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 1x6h_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRTH TGEKPYACSH CDKTFRQKQL LDMHFKRYHD PNFVPAAFVC DATA SEQUENCE SKCGKTFTRR NTMARHADNC AGPDGVEGEN SGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.940 3.960 -0.033 0.000 0.244 1 G C 0.000 174.874 174.900 -0.043 0.000 0.946 1 G CA 0.000 45.080 45.100 -0.033 0.000 0.502 2 S N 1.351 117.027 115.700 -0.039 0.000 2.632 2 S HA 0.325 4.763 4.470 -0.053 0.000 0.271 2 S C 0.978 175.564 174.600 -0.025 0.000 1.260 2 S CA 0.077 58.253 58.200 -0.040 0.000 1.010 2 S CB 1.648 64.826 63.200 -0.037 0.000 0.965 2 S HN -0.359 7.931 8.310 -0.033 0.000 0.534 3 S N -0.842 114.846 115.700 -0.021 0.000 3.425 3 S HA -0.282 4.184 4.470 -0.008 0.000 0.377 3 S C -0.145 174.450 174.600 -0.009 0.000 0.989 3 S CA 0.277 58.471 58.200 -0.011 0.000 1.183 3 S CB -1.368 61.827 63.200 -0.009 0.000 0.908 3 S HN 0.608 8.903 8.310 -0.025 0.000 0.472 4 G N -0.027 108.767 108.800 -0.010 0.000 2.792 4 G HA2 0.064 4.021 3.960 -0.004 0.000 0.201 4 G HA3 0.064 4.019 3.960 -0.009 0.000 0.201 4 G C -1.686 173.211 174.900 -0.005 0.000 1.570 4 G CA 0.264 45.360 45.100 -0.007 0.000 0.671 4 G HN 0.357 8.625 8.290 -0.015 0.013 1.060 5 S N 1.822 117.517 115.700 -0.009 0.000 2.736 5 S HA 0.262 4.734 4.470 0.002 0.000 0.285 5 S C -1.245 173.352 174.600 -0.005 0.000 1.163 5 S CA -0.450 57.748 58.200 -0.004 0.000 1.025 5 S CB 1.734 64.931 63.200 -0.004 0.000 1.030 5 S HN -0.616 7.684 8.310 -0.017 0.000 0.486 6 S N 5.017 120.725 115.700 0.013 0.000 2.547 6 S HA 0.224 4.709 4.470 0.025 0.000 0.281 6 S C 0.712 175.348 174.600 0.059 0.000 1.118 6 S CA -0.254 57.966 58.200 0.034 0.000 0.947 6 S CB 1.628 64.849 63.200 0.035 0.000 1.053 6 S HN -0.100 8.219 8.310 0.015 0.000 0.482 7 G N 5.578 114.438 108.800 0.101 0.000 2.527 7 G HA2 -0.370 3.649 3.960 0.098 0.000 0.218 7 G HA3 -0.370 3.626 3.960 0.059 0.000 0.218 7 G C 0.630 175.568 174.900 0.065 0.000 1.177 7 G CA 0.204 45.354 45.100 0.083 0.000 0.695 7 G HN 0.772 9.150 8.290 0.147 0.000 0.517 8 R N 1.580 122.108 120.500 0.048 0.000 2.122 8 R HA -0.191 4.165 4.340 0.026 0.000 0.236 8 R C -0.317 176.009 176.300 0.043 0.000 1.129 8 R CA 2.074 58.195 56.100 0.035 0.000 0.925 8 R CB 0.113 30.427 30.300 0.024 0.000 0.850 8 R HN 0.089 8.299 8.270 0.043 0.086 0.431 9 T N -4.120 110.470 114.554 0.060 0.000 3.141 9 T HA 0.118 4.503 4.350 0.058 0.000 0.377 9 T C -1.140 173.644 174.700 0.140 0.000 1.258 9 T CA -0.008 62.133 62.100 0.069 0.000 1.263 9 T CB 0.233 69.126 68.868 0.042 0.000 1.066 9 T HN -0.460 7.815 8.240 0.059 0.000 0.546 10 H N 6.400 125.471 119.070 0.003 0.000 3.278 10 H HA 0.095 4.653 4.556 0.003 0.000 0.326 10 H C -1.117 174.214 175.328 0.005 0.000 1.113 10 H CA 0.197 56.248 56.048 0.004 0.000 1.553 10 H CB 2.351 32.117 29.762 0.007 0.000 1.997 10 H HN 0.286 8.638 8.280 0.120 0.000 0.456 11 T N 4.866 119.373 114.554 -0.079 0.000 2.723 11 T HA 0.224 4.489 4.350 -0.143 0.000 0.297 11 T C -0.375 