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 2mob_1_A DATA FIRST_RESID 35 DATA SEQUENCE SNAVVLVLMK SDEIDAIIED IVLKGGKAKN PSIVVEDKAG FWWIKADGAI DATA SEQUENCE EIDAAEAGEL LGKPFSVYDL LINVSSTVGR AYTLGTKFTI TSEL 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 35 S HA 0.000 4.466 4.470 -0.006 0.000 0.327 35 S C 0.000 174.596 174.600 -0.007 0.000 1.055 35 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 35 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 36 N N 3.488 122.182 118.700 -0.009 0.000 2.124 36 N HA -0.497 4.235 4.740 -0.013 0.000 0.216 36 N C -0.352 175.150 175.510 -0.013 0.000 0.473 36 N CA 2.003 55.046 53.050 -0.011 0.000 4.165 36 N CB -0.544 37.937 38.487 -0.009 0.000 0.769 36 N HN 0.374 8.748 8.380 -0.010 0.000 0.240 37 A N 0.606 123.419 122.820 -0.011 0.000 2.616 37 A HA -0.247 4.237 4.320 -0.012 -0.170 0.242 37 A C -0.514 177.057 177.584 -0.021 0.000 0.987 37 A CA 1.262 53.291 52.037 -0.013 0.000 0.800 37 A CB 0.300 19.295 19.000 -0.008 0.000 0.883 37 A HN 0.106 8.163 8.150 -0.008 0.088 0.496 38 V N 4.753 124.650 119.914 -0.028 0.000 2.971 38 V HA 0.372 4.464 4.120 -0.045 0.000 0.309 38 V C -2.682 173.374 176.094 -0.063 0.000 1.130 38 V CA -1.290 60.984 62.300 -0.044 0.000 0.964 38 V CB 5.006 36.804 31.823 -0.041 0.000 1.029 38 V HN -0.099 8.076 8.190 -0.025 0.000 0.427 39 V N 4.097 123.955 119.914 -0.094 0.000 2.914 39 V HA 0.265 4.366 4.120 -0.114 -0.049 0.314 39 V C -2.364 173.603 176.094 -0.211 0.000 1.084 39 V CA -2.600 59.619 62.300 -0.136 0.000 0.963 39 V CB 4.013 35.759 31.823 -0.129 0.000 1.025 39 V HN 0.156 8.288 8.190 -0.097 0.000 0.432 40 L N 7.822 128.879 121.223 -0.278 0.000 2.322 40 L HA 0.476 4.632 4.340 -0.307 0.000 0.281 40 L C -2.341 174.190 176.870 -0.565 0.000 1.014 40 L CA -1.141 53.472 54.840 -0.378 0.000 0.815 40 L CB 2.933 44.759 42.059 -0.388 0.000 1.247 40 L HN 1.148 9.107 8.230 -0.257 0.116 0.421 41 V N 6.452 126.003 119.914 -0.606 0.000 2.483 41 V HA 0.366 4.079 4.120 -0.868 -0.114 0.297 41 V C -2.281 173.523 176.094 -0.484 0.000 1.027 41 V CA -1.347 60.441 62.300 -0.853 0.000 0.855 41 V CB 2.809 33.802 31.823 -1.385 0.000 0.995 41 V HN -0.068 7.840 8.190 -0.469 0.000 0.424 42 L N 3.593 124.681 121.223 -0.224 0.000 2.293 42 L HA 0.439 4.959 4.340 0.022 -0.167 0.264 42 L C -0.387 176.589 176.870 0.175 0.000 1.029 42 L CA -2.739 52.154 54.840 0.089 0.000 0.897 42 L CB 3.653 45.974 42.059 0.435 0.000 1.497 42 L HN 0.984 8.950 8.230 -0.187 0.152 0.495 43 M N -6.483 113.165 119.600 0.080 0.000 2.589 43 M HA 0.392 4.640 4.480 -0.520 -0.079 0.344 43 M C -0.479 175.824 176.300 0.005 0.000 1.168 43 M CA 0.226 55.407 55.300 -0.197 0.000 0.956 43 M CB 0.340 32.770 32.600 -0.283 0.000 1.370 43 M HN 0.235 8.609 8.290 0.140 0.000 0.518 44 K N 1.076 121.591 120.400 0.190 0.000 2.165 44 K HA 0.080 4.447 4.320 0.078 0.000 0.213 44 K C -0.093 176.605 176.600 0.163 0.000 1.036 44 K CA 0.568 56.938 56.287 0.138 0.000 0.981 44 K CB -0.359 32.195 32.500 0.090 0.000 1.059 44 K HN 0.004 8.388 8.250 0.340 0.070 0.457 45 S N -5.355 110.452 115.700 0.179 0.000 4.064 45 S HA -0.330 4.280 4.470 0.233 0.000 0.651 45 S C -0.385 174.242 174.600 0.046 0.000 1.268 45 S CA 0.991 59.292 58.200 0.168 0.000 1.421 45 S CB -0.393 62.936 63.200 0.215 0.000 0.335 45 S HN -0.341 8.057 8.310 0.147 0.000 1.550 46 D N -0.887 119.543 