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 2ait_1_A DATA FIRST_RESID 1 DATA SEQUENCE DTTVSEPAPS cVTLYQSWRY SQADNGcAET VTVKVVYEDD TEGLcYAVAP DATA SEQUENCE GQITTVGDGY IGSHGHARYL ARcL 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 D HA 0.000 4.642 4.640 0.003 0.000 0.000 1 D C 0.000 176.302 176.300 0.003 0.000 0.000 1 D CA 0.000 54.002 54.000 0.003 0.000 0.000 1 D CB 0.000 40.801 40.800 0.002 0.000 0.000 2 T N 1.179 115.734 114.554 0.003 0.000 13.374 2 T HA -0.394 3.958 4.350 0.002 0.000 0.418 2 T C -0.233 174.469 174.700 0.003 0.000 1.442 2 T CA 2.059 64.160 62.100 0.003 0.000 2.353 2 T CB -0.297 68.573 68.868 0.003 0.000 2.797 2 T HN -0.063 8.179 8.240 0.002 0.000 0.579 3 T N 4.403 118.959 114.554 0.004 0.000 2.792 3 T HA 0.170 4.522 4.350 0.004 0.000 0.280 3 T C -0.998 173.707 174.700 0.008 0.000 0.990 3 T CA 0.356 62.459 62.100 0.005 0.000 0.960 3 T CB 1.206 70.077 68.868 0.004 0.000 0.939 3 T HN -0.127 8.116 8.240 0.005 0.000 0.439 4 V N 5.960 125.879 119.914 0.008 0.000 2.851 4 V HA 0.233 4.362 4.120 0.016 0.000 0.307 4 V C -0.658 175.446 176.094 0.016 0.000 1.129 4 V CA -1.640 60.667 62.300 0.012 0.000 0.932 4 V CB 2.448 34.276 31.823 0.009 0.000 1.024 4 V HN -0.171 8.023 8.190 0.006 0.000 0.426 5 S N 4.260 119.977 115.700 0.028 0.000 2.534 5 S HA -0.092 4.398 4.470 0.033 0.000 0.217 5 S C -0.380 174.240 174.600 0.033 0.000 1.097 5 S CA 1.667 59.892 58.200 0.041 0.000 1.288 5 S CB 0.440 63.685 63.200 0.077 0.000 1.109 5 S HN 0.081 8.410 8.310 0.032 0.000 0.398 6 E N -2.906 117.313 120.200 0.031 0.000 7.817 6 E HA -0.074 4.260 4.350 -0.026 0.000 0.463 6 E C -2.588 174.008 176.600 -0.005 0.000 0.621 6 E CA -0.310 56.088 56.400 -0.003 0.000 1.169 6 E CB 0.393 30.090 29.700 -0.005 0.000 0.974 6 E HN -0.100 8.287 8.360 0.045 0.000 0.262 7 P HA 0.159 4.704 4.420 -0.053 -0.157 0.275 7 P C -1.316 175.969 177.300 -0.025 0.000 1.227 7 P CA -0.600 62.440 63.100 -0.100 0.000 0.781 7 P CB 0.839 32.401 31.700 -0.230 0.000 0.906 8 A N 3.809 126.640 122.820 0.018 0.000 2.387 8 A HA -0.033 4.300 4.320 0.022 0.000 0.251 8 A C -1.354 176.235 177.584 0.008 0.000 1.113 8 A CA -0.834 51.218 52.037 0.025 0.000 0.794 8 A CB -1.178 17.852 19.000 0.049 0.000 1.069 8 A HN 0.758 8.796 8.150 0.056 0.146 0.506 9 P HA 0.056 4.477 4.420 0.000 0.000 0.275 9 P C 0.325 177.633 177.300 0.013 0.000 1.266 9 P CA -0.789 62.316 63.100 0.009 0.000 0.793 9 P CB 0.760 32.467 31.700 0.011 0.000 1.074 10 S N -1.417 114.288 115.700 0.009 0.000 2.634 10 S HA -0.047 4.432 4.470 0.015 0.000 0.221 10 S C 0.062 174.673 174.600 0.018 0.000 