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 2dm3_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGFRP HFLQAPGDLT VQEGKLCRMD CKVSGLPTPD LSWQLDGKPV DATA SEQUENCE RPDSAHKMLV RENGVHSLII EPVTSRDAGI YTCIATNRAG QNSFSLELVV DATA SEQUENCE AAKESGPSSG 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 3.952 3.960 -0.013 0.000 0.244 1 G C 0.000 174.890 174.900 -0.017 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 2 S N 2.434 118.121 115.700 -0.022 0.000 2.555 2 S HA 0.066 4.519 4.470 -0.028 0.000 0.293 2 S C 1.057 175.640 174.600 -0.028 0.000 1.248 2 S CA -0.047 58.135 58.200 -0.029 0.000 1.096 2 S CB 1.192 64.368 63.200 -0.039 0.000 0.881 2 S HN -0.147 8.150 8.310 -0.022 0.000 0.498 3 S N 7.173 122.857 115.700 -0.027 0.000 2.390 3 S HA -0.275 4.183 4.470 -0.020 0.000 0.234 3 S C 1.049 175.632 174.600 -0.027 0.000 1.063 3 S CA 1.793 59.979 58.200 -0.024 0.000 1.108 3 S CB 0.133 63.319 63.200 -0.023 0.000 0.975 3 S HN 0.323 8.618 8.310 -0.026 0.000 0.442 4 G N 0.074 108.852 108.800 -0.036 0.000 2.849 4 G HA2 0.210 4.151 3.960 -0.032 0.000 0.174 4 G HA3 0.210 4.143 3.960 -0.046 0.000 0.174 4 G C -1.554 173.317 174.900 -0.048 0.000 1.370 4 G CA -1.060 44.015 45.100 -0.040 0.000 1.040 4 G HN -0.554 7.716 8.290 -0.040 -0.004 0.582 5 S N -2.019 113.646 115.700 -0.060 0.000 2.634 5 S HA 0.360 4.795 4.470 -0.059 0.000 0.296 5 S C -0.219 174.311 174.600 -0.117 0.000 1.104 5 S CA -0.724 57.435 58.200 -0.067 0.000 0.920 5 S CB 2.242 65.415 63.200 -0.045 0.000 1.111 5 S HN -0.104 8.170 8.310 -0.061 0.000 0.493 6 S N 2.319 117.939 115.700 -0.133 0.000 2.593 6 S HA -0.132 4.151 4.470 -0.311 0.000 0.300 6 S C -0.160 174.226 174.600 -0.357 0.000 1.267 6 S CA 0.613 58.657 58.200 -0.260 0.000 1.065 6 S CB 0.282 63.380 63.200 -0.171 0.000 0.807 6 S HN 0.127 8.384 8.310 -0.088 0.000 0.499 7 G N 0.967 109.383 108.800 -0.641 0.000 2.761 7 G HA2 0.053 3.800 3.960 -0.354 0.000 0.296 7 G HA3 0.053 3.850 3.960 -0.271 0.000 0.296 7 G C -2.238 172.261 174.900 -0.669 0.000 1.416 7 G CA -0.064 44.726 45.100 -0.517 0.000 1.105 7 G HN -0.125 7.712 8.290 -0.756 0.000 0.565 8 F N -1.431 118.504 119.950 -0.025 0.000 2.538 8 F HA 0.257 4.768 4.527 -0.026 0.000 0.325 8 F C -0.356 175.423 175.800 -0.035 0.000 1.066 8 F CA -1.793 56.190 58.000 -0.028 0.000 0.946 8 F CB 2.596 41.578 39.000 -0.029 0.000 1.199 8 F HN -0.050 8.357 8.300 0.178 0.000 0.473 9 R N 1.267 121.853 120.500 0.143 0.000 2.756 9 R HA -0.028 4.331 4.340 0.031 0.000 0.264 9 R C -1.764 174.560 176.300 0.040 0.000 1.026 9 R CA -0.419 55.718 56.100 0.062 0.000 1.121 9 R CB -0.143 30.184 30.300 0.045 0.000 0.999 9 R HN 0.278 8.639 8.270 0.151 0.000 0.449 10 P HA 0.098 4.670 4.420 -0.160 -0.248 0.269 10 P C -1.482 175.698 177.300 -0.200 0.000 1.252 10 P CA -0.275 62.727 63.100 -0.164 0.000 0.780 10 P CB 0.465 32.026 31.700 -0.232 0.000 0.829 11 H N 6.211 125.101 119.070 -0.300 0.000 2.646 11 H HA 0.250 4.696 4.556 -0.183 0.000 0.328 11 H C -1.572 173.589 175.328 -0.279 0.000 0.998 11 H CA -1.542 54.369 56.048 -0.229 0.000 1.225 11 H CB 2.597 32.299 29.762 -0.101 0.000 1.457 11 H HN 0.248 8.456 8.280 -0.120 0.000 0.505 12 F N 7.457 127.077 119.950 -0.550 0.000 2.462 12 F HA 0.055 4.561 4.527 -0.367 -0.200 0.360 12 F C -0.132 175.214 175.800 -0.758 0.000 1.134 12 F CA 1.043 58.730 58.000 -0.522 0.000 1.148 12 F CB -0.787 37.982 39.000 -0.385 0.000 1.147 12 F HN 0.492 8.602 8.300 -0.318 0.000 0.550 13 L N 3.450 124.442 121.223 -0.386 0.000 2.005 13 L HA -0.198 4.020 4.340 -0.202 0.000 0.207 13 L C 0.801 177.606 176.870 -0.108 0.000 1.072 13 L CA 1.799 56.519 54.840 -0.201 0.000 0.744 13 L CB 0.487 42.518 42.059 -0.046 0.000 0.895 13 L HN -0.153 7.923 8.230 -0.258 0.000 0.433 14 Q N -1.724 118.021 119.800 -0.092 0.000 2.339 14 Q HA 0.147 4.434 4.340 -0.088 0.000 0.268 14 Q C -2.156 