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 1ncu_1_A DATA FIRST_RESID -6 DATA SEQUENCE SKTTLAARIL TKPRSMTVYE GESARFSCDT DGEPVPTVTW LRKGQVLSTS DATA SEQUENCE ARHQVTTTKY KSTFEISSVQ ASDEGNYSVV VENSEGKQEA EFTLTIQK 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 -6 S HA 0.000 4.512 4.470 0.070 0.000 0.327 -6 S C 0.000 174.651 174.600 0.086 0.000 1.055 -6 S CA 0.000 58.233 58.200 0.054 0.000 1.107 -6 S CB 0.000 63.222 63.200 0.036 0.000 0.593 -5 K N -1.755 118.675 120.400 0.049 0.000 2.974 -5 K HA 0.115 4.472 4.320 0.060 0.000 0.144 -5 K C -1.632 174.985 176.600 0.028 0.000 1.066 -5 K CA 0.956 57.273 56.287 0.049 0.000 1.110 -5 K CB -1.263 31.268 32.500 0.051 0.000 0.748 -5 K HN -0.351 7.917 8.250 0.030 0.000 0.389 -4 T N -1.472 113.096 114.554 0.022 0.000 3.491 -4 T HA 0.120 4.478 4.350 0.014 0.000 0.284 -4 T C -0.521 174.186 174.700 0.012 0.000 0.905 -4 T CA 1.050 63.159 62.100 0.014 0.000 1.017 -4 T CB 0.579 69.452 68.868 0.009 0.000 1.202 -4 T HN -0.182 8.073 8.240 0.025 0.000 0.518 -3 T N 1.838 116.399 114.554 0.013 0.000 4.645 -3 T HA 0.079 4.435 4.350 0.010 0.000 0.311 -3 T C -1.993 172.714 174.700 0.011 0.000 0.904 -3 T CA 0.741 62.846 62.100 0.010 0.000 0.907 -3 T CB -0.210 68.661 68.868 0.006 0.000 0.959 -3 T HN -0.383 7.865 8.240 0.014 0.000 0.417 -2 L N -0.076 121.157 121.223 0.017 0.000 2.397 -2 L HA 0.364 4.712 4.340 0.013 0.000 0.266 -2 L C -2.000 174.882 176.870 0.020 0.000 1.040 -2 L CA -1.209 53.642 54.840 0.019 0.000 0.800 -2 L CB 2.044 44.119 42.059 0.027 0.000 1.324 -2 L HN -0.668 7.732 8.230 0.021 -0.157 0.469 -1 A N -0.246 122.586 122.820 0.019 0.000 3.891 -1 A HA 0.216 4.602 4.320 0.013 -0.059 0.173 -1 A C -2.377 175.217 177.584 0.017 0.000 0.735 -1 A CA -0.633 51.412 52.037 0.014 0.000 0.892 -1 A CB 2.204 21.208 19.000 0.006 0.000 1.601 -1 A HN 0.281 8.443 8.150 0.019 0.000 0.796 0 A N -0.219 122.605 122.820 0.007 0.000 2.332 0 A HA 0.935 5.448 4.320 0.017 -0.184 0.300 0 A C -1.127 176.456 177.584 -0.002 0.000 1.153 0 A CA -1.498 50.542 52.037 0.004 0.000 0.764 0 A CB 1.428 20.421 19.000 -0.012 0.000 1.174 0 A HN 0.127 8.277 8.150 0.001 0.000 0.467 1 R N 0.908 121.412 120.500 0.006 0.000 2.869 1 R HA 0.512 5.063 4.340 -0.008 -0.216 0.263 1 R C -2.374 173.929 176.300 0.004 0.000 1.066 1 R CA -1.876 54.224 56.100 0.001 0.000 0.960 1 R CB 3.244 33.548 30.300 0.007 0.000 1.221 1 R HN -0.539 7.742 8.270 0.019 0.000 0.474 2 I N -1.124 119.447 120.570 0.002 0.000 2.330 2 I HA 0.180 4.356 4.170 0.010 0.000 0.289 2 I C -0.859 175.271 176.117 0.023 0.000 1.001 2 I CA -1.207 60.098 61.300 0.009 0.000 1.193 2 I CB -0.548 37.452 38.000 -0.000 0.000 1.345 2 I HN 0.119 8.488 8.210 -0.000 -0.160 0.461 3 L N 8.620 129.864 121.223 0.034 0.000 2.121 3 L HA 0.096 4.453 4.340 0.028 0.000 0.200 3 L C -0.010 176.886 176.870 0.043 0.000 1.077 3 L CA 2.319 57.180 54.840 0.035 0.000 0.766 3 L CB 1.369 43.452 42.059 0.039 0.000 0.931 3 L HN 0.323 8.577 8.230 0.040 0.000 0.452 4 T N -1.050 113.538 114.554 0.057 0.000 3.401 4 T HA 0.285 4.670 4.350 0.059 0.000 0.341 4 T C -1.223 173.530 174.700 0.088 0.000 1.674 4 T CA -1.440 60.700 62.100 0.067 0.000 1.600 4 T CB -0.220 68.689 68.868 0.069 0.000 0.974 4 T HN -0.631 7.646 8.240 0.062 0.000 0.672 5 K N 3.851 124.301 120.400 0.083 0.000 2.323 5 K HA -0.090 4.290 4.320 0.101 0.000 0.259 5 K C -2.009 174.678 176.600 0.145 0.000 0.993 5 K CA -0.638 55.714 56.287 0.108 0.000 0.866 5 K CB -1.173 