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 1b4b_1_C DATA FIRST_RESID 79 DATA SEQUENCE ALVDVFIKLD GTGNLLVLRT LPGNAHAIGV LLDNLDWDEI VGTICGDDTC DATA SEQUENCE LIICRTPKDA KKVSNQLLSM L 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 79 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 79 A C 0.000 177.595 177.584 0.018 0.000 0.000 79 A CA 0.000 52.041 52.037 0.006 0.000 0.000 79 A CB 0.000 19.006 19.000 0.010 0.000 0.000 80 L N -0.262 120.968 121.223 0.012 0.000 2.034 80 L HA -0.215 4.125 4.340 -0.000 0.000 0.217 80 L C 2.412 179.326 176.870 0.074 0.000 1.077 80 L CA 2.563 57.426 54.840 0.038 0.000 0.769 80 L CB -0.196 41.860 42.059 -0.005 0.000 0.890 80 L HN 0.481 8.711 8.230 -0.000 0.000 0.435 81 V N -0.116 119.810 119.914 0.020 0.000 2.720 81 V HA -0.275 3.845 4.120 -0.000 0.000 0.256 81 V C 1.816 177.961 176.094 0.086 0.000 1.082 81 V CA 2.217 64.540 62.300 0.038 0.000 1.101 81 V CB -0.476 31.342 31.823 -0.009 0.000 0.693 81 V HN 0.516 8.706 8.190 -0.000 0.000 0.479 82 D N -0.044 120.395 120.400 0.064 0.000 2.317 82 D HA -0.037 4.603 4.640 -0.000 0.000 0.211 82 D C 1.686 178.026 176.300 0.067 0.000 0.966 82 D CA 1.739 55.773 54.000 0.056 0.000 0.876 82 D CB 0.508 41.329 40.800 0.035 0.000 0.927 82 D HN 0.655 9.025 8.370 -0.000 0.000 0.519 83 V N -2.681 117.289 119.914 0.092 0.000 3.485 83 V HA 0.250 4.370 4.120 -0.000 0.000 0.280 83 V C 0.518 176.673 176.094 0.101 0.000 1.495 83 V CA -0.673 61.672 62.300 0.076 0.000 1.018 83 V CB -0.635 31.220 31.823 0.052 0.000 0.818 83 V HN -0.119 8.071 8.190 -0.000 0.000 0.436 84 F N 1.382 121.331 119.950 -0.002 0.000 2.602 84 F HA 0.387 4.914 4.527 -0.000 0.000 0.367 84 F C 0.979 176.779 175.800 0.001 0.000 1.126 84 F CA 0.845 58.844 58.000 -0.001 0.000 1.321 84 F CB 0.676 39.677 39.000 0.002 0.000 1.094 84 F HN -0.016 8.284 8.300 -0.000 0.000 0.594 85 I N 2.448 122.566 120.570 -0.753 0.000 4.228 85 I HA 0.148 4.318 4.170 -0.000 0.000 0.298 85 I C -0.174 175.489 176.117 -0.756 0.000 1.206 85 I CA -0.096 60.892 61.300 -0.521 0.000 1.322 85 I CB 0.427 38.261 38.000 -0.276 0.000 1.411 85 I HN 0.464 8.674 8.210 -0.000 0.000 0.454 86 K N 1.303 121.070 120.400 -1.054 0.000 2.610 86 K HA 0.415 4.735 4.320 -0.000 0.000 0.278 86 K C -2.122 174.206 176.600 -0.453 0.000 0.964 86 K CA -0.514 55.385 56.287 -0.647 0.000 0.859 86 K CB 2.853 35.192 32.500 -0.269 0.000 1.434 86 K HN -0.081 8.169 8.250 -0.000 0.000 0.410 87 L N 3.431 124.618 121.223 -0.060 0.000 2.406 87 L HA 0.418 4.758 4.340 -0.000 0.000 0.270 87 L C -1.228 175.686 176.870 0.073 0.000 