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 2co9_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKKK KKKDPNEPQK PVSAYALFFR DTQAAIKGQN PNATFGEVSK DATA SEQUENCE IVASMWDGLG EEQKQVYKKK TEAAKKEYLK QLAAYRASLV SKSYTDSGPS 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 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 S N 2.212 117.914 115.700 0.004 0.000 2.689 2 S HA 0.405 4.877 4.470 0.003 0.000 0.274 2 S C -1.198 173.404 174.600 0.004 0.000 1.176 2 S CA 0.488 58.690 58.200 0.004 0.000 1.014 2 S CB 0.660 63.862 63.200 0.004 0.000 1.071 2 S HN 0.094 8.407 8.310 0.004 0.000 0.478 3 S N 2.844 118.546 115.700 0.003 0.000 2.656 3 S HA 0.307 4.779 4.470 0.003 0.000 0.273 3 S C -1.041 173.561 174.600 0.002 0.000 1.168 3 S CA -0.321 57.881 58.200 0.003 0.000 0.817 3 S CB 1.290 64.492 63.200 0.003 0.000 1.146 3 S HN 0.053 8.365 8.310 0.003 0.000 0.475 4 G N 0.285 109.086 108.800 0.002 0.000 2.522 4 G HA2 0.379 4.340 3.960 0.001 0.000 0.304 4 G HA3 0.379 4.340 3.960 0.002 0.000 0.304 4 G C -0.994 173.907 174.900 0.001 0.000 1.210 4 G CA -0.400 44.701 45.100 0.002 0.000 0.960 4 G HN 0.607 8.898 8.290 0.003 0.000 0.497 5 S N -1.480 114.220 115.700 0.000 0.000 3.171 5 S HA -0.013 4.457 4.470 0.000 0.000 0.258 5 S C 0.748 175.348 174.600 -0.000 0.000 1.083 5 S CA 0.015 58.215 58.200 0.000 0.000 0.801 5 S CB 1.196 64.396 63.200 -0.000 0.000 0.831 5 S HN 0.052 8.362 8.310 0.000 0.000 0.462 6 S N 4.644 120.343 115.700 -0.001 0.000 2.572 6 S HA 0.087 4.556 4.470 -0.001 0.000 0.279 6 S C 0.092 174.691 174.600 -0.000 0.000 1.341 6 S CA 0.299 58.498 58.200 -0.001 0.000 1.043 6 S CB 0.840 64.039 63.200 -0.002 0.000 0.887 6 S HN -0.205 8.105 8.310 -0.001 0.000 0.516 7 G N 0.710 109.510 108.800 -0.001 0.000 2.890 7 G HA2 0.169 4.129 3.960 0.001 0.000 0.189 7 G HA3 0.169 4.129 3.960 -0.000 0.000 0.189 7 G C -1.621 173.279 174.900 0.000 0.000 1.342 7 G CA -0.677 44.423 45.100 -0.000 0.000 1.026 7 G HN -0.255 8.034 8.290 -0.001 0.000 0.579 8 K N -0.063 120.338 120.400 0.000 0.000 3.077 8 K HA -0.335 3.986 4.320 0.001 0.000 0.264 8 K C 0.177 176.777 176.600 0.001 0.000 1.008 8 K CA 0.370 56.658 56.287 0.001 0.000 0.740 8 K CB -0.627 31.873 32.500 -0.000 0.000 1.273 8 K HN 0.254 8.504 8.250 0.000 0.000 0.477 9 K N -4.667 115.734 120.400 0.002 0.000 10.883 9 K HA -0.443 3.878 4.320 0.003 0.000 0.526 9 K C 0.109 176.710 176.600 0.002 0.000 0.382 9 K CA 2.208 58.496 56.287 0.002 0.000 1.943 9 K CB -1.427 31.075 32.500 0.003 0.000 0.766 9 K HN 0.142 8.387 8.250 0.002 0.005 1.214 10 K N -2.884 117.517 120.400 0.001 0.000 3.553 10 K HA -0.257 4.063 4.320 0.000 0.000 0.303 10 K C -1.236 175.365 176.600 0.001 0.000 1.327 10 K CA 1.349 57.637 56.287 0.001 0.000 0.983 10 K CB -0.576 31.924 32.500 -0.000 0.000 1.275 10 K HN 0.373 8.575 8.250 0.002 0.049 0.453 11 K N 0.090 120.491 120.400 0.002 0.000 2.814 11 K HA 0.042 4.363 4.320 0.002 0.000 0.205 11 K C -1.224 175.378 176.600 0.003 0.000 1.093 11 K CA -0.738 55.550 56.287 0.002 0.000 1.035 11 K CB -0.270 32.231 32.500 0.001 0.000 1.220 11 K HN -0.199 7.953 8.250 0.002 0.100 0.576 12 K N 3.565 123.968 120.400 0.004 0.000 2.476 12 K HA -0.231 4.093 4.320 0.006 0.000 0.273 12 K C -0.300 176.302 176.600 0.003 0.000 1.056 12 K CA 1.072 57.362 56.287 0.005 0.000 1.150 12 K CB 0.103 32.608 32.500 0.009 0.000 0.838 12 K HN 0.055 8.308 8.250 0.005 0.000 0.486 13 K N 3.111 123.513 120.400 0.004 0.000 2.477 13 K HA -0.330 3.992 4.320 0.004 0.000 0.275 13 K C -0.900 175.700 176.600 0.000 0.000 1.054 13 K CA 1.475 57.764 56.287 0.003 