31.386 32.500 0.098 0.000 0.997 5 K HN -0.249 8.041 8.250 0.066 0.000 0.524 6 P HA 0.191 4.721 4.420 0.183 0.000 0.284 6 P C -1.178 176.140 177.300 0.030 0.000 1.258 6 P CA -0.512 62.673 63.100 0.142 0.000 0.824 6 P CB 1.010 32.814 31.700 0.174 0.000 1.038 7 R N 0.273 120.781 120.500 0.013 0.000 2.527 7 R HA 0.054 4.431 4.340 0.062 0.000 0.236 7 R C -0.587 175.601 176.300 -0.188 0.000 1.257 7 R CA -0.433 55.673 56.100 0.010 0.000 1.088 7 R CB 0.672 31.031 30.300 0.098 0.000 1.396 7 R HN 0.030 8.372 8.270 0.120 0.000 0.571 8 S N -1.768 113.914 115.700 -0.030 0.000 2.776 8 S HA 0.086 4.415 4.470 -0.236 0.000 0.306 8 S C -1.421 173.231 174.600 0.087 0.000 1.114 8 S CA -0.436 57.740 58.200 -0.040 0.000 0.973 8 S CB 2.198 65.462 63.200 0.107 0.000 1.250 8 S HN -0.131 8.211 8.310 0.054 0.000 0.549 9 M N -1.423 118.261 119.600 0.140 0.000 3.069 9 M HA 0.149 4.730 4.480 0.167 0.000 0.274 9 M C -2.478 173.920 176.300 0.163 0.000 1.146 9 M CA 0.512 55.933 55.300 0.202 0.000 0.807 9 M CB 4.506 37.334 32.600 0.379 0.000 1.621 9 M HN 0.435 8.802 8.290 0.128 0.000 0.521 10 T N 3.520 118.155 114.554 0.135 0.000 3.237 10 T HA 0.354 4.912 4.350 0.120 -0.136 0.319 10 T C -1.620 173.142 174.700 0.103 0.000 1.037 10 T CA -0.304 61.863 62.100 0.112 0.000 1.048 10 T CB 1.154 70.076 68.868 0.090 0.000 1.081 10 T HN -0.008 8.308 8.240 0.126 0.000 0.455 11 V N 2.778 122.756 119.914 0.107 0.000 3.069 11 V HA 0.428 4.622 4.120 0.122 0.000 0.312 11 V C -2.020 174.168 176.094 0.157 0.000 1.369 11 V CA -2.903 59.469 62.300 0.121 0.000 1.047 11 V CB 0.681 32.560 31.823 0.093 0.000 1.098 11 V HN 0.441 8.694 8.190 0.105 0.000 0.473 12 Y N 1.384 121.696 120.300 0.020 0.000 2.397 12 Y HA -0.176 4.451 4.550 0.023 -0.064 0.292 12 Y C -1.128 174.784 175.900 0.021 0.000 1.115 12 Y CA 2.598 60.710 58.100 0.019 0.000 1.208 12 Y CB 2.164 40.629 38.460 0.008 0.000 1.046 12 Y HN -0.004 8.722 8.280 0.259 -0.291 0.552 13 E N -5.448 114.822 120.200 0.117 0.000 3.648 13 E HA 0.094 4.451 4.350 0.010 0.000 0.108 13 E C -0.584 176.038 176.600 0.035 0.000 1.571 13 E CA -0.475 55.954 56.400 0.048 0.000 0.901 13 E CB 0.664 30.405 29.700 0.069 0.000 1.854 13 E HN -0.985 7.468 8.360 0.155 0.000 0.675 14 G N 0.095 108.900 108.800 0.009 0.000 4.403 14 G HA2 0.282 4.266 3.960 -0.038 0.000 0.297 14 G HA3 0.282 4.102 3.960 -0.053 0.108 0.297 14 G C -0.119 174.756 174.900 -0.041 0.000 1.325 14 G CA -0.759 44.321 45.100 -0.033 0.000 1.378 14 G HN 0.365 8.663 8.290 0.013 0.000 0.595 15 E N 4.282 124.468 120.200 -0.022 0.000 1.997 15 E HA -0.169 4.166 4.350 -0.024 0.000 0.196 15 E C 0.102 176.654 176.600 -0.080 0.000 0.990 15 E CA 2.783 59.163 56.400 -0.032 0.000 0.845 15 E CB 0.431 30.128 29.700 -0.005 0.000 0.795 15 E HN -0.625 7.685 8.360 0.003 0.052 0.479 16 S N -2.656 112.980 115.700 -0.106 0.000 2.612 16 S HA 0.153 4.514 4.470 -0.183 0.000 0.203 16 S C -1.254 173.192 174.600 -0.256 0.000 0.965 16 S CA 0.014 58.114 58.200 -0.166 0.000 1.157 16 S CB -0.352 62.774 63.200 -0.122 0.000 1.526 16 S HN -0.137 8.125 8.310 -0.082 0.000 0.423 17 A N 3.276 125.900 122.820 -0.327 0.000 2.798 17 A HA 0.234 4.289 4.320 -0.440 0.000 0.316 17 A C -1.778 175.022 177.584 -1.308 0.000 1.506 17 A CA -0.827 50.871 52.037 -0.566 0.000 1.162 17 A CB -0.243 18.644 19.000 -0.188 0.000 1.138 17 A HN 0.138 8.130 8.150 -0.263 0.000 0.532 18 R N 3.605 123.426 120.500 -1.133 0.000 2.457 18 R HA 0.156 3.970 4.340 -1.025 -0.089 0.284 