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 1afi_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATQTVTLAVP GMTCAACPIT VKKALSKVEG VSKVDVGFEK REAVVTFDDT DATA SEQUENCE KASVQKLTKA TADAGYPSSV KQ 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 A HA 0.000 4.308 4.320 -0.020 0.000 0.000 1 A C 0.000 177.550 177.584 -0.056 0.000 0.000 1 A CA 0.000 52.029 52.037 -0.013 0.000 0.000 1 A CB 0.000 18.995 19.000 -0.008 0.000 0.000 2 T N -3.223 111.248 114.554 -0.138 0.000 3.223 2 T HA 0.526 5.001 4.350 -0.262 -0.283 0.334 2 T C -1.291 173.193 174.700 -0.360 0.000 0.940 2 T CA -0.300 61.661 62.100 -0.232 0.000 1.272 2 T CB 0.724 69.514 68.868 -0.129 0.000 0.982 2 T HN 0.031 8.193 8.240 -0.129 0.000 0.512 3 Q N 2.532 121.912 119.800 -0.700 0.000 2.496 3 Q HA 0.431 4.561 4.340 -0.351 0.000 0.286 3 Q C -2.279 173.236 176.000 -0.808 0.000 1.103 3 Q CA -1.926 53.515 55.803 -0.604 0.000 0.813 3 Q CB 4.535 33.018 28.738 -0.425 0.000 1.444 3 Q HN 0.160 7.787 8.270 -1.073 0.000 0.443 4 T N 0.721 115.072 114.554 -0.339 0.000 2.881 4 T HA 0.824 5.306 4.350 -0.080 -0.180 0.290 4 T C -0.771 173.950 174.700 0.035 0.000 1.000 4 T CA -1.391 60.638 62.100 -0.118 0.000 0.978 4 T CB 0.785 69.606 68.868 -0.078 0.000 0.997 4 T HN 0.085 8.191 8.240 -0.224 0.000 0.443 5 V N 4.953 124.966 119.914 0.164 0.000 3.158 5 V HA 0.376 4.543 4.120 0.079 0.000 0.315 5 V C -1.649 174.495 176.094 0.083 0.000 1.148 5 V CA -2.651 59.724 62.300 0.124 0.000 1.042 5 V CB 3.412 35.344 31.823 0.181 0.000 1.101 5 V HN 0.331 8.683 8.190 0.270 0.000 0.448 6 T N -0.443 114.142 114.554 0.051 0.000 2.945 6 T HA 0.361 4.822 4.350 0.026 -0.096 0.286 6 T C -1.410 173.302 174.700 0.021 0.000 1.025 6 T CA -1.821 60.296 62.100 0.028 0.000 1.039 6 T CB 1.191 70.068 68.868 0.016 0.000 1.068 6 T HN -0.080 8.189 8.240 0.049 0.000 0.497 7 L N 0.586 121.811 121.223 0.004 0.000 2.350 7 L HA 0.368 4.832 4.340 0.004 -0.122 0.260 7 L C -1.132 175.728 176.870 -0.016 0.000 1.015 7 L CA -1.535 53.303 54.840 -0.003 0.000 0.821 7 L CB 5.064 47.119 42.059 -0.006 0.000 1.370 7 L HN 0.348 8.483 8.230 -0.005 0.091 0.416 8 A N 2.495 125.309 122.820 -0.011 0.000 2.322 8 A HA 0.323 4.628 4.320 -0.025 0.000 0.327 8 A C -2.413 175.158 177.584 -0.020 0.000 1.394 8 A CA -1.069 50.958 52.037 -0.016 0.000 0.921 8 A CB 0.917 19.916 19.000 -0.002 0.000 1.153 8 A HN 0.384 8.409 8.150 -0.003 0.124 0.523 9 V N 3.058 122.937 119.914 -0.059 0.000 2.239 9 V HA 0.522 4.638 4.120 -0.007 0.000 0.267 9 V C -2.147 173.877 176.094 -0.116 0.000 