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 1j8i_1_A DATA FIRST_RESID 1 DATA SEQUENCE VGSEVSDKRT cVSLTTQRLP VSRIKTYTIT EGSLRAVIFI TKRGLKVcAD DATA SEQUENCE PQATWVRDVV RSMDRKSNTR NNMIQTKPTG TQQSTNTAVT LTG 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 V HA 0.000 4.123 4.120 0.004 0.000 0.244 1 V C 0.000 176.097 176.094 0.005 0.000 1.182 1 V CA 0.000 62.303 62.300 0.004 0.000 1.235 1 V CB 0.000 31.825 31.823 0.004 0.000 1.184 2 G N 1.332 110.135 108.800 0.005 0.000 2.633 2 G HA2 0.295 4.259 3.960 0.005 0.000 0.299 2 G HA3 0.295 4.258 3.960 0.004 0.000 0.299 2 G C -2.505 172.398 174.900 0.004 0.000 1.501 2 G CA 0.812 45.914 45.100 0.005 0.000 0.887 2 G HN -0.184 8.109 8.290 0.004 0.000 0.561 3 S N -0.963 114.740 115.700 0.005 0.000 2.631 3 S HA 0.023 4.495 4.470 0.004 0.000 0.267 3 S C -1.581 173.022 174.600 0.005 0.000 1.096 3 S CA -0.475 57.727 58.200 0.004 0.000 0.911 3 S CB 0.884 64.086 63.200 0.004 0.000 1.175 3 S HN 0.011 8.324 8.310 0.005 0.000 0.478 4 E N 3.456 123.659 120.200 0.004 0.000 2.421 4 E HA 0.023 4.376 4.350 0.005 0.000 0.253 4 E C -0.502 176.102 176.600 0.005 0.000 1.277 4 E CA -0.193 56.210 56.400 0.005 0.000 0.968 4 E CB 0.401 30.104 29.700 0.004 0.000 1.040 4 E HN 0.119 8.481 8.360 0.004 0.000 0.512 5 V N 0.350 120.268 119.914 0.006 0.000 5.695 5 V HA -0.218 3.906 4.120 0.007 0.000 0.267 5 V C -1.006 175.093 176.094 0.008 0.000 0.705 5 V CA 1.044 63.348 62.300 0.007 0.000 0.971 5 V CB 0.241 32.068 31.823 0.006 0.000 1.119 5 V HN 0.090 8.283 8.190 0.005 0.000 0.429 6 S N 4.730 120.435 115.700 0.009 0.000 2.524 6 S HA 0.097 4.573 4.470 0.010 0.000 0.215 6 S C -0.174 174.434 174.600 0.013 0.000 0.986 6 S CA 0.839 59.045 58.200 0.010 0.000 0.911 6 S CB 0.813 64.019 63.200 0.010 0.000 0.805 6 S HN 0.280 8.596 8.310 0.009 0.000 0.501 7 D N -0.944 119.464 120.400 0.013 0.000 2.559 7 D HA 0.080 4.731 4.640 0.019 0.000 0.296 7 D C -1.126 175.183 176.300 0.016 0.000 1.118 7 D CA 0.389 54.399 54.000 0.017 0.000 0.967 7 D CB 1.010 41.821 40.800 0.018 0.000 1.607 7 D HN -0.460 7.876 8.370 0.012 0.041 0.493 8 K N -2.399 118.008 120.400 0.013 0.000 3.856 8 K HA -0.266 4.059 4.320 0.008 0.000 0.880 8 K C -0.860 175.746 176.600 0.010 0.000 2.332 8 K CA 0.201 56.494 56.287 0.010 0.000 1.426 8 K CB 0.025 32.531 32.500 0.010 0.000 2.671 8 K HN -0.294 7.963 8.250 0.011 0.000 0.198 9 R N 0.189 120.692 120.500 0.006 0.000 2.039 9 R HA -0.004 4.340 4.340 0.007 0.000 0.218 9 R C 0.658 176.960 176.300 0.004 0.000 1.220 9 R CA 1.611 57.714 56.100 0.004 0.000 0.993 9 R CB 0.077 30.377 30.300 -0.001 0.000 0.881 9 R HN 0.353 8.626 8.270 0.004 0.000 0.450 10 T N 0.747 115.301 114.554 -0.001 0.000 2.496 10 T HA -0.201 4.141 4.350 -0.013 0.000 0.254 10 T C -0.879 173.823 174.700 0.004 0.000 1.161 10 T CA 2.911 65.008 62.100 -0.006 0.000 1.231 10 T CB 0.439 69.301 68.868 -0.010 0.000 0.866 10 T HN -0.112 8.127 8.240 -0.002 0.000 0.396 11 c N -6.822 111.783 118.600 0.009 0.000 3.280 11 c HA 0.184 4.771 4.570 0.027 0.000 0.348 11 c C -1.399 172.703 174.090 0.021 0.000 2.120 11 c CA -1.536 54.806 56.329 0.022 0.000 1.109 11 c CB 0.908 43.435 42.510 0.029 0.000 2.410 11 c HN -0.664 7.570 8.230 0.006 0.000 0.399 12 V N -1.292 118.639 119.914 0.028 0.000 3.204 12 V HA 0.229 4.361 