120.400 0.050 0.000 4.542 46 D HA -0.530 4.123 4.640 0.021 0.000 0.206 46 D C 1.226 177.505 176.300 -0.035 0.000 0.668 46 D CA 4.098 58.105 54.000 0.011 0.000 1.597 46 D CB -0.993 39.815 40.800 0.012 0.000 0.989 46 D HN 0.329 8.750 8.370 0.085 0.000 0.426 47 E N -0.070 120.088 120.200 -0.069 0.000 2.273 47 E HA -0.323 3.978 4.350 -0.083 0.000 0.198 47 E C 2.149 178.639 176.600 -0.183 0.000 1.002 47 E CA 2.757 59.089 56.400 -0.113 0.000 0.828 47 E CB 0.113 29.736 29.700 -0.129 0.000 0.747 47 E HN -0.242 8.076 8.360 -0.054 0.009 0.491 48 I N -1.613 118.803 120.570 -0.256 0.000 2.141 48 I HA -0.264 3.607 4.170 -0.499 0.000 0.236 48 I C 1.678 177.719 176.117 -0.127 0.000 1.071 48 I CA 2.899 63.960 61.300 -0.399 0.000 1.345 48 I CB -1.937 35.560 38.000 -0.839 0.000 1.066 48 I HN -0.906 7.026 8.210 -0.207 0.154 0.406 49 D N 1.188 121.583 120.400 -0.008 0.000 2.244 49 D HA -0.330 4.368 4.640 0.097 0.000 0.197 49 D C 2.120 178.426 176.300 0.011 0.000 1.006 49 D CA 3.766 57.794 54.000 0.048 0.000 0.888 49 D CB -1.045 39.789 40.800 0.055 0.000 0.912 49 D HN 0.238 8.614 8.370 0.010 0.000 0.452 50 A N -0.910 121.894 122.820 -0.026 0.000 1.843 50 A HA -0.131 4.182 4.320 -0.012 0.000 0.213 50 A C 1.633 179.193 177.584 -0.040 0.000 1.202 50 A CA 2.971 54.990 52.037 -0.029 0.000 0.607 50 A CB 0.114 19.089 19.000 -0.041 0.000 0.847 50 A HN -0.869 7.221 8.150 -0.046 0.033 0.445 51 I N -4.329 116.193 120.570 -0.081 0.000 2.233 51 I HA -0.373 3.763 4.170 -0.057 0.000 0.243 51 I C 1.681 177.774 176.117 -0.040 0.000 1.093 51 I CA 3.595 64.847 61.300 -0.081 0.000 1.380 51 I CB -0.366 37.544 38.000 -0.150 0.000 1.067 51 I HN 0.061 8.151 8.210 -0.117 0.049 0.413 52 I N 0.292 120.846 120.570 -0.027 0.000 2.185 52 I HA -0.570 3.669 4.170 0.116 0.000 0.246 52 I C 2.064 178.221 176.117 0.065 0.000 1.088 52 I CA 3.070 64.421 61.300 0.084 0.000 1.347 52 I CB -2.138 35.974 38.000 0.186 0.000 1.041 52 I HN 0.670 8.692 8.210 -0.088 0.135 0.415 53 E N 0.512 120.738 120.200 0.042 0.000 2.007 53 E HA -0.394 3.983 4.350 0.045 0.000 0.194 53 E C 1.945 178.559 176.600 0.022 0.000 0.999 53 E CA 3.737 60.158 56.400 0.035 0.000 0.811 53 E CB -0.257 29.457 29.700 0.025 0.000 0.762 53 E HN -0.619 7.753 8.360 0.029 0.005 0.450 54 D N -2.244 118.161 120.400 0.008 0.000 2.347 54 D HA -0.116 4.528 4.640 0.007 0.000 0.215 54 D C 1.875 178.178 176.300 0.005 0.000 0.976 54 D CA 2.078 56.080 54.000 0.004 0.000 0.884 54 D CB 0.411 41.207 40.800 -0.007 0.000 0.915 54 D HN -0.369 8.002 8.370 0.001 0.000 0.526 55 I N -2.741 117.834 120.570 0.008 0.000 3.616 55 I HA 0.055 4.230 4.170 0.007 0.000 0.296 55 I C -0.141 175.998 176.117 0.036 0.000 1.226 55 I CA 0.775 62.083 61.300 0.013 0.000 1.394 55 I CB 1.994 39.992 38.000 -0.004 0.000 1.171 55 I HN 0.361 8.315 8.210 0.009 0.261 0.442 56 V N -0.886 119.060 119.914 0.053 0.000 3.219 56 V HA 0.000 4.158 4.120 0.063 0.000 0.240 56 V C 1.423 177.551 176.094 0.056 0.000 1.222 56 V CA 2.626 64.968 62.300 0.070 0.000 1.181 56 V CB 1.521 33.415 31.823 0.118 0.000 0.941 56 V HN 0.059 8.124 8.190 0.051 0.156 0.471 57 L N 2.199 123.453 121.223 0.053 0.000 2.011 57 L HA -0.431 3.938 4.340 0.049 0.000 0.225 57 L C 1.249 178.139 176.870 0.033 0.000 1.084 57 L CA 3.891 58.757 54.840 0.043 0.000 0.791 57 L CB -0.951 41.129 42.059 0.036 0.000 0.898 57 L HN 0.713 8.766 