1.056 9 V CA -4.112 58.139 62.300 -0.082 0.000 0.830 9 V CB 2.916 34.636 31.823 -0.171 0.000 1.090 9 V HN 0.082 8.223 8.190 -0.081 0.000 0.459 10 P HA 0.119 4.535 4.420 -0.006 0.000 0.254 10 P C -0.691 176.617 177.300 0.013 0.000 1.631 10 P CA -0.063 63.035 63.100 -0.004 0.000 0.861 10 P CB -1.931 29.784 31.700 0.025 0.000 1.663 11 G N -0.419 108.332 108.800 -0.083 0.000 2.494 11 G HA2 -0.055 4.032 3.960 0.212 0.000 0.216 11 G HA3 -0.055 3.856 3.960 -0.082 0.000 0.216 11 G C -0.961 173.959 174.900 0.034 0.000 1.140 11 G CA -0.192 44.929 45.100 0.035 0.000 0.801 11 G HN -0.237 7.796 8.290 -0.251 0.107 0.536 12 M N -3.097 116.511 119.600 0.013 0.000 2.351 12 M HA -0.329 4.456 4.480 0.508 0.000 0.181 12 M C -0.816 175.585 176.300 0.168 0.000 0.852 12 M CA 0.574 56.000 55.300 0.210 0.000 0.520 12 M CB -2.620 30.063 32.600 0.139 0.000 1.076 12 M HN -0.738 7.480 8.290 -0.087 0.021 0.881 13 T N -2.358 112.307 114.554 0.186 0.000 3.219 13 T HA -0.101 4.343 4.350 0.156 0.000 0.249 13 T C 0.382 175.179 174.700 0.161 0.000 1.099 13 T CA -0.628 61.583 62.100 0.184 0.000 0.988 13 T CB -0.305 68.712 68.868 0.249 0.000 0.999 13 T HN -0.307 8.011 8.240 0.130 0.000 0.550 14 C N -1.079 118.323 119.300 0.171 0.000 2.624 14 C HA -0.292 4.062 4.460 -0.177 0.000 0.284 14 C C -0.233 174.844 174.990 0.146 0.000 0.867 14 C CA 1.037 60.073 59.018 0.030 0.000 2.787 14 C CB -0.810 26.931 27.740 0.002 0.000 1.614 14 C HN 0.109 8.379 8.230 0.246 0.107 0.398 15 A N 1.293 124.310 122.820 0.328 0.000 2.826 15 A HA -0.295 4.365 4.320 0.566 0.000 0.274 15 A C -1.294 176.433 177.584 0.239 0.000 1.443 15 A CA 1.417 53.670 52.037 0.361 0.000 0.833 15 A CB -1.005 18.081 19.000 0.144 0.000 1.023 15 A HN 0.476 8.811 8.150 0.307 0.000 0.600 16 A N -4.287 118.678 122.820 0.241 0.000 1.878 16 A HA -0.141 4.252 4.320 0.122 0.000 0.201 16 A C 0.663 178.286 177.584 0.065 0.000 1.684 16 A CA 0.847 52.973 52.037 0.148 0.000 1.113 16 A CB 0.782 19.890 19.000 0.179 0.000 1.131 16 A HN -0.316 8.026 8.150 0.371 0.030 0.472 17 C N 0.691 119.937 119.300 -0.089 0.000 2.398 17 C HA -0.168 3.623 4.460 -1.116 0.000 0.276 17 C C -0.525 174.176 174.990 -0.482 0.000 1.222 17 C CA 4.576 63.224 59.018 -0.616 0.000 1.746 17 C CB -2.232 25.097 27.740 -0.685 0.000 2.039 17 C HN -0.262 8.014 8.230 0.076 0.000 0.470 18 P HA 0.008 4.192 4.420 -0.394 0.000 0.233 18 P C -0.056 177.142 177.300 -0.170 0.000 1.167 18 P CA 1.682 64.534 63.100 -0.413 0.000 0.770 18 P CB -0.602 30.750 31.700 -0.581 0.000 0.837 19 I N -1.455 