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 1iba_1_A DATA FIRST_RESID 15 DATA SEQUENCE MAPALVAAFG GKENITNLDA CITRLRVSVA DVSKVDQAGL KKLGAAGVVV DATA SEQUENCE AGSGVQAIFG TKSDNLKTEM DEYIRNFG 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 15 M HA 0.000 4.448 4.480 -0.054 0.000 0.000 15 M C 0.000 176.210 176.300 -0.150 0.000 0.000 15 M CA 0.000 55.259 55.300 -0.068 0.000 0.000 15 M CB 0.000 32.572 32.600 -0.046 0.000 0.000 16 A N 1.119 123.832 122.820 -0.178 0.000 1.927 16 A HA -0.111 4.036 4.320 -0.288 0.000 0.220 16 A C -1.085 175.896 177.584 -1.005 0.000 1.185 16 A CA 4.039 55.838 52.037 -0.396 0.000 0.639 16 A CB -2.835 16.089 19.000 -0.127 0.000 0.820 16 A HN 0.330 8.424 8.150 -0.094 0.000 0.451 17 P HA -0.143 3.496 4.420 -1.302 0.000 0.229 17 P C -0.325 176.796 177.300 -0.298 0.000 1.160 17 P CA 1.182 63.911 63.100 -0.618 0.000 0.777 17 P CB -0.247 31.457 31.700 0.007 0.000 0.814 18 A N -3.113 119.586 122.820 -0.202 0.000 2.267 18 A HA 0.133 4.385 4.320 -0.112 0.000 0.213 18 A C 1.497 179.004 177.584 -0.129 0.000 1.192 18 A CA 0.834 52.798 52.037 -0.122 0.000 0.851 18 A CB 0.331 19.301 19.000 -0.050 0.000 0.881 18 A HN -0.165 7.731 8.150 -0.195 0.137 0.494 19 L N 0.611 121.721 121.223 -0.188 0.000 2.013 19 L HA -0.130 4.168 4.340 -0.071 0.000 0.204 19 L C 1.909 178.743 176.870 -0.059 0.000 1.081 19 L CA 2.961 57.737 54.840 -0.107 0.000 0.751 19 L CB -0.933 41.067 42.059 -0.098 0.000 0.901 19 L HN 0.005 7.905 8.230 -0.312 0.143 0.440 20 V N -0.783 119.098 119.914 -0.056 0.000 2.357 20 V HA -0.591 3.565 4.120 0.059 0.000 0.257 20 V C 0.755 176.859 176.094 0.018 0.000 1.082 20 V CA 3.739 66.057 62.300 0.030 0.000 1.078 20 V CB -0.303 31.593 31.823 0.121 0.000 0.663 20 V HN -0.332 7.787 8.190 -0.119 0.000 0.455 21 A N -2.378 120.426 122.820 -0.027 0.000 1.898 21 A HA -0.243 4.122 4.320 -0.018 -0.055 0.216 21 A C 1.943 179.534 177.584 0.012 0.000 1.181 21 A CA 2.718 54.740 52.037 -0.024 0.000 0.620 21 A CB -1.042 17.918 19.000 -0.067 0.000 0.819 21 A HN -0.015 7.991 8.150 -0.075 0.099 0.442 22 A N -1.874 120.956 122.820 0.017 0.000 2.148 22 A HA -0.201 4.135 4.320 0.026 0.000 0.222 22 A C 0.216 177.894 177.584 0.157 0.000 1.161 22 A CA 2.563 54.628 52.037 0.047 0.000 0.662 22 A CB -0.354 18.650 19.000 0.008 0.000 0.799 22 A HN 0.162 8.212 8.150 -0.013 0.092 0.466 23 F N -4.104 115.825 119.950 -0.034 0.000 2.157 23 F HA 0.088 4.601 4.527 -0.023 0.000 0.277 23 F C 1.874 177.657 175.800 -0.028 0.000 0.904 23 F CA 0.873 58.857 58.000 -0.026 0.000 1.121 23 F CB 1.765 40.754 39.000 -0.020 0.000 1.195 23 F HN -0.750 7.609 8.300 0.176 0.047 0.726 24 G N -0.270 108.548 108.800 0.030 0.000 2.443 24 G HA2 -0.256 3.602 3.960 -0.170 0.000 0.219 24 G HA3 -0.256 3.666 3.960 -0.063 