0.000 1.135 13 K CB -0.143 32.360 32.500 0.005 0.000 0.854 13 K HN 0.220 8.473 8.250 0.005 0.000 0.484 14 D N 4.541 124.940 120.400 -0.002 0.000 2.738 14 D HA 0.334 4.969 4.640 -0.009 0.000 0.237 14 D C -1.623 174.673 176.300 -0.007 0.000 1.123 14 D CA -2.689 51.306 54.000 -0.008 0.000 0.856 14 D CB 0.594 41.386 40.800 -0.014 0.000 1.552 14 D HN -0.155 8.215 8.370 0.000 0.000 0.480 15 P HA 0.068 4.494 4.420 0.010 0.000 0.275 15 P C -1.420 175.867 177.300 -0.021 0.000 1.270 15 P CA -0.369 62.728 63.100 -0.005 0.000 0.791 15 P CB 0.681 32.378 31.700 -0.005 0.000 1.089 16 N N 0.091 118.782 118.700 -0.015 0.000 2.645 16 N HA -0.023 4.669 4.740 -0.079 0.000 0.308 16 N C -1.193 174.176 175.510 -0.235 0.000 1.335 16 N CA -0.645 52.361 53.050 -0.073 0.000 0.909 16 N CB 0.393 38.911 38.487 0.050 0.000 1.109 16 N HN -0.216 8.176 8.380 0.019 0.000 0.555 17 E N -0.367 119.420 120.200 -0.689 0.000 7.670 17 E HA -0.182 2.817 4.350 -2.250 0.000 0.463 17 E C -2.607 173.740 176.600 -0.422 0.000 0.435 17 E CA -0.010 55.777 56.400 -1.022 0.000 0.770 17 E CB -0.467 28.990 29.700 -0.405 0.000 0.972 17 E HN 0.241 8.117 8.360 -0.805 0.000 0.272 18 P HA 0.042 4.413 4.420 -0.082 0.000 0.271 18 P C -1.967 175.364 177.300 0.052 0.000 1.218 18 P CA 0.074 63.163 63.100 -0.018 0.000 0.780 18 P CB 0.686 32.495 31.700 0.181 0.000 0.901 19 Q N 1.373 121.068 119.800 -0.174 0.000 2.316 19 Q HA 0.075 4.288 4.340 -0.213 0.000 0.264 19 Q C -0.296 175.181 176.000 -0.872 0.000 0.987 19 Q CA -1.273 54.324 55.803 -0.344 0.000 0.852 19 Q CB 2.469 31.079 28.738 -0.213 0.000 1.287 19 Q HN -0.034 8.134 8.270 -0.171 0.000 0.448 20 K N 5.088 124.791 120.400 -1.163 0.000 2.550 20 K HA -0.165 2.687 4.320 -2.447 0.000 0.280 20 K C -1.133 175.133 176.600 -0.556 0.000 0.987 20 K CA -0.649 54.906 56.287 -1.220 0.000 1.048 20 K CB -0.087 32.198 32.500 -0.358 0.000 0.879 20 K HN 0.149 8.008 8.250 -0.653 0.000 0.491 21 P HA 0.036 4.343 4.420 -0.189 0.000 0.272 21 P C -1.215 176.006 177.300 -0.132 0.000 1.223 21 P CA -0.489 62.498 63.100 -0.188 0.000 0.784 21 P CB 0.570 32.217 31.700 -0.088 0.000 0.923 22 V N -1.536 118.309 119.914 -0.115 0.000 3.185 22 V HA 0.068 4.109 4.120 -0.133 0.000 0.305 22 V C -0.311 175.727 176.094 -0.092 0.000 1.090 22 V CA -0.226 62.001 62.300 -0.122 0.000 1.107 22 V CB 0.916 32.650 31.823 -0.149 0.000 1.061 22 V HN -0.135 7.991 8.190 -0.107 0.000 0.480 23 S N 1.476 117.108 115.700 -0.113 0.000 2.617 23 S HA -0.111 4.340 4.470 -0.032 0.000 0.255 23 S C 1.380 175.928 174.600 -0.088 0.000 1.318 23 S CA -0.188 57.965 58.200 -0.078 0.000 0.978 23 S CB 0.832 63.984 63.200 -0.081 0.000 0.961 23 S HN -0.112 8.112 8.310 -0.145 0.000 0.582 24 A N 2.268 125.074 122.820 -0.023 0.000 1.842 24 A HA -0.229 4.308 4.320 0.140 -0.133 0.217 24 A C 1.744 179.150 177.584 -0.296 0.000 1.206 24 A CA 3.245 55.303 52.037 0.036 0.000 0.630 24 A CB -0.972 18.158 19.000 0.216 0.000 0.839 24 A HN 0.571 8.728 8.150 0.013 0.000 0.447 25 Y N -0.464 119.356 120.300 -0.800 0.000 2.241 25 Y HA -0.364 2.156 4.550 -3.382 0.000 0.286 25 Y C 0.915 176.343 175.900 -0.786 0.000 1.166 25 Y CA 1.788 58.873 58.100 -1.691 0.000 1.203 25 Y CB -0.862 36.672 38.460 -1.543 0.000 0.977 25 Y HN -0.040 8.062 8.280 -0.297 0.000 0.529 26 A N -2.384 119.993 122.820 -0.739 0.000 1.929 26 A HA -0.206 3.603 4.320 -0.852 0.000 0.216 26 A C 1.721 179.107 177.584 -0.330 0.000 1.176 26 A CA 2.392 54.066 52.037 -0.605 0.000 0.628 26 A CB -0.900 17.854 19.000 -0.411 0.000 0.816 26 A HN -0.165 7.574 8.150 -0.489 0.117 0.444 27 L N -1.676 119.397 