119.066 120.570 -0.082 0.000 2.556 19 I HA -0.089 4.073 4.170 -0.015 0.000 0.251 19 I C 1.697 177.833 176.117 0.031 0.000 1.105 19 I CA 2.059 63.355 61.300 -0.005 0.000 1.436 19 I CB -0.355 37.664 38.000 0.031 0.000 1.139 19 I HN -0.277 7.690 8.210 -0.084 0.193 0.438 20 T N 2.797 117.405 114.554 0.090 0.000 2.857 20 T HA -0.233 4.169 4.350 0.086 0.000 0.266 20 T C 2.108 176.887 174.700 0.131 0.000 1.048 20 T CA 5.143 67.327 62.100 0.140 0.000 1.139 20 T CB -0.056 68.981 68.868 0.282 0.000 0.874 20 T HN -0.074 8.229 8.240 0.104 0.000 0.455 21 V N 0.782 120.770 119.914 0.123 0.000 2.323 21 V HA -0.522 3.673 4.120 0.126 0.000 0.244 21 V C 1.029 177.133 176.094 0.016 0.000 1.041 21 V CA 4.298 66.641 62.300 0.072 0.000 1.025 21 V CB -0.428 31.381 31.823 -0.023 0.000 0.656 21 V HN -0.059 8.182 8.190 0.085 0.000 0.451 22 K N -0.832 119.559 120.400 -0.015 0.000 2.034 22 K HA -0.387 3.923 4.320 -0.017 0.000 0.214 22 K C 2.038 178.641 176.600 0.005 0.000 1.051 22 K CA 3.473 59.752 56.287 -0.013 0.000 0.931 22 K CB -0.168 32.317 32.500 -0.024 0.000 0.715 22 K HN -0.574 7.654 8.250 -0.037 0.000 0.446 23 K N -3.963 116.445 120.400 0.013 0.000 2.288 23 K HA -0.120 4.207 4.320 0.012 0.000 0.201 23 K C 1.898 178.506 176.600 0.013 0.000 1.048 23 K CA 2.424 58.719 56.287 0.014 0.000 0.956 23 K CB -0.711 31.799 32.500 0.017 0.000 0.746 23 K HN -0.583 7.676 8.250 0.015 0.000 0.461 24 A N -0.166 122.665 122.820 0.018 0.000 1.855 24 A HA -0.220 4.103 4.320 0.006 0.000 0.215 24 A C 1.811 179.395 177.584 0.000 0.000 1.191 24 A CA 2.664 54.708 52.037 0.011 0.000 0.613 24 A CB -0.552 18.464 19.000 0.027 0.000 0.829 24 A HN -0.631 7.378 8.150 0.027 0.157 0.442 25 L N -4.350 116.874 121.223 0.002 0.000 2.156 25 L HA -0.285 4.038 4.340 -0.028 0.000 0.208 25 L C 2.060 178.934 176.870 0.008 0.000 1.095 25 L CA 2.990 57.826 54.840 -0.007 0.000 0.770 25 L CB -0.068 41.992 42.059 0.003 0.000 0.914 25 L HN -0.395 7.840 8.230 0.008 0.000 0.439 26 S N -4.121 111.588 115.700 0.015 0.000 2.447 26 S HA -0.223 4.267 4.470 0.034 0.000 0.233 26 S C 0.677 175.286 174.600 0.015 0.000 1.006 26 S CA 2.262 60.476 58.200 0.022 0.000 0.957 26 S CB 0.404 63.615 63.200 0.018 0.000 0.773 26 S HN -0.391 7.906 8.310 0.013 0.020 0.507 27 K N -3.530 116.874 120.400 0.006 0.000 2.402 27 K HA 0.133 4.457 4.320 0.006 0.000 0.204 27 K C 0.886 177.481 176.600 -0.007 0.000 1.056 27 K CA -0.477 55.812 56.287 0.002 0.000 1.069 27 K CB -0.358 32.143 32.500 0.001 0.000 0.888 27 K HN -0.761 7.328 8.250 0.004 0.163 0.546 