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 2ker_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATGSPVAEcV EYFQSWRYTD VHNGcADAVS VTVEYTHGQW APcRVIEPGG DATA SEQUENCE WATFAGYGTD GNYVTGLHTc DPATPSGV 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 4.307 4.320 -0.022 0.000 0.000 1 A C 0.000 177.571 177.584 -0.022 0.000 0.000 1 A CA 0.000 52.026 52.037 -0.019 0.000 0.000 1 A CB 0.000 18.993 19.000 -0.011 0.000 0.000 2 T N 1.867 116.411 114.554 -0.017 0.000 2.643 2 T HA -0.048 4.291 4.350 -0.018 0.000 0.256 2 T C 1.141 175.825 174.700 -0.027 0.000 1.061 2 T CA 1.050 63.140 62.100 -0.017 0.000 1.163 2 T CB -0.111 68.753 68.868 -0.007 0.000 0.865 2 T HN -0.105 8.128 8.240 -0.011 0.000 0.407 3 G N 1.788 110.572 108.800 -0.027 0.000 2.439 3 G HA2 0.078 4.012 3.960 -0.043 0.000 0.298 3 G HA3 0.078 4.018 3.960 -0.034 0.000 0.298 3 G C -1.243 173.613 174.900 -0.074 0.000 1.044 3 G CA -0.254 44.819 45.100 -0.043 0.000 1.168 3 G HN -0.174 8.106 8.290 -0.016 0.000 0.433 4 S N 3.607 119.255 115.700 -0.088 0.000 2.252 4 S HA 0.453 4.858 4.470 -0.109 0.000 0.187 4 S C -0.824 173.689 174.600 -0.144 0.000 1.587 4 S CA -1.961 56.175 58.200 -0.105 0.000 1.215 4 S CB 0.392 63.544 63.200 -0.081 0.000 1.085 4 S HN -0.118 8.144 8.310 -0.080 0.000 0.466 5 P HA 0.073 4.339 4.420 -0.256 0.000 0.226 5 P C -1.611 175.548 177.300 -0.236 0.000 1.160 5 P CA 0.502 63.459 63.100 -0.240 0.000 0.837 5 P CB 1.514 33.048 31.700 -0.277 0.000 0.860 6 V N -7.358 112.442 119.914 -0.190 0.000 5.071 6 V HA 0.395 4.434 4.120 -0.136 0.000 0.300 6 V C -1.072 174.960 176.094 -0.104 0.000 1.520 6 V CA -2.874 59.340 62.300 -0.142 0.000 0.822 6 V CB 1.691 33.432 31.823 -0.136 0.000 1.318 6 V HN -0.834 7.242 8.190 -0.190 0.000 0.446 7 A N -2.256 120.518 122.820 -0.077 0.000 2.292 7 A HA -0.136 4.156 4.320 -0.047 0.000 0.205 7 A C 0.941 178.493 177.584 -0.053 0.000 1.243 7 A CA 1.792 53.797 52.037 -0.052 0.000 0.783 7 A CB -0.744 18.237 19.000 -0.032 0.000 0.760 7 A HN 0.372 8.478 8.150 -0.073 0.000 0.498 8 E N -6.038 114.117 120.200 -0.076 0.000 4.724 8 E HA -0.436 3.861 4.350 -0.088 0.000 0.169 8 E C -0.721 175.845 176.600 -0.056 0.000 1.223 8 E CA 2.847 59.206 56.400 -0.069 0.000 2.386 8 E CB -2.034 27.637 29.700 -0.048 0.000 1.790 8 E HN 0.353 8.503 8.360 -0.099 0.151 0.449 9 c N -1.624 116.955 118.600 -0.034 0.000 2.491 9 c HA -0.060 4.509 4.570 -0.002 0.000 0.277 9 c C 0.109 174.195 174.090 -0.008 0.000 1.455 9 c CA 0.591 56.915 56.329 -0.008 0.000 1.758 9 c CB 0.301 42.816 42.510 0.008 0.000 1.745 9 c HN -0.144 7.958 8.230 -0.032 0.109 0.558 10 V N -1.634 118.251 119.914 -0.048 0.000 2.439 10 V HA 0.176 4.449 4.120 -0.017 -0.164 0.282 10 V C -1.284 174.708 