174.155 174.700 -0.284 0.000 0.925 11 T CA -0.516 61.492 62.100 -0.153 0.000 1.030 11 T CB -0.256 68.579 68.868 -0.055 0.000 0.905 11 T HN -0.013 8.269 8.240 0.070 0.000 0.502 12 G N 3.135 111.742 108.800 -0.322 0.000 2.533 12 G HA2 0.213 4.031 3.960 -0.236 0.000 0.310 12 G HA3 0.213 3.978 3.960 -0.326 0.000 0.310 12 G C -1.455 173.372 174.900 -0.121 0.000 1.266 12 G CA -0.453 44.487 45.100 -0.266 0.000 0.967 12 G HN 0.050 8.181 8.290 -0.265 0.000 0.493 13 E N 4.225 124.375 120.200 -0.083 0.000 2.924 13 E HA -0.306 4.008 4.350 -0.060 0.000 0.236 13 E C -0.286 176.292 176.600 -0.037 0.000 1.028 13 E CA 0.579 56.946 56.400 -0.056 0.000 0.952 13 E CB -0.009 29.665 29.700 -0.044 0.000 0.918 13 E HN 0.283 8.594 8.360 -0.080 0.000 0.536 14 K N 6.812 127.196 120.400 -0.027 0.000 2.365 14 K HA -0.187 4.179 4.320 0.078 0.000 0.268 14 K C -0.717 175.905 176.600 0.037 0.000 1.173 14 K CA -0.249 56.057 56.287 0.031 0.000 1.204 14 K CB -0.521 31.978 32.500 -0.003 0.000 0.832 14 K HN 0.243 8.464 8.250 -0.048 0.000 0.481 15 P HA -0.084 4.280 4.420 -0.094 0.000 0.219 15 P C -0.404 176.805 177.300 -0.151 0.000 1.150 15 P CA 0.967 63.998 63.100 -0.114 0.000 0.814 15 P CB 0.657 32.207 31.700 -0.250 0.000 0.787 16 Y N 0.031 120.366 120.300 0.059 0.000 2.585 16 Y HA -0.116 4.477 4.550 0.073 0.000 0.354 16 Y C -1.870 174.121 175.900 0.151 0.000 1.024 16 Y CA -0.822 57.339 58.100 0.102 0.000 1.321 16 Y CB -1.489 37.045 38.460 0.124 0.000 1.151 16 Y HN -0.669 7.821 8.280 0.388 0.023 0.525 17 A N 5.169 128.107 122.820 0.197 0.000 2.267 17 A HA 0.506 5.067 4.320 0.154 -0.148 0.315 17 A C -1.235 176.467 177.584 0.196 0.000 1.297 17 A CA -1.983 50.147 52.037 0.155 0.000 0.865 17 A CB 1.051 20.087 19.000 0.060 0.000 1.165 17 A HN 0.270 8.494 8.150 0.124 0.000 0.513 18 C N 4.610 124.075 119.300 0.275 0.000 2.641 18 C HA -0.185 4.460 4.460 0.310 0.000 0.412 18 C C 1.003 176.145 174.990 0.252 0.000 1.312 18 C CA 0.605 59.812 59.018 0.314 0.000 1.838 18 C CB 0.250 28.245 27.740 0.425 0.000 2.682 18 C HN 0.190 8.611 8.230 0.318 0.000 0.627 19 S N 5.189 121.059 115.700 0.283 0.000 2.441 19 S HA 0.016 4.582 4.470 0.159 0.000 0.224 19 S C 0.336 175.087 174.600 0.253 0.000 1.043 19 S CA 2.032 60.370 58.200 0.231 0.000 0.948 19 S CB 0.147 63.475 63.200 0.213 0.000 0.810 19 S HN 0.534 9.039 8.310 0.325 0.000 0.504 20 H N -0.087 119.073 119.070 0.149 0.000 2.353 20 H HA -0.106 4.454 4.556 0.007 0.000 0.300 20 H C -0.053 175.350 175.328 0.125 0.000 1.090 20 H CA 1.353 57.423 56.048 0.038 0.000 1.327 20 H CB 0.261 29.808 29.762 -0.359 0.000 1.383 20 H HN 0.437 9.068 8.280 0.584 0.000 0.508 21 C N -3.947 115.574 119.300 0.368 0.000 2.871 21 C HA 0.324 4.895 4.460 0.185 0.000 0.351 21 C C 0.016 175.096 174.990 0.151 0.000 1.338 21 C CA -3.024 56.145 59.018 0.252 0.000 1.686 21 C CB 2.815 30.731 27.740 0.293 0.000 2.135 21 C HN -0.267 8.240 8.230 0.462 0.000 0.476 22 D N 1.270 121.712 120.400 0.071 0.000 3.072 22 D HA -0.010 4.647 4.640 0.028 