0.000 0.219 24 G C 0.397 175.264 174.900 -0.055 0.000 1.131 24 G CA 1.606 46.660 45.100 -0.078 0.000 0.775 24 G HN -0.299 8.058 8.290 0.111 0.000 0.547 25 G N -1.928 106.862 108.800 -0.016 0.000 3.088 25 G HA2 0.019 3.955 3.960 -0.039 0.000 0.212 25 G HA3 0.019 3.987 3.960 -0.029 -0.025 0.212 25 G C 0.055 174.942 174.900 -0.022 0.000 1.173 25 G CA -0.547 44.536 45.100 -0.027 0.000 0.779 25 G HN -0.664 7.515 8.290 0.015 0.120 0.540 26 K N 3.448 123.842 120.400 -0.009 0.000 2.187 26 K HA 0.160 4.481 4.320 0.001 0.000 0.242 26 K C -0.100 176.479 176.600 -0.035 0.000 1.179 26 K CA -1.887 54.400 56.287 -0.001 0.000 1.097 26 K CB -2.151 30.381 32.500 0.054 0.000 1.634 26 K HN -0.560 7.491 8.250 -0.011 0.192 0.335 27 E N 2.563 122.741 120.200 -0.037 0.000 2.209 27 E HA -0.393 3.922 4.350 -0.059 0.000 0.196 27 E C 0.494 177.070 176.600 -0.040 0.000 0.993 27 E CA 2.720 59.093 56.400 -0.044 0.000 0.819 27 E CB -0.760 28.917 29.700 -0.037 0.000 0.745 27 E HN -0.247 8.064 8.360 -0.032 0.029 0.477 28 N N -1.095 117.589 118.700 -0.026 0.000 2.242 28 N HA -0.263 4.466 4.740 -0.018 0.000 0.191 28 N C 0.271 175.766 175.510 -0.026 0.000 1.005 28 N CA 0.864 53.902 53.050 -0.019 0.000 0.877 28 N CB 0.037 38.520 38.487 -0.006 0.000 0.983 28 N HN -0.188 8.168 8.380 -0.021 0.012 0.439 29 I N -1.692 118.853 120.570 -0.043 0.000 3.153 29 I HA -0.227 3.917 4.170 -0.042 0.000 0.330 29 I C 1.713 177.799 176.117 -0.051 0.000 1.198 29 I CA 0.502 61.764 61.300 -0.065 0.000 1.475 29 I CB -0.321 37.593 38.000 -0.143 0.000 1.295 29 I HN -0.043 7.992 8.210 -0.047 0.146 0.540 30 T N 6.611 121.143 114.554 -0.037 0.000 2.851 30 T HA -0.160 4.177 4.350 -0.023 0.000 0.262 30 T C -0.163 174.517 174.700 -0.034 0.000 1.043 30 T CA 1.972 64.056 62.100 -0.026 0.000 1.140 30 T CB 0.724 69.586 68.868 -0.011 0.000 0.872 30 T HN 0.418 8.640 8.240 -0.029 0.000 0.446 31 N N -1.066 117.606 118.700 -0.047 0.000 2.225 31 N HA 0.227 4.944 4.740 -0.039 0.000 0.298 31 N C -2.471 172.994 175.510 -0.074 0.000 1.076 31 N CA -0.155 52.867 53.050 -0.046 0.000 0.792 31 N CB 2.805 41.275 38.487 -0.028 0.000 1.498 31 N HN -0.593 7.755 8.380 -0.054 0.000 0.474 32 L N 1.030 122.213 121.223 -0.066 0.000 2.543 32 L HA 0.184 4.633 4.340 -0.103 -0.171 0.265 32 L C -1.628 175.217 176.870 -0.042 0.000 0.945 32 L CA -0.281 54.510 54.840 -0.082 0.000 0.869 32 L CB 3.502 45.496 42.059 -0.107 0.000 1.294 32 L HN 0.364 8.566 8.230 -0.047 0.000 0.405 33 D N 6.130 126.516 120.400 -0.023 0.000 2.736 33 D HA 0.154 4.794 4.640 -0.000 0.000 0.293 33 D C -0.891 175.425 176.300 0.028 0.000 1.241 33 D CA -0.662 53.340 54.000 0.003 0.000 0.965 33 D CB -0.035 40.771 40.800 0.010 0.000 0.992 33 D HN -0.098 8.223 8.370 -0.029 0.032 0.510 34 A N 0.253 123.088 122.820 0.025 