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 1dz7_1_A DATA FIRST_RESID 1 DATA SEQUENCE APDVQDcPEc TLQENPFFSQ PGAPILQcMG ccFSRAYPTP LRSKKTMLVQ DATA SEQUENCE KNVTSESTcc VAKSYNRVTV MGGFKVENHT AcHcSTcYYH KS 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 4.318 4.320 -0.003 0.000 0.244 1 A C 0.000 177.581 177.584 -0.004 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 P HA 0.202 4.617 4.420 -0.009 0.000 0.271 2 P C -1.554 175.743 177.300 -0.006 0.000 1.218 2 P CA -0.409 62.687 63.100 -0.008 0.000 0.780 2 P CB 0.825 32.519 31.700 -0.010 0.000 0.901 3 D N -0.700 119.697 120.400 -0.006 0.000 2.433 3 D HA 0.014 4.652 4.640 -0.003 0.000 0.211 3 D C -0.320 175.978 176.300 -0.004 0.000 1.114 3 D CA 0.027 54.024 54.000 -0.004 0.000 0.837 3 D CB 1.361 42.159 40.800 -0.003 0.000 0.984 3 D HN 0.041 8.406 8.370 -0.008 0.000 0.505 4 V N 0.560 120.469 119.914 -0.007 0.000 2.775 4 V HA 0.143 4.261 4.120 -0.003 0.000 0.295 4 V C -1.980 174.105 176.094 -0.015 0.000 1.226 4 V CA -0.035 62.260 62.300 -0.007 0.000 0.934 4 V CB 1.719 33.538 31.823 -0.007 0.000 1.056 4 V HN -0.669 7.460 8.190 -0.010 0.055 0.436 5 Q N 5.972 125.766 119.800 -0.009 0.000 2.271 5 Q HA 0.307 4.625 4.340 -0.036 0.000 0.268 5 Q C -0.691 175.314 176.000 0.008 0.000 1.021 5 Q CA -0.122 55.673 55.803 -0.012 0.000 0.802 5 Q CB 1.857 30.593 28.738 -0.002 0.000 1.282 5 Q HN 0.112 8.381 8.270 -0.001 0.000 0.431 6 D N 3.416 123.819 120.400 0.005 0.000 2.393 6 D HA 0.117 4.785 4.640 0.048 0.000 0.246 6 D C 0.307 176.670 176.300 0.106 0.000 1.275 6 D CA -0.445 53.589 54.000 0.056 0.000 0.979 6 D CB 1.117 41.959 40.800 0.070 0.000 1.101 6 D HN 0.069 8.415 8.370 -0.039 0.000 0.505 7 c N -1.616 117.061 118.600 0.128 0.000 2.865 7 c HA -0.044 4.575 4.570 0.081 0.000 0.365 7 c C -1.181 173.006 174.090 0.161 0.000 1.330 7 c CA -1.985 54.413 56.329 0.115 0.000 2.106 7 c CB -1.673 40.891 42.510 0.089 0.000 2.590 7 c HN 0.045 8.349 8.230 0.123 0.000 0.754 8 P HA -0.164 4.324 4.420 0.112 0.000 0.282 8 P C -1.536 175.811 177.300 0.078 0.000 1.273 8 P CA 0.148 63.303 63.100 0.092 0.000 0.809 8 P CB 0.753 32.475 31.700 0.037 0.000 1.246 9 E N -1.698 118.504 120.200 0.004 0.000 2.222 9 E HA 0.068 4.121 4.350 -0.495 0.000 0.267 9 E C -0.916 175.577 176.600 -0.179 0.000 0.884 9 E CA -2.233 54.055 56.400 -0.186 0.000 0.764 9 E CB 2.404 32.087 29.700 -0.028 0.000 1.169 9 E HN -0.019 8.356 8.360 0.025 0.000 0.413 10 c N 7.961 126.392 118.600 -0.282 0.000 2.106 10 c HA -0.158 4.332 4.570 -0.134 0.000 0.402 10 c C -0.827 173.210 174.090 -0.088 0.000 1.548 10 c CA 1.626 57.853 56.329 -0.170 0.000 1.432 10 c CB -1.997 40.396 42.510 -0.195 0.000 2.584 10 c HN 0.549 8.501 8.230 -0.482 -0.011 0.604 11 T N 4.800 119.332 114.554 -0.037 0.000 2.649 11 T HA -0.127 4.231 4.350 0.013 0.000 0.263 11 T C -2.591 172.138 174.700 0.048 0.000 2.101 11 T CA -0.371 61.733 62.100 0.008 0.000 0.946 11 T CB 0.895 69.766 68.868 0.005 0.000 2.250 11 T HN -0.176 8.044 8.240 -0.033 0.000 0.410 12 L N 0.666 121.930 121.223 0.069 0.000 2.292 12 L HA 0.152 4.639 4.340 0.108 -0.082 0.284 12 L C 0.697 177.591 176.870 0.040 0.000 1.065 12 L CA -0.007 54.883 54.840 0.083 0.000 