173.742 176.000 -0.170 0.000 1.027 14 Q CA -1.015 54.731 55.803 -0.094 0.000 0.759 14 Q CB 1.965 30.672 28.738 -0.052 0.000 1.244 14 Q HN -0.601 7.624 8.270 -0.075 0.000 0.464 15 A N 6.984 129.658 122.820 -0.242 0.000 2.340 15 A HA 0.454 4.446 4.320 -0.548 0.000 0.331 15 A C -1.806 175.615 177.584 -0.271 0.000 1.140 15 A CA -2.713 49.060 52.037 -0.441 0.000 0.801 15 A CB 0.309 18.908 19.000 -0.668 0.000 1.234 15 A HN 0.269 8.309 8.150 -0.183 0.000 0.469 16 P HA 0.070 4.453 4.420 -0.061 0.000 0.288 16 P C -0.910 176.363 177.300 -0.045 0.000 1.291 16 P CA -0.598 62.450 63.100 -0.086 0.000 0.766 16 P CB 1.050 32.745 31.700 -0.009 0.000 1.242 17 G N -2.478 106.328 108.800 0.011 0.000 3.433 17 G HA2 0.083 4.066 3.960 0.038 0.000 0.173 17 G HA3 0.083 4.053 3.960 0.016 0.000 0.173 17 G C -2.291 172.645 174.900 0.059 0.000 1.196 17 G CA 0.242 45.361 45.100 0.031 0.000 1.062 17 G HN -0.056 8.246 8.290 0.020 0.000 0.699 18 D N 1.101 121.528 120.400 0.045 0.000 2.454 18 D HA 0.399 5.342 4.640 0.069 -0.262 0.225 18 D C -0.175 176.150 176.300 0.041 0.000 1.081 18 D CA -0.865 53.165 54.000 0.051 0.000 0.864 18 D CB -0.359 40.466 40.800 0.041 0.000 1.040 18 D HN -0.011 8.378 8.370 0.032 0.000 0.517 19 L N 4.041 125.293 121.223 0.048 0.000 2.365 19 L HA 0.457 4.813 4.340 0.026 0.000 0.267 19 L C -0.396 176.495 176.870 0.034 0.000 1.033 19 L CA -0.923 53.938 54.840 0.035 0.000 0.802 19 L CB 2.532 44.609 42.059 0.030 0.000 1.267 19 L HN -0.227 8.043 8.230 0.065 0.000 0.457 20 T N 2.330 116.898 114.554 0.023 0.000 2.928 20 T HA 0.750 5.367 4.350 0.027 -0.251 0.296 20 T C -0.988 173.720 174.700 0.013 0.000 1.000 20 T CA -0.633 61.479 62.100 0.021 0.000 0.989 20 T CB 1.415 70.293 68.868 0.016 0.000 1.005 20 T HN -0.079 8.172 8.240 0.017 0.000 0.442 21 V N 4.536 124.458 119.914 0.013 0.000 2.623 21 V HA 0.317 4.438 4.120 0.001 0.000 0.304 21 V C -1.630 174.467 176.094 0.004 0.000 1.054 21 V CA -1.252 61.050 62.300 0.004 0.000 0.882 21 V CB 3.810 35.632 31.823 -0.002 0.000 1.002 21 V HN 0.702 8.904 8.190 0.020 0.000 0.424 22 Q N 6.737 126.537 119.800 -0.000 0.000 2.297 22 Q HA -0.104 4.451 4.340 0.003 -0.213 0.267 22 Q C -0.093 175.905 176.000 -0.004 0.000 1.006 22 Q CA -0.263 55.539 55.803 -0.001 0.000 0.896 22 Q CB 0.551 29.288 28.738 -0.002 0.000 1.186 22 Q HN 0.388 8.657 8.270 -0.002 0.000 0.392 23 E N 5.540 125.740 120.200 -0.001 0.000 2.760 23 E HA -0.605 3.851 4.350 -0.004 -0.109 0.268 23 E C 0.719 177.313 176.600 -0.010 0.000 0.935 23 E CA 1.935 58.333 56.400 -0.004 0.000 0.960 23 E CB 0.202 29.902 29.700 0.000 0.000 0.931 23 E HN -0.037 8.211 8.360 0.002 0.114 0.483 24 G N 4.168 112.958 108.800 -0.016 0.000 2.160 24 G HA2 -0.394 3.551 3.960 -0.025 0.000 0.244 24 G HA3 -0.394 3.556 3.960 -0.016 0.000 0.244 24 G C -0.981 173.905 174.900 -0.024 0.000 1.022 24 G CA 0.537 45.625 45.100 -0.020 0.000 0.741 24 G HN 0.215 8.494 8.290 -0.018 0.000 0.508 25 K N -2.144 118.240 120.400 -0.027 0.000 2.346 25 K HA 0.282 4.586 4.320 -0.027 0.000 0.238 25 K C -1.706 174.869 176.600 -0.041 0.000 1.039 25 K CA -2.258 54.012 56.287 -0.029 0.000 0.861 25 K CB 2.817 35.304 32.500 -0.021 0.000 1.278 25 K HN -0.801 7.408 8.250 -0.027 0.025 0.460 26 L N 0.729 121.928 121.223 -0.040 0.000 2.305 26 L HA 0.190 4.491 4.340 -0.065 0.000 0.281 26 L C -0.064 176.775 176.870 -0.053 0.000 1.085 26 L CA -0.634 54.175 54.840 -0.052 0.000 0.813 26 L CB 0.349 42.381 42.059 -0.044 0.000 1.157 26 L HN 0.163 8.373 8.230 -0.032 0.000 0.436 27 C N 8.570 127.826 119.300 -0.074 0.000 2.386 27 C HA 0.263 4.692 4.460 -0.051 0.000 0.318 27 C C -2.144 172.791 174.990 -0.092 0.000 1.128 27 C CA -2.031 56.943 59.018 -0.073 0.000 1.438 27 C CB 1.084 28.777 27.740 -0.078 0.000 1.987 27 C HN 0.366 8.541 8.230 -0.092 0.000 0.426 28 R N 8.310 128.770 120.500 -0.067 0.000 2.540 