013 0.000 1.120 92 V CB 0.477 32.291 31.823 -0.015 0.000 0.856 92 V HN -0.064 8.051 8.190 -0.018 0.064 0.443 93 N N 0.992 119.686 118.700 -0.009 0.000 2.609 93 N HA 0.073 4.809 4.740 -0.007 0.000 0.234 93 N C -0.951 174.555 175.510 -0.007 0.000 1.001 93 N CA -1.058 51.988 53.050 -0.007 0.000 0.926 93 N CB -0.346 38.137 38.487 -0.006 0.000 1.130 93 N HN -0.668 7.523 8.380 -0.011 0.183 0.510 94 E N 3.841 124.037 120.200 -0.006 0.000 2.269 94 E HA -0.424 3.923 4.350 -0.005 0.000 0.223 94 E C -0.756 175.842 176.600 -0.003 0.000 1.244 94 E CA 0.948 57.345 56.400 -0.005 0.000 0.713 94 E CB -2.345 27.351 29.700 -0.007 0.000 1.178 94 E HN 0.458 8.815 8.360 -0.006 0.000 0.370 95 N N -4.064 114.635 118.700 -0.001 0.000 2.708 95 N HA -0.465 4.466 4.740 0.004 -0.188 0.249 95 N C 0.752 176.263 175.510 0.003 0.000 1.097 95 N CA 0.802 53.855 53.050 0.004 0.000 0.710 95 N CB -0.353 38.141 38.487 0.011 0.000 1.032 95 N HN 0.423 8.791 8.380 -0.003 0.010 0.551 96 G N -5.735 103.063 108.800 -0.003 0.000 2.186 96 G HA2 -0.499 3.549 3.960 -0.006 0.000 0.266 96 G HA3 -0.499 3.459 3.960 -0.004 0.000 0.266 96 G C 0.247 175.146 174.900 -0.001 0.000 0.982 96 G CA 0.792 45.890 45.100 -0.004 0.000 0.670 96 G HN 0.234 8.376 8.290 -0.005 0.145 0.533 97 G N -3.153 105.645 108.800 -0.002 0.000 2.157 97 G HA2 -0.437 3.519 3.960 -0.006 0.000 0.248 97 G HA3 -0.437 3.521 3.960 -0.004 0.000 0.248 97 G C -0.054 174.844 174.900 -0.004 0.000 0.979 97 G CA -0.014 45.083 45.100 -0.004 0.000 0.650 97 G HN -0.165 7.925 8.290 -0.002 0.199 0.529 98 c N -1.862 116.738 118.600 0.000 0.000 2.536 98 c HA -0.092 4.475 4.570 -0.004 0.000 0.396 98 c C 0.870 174.950 174.090 -0.016 0.000 1.279 98 c CA -0.171 56.157 56.329 -0.002 0.000 2.148 98 c CB 0.418 42.937 42.510 0.016 0.000 2.584 98 c HN -0.151 7.900 8.230 0.004 0.181 0.579 99 E N 4.802 124.979 120.200 -0.038 0.000 2.107 99 E HA -0.300 4.020 4.350 -0.049 0.000 0.191 99 E C -0.052 176.488 176.600 -0.099 0.000 0.982 99 E CA 2.588 58.949 56.400 -0.065 0.000 0.809 99 E CB 0.585 30.238 29.700 -0.080 0.000 0.756 99 E HN 0.423 8.659 8.360 -0.035 0.103 0.459 100 Q N -4.229 115.496 119.800 -0.126 0.000 2.243 100 Q HA 0.099 4.349 4.340 -0.149 0.000 0.167 100 Q C 0.240 176.260 176.000 0.034 0.000 0.619 100 Q CA 0.325 56.009 55.803 -0.199 0.000 0.745 100 Q CB 3.273 31.679 28.738 -0.553 0.000 1.071 100 Q HN -0.237 7.971 8.270 -0.103 0.000 0.502 101 Y N -2.253 118.030 120.300 -0.028 0.000 2.419 101 Y HA 0.195 4.734 4.550 -0.019 0.000 0.328 101 Y C -0.832 175.057 175.900 -0.018 0.000 1.162 101 Y CA -2.069 56.021 58.100 -0.016 0.000 1.174 101 Y CB 1.993 40.453 38.460 0.000 0.000 1.228 101 Y HN -0.210 7.883 8.280 -0.155 0.094 0.473 102 c N 1.494 120.176 118.600 0.137 0.000 2.626 102 c HA 0.676 5.429 4.570 0.047 -0.155 0.310 102 c C -1.062 173.018 174.090 -0.018 0.000 