8.230 0.055 0.210 0.440 58 K N -2.530 117.887 120.400 0.028 0.000 2.067 58 K HA -0.124 4.208 4.320 0.020 0.000 0.203 58 K C 2.645 179.259 176.600 0.023 0.000 1.048 58 K CA 2.310 58.610 56.287 0.022 0.000 0.954 58 K CB 0.185 32.696 32.500 0.017 0.000 0.737 58 K HN -0.656 7.617 8.250 0.028 -0.006 0.444 59 G N -1.582 107.234 108.800 0.026 0.000 2.476 59 G HA2 -0.272 3.700 3.960 0.020 0.000 0.218 59 G HA3 -0.272 3.706 3.960 0.030 0.000 0.218 59 G C 1.590 176.506 174.900 0.027 0.000 1.164 59 G CA 1.775 46.891 45.100 0.026 0.000 0.768 59 G HN 0.265 8.572 8.290 0.027 0.000 0.560 60 G N -1.765 107.055 108.800 0.034 0.000 2.956 60 G HA2 -0.048 3.928 3.960 0.027 0.000 0.207 60 G HA3 -0.048 3.935 3.960 0.038 0.000 0.207 60 G C -0.274 174.641 174.900 0.025 0.000 1.162 60 G CA -0.049 45.069 45.100 0.032 0.000 0.796 60 G HN 0.567 8.727 8.290 0.040 0.154 0.527 61 K N -2.135 118.278 120.400 0.022 0.000 2.355 61 K HA 0.277 4.676 4.320 0.018 -0.068 0.198 61 K C -0.437 176.171 176.600 0.014 0.000 1.039 61 K CA -0.077 56.220 56.287 0.018 0.000 1.075 61 K CB 0.867 33.378 32.500 0.019 0.000 0.870 61 K HN -0.038 7.971 8.250 0.023 0.255 0.540 62 A N -0.184 122.644 122.820 0.013 0.000 1.974 62 A HA 0.073 4.398 4.320 0.009 0.000 0.219 62 A C 1.016 178.605 177.584 0.008 0.000 1.479 62 A CA 1.944 53.987 52.037 0.010 0.000 0.615 62 A CB 0.482 19.488 19.000 0.010 0.000 1.130 62 A HN -0.673 7.486 8.150 0.015 0.000 0.497 63 K N -1.941 118.464 120.400 0.008 0.000 2.167 63 K HA -0.119 4.204 4.320 0.004 0.000 0.203 63 K C 0.527 177.131 176.600 0.006 0.000 1.052 63 K CA 1.140 57.430 56.287 0.006 0.000 0.956 63 K CB 0.008 32.510 32.500 0.005 0.000 0.735 63 K HN 0.103 8.358 8.250 0.009 0.000 0.451 64 N N 2.738 121.443 118.700 0.009 0.000 2.475 64 N HA 0.169 4.913 4.740 0.007 0.000 0.267 64 N C -1.187 174.330 175.510 0.010 0.000 1.169 64 N CA -2.239 50.816 53.050 0.010 0.000 0.947 64 N CB 0.006 38.502 38.487 0.015 0.000 1.061 64 N HN -0.319 8.045 8.380 0.011 0.022 0.466 65 P HA -0.145 4.280 4.420 0.008 0.000 0.215 65 P C -0.263 177.044 177.300 0.012 0.000 1.157 65 P CA 1.320 64.425 63.100 0.008 0.000 0.863 65 P CB 0.718 32.422 31.700 0.006 0.000 0.787 66 S N -2.352 113.356 115.700 0.014 0.000 2.467 66 S HA 0.011 4.493 4.470 0.021 0.000 0.320 66 S C -1.469 173.144 174.600 0.021 0.000 0.940 66 S CA -0.037 58.174 58.200 0.018 0.000 0.896 66 S CB 0.807 64.017 63.200 0.017 0.000 1.172 66 S HN -0.591 7.726 8.310 0.012 0.000 0.450 67 I N 5.913 126.500 120.570 0.027 0.000 2.359 67 I HA 0.434 4.744 4.170 0.023 -0.126 0.294 67 I C -0.655 175.488 176.117 0.044 0.000 0.987 67 I CA -1.387 59.932 61.300 0.032 0.000 1.225 67 I CB 1.412 39.435 38.000 0.038 0.000 1.366 67 I HN 0.261 8.489 8.210 0.030 0.000 0.466 68 V N 7.280 127.221 119.914 0.044 0.000 2.997 68 V HA 0.132 4.287 4.120 0.059 0.000 0.311 68 V C -1.535 174.610 176.094 0.086 0.000 1.066 68 V CA -2.499 59.837 62.300 0.060 0.000 1.039 68 V CB 2.788 34.643 31.823 0.054 0.000 1.081 68 V HN 0.842 9.052 8.190 0.033 0.000 0.467 69 V N 5.567 125.547 119.914 0.109 0.000 2.462 69 V HA 0.111 4.341 4.120 0.184 0.000 0.288 69 V C -1.645 174.555 176.094 0.176 0.000 1.020 69 V CA -1.232 61.168 62.300 0.166 0.000 0.857 69 V CB 1.494 33.421 31.823 0.173 0.000 1.013 69 V HN 0.016 8.263 8.190 0.095 0.000 0.431 70 E N 7.702 128.027 120.200 0.209 0.000 2.214 70 E