28 R HA 0.259 4.545 4.340 -0.090 0.000 0.287 28 R C -1.589 174.682 176.300 -0.049 0.000 0.980 28 R CA -0.460 55.601 56.100 -0.065 0.000 0.966 28 R CB 2.349 32.624 30.300 -0.042 0.000 1.106 28 R HN 0.198 8.439 8.270 -0.049 0.000 0.480 29 M N 3.756 123.331 119.600 -0.042 0.000 2.386 29 M HA 0.157 4.647 4.480 0.017 0.000 0.293 29 M C -2.252 174.092 176.300 0.073 0.000 1.120 29 M CA -0.766 54.543 55.300 0.015 0.000 0.909 29 M CB 4.065 36.676 32.600 0.018 0.000 1.661 29 M HN 0.194 8.448 8.290 -0.060 0.000 0.452 30 D N 0.974 121.420 120.400 0.077 0.000 2.481 30 D HA 0.390 5.226 4.640 0.121 -0.123 0.244 30 D C -0.999 175.348 176.300 0.077 0.000 1.057 30 D CA -1.440 52.612 54.000 0.086 0.000 0.848 30 D CB 2.529 43.355 40.800 0.043 0.000 1.388 30 D HN 0.058 8.460 8.370 0.053 0.000 0.475 31 C N -3.496 115.870 119.300 0.110 0.000 2.871 31 C HA 0.538 5.175 4.460 -0.030 -0.195 0.378 31 C C -2.099 172.961 174.990 0.116 0.000 1.052 31 C CA -1.561 57.490 59.018 0.055 0.000 1.250 31 C CB 3.346 31.096 27.740 0.018 0.000 1.689 31 C HN 0.200 8.522 8.230 0.154 0.000 0.506 32 K N 3.367 123.812 120.400 0.074 0.000 2.221 32 K HA 0.377 4.751 4.320 0.090 0.000 0.258 32 K C -2.345 174.279 176.600 0.041 0.000 0.944 32 K CA -1.506 54.819 56.287 0.064 0.000 0.823 32 K CB 3.343 35.856 32.500 0.021 0.000 1.113 32 K HN -0.163 8.101 8.250 0.023 0.000 0.431 33 V N 4.115 124.007 119.914 -0.038 0.000 2.638 33 V HA 0.287 4.364 4.120 -0.341 -0.162 0.306 33 V C -2.191 173.803 176.094 -0.166 0.000 1.052 33 V CA -2.484 59.671 62.300 -0.241 0.000 0.885 33 V CB 3.179 34.736 31.823 -0.444 0.000 0.999 33 V HN 0.211 8.399 8.190 -0.003 0.000 0.424 34 S N 7.410 123.016 115.700 -0.157 0.000 2.508 34 S HA 0.306 4.741 4.470 -0.058 0.000 0.284 34 S C -1.142 173.428 174.600 -0.051 0.000 1.192 34 S CA -1.032 57.125 58.200 -0.071 0.000 1.070 34 S CB 1.159 64.345 63.200 -0.022 0.000 1.004 34 S HN 0.458 8.528 8.310 -0.213 0.113 0.493 35 G N 2.472 111.277 108.800 0.007 0.000 2.340 35 G HA2 0.186 4.368 3.960 0.225 0.000 0.300 35 G HA3 0.186 4.170 3.960 0.039 0.000 0.300 35 G C -2.920 172.063 174.900 0.138 0.000 1.488 35 G CA 0.030 45.191 45.100 0.103 0.000 0.878 35 G HN -0.208 8.083 8.290 0.001 0.000 0.618 36 L N -1.776 119.557 121.223 0.183 0.000 2.415 36 L HA 0.473 4.926 4.340 0.087 -0.061 0.256 36 L C -1.900 174.990 176.870 0.033 0.000 1.010 36 L CA -3.387 51.522 54.840 0.115 0.000 0.826 36 L CB 3.687 45.852 42.059 0.177 0.000 1.405 36 L HN -0.545 7.809 8.230 0.207 0.000 0.410 37 P HA -0.013 4.434 4.420 0.046 0.000 0.223 37 P C -0.790 176.533 177.300 0.039 0.000 1.151 37 P CA 0.613 63.732 63.100 0.031 0.000 0.787 37 P CB 0.868 32.577 31.700 0.015 0.000 0.788 38 T N -0.300 114.272 114.554 0.029 0.000 4.445 38 T HA 0.212 4.580 4.350 0.030 0.000 0.365 38 T C -2.799 171.905 174.700 0.006 0.000 0.885 38 T CA -0.760 61.356 62.100 0.027 0.000 0.987 38 T CB 1.673 70.564 68.868 0.039 0.000 1.150 38 T HN -0.782 7.574 8.240 0.020 -0.104 0.464 39 P HA -0.048 4.553 4.420 -0.044 -0.208 0.270 39 P C -1.726 175.532 177.300 -0.071 0.000 1.242 39 P CA -0.497 62.567 63.100 -0.060 0.000 0.768 39 P CB 0.124 31.753 31.700 -0.119 0.000 0.820 40 D N 4.549 124.926 120.400 -0.039 0.000 2.277 40 D HA 0.192 4.826 4.640 -0.011 0.000 0.249 40 D C -1.344 174.929 176.300 -0.045 0.000 1.134 40 D CA -0.239 53.750 54.000 -0.019 0.000 0.863 40 D CB 2.020 42.831 40.800 0.019 0.000 1.143 40 D HN -0.218 8.135 8.370 -0.027 0.000 0.458 41 L N -0.002 121.175 121.223 -0.077 0.000 2.354 41 L HA 0.888 5.439 4.340 -0.050 -0.241 0.269 41 L C -1.139 175.710 176.870 -0.035 0.000 1.005 41 L CA -2.191 52.599 54.840 -0.084 0.000 0.819 41 L CB 2.674 44.644 42.059 -0.147 0.000 1.311 41 L HN -0.008 8.166 8.230 -0.092 0.000 0.423 42 S N 0.052 115.714 115.700 -0.064 0.000 2.521 42 S HA 0.303 4.850 4.470 0.128 0.000 0.295 