0.982 87 L CA -0.453 54.451 54.840 0.106 0.000 0.843 87 L CB 1.454 43.722 42.059 0.347 0.000 1.225 87 L HN 0.732 8.962 8.230 -0.000 0.000 0.412 88 D N 1.994 122.414 120.400 0.033 0.000 2.621 88 D HA 0.880 5.520 4.640 -0.000 0.000 0.255 88 D C -0.413 175.905 176.300 0.031 0.000 1.122 88 D CA -0.070 53.946 54.000 0.026 0.000 1.096 88 D CB 2.798 43.599 40.800 0.003 0.000 1.282 88 D HN 0.673 9.043 8.370 -0.000 0.000 0.619 89 G N -1.100 107.714 108.800 0.024 0.000 2.489 89 G HA2 0.524 4.484 3.960 -0.000 0.000 0.291 89 G HA3 0.524 4.484 3.960 -0.000 0.000 0.291 89 G C -1.808 173.103 174.900 0.018 0.000 1.487 89 G CA -0.599 44.515 45.100 0.024 0.000 0.795 89 G HN 0.462 8.752 8.290 -0.000 0.000 0.513 90 T N -0.470 114.093 114.554 0.016 0.000 3.172 90 T HA 0.692 5.042 4.350 -0.000 0.000 0.320 90 T C 0.875 175.583 174.700 0.013 0.000 1.085 90 T CA 0.541 62.649 62.100 0.013 0.000 1.052 90 T CB 1.104 69.978 68.868 0.009 0.000 1.107 90 T HN 2.515 10.755 8.240 -0.000 0.000 0.458 91 G N 4.080 112.887 108.800 0.012 0.000 2.634 91 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.309 91 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.309 91 G C 0.759 175.669 174.900 0.015 0.000 1.265 91 G CA 0.599 45.706 45.100 0.012 0.000 0.998 91 G HN 1.202 9.492 8.290 -0.000 0.000 0.551 92 N N 1.171 119.880 118.700 0.016 0.000 2.370 92 N HA 0.151 4.891 4.740 -0.000 0.000 0.198 92 N C 0.573 176.097 175.510 0.024 0.000 1.156 92 N CA 0.402 53.464 53.050 0.020 0.000 0.839 92 N CB -0.111 38.387 38.487 0.018 0.000 0.989 92 N HN 0.631 9.011 8.380 -0.000 0.000 0.468 93 L N 0.767 122.002 121.223 0.021 0.000 2.329 93 L HA 0.523 4.863 4.340 -0.000 0.000 0.279 93 L C -0.316 176.570 176.870 0.025 0.000 1.014 93 L CA -0.801 54.052 54.840 0.021 0.000 0.814 93 L CB 1.935 44.002 42.059 0.014 0.000 1.257 93 L HN -0.115 8.115 8.230 -0.000 0.000 0.424 94 L N 3.473 124.713 121.223 0.030 0.000 2.365 94 L HA 0.594 4.934 4.340 -0.000 0.000 0.273 94 L C -0.747 176.138 176.870 0.024 0.000 1.000 94 L CA -0.872 53.990 54.840 0.037 0.000 0.819 94 L CB 2.553 44.646 42.059 0.057 0.000 1.284 94 L HN 0.259 8.489 8.230 -0.000 0.000 0.418 95 V N 4.545 124.471 119.914 0.019 0.000 2.326 95 V HA 0.340 4.460 4.120 -0.000 0.000 0.281 95 V C -0.171 175.922 176.094 -0.002 0.000 1.015 95 V CA -0.328 61.973 62.300 0.001 0.000 0.823 95 V CB 1.887 33.705 31.823 -0.009 0.000 1.009 95 V HN 0.513 8.703 8.190 -0.000 0.000 0.436 96 L N 5.489 126.710 121.223 -0.003 0.000 2.257 96 L HA 0.635 4.975 4.340 -0.000 0.000 0.290 96 L C 0.179 177.009 176.870 -0.066 