28 V N 0.694 120.598 119.914 -0.016 0.000 2.252 28 V HA -0.377 3.723 4.120 -0.033 0.000 0.249 28 V C 0.201 176.276 176.094 -0.033 0.000 1.056 28 V CA 2.928 65.207 62.300 -0.035 0.000 1.022 28 V CB -0.263 31.523 31.823 -0.062 0.000 0.641 28 V HN -0.666 7.317 8.190 -0.011 0.200 0.445 29 E N -4.616 115.570 120.200 -0.023 0.000 2.271 29 E HA 0.047 4.392 4.350 -0.009 0.000 0.286 29 E C -0.717 175.888 176.600 0.007 0.000 1.067 29 E CA 0.441 56.833 56.400 -0.014 0.000 2.148 29 E CB 0.219 29.901 29.700 -0.030 0.000 2.564 29 E HN -0.219 8.132 8.360 -0.016 0.000 1.137 30 G N 0.011 108.821 108.800 0.015 0.000 3.088 30 G HA2 0.081 4.070 3.960 0.049 0.000 0.217 30 G HA3 0.081 4.087 3.960 0.077 0.000 0.217 30 G C -0.095 174.871 174.900 0.109 0.000 1.159 30 G CA -0.313 44.824 45.100 0.061 0.000 0.760 30 G HN 0.091 8.374 8.290 -0.012 0.000 0.550 31 V N -0.669 119.301 119.914 0.093 0.000 2.872 31 V HA -0.367 4.026 4.120 0.290 -0.100 0.302 31 V C -0.614 175.551 176.094 0.117 0.000 1.166 31 V CA 1.492 63.882 62.300 0.150 0.000 1.298 31 V CB 0.213 32.084 31.823 0.078 0.000 0.894 31 V HN -0.351 7.800 8.190 0.038 0.063 0.509 32 S N 7.116 122.891 115.700 0.125 0.000 2.520 32 S HA 0.114 4.615 4.470 0.052 0.000 0.219 32 S C -0.741 173.887 174.600 0.047 0.000 1.028 32 S CA 0.619 58.857 58.200 0.064 0.000 0.921 32 S CB 1.274 64.498 63.200 0.041 0.000 0.844 32 S HN 0.350 8.654 8.310 0.178 0.113 0.495 33 K N -0.500 119.937 120.400 0.062 0.000 2.711 33 K HA 0.217 4.556 4.320 0.032 0.000 0.294 33 K C -2.546 174.085 176.600 0.053 0.000 1.037 33 K CA 0.169 56.481 56.287 0.042 0.000 0.858 33 K CB 3.209 35.723 32.500 0.024 0.000 1.521 33 K HN -0.560 7.748 8.250 0.097 0.000 0.386 34 V N -0.774 119.161 119.914 0.033 0.000 3.258 34 V HA 0.538 4.791 4.120 0.044 -0.107 0.299 34 V C -2.442 173.658 176.094 0.010 0.000 1.376 34 V CA -1.639 60.679 62.300 0.030 0.000 1.063 34 V CB 3.566 35.405 31.823 0.025 0.000 1.103 34 V HN 0.290 8.494 8.190 0.023 0.000 0.451 35 D N -0.390 120.009 120.400 -0.001 0.000 2.738 35 D HA 0.281 4.910 4.640 -0.018 0.000 0.308 35 D C -2.099 174.176 176.300 -0.043 0.000 1.311 35 D CA -0.728 53.261 54.000 -0.017 0.000 0.799 35 D CB 4.302 45.096 40.800 -0.009 0.000 1.332 35 D HN -0.127 8.244 8.370 0.001 0.000 0.441 36 V N -5.517 114.360 119.914 -0.061 0.000 3.232 36 V HA 0.691 4.871 4.120 -0.111 -0.127 0.303 36 V C -1.446 174.588 176.094 -0.100 0.000 1.311 36 V CA -2.771 59.461 62.300 -0.113 0.000 1.061 36 V CB 3.388 35.104 31.823 -0.178 0.000 1.085 36 V HN 0.290 8.452 