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 1x6g_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRMP TRRWAPGTQC ITKCEHTRPK PGELAFRKGD VVTILEACEN DATA SEQUENCE KSWYRVKHHT SGQEGLLAAG ALRERSGPSS G 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 3.966 3.960 0.010 0.000 0.244 1 G C 0.000 174.905 174.900 0.008 0.000 0.946 1 G CA 0.000 45.105 45.100 0.009 0.000 0.502 2 S N 0.492 116.198 115.700 0.009 0.000 2.566 2 S HA 0.607 5.082 4.470 0.008 0.000 0.273 2 S C -1.136 173.470 174.600 0.010 0.000 1.157 2 S CA -0.482 57.723 58.200 0.008 0.000 0.938 2 S CB 1.702 64.906 63.200 0.007 0.000 1.087 2 S HN 0.339 8.654 8.310 0.010 0.000 0.474 3 S N 2.553 118.259 115.700 0.010 0.000 2.607 3 S HA 0.266 4.743 4.470 0.012 0.000 0.303 3 S C -0.321 174.285 174.600 0.010 0.000 1.086 3 S CA -0.290 57.916 58.200 0.011 0.000 0.995 3 S CB 1.282 64.490 63.200 0.014 0.000 1.084 3 S HN 0.301 8.617 8.310 0.010 0.000 0.507 4 G N 1.689 110.495 108.800 0.010 0.000 2.530 4 G HA2 0.083 4.047 3.960 0.007 0.000 0.313 4 G HA3 0.083 4.048 3.960 0.008 0.000 0.313 4 G C -0.742 174.163 174.900 0.009 0.000 0.971 4 G CA -0.137 44.968 45.100 0.008 0.000 1.237 4 G HN 0.121 8.418 8.290 0.011 0.000 0.446 5 S N 3.222 118.927 115.700 0.008 0.000 2.667 5 S HA 0.280 4.755 4.470 0.008 0.000 0.304 5 S C -0.421 174.182 174.600 0.006 0.000 1.135 5 S CA -0.493 57.712 58.200 0.007 0.000 1.125 5 S CB 0.335 63.539 63.200 0.008 0.000 0.996 5 S HN 0.135 8.449 8.310 0.007 0.000 0.474 6 S N 5.660 121.364 115.700 0.005 0.000 2.433 6 S HA 0.038 4.511 4.470 0.004 0.000 0.216 6 S C -0.023 174.579 174.600 0.004 0.000 1.031 6 S CA 0.997 59.200 58.200 0.004 0.000 0.931 6 S CB 0.488 63.690 63.200 0.003 0.000 0.875 6 S HN 0.568 8.881 8.310 0.006 0.000 0.553 7 G N 0.351 109.154 108.800 0.004 0.000 2.861 7 G HA2 0.151 4.114 3.960 0.004 0.000 0.160 7 G HA3 0.151 4.113 3.960 0.003 0.000 0.160 7 G C -1.090 173.812 174.900 0.004 0.000 1.570 7 G CA -0.002 45.100 45.100 0.004 0.000 0.925 7 G HN -0.063 8.229 8.290 0.004 0.000 0.754 8 R N -1.162 119.340 120.500 0.004 0.000 2.725 8 R HA 0.276 4.620 4.340 0.005 0.000 0.277 8 R C -1.428 174.874 176.300 0.003 0.000 0.987 8 R CA -0.120 55.982 56.100 0.004 0.000 0.901 8 R CB 0.984 31.286 30.300 0.003 0.000 1.207 8 R HN -0.180 8.092 8.270 0.003 0.000 0.463 9 M N 2.525 122.128 119.600 0.004 0.000 2.531 9 M HA 0.474 4.955 4.480 0.002 0.000 0.286 9 M C -2.101 174.201 176.300 0.003 0.000 1.232 9 M CA -1.932 53.370 55.300 0.003 0.000 0.877 9 M CB 2.292 34.895 32.600 0.005 0.000 1.726 9 M HN 0.430 8.723 8.290 0.006 0.000 0.463 10 P HA 0.417 4.836 4.420 -0.002 0.000 0.276 10 P C -2.003 175.296 177.300 -0.002 0.000 1.261 10 P CA -0.104 62.994 63.100 -0.003 0.000 0.800 10 P CB 0.926 32.621 31.700 -0.007 0.000 1.066 11 T N -1.774 112.777 114.554 -0.005 