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 1mr6_6_A DATA FIRST_RESID 1 DATA SEQUENCE MQcKTcSFYT cPNSETcPDG KNIcVKRSWT AVRGDGPKRE IRREcAATcP DATA SEQUENCE PSKLGLTVFc cTTDNcNH 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 M HA 0.000 4.474 4.480 -0.009 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 Q N -0.744 119.048 119.800 -0.013 0.000 2.363 2 Q HA 0.250 4.589 4.340 -0.012 -0.006 0.265 2 Q C -1.205 174.784 176.000 -0.018 0.000 1.032 2 Q CA -0.536 55.259 55.803 -0.012 0.000 0.746 2 Q CB 0.892 29.625 28.738 -0.008 0.000 1.237 2 Q HN -0.055 8.207 8.270 -0.013 0.000 0.475 3 c N 2.667 121.253 118.600 -0.024 0.000 2.913 3 c HA 0.531 5.079 4.570 -0.036 0.000 0.322 3 c C -1.248 172.825 174.090 -0.029 0.000 1.292 3 c CA -3.077 53.229 56.329 -0.038 0.000 1.649 3 c CB 3.753 46.225 42.510 -0.062 0.000 2.139 3 c HN 0.204 8.421 8.230 -0.021 0.000 0.475 4 K N 0.754 121.132 120.400 -0.036 0.000 2.360 4 K HA 0.124 4.446 4.320 0.003 0.000 0.235 4 K C -1.403 175.179 176.600 -0.031 0.000 1.077 4 K CA -0.142 56.140 56.287 -0.008 0.000 1.035 4 K CB -0.270 32.255 32.500 0.042 0.000 1.623 4 K HN 0.041 8.285 8.250 -0.061 -0.031 0.462 5 T N 3.008 117.548 114.554 -0.023 0.000 3.516 5 T HA 0.264 4.595 4.350 -0.031 0.000 0.245 5 T C -0.104 174.605 174.700 0.015 0.000 1.077 5 T CA -1.379 60.709 62.100 -0.020 0.000 1.222 5 T CB -0.264 68.583 68.868 -0.034 0.000 1.045 5 T HN -0.297 7.934 8.240 -0.015 0.000 0.585 6 c N 1.543 120.162 118.600 0.031 0.000 9.089 6 c HA -0.018 4.576 4.570 0.040 0.000 0.265 6 c C 0.144 174.283 174.090 0.081 0.000 1.257 6 c CA 0.518 56.879 56.329 0.053 0.000 2.085 6 c CB -0.125 42.423 42.510 0.064 0.000 1.589 6 c HN 0.201 8.449 8.230 0.029 0.000 0.185 7 S N -2.372 113.407 115.700 0.130 0.000 2.501 7 S HA 0.082 4.630 4.470 0.129 0.000 0.250 7 S C 0.089 174.826 174.600 0.228 0.000 0.959 7 S CA 0.606 58.904 58.200 0.163 0.000 1.250 7 S CB 0.992 64.292 63.200 0.167 0.000 0.933 7 S HN -0.103 8.299 8.310 0.154 0.000 0.420 8 F N 3.130 123.110 119.950 0.050 0.000 2.460 8 F HA -0.246 4.327 4.527 0.076 0.000 0.292 8 F C 1.119 176.968 175.800 0.081 0.000 1.280 8 F CA 1.127 59.169 58.000 0.070 0.000 1.306 8 F CB 0.288 39.329 39.000 0.068 0.000 1.316 8 F HN -0.025 8.508 8.300 0.388 0.000 0.523 9 Y N -0.536 119.714 120.300 -0.083 0.000 2.395 9 Y HA -0.179 4.308 4.550 -0.105 0.000 0.293 9 Y C -0.611 175.324 175.900 0.059 0.000 1.123 9 Y CA 2.398 60.452 58.100 -0.077 0.000 1.227 9 Y CB 0.682 39.043 38.460 -0.164 0.000 1.012 9 Y HN 0.166 8.381 8.280 -0.109 0.000 0.552 10 T N -3.978 110.612 114.554 0.060 0.000 2.889 10 T HA 0.128 4.681 4.350 -0.122 -0.277 0.315 10 T C -1.871 172.918 174.700 0.148 0.000 