0.000 0.250 22 D C -1.171 175.093 176.300 -0.060 0.000 1.304 22 D CA -0.326 53.682 54.000 0.012 0.000 0.861 22 D CB -1.352 39.446 40.800 -0.003 0.000 1.062 22 D HN 0.132 8.541 8.370 0.065 0.000 0.481 23 K N -0.892 119.458 120.400 -0.083 0.000 2.208 23 K HA 0.331 4.447 4.320 -0.339 0.000 0.247 23 K C -1.182 175.194 176.600 -0.373 0.000 0.953 23 K CA -1.864 54.232 56.287 -0.318 0.000 0.837 23 K CB 3.077 35.289 32.500 -0.480 0.000 1.131 23 K HN -0.485 7.692 8.250 0.020 0.085 0.431 24 T N -3.331 110.793 114.554 -0.717 0.000 2.906 24 T HA 0.882 5.316 4.350 -0.147 -0.172 0.295 24 T C -1.433 172.676 174.700 -0.986 0.000 1.075 24 T CA -2.563 59.229 62.100 -0.514 0.000 1.005 24 T CB 2.841 71.573 68.868 -0.227 0.000 1.136 24 T HN -0.029 7.715 8.240 -0.827 0.000 0.498 25 F N -0.803 119.137 119.950 -0.016 0.000 2.645 25 F HA 0.428 4.921 4.527 -0.057 0.000 0.310 25 F C -0.702 175.136 175.800 0.063 0.000 1.102 25 F CA -1.640 56.343 58.000 -0.028 0.000 0.952 25 F CB 3.467 42.411 39.000 -0.094 0.000 1.326 25 F HN 0.624 8.973 8.300 0.255 0.103 0.456 26 R N -1.368 119.245 120.500 0.187 0.000 2.055 26 R HA -0.229 4.231 4.340 0.199 0.000 0.228 26 R C -0.010 176.361 176.300 0.119 0.000 1.143 26 R CA 2.085 58.279 56.100 0.158 0.000 0.945 26 R CB 0.383 30.721 30.300 0.064 0.000 0.841 26 R HN 0.130 8.493 8.270 0.154 0.000 0.429 27 Q N -1.827 117.906 119.800 -0.113 0.000 2.245 27 Q HA 0.119 4.210 4.340 -0.415 0.000 0.256 27 Q C 0.609 176.121 176.000 -0.814 0.000 0.942 27 Q CA -1.364 54.198 55.803 -0.401 0.000 0.896 27 Q CB 1.268 29.895 28.738 -0.184 0.000 1.272 27 Q HN -0.292 7.954 8.270 -0.041 0.000 0.442 28 K N 5.613 125.191 120.400 -1.371 0.000 2.059 28 K HA -0.528 3.085 4.320 -1.178 0.000 0.212 28 K C 1.477 177.792 176.600 -0.475 0.000 1.050 28 K CA 4.638 60.331 56.287 -0.992 0.000 0.927 28 K CB -0.221 31.995 32.500 -0.473 0.000 0.714 28 K HN 0.616 8.042 8.250 -1.374 0.000 0.447 29 Q N -1.547 118.054 119.800 -0.331 0.000 2.142 29 Q HA -0.325 3.907 4.340 -0.179 0.000 0.213 29 Q C 2.274 178.110 176.000 -0.273 0.000 1.004 29 Q CA 3.102 58.772 55.803 -0.221 0.000 0.883 29 Q CB -0.568 28.087 28.738 -0.138 0.000 0.939 29 Q HN 0.081 8.158 8.270 -0.321 0.000 0.413 30 L N -2.264 118.776 121.223 -0.305 0.000 1.994 30 L HA -0.253 3.942 4.340 -0.242 0.000 0.208 30 L C 2.553 178.931 176.870 -0.820 0.000 1.071 30 L CA 3.063 57.689 54.840 -0.356 0.000 0.745 30 L CB -1.426 40.568 42.059 -0.108 0.000 0.892 30 L HN -0.272 7.686 8.230 -0.289 0.099 0.431 31 L N -2.390 118.229 121.223 -1.006 0.000 2.362 31 L HA -0.194 2.817 4.340 -2.217 0.000 0.219 31 L C 1.696 178.299 176.870 -0.445 0.000 1.134 31 L CA 2.305 56.463 54.840 -1.135 0.000 0.807 31 L CB -0.649 41.124 42.059 -0.477 0.000 0.927 31 L HN -0.575 7.180 8.230 -0.680 0.067 0.447 32 D N 0.387 120.578 120.400 -0.349 0.000 2.162 32 D HA -0.110 4.436 4.640 -0.156 0.000 0.205 32 D C 1.814 177.981 176.300 -0.222 0.000 0.964 32 D CA 3.160 57.034 54.000 -0.210 0.000 0.847 32 D CB 0.700 41.397 40.800 -0.173 0.000 0.988 32 D HN 0.266 8.213 8.370 -0.400 0.184 0.480 33 M N -2.738 116.654 119.600 -0.346 0.000 2.388 33 M HA -0.056 3.986 4.480 -0.730 0.000 0.265 33 M C 1.655 177.661 176.300 -0.490 0.000 1.088 33 M CA 2.077 57.001 55.300 -0.627 0.000 1.134 33 M CB -0.445 31.708 32.600 -0.744 0.000 1.384 33 M HN -0.051 8.030 8.290 -0.348 0.000 0.447 34 H N 1.536 120.369 119.070 -0.394 0.000 2.353 34 H HA -0.329 4.179 4.556 -0.079 0.000 0.300 34 H C 1.349 176.639 175.328 -0.064 0.000 1.090 34 H CA 4.433 60.349 56.048 -0.221 0.000 1.327 34 H CB 0.241 29.761 29.762 -0.404 0.000 1.383 34 H HN -0.050 8.017 8.280 -0.311 0.027 0.508 35 F N 0.626 120.410 119.950 -0.276 0.000 2.060 35 F HA -0.217 4.203 4.527 -0.178 0.000 0.295 35 F C 1.074 176.808 175.800 -0.111 0.000 1.120 35 F CA 2.765 60.684 58.000 -0.135 0.000 1.205 35 F CB 0.303 39.305 39.000 0.003 0.000 0.986 35 F HN -0.739 7.623 8.300 0.103 0.000 0.470 36 K N -3.413 117.150 120.400 0.272 0.000 2.519 36 K HA -0.317 4.211 4.320 0.347 0.000 0.196 36 K C 2.128 178.799 176.600 0.118 0.000 1.041 36 K CA 1.739 58.158 56.287 0.219 0.000 0.954 36 K CB -0.684 31.924 32.500 0.179 0.000 0.774 36 K HN -0.679 7.677 8.250 0.177 0.000 0.480 37 R N -0.584 119.889 120.500 -0.045 0.000 2.056 37 R HA -0.014 4.624 4.340 0.121 -0.226 0.215 37 R C 2.146 178.382 176.300 -0.107 0.000 1.205 37 R CA 2.784 58.870 56.100 -0.023 0.000 1.020 37 R CB 0.533 30.790 30.300 -0.071 0.000 0.911 37 R HN -0.629 7.363 8.270 -0.119 0.207 0.451 38 Y N -1.498 118.572 120.300 -0.383 0.000 2.134 38 Y HA -0.316 4.076 4.550 -0.263 0.000 0.283 38 Y C 2.340 177.995 175.900 -0.408 0.000 1.108 38 Y CA 3.328 61.166 58.100 -0.437 0.000 1.096 38 Y CB -0.030 38.014 38.460 -0.694 0.000 1.005 38 Y HN 0.174 8.312 8.280 -0.054 0.109 0.487 39 H N -4.246 114.640 119.070 -0.307 0.000 2.541 39 H HA -0.165 4.219 4.556 -0.287 0.000 0.289 39 H C -0.610 174.584 175.328 -0.222 0.000 1.054 39 H CA 2.079 57.859 56.048 -0.446 0.000 1.250 39 H CB -0.171 28.816 29.762 -1.292 0.000 1.369 39 H HN -0.281 7.492 8.280 -0.845 0.000 0.578 40 D N -3.152 117.232 120.400 -0.026 0.000 2.736 40 D HA 0.353 5.023 4.640 0.050 0.000 0.243 40 D C -2.265 174.056 176.300 0.034 0.000 1.304 40 D CA -2.003 52.029 54.000 0.053 0.000 0.934 40 D CB 2.756 43.646 40.800 0.149 0.000 1.382 40 D HN -0.757 7.390 8.370 -0.079 0.175 0.571 41 P HA 0.011 4.413 4.420 -0.031 0.000 0.239 41 P C -0.843 176.477 177.300 0.034 0.000 1.184 41 P CA 0.766 63.866 63.100 0.000 0.000 0.760 41 P CB 0.453 32.146 31.700 -0.011 0.000 0.884 42 N N -1.280 117.462 118.700 0.069 0.000 2.051 42 N HA -0.226 4.538 4.740 0.040 0.000 0.192 42 N C 0.073 175.639 175.510 0.094 0.000 1.049 42 N CA 1.829 54.923 53.050 0.073 0.000 0.845 42 N CB -0.097 38.445 38.487 0.091 0.000 1.031 42 N HN -0.201 8.118 8.380 0.079 0.108 0.425 43 F N 2.184 122.138 119.950 0.006 0.000 2.541 43 F HA -0.112 4.421 4.527 0.011 0.000 0.378 43 F C -0.977 174.815 175.800 -0.013 0.000 1.068 43 F CA 1.144 59.147 58.000 