0.000 2.900 11 T HA 0.312 4.660 4.350 -0.003 0.000 0.295 11 T C -0.661 174.023 174.700 -0.026 0.000 1.044 11 T CA -0.803 61.294 62.100 -0.006 0.000 0.995 11 T CB 1.632 70.504 68.868 0.007 0.000 1.072 11 T HN -0.078 8.157 8.240 -0.007 0.000 0.473 12 R N 2.347 122.821 120.500 -0.044 0.000 3.969 12 R HA 0.147 4.437 4.340 -0.082 0.000 0.120 12 R C -0.009 176.189 176.300 -0.170 0.000 0.681 12 R CA -0.013 56.033 56.100 -0.090 0.000 1.259 12 R CB 1.181 31.430 30.300 -0.084 0.000 1.619 12 R HN 0.312 8.562 8.270 -0.033 0.000 0.452 13 R N -0.188 120.226 120.500 -0.142 0.000 2.738 13 R HA 0.072 4.130 4.340 -0.470 0.000 0.275 13 R C -0.240 175.977 176.300 -0.139 0.000 1.121 13 R CA -0.656 55.312 56.100 -0.221 0.000 1.207 13 R CB 0.101 30.407 30.300 0.010 0.000 1.141 13 R HN -0.191 8.035 8.270 -0.073 0.000 0.571 14 W N -1.745 119.534 121.300 -0.034 0.000 2.161 14 W HA -0.009 4.617 4.660 -0.058 0.000 0.344 14 W C -0.814 175.711 176.519 0.010 0.000 1.262 14 W CA -0.191 57.110 57.345 -0.073 0.000 1.270 14 W CB -0.108 29.229 29.460 -0.206 0.000 1.126 14 W HN 0.206 8.214 8.180 -0.286 0.000 0.598 15 A N 0.423 123.385 122.820 0.236 0.000 2.282 15 A HA 0.530 4.951 4.320 0.169 0.000 0.324 15 A C -2.763 174.897 177.584 0.126 0.000 1.119 15 A CA -2.305 49.826 52.037 0.156 0.000 0.880 15 A CB 0.927 19.990 19.000 0.105 0.000 1.294 15 A HN 0.213 8.503 8.150 0.234 0.000 0.493 16 P HA -0.030 4.594 4.420 0.084 -0.154 0.276 16 P C -0.356 176.969 177.300 0.042 0.000 1.264 16 P CA 0.056 63.202 63.100 0.076 0.000 0.769 16 P CB -0.882 30.862 31.700 0.074 0.000 0.840 17 G N 4.404 113.216 108.800 0.019 0.000 2.227 17 G HA2 -0.225 3.732 3.960 -0.005 0.000 0.168 17 G HA3 -0.225 3.738 3.960 0.004 0.000 0.168 17 G C -0.629 174.248 174.900 -0.038 0.000 1.006 17 G CA -0.213 44.885 45.100 -0.004 0.000 0.684 17 G HN -0.097 8.202 8.290 0.015 0.000 0.489 18 T N 4.295 118.817 114.554 -0.053 0.000 2.817 18 T HA -0.022 4.264 4.350 -0.107 0.000 0.293 18 T C -0.738 173.834 174.700 -0.214 0.000 0.964 18 T CA 0.645 62.670 62.100 -0.123 0.000 1.085 18 T CB 0.926 69.729 68.868 -0.108 0.000 0.921 18 T HN -0.618 7.607 8.240 -0.025 0.000 0.502 19 Q N 6.372 126.031 119.800 -0.234 0.000 2.307 19 Q HA 0.490 4.942 4.340 -0.238 -0.255 0.259 19 Q C -0.124 175.634 176.000 -0.404 0.000 0.998 19 Q CA 0.167 55.810 55.803 -0.267 0.000 0.923 19 Q CB 0.926 29.537 28.738 -0.212 0.000 1.196 19 Q HN 0.385 8.536 8.270 -0.198 0.000 0.416 20 C N 3.913 122.943 119.300 -0.451 0.000 2.454 20 C HA 0.691 4.832 4.460 -0.723 -0.115 0.336 20 C C -1.343 173.403 174.990 -0.407 0.000 1.189 20 C CA -1.810 56.847 59.018 -0.601 0.000 1.877 20 C CB 2.800 30.070 27.740 -0.784 0.000 2.348 20 C HN 0.403 8.413 8.230 -0.367 0.000 0.508 21 I N 0.615 120.964 120.570 -0.369 0.000 2.693 21 I HA 0.987 5.300 4.170 -0.230 -0.281 