0.952 10 S CA 0.552 58.759 58.200 0.012 0.000 0.930 10 S CB -0.415 62.789 63.200 0.006 0.000 0.780 10 S HN 0.420 8.734 8.310 0.005 0.000 0.498 11 c N -2.150 116.463 118.600 0.020 0.000 2.668 11 c HA 0.245 4.829 4.570 0.023 0.000 0.301 11 c C -1.781 172.328 174.090 0.031 0.000 1.351 11 c CA -2.476 53.867 56.329 0.023 0.000 1.757 11 c CB -1.798 40.722 42.510 0.018 0.000 2.179 11 c HN -0.101 8.056 8.230 0.019 0.084 0.586 12 V N 1.092 121.029 119.914 0.038 0.000 2.686 12 V HA 0.676 5.062 4.120 0.052 -0.235 0.306 12 V C -0.633 175.500 176.094 0.064 0.000 1.065 12 V CA -1.717 60.614 62.300 0.051 0.000 0.894 12 V CB 3.147 34.999 31.823 0.048 0.000 1.004 12 V HN -0.765 7.368 8.190 0.035 0.077 0.424 13 T N 6.181 120.787 114.554 0.086 0.000 2.912 13 T HA 0.277 4.674 4.350 0.079 0.000 0.280 13 T C -1.524 173.256 174.700 0.134 0.000 0.989 13 T CA -0.840 61.323 62.100 0.105 0.000 0.995 13 T CB 1.975 70.922 68.868 0.132 0.000 1.077 13 T HN 0.455 8.648 8.240 0.091 0.101 0.531 14 L N 2.368 123.664 121.223 0.123 0.000 2.362 14 L HA 0.381 4.939 4.340 0.162 -0.121 0.275 14 L C -1.569 175.382 176.870 0.135 0.000 0.998 14 L CA -0.470 54.450 54.840 0.133 0.000 0.820 14 L CB 2.833 44.945 42.059 0.088 0.000 1.270 14 L HN 0.075 8.354 8.230 0.082 0.000 0.415 15 Y N 7.050 127.382 120.300 0.053 0.000 2.836 15 Y HA 0.156 4.734 4.550 0.047 0.000 0.359 15 Y C -1.639 174.279 175.900 0.029 0.000 1.060 15 Y CA -1.162 56.967 58.100 0.048 0.000 1.161 15 Y CB 0.614 39.110 38.460 0.060 0.000 1.225 15 Y HN 1.289 9.637 8.280 0.307 0.116 0.621 16 Q N 5.749 125.603 119.800 0.090 0.000 2.406 16 Q HA 0.036 4.398 4.340 0.037 0.000 0.242 16 Q C -1.271 174.706 176.000 -0.039 0.000 1.036 16 Q CA -0.110 55.728 55.803 0.058 0.000 0.904 16 Q CB 0.227 29.046 28.738 0.134 0.000 1.244 16 Q HN 0.283 8.591 8.270 0.062 0.000 0.478 17 S N 8.508 124.019 115.700 -0.313 0.000 2.589 17 S HA 0.314 4.617 4.470 -0.277 0.000 0.272 17 S C 0.347 174.231 174.600 -1.193 0.000 1.096 17 S CA -1.490 56.372 58.200 -0.563 0.000 0.985 17 S CB 2.111 65.038 63.200 -0.455 0.000 1.278 17 S HN 0.490 8.626 8.310 -0.290 0.000 0.528 18 W N -1.912 118.902 121.300 -0.810 0.000 2.704 18 W HA 0.188 4.299 4.660 -0.916 0.000 0.266 18 W C 0.535 176.842 176.519 -0.352 0.000 1.266 18 W CA 0.449 57.427 57.345 -0.612 0.000 1.377 18 W CB 0.069 29.402 29.460 -0.212 0.000 1.082 18 W HN 0.078 7.927 8.180 -0.550 0.000 0.608 19 R N 0.743 120.487 120.500 -1.262 0.000 2.051 19 R HA -0.206 3.524 4.340 -1.017 0.000 0.225 19 R C -0.277 175.737 176.300 -0.476 0.000 1.155 19 R CA 2.078 57.499 56.100 -1.131 0.000 0.945 