0.006 0.000 1.199 43 F CB 0.683 39.695 39.000 0.020 0.000 1.091 43 F HN -0.478 7.993 8.300 0.285 0.000 0.555 44 V N 9.462 129.384 119.914 0.013 0.000 2.525 44 V HA 0.261 4.492 4.120 0.185 0.000 0.299 44 V C -2.297 173.824 176.094 0.044 0.000 1.034 44 V CA -3.998 58.351 62.300 0.081 0.000 0.863 44 V CB 3.596 35.413 31.823 -0.009 0.000 0.999 44 V HN -0.106 7.844 8.190 -0.399 0.000 0.423 45 P HA 0.112 4.678 4.420 0.244 0.000 0.271 45 P C -1.202 176.145 177.300 0.080 0.000 1.220 45 P CA -0.433 62.781 63.100 0.191 0.000 0.768 45 P CB 0.644 32.465 31.700 0.202 0.000 0.848 46 A N 4.562 127.448 122.820 0.110 0.000 2.395 46 A HA 0.107 4.495 4.320 0.114 0.000 0.286 46 A C -1.349 176.312 177.584 0.128 0.000 1.193 46 A CA -0.292 51.852 52.037 0.178 0.000 0.852 46 A CB 0.453 19.654 19.000 0.334 0.000 1.118 46 A HN 0.337 8.560 8.150 0.121 0.000 0.524 47 A N 5.801 128.523 122.820 -0.163 0.000 2.328 47 A HA 0.301 4.641 4.320 0.034 0.000 0.318 47 A C -1.737 175.593 177.584 -0.424 0.000 1.347 47 A CA -0.639 51.303 52.037 -0.158 0.000 0.842 47 A CB 0.983 19.900 19.000 -0.138 0.000 1.148 47 A HN 0.322 8.251 8.150 -0.368 0.000 0.499 48 F N 4.694 124.704 119.950 0.100 0.000 2.553 48 F HA 0.219 4.795 4.527 0.081 0.000 0.335 48 F C -1.647 174.265 175.800 0.188 0.000 1.148 48 F CA -0.913 57.156 58.000 0.115 0.000 0.963 48 F CB 2.820 41.880 39.000 0.100 0.000 1.217 48 F HN 0.352 8.853 8.300 0.335 0.000 0.441 49 V N 3.486 123.556 119.914 0.260 0.000 2.439 49 V HA 0.286 4.766 4.120 0.312 -0.173 0.282 49 V C 0.556 176.807 176.094 0.262 0.000 1.039 49 V CA -0.817 61.633 62.300 0.249 0.000 0.913 49 V CB 1.232 33.134 31.823 0.132 0.000 0.983 49 V HN -0.081 8.208 8.190 0.165 0.000 0.460 50 C N 7.738 127.242 119.300 0.340 0.000 2.865 50 C HA -0.112 4.474 4.460 0.209 0.000 0.365 50 C C 1.364 176.454 174.990 0.167 0.000 1.330 50 C CA 0.905 60.087 59.018 0.273 0.000 2.106 50 C CB 0.288 28.276 27.740 0.412 0.000 2.590 50 C HN 0.293 8.680 8.230 0.439 0.107 0.754 51 S N 0.580 116.351 115.700 0.119 0.000 2.628 51 S HA 0.036 4.554 4.470 0.080 0.000 0.246 51 S C 0.258 174.895 174.600 0.062 0.000 1.062 51 S CA 1.877 60.124 58.200 0.078 0.000 1.028 51 S CB 0.636 63.867 63.200 0.053 0.000 0.985 51 S HN 0.435 8.813 8.310 0.113 0.000 0.551 52 K N 0.603 121.042 120.400 0.064 0.000 2.098 52 K HA -0.079 4.257 4.320 0.028 0.000 0.203 52 K C 0.414 177.053 176.600 0.066 0.000 1.051 52 K CA 2.603 58.916 56.287 0.043 0.000 0.957 52 K CB 0.550 33.053 32.500 0.004 0.000 0.738 52 K HN -0.064 8.234 8.250 0.079 0.000 0.447 53 C N -6.307 113.062 119.300 0.114 0.000 2.426 53 C HA 0.174 4.730 4.460 0.082 -0.047 0.436 53 C C -0.318 174.738 174.990 0.109 0.000 1.380 53 C CA -1.446 57.641 59.018 0.115 0.000 2.446 53 C CB 2.132 29.966 27.740 0.157 0.000 2.794 53 C HN -0.603 7.719 8.230 0.153 0.000 0.559 54 G N 1.223 110.110 108.800 0.145 0.000 2.189 54 G HA2 -0.261 3.917 3.960 0.125 0.000 0.113 54 G HA3 -0.261 3.750 3.960 0.084 0.000 0.113 54 G C -0.528 174.439 174.900 