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 2yrl_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGQAD AGPDKELTLP VDSTTLDGSK SSDDQKIISY LWEKTQGPDG DATA SEQUENCE VQLENANSSV ATVTGLQVGT YVFTLTVKDE RNLQSQSSVN VIVKEESGPS DATA SEQUENCE SG 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 2 S N -0.091 115.609 115.700 -0.000 0.000 2.672 2 S HA 0.166 4.636 4.470 0.000 0.000 0.276 2 S C -0.462 174.138 174.600 0.000 0.000 1.207 2 S CA -0.326 57.874 58.200 0.000 0.000 1.002 2 S CB 1.077 64.278 63.200 0.001 0.000 0.998 2 S HN -0.138 8.172 8.310 -0.000 0.000 0.542 3 S N 1.211 116.911 115.700 0.000 0.000 2.545 3 S HA 0.095 4.565 4.470 -0.000 0.000 0.275 3 S C -0.009 174.591 174.600 0.001 0.000 1.299 3 S CA 0.164 58.364 58.200 0.000 0.000 1.048 3 S CB 0.695 63.896 63.200 0.001 0.000 0.938 3 S HN 0.233 8.544 8.310 0.001 0.000 0.496 4 G N 1.816 110.616 108.800 0.000 0.000 2.735 4 G HA2 0.099 4.060 3.960 0.001 0.000 0.204 4 G HA3 0.099 4.059 3.960 0.000 0.000 0.204 4 G C -0.489 174.411 174.900 0.000 0.000 1.218 4 G CA 0.049 45.150 45.100 0.001 0.000 0.612 4 G HN 0.428 8.717 8.290 -0.001 0.000 0.913 5 S N 2.139 117.838 115.700 -0.001 0.000 2.626 5 S HA -0.071 4.397 4.470 -0.003 0.000 0.303 5 S C 0.207 174.806 174.600 -0.001 0.000 1.256 5 S CA -0.125 58.074 58.200 -0.002 0.000 1.069 5 S CB 0.855 64.052 63.200 -0.005 0.000 0.807 5 S HN -0.189 8.120 8.310 -0.002 0.000 0.500 6 S N 6.113 121.813 115.700 -0.000 0.000 2.686 6 S HA 0.100 4.572 4.470 0.004 0.000 0.270 6 S C -0.151 174.449 174.600 0.001 0.000 1.194 6 S CA -0.566 57.636 58.200 0.003 0.000 0.990 6 S CB 1.019 64.222 63.200 0.006 0.000 1.029 6 S HN 0.059 8.369 8.310 -0.001 0.000 0.560 7 G N -0.669 108.134 108.800 0.005 0.000 2.299 7 G HA2 -0.050 3.910 3.960 0.000 0.000 0.256 7 G HA3 -0.050 3.916 3.960 0.009 0.000 0.256 7 G C -0.093 174.806 174.900 -0.003 0.000 1.259 7 G CA 0.001 45.103 45.100 0.003 0.000 0.943 7 G HN 0.055 8.350 8.290 0.008 0.000 0.479 8 Q N 4.186 123.978 119.800 -0.013 0.000 2.046 8 Q HA -0.208 4.117 4.340 -0.025 0.000 0.200 8 Q C -0.580 175.400 176.000 -0.035 0.000 0.975 8 Q CA 1.984 57.771 55.803 -0.027 0.000 0.836 8 Q CB 0.745 29.461 28.738 -0.036 0.000 0.896 8 Q HN 0.499 8.761 8.270 -0.013 0.000 0.428 9 A N -3.979 118.821 122.820 -0.033 0.000 2.385 9 A HA 0.121 4.422 4.320 -0.031 0.000 0.290 9 A C -2.709 174.870 177.584 -0.008 0.000 1.094 9 A CA -0.655 51.358 52.037 -0.039 0.000 0.729 9 A CB 1.719 20.667 19.000 -0.086 0.000 1.194 9 A HN -0.224 7.910 8.150 -0.027 0.000 0.442 10 D N 4.514 124.931 120.400 0.028 0.000 2.441 10 D HA 0.205 4.873 4.640 0.046 0.000 0.231 10 D C -0.913 175.453 176.300 0.110 0.000 1.073 10 D CA -0.559 53.477 54.000 0.059 0.000 0.850 10 D CB 2.179 43.018 40.800 0.065 0.000 1.062 10 D HN -0.132 8.262 8.370 0.039 0.000 0.524 11 A N 6.428 129.319 122.820 0.118 0.000 2.503 11 A HA 0.118 4.654 4.320 0.359 0.000 0.263 11 A C -0.286 177.453 177.584 0.260 0.000 1.360 11 A CA -0.664 51.522 52.037 0.248 0.000 0.969 11 A CB -0.826 18.294 19.000 0.201 0.000 1.000 11 A HN -0.432 7.765 8.150 0.078 0.000 0.530 12 G N -0.268 108.638 108.800 0.177 0.000 2.916 12 G HA2 -0.260 3.840 3.960 0.100 0.000 0.533 12 G HA3 -0.260 3.777 3.960 0.128 0.000 0.533 12 G C -2.602 172.363 174.900 0.108 0.000 1.516 12 G CA -0.828 44.349 45.100 0.127 0.000 0.944 12 G HN -0.782 7.615 8.290 0.155 -0.014 0.555 13 P HA 0.062 4.521 4.420 0.065 0.000 0.282 13 P C -1.388 175.957 177.300 0.076 0.000 1.286 13 P CA -0.787 62.353 63.100 0.067 0.000 0.777 13 P CB 0.944 32.673 31.700 0.049 0.000 1.184 14 D