0.000 1.044 96 L CA -0.554 54.280 54.840 -0.010 0.000 0.810 96 L CB 1.009 43.093 42.059 0.043 0.000 1.193 96 L HN 0.624 8.854 8.230 -0.000 0.000 0.425 97 R N 3.195 123.610 120.500 -0.142 0.000 2.312 97 R HA 0.565 4.905 4.340 -0.000 0.000 0.311 97 R C -0.453 175.733 176.300 -0.190 0.000 1.004 97 R CA -0.158 55.852 56.100 -0.151 0.000 0.902 97 R CB 1.334 31.536 30.300 -0.163 0.000 1.073 97 R HN 0.695 8.965 8.270 -0.000 0.000 0.457 98 T N 0.879 115.367 114.554 -0.110 0.000 2.858 98 T HA 0.494 4.844 4.350 -0.000 0.000 0.285 98 T C 0.079 174.745 174.700 -0.057 0.000 1.052 98 T CA -0.946 61.106 62.100 -0.079 0.000 1.009 98 T CB 0.582 69.434 68.868 -0.026 0.000 1.241 98 T HN 0.376 8.616 8.240 -0.000 0.000 0.542 99 L N 1.633 122.839 121.223 -0.029 0.000 2.473 99 L HA 0.325 4.665 4.340 -0.000 0.000 0.268 99 L C -2.054 174.809 176.870 -0.011 0.000 1.215 99 L CA -1.988 52.841 54.840 -0.018 0.000 0.823 99 L CB 0.044 42.102 42.059 -0.002 0.000 1.099 99 L HN 0.537 8.767 8.230 -0.000 0.000 0.483 100 P HA -0.022 4.398 4.420 -0.000 0.000 0.262 100 P C 0.643 177.947 177.300 0.007 0.000 1.182 100 P CA 0.900 63.998 63.100 -0.003 0.000 0.761 100 P CB 0.508 32.206 31.700 -0.003 0.000 0.795 101 G N 3.116 111.924 108.800 0.015 0.000 2.189 101 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.267 101 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.267 101 G C 0.762 175.684 174.900 0.037 0.000 0.975 101 G CA -0.014 45.102 45.100 0.027 0.000 0.644 101 G HN 0.629 8.919 8.290 -0.000 0.000 0.537 102 N N 0.108 118.825 118.700 0.028 0.000 2.203 102 N HA 0.335 5.075 4.740 -0.000 0.000 0.207 102 N C 2.236 177.764 175.510 0.030 0.000 1.130 102 N CA 0.620 53.689 53.050 0.032 0.000 0.861 102 N CB 0.308 38.808 38.487 0.022 0.000 1.005 102 N HN 0.506 8.886 8.380 -0.000 0.000 0.507 103 A N 0.974 123.808 122.820 0.024 0.000 1.883 103 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 103 A C 1.707 179.260 177.584 -0.051 0.000 1.186 103 A CA 1.431 53.454 52.037 -0.024 0.000 0.624 103 A CB -0.803 18.167 19.000 -0.051 0.000 0.822 103 A HN 0.280 8.430 8.150 -0.000 0.000 0.444 104 H N -0.697 118.368 119.070 -0.010 0.000 2.456 104 H HA 0.111 4.667 4.556 0.000 0.000 0.296 104 H C 2.318 177.638 175.328 -0.013 0.000 1.079 104 H CA 1.200 57.241 56.048 -0.012 0.000 1.322 104 H CB -0.018 29.737 29.762 -0.011 0.000 1.388 104 H HN 0.536 8.816 8.280 -0.000 0.000 0.538 105 A N 0.255 123.130 122.820 0.091 0.000 1.898 105 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 105 A C 2.191 179.784 177.584 0.015 0.000 1.181 105 A CA 1.378 