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 2cue_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGQRN RTSFTQEQIE ALEKEFERTH YPDVFARERL AAKIDLPEAR DATA SEQUENCE IQVWFSNRRA KWRREEKLRN QRRQSGPSSG 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 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N -0.469 115.230 115.700 -0.001 0.000 2.541 2 S HA 0.125 4.594 4.470 -0.002 0.000 0.219 2 S C 0.515 175.114 174.600 -0.002 0.000 1.025 2 S CA 0.373 58.572 58.200 -0.002 0.000 0.917 2 S CB 0.352 63.551 63.200 -0.001 0.000 0.859 2 S HN 0.105 8.414 8.310 -0.001 0.000 0.584 3 S N 2.218 117.917 115.700 -0.002 0.000 2.530 3 S HA 0.250 4.718 4.470 -0.003 0.000 0.322 3 S C -0.574 174.025 174.600 -0.003 0.000 1.085 3 S CA -0.755 57.444 58.200 -0.003 0.000 1.096 3 S CB 0.695 63.893 63.200 -0.002 0.000 0.988 3 S HN -0.255 8.054 8.310 -0.002 0.000 0.466 4 G N 3.599 112.397 108.800 -0.003 0.000 3.234 4 G HA2 0.221 4.179 3.960 -0.003 0.000 0.159 4 G HA3 0.221 4.179 3.960 -0.003 0.000 0.159 4 G C -1.062 173.836 174.900 -0.004 0.000 1.175 4 G CA -0.276 44.822 45.100 -0.003 0.000 0.900 4 G HN 0.143 8.431 8.290 -0.003 0.000 0.621 5 S N -1.369 114.328 115.700 -0.005 0.000 2.627 5 S HA 0.088 4.554 4.470 -0.007 0.000 0.268 5 S C -1.689 172.907 174.600 -0.008 0.000 1.130 5 S CA -0.231 57.965 58.200 -0.007 0.000 0.819 5 S CB 1.117 64.314 63.200 -0.006 0.000 1.100 5 S HN 0.007 8.314 8.310 -0.005 0.000 0.465 6 S N 0.491 116.185 115.700 -0.010 0.000 2.532 6 S HA 0.205 4.668 4.470 -0.010 0.000 0.299 6 S C 0.150 174.741 174.600 -0.015 0.000 1.105 6 S CA -0.077 58.116 58.200 -0.012 0.000 1.018 6 S CB 1.064 64.256 63.200 -0.013 0.000 1.021 6 S HN 0.093 8.396 8.310 -0.010 0.000 0.483 7 G N 2.725 111.516 108.800 -0.016 0.000 2.392 7 G HA2 -0.275 3.673 3.960 -0.020 0.000 0.256 7 G HA3 -0.275 3.670 3.960 -0.024 0.000 0.256 7 G C -0.643 174.246 174.900 -0.017 0.000 0.920 7 G CA 0.149 45.237 45.100 -0.020 0.000 1.316 7 G HN 0.045 8.326 8.290 -0.014 0.000 0.416 8 Q N 0.627 120.419 119.800 -0.013 0.000 2.372 8 Q HA 0.172 4.505 4.340 -0.011 0.000 0.273 8 Q C -0.344 175.652 176.000 -0.007 0.000 1.078 8 Q CA -0.917 54.880 55.803 -0.010 0.000 0.806 8 Q CB 2.580 31.314 28.738 -0.007 0.000 1.332 8 Q HN -0.124 8.139 8.270 -0.012 0.000 0.435 9 R N 3.090 123.587 120.500 -0.005 0.000 2.234 9 R HA 0.042 4.383 4.340 0.002 0.000 0.324 9 R C -0.437 175.867 176.300 0.006 0.000 1.054 9 R CA 0.160 56.260 56.100 0.001 0.000 0.912 9 R CB 0.110 30.412 30.300 0.003 0.000 1.030 9 R HN 0.285 8.551 8.270 -0.006 0.000 0.455 10 N N 4.438 123.143 118.700 0.009 0.000 2.508 10 N HA -0.032 4.713 4.740 0.007 0.000 0.186 10 N C -1.165 174.353 175.510 0.014 0.000 1.034 10 N CA 0.674 53.730 53.050 0.010 0.000 0.885 10 N CB 0.590 39.082 38.487 0.008 