4.120 0.020 0.000 0.218 12 V C 0.237 176.346 176.094 0.026 0.000 1.159 12 V CA 1.379 63.695 62.300 0.026 0.000 1.282 12 V CB 0.568 32.408 31.823 0.029 0.000 1.225 12 V HN 0.214 8.427 8.190 0.037 0.000 0.509 13 S N -0.350 115.371 115.700 0.035 0.000 2.667 13 S HA 0.113 4.600 4.470 0.028 0.000 0.292 13 S C -1.463 173.164 174.600 0.045 0.000 1.108 13 S CA -1.138 57.084 58.200 0.037 0.000 0.992 13 S CB 1.137 64.362 63.200 0.041 0.000 1.269 13 S HN -0.433 7.903 8.310 0.043 0.000 0.528 14 L N 1.686 122.940 121.223 0.051 0.000 2.313 14 L HA 0.087 4.458 4.340 0.051 0.000 0.273 14 L C -0.662 176.270 176.870 0.104 0.000 1.028 14 L CA -0.479 54.397 54.840 0.059 0.000 0.871 14 L CB -0.163 41.919 42.059 0.038 0.000 1.242 14 L HN 0.217 8.476 8.230 0.049 0.000 0.434 15 T N 4.106 118.748 114.554 0.147 0.000 14.213 15 T HA -0.250 4.284 4.350 0.306 0.000 0.420 15 T C 0.016 174.819 174.700 0.172 0.000 1.440 15 T CA 1.419 63.660 62.100 0.236 0.000 2.335 15 T CB -0.542 68.505 68.868 0.298 0.000 2.754 15 T HN 0.536 8.858 8.240 0.136 0.000 0.199 16 T N 0.280 114.932 114.554 0.162 0.000 6.424 16 T HA -0.296 4.096 4.350 0.070 0.000 0.279 16 T C -1.370 173.362 174.700 0.053 0.000 2.176 16 T CA 2.101 64.254 62.100 0.087 0.000 3.628 16 T CB -0.374 68.536 68.868 0.070 0.000 1.165 16 T HN 0.265 8.632 8.240 0.212 0.000 1.080 17 Q N -1.755 118.094 119.800 0.082 0.000 3.021 17 Q HA 0.157 4.484 4.340 -0.022 0.000 0.234 17 Q C -1.490 174.512 176.000 0.003 0.000 0.930 17 Q CA -1.446 54.375 55.803 0.029 0.000 0.714 17 Q CB 0.617 29.387 28.738 0.054 0.000 1.325 17 Q HN -0.212 8.064 8.270 0.161 0.091 0.473 18 R N 4.246 124.624 120.500 -0.203 0.000 2.605 18 R HA -0.046 3.937 4.340 -0.596 0.000 0.271 18 R C -0.967 175.151 176.300 -0.303 0.000 1.418 18 R CA 0.431 56.205 56.100 -0.544 0.000 1.102 18 R CB -0.981 28.752 30.300 -0.945 0.000 1.131 18 R HN 0.386 8.521 8.270 -0.225 0.000 0.554 19 L N 6.878 128.040 121.223 -0.101 0.000 2.371 19 L HA 0.204 4.497 4.340 -0.079 0.000 0.272 19 L C -1.699 175.119 176.870 -0.086 0.000 1.124 19 L CA -2.248 52.554 54.840 -0.063 0.000 0.816 19 L CB 0.124 42.186 42.059 0.005 0.000 1.129 19 L HN -0.470 7.778 8.230 0.046 0.009 0.448 20 P HA 0.140 4.514 4.420 -0.076 0.000 0.276 20 P C 0.717 177.978 177.300 -0.066 0.000 1.230 20 P CA -0.902 62.155 63.100 -0.072 0.000 0.776 20 P CB 0.918 32.581 31.700 -0.061 0.000 0.888 21 V N 4.607 124.479 119.914 -0.070 0.000 2.453 21 V HA -0.501 3.546 4.120 -0.123 0.000 0.252 21 V C 2.279 178.346 176.094 -0.045 0.000 1.068 21 V CA 3.777 66.028 62.300 -0.082 0.000 1.070 21 V CB -0.104 31.671 31.823 -0.080 0.000 0.664 21 V HN 0.313 8.468 8.190 -0.058 0.000 0.461 22 S N -0.400 115.279 115.700 -0.034 0.000 2.419 22 S HA -0.242 4.220 4.470 -0.015 0.000 0.233 22 S C 0.704 175.296 174.600 -0.013 0.000 1.016 22 S CA 2.672 60.860 58.200 -0.020 0.000 0.974 22 S CB -0.568 62.620 63.200 -0.020 0.000 0.786 22 S HN 0.075 8.345 8.310 -0.038 0.017 0.492 23 R N -2.308 118.181 120.500 -0.018 0.000 2.334 23 R HA 0.079 4.419 4.340 -0.001 0.000 0.216 23 R C -0.780 175.524 176.300 0.006 0.000 0.905 23 R CA -1.271 54.825 56.100 -0.006 0.000 1.064 23 R CB 0.426 30.719 30.300 -0.011 0.000 1.046 23 R HN 0.145 8.221 8.270 -0.030 0.176 0.508 24 I N -1.984 118.584 120.570 -0.003 0.000 