0.303 21 I C 0.341 176.337 176.117 -0.202 0.000 1.025 21 I CA -3.455 57.702 61.300 -0.239 0.000 1.086 21 I CB 2.678 40.575 38.000 -0.171 0.000 1.268 21 I HN 0.928 8.767 8.210 -0.426 0.115 0.440 22 T N 0.395 114.868 114.554 -0.136 0.000 2.897 22 T HA 0.372 4.826 4.350 -0.142 -0.189 0.294 22 T C 1.234 175.951 174.700 0.028 0.000 1.004 22 T CA -0.709 61.355 62.100 -0.060 0.000 1.106 22 T CB 1.129 70.045 68.868 0.080 0.000 0.949 22 T HN 0.037 8.214 8.240 -0.104 0.000 0.520 23 K N 1.877 122.307 120.400 0.050 0.000 2.186 23 K HA -0.035 4.302 4.320 0.027 0.000 0.202 23 K C -0.532 176.115 176.600 0.078 0.000 1.052 23 K CA 2.910 59.226 56.287 0.048 0.000 0.965 23 K CB 0.624 33.143 32.500 0.032 0.000 0.746 23 K HN 0.266 8.545 8.250 0.048 0.000 0.457 24 C N -5.898 113.485 119.300 0.139 0.000 3.259 24 C HA 0.243 4.757 4.460 0.089 0.000 0.328 24 C C -1.306 173.795 174.990 0.184 0.000 1.425 24 C CA -2.584 56.507 59.018 0.122 0.000 1.465 24 C CB 3.788 31.572 27.740 0.073 0.000 1.890 24 C HN -0.132 8.222 8.230 0.207 0.000 0.450 25 E N -0.961 119.290 120.200 0.086 0.000 2.191 25 E HA -0.038 4.302 4.350 0.077 0.056 0.278 25 E C -2.060 174.480 176.600 -0.101 0.000 0.972 25 E CA -0.562 55.849 56.400 0.018 0.000 0.804 25 E CB 1.115 30.832 29.700 0.029 0.000 1.110 25 E HN 0.140 8.537 8.360 0.062 0.000 0.394 26 H N 5.019 123.724 119.070 -0.608 0.000 2.860 26 H HA 0.319 4.658 4.556 -0.362 0.000 0.312 26 H C -0.279 174.802 175.328 -0.411 0.000 0.995 26 H CA -0.582 55.080 56.048 -0.643 0.000 1.311 26 H CB 1.523 30.587 29.762 -1.163 0.000 1.478 26 H HN 1.072 8.873 8.280 -0.582 0.130 0.508 27 T N 2.783 117.152 114.554 -0.308 0.000 3.044 27 T HA 0.060 4.298 4.350 -0.186 0.000 0.255 27 T C 0.322 174.855 174.700 -0.279 0.000 1.073 27 T CA 1.101 63.063 62.100 -0.228 0.000 1.125 27 T CB 0.620 69.407 68.868 -0.136 0.000 0.908 27 T HN 0.446 8.532 8.240 -0.257 0.000 0.480 28 R N 1.464 121.697 120.500 -0.445 0.000 2.487 28 R HA 0.465 4.652 4.340 -0.256 0.000 0.288 28 R C -2.324 173.621 176.300 -0.592 0.000 1.394 28 R CA -2.844 53.032 56.100 -0.374 0.000 1.155 28 R CB 1.132 31.299 30.300 -0.221 0.000 1.156 28 R HN -0.183 7.728 8.270 -0.599 0.000 0.553 29 P HA 0.197 4.517 4.420 -0.166 0.000 0.275 29 P C -0.230 177.086 177.300 0.026 0.000 1.266 29 P CA -1.238 61.784 63.100 -0.130 0.000 0.793 29 P CB 1.120 32.900 31.700 0.133 0.000 1.074 30 K N -1.277 119.221 120.400 0.163 0.000 2.159 30 K HA 0.016 4.383 4.320 0.078 0.000 0.242 30 K C -1.212 175.403 176.600 0.026 0.000 1.043 30 K CA -0.567 55.774 56.287 0.091 0.000 0.856 30 K CB -0.555 32.005 32.500 0.099 0.000 1.072 30 K HN -0.189 8.426 8.250 0.299 -0.186 0.514 31 P HA -0.038 4.375 4.420 -0.011 0.000 0.268 31 P C -0.352 176.930 177.300 -0.029 0.000 1.541 31 P CA 0.307 63.399 63.100 -0.013 0.000 1.093 31 P CB -1.620 