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 1bv2_1_A DATA FIRST_RESID 1 DATA SEQUENCE ITcGQVNSAV GPcLTYARGG AGPSAAccSG VRSLKAAAST TADRRTAcNc DATA SEQUENCE LKNAARGIKG LNAGNAASIP SKcGVSVPYT ISASIDcSRV S 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 I HA 0.000 4.175 4.170 0.008 0.000 0.288 1 I C 0.000 176.117 176.117 0.000 0.000 1.063 1 I CA 0.000 61.305 61.300 0.008 0.000 1.566 1 I CB 0.000 38.010 38.000 0.016 0.000 1.214 2 T N 4.323 118.875 114.554 -0.002 0.000 2.906 2 T HA 0.423 4.766 4.350 -0.012 0.000 0.295 2 T C 0.748 175.439 174.700 -0.014 0.000 1.061 2 T CA -0.853 61.242 62.100 -0.009 0.000 1.000 2 T CB 2.569 71.433 68.868 -0.006 0.000 1.103 2 T HN -0.095 8.145 8.240 0.000 0.000 0.486 3 c N 3.049 121.636 118.600 -0.021 0.000 2.388 3 c HA -0.311 4.238 4.570 -0.036 0.000 0.277 3 c C 2.125 176.205 174.090 -0.017 0.000 1.210 3 c CA 4.676 60.988 56.329 -0.027 0.000 1.743 3 c CB -0.875 41.617 42.510 -0.030 0.000 2.047 3 c HN 0.843 9.060 8.230 -0.021 0.000 0.458 4 G N -0.864 107.928 108.800 -0.012 0.000 2.574 4 G HA2 -0.519 3.545 3.960 -0.007 0.000 0.220 4 G HA3 -0.519 3.437 3.960 -0.006 0.000 0.220 4 G C 1.206 176.104 174.900 -0.004 0.000 1.173 4 G CA 2.720 47.816 45.100 -0.007 0.000 0.772 4 G HN 0.549 8.831 8.290 -0.013 0.000 0.585 5 Q N 0.969 120.767 119.800 -0.003 0.000 2.014 5 Q HA -0.373 3.968 4.340 0.003 0.000 0.207 5 Q C 2.552 178.554 176.000 0.004 0.000 0.993 5 Q CA 2.780 58.584 55.803 0.002 0.000 0.850 5 Q CB -0.610 28.130 28.738 0.004 0.000 0.916 5 Q HN -0.395 7.875 8.270 -0.004 -0.002 0.417 6 V N 0.341 120.255 119.914 0.000 0.000 2.287 6 V HA -0.614 3.514 4.120 0.013 0.000 0.248 6 V C 1.641 177.737 176.094 0.003 0.000 1.053 6 V CA 4.787 67.088 62.300 0.002 0.000 1.027 6 V CB -0.357 31.458 31.823 -0.014 0.000 0.646 6 V HN -0.236 7.951 8.190 -0.004 0.000 0.447 7 N N -0.114 118.583 118.700 -0.004 0.000 2.036 7 N HA -0.479 4.259 4.740 -0.002 0.000 0.195 7 N C 2.564 178.078 175.510 0.005 0.000 1.037 7 N CA 3.146 56.195 53.050 -0.002 0.000 0.855 7 N CB -0.204 38.279 38.487 -0.006 0.000 1.033 7 N HN 0.294 8.560 8.380 -0.009 0.108 0.423 8 S N 0.649 116.352 115.700 0.005 0.000 2.348 8 S HA -0.273 4.201 4.470 0.008 0.000 0.221 8 S C 2.038 176.645 174.600 0.012 0.000 1.033 8 S CA 2.934 61.138 58.200 0.008 0.000 1.010 8 S CB -0.498 62.706 63.200 0.006 0.000 0.891 8 S HN -0.100 8.211 8.310 0.002 0.000 0.442 9 A N 1.490 124.318 122.820 0.013 0.000 1.915 9 A HA -0.282 4.047 4.320 0.016 0.000 0.220 9 A C 2.244 179.842 177.584 0.023 0.000 1.198 9 A CA 3.070 55.118 52.037 0.018 0.000 0.647 9 A CB -0.634 18.379 19.000 0.021 0.000 0.825 9 A HN 0.279 8.435 8.150 0.011 0.000 0.456 10 V N -6.829 113.100 119.914 0.026 0.000 3.217 10 V HA -0.152 3.990 4.120 0.038 0.000 0.264 10 V C 1.596 177.710 176.094 0.033 0.000 1.135 10 V CA 0.422 62.742 62.300 0.033 0.000 1.142 10 V CB -1.548 30.296 31.823 0.036 0.000 0.754 10 V HN -0.115 8.088 8.190 0.022 0.000 0.484 11 G N 1.691 110.506 108.800 0.025 0.000 2.679 11 G HA2 -0.310 3.664 3.960 0.024 0.000 0.222 11 G HA3 -0.310 3.662 3.960 0.020 0.000 0.222 11 G C -1.349 173.571 174.900 0.033 0.000 1.164 11 G CA 3.721 48.836 45.100 0.025 0.000 0.769 