19 R CB 1.086 30.524 30.300 -1.436 0.000 0.840 19 R HN -0.393 6.942 8.270 -1.559 0.000 0.432 20 Y N -9.573 110.504 120.300 -0.373 0.000 2.764 20 Y HA 0.256 4.689 4.550 -0.146 0.029 0.331 20 Y C -2.851 172.966 175.900 -0.139 0.000 1.280 20 Y CA -2.571 55.411 58.100 -0.197 0.000 1.065 20 Y CB 1.179 39.540 38.460 -0.166 0.000 1.319 20 Y HN -0.634 7.007 8.280 -1.064 0.000 0.453 21 S N -0.090 115.806 115.700 0.326 0.000 2.451 21 S HA 0.440 5.247 4.470 0.182 -0.228 0.301 21 S C -0.275 174.489 174.600 0.273 0.000 1.116 21 S CA -2.112 56.228 58.200 0.233 0.000 1.093 21 S CB 1.536 64.799 63.200 0.104 0.000 1.017 21 S HN 0.662 9.045 8.310 0.281 0.095 0.482 22 Q N 6.068 126.040 119.800 0.287 0.000 2.365 22 Q HA 0.305 4.792 4.340 0.068 -0.106 0.269 22 Q C -2.301 173.797 176.000 0.164 0.000 1.061 22 Q CA -1.117 54.793 55.803 0.179 0.000 0.816 22 Q CB 4.995 33.829 28.738 0.159 0.000 1.325 22 Q HN 0.783 9.084 8.270 0.323 0.163 0.446 23 A N 4.170 127.039 122.820 0.082 0.000 2.287 23 A HA 0.507 5.050 4.320 0.129 -0.146 0.317 23 A C -2.438 175.181 177.584 0.057 0.000 1.220 23 A CA -1.980 50.112 52.037 0.092 0.000 0.835 23 A CB 2.716 21.769 19.000 0.088 0.000 1.180 23 A HN 1.247 9.293 8.150 0.027 0.120 0.500 24 D N 4.693 125.146 120.400 0.089 0.000 2.256 24 D HA 0.276 5.065 4.640 0.014 -0.140 0.240 24 D C -1.014 175.319 176.300 0.054 0.000 1.062 24 D CA -1.924 52.111 54.000 0.058 0.000 0.832 24 D CB 3.278 44.138 40.800 0.100 0.000 1.135 24 D HN 0.027 8.366 8.370 0.132 0.110 0.484 25 N N 6.936 125.654 118.700 0.031 0.000 2.719 25 N HA 0.172 4.934 4.740 0.036 0.000 0.243 25 N C 0.147 175.672 175.510 0.026 0.000 1.104 25 N CA -1.700 51.367 53.050 0.029 0.000 0.981 25 N CB 0.162 38.660 38.487 0.019 0.000 1.290 25 N HN 0.155 8.545 8.380 0.015 0.000 0.513 26 G N 1.229 110.049 108.800 0.034 0.000 3.026 26 G HA2 -0.129 3.848 3.960 0.028 0.000 0.208 26 G HA3 -0.129 3.819 3.960 0.036 0.034 0.208 26 G C -0.429 174.484 174.900 0.022 0.000 1.169 26 G CA 0.054 45.172 45.100 0.030 0.000 0.788 26 G HN -0.096 8.151 8.290 0.041 0.067 0.533 27 c N -1.297 117.315 118.600 0.020 0.000 2.574 27 c HA 0.145 4.724 4.570 0.015 0.000 0.335 27 c C -0.556 173.541 174.090 0.012 0.000 1.493 27 c CA -0.662 55.676 56.329 0.016 0.000 2.217 27 c CB 2.084 44.603 42.510 0.015 0.000 2.056 27 c HN 0.149 8.645 8.230 0.022 -0.252 0.607 28 A N 0.510 123.336 122.820 0.010 0.000 2.594 28 A HA 0.163 4.487 4.320 0.007 0.000 0.287 28 A C -1.438 176.149 177.584 0.006 0.000 1.227 28 A CA 0.063 52.104 52.037 0.007 0.000 0.952 28 A CB -0.183 18.821 19.000 0.006 0.000 1.161 28 A