0.806 12 L CB 0.072 42.197 42.059 0.111 0.000 1.175 12 L HN 0.340 8.606 8.230 0.060 0.000 0.431 13 Q N 2.989 122.802 119.800 0.022 0.000 2.412 13 Q HA -0.002 4.344 4.340 0.011 0.000 0.298 13 Q C -0.931 175.068 176.000 -0.001 0.000 0.938 13 Q CA -0.808 55.000 55.803 0.008 0.000 0.968 13 Q CB -0.946 27.795 28.738 0.004 0.000 1.187 13 Q HN 0.423 8.705 8.270 0.019 0.000 0.421 14 E N 0.008 120.214 120.200 0.010 0.000 2.396 14 E HA -0.522 4.018 4.350 0.023 -0.177 0.348 14 E C -0.085 176.512 176.600 -0.006 0.000 0.669 14 E CA 1.367 57.775 56.400 0.013 0.000 1.277 14 E CB -0.250 29.462 29.700 0.020 0.000 0.570 14 E HN -0.736 7.515 8.360 0.021 0.122 0.433 15 N N 6.137 124.837 118.700 -0.001 0.000 2.400 15 N HA 0.028 4.699 4.740 -0.115 0.000 0.267 15 N C -1.168 174.307 175.510 -0.058 0.000 1.208 15 N CA -0.964 52.042 53.050 -0.074 0.000 0.951 15 N CB 0.782 39.221 38.487 -0.081 0.000 1.227 15 N HN 0.510 8.780 8.380 0.033 0.130 0.488 16 P HA 0.013 4.422 4.420 -0.018 0.000 0.242 16 P C -1.185 176.091 177.300 -0.041 0.000 1.197 16 P CA 1.220 64.289 63.100 -0.052 0.000 0.765 16 P CB 0.012 31.663 31.700 -0.080 0.000 0.936 17 F N -1.246 118.523 119.950 -0.301 0.000 2.208 17 F HA 0.017 4.415 4.527 -0.215 0.000 0.282 17 F C 0.201 175.876 175.800 -0.208 0.000 1.071 17 F CA 0.797 58.572 58.000 -0.376 0.000 1.228 17 F CB 0.636 39.165 39.000 -0.784 0.000 1.088 17 F HN -0.232 7.960 8.300 -0.127 0.032 0.512 18 F N -4.466 115.606 119.950 0.205 0.000 2.780 18 F HA -0.102 4.428 4.527 0.006 0.000 0.299 18 F C -0.236 175.601 175.800 0.061 0.000 1.146 18 F CA -0.480 57.552 58.000 0.053 0.000 1.428 18 F CB -0.241 38.759 39.000 -0.001 0.000 1.115 18 F HN -0.837 7.276 8.300 -0.632 -0.192 0.583 19 S N 0.441 116.247 115.700 0.177 0.000 3.332 19 S HA -0.415 4.245 4.470 0.107 -0.126 0.398 19 S C -0.016 174.649 174.600 0.110 0.000 1.174 19 S CA 1.143 59.412 58.200 0.115 0.000 0.953 19 S CB 0.310 63.552 63.200 0.070 0.000 0.664 19 S HN -0.599 7.799 8.310 0.120 -0.015 0.491 20 Q N 5.252 125.106 119.800 0.090 0.000 2.297 20 Q HA 0.562 4.944 4.340 0.070 0.000 0.269 20 Q C -1.665 174.365 176.000 0.052 0.000 1.051 20 Q CA -3.376 52.469 55.803 0.070 0.000 0.869 20 Q CB 1.788 30.566 28.738 0.066 0.000 1.346 20 Q HN 1.331 9.505 8.270 0.088 0.149 0.457 21 P HA -0.138 4.300 4.420 0.031 0.000 0.232 21 P C -0.762 176.557 177.300 0.031 0.000 1.606 21 P CA 1.035 64.154 63.100 0.033 0.000 1.105 21 P CB -2.050 29.666 31.700 0.027 0.000 1.919 22 G N 0.051 108.872 108.800 0.034 0.000 2.276 22 G HA2 -0.210 3.768 3.960 0.031 0.000 0.177 22 G HA3 -0.210 3.767 3.960 0.029 0.000 0.177 22 G C -1.617 173.307 174.900 0.040 0.000 1.017 22 G CA -0.179 44.941 45.100 0.033 0.000 0.750 22 G HN 0.510 8.775 8.290 0.037 0.047 0.506 23 A N -0.835 122.013 122.820 0.047 0.000 2.521 23 A HA 0.381 4.732 4.320 0.051 0.000 0.298 23 A C -3.569 174.054 177.584 0.066 0.000 1.044 23 A CA -0.359 51.712 52.037 0.056 0.000 0.911 23 A CB 1.176 20.214 19.000 0.063 0.000 1.376 23 A HN 0.093 8.170 8.150 0.047 0.102 0.392 24 P HA 0.140 4.596 4.420 0.060 0.000 0.249 24 P C -1.259 176.085 177.300 0.073 0.000 1.593 24 P CA -0.773 62.361 63.100 0.057 0.000 0.896 24 P CB -0.576 31.144 