HA 0.211 4.647 4.350 0.144 0.000 0.274 70 E C -1.564 175.196 176.600 0.267 0.000 0.977 70 E CA -2.477 54.044 56.400 0.202 0.000 0.827 70 E CB 2.201 32.037 29.700 0.227 0.000 1.130 70 E HN 0.897 9.284 8.360 0.207 0.097 0.394 71 D N -0.825 119.684 120.400 0.182 0.000 2.686 71 D HA 0.197 5.161 4.640 0.315 -0.135 0.249 71 D C -1.044 175.314 176.300 0.097 0.000 1.260 71 D CA -1.200 52.921 54.000 0.202 0.000 0.910 71 D CB 1.699 42.599 40.800 0.165 0.000 1.323 71 D HN 0.110 8.549 8.370 0.116 0.000 0.561 72 K N 4.232 124.697 120.400 0.107 0.000 2.624 72 K HA 0.083 4.374 4.320 -0.049 0.000 0.200 72 K C -0.937 175.729 176.600 0.110 0.000 1.036 72 K CA -1.526 54.757 56.287 -0.007 0.000 1.029 72 K CB 0.418 32.769 32.500 -0.248 0.000 1.317 72 K HN 0.596 8.849 8.250 0.220 0.128 0.555 73 A N 3.400 126.276 122.820 0.092 0.000 1.837 73 A HA -0.310 4.069 4.320 0.099 0.000 0.245 73 A C 0.819 178.544 177.584 0.236 0.000 1.223 73 A CA 0.877 52.984 52.037 0.117 0.000 0.759 73 A CB -1.841 17.191 19.000 0.054 0.000 1.147 73 A HN 0.441 8.626 8.150 0.059 0.000 0.305 74 G N -3.015 105.943 108.800 0.264 0.000 2.148 74 G HA2 -0.364 3.869 3.960 0.155 0.000 0.203 74 G HA3 -0.364 3.783 3.960 0.311 0.000 0.203 74 G C -1.841 173.224 174.900 0.274 0.000 0.993 74 G CA -0.032 45.232 45.100 0.273 0.000 0.661 74 G HN 0.409 8.826 8.290 0.211 0.000 0.518 75 F N -1.219 118.817 119.950 0.144 0.000 2.716 75 F HA 0.241 5.147 4.527 0.369 -0.158 0.354 75 F C -1.479 174.561 175.800 0.401 0.000 1.168 75 F CA -2.113 56.027 58.000 0.233 0.000 1.045 75 F CB 2.363 41.303 39.000 -0.100 0.000 1.311 75 F HN -0.977 7.456 8.300 0.437 0.130 0.477 76 W N 7.186 128.717 121.300 0.385 0.000 2.247 76 W HA 0.319 5.137 4.660 0.263 0.000 0.394 76 W C -1.679 175.134 176.519 0.490 0.000 0.939 76 W CA -2.380 55.161 57.345 0.327 0.000 1.548 76 W CB -0.414 29.145 29.460 0.164 0.000 1.610 76 W HN 0.397 8.953 8.180 0.576 -0.030 0.336 77 W N 8.442 129.748 121.300 0.011 0.000 2.308 77 W HA 0.192 4.811 4.660 -0.253 -0.111 0.311 77 W C -1.479 174.916 176.519 -0.206 0.000 1.088 77 W CA -1.569 55.689 57.345 -0.146 0.000 1.309 77 W CB -0.193 29.278 29.460 0.019 0.000 1.229 77 W HN -0.105 8.456 8.180 0.635 0.000 0.427 78 I N 4.315 124.713 120.570 -0.287 0.000 2.562 78 I HA 0.295 4.563 4.170 0.007 -0.094 0.301 78 I C -2.133 173.907 176.117 -0.128 0.000 1.003 78 I CA -3.147 58.055 61.300 -0.162 0.000 1.127 78 I CB 4.362 42.179 38.000 -0.304 0.000 1.304 78 I HN 1.295 9.074 8.210 -0.543 0.105 0.446 79 K N 5.224 125.601 120.400 -0.038 0.000 2.471 79 K HA 0.453 4.727 4.320 -0.076 0.000 0.252 79 K C -2.367 174.221 176.600 -0.019 0.000 0.938 79 K CA -1.227 55.038 56.287 -0.038 0.000 0.796 79 K CB 3.171 35.672 32.500 0.002 0.000 1.161 79 K HN 0.191 8.445 8.250 0.007 0.000 0.425 80 A N 3.383 126.184 122.820 -0.031 0.000 2.437 80 A HA 0.298 4.617 4.320 -0.000 0.000 0.292 80 A C -2.692 174.883 177.584 -0.014 0.000 1.173 80 A CA -1.435 50.594 52.037 -0.014 0.000 0.785 80 A CB 3.673 22.663 19.000 -0.017 0.000 1.351 80 A HN 0.521 8.640 8.150 -0.052 0.000 0.431 81 D N -1.759 118.636 120.400 -0.007 0.000 3.010 81 D HA 0.230 4.863 4.640 -0.011 0.000 0.347 81 D C -0.388 175.907 176.300 -0.009 0.000 1.340 81 D CA -0.433 53.563 54.000 -0.008 0.000 0.858 81 D CB -0.385 40.414 40.800 -0.002 0.000 1.111 81 D HN 0.220 8.589 8.370 -0.002 0.000 0.482 82 G