18 R C -1.406 174.076 176.300 -1.364 0.000 1.024 18 R CA -0.315 55.135 56.100 -1.083 0.000 1.025 18 R CB 2.230 32.225 30.300 -0.507 0.000 1.063 18 R HN -0.503 7.324 8.270 -0.738 0.000 0.493 19 F N -0.326 119.483 119.950 -0.235 0.000 2.626 19 F HA 0.288 4.747 4.527 -0.113 0.000 0.311 19 F C -1.895 173.888 175.800 -0.027 0.000 1.088 19 F CA -1.381 56.529 58.000 -0.150 0.000 0.949 19 F CB 4.023 42.871 39.000 -0.254 0.000 1.322 19 F HN -0.119 7.785 8.300 -0.528 0.078 0.461 20 S N 0.664 116.530 115.700 0.276 0.000 2.649 20 S HA 0.417 5.228 4.470 0.294 -0.164 0.274 20 S C -1.103 173.665 174.600 0.281 0.000 1.176 20 S CA -0.759 57.594 58.200 0.255 0.000 0.988 20 S CB 1.767 65.051 63.200 0.140 0.000 1.071 20 S HN 0.081 8.568 8.310 0.296 0.000 0.478 21 C N 2.920 122.424 119.300 0.341 0.000 2.319 21 C HA 0.701 5.570 4.460 0.184 -0.299 0.323 21 C C -0.850 174.239 174.990 0.165 0.000 1.277 21 C CA -2.956 56.197 59.018 0.225 0.000 1.517 21 C CB 3.150 31.008 27.740 0.197 0.000 2.206 21 C HN 0.423 8.917 8.230 0.439 0.000 0.486 22 D N 7.166 127.641 120.400 0.124 0.000 2.365 22 D HA 0.212 4.931 4.640 0.133 0.000 0.237 22 D C -0.684 175.672 176.300 0.093 0.000 1.190 22 D CA -0.201 53.867 54.000 0.113 0.000 0.867 22 D CB 0.337 41.193 40.800 0.093 0.000 1.050 22 D HN 0.022 8.365 8.370 0.114 0.095 0.491 23 T N 0.349 114.964 114.554 0.101 0.000 2.824 23 T HA 0.441 4.921 4.350 0.061 -0.094 0.282 23 T C -2.122 172.660 174.700 0.137 0.000 0.993 23 T CA -2.156 59.991 62.100 0.079 0.000 0.967 23 T CB 2.810 71.695 68.868 0.029 0.000 0.960 23 T HN -0.049 8.264 8.240 0.121 0.000 0.441 24 D N 2.596 123.072 120.400 0.127 0.000 2.326 24 D HA 0.073 4.952 4.640 0.398 0.000 0.251 24 D C -1.535 174.867 176.300 0.170 0.000 1.023 24 D CA -0.710 53.415 54.000 0.210 0.000 0.966 24 D CB 2.688 43.549 40.800 0.101 0.000 1.156 24 D HN -0.377 8.042 8.370 0.082 0.000 0.494 25 G N -1.066 107.874 108.800 0.233 0.000 2.289 25 G HA2 0.119 4.415 3.960 0.086 0.000 0.315 25 G HA3 0.119 4.124 3.960 0.075 0.000 0.315 25 G C -3.221 171.769 174.900 0.149 0.000 1.587 25 G CA 0.395 45.569 45.100 0.124 0.000 0.949 25 G HN -0.373 8.159 8.290 0.402 0.000 0.626 26 E N 3.303 123.565 120.200 0.103 0.000 2.259 26 E HA 0.399 5.009 4.350 0.149 -0.170 0.281 26 E C -0.788 175.845 176.600 0.055 0.000 1.027 26 E CA -3.481 52.978 56.400 0.097 0.000 0.838 26 E CB 0.021 29.760 29.700 0.064 0.000 1.066 26 E HN -0.350 8.055 8.360 0.075 0.000 0.401 27 P HA 0.013 4.655 4.420 0.106 -0.158 0.220 27 P C -1.835 175.539 177.300 0.123 0.000 1.152 27 P CA 1.082 64.234 63.100 0.087 0.000 0.812 27 P CB 0.757 32.488 31.700 0.052 0.000 0.792 28 V N -3.994 115.925 119.914 0.009 0.000 2.808 28 V HA 0.445 4.397 4.120 -0.291 -0.006 0.308 28 V C -2.393 173.623 176.094 -0.130 0.000 1.099 28 V CA -4.794 57.395 62.300 -0.184 0.000 0.920 28 V CB 3.146 34.809 31.823 -0.267 0.000 1.014 28 V HN -0.713 7.456 8.190 -0.001 0.020 0.425 29 P HA 0.145 4.550 4.420 -0.026 0.000 0.279 29 P C -1.538 175.709 177.300 -0.089 0.000 1.282 29 P CA -0.933 62.132 63.100 -0.059 0.000 0.788 29 P CB 0.956 32.660 31.700 0.006 0.000 1.139 30 T N -0.389 114.127 114.554 -0.062 0.000 2.912 30 T HA 0.256 4.570 4.350 -0.060 0.000 0.299 30 T C -1.815 172.842 174.700 -0.072 0.000 1.052 30 T CA -1.617 60.446 62.100 -0.061 0.000 0.996 30 T CB 2.792 71.628 68.868 -0.054 0.000 1.070 30 T HN 0.058 8.267 8.240 -0.051 0.000 0.465 31 V N 3.208 123.086 119.914 -0.060 0.000 2.628 31 