8.190 -0.047 0.000 0.447 37 G N -0.135 108.588 108.800 -0.129 0.000 2.575 37 G HA2 0.340 4.289 3.960 -0.017 0.000 0.279 37 G HA3 0.340 4.285 3.960 -0.025 0.000 0.279 37 G C -0.942 173.936 174.900 -0.037 0.000 1.460 37 G CA 0.217 45.285 45.100 -0.052 0.000 1.214 37 G HN 0.094 8.274 8.290 -0.184 0.000 0.582 38 F N 4.718 124.649 119.950 -0.032 0.000 2.699 38 F HA -0.189 4.307 4.527 -0.052 0.000 0.298 38 F C 1.143 176.925 175.800 -0.029 0.000 1.154 38 F CA 0.544 58.521 58.000 -0.038 0.000 1.457 38 F CB 0.517 39.496 39.000 -0.034 0.000 1.106 38 F HN 0.331 8.721 8.300 0.149 0.000 0.585 39 E N -1.446 118.858 120.200 0.173 0.000 2.265 39 E HA -0.222 4.180 4.350 0.087 0.000 0.196 39 E C 0.021 176.668 176.600 0.080 0.000 0.996 39 E CA 1.963 58.421 56.400 0.097 0.000 0.832 39 E CB -0.148 29.587 29.700 0.058 0.000 0.756 39 E HN 0.162 8.534 8.360 0.136 0.070 0.491 40 K N -3.226 117.220 120.400 0.077 0.000 2.972 40 K HA 0.086 4.438 4.320 0.054 0.000 0.187 40 K C -1.762 174.858 176.600 0.034 0.000 1.122 40 K CA -0.686 55.630 56.287 0.049 0.000 1.080 40 K CB 0.551 33.066 32.500 0.024 0.000 0.720 40 K HN -0.746 7.512 8.250 0.077 0.038 0.429 41 R N -1.492 119.044 120.500 0.060 0.000 3.158 41 R HA -0.438 3.815 4.340 -0.144 0.000 0.244 41 R C -1.382 174.860 176.300 -0.097 0.000 0.900 41 R CA 1.127 57.204 56.100 -0.039 0.000 0.618 41 R CB -2.182 28.131 30.300 0.023 0.000 1.061 41 R HN -0.479 7.767 8.270 0.152 0.116 0.471 42 E N -4.591 115.542 120.200 -0.112 0.000 2.340 42 E HA 0.731 5.140 4.350 -0.080 -0.107 0.273 42 E C -2.287 174.250 176.600 -0.106 0.000 0.891 42 E CA -2.278 54.071 56.400 -0.086 0.000 0.757 42 E CB 4.809 34.485 29.700 -0.040 0.000 1.231 42 E HN -0.544 7.744 8.360 -0.120 0.000 0.439 43 A N 1.163 123.935 122.820 -0.080 0.000 2.331 43 A HA 0.415 4.767 4.320 -0.088 -0.085 0.320 43 A C -2.208 175.361 177.584 -0.025 0.000 1.138 43 A CA -1.806 50.189 52.037 -0.069 0.000 0.790 43 A CB 3.012 21.970 19.000 -0.070 0.000 1.206 43 A HN 0.476 8.472 8.150 -0.061 0.118 0.470 44 V N 4.067 123.972 119.914 -0.014 0.000 2.435 44 V HA 0.740 5.039 4.120 0.024 -0.165 0.290 44 V C -1.994 174.120 176.094 0.034 0.000 1.030 44 V CA -2.172 60.137 62.300 0.014 0.000 0.881 44 V CB 2.882 34.708 31.823 0.005 0.000 0.983 44 V HN -0.117 7.949 8.190 -0.027 0.107 0.445 45 V N 8.617 128.577 119.914 0.076 0.000 2.876 45 V HA 0.374 4.620 4.120 0.080 -0.078 0.312 45 V C -2.405 173.800 176.094 0.184 0.000 1.085 45 V CA -3.106 59.264 62.300 0.118 0.000 0.945 45 V CB 4.615 36.515 31.823 0.127 0.000 