176.094 -0.170 0.000 1.039 10 V CA -1.770 60.487 62.300 -0.072 0.000 0.913 10 V CB 1.312 33.095 31.823 -0.066 0.000 0.983 10 V HN -0.883 7.192 8.190 -0.067 0.074 0.460 11 E N 9.220 129.281 120.200 -0.233 0.000 2.255 11 E HA 0.344 4.521 4.350 -0.288 0.000 0.256 11 E C -1.745 174.513 176.600 -0.571 0.000 0.887 11 E CA -2.188 54.020 56.400 -0.320 0.000 0.782 11 E CB 3.115 32.737 29.700 -0.129 0.000 1.214 11 E HN 0.407 8.505 8.360 -0.213 0.135 0.417 12 Y N 2.343 122.435 120.300 -0.347 0.000 2.354 12 Y HA 1.090 5.616 4.550 -0.498 -0.275 0.322 12 Y C -1.350 174.501 175.900 -0.080 0.000 1.253 12 Y CA -4.971 52.949 58.100 -0.299 0.000 1.272 12 Y CB 1.072 39.446 38.460 -0.143 0.000 1.255 12 Y HN 0.338 8.378 8.280 -0.399 0.000 0.500 13 F N 1.024 120.980 119.950 0.010 0.000 2.599 13 F HA 0.268 4.798 4.527 0.004 0.000 0.311 13 F C -2.150 173.625 175.800 -0.041 0.000 1.076 13 F CA -2.123 55.885 58.000 0.013 0.000 0.937 13 F CB 4.171 43.240 39.000 0.115 0.000 1.282 13 F HN 0.062 8.406 8.300 0.140 0.040 0.460 14 Q N 3.810 123.213 119.800 -0.662 0.000 2.400 14 Q HA 0.316 4.758 4.340 -0.056 -0.135 0.255 14 Q C -0.922 174.922 176.000 -0.261 0.000 1.008 14 Q CA -1.552 54.093 55.803 -0.264 0.000 0.841 14 Q CB 0.279 28.992 28.738 -0.042 0.000 1.220 14 Q HN 0.165 7.553 8.270 -1.470 0.000 0.474 15 S N 5.732 121.415 115.700 -0.027 0.000 2.790 15 S HA 0.275 4.425 4.470 -0.534 0.000 0.202 15 S C -0.391 174.224 174.600 0.025 0.000 1.383 15 S CA -0.822 57.291 58.200 -0.145 0.000 1.026 15 S CB -0.351 62.923 63.200 0.123 0.000 1.253 15 S HN 0.557 8.931 8.310 0.107 0.000 0.489 16 W N 2.761 123.985 121.300 -0.127 0.000 1.772 16 W HA -0.494 3.598 4.660 -0.946 0.000 0.288 16 W C -1.065 175.080 176.519 -0.624 0.000 1.867 16 W CA 3.734 60.773 57.345 -0.510 0.000 2.186 16 W CB -2.012 27.347 29.460 -0.168 0.000 0.953 16 W HN -0.033 7.864 8.180 -0.472 0.000 0.446 17 R N -1.402 119.150 120.500 0.088 0.000 2.613 17 R HA 0.032 4.334 4.340 -0.064 0.000 0.361 17 R C -1.598 174.793 176.300 0.153 0.000 1.072 17 R CA -0.705 55.426 56.100 0.050 0.000 1.089 17 R CB 0.875 31.218 30.300 0.073 0.000 1.343 17 R HN -0.322 8.124 8.270 0.327 0.020 0.571 18 Y N 0.515 120.855 120.300 0.066 0.000 2.373 18 Y HA 0.225 4.831 4.550 0.093 0.000 0.327 18 Y C -2.053 173.880 175.900 0.055 0.000 1.036 18 Y CA -0.562 57.593 58.100 0.091 0.000 1.265 18 Y CB 2.442 40.990 38.460 0.146 0.000 1.108 18 Y HN -0.875 7.454 8.280 0.207 0.075 0.471 19 T N 9.991 124.622 114.554 0.128 0.000 2.875 19 T HA 0.450 5.088 4.350 0.069 -0.247 0.307 19 T C -0.676 174.062 174.700 0.063 0.000 1.013 19 T CA -0.104 62.059 62.100 0.104 0.000 0.970 19 T CB -0.460 68.481 68.868 0.122 0.000 0.986 19 T HN 0.677 8.953 8.240 0.061 