42 S C -0.715 173.850 174.600 -0.057 0.000 1.098 42 S CA -1.340 56.870 58.200 0.017 0.000 0.999 42 S CB 2.652 65.881 63.200 0.048 0.000 1.034 42 S HN -0.325 7.929 8.310 -0.093 0.000 0.483 43 W N 2.886 124.224 121.300 0.063 0.000 2.261 43 W HA 0.125 4.809 4.660 0.041 0.000 0.323 43 W C -0.993 175.555 176.519 0.048 0.000 1.243 43 W CA -0.001 57.383 57.345 0.064 0.000 1.210 43 W CB 0.969 30.488 29.460 0.099 0.000 1.149 43 W HN 0.266 8.716 8.180 0.449 0.000 0.562 44 Q N 0.488 120.451 119.800 0.272 0.000 2.271 44 Q HA 0.607 5.209 4.340 0.128 -0.185 0.268 44 Q C -1.953 174.108 176.000 0.102 0.000 1.021 44 Q CA -1.059 54.824 55.803 0.132 0.000 0.802 44 Q CB 3.897 32.647 28.738 0.020 0.000 1.282 44 Q HN 0.193 8.646 8.270 0.305 0.000 0.431 45 L N 5.501 126.737 121.223 0.021 0.000 2.319 45 L HA 0.335 4.487 4.340 -0.314 0.000 0.281 45 L C -1.877 174.911 176.870 -0.136 0.000 1.005 45 L CA -0.803 53.942 54.840 -0.159 0.000 0.828 45 L CB 2.493 44.455 42.059 -0.163 0.000 1.227 45 L HN 0.764 8.929 8.230 0.038 0.088 0.415 46 D N 6.053 126.356 120.400 -0.161 0.000 2.699 46 D HA -0.275 4.301 4.640 -0.106 0.000 0.239 46 D C 0.171 176.430 176.300 -0.068 0.000 1.136 46 D CA 1.154 55.090 54.000 -0.107 0.000 0.668 46 D CB -1.099 39.643 40.800 -0.097 0.000 1.060 46 D HN 0.316 8.556 8.370 -0.215 0.000 0.429 47 G N -5.597 103.166 108.800 -0.061 0.000 2.273 47 G HA2 -0.557 3.379 3.960 -0.040 0.000 0.280 47 G HA3 -0.557 3.380 3.960 -0.038 0.000 0.280 47 G C -1.703 173.179 174.900 -0.030 0.000 1.047 47 G CA 0.594 45.669 45.100 -0.041 0.000 0.869 47 G HN 0.502 8.749 8.290 -0.073 0.000 0.502 48 K N -2.197 118.188 120.400 -0.025 0.000 2.523 48 K HA 0.412 4.726 4.320 -0.010 0.000 0.257 48 K C -2.640 173.966 176.600 0.009 0.000 0.932 48 K CA -3.194 53.085 56.287 -0.013 0.000 0.812 48 K CB 2.942 35.428 32.500 -0.023 0.000 1.326 48 K HN -0.507 7.633 8.250 -0.031 0.091 0.433 49 P HA 0.096 4.698 4.420 0.067 -0.142 0.268 49 P C -0.951 176.374 177.300 0.040 0.000 1.282 49 P CA -0.332 62.793 63.100 0.043 0.000 0.880 49 P CB -0.519 31.201 31.700 0.033 0.000 0.971 50 V N 5.386 125.345 119.914 0.075 0.000 2.508 50 V HA -0.109 3.991 4.120 -0.034 0.000 0.281 50 V C -1.060 175.043 176.094 0.016 0.000 1.041 50 V CA 0.068 62.384 62.300 0.027 0.000 1.016 50 V CB 1.431 33.302 31.823 0.080 0.000 0.984 50 V HN -0.461 7.805 8.190 0.127 0.000 0.478 51 R N 7.692 128.162 120.500 -0.050 0.000 2.532 51 R HA 0.427 4.775 4.340 0.013 0.000 0.295 51 R C -2.109 174.156 176.300 -0.059 0.000 0.968 51 R CA -3.579 52.504 56.100 -0.027 0.000 0.916 51 R CB 0.034 30.325 30.300 -0.016 0.000 1.124 51 R HN -0.135 8.079 8.270 -0.093 0.000 0.463 52 P HA -0.022 4.498 4.420 0.023 -0.087 0.271 52 P C -1.882 175.431 177.300 0.021 0.000 1.226 52 P CA -0.149 62.953 63.100 0.003 0.000 0.765 52 P CB 0.418 32.117 31.700 -0.003 0.000 0.835 53 D N 2.643 123.082 120.400 0.066 0.000 2.714 53 D HA 0.149 4.809 4.640 0.033 0.000 0.278 53 D C -0.066 176.266 176.300 0.053 0.000 1.102 53 D CA -1.929 52.107 54.000 0.060 0.000 1.108 53 D CB 2.393 43.240 40.800 0.080 0.000 1.444 53 D HN -0.409 7.945 8.370 0.130 0.094 0.568 54 S N -0.073 115.647 115.700 0.034 0.000 2.413 54 S HA -0.237 4.235 4.470 0.003 0.000 0.237 54 S C 0.222 174.820 174.600 -0.005 0.000 1.044 54 S CA 2.297 60.504 58.200 0.011 0.000 1.024 54 S CB -0.062 63.143 63.200 0.009 0.000 0.829 54 S HN 0.355 8.686 8.310 0.034 0.000 0.475 55 A N -2.226 120.600 122.820 0.010 0.000 1.887 55 A HA 0.118 4.583 4.320 -0.092 -0.200 0.210 55 A C -0.283 177.201 177.584 -0.166 0.000 1.221 55 A CA 0.515 52.503 52.037 -0.083 0.000 0.635 55 A CB 0.899 19.837 19.000 -0.103 0.000 0.881 55 A HN -0.412 7.744 8.150 0.066 0.034 0.456 56 H N 0.068 119.100 119.070 -0.063 0.000 2.800 56 H HA 0.306 4.964 4.556 -0.126 -0.178 0.291 56 H C -0.709 174.551 175.328 -0.113 0.000 