121.223 -0.250 0.000 2.127 27 L HA -0.399 3.908 4.340 -0.054 0.000 0.211 27 L C 1.453 178.228 176.870 -0.158 0.000 1.089 27 L CA 3.045 57.823 54.840 -0.103 0.000 0.757 27 L CB -0.044 42.069 42.059 0.089 0.000 0.899 27 L HN 0.244 8.121 8.230 -0.256 0.199 0.434 28 F N -2.283 117.305 119.950 -0.602 0.000 2.743 28 F HA -0.146 4.180 4.527 -0.335 0.000 0.297 28 F C -0.073 175.621 175.800 -0.176 0.000 1.131 28 F CA 0.520 58.217 58.000 -0.504 0.000 1.426 28 F CB 0.670 39.302 39.000 -0.613 0.000 1.116 28 F HN -0.678 7.329 8.300 -0.448 0.024 0.583 29 F N 2.767 122.465 119.950 -0.419 0.000 2.187 29 F HA -0.361 3.924 4.527 -0.403 0.000 0.295 29 F C 0.664 176.269 175.800 -0.326 0.000 1.091 29 F CA 3.852 61.605 58.000 -0.412 0.000 1.308 29 F CB 0.706 39.414 39.000 -0.486 0.000 1.030 29 F HN -0.073 7.925 8.300 -0.168 0.202 0.487 30 R N -2.422 118.053 120.500 -0.042 0.000 2.280 30 R HA -0.236 4.093 4.340 -0.019 0.000 0.207 30 R C 1.701 177.912 176.300 -0.149 0.000 1.043 30 R CA 2.782 58.848 56.100 -0.056 0.000 1.006 30 R CB -0.834 29.460 30.300 -0.010 0.000 0.885 30 R HN -0.348 7.914 8.270 -0.013 0.000 0.467 31 D N -1.966 118.302 120.400 -0.221 0.000 2.262 31 D HA 0.081 4.652 4.640 -0.115 0.000 0.212 31 D C 1.021 177.139 176.300 -0.304 0.000 0.964 31 D CA 2.567 56.452 54.000 -0.192 0.000 0.875 31 D CB 0.871 41.620 40.800 -0.086 0.000 0.996 31 D HN -0.069 7.970 8.370 -0.273 0.167 0.497 32 T N 2.617 116.842 114.554 -0.548 0.000 2.814 32 T HA -0.215 3.906 4.350 -0.382 0.000 0.254 32 T C 1.283 175.731 174.700 -0.421 0.000 1.037 32 T CA 3.878 65.654 62.100 -0.540 0.000 1.143 32 T CB 0.497 68.866 68.868 -0.832 0.000 0.866 32 T HN -0.585 7.243 8.240 -0.687 0.000 0.431 33 Q N 2.012 121.466 119.800 -0.578 0.000 2.065 33 Q HA -0.507 3.538 4.340 -0.491 0.000 0.213 33 Q C 1.703 177.547 176.000 -0.259 0.000 1.012 33 Q CA 3.962 59.465 55.803 -0.499 0.000 0.876 33 Q CB -0.071 28.290 28.738 -0.628 0.000 0.954 33 Q HN 0.103 7.912 8.270 -0.768 0.000 0.413 34 A N -2.143 120.555 122.820 -0.204 0.000 1.927 34 A HA -0.304 3.958 4.320 -0.096 0.000 0.220 34 A C 1.995 179.511 177.584 -0.112 0.000 1.185 34 A CA 2.705 54.668 52.037 -0.123 0.000 0.639 34 A CB -1.143 17.799 19.000 -0.096 0.000 0.820 34 A HN 0.269 8.280 8.150 -0.231 0.000 0.451 35 A N -2.964 119.777 122.820 -0.132 0.000 2.014 35 A HA -0.164 4.111 4.320 -0.074 0.000 0.218 35 A C 2.165 179.694 177.584 -0.092 0.000 1.163 35 A CA 2.560 54.538 52.037 -0.099 0.000 0.652 35 A CB -0.596 18.346 19.000 -0.097 0.000 0.808 35 A HN 0.159 8.087 8.150 -0.172 0.119 0.449 36 I N -1.098 119.399 120.570 -0.121 0.000 2.188 36 I HA -0.318 3.808 4.170 -0.073 0.000 0.237 36 I C 1.889 177.954 176.117 -0.086 0.000 1.073 36 I CA 2.232 63.472 61.300 -0.099 0.000 1.359 36 I CB -1.175 36.752 38.000 -0.122 0.000 1.083 36 I HN -0.230 7.721 8.210 -0.163 0.161 0.412 37 K N 0.613 120.953 120.400 -0.101 0.000 2.063 37 K HA -0.229 4.189 4.320 -0.096 -0.156 0.208 37 K C 2.737 179.290 176.600 -0.079 0.000 1.048 37 K CA 2.810 59.039 56.287 -0.096 0.000 0.928 37 K CB -0.458 31.977 32.500 -0.110 0.000 0.713 37 K HN 0.143 8.320 8.250 -0.121 0.000 0.442 38 G N -1.545 107.211 108.800 -0.072 0.000 2.440 38 G HA2 -0.231 3.696 3.960 -0.054 0.000 0.218 38 G HA3 -0.231 3.769 3.960 -0.053 -0.073 0.218 38 G C 1.123 175.994 174.900 -0.048 0.000 1.154 38 G CA 1.431 46.497 45.100 -0.057 0.000 0.767 38 G HN -0.299 7.943 8.290 -0.080 0.000 0.552 39 Q N -1.023 118.748 119.800 -0.048 0.000 2.269 39 Q HA -0.047 4.273 4.340 -0.032 0.000 0.201 39 Q C -0.188 175.789 176.000 -0.037 0.000 