0.000 1.135 10 N HN 0.722 9.108 8.380 0.011 0.000 0.435 11 R N -1.391 119.121 120.500 0.020 0.000 2.692 11 R HA 0.281 4.635 4.340 0.023 0.000 0.269 11 R C -1.776 174.548 176.300 0.041 0.000 1.030 11 R CA -0.539 55.576 56.100 0.025 0.000 0.882 11 R CB 1.018 31.328 30.300 0.017 0.000 1.250 11 R HN -0.446 7.836 8.270 0.021 0.000 0.465 12 T N -0.409 114.174 114.554 0.049 0.000 2.893 12 T HA 0.279 4.693 4.350 0.107 0.000 0.291 12 T C -0.267 174.470 174.700 0.062 0.000 1.028 12 T CA -0.860 61.291 62.100 0.085 0.000 0.995 12 T CB 1.330 70.261 68.868 0.107 0.000 1.051 12 T HN -0.059 8.204 8.240 0.038 0.000 0.470 13 S N 5.203 120.943 115.700 0.067 0.000 2.517 13 S HA 0.081 4.507 4.470 -0.073 0.000 0.228 13 S C 0.070 174.602 174.600 -0.113 0.000 1.060 13 S CA 0.916 59.061 58.200 -0.092 0.000 0.937 13 S CB 0.403 63.444 63.200 -0.266 0.000 0.840 13 S HN 0.365 8.774 8.310 0.165 0.000 0.546 14 F N 0.854 120.857 119.950 0.090 0.000 2.480 14 F HA 0.058 4.723 4.527 0.053 -0.106 0.319 14 F C 0.662 176.493 175.800 0.052 0.000 1.230 14 F CA 0.351 58.397 58.000 0.077 0.000 1.285 14 F CB 0.844 39.918 39.000 0.123 0.000 1.208 14 F HN -0.462 8.030 8.300 0.319 0.000 0.579 15 T N -2.474 112.217 114.554 0.228 0.000 2.885 15 T HA 0.205 4.622 4.350 0.112 0.000 0.285 15 T C 0.979 175.738 174.700 0.098 0.000 1.019 15 T CA -2.162 60.012 62.100 0.123 0.000 1.010 15 T CB 3.177 72.087 68.868 0.071 0.000 1.022 15 T HN -0.221 8.372 8.240 0.261 -0.197 0.466 16 Q N 3.592 123.434 119.800 0.070 0.000 2.173 16 Q HA -0.448 3.924 4.340 0.054 0.000 0.208 16 Q C 1.669 177.681 176.000 0.020 0.000 0.989 16 Q CA 4.569 60.399 55.803 0.045 0.000 0.872 16 Q CB -0.397 28.361 28.738 0.035 0.000 0.909 16 Q HN 0.721 9.031 8.270 0.067 0.000 0.420 17 E N -3.452 116.760 120.200 0.020 0.000 2.153 17 E HA -0.231 4.310 4.350 -0.002 -0.193 0.194 17 E C 2.700 179.291 176.600 -0.015 0.000 0.988 17 E CA 3.301 59.703 56.400 0.004 0.000 0.811 17 E CB -0.658 29.048 29.700 0.009 0.000 0.746 17 E HN 0.416 8.776 8.360 0.030 0.019 0.466 18 Q N -1.647 118.150 119.800 -0.006 0.000 2.250 18 Q HA -0.182 4.125 4.340 -0.056 0.000 0.200 18 Q C 2.463 178.354 176.000 -0.183 0.000 0.941 18 Q CA 2.592 58.366 55.803 -0.048 0.000 0.872 18 Q CB 0.447 29.214 28.738 0.048 0.000 0.965 18 Q HN -0.033 8.114 8.270 0.028 0.140 0.480 19 I N 0.749 121.238 120.570 -0.136 0.000 2.179 19 I HA -0.598 3.271 4.170 -0.502 0.000 0.242 19 I C 1.520 177.525 176.117 -0.186 0.000 1.088 19 I CA 4.170 65.347 61.300 -0.204 0.000 1.357 19 I CB -0.234 37.785 38.000 0.031 0.000 1.051 19 I HN 0.551 8.560 8.210 -0.028 0.183 0.409 20 E N -0.617 119.529 120.200 -0.089 0.000 2.097 20 E HA -0.422 3.905 4.350 -0.038 0.000 0.196 20 E C 2.161 178.705 176.600 -0.092 0.000 1.000 20 E CA 3.159 59.522 56.400 -0.062 0.000 0.804 20 E CB -1.009 28.672 29.700 -0.032 0.000 0.740 20 E HN 0.043 8.369 8.360 -0.057 0.000 0.454 21 A N -1.543 121.204 122.820 -0.122 0.000 1.970 21 A HA -0.103 4.178 4.320 -0.065 0.000 0.216 21 A C 2.136 179.613 177.584 -0.178 0.000 1.170 21 A CA 2.300 54.270 52.037 -0.111 0.000 0.645 21 A CB -0.402 18.547 19.000 -0.086 0.000 0.816 21 A HN -0.483 7.587 8.150 -0.124 0.006 0.447 22 L N -2.401 118.580 121.223 -0.404 0.000 2.217 22 L HA -0.355 3.759 4.340 -0.378 0.000 0.211 22 L C 2.432 178.916 176.870 -0.644 0.000 1.107 22 L CA 2.851 57.234 54.840 -0.763 0.000 0.783 22 L CB -0.096 40.859 42.059 -1.840 0.000 0.919 22 L HN -0.259 7.615 8.230 -0.421 0.103 0.442 23 E N -0.947 119.071 120.200 -0.304 0.000 2.122 23 E HA -0.252 4.214 4.350 0.192 0.000 0.190 23 E C 2.017 178.645 176.600 0.046 0.000 0.977 23 E CA 3.111 59.519 56.400 0.013 0.000 0.820 23 E CB -0.179 29.546 29.700 0.042 0.000 0.770 23 E HN 0.390 8.360 8.360 -0.297 0.212 0.462 24 K N -0.888 119.517 120.400 0.008 0.000 2.148 24 K HA -0.251 4.099 4.320 0.049 0.000 0.204 24 K C 2.109 178.758 176.600 0.082 0.000 1.050 24 K CA 3.011 59.322 56.287 0.040 0.000 0.942 24 K CB 0.037 32.545 32.500 0.014 0.000 0.724 24 K HN -0.595 7.629 8.250 -0.044 0.000 0.446 25 E N -1.949 118.319 120.200 0.113 0.000 2.299 25 E HA -0.180 4.252 4.350 0.137 0.000 0.193 25 E C 1.621 178.397 176.600 0.294 0.000 0.998 25 E CA 1.887 58.409 56.400 0.204 0.000 0.851 25 E CB -0.189 29.680 29.700 0.281 0.000 0.795 25 E HN -0.671 7.709 8.360 0.066 0.020 0.492 26 F N 0.290 120.269 119.950 0.049 0.000 2.219 26 F HA 0.146 4.962 4.527 0.116 -0.219 0.294 26 F C 0.881 176.655 175.800 -0.043 0.000 1.086 26 F CA 1.786 59.739 58.000 -0.079 0.000 1.330 26 F CB 0.836 39.612 39.000 -0.374 0.000 1.047 26 F HN -0.765 7.533 8.300 0.233 0.141 0.495 27 E N -2.403 117.978 120.200 0.301 0.000 2.267 27 E HA -0.339 4.176 4.350 0.275 0.000 0.197 27 E C 1.133 177.798 176.600 0.107 0.000 0.998 27 E CA 2.308 58.832 56.400 0.207 0.000 0.830 27 E CB -0.403 29.377 29.700 0.134 0.000 0.751 27 E HN -0.135 8.381 8.360 0.259 0.000 0.491 28 R N -1.306 119.237 120.500 0.072 0.000 2.074 28 R HA 0.057 4.401 4.340 0.008 0.000 0.218 28 R C 0.325 176.597 176.300 -0.047 0.000 1.137 28 R CA 1.079 57.189 56.100 0.017 0.000 0.998 28 R CB 1.320 31.638 30.300 0.030 0.000 0.895 28 R HN -0.434 7.857 8.270 0.104 0.042 0.442 29 T N -1.939 112.593 114.554 -0.037 0.000 2.928 29 T HA 0.231 4.456 4.350 -0.210 0.000 0.296 29 T C -0.088 174.494 174.700 -0.195 0.000 1.000 29 T CA -1.330 60.702 62.100 -0.114 0.000 0.989 29 T CB 1.409 70.256 68.868 -0.035 0.000 1.005 29 T HN -0.429 7.830 8.240 0.031 0.000 0.442 30 H N 7.879 126.496 119.070 -0.755 0.000 2.547 30 H HA -0.013 3.489 4.556 -1.757 0.000 0.272 30 H C -0.554 174.264 175.328 -0.851 0.000 0.989 30 H CA 0.858 56.148 56.048 -1.265 0.000 1.214 30 H CB 0.700 29.526 29.762 -1.560 0.000 1.389 30 H HN 0.617 8.570 8.280 -0.544 0.000 0.577 31 Y N -1.741 118.555 120.300 -0.007 0.000 2.705 31 Y HA 0.257 4.805 4.550 -0.002 0.000 0.355 31 Y C -2.415 173.435 175.900 -0.084 0.000 1.039 31 Y CA -3.815 54.270 58.100 -0.026 0.000 1.233 31 Y CB 0.103 38.547 38.460 -0.027 0.000 1.103 31 Y HN -0.718 7.392 8.280 -0.194 0.054 0.624 32 P HA -0.013 4.381 4.420 -0.043 0.000 0.269 32 P C -0.618 176.626 177.300 -0.094 0.000 1.263 32 P CA -0.449 62.572 63.100 -0.131 0.000 0.813 32 P CB 0.149 31.636 31.700 -0.354 0.000 0.868 33 D N 4.797 125.189 120.400 -0.013 0.000 2.300 33 D HA -0.259 4.368 4.640 -0.022 0.000 0.235 33 D C 1.591 177.865 176.300 -0.042 0.000 1.338 33 D CA 0.600 54.595 54.000 -0.008 0.000 0.903 33 D CB 0.646 41.477 40.800 0.051 0.000 1.180 33 D HN -0.166 8.214 8.370 0.017 0.000 0.485 34 V N 0.843 120.702 119.914 -0.092 0.000 2.469 34 V HA -0.371 3.675 4.120 -0.123 0.000 0.251 34 V C 1.757 177.769 176.094 -0.136 0.000 1.064 34 V CA 3.767 65.972 62.300 -0.160 0.000 1.066 34 V CB 0.109 31.773 31.823 -0.265 0.000 0.667 34 V HN 0.222 8.355 8.190 -0.096 0.000 0.461 35 F N -1.672 118.256 119.950 -0.037 0.000 2.365 35 F HA -0.225 4.285 4.527 -0.028 0.000 0.300 35 F C 1.273 177.050 175.800 -0.039 0.000 1.090 35 F CA 2.560 60.541 58.000 -0.032 0.000 1.408 35 F CB -1.039 37.947 39.000 -0.025 0.000 1.060 35 F HN 0.025 8.299 8.300 -0.012 0.018 0.534 36 A N -0.352 122.535 122.820 0.112 0.000 1.887 36 A HA 0.003 4.356 4.320 0.054 0.000 0.210 36 A C 1.785 179.351 177.584 -0.031 0.000 1.221 36 A CA 2.354 54.410 52.037 0.031 0.000 0.635 36 A CB 0.026 19.021 19.000 -0.009 0.000 0.881 36 A HN 0.046 8.066 8.150 0.081 0.178 0.456 37 R N -1.208 119.242 120.500 -0.084 0.000 2.096 37 R HA -0.379 3.871 4.340 -0.149 0.000 0.235 37 R C 2.574 178.844 176.300 -0.050 0.000 1.127 37 R CA 3.981 60.015 56.100 -0.110 0.000 0.968 37 R CB -0.046 30.175 30.300 -0.130 0.000 0.861 37 R HN 0.280 8.499 8.270 -0.086 0.000 0.440 38 E N -1.592 118.590 120.200 -0.031 0.000 2.015 38 E HA -0.298 4.041 4.350 -0.019 0.000 0.191 38 E C 2.102 178.709 176.600 0.012 0.000 0.991 38 E CA 3.043 59.436 56.400 -0.012 0.000 0.802 38 E CB -0.258 29.432 29.700 -0.016 0.000 0.759 38 E HN -0.115 8.211 8.360 -0.034 0.013 0.447 39 R N -1.200 119.322 120.500 0.036 0.000 2.091 39 R HA -0.307 4.056 4.340 0.038 0.000 0.238 39 R C 2.961 179.270 176.300 0.015 0.000 1.136 39 R CA 2.787 58.909 56.100 0.036 0.000 0.959 39 R CB -0.052 30.277 30.300 0.050 0.000 0.856 39 R HN -0.734 7.569 8.270 0.055 0.000 0.437 40 L N -1.821 119.404 121.223 0.004 0.000 2.093 40 L HA -0.253 4.085 4.340 -0.002 0.000 0.208 40 L C 0.649 177.516 