1.017 45 V HN 0.845 9.089 8.190 0.091 0.000 0.428 46 T N 8.014 122.655 114.554 0.143 0.000 2.925 46 T HA 0.595 5.038 4.350 -0.076 -0.139 0.285 46 T C -0.559 174.240 174.700 0.166 0.000 1.021 46 T CA -1.143 60.981 62.100 0.041 0.000 1.042 46 T CB 1.485 70.341 68.868 -0.020 0.000 1.037 46 T HN -0.028 8.160 8.240 0.115 0.121 0.481 47 F N -1.318 118.630 119.950 -0.004 0.000 3.194 47 F HA 0.366 4.999 4.527 -0.003 -0.108 0.327 47 F C -3.125 172.673 175.800 -0.002 0.000 1.141 47 F CA -1.358 56.640 58.000 -0.003 0.000 0.862 47 F CB 1.587 40.585 39.000 -0.003 0.000 1.447 47 F HN 0.563 8.469 8.300 -0.657 0.000 0.479 48 D N 1.121 121.732 120.400 0.352 0.000 2.392 48 D HA 0.392 5.192 4.640 0.024 -0.146 0.228 48 D C -0.316 176.227 176.300 0.404 0.000 1.074 48 D CA -0.113 54.007 54.000 0.201 0.000 0.838 48 D CB 1.944 42.816 40.800 0.121 0.000 1.067 48 D HN -0.263 8.367 8.370 0.434 0.000 0.511 49 D N 5.079 125.681 120.400 0.335 0.000 2.384 49 D HA -0.172 5.063 4.640 0.567 -0.254 0.222 49 D C 0.844 177.249 176.300 0.173 0.000 0.976 49 D CA 2.191 56.418 54.000 0.378 0.000 0.915 49 D CB 0.154 41.112 40.800 0.265 0.000 0.896 49 D HN 0.459 8.784 8.370 0.116 0.115 0.523 50 T N -1.382 113.247 114.554 0.125 0.000 2.995 50 T HA -0.187 4.198 4.350 0.059 0.000 0.269 50 T C 0.897 175.632 174.700 0.059 0.000 1.091 50 T CA 1.992 64.135 62.100 0.071 0.000 1.128 50 T CB 0.397 69.296 68.868 0.053 0.000 0.891 50 T HN -0.344 7.896 8.240 0.130 0.078 0.492 51 K N -3.046 117.398 120.400 0.073 0.000 2.481 51 K HA 0.245 4.579 4.320 0.024 0.000 0.210 51 K C -1.207 175.398 176.600 0.009 0.000 1.161 51 K CA -0.480 55.829 56.287 0.037 0.000 1.023 51 K CB 3.103 35.627 32.500 0.040 0.000 0.971 51 K HN -0.347 7.834 8.250 0.115 0.139 0.577 52 A N -2.255 120.571 122.820 0.010 0.000 2.593 52 A HA 0.336 4.575 4.320 -0.135 0.000 0.304 52 A C -2.750 174.663 177.584 -0.285 0.000 1.233 52 A CA -0.555 51.393 52.037 -0.148 0.000 0.661 52 A CB 2.417 21.299 19.000 -0.197 0.000 1.338 52 A HN -0.226 7.882 8.150 0.091 0.097 0.495 53 S N -3.853 111.439 115.700 -0.680 0.000 2.701 53 S HA 0.085 3.844 4.470 -1.185 0.000 0.267 53 S C -0.454 173.774 174.600 -0.620 0.000 1.034 53 S CA -0.854 56.909 58.200 -0.729 0.000 0.867 53 S CB 1.347 64.457 63.200 -0.150 0.000 1.123 53 S HN -0.400 7.510 8.310 -0.667 0.000 0.470 54 V N 2.306 122.040 119.914 -0.301 0.000 2.277 54 V HA -0.476 3.561 4.120 -0.138 0.000 0.253 54 V C 1.242 177.252 176.094 -0.140 0.000 1.067 54 V CA 4.476 66.692 62.300 -0.141 0.000 1.047 54 V CB -0.027 