30.072 31.700 -0.013 0.000 1.551 32 G N 4.941 113.727 108.800 -0.023 0.000 2.145 32 G HA2 -0.283 3.663 3.960 -0.022 0.000 0.145 32 G HA3 -0.283 3.646 3.960 -0.051 0.000 0.145 32 G C -1.102 173.778 174.900 -0.033 0.000 1.017 32 G CA -0.330 44.749 45.100 -0.034 0.000 0.682 32 G HN 0.035 8.319 8.290 -0.010 0.000 0.504 33 E N -1.507 118.697 120.200 0.006 0.000 2.316 33 E HA 0.679 5.044 4.350 0.026 0.000 0.258 33 E C -1.057 175.615 176.600 0.120 0.000 0.952 33 E CA -1.577 54.860 56.400 0.062 0.000 0.818 33 E CB 3.149 32.920 29.700 0.118 0.000 1.260 33 E HN -0.606 7.764 8.360 0.017 0.000 0.416 34 L N 0.552 121.901 121.223 0.209 0.000 2.375 34 L HA 0.280 4.705 4.340 0.141 0.000 0.268 34 L C -1.788 175.276 176.870 0.322 0.000 1.058 34 L CA -1.201 53.776 54.840 0.228 0.000 0.803 34 L CB 2.157 44.361 42.059 0.241 0.000 1.212 34 L HN -0.069 8.319 8.230 0.263 0.000 0.451 35 A N 1.426 124.375 122.820 0.216 0.000 2.320 35 A HA 0.084 4.458 4.320 0.090 0.000 0.334 35 A C -1.581 176.168 177.584 0.274 0.000 1.147 35 A CA -0.778 51.335 52.037 0.127 0.000 0.820 35 A CB 2.373 21.347 19.000 -0.042 0.000 1.218 35 A HN -0.095 8.135 8.150 0.133 0.000 0.482 36 F N -4.343 115.696 119.950 0.148 0.000 2.773 36 F HA 0.455 5.077 4.527 0.158 0.000 0.314 36 F C -2.605 173.308 175.800 0.187 0.000 1.160 36 F CA -1.064 57.068 58.000 0.220 0.000 0.920 36 F CB 1.629 40.825 39.000 0.328 0.000 1.323 36 F HN 0.487 8.445 8.300 -0.398 0.103 0.457 37 R N -1.085 119.656 120.500 0.401 0.000 2.810 37 R HA 0.407 4.799 4.340 0.087 0.000 0.245 37 R C -0.431 176.052 176.300 0.305 0.000 1.168 37 R CA -2.837 53.397 56.100 0.225 0.000 1.096 37 R CB 3.744 34.141 30.300 0.162 0.000 1.259 37 R HN 0.978 10.059 8.270 0.557 -0.478 0.518 38 K N 1.736 122.243 120.400 0.177 0.000 2.349 38 K HA -0.332 4.257 4.320 0.208 -0.143 0.288 38 K C 0.627 177.292 176.600 0.107 0.000 1.058 38 K CA 1.128 57.506 56.287 0.152 0.000 0.953 38 K CB -0.268 32.289 32.500 0.095 0.000 0.997 38 K HN 0.331 8.652 8.250 0.118 0.000 0.477 39 G N 7.607 116.456 108.800 0.082 0.000 2.303 39 G HA2 -0.445 3.511 3.960 -0.008 0.000 0.260 39 G HA3 -0.445 3.528 3.960 0.021 0.000 0.260 39 G C -1.419 173.488 174.900 0.011 0.000 1.106 39 G CA -0.146 44.968 45.100 0.024 0.000 0.900 39 G HN 0.576 8.921 8.290 0.092 0.000 0.495 40 D N 0.310 120.714 120.400 0.008 0.000 2.163 40 D HA 0.285 4.906 4.640 -0.032 0.000 0.248 40 D C -1.216 174.976 176.300 -0.181 0.000 1.035 40 D CA -0.423 53.542 54.000 -0.058 0.000 0.872 40 D CB 2.956 43.761 40.800 0.008 0.000 1.183 40 D HN -0.313 8.074 8.370 0.029 0.000 0.445 41 V N 2.743 122.526 119.914 -0.218 0.000 2.432 41 V HA 0.357 4.495 4.120 -0.230 -0.156 0.275 41 V C -0.808 175.125 176.094 -0.267 0.000 1.043 41 V CA -0.858 61.302 62.300 -0.232 0.000 0.925 41 V CB 0.523 32.220 31.823 -0.210 0.000 