0.111 0.000 1.038 54 G CA -0.343 44.828 45.100 0.118 0.000 0.704 54 G HN 0.133 8.543 8.290 0.201 0.000 0.490 55 K N -0.422 120.076 120.400 0.163 0.000 2.155 55 K HA 0.225 4.532 4.320 -0.022 0.000 0.237 55 K C -0.757 175.851 176.600 0.013 0.000 1.040 55 K CA -0.795 55.514 56.287 0.036 0.000 0.912 55 K CB 1.287 33.760 32.500 -0.045 0.000 1.137 55 K HN -0.381 8.025 8.250 0.261 0.000 0.498 56 T N -3.091 111.310 114.554 -0.254 0.000 2.855 56 T HA 0.210 4.591 4.350 0.052 0.000 0.281 56 T C -0.918 173.477 174.700 -0.510 0.000 1.007 56 T CA -1.006 60.987 62.100 -0.178 0.000 1.009 56 T CB 1.386 70.181 68.868 -0.123 0.000 0.983 56 T HN -0.141 7.867 8.240 -0.388 0.000 0.455 57 F N 2.384 122.373 119.950 0.066 0.000 2.574 57 F HA 0.282 4.825 4.527 0.027 0.000 0.313 57 F C -0.479 175.413 175.800 0.152 0.000 1.130 57 F CA -0.134 57.910 58.000 0.074 0.000 0.936 57 F CB 4.305 43.342 39.000 0.062 0.000 1.219 57 F HN 0.128 8.591 8.300 0.271 0.000 0.445 58 T N 3.585 118.292 114.554 0.255 0.000 3.312 58 T HA 0.157 4.935 4.350 0.270 -0.266 0.251 58 T C -0.770 174.066 174.700 0.226 0.000 1.012 58 T CA 0.146 62.384 62.100 0.230 0.000 0.925 58 T CB -0.092 68.857 68.868 0.136 0.000 1.049 58 T HN 0.267 8.620 8.240 0.189 0.000 0.583 59 R N 0.052 120.682 120.500 0.217 0.000 2.542 59 R HA 0.095 4.439 4.340 0.006 0.000 0.284 59 R C -0.613 175.491 176.300 -0.328 0.000 1.167 59 R CA -0.496 55.603 56.100 -0.001 0.000 1.000 59 R CB 2.677 32.982 30.300 0.009 0.000 1.229 59 R HN -0.548 7.797 8.270 0.309 0.111 0.416 60 R N 4.707 124.690 120.500 -0.861 0.000 2.094 60 R HA -0.426 2.652 4.340 -2.102 0.000 0.239 60 R C 0.899 176.850 176.300 -0.581 0.000 1.137 60 R CA 4.005 59.284 56.100 -1.368 0.000 0.943 60 R CB -0.098 29.440 30.300 -1.270 0.000 0.850 60 R HN 0.600 8.486 8.270 -0.641 0.000 0.433 61 N N -1.966 116.520 118.700 -0.357 0.000 2.013 61 N HA -0.206 4.409 4.740 -0.208 0.000 0.195 61 N C 1.737 177.130 175.510 -0.194 0.000 1.051 61 N CA 3.610 56.529 53.050 -0.218 0.000 0.851 61 N CB -0.973 37.428 38.487 -0.143 0.000 1.044 61 N HN 0.267 8.446 8.380 -0.335 0.000 0.422 62 T N 2.974 117.437 114.554 -0.150 0.000 2.592 62 T HA -0.438 3.868 4.350 -0.074 0.000 0.267 62 T C 1.719 176.268 174.700 -0.251 0.000 1.060 62 T CA 4.368 66.403 62.100 -0.108 0.000 1.167 62 T CB -0.290 68.582 68.868 0.007 0.000 0.863 62 T HN -0.158 8.002 8.240 -0.134 0.000 0.431 63 M N 1.755 121.116 119.600 -0.398 0.000 2.110 63 M HA -0.579 2.841 4.480 -1.766 0.000 0.257 63 M C 1.207 177.233 176.300 -0.457 0.000 1.071 63 M CA 3.090 57.913 55.300 -0.795 0.000 1.096 63 M CB -0.664 31.659 32.600 -0.462 0.000 1.300 63 M HN -0.160 7.971 8.290 -0.265 0.000 0.411 64 A N -1.473 121.174 122.820 -0.288 0.000 1.903 64 A HA -0.492 3.732 4.320 -0.161 0.000 0.219 64 A C 2.007 179.493 177.584 -0.164 0.000 1.191 64 A CA 3.189 55.112 52.037 -0.189 0.000 0.638 64 A CB -0.713 18.192 19.000 -0.159 0.000 0.823 64 A HN -0.160 7.809 8.150 -0.301 0.000 0.451 65 R N -3.021 117.388 120.500 -0.152 0.000 2.073 65 R HA -0.408 3.878 4.340 -0.091 0.000 0.234 65 R C 2.295 178.537 176.300 -0.095 0.000 1.134 65 R CA 3.430 59.469 56.100 -0.102 0.000 0.952 65 R CB -0.134 30.124 30.300 -0.070 0.000 0.850 65 R HN -0.298 7.793 8.270 -0.169 0.077 0.433 66 H N 0.565 119.501 119.070 -0.224 0.000 2.319 66 H HA -0.344 4.166 4.556 -0.076 0.000 0.299 66 H C 1.603 176.854 175.328 -0.129 0.000 1.092 66 H CA 3.211 59.152 56.048 -0.178 0.000 1.302 66 H CB -0.064 29.496 29.762 -0.337 0.000 1.373 66 H HN -0.211 7.916 8.280 -0.134 0.073 0.497 67 A N -1.871 120.725 122.820 -0.373 0.000 1.927 67 A HA -0.360 3.709 4.320 -0.419 0.000 0.220 67 A C 2.300 179.729 177.584 -0.259 0.000 1.185 67 A CA 2.946 54.788 52.037 -0.325 0.000 0.639 67 A CB -1.027 17.878 19.000 -0.157 0.000 0.820 67 A HN 0.036 8.043 8.150 -0.238 0.000 0.451 68 D N -2.640 117.649 120.400 -0.185 0.000 2.092 68 D HA -0.201 4.376 4.640 -0.105 0.000 0.193 68 D C 1.394 177.617 176.300 -0.129 0.000 0.994 68 D CA 2.708 56.632 54.000 -0.125 0.000 0.828 68 D CB -0.156 40.590 40.800 -0.090 0.000 0.963 68 D HN -0.544 7.631 8.370 -0.172 0.092 0.450 69 N N -2.990 115.625 118.700 -0.142 0.000 2.461 69 N HA -0.010 4.687 4.740 -0.072 0.000 0.188 69 N C -0.346 175.072 175.510 -0.152 0.000 1.134 69 N CA 0.442 53.430 53.050 -0.103 0.000 0.878 69 N CB 0.888 39.349 38.487 -0.043 0.000 0.972 69 N HN -0.648 7.642 8.380 -0.150 0.000 0.456 70 C N 0.244 119.358 119.300 -0.310 0.000 2.585 70 C HA -0.109 4.194 4.460 -0.261 0.000 0.406 70 C C -0.441 174.467 174.990 -0.136 0.000 1.312 70 C CA 0.184 58.994 59.018 -0.347 0.000 1.924 70 C CB -0.436 26.904 27.740 -0.665 0.000 2.578 70 C HN -0.201 7.674 8.230 -0.344 0.149 0.580 71 A N 7.391 130.180 122.820 -0.052 0.000 1.924 71 A HA 0.049 4.350 4.320 -0.030 0.000 0.211 71 A C -0.575 177.008 177.584 -0.002 0.000 1.198 71 A CA 0.528 52.554 52.037 -0.019 0.000 0.657 71 A CB 0.865 19.866 19.000 0.002 0.000 0.852 71 A HN 0.385 8.522 8.150 -0.022 0.000 0.454 72 G N -2.650 106.165 108.800 0.024 0.000 2.343 72 G HA2 0.047 4.165 3.960 0.041 0.000 0.289 72 G HA3 0.047 4.024 3.960 0.028 0.000 0.289 72 G C -2.815 172.123 174.900 0.063 0.000 1.295 72 G CA -0.216 44.908 45.100 0.040 0.000 0.869 72 G HN -0.802 7.511 8.290 0.039 0.000 0.522 73 P HA -0.067 4.395 4.420 0.069 0.000 0.219 73 P C -0.591 176.735 177.300 0.044 0.000 1.150 73 P CA 0.616 63.749 63.100 0.055 0.000 0.814 73 P CB 0.540 32.267 31.700 0.044 0.000 0.787 74 D N -3.198 117.223 120.400 0.035 0.000 2.737 74 D HA -0.257 4.397 4.640 0.023 0.000 0.233 74 D C -0.757 175.558 176.300 0.025 0.000 1.155 74 D CA 0.470 54.487 54.000 0.028 0.000 0.667 74 D CB -0.273 40.545 40.800 0.031 0.000 1.060 74 D HN -0.108 8.281 8.370 0.033 0.000 0.427 75 G N -3.227 105.587 108.800 0.023 0.000 2.341 75 G HA2 -0.125 3.845 3.960 0.017 0.000 0.293 75 G HA3 -0.125 3.847 3.960 0.019 0.000 0.293 75 G C -2.260 172.651 174.900 0.019 0.000 1.298 75 G CA -0.644 44.468 45.100 0.019 0.000 0.868 75 G HN -0.393 7.897 8.290 