N -1.703 107.089 108.800 -0.012 0.000 3.403 82 G HA2 0.154 4.106 3.960 -0.012 0.000 0.156 82 G HA3 0.154 4.109 3.960 -0.008 0.000 0.156 82 G C -2.523 172.368 174.900 -0.015 0.000 1.210 82 G CA 0.670 45.763 45.100 -0.012 0.000 1.452 82 G HN -0.197 8.084 8.290 -0.016 0.000 0.720 83 A N 0.580 123.393 122.820 -0.013 0.000 2.357 83 A HA 0.555 4.865 4.320 -0.017 0.000 0.295 83 A C -2.001 175.575 177.584 -0.013 0.000 1.121 83 A CA -0.648 51.381 52.037 -0.014 0.000 0.742 83 A CB 1.626 20.618 19.000 -0.012 0.000 1.181 83 A HN 0.084 8.228 8.150 -0.009 0.000 0.454 84 I N 3.377 123.934 120.570 -0.023 0.000 2.525 84 I HA 0.280 4.443 4.170 -0.012 0.000 0.301 84 I C -1.838 174.262 176.117 -0.029 0.000 0.992 84 I CA -1.888 59.395 61.300 -0.029 0.000 1.162 84 I CB 4.156 42.117 38.000 -0.065 0.000 1.332 84 I HN 0.206 8.400 8.210 -0.027 0.000 0.458 85 E N 5.268 125.455 120.200 -0.021 0.000 2.227 85 E HA 0.667 4.992 4.350 -0.042 0.000 0.268 85 E C -1.193 175.356 176.600 -0.085 0.000 0.990 85 E CA -1.206 55.170 56.400 -0.040 0.000 0.856 85 E CB 2.363 32.054 29.700 -0.015 0.000 1.159 85 E HN 0.132 8.492 8.360 0.000 0.000 0.401 86 I N -0.260 120.183 120.570 -0.213 0.000 2.828 86 I HA 0.232 4.312 4.170 -0.150 0.000 0.295 86 I C -2.972 172.629 176.117 -0.860 0.000 1.459 86 I CA -1.597 59.484 61.300 -0.365 0.000 1.015 86 I CB 3.915 41.728 38.000 -0.312 0.000 1.345 86 I HN 0.021 8.091 8.210 -0.234 0.000 0.449 87 D N 5.077 125.057 120.400 -0.699 0.000 2.732 87 D HA 0.242 4.231 4.640 -1.085 0.000 0.292 87 D C -1.721 174.476 176.300 -0.172 0.000 1.135 87 D CA -0.668 52.927 54.000 -0.676 0.000 1.071 87 D CB 3.555 44.243 40.800 -0.186 0.000 1.457 87 D HN 0.097 8.272 8.370 -0.326 0.000 0.547 88 A N -3.446 119.538 122.820 0.273 0.000 2.606 88 A HA 0.447 5.025 4.320 0.431 0.000 0.230 88 A C -0.131 177.800 177.584 0.577 0.000 1.279 88 A CA -0.146 52.190 52.037 0.499 0.000 1.010 88 A CB 2.141 21.503 19.000 0.604 0.000 1.271 88 A HN -0.082 8.212 8.150 0.239 0.000 0.584 89 A N 0.365 123.454 122.820 0.449 0.000 1.915 89 A HA -0.484 4.234 4.320 0.664 0.000 0.220 89 A C 1.154 178.756 177.584 0.031 0.000 1.198 89 A CA 3.385 55.639 52.037 0.362 0.000 0.647 89 A CB -1.025 18.078 19.000 0.172 0.000 0.825 89 A HN 0.545 8.883 8.150 0.314 0.000 0.456 90 E N -1.424 118.808 120.200 0.053 0.000 2.086 90 E HA -0.388 3.919 4.350 -0.071 0.000 0.200 90 E C 1.954 178.507 176.600 -0.079 0.000 1.012 90 E CA 3.169 59.553 56.400 -0.027 0.000 0.812 90 E CB -0.484 29.230 29.700 0.023 0.000 0.743 90 E HN 0.442 8.865 8.360 0.103 -0.000 0.453 91 A N -3.096 119.766 122.820 0.069 0.000 2.024 91 A HA -0.254 4.108 4.320 0.070 0.000 0.220 91 A C 1.654 179.069 177.584 -0.282 0.000 1.164 91 A CA 2.563 54.664 52.037 0.107 0.000 0.643 91 A CB -0.715 18.537 19.000 0.420 0.000 0.806 91 A HN -0.269 7.922 8.150 0.205 0.082 0.451 92 G N -1.243 106.740 108.800 -1.362 0.000 2.394 92 G HA2 -0.283 2.452 3.960 -2.128 0.000 0.214 92 G HA3 -0.283 1.269 3.960 -4.025 -0.006 0.214 92 G C 0.983 175.377 174.900 -0.842 0.000 1.176 92 G CA 1.355 44.949 45.100 -2.510 0.000 0.786 92 G HN 0.114 7.640 8.290 -0.991 0.170 0.533 93 E N -0.030 119.837 120.200 -0.554 0.000 2.331 93 E HA -0.289 3.919 4.350 -0.237 0.000 0.199 93 E C 1.183 177.670 176.600 -0.189 0.000 1.008 93 E CA 1.323 57.561 56.400 -0.270 0.000 0.843 93 E CB -0.174 29.416 29.700 -0.182 0.000 0.761 93 E HN -0.448 7.565 8.360 -0.578 0.000 0.507 94 L N -0.492 120.616 121.223 -0.193 0.000 2.056 94 L HA -0.087 4.211 4.340 -0.071 0.000 0.202 94 L C 1.102 177.928 176.870 -0.073 0.000 1.086 94 L CA 2.697 57.481 54.840 -0.093 0.000 0.758 94 L CB 0.867 42.895 42.059 -0.050 0.000 0.912 94 L HN -0.537 7.432 8.230 -0.271 0.098 0.446 95 L N -7.603 113.584 121.223 -0.061 0.000 2.470 95 L HA 0.416 4.747 4.340 -0.016 0.000 0.219 95 L C 0.723 177.578 176.870 -0.025 0.000 1.071 95 L CA -0.091 54.741 54.840 -0.014 0.000 0.850 95 L CB 1.067 43.152 42.059 0.043 0.000 1.040 95 L HN -0.010 8.177 8.230 -0.072 0.000 0.475 96 G N -1.589 107.151 108.800 -0.098 0.000 2.272 96 G HA2 -0.446 3.279 3.960 -0.340 0.000 0.280 96 G HA3 -0.446 3.402 3.960 -0.076 0.066 0.280 96 G C -1.053 173.965 174.900 0.198 0.000 1.067 96 G CA 0.664 45.719 45.100 -0.076 0.000 0.902 96 G HN -0.495 7.602 8.290 -0.213 0.066 0.500 97 K N -1.653 119.006 120.400 0.432 0.000 2.366 97 K HA 0.400 4.830 4.320 0.184 0.000 0.312 97 K C -1.740 174.971 176.600 0.184 0.000 0.967 97 K CA -0.881 55.553 56.287 0.246 0.000 0.868 97 K CB -0.297 32.243 32.500 0.066 0.000 3.506 97 K HN -0.483 8.125 8.250 0.596 0.000 1.211 98 P HA 0.060 4.358 4.420 -0.202 0.000 0.242 98 P C 0.514 177.696 177.300 -0.197 0.000 1.197 98 P CA 1.395 64.417 63.100 -0.130 0.000 0.765 98 P CB -0.351 31.310 31.700 -0.065 0.000 0.936 99 F N -1.474 118.511 119.950 0.058 0.000 2.085 99 F HA -0.462 4.143 4.527 0.130 0.000 0.293 99 F C 0.971 176.836 175.800 0.108 0.000 1.062 99 F CA 2.063 60.120 58.000 0.096 0.000 1.267 99 F CB -1.860 37.175 39.000 0.059 0.000 1.001 99 F HN -0.201 8.173 8.300 0.275 0.091 0.492 100 S N 1.581 116.320 115.700 -1.602 0.000 2.368 100 S HA -0.469 3.838 4.470 -0.272 0.000 0.226 100 S C 1.851 176.283 174.600 -0.281 0.000 1.044 100 S CA 2.897 60.625 58.200 -0.786 0.000 1.062 100 S CB -0.041 62.601 63.200 -0.931 0.000 0.931 100 S HN -0.583 5.865 8.310 -3.072 0.019 0.440 101 V N 0.614 120.344 119.914 -0.306 0.000 2.521 101 V HA -0.070 3.825 4.120 -0.374 0.000 0.239 101 V C 1.071 177.101 176.094 -0.107 0.000 1.053 101 V CA 1.974 64.126 62.300 -0.246 0.000 1.073 101 V CB -0.502 31.190 31.823 -0.218 0.000 0.746 101 V HN 0.485 8.364 8.190 -0.382 0.082 0.476 102 Y N 0.722 120.936 120.300 -0.144 0.000 2.219 102 Y HA -0.538 3.970 4.550 -0.070 0.000 0.283 102 Y C 1.997 177.881 175.900 -0.026 0.000 1.191 102 Y CA 4.440 62.501 58.100 -0.065 0.000 1.199 102 Y CB -0.392 38.052 38.460 -0.026 0.000 0.972 102 Y HN -0.182 8.082 8.280 0.122 0.090 0.527 103 D N -2.351 118.132 120.400 0.137 0.000 2.149 103 D HA -0.196 4.522 4.640 0.130 0.000 0.206 103 D C 1.570 177.907 176.300 0.062 0.000 0.967 103 D CA 3.129 57.211 54.000 0.136 0.000 0.848 103 D CB 0.334 41.282 40.800 0.247 0.000 0.998 103 D HN -0.459 7.853 8.370 0.131 0.137 0.474 104 L N -0.620 120.593 121.223 -0.016 0.000 2.046 104 L HA -0.260 4.164 4.340 0.141 0.000 0.208 104 L C 1.562 178.325 176.870 -0.178 0.000 1.077 104 L CA 3.303 58.053 54.840 -0.150 0.000 0.747 104 L CB -0.704 40.791 42.059 -0.940 0.000 0.896 104 L HN -0.822 7.307 8.230 -0.048 0.072 0.432 105 L N -2.032 119.063 121.223 -0.214 0.000 2.017 105 L HA -0.448 3.771 4.340 -0.200 0.000 0.208 105 L C 2.067 178.849 176.870 -0.148 0.000 1.073 105 L CA 3.191 57.909 54.840 -0.203 0.000 0.745 105 L CB -0.427 41.474 