0.985 41 V HN 0.448 8.520 8.190 -0.198 0.000 0.466 42 V N 0.038 119.806 119.914 -0.244 0.000 3.007 42 V HA 0.940 5.133 4.120 -0.151 -0.164 0.311 42 V C -1.257 174.745 176.094 -0.154 0.000 1.120 42 V CA -3.603 58.582 62.300 -0.191 0.000 0.980 42 V CB 4.203 35.902 31.823 -0.205 0.000 1.033 42 V HN 0.145 8.182 8.190 -0.256 0.000 0.429 43 T N 4.181 118.685 114.554 -0.082 0.000 2.771 43 T HA 0.318 4.761 4.350 -0.102 -0.155 0.281 43 T C -0.108 174.575 174.700 -0.028 0.000 0.982 43 T CA -0.669 61.393 62.100 -0.062 0.000 0.978 43 T CB 1.429 70.284 68.868 -0.022 0.000 0.930 43 T HN -0.198 8.016 8.240 -0.042 0.000 0.447 44 I N 8.168 128.719 120.570 -0.032 0.000 2.691 44 I HA -0.324 3.985 4.170 0.057 -0.105 0.288 44 I C 0.904 177.060 176.117 0.064 0.000 1.143 44 I CA 0.314 61.636 61.300 0.036 0.000 1.364 44 I CB -2.781 35.251 38.000 0.054 0.000 1.435 44 I HN 0.160 8.329 8.210 -0.069 0.000 0.551 45 L N 8.385 129.654 121.223 0.077 0.000 2.005 45 L HA -0.304 4.068 4.340 0.054 0.000 0.207 45 L C 0.520 177.438 176.870 0.080 0.000 1.072 45 L CA 2.913 57.795 54.840 0.070 0.000 0.744 45 L CB 0.240 42.340 42.059 0.069 0.000 0.895 45 L HN 0.728 8.910 8.230 0.085 0.099 0.433 46 E N -5.337 114.928 120.200 0.109 0.000 2.446 46 E HA 0.163 4.567 4.350 0.090 0.000 0.269 46 E C -1.681 175.012 176.600 0.156 0.000 0.977 46 E CA -1.606 54.857 56.400 0.105 0.000 0.854 46 E CB 3.658 33.401 29.700 0.073 0.000 1.545 46 E HN -0.823 7.618 8.360 0.133 0.000 0.448 47 A N -0.029 122.860 122.820 0.115 0.000 2.316 47 A HA 0.181 4.651 4.320 0.250 0.000 0.284 47 A C -0.017 177.551 177.584 -0.027 0.000 1.115 47 A CA -0.735 51.371 52.037 0.115 0.000 0.812 47 A CB 0.745 19.795 19.000 0.084 0.000 1.064 47 A HN 0.252 8.450 8.150 0.080 0.000 0.489 48 C N 1.180 120.303 119.300 -0.296 0.000 2.568 48 C HA -0.087 4.275 4.460 -0.382 -0.131 0.401 48 C C 0.315 175.192 174.990 -0.188 0.000 1.338 48 C CA 0.883 59.607 59.018 -0.490 0.000 1.721 48 C CB 0.769 27.881 27.740 -1.046 0.000 2.624 48 C HN 0.036 8.028 8.230 -0.397 0.000 0.614 49 E N 3.952 124.089 120.200 -0.104 0.000 3.279 49 E HA 0.041 4.359 4.350 -0.053 0.000 0.132 49 E C -1.301 175.290 176.600 -0.015 0.000 0.907 49 E CA 0.702 57.074 56.400 -0.046 0.000 1.491 49 E CB 0.732 30.416 29.700 -0.027 0.000 1.021 49 E HN 0.527 8.839 8.360 -0.079 0.000 0.390 50 N N -1.551 117.159 118.700 0.016 0.000 2.217 50 N HA 0.015 4.759 4.740 0.008 0.000 0.239 50 N C -1.763 173.827 175.510 0.133 0.000 1.330 50 N CA 0.329 53.407 53.050 0.047 0.000 0.838 50 N CB 0.769 39.265 38.487 0.015 0.000 1.287 50 N HN 0.062 8.449 8.380 0.011 0.000 0.498 51 K N -1.524 118.928 120.400 0.087 0.000 6.281 51 K HA -0.310 4.028 4.320 0.031 0.000 0.629 51 K C -1.778 174.920 176.600 0.163 0.000 1.517 51 K CA 0.644 56.987 56.287 0.092 0.000 1.607 51 K CB -1.545 31.008 