1.291 10 T CA -1.578 60.522 62.100 -0.001 0.000 1.028 10 T CB 1.805 70.695 68.868 0.038 0.000 1.235 10 T HN -0.738 7.682 8.240 0.333 0.020 0.491 11 c N 5.395 124.071 118.600 0.127 0.000 2.505 11 c HA 0.427 5.047 4.570 0.083 0.000 0.342 11 c C -1.141 172.982 174.090 0.056 0.000 1.121 11 c CA -2.558 53.826 56.329 0.092 0.000 1.306 11 c CB 1.098 43.653 42.510 0.074 0.000 1.897 11 c HN 0.674 8.996 8.230 0.153 0.000 0.446 12 P HA -0.041 4.315 4.420 -0.106 0.000 0.227 12 P C -0.958 176.314 177.300 -0.047 0.000 1.161 12 P CA 0.812 63.885 63.100 -0.045 0.000 0.788 12 P CB 0.447 32.130 31.700 -0.028 0.000 0.822 13 N N -0.212 118.475 118.700 -0.022 0.000 2.295 13 N HA -0.025 4.699 4.740 -0.028 0.000 0.273 13 N C -0.682 174.819 175.510 -0.015 0.000 1.318 13 N CA 0.221 53.258 53.050 -0.021 0.000 0.935 13 N CB 0.529 39.005 38.487 -0.017 0.000 1.061 13 N HN -0.349 7.991 8.380 -0.010 0.034 0.462 14 S N -1.391 114.305 115.700 -0.008 0.000 2.671 14 S HA 0.137 4.610 4.470 0.006 0.000 0.277 14 S C -1.603 172.997 174.600 0.000 0.000 1.165 14 S CA -0.579 57.620 58.200 -0.002 0.000 0.822 14 S CB 2.791 65.987 63.200 -0.007 0.000 1.150 14 S HN -0.104 8.200 8.310 -0.010 0.000 0.479 15 E N 1.588 121.788 120.200 0.001 0.000 2.646 15 E HA 0.135 4.483 4.350 -0.002 0.000 0.336 15 E C -1.645 174.952 176.600 -0.005 0.000 1.027 15 E CA 0.082 56.482 56.400 -0.001 0.000 0.765 15 E CB 2.272 31.973 29.700 0.002 0.000 1.545 15 E HN 0.211 8.700 8.360 0.001 -0.128 0.382 16 T N 5.189 119.740 114.554 -0.005 0.000 2.848 16 T HA -0.100 4.246 4.350 -0.008 0.000 0.283 16 T C -0.162 174.534 174.700 -0.007 0.000 0.919 16 T CA 1.380 63.476 62.100 -0.007 0.000 1.071 16 T CB -0.567 68.297 68.868 -0.006 0.000 0.912 16 T HN -0.082 8.156 8.240 -0.005 0.000 0.570 17 c N 6.535 125.129 118.600 -0.010 0.000 2.812 17 c HA -0.157 4.506 4.570 -0.007 -0.097 0.395 17 c C -0.550 173.536 174.090 -0.007 0.000 1.256 17 c CA -1.423 54.901 56.329 -0.009 0.000 1.962 17 c CB -1.691 40.811 42.510 -0.013 0.000 2.701 17 c HN -0.131 8.176 8.230 -0.012 -0.085 0.702 18 P HA -0.003 4.415 4.420 -0.004 0.000 0.286 18 P C -0.739 176.557 177.300 -0.005 0.000 1.293 18 P CA -0.765 62.332 63.100 -0.005 0.000 0.770 18 P CB 0.680 32.378 31.700 -0.004 0.000 1.206 19 D N -1.493 118.904 120.400 -0.005 0.000 2.663 19 D HA -0.041 4.596 4.640 -0.005 0.000 0.243 19 D C -0.483 175.814 176.300 -0.005 0.000 1.218 19 D CA 1.288 55.285 54.000 -0.005 0.000 0.846 19 D CB -1.215 39.583 40.800 -0.004 0.000 1.014 19 D HN 0.221 8.588 8.370 -0.004 0.000 0.476 20 G N -1.772 107.025 108.800 -0.005 0.000 2.633 20 G HA2 -0.039 3.918 3.960 -0.005 0.000 0.198 20 G HA3 -0.039 3.918 3.960 -0.004 0.000 0.198 20 G C -0.244 174.652 174.900 -0.007 0.000 1.198 20 G CA 0.300 45.397 45.100 -0.005 0.000 0.685 20 G HN -0.262 7.906 8.290 -0.006 0.119 0.868 21 K N -0.391 120.004 120.400 -0.008 0.000 2.583 21 K HA -0.009 4.304 4.320 -0.010 0.000 0.266 21 K C -0.713 175.880 176.600 -0.012 0.000 1.037 21 K CA -0.413 55.867 56.287 -0.011 0.000 0.996 21 K CB 0.966 33.459 32.500 -0.013 0.000 1.307 21 K HN -0.580 7.665 8.250 -0.008 0.000 0.502 22 N N -3.317 115.373 118.700 -0.017 0.000 1.975 22 N HA 0.132 4.863 4.740 -0.016 0.000 0.220 22 N C -1.793 173.702 175.510 -0.025 0.000 1.413 22 N CA 0.207 53.247 53.050 -0.018 0.000 0.722 22 N CB 3.479 41.958 38.487 -0.013 0.000 1.151 22 N HN -0.292 8.076 8.380 -0.019 0.000 0.557 23 I N -3.705 116.844 120.570 -0.034 0.000 3.176 23 I HA 0.265 4.402 4.170 -0.054 0.000 0.311 23 I C -2.409 173.665 176.117 -0.072 0.000 1.373 23 I CA -1.304 59.964 61.300 -0.052 0.000 0.938 23 I CB 4.479 42.451 38.000 -0.048 0.000 1.322 23 I HN -0.130 8.061 8.210 -0.031 0.000 0.499 24 c N 1.743 120.273 118.600 -0.116 0.000 2.391 24 c HA 0.502 5.006 4.570 -0.111 0.000 0.339 24 c C -1.519 172.461 174.090 -0.183 0.000 1.205 24 c CA -1.451 54.784 56.329 -0.157 0.000 1.937 24 c CB 1.634 44.004 42.510 -0.233 0.000 2.341 24 c HN 0.046 8.199 8.230 -0.129 0.000 0.516 25 V N 0.375 120.202 119.914 -0.145 0.000 2.663 25 V HA 0.470 4.653 4.120 -0.150 -0.153 0.286 25 V C -2.640 173.424 176.094 -0.049 0.000 1.085 25 V CA -0.779 61.459 62.300 -0.104 0.000 0.916 25 V CB 2.456 34.251 31.823 -0.046 0.000 1.039 25 V HN 0.077 8.198 8.190 -0.115 0.000 0.453 26 K N 5.154 125.534 120.400 -0.033 0.000 2.207 26 K HA 0.733 5.207 4.320 0.058 -0.119 0.255 26 K C -0.671 176.009 176.600 0.133 0.000 0.941 26 K CA -2.044 54.275 56.287 0.054 0.000 0.825 26 K CB 2.779 35.307 32.500 0.047 0.000 1.119 26 K HN -0.179 8.025 8.250 -0.077 0.000 0.430 27 R N 1.635 122.252 120.500 0.195 0.000 2.637 27 R HA 1.004 5.778 4.340 0.221 -0.301 0.291 27 R C -0.911 175.639 176.300 0.417 0.000 0.963 27 R CA -2.161 54.106 56.100 0.279 0.000 0.901 27 R CB 3.515 33.968 30.300 0.255 0.000 1.160 27 R HN 0.369 8.762 8.270 0.205 0.000 0.457 28 S N -0.106 115.828 115.700 0.390 0.000 2.595 28 S HA 0.568 5.124 4.470 -0.117 -0.157 0.281 28 S C -1.588 173.267 174.600 0.425 0.000 1.117 28 S CA -1.204 57.119 58.200 0.205 0.000 0.873 28 S CB 3.637 66.855 63.200 0.031 0.000 1.108 28 S HN -0.180 8.324 8.310 0.324 0.000 0.477 29 W N -2.859 118.457 121.300 0.027 0.000 3.363 29 W HA 0.338 5.006 4.660 0.014 0.000 0.306 29 W C -1.992 174.530 176.519 0.004 0.000 1.253 29 W CA -0.407 56.946 57.345 0.013 0.000 1.195 29 W CB 1.926 31.392 29.460 0.010 0.000 1.366 29 W HN -0.148 7.591 8.180 -0.735 