1.076 56 H CA 0.749 56.735 56.048 -0.104 0.000 1.452 56 H CB -0.393 29.310 29.762 -0.099 0.000 1.461 56 H HN -0.469 7.961 8.280 0.250 0.000 0.488 57 K N 5.519 125.880 120.400 -0.065 0.000 2.450 57 K HA 0.427 4.720 4.320 -0.045 0.000 0.257 57 K C -2.093 174.432 176.600 -0.124 0.000 0.953 57 K CA -1.361 54.881 56.287 -0.075 0.000 0.844 57 K CB 2.505 34.962 32.500 -0.072 0.000 1.103 57 K HN 0.813 8.990 8.250 -0.121 0.000 0.429 58 M N 5.121 124.656 119.600 -0.107 0.000 2.264 58 M HA 0.404 4.929 4.480 -0.190 -0.159 0.352 58 M C -0.360 175.894 176.300 -0.078 0.000 1.173 58 M CA -0.348 54.880 55.300 -0.120 0.000 1.075 58 M CB 1.732 34.288 32.600 -0.072 0.000 1.621 58 M HN 0.434 8.682 8.290 -0.069 0.000 0.457 59 L N 3.686 124.860 121.223 -0.081 0.000 2.331 59 L HA 0.410 4.703 4.340 -0.079 0.000 0.275 59 L C -1.411 175.329 176.870 -0.217 0.000 1.022 59 L CA -0.796 53.987 54.840 -0.095 0.000 0.812 59 L CB 1.990 44.016 42.059 -0.055 0.000 1.257 59 L HN 0.558 8.750 8.230 -0.062 0.000 0.435 60 V N 0.739 120.537 119.914 -0.193 0.000 2.462 60 V HA 0.213 3.993 4.120 -0.565 0.000 0.288 60 V C -0.439 175.603 176.094 -0.086 0.000 1.020 60 V CA -1.039 61.097 62.300 -0.273 0.000 0.857 60 V CB 1.713 33.420 31.823 -0.192 0.000 1.013 60 V HN 0.069 8.193 8.190 -0.110 0.000 0.431 61 R N 7.579 128.062 120.500 -0.027 0.000 2.531 61 R HA 0.189 4.535 4.340 0.010 0.000 0.260 61 R C 0.273 176.605 176.300 0.053 0.000 1.144 61 R CA -1.962 54.154 56.100 0.026 0.000 1.171 61 R CB 0.576 30.905 30.300 0.048 0.000 1.199 61 R HN 0.172 8.425 8.270 -0.028 0.000 0.594 62 E N 0.860 121.088 120.200 0.046 0.000 2.394 62 E HA 0.032 4.415 4.350 0.055 0.000 0.191 62 E C -0.846 175.786 176.600 0.052 0.000 1.044 62 E CA 0.496 56.924 56.400 0.048 0.000 0.939 62 E CB -0.302 29.418 29.700 0.033 0.000 1.089 62 E HN 0.383 8.765 8.360 0.036 0.000 0.456 63 N N -2.058 116.680 118.700 0.064 0.000 2.143 63 N HA 0.115 4.883 4.740 0.046 0.000 0.229 63 N C -0.466 175.085 175.510 0.069 0.000 1.294 63 N CA -0.491 52.592 53.050 0.056 0.000 0.883 63 N CB 0.916 39.429 38.487 0.043 0.000 1.148 63 N HN -0.082 8.246 8.380 0.076 0.097 0.511 64 G N -1.733 107.134 108.800 0.112 0.000 2.234 64 G HA2 -0.326 3.725 3.960 0.152 0.000 0.235 64 G HA3 -0.326 3.668 3.960 0.058 0.000 0.235 64 G C -0.742 174.293 174.900 0.225 0.000 0.997 64 G CA 0.060 45.237 45.100 0.129 0.000 0.623 64 G HN -0.607 7.759 8.290 0.125 0.000 0.514 65 V N 2.449 122.486 119.914 0.204 0.000 2.673 65 V HA -0.143 4.210 4.120 0.194 -0.117 0.303 65 V C -0.953 175.380 176.094 0.398 0.000 1.046 65 V CA 1.041 63.476 62.300 0.226 0.000 1.126 65 V CB 0.148 32.047 31.823 0.126 0.000 0.934 65 V HN -0.479 7.707 8.190 0.141 0.088 0.487 66 H N 7.771 126.927 119.070 0.144 0.000 2.894 66 H HA 0.617 5.430 4.556 0.187 -0.146 0.368 66 H C -0.898 174.578 175.328 0.247 0.000 1.181 66 H CA -1.399 54.779 56.048 0.216 0.000 1.146 66 H CB 4.927 34.861 29.762 0.287 0.000 1.839 66 H HN 0.644 9.133 8.280 0.348 0.000 0.557 67 S N -1.659 114.239 115.700 0.330 0.000 2.535 67 S HA 0.335 5.093 4.470 0.306 -0.104 0.272 67 S C -2.445 172.173 174.600 0.030 0.000 1.149 67 S CA -0.225 58.103 58.200 0.213 0.000 0.888 67 S CB 3.039 66.287 63.200 0.080 0.000 1.110 67 S HN 0.152 8.619 8.310 0.262 0.000 0.463 68 L N 5.914 127.029 121.223 -0.181 0.000 2.345 68 L HA 0.497 4.669 4.340 -0.497 -0.130 0.274 68 L C -1.560 175.096 176.870 -0.358 0.000 0.999 68 L CA -0.485 54.018 54.840 -0.561 0.000 0.849 68 L CB 2.238 43.413 42.059 -1.474 0.000 1.220 68 L HN -0.146 8.049 8.230 -0.058 0.000 0.422 69 I N 6.714 127.132 120.570 -0.254 0.000 2.437 69 I HA 0.456 4.753 4.170 -0.181 -0.236 0.298 69 I C -1.052 174.930 176.117 -0.224 0.000 0.984 69 I CA -1.179 60.006 61.300 -0.193 0.000 1.214 69 I CB 2.679 40.602 38.000 -0.130 0.000 1.365 69 I HN 0.648 8.717 8.210 -0.235 0.000 