32.500 0.088 0.000 1.837 51 K HN -0.008 8.257 8.250 0.025 0.000 0.354 52 S N -1.708 114.012 115.700 0.033 0.000 3.766 52 S HA -0.291 4.136 4.470 -0.072 0.000 0.416 52 S C -1.191 173.312 174.600 -0.161 0.000 0.902 52 S CA 0.623 58.787 58.200 -0.060 0.000 1.283 52 S CB -0.053 63.095 63.200 -0.086 0.000 0.891 52 S HN 0.369 8.662 8.310 -0.029 0.000 0.556 53 W N -2.326 118.922 121.300 -0.086 0.000 3.800 53 W HA 0.311 5.243 4.660 0.095 -0.215 0.299 53 W C -2.249 174.183 176.519 -0.146 0.000 1.231 53 W CA -0.417 56.917 57.345 -0.019 0.000 1.232 53 W CB 2.894 32.350 29.460 -0.007 0.000 1.291 53 W HN -0.418 7.701 8.180 -0.102 0.000 0.514 54 Y N 0.163 120.634 120.300 0.286 0.000 2.485 54 Y HA 0.394 5.051 4.550 0.178 0.000 0.345 54 Y C -1.729 174.286 175.900 0.192 0.000 0.998 54 Y CA -1.598 56.619 58.100 0.196 0.000 1.059 54 Y CB 4.692 43.241 38.460 0.149 0.000 1.234 54 Y HN 1.140 9.610 8.280 0.516 0.120 0.461 55 R N 3.710 124.387 120.500 0.295 0.000 2.246 55 R HA 0.402 5.032 4.340 0.206 -0.166 0.332 55 R C -1.398 174.999 176.300 0.161 0.000 0.974 55 R CA -0.948 55.271 56.100 0.198 0.000 0.837 55 R CB 1.001 31.381 30.300 0.134 0.000 1.145 55 R HN 0.585 9.028 8.270 0.288 0.000 0.467 56 V N 0.150 120.139 119.914 0.125 0.000 3.204 56 V HA 0.931 5.354 4.120 0.062 -0.266 0.316 56 V C -2.187 173.948 176.094 0.069 0.000 1.160 56 V CA -3.468 58.871 62.300 0.064 0.000 1.044 56 V CB 4.018 35.837 31.823 -0.006 0.000 1.136 56 V HN -0.175 8.097 8.190 0.137 0.000 0.455 57 K N -0.928 119.501 120.400 0.047 0.000 2.376 57 K HA 0.416 4.955 4.320 0.103 -0.157 0.257 57 K C -1.072 175.579 176.600 0.086 0.000 0.939 57 K CA -2.097 54.237 56.287 0.077 0.000 0.809 57 K CB 2.783 35.322 32.500 0.065 0.000 1.121 57 K HN -0.260 8.087 8.250 0.016 -0.088 0.425 58 H N 8.726 127.829 119.070 0.056 0.000 2.819 58 H HA 0.065 4.662 4.556 0.069 0.000 0.303 58 H C -0.286 175.090 175.328 0.080 0.000 1.058 58 H CA 1.500 57.591 56.048 0.073 0.000 1.471 58 H CB 0.860 30.674 29.762 0.087 0.000 1.480 58 H HN -0.066 8.360 8.280 0.243 0.000 0.517 59 H N 8.542 127.603 119.070 -0.016 0.000 2.253 59 H HA -0.379 4.195 4.556 0.029 0.000 0.299 59 H C 0.672 176.082 175.328 0.136 0.000 1.064 59 H CA 3.601 59.667 56.048 0.030 0.000 1.264 59 H CB 0.265 30.001 29.762 -0.044 0.000 1.371 59 H HN -0.335 7.915 8.280 -0.050 0.000 0.493 60 T N -2.136 112.590 114.554 0.286 0.000 2.570 60 T HA -0.323 4.081 4.350 0.090 0.000 0.266 60 T C 1.237 176.017 174.700 0.134 0.000 1.071 60 T CA 3.173 65.400 62.100 0.211 0.000 1.172 60 T CB -0.107 68.942 68.868 0.302 0.000 0.864 60 T HN 0.117 8.561 8.240 0.340 0.000 0.421 61 S N -0.081 115.750 115.700 0.218 0.000 2.380 61 S HA -0.237 4.215 4.470 -0.030 0.000 0.217 61 S C 1.089 175.710 174.600 0.035 0.000 1.036 61 S CA 2.449 60.657 58.200 0.013 0.000 1.050 61 S