0.000 0.536 20 D N 6.253 126.637 120.400 -0.027 0.000 2.352 20 D HA 0.063 4.465 4.640 -0.397 0.000 0.245 20 D C -0.888 175.131 176.300 -0.469 0.000 1.224 20 D CA -0.913 52.808 54.000 -0.464 0.000 0.879 20 D CB -0.191 39.898 40.800 -1.184 0.000 1.057 20 D HN 0.224 8.625 8.370 0.051 0.000 0.491 21 V N 1.308 121.016 119.914 -0.343 0.000 2.334 21 V HA 0.383 4.432 4.120 -0.422 -0.183 0.267 21 V C -1.957 173.991 176.094 -0.244 0.000 1.040 21 V CA -2.214 59.924 62.300 -0.270 0.000 0.866 21 V CB 0.825 32.655 31.823 0.010 0.000 1.019 21 V HN -0.439 7.599 8.190 -0.253 0.000 0.468 22 H N 7.216 126.221 119.070 -0.108 0.000 2.597 22 H HA 0.817 5.910 4.556 0.476 -0.251 0.303 22 H C -0.021 175.401 175.328 0.157 0.000 1.057 22 H CA -3.034 53.139 56.048 0.208 0.000 1.261 22 H CB -0.057 29.957 29.762 0.421 0.000 1.397 22 H HN 1.083 8.581 8.280 -1.128 0.105 0.461 23 N N 3.941 122.778 118.700 0.229 0.000 2.483 23 N HA -0.038 4.910 4.740 0.075 -0.163 0.269 23 N C -0.135 175.460 175.510 0.143 0.000 1.209 23 N CA -1.228 51.900 53.050 0.130 0.000 0.969 23 N CB 1.663 40.209 38.487 0.097 0.000 1.173 23 N HN 0.076 8.627 8.380 0.286 0.000 0.475 24 G N -1.783 107.072 108.800 0.092 0.000 4.956 24 G HA2 0.089 4.099 3.960 0.083 0.000 0.263 24 G HA3 0.089 4.100 3.960 0.085 0.000 0.263 24 G C -0.286 174.643 174.900 0.049 0.000 0.958 24 G CA 0.710 45.857 45.100 0.079 0.000 0.749 24 G HN -0.156 8.077 8.290 0.066 0.097 0.356 25 c N 0.629 119.252 118.600 0.039 0.000 2.481 25 c HA -0.048 4.534 4.570 0.020 0.000 0.275 25 c C 1.625 175.729 174.090 0.023 0.000 1.419 25 c CA 1.057 57.400 56.329 0.024 0.000 1.773 25 c CB -0.667 41.852 42.510 0.016 0.000 1.862 25 c HN -0.074 8.497 8.230 0.044 -0.314 0.530 26 A N -3.338 119.499 122.820 0.029 0.000 3.410 26 A HA -0.332 4.005 4.320 0.028 0.000 0.253 26 A C -1.718 175.879 177.584 0.022 0.000 1.178 26 A CA 1.547 53.598 52.037 0.024 0.000 1.334 26 A CB -1.960 17.051 19.000 0.018 0.000 1.097 26 A HN 0.062 8.183 8.150 0.037 0.051 0.921 27 D N -2.440 117.973 120.400 0.022 0.000 2.490 27 D HA 0.042 4.694 4.640 0.019 0.000 0.232 27 D C -1.559 174.755 176.300 0.024 0.000 1.053 27 D CA -2.014 51.998 54.000 0.020 0.000 0.914 27 D CB 2.469 43.278 40.800 0.014 0.000 1.431 27 D HN -0.564 7.716 8.370 0.023 0.103 0.483 28 A N -0.211 122.624 122.820 0.024 0.000 2.454 28 A HA 0.202 4.727 4.320 0.035 -0.184 0.260 28 A C -0.153 177.445 177.584 0.024 0.000 1.106 28 A CA 0.016 52.069 52.037 0.028 0.000 0.780 28 A CB 0.415 19.431 19.000 0.026 0.000 1.044 28 A HN 0.157 8.320 8.150 0.021 0.000 0.498 29 V N -0.818 119.112 119.914 0.028 0.000 2.789 29 V HA 0.423 4.553 4.120 0.016 0.000 0.311 29 V C -1.243 174.867 176.094 0.027 0.000 1.073 29 V CA -2.011 