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 1t6r_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNNLKLDIVE QDDKAIVRVQ GDIDAYNSSE LKEQLRNFIS TTSKKKIVLD DATA SEQUENCE LSSVSYMDXA GLGTLVVILK DAKINGKEFI LSSLKESISR ILKLTHLDKI DATA SEQUENCE FKITDTVEEA 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 1 M HA 0.000 4.443 4.480 -0.062 0.000 0.227 1 M C 0.000 176.281 176.300 -0.031 0.000 1.140 1 M CA 0.000 55.271 55.300 -0.049 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.037 0.000 1.302 2 N N 1.704 120.392 118.700 -0.019 0.000 2.714 2 N HA -0.428 4.313 4.740 0.002 0.000 0.253 2 N C -1.045 174.458 175.510 -0.010 0.000 1.024 2 N CA 0.439 53.484 53.050 -0.008 0.000 0.726 2 N CB -0.179 38.304 38.487 -0.006 0.000 0.908 2 N HN 0.304 8.674 8.380 -0.017 0.000 0.542 3 N N -2.052 116.641 118.700 -0.012 0.000 2.197 3 N HA -0.139 4.590 4.740 -0.018 0.000 0.184 3 N C 0.199 175.707 175.510 -0.003 0.000 1.030 3 N CA 1.328 54.369 53.050 -0.014 0.000 0.851 3 N CB 0.408 38.880 38.487 -0.025 0.000 1.003 3 N HN 0.195 8.569 8.380 -0.010 0.000 0.430 4 L N 2.037 123.265 121.223 0.009 0.000 2.499 4 L HA -0.152 4.379 4.340 0.011 -0.184 0.273 4 L C -0.682 176.189 176.870 0.001 0.000 1.195 4 L CA 0.686 55.533 54.840 0.012 0.000 0.882 4 L CB -0.640 41.436 42.059 0.028 0.000 1.133 4 L HN -0.067 8.172 8.230 0.015 0.000 0.483 5 K N 4.957 125.352 120.400 -0.009 0.000 2.409 5 K HA 0.358 4.666 4.320 -0.019 0.000 0.252 5 K C -1.839 174.738 176.600 -0.038 0.000 1.036 5 K CA -2.120 54.154 56.287 -0.021 0.000 0.871 5 K CB 4.228 36.715 32.500 -0.021 0.000 1.374 5 K HN 0.648 8.784 8.250 -0.007 0.110 0.459 6 L N -0.584 120.603 121.223 -0.059 0.000 2.464 6 L HA 0.297 4.691 4.340 -0.108 -0.119 0.266 6 L C -1.255 175.550 176.870 -0.108 0.000 0.965 6 L CA -0.598 54.179 54.840 -0.105 0.000 0.833 6 L CB 4.037 46.013 42.059 -0.139 0.000 1.296 6 L HN 0.155 8.356 8.230 -0.050 0.000 0.405 7 D N 4.690 125.017 120.400 -0.121 0.000 2.736 7 D HA 0.223 4.820 4.640 -0.072 0.000 0.293 7 D C -0.806 175.424 176.300 -0.117 0.000 1.241 7 D CA -1.564 52.380 54.000 -0.092 0.000 0.965 7 D CB -0.022 40.740 40.800 -0.063 0.000 0.992 7 D HN 0.382 8.561 8.370 -0.125 0.116 0.510 8 I N 0.743 121.224 120.570 -0.147 0.000 2.634 8 I HA -0.040 4.150 4.170 -0.220 -0.153 0.284 8 I C 0.081 176.173 176.117 -0.042 0.000 1.124 8 I CA 1.116 62.324 61.300 -0.153 0.000 1.417 8 I CB 0.627 38.525 38.000 -0.170 0.000 1.396 8 I HN -0.322 7.808 8.210 -0.134 0.000 0.571 9 V N 6.861 126.775 119.914 -0.001 0.000 2.932 9 V HA 0.245 4.380 4.120 0.025 0.000 0.307 9 V C -1.185 174.947 176.094 0.063 0.000 1.147 9 V CA -1.077 61.239 62.300 0.026 0.000 0.951 9 V CB 3.889 35.719 31.823 0.012 0.000 1.031 9 V HN 0.579 8.770 8.190 0.002 0.000 0.426 10 E N 2.533 122.769 120.200 0.060 0.000 2.639 10 E HA 0.262 4.861 4.350 0.079 -0.201 0.225 10 E C 0.358 176.984 176.600 0.044 0.000 0.921 10 E CA 0.531 56.971 56.400 0.066 0.000 1.184 10 E CB 1.104 30.848 29.700 0.073 0.000 1.160 10 E HN 0.269 8.657 8.360 0.047 0.000 0.547 11 Q N -1.115 118.705 119.800 0.034 0.000 2.515 11 Q HA -0.203 4.152 4.340 0.025 0.000 0.212 11 Q C -0.177 175.836 176.000 0.022 0.000 0.970 11 Q CA 2.024 57.842 55.803 0.025 0.000 0.941 11 Q CB -0.185 28.565 28.738 0.020 0.000 0.998 11 Q HN -0.129 8.161 8.270 0.033 0.000 0.518 12 D N -1.152 119.262 120.400 0.024 0.000 2.599 12 D HA 0.128 4.779 4.640 0.018 0.000 0.249 12 D C -0.942 175.372 176.300 0.024 0.000 1.313 12 D CA -0.471 53.542 54.000 0.021 0.000 0.815 12 D CB 0.369 41.181 40.800 0.019 0.000 1.077 12 D HN -0.320 7.988 8.370 0.029 0.080 0.492 13 D N -3.376 117.041 120.400 0.027 0.000 3.099 13 D HA -0.344 4.313 4.640 0.028 0.000 0.213 13 D C -2.373 173.948 176.300 0.035 0.000 1.121 13 D CA 1.797 55.813 54.000 0.028 0.000 0.951 13 D CB -1.109 39.703 40.800 0.021 0.000 