31.700 0.034 0.000 1.581 25 I N -3.651 116.983 120.570 0.106 0.000 4.141 25 I HA -0.497 3.750 4.170 0.128 0.000 0.127 25 I C -0.940 175.233 176.117 0.092 0.000 1.050 25 I CA 1.286 62.673 61.300 0.145 0.000 2.708 25 I CB -0.288 37.895 38.000 0.305 0.000 1.479 25 I HN 0.117 8.251 8.210 0.100 0.136 0.336 26 L N -2.055 119.211 121.223 0.071 0.000 2.741 26 L HA 0.204 4.517 4.340 -0.007 0.022 0.256 26 L C -1.756 175.025 176.870 -0.149 0.000 1.084 26 L CA -0.584 54.229 54.840 -0.044 0.000 1.021 26 L CB 2.520 44.531 42.059 -0.080 0.000 1.588 26 L HN -0.021 8.278 8.230 0.114 0.000 0.368 27 Q N -2.495 117.147 119.800 -0.263 0.000 4.134 27 Q HA -0.053 3.949 4.340 -0.564 0.000 0.123 27 Q C -0.907 175.080 176.000 -0.022 0.000 0.849 27 Q CA -0.352 55.303 55.803 -0.246 0.000 0.968 27 Q CB 0.391 29.104 28.738 -0.042 0.000 1.499 27 Q HN -0.152 8.013 8.270 -0.175 0.000 0.531 28 c N 5.108 123.815 118.600 0.179 0.000 1.279 28 c HA -0.303 4.486 4.570 0.184 -0.108 0.485 28 c C -0.592 173.553 174.090 0.091 0.000 1.403 28 c CA 2.163 58.630 56.329 0.230 0.000 1.738 28 c CB -1.369 41.312 42.510 0.286 0.000 3.179 28 c HN 0.381 8.766 8.230 0.259 0.000 0.591 29 M N 9.538 129.163 119.600 0.042 0.000 2.277 29 M HA 0.224 4.708 4.480 0.007 0.000 0.282 29 M C -1.916 174.376 176.300 -0.013 0.000 1.074 29 M CA -0.660 54.647 55.300 0.011 0.000 0.954 29 M CB 3.508 36.116 32.600 0.014 0.000 1.672 29 M HN 0.878 9.092 8.290 0.043 0.102 0.471 30 G N 1.689 110.467 108.800 -0.038 0.000 2.393 30 G HA2 0.039 4.072 3.960 -0.105 0.000 0.264 30 G HA3 0.039 3.972 3.960 -0.046 0.000 0.264 30 G C -2.299 172.535 174.900 -0.109 0.000 1.221 30 G CA 0.183 45.238 45.100 -0.075 0.000 0.912 30 G HN 0.003 8.273 8.290 -0.034 0.000 0.483 31 c N 0.157 118.621 118.600 -0.226 0.000 3.296 31 c HA 0.231 4.711 4.570 -0.149 0.000 0.317 31 c C -0.471 173.312 174.090 -0.511 0.000 1.040 31 c CA -1.295 54.891 56.329 -0.239 0.000 1.352 31 c CB -0.158 42.304 42.510 -0.080 0.000 1.797 31 c HN -0.142 7.884 8.230 -0.323 0.010 0.552 32 c N 3.126 121.510 118.600 -0.360 0.000 2.625 32 c HA -0.161 4.110 4.570 -0.499 0.000 0.398 32 c C 0.164 174.108 174.090 -0.244 0.000 1.405 32 c CA 0.976 57.092 56.329 -0.356 0.000 1.398 32 c CB -2.006 40.399 42.510 -0.175 0.000 2.318 32 c HN 0.533 8.620 8.230 -0.238 0.000 0.623 33 F N 6.436 126.383 119.950 -0.006 0.000 2.452 33 F HA -0.217 4.309 4.527 -0.001 0.000 0.358 33 F C 0.357 176.152 175.800 -0.009 0.000 1.141 33 F CA -0.357 57.639 58.000 -0.008 0.000 1.004 33 F CB -1.116 37.874 39.000 -0.017 0.000 1.046 33 F HN -0.215 7.393 8.300 -1.155 0.000 0.575 34 S N 1.750 117.534 115.700 0.141 0.000 2.216 34 S HA 0.163 4.682 4.470 0.082 0.000 0.156 34 S C -1.198 173.451 174.600 0.081 0.000 1.665 34 S CA -0.686 57.564 58.200 0.085 0.000 1.262 34 S CB 0.811 64.038 63.200 0.045 0.000 1.207 34 S HN -0.007 8.388 8.310 0.142 0.000 0.427 35 R N 3.553 124.105 120.500 0.087 0.000 2.981 35 R HA 0.134 4.522 4.340 0.080 0.000 0.228 35 R C -0.295 176.055 176.300 0.084 0.000 1.421 35 R CA -0.559 55.593 56.100 0.087 0.000 1.073 35 R CB 0.809 31.172 30.300 0.104 0.000 1.568 35 R HN -0.236 8.087 8.270 0.087 0.000 0.514 36 A N -0.745 122.137 122.820 