HN 0.387 8.543 8.150 0.009 0.000 0.524 29 E N -1.440 118.764 120.200 0.007 0.000 2.335 29 E HA 0.105 4.458 4.350 0.005 0.000 0.280 29 E C -1.937 174.668 176.600 0.008 0.000 0.918 29 E CA -1.338 55.066 56.400 0.007 0.000 0.765 29 E CB 3.391 33.095 29.700 0.006 0.000 1.218 29 E HN -0.606 7.693 8.360 0.009 0.066 0.425 30 T N 3.849 118.408 114.554 0.008 0.000 2.905 30 T HA -0.078 4.488 4.350 0.011 -0.210 0.299 30 T C -0.202 174.506 174.700 0.013 0.000 1.024 30 T CA 0.979 63.085 62.100 0.010 0.000 1.151 30 T CB 0.070 68.942 68.868 0.008 0.000 0.987 30 T HN 0.147 8.391 8.240 0.006 0.000 0.535 31 V N 3.131 123.055 119.914 0.018 0.000 3.049 31 V HA 0.549 4.679 4.120 0.016 0.000 0.309 31 V C -1.586 174.524 176.094 0.027 0.000 1.148 31 V CA -2.704 59.608 62.300 0.020 0.000 0.990 31 V CB 3.675 35.510 31.823 0.019 0.000 1.039 31 V HN 0.756 8.958 8.190 0.020 0.000 0.430 32 T N 5.306 119.875 114.554 0.024 0.000 2.797 32 T HA 0.778 5.350 4.350 0.044 -0.196 0.279 32 T C -0.424 174.288 174.700 0.020 0.000 0.991 32 T CA -0.647 61.469 62.100 0.027 0.000 0.979 32 T CB 0.861 69.740 68.868 0.017 0.000 0.943 32 T HN 0.046 8.297 8.240 0.018 0.000 0.444 33 V N 1.178 121.107 119.914 0.025 0.000 3.156 33 V HA 1.096 5.396 4.120 0.013 -0.172 0.310 33 V C -2.477 173.600 176.094 -0.028 0.000 1.234 33 V CA -3.516 58.794 62.300 0.017 0.000 1.065 33 V CB 4.552 36.401 31.823 0.042 0.000 1.088 33 V HN 0.739 8.956 8.190 0.045 0.000 0.451 34 K N -1.572 118.810 120.400 -0.030 0.000 2.690 34 K HA 0.285 4.636 4.320 -0.151 -0.121 0.264 34 K C -1.468 175.089 176.600 -0.071 0.000 1.040 34 K CA -0.884 55.345 56.287 -0.098 0.000 0.946 34 K CB 2.659 35.078 32.500 -0.135 0.000 1.268 34 K HN 0.064 8.402 8.250 0.009 -0.083 0.473 35 V N 7.667 127.522 119.914 -0.097 0.000 2.452 35 V HA -0.253 3.912 4.120 -0.121 -0.118 0.286 35 V C -1.276 174.628 176.094 -0.316 0.000 0.995 35 V CA 1.561 63.748 62.300 -0.188 0.000 1.116 35 V CB 0.485 32.174 31.823 -0.223 0.000 0.954 35 V HN 0.721 8.871 8.190 -0.066 0.000 0.473 36 V N 10.082 129.802 119.914 -0.322 0.000 2.383 36 V HA 0.339 4.529 4.120 -0.186 -0.182 0.275 36 V C 0.024 175.870 176.094 -0.412 0.000 1.036 36 V CA -2.415 59.676 62.300 -0.349 0.000 0.889 36 V CB -0.678 30.890 31.823 -0.425 0.000 0.985 36 V HN 1.123 9.029 8.190 -0.279 0.117 0.459 37 Y N 8.126 128.371 120.300 -0.092 0.000 2.240 37 Y HA -0.124 4.473 4.550 -0.020 -0.058 0.341 37 Y C 1.643 177.490 175.900 -0.087 0.000 1.326 37 Y CA 0.137 58.217 58.100 -0.033 0.000 1.569 37 Y CB 0.871 39.382 38.460 0.084 0.000 1.426 37 Y HN 0.795 9.055 8.280 0.162 0.118 0.587 