42.059 -0.262 0.000 0.894 105 L HN 0.503 8.472 8.230 -0.223 0.127 0.432 106 I N -4.413 116.079 120.570 -0.130 0.000 2.439 106 I HA -0.338 3.793 4.170 -0.065 0.000 0.251 106 I C 1.515 177.613 176.117 -0.032 0.000 1.139 106 I CA 2.321 63.579 61.300 -0.069 0.000 1.438 106 I CB 0.501 38.467 38.000 -0.056 0.000 1.085 106 I HN -0.725 7.399 8.210 -0.142 0.000 0.427 107 N N -1.113 117.568 118.700 -0.032 0.000 2.368 107 N HA -0.085 4.628 4.740 -0.044 0.000 0.178 107 N C 1.811 177.265 175.510 -0.093 0.000 1.021 107 N CA 2.461 55.489 53.050 -0.035 0.000 0.875 107 N CB 0.432 38.940 38.487 0.035 0.000 1.020 107 N HN -0.053 8.210 8.380 -0.023 0.103 0.433 108 V N 1.495 121.372 119.914 -0.062 0.000 3.383 108 V HA -0.145 3.914 4.120 -0.101 0.000 0.272 108 V C 0.566 176.568 176.094 -0.154 0.000 1.181 108 V CA 0.114 62.359 62.300 -0.093 0.000 1.171 108 V CB -1.086 30.700 31.823 -0.062 0.000 0.800 108 V HN 0.572 8.597 8.190 -0.037 0.143 0.515 109 S N -1.091 114.521 115.700 -0.146 0.000 2.421 109 S HA -0.326 4.089 4.470 -0.092 0.000 0.239 109 S C 0.857 175.341 174.600 -0.193 0.000 1.054 109 S CA 3.049 61.172 58.200 -0.127 0.000 1.035 109 S CB -0.259 62.911 63.200 -0.051 0.000 0.840 109 S HN -0.181 7.961 8.310 -0.114 0.100 0.475 110 S N -1.998 113.503 115.700 -0.331 0.000 2.767 110 S HA 0.032 4.345 4.470 -0.262 0.000 0.253 110 S C 1.119 175.590 174.600 -0.216 0.000 1.082 110 S CA 0.016 58.015 58.200 -0.336 0.000 1.148 110 S CB -0.385 62.465 63.200 -0.583 0.000 0.808 110 S HN -0.605 7.432 8.310 -0.404 0.031 0.466 111 T N 2.774 117.238 114.554 -0.150 0.000 3.025 111 T HA -0.223 4.074 4.350 -0.088 0.000 0.270 111 T C 0.896 175.550 174.700 -0.077 0.000 1.126 111 T CA 1.471 63.513 62.100 -0.097 0.000 1.105 111 T CB -0.123 68.698 68.868 -0.079 0.000 0.884 111 T HN 0.185 8.218 8.240 -0.145 0.120 0.522 112 V N -4.150 115.713 119.914 -0.084 0.000 2.275 112 V HA -0.408 3.681 4.120 -0.052 0.000 0.165 112 V C 1.351 177.421 176.094 -0.041 0.000 0.956 112 V CA 2.428 64.692 62.300 -0.060 0.000 1.690 112 V CB -2.422 29.360 31.823 -0.068 0.000 1.014 112 V HN -0.462 7.590 8.190 -0.104 0.076 0.453 113 G N -0.910 107.868 108.800 -0.037 0.000 3.455 113 G HA2 -0.077 3.873 3.960 -0.018 0.000 0.250 113 G HA3 -0.077 4.121 3.960 -0.019 -0.249 0.250 113 G C -1.526 173.370 174.900 -0.006 0.000 1.071 113 G CA -1.395 43.693 45.100 -0.020 0.000 1.812 113 G HN 0.223 8.485 8.290 -0.046 0.000 0.643 114 R N -0.767 119.727 120.500 -0.010 0.000 3.360 114 R HA -0.546 3.786 4.340 -0.014 0.000 0.648 114 R C -2.662 173.656 176.300 0.030 0.000 0.241 114 R CA 1.449 57.551 56.100 0.003 0.000 1.988 114 R CB 0.348 30.660 30.300 0.019 0.000 0.834 114 R HN -0.318 7.852 8.270 -0.022 0.087 0.634 115 A N -0.831 122.020 122.820 0.051 0.000 2.499 115 A HA 0.472 5.014 4.320 0.131 -0.144 0.280 115 A C -1.717 175.959 177.584 0.153 0.000 1.135 115 A CA -0.771 51.335 52.037 0.114 0.000 0.744 115 A CB 1.569 20.634 19.000 0.109 0.000 1.213 115 A HN -0.001 8.167 8.150 0.028 0.000 0.434 116 Y N 5.832 126.167 120.300 0.059 0.000 2.605 116 Y HA -0.170 4.398 4.550 0.029 0.000 0.336 116 Y C -1.210 174.754 175.900 0.107 0.000 1.111 116 Y CA 0.759 58.891 58.100 0.054 0.000 1.422 116 Y CB 0.992 39.474 38.460 0.037 0.000 1.193 116 Y HN 0.288 8.746 8.280 0.296 0.000 0.526 117 T N 6.490 120.875 114.554 -0.281 0.000 2.882 117 T HA -0.025 