V HA 0.224 4.215 4.120 -0.215 0.000 0.306 31 V C -1.533 174.473 176.094 -0.146 0.000 1.045 31 V CA -2.446 59.769 62.300 -0.141 0.000 0.905 31 V CB 3.251 35.045 31.823 -0.048 0.000 0.997 31 V HN 0.189 8.365 8.190 -0.023 0.000 0.436 32 T N 7.138 121.508 114.554 -0.307 0.000 3.066 32 T HA 0.252 4.586 4.350 -0.026 0.000 0.318 32 T C -1.439 173.081 174.700 -0.300 0.000 0.979 32 T CA -0.389 61.603 62.100 -0.181 0.000 1.025 32 T CB 1.047 69.842 68.868 -0.122 0.000 1.002 32 T HN 0.032 8.005 8.240 -0.446 0.000 0.453 33 W N 6.890 128.100 121.300 -0.150 0.000 2.358 33 W HA 0.280 5.043 4.660 -0.129 -0.181 0.307 33 W C -0.834 175.551 176.519 -0.223 0.000 1.203 33 W CA -0.834 56.382 57.345 -0.215 0.000 1.279 33 W CB -0.297 28.890 29.460 -0.455 0.000 1.264 33 W HN 0.143 8.516 8.180 0.322 0.000 0.474 34 L N -1.286 119.928 121.223 -0.015 0.000 2.506 34 L HA 0.256 4.586 4.340 -0.017 0.000 0.257 34 L C -2.026 174.842 176.870 -0.002 0.000 0.964 34 L CA -0.460 54.369 54.840 -0.018 0.000 0.836 34 L CB 2.550 44.583 42.059 -0.044 0.000 1.384 34 L HN -0.289 7.810 8.230 -0.057 0.097 0.410 35 R N 0.808 121.339 120.500 0.052 0.000 2.707 35 R HA 0.090 4.404 4.340 -0.043 0.000 0.101 35 R C -0.845 175.459 176.300 0.006 0.000 0.851 35 R CA 1.172 57.279 56.100 0.011 0.000 2.367 35 R CB 1.850 32.171 30.300 0.035 0.000 1.548 35 R HN 0.279 8.594 8.270 0.075 0.000 0.505 36 K N -3.231 117.211 120.400 0.070 0.000 1.615 36 K HA -0.024 4.309 4.320 0.022 0.000 0.100 36 K C -0.172 176.496 176.600 0.114 0.000 2.253 36 K CA 0.408 56.721 56.287 0.043 0.000 1.055 36 K CB 0.796 33.281 32.500 -0.025 0.000 2.464 36 K HN -0.335 8.011 8.250 0.161 0.000 0.379 37 G N 0.858 109.820 108.800 0.270 0.000 3.530 37 G HA2 -0.024 4.085 3.960 0.249 0.000 0.269 37 G HA3 -0.024 4.264 3.960 0.547 0.000 0.269 37 G C -0.923 174.030 174.900 0.089 0.000 1.314 37 G CA -0.394 44.889 45.100 0.303 0.000 1.441 37 G HN 0.203 8.749 8.290 0.426 0.000 0.595 38 Q N -1.746 118.085 119.800 0.052 0.000 2.430 38 Q HA -0.280 4.066 4.340 0.010 0.000 0.333 38 Q C -1.098 174.854 176.000 -0.081 0.000 1.447 38 Q CA 0.021 55.823 55.803 -0.002 0.000 0.852 38 Q CB 0.115 28.873 28.738 0.034 0.000 1.101 38 Q HN -0.473 7.736 8.270 0.069 0.103 0.345 39 V N -8.107 111.772 119.914 -0.058 0.000 3.785 39 V HA -0.423 3.700 4.120 -0.053 -0.034 0.188 39 V C -0.203 175.782 176.094 -0.182 0.000 0.550 39 V CA 1.575 63.827 62.300 -0.079 0.000 0.989 39 V CB -1.779 30.015 31.823 -0.049 0.000 1.081 39 V HN 0.253 8.430 8.190 -0.022 0.000 1.045 40 L N -4.621 116.386 121.223 -0.361 0.000 3.629 40 L HA -0.560 3.014 4.340 -1.277 0.000 0.053 40 L C 0.296 176.875 176.870 -0.485 0.000 4.215 40 L CA 2.760 57.164 54.840 -0.727 0.000 0.846 40 L CB -1.384 40.245 42.059 -0.717 0.000 3.418 40 L HN -0.191 7.828 8.230 -0.290 0.037 0.742 41 S N 1.737 117.245 115.700 -0.321 0.000 4.212 41 S HA -0.374 3.997 4.470 -0.166 0.000 0.377 41 S C -0.558 174.016 174.600 -0.044 0.000 0.564 41 S CA 1.245 59.362 58.200 -0.139 0.000 1.469 41 S CB -0.175 63.004 63.200 -0.035 0.000 1.665 41 S HN -0.134 7.981 8.310 -0.322 0.001 0.397 42 T N -2.768 111.807 114.554 0.035 0.000 3.397 42 T HA -0.365 4.259 4.350 0.160 -0.179 0.401 42 T C 0.741 175.501 174.700 0.099 0.000 0.769 42 T CA 1.159 63.319 62.100 0.100 0.000 1.981 42 T CB -1.194 67.707 68.868 0.055 0.000 1.714 42 T HN 0.126 8.393 8.240 0.044 0.000 0.632 43 S N 0.492 116.277 115.700 0.142 0.000 2.446 43 S HA -0.109 4.396 4.470 0.059 