1.102 13 D HN -0.228 8.087 8.370 0.028 0.072 0.423 14 K N -2.268 118.159 120.400 0.045 0.000 2.535 14 K HA 0.408 4.763 4.320 0.058 0.000 0.250 14 K C -1.831 174.819 176.600 0.085 0.000 0.948 14 K CA -0.941 55.381 56.287 0.058 0.000 0.796 14 K CB 3.096 35.625 32.500 0.049 0.000 1.216 14 K HN -0.790 7.439 8.250 0.043 0.047 0.432 15 A N 8.226 131.119 122.820 0.123 0.000 2.906 15 A HA 0.323 4.961 4.320 0.187 -0.206 0.289 15 A C -0.967 176.758 177.584 0.236 0.000 1.675 15 A CA -0.737 51.427 52.037 0.212 0.000 1.372 15 A CB -0.455 18.703 19.000 0.263 0.000 1.091 15 A HN 1.001 9.216 8.150 0.109 0.000 0.579 16 I N 3.900 124.546 120.570 0.126 0.000 2.395 16 I HA 0.417 4.844 4.170 0.088 -0.204 0.289 16 I C -1.225 174.888 176.117 -0.008 0.000 1.023 16 I CA 0.143 61.483 61.300 0.067 0.000 1.350 16 I CB 1.720 39.742 38.000 0.037 0.000 1.409 16 I HN 0.425 8.695 8.210 0.100 0.000 0.507 17 V N 7.466 127.336 119.914 -0.073 0.000 2.445 17 V HA 0.480 4.603 4.120 -0.211 -0.129 0.283 17 V C -1.974 174.039 176.094 -0.134 0.000 1.014 17 V CA -2.595 59.572 62.300 -0.223 0.000 0.852 17 V CB 2.778 34.225 31.823 -0.626 0.000 1.021 17 V HN 0.612 8.791 8.190 -0.017 0.000 0.435 18 R N 9.019 129.461 120.500 -0.096 0.000 2.309 18 R HA 0.091 4.609 4.340 -0.045 -0.205 0.331 18 R C 0.274 176.532 176.300 -0.070 0.000 1.116 18 R CA -0.795 55.269 56.100 -0.060 0.000 0.970 18 R CB -0.377 29.899 30.300 -0.039 0.000 1.024 18 R HN -0.196 8.016 8.270 -0.097 0.000 0.472 19 V N 6.192 126.071 119.914 -0.058 0.000 2.673 19 V HA -0.347 3.857 4.120 -0.061 -0.121 0.303 19 V C -0.946 175.134 176.094 -0.023 0.000 1.046 19 V CA 1.626 63.901 62.300 -0.043 0.000 1.126 19 V CB 0.126 31.939 31.823 -0.018 0.000 0.934 19 V HN -0.060 8.104 8.190 -0.044 0.000 0.487 20 Q N 6.742 126.530 119.800 -0.020 0.000 2.454 20 Q HA 0.252 4.588 4.340 -0.006 0.000 0.255 20 Q C -1.341 174.659 176.000 -0.000 0.000 1.034 20 Q CA -1.171 54.626 55.803 -0.011 0.000 0.736 20 Q CB 1.373 30.101 28.738 -0.017 0.000 1.210 20 Q HN 0.502 8.655 8.270 -0.026 0.102 0.500 21 G N 1.644 110.451 108.800 0.012 0.000 2.350 21 G HA2 -0.186 3.784 3.960 0.016 0.000 0.305 21 G HA3 -0.186 3.788 3.960 0.023 0.000 0.305 21 G C -2.940 171.986 174.900 0.044 0.000 1.479 21 G CA -0.375 44.738 45.100 0.023 0.000 0.949 21 G HN -0.225 8.073 8.290 0.014 0.000 0.651 22 D N -1.582 118.854 120.400 0.059 0.000 2.432 22 D HA 0.068 4.777 4.640 0.114 0.000 0.258 22 D C -1.099 175.280 176.300 0.132 0.000 1.146 22 D CA -1.125 52.939 54.000 0.108 0.000 1.015 22 D CB 2.250 43.117 40.800 0.113 0.000 1.107 22 D HN 0.037 8.435 8.370 0.046 0.000 0.529 23 I N 0.602 121.300 120.570 0.213 0.000 2.542 23 I HA 0.225 4.481 4.170 0.144 0.000 0.278 23 I C -2.003 174.288 176.117 0.291 0.000 1.069 23 I CA -0.628 60.784 61.300 0.187 0.000 1.100 23 I CB 1.009 39.080 38.000 0.118 0.000 1.204 23 I HN 0.191 8.581 8.210 0.300 0.000 0.470 24 D N 5.369 125.920 120.400 0.252 0.000 2.666 24 D HA 0.169 4.984 4.640 0.293 0.000 0.252 24 D C 0.289 176.662 176.300 0.121 0.000 1.143 24 D CA -1.537 52.609 54.000 0.244 0.000 1.096 24 D CB 1.658 42.588 40.800 0.216 0.000 1.260 24 D HN -0.273 8.210 8.370 0.189 0.000 0.633 25 A N -0.914 121.936 122.820 0.051 0.000 2.225 25 A HA -0.168 4.137 4.320 -0.025 0.000 0.215 25 A C 0.645 178.151 177.584 -0.130 0.000 1.164 25 A CA 1.912 53.916 52.037 -0.055 0.000 0.710 25 A CB -0.512 18.413 19.000 -0.124 0.000 0.780 25 A HN 0.395 8.586 8.150 0.068 0.000 0.473 26 Y N -4.435 115.880 120.300 0.025 0.000 2.519 26 Y HA -0.066 4.490 4.550 0.009 0.000 0.287 26 Y C 0.457 176.366 175.900 0.014 0.000 1.128 26 Y CA 2.329 60.436 58.100 0.012 0.000 1.282 26 Y CB 0.573 39.032 38.460 -0.001 0.000 1.027 26 Y HN -0.230 8.466 8.280 0.150 -0.326 0.551 27 N N -3.986 114.804 118.700 0.150 0.000 2.428 27 N HA 0.220 5.021 4.740 0.103 0.000 