53.443 52.037 0.047 0.000 0.620 105 A CB -0.421 18.601 19.000 0.037 0.000 0.819 105 A HN 0.369 8.519 8.150 -0.000 0.000 0.442 106 I N -0.506 120.065 120.570 0.002 0.000 2.716 106 I HA -0.048 4.122 4.170 -0.000 0.000 0.259 106 I C 2.530 178.619 176.117 -0.048 0.000 1.172 106 I CA 0.737 62.026 61.300 -0.018 0.000 1.478 106 I CB -0.244 37.755 38.000 -0.001 0.000 1.104 106 I HN 0.361 8.571 8.210 -0.000 0.000 0.439 107 G N 0.485 109.248 108.800 -0.061 0.000 2.432 107 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.219 107 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.219 107 G C 1.693 176.559 174.900 -0.058 0.000 1.135 107 G CA 0.756 45.802 45.100 -0.090 0.000 0.767 107 G HN 0.232 8.522 8.290 -0.000 0.000 0.550 108 V N 0.826 120.726 119.914 -0.023 0.000 2.358 108 V HA -0.124 3.996 4.120 -0.000 0.000 0.246 108 V C 2.675 178.738 176.094 -0.052 0.000 1.047 108 V CA 1.707 63.996 62.300 -0.017 0.000 1.035 108 V CB -0.359 31.467 31.823 0.006 0.000 0.658 108 V HN 0.450 8.640 8.190 -0.000 0.000 0.452 109 L N -0.363 120.823 121.223 -0.063 0.000 1.989 109 L HA -0.186 4.154 4.340 -0.000 0.000 0.211 109 L C 2.295 179.066 176.870 -0.165 0.000 1.071 109 L CA 1.948 56.730 54.840 -0.098 0.000 0.749 109 L CB -0.333 41.675 42.059 -0.085 0.000 0.890 109 L HN 0.206 8.436 8.230 -0.000 0.000 0.431 110 L N -0.181 120.941 121.223 -0.168 0.000 2.012 110 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 110 L C 2.317 179.059 176.870 -0.213 0.000 1.073 110 L CA 1.465 56.165 54.840 -0.233 0.000 0.748 110 L CB -0.987 40.976 42.059 -0.160 0.000 0.891 110 L HN 0.305 8.535 8.230 -0.000 0.000 0.431 111 D N -0.068 120.254 120.400 -0.130 0.000 2.178 111 D HA -0.158 4.482 4.640 -0.000 0.000 0.201 111 D C 1.833 178.075 176.300 -0.097 0.000 0.980 111 D CA 1.121 55.066 54.000 -0.093 0.000 0.842 111 D CB -0.331 40.437 40.800 -0.053 0.000 0.948 111 D HN 0.424 8.794 8.370 -0.000 0.000 0.472 112 N N -0.423 118.210 118.700 -0.112 0.000 2.457 112 N HA -0.055 4.685 4.740 -0.000 0.000 0.180 112 N C 1.287 176.719 175.510 -0.130 0.000 1.050 112 N CA -0.155 52.838 53.050 -0.095 0.000 0.906 112 N CB 0.254 38.695 38.487 -0.077 0.000 0.968 112 N HN -0.022 8.358 8.380 -0.000 0.000 0.445 113 L N 1.066 122.142 121.223 -0.246 0.000 2.109 113 L HA -0.055 4.285 4.340 -0.000 0.000 0.207 113 L C 0.341 177.087 176.870 -0.207 0.000 1.086 113 L CA 1.243 55.855 54.840 -0.380 0.000 0.760 113 L CB -0.736 40.750 42.059 -0.954 0.000 0.910 113 L HN 0.165 8.395 8.230 -0.000 0.000 0.437 114 D N -1.403 118.909 120.400 -0.147 0.000 2.697 114 D HA -0.252 4.388 4.640 -0.000 0.000 0.235 114 D C -0.681 175.709 176.300 0.150 0.000 1.167 114 D CA 0.172 54.171 54.000 -0.002 0.000 0.656 114 D CB -0.710 40.102 40.800 0.020 0.000 1.025 114 D HN 0.075 8.445 8.370 -0.000 0.000 0.419 115 W N 0.800 122.101 121.300 0.001 0.000 2.216 115 W HA 0.223 4.883 4.660 0.000 0.000 0.326 115 W C 1.579 178.098 176.519 0.000 0.000 1.319 115 W CA -0.727 56.618 57.345 -0.000 0.000 1.213 115 W CB 0.314 29.773 29.460 -0.000 0.000 1.171 115 W HN 0.051 8.231 8.180 -0.000 0.000 0.557 116 D N 1.726 122.253 120.400 0.212 0.000 2.221 116 D HA -0.182 4.458 4.640 -0.000 0.000 0.204 116 D C 1.528 177.887 176.300 0.098 0.000 0.982 116 D CA 1.501 55.567 54.000 0.110 0.000 0.857 116 D CB 0.111 40.944 40.800 0.054 0.000 0.934 116 D HN 0.459 8.829 8.370 -0.000 0.000 0.475 117 E N -0.057 120.214 120.200 0.118 0.000 2.208 117 E HA 0.048 4.398 4.350 -0.000 0.000 0.193 117 E C 0.591 177.260 176.600 0.116 0.000 0.988 117 E CA 0.251 56.707 56.400 0.093 0.000 0.828 117 E CB 0.182 29.922 29.700 0.068 0.000 0.763 117 E HN 0.332 8.692 8.360 -0.000 0.000 0.478 118 I N 1.084 121.752 120.570 0.162 0.000 2.312 118 I HA -0.004 4.166 4.170 -0.000 0.000 0.291 118 I C 0.936 177.096 176.117 0.072 0.000 1.031 118 I CA -0.343 61.026 61.300 0.115 0.000 1.293 118 I CB 1.495 39.566 38.000 0.117 0.000 1.403 118 I HN -0.119 8.091 8.210 -0.000 0.000 0.484 119 V N 5.781 125.725 119.914 0.050 0.000 2.453 119 V HA 0.096 4.216 4.120 -0.000 0.000 0.247 119 V C 1.088 177.196 176.094 0.024 0.000 1.048 119 V CA 1.361 63.682 62.300 0.034 0.000 1.049 119 V CB -0.589 31.250 31.823 0.027 0.000 0.672 119 V HN 0.978 9.168 8.190 -0.000 0.000 0.457 120 G N -1.795 107.016 108.800 0.018 0.000 2.356 120 G HA2 0.508 4.468 3.960 -0.000 0.000 0.294 120 G HA3 0.508 4.468 3.960 -0.000 0.000 0.294 120 G C -1.334 173.562 174.900 -0.005 0.000 1.423 120 G CA -0.216 44.886 45.100 0.004 0.000 0.806 120 G HN -0.073 8.217 8.290 -0.000 0.000 0.527 121 T N 0.554 115.095 114.554 -0.021 0.000 2.900 121 T HA 0.685 5.035 4.350 -0.000 0.000 0.295 121 T C -0.778 173.893 174.700 -0.049 0.000 1.044 121 T CA -0.435 61.642 62.100 -0.037 0.000 0.995 121 T CB 1.411 70.246 68.868 -0.056 0.000 1.072 121 T HN 0.450 8.690 8.240 -0.000 0.000 0.473 122 I N 1.930 122.463 120.570 -0.062 0.000 2.499 122 I HA 0.401 4.571 4.170 -0.000 0.000 0.288 122 I C -0.607 175.435 176.117 -0.126 0.000 1.048 122 I CA -0.474 60.781 61.300 -0.074 0.000 1.062 122 I CB 1.712 39.689 38.000 -0.038 0.000 1.238 122 I HN 0.659 8.869 8.210 -0.000 0.000 0.426 123 C N 4.561 123.718 