0.000 0.551 30 T N 1.426 116.065 114.554 0.140 0.000 2.913 30 T HA 0.265 4.689 4.350 -0.061 -0.110 0.297 30 T C -0.116 174.658 174.700 0.123 0.000 1.029 30 T CA -1.426 60.698 62.100 0.041 0.000 1.104 30 T CB -0.038 68.855 68.868 0.041 0.000 0.964 30 T HN 0.103 8.463 8.240 0.200 0.000 0.532 31 A N 3.643 126.496 122.820 0.055 0.000 2.586 31 A HA 0.039 4.421 4.320 0.104 0.000 0.298 31 A C -3.014 174.593 177.584 0.038 0.000 1.013 31 A CA 0.425 52.525 52.037 0.104 0.000 0.707 31 A CB 1.950 21.102 19.000 0.254 0.000 1.276 31 A HN 0.180 8.234 8.150 -0.015 0.087 0.414 32 V N 0.830 120.768 119.914 0.039 0.000 2.577 32 V HA 0.325 4.447 4.120 0.003 0.000 0.294 32 V C -1.363 174.745 176.094 0.022 0.000 1.052 32 V CA -0.590 61.719 62.300 0.015 0.000 0.891 32 V CB 1.300 33.124 31.823 0.001 0.000 1.017 32 V HN 0.210 8.432 8.190 0.053 0.000 0.436 33 R N 8.927 129.440 120.500 0.022 0.000 2.055 33 R HA 0.303 4.657 4.340 0.022 0.000 0.190 33 R C -0.036 176.271 176.300 0.013 0.000 1.443 33 R CA 0.351 56.465 56.100 0.022 0.000 1.188 33 R CB 0.626 30.945 30.300 0.032 0.000 1.068 33 R HN 0.578 8.859 8.270 0.019 0.000 0.475 34 G N -1.903 106.903 108.800 0.010 0.000 2.371 34 G HA2 -0.082 3.880 3.960 0.003 0.000 0.205 34 G HA3 -0.082 3.883 3.960 0.008 0.000 0.205 34 G C -0.245 174.655 174.900 0.000 0.000 1.486 34 G CA 0.394 45.497 45.100 0.005 0.000 0.553 34 G HN -0.050 8.247 8.290 0.013 0.000 1.124 35 D N -0.704 119.697 120.400 0.001 0.000 2.520 35 D HA 0.181 4.815 4.640 -0.011 0.000 0.223 35 D C 0.375 176.664 176.300 -0.019 0.000 1.186 35 D CA -0.362 53.634 54.000 -0.007 0.000 0.821 35 D CB 1.542 42.343 40.800 0.001 0.000 1.072 35 D HN 0.030 8.404 8.370 0.007 0.000 0.518 36 G N 1.511 110.302 108.800 -0.015 0.000 2.444 36 G HA2 0.085 4.018 3.960 -0.046 0.000 0.268 36 G HA3 0.085 4.040 3.960 -0.009 0.000 0.268 36 G C -1.460 173.403 174.900 -0.063 0.000 1.203 36 G CA -1.192 43.888 45.100 -0.032 0.000 0.835 36 G HN -0.269 8.020 8.290 -0.002 0.000 0.543 37 P HA 0.203 4.555 4.420 -0.114 0.000 0.318 37 P C -0.333 176.883 177.300 -0.140 0.000 1.309 37 P CA -1.035 61.981 63.100 -0.140 0.000 0.736 37 P CB 1.247 32.823 31.700 -0.207 0.000 1.440 38 K N -2.490 117.814 120.400 -0.160 0.000 2.019 38 K HA -0.114 4.281 4.320 -0.093 -0.130 0.209 38 K C 1.541 178.022 176.600 -0.198 0.000 1.032 38 K CA 1.733 57.939 56.287 -0.136 0.000 0.947 38 K CB 0.308 32.738 32.500 -0.116 0.000 0.757 38 K HN -0.083 8.060 8.250 -0.178 0.000 0.444 39 R N 0.623 120.976 120.500 -0.245 0.000 2.296 39 R HA 0.083 4.389 4.340 -0.336 -0.167 0.327 39 R C -0.715 175.279 176.300 -0.509 0.000 1.137 39 R CA -0.874 55.032 56.100 -0.324 0.000 1.020 39 R CB 0.301 30.487 30.300 -0.191 0.000 1.110 39 R HN -0.271 7.862 8.270 -0.228 0.000 0.499 40 E N 5.690 125.354 120.200 -0.894 0.000 2.130 40 E HA 0.180 4.163 4.350 -0.610 0.000 0.284 40 E C -1.460 174.091 176.600 -1.749 0.000 1.018 40 E CA -1.953 53.825 56.400 -1.037 0.000 0.817 40 E CB 0.482 29.702 29.700 -0.800 0.000 1.078 40 E HN 0.212 7.949 8.360 -1.039 0.000 0.396 41 I N 3.259 123.341 120.570 -0.813 0.000 2.693 41 I HA 0.697 4.502 4.170 -0.761 -0.092 0.303 41 I C -1.959 174.139 176.117 -0.031 0.000 1.025 41 I CA -2.450 58.572 61.300 -0.465 0.000 1.086 41 I CB 3.789 41.728 38.000 -0.100 0.000 1.268 41 I HN 0.117 8.074 8.210 -0.422 0.000 0.440 42 R N 3.551 124.220 120.500 0.282 0.000 2.939 42 R HA 0.512 5.122 4.340 0.174 -0.166 0.254 42 R C -1.996 174.399 176.300 0.159 0.000 1.123 42 R CA -2.188 54.059 56.100 0.244 0.000 1.020 42 R CB 3.947 34.445 30.300 0.330 0.000 1.206 42 R HN 0.511 9.065 8.270 0.473 0.000 0.491 43 R N -0.964 119.602 120.500 0.110 0.000 2.536 43 R HA 0.552 5.074 4.340 0.058 -0.146 0.269 43 R C -2.157 174.168 176.300 0.041 0.000 1.113 43 R CA -1.005 55.130 56.100 0.059 0.000 0.948 43 R CB 2.251 32.566 30.300 0.026 0.000 1.237 43 R HN 0.327 8.666 8.270 0.115 0.000 0.441 44 E N 1.740 121.952 120.200 0.021 0.000 2.423 44 E HA 0.427 4.787 4.350 0.016 0.000 0.269 44 E C -2.287 174.307 176.600 -0.011 0.000 0.948 44 E CA -1.748 54.658 56.400 0.011 0.000 0.802 44 E CB 4.836 34.546 29.700 0.016 0.000 1.339 44 E HN -0.278 8.090 8.360 0.015 0.000 0.445 45 c N 0.520 119.113 118.600 -0.012 0.000 2.350 45 c HA 0.673 5.335 4.570 -0.037 -0.114 0.348 45 c C -1.038 173.040 174.090 -0.020 0.000 1.260 45 c CA -1.177 55.138 56.329 -0.023 0.000 1.966 45 c CB 0.164 42.663 42.510 -0.019 0.000 2.380 45 c HN 0.364 8.591 8.230 -0.004 0.000 0.535 46 A N 4.912 127.716 122.820 -0.027 0.000 2.583 46 A HA 0.380 4.691 4.320 -0.015 0.000 0.299 46 A C -3.021 174.549 177.584 -0.023 0.000 1.258 46 A CA -0.430 51.595 52.037 -0.020 0.000 0.682 46 A CB 2.960 21.950 19.000 -0.018 0.000 1.332 46 A HN 0.526 8.547 8.150 -0.038 0.107 0.485 47 A N -3.929 118.880 122.820 -0.017 0.000 2.705 47 A HA 0.185 4.493 4.320 -0.020 0.000 0.294 47 A C -1.848 175.728 177.584 -0.013 0.000 1.039 47 A CA -0.110 51.917 52.037 -0.016 0.000 1.005 47 A CB -0.644 18.349 19.000 -0.011 0.000 1.192 47 A HN 0.285 8.426 8.150 -0.014 0.000 0.513 48 T N -2.334 112.211 114.554 -0.015 0.000 2.591 48 T HA 0.256 4.602 4.350 -0.005 0.000 0.274 48 T C -1.608 173.087 174.700 -0.009 0.000 0.945 48 T CA -1.953 60.142 62.100 -0.008 0.000 1.087 48 T CB 2.010 70.876 68.868 -0.004 0.000 1.416 48 T HN -0.639 7.529 8.240 -0.021 0.059 0.514 49 c N 0.110 118.711 118.600 0.002 0.000 2.993 49 c