2.525 24 I HA -0.002 4.197 4.170 0.048 0.000 0.301 24 I C -0.917 175.227 176.117 0.046 0.000 0.992 24 I CA -0.092 61.221 61.300 0.022 0.000 1.162 24 I CB 1.771 39.752 38.000 -0.031 0.000 1.332 24 I HN -0.099 7.877 8.210 -0.020 0.221 0.458 25 K N 3.689 124.140 120.400 0.085 0.000 2.253 25 K HA 0.238 4.599 4.320 0.068 0.000 0.225 25 K C -0.171 176.516 176.600 0.145 0.000 1.037 25 K CA 0.062 56.404 56.287 0.090 0.000 0.928 25 K CB 1.511 34.056 32.500 0.074 0.000 1.057 25 K HN 0.874 9.053 8.250 0.106 0.134 0.462 26 T N -3.332 111.330 114.554 0.179 0.000 2.910 26 T HA 0.254 4.817 4.350 0.355 0.000 0.287 26 T C -2.190 172.735 174.700 0.375 0.000 1.050 26 T CA -2.682 59.572 62.100 0.256 0.000 1.011 26 T CB 1.729 70.667 68.868 0.116 0.000 1.195 26 T HN -0.577 7.753 8.240 0.150 0.000 0.540 27 Y N -1.720 118.656 120.300 0.125 0.000 2.588 27 Y HA 1.103 5.898 4.550 0.152 -0.153 0.343 27 Y C -1.867 174.046 175.900 0.022 0.000 1.065 27 Y CA -3.306 54.876 58.100 0.136 0.000 1.038 27 Y CB 3.538 42.157 38.460 0.265 0.000 1.297 27 Y HN -0.034 8.367 8.280 0.201 0.000 0.467 28 T N 2.688 117.186 114.554 -0.094 0.000 2.937 28 T HA 0.309 4.476 4.350 -0.305 0.000 0.297 28 T C -1.776 172.843 174.700 -0.135 0.000 0.991 28 T CA -0.199 61.791 62.100 -0.183 0.000 0.990 28 T CB 2.752 71.543 68.868 -0.129 0.000 0.991 28 T HN 1.031 9.118 8.240 -0.033 0.133 0.440 29 I N 7.869 128.369 120.570 -0.117 0.000 2.378 29 I HA 0.715 5.023 4.170 -0.113 -0.205 0.291 29 I C -0.275 175.796 176.117 -0.076 0.000 0.992 29 I CA -1.499 59.750 61.300 -0.084 0.000 1.154 29 I CB 2.490 40.474 38.000 -0.026 0.000 1.315 29 I HN 0.441 8.561 8.210 -0.150 0.000 0.448 30 T N 6.212 120.722 114.554 -0.073 0.000 2.944 30 T HA 0.323 4.640 4.350 -0.056 0.000 0.284 30 T C 0.207 174.879 174.700 -0.046 0.000 1.010 30 T CA -2.079 59.986 62.100 -0.058 0.000 1.025 30 T CB 1.632 70.467 68.868 -0.056 0.000 1.079 30 T HN 0.270 8.460 8.240 -0.083 0.000 0.516 31 E N 0.378 120.555 120.200 -0.038 0.000 2.453 31 E HA 0.080 4.411 4.350 -0.031 0.000 0.211 31 E C 0.344 176.928 176.600 -0.027 0.000 0.897 31 E CA -0.666 55.716 56.400 -0.030 0.000 1.063 31 E CB 0.506 30.191 29.700 -0.025 0.000 1.080 31 E HN 0.464 8.802 8.360 -0.037 0.000 0.512 32 G N -0.685 108.099 108.800 -0.027 0.000 2.583 32 G HA2 0.007 3.955 3.960 -0.020 0.000 0.275 32 G HA3 0.007 3.954 3.960 -0.023 0.000 0.275 32 G C 0.522 175.408 174.900 -0.023 0.000 1.342 32 G CA -0.568 44.519 45.100 -0.023 0.000 1.030 32 G HN -0.617 7.654 8.290 -0.030 0.000 0.520 33 S N -1.766 113.922 115.700 -0.019 0.000 2.428 33 S HA -0.308 4.152 4.470 -0.017 0.000 0.240 33 S C 1.241 175.829 174.600 -0.021 0.000 1.036 33 S CA 2.562 60.751 58.200 -0.018 0.000 1.009 33 S CB -0.063 63.128 63.200 -0.015 0.000 0.803 33 S HN 0.005 8.304 8.310 -0.018 0.000 0.486 34 L N -1.352 119.856 121.223 -0.026 0.000 1.976 34 L HA -0.232 4.091 4.340 -0.028 0.000 0.209 34 L C -0.206 176.642 176.870 -0.038 0.000 1.071 34 L CA 1.287 56.108 54.840 -0.032 0.000 0.746 34 L CB 0.301 42.338 42.059 -0.036 0.000 0.890 34 L HN -0.693 7.487 8.230 -0.026 0.034 0.432 35 R N -2.809 117.667 120.500 -0.041 0.000 3.184 35 R HA -0.453 4.036 4.340 -0.046 -0.177 0.242 35 R C -1.505 174.760 176.300 -0.058 0.000 0.907 35 R CA 0.704 56.777 56.100 -0.045 0.000 