38 E N -0.107 120.198 120.200 0.175 0.000 2.481 38 E HA -0.124 4.234 4.350 0.015 0.000 0.195 38 E C -0.379 176.248 176.600 0.045 0.000 1.047 38 E CA 1.737 58.179 56.400 0.071 0.000 0.867 38 E CB -0.125 29.621 29.700 0.077 0.000 0.858 38 E HN 0.373 8.908 8.360 0.292 0.000 0.513 39 D N -2.608 117.819 120.400 0.045 0.000 2.349 39 D HA -0.033 4.586 4.640 -0.035 0.000 0.224 39 D C -0.691 175.604 176.300 -0.008 0.000 1.029 39 D CA 0.430 54.408 54.000 -0.038 0.000 0.879 39 D CB -0.436 40.244 40.800 -0.199 0.000 0.906 39 D HN -0.112 8.278 8.370 0.112 0.047 0.528 40 D N -5.017 115.402 120.400 0.033 0.000 3.027 40 D HA -0.329 4.328 4.640 0.028 0.000 0.219 40 D C -1.297 175.045 176.300 0.070 0.000 1.110 40 D CA 1.474 55.497 54.000 0.037 0.000 0.841 40 D CB -2.144 38.672 40.800 0.027 0.000 1.096 40 D HN -0.245 8.073 8.370 0.045 0.079 0.435 41 T N -6.244 108.393 114.554 0.137 0.000 2.910 41 T HA 0.262 4.704 4.350 0.152 0.000 0.287 41 T C -1.936 172.916 174.700 0.253 0.000 1.050 41 T CA -2.242 59.994 62.100 0.227 0.000 1.011 41 T CB 2.924 72.017 68.868 0.375 0.000 1.195 41 T HN -0.738 7.603 8.240 0.169 0.000 0.540 42 E N -1.333 118.999 120.200 0.220 0.000 2.367 42 E HA 0.488 5.056 4.350 0.037 -0.196 0.273 42 E C 0.335 176.997 176.600 0.103 0.000 0.903 42 E CA -0.954 55.502 56.400 0.093 0.000 0.764 42 E CB 3.440 33.137 29.700 -0.006 0.000 1.252 42 E HN 0.013 8.492 8.360 0.198 0.000 0.446 43 G N 1.556 110.361 108.800 0.008 0.000 3.574 43 G HA2 0.118 4.171 3.960 0.155 0.000 0.262 43 G HA3 0.118 4.364 3.960 0.087 -0.234 0.262 43 G C -1.717 173.076 174.900 -0.178 0.000 1.231 43 G CA -0.534 44.599 45.100 0.055 0.000 1.608 43 G HN 0.850 8.953 8.290 -0.109 0.122 0.628 44 L N -3.188 117.879 121.223 -0.259 0.000 0.590 44 L HA -0.366 3.795 4.340 -0.298 0.000 0.356 44 L C -1.521 174.826 176.870 -0.871 0.000 1.004 44 L CA 0.281 54.810 54.840 -0.517 0.000 1.223 44 L CB 0.630 42.402 42.059 -0.479 0.000 0.012 44 L HN -0.669 7.394 8.230 -0.127 0.091 0.094 45 c N 1.984 120.210 118.600 -0.623 0.000 2.325 45 c HA 0.438 4.996 4.570 -0.383 -0.218 0.347 45 c C 0.174 173.998 174.090 -0.443 0.000 1.263 45 c CA -0.868 55.200 56.329 -0.436 0.000 1.806 45 c CB -1.150 41.251 42.510 -0.181 0.000 2.405 45 c HN 0.256 8.237 8.230 -0.415 0.000 0.537 46 Y N 6.144 126.438 120.300 -0.010 0.000 2.409 46 Y HA 0.197 4.737 4.550 -0.017 0.000 0.343 46 Y C -1.667 174.225 175.900 -0.013 0.000 0.973 46 Y CA -1.946 56.144 58.100 -0.016 0.000 1.064 46 Y CB 3.410 41.854 38.460 -0.026 0.000 1.207 46 Y HN 0.951 9.155 8.280 -0.127 0.000 0.452 47 A N 2.820 125.731 122.820 0.150 