0.000 0.225 43 S C -0.329 174.362 174.600 0.151 0.000 1.016 43 S CA 2.146 60.412 58.200 0.111 0.000 0.943 43 S CB 0.823 64.053 63.200 0.051 0.000 0.786 43 S HN 0.033 8.450 8.310 0.182 0.002 0.508 44 A N -1.972 120.978 122.820 0.217 0.000 2.031 44 A HA -0.001 4.363 4.320 0.073 0.000 0.159 44 A C -1.782 175.819 177.584 0.029 0.000 2.021 44 A CA 0.886 52.987 52.037 0.106 0.000 1.557 44 A CB 0.221 19.286 19.000 0.108 0.000 1.617 44 A HN 0.051 8.389 8.150 0.356 0.025 0.297 45 R N -3.741 116.723 120.500 -0.061 0.000 2.519 45 R HA 0.289 4.561 4.340 -0.112 0.000 0.375 45 R C -1.214 174.888 176.300 -0.330 0.000 0.926 45 R CA -0.273 55.683 56.100 -0.239 0.000 1.166 45 R CB 1.380 31.486 30.300 -0.322 0.000 1.626 45 R HN -0.145 8.170 8.270 0.075 0.000 0.529 46 H N -1.500 117.601 119.070 0.052 0.000 2.615 46 H HA 0.266 4.875 4.556 0.088 0.000 0.346 46 H C -1.583 173.800 175.328 0.092 0.000 1.200 46 H CA -0.946 55.166 56.048 0.107 0.000 1.264 46 H CB 2.430 32.287 29.762 0.158 0.000 1.699 46 H HN -0.491 7.916 8.280 0.211 0.000 0.567 47 Q N 1.090 121.046 119.800 0.261 0.000 2.533 47 Q HA 0.311 4.709 4.340 0.096 0.000 0.251 47 Q C -2.498 173.589 176.000 0.146 0.000 0.966 47 Q CA -1.062 54.814 55.803 0.121 0.000 0.714 47 Q CB 1.573 30.319 28.738 0.013 0.000 1.284 47 Q HN 0.173 8.654 8.270 0.351 0.000 0.478 48 V N 5.481 125.444 119.914 0.081 0.000 2.975 48 V HA 0.610 4.843 4.120 0.024 -0.099 0.318 48 V C -0.689 175.392 176.094 -0.021 0.000 1.077 48 V CA -2.387 59.890 62.300 -0.039 0.000 1.000 48 V CB 3.563 35.187 31.823 -0.333 0.000 1.066 48 V HN 0.140 8.363 8.190 0.054 0.000 0.452 49 T N 2.175 116.723 114.554 -0.010 0.000 2.853 49 T HA 0.369 4.746 4.350 0.044 0.000 0.311 49 T C -2.424 172.346 174.700 0.117 0.000 1.307 49 T CA -1.388 60.740 62.100 0.047 0.000 1.019 49 T CB 1.550 70.433 68.868 0.026 0.000 1.264 49 T HN 0.619 8.825 8.240 -0.057 0.000 0.497 50 T N 1.833 116.450 114.554 0.105 0.000 2.912 50 T HA 0.538 4.997 4.350 0.182 0.000 0.299 50 T C -1.180 173.564 174.700 0.073 0.000 1.052 50 T CA -1.578 60.597 62.100 0.124 0.000 0.996 50 T CB 3.103 72.038 68.868 0.112 0.000 1.070 50 T HN 0.010 8.294 8.240 0.072 0.000 0.465 51 T N 4.712 119.309 114.554 0.072 0.000 2.765 51 T HA 0.337 4.709 4.350 0.038 0.000 0.251 51 T C 0.421 175.116 174.700 -0.007 0.000 1.027 51 T CA -1.965 60.163 62.100 0.047 0.000 1.030 51 T CB 0.919 69.835 68.868 0.079 0.000 1.935 51 T HN -0.056 8.242 8.240 0.097 0.000 0.563 52 K N 0.276 120.681 120.400 0.007 0.000 1.967 52 K HA -0.205 3.965 4.320 -0.251 0.000 0.212 52 K C 0.182 176.522 176.600 -0.432 0.000 1.044 52 K CA 2.059 58.250 56.287 -0.161 0.000 0.942 52 K CB 0.279 32.877 32.500 0.164 0.000 0.726 52 K HN 0.028 8.322 8.250 0.074 0.000 0.440 53 Y N -4.852 115.471 120.300 0.037 0.000 2.716 53 Y HA 0.117 4.700 4.550 0.030 -0.016 0.260 53 Y C -1.980 173.949 175.900 0.048 0.000 1.141 53 Y CA -0.831 57.290 58.100 0.035 0.000 1.168 53 Y CB 0.490 38.966 38.460 0.026 0.000 1.189 53 Y HN -0.380 8.141 8.280 0.401 0.000 0.549 54 K N -2.115 118.386 120.400 0.168 0.000 2.565 54 K HA 0.472 5.029 4.320 0.157 -0.144 0.251 54 K C -1.350 175.352 176.600 0.170 0.000 0.956 54 K CA -1.181 55.202 56.287 0.160 0.000 0.809 54 K CB 2.953 35.545 32.500 0.154 0.000 1.267 54 K HN -0.601 7.661 8.250 0.126 0.064 0.438 55 S N 3.317 119.157 115.700 0.233 0.000 2.745 55 S HA 0.365 4.992 4.470 0.262 0.000 0.292 55 S C -1.390 173.455 174.600 0.409 0.000 1.133 55 S CA -1.522 56.888 58.200 0.351 0.000 0.998 55 S CB 2.153 65.660 63.200 0.512 0.000 1.087 55 S HN 0.431 8.876 8.310 0.226 0.000 0.551 56 T N -1.236 113.526 114.554 0.346 0.000 3.105 56 T HA 0.358 4.981 4.350 0.252 -0.121 0.321 56 T C -2.447 172.191 174.700 -0.104 0.000 1.135 56 T CA -0.574 61.623 62.100 0.161 0.000 1.053 56 T CB 2.303 71.219 68.868 0.081 0.000 1.133 56 T HN 0.311 8.742 8.240 0.318 0.000 0.463 57 F N 5.721 125.355 119.950 -0.527 0.000 2.518 57 F HA 0.499 4.607 4.527 -0.699 0.000 0.323 57 F C -2.593 173.017 175.800 -0.317 0.000 1.129 57 F CA -2.840 54.726 58.000 -0.725 0.000 0.920 57 F CB 3.719 41.789 39.000 -1.551 0.000 1.160 57 F HN 0.154 8.298 8.300 -0.068 0.115 0.440 58 E N 6.696 126.546 120.200 -0.583 0.000 2.246 58 E HA 0.603 4.601 4.350 -0.947 -0.216 0.266 58 E C -1.575 174.638 176.600 -0.646 0.000 0.880 58 E CA -2.096 53.880 56.400 -0.707 0.000 0.762 58 E CB 2.837 32.291 29.700 -0.409 0.000 1.180 58 E HN 0.246 8.475 8.360 -0.218 0.000 0.416 59 I N 4.580 124.764 120.570 -0.644 0.000 2.331 59 I HA 0.138 4.165 4.170 -0.238 0.000 0.292 59 I C -0.794 175.198 176.117 -0.207 0.000 0.998 59 I CA -0.067 61.032 61.300 -0.335 0.000 1.267 59 I CB 1.096 38.958 38.000 -0.229 0.000 1.386 59 I HN -0.290 7.500 8.210 -0.699 0.000 0.476 60 S N 4.144 119.760 115.700 -0.140 0.000 2.976 60 S HA 0.353 4.880 4.470 -0.097 -0.115 0.252 60 S C -0.620 173.935 174.600 -0.075 0.000 0.940 60 S CA -0.115 58.023 58.200 -0.104 0.000 1.283 60 S CB 1.615 64.748 63.200 -0.112 0.000 1.194 60 S HN 0.646 8.885 8.310 -0.119 0.000 0.662 61 S N 1.336 116.986 115.700 -0.084 0.000 2.817 61 S HA 0.080 4.516 4.470 -0.056 0.000 0.262 61 S C -0.293 174.244 174.600 -0.106 0.000 1.051 61 S CA -0.398 57.755 58.200 -0.078 0.000 1.185 61 S CB 1.559 64.717 63.200 -0.070 0.000 1.152 61 S HN -0.665 7.584 8.310 -0.102 0.000 0.653 62 V N 1.769 121.605 119.914 -0.131 0.000 3.103 62 V HA -0.278 3.686 4.120 -0.261 0.000 0.292 62 V C -0.403 175.646 176.094 -0.075 0.000 1.269 62 V CA 1.059 63.275 62.300 -0.141 0.000 1.370 62 V CB 0.512 32.300 31.823 -0.059 0.000 0.945 62 V HN -0.565 7.555 8.190 -0.117 0.000 0.521 63 Q N 5.939 125.703 119.800 -0.060 0.000 2.050 63 Q HA -0.093 4.232 4.340 -0.025 0.000 0.200 63 Q C -0.498 175.493 176.000 -0.015 0.000 0.988 63 Q CA 2.869 58.656 55.803 -0.027 0.000 0.845 63 Q CB 1.037 29.765 28.738 -0.016 0.000 0.917 63 Q HN 0.270 8.497 8.270 -0.073 0.000 0.481 64 A N -5.177 117.639 122.820 -0.007 0.000 2.716 64 A HA 0.261 4.560 4.320 -0.036 0.000 0.197 64 A C -0.968 176.614 177.584 -0.004 0.000 1.118 64 A CA 0.858 52.885 52.037 -0.017 0.000 1.293 64 A CB -0.009 18.980 19.000 -0.017 0.000 1.198 64 A HN 0.155 8.307 8.150 0.003 0.000 0.506 65 S N -1.577 114.137 115.700 0.023 0.000 2.665 65 S HA -0.004 4.476 4.470 0.018 0.000 0.226 65 S C -1.359 173.293 174.600 0.088 0.000 0.773 65 S CA -0.595 57.628 58.200 0.038 0.000 1.041 65 S CB 0.402 63.624 63.200 0.036 0.000 1.570 65 S HN -0.381 7.949 8.310 0.033 0.000 0.470 66 D N 0.516 120.990 120.400 0.123 0.000 2.427 66 D HA 0.228 5.063 4.640 0.326 0.000 0.224 66 D C 0.344 176.732 176.300 0.147 0.000 1.157 66 D CA -0.485 53.675 54.000 0.267 0.000 0.828 66 D CB 0.141 41.161 40.800 0.366 0.000 0.974 66 D HN -0.039 8.383 8.370 0.087 0.000 0.498 67 E N -1.502 118.718 120.200 0.032 0.000 3.651 67 E HA -0.356 3.978 4.350 -0.026 0.000 0.361 67 E C 0.299 176.872 176.600 -0.045 0.000 1.585 67 E CA 1.837 58.211 56.400 -0.043 0.000 