60.301 62.300 0.020 0.000 0.921 29 V CB 3.451 35.280 31.823 0.010 0.000 1.009 29 V HN -0.315 7.896 8.190 0.036 0.000 0.426 30 S N 5.442 121.155 115.700 0.022 0.000 2.465 30 S HA 0.238 4.870 4.470 0.044 -0.136 0.279 30 S C -0.292 174.320 174.600 0.020 0.000 1.201 30 S CA 0.402 58.619 58.200 0.029 0.000 1.053 30 S CB -0.055 63.159 63.200 0.023 0.000 0.953 30 S HN 0.623 8.942 8.310 0.015 0.000 0.488 31 V N 2.106 122.043 119.914 0.037 0.000 2.769 31 V HA 0.981 5.223 4.120 -0.017 -0.133 0.312 31 V C -1.722 174.356 176.094 -0.027 0.000 1.061 31 V CA -3.172 59.132 62.300 0.007 0.000 0.931 31 V CB 4.010 35.844 31.823 0.018 0.000 1.010 31 V HN 1.064 9.189 8.190 0.071 0.108 0.433 32 T N 2.678 117.169 114.554 -0.105 0.000 2.924 32 T HA 0.395 4.626 4.350 -0.287 -0.053 0.291 32 T C -1.763 172.718 174.700 -0.365 0.000 1.045 32 T CA -2.911 59.054 62.100 -0.226 0.000 1.015 32 T CB 2.590 71.375 68.868 -0.138 0.000 1.103 32 T HN 1.086 9.170 8.240 -0.071 0.113 0.496 33 V N -0.291 119.271 119.914 -0.586 0.000 2.709 33 V HA 0.703 4.724 4.120 -0.435 -0.163 0.308 33 V C -1.652 174.027 176.094 -0.691 0.000 1.062 33 V CA -2.773 59.117 62.300 -0.684 0.000 0.901 33 V CB 2.832 34.016 31.823 -1.064 0.000 1.003 33 V HN -0.014 7.831 8.190 -0.575 0.000 0.425 34 E N 4.888 124.763 120.200 -0.542 0.000 2.113 34 E HA 0.415 4.574 4.350 -0.318 0.000 0.273 34 E C -1.487 174.873 176.600 -0.400 0.000 0.924 34 E CA -2.333 53.828 56.400 -0.399 0.000 0.764 34 E CB 2.232 31.754 29.700 -0.296 0.000 1.104 34 E HN 0.694 8.702 8.360 -0.410 0.107 0.406 35 Y N 5.176 125.408 120.300 -0.113 0.000 2.374 35 Y HA 0.312 4.954 4.550 -0.128 -0.168 0.322 35 Y C 1.076 176.941 175.900 -0.059 0.000 1.275 35 Y CA -0.195 57.860 58.100 -0.076 0.000 1.307 35 Y CB 1.534 39.996 38.460 0.003 0.000 1.282 35 Y HN 0.407 8.745 8.280 0.098 0.000 0.509 36 T N 0.312 114.958 114.554 0.154 0.000 2.869 36 T HA -0.301 4.035 4.350 -0.023 0.000 0.270 36 T C -0.257 174.353 174.700 -0.151 0.000 1.082 36 T CA 2.903 65.026 62.100 0.038 0.000 1.123 36 T CB 0.325 69.287 68.868 0.158 0.000 0.856 36 T HN 0.580 8.816 8.240 0.201 0.125 0.499 37 H N -2.856 116.298 119.070 0.140 0.000 2.356 37 H HA 0.117 4.717 4.556 0.072 0.000 0.149 37 H C -0.074 175.312 175.328 0.098 0.000 1.057 37 H CA 0.552 56.653 56.048 0.088 0.000 1.093 37 H CB 3.663 33.458 29.762 0.055 0.000 0.960 37 H HN -0.740 7.771 8.280 0.297 -0.053 0.316 38 G N -0.693 108.239 108.800 0.219 0.000 2.496 38 G HA2 -0.091 4.032 3.960 0.271 0.000 0.220 38 G HA3 -0.091 3.970 3.960 0.168 0.000 0.220 38 G C -0.339 174.547 174.900 -0.023 0.000 3.253 38 G CA 0.216 45.400 45.100 0.140 0.000 0.843 38 G HN 0.161 8.989 8.290 0.201 -0.418 0.512 39 Q N 1.392 120.977 119.800 -0.359 