0.000 2.301 47 A HA 0.428 4.949 4.320 0.065 -0.161 0.298 47 A C -1.552 176.066 177.584 0.056 0.000 1.185 47 A CA -1.036 51.047 52.037 0.076 0.000 0.830 47 A CB 1.145 20.175 19.000 0.050 0.000 1.112 47 A HN 0.291 8.538 8.150 0.162 0.000 0.508 48 V N 3.366 123.305 119.914 0.041 0.000 2.656 48 V HA 0.207 4.332 4.120 0.009 0.000 0.307 48 V C -1.245 174.857 176.094 0.013 0.000 1.051 48 V CA -1.755 60.558 62.300 0.020 0.000 0.893 48 V CB 3.829 35.666 31.823 0.023 0.000 0.999 48 V HN 0.953 9.063 8.190 0.042 0.105 0.426 49 A N 6.443 129.264 122.820 0.002 0.000 2.259 49 A HA 0.477 4.799 4.320 0.005 0.000 0.278 49 A C -2.520 175.065 177.584 0.002 0.000 1.107 49 A CA -2.510 49.528 52.037 0.001 0.000 0.828 49 A CB -0.503 18.494 19.000 -0.004 0.000 1.111 49 A HN -0.097 8.206 8.150 -0.005 -0.156 0.498 50 P HA -0.180 4.300 4.420 0.007 -0.055 0.273 50 P C -0.557 176.744 177.300 0.001 0.000 1.428 50 P CA 0.238 63.340 63.100 0.004 0.000 0.995 50 P CB -1.494 30.209 31.700 0.005 0.000 1.286 51 G N 5.131 113.932 108.800 0.000 0.000 2.186 51 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.130 51 G HA3 -0.288 3.669 3.960 -0.005 0.000 0.130 51 G C -1.473 173.418 174.900 -0.014 0.000 1.031 51 G CA -0.227 44.870 45.100 -0.004 0.000 0.697 51 G HN 0.107 8.399 8.290 0.003 0.000 0.494 52 Q N -0.680 119.110 119.800 -0.016 0.000 2.413 52 Q HA 0.462 4.780 4.340 -0.038 0.000 0.276 52 Q C -2.242 173.734 176.000 -0.039 0.000 1.099 52 Q CA -2.027 53.758 55.803 -0.031 0.000 0.814 52 Q CB 2.787 31.507 28.738 -0.029 0.000 1.379 52 Q HN -0.539 7.726 8.270 -0.008 0.000 0.436 53 I N 0.245 120.775 120.570 -0.067 0.000 2.512 53 I HA 0.981 5.338 4.170 -0.062 -0.224 0.287 53 I C -0.956 175.090 176.117 -0.118 0.000 1.069 53 I CA -2.037 59.209 61.300 -0.090 0.000 1.056 53 I CB 1.386 39.305 38.000 -0.135 0.000 1.229 53 I HN 0.133 8.299 8.210 -0.074 0.000 0.429 54 T N 7.004 121.490 114.554 -0.114 0.000 2.900 54 T HA 0.420 4.714 4.350 -0.207 -0.068 0.303 54 T C -1.695 172.900 174.700 -0.176 0.000 1.142 54 T CA -2.231 59.766 62.100 -0.172 0.000 1.007 54 T CB 2.592 71.353 68.868 -0.178 0.000 1.156 54 T HN 0.533 8.729 8.240 -0.075 0.000 0.490 55 T N 6.418 120.800 114.554 -0.286 0.000 2.932 55 T HA 0.083 4.512 4.350 -0.160 -0.175 0.312 55 T C -0.205 174.406 174.700 -0.149 0.000 1.071 55 T CA 1.117 63.059 62.100 -0.263 0.000 1.128 55 T CB 0.226 68.816 68.868 -0.464 0.000 0.984 55 T HN 0.309 8.336 8.240 -0.356 0.000 0.549 56 V N -3.184 116.754 119.914 0.040 0.000 3.329 56 V HA 0.489 4.920 4.120 0.520 0.000 0.317 56 V C -1.756 174.460 176.094 0.203 0.000 1.495 