11 G HN 0.157 8.305 8.290 0.021 0.155 0.610 12 P HA -0.211 4.228 4.420 0.032 0.000 0.216 12 P C 1.138 178.470 177.300 0.053 0.000 1.154 12 P CA 2.582 65.702 63.100 0.033 0.000 0.865 12 P CB -0.248 31.465 31.700 0.021 0.000 0.789 13 c N -3.332 115.303 118.600 0.060 0.000 2.476 13 c HA -0.149 4.483 4.570 0.103 0.000 0.278 13 c C 2.400 176.564 174.090 0.123 0.000 1.274 13 c CA 3.663 60.049 56.329 0.095 0.000 1.713 13 c CB -1.352 41.206 42.510 0.079 0.000 2.039 13 c HN -0.355 7.811 8.230 0.049 0.093 0.484 14 L N 0.245 121.514 121.223 0.078 0.000 2.034 14 L HA -0.585 3.786 4.340 0.052 0.000 0.217 14 L C 2.173 179.076 176.870 0.055 0.000 1.077 14 L CA 3.841 58.715 54.840 0.056 0.000 0.769 14 L CB -0.882 41.197 42.059 0.034 0.000 0.890 14 L HN 0.531 8.798 8.230 0.062 0.000 0.435 15 T N 0.121 114.715 114.554 0.066 0.000 2.597 15 T HA -0.492 3.880 4.350 0.036 0.000 0.267 15 T C 1.384 176.132 174.700 0.081 0.000 1.053 15 T CA 5.219 67.357 62.100 0.063 0.000 1.165 15 T CB -0.586 68.324 68.868 0.070 0.000 0.863 15 T HN -0.428 7.843 8.240 0.065 0.008 0.427 16 Y N 2.352 122.655 120.300 0.005 0.000 2.070 16 Y HA -0.396 4.294 4.550 0.005 -0.137 0.280 16 Y C 2.053 177.957 175.900 0.006 0.000 1.148 16 Y CA 2.826 60.929 58.100 0.006 0.000 1.125 16 Y CB -0.550 37.914 38.460 0.006 0.000 0.975 16 Y HN -0.768 7.649 8.280 0.229 0.000 0.492 17 A N -1.046 121.753 122.820 -0.035 0.000 1.954 17 A HA -0.484 3.948 4.320 -0.178 -0.218 0.222 17 A C 2.046 179.536 177.584 -0.155 0.000 1.199 17 A CA 2.930 54.901 52.037 -0.110 0.000 0.657 17 A CB -0.677 18.331 19.000 0.014 0.000 0.823 17 A HN 0.227 8.485 8.150 0.179 0.000 0.463 18 R N -3.758 116.682 120.500 -0.099 0.000 2.055 18 R HA -0.272 4.009 4.340 -0.072 0.016 0.226 18 R C 0.572 176.802 176.300 -0.116 0.000 1.135 18 R CA 1.956 58.007 56.100 -0.081 0.000 0.959 18 R CB 1.282 31.558 30.300 -0.039 0.000 0.854 18 R HN 0.028 8.251 8.270 -0.056 0.013 0.431 19 G N -4.873 103.850 108.800 -0.129 0.000 3.669 19 G HA2 -0.060 3.775 3.960 -0.209 0.000 0.230 19 G HA3 -0.060 3.844 3.960 -0.094 0.000 0.230 19 G C -1.465 173.400 174.900 -0.058 0.000 2.671 19 G CA -0.250 44.774 45.100 -0.127 0.000 0.975 19 G HN -0.331 7.898 8.290 -0.103 0.000 0.448 20 G N -1.097 107.686 108.800 -0.029 0.000 3.175 20 G HA2 0.183 4.165 3.960 0.037 0.000 0.255 20 G HA3 0.183 4.230 3.960 0.064 -0.049 0.255 20 G C -1.303 173.692 174.900 0.159 0.000 1.352 20 G CA -0.898 44.235 45.100 0.055 0.000 1.037 20 G HN -0.598 7.536 8.290 -0.077 0.109 0.556 21 A N -1.743 121.173 122.820 0.159 0.000 2.257 21 A HA 0.450 4.908 4.320 0.229 0.000 0.289 21 A C -0.189 177.523 177.584 0.213 0.000 1.095 21 A CA -0.272 51.877 52.037 0.185 0.000 0.836 21 A CB 0.840 19.890 19.000 0.084 0.000 1.111 21 A HN 0.355 8.569 8.150 0.107 0.000 0.497 22 G N -2.172 106.646 108.800 0.031 0.000 2.347 22 G HA2 -0.115 3.742 3.960 -0.172 0.000 0.341 22 G HA3 -0.115 3.741 3.960 -0.172 0.000 0.341 22 G C -3.310 171.058 174.900 -0.887 0.000 1.287 22 G CA -0.435 44.506 45.100 -0.266 0.000 0.984 22 G HN -0.389 7.916 8.290 0.024 0.000 0.526 23 P HA 0.272 4.517 4.420 -0.293 0.000 0.276 23 P C -1.375 175.811 177.300 -0.190 0.000 1.261 23 P CA -0.492 62.385 