0.102 0.000 2.302 36 A HA 0.026 4.396 4.320 0.084 0.000 0.219 36 A C -1.095 176.600 177.584 0.186 0.000 1.243 36 A CA 0.903 53.005 52.037 0.108 0.000 0.856 36 A CB 0.073 19.124 19.000 0.085 0.000 0.893 36 A HN 0.319 8.531 8.150 0.104 0.000 0.491 37 Y N -2.218 118.093 120.300 0.019 0.000 2.574 37 Y HA 0.108 4.664 4.550 0.010 0.000 0.299 37 Y C -3.002 172.903 175.900 0.009 0.000 1.130 37 Y CA -3.842 54.264 58.100 0.011 0.000 1.368 37 Y CB 0.415 38.877 38.460 0.004 0.000 1.129 37 Y HN -0.421 7.834 8.280 0.151 0.116 0.540 38 P HA 0.011 4.323 4.420 -0.179 0.000 0.269 38 P C -0.787 176.202 177.300 -0.519 0.000 1.215 38 P CA -0.357 62.572 63.100 -0.285 0.000 0.780 38 P CB 0.483 32.103 31.700 -0.133 0.000 0.898 39 T N 2.357 116.699 114.554 -0.354 0.000 2.856 39 T HA -0.148 3.969 4.350 -0.388 0.000 0.329 39 T C -0.261 174.280 174.700 -0.265 0.000 1.094 39 T CA -0.029 61.877 62.100 -0.323 0.000 1.112 39 T CB 0.250 68.982 68.868 -0.226 0.000 1.009 39 T HN 0.043 8.134 8.240 -0.248 0.000 0.550 40 P HA -0.280 4.084 4.420 -0.095 0.000 0.222 40 P C -0.755 176.494 177.300 -0.085 0.000 1.157 40 P CA 1.455 64.491 63.100 -0.106 0.000 0.905 40 P CB 0.174 31.841 31.700 -0.056 0.000 0.792 41 L N -5.732 115.445 121.223 -0.077 0.000 1.697 41 L HA -0.330 3.986 4.340 -0.040 0.000 0.351 41 L C -0.946 175.906 176.870 -0.030 0.000 1.100 41 L CA 1.676 56.487 54.840 -0.049 0.000 1.229 41 L CB 0.277 42.306 42.059 -0.050 0.000 0.585 41 L HN -0.537 7.632 8.230 -0.086 0.008 0.258 42 R N -1.799 118.690 120.500 -0.018 0.000 2.426 42 R HA -0.001 4.332 4.340 -0.010 0.000 0.129 42 R C -1.768 174.529 176.300 -0.005 0.000 0.893 42 R CA 0.371 56.465 56.100 -0.011 0.000 0.846 42 R CB -0.564 29.731 30.300 -0.009 0.000 1.151 42 R HN 0.462 8.723 8.270 -0.016 0.000 0.656 43 S N -0.095 115.602 115.700 -0.004 0.000 4.428 43 S HA -0.047 4.424 4.470 0.000 0.000 0.199 43 S C 0.160 174.761 174.600 0.001 0.000 1.156 43 S CA -0.269 57.931 58.200 -0.000 0.000 1.134 43 S CB 0.579 63.781 63.200 0.003 0.000 1.531 43 S HN -0.198 8.108 8.310 -0.007 0.000 0.551 44 K N 3.820 124.221 120.400 0.001 0.000 2.600 44 K HA -0.123 4.199 4.320 0.004 0.000 0.280 44 K C 0.045 176.646 176.600 0.002 0.000 0.971 44 K CA 1.163 57.451 56.287 0.002 0.000 1.053 44 K CB 0.202 32.703 32.500 0.001 0.000 0.856 44 K HN 0.045 8.295 8.250 0.000 0.000 0.495 45 K N 0.077 120.479 120.400 0.003 0.000 2.116 45 K HA -0.053 4.268 4.320 0.003 0.000 0.125 45 K C 0.171 176.773 176.600 0.004 0.000 2.138 45 K CA 0.307 56.596 56.287 0.003 0.000 1.184 45 K CB 0.453 32.955 32.500 0.003 0.000 2.323 45 K HN 0.182 8.435 8.250 0.004 0.000 0.469 46 T N -0.005 114.551 114.554 0.004 0.000 3.681 46 T HA -0.118 4.234 4.350 0.003 0.000 0.423 46 T C 1.113 175.815 174.700 0.004 0.000 1.156 46 T CA 0.145 62.247 62.100 0.004 0.000 1.072 46 T CB 0.527 69.397 68.868 0.003 0.000 1.505 46 T HN -0.381 7.861 8.240 0.004 0.000 0.516 47 M N 0.737 120.340 119.600 0.004 0.000 3.980 47 M HA -0.206 4.277 4.480 0.004 0.000 0.309 47 M C 0.079 176.382 176.300 0.006 0.000 1.141 47 M CA 1.286 56.589 55.300 0.004 0.000 1.055 47 M CB -0.601 32.001 32.600 0.003 0.000 1.052 47 M HN 0.016 8.308 8.290 0.003 0.000 0.689 48 L N -0.457 120.770 121.223 0.006 0.000 1.152 48 L HA -0.164 4.181 4.340 0.009 0.000 0.395 48 L C -1.437 175.438 176.870 0.009 0.000 1.003 48 L CA -0.338 54.507 54.840 0.008 0.000 1.222 48 L CB 0.171 42.235 42.059 0.009 0.000 0.742 48 L HN -0.166 8.067 8.230 0.006 0.000 0.402 49 V N 0.888 120.808 119.914 0.010 0.000 2.588 49 V HA 0.320 4.447 4.120 0.011 0.000 0.304 49 V C -1.163 174.940 176.094 0.015 0.000 1.042 49 V CA -0.791 61.516 62.300 0.011 0.000 0.877 49 V CB 1.645 33.474 31.823 0.009 0.000 0.996 49 V HN -0.123 8.073 8.190 0.010 0.000 0.425 50 Q N 4.770 124.581 119.800 0.018 0.000 2.331 50 Q HA 0.242 4.596 4.340 0.023 0.000 0.267 50 Q C -0.434 175.581 176.000 0.025 0.000 1.006 50 Q CA -0.020 55.796 55.803 0.023 0.000 0.818 50 Q CB 1.222 29.975 28.738 0.025 0.000 1.276 50 Q HN 0.330 8.610 8.270 0.017 0.000 0.450 51 K N 2.530 122.948 120.400 0.030 0.000 3.413 51 K HA 0.124 4.461 4.320 0.029 0.000 0.170 51 K C -1.228 175.397 176.600 0.041 0.000 1.005 51 K CA 0.260 56.566 56.287 0.031 0.000 0.925 51 K CB 0.241 32.756 32.500 0.025 0.000 0.686 51 K HN 0.460 8.729 8.250 0.032 0.000 0.432 52 N N -1.271 117.456 118.700 0.045 0.000 2.148 52 N HA -0.237 4.544 4.740 0.069 0.000 0.212 52 N C -1.450 174.093 175.510 0.054 0.000 1.340 52 N CA 0.618 53.701 53.050 0.056 0.000 0.882 52 N CB 0.510 39.028 38.487 0.051 0.000 1.085 52 N HN -0.311 8.094 8.380 0.041 0.000 0.437 53 V N -5.173 114.778 119.914 0.062 0.000 3.167 53 V HA 0.321 4.462 4.120 0.034 0.000 0.310 53 V C -1.056 175.064 176.094 0.045 0.000 1.207 53 V CA -2.426 59.901 62.300 0.046 0.000 1.059 53 V CB 2.373 34.221 31.823 0.041 0.000 1.079 53 V HN -0.062 8.172 8.190 0.074 0.000 0.446 54 T N -0.326 114.247 114.554 0.032 0.000 2.907 54 T HA 0.151 4.522 4.350 0.033 0.000 0.298 54 T C 0.396 175.117 174.700 0.034 0.000 1.017 54 T CA 0.115 62.233 62.100 0.030 0.000 1.118 54 T CB 0.164 69.045 68.868 0.020 0.000 0.948 54 T HN -0.124 8.130 8.240 0.022 0.000 0.531 55 S N 1.954 117.675 115.700 0.035 0.000 3.314 55 S HA -0.270 4.221 4.470 0.034 0.000 0.833 55 S C -0.771 173.859 174.600 0.050 0.000 1.013 55 S CA 0.198 58.420 58.200 0.036 0.000 1.246 55 S CB 0.549 63.767 63.200 0.029 0.000 1.104 55 S HN -0.035 8.295 8.310 0.033 0.000 0.378 56 E N 0.432 120.662 120.200 0.049 0.000 7.423 56 E HA -0.246 4.129 4.350 0.042 0.000 0.390 56 E C -1.396 175.252 176.600 0.081 0.000 0.628 56 E CA 0.817 57.253 56.400 0.059 0.000 1.042 56 E CB 0.427 30.172 29.700 0.075 0.000 0.940 56 E HN 0.334 8.717 8.360 0.040 0.000 0.271 57 S N 1.908 117.641 115.700 0.055 0.000 2.851 57 S HA 0.171 4.703 4.470 0.105 0.000 0.317 57 S C -0.124 174.478 174.600 0.004 0.000 1.144 57 S CA -1.057 57.177 58.200 0.056 0.000 0.862 57 S CB 1.906 65.133 63.200 0.044 0.000 1.259 57 S HN 0.086 8.415 8.310 0.032 0.000 0.564 58 T N 0.491 115.038 114.554 -0.012 0.000 2.882 58 T HA -0.195 4.241 4.350 -0.109 -0.152 0.330 58 T C -0.141 174.505 174.700 -0.089 0.000 1.075 58 T CA 1.067 63.126 62.100 -0.068 0.000 1.129 58 T CB 0.230 69.068 68.868 -0.051 0.000 1.071 58 T HN 0.059 8.309 8.240 0.018 0.000 0.531 59 c N -2.603 115.920 118.600 -0.129 0.000 3.321 59 c HA 0.429 4.929 4.570 -0.118 0.000 0.329 59 c C -1.936 172.043 174.090 -0.186 0.000 1.394 59 c CA -2.038 54.211 56.329 -0.134 0.000 1.291 59 c CB 1.430 43.872 42.510 -0.113 0.000 1.606 59 c HN 0.889 8.955 8.230 -0.152 0.073 0.463 60 c N 0.540 119.040 118.600 -0.168 0.000 2.273 60 c HA 0.613 5.216 4.570 -0.323 -0.227 0.328 60 c C -0.128 173.840 174.090 -0.203 0.000 1.275 60 c CA -1.940 54.262 56.329 -0.211 0.000 1.704 60 c CB -0.219 42.219 42.510 -0.120 0.000 2.326 60 c HN 0.157 8.312 8.230 -0.125 0.000 0.517 61 V N 4.873 124.589 119.914 -0.330 0.000 2.266 61 V HA 0.113 4.155 4.120 -0.130 0.000 0.271 61 V C -0.788 175.273 176.094 -0.055 0.000 1.032 61 V CA -2.430 59.769 62.300 -0.170 0.000 0.806 61 V CB -0.718 31.058 31.823 -0.079 0.000 1.052 61 V HN 0.138 7.943 8.190 -0.641 0.000 0.449 62 A N 6.871 129.552 122.820 -0.230 0.000 2.130 62 A HA -0.378 3.906 4.320 -0.192 -0.079 0.327 62 A C -0.372 177.165 177.584 -0.079 0.000 0.816 62 A CA 1.313 53.170 52.037 -0.299 0.000 1.426 62 A CB -0.627 17.828 19.000 -0.909 0.000 0.643 62 A HN 0.045 8.010 8.150 -0.309 0.000 0.265 63 K N 3.420 123.832 120.400 0.019 0.000 2.152 63 K HA -0.292 3.953 4.320 -0.125 0.000 0.206 63 K C -0.147 176.318 176.600 -0.224 0.000 1.048 63 K CA 1.699 57.933 56.287 -0.088 0.000 0.933 63 K CB 0.677 33.119 32.500 -0.097 0.000 0.721 63 K HN 0.507 8.751 8.250 0.042 0.031 0.447 64 S N -3.157 112.412 115.700 -0.218 0.000 2.649 64 S HA 0.173 4.305 4.470 -0.564 0.000 0.274 64 S C -2.165 172.328 174.600 -0.177 0.000 1.176 64 S CA -0.675 57.336 58.200 -0.314 0.000 0.988 64 S CB 2.581 65.670 63.200 -0.184 0.000 1.071 64 S HN -0.629 7.477 8.310 -0.139 0.121 0.478 65 Y N 1.621 121.933 120.300 0.021 0.000 2.403 65 Y HA 0.648 5.392 4.550 0.151 -0.103 0.323 65 Y C -1.060 174.887 175.900 0.078 0.000 1.226 65 Y CA -3.430 54.724 58.100 0.090 0.000 1.235 65 Y CB 1.240 39.764 38.460 0.106 0.000 1.248 65 Y HN 0.146 7.700 8.280 -1.210 0.000 0.489 66 N N -0.011 118.894 118.700 0.341 0.000 2.291 66 N HA 0.030 4.904 4.740 0.222 0.000 0.244 66 N C -1.250 174.342 175.510 0.137 0.000 1.216 66 N CA -1.378 51.797 53.050 0.208 0.000 0.879 66 N CB 1.289 39.860 38.487 0.139 0.000 1.167 66 N HN 0.045 8.430 8.380 0.348 0.203 0.515 67 R N -0.866 119.710 120.500 0.126 0.000 3.868 67 R HA -0.278 4.153 4.340 0.003 -0.089 0.119 67 R C -0.644 175.646 176.300 -0.016 0.000 0.538 67 R CA 1.110 57.204 56.100 -0.009 0.000 0.781 67 R CB 0.292 30.494 30.300 -0.165 0.000 1.123 67 R HN -0.378 7.884 8.270 0.240 0.152 0.240 68 V N -0.769 119.123 119.914 -0.037 0.000 2.759 68 V HA 0.189 4.287 4.120 -0.036 0.000 0.342 68 V C -1.445 174.567 176.094 -0.137 0.000 1.228 68 V CA -2.771 59.498 62.300 -0.052 0.000 1.302 68 V CB 0.928 32.749 31.823 -0.002 0.000 1.496 68 V HN 0.164 8.327 8.190 -0.046 0.000 0.628 69 T N 2.770 117.241 114.554 -0.138 0.000 2.437 69 T HA -0.229 4.199 4.350 -0.177 -0.184 0.212 69 T C -0.337 174.222 174.700 -0.236 0.000 1.046 69 T CA 2.206 64.205 62.100 -0.168 0.000 1.191 69 T CB 0.405 69.205 68.868 -0.114 0.000 1.010 69 T HN -0.157 7.955 8.240 -0.109 0.062 0.462 70 V N 1.957 121.645 119.914 -0.377 0.000 3.240 70 V HA 0.394 4.316 4.120 -0.331 0.000 0.306 70 V C -0.694 175.125 176.094 -0.459 0.000 1.227 