56 V CA -1.631 60.825 62.300 0.260 0.000 1.105 56 V CB 1.745 33.706 31.823 0.230 0.000 0.985 56 V HN 0.885 8.981 8.190 0.051 0.124 0.475 57 G N 0.004 108.891 108.800 0.145 0.000 2.325 57 G HA2 0.057 4.172 3.960 0.258 0.000 0.295 57 G HA3 0.057 4.084 3.960 0.112 0.000 0.295 57 G C -2.412 172.613 174.900 0.209 0.000 1.274 57 G CA 0.807 46.023 45.100 0.193 0.000 0.857 57 G HN -0.732 7.614 8.290 0.093 0.000 0.499 58 D N 0.651 121.239 120.400 0.313 0.000 2.564 58 D HA 0.265 5.009 4.640 0.172 0.000 0.273 58 D C -0.105 176.271 176.300 0.126 0.000 1.192 58 D CA -1.345 52.772 54.000 0.195 0.000 1.080 58 D CB 2.283 43.166 40.800 0.138 0.000 1.160 58 D HN 0.630 9.353 8.370 0.588 0.000 0.607 59 G N -3.097 105.687 108.800 -0.026 0.000 2.557 59 G HA2 0.314 4.154 3.960 -0.329 0.000 0.292 59 G HA3 0.314 4.107 3.960 -0.373 -0.056 0.292 59 G C 0.094 174.899 174.900 -0.158 0.000 1.237 59 G CA -0.584 44.367 45.100 -0.248 0.000 0.978 59 G HN -0.367 7.907 8.290 -0.026 0.000 0.498 60 Y N -3.690 116.575 120.300 -0.060 0.000 2.775 60 Y HA 0.399 4.873 4.550 -0.480 -0.213 0.349 60 Y C 0.310 176.017 175.900 -0.321 0.000 1.094 60 Y CA -3.577 54.289 58.100 -0.388 0.000 1.467 60 Y CB -1.392 36.851 38.460 -0.362 0.000 1.272 60 Y HN 0.033 7.521 8.280 -1.320 0.000 0.515 61 I N -5.735 114.874 120.570 0.064 0.000 3.291 61 I HA -0.095 4.224 4.170 0.248 0.000 0.279 61 I C 0.691 176.864 176.117 0.093 0.000 1.294 61 I CA 0.501 61.890 61.300 0.149 0.000 1.428 61 I CB -0.558 37.547 38.000 0.174 0.000 1.070 61 I HN -0.412 7.696 8.210 -0.014 0.094 0.478 62 G N -1.284 107.529 108.800 0.022 0.000 2.205 62 G HA2 -0.264 3.777 3.960 0.136 0.000 0.180 62 G HA3 -0.264 3.757 3.960 0.101 0.000 0.180 62 G C 0.143 175.065 174.900 0.036 0.000 1.004 62 G CA -0.251 44.893 45.100 0.073 0.000 0.670 62 G HN 0.072 8.260 8.290 -0.068 0.061 0.496 63 S N 0.913 116.622 115.700 0.015 0.000 2.499 63 S HA -0.186 4.295 4.470 0.019 0.000 0.206 63 S C 0.300 174.877 174.600 -0.040 0.000 1.165 63 S CA 2.395 60.599 58.200 0.006 0.000 1.503 63 S CB 0.555 63.764 63.200 0.015 0.000 1.004 63 S HN -0.041 8.276 8.310 0.012 0.000 0.385 64 H N 1.442 120.337 119.070 -0.291 0.000 2.660 64 H HA 0.047 4.387 4.556 -0.360 0.000 0.310 64 H C -0.585 174.453 175.328 -0.483 0.000 1.080 64 H CA -0.275 55.427 56.048 -0.576 0.000 1.145 64 H CB 0.302 29.380 29.762 -1.140 0.000 1.432 64 H HN 0.238 8.465 8.280 -0.088 0.000 0.542 65 G N -1.387 107.363 108.800 -0.084 0.000 2.499 65 G HA2 -0.272 3.864 3.960 0.293 0.000 0.232 65 G HA3 -0.272 4.001 3.960 0.163 -0.215 0.232 65 G C -2.530 172.578 174.900 0.347 0.000 