63.100 -0.372 0.000 0.800 23 P CB 0.878 32.415 31.700 -0.271 0.000 1.066 24 S N -1.551 114.088 115.700 -0.102 0.000 2.689 24 S HA 0.022 4.453 4.470 -0.066 0.000 0.306 24 S C 0.823 175.397 174.600 -0.044 0.000 1.104 24 S CA -1.919 56.245 58.200 -0.060 0.000 0.973 24 S CB 1.360 64.541 63.200 -0.031 0.000 1.121 24 S HN -0.423 7.838 8.310 -0.081 0.000 0.523 25 A N 2.211 125.011 122.820 -0.033 0.000 1.978 25 A HA -0.257 4.047 4.320 -0.027 0.000 0.220 25 A C 1.293 178.867 177.584 -0.016 0.000 1.170 25 A CA 2.948 54.971 52.037 -0.024 0.000 0.636 25 A CB -0.490 18.500 19.000 -0.018 0.000 0.810 25 A HN 0.654 8.785 8.150 -0.031 0.000 0.448 26 A N -1.983 120.829 122.820 -0.013 0.000 1.898 26 A HA -0.236 4.082 4.320 -0.002 0.000 0.216 26 A C 1.222 178.805 177.584 -0.002 0.000 1.181 26 A CA 2.777 54.811 52.037 -0.004 0.000 0.620 26 A CB -0.754 18.246 19.000 -0.000 0.000 0.819 26 A HN -0.311 7.804 8.150 -0.015 0.026 0.442 27 c N 0.160 118.756 118.600 -0.006 0.000 2.436 27 c HA -0.226 4.352 4.570 0.013 0.000 0.277 27 c C 2.278 176.367 174.090 -0.002 0.000 1.241 27 c CA 1.766 58.095 56.329 0.001 0.000 1.721 27 c CB -2.613 39.891 42.510 -0.009 0.000 2.043 27 c HN 0.061 8.181 8.230 -0.015 0.100 0.472 28 c N 1.908 120.499 118.600 -0.015 0.000 2.386 28 c HA -0.466 4.098 4.570 -0.010 0.000 0.279 28 c C 2.149 176.237 174.090 -0.004 0.000 1.208 28 c CA 5.677 61.998 56.329 -0.013 0.000 1.747 28 c CB -2.021 40.476 42.510 -0.022 0.000 2.046 28 c HN 0.418 8.632 8.230 -0.026 0.000 0.453 29 S N -0.770 114.927 115.700 -0.004 0.000 2.392 29 S HA -0.442 4.027 4.470 -0.001 0.000 0.232 29 S C 2.114 176.718 174.600 0.006 0.000 1.041 29 S CA 3.940 62.140 58.200 -0.000 0.000 1.026 29 S CB -0.494 62.706 63.200 -0.001 0.000 0.845 29 S HN 0.260 8.460 8.310 -0.008 0.104 0.465 30 G N 1.089 109.894 108.800 0.009 0.000 2.453 30 G HA2 -0.298 3.671 3.960 0.016 0.000 0.215 30 G HA3 -0.298 3.692 3.960 0.019 -0.019 0.215 30 G C 0.891 175.804 174.900 0.023 0.000 1.201 30 G CA 2.087 47.197 45.100 0.017 0.000 0.784 30 G HN -0.073 8.010 8.290 0.006 0.210 0.545 31 V N 3.282 123.210 119.914 0.024 0.000 2.282 31 V HA -0.573 3.574 4.120 0.045 0.000 0.249 31 V C 2.071 178.179 176.094 0.023 0.000 1.057 31 V CA 4.164 66.481 62.300 0.030 0.000 1.032 31 V CB -0.498 31.338 31.823 0.022 0.000 0.645 31 V HN 0.134 8.336 8.190 0.019 0.000 0.447 32 R N -1.237 119.270 120.500 0.012 0.000 2.094 32 R HA -0.582 3.761 4.340 0.005 0.000 0.239 32 R C 2.178 178.486 176.300 0.014 0.000 1.137 32 R CA 4.318 60.423 56.100 0.008 0.000 0.943 32 R CB -0.461 29.840 30.300 0.003 0.000 0.850 32 R HN 0.361 8.638 8.270 0.009 -0.002 0.433 33 S N -0.863 114.846 115.700 0.016 0.000 2.368 33 S HA -0.343 4.135 4.470 0.014 0.000 0.226 33 S C 1.963 176.579 174.600 0.026 0.000 1.044 33 S CA 3.865 62.076 58.200 0.018 0.000 1.062 33 S CB -0.284 62.926 63.200 0.017 0.000 0.931 33 S HN -0.024 8.119 8.310 0.014 0.175 0.440 34 L N 0.964 122.209 121.223 0.037 0.000 1.971 34 L HA -0.478 3.894 4.340 0.053 0.000 0.215 34 L C 1.892 178.794 176.870 0.054 0.000 1.072 34 L CA 3.706 58.580 54.840 0.057 0.000 0.758 34 L CB -0.701 41.412 42.059 0.089 0.000 0.889 34 L HN 0.173 8.355 8.230 0.035 0.069 