HA 0.230 4.804 4.570 0.008 0.000 0.298 49 c C -2.272 171.833 174.090 0.025 0.000 0.906 49 c CA -1.054 55.283 56.329 0.013 0.000 1.090 49 c CB -0.587 41.934 42.510 0.019 0.000 1.656 49 c HN 0.060 8.293 8.230 0.005 0.000 0.648 50 P HA 0.389 4.822 4.420 0.022 0.000 0.279 50 P C -1.811 175.514 177.300 0.041 0.000 1.239 50 P CA -1.500 61.616 63.100 0.027 0.000 0.789 50 P CB 0.639 32.352 31.700 0.022 0.000 0.933 51 P HA -0.006 4.444 4.420 0.050 0.000 0.216 51 P C -0.495 176.830 177.300 0.042 0.000 1.154 51 P CA 0.870 63.994 63.100 0.041 0.000 0.857 51 P CB 0.722 32.440 31.700 0.030 0.000 0.787 52 S N -5.528 110.191 115.700 0.032 0.000 2.547 52 S HA 0.342 4.998 4.470 0.040 -0.162 0.270 52 S C -1.032 173.579 174.600 0.019 0.000 1.150 52 S CA -1.150 57.069 58.200 0.030 0.000 0.850 52 S CB 2.997 66.213 63.200 0.027 0.000 1.118 52 S HN -0.525 7.801 8.310 0.026 0.000 0.461 53 K N 1.279 121.687 120.400 0.013 0.000 2.644 53 K HA 0.251 4.572 4.320 0.001 0.000 0.231 53 K C -0.134 176.459 176.600 -0.010 0.000 1.493 53 K CA 0.715 57.002 56.287 -0.000 0.000 0.836 53 K CB 0.797 33.294 32.500 -0.005 0.000 1.853 53 K HN 0.426 8.686 8.250 0.016 0.000 0.390 54 L N -2.505 118.704 121.223 -0.022 0.000 2.189 54 L HA 0.343 4.665 4.340 -0.030 0.000 0.199 54 L C 0.638 177.493 176.870 -0.026 0.000 1.074 54 L CA 2.498 57.317 54.840 -0.035 0.000 0.783 54 L CB 0.221 42.239 42.059 -0.067 0.000 0.955 54 L HN 0.111 8.326 8.230 -0.024 0.000 0.460 55 G N -3.081 105.707 108.800 -0.020 0.000 5.005 55 G HA2 -0.033 3.936 3.960 0.015 0.000 0.222 55 G HA3 -0.033 3.925 3.960 -0.004 0.000 0.222 55 G C -2.030 172.893 174.900 0.039 0.000 1.437 55 G CA 0.108 45.211 45.100 0.005 0.000 0.894 55 G HN -0.373 7.901 8.290 -0.027 0.000 0.394 56 L N -1.317 119.935 121.223 0.047 0.000 2.303 56 L HA 0.512 5.067 4.340 0.181 -0.107 0.266 56 L C -1.501 175.439 176.870 0.116 0.000 1.011 56 L CA -1.751 53.160 54.840 0.118 0.000 0.818 56 L CB 3.553 45.675 42.059 0.106 0.000 1.326 56 L HN -0.558 7.688 8.230 0.026 0.000 0.435 57 T N 4.011 118.657 114.554 0.153 0.000 2.758 57 T HA 0.281 4.687 4.350 0.094 0.000 0.285 57 T C -0.253 174.530 174.700 0.139 0.000 0.981 57 T CA -0.157 62.015 62.100 0.120 0.000 0.965 57 T CB 0.540 69.470 68.868 0.104 0.000 0.927 57 T HN -0.210 8.157 8.240 0.212 0.000 0.448 58 V N 7.386 127.374 119.914 0.123 0.000 2.863 58 V HA 0.818 5.299 4.120 0.140 -0.276 0.307 58 V C -0.668 175.557 176.094 0.218 0.000 1.061 58 V CA -1.010 61.372 62.300 0.137 0.000 1.024 58 V CB 1.594 33.470 31.823 0.089 0.000 1.049 58 V HN -0.261 7.989 8.190 0.100 0.000 0.471 59 F N 5.047 125.003 119.950 0.010 0.000 3.051 59 F HA 0.242 4.765 4.527 -0.006 0.000 0.363 59 F C -2.409 