1.251 65 G CA -0.289 44.928 45.100 0.196 0.000 0.917 65 G HN -0.240 7.916 8.290 -0.048 0.105 0.580 66 H N 2.041 121.277 119.070 0.275 0.000 2.727 66 H HA 0.199 4.979 4.556 0.373 0.000 0.330 66 H C -1.225 174.247 175.328 0.240 0.000 0.986 66 H CA -2.358 53.865 56.048 0.293 0.000 1.251 66 H CB 2.226 32.100 29.762 0.186 0.000 1.493 66 H HN 0.068 8.659 8.280 0.517 0.000 0.515 67 A N 4.759 127.732 122.820 0.256 0.000 2.572 67 A HA -0.304 3.905 4.320 -0.332 -0.088 0.256 67 A C -0.563 177.011 177.584 -0.017 0.000 1.041 67 A CA 1.221 53.210 52.037 -0.079 0.000 0.790 67 A CB -0.219 18.692 19.000 -0.148 0.000 0.947 67 A HN 0.702 9.023 8.150 0.285 0.000 0.518 68 R N 4.755 125.161 120.500 -0.156 0.000 2.062 68 R HA -0.092 4.250 4.340 0.004 0.000 0.226 68 R C 0.201 176.475 176.300 -0.043 0.000 1.125 68 R CA 1.054 57.057 56.100 -0.162 0.000 0.966 68 R CB 1.172 31.220 30.300 -0.421 0.000 0.861 68 R HN 0.958 8.933 8.270 -0.269 0.134 0.433 69 Y N -8.584 111.712 120.300 -0.007 0.000 2.889 69 Y HA 0.049 4.599 4.550 -0.001 0.000 0.379 69 Y C -2.802 173.082 175.900 -0.027 0.000 1.179 69 Y CA -2.170 55.925 58.100 -0.008 0.000 1.178 69 Y CB 0.230 38.692 38.460 0.004 0.000 1.460 69 Y HN -0.420 7.542 8.280 -0.529 0.000 0.472 70 L N 0.733 122.126 121.223 0.284 0.000 2.326 70 L HA 0.057 4.577 4.340 0.096 -0.123 0.278 70 L C -0.334 176.679 176.870 0.240 0.000 1.092 70 L CA -0.273 54.672 54.840 0.175 0.000 0.810 70 L CB 1.021 43.140 42.059 0.101 0.000 1.153 70 L HN 0.419 8.796 8.230 0.245 0.000 0.439 71 A N 4.173 127.094 122.820 0.167 0.000 2.342 71 A HA 0.641 5.111 4.320 0.134 -0.069 0.323 71 A C -1.357 176.261 177.584 0.057 0.000 1.125 71 A CA -1.697 50.424 52.037 0.140 0.000 0.785 71 A CB 3.099 22.207 19.000 0.180 0.000 1.221 71 A HN 0.584 8.728 8.150 0.096 0.064 0.463 72 R N 1.736 122.258 120.500 0.037 0.000 2.490 72 R HA 0.081 4.597 4.340 0.018 -0.165 0.278 72 R C 0.161 176.467 176.300 0.010 0.000 1.069 72 R CA 0.302 56.412 56.100 0.018 0.000 1.080 72 R CB 0.809 31.115 30.300 0.010 0.000 1.030 72 R HN 0.486 8.573 8.270 0.033 0.203 0.491 73 c N 1.672 120.272 118.600 0.001 0.000 2.539 73 c HA -0.131 4.434 4.570 -0.009 0.000 0.271 73 c C -0.980 173.110 174.090 -0.001 0.000 1.412 73 c CA 0.807 57.133 56.329 -0.005 0.000 1.729 73 c CB -0.740 41.762 42.510 -0.013 0.000 1.739 73 c HN 0.087 8.319 8.230 0.003 0.000 0.570 74 L N 0.000 121.224 121.223 0.002 0.000 0.000 74 L HA 0.000 4.341 4.340 0.001 0.000 0.000 74 L CA 0.000 54.841 54.840 0.002 0.000 0.000 74 L CB 0.000 42.060 42.059 0.002 0.000 0.000 74 L HN 0.000 8.163 8.230 0.004 0.069 0.000