0.000 2.531 34 A HA -0.207 4.171 4.320 0.097 0.000 0.236 34 A C -1.022 176.617 177.584 0.091 0.000 1.062 34 A CA 0.937 53.014 52.037 0.066 0.000 0.760 34 A CB 0.554 19.576 19.000 0.036 0.000 0.995 34 A HN 0.111 8.262 8.150 0.002 0.000 0.501 35 C N 1.460 120.856 119.300 0.160 0.000 3.295 35 C HA 0.213 4.714 4.460 0.069 0.000 0.341 35 C C 1.579 176.618 174.990 0.082 0.000 1.418 35 C CA -1.151 57.923 59.018 0.094 0.000 1.240 35 C CB 2.266 30.032 27.740 0.043 0.000 1.562 35 C HN -0.008 8.393 8.230 0.284 0.000 0.457 36 I N 0.458 121.023 120.570 -0.008 0.000 2.203 36 I HA -0.319 3.845 4.170 -0.010 0.000 0.237 36 I C -0.215 175.720 176.117 -0.303 0.000 0.993 36 I CA 3.194 64.447 61.300 -0.079 0.000 1.277 36 I CB -1.066 36.882 38.000 -0.088 0.000 0.984 36 I HN 0.584 8.793 8.210 -0.003 0.000 0.402 37 T N -0.267 113.944 114.554 -0.572 0.000 3.516 37 T HA 0.094 2.670 4.350 -2.956 0.000 0.300 37 T C -1.914 172.080 174.700 -1.177 0.000 0.995 37 T CA -0.716 60.532 62.100 -1.421 0.000 0.982 37 T CB -0.057 68.353 68.868 -0.762 0.000 1.199 37 T HN -0.345 7.681 8.240 -0.357 0.000 0.481 38 R N 2.389 122.667 120.500 -0.370 0.000 2.510 38 R HA 0.350 4.780 4.340 0.149 0.000 0.287 38 R C -3.058 173.434 176.300 0.319 0.000 1.084 38 R CA -1.119 55.027 56.100 0.077 0.000 0.934 38 R CB 2.822 33.115 30.300 -0.012 0.000 1.201 38 R HN -0.345 7.699 8.270 -0.166 0.126 0.431 39 L N 1.102 122.534 121.223 0.349 0.000 2.256 39 L HA 0.851 5.496 4.340 0.145 -0.218 0.261 39 L C -1.551 175.373 176.870 0.089 0.000 1.022 39 L CA -1.880 53.067 54.840 0.179 0.000 0.828 39 L CB 3.219 45.332 42.059 0.089 0.000 1.374 39 L HN 0.198 8.554 8.230 0.374 0.099 0.436 40 R N -3.690 116.820 120.500 0.017 0.000 2.710 40 R HA 0.212 4.644 4.340 0.029 -0.075 0.270 40 R C -1.939 174.308 176.300 -0.088 0.000 1.021 40 R CA -0.720 55.380 56.100 -0.001 0.000 0.889 40 R CB 4.081 34.390 30.300 0.014 0.000 1.243 40 R HN 0.009 8.272 8.270 -0.012 0.000 0.464 41 V N 0.549 120.395 119.914 -0.114 0.000 2.666 41 V HA 0.240 4.294 4.120 -0.313 -0.122 0.269 41 V C -1.605 174.401 176.094 -0.147 0.000 0.926 41 V CA -0.617 61.490 62.300 -0.321 0.000 1.035 41 V CB 0.228 31.505 31.823 -0.911 0.000 1.099 41 V HN 0.315 8.380 8.190 -0.020 0.113 0.519 42 S N 4.853 120.516 115.700 -0.063 0.000 2.498 42 S HA 0.170 4.744 4.470 0.054 -0.071 0.314 42 S C -1.173 173.437 174.600 0.015 0.000 1.141 42 S CA 0.136 58.340 58.200 0.008 0.000 1.087 42 S CB -0.850 62.354 63.200 0.006 0.000 1.178 42 S HN -0.180 8.085 8.310 -0.075 0.000 0.533 43 V N 2.623 122.581 119.914 0.073 0.000 3.181 43 V HA 0.294 4.438 4.120 0.041 0.000 0.307 43 V C -2.407 173.748 176.094 0.101 0.000 1.310 43 V CA -2.119 60.227 62.300 0.076 0.000 1.067 43 V CB 3.138 35.009 31.823 0.081 0.000 1.081 43 V HN -0.520 