0.618 35 R CB -2.158 28.122 30.300 -0.034 0.000 1.016 35 R HN -0.263 7.984 8.270 -0.038 0.000 0.469 36 A N -3.182 119.593 122.820 -0.075 0.000 2.469 36 A HA 0.560 4.821 4.320 -0.099 0.000 0.299 36 A C -2.294 175.196 177.584 -0.156 0.000 1.098 36 A CA -1.657 50.318 52.037 -0.102 0.000 0.737 36 A CB 4.170 23.119 19.000 -0.084 0.000 1.312 36 A HN -0.186 7.929 8.150 -0.073 -0.009 0.414 37 V N -2.074 117.694 119.914 -0.243 0.000 2.364 37 V HA 0.521 4.576 4.120 -0.294 -0.111 0.272 37 V C -1.831 173.913 176.094 -0.583 0.000 1.036 37 V CA -1.770 60.277 62.300 -0.421 0.000 0.880 37 V CB 0.328 31.826 31.823 -0.542 0.000 0.991 37 V HN 0.734 8.680 8.190 -0.230 0.106 0.460 38 I N 8.049 128.363 120.570 -0.427 0.000 2.315 38 I HA 0.529 4.762 4.170 -0.265 -0.222 0.291 38 I C -0.937 175.035 176.117 -0.242 0.000 1.006 38 I CA -2.340 58.788 61.300 -0.287 0.000 1.265 38 I CB 0.318 38.245 38.000 -0.122 0.000 1.387 38 I HN 1.272 9.167 8.210 -0.297 0.137 0.475 39 F N 7.837 127.836 119.950 0.082 0.000 2.402 39 F HA 0.406 5.123 4.527 0.148 -0.100 0.355 39 F C -0.545 175.305 175.800 0.084 0.000 1.123 39 F CA -2.288 55.775 58.000 0.105 0.000 1.021 39 F CB 1.324 40.384 39.000 0.099 0.000 1.160 39 F HN 1.269 9.463 8.300 0.028 0.122 0.451 40 I N 4.368 125.103 120.570 0.276 0.000 2.359 40 I HA 0.331 4.729 4.170 0.141 -0.143 0.294 40 I C -0.093 176.110 176.117 0.144 0.000 0.987 40 I CA -0.938 60.460 61.300 0.164 0.000 1.225 40 I CB 1.544 39.611 38.000 0.112 0.000 1.366 40 I HN 1.251 9.534 8.210 0.315 0.117 0.466 41 T N 3.534 118.151 114.554 0.105 0.000 2.912 41 T HA 0.445 4.980 4.350 0.076 -0.139 0.280 41 T C 1.490 176.224 174.700 0.057 0.000 0.989 41 T CA -2.072 60.074 62.100 0.076 0.000 0.995 41 T CB 1.608 70.515 68.868 0.064 0.000 1.077 41 T HN 0.327 8.625 8.240 0.097 0.000 0.531 42 K N 1.238 121.665 120.400 0.044 0.000 2.442 42 K HA -0.220 4.122 4.320 0.038 0.000 0.198 42 K C 0.909 177.527 176.600 0.030 0.000 1.042 42 K CA 2.786 59.094 56.287 0.035 0.000 0.958 42 K CB -0.755 31.762 32.500 0.028 0.000 0.766 42 K HN 0.371 8.644 8.250 0.040 0.000 0.474 43 R N -2.457 118.062 120.500 0.032 0.000 2.246 43 R HA 0.029 4.382 4.340 0.023 0.000 0.199 43 R C 0.424 176.742 176.300 0.029 0.000 0.984 43 R CA 0.396 56.513 56.100 0.027 0.000 1.015 43 R CB 0.602 30.918 30.300 0.026 0.000 0.930 43 R HN -0.283 7.945 8.270 0.037 0.064 0.475 44 G N -1.851 106.971 108.800 0.036 0.000 2.179 44 G HA2 -0.354 3.628 3.960 0.037 0.000 0.220 44 G HA3 -0.354 3.623 3.960 0.029 0.000 0.220 44 G C -0.946 173.978 174.900 0.041 0.000 0.990 44 G CA -0.220 44.901 45.100 0.035 0.000 0.646 44 G HN -0.095 8.047 8.290 0.043 0.173 0.517 45 L N 2.486 123.737 121.223 0.047 0.000 2.315 45 L HA -0.020 4.346 4.340 0.045 0.000 0.283 45 L C -1.196 175.718 176.870 0.073 0.000 1.089 45 L CA -0.326 54.546 54.840 0.053 0.000 0.833 45 L CB 0.681 42.769 42.059 0.049 0.000 1.170 45 L HN -0.656 7.543 8.230 0.046 0.058 0.442 46 K N 4.442 124.883 120.400 0.068 0.000 2.182 46 K HA 0.751 5.386 4.320 0.116 -0.245 0.262 46 K C -1.557 175.093 176.600 0.083 0.000 0.957 46 K CA -1.747 54.590 56.287 0.083 0.000 0.842 46 K CB 1.874 34.407 32.500 0.056 0.000 1.099 46 K HN 0.144 8.425 8.250 0.053 0.000 0.438 47 V N 1.398 121.383 119.914 0.119 0.000 3.040 47 V HA 0.410 