0.469 70 I N 4.840 125.274 120.570 -0.227 0.000 2.533 70 I HA 0.496 4.634 4.170 -0.386 -0.199 0.290 70 I C -1.819 174.168 176.117 -0.217 0.000 1.056 70 I CA -1.213 59.900 61.300 -0.313 0.000 1.057 70 I CB 3.498 41.270 38.000 -0.380 0.000 1.240 70 I HN 0.567 8.666 8.210 -0.185 0.000 0.423 71 E N 5.414 125.487 120.200 -0.211 0.000 2.647 71 E HA 0.452 4.731 4.350 -0.119 0.000 0.320 71 E C -2.600 173.935 176.600 -0.109 0.000 0.951 71 E CA -2.378 53.943 56.400 -0.132 0.000 0.809 71 E CB 4.344 33.986 29.700 -0.096 0.000 1.295 71 E HN -0.172 8.030 8.360 -0.263 0.000 0.407 72 P HA 0.099 4.479 4.420 -0.067 0.000 0.282 72 P C -1.972 175.271 177.300 -0.096 0.000 1.286 72 P CA -0.878 62.179 63.100 -0.073 0.000 0.777 72 P CB 1.101 32.775 31.700 -0.044 0.000 1.184 73 V N -0.960 118.914 119.914 -0.065 0.000 2.495 73 V HA 0.434 4.700 4.120 -0.086 -0.198 0.298 73 V C 0.395 176.478 176.094 -0.018 0.000 1.031 73 V CA -1.816 60.451 62.300 -0.055 0.000 0.871 73 V CB 2.257 34.055 31.823 -0.041 0.000 0.988 73 V HN 0.169 8.330 8.190 -0.048 0.000 0.432 74 T N 3.251 117.807 114.554 0.003 0.000 2.937 74 T HA 0.406 4.762 4.350 0.010 0.000 0.283 74 T C 0.879 175.596 174.700 0.030 0.000 1.012 74 T CA -2.321 59.790 62.100 0.019 0.000 0.997 74 T CB 2.396 71.283 68.868 0.032 0.000 1.136 74 T HN 0.476 9.225 8.240 0.005 -0.506 0.551 75 S N 0.460 116.175 115.700 0.025 0.000 2.423 75 S HA -0.314 4.170 4.470 0.025 0.000 0.231 75 S C 1.777 176.394 174.600 0.029 0.000 1.014 75 S CA 2.841 61.055 58.200 0.024 0.000 0.965 75 S CB -0.395 62.815 63.200 0.015 0.000 0.785 75 S HN 0.384 8.706 8.310 0.020 0.000 0.495 76 R N -2.146 118.374 120.500 0.034 0.000 2.189 76 R HA -0.174 4.175 4.340 0.014 0.000 0.218 76 R C -0.025 176.306 176.300 0.051 0.000 1.074 76 R CA 1.959 58.078 56.100 0.031 0.000 0.991 76 R CB -0.691 29.628 30.300 0.032 0.000 0.883 76 R HN -0.115 8.149 8.270 0.035 0.027 0.457 77 D N -0.717 119.738 120.400 0.092 0.000 2.218 77 D HA -0.167 4.613 4.640 0.233 0.000 0.204 77 D C -0.141 176.251 176.300 0.153 0.000 0.976 77 D CA 2.112 56.213 54.000 0.169 0.000 0.853 77 D CB 0.042 40.934 40.800 0.153 0.000 0.939 77 D HN -0.588 7.666 8.370 0.078 0.162 0.481 78 A N -1.501 121.369 122.820 0.084 0.000 2.450 78 A HA -0.093 4.380 4.320 0.124 -0.078 0.255 78 A C -0.719 176.859 177.584 -0.010 0.000 1.096 78 A CA 1.084 53.161 52.037 0.066 0.000 0.778 78 A CB 0.186 19.214 19.000 0.046 0.000 1.031 78 A HN -0.851 7.309 8.150 0.064 0.029 0.494 79 G N 0.790 109.569 108.800 -0.035 0.000 2.392 79 G HA2 0.137 4.056 3.960 -0.068 0.000 0.260 79 G HA3 0.137 3.970 3.960 -0.211 0.000 0.260 79 G C -2.371 172.458 174.900 -0.118 0.000 1.226 79 G CA -0.148 44.879 45.100 -0.121 0.000 0.913 79 G HN -0.631 7.687 8.290 0.048 0.000 0.483 80 I N 1.211 121.673 120.570 -0.181 0.000 2.405 80 I HA 0.658 5.082 4.170 0.013 -0.247 0.280 80 I C -0.741 175.288 176.117 -0.146 0.000 1.027 80 I CA -2.642 58.604 61.300 -0.090 0.000 1.161 80 I CB -0.151 37.818 38.000 -0.052 0.000 1.300 80 I HN -0.148 7.933 8.210 -0.215 0.000 0.463 81 Y N 8.265 128.594 120.300 0.048 0.000 2.486 81 Y HA 0.216 5.017 4.550 0.067 -0.211 0.348 81 Y C 0.456 176.271 175.900 -0.143 0.000 1.000 81 Y CA -0.296 57.838 58.100 0.057 0.000 1.253 81 Y CB -0.199 38.407 38.460 0.242 0.000 1.140 81 Y HN -0.209 8.239 8.280 0.279 0.000 0.526 82 T N 7.578 122.077 114.554 -0.092 0.000 2.770 82 T HA 0.462 4.712 4.350 -0.495 -0.197 0.297 82 T C -0.991 173.458 174.700 -0.417 0.000 0.997 82 T CA -0.207 61.703 62.100 -0.316 0.000 0.949 82 T CB 0.740 69.492 68.868 -0.193 0.000 0.941 82 T HN 0.168 8.392 8.240 -0.028 0.000 0.457 83 C N 7.620 126.411 119.300 -0.849 0.000 2.355 83 C HA 0.366 4.756 4.460 -0.461 -0.207 0.332 83 C C -1.320 173.414 174.990 -0.426 0.000 1.255 83 C CA -2.589 56.003 59.018 -0.711 0.000 1.792 83 C CB 2.065 29.196 27.740 -1.015 0.000 2.300 83 C HN -0.086 7.305 8.230 -1.398 0.000 0.515 84 I N 7.624 128.083 120.570 -0.184 0.000 2.411 84 I HA 0.342 4.712 4.170 0.023 -0.187 0.284 84 I C -1.694 174.439 176.117 0.026 0.000 1.012 84 I CA -1.092 60.188 61.300 -0.033 0.000 1.119 84 I CB 2.211 40.185 38.000 -0.042 0.000 1.261 84 I HN -0.261 7.834 8.210 -0.191 0.000 0.448 85 A N 8.743 131.632 122.820 0.115 0.000 2.269 85 A HA 0.598 5.099 4.320 -0.021 -0.193 0.302 85 A C -0.882 176.681 177.584 -0.034 0.000 1.266 85 A CA -1.756 50.282 52.037 0.001 0.000 0.894 85 A CB 1.508 20.420 19.000 -0.147 0.000 1.147 85 A HN 1.002 9.199 8.150 0.235 0.094 0.537 86 T N 7.942 122.476 114.554 -0.033 0.000 2.772 86 T HA 0.392 4.860 4.350 -0.021 -0.130 0.288 86 T C -1.215 173.468 174.700 -0.028 0.000 0.994 86 T CA -0.351 61.735 62.100 -0.024 0.000 0.951 86 T CB 1.194 70.056 68.868 -0.010 0.000 0.933 86 T HN 0.811 8.931 8.240 -0.032 0.101 0.447 87 N N 6.547 125.229 118.700 -0.028 0.000 2.362 87 N HA 0.243 4.971 4.740 -0.019 0.000 0.299 87 N C 0.043 175.542 175.510 -0.018 0.000 1.170 87 N CA -1.722 51.315 53.050 -0.022 0.000 0.825 87 N CB 2.570 41.044 38.487 -0.021 0.000 1.299 87 N HN 0.488 8.745 8.380 -0.027 0.107 0.502 88 R N 3.473 123.962 120.500 -0.019 0.000 2.226 88 R HA -0.196 4.132 4.340 -0.021 0.000 0.246 88 R C 0.327 176.606 176.300 -0.033 0.000 1.161 88 R CA 2.079 58.163 56.100 -0.026 0.000 0.997 88 R CB -0.404 29.876 30.300 -0.032 0.000 0.870 88 R HN 0.517 8.778 8.270 -0.015 0.000 0.465 89 A N -5.227 117.574 122.820 -0.032 0.000 1.871 89 A HA -0.039 4.252 4.320 -0.049 0.000 0.211 89 A C -0.928 176.645 177.584 -0.017 0.000 1.207 89 A CA 1.349 53.366 52.037 -0.033 0.000 0.620 89 A CB 0.638 19.623 19.000 -0.024 0.000 0.860 89 A HN 0.430 8.499 8.150 -0.024 0.067 0.450 90 G N -5.017 103.778 108.800 -0.009 0.000 2.726 90 G HA2 0.119 4.076 3.960 -0.006 0.000 0.198 90 G HA3 0.119 4.080 3.960 0.002 0.000 0.198 90 G C -3.141 171.755 174.900 -0.006 0.000 1.195 90 G CA 0.096 45.193 45.100 -0.004 0.000 0.951 90 G HN -0.654 7.630 8.290 -0.010 0.000 0.532 91 Q N -0.773 119.028 119.800 0.001 0.000 2.391 91 Q HA 0.771 5.309 4.340 -0.010 -0.204 0.279 91 Q C -1.947 174.068 176.000 0.025 0.000 1.028 91 Q CA -1.140 54.665 55.803 0.004 0.000 0.836 91 Q CB 3.933 32.675 28.738 0.007 0.000 1.414 91 Q HN 0.026 8.301 8.270 0.008 0.000 0.397 92 N N 3.125 121.852 118.700 0.044 0.000 2.525 92 N HA 0.482 5.285 4.740 0.106 0.000 0.270 92 N C -2.550 173.093 175.510 0.222 0.000 1.321 92 N CA -0.414 52.710 53.050 0.122 0.000 0.797 92 N CB 4.258 42.811 38.487 0.109 0.000 1.529 92 N HN 0.642 8.925 8.380 0.029 0.115 0.491 93 S N -1.359 114.498 115.700 0.262 0.000 2.596 93 S HA 0.902 5.670 4.470 0.172 -0.195 0.270 93 S C -1.999 172.695 174.600 0.158 0.000 1.155 93 S CA -1.211 57.081 58.200 0.153 0.000 0.827 93 S CB 2.457 65.655 63.200 -0.004 0.000 1.130 93 S HN 0.044 8.501 8.310 0.244 0.000 0.467 94 F N 0.650 120.518 119.950 -0.136 0.000 2.686 94 F HA 0.531 5.005 4.527 -0.088 0.000 0.311 94 F C -2.744 172.968 175.800 -0.147 0.000 1.128 94 F CA -1.407 56.486 58.000 -0.178 0.000 0.946 94 F CB 2.908 41.688 39.000 -0.367 0.000 1.336 94 F HN -0.053 7.916 8.300 -0.552 0.000 0.457 95 S N -0.164 115.621 115.700 0.141 0.000 2.607 95 S HA 0.397 4.808 4.470 -0.098 0.000 0.303 95 S C -1.301 173.437 174.600 0.230 0.000 1.086 95 S CA -1.122 57.117 58.200 0.064 0.000 0.995 95 S CB 2.493 65.712 63.200 0.032 0.000 1.084 95 S HN -0.068 8.387 8.310 0.243 0.000 0.507 96 L N -4.407 116.925 121.223 0.181 0.000 2.671 96 L HA 0.343 4.782 4.340 0.165 0.000 0.259 96 L C -3.084 173.891 176.870 0.175 0.000 1.021 96 L CA -0.171 54.795 54.840 0.210 0.000 0.871 96 L CB 3.053 45.303 42.059 0.319 0.000 1.472 96 L HN -0.189 8.109 8.230 0.113 0.000 0.410 97 E N -0.012 120.279 120.200 0.151 0.000 2.277 97 E HA 0.826 5.438 