7.752 8.190 0.138 0.000 0.453 44 A N -1.209 121.657 122.820 0.077 0.000 2.390 44 A HA 0.364 4.721 4.320 0.062 0.000 0.232 44 A C -0.014 177.611 177.584 0.067 0.000 1.233 44 A CA 0.356 52.431 52.037 0.063 0.000 0.907 44 A CB 0.167 19.190 19.000 0.038 0.000 0.967 44 A HN 0.216 8.402 8.150 0.061 0.000 0.512 45 D N -0.544 119.916 120.400 0.100 0.000 2.848 45 D HA -0.122 4.549 4.640 0.053 0.000 0.232 45 D C -0.561 175.781 176.300 0.069 0.000 1.107 45 D CA 0.704 54.757 54.000 0.089 0.000 1.020 45 D CB -1.122 39.746 40.800 0.114 0.000 1.148 45 D HN 0.227 8.671 8.370 0.124 0.000 0.453 46 V N -2.462 117.466 119.914 0.023 0.000 3.621 46 V HA 0.111 4.169 4.120 -0.102 0.000 0.285 46 V C 1.020 177.088 176.094 -0.043 0.000 1.346 46 V CA -0.910 61.365 62.300 -0.042 0.000 1.104 46 V CB 1.018 32.815 31.823 -0.043 0.000 0.913 46 V HN -0.265 7.875 8.190 0.029 0.068 0.432 47 S N 3.219 118.907 115.700 -0.019 0.000 2.399 47 S HA -0.260 4.200 4.470 -0.017 0.000 0.235 47 S C 0.255 174.835 174.600 -0.033 0.000 1.063 47 S CA 2.694 60.882 58.200 -0.020 0.000 1.070 47 S CB -0.072 63.123 63.200 -0.009 0.000 0.904 47 S HN 0.513 8.821 8.310 -0.003 0.000 0.456 48 K N -3.172 117.201 120.400 -0.045 0.000 2.817 48 K HA 0.108 4.394 4.320 -0.057 0.000 0.183 48 K C -1.412 175.138 176.600 -0.083 0.000 1.145 48 K CA -0.844 55.410 56.287 -0.055 0.000 1.114 48 K CB -0.839 31.639 32.500 -0.036 0.000 0.767 48 K HN -0.427 7.790 8.250 -0.042 0.008 0.453 49 V N 2.980 122.815 119.914 -0.132 0.000 2.872 49 V HA -0.102 3.929 4.120 -0.148 0.000 0.307 49 V C -0.757 175.209 176.094 -0.213 0.000 1.072 49 V CA 1.008 63.178 62.300 -0.216 0.000 1.148 49 V CB 1.044 32.597 31.823 -0.449 0.000 0.954 49 V HN -0.767 7.238 8.190 -0.127 0.109 0.490 50 D N 8.162 128.448 120.400 -0.190 0.000 2.767 50 D HA 0.247 4.812 4.640 -0.124 0.000 0.241 50 D C -0.350 175.844 176.300 -0.177 0.000 1.187 50 D CA -0.049 53.865 54.000 -0.142 0.000 0.999 50 D CB -1.128 39.624 40.800 -0.081 0.000 1.042 50 D HN 0.429 8.698 8.370 -0.169 0.000 0.510 51 Q N 1.614 121.251 119.800 -0.270 0.000 2.049 51 Q HA -0.303 3.916 4.340 -0.202 0.000 0.198 51 Q C 1.302 177.248 176.000 -0.090 0.000 0.971 51 Q CA 3.667 59.334 55.803 -0.227 0.000 0.833 51 Q CB -0.126 28.451 28.738 -0.268 0.000 0.896 51 Q HN -0.355 7.695 8.270 -0.295 0.043 0.434 52 A N -0.848 121.922 122.820 -0.083 0.000 1.997 52 A HA -0.277 4.026 4.320 -0.028 0.000 0.221 52 A C 2.045 179.615 177.584 -0.023 0.000 1.172 52 A CA 2.968 54.980 52.037 -0.042 0.000 0.645 52 A CB -1.253 17.722 19.000 -0.041 0.000 0.813 52 A HN 0.400 8.484 8.150 -0.110 0.000 0.454 53 G N -2.897 105.884 108.800 -0.031 0.000 2.411 53 G HA2 -0.078 3.881 3.960 -0.002 0.000 0.213 53 G HA3 -0.078 3.871 3.960 -0.019 0.000 0.213 53 G C 0.936 175.840 