0.946 39 Q CA 1.238 57.019 55.803 -0.037 0.000 0.877 39 Q CB 0.790 29.509 28.738 -0.033 0.000 0.963 39 Q HN -0.388 7.756 8.270 -0.055 0.093 0.472 40 N N -1.570 117.103 118.700 -0.046 0.000 2.762 40 N HA 0.429 5.146 4.740 -0.038 0.000 0.252 40 N C -1.772 173.702 175.510 -0.060 0.000 1.269 40 N CA -2.351 50.672 53.050 -0.045 0.000 0.799 40 N CB 0.321 38.785 38.487 -0.038 0.000 1.173 40 N HN -0.073 8.180 8.380 -0.054 0.095 0.516 41 P HA -0.001 4.418 4.420 -0.096 -0.056 0.239 41 P C -0.710 176.542 177.300 -0.079 0.000 1.184 41 P CA 1.046 64.100 63.100 -0.077 0.000 0.760 41 P CB -0.089 31.573 31.700 -0.063 0.000 0.884 42 N N -2.618 116.045 118.700 -0.062 0.000 2.422 42 N HA -0.021 4.685 4.740 -0.057 0.000 0.181 42 N C -0.650 174.825 175.510 -0.059 0.000 1.080 42 N CA 0.562 53.580 53.050 -0.054 0.000 0.893 42 N CB 0.239 38.704 38.487 -0.037 0.000 0.973 42 N HN 0.009 8.259 8.380 -0.054 0.097 0.456 43 A N 0.475 123.255 122.820 -0.067 0.000 2.363 43 A HA 0.087 4.382 4.320 -0.041 0.000 0.270 43 A C -0.686 176.838 177.584 -0.101 0.000 1.121 43 A CA 0.130 52.130 52.037 -0.061 0.000 0.800 43 A CB 0.954 19.927 19.000 -0.046 0.000 1.052 43 A HN -0.687 7.269 8.150 -0.070 0.152 0.493 44 T N 1.025 115.535 114.554 -0.073 0.000 2.874 44 T HA 0.013 4.234 4.350 -0.215 0.000 0.281 44 T C 1.465 176.142 174.700 -0.038 0.000 0.994 44 T CA -1.791 60.248 62.100 -0.102 0.000 1.015 44 T CB 1.314 70.168 68.868 -0.022 0.000 1.028 44 T HN -0.102 8.117 8.240 -0.036 0.000 0.523 45 F N 2.596 122.561 119.950 0.025 0.000 2.082 45 F HA -0.375 4.182 4.527 0.050 0.000 0.298 45 F C 1.881 177.720 175.800 0.065 0.000 1.091 45 F CA 3.580 61.608 58.000 0.046 0.000 1.230 45 F CB -0.362 38.663 39.000 0.041 0.000 0.983 45 F HN 0.354 8.517 8.300 -0.228 0.000 0.485 46 G N -3.849 105.094 108.800 0.239 0.000 2.440 46 G HA2 -0.383 3.675 3.960 0.164 0.000 0.218 46 G HA3 -0.383 3.650 3.960 0.122 0.000 0.218 46 G C 1.128 176.106 174.900 0.130 0.000 1.154 46 G CA 1.814 47.009 45.100 0.158 0.000 0.767 46 G HN 0.131 8.556 8.290 0.231 0.004 0.552 47 E N 2.165 122.421 120.200 0.094 0.000 2.016 47 E HA -0.273 4.117 4.350 0.067 0.000 0.190 47 E C 2.334 178.977 176.600 0.072 0.000 0.985 47 E CA 3.001 59.440 56.400 0.065 0.000 0.802 47 E CB 0.076 29.792 29.700 0.027 0.000 0.762 47 E HN -0.276 8.020 8.360 0.082 0.113 0.448 48 V N -1.514 118.433 119.914 0.055 0.000 2.363 48 V HA -0.514 3.595 4.120 -0.019 0.000 0.254 48 V C 1.995 178.123 176.094 0.056 0.000 1.074 48 V CA 4.260 66.572 62.300 0.020 0.000 1.069 48 V CB -0.681 31.142 31.823 0.000 0.000 0.659 48 V HN -0.082 8.133 8.190 0.042 0.000 0.455 49 S N -0.321 115.501 115.700 0.203 0.000 2.329 49 S HA -0.315 4.465 4.470 0.517 0.000 0.215 49 S C 1.970 176.734 174.600 0.273 0.000 1.031 49 S CA 3.704 62.128 58.200 0.373 0.000 0.985 49 S CB -0.169 63.270 63.200 0.398 0.000 0.917 49 S HN -0.346 8.070 8.310 0.212 0.022 0.441 50 K N 1.879 122.391 120.400 0.188 0.000 2.304 50 K HA -0.304 4.108 4.320 0.155 0.000 0.204 50 K C 2.666 179.349 176.600 0.138 0.000 1.044 50 K CA 2.882 59.257 56.287 0.146 0.000 0.932 50 K CB -0.379 32.182 32.500 0.102 0.000 0.735 50 K HN -0.460 7.893 8.250 0.172 0.000 0.468 51 I N -1.646 118.997 120.570 0.122 0.000 2.339 51 I HA -0.297 3.930 4.170 0.095 0.000 0.245 51 I C 1.623 177.828 176.117 0.146 0.000 1.096 51 I CA 3.265 64.625 61.300 0.100 0.000 1.408 51 I CB 0.212 38.242 38.000 0.049 0.000 1.092 51 I HN -0.252 7.972 8.210 0.117 0.056 0.423 52 V N 0.677 120.684 119.914 0.156 0.000 2.295 52 V HA -0.569 3.689 4.120 0.231 0.000 0.246 52 V C 1.647 