119.300 -0.237 0.000 2.411 123 C HA 0.804 5.264 4.460 -0.000 0.000 0.330 123 C C 1.138 176.000 174.990 -0.214 0.000 1.224 123 C CA -0.281 58.538 59.018 -0.332 0.000 1.770 123 C CB 1.085 28.410 27.740 -0.692 0.000 2.297 123 C HN 1.016 9.246 8.230 -0.000 0.000 0.507 124 G N 1.028 109.772 108.800 -0.092 0.000 3.441 124 G HA2 0.231 4.191 3.960 -0.000 0.000 0.195 124 G HA3 0.231 4.191 3.960 -0.000 0.000 0.195 124 G C 0.409 175.345 174.900 0.059 0.000 1.633 124 G CA 0.522 45.629 45.100 0.012 0.000 0.895 124 G HN 0.650 8.940 8.290 -0.000 0.000 0.654 125 D N -1.002 119.421 120.400 0.039 0.000 2.369 125 D HA 0.037 4.677 4.640 -0.000 0.000 0.231 125 D C 1.158 177.471 176.300 0.022 0.000 0.967 125 D CA 1.285 55.313 54.000 0.047 0.000 0.905 125 D CB 0.340 41.158 40.800 0.029 0.000 1.044 125 D HN 0.285 8.655 8.370 -0.000 0.000 0.487 126 D N -1.456 118.943 120.400 -0.003 0.000 2.556 126 D HA 0.144 4.784 4.640 -0.000 0.000 0.237 126 D C -0.610 175.668 176.300 -0.037 0.000 1.296 126 D CA -0.091 53.898 54.000 -0.019 0.000 0.807 126 D CB 0.265 41.051 40.800 -0.022 0.000 1.084 126 D HN -0.088 8.282 8.370 -0.000 0.000 0.510 127 T N 0.106 114.637 114.554 -0.038 0.000 2.886 127 T HA 0.503 4.853 4.350 -0.000 0.000 0.292 127 T C -0.999 173.665 174.700 -0.060 0.000 1.012 127 T CA -0.475 61.597 62.100 -0.047 0.000 0.982 127 T CB 1.742 70.587 68.868 -0.038 0.000 1.018 127 T HN 0.106 8.346 8.240 -0.000 0.000 0.451 128 C N 3.470 122.736 119.300 -0.057 0.000 2.319 128 C HA 0.655 5.115 4.460 -0.000 0.000 0.323 128 C C -0.104 174.862 174.990 -0.041 0.000 1.277 128 C CA -0.921 58.057 59.018 -0.066 0.000 1.517 128 C CB 0.030 27.734 27.740 -0.061 0.000 2.206 128 C HN 0.842 9.072 8.230 -0.000 0.000 0.486 129 L N 5.584 126.782 121.223 -0.043 0.000 2.257 129 L HA 0.605 4.945 4.340 -0.000 0.000 0.290 129 L C -0.469 176.392 176.870 -0.017 0.000 1.044 129 L CA 0.152 54.978 54.840 -0.023 0.000 0.810 129 L CB 0.172 42.219 42.059 -0.020 0.000 1.193 129 L HN 0.602 8.832 8.230 -0.000 0.000 0.425 130 I N 6.690 127.260 120.570 0.001 0.000 2.306 130 I HA 0.250 4.420 4.170 -0.000 0.000 0.288 130 I C -0.487 175.643 176.117 0.022 0.000 1.036 130 I CA -0.452 60.855 61.300 0.012 0.000 1.221 130 I CB 0.843 38.862 38.000 0.031 0.000 1.385 130 I HN 0.488 8.698 8.210 -0.000 0.000 0.472 131 I N 6.450 127.030 120.570 0.017 0.000 2.322 131 I HA 0.143 4.313 4.170 -0.000 0.000 0.292 131 I C 0.119 176.256 176.117 0.033 0.000 1.060 131 I CA 0.350 61.663 61.300 0.021 0.000 1.309 131 I CB 0.314 38.322 38.000 0.014 0.000 1.415 131 I HN 0.559 8.769 8.210 -0.000 