0.433 35 K N -2.825 117.599 120.400 0.040 0.000 2.059 35 K HA -0.470 3.864 4.320 0.023 0.000 0.212 35 K C 2.295 178.907 176.600 0.021 0.000 1.050 35 K CA 2.734 59.035 56.287 0.022 0.000 0.927 35 K CB -0.685 31.817 32.500 0.004 0.000 0.714 35 K HN -0.116 8.156 8.250 0.036 0.000 0.447 36 A N -2.431 120.400 122.820 0.018 0.000 1.872 36 A HA -0.138 4.189 4.320 0.012 0.000 0.214 36 A C 1.889 179.484 177.584 0.019 0.000 1.187 36 A CA 2.195 54.241 52.037 0.015 0.000 0.614 36 A CB -0.160 18.847 19.000 0.011 0.000 0.826 36 A HN -0.190 7.887 8.150 0.018 0.084 0.442 37 A N -0.780 122.054 122.820 0.023 0.000 1.908 37 A HA -0.225 4.106 4.320 0.018 0.000 0.218 37 A C 0.546 178.146 177.584 0.027 0.000 1.181 37 A CA 1.614 53.664 52.037 0.023 0.000 0.627 37 A CB 0.227 19.243 19.000 0.025 0.000 0.818 37 A HN 0.226 8.283 8.150 0.025 0.108 0.445 38 A N -3.425 119.418 122.820 0.039 0.000 2.328 38 A HA 0.005 4.348 4.320 0.039 0.000 0.284 38 A C -1.265 176.340 177.584 0.034 0.000 1.160 38 A CA 0.053 52.117 52.037 0.045 0.000 0.818 38 A CB 0.704 19.750 19.000 0.077 0.000 1.087 38 A HN -0.354 7.822 8.150 0.044 0.000 0.504 39 S N 2.958 118.675 115.700 0.028 0.000 2.741 39 S HA 0.179 4.659 4.470 0.017 0.000 0.245 39 S C 0.544 175.156 174.600 0.020 0.000 1.083 39 S CA 0.427 58.638 58.200 0.020 0.000 0.873 39 S CB 2.291 65.499 63.200 0.015 0.000 0.814 39 S HN 0.412 9.071 8.310 0.029 -0.331 0.476 40 T N 3.989 118.557 114.554 0.023 0.000 2.949 40 T HA 0.391 4.751 4.350 0.018 0.000 0.287 40 T C 0.612 175.331 174.700 0.031 0.000 1.034 40 T CA -1.088 61.025 62.100 0.022 0.000 1.018 40 T CB 1.932 70.810 68.868 0.017 0.000 1.135 40 T HN -0.245 8.354 8.240 0.024 -0.344 0.532 41 T N 2.040 116.611 114.554 0.027 0.000 2.685 41 T HA -0.418 3.957 4.350 0.042 0.000 0.268 41 T C 1.708 176.432 174.700 0.041 0.000 1.034 41 T CA 4.631 66.752 62.100 0.035 0.000 1.149 41 T CB -0.404 68.480 68.868 0.026 0.000 0.860 41 T HN 0.199 8.452 8.240 0.021 0.000 0.449 42 A N 0.672 123.509 122.820 0.029 0.000 1.851 42 A HA -0.307 4.026 4.320 0.022 0.000 0.216 42 A C 1.894 179.495 177.584 0.029 0.000 1.195 42 A CA 3.518 55.569 52.037 0.024 0.000 0.622 42 A CB -0.952 18.057 19.000 0.016 0.000 0.831 42 A HN 0.164 8.318 8.150 0.024 0.010 0.444 43 D N -1.045 119.374 120.400 0.032 0.000 2.106 43 D HA -0.413 4.241 4.640 0.023 0.000 0.191 43 D C 1.965 178.303 176.300 0.064 0.000 0.997 43 D CA 3.604 57.627 54.000 0.037 0.000 0.834 43 D CB -0.592 40.232 40.800 0.040 0.000 0.956 43 D HN 0.035 8.422 8.370 0.029 0.000 0.448 44 R N 0.474 121.033 120.500 0.099 0.000 2.115 44 R HA -0.418 4.095 4.340 0.288 0.000 0.239 44 R C 2.528 178.945 176.300 0.195 0.000 1.133 44 R CA 3.294 59.517 56.100 0.205 0.000 0.935 44 R CB -0.100 30.294 30.300 0.157 0.000 0.853 44 R HN -0.000 8.316 8.270 0.076 0.000 0.433 45 R N -2.507 118.060 120.500 0.111 0.000 2.096 45 R HA -0.363 4.025 4.340 0.081 0.000 0.240 45 R C 2.398 178.674 176.300 -0.041 0.000 1.139 45 R CA 3.640 59.770 56.100 0.049 0.000 0.952 45 R CB -0.283 30.038 30.300 0.035 0.000 0.854 45 R HN 0.181 8.507 8.270 0.094 0.000 0.436 46 T N 1.561 116.098 114.554 -0.027 0.000 2.597 46 T HA -0.474 3.845 4.350 -0.052 0.000 0.267 