4.433 4.350 0.180 0.000 0.287 117 T C -0.449 174.140 174.700 -0.184 0.000 1.014 117 T CA -0.850 61.190 62.100 -0.099 0.000 1.049 117 T CB 0.965 69.735 68.868 -0.164 0.000 1.001 117 T HN 0.224 8.203 8.240 -0.435 0.000 0.525 118 L N 7.467 128.694 121.223 0.007 0.000 2.861 118 L HA 0.453 4.768 4.340 -0.041 0.000 0.290 118 L C -0.064 176.822 176.870 0.027 0.000 1.346 118 L CA -0.640 54.207 54.840 0.011 0.000 0.779 118 L CB 0.535 42.641 42.059 0.078 0.000 1.143 118 L HN 0.389 8.605 8.230 0.123 0.088 0.548 119 G N 3.189 111.986 108.800 -0.004 0.000 3.781 119 G HA2 -0.535 3.415 3.960 -0.018 0.000 0.224 119 G HA3 -0.535 3.433 3.960 0.013 0.000 0.224 119 G C 0.186 175.113 174.900 0.045 0.000 1.335 119 G CA 2.243 47.347 45.100 0.007 0.000 1.052 119 G HN 0.291 8.552 8.290 -0.049 0.000 0.598 120 T N 0.672 115.273 114.554 0.078 0.000 2.969 120 T HA 0.182 4.608 4.350 0.127 0.000 0.250 120 T C -1.707 173.088 174.700 0.159 0.000 1.021 120 T CA 0.015 62.185 62.100 0.118 0.000 1.003 120 T CB 1.726 70.651 68.868 0.095 0.000 1.040 120 T HN 0.346 8.533 8.240 0.067 0.093 0.492 121 K N 0.923 121.405 120.400 0.135 0.000 2.469 121 K HA 0.581 4.888 4.320 -0.022 0.000 0.254 121 K C -2.314 174.373 176.600 0.146 0.000 0.939 121 K CA -1.026 55.291 56.287 0.049 0.000 0.812 121 K CB 3.200 35.677 32.500 -0.039 0.000 1.301 121 K HN -0.805 7.405 8.250 0.110 0.106 0.433 122 F N -0.356 119.603 119.950 0.015 0.000 2.671 122 F HA 0.983 5.658 4.527 -0.002 -0.149 0.373 122 F C -1.115 174.710 175.800 0.041 0.000 1.122 122 F CA -3.570 54.434 58.000 0.007 0.000 1.082 122 F CB 2.312 41.296 39.000 -0.026 0.000 1.399 122 F HN 0.386 7.990 8.300 -1.160 0.000 0.509 123 T N -0.900 113.784 114.554 0.218 0.000 3.012 123 T HA 0.213 4.571 4.350 0.013 0.000 0.330 123 T C -2.405 172.368 174.700 0.121 0.000 1.321 123 T CA -0.383 61.779 62.100 0.102 0.000 1.067 123 T CB 2.669 71.596 68.868 0.098 0.000 1.235 123 T HN 0.241 8.578 8.240 0.314 0.091 0.479 124 I N 7.295 127.897 120.570 0.053 0.000 2.378 124 I HA 0.627 5.014 4.170 0.057 -0.182 0.291 124 I C -1.561 174.558 176.117 0.003 0.000 0.992 124 I CA -1.402 59.917 61.300 0.030 0.000 1.154 124 I CB 2.349 40.343 38.000 -0.010 0.000 1.315 124 I HN 0.118 8.337 8.210 0.014 0.000 0.448 125 T N 6.130 120.686 114.554 0.005 0.000 2.618 125 T HA 0.613 4.953 4.350 -0.018 0.000 0.293 125 T C -1.351 173.340 174.700 -0.015 0.000 1.093 125 T CA -2.482 59.611 62.100 -0.011 0.000 1.061 125 T CB 1.884 70.745 68.868 -0.012 0.000 1.498 125 T HN -0.299 7.952 8.240 0.017 0.000 0.494 126 S N 1.151 116.840 115.700 -0.019 0.000 3.316 126 S HA 0.100 4.560 4.470 -0.017 0.000 0.174 126 S C -0.716 173.872 174.600 -0.020 0.000 0.734 126 S CA -0.046 58.143 58.200 -0.018 0.000 0.861 126 S CB 0.612 63.801 63.200 -0.018 0.000 1.009 126 S HN 0.226 8.524 8.310 -0.020 0.000 0.728 127 E N 0.649 120.836 120.200 -0.021 0.000 2.461 127 E HA -0.171 4.167 4.350 -0.021 0.000 0.263 127 E C 0.040 176.621 176.600 -0.032 0.000 1.143 127 E CA 0.301 56.687 56.400 -0.023 0.000 0.994 127 E CB 0.181 29.868 29.700 -0.022 0.000 0.973 127 E HN 0.000 8.349 8.360 -0.020 0.000 0.457 128 L N 0.000 121.202 121.223 -0.035 0.000 2.949 128 L HA 0.000 4.308 4.340 -0.053 0.000 0.249 128 L CA 0.000 54.810 54.840 -0.050 0.000 0.813 128 L CB 0.000 42.033 42.059 -0.043 0.000 0.961 128 L HN 0.000 8.213 8.230 -0.029 0.000 0.502