70 V CA -2.813 59.193 62.300 -0.490 0.000 1.047 70 V CB 1.646 32.845 31.823 -1.040 0.000 1.203 70 V HN 0.044 7.905 8.190 -0.363 0.112 0.471 71 M N -4.158 115.143 119.600 -0.498 0.000 2.132 71 M HA -0.472 3.785 4.480 -0.372 0.000 0.461 71 M C 0.636 176.494 176.300 -0.738 0.000 1.163 71 M CA 1.953 56.920 55.300 -0.554 0.000 0.659 71 M CB -1.106 31.127 32.600 -0.612 0.000 1.879 71 M HN 0.330 8.363 8.290 -0.430 0.000 0.552 72 G N 0.083 108.612 108.800 -0.452 0.000 2.269 72 G HA2 -0.398 3.336 3.960 -0.377 0.000 0.277 72 G HA3 -0.398 3.453 3.960 -0.181 0.000 0.277 72 G C 0.025 174.856 174.900 -0.114 0.000 1.008 72 G CA 0.497 45.418 45.100 -0.299 0.000 0.774 72 G HN 0.666 8.756 8.290 -0.333 0.000 0.511 73 G N -2.351 106.369 108.800 -0.133 0.000 2.221 73 G HA2 -0.386 3.563 3.960 -0.019 0.000 0.265 73 G HA3 -0.386 3.508 3.960 -0.085 0.016 0.265 73 G C -0.056 174.891 174.900 0.079 0.000 1.041 73 G CA -0.034 45.041 45.100 -0.041 0.000 0.807 73 G HN -0.641 7.481 8.290 -0.211 0.042 0.502 74 F N -0.432 119.383 119.950 -0.224 0.000 2.521 74 F HA -0.161 4.263 4.527 -0.171 0.000 0.298 74 F C -0.536 175.106 175.800 -0.264 0.000 1.289 74 F CA -0.476 57.375 58.000 -0.249 0.000 1.315 74 F CB 1.273 40.062 39.000 -0.352 0.000 1.257 74 F HN 0.273 8.299 8.300 -0.068 0.234 0.541 75 K N -0.327 120.023 120.400 -0.084 0.000 2.729 75 K HA 0.182 4.416 4.320 -0.143 0.000 0.269 75 K C -1.392 175.149 176.600 -0.098 0.000 1.065 75 K CA -1.060 55.154 56.287 -0.122 0.000 1.000 75 K CB 1.002 33.432 32.500 -0.117 0.000 1.283 75 K HN 0.030 8.205 8.250 -0.125 0.000 0.491 76 V N -1.230 118.623 119.914 -0.103 0.000 3.563 76 V HA -0.053 4.005 4.120 -0.103 0.000 0.299 76 V C 0.469 176.530 176.094 -0.056 0.000 1.290 76 V CA -1.145 61.105 62.300 -0.083 0.000 1.201 76 V CB -0.474 31.372 31.823 0.039 0.000 1.045 76 V HN 0.250 8.347 8.190 -0.154 0.000 0.425 77 E N -2.165 118.089 120.200 0.089 0.000 2.237 77 E HA -0.569 3.849 4.350 0.044 -0.042 0.223 77 E C -0.556 176.318 176.600 0.457 0.000 1.349 77 E CA 1.080 57.647 56.400 0.278 0.000 0.715 77 E CB -2.729 27.270 29.700 0.497 0.000 1.143 77 E HN 0.398 8.612 8.360 -0.001 0.146 0.364 78 N N -3.256 115.560 118.700 0.193 0.000 2.882 78 N HA -0.423 4.373 4.740 0.094 0.001 0.281 78 N C 0.068 175.744 175.510 0.276 0.000 0.990 78 N CA 0.651 53.801 53.050 0.166 0.000 0.871 78 N CB -0.538 38.027 38.487 0.129 0.000 0.923 78 N HN -0.030 8.380 8.380 0.091 0.024 0.596 79 H N -1.311 117.841 119.070 0.135 0.000 3.211 79 H HA -0.352 4.441 4.556 0.142 -0.152 0.246 79 H C 0.618 175.996 175.328 0.083 0.000 0.802 79 H CA 1.141 57.259 56.048 0.117 0.000 1.421 79 H CB -0.567 29.252 29.762 0.096 0.000 1.432 79 H HN -0.135 8.278 8.280 0.232 0.005 0.503 80 T N 2.877 117.540 114.554 0.180 0.000 3.057 80 T HA -0.026 4.386 4.350 0.103 0.000 0.254 80 T C -1.169 173.567 174.700 0.061 0.000 1.094 80 T CA -0.248 61.911 62.100 0.099 0.000 1.088 80 T CB 1.905 70.812 68.868 0.065 0.000 0.934 80 T HN 0.798 9.024 8.240 0.170 0.117 0.497 81 A N -0.443 122.405 122.820 0.046 0.000 2.594 81 A HA 0.106 4.449 4.320 0.038 0.000 0.296 81 A C -2.676 174.916 177.584 0.013 0.000 1.061 81 A CA 0.013 52.063 52.037 0.021 0.000 0.689 81 