31.796 31.823 0.001 0.000 0.649 54 V HN 0.661 8.802 8.190 -0.082 0.000 0.447 55 Q N -1.737 117.994 119.800 -0.115 0.000 2.096 55 Q HA -0.424 3.881 4.340 -0.059 0.000 0.208 55 Q C 2.565 178.499 176.000 -0.109 0.000 0.993 55 Q CA 3.530 59.281 55.803 -0.086 0.000 0.862 55 Q CB -0.307 28.390 28.738 -0.070 0.000 0.915 55 Q HN -0.495 7.714 8.270 -0.101 0.001 0.416 56 K N -1.692 118.610 120.400 -0.163 0.000 2.217 56 K HA -0.166 4.090 4.320 -0.105 0.000 0.202 56 K C 2.708 179.216 176.600 -0.153 0.000 1.051 56 K CA 1.494 57.689 56.287 -0.153 0.000 0.952 56 K CB -0.391 31.994 32.500 -0.191 0.000 0.736 56 K HN -0.315 7.731 8.250 -0.206 0.081 0.453 57 L N -0.165 120.939 121.223 -0.198 0.000 1.988 57 L HA -0.371 3.896 4.340 -0.121 0.000 0.207 57 L C 1.904 178.734 176.870 -0.066 0.000 1.071 57 L CA 3.860 58.620 54.840 -0.134 0.000 0.744 57 L CB -0.795 41.179 42.059 -0.143 0.000 0.893 57 L HN 0.162 8.100 8.230 -0.260 0.135 0.433 58 T N -0.395 114.126 114.554 -0.056 0.000 2.849 58 T HA -0.329 4.016 4.350 -0.009 0.000 0.270 58 T C 2.068 176.755 174.700 -0.020 0.000 1.066 58 T CA 3.893 65.979 62.100 -0.024 0.000 1.130 58 T CB -0.734 68.121 68.868 -0.021 0.000 0.864 58 T HN -0.122 8.074 8.240 -0.073 0.000 0.481 59 K N 0.574 120.951 120.400 -0.039 0.000 2.217 59 K HA -0.317 3.988 4.320 -0.024 0.000 0.202 59 K C 1.389 177.972 176.600 -0.028 0.000 1.051 59 K CA 2.855 59.122 56.287 -0.033 0.000 0.952 59 K CB -0.293 32.179 32.500 -0.046 0.000 0.736 59 K HN -0.421 7.678 8.250 -0.058 0.117 0.453 60 A N -1.168 121.633 122.820 -0.032 0.000 1.854 60 A HA -0.223 4.082 4.320 -0.025 0.000 0.214 60 A C 1.801 179.387 177.584 0.004 0.000 1.192 60 A CA 3.118 55.142 52.037 -0.021 0.000 0.611 60 A CB -0.773 18.210 19.000 -0.028 0.000 0.832 60 A HN -0.281 7.701 8.150 -0.045 0.141 0.442 61 T N -0.749 113.820 114.554 0.024 0.000 2.915 61 T HA -0.306 4.111 4.350 0.112 0.000 0.269 61 T C 1.433 176.184 174.700 0.085 0.000 1.071 61 T CA 2.692 64.846 62.100 0.089 0.000 1.132 61 T CB -0.350 68.571 68.868 0.088 0.000 0.878 61 T HN -0.429 7.816 8.240 0.009 0.000 0.479 62 A N 0.471 123.312 122.820 0.035 0.000 1.930 62 A HA -0.039 4.579 4.320 0.034 -0.278 0.217 62 A C 1.179 178.742 177.584 -0.034 0.000 1.175 62 A CA 2.371 54.414 52.037 0.011 0.000 0.627 62 A CB -0.511 18.488 19.000 -0.000 0.000 0.815 62 A HN -0.393 7.561 8.150 0.019 0.207 0.443 63 D N -2.973 117.406 120.400 -0.036 0.000 2.349 63 D HA -0.040 4.563 4.640 -0.061 0.000 0.215 63 D C 0.698 176.948 176.300 -0.083 0.000 1.016 63 D CA 1.388 55.355 