0.000 0.492 132 C N 5.672 124.994 119.300 0.038 0.000 2.358 132 C HA 0.381 4.841 4.460 -0.000 0.000 0.354 132 C C 2.085 177.096 174.990 0.034 0.000 1.183 132 C CA -0.763 58.282 59.018 0.046 0.000 2.150 132 C CB 1.685 29.457 27.740 0.054 0.000 2.361 132 C HN 0.787 9.017 8.230 -0.000 0.000 0.535 133 R N 0.790 121.310 120.500 0.034 0.000 2.083 133 R HA -0.053 4.287 4.340 -0.000 0.000 0.237 133 R C 0.862 177.173 176.300 0.018 0.000 1.137 133 R CA 1.786 57.901 56.100 0.024 0.000 0.951 133 R CB -0.789 29.524 30.300 0.023 0.000 0.851 133 R HN 0.923 9.193 8.270 -0.000 0.000 0.434 134 T N -3.851 110.714 114.554 0.018 0.000 2.841 134 T HA 0.307 4.657 4.350 -0.000 0.000 0.296 134 T C -2.539 172.169 174.700 0.014 0.000 1.166 134 T CA -1.910 60.198 62.100 0.013 0.000 1.007 134 T CB 2.653 71.526 68.868 0.008 0.000 1.253 134 T HN -0.277 7.963 8.240 -0.000 0.000 0.511 135 P HA 0.011 4.431 4.420 -0.000 0.000 0.218 135 P C 1.356 178.662 177.300 0.010 0.000 1.149 135 P CA 0.925 64.032 63.100 0.012 0.000 0.817 135 P CB 0.128 31.834 31.700 0.009 0.000 0.785 136 K N -0.114 120.289 120.400 0.005 0.000 2.057 136 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 136 K C 1.463 178.061 176.600 -0.003 0.000 1.050 136 K CA 1.574 57.860 56.287 -0.001 0.000 0.935 136 K CB -0.444 32.053 32.500 -0.006 0.000 0.715 136 K HN -0.081 8.169 8.250 -0.000 0.000 0.439 137 D N 0.386 120.788 120.400 0.002 0.000 2.178 137 D HA -0.084 4.556 4.640 -0.000 0.000 0.202 137 D C 1.711 178.024 176.300 0.022 0.000 0.974 137 D CA 1.149 55.151 54.000 0.005 0.000 0.841 137 D CB -0.116 40.694 40.800 0.016 0.000 0.953 137 D HN 0.372 8.742 8.370 -0.000 0.000 0.478 138 A N 1.405 124.242 122.820 0.028 0.000 1.877 138 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 138 A C 2.032 179.639 177.584 0.038 0.000 1.186 138 A CA 1.261 53.323 52.037 0.042 0.000 0.620 138 A CB -0.291 18.730 19.000 0.035 0.000 0.822 138 A HN 0.100 8.250 8.150 -0.000 0.000 0.443 139 K N -0.204 120.208 120.400 0.021 0.000 2.063 139 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 139 K C 2.130 178.732 176.600 0.004 0.000 1.048 139 K CA 1.706 58.002 56.287 0.014 0.000 0.928 139 K CB -0.222 32.281 32.500 0.004 0.000 0.713 139 K HN 0.494 8.744 8.250 -0.000 0.000 0.442 140 K N 1.307 121.699 120.400 -0.015 0.000 2.002 140 K HA -0.114 4.206 4.320 -0.000 0.000 0.209 140 K C 2.068 178.636 176.600 -0.054 0.000 1.048 140 K CA 1.064 57.318 56.287 -0.056 0.000 0.930 140 K CB -0.066 32.382 32.500 -0.087 0.000 0.714 140 K HN -0.116 8.134 8.250 -0.000 0.000 0.438 141 V N 0.636 