A CB 2.049 21.041 19.000 -0.014 0.000 1.280 81 A HN -0.545 7.598 8.150 0.052 0.038 0.406 82 c N 1.491 120.114 118.600 0.038 0.000 2.547 82 c HA 0.398 4.972 4.570 0.035 0.016 0.313 82 c C -1.819 172.325 174.090 0.089 0.000 1.191 82 c CA -0.410 55.944 56.329 0.041 0.000 1.474 82 c CB 2.262 44.785 42.510 0.023 0.000 2.081 82 c HN 0.218 8.473 8.230 0.041 0.000 0.476 83 H N 0.752 119.790 119.070 -0.054 0.000 2.589 83 H HA 0.208 4.743 4.556 -0.036 0.000 0.335 83 H C -1.275 174.032 175.328 -0.036 0.000 1.019 83 H CA -2.256 53.768 56.048 -0.041 0.000 1.213 83 H CB 1.431 31.168 29.762 -0.042 0.000 1.472 83 H HN 0.040 8.400 8.280 0.133 0.000 0.508 84 c N 7.405 125.933 118.600 -0.119 0.000 2.576 84 c HA 0.234 4.871 4.570 -0.224 -0.201 0.401 84 c C -0.920 173.089 174.090 -0.136 0.000 1.314 84 c CA 0.069 56.302 56.329 -0.161 0.000 1.855 84 c CB -2.159 40.291 42.510 -0.099 0.000 2.537 84 c HN 0.790 9.003 8.230 -0.028 0.000 0.578 85 S N 7.334 122.928 115.700 -0.177 0.000 2.806 85 S HA 0.108 4.538 4.470 -0.067 0.000 0.294 85 S C -1.454 173.052 174.600 -0.157 0.000 1.239 85 S CA -0.562 57.574 58.200 -0.107 0.000 1.052 85 S CB 1.435 64.626 63.200 -0.015 0.000 1.332 85 S HN 0.989 9.081 8.310 -0.221 0.085 0.516 86 T N -0.127 114.325 114.554 -0.170 0.000 2.795 86 T HA 0.004 4.030 4.350 -0.539 0.000 0.314 86 T C -0.653 173.827 174.700 -0.367 0.000 1.069 86 T CA 1.610 63.439 62.100 -0.452 0.000 1.071 86 T CB 0.377 68.891 68.868 -0.590 0.000 0.988 86 T HN -0.002 8.184 8.240 -0.090 0.000 0.543 87 c N 0.200 118.436 118.600 -0.606 0.000 3.359 87 c HA 0.296 4.786 4.570 -0.133 0.000 0.258 87 c C -1.078 172.932 174.090 -0.134 0.000 1.840 87 c CA -1.241 54.935 56.329 -0.254 0.000 1.746 87 c CB 0.136 42.547 42.510 -0.167 0.000 3.306 87 c HN 0.108 7.628 8.230 -1.184 0.000 0.485 88 Y N -1.349 119.059 120.300 0.179 0.000 2.480 88 Y HA 0.298 4.906 4.550 0.096 0.000 0.356 88 Y C -0.897 175.168 175.900 0.276 0.000 0.922 88 Y CA -1.893 56.298 58.100 0.152 0.000 1.146 88 Y CB -1.082 37.433 38.460 0.092 0.000 1.185 88 Y HN -0.500 7.306 8.280 -0.790 0.000 0.624 89 Y N -2.722 117.678 120.300 0.165 0.000 3.518 89 Y HA 0.087 4.727 4.550 0.150 0.000 0.277 89 Y C -2.199 173.811 175.900 0.184 0.000 0.882 89 Y CA -0.142 58.059 58.100 0.167 0.000 1.268 89 Y CB -0.693 37.882 38.460 0.192 0.000 1.293 89 Y HN -0.325 8.097 8.280 0.235 0.000 0.664 90 H N 1.723 120.627 119.070 -0.277 0.000 3.016 90 H HA -0.056 4.331 4.556 -0.280 0.000 0.289 90 H C -1.809 173.426 175.328 -0.154 0.000 1.224 90 H CA 0.411 56.255 56.048 -0.340 0.000 1.485 90 H CB 1.360 30.757 29.762 -0.608 0.000 1.999 90 H HN -0.514 7.751 8.280 -0.026 0.000 0.511 91 K N 2.292 122.319 120.400 -0.621 0.000 3.553 91 K HA -0.198 3.898 4.320 -0.372 0.000 0.303 91 K C -0.803 175.657 176.600 -0.232 0.000 1.327 91 K CA 0.762 56.721 56.287 -0.546 0.000 0.983 91 K CB -0.467 31.569 32.500 -0.773 0.000 1.275 91 K HN 0.488 8.649 8.250 -0.148 0.000 0.453 92 S N 0.000 115.614 115.700 -0.143 0.000 2.498 92 S HA 0.000 4.426 4.470 -0.073 0.000 0.327 92 S CA 0.000 58.160 58.200 -0.067 0.000 1.107 92 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 92 S HN 0.000 8.148 8.310 -0.138 0.079 0.517