0.249 27 N C 1.135 176.688 175.510 0.072 0.000 1.092 27 N CA 0.670 53.785 53.050 0.108 0.000 0.833 27 N CB 2.978 41.528 38.487 0.105 0.000 1.575 27 N HN -0.526 7.771 8.380 0.132 0.161 0.476 28 S N 1.657 117.399 115.700 0.069 0.000 2.387 28 S HA -0.394 4.106 4.470 0.050 0.000 0.230 28 S C 1.841 176.459 174.600 0.030 0.000 1.035 28 S CA 4.820 63.050 58.200 0.049 0.000 1.014 28 S CB -0.549 62.681 63.200 0.048 0.000 0.836 28 S HN 0.640 9.001 8.310 0.084 0.000 0.466 29 S N 1.288 117.001 115.700 0.022 0.000 2.402 29 S HA -0.295 4.176 4.470 0.001 0.000 0.233 29 S C 1.460 176.070 174.600 0.018 0.000 1.030 29 S CA 3.693 61.898 58.200 0.009 0.000 1.003 29 S CB -0.151 63.047 63.200 -0.004 0.000 0.813 29 S HN 0.273 8.583 8.310 0.024 0.015 0.477 30 E N -0.434 119.783 120.200 0.029 0.000 2.279 30 E HA 0.027 4.390 4.350 0.023 0.000 0.199 30 E C 1.800 178.414 176.600 0.024 0.000 0.893 30 E CA 0.947 57.364 56.400 0.028 0.000 0.978 30 E CB 0.552 30.275 29.700 0.039 0.000 0.964 30 E HN -0.294 7.926 8.360 0.039 0.164 0.486 31 L N 1.276 122.515 121.223 0.027 0.000 2.103 31 L HA -0.440 3.909 4.340 0.015 0.000 0.215 31 L C 1.477 178.360 176.870 0.022 0.000 1.080 31 L CA 3.883 58.737 54.840 0.023 0.000 0.764 31 L CB -0.013 42.064 42.059 0.030 0.000 0.890 31 L HN 0.473 8.724 8.230 0.035 0.000 0.435 32 K N -1.232 119.179 120.400 0.018 0.000 1.985 32 K HA -0.448 3.874 4.320 0.004 0.000 0.210 32 K C 1.557 178.160 176.600 0.006 0.000 1.047 32 K CA 3.766 60.057 56.287 0.007 0.000 0.932 32 K CB -0.220 32.281 32.500 0.001 0.000 0.716 32 K HN -0.043 8.207 8.250 0.021 0.013 0.439 33 E N -2.108 118.097 120.200 0.008 0.000 2.274 33 E HA -0.227 4.122 4.350 -0.001 0.000 0.194 33 E C 2.725 179.336 176.600 0.019 0.000 0.996 33 E CA 2.609 59.014 56.400 0.007 0.000 0.840 33 E CB -0.814 28.889 29.700 0.006 0.000 0.772 33 E HN -0.403 7.963 8.360 0.011 0.000 0.491 34 Q N -0.396 119.421 119.800 0.027 0.000 2.204 34 Q HA -0.110 4.254 4.340 0.040 0.000 0.198 34 Q C 2.597 178.647 176.000 0.084 0.000 0.946 34 Q CA 2.563 58.390 55.803 0.041 0.000 0.859 34 Q CB 0.417 29.168 28.738 0.021 0.000 0.946 34 Q HN -0.219 8.018 8.270 0.023 0.047 0.474 35 L N 0.345 121.619 121.223 0.085 0.000 2.093 35 L HA -0.389 4.141 4.340 0.316 0.000 0.208 35 L C 1.830 178.773 176.870 0.122 0.000 1.085 35 L CA 3.676 58.621 54.840 0.177 0.000 0.755 35 L CB -0.378 41.754 42.059 0.120 0.000 0.904 35 L HN 0.099 8.359 8.230 0.049 0.000 0.435 36 R N -2.496 118.018 120.500 0.024 0.000 2.120 36 R HA -0.381 3.912 4.340 -0.079 0.000 0.234 36 R C 2.362 178.656 176.300 -0.010 0.000 1.123 36 R CA 3.618 59.700 56.100 -0.029 0.000 0.975 36 R CB -0.452 29.825 30.300 -0.039 0.000 0.866 36 R HN 0.336 8.512 8.270 0.019 0.105 0.446 37 N N -0.471 118.250 118.700 0.035 0.000 2.058 37 N HA -0.279 4.470 4.740 0.014 0.000 0.191 37 N C 1.538 177.095 175.510 0.078 0.000 1.037 37 N CA 3.434 56.511 53.050 0.045 0.000 0.848 37 N CB 0.122 38.642 38.487 0.056 0.000 1.021 37 N HN -0.657 7.664 8.380 0.046 0.087 0.422 38 F N 2.875 122.805 119.950 -0.033 0.000 2.087 38 F HA -0.237 4.280 4.527 -0.017 0.000 0.299 38 F C 2.252 178.031 175.800 -0.034 0.000 1.100 38 F CA 2.689 60.673 58.000 -0.027 0.000 1.226 38 F CB -0.181 38.806 39.000 -0.022 0.000 0.983 38 F HN 0.328 8.670 8.300 0.258 0.113 0.479 39 I N -2.855 117.481 120.570 -0.390 0.000 2.264 39 I HA -0.614 3.054 4.170 -0.837 0.000 0.248 39 I C 1.759 177.698 176.117 -0.295 0.000 1.111 39 I CA 3.881 64.874 61.300 -0.511 0.000 1.382 39 I CB -1.582 36.206 38.000 -0.354 0.000 1.060 39 I HN 0.416 8.544 8.210 -0.136 0.000 0.418 40 S N -0.811 114.792 115.700 -0.162 0.000 2.388 40 S HA 0.025 4.655 4.470 -0.106 -0.224 0.223 40 S C 1.787 176.344 174.600 -0.072 0.000 1.034 40 S CA 2.781 60.921 58.200 -0.099 0.000 0.963 40 S CB 0.113 63.277 63.200 -0.060 0.000 0.827 40 S HN -0.109 7.991 8.310 -0.121 0.138 0.481 41 T N -1.290 113.241 114.554 -0.038 0.000 2.821 41 T HA -0.150 4.200 4.350 0.001 0.000 0.267 41 T C 1.188 175.886 174.700 -0.003 0.000 1.046 41 T CA 1.971 64.075 62.100 0.006 0.000 1.139 41 T CB 0.502 69.407 68.868 0.061 0.000 0.871 41 T HN -0.292 7.934 8.240 -0.023 0.000 0.454 42 T N 3.366 117.891 114.554 -0.048 0.000 2.834 42 T HA -0.121 4.479 4.350 0.047 -0.222 0.298 42 T C 0.012 174.676 174.700 -0.059 0.000 0.966 42 T CA 0.914 62.993 62.100 -0.036 0.000 1.141 42 T CB 1.536 70.333 68.868 -0.117 0.000 0.905 42 T HN -0.239 7.934 8.240 -0.113 0.000 0.535 43 S N 7.885 123.577 115.700 -0.015 0.000 2.528 43 S HA 0.000 4.451 4.470 -0.032 0.000 0.219 43 S C -0.926 173.664 174.600 -0.016 0.000 0.985 43 S CA 0.292 58.482 58.200 -0.018 0.000 0.914 43 S CB 0.077 63.275 63.200 -0.002 0.000 0.776 43 S HN 0.389 9.154 8.310 0.015 -0.446 0.526 44 K N 1.499 121.895 120.400 -0.006 0.000 2.322 44 K HA -0.034 4.290 4.320 0.007 0.000 0.283 44 K C 0.322 176.912 176.600 -0.016 0.000 1.042 44 K CA -0.829 55.460 56.287 0.004 0.000 0.958 44 K CB -0.255 32.265 32.500 0.033 0.000 0.984 44 K HN -0.896 7.441 8.250 0.003 -0.085 0.473 45 K N 1.121 121.516 120.400 -0.008 0.000 2.362 45 K HA -0.255 4.045 4.320 -0.033 0.000 0.200 45 K C -0.099 176.506 176.600 0.008 0.000 1.046 45 K CA 1.911 58.191 56.287 -0.011 0.000 0.952 45 K CB -0.049 32.449 32.500 -0.002 0.000 0.753 45 K HN 0.489 8.739 8.250 -0.000 0.000 0.466 46 K N -0.859 119.556 120.400 0.026 0.000 2.299 46 K HA 0.196 4.549 4.320 0.055 0.000 0.268 46 K C -2.020 174.628 176.600 0.080 0.000 1.075 46 K CA -1.566 54.751 56.287 0.050 0.000 0.936 46 K CB -0.365 32.161 32.500 0.044 0.000 1.228 46 K HN -0.386 7.840 8.250 0.025 0.039 0.454 47 I N 5.654 126.290 120.570 0.111 0.000 2.353 47 I HA 0.399 4.930 4.170 0.258 -0.206 0.293 47 I C -0.859 175.374 176.117 0.194 0.000 0.992 47 I CA -1.062 60.363 61.300 0.209 0.000 1.268 47 I CB 1.822 39.953 38.000 0.217 0.000 1.387 47 I HN 0.257 8.530 8.210 0.105 0.000 0.478 48 V N 8.013 128.043 119.914 0.194 0.000 2.385 48 V HA 0.179 4.481 4.120 0.057 -0.147 0.277 48 V C -1.943 174.217 176.094 0.109 0.000 1.012 48 V CA -0.781 61.581 62.300 0.103 0.000 0.832 48 V CB 1.271 33.133 31.823 0.066 0.000 1.028 48 V HN 0.875 9.115 8.190 0.249 0.099 0.436 49 L N 8.780 130.065 121.223 0.103 0.000 2.401 49 L HA 0.276 4.670 4.340 0.089 0.000 0.283 49 L C -1.845 175.042 176.870 0.028 0.000 1.151 49 L CA -1.284 53.614 54.840 0.098 0.000 0.942 49 L CB 0.178 42.349 42.059 0.187 0.000 1.283 49 L HN 0.436 8.592 8.230 0.058 0.109 0.442 50 D N 7.980 128.385 120.400 0.008 0.000 2.344 50 D HA 0.062 4.826 4.640 0.002 -0.122 0.253 50 D C -0.532 175.767 176.300 -0.003 0.000 1.255 50 D CA 0.209 54.209 54.000 -0.001 0.000 0.894 50 D CB -0.181 40.616 40.800 -0.006 0.000 1.067 50 D HN -0.082 8.287 8.370 -0.002 0.000 0.492 51 L N 3.842 125.068 121.223 0.005 0.000 2.672 51 L HA 0.120 4.466 4.340 0.010 0.000 0.236 51 L C 0.675 177.551 176.870 0.009 0.000 1.186 51 L CA -1.124 53.723 54.840 0.010 0.000 0.977 51 L CB -1.927 40.143 42.059 0.018 0.000 1.203 51 L HN 0.505 8.640 8.230 0.005 0.098 0.448 52 S N -1.558 114.144 115.700 0.004 0.000 2.528 52 S HA -0.160 4.424 4.470 0.006 -0.110 0.244 52 S C 0.960 175.564 174.600 0.007 0.000 0.982 52 S CA 2.556 60.759 58.200 0.004 0.000 0.953 52 S CB -0.652 62.548 63.200 0.001 0.000 0.754 52 S HN -0.112 8.096 8.310 0.000 0.102 0.529 53 S N -1.559 114.146 115.700 0.008 0.000 2.604 53 S HA 0.148 4.624 4.470 0.011 0.000 0.235 53 S C -0.343 174.270 174.600 0.023 0.000 1.043 53 S CA 0.077 58.284 58.200 0.011 0.000 0.997 53 S CB 1.516 64.718 63.200 0.004 0.000 0.956 53 S HN -0.311 7.918 8.310 0.007 0.085 0.535 54 V N 2.090 122.022 119.914 0.028 0.000 2.732 54 V HA 0.082 4.412 4.120 0.056 -0.176 0.297 54 V C -0.523 