120.558 119.914 0.013 0.000 2.332 141 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 141 V C 2.388 178.583 176.094 0.168 0.000 1.055 141 V CA 2.112 64.500 62.300 0.146 0.000 1.038 141 V CB -0.626 31.340 31.823 0.238 0.000 0.651 141 V HN 0.511 8.701 8.190 -0.000 0.000 0.450 142 S N 0.182 115.944 115.700 0.103 0.000 2.370 142 S HA -0.275 4.195 4.470 -0.000 0.000 0.226 142 S C 1.810 176.452 174.600 0.069 0.000 1.033 142 S CA 2.430 60.687 58.200 0.095 0.000 1.011 142 S CB -0.605 62.637 63.200 0.070 0.000 0.852 142 S HN 0.765 9.075 8.310 -0.000 0.000 0.457 143 N N 0.142 118.861 118.700 0.032 0.000 2.142 143 N HA -0.099 4.641 4.740 -0.000 0.000 0.186 143 N C 2.120 177.634 175.510 0.007 0.000 1.023 143 N CA 1.427 54.480 53.050 0.005 0.000 0.852 143 N CB -0.170 38.304 38.487 -0.022 0.000 0.998 143 N HN 0.514 8.894 8.380 -0.000 0.000 0.424 144 Q N 0.530 120.333 119.800 0.005 0.000 2.124 144 Q HA -0.050 4.290 4.340 -0.000 0.000 0.202 144 Q C 2.028 178.137 176.000 0.182 0.000 0.977 144 Q CA 0.876 56.703 55.803 0.040 0.000 0.850 144 Q CB 0.033 28.669 28.738 -0.171 0.000 0.901 144 Q HN 0.414 8.684 8.270 -0.000 0.000 0.429 145 L N -0.037 121.309 121.223 0.204 0.000 2.027 145 L HA -0.170 4.170 4.340 -0.000 0.000 0.206 145 L C 2.160 179.004 176.870 -0.043 0.000 1.074 145 L CA 0.969 55.883 54.840 0.122 0.000 0.745 145 L CB -0.414 41.724 42.059 0.132 0.000 0.898 145 L HN 0.279 8.509 8.230 -0.000 0.000 0.433 146 L N -0.341 120.848 121.223 -0.056 0.000 2.275 146 L HA -0.143 4.197 4.340 -0.000 0.000 0.215 146 L C 2.759 179.557 176.870 -0.119 0.000 1.119 146 L CA 1.134 55.884 54.840 -0.150 0.000 0.790 146 L CB -0.533 41.488 42.059 -0.064 0.000 0.919 146 L HN 0.352 8.582 8.230 -0.000 0.000 0.443 147 S N -0.079 115.590 115.700 -0.052 0.000 2.481 147 S HA -0.081 4.389 4.470 -0.000 0.000 0.231 147 S C 1.698 176.275 174.600 -0.040 0.000 0.996 147 S CA 0.542 58.720 58.200 -0.036 0.000 0.942 147 S CB -0.169 63.025 63.200 -0.010 0.000 0.768 147 S HN 0.447 8.757 8.310 -0.000 0.000 0.520 148 M N 1.125 120.692 119.600 -0.055 0.000 2.494 148 M HA 0.355 4.835 4.480 -0.000 0.000 0.232 148 M C -0.249 175.989 176.300 -0.102 0.000 1.137 148 M CA 0.103 55.371 55.300 -0.053 0.000 1.012 148 M CB -0.199 32.385 32.600 -0.027 0.000 1.567 148 M HN 0.272 8.562 8.290 -0.000 0.000 0.486 149 L N 0.000 121.133 121.223 -0.149 0.000 0.000 149 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 149 L CA 0.000 54.740 54.840 -0.166 0.000 0.000 149 L CB 0.000 41.871 42.059 -0.314 0.000 0.000 149 L HN 0.000 8.230 8.230 -0.000 0.000 0.000