1.191 102 c CA -1.428 54.926 56.329 0.042 0.000 1.517 102 c CB 2.356 44.876 42.510 0.017 0.000 2.102 102 c HN 0.456 8.758 8.230 0.121 0.000 0.479 103 S N 4.587 120.242 115.700 -0.075 0.000 2.557 103 S HA 0.334 4.704 4.470 -0.166 0.000 0.291 103 S C -2.321 172.046 174.600 -0.389 0.000 1.116 103 S CA -0.563 57.508 58.200 -0.215 0.000 0.992 103 S CB 2.914 65.996 63.200 -0.198 0.000 1.028 103 S HN 0.632 8.910 8.310 -0.054 0.000 0.484 104 D N 3.833 124.016 120.400 -0.361 0.000 2.229 104 D HA 0.120 4.624 4.640 -0.228 0.000 0.249 104 D C -1.054 174.975 176.300 -0.452 0.000 1.027 104 D CA 0.151 53.977 54.000 -0.290 0.000 0.923 104 D CB 1.545 42.268 40.800 -0.129 0.000 1.174 104 D HN 0.177 8.386 8.370 -0.269 0.000 0.443 105 H N 0.828 119.900 119.070 0.002 0.000 2.768 105 H HA 0.413 4.970 4.556 0.001 0.000 0.371 105 H C 0.474 175.802 175.328 0.000 0.000 1.151 105 H CA -0.916 55.133 56.048 0.002 0.000 1.165 105 H CB 4.146 33.910 29.762 0.003 0.000 1.722 105 H HN 0.253 8.510 8.280 -0.038 0.000 0.543 106 T N -0.125 114.508 114.554 0.131 0.000 2.829 106 T HA -0.173 4.206 4.350 0.047 0.000 0.293 106 T C 1.079 175.811 174.700 0.054 0.000 0.970 106 T CA 0.861 63.000 62.100 0.066 0.000 1.168 106 T CB -0.400 68.497 68.868 0.049 0.000 0.911 106 T HN 0.419 8.751 8.240 0.153 0.000 0.535 107 G N 3.988 112.810 108.800 0.038 0.000 2.269 107 G HA2 -0.382 3.590 3.960 0.020 0.000 0.277 107 G HA3 -0.382 3.589 3.960 0.019 0.000 0.277 107 G C -0.805 174.114 174.900 0.030 0.000 1.008 107 G CA 0.520 45.636 45.100 0.026 0.000 0.774 107 G HN 0.607 8.916 8.290 0.032 0.000 0.511 108 T N -1.148 113.437 114.554 0.052 0.000 2.916 108 T HA 0.147 4.517 4.350 0.032 0.000 0.305 108 T C -1.744 173.004 174.700 0.080 0.000 1.119 108 T CA -1.568 60.563 62.100 0.051 0.000 1.008 108 T CB 1.930 70.818 68.868 0.033 0.000 1.129 108 T HN -0.700 7.532 8.240 0.072 0.051 0.480 109 K N 5.640 126.078 120.400 0.062 0.000 2.508 109 K HA -0.230 4.118 4.320 0.046 0.000 0.273 109 K C -0.006 176.667 176.600 0.121 0.000 0.964 109 K CA 1.274 57.600 56.287 0.065 0.000 0.948 109 K CB 0.894 33.421 32.500 0.045 0.000 0.917 109 K HN 0.138 8.414 8.250 0.043 0.000 0.512 110 R N 2.000 122.543 120.500 0.072 0.000 2.582 110 R HA 0.068 4.477 4.340 0.004 -0.067 0.271 110 R C -0.034 176.326 176.300 0.100 0.000 1.078 110 R CA -0.408 55.717 56.100 0.042 0.000 1.127 110 R CB 0.704 30.991 30.300 -0.023 0.000 1.038 110 R HN 0.116 8.411 8.270 0.042 0.000 0.500 111 S N -0.558 115.208 115.700 0.111 0.000 2.482 111 S HA 0.332 4.868 4.470 0.110 0.000 0.303 111 S C -0.988 173.659 174.600 0.078 0.000 1.091 111 S CA -1.397 56.887 58.200 0.141 0.000 1.057 111 S CB 2.242 65.604 63.200 0.270 0.000 1.031 111 S HN 0.437 8.636 8.310 -0.020 0.098 0.485 112 c N 3.764 122.402 118.600 0.064 0.000 2.405 112 c HA 0.638 5.421 4.570 0.058 -0.178 0.365 112 c C 