175.602 176.094 0.051 0.000 1.060 54 V CA -0.268 62.060 62.300 0.046 0.000 1.038 54 V CB 0.455 32.305 31.823 0.045 0.000 1.003 54 V HN -0.238 7.838 8.190 0.022 0.127 0.481 55 S N 1.740 117.487 115.700 0.078 0.000 3.330 55 S HA -0.059 4.442 4.470 0.053 0.000 0.259 55 S C -1.206 173.464 174.600 0.116 0.000 1.095 55 S CA 0.039 58.287 58.200 0.081 0.000 0.841 55 S CB 1.568 64.815 63.200 0.079 0.000 0.890 55 S HN 0.033 8.406 8.310 0.106 0.000 0.446 56 Y N 1.047 121.357 120.300 0.017 0.000 2.323 56 Y HA 0.048 4.609 4.550 0.018 0.000 0.331 56 Y C -2.314 173.601 175.900 0.025 0.000 1.092 56 Y CA 0.316 58.428 58.100 0.020 0.000 1.150 56 Y CB 1.329 39.802 38.460 0.021 0.000 1.200 56 Y HN -0.292 8.141 8.280 0.254 0.000 0.472 57 M N 7.650 127.033 119.600 -0.362 0.000 2.182 57 M HA 0.357 5.037 4.480 -0.026 -0.216 0.266 57 M C -2.021 174.052 176.300 -0.378 0.000 0.989 57 M CA -0.902 54.272 55.300 -0.210 0.000 1.003 57 M CB 2.413 34.967 32.600 -0.077 0.000 1.812 57 M HN 0.134 7.984 8.290 -0.733 0.000 0.472 61 G N 1.143 109.964 108.800 0.035 0.000 2.403 61 G HA2 -0.156 3.832 3.960 0.047 0.000 0.216 61 G HA3 -0.156 3.828 3.960 0.040 0.000 0.216 61 G C 0.279 175.209 174.900 0.049 0.000 1.154 61 G CA 1.745 46.870 45.100 0.042 0.000 0.784 61 G HN -0.172 8.011 8.290 0.029 0.124 0.538 62 L N 1.018 122.266 121.223 0.042 0.000 1.976 62 L HA -0.231 4.166 4.340 0.096 0.000 0.209 62 L C 2.037 178.969 176.870 0.102 0.000 1.071 62 L CA 3.016 57.898 54.840 0.071 0.000 0.746 62 L CB -0.472 41.609 42.059 0.037 0.000 0.890 62 L HN -0.379 7.862 8.230 0.020 0.000 0.432 63 G N -5.276 103.565 108.800 0.068 0.000 2.450 63 G HA2 -0.435 3.578 3.960 0.089 0.000 0.220 63 G HA3 -0.435 3.552 3.960 0.045 0.000 0.220 63 G C 1.231 176.164 174.900 0.055 0.000 1.130 63 G CA 2.376 47.516 45.100 0.067 0.000 0.760 63 G HN 0.370 8.687 8.290 0.046 0.000 0.557 64 T N 4.480 119.059 114.554 0.041 0.000 2.684 64 T HA -0.393 3.957 4.350 -0.001 0.000 0.267 64 T C 1.815 176.512 174.700 -0.005 0.000 1.036 64 T CA 5.048 67.158 62.100 0.016 0.000 1.148 64 T CB -0.358 68.524 68.868 0.022 0.000 0.863 64 T HN -0.600 7.554 8.240 0.045 0.113 0.436 65 L N -0.212 121.034 121.223 0.039 0.000 2.079 65 L HA -0.320 3.993 4.340 -0.044 0.000 0.210 65 L C 1.951 178.712 176.870 -0.181 0.000 1.081 65 L CA 2.893 57.715 54.840 -0.030 0.000 0.752 65 L CB -0.521 41.592 42.059 0.091 0.000 0.896 65 L HN -0.558 7.723 8.230 0.085 0.000 0.433 66 V N -0.831 119.153 119.914 0.117 0.000 2.407 66 V HA -0.519 3.849 4.120 0.413 0.000 0.248 66 V C 2.071 178.173 176.094 0.013 0.000 1.055 66 V CA 4.060 66.491 62.300 0.218 0.000 1.049 66 V CB -0.553 31.428 31.823 0.265 0.000 0.662 66 V HN -0.716 7.502 8.190 0.179 0.079 0.455 67 V N 0.189 120.076 119.914 -0.044 0.000 2.255 67 V HA -0.503 3.582 4.120 -0.059 0.000 0.247 67 V C 1.979 177.945 176.094 -0.213 0.000 1.051 67 V CA 3.935 66.180 62.300 -0.091 0.000 1.018 67 V CB -1.020 30.764 31.823 -0.065 0.000 0.641 67 V HN -0.109 7.977 8.190 -0.017 0.095 0.445 68 I N -1.847 118.515 120.570 -0.347 0.000 2.208 68 I HA -0.417 3.507 4.170 -0.410 0.000 0.245 68 I C 2.353 177.929 176.117 -0.902 0.000 1.097 68 I CA 1.710 62.648 61.300 -0.603 0.000 1.363 68 I CB -2.058 35.536 38.000 -0.676 0.000 1.051 68 I HN 0.118 8.167 8.210 -0.269 0.000 0.413 69 L N 0.390 121.055 121.223 -0.929 0.000 1.994 69 L HA -0.444 3.445 4.340 -0.752 0.000 0.208 69 L C 1.652 178.392 176.870 -0.217 0.000 1.071 69 L CA 4.088 58.613 54.840 -0.526 0.000 0.745 69 L CB -0.951 41.134 42.059 0.044 0.000 0.892 69 L HN 0.091 7.853 8.230 -0.766 0.008 0.431 70 K N -1.123 119.199 120.400 -0.130 0.000 2.152 70 K HA -0.457 3.851 4.320 -0.020 0.000 0.206 70 K C 2.204 178.742 176.600 -0.103 0.000 1.048 70 K CA 3.789 60.036 56.287 -0.066 0.000 0.933 70 K CB -0.348 32.133 32.500 -0.032 0.000 0.721 70 K HN -0.556 7.622 8.250 -0.120 0.000 0.447 71 D N -0.935 119.365 120.400 -0.166 0.000 2.183 71 D HA -0.197 4.375 4.640 -0.114 0.000 0.203 71 D C 1.948 178.142 176.300 -0.176 0.000 0.969 71 D CA 3.615 57.519 54.000 -0.160 0.000 0.842 71 D CB -0.140 40.556 40.800 -0.174 0.000 0.957 71 D HN -0.356 7.868 8.370 -0.218 0.015 0.484 72 A N 0.305 122.985 122.820 -0.233 0.000 1.883 72 A HA -0.414 3.792 4.320 -0.190 0.000 0.217 72 A C 2.128 179.659 177.584 -0.088 0.000 1.186 72 A CA 3.461 55.390 52.037 -0.180 0.000 0.624 72 A CB -0.570 18.319 19.000 -0.185 0.000 0.822 72 A HN -0.035 7.824 8.150 -0.317 0.100 0.444 73 K N -2.177 118.188 120.400 -0.058 0.000 2.097 73 K HA -0.167 4.148 4.320 -0.008 0.000 0.205 73 K C 3.182 179.763 176.600 -0.030 0.000 1.050 73 K CA 1.646 57.921 56.287 -0.020 0.000 0.938 73 K CB -0.544 31.960 32.500 0.008 0.000 0.718 73 K HN -0.202 8.004 8.250 -0.073 0.000 0.442 74 I N 1.504 122.047 120.570 -0.046 0.000 2.118 74 I HA -0.509 3.642 4.170 -0.032 0.000 0.241 74 I C 1.374 177.462 176.117 -0.048 0.000 1.070 74 I CA 3.317 64.590 61.300 -0.045 0.000 1.327 74 I CB -0.228 37.740 38.000 -0.053 0.000 1.034 74 I HN -0.074 8.101 8.210 -0.058 0.000 0.405 75 N N -3.642 115.018 118.700 -0.066 0.000 2.571 75 N HA -0.182 4.522 4.740 -0.059 0.000 0.189 75 N C 0.131 175.610 175.510 -0.051 0.000 1.154 75 N CA 0.862 53.872 53.050 -0.068 0.000 0.907 75 N CB 0.978 39.403 38.487 -0.103 0.000 0.977 75 N HN -0.215 8.052 8.380 -0.084 0.063 0.449 76 G N -1.200 107.577 108.800 -0.038 0.000 2.295 76 G HA2 -0.361 3.651 3.960 -0.013 0.000 0.287 76 G HA3 -0.361 3.587 3.960 -0.019 0.000 0.287 76 G C -1.213 173.676 174.900 -0.019 0.000 1.055 76 G CA 0.709 45.796 45.100 -0.021 0.000 0.922 76 G HN -0.480 7.562 8.290 -0.040 0.224 0.503 77 K N -2.766 117.620 120.400 -0.023 0.000 2.378 77 K HA 0.641 4.957 4.320 -0.006 0.000 0.244 77 K C -1.478 175.136 176.600 0.023 0.000 1.039 77 K CA -2.112 54.166 56.287 -0.015 0.000 0.863 77 K CB 2.647 35.116 32.500 -0.052 0.000 1.326 77 K HN -0.285 7.832 8.250 -0.032 0.113 0.460 78 E N -0.615 119.613 120.200 0.045 0.000 2.345 78 E HA -0.005 4.408 4.350 0.106 0.000 0.259 78 E C -1.727 174.984 176.600 0.184 0.000 1.117 78 E CA 0.760 57.219 56.400 0.097 0.000 0.913 78 E CB 1.339 31.084 29.700 0.074 0.000 1.057 78 E HN 0.138 8.408 8.360 0.028 0.106 0.432 79 F N 0.333 120.294 119.950 0.019 0.000 2.607 79 F HA 0.226 4.748 4.527 -0.008 0.000 0.322 79 F C -2.700 173.142 175.800 0.070 0.000 1.176 79 F CA -0.814 57.193 58.000 0.011 0.000 0.977 79 F CB 2.387 41.363 39.000 -0.040 0.000 1.242 79 F HN -0.023 8.418 8.300 0.234 0.000 0.465 80 I N 4.544 124.997 120.570 -0.195 0.000 2.828 80 I HA 0.862 5.162 4.170 -0.265 -0.288 0.302 80 I C -1.742 174.187 176.117 -0.313 0.000 1.101 80 I CA -1.799 59.360 61.300 -0.235 0.000 1.031 80 I CB 4.402 42.371 38.000 -0.052 0.000 1.231 80 I HN -0.062 8.148 8.210 0.001 0.000 0.427 81 L N 1.434 122.511 121.223 -0.243 0.000 2.279 81 L HA 0.556 5.032 4.340 -0.110 -0.202 0.262 81 L C -1.445 175.390 176.870 -0.058 0.000 1.019 81 L CA -1.264 53.489 54.840 -0.145 0.000 0.823 81 L CB 3.028 45.005 42.059 -0.136 0.000 1.358 81 L HN -0.040 8.076 8.230 -0.191 0.000 0.432 82 S N -1.737 113.947 115.700 -0.026 0.000 2.607 82 S HA 0.655 5.355 4.470 -0.012 -0.237 0.273 82 S C -0.758 173.840 174.600 -0.004 0.000 1.148 82 S CA -1.525 56.669 58.200 -0.011 0.000 0.833 82 S CB 2.013 65.212 63.200 -0.002 0.000 1.130 82 S HN 0.356 8.654 8.310 -0.021 0.000 0.470 83 S N 0.293 115.992 115.700 -0.001 0.000 3.812 83 S HA -0.374 4.097 4.470 0.002 0.000 0.341 83 S C -1.282 173.321 174.600 0.004 0.000 1.057 83 S CA 1.335 59.536 58.200 0.002 0.000 1.015 83 S CB -1.870 61.331 63.200 0.002 0.000 0.893 83 S HN 0.343 8.651 8.310 -0.002 0.000 0.476 84 L N 0.053 121.278 121.223 0.003 0.000 2.565 84 L HA -0.132 4.212 