4.576 4.120 0.076 0.000 0.312 47 V C -2.151 173.982 176.094 0.065 0.000 1.115 47 V CA -2.753 59.614 62.300 0.112 0.000 0.998 47 V CB 4.401 36.324 31.823 0.165 0.000 1.042 47 V HN 0.493 8.675 8.190 0.168 0.109 0.433 48 c N 1.763 120.382 118.600 0.031 0.000 2.399 48 c HA 1.147 5.834 4.570 -0.145 -0.204 0.348 48 c C -1.792 172.291 174.090 -0.012 0.000 1.183 48 c CA -3.880 52.419 56.329 -0.051 0.000 2.023 48 c CB 2.517 45.000 42.510 -0.045 0.000 2.361 48 c HN 0.546 8.806 8.230 0.050 0.000 0.521 49 A N -0.357 122.401 122.820 -0.103 0.000 2.606 49 A HA 0.456 4.883 4.320 0.049 -0.077 0.293 49 A C -2.410 175.119 177.584 -0.092 0.000 1.082 49 A CA -0.892 51.129 52.037 -0.027 0.000 0.685 49 A CB 3.304 22.358 19.000 0.090 0.000 1.284 49 A HN 0.644 8.577 8.150 -0.211 0.091 0.408 50 D N 1.145 121.518 120.400 -0.044 0.000 2.308 50 D HA 0.418 5.020 4.640 -0.064 0.000 0.251 50 D C -0.036 176.200 176.300 -0.107 0.000 1.127 50 D CA -1.924 52.040 54.000 -0.060 0.000 0.876 50 D CB 1.081 41.870 40.800 -0.019 0.000 1.176 50 D HN -0.320 8.056 8.370 0.010 0.000 0.446 51 P HA -0.043 4.290 4.420 -0.145 0.000 0.242 51 P C -0.149 177.097 177.300 -0.090 0.000 1.197 51 P CA 0.667 63.700 63.100 -0.112 0.000 0.765 51 P CB 0.400 32.048 31.700 -0.087 0.000 0.936 52 Q N -1.990 117.768 119.800 -0.070 0.000 2.451 52 Q HA -0.144 4.172 4.340 -0.039 0.000 0.206 52 Q C -1.515 174.458 176.000 -0.046 0.000 0.947 52 Q CA 0.243 56.020 55.803 -0.043 0.000 0.937 52 Q CB -0.625 28.101 28.738 -0.020 0.000 1.025 52 Q HN 0.136 8.277 8.270 -0.064 0.092 0.511 53 A N 0.227 122.989 122.820 -0.098 0.000 2.301 53 A HA 0.227 4.542 4.320 -0.009 0.000 0.298 53 A C -0.087 177.396 177.584 -0.168 0.000 1.185 53 A CA -0.406 51.561 52.037 -0.116 0.000 0.830 53 A CB 0.749 19.619 19.000 -0.216 0.000 1.112 53 A HN -0.627 7.389 8.150 -0.136 0.051 0.508 54 T N 6.178 120.707 114.554 -0.042 0.000 2.821 54 T HA -0.331 3.991 4.350 -0.047 0.000 0.267 54 T C 0.757 175.454 174.700 -0.004 0.000 1.046 54 T CA 4.220 66.310 62.100 -0.016 0.000 1.139 54 T CB 0.085 68.977 68.868 0.040 0.000 0.871 54 T HN 0.587 8.845 8.240 0.031 0.000 0.454 55 W N -0.031 121.277 121.300 0.013 0.000 2.363 55 W HA -0.281 4.373 4.660 -0.010 0.000 0.296 55 W C 0.429 176.952 176.519 0.006 0.000 1.212 55 W CA 2.672 60.018 57.345 0.001 0.000 1.260 55 W CB -1.181 28.277 29.460 -0.002 0.000 1.131 55 W HN -0.231 8.093 8.180 0.241 0.000 0.530 56 V N 2.405 121.629 119.914 -1.150 0.000 2.307 56 V HA -0.599 2.504 4.120 -1.696 0.000 0.245 56 V C 2.366 178.229 176.094 -0.384 0.000 1.045 56 V CA 4.253 65.859 62.300 -1.156 0.000 1.024 56 V CB -0.634 30.605 31.823 -0.973 0.000 0.651 56 V HN -0.481 6.917 8.190 -1.146 0.104 0.449 57 R N -0.500 119.849 120.500 -0.252 0.000 2.120 57 R HA -0.400 3.878 4.340 -0.103 0.000 0.234 57 R C 2.294 178.542 176.300 -0.086 0.000 1.123 57 R CA 3.963 59.990 56.100 -0.121 0.000 0.975 57 R CB -0.375 29.875 30.300 -0.083 0.000 0.866 57 R HN -0.195 7.845 8.270 -0.274 0.066 0.446 58 D N -0.813 119.550 120.400 -0.062 0.000 2.117 58 D HA -0.184 4.445 4.640 -0.019 0.000 0.198 58 D C 2.372 178.652 176.300 -0.034 0.000 0.982 58 D CA 3.803 57.795 54.000 -0.014 0.000 0.828 58 D CB -0.028 40.803 40.800 0.053 0.000 0.967 58 D HN 0.049 8.174 8.370 -0.067 0.205 0.464 59 V N 0.895 