N -3.515 116.924 120.400 0.066 0.000 2.488 14 D HA -0.345 4.348 4.640 0.088 0.000 0.238 14 D C 0.015 176.355 176.300 0.068 0.000 1.138 14 D CA 0.527 54.569 54.000 0.071 0.000 0.873 14 D CB 0.125 40.959 40.800 0.057 0.000 1.183 14 D HN -0.091 8.312 8.370 0.055 0.000 0.458 15 K N 2.438 122.888 120.400 0.084 0.000 2.263 15 K HA 0.236 4.586 4.320 0.049 0.000 0.272 15 K C -1.593 175.049 176.600 0.070 0.000 1.033 15 K CA -1.307 55.022 56.287 0.071 0.000 0.884 15 K CB 1.510 34.060 32.500 0.083 0.000 1.107 15 K HN 0.042 8.355 8.250 0.106 0.000 0.460 16 E N 6.120 126.348 120.200 0.048 0.000 2.186 16 E HA 0.599 5.187 4.350 0.059 -0.202 0.255 16 E C -0.962 175.657 176.600 0.032 0.000 0.881 16 E CA -1.259 55.168 56.400 0.045 0.000 0.752 16 E CB 1.668 31.390 29.700 0.037 0.000 1.176 16 E HN 0.314 8.695 8.360 0.036 0.000 0.421 17 L N 6.034 127.278 121.223 0.036 0.000 2.334 17 L HA 0.387 4.733 4.340 0.010 0.000 0.272 17 L C -1.224 175.660 176.870 0.024 0.000 1.020 17 L CA -0.838 54.015 54.840 0.020 0.000 0.812 17 L CB 2.618 44.683 42.059 0.011 0.000 1.264 17 L HN 0.782 9.044 8.230 0.053 0.000 0.439 18 T N 3.606 118.168 114.554 0.014 0.000 2.906 18 T HA 0.240 4.782 4.350 0.022 -0.178 0.302 18 T C -0.280 174.425 174.700 0.009 0.000 1.002 18 T CA -1.133 60.976 62.100 0.015 0.000 0.988 18 T CB 1.225 70.100 68.868 0.012 0.000 0.972 18 T HN 0.105 8.348 8.240 0.006 0.000 0.447 19 L N 6.529 127.760 121.223 0.013 0.000 2.557 19 L HA -0.133 4.292 4.340 0.004 -0.082 0.308 19 L C -0.523 176.350 176.870 0.004 0.000 1.283 19 L CA 0.745 55.590 54.840 0.008 0.000 0.847 19 L CB -1.207 40.860 42.059 0.013 0.000 1.088 19 L HN -0.096 8.146 8.230 0.020 0.000 0.537 20 P HA -0.074 4.347 4.420 0.002 0.000 0.239 20 P C -0.881 176.414 177.300 -0.007 0.000 1.184 20 P CA 0.208 63.307 63.100 -0.002 0.000 0.760 20 P CB 0.048 31.745 31.700 -0.004 0.000 0.884 21 V N 2.942 122.850 119.914 -0.009 0.000 2.529 21 V HA -0.399 3.707 4.120 -0.023 0.000 0.249 21 V C -1.033 175.048 176.094 -0.021 0.000 1.021 21 V CA 1.242 63.532 62.300 -0.018 0.000 1.203 21 V CB -1.135 30.678 31.823 -0.017 0.000 1.136 21 V HN -0.796 7.298 8.190 -0.006 0.092 0.474 22 D N 2.707 123.090 120.400 -0.029 0.000 2.894 22 D HA 0.136 4.756 4.640 -0.034 0.000 0.248 22 D C -1.254 175.005 176.300 -0.069 0.000 1.291 22 D CA -1.621 52.355 54.000 -0.039 0.000 0.840 22 D CB -0.290 40.493 40.800 -0.027 0.000 1.044 22 D HN -0.336 8.013 8.370 -0.028 0.004 0.484 23 S N -1.674 113.980 115.700 -0.075 0.000 2.535 23 S HA 0.733 5.328 4.470 -0.128 -0.202 0.272 23 S C -1.097 173.438 174.600 -0.108 0.000 1.149 23 S CA -1.186 56.952 58.200 -0.103 0.000 0.888 23 S CB 2.397 65.543 63.200 -0.091 0.000 1.110 23 S HN -0.596 7.596 8.310 -0.060 0.082 0.463 24 T N 0.831 115.295 114.554 -0.150 0.000 2.812 24 T HA 0.412 4.689 4.350 -0.120 0.000 0.294 24 T C -2.052 172.516 174.700 -0.220 0.000 1.159 24 T CA -1.118 60.888 62.100 -0.156 0.000 1.008 24 T CB 2.564 71.351 68.868 -0.136 0.000 1.289 24 T HN 0.576 8.707 8.240 -0.182 0.000 0.514 25 T N 1.404 115.829 114.554 -0.216 0.000 2.881 25 T HA 0.501 4.791 4.350 -0.345 -0.148 0.291 25 T C -0.371 174.141 174.700 -0.314 0.000 0.990 25 T CA -0.979 60.955 62.100 -0.277 0.000 0.976 25 T CB 1.451 70.198 68.868 -0.203 0.000 0.970 25 T HN 0.041 8.180 8.240 -0.168 0.000 0.438 26 L N 5.606 126.517 121.223 -0.520 0.000 2.352 26 L HA 0.198 4.350 4.340 -0.313 0.000 0.272 26 L C -1.328 175.280 176.870 -0.437 0.000 1.109 26 L CA -0.869 53.620 54.840 -0.586 0.000 0.952 26 L CB -0.950 40.353 42.059 -1.260 0.000 1.314 26 L HN 0.692 