1.999 67 E CB -1.628 28.008 29.700 -0.107 0.000 1.793 67 E HN 0.080 8.372 8.360 0.038 0.091 0.424 68 G N -4.679 104.049 108.800 -0.120 0.000 2.799 68 G HA2 -0.055 4.195 3.960 0.061 0.000 0.201 68 G HA3 -0.055 3.905 3.960 -0.001 0.000 0.201 68 G C -1.802 173.018 174.900 -0.133 0.000 1.142 68 G CA -0.054 45.019 45.100 -0.045 0.000 0.910 68 G HN 0.150 8.346 8.290 -0.156 0.000 0.710 69 N N 1.098 119.619 118.700 -0.299 0.000 2.422 69 N HA -0.039 4.618 4.740 -0.138 0.000 0.264 69 N C -1.940 173.253 175.510 -0.529 0.000 1.063 69 N CA -0.269 52.609 53.050 -0.286 0.000 0.959 69 N CB 0.512 38.867 38.487 -0.220 0.000 1.087 69 N HN -0.516 7.683 8.380 -0.302 0.000 0.483 70 Y N 4.047 124.268 120.300 -0.131 0.000 2.562 70 Y HA 0.196 4.668 4.550 -0.130 0.000 0.345 70 Y C -2.024 173.301 175.900 -0.959 0.000 1.045 70 Y CA -1.291 56.672 58.100 -0.228 0.000 1.028 70 Y CB 4.830 43.458 38.460 0.280 0.000 1.297 70 Y HN 0.254 8.448 8.280 -0.143 0.000 0.463 71 S N -0.534 114.876 115.700 -0.483 0.000 2.794 71 S HA 0.540 4.260 4.470 -1.417 -0.100 0.299 71 S C -1.790 172.644 174.600 -0.277 0.000 1.179 71 S CA -1.424 56.357 58.200 -0.699 0.000 0.838 71 S CB 3.678 66.646 63.200 -0.388 0.000 1.206 71 S HN 0.056 8.314 8.310 -0.088 0.000 0.523 72 V N 2.255 121.990 119.914 -0.299 0.000 2.559 72 V HA 0.370 4.415 4.120 -0.492 -0.219 0.289 72 V C -2.021 173.841 176.094 -0.388 0.000 1.036 72 V CA -1.468 60.531 62.300 -0.501 0.000 0.887 72 V CB 2.385 33.583 31.823 -1.041 0.000 1.022 72 V HN -0.187 7.828 8.190 -0.292 0.000 0.442 73 V N 8.456 128.188 119.914 -0.303 0.000 2.356 73 V HA 0.350 4.462 4.120 -0.181 -0.101 0.258 73 V C -2.028 173.940 176.094 -0.211 0.000 1.065 73 V CA -2.187 59.988 62.300 -0.209 0.000 0.935 73 V CB -0.864 30.869 31.823 -0.149 0.000 1.061 73 V HN 0.523 8.539 8.190 -0.289 0.000 0.484 74 V N 8.063 127.861 119.914 -0.194 0.000 2.408 74 V HA 0.466 4.680 4.120 -0.171 -0.197 0.267 74 V C -1.483 174.555 176.094 -0.093 0.000 1.047 74 V CA -1.038 61.170 62.300 -0.153 0.000 0.937 74 V CB 0.955 32.693 31.823 -0.141 0.000 0.999 74 V HN 0.132 8.211 8.190 -0.184 0.000 0.472 75 E N 8.529 128.683 120.200 -0.078 0.000 2.336 75 E HA 0.328 4.650 4.350 -0.046 0.000 0.267 75 E C -2.367 174.209 176.600 -0.039 0.000 0.906 75 E CA -2.383 53.986 56.400 -0.052 0.000 0.781 75 E CB 4.047 33.715 29.700 -0.054 0.000 1.261 75 E HN -0.039 8.269 8.360 -0.086 0.000 0.436 76 N N 2.234 120.919 118.700 -0.025 0.000 3.369 76 N HA 0.287 5.013 4.740 -0.024 0.000 0.362 76 N C 0.792 176.295 175.510 -0.013 0.000 1.523 76 N CA -1.116 51.925 53.050 -0.016 0.000 0.684 76 N CB 2.421 40.910 38.487 0.003 0.000 1.796 76 N HN -0.484 7.882 8.380 -0.022 0.000 0.641 77 S N -1.946 113.752 115.700 -0.005 0.000 2.465 77 S HA -0.134 4.331 4.470 -0.008 0.000 0.241 77 S C 0.372 174.970 174.600 -0.004 0.000 1.000 77 S CA 2.266 60.463 58.200 -0.004 0.000 0.964 77 S CB 0.090 63.293 63.200 0.004 0.000 0.763 77 S HN 0.241 8.552 8.310 0.001 0.000 0.512 78 E N -3.531 116.666 120.200 -0.004 0.000 2.820 78 E HA 0.115 4.460 4.350 -0.008 0.000 0.136 78 E C -1.520 175.076 176.600 -0.007 0.000 0.859 78 E CA -0.340 56.057 56.400 -0.005 0.000 1.416 78 E CB 1.635 31.334 29.700 -0.001 0.000 0.963 78 E HN -0.477 8.098 8.360 -0.002 -0.217 0.427 79 G N -0.256 108.538 108.800 -0.009 0.000 3.013 79 G HA2 0.185 4.138 3.960 -0.011 0.000 0.278 79 G HA3 0.185 4.324 3.960 -0.009 -0.185 0.278 79 G C -1.259 173.628 174.900 -0.021 0.000 1.353 79 G