CB 0.626 63.725 63.200 -0.169 0.000 1.016 61 S HN -0.513 8.163 8.310 0.610 0.000 0.419 62 G N -1.896 106.955 108.800 0.085 0.000 2.159 62 G HA2 -0.291 3.773 3.960 0.036 0.000 0.170 62 G HA3 -0.291 3.670 3.960 0.002 0.000 0.170 62 G C -1.705 173.225 174.900 0.050 0.000 1.007 62 G CA -0.417 44.707 45.100 0.040 0.000 0.672 62 G HN 0.058 8.373 8.290 0.182 0.085 0.507 63 Q N -1.076 118.769 119.800 0.075 0.000 2.199 63 Q HA 0.141 4.508 4.340 0.045 0.000 0.205 63 Q C -1.578 174.476 176.000 0.091 0.000 1.001 63 Q CA -1.490 54.352 55.803 0.065 0.000 1.019 63 Q CB 1.699 30.467 28.738 0.050 0.000 1.132 63 Q HN -0.216 8.115 8.270 0.101 0.000 0.530 64 E N -1.709 118.537 120.200 0.078 0.000 2.265 64 E HA 0.483 5.044 4.350 0.101 -0.151 0.262 64 E C -0.840 175.812 176.600 0.087 0.000 0.889 64 E CA -0.801 55.649 56.400 0.084 0.000 0.789 64 E CB 2.426 32.164 29.700 0.063 0.000 1.221 64 E HN 0.200 8.598 8.360 0.063 0.000 0.414 65 G N 1.494 110.364 108.800 0.117 0.000 2.725 65 G HA2 0.548 4.559 3.960 0.085 0.000 0.288 65 G HA3 0.548 4.595 3.960 0.145 0.000 0.288 65 G C -2.882 172.116 174.900 0.163 0.000 1.399 65 G CA -0.907 44.267 45.100 0.125 0.000 0.859 65 G HN -0.307 8.063 8.290 0.134 0.000 0.479 66 L N -1.099 120.224 121.223 0.166 0.000 2.439 66 L HA 0.399 5.045 4.340 0.276 -0.140 0.261 66 L C -0.702 176.489 176.870 0.535 0.000 1.153 66 L CA 0.026 55.034 54.840 0.280 0.000 0.808 66 L CB 1.353 43.453 42.059 0.069 0.000 1.126 66 L HN 0.324 8.614 8.230 0.100 0.000 0.460 67 L N -1.450 120.180 121.223 0.679 0.000 2.409 67 L HA 0.384 5.063 4.340 0.565 0.000 0.262 67 L C -1.697 175.204 176.870 0.052 0.000 0.992 67 L CA -1.676 53.425 54.840 0.434 0.000 0.817 67 L CB 4.935 47.049 42.059 0.091 0.000 1.350 67 L HN 0.712 9.243 8.230 0.668 0.099 0.411 68 A N 2.662 125.174 122.820 -0.513 0.000 2.484 68 A HA -0.030 3.141 4.320 -1.916 0.000 0.268 68 A C 0.519 177.898 177.584 -0.342 0.000 1.114 68 A CA 0.175 51.632 52.037 -0.966 0.000 0.780 68 A CB 0.123 18.686 19.000 -0.729 0.000 1.061 68 A HN 0.392 8.404 8.150 -0.229 0.000 0.505 69 A N 3.949 126.630 122.820 -0.230 0.000 2.076 69 A HA -0.232 4.313 4.320 0.374 0.000 0.220 69 A C 1.114 178.703 177.584 0.008 0.000 1.160 69 A CA 2.545 54.666 52.037 0.140 0.000 0.653 69 A CB -0.155 18.987 19.000 0.237 0.000 0.801 69 A HN -0.086 7.684 8.150 -0.461 0.104 0.455 70 G N -5.620 103.109 108.800 -0.119 0.000 3.702 70 G HA2 0.117 4.053 3.960 -0.040 0.000 0.288 70 G HA3 0.117 4.017 3.960 -0.101 0.000 0.288 70 G C -1.009 173.849 174.900 -0.070 0.000 1.193 70 G CA -0.668 44.383 45.100 -0.082 0.000 0.952 70 G HN 0.098 8.202 8.290 -0.249 0.037 0.544 71 A N -0.231 122.552 122.820 -0.061 0.000 2.622 71 A HA 0.414 4.725 4.320 -0.015 0.000 0.283 71 A C -2.346 175.213 177.584 -0.042 0.000 0.998 71 A CA -0.237 51.776 52.037 -0.040 