178.014 176.094 0.455 0.000 1.049 52 V CA 3.751 66.202 62.300 0.251 0.000 1.024 52 V CB -0.918 30.948 31.823 0.072 0.000 0.648 52 V HN -0.399 7.780 8.190 0.116 0.081 0.447 53 A N -1.242 121.841 122.820 0.439 0.000 1.958 53 A HA -0.360 4.253 4.320 0.487 0.000 0.221 53 A C 2.365 180.112 177.584 0.271 0.000 1.178 53 A CA 3.237 55.502 52.037 0.379 0.000 0.642 53 A CB -0.928 18.226 19.000 0.257 0.000 0.816 53 A HN 0.050 8.444 8.150 0.407 0.000 0.453 54 S N -3.501 112.331 115.700 0.220 0.000 2.428 54 S HA -0.201 4.340 4.470 0.118 0.000 0.230 54 S C 1.323 176.022 174.600 0.165 0.000 1.014 54 S CA 2.758 61.049 58.200 0.152 0.000 0.957 54 S CB -0.101 63.168 63.200 0.115 0.000 0.784 54 S HN -0.647 7.680 8.310 0.220 0.115 0.499 55 M N 0.427 120.182 119.600 0.258 0.000 2.098 55 M HA -0.250 4.336 4.480 0.176 0.000 0.262 55 M C 1.892 178.283 176.300 0.151 0.000 1.072 55 M CA 2.890 58.354 55.300 0.272 0.000 1.133 55 M CB -0.159 32.741 32.600 0.500 0.000 1.344 55 M HN -0.222 8.096 8.290 0.309 0.157 0.414 56 W N 1.007 122.328 121.300 0.035 0.000 2.338 56 W HA -0.400 3.877 4.660 -0.639 0.000 0.304 56 W C 1.103 177.527 176.519 -0.157 0.000 1.212 56 W CA 3.889 61.096 57.345 -0.231 0.000 1.264 56 W CB -0.217 29.274 29.460 0.052 0.000 1.142 56 W HN 0.326 8.883 8.180 0.629 0.000 0.512 57 D N -1.918 118.519 120.400 0.062 0.000 2.354 57 D HA -0.216 4.378 4.640 -0.077 0.000 0.216 57 D C 1.190 177.410 176.300 -0.134 0.000 0.970 57 D CA 3.028 57.001 54.000 -0.045 0.000 0.905 57 D CB 0.070 40.891 40.800 0.034 0.000 0.903 57 D HN -0.490 8.006 8.370 0.222 0.007 0.508 58 G N -3.067 105.644 108.800 -0.148 0.000 4.250 58 G HA2 0.155 4.035 3.960 -0.134 0.000 0.295 58 G HA3 0.155 4.072 3.960 -0.073 0.000 0.295 58 G C -1.005 173.777 174.900 -0.196 0.000 1.081 58 G CA -0.639 44.379 45.100 -0.136 0.000 0.854 58 G HN -0.375 7.621 8.290 -0.123 0.220 0.524 59 L N 0.840 121.846 121.223 -0.362 0.000 2.357 59 L HA 0.087 4.271 4.340 -0.260 0.000 0.273 59 L C 0.102 176.784 176.870 -0.314 0.000 1.080 59 L CA -0.304 54.301 54.840 -0.391 0.000 0.803 59 L CB 2.330 43.976 42.059 -0.689 0.000 1.174 59 L HN -0.589 7.353 8.230 -0.481 0.000 0.443 60 G N 1.645 110.320 108.800 -0.208 0.000 2.554 60 G HA2 -0.022 3.855 3.960 -0.138 0.000 0.238 60 G HA3 -0.022 3.870 3.960 -0.112 0.000 0.238 60 G C -0.112 174.685 174.900 -0.172 0.000 1.259 60 G CA -0.416 44.591 45.100 -0.154 0.000 0.843 60 G HN -0.319 8.054 8.290 -0.172 -0.185 0.582 61 E N 2.076 122.197 120.200 -0.131 0.000 2.160 61 E HA -0.438 3.828 4.350 -0.139 0.000 0.195 61 E C 2.502 179.051 176.600 -0.086 0.000 0.991 61 E CA 3.650 59.984 56.400 -0.111 0.000 0.810 61 E CB 0.115 29.770 29.700 -0.075 0.000 0.742 61 E HN 0.527 8.821 8.360 -0.110 0.000 0.466 62 E N -2.517 117.638 120.200 -0.075 0.000 2.208 62 E HA -0.227 4.095 4.350 -0.045 0.000 0.193 62 E C 2.331 178.889 176.600 -0.071 0.000 0.988 62 E CA 2.707 59.072 56.400 -0.059 0.000 0.828 62 E CB -0.292 29.378 29.700 -0.050 0.000 0.763 62 E HN 0.440 8.735 8.360 -0.077 0.019 0.478 63 Q N -1.371 118.374 119.800 -0.092 0.000 2.212 63 Q HA -0.181 4.088 4.340 -0.118 0.000 0.199 63 Q C 2.451 178.436 176.000 -0.026 0.000 0.950 63 Q CA 2.584 58.333 55.803 -0.090 0.000 0.863 63 Q CB 0.341 29.034 28.738 -0.075 0.000 0.944 63 Q HN -0.365 7.691 8.270 -0.106 0.150 0.465 64 K N 0.066 120.395 120.400 -0.117 0.000 2.044 64 K HA -0.303 3.965 4.320 -0.086 0.000 0.204 64 K C 2.392 179.074 176.600 0.136 0.000 1.049 64 K CA 3.399 59.621 56.287 -0.109 0.000 0.945 64 K CB 0.172 32.452 32.500 -0.366 0.000 0.724 64 K HN 0.107 8.255 