CA -0.807 44.286 45.100 -0.012 0.000 1.043 79 G HN -0.153 8.197 8.290 -0.010 -0.066 0.523 80 K N -1.372 119.013 120.400 -0.026 0.000 2.675 80 K HA 0.079 4.373 4.320 -0.044 0.000 0.274 80 K C -1.938 174.637 176.600 -0.042 0.000 1.444 80 K CA 0.252 56.516 56.287 -0.037 0.000 0.925 80 K CB 0.421 32.901 32.500 -0.034 0.000 1.401 80 K HN 0.038 8.275 8.250 -0.022 0.000 0.504 81 Q N 2.885 122.656 119.800 -0.048 0.000 2.418 81 Q HA 0.396 4.708 4.340 -0.047 0.000 0.276 81 Q C -2.444 173.510 176.000 -0.077 0.000 1.081 81 Q CA -1.252 54.520 55.803 -0.051 0.000 0.864 81 Q CB 4.056 32.772 28.738 -0.036 0.000 1.384 81 Q HN 0.137 8.378 8.270 -0.050 0.000 0.467 82 E N -2.727 117.426 120.200 -0.079 0.000 2.421 82 E HA 0.737 5.209 4.350 -0.151 -0.213 0.265 82 E C -1.717 174.831 176.600 -0.087 0.000 0.990 82 E CA -1.626 54.706 56.400 -0.115 0.000 0.874 82 E CB 3.824 33.450 29.700 -0.122 0.000 1.646 82 E HN 0.096 8.420 8.360 -0.061 0.000 0.451 83 A N -0.680 122.080 122.820 -0.099 0.000 2.599 83 A HA 0.266 4.589 4.320 0.005 0.000 0.281 83 A C -1.396 176.176 177.584 -0.020 0.000 1.137 83 A CA -0.247 51.786 52.037 -0.007 0.000 0.767 83 A CB 1.653 20.683 19.000 0.050 0.000 1.266 83 A HN 0.140 8.101 8.150 -0.155 0.096 0.420 84 E N 4.269 124.433 120.200 -0.060 0.000 2.259 84 E HA 0.074 4.171 4.350 -0.421 0.000 0.281 84 E C -0.986 175.577 176.600 -0.062 0.000 1.027 84 E CA -0.133 56.149 56.400 -0.197 0.000 0.838 84 E CB 0.925 30.543 29.700 -0.136 0.000 1.066 84 E HN 0.121 8.462 8.360 -0.032 0.000 0.401 85 F N 1.101 121.065 119.950 0.024 0.000 2.869 85 F HA 0.426 4.951 4.527 -0.003 0.000 0.325 85 F C -2.383 173.431 175.800 0.022 0.000 1.184 85 F CA -1.955 56.047 58.000 0.004 0.000 0.951 85 F CB 1.725 40.703 39.000 -0.036 0.000 1.421 85 F HN 0.350 8.022 8.300 -1.046 0.000 0.501 86 T N -1.801 113.002 114.554 0.415 0.000 3.109 86 T HA 0.293 4.926 4.350 0.254 -0.130 0.311 86 T C -1.751 173.131 174.700 0.303 0.000 1.011 86 T CA -0.204 62.064 62.100 0.279 0.000 1.026 86 T CB 2.069 70.993 68.868 0.093 0.000 1.047 86 T HN 0.104 8.571 8.240 0.377 0.000 0.448 87 L N 8.119 129.590 121.223 0.413 0.000 2.297 87 L HA 0.501 5.185 4.340 0.261 -0.187 0.277 87 L C 0.609 177.654 176.870 0.292 0.000 1.040 87 L CA -1.600 53.452 54.840 0.354 0.000 0.867 87 L CB -1.120 41.227 42.059 0.479 0.000 1.244 87 L HN 0.450 9.017 8.230 0.561 0.000 0.433 88 T N 6.981 121.643 114.554 0.179 0.000 2.874 88 T HA 0.430 4.998 4.350 0.097 -0.160 0.281 88 T C -0.234 174.525 174.700 0.098 0.000 0.994 88 T CA -1.136 61.031 62.100 0.112 0.000 1.015 88 T CB 1.253 70.162 68.868 0.069 0.000 1.028 88 T HN 0.303 8.642 8.240 0.165 0.000 0.523 89 I N -4.569 116.028 120.570 0.046 0.000 2.894 89 I HA 0.721 5.142 4.170 0.010 -0.245 0.302 89 I C -1.263 174.786 176.117 -0.113 0.000 1.188 89 I CA -2.530 58.762 61.300 -0.012 0.000 1.014 89 I CB 3.881 41.884 38.000 0.005 0.000 1.242 89 I HN -0.498 7.730 8.210 0.030 0.000 0.430 90 Q N 0.309 119.942 119.800 -0.279 0.000 2.470 90 Q HA 0.196 4.384 4.340 -0.252 0.000 0.389 90 Q C -1.529 173.860 176.000 -1.019 0.000 0.888 90 Q CA -0.672 54.870 55.803 -0.436 0.000 1.106 90 Q CB 0.417 29.024 28.738 -0.218 0.000 1.368 90 Q HN 0.147 8.117 8.270 -0.296 0.123 0.403 91 K N 0.000 119.987 120.400 -0.689 0.000 2.780 91 K HA 0.000 3.922 4.320 -0.663 0.000 0.191 91 K CA 0.000 55.930 56.287 -0.595 0.000 0.838 91 K CB 0.000 32.183 32.500 -0.529 0.000 1.064 91 K HN 0.000 8.006 8.250 -0.407 0.000 0.543