8.536 8.230 -0.644 0.000 0.427 27 D N 4.135 124.438 120.400 -0.162 0.000 2.352 27 D HA 0.021 4.613 4.640 -0.079 0.000 0.245 27 D C 0.304 176.672 176.300 0.114 0.000 1.224 27 D CA 0.026 54.000 54.000 -0.044 0.000 0.879 27 D CB 0.606 41.383 40.800 -0.040 0.000 1.057 27 D HN -0.252 8.037 8.370 -0.134 0.000 0.491 28 G N 4.861 113.812 108.800 0.252 0.000 3.707 28 G HA2 0.282 4.412 3.960 0.283 0.000 0.286 28 G HA3 0.282 4.560 3.960 0.530 0.000 0.286 28 G C 0.233 175.279 174.900 0.243 0.000 1.112 28 G CA -0.524 44.782 45.100 0.343 0.000 0.861 28 G HN 0.365 8.795 8.290 0.233 0.000 0.534 29 S N 1.753 117.536 115.700 0.140 0.000 2.419 29 S HA -0.202 4.334 4.470 0.110 0.000 0.233 29 S C 0.932 175.600 174.600 0.114 0.000 1.016 29 S CA 2.649 60.910 58.200 0.102 0.000 0.974 29 S CB -0.021 63.203 63.200 0.040 0.000 0.786 29 S HN 0.114 8.768 8.310 0.104 -0.282 0.492 30 K N -0.657 119.805 120.400 0.104 0.000 3.001 30 K HA 0.091 4.455 4.320 0.073 0.000 0.257 30 K C -0.667 175.986 176.600 0.089 0.000 1.290 30 K CA -0.814 55.523 56.287 0.083 0.000 1.252 30 K CB -2.120 30.418 32.500 0.064 0.000 1.656 30 K HN 0.102 8.387 8.250 0.107 0.029 0.351 31 S N -1.045 114.720 115.700 0.108 0.000 2.441 31 S HA -0.015 4.573 4.470 0.069 -0.076 0.224 31 S C -0.353 174.272 174.600 0.042 0.000 1.043 31 S CA 1.302 59.550 58.200 0.079 0.000 0.948 31 S CB 1.211 64.468 63.200 0.095 0.000 0.810 31 S HN -0.220 8.093 8.310 0.134 0.078 0.504 32 S N -1.911 113.818 115.700 0.048 0.000 2.667 32 S HA 0.272 4.752 4.470 0.017 0.000 0.292 32 S C -1.545 173.074 174.600 0.032 0.000 1.126 32 S CA -0.784 57.432 58.200 0.027 0.000 0.881 32 S CB 3.108 66.317 63.200 0.014 0.000 1.132 32 S HN -0.505 7.848 8.310 0.072 0.000 0.492 33 D N 1.161 121.574 120.400 0.022 0.000 3.084 33 D HA 0.126 4.781 4.640 0.026 0.000 0.294 33 D C 0.676 176.986 176.300 0.018 0.000 1.165 33 D CA 1.589 55.602 54.000 0.021 0.000 1.008 33 D CB 1.127 41.937 40.800 0.017 0.000 1.266 33 D HN 0.611 8.990 8.370 0.015 0.000 0.449 34 D N -0.350 120.057 120.400 0.012 0.000 2.320 34 D HA 0.026 4.673 4.640 0.011 0.000 0.228 34 D C -0.365 175.940 176.300 0.009 0.000 0.978 34 D CA 1.934 55.940 54.000 0.010 0.000 0.905 34 D CB 0.480 41.284 40.800 0.006 0.000 1.051 34 D HN 0.238 8.614 8.370 0.010 0.000 0.471 35 Q N 1.654 121.457 119.800 0.004 0.000 2.324 35 Q HA -0.072 4.268 4.340 0.001 0.000 0.257 35 Q C -0.525 175.476 176.000 0.002 0.000 1.080 35 Q CA 0.051 55.853 55.803 -0.000 0.000 0.907 35 Q CB -0.474 28.259 28.738 -0.009 0.000 1.274 35 Q HN 0.145 8.417 8.270 0.002 0.000 0.434 36 K N 3.894 124.300 120.400 0.009 0.000 2.285 36 K HA -0.173 4.167 4.320 0.034 0.000 0.255 36 K C -0.774 175.826 176.600 0.001 0.000 1.000 36 K CA 1.108 57.408 56.287 0.022 0.000 0.887 36 K CB 0.848 33.367 32.500 0.031 0.000 0.997 36 K HN -0.010 8.245 8.250 0.010 0.000 0.510 37 I N -2.790 117.788 120.570 0.012 0.000 2.509 37 I HA 0.238 4.439 4.170 -0.098 -0.090 0.293 37 I C -0.243 175.848 176.117 -0.043 0.000 1.020 37 I CA -0.883 60.369 61.300 -0.081 0.000 1.088 37 I CB 2.555 40.426 38.000 -0.215 0.000 1.267 37 I HN 0.267 8.517 8.210 0.067 0.000 0.430 38 I N 0.652 121.168 120.570 -0.091 0.000 3.424 38 I HA 0.459 4.690 4.170 0.102 0.000 0.339 38 I C -1.565 174.517 176.117 -0.058 0.000 1.549 38 I CA -0.577 60.719 61.300 -0.006 0.000 1.049 38 I CB 0.130 38.135 38.000 0.009 0.000 1.439 38 I HN 0.063 8.196 8.210 -0.128 0.000 0.500 39 S N -0.237 115.293 115.700 -0.283 0.000 2.543 39 S HA 0.196 4.646 4.470 -0.034 0.000 0.273 39 S C -1.804 172.443 174.600 -0.588 0.000 1.152 39 S CA 