8.250 -0.170 0.000 0.440 65 Q N -1.321 118.507 119.800 0.047 0.000 2.061 65 Q HA -0.303 4.097 4.340 0.101 0.000 0.204 65 Q C 2.123 178.176 176.000 0.087 0.000 0.984 65 Q CA 2.803 58.649 55.803 0.070 0.000 0.846 65 Q CB -0.769 27.982 28.738 0.022 0.000 0.902 65 Q HN -0.190 8.069 8.270 -0.018 0.000 0.421 66 V N 0.461 120.392 119.914 0.029 0.000 2.287 66 V HA -0.479 3.639 4.120 -0.002 0.000 0.248 66 V C 1.369 177.488 176.094 0.042 0.000 1.053 66 V CA 3.443 65.732 62.300 -0.019 0.000 1.027 66 V CB -0.135 31.607 31.823 -0.135 0.000 0.646 66 V HN -0.729 7.459 8.190 -0.004 0.000 0.447 67 Y N -2.488 117.912 120.300 0.167 0.000 2.274 67 Y HA -0.431 4.233 4.550 0.190 0.000 0.290 67 Y C 1.786 177.798 175.900 0.187 0.000 1.145 67 Y CA 3.229 61.465 58.100 0.228 0.000 1.203 67 Y CB -0.559 38.154 38.460 0.421 0.000 0.984 67 Y HN -0.748 7.635 8.280 0.172 0.000 0.533 68 K N -2.014 118.583 120.400 0.329 0.000 2.076 68 K HA -0.210 4.244 4.320 0.224 0.000 0.204 68 K C 2.559 179.247 176.600 0.147 0.000 1.051 68 K CA 2.334 58.755 56.287 0.223 0.000 0.949 68 K CB -0.132 32.485 32.500 0.195 0.000 0.726 68 K HN -0.613 7.694 8.250 0.322 0.136 0.443 69 K N -0.842 119.629 120.400 0.119 0.000 2.209 69 K HA -0.258 4.105 4.320 0.072 0.000 0.204 69 K C 2.760 179.408 176.600 0.079 0.000 1.048 69 K CA 2.753 59.088 56.287 0.080 0.000 0.940 69 K CB -0.436 32.096 32.500 0.053 0.000 0.729 69 K HN -0.085 8.161 8.250 0.124 0.079 0.451 70 K N -1.570 118.891 120.400 0.102 0.000 2.167 70 K HA -0.142 4.221 4.320 0.072 0.000 0.203 70 K C 1.833 178.492 176.600 0.099 0.000 1.052 70 K CA 3.332 59.678 56.287 0.098 0.000 0.956 70 K CB -0.186 32.388 32.500 0.124 0.000 0.735 70 K HN -0.433 7.770 8.250 0.128 0.124 0.451 71 T N 0.999 115.621 114.554 0.113 0.000 2.643 71 T HA -0.377 4.019 4.350 0.077 0.000 0.264 71 T C 1.815 176.558 174.700 0.073 0.000 1.045 71 T CA 5.326 67.479 62.100 0.087 0.000 1.155 71 T CB -0.271 68.650 68.868 0.087 0.000 0.863 71 T HN -0.791 7.431 8.240 0.139 0.102 0.420 72 E N 1.181 121.423 120.200 0.071 0.000 2.171 72 E HA -0.394 3.992 4.350 0.059 0.000 0.197 72 E C 2.073 178.709 176.600 0.059 0.000 0.997 72 E CA 2.977 59.413 56.400 0.061 0.000 0.810 72 E CB -0.955 28.777 29.700 0.055 0.000 0.738 72 E HN -0.493 7.914 8.360 0.078 0.000 0.467 73 A N -1.943 120.913 122.820 0.060 0.000 2.016 73 A HA -0.072 4.277 4.320 0.050 0.000 0.217 73 A C 1.785 179.406 177.584 0.063 0.000 1.162 73 A CA 2.219 54.289 52.037 0.055 0.000 0.662 73 A CB -0.860 18.170 19.000 0.050 0.000 0.812 73 A HN -0.626 7.454 8.150 0.064 0.109 0.450 74 A N 0.008 122.869 122.820 0.069 0.000 1.843 74 A HA -0.168 4.194 4.320 0.070 0.000 0.213 74 A C 1.535 179.183 177.584 0.106 0.000 1.202 74 A CA 2.603 54.684 52.037 0.073 0.000 0.607 74 A CB -0.185 18.848 19.000 0.054 0.000 0.847 74 A HN 0.117 8.099 8.150 0.069 0.209 0.445 75 K N -1.990 118.473 120.400 0.105 0.000 2.074 75 K HA -0.410 4.047 4.320 0.228 0.000 0.209 75 K C 2.167 178.864 176.600 0.163 0.000 1.048 75 K CA 3.285 59.669 56.287 0.162 0.000 0.926 75 K CB -0.509 32.060 32.500 0.115 0.000 0.713 75 K HN 0.324 8.622 8.250 0.080 0.000 0.444 76 K N -1.006 119.452 120.400 0.097 0.000 1.978 76 K HA -0.378 3.970 4.320 0.046 0.000 0.214 76 K C 2.840 179.475 176.600 0.058 0.000 1.049 76 K CA 3.288 59.612 56.287 0.062 0.000 0.939 76 K CB -0.100 32.428 32.500 0.047 0.000 0.721 76 K HN -0.640 7.657 8.250 0.085 0.004 0.441 77 E N 0.244 120.488 120.200 0.074 0.000 2.097 77 E HA -0.420 3.956 4.350 0.043 0.000 0.196 77 E C 1.862 178.519 176.600 0.095 0.000 1.000 77 E CA 2.821 59.263 