0.172 174.300 174.090 0.063 0.000 1.233 112 c CA -0.181 56.180 56.329 0.053 0.000 2.230 112 c CB 0.514 43.041 42.510 0.029 0.000 2.443 112 c HN 0.717 8.984 8.230 0.061 0.000 0.556 113 R N 0.392 120.936 120.500 0.074 0.000 2.885 113 R HA 0.439 4.811 4.340 0.052 0.000 0.260 113 R C -1.659 174.623 176.300 -0.030 0.000 1.107 113 R CA -1.542 54.601 56.100 0.071 0.000 0.978 113 R CB 4.489 34.882 30.300 0.154 0.000 1.227 113 R HN 0.919 9.128 8.270 0.086 0.113 0.473 114 c N -2.066 116.501 118.600 -0.054 0.000 3.044 114 c HA 0.482 4.920 4.570 -0.401 -0.108 0.315 114 c C -0.934 173.043 174.090 -0.189 0.000 1.320 114 c CA -1.252 54.955 56.329 -0.202 0.000 1.582 114 c CB 2.852 45.330 42.510 -0.055 0.000 2.039 114 c HN 0.259 8.502 8.230 0.021 0.000 0.466 115 H N 1.642 120.501 119.070 -0.351 0.000 2.505 115 H HA 0.161 4.733 4.556 0.028 0.000 0.355 115 H C -0.660 174.753 175.328 0.143 0.000 1.179 115 H CA -0.505 55.481 56.048 -0.103 0.000 1.343 115 H CB 2.723 32.371 29.762 -0.189 0.000 1.501 115 H HN 0.707 9.172 8.280 -0.320 -0.377 0.569 116 E N 4.407 124.421 120.200 -0.311 0.000 2.529 116 E HA -0.352 3.980 4.350 -0.030 0.000 0.259 116 E C 0.139 176.816 176.600 0.129 0.000 0.966 116 E CA 1.852 58.203 56.400 -0.081 0.000 0.937 116 E CB 0.425 30.031 29.700 -0.156 0.000 0.923 116 E HN 0.343 8.159 8.360 -0.905 0.000 0.468 117 G N 3.620 112.458 108.800 0.062 0.000 2.194 117 G HA2 -0.295 3.621 3.960 -0.073 0.000 0.236 117 G HA3 -0.295 3.624 3.960 -0.067 0.000 0.236 117 G C -1.432 173.346 174.900 -0.204 0.000 0.987 117 G CA 0.009 45.074 45.100 -0.057 0.000 0.635 117 G HN 0.642 8.951 8.290 0.032 0.000 0.520 118 Y N -0.899 119.406 120.300 0.009 0.000 2.570 118 Y HA 0.867 5.591 4.550 -0.009 -0.179 0.345 118 Y C -1.227 174.662 175.900 -0.019 0.000 1.014 118 Y CA -1.898 56.197 58.100 -0.009 0.000 1.063 118 Y CB 4.613 43.063 38.460 -0.017 0.000 1.272 118 Y HN -0.404 7.930 8.280 0.221 0.078 0.477 119 S N 0.121 115.906 115.700 0.142 0.000 2.548 119 S HA 0.272 4.781 4.470 0.064 0.000 0.286 119 S C -1.574 173.063 174.600 0.062 0.000 1.098 119 S CA -1.356 56.888 58.200 0.072 0.000 0.930 119 S CB 2.918 66.140 63.200 0.036 0.000 1.070 119 S HN 0.862 9.268 8.310 0.160 0.000 0.480 120 L N 3.252 124.498 121.223 0.038 0.000 2.380 120 L HA 0.242 4.749 4.340 0.019 -0.155 0.273 120 L C -0.172 176.711 176.870 0.022 0.000 1.138 120 L CA 0.476 55.331 54.840 0.024 0.000 0.832 120 L CB 0.740 42.811 42.059 0.021 0.000 1.124 120 L HN 0.208 8.459 8.230 0.036 0.000 0.454 121 L N 4.361 125.595 121.223 0.017 0.000 2.416 121 L HA 0.205 4.554 4.340 0.015 0.000 0.263 121 L C 1.815 178.692 176.870 0.011 0.000 1.065 121 L CA -1.636 53.213 54.840 0.014 0.000 0.798 121 L CB 1.627 43.694 42.059 0.013 0.000 1.267 121 L HN 0.712 8.951 8.230 0.014 0.000 0.467 122 A N 0.946 123.772 122.820 0.009 0.000 1.909 122 A HA -0.410 3.915 4.320 0.007 0.000 0.221 122 A C 0.187 177.776 177.584 0.007 0.000 1.223 122 A CA 3.029 55.071 52.037 0.007 0.000 0.658 122 A CB -0.939 18.065 19.000 0.005 0.000 0.831 122 A HN 0.320 8.475 8.150 0.009 0.000 0.462 123 D N -5.873 114.530 120.400 0.006 0.000 2.315 123 D HA -0.229 4.414 4.640 0.005 0.000 0.211 123 D C 1.013 177.317 176.300 0.007 0.000 0.977 123 D CA 0.234 54.237 54.000 0.005 0.000 0.894 123 D CB -0.780 40.022 40.800 0.003 0.000 0.910 123 D HN -0.300 8.074 8.370 0.006 0.000 0.490 124 G N -1.871 106.934 108.800 0.009 0.000 2.205 124 G HA2 -0.347 3.623 3.960 0.015 0.000 0.261 124 G HA3 -0.347 3.622 3.960 0.014 0.000 0.261 124 G C -0.535 174.372 174.900 0.011 0.000 0.980 124 G CA 1.158 46.266 45.100 0.013 0.000 0.632 124 G HN 0.184 8.288 8.290 0.009 0.191 0.533 125 V N -7.023 112.894 119.914 0.005 0.000 3.090 125 V HA 0.422 4.543 4.120 0.002 0.000 0.237 125 V C 0.002 176.088 176.094 -0.014 0.000 1.209 125 V CA -0.038 62.261 62.300 -0.002 0.000 1.209 125 V CB 1.456 33.278 31.823 -0.002 0.000 0.971 125 V HN -0.359 8.044 8.190 0.004 -0.211 0.477 126 S N 1.725 117.419 115.700 -0.011 0.000 2.592 126 S HA 0.014 4.590 4.470 -0.029 -0.124 0.271 126 S C -1.087 173.508 174.600 -0.008 0.000 1.326 126 S CA 1.385 59.577 58.200 -0.014 0.000 1.024 126 S CB 0.934 64.132 63.200 -0.003 0.000 0.921 126 S HN -0.442 8.169 8.310 -0.004 -0.304 0.527 127 c N 0.414 119.008 118.600 -0.010 0.000 2.707 127 c HA 0.894 5.688 4.570 0.044 -0.198 0.313 127 c C -0.428 173.738 174.090 0.125 0.000 1.209 127 c CA -0.977 55.373 56.329 0.036 0.000 1.635 127 c CB 3.543 46.025 42.510 -0.047 0.000 2.206 127 c HN -0.158 8.403 8.230 -0.025 -0.345 0.485 128 T N 2.056 116.714 114.554 0.174 0.000 2.907 128 T HA 0.544 4.989 4.350 0.159 0.000 0.292 128 T C -2.574 172.202 174.700 0.125 0.000 1.043 128 T CA -3.021 59.164 62.100 0.142 0.000 1.003 128 T CB 2.714 71.613 68.868 0.051 0.000 1.084 128 T HN 0.616 8.950 8.240 0.155 0.000 0.483 129 P HA 0.661 4.839 4.420 -0.693 -0.174 0.282 129 P C -0.865 176.317 177.300 -0.197 0.000 1.249 129 P CA -0.923 61.949 63.100 -0.381 0.000 0.806 129 P CB 1.054 32.490 31.700 -0.440 0.000 0.984 130 T N -0.997 113.436 114.554 -0.200 0.000 3.132 130 T HA 0.211 4.508 4.350 -0.089 0.000 0.274 130 T C -0.145 174.485 174.700 -0.116 0.000 1.011 130 T CA -0.678 61.356 62.100 -0.111 0.000 0.899 130 T CB -0.108 68.721 68.868 -0.066 0.000 1.089 130 T HN 0.774 8.734 8.240 -0.275 0.115 0.543 131 V N -2.473 117.343 119.914 -0.163 0.000 3.164 131 V HA 0.486 4.548 4.120 -0.098 0.000 0.313 131 V C -0.197 175.795 176.094 -0.169 0.000 1.188 131 V CA -2.424 59.797 62.300 -0.132 0.000 1.058 131 V CB 2.616 34.375 31.823 -0.108 0.000 1.110 131 V HN -0.644 7.331 8.190 -0.228 0.078 0.453 132 E N -0.985 119.116 120.200 -0.164 0.000 2.033 132 E HA -0.179 3.977 4.350 -0.325 0.000 