120.785 119.914 -0.041 0.000 2.427 59 V HA -0.388 3.705 4.120 -0.046 0.000 0.248 59 V C 1.580 177.560 176.094 -0.190 0.000 1.051 59 V CA 3.773 66.020 62.300 -0.088 0.000 1.048 59 V CB 0.020 31.805 31.823 -0.064 0.000 0.666 59 V HN -0.133 7.954 8.190 -0.045 0.076 0.456 60 V N 0.740 120.548 119.914 -0.176 0.000 2.332 60 V HA -0.606 3.291 4.120 -0.371 0.000 0.248 60 V C 1.386 177.291 176.094 -0.315 0.000 1.055 60 V CA 4.861 67.004 62.300 -0.261 0.000 1.038 60 V CB -0.284 31.472 31.823 -0.112 0.000 0.651 60 V HN 0.623 8.539 8.190 -0.139 0.190 0.450 61 R N -1.186 119.218 120.500 -0.161 0.000 2.083 61 R HA -0.367 3.919 4.340 -0.090 0.000 0.237 61 R C 2.158 178.393 176.300 -0.108 0.000 1.137 61 R CA 2.785 58.823 56.100 -0.104 0.000 0.951 61 R CB -0.818 29.449 30.300 -0.054 0.000 0.851 61 R HN -0.480 7.628 8.270 -0.119 0.091 0.434 62 S N -0.570 115.064 115.700 -0.111 0.000 2.357 62 S HA -0.165 4.273 4.470 -0.054 0.000 0.221 62 S C 2.337 176.870 174.600 -0.111 0.000 1.031 62 S CA 2.857 61.006 58.200 -0.085 0.000 0.982 62 S CB -0.351 62.809 63.200 -0.065 0.000 0.853 62 S HN -0.670 7.495 8.310 -0.110 0.079 0.458 63 M N 1.704 121.181 119.600 -0.206 0.000 2.116 63 M HA -0.427 3.987 4.480 -0.109 0.000 0.255 63 M C 2.041 178.278 176.300 -0.105 0.000 1.075 63 M CA 3.017 58.181 55.300 -0.228 0.000 1.087 63 M CB -1.383 30.908 32.600 -0.516 0.000 1.340 63 M HN 0.675 8.701 8.290 -0.243 0.118 0.402 64 D N -1.919 118.388 120.400 -0.154 0.000 2.123 64 D HA -0.320 4.569 4.640 0.415 0.000 0.196 64 D C 1.776 178.130 176.300 0.090 0.000 0.992 64 D CA 3.224 57.295 54.000 0.117 0.000 0.833 64 D CB -0.071 40.785 40.800 0.093 0.000 0.954 64 D HN -0.393 7.798 8.370 -0.293 0.004 0.455 65 R N -2.004 118.512 120.500 0.025 0.000 2.115 65 R HA -0.284 4.078 4.340 0.036 0.000 0.226 65 R C 2.842 179.161 176.300 0.030 0.000 1.100 65 R CA 2.604 58.719 56.100 0.025 0.000 0.980 65 R CB -0.265 30.038 30.300 0.005 0.000 0.875 65 R HN 0.012 8.171 8.270 -0.014 0.103 0.445 66 K N -0.534 119.881 120.400 0.025 0.000 2.097 66 K HA -0.166 4.167 4.320 0.022 0.000 0.205 66 K C 0.999 177.635 176.600 0.060 0.000 1.050 66 K CA 2.469 58.774 56.287 0.031 0.000 0.938 66 K CB 0.048 32.557 32.500 0.015 0.000 0.718 66 K HN 0.080 8.119 8.250 0.006 0.214 0.442 67 S N -3.240 112.520 115.700 0.099 0.000 2.661 67 S HA 0.141 4.659 4.470 0.080 0.000 0.245 67 S C -0.678 173.988 174.600 0.111 0.000 1.117 67 S CA -2.076 56.192 58.200 0.114 0.000 1.091 67 S CB 0.215 63.513 63.200 0.164 0.000 0.887 67 S HN 0.062 8.245 8.310 0.118 0.198 0.491 68 N N 2.682 121.432 118.700 0.084 0.000 2.080 68 N HA -0.091 4.735 4.740 0.093 -0.030 0.189 68 N C 0.554 176.094 175.510 0.050 0.000 1.036 68 N CA 2.211 55.303 53.050 0.071 0.000 0.846 68 N CB 0.656 39.174 38.487 0.052 0.000 1.015 68 N HN -0.626 7.655 8.380 0.068 0.140 0.423 69 T N -0.954 113.624 114.554 0.040 0.000 3.278 69 T HA 0.247 4.613 4.350 0.026 0.000 0.246 69 T C -1.064 173.652 174.700 0.027 0.000 1.281 69 T CA 1.053 63.170 62.100 0.029 0.000 1.281 69 T CB -0.396 68.486 68.868 0.023 0.000 1.064 69 T HN 0.164 8.428 8.240 0.040 0.000 0.628 70 R N 0.658 121.177 120.500 0.032 0.000 2.944 70 R HA -0.042 4.311 4.340 0.022 0.000 0.086 70 R C 0.139 176.455 176.300 0.027 0.000 0.817 70 R CA 1.248 57.365 56.100 