174.900 0.008 0.000 1.166 53 G CA 1.005 46.098 45.100 -0.012 0.000 0.802 53 G HN -0.097 8.062 8.290 -0.052 0.099 0.533 54 L N 1.553 122.779 121.223 0.006 0.000 2.549 54 L HA -0.271 4.146 4.340 0.051 -0.047 0.229 54 L C 1.056 177.969 176.870 0.072 0.000 1.158 54 L CA 2.366 57.236 54.840 0.051 0.000 0.842 54 L CB 0.010 42.128 42.059 0.099 0.000 0.952 54 L HN 0.136 8.160 8.230 -0.027 0.190 0.452 55 K N -0.445 119.988 120.400 0.055 0.000 2.168 55 K HA -0.148 4.226 4.320 0.090 0.000 0.201 55 K C 1.219 177.859 176.600 0.066 0.000 1.049 55 K CA 2.672 59.000 56.287 0.068 0.000 0.974 55 K CB -0.903 31.629 32.500 0.053 0.000 0.792 55 K HN 0.283 8.484 8.250 0.030 0.066 0.463 56 K N -2.399 118.032 120.400 0.051 0.000 2.400 56 K HA -0.089 4.266 4.320 0.058 0.000 0.194 56 K C 0.841 177.478 176.600 0.062 0.000 1.033 56 K CA 1.982 58.301 56.287 0.052 0.000 1.021 56 K CB -0.233 32.289 32.500 0.037 0.000 0.808 56 K HN -0.587 7.686 8.250 0.039 0.000 0.505 57 L N -1.583 119.679 121.223 0.065 0.000 2.547 57 L HA 0.289 4.684 4.340 0.092 0.000 0.218 57 L C 0.020 176.960 176.870 0.117 0.000 1.048 57 L CA 0.388 55.279 54.840 0.086 0.000 0.859 57 L CB 1.805 43.901 42.059 0.062 0.000 1.128 57 L HN 0.133 8.367 8.230 0.057 0.030 0.483 58 G N -2.045 106.813 108.800 0.096 0.000 2.447 58 G HA2 -0.037 4.011 3.960 0.147 0.000 0.211 58 G HA3 -0.037 4.021 3.960 0.079 -0.050 0.211 58 G C -0.541 174.390 174.900 0.052 0.000 1.184 58 G CA 0.518 45.674 45.100 0.094 0.000 0.813 58 G HN -0.593 7.602 8.290 0.078 0.142 0.540 59 A N -0.479 122.385 122.820 0.074 0.000 2.889 59 A HA 0.163 4.552 4.320 0.115 0.000 0.235 59 A C -2.154 175.513 177.584 0.139 0.000 1.307 59 A CA -1.180 50.927 52.037 0.117 0.000 0.917 59 A CB 2.161 21.241 19.000 0.134 0.000 1.546 59 A HN -0.299 7.795 8.150 0.084 0.107 0.472 60 A N -1.105 121.813 122.820 0.163 0.000 2.705 60 A HA 0.285 4.663 4.320 0.096 0.000 0.294 60 A C -1.667 175.971 177.584 0.090 0.000 1.039 60 A CA -0.908 51.199 52.037 0.116 0.000 1.005 60 A CB 1.050 20.119 19.000 0.115 0.000 1.192 60 A HN 0.355 8.498 8.150 0.203 0.128 0.513 61 G N -2.017 106.836 108.800 0.088 0.000 2.873 61 G HA2 -0.164 3.831 3.960 0.058 0.000 0.507 61 G HA3 -0.164 3.833 3.960 0.062 0.000 0.507 61 G C -3.505 171.444 174.900 0.082 0.000 1.440 61 G CA -0.139 45.004 45.100 0.070 0.000 1.016 61 G HN -0.380 7.888 8.290 0.097 0.080 0.615 62 V N 0.599 120.557 119.914 0.074 0.000 3.158 62 V HA 0.978 5.226 4.120 0.090 -0.075 0.311 62 V C -2.081 174.051 176.094 0.064 0.000 1.181 62 V CA -3.344 59.007 62.300 0.085 0.000 1.054 62 V CB 4.114 36.004 31.823 0.111 0.000 1.085 62 V HN -0.100 8.126 8.190 0.060 0.000 0.446 63 V N -1.306 118.649 119.914 0.068 0.000 2.888 63 V HA 0.430 4.574 4.120 0.040 0.000 0.309 63 V C -2.311 173.817 