0.025 0.015 0.540 76 V N 1.192 121.115 119.914 0.016 0.000 2.304 76 V HA 0.330 4.460 4.120 0.017 0.000 0.278 76 V C -0.925 175.177 176.094 0.013 0.000 1.018 76 V CA -0.195 62.114 62.300 0.015 0.000 0.814 76 V CB 0.281 32.111 31.823 0.012 0.000 1.021 76 V HN 0.153 8.351 8.190 0.014 0.000 0.440 77 E N 5.621 125.829 120.200 0.014 0.000 2.456 77 E HA 0.266 4.621 4.350 0.008 0.000 0.276 77 E C 0.254 176.860 176.600 0.010 0.000 0.981 77 E CA -1.119 55.287 56.400 0.010 0.000 0.814 77 E CB 3.124 32.830 29.700 0.009 0.000 1.382 77 E HN 0.152 8.522 8.360 0.017 0.000 0.459 78 G N 0.513 109.317 108.800 0.006 0.000 2.237 78 G HA2 -0.117 3.844 3.960 0.002 0.000 0.153 78 G HA3 -0.117 3.848 3.960 0.009 0.000 0.153 78 G C -0.476 174.426 174.900 0.005 0.000 1.039 78 G CA -0.302 44.801 45.100 0.005 0.000 0.719 78 G HN 0.222 8.515 8.290 0.004 0.000 0.491 79 E N 0.755 120.957 120.200 0.003 0.000 2.283 79 E HA 0.213 4.565 4.350 0.003 0.000 0.258 79 E C -1.283 175.318 176.600 0.001 0.000 0.893 79 E CA -0.044 56.358 56.400 0.003 0.000 0.798 79 E CB 1.034 30.736 29.700 0.004 0.000 1.242 79 E HN 0.198 8.560 8.360 0.003 0.000 0.414 80 N N 2.069 120.769 118.700 0.000 0.000 2.710 80 N HA 0.216 4.956 4.740 -0.000 0.000 0.257 80 N C -1.953 173.556 175.510 -0.001 0.000 1.327 80 N CA 0.372 53.421 53.050 -0.001 0.000 0.861 80 N CB 1.295 39.781 38.487 -0.002 0.000 1.532 80 N HN 0.005 8.386 8.380 0.001 0.000 0.499 81 S N 0.177 115.876 115.700 -0.002 0.000 2.579 81 S HA 0.220 4.688 4.470 -0.003 0.000 0.290 81 S C -1.930 172.668 174.600 -0.003 0.000 1.123 81 S CA -0.508 57.690 58.200 -0.003 0.000 0.894 81 S CB 2.981 66.180 63.200 -0.002 0.000 1.095 81 S HN 0.384 8.693 8.310 -0.002 0.000 0.450 82 G N 1.847 110.643 108.800 -0.005 0.000 4.040 82 G HA2 0.138 4.095 3.960 -0.004 0.000 0.328 82 G HA3 0.138 4.094 3.960 -0.006 0.000 0.328 82 G C -2.427 172.468 174.900 -0.008 0.000 1.503 82 G CA -0.590 44.507 45.100 -0.006 0.000 0.909 82 G HN 0.030 8.316 8.290 -0.006 0.000 0.495 83 P HA 0.340 4.753 4.420 -0.011 0.000 0.268 83 P C -1.244 176.050 177.300 -0.010 0.000 1.282 83 P CA -0.051 63.044 63.100 -0.009 0.000 0.880 83 P CB 0.081 31.776 31.700 -0.007 0.000 0.971 84 S N 3.094 118.787 115.700 -0.013 0.000 2.705 84 S HA 0.273 4.737 4.470 -0.011 0.000 0.280 84 S C 0.254 174.843 174.600 -0.018 0.000 1.174 84 S CA -0.160 58.032 58.200 -0.013 0.000 0.823 84 S CB 1.422 64.615 63.200 -0.012 0.000 1.162 84 S HN -0.003 8.298 8.310 -0.015 0.000 0.487 85 S N 1.607 117.296 115.700 -0.018 0.000 2.444 85 S HA 0.201 4.656 4.470 -0.024 0.000 0.223 85 S C 0.323 174.907 174.600 -0.027 0.000 1.054 85 S CA 0.031 58.218 58.200 -0.022 0.000 0.947 85 S CB 0.527 63.715 63.200 -0.019 0.000 0.850 85 S HN 0.332 8.633 8.310 -0.015 0.000 0.527 86 G N 0.000 108.786 108.800 -0.023 0.000 5.446 86 G HA2 0.000 nan 3.960 nan 0.000 0.244 86 G HA3 0.000 3.939 3.960 -0.034 0.000 0.244 86 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 86 G HN 0.000 8.279 8.290 -0.018 0.000 0.925