0.286 58.337 58.200 -0.248 0.000 0.910 39 S CB 3.383 66.470 63.200 -0.189 0.000 1.105 39 S HN -0.577 7.327 8.310 -0.570 0.064 0.465 40 Y N 2.228 122.521 120.300 -0.013 0.000 2.401 40 Y HA 0.155 4.649 4.550 -0.092 0.000 0.330 40 Y C -2.261 173.621 175.900 -0.029 0.000 1.071 40 Y CA -0.138 57.946 58.100 -0.027 0.000 1.049 40 Y CB 3.506 42.005 38.460 0.063 0.000 1.239 40 Y HN 0.379 8.730 8.280 0.119 0.000 0.437 41 L N 2.504 123.712 121.223 -0.025 0.000 2.476 41 L HA 0.428 4.935 4.340 0.110 -0.101 0.269 41 L C -2.428 174.347 176.870 -0.158 0.000 0.965 41 L CA -0.205 54.625 54.840 -0.016 0.000 0.845 41 L CB 3.784 45.824 42.059 -0.033 0.000 1.259 41 L HN -0.031 8.090 8.230 -0.182 0.000 0.403 42 W N 6.582 127.931 121.300 0.083 0.000 2.411 42 W HA 0.378 5.237 4.660 0.106 -0.136 0.317 42 W C -0.748 175.840 176.519 0.114 0.000 1.030 42 W CA -1.218 56.179 57.345 0.087 0.000 1.239 42 W CB 1.694 31.174 29.460 0.033 0.000 1.304 42 W HN -0.016 8.351 8.180 0.312 0.000 0.437 43 E N 2.131 122.554 120.200 0.372 0.000 2.383 43 E HA 0.290 4.837 4.350 0.330 0.000 0.275 43 E C -2.180 174.654 176.600 0.390 0.000 0.918 43 E CA -1.721 54.871 56.400 0.319 0.000 0.764 43 E CB 4.288 34.091 29.700 0.170 0.000 1.252 43 E HN 0.059 8.620 8.360 0.335 0.000 0.449 44 K N 4.738 125.338 120.400 0.332 0.000 2.263 44 K HA 0.131 4.590 4.320 -0.019 -0.151 0.282 44 K C 0.330 176.933 176.600 0.005 0.000 1.089 44 K CA 0.177 56.523 56.287 0.098 0.000 0.907 44 K CB 0.515 33.044 32.500 0.049 0.000 1.148 44 K HN 0.388 8.818 8.250 0.299 0.000 0.470 45 T N 6.214 120.747 114.554 -0.036 0.000 2.732 45 T HA -0.134 4.214 4.350 -0.003 0.000 0.261 45 T C 0.640 175.301 174.700 -0.065 0.000 1.040 45 T CA 1.881 63.962 62.100 -0.030 0.000 1.145 45 T CB 0.405 69.260 68.868 -0.021 0.000 0.866 45 T HN 0.776 8.900 8.240 -0.050 0.086 0.427 46 Q N -0.152 119.576 119.800 -0.119 0.000 2.486 46 Q HA 0.274 4.555 4.340 -0.098 0.000 0.274 46 Q C -0.856 175.023 176.000 -0.202 0.000 1.076 46 Q CA -1.040 54.684 55.803 -0.132 0.000 0.872 46 Q CB 3.957 32.625 28.738 -0.116 0.000 1.383 46 Q HN -0.729 7.448 8.270 -0.155 0.000 0.478 47 G N -1.576 107.088 108.800 -0.226 0.000 2.663 47 G HA2 -0.193 3.591 3.960 -0.432 0.000 0.686 47 G HA3 -0.193 3.484 3.960 -0.513 -0.025 0.686 47 G C -2.650 172.088 174.900 -0.271 0.000 1.288 47 G CA -0.795 44.076 45.100 -0.383 0.000 0.836 47 G HN 0.002 8.184 8.290 -0.180 0.000 0.584 48 P HA 0.039 4.408 4.420 -0.085 0.000 0.271 48 P C -1.224 176.109 177.300 0.055 0.000 1.216 48 P CA -0.447 62.584 63.100 -0.114 0.000 0.776 48 P CB 0.923 32.560 31.700 -0.105 0.000 0.881 49 D N 0.764 121.197 120.400 0.054 0.000 2.325 49 D HA -0.119 4.590 4.640 0.115 0.000 0.251 49 D C 0.075 176.439 176.300 0.107 0.000 1.196 49 D CA 0.496 54.548 54.000 0.087 0.000 0.866 49 D CB 0.428 41.259 40.800 0.051 0.000 1.101 49 D HN -0.050 8.332 8.370 0.020 0.000 0.476 50 G N 4.446 113.328 108.800 0.136 0.000 4.204 50 G HA2 -0.100 3.908 3.960 0.079 0.000 0.198 50 G HA3 -0.100 3.929 3.960 0.114 0.000 0.198 50 G C -0.480 174.477 174.900 0.096 0.000 0.964 50 G CA 0.253 45.418 45.100 0.108 0.000 0.914 50 G HN 0.240 8.626 8.290 0.161 0.000 0.317 51 V N 1.021 121.006 119.914 0.120 0.000 3.239 51 V HA -0.233 4.123 4.120 -0.007 -0.239 0.297 51 V C -0.497 175.627 176.094 0.051 0.000 1.206 51 V CA 0.415 62.739 62.300 0.041 0.000 1.325 51 V CB 0.045 31.862 31.823 -0.010 0.000 0.981 51 V HN -0.110 8.203 8.190 0.204 0.000 0.513 52 Q N 2.494 122.295 119.800 0.002 0.000 2.333 52 Q HA 0.295 4.652 4.340 0.029 0.000 0.268 52 Q C -1.799 174.181 176.000 -0.034 0.000 1.007 52 Q CA -1.623 54.180 55.803 -0.000 0.000 0.810 52 Q CB 2.369 31.099 28.738 -0.013 0.000 1.264 52 Q HN 0.381 8.524 8.270 -0.034 0.106 0.452 53 L N 5.827 127.045 121.223 -0.010 0.000 2.289 53 L HA 0.554 5.030 4.340 -0.131 -0.215 0.285 53 L C 0.086 176.927 176.870 -0.048 0.000 1.049 53 L CA -0.626 54.182 54.840 -0.053 0.000 0.804 53 L CB 1.685 43.750 42.059 0.011 0.000 1.195 53 L HN 0.547 8.795 8.230 0.030 0.000 0.428 54 E N 3.760 123.903 120.200 -0.094 0.000 2.199 54 E HA 0.259 4.585 4.350 -0.040 0.000 0.269 54 E C -0.545 176.006 176.600 -0.082 0.000 0.899 54 E CA -1.369 54.987 56.400 -0.073 0.000 0.772 54 E CB 2.547 32.198 29.700 -0.082 0.000 1.155 54 E HN 0.766 8.927 8.360 -0.150 0.109 0.408 55 N N 0.838 119.514 118.700 -0.039 0.000 2.747 55 N HA -0.417 4.322 4.740 -0.002 0.000 0.249 55 N C -0.530 174.993 175.510 0.020 0.000 1.107 55 N CA 0.824 53.860 53.050 -0.024 0.000 0.707 55 N CB -0.677 37.771 38.487 -0.064 0.000 1.054 55 N HN 0.651 9.018 8.380 -0.022 0.000 0.555 56 A N -1.989 120.870 122.820 0.066 0.000 2.032 56 A HA -0.356 4.098 4.320 0.223 0.000 0.221 56 A C 0.600 178.358 177.584 0.289 0.000 1.165 56 A CA 2.514 54.671 52.037 0.199 0.000 0.645 56 A CB -0.159 18.953 19.000 0.186 0.000 0.807 56 A HN 0.325 8.484 8.150 0.043 0.017 0.453 57 N N -3.686 115.120 118.700 0.177 0.000 2.410 57 N HA 0.034 5.086 4.740 0.207 -0.189 0.231 57 N C -1.118 174.495 175.510 0.170 0.000 1.172 57 N CA -0.010 53.145 53.050 0.175 0.000 0.849 57 N CB -0.340 38.214 38.487 0.112 0.000 1.116 57 N HN 0.036 8.457 8.380 0.118 0.030 0.485 58 S N -1.690 114.125 115.700 0.192 0.000 2.564 58 S HA 0.295 4.726 4.470 -0.065 0.000 0.274 58 S C -0.855 173.771 174.600 0.044 0.000 1.124 58 S CA -1.133 57.080 58.200 0.023 0.000 0.869 58 S CB 3.331 66.504 63.200 -0.045 0.000 1.105 58 S HN -0.625 7.737 8.310 0.291 0.122 0.472 59 S N 1.837 117.283 115.700 -0.423 0.000 2.402 59 S HA -0.322 4.183 4.470 0.060 0.000 0.233 59 S C -1.037 173.627 174.600 0.107 0.000 1.030 59 S CA 2.834 60.873 58.200 -0.268 0.000 1.003 59 S CB -0.025 62.826 63.200 -0.582 0.000 0.813 59 S HN 0.236 8.128 8.310 -0.697 0.000 0.477 60 V N -0.642 119.223 119.914 -0.081 0.000 2.313 60 V HA 0.276 4.461 4.120 -0.212 -0.192 0.278 60 V C -0.752 175.153 176.094 -0.315 0.000 1.017 60 V CA -2.290 59.897 62.300 -0.188 0.000 0.823 60 V CB -0.218 31.513 31.823 -0.154 0.000 1.010 60 V HN -0.701 7.384 8.190 -0.134 0.024 0.443 61 A N 8.478 130.909 122.820 -0.648 0.000 2.311 61 A HA 0.691 4.916 4.320 -0.379 -0.132 0.334 61 A C -1.415 175.841 177.584 -0.547 0.000 1.139 61 A CA -2.005 49.647 52.037 -0.641 0.000 0.830 61 A CB 3.803 22.203 19.000 -1.000 0.000 1.234 61 A HN 0.046 7.650 8.150 -0.911 0.000 0.483 62 T N 2.123 116.444 114.554 -0.388 0.000 2.848 62 T HA 0.542 4.815 4.350 -0.364 -0.142 0.285 62 T C -1.296 173.219 174.700 -0.308 0.000 0.995 62 T CA -0.603 61.303 62.100 -0.324 0.000 0.970 62 T CB 2.263 71.002 68.868 -0.216 0.000 0.976 62 T HN 0.111 8.161 8.240 -0.316 0.000 0.441 63 V N 8.991 128.703 119.914 -0.337 0.000 2.378 63 V HA 0.712 4.937 4.120 -0.236 -0.246 0.288 63 V C -0.660 175.310 176.094 -0.206 0.000 1.016 63 V CA -1.688 60.433 62.300 -0.298 0.000 0.840 63 V CB 1.607 33.152 31.823 -0.462 0.000 0.994 63 V HN 0.572 8.552 8.190 -0.349 0.000 0.431 64 T N 2.871 117.339 114.554 -0.144 0.000 2.952 64 T HA 0.538 4.925 4.350 -0.118 -0.107 0.286 64 T C 0.799 175.444 174.700 -0.092 0.000 1.024 64 T CA -2.459 59.576 62.100 -0.109 0.000 1.029 64 T CB 2.594 71.414 68.868 -0.081 0.000 1.094 64 T HN 0.770 8.935 