56.400 0.070 0.000 0.804 77 E CB -0.574 29.169 29.700 0.073 0.000 0.740 77 E HN -0.679 7.726 8.360 0.076 0.000 0.454 78 Y N 0.599 120.904 120.300 0.009 0.000 2.228 78 Y HA -0.415 4.135 4.550 0.000 0.000 0.285 78 Y C 1.604 177.509 175.900 0.009 0.000 1.178 78 Y CA 2.244 60.347 58.100 0.004 0.000 1.202 78 Y CB -0.228 38.231 38.460 -0.002 0.000 0.974 78 Y HN 0.049 8.464 8.280 0.234 0.005 0.527 79 L N -3.227 117.849 121.223 -0.244 0.000 2.072 79 L HA -0.396 3.603 4.340 -0.568 0.000 0.205 79 L C 2.111 178.880 176.870 -0.169 0.000 1.079 79 L CA 2.884 57.533 54.840 -0.319 0.000 0.752 79 L CB -0.706 41.254 42.059 -0.166 0.000 0.906 79 L HN -0.266 7.799 8.230 -0.047 0.136 0.436 80 K N -0.668 119.688 120.400 -0.075 0.000 2.025 80 K HA -0.313 3.984 4.320 -0.038 0.000 0.207 80 K C 2.650 179.239 176.600 -0.018 0.000 1.049 80 K CA 3.157 59.424 56.287 -0.033 0.000 0.933 80 K CB -0.598 31.899 32.500 -0.005 0.000 0.714 80 K HN -0.663 7.465 8.250 -0.048 0.093 0.438 81 Q N -1.248 118.553 119.800 0.002 0.000 2.084 81 Q HA -0.310 4.054 4.340 0.040 0.000 0.202 81 Q C 2.468 178.493 176.000 0.042 0.000 0.978 81 Q CA 2.906 58.731 55.803 0.037 0.000 0.844 81 Q CB 0.262 29.043 28.738 0.071 0.000 0.898 81 Q HN 0.096 8.371 8.270 0.009 0.000 0.426 82 L N -0.267 120.942 121.223 -0.024 0.000 2.017 82 L HA -0.291 4.106 4.340 0.095 0.000 0.208 82 L C 1.108 177.996 176.870 0.030 0.000 1.073 82 L CA 2.738 57.572 54.840 -0.011 0.000 0.745 82 L CB -0.541 41.371 42.059 -0.244 0.000 0.894 82 L HN -0.415 7.759 8.230 -0.094 0.000 0.432 83 A N -3.484 119.315 122.820 -0.035 0.000 2.139 83 A HA -0.318 3.987 4.320 -0.024 0.000 0.221 83 A C 1.073 178.661 177.584 0.006 0.000 1.159 83 A CA 2.647 54.671 52.037 -0.022 0.000 0.662 83 A CB -0.898 18.078 19.000 -0.038 0.000 0.796 83 A HN -0.096 8.004 8.150 -0.084 0.000 0.463 84 A N -2.383 120.458 122.820 0.035 0.000 1.924 84 A HA -0.008 4.319 4.320 0.011 0.000 0.211 84 A C 1.727 179.349 177.584 0.062 0.000 1.198 84 A CA 1.384 53.444 52.037 0.039 0.000 0.657 84 A CB 0.035 19.062 19.000 0.045 0.000 0.852 84 A HN -0.599 7.383 8.150 0.043 0.195 0.454 85 Y N 1.027 121.324 120.300 -0.005 0.000 2.283 85 Y HA -0.476 4.080 4.550 0.009 0.000 0.285 85 Y C 1.762 177.662 175.900 0.001 0.000 1.176 85 Y CA 3.264 61.367 58.100 0.005 0.000 1.229 85 Y CB -0.059 38.410 38.460 0.017 0.000 0.975 85 Y HN -0.536 7.797 8.280 0.218 0.078 0.537 86 R N -2.522 117.890 120.500 -0.148 0.000 2.093 86 R HA -0.346 3.755 4.340 -0.399 0.000 0.224 86 R C 1.744 177.939 176.300 -0.175 0.000 1.101 86 R CA 2.400 58.367 56.100 -0.222 0.000 0.979 86 R CB -0.738 29.512 30.300 -0.083 0.000 0.877 86 R HN -0.459 7.788 8.270 0.020 0.035 0.441 87 A N -1.250 121.509 122.820 -0.102 0.000 2.054 87 A HA -0.259 4.022 4.320 -0.065 0.000 0.223 87 A C 0.702 178.232 177.584 -0.090 0.000 1.169 87 A CA 2.857 54.850 52.037 -0.074 0.000 0.655 87 A CB -0.930 18.045 19.000 -0.040 0.000 0.812 87 A HN -0.023 7.973 8.150 -0.068 0.113 0.462 88 S N -3.697 111.921 115.700 -0.137 0.000 2.441 88 S HA -0.083 4.339 4.470 -0.081 0.000 0.224 88 S C 2.420 176.930 174.600 -0.150 0.000 1.043 88 S CA 2.241 60.365 58.200 -0.127 0.000 0.948 88 S CB 0.263 63.388 63.200 -0.126 0.000 0.810 88 S HN -0.676 7.475 8.310 -0.182 0.050 0.504 89 L N 1.945 123.027 121.223 -0.235 0.000 2.093 89 L HA -0.219 4.028 4.340 -0.156 0.000 0.208 89 L C 1.720 178.523 176.870 -0.112 0.000 1.085 89 L CA 2.614 57.339 54.840 -0.192 0.000 0.755 89 L CB 0.069 41.969 42.059 -0.265 0.000 0.904 89 L HN -0.622 7.315 8.230 -0.324 0.099 0.435 90 V N -7.025 112.824 