173.384 175.800 -0.012 0.000 1.257 59 F CA -1.830 56.166 58.000 -0.008 0.000 1.126 59 F CB 1.986 40.970 39.000 -0.026 0.000 1.476 59 F HN -0.398 8.061 8.300 0.144 -0.072 0.576 60 c N 1.818 120.302 118.600 -0.194 0.000 2.451 60 c HA 0.892 5.254 4.570 -0.472 -0.075 0.391 60 c C -1.349 172.485 174.090 -0.428 0.000 1.286 60 c CA -2.894 53.214 56.329 -0.369 0.000 1.935 60 c CB 2.294 44.731 42.510 -0.121 0.000 2.188 60 c HN 0.185 8.494 8.230 0.131 0.000 0.523 61 c N 1.293 119.718 118.600 -0.292 0.000 3.285 61 c HA 0.218 4.752 4.570 -0.059 0.000 0.325 61 c C -1.724 172.314 174.090 -0.086 0.000 1.304 61 c CA 0.126 56.360 56.329 -0.158 0.000 1.319 61 c CB 3.607 45.994 42.510 -0.205 0.000 1.640 61 c HN 0.260 8.342 8.230 -0.246 0.000 0.477 62 T N 1.382 115.916 114.554 -0.034 0.000 3.466 62 T HA 0.306 4.636 4.350 -0.033 0.000 0.297 62 T C -1.702 172.992 174.700 -0.009 0.000 1.640 62 T CA -0.645 61.442 62.100 -0.022 0.000 1.631 62 T CB -1.044 67.819 68.868 -0.010 0.000 0.928 62 T HN 0.277 8.510 8.240 -0.011 0.000 0.688 63 T N 1.806 116.353 114.554 -0.012 0.000 2.886 63 T HA 0.159 4.510 4.350 0.002 0.000 0.330 63 T C -2.016 172.683 174.700 -0.001 0.000 1.488 63 T CA -1.715 60.385 62.100 0.001 0.000 1.054 63 T CB 3.278 72.155 68.868 0.015 0.000 1.348 63 T HN -1.012 7.213 8.240 -0.025 0.000 0.489 64 D N 0.585 120.986 120.400 0.002 0.000 2.662 64 D HA -0.494 4.247 4.640 -0.003 -0.103 0.233 64 D C -0.479 175.824 176.300 0.005 0.000 1.129 64 D CA 1.159 55.160 54.000 0.001 0.000 0.851 64 D CB -0.340 40.461 40.800 0.002 0.000 1.152 64 D HN 0.031 8.403 8.370 0.004 0.000 0.507 65 N N -2.570 116.131 118.700 0.001 0.000 2.580 65 N HA -0.592 4.092 4.740 0.002 0.057 0.301 65 N C -1.592 173.937 175.510 0.032 0.000 1.276 65 N CA 1.320 54.376 53.050 0.010 0.000 0.711 65 N CB -1.241 37.252 38.487 0.010 0.000 0.978 65 N HN 0.066 8.322 8.380 -0.004 0.122 0.538 66 c N 2.309 120.919 118.600 0.018 0.000 3.078 66 c HA 0.134 4.778 4.570 0.123 0.000 0.320 66 c C -2.065 172.001 174.090 -0.040 0.000 1.039 66 c CA -0.948 55.406 56.329 0.042 0.000 1.386 66 c CB -0.601 41.922 42.510 0.022 0.000 1.836 66 c HN 0.227 8.536 8.230 -0.015 -0.088 0.514 67 N N 3.834 122.540 118.700 0.010 0.000 3.759 67 N HA 0.053 4.707 4.740 -0.144 0.000 0.118 67 N C -2.075 173.397 175.510 -0.063 0.000 0.888 67 N CA 0.230 53.194 53.050 -0.144 0.000 3.195 67 N CB 0.849 39.147 38.487 -0.316 0.000 1.225 67 N HN 0.170 8.650 8.380 0.167 0.000 0.809 68 H N 0.000 119.077 119.070 0.012 0.000 0.000 68 H HA 0.000 4.536 4.556 -0.033 0.000 0.000 68 H CA 0.000 56.036 56.048 -0.020 0.000 0.000 68 H CB 0.000 29.758 29.762 -0.007 0.000 0.000 68 H HN 0.000 8.345 8.280 0.109 0.000 0.000