0.000 2.452 39 Q HA -0.153 4.137 4.340 -0.084 0.000 0.214 39 Q C 0.095 176.091 176.000 -0.008 0.000 0.966 39 Q CA -0.798 54.857 55.803 -0.246 0.000 0.964 39 Q CB 0.102 28.592 28.738 -0.414 0.000 0.992 39 Q HN 0.119 7.945 8.270 -0.821 -0.049 0.517 40 W N -1.726 119.492 121.300 -0.137 0.000 3.508 40 W HA -0.442 4.232 4.660 0.023 0.000 0.442 40 W C -1.964 174.585 176.519 0.050 0.000 1.809 40 W CA 0.679 58.015 57.345 -0.015 0.000 0.547 40 W CB -1.261 28.190 29.460 -0.015 0.000 2.872 40 W HN -0.412 7.679 8.180 0.105 0.152 0.585 41 A N 3.454 126.253 122.820 -0.035 0.000 2.556 41 A HA 0.165 4.280 4.320 -0.342 0.000 0.208 41 A C -2.728 174.818 177.584 -0.062 0.000 1.156 41 A CA 0.027 52.023 52.037 -0.070 0.000 1.290 41 A CB 0.521 19.660 19.000 0.233 0.000 1.169 41 A HN 0.021 8.263 8.150 0.153 0.000 0.468 42 P HA 0.242 4.672 4.420 -0.285 -0.182 0.214 42 P C -2.125 175.110 177.300 -0.108 0.000 1.807 42 P CA -0.671 62.345 63.100 -0.140 0.000 0.921 42 P CB -2.335 29.320 31.700 -0.076 0.000 1.835 43 c N -1.644 116.903 118.600 -0.088 0.000 3.195 43 c HA -0.067 4.604 4.570 -0.029 -0.118 0.410 43 c C -2.271 171.842 174.090 0.040 0.000 1.006 43 c CA 0.055 56.370 56.329 -0.023 0.000 1.300 43 c CB 1.087 43.592 42.510 -0.008 0.000 1.682 43 c HN -0.008 8.070 8.230 -0.093 0.097 0.549 44 R N 3.201 123.762 120.500 0.102 0.000 2.535 44 R HA 0.408 4.794 4.340 0.076 0.000 0.274 44 R C -2.678 173.688 176.300 0.110 0.000 1.090 44 R CA -0.953 55.227 56.100 0.133 0.000 0.930 44 R CB 4.493 34.947 30.300 0.255 0.000 1.223 44 R HN 0.938 9.146 8.270 0.086 0.114 0.441 45 V N 5.292 125.247 119.914 0.069 0.000 2.649 45 V HA 0.118 4.411 4.120 0.057 -0.139 0.292 45 V C -1.358 174.774 176.094 0.064 0.000 1.055 45 V CA -0.617 61.718 62.300 0.057 0.000 1.023 45 V CB 1.160 33.007 31.823 0.039 0.000 0.992 45 V HN 0.378 8.600 8.190 0.054 0.000 0.480 46 I N 7.982 128.591 120.570 0.065 0.000 2.498 46 I HA 0.194 4.414 4.170 0.083 0.000 0.301 46 I C -1.328 174.827 176.117 0.063 0.000 0.984 46 I CA -2.173 59.172 61.300 0.076 0.000 1.204 46 I CB 3.708 41.759 38.000 0.085 0.000 1.362 46 I HN 0.879 8.990 8.210 0.057 0.134 0.471 47 E N 6.635 126.877 120.200 0.069 0.000 2.301 47 E HA 0.275 4.652 4.350 0.045 0.000 0.275 47 E C -2.028 174.611 176.600 0.065 0.000 1.030 47 E CA -3.153 53.281 56.400 0.056 0.000 0.852 47 E CB -0.109 29.620 29.700 0.048 0.000 1.060 47 E HN 0.257 8.666 8.360 0.083 0.000 0.401 48 P HA -0.445 4.006 4.420 0.052 0.000 0.242 48 P C -0.303 177.033 177.300 0.061 0.000 1.116 48 P CA 1.513 64.643 63.100 0.050 0.000 0.954 48 P CB -1.399 30.321 31.700 0.033 0.000 0.908 49 G N 2.418 111.273 108.800 0.091 0.000 2.159 49 G HA2 -0.285 4.025 3.960 0.139 0.000 0.227 49 G