0.029 0.000 2.369 70 R CB 0.894 31.215 30.300 0.035 0.000 1.534 70 R HN -0.332 7.911 8.270 0.037 0.049 0.491 71 N N 0.923 119.645 118.700 0.036 0.000 2.027 71 N HA -0.352 4.405 4.740 0.028 0.000 0.200 71 N C -0.858 174.650 175.510 -0.003 0.000 1.042 71 N CA 2.859 55.921 53.050 0.019 0.000 0.871 71 N CB 0.382 38.875 38.487 0.011 0.000 1.063 71 N HN -0.262 8.036 8.380 0.051 0.113 0.438 72 N N -5.873 112.824 118.700 -0.005 0.000 3.664 72 N HA -0.012 4.725 4.740 -0.005 0.000 0.139 72 N C -0.376 175.130 175.510 -0.007 0.000 1.286 72 N CA 0.012 53.056 53.050 -0.010 0.000 1.541 72 N CB -0.667 37.805 38.487 -0.025 0.000 1.689 72 N HN -0.078 8.303 8.380 0.002 0.000 0.695 73 M N -0.567 119.034 119.600 0.002 0.000 3.663 73 M HA 0.288 4.769 4.480 0.002 0.000 0.198 73 M C -1.766 174.535 176.300 0.001 0.000 1.365 73 M CA 0.523 55.825 55.300 0.004 0.000 1.595 73 M CB -2.117 30.488 32.600 0.010 0.000 1.120 73 M HN 0.045 8.339 8.290 0.006 0.000 0.522 74 I N -3.826 116.742 120.570 -0.003 0.000 3.181 74 I HA 0.391 4.560 4.170 -0.002 0.000 0.311 74 I C -1.545 174.568 176.117 -0.007 0.000 1.287 74 I CA -1.028 60.270 61.300 -0.004 0.000 0.958 74 I CB 2.819 40.817 38.000 -0.003 0.000 1.294 74 I HN -0.245 7.869 8.210 -0.007 0.092 0.467 75 Q N 1.156 120.953 119.800 -0.006 0.000 3.345 75 Q HA 0.258 4.592 4.340 -0.010 0.000 0.204 75 Q C -1.356 174.640 176.000 -0.006 0.000 0.847 75 Q CA -0.257 55.541 55.803 -0.008 0.000 0.780 75 Q CB 1.762 30.496 28.738 -0.008 0.000 1.426 75 Q HN 0.336 8.604 8.270 -0.004 0.000 0.460 76 T N -0.766 113.784 114.554 -0.007 0.000 2.779 76 T HA -0.114 4.234 4.350 -0.004 0.000 0.348 76 T C -0.540 174.156 174.700 -0.005 0.000 1.090 76 T CA 0.338 62.435 62.100 -0.006 0.000 1.111 76 T CB 0.797 69.661 68.868 -0.006 0.000 1.026 76 T HN -0.451 7.784 8.240 -0.008 0.000 0.547 77 K N 3.076 123.473 120.400 -0.004 0.000 2.404 77 K HA 0.346 4.664 4.320 -0.005 0.000 0.257 77 K C -1.739 174.858 176.600 -0.004 0.000 1.026 77 K CA -2.138 54.146 56.287 -0.004 0.000 0.951 77 K CB 0.477 32.975 32.500 -0.003 0.000 1.203 77 K HN 0.177 8.424 8.250 -0.004 0.000 0.446 78 P HA 0.097 4.514 4.420 -0.005 0.000 0.274 78 P C -0.755 176.542 177.300 -0.004 0.000 1.256 78 P CA -0.639 62.459 63.100 -0.005 0.000 0.795 78 P CB 0.565 32.262 31.700 -0.006 0.000 1.038 79 T N -0.854 113.698 114.554 -0.004 0.000 2.902 79 T HA 0.226 4.574 4.350 -0.003 0.000 0.280 79 T C 0.222 174.920 174.700 -0.004 0.000 0.992 79 T CA -0.272 61.826 62.100 -0.003 0.000 1.015 79 T CB 0.655 69.521 68.868 -0.003 0.000 1.044 79 T HN 0.043 8.280 8.240 -0.004 0.000 0.520 80 G N 2.237 111.036 108.800 -0.003 0.000 3.088 80 G HA2 0.183 4.141 3.960 -0.004 0.000 0.197 80 G HA3 0.183 4.141 3.960 -0.003 0.000 0.197 80 G C -0.844 174.055 174.900 -0.003 0.000 1.611 80 G CA 0.638 45.736 45.100 -0.003 0.000 0.771 80 G HN -0.017 8.272 8.290 -0.003 0.000 0.789 81 T N -0.875 113.678 114.554 -0.003 0.000 2.634 81 T HA 0.221 4.570 4.350 -0.002 0.000 0.247 81 T C -1.139 173.560 174.700 -0.002 0.000 1.061 81 T CA -0.321 61.777 62.100 -0.002 0.000 1.221 81 T CB 0.600 69.466 68.868 -0.002 0.000 1.782 81 T HN -0.230 8.009 8.240 -0.003 0.000 0.437 82 Q N -0.455 119.344 119.800 -0.002 0.000 2.756 82 Q HA 0.222 4.561 4.340 -0.002 0.000 0.295 82 Q C -1.879 174.120 