0.189 132 E C -0.600 175.688 176.600 -0.521 0.000 0.979 132 E CA 1.870 58.067 56.400 -0.338 0.000 0.802 132 E CB 0.351 29.841 29.700 -0.350 0.000 0.763 132 E HN 0.150 8.450 8.360 -0.099 0.000 0.449 133 Y N -0.420 119.848 120.300 -0.052 0.000 2.960 133 Y HA 0.189 4.716 4.550 -0.038 0.000 0.343 133 Y C -2.395 173.472 175.900 -0.056 0.000 1.106 133 Y CA -3.186 54.889 58.100 -0.041 0.000 1.221 133 Y CB 0.368 38.816 38.460 -0.020 0.000 1.232 133 Y HN -0.591 7.684 8.280 -0.010 0.000 0.577 134 P HA 0.062 4.413 4.420 -0.115 0.000 0.271 134 P C -0.497 176.842 177.300 0.064 0.000 1.216 134 P CA -0.450 62.578 63.100 -0.119 0.000 0.771 134 P CB 1.085 32.513 31.700 -0.454 0.000 0.864 135 C N -0.700 118.678 119.300 0.132 0.000 2.775 135 C HA -0.183 4.339 4.460 0.103 0.000 0.391 135 C C 1.819 176.895 174.990 0.143 0.000 1.295 135 C CA -0.450 58.646 59.018 0.130 0.000 2.119 135 C CB 0.103 27.905 27.740 0.104 0.000 2.705 135 C HN 0.303 8.618 8.230 0.142 0.000 0.710 136 G N -0.143 108.700 108.800 0.071 0.000 2.233 136 G HA2 -0.313 3.662 3.960 0.025 0.000 0.270 136 G HA3 -0.313 3.657 3.960 0.017 0.000 0.270 136 G C -1.081 173.862 174.900 0.071 0.000 1.011 136 G CA 0.943 46.071 45.100 0.046 0.000 0.762 136 G HN 0.518 8.841 8.290 0.054 0.000 0.511 137 K N -1.273 119.183 120.400 0.094 0.000 2.316 137 K HA 0.303 4.668 4.320 0.075 0.000 0.251 137 K C -1.361 175.286 176.600 0.078 0.000 0.934 137 K CA -1.440 54.901 56.287 0.089 0.000 0.802 137 K CB 2.703 35.266 32.500 0.104 0.000 1.171 137 K HN -0.724 7.540 8.250 0.099 0.045 0.426 138 I N 4.077 124.685 120.570 0.063 0.000 2.388 138 I HA 0.419 4.626 4.170 0.061 0.000 0.281 138 I C -0.780 175.376 176.117 0.064 0.000 1.046 138 I CA -3.117 58.217 61.300 0.057 0.000 1.187 138 I CB 0.125 38.147 38.000 0.036 0.000 1.351 138 I HN 0.438 8.681 8.210 0.054 0.000 0.472 139 P HA -0.255 4.212 4.420 0.078 0.000 0.216 139 P C 1.128 178.466 177.300 0.065 0.000 1.153 139 P CA 2.628 65.789 63.100 0.102 0.000 0.858 139 P CB 0.063 31.886 31.700 0.205 0.000 0.789 140 I N -10.430 110.173 120.570 0.055 0.000 3.176 140 I HA -0.104 4.088 4.170 0.037 0.000 0.275 140 I C -0.432 175.701 176.117 0.027 0.000 1.298 140 I CA 2.040 63.361 61.300 0.037 0.000 1.445 140 I CB -0.470 37.547 38.000 0.029 0.000 1.075 140 I HN -0.311 7.932 8.210 0.056 0.000 0.482 141 L N -0.189 121.051 121.223 0.028 0.000 3.154 141 L HA 0.299 4.649 4.340 0.017 0.000 0.266 141 L C -1.044 175.838 176.870 0.020 0.000 1.300 141 L CA -0.518 54.334 54.840 0.021 0.000 1.028 141 L CB -0.249 41.822 42.059 0.020 0.000 1.412 141 L HN -0.303 7.762 8.230 0.035 0.186 0.564 142 E N 0.000 120.212 120.200 0.019 0.000 2.725 142 E HA 0.000 4.357 4.350 0.012 0.000 0.291 142 E CA 0.000 56.408 56.400 0.013 0.000 0.976 142 E CB 0.000 29.708 29.700 0.013 0.000 0.812 142 E HN 0.000 8.290 8.360 0.021 0.083 0.440