4.340 0.006 0.000 0.275 84 L C 0.350 177.223 176.870 0.005 0.000 1.137 84 L CA -0.784 54.058 54.840 0.004 0.000 0.915 84 L CB -2.482 39.578 42.059 0.001 0.000 1.232 84 L HN 0.057 8.288 8.230 0.000 0.000 0.473 85 K N 4.153 124.558 120.400 0.008 0.000 2.230 85 K HA -0.079 4.247 4.320 0.009 0.000 0.253 85 K C 1.383 177.987 176.600 0.006 0.000 1.008 85 K CA 0.198 56.491 56.287 0.009 0.000 0.910 85 K CB 0.621 33.131 32.500 0.016 0.000 0.994 85 K HN 0.091 8.347 8.250 0.010 0.000 0.495 86 E N 2.103 122.307 120.200 0.006 0.000 2.070 86 E HA -0.433 3.918 4.350 0.001 0.000 0.197 86 E C 2.238 178.838 176.600 -0.001 0.000 1.004 86 E CA 4.073 60.475 56.400 0.003 0.000 0.805 86 E CB -0.184 29.519 29.700 0.006 0.000 0.744 86 E HN 0.594 8.959 8.360 0.009 0.000 0.451 87 S N -0.325 115.376 115.700 0.000 0.000 2.404 87 S HA -0.297 4.162 4.470 -0.018 0.000 0.216 87 S C 2.047 176.635 174.600 -0.021 0.000 1.039 87 S CA 3.006 61.199 58.200 -0.012 0.000 1.062 87 S CB -0.317 62.881 63.200 -0.003 0.000 1.046 87 S HN -0.093 8.222 8.310 0.008 0.000 0.415 88 I N 1.081 121.643 120.570 -0.012 0.000 2.145 88 I HA -0.471 3.687 4.170 -0.020 0.000 0.244 88 I C 1.797 177.910 176.117 -0.006 0.000 1.075 88 I CA 2.502 63.797 61.300 -0.009 0.000 1.332 88 I CB -0.853 37.151 38.000 0.007 0.000 1.033 88 I HN -0.055 8.154 8.210 -0.002 0.000 0.410 89 S N -1.309 114.389 115.700 -0.004 0.000 2.359 89 S HA -0.445 4.024 4.470 -0.002 0.000 0.222 89 S C 2.101 176.693 174.600 -0.012 0.000 1.038 89 S CA 3.485 61.682 58.200 -0.005 0.000 1.051 89 S CB -0.109 63.089 63.200 -0.003 0.000 0.944 89 S HN 0.453 8.649 8.310 -0.002 0.113 0.433 90 R N 0.953 121.443 120.500 -0.016 0.000 2.096 90 R HA -0.280 4.048 4.340 -0.019 0.000 0.240 90 R C 2.054 178.333 176.300 -0.035 0.000 1.139 90 R CA 2.417 58.504 56.100 -0.023 0.000 0.952 90 R CB -0.490 29.796 30.300 -0.023 0.000 0.854 90 R HN -0.588 7.674 8.270 -0.014 0.000 0.436 91 I N -3.921 116.627 120.570 -0.037 0.000 3.620 91 I HA -0.242 3.894 4.170 -0.057 0.000 0.305 91 I C -0.719 175.382 176.117 -0.027 0.000 1.243 91 I CA 1.558 62.831 61.300 -0.045 0.000 1.196 91 I CB -1.075 36.891 38.000 -0.057 0.000 1.004 91 I HN -0.412 7.657 8.210 -0.031 0.123 0.487 92 L N -2.324 118.884 121.223 -0.025 0.000 2.526 92 L HA 0.081 4.417 4.340 -0.007 0.000 0.210 92 L C 1.156 177.986 176.870 -0.066 0.000 1.048 92 L CA 1.795 56.622 54.840 -0.021 0.000 0.852 92 L CB 1.054 43.119 42.059 0.010 0.000 1.128 92 L HN -0.214 7.777 8.230 -0.024 0.225 0.482 93 K N 0.361 120.731 120.400 -0.051 0.000 2.296 93 K HA -0.096 4.202 4.320 -0.036 0.000 0.200 93 K C 2.882 179.426 176.600 -0.093 0.000 1.048 93 K CA 2.401 58.661 56.287 -0.044 0.000 0.966 93 K CB -0.271 32.223 32.500 -0.011 0.000 0.754 93 K HN -0.370 7.859 8.250 -0.035 0.000 0.466 94 L N -3.749 117.406 121.223 -0.113 0.000 2.261 94 L HA -0.120 4.151 4.340 -0.115 0.000 0.216 94 L C -0.129 176.569 176.870 -0.287 0.000 1.114 94 L CA 2.912 57.665 54.840 -0.146 0.000 0.777 94 L CB -1.326 40.676 42.059 -0.095 0.000 0.910 94 L HN 0.255 8.316 8.230 -0.080 0.121 0.440 95 T N -3.435 110.904 114.554 -0.357 0.000 3.339 95 T HA 0.186 4.088 4.350 -0.748 0.000 0.292 95 T C -1.108 173.216 174.700 -0.626 0.000 1.012 95 T CA -0.602 61.183 62.100 -0.525 0.000 0.937 95 T CB 0.922 69.642 68.868 -0.247 0.000 1.164 95 T HN -0.789 7.289 8.240 -0.239 0.018 0.509 96 H N -3.162 115.856 119.070 -0.087 0.000 2.921 96 H HA -0.462 4.151 4.556 -0.093 -0.112 0.281 96 H C 1.090 176.304 175.328 -0.189 0.000 1.165 96 H CA 1.401 57.383 56.048 -0.110 0.000 1.151 96 H CB -3.246 26.463 29.762 -0.089 0.000 1.311 96 H HN 0.126 7.980 8.280 -0.515 0.117 0.361 97 L N -2.175 118.909 121.223 -0.232 0.000 2.275 97 L HA -0.280 3.666 4.340 -0.657 0.000 0.215 97 L C 0.845 177.468 176.870 -0.412 0.000 1.119 97 L CA 2.485 57.033 54.840 -0.487 