4.350 0.126 -0.186 0.266 97 E C -1.947 174.744 176.600 0.151 0.000 0.901 97 E CA -2.257 54.220 56.400 0.128 0.000 0.782 97 E CB 4.102 33.849 29.700 0.077 0.000 1.228 97 E HN -0.171 8.270 8.360 0.136 0.000 0.424 98 L N 4.566 125.879 121.223 0.150 0.000 2.441 98 L HA 0.350 4.763 4.340 0.121 0.000 0.270 98 L C -2.245 174.684 176.870 0.097 0.000 0.973 98 L CA -0.203 54.726 54.840 0.149 0.000 0.842 98 L CB 3.031 45.242 42.059 0.253 0.000 1.239 98 L HN -0.209 8.096 8.230 0.125 0.000 0.406 99 V N 7.017 126.972 119.914 0.069 0.000 2.439 99 V HA 0.203 4.350 4.120 0.045 0.000 0.282 99 V C -1.811 174.307 176.094 0.041 0.000 1.039 99 V CA -1.288 61.041 62.300 0.047 0.000 0.913 99 V CB 1.971 33.815 31.823 0.035 0.000 0.983 99 V HN 0.942 9.172 8.190 0.066 0.000 0.460 100 V N 7.385 127.320 119.914 0.035 0.000 2.409 100 V HA 0.532 4.893 4.120 0.024 -0.226 0.290 100 V C -1.448 174.657 176.094 0.018 0.000 1.017 100 V CA -2.344 59.972 62.300 0.027 0.000 0.841 100 V CB 2.662 34.504 31.823 0.032 0.000 1.003 100 V HN 0.233 8.443 8.190 0.033 0.000 0.426 101 A N 8.628 131.456 122.820 0.013 0.000 2.309 101 A HA 0.300 4.626 4.320 0.010 0.000 0.290 101 A C -0.973 176.616 177.584 0.007 0.000 1.206 101 A CA -1.308 50.734 52.037 0.010 0.000 0.850 101 A CB 0.864 19.869 19.000 0.008 0.000 1.118 101 A HN -0.107 8.051 8.150 0.013 0.000 0.523 102 A N 4.246 127.070 122.820 0.006 0.000 2.536 102 A HA -0.202 4.121 4.320 0.005 0.000 0.234 102 A C 0.044 177.629 177.584 0.003 0.000 1.076 102 A CA 0.214 52.254 52.037 0.005 0.000 0.769 102 A CB 0.563 19.566 19.000 0.005 0.000 1.020 102 A HN 0.421 8.576 8.150 0.007 0.000 0.508 103 K N 2.034 122.435 120.400 0.001 0.000 2.219 103 K HA -0.062 4.258 4.320 -0.001 0.000 0.258 103 K C 0.639 177.239 176.600 0.000 0.000 1.008 103 K CA 0.055 56.342 56.287 -0.000 0.000 0.928 103 K CB 0.872 33.371 32.500 -0.002 0.000 0.983 103 K HN 0.186 8.587 8.250 0.001 -0.150 0.484 104 E N 2.659 122.858 120.200 -0.000 0.000 2.110 104 E HA 0.007 4.357 4.350 0.000 0.000 0.300 104 E C -0.505 176.095 176.600 -0.000 0.000 1.278 104 E CA -0.899 55.501 56.400 -0.000 0.000 1.365 104 E CB -1.961 27.739 29.700 -0.000 0.000 1.283 104 E HN 0.278 8.638 8.360 -0.001 0.000 0.490 105 S N 2.112 117.812 115.700 -0.000 0.000 2.546 105 S HA -0.134 4.335 4.470 -0.001 0.000 0.290 105 S C 0.130 174.729 174.600 -0.000 0.000 1.262 105 S CA 1.623 59.822 58.200 -0.000 0.000 1.083 105 S CB 0.225 63.425 63.200 -0.000 0.000 0.859 105 S HN -0.327 7.922 8.310 0.000 0.061 0.495 106 G N 5.718 114.518 108.800 -0.001 0.000 2.576 106 G HA2 0.274 4.234 3.960 -0.000 0.000 0.290 106 G HA3 0.274 4.234 3.960 -0.000 0.000 0.290 106 G C -2.853 172.047 174.900 -0.001 0.000 1.442 106 G CA -0.399 44.700 45.100 -0.000 0.000 0.792 106 G HN -0.140 8.149 8.290 -0.001 0.000 0.491 107 P HA 0.026 4.446 4.420 -0.001 0.000 0.239 107 P C -0.309 176.990 177.300 -0.001 0.000 1.184 107 P CA -0.137 62.963 63.100 -0.001 0.000 0.760 107 P CB 0.452 32.151 31.700 -0.001 0.000 0.884 108 S N -0.339 115.361 115.700 -0.001 0.000 2.616 108 S HA 0.136 4.605 4.470 -0.001 0.000 0.277 108 S C -0.576 174.023 174.600 -0.001 0.000 1.234 108 S CA -0.664 57.536 58.200 -0.001 0.000 1.028 108 S CB 0.844 64.044 63.200 -0.001 0.000 0.988 108 S HN -0.151 8.049 8.310 -0.001 0.110 0.522 109 S N 3.170 118.869 115.700 -0.002 0.000 2.420 109 S HA 0.180 4.649 4.470 -0.002 0.000 0.313 109 S C 0.287 174.886 174.600 -0.002 0.000 1.079 109 S CA -0.105 58.094 58.200 -0.002 0.000 1.104 109 S CB 0.477 63.676 63.200 -0.002 0.000 0.969 109 S HN 0.108 8.417 8.310 -0.001 0.000 0.471 110 G N 0.000 108.799 108.800 -0.002 0.000 5.446 110 G HA2 0.000 nan 3.960 nan 0.000 0.244 110 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 110 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 110 G HN 0.000 8.288 8.290 -0.003 0.000 0.925