119.914 -0.110 0.000 3.241 90 V HA -0.140 3.931 4.120 -0.082 0.000 0.269 90 V C 0.045 176.102 176.094 -0.061 0.000 1.151 90 V CA 1.369 63.621 62.300 -0.081 0.000 1.158 90 V CB -0.613 31.164 31.823 -0.076 0.000 0.764 90 V HN 0.022 8.133 8.190 -0.132 0.000 0.508 91 S N 1.418 117.083 115.700 -0.058 0.000 2.498 91 S HA 0.050 4.500 4.470 -0.033 0.000 0.324 91 S C -1.626 172.958 174.600 -0.026 0.000 1.071 91 S CA -0.009 58.167 58.200 -0.039 0.000 1.113 91 S CB 0.646 63.824 63.200 -0.038 0.000 0.976 91 S HN -0.690 7.358 8.310 -0.074 0.218 0.462 92 K N 5.232 125.625 120.400 -0.012 0.000 6.402 92 K HA -0.266 4.059 4.320 0.010 0.000 0.650 92 K C -1.873 174.735 176.600 0.014 0.000 1.670 92 K CA 0.951 57.240 56.287 0.003 0.000 1.619 92 K CB -0.291 32.209 32.500 -0.001 0.000 1.825 92 K HN 0.467 8.709 8.250 -0.013 0.000 0.338 93 S N -0.227 115.499 115.700 0.042 0.000 2.656 93 S HA 0.056 4.564 4.470 0.064 0.000 0.265 93 S C -1.186 173.523 174.600 0.182 0.000 1.110 93 S CA -0.258 57.991 58.200 0.082 0.000 0.821 93 S CB 1.126 64.365 63.200 0.066 0.000 1.099 93 S HN -0.413 7.924 8.310 0.046 0.000 0.471 94 Y N -0.080 120.212 120.300 -0.013 0.000 2.499 94 Y HA -0.429 4.117 4.550 -0.007 0.000 0.044 94 Y C -1.074 174.821 175.900 -0.007 0.000 1.695 94 Y CA 1.726 59.820 58.100 -0.009 0.000 1.424 94 Y CB -0.216 38.238 38.460 -0.010 0.000 2.069 94 Y HN 0.287 8.685 8.280 0.197 0.000 0.253 95 T N 0.783 115.280 114.554 -0.095 0.000 1.247 95 T HA -0.247 4.042 4.350 -0.101 0.000 0.692 95 T C -1.672 172.986 174.700 -0.069 0.000 0.971 95 T CA 0.978 63.043 62.100 -0.058 0.000 3.665 95 T CB 0.185 69.075 68.868 0.037 0.000 2.085 95 T HN 0.030 8.015 8.240 -0.425 0.000 0.386 96 D N 1.715 122.053 120.400 -0.103 0.000 1.791 96 D HA -0.101 4.511 4.640 -0.046 0.000 0.548 96 D C -0.887 175.371 176.300 -0.070 0.000 0.912 96 D CA 0.039 53.995 54.000 -0.072 0.000 1.042 96 D CB 0.741 41.497 40.800 -0.074 0.000 1.657 96 D HN -0.254 8.033 8.370 -0.139 0.000 0.524 97 S N 1.251 116.894 115.700 -0.096 0.000 3.385 97 S HA -0.209 4.208 4.470 -0.088 0.000 0.613 97 S C -0.853 173.712 174.600 -0.058 0.000 0.653 97 S CA 1.116 59.271 58.200 -0.075 0.000 1.401 97 S CB -0.306 62.863 63.200 -0.051 0.000 1.031 97 S HN 0.084 8.310 8.310 -0.139 0.000 0.883 98 G N 3.127 111.891 108.800 -0.061 0.000 2.677 98 G HA2 0.289 4.228 3.960 -0.035 0.000 0.283 98 G HA3 0.289 4.223 3.960 -0.043 0.000 0.283 98 G C -2.492 172.385 174.900 -0.039 0.000 1.221 98 G CA 0.529 45.603 45.100 -0.044 0.000 0.851 98 G HN -0.009 8.237 8.290 -0.074 0.000 0.504 99 P HA 0.098 4.505 4.420 -0.021 0.000 0.234 99 P C 0.500 177.784 177.300 -0.025 0.000 1.167 99 P CA 0.340 63.426 63.100 -0.023 0.000 0.763 99 P CB 0.158 31.848 31.700 -0.017 0.000 0.835 100 S N -0.993 114.685 115.700 -0.037 0.000 2.370 100 S HA -0.173 4.282 4.470 -0.025 0.000 0.226 100 S C 0.087 174.667 174.600 -0.034 0.000 1.033 100 S CA 2.022 60.199 58.200 -0.038 0.000 1.011 100 S CB 0.239 63.400 63.200 -0.066 0.000 0.852 100 S HN 0.164 8.366 8.310 -0.044 0.081 0.457 101 S N -1.812 113.863 115.700 -0.042 0.000 2.556 101 S HA 0.121 4.579 4.470 -0.020 0.000 0.280 101 S C -1.839 172.742 174.600 -0.031 0.000 1.141 101 S CA 0.326 58.507 58.200 -0.031 0.000 0.883 101 S CB 1.070 64.252 63.200 -0.030 0.000 1.103 101 S HN -0.802 7.471 8.310 -0.051 0.006 0.453 102 G N 0.000 108.788 108.800 -0.020 0.000 5.446 102 G HA2 0.000 nan 3.960 nan 0.000 0.244 102 G HA3 0.000 3.946 3.960 -0.023 0.000 0.244 102 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 102 G HN 0.000 8.281 8.290 -0.014 0.000 0.925