46 T C 1.531 176.158 174.700 -0.121 0.000 1.053 46 T CA 5.217 67.285 62.100 -0.054 0.000 1.165 46 T CB -0.582 68.271 68.868 -0.024 0.000 0.863 46 T HN 0.049 8.291 8.240 0.004 0.000 0.427 47 A N 0.662 123.401 122.820 -0.135 0.000 1.873 47 A HA -0.358 3.862 4.320 -0.166 0.000 0.218 47 A C 1.683 178.919 177.584 -0.581 0.000 1.193 47 A CA 3.288 55.173 52.037 -0.253 0.000 0.629 47 A CB -1.171 17.752 19.000 -0.127 0.000 0.826 47 A HN 0.045 8.161 8.150 -0.057 0.000 0.447 48 c N -0.633 117.386 118.600 -0.968 0.000 2.336 48 c HA -0.525 3.012 4.570 -1.721 0.000 0.275 48 c C 2.118 175.965 174.090 -0.404 0.000 1.175 48 c CA 4.362 60.080 56.329 -1.018 0.000 1.771 48 c CB -1.851 40.422 42.510 -0.395 0.000 2.030 48 c HN 0.208 7.990 8.230 -0.747 0.000 0.442 49 N N -0.366 118.192 118.700 -0.238 0.000 2.043 49 N HA -0.320 4.359 4.740 -0.102 0.000 0.193 49 N C 2.303 177.739 175.510 -0.124 0.000 1.037 49 N CA 3.731 56.703 53.050 -0.130 0.000 0.851 49 N CB -0.666 37.771 38.487 -0.083 0.000 1.027 49 N HN -0.021 8.225 8.380 -0.223 0.000 0.422 50 c N 0.639 119.157 118.600 -0.136 0.000 2.376 50 c HA -0.335 4.192 4.570 -0.072 0.000 0.275 50 c C 2.441 176.472 174.090 -0.098 0.000 1.200 50 c CA 4.495 60.763 56.329 -0.101 0.000 1.756 50 c CB -1.985 40.466 42.510 -0.099 0.000 2.050 50 c HN 0.439 8.576 8.230 -0.155 0.000 0.460 51 L N -0.925 120.212 121.223 -0.144 0.000 1.976 51 L HA -0.556 3.744 4.340 -0.065 0.000 0.209 51 L C 1.826 178.655 176.870 -0.069 0.000 1.071 51 L CA 3.441 58.220 54.840 -0.101 0.000 0.746 51 L CB -0.664 41.314 42.059 -0.135 0.000 0.890 51 L HN 0.503 8.603 8.230 -0.220 -0.001 0.432 52 K N -0.602 119.749 120.400 -0.082 0.000 2.052 52 K HA -0.410 3.892 4.320 -0.030 0.000 0.215 52 K C 2.313 178.892 176.600 -0.035 0.000 1.053 52 K CA 2.562 58.821 56.287 -0.046 0.000 0.934 52 K CB -0.576 31.895 32.500 -0.048 0.000 0.717 52 K HN 0.095 8.270 8.250 -0.126 0.000 0.450 53 N N -1.668 117.007 118.700 -0.042 0.000 2.025 53 N HA -0.246 4.479 4.740 -0.025 0.000 0.194 53 N C 2.211 177.706 175.510 -0.025 0.000 1.044 53 N CA 2.737 55.768 53.050 -0.031 0.000 0.851 53 N CB 0.186 38.652 38.487 -0.034 0.000 1.036 53 N HN -0.189 8.159 8.380 -0.056 -0.001 0.422 54 A N -0.518 122.285 122.820 -0.028 0.000 1.892 54 A HA -0.353 3.957 4.320 -0.017 0.000 0.218 54 A C 1.317 178.892 177.584 -0.014 0.000 1.188 54 A CA 2.831 54.856 52.037 -0.020 0.000 0.631 54 A CB -0.414 18.574 19.000 -0.021 0.000 0.822 54 A HN 0.086 8.213 8.150 -0.037 0.000 0.447 55 A N -4.986 117.825 122.820 -0.015 0.000 2.223 55 A HA -0.089 4.226 4.320 -0.007 0.000 0.222 55 A C 0.184 177.762 177.584 -0.009 0.000 1.317 55 A CA 0.583 52.614 52.037 -0.009 0.000 0.985 55 A CB -1.479 17.517 19.000 -0.006 0.000 0.858 55 A HN -0.006 8.133 8.150 -0.020 0.000 0.496 56 R N -2.530 117.963 120.500 -0.011 0.000 2.221 56 R HA 0.033 4.368 4.340 -0.009 0.000 0.195 56 R C 0.332 176.626 176.300 -0.008 0.000 0.956 56 R CA 0.682 56.776 56.100 -0.010 0.000 1.064 56 R CB 1.518 31.811 30.300 -0.011 0.000 1.049 56 R HN -0.287 7.837 8.270 -0.012 0.139 0.534 57 G N -1.339 107.455 108.800 -0.008 0.000 4.291 57 G HA2 0.245 4.201 3.960 -0.007 0.000 0.304 57 G HA3 0.245 4.201 3.960 -0.007 0.000 0.304 57 G C -1.022 173.874 174.900 -0.007 0.000 1.264 57 G CA -0.279 44.817 45.100 -0.007 0.000 1.039 57 G HN -0.536 7.748 8.290 -0.009 0.000 0.578 58 I N 0.513 121.079 120.570 -0.008 0.000 2.466 58 I HA 0.042 4.208 4.170 -0.007 0.000 0.279 58 I C -0.402 175.709 176.117 -0.010 0.000 1.033 58 I CA -0.218 61.077 61.300 -0.008 0.000 1.123 58 I CB 1.191 39.187 38.000 -0.008 0.000 1.237 58 I HN -0.380 7.759 8.210 -0.008 0.066 0.460 59 K N 6.810 127.204 120.400 -0.010 0.000 2.684 59 K HA 0.085 4.399 4.320 -0.011 0.000 0.215 59 K C -0.165 176.427 176.600 -0.014 0.000 1.073 59 K CA 0.417 56.697 56.287 -0.011 0.000 1.197 59 K CB -0.325 32.170 32.500 -0.009 0.000 0.955 59 K HN 0.674 8.919 8.250 -0.008 0.000 0.473 60 G N -1.968 106.822 108.800 -0.016 0.000 2.695 60 G HA2 0.073 4.020 3.960 -0.022 0.000 0.205 60 G HA3 0.073 4.021 3.960 -0.019 0.000 0.205 60 G C -1.087 173.794 174.900 -0.032 0.000 1.068 60 G CA -0.685 44.402 45.100 -0.022 0.000 0.842 60 G HN -0.253 7.891 8.290 -0.015 0.137 0.628 61 L N 0.363 121.569 121.223 -0.028 0.000 2.581 61 L HA -0.354 3.962 4.340 -0.040 0.000 0.299 61 L C -0.878 175.963 176.870 -0.048 0.000 1.261 61 L CA 1.317 56.136 54.840 -0.035 0.000 0.866 61 L CB 0.549 42.595 42.059 -0.022 0.000 1.113 61 L HN -0.685 7.532 8.230 -0.021 0.000 0.514 62 N N 3.094 121.754 118.700 -0.067 0.000 2.459 62 N HA 0.062 4.764 4.740 -0.063 0.000 0.288 62 N C -0.430 175.046 175.510 -0.056 0.000 1.186 62 N CA -0.760 52.244 53.050 -0.077 0.000 0.917 62 N CB 2.369 40.777 38.487 -0.132 0.000 1.219 62 N HN -0.254 8.082 8.380 -0.073 0.000 0.525 63 A N 0.775 123.566 122.820 -0.048 0.000 1.903 63 A HA 0.151 4.457 4.320 -0.023 0.000 0.213 63 A C 0.538 178.105 177.584 -0.028 0.000 1.185 63 A CA 1.621 53.640 52.037 -0.030 0.000 0.628 63 A CB 0.380 19.366 19.000 -0.023 0.000 0.830 63 A HN 0.363 8.482 8.150 -0.052 0.000 0.446 64 G N -3.441 105.336 108.800 -0.038 0.000 3.863 64 G HA2 0.320 4.274 3.960 -0.010 0.000 0.290 64 G HA3 0.320 4.270 3.960 -0.017 0.000 0.290 64 G C -1.844 173.030 174.900 -0.043 0.000 1.018 64 G CA -0.147 44.938 45.100 -0.025 0.000 0.824 64 G HN -0.185 8.359 8.290 -0.051 -0.284 0.507 65 N N -1.331 117.307 118.700 -0.103 0.000 2.594 65 N HA 0.061 4.700 4.740 -0.168 0.000 0.237 65 N C 1.640 177.047 175.510 -0.172 0.000 1.057 65 N CA 0.821 53.724 53.050 -0.246 0.000 0.883 65 N CB 1.102 39.322 38.487 -0.444 0.000 1.538 65 N HN -0.641 7.678 8.380 -0.097 0.003 0.451 66 A N 0.884 123.634 122.820 -0.117 0.000 1.892 66 A HA -0.328 3.995 4.320 -0.032 -0.022 0.218 66 A C 0.592 178.193 177.584 0.028 0.000 1.188 66 A CA 3.115 55.131 52.037 -0.036 0.000 0.631 66 A CB -0.636 18.348 19.000 -0.028 0.000 0.822 66 A HN 0.158 8.235 8.150 -0.121 0.000 0.447 67 A N -5.945 116.888 122.820 0.022 0.000 2.359 67 A HA 0.026 4.376 4.320 0.050 0.000 0.240 67 A C -0.524 177.098 177.584 0.065 0.000 1.306 67 A CA 0.110 52.172 52.037 0.042 0.000 0.898 67 A CB -1.313 17.702 19.000 0.026 0.000 0.956 67 A HN 0.180 8.329 8.150 -0.003 0.000 0.497 68 S N -1.474 114.291 115.700 0.109 0.000 2.539 68 S HA 0.119 4.656 4.470 0.110 0.000 0.226 68 S C 1.327 176.049 174.600 0.202 0.000 1.054 68 S CA 0.258 58.559 58.200 