0.000 0.790 97 L CB -0.999 40.805 42.059 -0.425 0.000 0.919 97 L HN 0.378 8.472 8.230 -0.205 0.013 0.443 98 D N -1.782 118.513 120.400 -0.176 0.000 2.309 98 D HA -0.243 4.547 4.640 -0.081 -0.199 0.212 98 D C 1.090 177.336 176.300 -0.089 0.000 0.968 98 D CA 2.577 56.519 54.000 -0.097 0.000 0.882 98 D CB -0.407 40.367 40.800 -0.044 0.000 0.918 98 D HN -0.199 8.061 8.370 -0.125 0.035 0.503 99 K N -3.469 116.870 120.400 -0.103 0.000 2.379 99 K HA 0.023 4.313 4.320 -0.051 0.000 0.194 99 K C 1.149 177.689 176.600 -0.100 0.000 1.031 99 K CA 1.258 57.500 56.287 -0.075 0.000 1.037 99 K CB -0.016 32.457 32.500 -0.046 0.000 0.824 99 K HN -0.404 7.626 8.250 -0.115 0.150 0.516 100 I N -1.732 118.699 120.570 -0.233 0.000 2.628 100 I HA -0.174 3.945 4.170 -0.086 0.000 0.255 100 I C 0.355 176.466 176.117 -0.010 0.000 1.119 100 I CA 2.327 63.478 61.300 -0.248 0.000 1.448 100 I CB 1.304 38.955 38.000 -0.581 0.000 1.133 100 I HN -0.421 7.392 8.210 -0.343 0.191 0.438 101 F N -4.859 115.076 119.950 -0.024 0.000 2.698 101 F HA 0.446 5.024 4.527 -0.091 -0.105 0.304 101 F C -0.328 175.352 175.800 -0.199 0.000 1.108 101 F CA -3.783 54.116 58.000 -0.168 0.000 1.263 101 F CB -0.468 38.285 39.000 -0.413 0.000 1.013 101 F HN -0.286 7.779 8.300 -0.391 0.000 0.532 102 K N -1.258 119.150 120.400 0.014 0.000 2.104 102 K HA -0.447 3.980 4.320 -0.020 -0.120 0.393 102 K C -1.818 174.765 176.600 -0.028 0.000 1.666 102 K CA 1.526 57.804 56.287 -0.016 0.000 0.850 102 K CB 0.504 32.997 32.500 -0.011 0.000 1.151 102 K HN -0.285 7.897 8.250 0.005 0.071 0.823 103 I N -3.864 116.690 120.570 -0.027 0.000 3.021 103 I HA 0.352 4.644 4.170 -0.045 -0.148 0.305 103 I C -2.024 174.081 176.117 -0.020 0.000 1.434 103 I CA -1.146 60.137 61.300 -0.029 0.000 0.969 103 I CB 4.840 42.828 38.000 -0.020 0.000 1.328 103 I HN 0.191 8.389 8.210 -0.021 0.000 0.486 104 T N -1.100 113.444 114.554 -0.017 0.000 2.909 104 T HA 0.511 5.034 4.350 -0.007 -0.178 0.299 104 T C -0.403 174.293 174.700 -0.006 0.000 1.073 104 T CA -1.944 60.150 62.100 -0.009 0.000 0.999 104 T CB 3.063 71.927 68.868 -0.007 0.000 1.098 104 T HN 0.369 8.596 8.240 -0.022 0.000 0.477 105 D N 1.329 121.727 120.400 -0.003 0.000 2.084 105 D HA -0.117 4.522 4.640 -0.002 0.000 0.196 105 D C 0.107 176.407 176.300 -0.000 0.000 0.985 105 D CA 3.503 57.502 54.000 -0.001 0.000 0.826 105 D CB 0.489 41.288 40.800 -0.000 0.000 0.978 105 D HN 0.236 8.797 8.370 -0.003 -0.193 0.456 106 T N -7.201 107.354 114.554 0.001 0.000 2.716 106 T HA 0.174 4.526 4.350 0.003 0.000 0.286 106 T C 1.087 175.790 174.700 0.005 0.000 1.052 106 T CA -1.776 60.326 62.100 0.003 0.000 1.024 106 T CB 2.549 71.419 68.868 0.003 0.000 1.349 106 T HN -0.768 7.473 8.240 0.001 0.000 0.525 107 V N 2.438 122.357 119.914 0.007 0.000 2.720 107 V HA -0.270 3.858 4.120 0.012 0.000 0.256 107 V C 1.260 177.359 176.094 0.009 0.000 1.082 107 V CA 2.915 65.221 62.300 0.011 0.000 1.101 107 V CB 0.013 31.844 31.823 0.012 0.000 0.693 107 V HN 0.523 8.718 8.190 0.007 0.000 0.479 108 E N -0.341 119.864 120.200 0.007 0.000 2.418 108 E HA -0.209 4.145 4.350 0.007 0.000 0.197 108 E C 0.786 177.389 176.600 0.005 0.000 1.026 108 E CA 2.076 58.480 56.400 0.006 0.000 0.862 108 E CB -0.176 29.527 29.700 0.005 0.000 0.799 108 E HN -0.361 7.959 8.360 0.006 0.044 0.518 109 E N -2.980 117.223 120.200 0.004 0.000 2.460 109 E HA 0.046 4.398 4.350 0.003 0.000 0.200 109 E C -1.175 175.428 176.600 0.005 0.000 1.011 109 E CA -0.321 56.081 56.400 0.003 0.000 0.912 109 E CB 1.163 30.863 29.700 0.000 0.000 0.953 109 E HN -0.134 8.064 8.360 0.004 0.164 0.494 110 A N 0.000 122.825 122.820 0.008 0.000 2.254 110 A HA 0.000 4.324 4.320 0.007 0.000 0.244 110 A CA 0.000 52.044 52.037 0.011 0.000 0.836 110 A CB 0.000 19.008 19.000 0.014 0.000 0.831 110 A HN 0.000 7.968 8.150 0.008 0.187 0.486