54.000 -0.056 0.000 0.870 63 D CB 0.316 41.092 40.800 -0.039 0.000 0.917 63 D HN -0.377 7.865 8.370 -0.021 0.116 0.524 64 A N -2.142 120.630 122.820 -0.081 0.000 2.016 64 A HA -0.095 4.177 4.320 -0.080 0.000 0.217 64 A C 0.062 177.436 177.584 -0.350 0.000 1.162 64 A CA 0.982 52.951 52.037 -0.112 0.000 0.662 64 A CB 0.561 19.577 19.000 0.025 0.000 0.812 64 A HN -0.474 7.451 8.150 -0.040 0.200 0.450 65 G N -4.456 104.048 108.800 -0.493 0.000 2.332 65 G HA2 -0.116 3.593 3.960 -0.419 0.000 0.216 65 G HA3 -0.116 3.291 3.960 -0.922 0.000 0.216 65 G C -1.411 172.854 174.900 -1.058 0.000 1.041 65 G CA -0.323 44.316 45.100 -0.768 0.000 0.836 65 G HN -0.653 7.442 8.290 -0.290 0.021 0.530 66 Y N -1.826 118.468 120.300 -0.010 0.000 2.362 66 Y HA 0.263 4.812 4.550 -0.001 0.000 0.326 66 Y C -2.497 173.397 175.900 -0.010 0.000 1.083 66 Y CA -3.284 54.812 58.100 -0.008 0.000 1.073 66 Y CB 1.716 40.167 38.460 -0.015 0.000 1.211 66 Y HN -0.514 7.654 8.280 -0.186 0.000 0.433 67 P HA 0.046 4.493 4.420 0.046 0.000 0.267 67 P C -1.226 176.118 177.300 0.073 0.000 1.328 67 P CA -0.041 63.101 63.100 0.070 0.000 0.990 67 P CB -0.592 31.139 31.700 0.052 0.000 1.168 68 S N 3.529 119.267 115.700 0.063 0.000 2.748 68 S HA 0.622 5.288 4.470 0.038 -0.173 0.299 68 S C -1.336 173.277 174.600 0.021 0.000 1.119 68 S CA -1.503 56.722 58.200 0.042 0.000 0.997 68 S CB 2.973 66.199 63.200 0.045 0.000 1.223 68 S HN -0.226 8.120 8.310 0.060 0.000 0.541 69 S N -1.797 113.910 115.700 0.012 0.000 2.973 69 S HA 0.310 4.783 4.470 0.005 0.000 0.317 69 S C -2.326 172.277 174.600 0.004 0.000 1.196 69 S CA -0.407 57.797 58.200 0.007 0.000 0.894 69 S CB 1.972 65.177 63.200 0.008 0.000 1.292 69 S HN -0.089 8.302 8.310 0.009 -0.075 0.614 70 V N -0.083 119.834 119.914 0.006 0.000 3.114 70 V HA 0.345 4.618 4.120 0.011 -0.146 0.308 70 V C -1.482 174.622 176.094 0.016 0.000 1.168 70 V CA -2.162 60.145 62.300 0.012 0.000 1.015 70 V CB 3.596 35.426 31.823 0.011 0.000 1.050 70 V HN 0.178 8.372 8.190 0.007 0.000 0.433 71 K N 3.609 124.021 120.400 0.021 0.000 2.478 71 K HA 0.269 4.599 4.320 0.016 0.000 0.205 71 K C -0.631 175.985 176.600 0.026 0.000 1.033 71 K CA -0.886 55.413 56.287 0.020 0.000 1.091 71 K CB 0.417 32.926 32.500 0.016 0.000 0.844 71 K HN 0.436 8.702 8.250 0.026 0.000 0.507 72 Q N 0.000 119.822 119.800 0.036 0.000 2.315 72 Q HA 0.000 4.376 4.340 0.060 0.000 0.214 72 Q CA 0.000 55.830 55.803 0.045 0.000 1.022 72 Q CB 0.000 28.757 28.738 0.032 0.000 1.108 72 Q HN 0.000 8.214 8.270 0.036 0.078 0.481