176.094 0.057 0.000 1.114 63 V CA -1.550 60.780 62.300 0.051 0.000 0.940 63 V CB 4.025 35.873 31.823 0.042 0.000 1.021 63 V HN 0.650 8.891 8.190 0.084 0.000 0.426 64 V N 7.075 127.014 119.914 0.042 0.000 2.459 64 V HA 0.269 4.429 4.120 0.066 0.000 0.295 64 V C -0.735 175.379 176.094 0.035 0.000 1.029 64 V CA -1.267 61.060 62.300 0.044 0.000 0.874 64 V CB 0.869 32.705 31.823 0.021 0.000 0.985 64 V HN 0.236 8.444 8.190 0.031 0.000 0.438 65 A N 8.157 131.001 122.820 0.040 0.000 2.855 65 A HA 0.350 4.684 4.320 0.024 0.000 0.313 65 A C -0.380 177.222 177.584 0.030 0.000 1.173 65 A CA -0.468 51.587 52.037 0.030 0.000 0.753 65 A CB 1.555 20.573 19.000 0.030 0.000 1.200 65 A HN 0.699 8.881 8.150 0.053 0.000 0.442 66 G N 1.332 110.147 108.800 0.025 0.000 2.502 66 G HA2 -0.348 3.629 3.960 0.028 0.000 0.280 66 G HA3 -0.348 3.623 3.960 0.018 0.000 0.280 66 G C -0.147 174.767 174.900 0.024 0.000 0.611 66 G CA 1.412 46.526 45.100 0.024 0.000 1.103 66 G HN 0.642 8.945 8.290 0.020 0.000 0.271 67 S N 0.821 116.539 115.700 0.029 0.000 1.277 67 S HA -0.203 4.281 4.470 0.024 0.000 0.252 67 S C -0.795 173.824 174.600 0.032 0.000 0.699 67 S CA 0.654 58.870 58.200 0.026 0.000 1.014 67 S CB -0.014 63.198 63.200 0.020 0.000 1.045 67 S HN 0.270 8.601 8.310 0.036 0.000 0.488 68 G N -0.777 108.048 108.800 0.042 0.000 2.506 68 G HA2 0.237 4.228 3.960 0.052 0.000 0.292 68 G HA3 0.237 4.219 3.960 0.038 0.000 0.292 68 G C -3.388 171.554 174.900 0.071 0.000 1.425 68 G CA 0.510 45.640 45.100 0.050 0.000 0.788 68 G HN -0.311 7.884 8.290 0.043 0.121 0.490 69 V N -1.701 118.264 119.914 0.086 0.000 2.888 69 V HA 0.623 4.927 4.120 0.104 -0.122 0.309 69 V C -1.340 174.811 176.094 0.096 0.000 1.114 69 V CA -1.409 60.965 62.300 0.123 0.000 0.940 69 V CB 4.136 36.109 31.823 0.251 0.000 1.021 69 V HN 0.142 8.371 8.190 0.065 0.000 0.426 70 Q N 2.677 122.534 119.800 0.095 0.000 2.375 70 Q HA 0.409 4.789 4.340 0.065 0.000 0.271 70 Q C -2.123 173.936 176.000 0.098 0.000 1.074 70 Q CA -2.001 53.848 55.803 0.077 0.000 0.808 70 Q CB 3.781 32.554 28.738 0.057 0.000 1.327 70 Q HN 0.913 9.243 8.270 0.099 0.000 0.441 71 A N 1.496 124.378 122.820 0.104 0.000 2.386 71 A HA 0.539 4.935 4.320 0.127 0.000 0.311 71 A C -2.242 175.440 177.584 0.164 0.000 1.068 71 A CA -1.541 50.576 52.037 0.133 0.000 0.743 71 A CB 3.500 22.578 19.000 0.130 0.000 1.258 71 A HN 1.007 9.123 8.150 0.093 0.089 0.429 72 I N 0.862 121.539 120.570 0.178 0.000 2.500 72 I HA 0.178 4.462 4.170 0.190 0.000 0.286 72 I C -1.698 174.557 176.117 0.230 0.000 1.063 72 I CA 0.175 61.575 61.300 0.167 0.000 1.062 72 I CB 4.183 42.228 38.000 0.076 0.000 1.223 72 I HN 0.625 8.931 8.210 0.160 0.000 0.435 73 F N 4.395 124.357 119.950 0.021 0.000 2.963 73 F HA 0.517 5.142 4.527 