176.000 -0.002 0.000 0.903 82 Q CA -0.151 55.651 55.803 -0.002 0.000 0.768 82 Q CB 1.881 30.618 28.738 -0.002 0.000 1.472 82 Q HN -0.116 8.153 8.270 -0.002 0.000 0.416 83 Q N -0.444 119.355 119.800 -0.002 0.000 2.534 83 Q HA 0.255 4.594 4.340 -0.002 0.000 0.290 83 Q C -2.014 173.985 176.000 -0.001 0.000 0.991 83 Q CA -0.156 55.647 55.803 -0.002 0.000 0.783 83 Q CB 1.823 30.560 28.738 -0.002 0.000 1.470 83 Q HN 0.276 8.545 8.270 -0.002 0.000 0.406 84 S N 0.564 116.263 115.700 -0.001 0.000 2.636 84 S HA 0.666 5.135 4.470 -0.001 0.000 0.268 84 S C -1.715 172.884 174.600 -0.001 0.000 1.159 84 S CA -0.729 57.471 58.200 -0.001 0.000 0.815 84 S CB 2.650 65.849 63.200 -0.001 0.000 1.130 84 S HN 0.297 8.606 8.310 -0.001 0.000 0.471 85 T N 1.000 115.553 114.554 -0.001 0.000 2.821 85 T HA 0.445 4.795 4.350 -0.001 0.000 0.306 85 T C -1.540 173.160 174.700 -0.001 0.000 1.313 85 T CA -0.256 61.843 62.100 -0.001 0.000 1.012 85 T CB 1.559 70.426 68.868 -0.001 0.000 1.298 85 T HN 0.207 8.446 8.240 -0.001 0.000 0.502 86 N N 0.523 119.223 118.700 -0.001 0.000 2.697 86 N HA 0.542 5.281 4.740 -0.001 0.000 0.272 86 N C -1.710 173.800 175.510 -0.001 0.000 1.381 86 N CA -0.495 52.554 53.050 -0.001 0.000 0.797 86 N CB 3.146 41.633 38.487 -0.001 0.000 1.523 86 N HN 0.652 9.032 8.380 -0.001 0.000 0.518 87 T N -2.213 112.341 114.554 -0.001 0.000 2.754 87 T HA 0.587 4.936 4.350 -0.001 0.000 0.296 87 T C -2.113 172.586 174.700 -0.001 0.000 1.205 87 T CA -0.830 61.270 62.100 -0.001 0.000 1.009 87 T CB 2.676 71.544 68.868 -0.001 0.000 1.368 87 T HN 0.251 8.490 8.240 -0.001 0.000 0.509 88 A N 1.486 124.306 122.820 -0.001 0.000 2.522 88 A HA 0.290 4.609 4.320 -0.001 0.000 0.290 88 A C -2.223 175.360 177.584 -0.001 0.000 1.047 88 A CA 0.727 52.764 52.037 -0.001 0.000 0.935 88 A CB 0.946 19.945 19.000 -0.001 0.000 1.451 88 A HN 0.380 8.529 8.150 -0.001 0.000 0.398 89 V N 3.013 122.927 119.914 -0.001 0.000 2.697 89 V HA 0.136 4.255 4.120 -0.000 0.000 0.296 89 V C -1.577 174.517 176.094 -0.000 0.000 1.140 89 V CA -0.477 61.823 62.300 -0.000 0.000 0.921 89 V CB 1.778 33.601 31.823 -0.000 0.000 1.036 89 V HN -0.078 8.112 8.190 -0.000 0.000 0.438 90 T N 6.453 121.006 114.554 -0.000 0.000 2.885 90 T HA 0.442 4.792 4.350 -0.000 0.000 0.285 90 T C -0.637 174.062 174.700 -0.000 0.000 1.019 90 T CA -0.640 61.460 62.100 -0.000 0.000 1.010 90 T CB 1.172 70.040 68.868 -0.000 0.000 1.022 90 T HN -0.188 8.052 8.240 -0.000 0.000 0.466 91 L N 1.078 122.301 121.223 -0.000 0.000 2.535 91 L HA -0.109 4.231 4.340 -0.000 0.000 0.301 91 L C -0.159 176.711 176.870 -0.000 0.000 1.275 91 L CA 0.441 55.281 54.840 -0.000 0.000 0.843 91 L CB 0.362 42.421 42.059 -0.000 0.000 1.094 91 L HN -0.040 8.190 8.230 -0.000 0.000 0.532 92 T N 2.102 116.656 114.554 -0.000 0.000 2.799 92 T HA 0.058 4.408 4.350 -0.000 0.000 0.286 92 T C 0.061 174.761 174.700 -0.000 0.000 0.973 92 T CA 0.053 62.153 62.100 -0.000 0.000 1.035 92 T CB -0.169 68.699 68.868 -0.000 0.000 0.932 92 T HN 0.017 8.257 8.240 -0.000 0.000 0.469 93 G N 0.000 108.800 108.800 -0.000 0.000 5.446 93 G HA2 0.000 nan 3.960 nan 0.000 0.244 93 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 93 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 93 G HN 0.000 8.290 8.290 -0.000 0.000 0.925