HA3 -0.285 3.720 3.960 0.075 0.000 0.227 49 G C -0.210 174.778 174.900 0.148 0.000 0.986 49 G CA -0.454 44.713 45.100 0.112 0.000 0.651 49 G HN -0.130 8.219 8.290 0.100 0.000 0.523 50 G N -1.179 107.719 108.800 0.163 0.000 2.532 50 G HA2 0.153 4.180 3.960 0.112 0.000 0.291 50 G HA3 0.153 4.200 3.960 0.146 0.000 0.291 50 G C -2.634 172.526 174.900 0.433 0.000 1.349 50 G CA -1.399 43.817 45.100 0.194 0.000 1.038 50 G HN 0.281 8.495 8.290 0.138 0.158 0.518 51 W N -3.058 118.284 121.300 0.070 0.000 2.850 51 W HA 0.993 5.985 4.660 0.122 -0.258 0.349 51 W C -0.644 175.874 176.519 -0.002 0.000 1.133 51 W CA -2.285 55.110 57.345 0.085 0.000 1.117 51 W CB 3.848 33.384 29.460 0.127 0.000 1.442 51 W HN 0.041 8.415 8.180 0.324 0.000 0.575 52 A N -0.563 122.307 122.820 0.084 0.000 2.476 52 A HA 0.380 4.565 4.320 -0.224 0.000 0.280 52 A C -1.767 175.418 177.584 -0.665 0.000 1.081 52 A CA -0.357 51.504 52.037 -0.294 0.000 0.753 52 A CB 2.094 20.941 19.000 -0.256 0.000 1.248 52 A HN -0.106 8.068 8.150 0.039 0.000 0.424 53 T N 6.132 120.322 114.554 -0.606 0.000 2.851 53 T HA 0.035 4.220 4.350 -0.475 -0.120 0.298 53 T C -1.037 173.161 174.700 -0.838 0.000 0.977 53 T CA 0.943 62.665 62.100 -0.631 0.000 1.126 53 T CB 0.059 68.580 68.868 -0.578 0.000 0.916 53 T HN -0.026 7.964 8.240 -0.415 0.000 0.529 54 F N 5.049 124.919 119.950 -0.133 0.000 2.561 54 F HA 0.090 4.632 4.527 0.024 0.000 0.313 54 F C -1.123 174.705 175.800 0.047 0.000 1.126 54 F CA -1.664 56.349 58.000 0.021 0.000 0.918 54 F CB 3.773 42.831 39.000 0.097 0.000 1.199 54 F HN -0.465 7.701 8.300 -0.224 0.000 0.444 55 A N 4.775 127.759 122.820 0.273 0.000 2.524 55 A HA -0.128 4.218 4.320 0.044 0.000 0.271 55 A C -0.050 177.685 177.584 0.253 0.000 1.097 55 A CA 0.467 52.584 52.037 0.134 0.000 0.791 55 A CB -0.923 18.068 19.000 -0.015 0.000 1.028 55 A HN 0.721 9.050 8.150 0.299 0.000 0.518 56 G N 1.922 110.820 108.800 0.164 0.000 2.447 56 G HA2 0.037 4.168 3.960 0.284 0.000 0.269 56 G HA3 0.037 4.156 3.960 0.078 -0.112 0.269 56 G C 0.580 175.626 174.900 0.243 0.000 1.455 56 G CA -0.549 44.669 45.100 0.196 0.000 1.061 56 G HN -0.574 7.651 8.290 0.091 0.120 0.545 57 Y N -1.747 118.712 120.300 0.265 0.000 2.871 57 Y HA 0.136 5.075 4.550 0.298 -0.210 0.378 57 Y C -0.347 175.625 175.900 0.121 0.000 1.069 57 Y CA -3.378 54.842 58.100 0.201 0.000 1.662 57 Y CB -2.453 35.963 38.460 -0.074 0.000 1.561 57 Y HN -0.413 7.913 8.280 0.076 0.000 0.483 58 G N -0.081 108.714 108.800 -0.009 0.000 2.606 58 G HA2 0.054 3.982 3.960 -0.054 0.000 0.252 58 G HA3 0.054 4.006 3.960 -0.013 0.000 0.252 58 G C 0.604 175.538 174.900 0.056 0.000 1.206 58 G CA -1.094 43.999 45.100 -0.011 0.000 0.861 58 G HN -0.555 7.639 8.290 