0.000 0.985 71 A CB 1.278 20.248 19.000 -0.050 0.000 1.236 71 A HN 0.073 8.046 8.150 -0.052 0.145 0.559 72 L N -0.969 120.256 121.223 0.004 0.000 2.341 72 L HA 0.923 5.373 4.340 -0.143 -0.196 0.267 72 L C -1.489 175.428 176.870 0.078 0.000 1.009 72 L CA -1.329 53.483 54.840 -0.045 0.000 0.819 72 L CB 4.063 46.065 42.059 -0.095 0.000 1.323 72 L HN -0.799 7.471 8.230 0.066 0.000 0.425 73 R N -1.942 118.473 120.500 -0.140 0.000 2.869 73 R HA 0.338 4.818 4.340 0.233 0.000 0.263 73 R C -1.856 174.249 176.300 -0.325 0.000 1.066 73 R CA -1.882 54.186 56.100 -0.053 0.000 0.960 73 R CB 2.633 32.923 30.300 -0.017 0.000 1.221 73 R HN 0.972 8.975 8.270 -0.278 0.100 0.474 74 E N 2.716 122.842 120.200 -0.124 0.000 2.044 74 E HA -0.040 4.022 4.350 -0.480 0.000 0.282 74 E C -0.095 176.411 176.600 -0.156 0.000 1.031 74 E CA -1.356 54.921 56.400 -0.205 0.000 0.824 74 E CB 0.612 30.323 29.700 0.019 0.000 1.076 74 E HN 0.292 8.688 8.360 0.061 0.000 0.395 75 R N 7.739 128.110 120.500 -0.215 0.000 2.763 75 R HA -0.261 3.997 4.340 -0.137 0.000 0.348 75 R C -0.851 175.390 176.300 -0.098 0.000 0.826 75 R CA 1.715 57.724 56.100 -0.152 0.000 1.109 75 R CB 0.078 30.277 30.300 -0.168 0.000 0.889 75 R HN 0.279 8.364 8.270 -0.308 0.000 0.402 76 S N 2.210 117.868 115.700 -0.069 0.000 2.666 76 S HA 0.108 4.549 4.470 -0.047 0.000 0.165 76 S C -0.835 173.746 174.600 -0.032 0.000 0.865 76 S CA 0.101 58.274 58.200 -0.045 0.000 1.038 76 S CB 0.615 63.797 63.200 -0.031 0.000 1.507 76 S HN -0.040 8.230 8.310 -0.067 0.000 0.422 77 G N 3.409 112.190 108.800 -0.033 0.000 2.434 77 G HA2 0.473 4.421 3.960 -0.020 0.000 0.330 77 G HA3 0.473 4.418 3.960 -0.025 0.000 0.330 77 G C -1.836 173.052 174.900 -0.019 0.000 1.155 77 G CA -2.119 42.966 45.100 -0.024 0.000 0.917 77 G HN 0.103 8.369 8.290 -0.039 0.000 0.493 78 P HA 0.108 4.521 4.420 -0.011 0.000 0.225 78 P C -1.481 175.813 177.300 -0.011 0.000 1.768 78 P CA -0.295 62.798 63.100 -0.011 0.000 0.943 78 P CB -1.568 30.127 31.700 -0.008 0.000 1.936 79 S N 0.517 116.208 115.700 -0.015 0.000 2.547 79 S HA 0.141 4.604 4.470 -0.012 0.000 0.270 79 S C -1.730 172.859 174.600 -0.017 0.000 1.150 79 S CA -0.091 58.100 58.200 -0.014 0.000 0.850 79 S CB 1.489 64.681 63.200 -0.014 0.000 1.118 79 S HN -0.296 7.929 8.310 -0.017 0.074 0.461 80 S N 2.096 117.787 115.700 -0.015 0.000 3.088 80 S HA -0.142 4.320 4.470 -0.015 0.000 0.857 80 S C 0.631 175.221 174.600 -0.017 0.000 1.010 80 S CA 0.191 58.381 58.200 -0.017 0.000 1.289 80 S CB 0.496 63.683 63.200 -0.022 0.000 0.917 80 S HN 0.298 8.600 8.310 -0.013 0.000 0.254 81 G N 0.000 108.791 108.800 -0.014 0.000 0.000 81 G HA2 0.000 nan 3.960 nan 0.000 0.000 81 G HA3 0.000 3.953 3.960 -0.012 0.000 0.000 81 G CA 0.000 45.092 45.100 -0.013 0.000 0.000 81 G HN 0.000 8.282 8.290 -0.013 0.000 0.000