0.169 0.000 0.910 68 S CB 0.937 64.283 63.200 0.242 0.000 0.818 68 S HN -0.309 7.841 8.310 0.109 0.226 0.490 69 I N 3.254 123.970 120.570 0.243 0.000 2.113 69 I HA -0.384 3.855 4.170 0.115 0.000 0.242 69 I C -0.939 175.211 176.117 0.056 0.000 1.057 69 I CA 4.890 66.281 61.300 0.151 0.000 1.314 69 I CB -3.050 35.044 38.000 0.157 0.000 1.022 69 I HN -0.528 7.833 8.210 0.251 0.000 0.408 70 P HA -0.193 4.234 4.420 0.012 0.000 0.214 70 P C 0.996 178.306 177.300 0.017 0.000 1.163 70 P CA 3.184 66.299 63.100 0.024 0.000 0.883 70 P CB -0.800 30.913 31.700 0.023 0.000 0.788 71 S N -3.936 111.784 115.700 0.033 0.000 2.420 71 S HA -0.217 4.264 4.470 0.018 0.000 0.237 71 S C 1.347 175.955 174.600 0.014 0.000 1.023 71 S CA 2.534 60.751 58.200 0.028 0.000 0.991 71 S CB -0.166 63.062 63.200 0.047 0.000 0.792 71 S HN -0.095 8.195 8.310 0.048 0.049 0.488 72 K N -0.749 119.653 120.400 0.003 0.000 2.141 72 K HA 0.008 4.310 4.320 -0.031 0.000 0.202 72 K C 1.303 177.872 176.600 -0.052 0.000 1.045 72 K CA 0.864 57.125 56.287 -0.043 0.000 0.971 72 K CB 0.618 33.046 32.500 -0.120 0.000 0.795 72 K HN 0.050 8.163 8.250 0.019 0.148 0.459 73 c N -1.061 117.510 118.600 -0.049 0.000 2.793 73 c HA 0.011 4.551 4.570 -0.049 0.000 0.285 73 c C 0.335 174.411 174.090 -0.025 0.000 1.325 73 c CA 0.668 56.972 56.329 -0.042 0.000 1.694 73 c CB 1.003 43.489 42.510 -0.040 0.000 2.151 73 c HN 0.062 8.267 8.230 -0.041 0.000 0.532 74 G N 0.505 109.295 108.800 -0.017 0.000 2.884 74 G HA2 -0.185 3.807 3.960 -0.011 0.000 0.261 74 G HA3 -0.185 3.766 3.960 -0.014 0.000 0.261 74 G C -1.177 173.713 174.900 -0.016 0.000 1.025 74 G CA -0.066 45.026 45.100 -0.014 0.000 1.228 74 G HN 0.130 8.412 8.290 -0.013 0.000 0.558 75 V N 2.771 122.676 119.914 -0.016 0.000 2.806 75 V HA 0.099 4.210 4.120 -0.016 0.000 0.239 75 V C -0.197 175.881 176.094 -0.025 0.000 1.113 75 V CA 0.746 63.035 62.300 -0.018 0.000 1.137 75 V CB 0.396 32.211 31.823 -0.014 0.000 0.865 75 V HN -0.005 8.176 8.190 -0.015 0.000 0.482 76 S N -1.007 114.673 115.700 -0.033 0.000 3.431 76 S HA -0.055 4.388 4.470 -0.045 0.000 0.884 76 S C -1.738 172.813 174.600 -0.082 0.000 0.414 76 S CA -0.041 58.129 58.200 -0.049 0.000 1.396 76 S CB -0.834 62.340 63.200 -0.043 0.000 0.842 76 S HN -0.511 7.781 8.310 -0.029 0.000 1.090 77 V N 0.061 119.912 119.914 -0.105 0.000 2.815 77 V HA 0.624 4.597 4.120 -0.244 0.000 0.314 77 V C -1.417 174.518 176.094 -0.264 0.000 1.064 77 V CA -2.569 59.606 62.300 -0.209 0.000 0.952 77 V CB 0.839 32.567 31.823 -0.159 0.000 1.020 77 V HN -0.224 7.920 8.190 -0.078 0.000 0.439 78 P HA -0.001 4.300 4.420 -0.199 0.000 0.217 78 P C -1.044 176.114 177.300 -0.236 0.000 1.154 78 P CA 1.333 64.215 63.100 -0.364 0.000 0.841 78 P CB 0.256 31.705 31.700 -0.418 0.000 0.788 79 Y N -4.562 115.742 120.300 0.007 0.000 2.549 79 Y HA 0.350 4.905 4.550 0.008 0.000 0.339 79 Y C -1.208 174.699 175.900 0.011 0.000 1.053 79 Y CA -2.474 55.631 58.100 0.008 0.000 1.105 79 Y CB 1.564 40.029 38.460 0.007 0.000 1.258 79 Y HN -0.699 6.847 8.280 -1.224 0.000 0.478 80 T N 1.232 115.913 114.554 0.211 0.000 3.262 80 T HA -0.037 4.416 4.350 0.171 0.000 0.336 80 T C -0.785 173.978 174.700 0.105 