0.030 0.114 0.561 59 T N -3.606 110.975 114.554 0.045 0.000 2.995 59 T HA -0.227 4.162 4.350 0.065 0.000 0.269 59 T C -0.111 174.606 174.700 0.029 0.000 1.091 59 T CA 1.860 63.988 62.100 0.046 0.000 1.128 59 T CB 0.202 69.091 68.868 0.035 0.000 0.891 59 T HN 0.138 8.396 8.240 0.030 0.000 0.492 60 D N -0.662 119.750 120.400 0.019 0.000 2.328 60 D HA 0.077 4.717 4.640 0.001 0.000 0.221 60 D C -0.907 175.396 176.300 0.005 0.000 1.072 60 D CA -0.293 53.711 54.000 0.007 0.000 0.850 60 D CB -0.285 40.517 40.800 0.004 0.000 0.922 60 D HN 0.098 8.437 8.370 0.019 0.043 0.516 61 G N -0.315 108.500 108.800 0.025 0.000 3.291 61 G HA2 0.329 4.280 3.960 -0.015 0.000 0.173 61 G HA3 0.329 4.309 3.960 0.033 0.000 0.173 61 G C -1.723 173.226 174.900 0.081 0.000 1.099 61 G CA -0.312 44.803 45.100 0.025 0.000 0.794 61 G HN -0.534 7.557 8.290 0.041 0.223 0.651 62 N N -0.043 118.748 118.700 0.153 0.000 2.961 62 N HA 0.113 5.023 4.740 0.283 0.000 0.155 62 N C -1.815 173.940 175.510 0.408 0.000 1.557 62 N CA 0.007 53.224 53.050 0.277 0.000 1.162 62 N CB 3.148 41.812 38.487 0.295 0.000 1.038 62 N HN -0.450 8.018 8.380 0.146 0.000 0.489 63 Y N -1.722 118.748 120.300 0.283 0.000 2.089 63 Y HA 0.032 4.734 4.550 0.290 0.022 0.312 63 Y C -2.574 173.447 175.900 0.202 0.000 1.297 63 Y CA -0.794 57.457 58.100 0.252 0.000 1.549 63 Y CB 0.992 39.553 38.460 0.169 0.000 1.291 63 Y HN -0.302 8.268 8.280 0.482 0.000 0.381 64 V N 7.653 127.484 119.914 -0.137 0.000 2.585 64 V HA -0.015 3.884 4.120 -0.591 -0.133 0.296 64 V C -1.109 174.442 176.094 -0.906 0.000 1.035 64 V CA 0.258 62.234 62.300 -0.541 0.000 1.084 64 V CB 0.671 32.202 31.823 -0.487 0.000 0.953 64 V HN 0.438 8.711 8.190 0.138 0.000 0.483 65 T N 4.465 118.647 114.554 -0.620 0.000 3.026 65 T HA 0.196 4.057 4.350 -0.816 0.000 0.245 65 T C -0.022 174.558 174.700 -0.200 0.000 1.004 65 T CA 0.106 61.893 62.100 -0.522 0.000 1.069 65 T CB 1.623 70.303 68.868 -0.314 0.000 1.005 65 T HN 0.869 8.717 8.240 -0.473 0.109 0.472 66 G N 0.990 109.721 108.800 -0.116 0.000 2.701 66 G HA2 0.418 4.426 3.960 0.080 0.000 0.300 66 G HA3 0.418 4.401 3.960 0.039 0.000 0.300 66 G C -3.158 171.763 174.900 0.035 0.000 1.410 66 G CA -0.534 44.580 45.100 0.023 0.000 1.014 66 G HN -0.695 7.469 8.290 -0.209 0.000 0.509 67 L N 3.214 124.413 121.223 -0.040 0.000 2.399 67 L HA 0.569 4.989 4.340 -0.133 -0.160 0.266 67 L C -0.906 175.936 176.870 -0.047 0.000 1.114 67 L CA -0.747 54.011 54.840 -0.137 0.000 0.804 67 L CB 2.219 44.042 42.059 -0.393 0.000 1.146 67 L HN 0.379 8.552 8.230 -0.096 0.000 0.451 68 H N -1.393 117.557 119.070 -0.199 0.000 2.851 68 H HA 0.551 5.200 4.556 -0.130 -0.171 0.372 68 H C -0.189 175.065 175.328 -0.123 0.000 1.158 68 