8.240 -0.125 0.000 0.515 65 G N 0.897 109.652 108.800 -0.074 0.000 2.248 65 G HA2 -0.429 3.512 3.960 -0.033 0.000 0.263 65 G HA3 -0.429 3.512 3.960 -0.032 0.000 0.263 65 G C -1.402 173.452 174.900 -0.076 0.000 1.082 65 G CA 0.352 45.422 45.100 -0.050 0.000 0.863 65 G HN 0.039 8.286 8.290 -0.071 0.000 0.495 66 L N -0.597 120.555 121.223 -0.118 0.000 2.350 66 L HA -0.096 4.037 4.340 -0.344 0.000 0.275 66 L C -1.085 175.782 176.870 -0.006 0.000 1.099 66 L CA 0.489 55.217 54.840 -0.187 0.000 0.808 66 L CB 0.783 42.698 42.059 -0.240 0.000 1.149 66 L HN -0.447 7.615 8.230 -0.102 0.108 0.442 67 Q N 1.333 121.219 119.800 0.143 0.000 2.496 67 Q HA 0.234 4.633 4.340 0.099 0.000 0.286 67 Q C -0.923 175.211 176.000 0.223 0.000 1.103 67 Q CA -2.111 53.794 55.803 0.170 0.000 0.813 67 Q CB 4.116 32.951 28.738 0.161 0.000 1.444 67 Q HN -0.250 8.171 8.270 0.250 0.000 0.443 68 V N 1.788 121.778 119.914 0.128 0.000 2.459 68 V HA -0.413 3.978 4.120 0.106 -0.207 0.255 68 V C -0.011 176.133 176.094 0.084 0.000 1.015 68 V CA 1.352 63.711 62.300 0.099 0.000 1.163 68 V CB -1.836 30.020 31.823 0.055 0.000 1.109 68 V HN 0.338 8.585 8.190 0.095 0.000 0.473 69 G N 7.224 116.088 108.800 0.106 0.000 2.490 69 G HA2 0.154 4.088 3.960 -0.044 0.000 0.308 69 G HA3 0.154 4.030 3.960 -0.140 0.000 0.308 69 G C -2.829 172.038 174.900 -0.056 0.000 1.286 69 G CA 0.027 45.106 45.100 -0.035 0.000 0.825 69 G HN -0.431 7.965 8.290 0.178 0.000 0.479 70 T N 2.488 116.894 114.554 -0.246 0.000 2.791 70 T HA 0.500 5.009 4.350 -0.005 -0.161 0.288 70 T C -1.900 172.574 174.700 -0.376 0.000 0.999 70 T CA -0.448 61.550 62.100 -0.171 0.000 0.952 70 T CB 1.294 70.092 68.868 -0.117 0.000 0.938 70 T HN -0.134 7.906 8.240 -0.334 0.000 0.444 71 Y N 6.155 126.406 120.300 -0.082 0.000 2.328 71 Y HA 0.099 4.462 4.550 -0.311 0.000 0.333 71 Y C -1.175 174.475 175.900 -0.416 0.000 0.958 71 Y CA -1.465 56.465 58.100 -0.283 0.000 1.167 71 Y CB 1.770 40.115 38.460 -0.192 0.000 1.151 71 Y HN 0.528 8.940 8.280 0.220 0.000 0.470 72 V N 4.140 123.825 119.914 -0.383 0.000 2.328 72 V HA 0.309 4.578 4.120 -0.077 -0.195 0.278 72 V C -1.119 174.761 176.094 -0.355 0.000 1.021 72 V CA -0.873 61.281 62.300 -0.242 0.000 0.838 72 V CB 0.463 32.218 31.823 -0.114 0.000 0.999 72 V HN -0.121 7.734 8.190 -0.380 0.107 0.447 73 F N 7.461 127.524 119.950 0.188 0.000 2.388 73 F HA 0.572 5.405 4.527 0.202 -0.184 0.358 73 F C 0.167 176.079 175.800 0.186 0.000 1.122 73 F CA -1.871 56.273 58.000 0.239 0.000 1.056 73 F CB 1.806 41.029 39.000 0.371 0.000 1.155 73 F HN -0.133 8.325 8.300 0.262 0.000 0.461 74 T N 6.097 120.786 114.554 0.225 0.000 2.806 74 T HA 0.087 4.570 4.350 0.035 -0.111 0.290 74 T C -1.648 172.973 174.700 -0.132 0.000 0.966 74 T CA 0.664 62.791 62.100 0.044 0.000 1.060 74 T CB 0.816 69.690 68.868 0.010 0.000 0.927 74 T HN 0.756 9.129 8.240 0.222 0.000 0.485 75 L N 8.795 129.816 121.223 -0.337 0.000 2.277 75 L HA 0.801 4.867 4.340 -0.846 -0.234 0.284 75 L C -1.213 175.427 176.870 -0.382 0.000 1.028 75 L CA -1.736 52.696 54.840 -0.678 0.000 0.835 75 L CB 1.905 43.330 42.059 -1.057 0.000 1.215 75 L HN 0.531 8.498 8.230 -0.224 0.129 0.425 76 T N 10.806 125.178 114.554 -0.304 0.000 2.753 76 T HA 0.364 4.804 4.350 -0.177 -0.196 0.297 76 T C -0.771 173.800 174.700 -0.215 0.000 0.981 76 T CA 0.618 62.598 62.100 -0.199 0.000 0.956 76 T CB 0.180 68.973 68.868 -0.125 0.000 0.936 76 T HN -0.197 7.852 8.240 -0.319 0.000 0.463 77 V N 1.215 120.995 119.914 -0.222 0.000 3.158 77 V HA 0.708 4.723 4.120 -0.299 -0.074 0.315 77 V C -2.406 173.564 176.094 -0.207 0.000 1.148 77 V CA -3.567 58.566 62.300 -0.278 0.000 1.042 77 V CB 3.265 34.862 31.823 -0.376 0.000 1.101 77 V HN -0.258 7.814 8.190 -0.196 0.000 0.448 78 K N -1.165 119.100 120.400 -0.225 0.000 2.502 78 K HA 0.848 5.362 4.320 -0.123 -0.268 0.257 78 K C -1.367 175.148 176.600 -0.142 0.000 0.938 78 K CA -1.573 54.624 56.287 -0.148 0.000 0.819 78 K CB 4.688 37.122 32.500 -0.110 0.000 1.333 78 K HN -0.196 7.867 8.250 -0.312 0.000 0.434 79 D N 0.296 120.639 120.400 -0.095 0.000 2.494 79 D HA 0.343 4.933 4.640 -0.083 0.000 0.259 79 D C 0.419 176.689 176.300 -0.049 0.000 1.109 79 D CA -1.067 52.890 54.000 -0.072 0.000 1.040 79 D CB 2.626 43.392 40.800 -0.056 0.000 1.175 79 D HN -0.229 8.165 8.370 -0.082 -0.073 0.584 80 E N 1.283 121.463 120.200 -0.034 0.000 2.187 80 E HA -0.411 3.926 4.350 -0.021 0.000 0.199 80 E C 0.486 177.073 176.600 -0.022 0.000 1.004 80 E CA 3.157 59.544 56.400 -0.023 0.000 0.813 80 E CB 0.114 29.806 29.700 -0.014 0.000 0.736 80 E HN 0.439 8.780 8.360 -0.032 0.000 0.468 81 R N -3.911 116.574 120.500 -0.025 0.000 2.788 81 R HA 0.056 4.385 4.340 -0.018 0.000 0.264 81 R C -1.415 174.869 176.300 -0.027 0.000 1.267 81 R CA -0.762 55.325 56.100 -0.023 0.000 1.213 81 R CB -1.345 28.943 30.300 -0.020 0.000 1.256 81 R HN -0.199 8.024 8.270 -0.028 0.030 0.556 82 N N -3.938 114.743 118.700 -0.032 0.000 2.693 82 N HA -0.467 4.283 4.740 -0.042 -0.035 0.250 82 N C -1.303 174.183 175.510 -0.039 0.000 1.033 82 N CA 1.006 54.035 53.050 -0.035 0.000 0.747 82 N CB -1.575 36.896 38.487 -0.027 0.000 0.964 82 N HN -0.036 8.208 8.380 -0.031 0.117 0.540 83 L N -1.238 119.958 121.223 -0.044 0.000 2.369 83 L HA -0.155 4.163 4.340 -0.037 0.000 0.279 83 L C -0.298 176.538 176.870 -0.057 0.000 1.108 83 L CA 0.079 54.892 54.840 -0.045 0.000 0.852 83 L CB -0.034 41.999 42.059 -0.043 0.000 1.169 83 L HN -0.729 7.449 8.230 -0.046 0.026 0.452 84 Q N 5.697 125.467 119.800 -0.050 0.000 2.314 84 Q HA 0.043 4.342 4.340 -0.069 0.000 0.257 84 Q C -0.863 175.102 176.000 -0.058 0.000 0.975 84 Q CA 0.447 56.216 55.803 -0.057 0.000 0.933 84 Q CB 0.780 29.490 28.738 -0.046 0.000 1.195 84 Q HN 0.367 8.612 8.270 -0.041 0.000 0.426 85 S N 6.301 121.956 115.700 -0.074 0.000 2.599 85 S HA 0.373 4.809 4.470 -0.056 0.000 0.294 85 S C -2.658 171.891 174.600 -0.085 0.000 1.094 85 S CA -0.894 57.264 58.200 -0.071 0.000 0.931 85 S CB 2.189 65.345 63.200 -0.073 0.000 1.093 85 S HN 0.140 8.396 8.310 -0.090 0.000 0.488 86 Q N 1.513 121.270 119.800 -0.073 0.000 2.389 86 Q HA 0.415 4.856 4.340 -0.110 -0.167 0.277 86 Q C -1.685 174.274 176.000 -0.068 0.000 1.082 86 Q CA -0.995 54.760 55.803 -0.080 0.000 0.810 86 Q CB 3.777 32.480 28.738 -0.059 0.000 1.374 86 Q HN 0.214 8.449 8.270 -0.058 0.000 0.422 87 S N 3.192 118.843 115.700 -0.083 0.000 2.653 87 S HA 0.295 4.752 4.470 -0.022 0.000 0.268 87 S C -1.455 173.127 174.600 -0.029 0.000 1.153 87 S CA -0.238 57.933 58.200 -0.048 0.000 1.036 87 S CB 1.162 64.334 63.200 -0.047 0.000 1.103 87 S HN 0.170 8.411 8.310 -0.116 0.000 0.466 88 S N 6.038 121.751 115.700 0.023 0.000 2.722 88 S HA 0.819 5.583 4.470 0.106 -0.230 0.292 88 S C -1.186 173.492 174.600 0.130 0.000 1.135 88 S CA -1.372 56.877 58.200 0.082 0.000 1.003 88 S CB 2.267 65.502 63.200 0.058 0.000 1.067 88 S HN -0.006 8.315 8.310 0.017 0.000 0.546 89 V N 0.690 120.726 119.914 0.203 0.000 2.733 89 V HA 0.208 4.417 4.120 0.149 0.000 0.306 89 V C -1.891 174.321 176.094 0.198 0.000 1.084 89 V CA -2.147 60.277 62.300 0.207 0.000 0.905 89 V CB 3.965 35.951 31.823 0.272 0.000 1.010 89 V HN -0.229 8.110 8.190 0.247 0.000 0.424 90 N N 8.293 127.076 118.700 0.138 0.000 2.411 90 N HA 0.041 4.840 4.740 0.099 0.000 0.259 90 N C -0.984 174.616 175.510 0.151 0.000 1.103 90 N CA 0.142 53.260 53.050 0.114 0.000 0.954 90 N CB 0.092 38.622 38.487 0.071 0.000 1.085 90 N HN 0.408 8.858 8.380 0.117 0.000 0.485 91 V N 6.158 126.191 119.914 0.199 0.000 2.294 91 V HA 0.352 4.776 4.120 0.186 -0.193 0.272 91 V C -0.942 175.282 176.094 0.215 0.000 1.027 91 V CA -0.608 61.836 62.300 0.239 0.000 0.823 91 V CB 0.184 32.245 31.823 0.395 0.000 1.030 91 V HN 0.091 8.392 8.190 0.184 0.000 0.457 92 I N 9.076 129.733 120.570 0.144 0.000 2.428 92 I HA 0.414 4.828 4.170 0.129 -0.166 0.296 92 I C -1.113 175.075 176.117 0.119 0.000 0.985 92 I CA -0.967 60.404 61.300 0.119 0.000 1.260 92 I CB 2.383 40.427 38.000 0.073 0.000 1.389 92 I HN 0.944 9.226 8.210 0.120 0.000 0.484 93 V N 6.034 126.023 119.914 0.125 0.000 2.376 93 V HA 0.558 4.912 4.120 0.082 -0.185 0.287 93 V C -0.498 175.639 176.094 0.072 0.000 1.015 93 V CA -2.028 60.334 62.300 0.104 0.000 0.834 93 V CB 0.241 32.151 31.823 0.145 0.000 1.001 93 V HN -0.089 8.178 8.190 0.128 0.000 0.428 94 K N 8.082 128.512 120.400 0.050 0.000 2.109 94 K HA 0.269 4.611 4.320 0.037 0.000 0.243 94 K C -1.012 175.607 176.600 0.031 0.000 1.006 94 K CA -1.639 54.670 56.287 0.036 0.000 0.917 94 K CB 1.624 34.141 32.500 0.028 0.000 1.081 94 K HN 0.957 9.235 8.250 0.047 0.000 0.468 95 E N 0.216 120.430 120.200 0.025 0.000 2.319 95 E HA -0.024 4.340 4.350 0.023 0.000 0.268 95 E C -0.836 175.773 176.600 0.016 0.000 1.050 95 E CA -0.684 55.729 56.400 0.020 0.000 0.878 95 E CB 1.371 31.082 29.700 0.018 0.000 1.066 95 E HN 0.118 8.492 8.360 0.023 0.000 0.406 96 E N 3.164 123.372 120.200 0.013 0.000 2.271 96 E HA -0.249 4.176 4.350 0.009 -0.069 0.255 96 E C -0.105 176.500 176.600 0.008 0.000 1.177 96 E CA 0.352 56.758 56.400 0.009 0.000 0.946 96 E CB -0.492 29.212 29.700 0.007 0.000 1.009 96 E HN 0.243 8.612 8.360 0.014 0.000 0.451 97 S N 4.667 120.371 115.700 0.008 0.000 2.558 97 S HA -0.288 4.187 4.470 0.007 0.000 0.297 97 S C -0.878 173.725 174.600 0.005 0.000 1.283 97 S CA 1.357 59.561 58.200 0.007 0.000 1.044 97 S CB 0.464 63.667 63.200 0.006 0.000 0.789 97 S HN 0.009 8.323 8.310 0.008 0.000 0.500 98 G N 1.792 110.595 108.800 0.005 0.000 2.697 98 G HA2 -0.164 3.798 3.960 0.004 0.000 0.686 98 G HA3 -0.164 3.798 3.960 0.004 0.000 0.686 98 G C -2.649 172.253 174.900 0.004 0.000 1.179 98 G CA -0.949 44.153 45.100 0.004 0.000 0.765 98 G HN 0.170 8.463 8.290 0.005 0.000 0.649 99 P HA 0.491 4.914 4.420 0.004 0.000 0.275 99 P C -0.782 176.520 177.300 0.004 0.000 1.270 99 P CA -0.071 63.032 63.100 0.004 0.000 0.791 99 P CB 1.593 33.295 31.700 0.003 0.000 1.089 100 S N -2.441 113.261 115.700 0.004 0.000 2.565 100 S HA 0.165 4.637 4.470 0.003 0.000 0.269 100 S C -1.439 173.163 174.600 0.003 0.000 1.153 100 S CA -0.400 57.802 58.200 0.004 0.000 0.835 100 S CB 0.991 64.194 63.200 0.004 0.000 1.122 100 S HN -0.095 8.217 8.310 0.004 0.000 0.462 101 S N 1.994 117.696 115.700 0.003 0.000 2.549 101 S HA 0.388 4.860 4.470 0.003 0.000 0.280 101 S C -0.957 173.645 174.600 0.003 0.000 1.109 101 S CA 0.054 58.255 58.200 0.003 0.000 0.905 101 S CB 0.926 64.127 63.200 0.002 0.000 1.081 101 S HN 0.289 8.601 8.310 0.003 0.000 0.477 102 G N 0.000 108.802 108.800 0.003 0.000 5.446 102 G HA2 0.000 nan 3.960 nan 0.000 0.244 102 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 102 G CA 0.000 45.102 45.100 0.003 0.000 0.502 102 G HN 0.000 8.292 8.290 0.003 0.000 0.925