0.025 -0.083 0.321 73 F C -1.545 174.263 175.800 0.013 0.000 1.234 73 F CA -3.050 54.962 58.000 0.021 0.000 1.296 73 F CB -0.656 38.357 39.000 0.022 0.000 0.981 73 F HN 0.574 8.846 8.300 0.138 0.111 0.507 74 G N 0.501 109.272 108.800 -0.047 0.000 2.510 74 G HA2 -0.105 3.750 3.960 -0.175 0.000 0.280 74 G HA3 -0.105 3.805 3.960 -0.083 0.000 0.280 74 G C -0.325 174.561 174.900 -0.024 0.000 1.386 74 G CA -0.285 44.758 45.100 -0.093 0.000 1.047 74 G HN -0.472 7.755 8.290 0.011 0.070 0.527 75 T N -4.189 110.348 114.554 -0.027 0.000 12.818 75 T HA -0.443 3.900 4.350 -0.011 0.000 0.419 75 T C 0.081 174.785 174.700 0.007 0.000 1.441 75 T CA 2.843 64.939 62.100 -0.006 0.000 2.373 75 T CB -0.997 67.874 68.868 0.005 0.000 2.831 75 T HN 0.021 8.234 8.240 -0.045 0.000 0.727 76 K N 1.792 122.207 120.400 0.027 0.000 3.129 76 K HA 0.314 4.650 4.320 0.028 0.000 0.224 76 K C -0.081 176.556 176.600 0.061 0.000 1.249 76 K CA -1.631 54.678 56.287 0.038 0.000 1.177 76 K CB -0.809 31.715 32.500 0.040 0.000 1.393 76 K HN 0.045 8.274 8.250 0.034 0.041 0.459 77 S N 1.717 117.448 115.700 0.050 0.000 2.348 77 S HA -0.245 4.410 4.470 0.176 -0.080 0.219 77 S C 1.083 175.739 174.600 0.093 0.000 1.033 77 S CA 3.164 61.420 58.200 0.093 0.000 0.974 77 S CB 0.121 63.324 63.200 0.006 0.000 0.868 77 S HN -0.452 7.802 8.310 0.021 0.069 0.459 78 D N -0.011 120.417 120.400 0.047 0.000 2.149 78 D HA -0.276 4.387 4.640 0.039 0.000 0.198 78 D C 2.061 178.379 176.300 0.029 0.000 0.990 78 D CA 4.347 58.368 54.000 0.034 0.000 0.839 78 D CB -0.755 40.056 40.800 0.017 0.000 0.948 78 D HN 0.499 8.886 8.370 0.029 0.000 0.460 79 N N -1.493 117.227 118.700 0.033 0.000 2.106 79 N HA -0.258 4.492 4.740 0.017 0.000 0.188 79 N C 1.379 176.906 175.510 0.029 0.000 1.029 79 N CA 3.043 56.109 53.050 0.027 0.000 0.848 79 N CB -0.081 38.425 38.487 0.033 0.000 1.007 79 N HN -0.173 8.223 8.380 0.036 0.006 0.423 80 L N -0.043 121.213 121.223 0.054 0.000 2.027 80 L HA -0.228 4.144 4.340 0.052 0.000 0.206 80 L C 2.411 179.283 176.870 0.003 0.000 1.074 80 L CA 3.326 58.199 54.840 0.055 0.000 0.745 80 L CB -0.568 41.554 42.059 0.104 0.000 0.898 80 L HN -0.314 7.959 8.230 0.072 0.000 0.433 81 K N -1.010 119.411 120.400 0.035 0.000 2.103 81 K HA -0.336 3.951 4.320 -0.055 0.000 0.207 81 K C 2.516 179.066 176.600 -0.084 0.000 1.048 81 K CA 3.660 59.940 56.287 -0.013 0.000 0.930 81 K CB -0.476 32.061 32.500 0.062 0.000 0.716 81 K HN 0.604 8.803 8.250 0.096 0.108 0.444 82 T N 2.066 116.587 114.554 -0.055 0.000 2.684 82 T HA -0.391 3.914 4.350 -0.074 0.000 0.267 82 T C 1.928 176.537 174.700 -0.152 0.000 1.036 82 T CA 5.292 67.346 62.100 -0.076 0.000 1.148 82 T CB -0.458 68.391 68.868 -0.033 0.000 0.863 82 T HN 0.227 8.258 8.240 -0.016 0.199 0.436 83 E N 1.090 