H CA -1.743 54.218 56.048 -0.145 0.000 1.159 68 H CB 4.712 34.396 29.762 -0.130 0.000 1.757 68 H HN 1.020 9.183 8.280 -0.028 0.100 0.546 69 T N 3.442 117.984 114.554 -0.020 0.000 2.761 69 T HA 0.168 4.605 4.350 -0.029 -0.104 0.296 69 T C -0.872 173.832 174.700 0.007 0.000 0.934 69 T CA 0.913 63.000 62.100 -0.022 0.000 1.091 69 T CB -0.349 68.495 68.868 -0.041 0.000 0.896 69 T HN 0.207 8.405 8.240 -0.069 0.000 0.515 70 c N 8.629 127.232 118.600 0.004 0.000 2.382 70 c HA 0.000 4.578 4.570 0.012 0.000 0.363 70 c C -1.310 172.786 174.090 0.010 0.000 1.213 70 c CA -1.171 55.163 56.329 0.008 0.000 2.363 70 c CB 1.961 44.474 42.510 0.005 0.000 2.397 70 c HN 0.759 8.859 8.230 -0.002 0.129 0.573 71 D N 3.106 123.514 120.400 0.012 0.000 2.163 71 D HA 0.277 4.924 4.640 0.010 0.000 0.248 71 D C -1.404 174.906 176.300 0.016 0.000 1.035 71 D CA -2.632 51.375 54.000 0.013 0.000 0.872 71 D CB -0.206 40.602 40.800 0.012 0.000 1.183 71 D HN 0.147 8.525 8.370 0.013 0.000 0.445 72 P HA -0.305 4.126 4.420 0.019 0.000 0.090 72 P C -1.492 175.820 177.300 0.021 0.000 0.629 72 P CA 1.104 64.214 63.100 0.018 0.000 1.141 72 P CB -1.320 30.389 31.700 0.015 0.000 1.625 73 A N 2.334 125.168 122.820 0.023 0.000 2.664 73 A HA 0.118 4.454 4.320 0.028 0.000 0.300 73 A C -1.521 176.080 177.584 0.028 0.000 1.210 73 A CA 0.212 52.265 52.037 0.027 0.000 0.863 73 A CB 1.478 20.495 19.000 0.029 0.000 1.464 73 A HN -0.191 7.973 8.150 0.023 0.000 0.438 74 T N 2.352 116.922 114.554 0.027 0.000 2.845 74 T HA 0.252 4.614 4.350 0.020 0.000 0.288 74 T C -1.113 173.602 174.700 0.024 0.000 0.980 74 T CA -3.475 58.639 62.100 0.023 0.000 1.071 74 T CB 1.198 70.079 68.868 0.021 0.000 0.941 74 T HN -0.421 7.835 8.240 0.027 0.000 0.487 75 P HA -0.024 4.437 4.420 0.069 0.000 0.268 75 P C -1.002 176.317 177.300 0.031 0.000 1.282 75 P CA 0.145 63.260 63.100 0.025 0.000 0.880 75 P CB -0.304 31.361 31.700 -0.058 0.000 0.971 76 S N 1.873 117.606 115.700 0.054 0.000 3.667 76 S HA -0.218 4.283 4.470 0.052 0.000 0.640 76 S C 0.047 174.666 174.600 0.032 0.000 0.574 76 S CA 0.905 59.134 58.200 0.048 0.000 1.432 76 S CB -0.419 62.814 63.200 0.056 0.000 0.904 76 S HN 0.140 8.489 8.310 0.064 0.000 0.972 77 G N 2.717 111.536 108.800 0.031 0.000 4.232 77 G HA2 0.253 4.226 3.960 0.021 0.000 0.304 77 G HA3 0.253 4.227 3.960 0.024 0.000 0.304 77 G C -0.916 173.997 174.900 0.023 0.000 1.295 77 G CA -0.340 44.774 45.100 0.024 0.000 1.398 77 G HN 0.282 8.592 8.290 0.034 0.000 0.571 78 V N 0.000 119.927 119.914 0.022 0.000 2.409 78 V HA 0.000 4.132 4.120 0.020 0.000 0.244 78 V CA 0.000 62.312 62.300 0.020 0.000 1.235 78 V CB 0.000 31.836 31.823 0.022 0.000 1.184 78 V HN 0.000 8.159 8.190 0.023 0.045 0.556