0.000 0.911 80 T CA -0.478 61.706 62.100 0.141 0.000 1.154 80 T CB 0.451 69.365 68.868 0.077 0.000 1.007 80 T HN -0.027 8.328 8.240 0.192 0.000 0.488 81 I N 2.671 123.300 120.570 0.099 0.000 3.738 81 I HA -0.401 3.795 4.170 0.043 0.000 0.126 81 I C -1.454 174.689 176.117 0.043 0.000 1.027 81 I CA 0.744 62.078 61.300 0.058 0.000 2.739 81 I CB -0.877 37.158 38.000 0.057 0.000 1.336 81 I HN 0.117 8.402 8.210 0.125 0.000 0.342 82 S N 2.417 118.142 115.700 0.041 0.000 2.648 82 S HA 0.147 4.631 4.470 0.024 0.000 0.305 82 S C -0.518 174.091 174.600 0.014 0.000 1.094 82 S CA -1.401 56.816 58.200 0.030 0.000 0.983 82 S CB 2.793 66.018 63.200 0.042 0.000 1.101 82 S HN -0.506 7.831 8.310 0.045 0.000 0.514 83 A N 2.695 125.521 122.820 0.010 0.000 2.303 83 A HA 0.411 4.730 4.320 -0.000 0.000 0.217 83 A C 0.670 178.257 177.584 0.004 0.000 1.205 83 A CA 0.555 52.593 52.037 0.003 0.000 0.875 83 A CB 0.251 19.251 19.000 -0.000 0.000 0.910 83 A HN 0.708 8.865 8.150 0.011 0.000 0.501 84 S N -0.498 115.208 115.700 0.010 0.000 2.517 84 S HA -0.035 4.439 4.470 0.007 0.000 0.228 84 S C 0.492 175.101 174.600 0.016 0.000 1.060 84 S CA 0.737 58.944 58.200 0.011 0.000 0.937 84 S CB 1.710 64.918 63.200 0.014 0.000 0.840 84 S HN -0.210 8.056 8.310 0.015 0.052 0.546 85 I N 3.055 123.641 120.570 0.026 0.000 3.266 85 I HA -0.325 3.873 4.170 0.047 0.000 0.204 85 I C -1.822 174.308 176.117 0.022 0.000 0.991 85 I CA 0.460 61.783 61.300 0.038 0.000 2.484 85 I CB -0.287 37.748 38.000 0.059 0.000 1.054 85 I HN -0.695 7.532 8.210 0.029 0.000 0.523 86 D N 5.428 125.840 120.400 0.020 0.000 2.690 86 D HA 0.091 4.732 4.640 0.002 0.000 0.236 86 D C 0.524 176.834 176.300 0.017 0.000 1.218 86 D CA -0.345 53.661 54.000 0.011 0.000 0.829 86 D CB -0.526 40.279 40.800 0.008 0.000 1.009 86 D HN 0.017 8.401 8.370 0.023 0.000 0.482 87 c N -0.244 118.374 118.600 0.030 0.000 0.188 87 c HA -0.341 4.277 4.570 0.080 0.000 0.018 87 c C 0.472 174.585 174.090 0.038 0.000 0.174 87 c CA 1.366 57.724 56.329 0.047 0.000 0.502 87 c CB -1.463 41.064 42.510 0.027 0.000 3.211 87 c HN 0.425 8.538 8.230 0.033 0.137 1.118 88 S N 0.651 116.371 115.700 0.032 0.000 3.364 88 S HA -0.398 4.086 4.470 0.024 0.000 0.361 88 S C -0.604 174.012 174.600 0.026 0.000 1.107 88 S CA 1.944 60.159 58.200 0.025 0.000 1.029 88 S CB -1.147 62.063 63.200 0.016 0.000 0.912 88 S HN 0.373 8.702 8.310 0.032 0.000 0.513 89 R N -1.992 118.530 120.500 0.036 0.000 2.539 89 R HA 0.162 4.517 4.340 0.024 0.000 0.342 89 R C -1.678 174.645 176.300 0.038 0.000 0.941 89 R CA -0.056 56.064 56.100 0.033 0.000 1.146 89 R CB 1.377 31.698 30.300 0.034 0.000 1.541 89 R HN -0.098 8.130 8.270 0.048 0.071 0.525 90 V N 1.081 121.026 119.914 0.052 0.000 2.376 90 V HA 0.182 4.325 4.120 0.038 0.000 0.287 90 V C -1.101 175.021 176.094 0.046 0.000 1.015 90 V CA -0.616 61.718 62.300 0.057 0.000 0.834 90 V CB 1.066 32.957 31.823 0.113 0.000 1.001 90 V HN -0.362 7.860 8.190 0.054 0.000 0.428 91 S N 0.000 115.718 115.700 0.030 0.000 2.498 91 S HA 0.000 4.486 4.470 0.027 0.000 0.327 91 S CA 0.000 58.215 58.200 0.025 0.000 1.107 91 S CB 0.000 63.210 63.200 0.016 0.000 0.593 91 S HN 0.000 8.324 8.310 0.023 0.000 0.517