121.199 120.200 -0.152 0.000 2.085 83 E HA -0.332 3.934 4.350 -0.139 0.000 0.194 83 E C 2.387 178.438 176.600 -0.915 0.000 0.994 83 E CA 2.734 58.986 56.400 -0.246 0.000 0.801 83 E CB -0.614 29.099 29.700 0.022 0.000 0.743 83 E HN -0.389 7.846 8.360 -0.079 0.077 0.453 84 M N -0.471 118.658 119.600 -0.785 0.000 2.080 84 M HA -0.493 2.832 4.480 -1.925 0.000 0.260 84 M C 1.977 177.876 176.300 -0.668 0.000 1.068 84 M CA 4.568 59.291 55.300 -0.962 0.000 1.109 84 M CB -0.193 32.202 32.600 -0.341 0.000 1.342 84 M HN 0.221 8.090 8.290 -0.393 0.185 0.405 85 D N -1.007 119.185 120.400 -0.347 0.000 2.116 85 D HA -0.339 4.222 4.640 -0.131 0.000 0.193 85 D C 2.447 178.651 176.300 -0.160 0.000 0.998 85 D CA 3.509 57.400 54.000 -0.181 0.000 0.836 85 D CB -0.160 40.578 40.800 -0.103 0.000 0.951 85 D HN 0.176 8.197 8.370 -0.286 0.178 0.449 86 E N -1.039 119.040 120.200 -0.202 0.000 2.130 86 E HA -0.367 3.973 4.350 -0.017 0.000 0.196 86 E C 2.688 179.327 176.600 0.066 0.000 0.998 86 E CA 3.190 59.554 56.400 -0.060 0.000 0.806 86 E CB -0.217 29.482 29.700 -0.001 0.000 0.738 86 E HN -0.057 8.148 8.360 -0.258 0.000 0.459 87 Y N -1.773 118.557 120.300 0.050 0.000 2.145 87 Y HA -0.291 4.317 4.550 0.097 0.000 0.286 87 Y C 2.737 178.705 175.900 0.114 0.000 1.145 87 Y CA 1.452 59.603 58.100 0.085 0.000 1.148 87 Y CB -0.998 37.507 38.460 0.075 0.000 0.981 87 Y HN -0.431 7.367 8.280 -0.601 0.121 0.507 88 I N -2.151 118.532 120.570 0.189 0.000 2.315 88 I HA -0.475 3.811 4.170 0.193 0.000 0.248 88 I C 1.027 177.220 176.117 0.126 0.000 1.117 88 I CA 3.711 65.100 61.300 0.147 0.000 1.404 88 I CB -0.610 37.434 38.000 0.072 0.000 1.071 88 I HN -0.817 7.446 8.210 0.090 0.000 0.419 89 R N -3.885 116.664 120.500 0.083 0.000 2.115 89 R HA -0.267 4.104 4.340 0.051 0.000 0.230 89 R C 2.879 179.219 176.300 0.065 0.000 1.111 89 R CA 2.682 58.817 56.100 0.058 0.000 0.976 89 R CB -0.148 30.169 30.300 0.028 0.000 0.870 89 R HN -0.392 7.912 8.270 0.059 0.002 0.445 90 N N -1.436 117.323 118.700 0.098 0.000 2.457 90 N HA -0.117 4.621 4.740 -0.003 0.000 0.180 90 N C 0.034 175.545 175.510 0.002 0.000 1.050 90 N CA 2.178 55.256 53.050 0.046 0.000 0.906 90 N CB 0.777 39.312 38.487 0.080 0.000 0.968 90 N HN 0.253 8.493 8.380 0.142 0.225 0.445 91 F N -1.524 118.458 119.950 0.055 0.000 2.835 91 F HA 0.231 4.775 4.527 0.028 0.000 0.342 91 F C -0.487 175.332 175.800 0.031 0.000 1.202 91 F CA -1.517 56.506 58.000 0.039 0.000 1.240 91 F CB 1.084 40.110 39.000 0.043 0.000 1.005 91 F HN -0.361 7.947 8.300 0.267 0.151 0.507 92 G N 0.000 108.909 108.800 0.182 0.000 5.446 92 G HA2 0.000 nan 3.960 nan 0.000 0.244 92 G HA3 0.000 4.004 3.960 0.087 0.009 0.244 92 G CA 0.000 45.175 45.100 0.125 0.000 0.502 92 G HN 0.000 8.362 8.290 0.120 0.000 0.925