176.870 -0.005 0.000 1.085 40 L CA 2.435 57.271 54.840 -0.005 0.000 0.755 40 L CB -0.063 41.987 42.059 -0.015 0.000 0.904 40 L HN 0.001 8.225 8.230 0.001 0.006 0.435 41 A N -1.418 121.400 122.820 -0.003 0.000 1.958 41 A HA -0.362 4.053 4.320 0.013 -0.087 0.221 41 A C 1.552 179.141 177.584 0.009 0.000 1.178 41 A CA 3.049 55.089 52.037 0.006 0.000 0.642 41 A CB -0.940 18.062 19.000 0.004 0.000 0.816 41 A HN 0.065 8.021 8.150 -0.008 0.190 0.453 42 A N -4.940 117.884 122.820 0.007 0.000 2.147 42 A HA -0.122 4.203 4.320 0.008 0.000 0.211 42 A C 1.057 178.644 177.584 0.004 0.000 1.160 42 A CA 1.244 53.285 52.037 0.007 0.000 0.781 42 A CB -0.427 18.579 19.000 0.009 0.000 0.842 42 A HN -0.263 7.873 8.150 0.007 0.017 0.475 43 K N -0.993 119.407 120.400 0.001 0.000 2.155 43 K HA -0.127 4.192 4.320 -0.001 0.000 0.203 43 K C 1.347 177.943 176.600 -0.008 0.000 1.052 43 K CA 2.171 58.455 56.287 -0.004 0.000 0.948 43 K CB 0.521 33.017 32.500 -0.006 0.000 0.728 43 K HN -0.235 7.831 8.250 0.001 0.185 0.448 44 I N -9.753 110.813 120.570 -0.007 0.000 4.147 44 I HA 0.220 4.385 4.170 -0.007 0.000 0.329 44 I C -1.480 174.645 176.117 0.013 0.000 1.424 44 I CA -0.969 60.328 61.300 -0.005 0.000 1.127 44 I CB 1.186 39.170 38.000 -0.026 0.000 1.128 44 I HN -0.317 7.870 8.210 -0.004 0.021 0.417 45 D N -0.896 119.511 120.400 0.013 0.000 2.705 45 D HA -0.256 4.450 4.640 0.013 -0.058 0.240 45 D C -1.451 174.866 176.300 0.028 0.000 1.137 45 D CA 1.574 55.584 54.000 0.016 0.000 0.677 45 D CB -1.236 39.572 40.800 0.013 0.000 1.049 45 D HN -0.295 7.960 8.370 0.008 0.119 0.427 46 L N -1.710 119.535 121.223 0.038 0.000 2.388 46 L HA 0.562 4.935 4.340 0.056 0.000 0.264 46 L C -2.323 174.578 176.870 0.053 0.000 0.998 46 L CA -3.203 51.675 54.840 0.063 0.000 0.817 46 L CB 3.769 45.899 42.059 0.119 0.000 1.338 46 L HN 0.078 8.207 8.230 0.029 0.118 0.414 47 P HA 0.055 4.492 4.420 0.027 0.000 0.271 47 P C 0.332 177.663 177.300 0.052 0.000 1.220 47 P CA -0.515 62.611 63.100 0.044 0.000 0.768 47 P CB 0.706 32.430 31.700 0.040 0.000 0.848 48 E N 4.160 124.375 120.200 0.025 0.000 2.284 48 E HA -0.521 3.830 4.350 0.002 0.000 0.200 48 E C 1.646 178.265 176.600 0.031 0.000 1.008 48 E CA 3.377 59.784 56.400 0.011 0.000 0.829 48 E CB -0.066 29.626 29.700 -0.013 0.000 0.744 48 E HN 0.706 9.075 8.360 0.015 0.000 0.491 49 A N -1.540 121.311 122.820 0.050 0.000 1.898 49 A HA -0.089 4.266 4.320 0.057 0.000 0.214 49 A C 2.118 179.779 177.584 0.129 0.000 1.183 49 A CA 2.449 54.528 52.037 0.070 0.000 0.622 49 A CB -0.790 18.244 19.000 0.056 0.000 0.824 49 A HN 0.129 8.240 8.150 0.044 0.066 0.444 50 R N -0.878 119.719 120.500 0.162 0.000 2.070 50 R HA -0.300 4.219 4.340 0.299 0.000 0.233 50 R C 2.364 178.882 176.300 0.364 0.000 1.137 50 R CA 2.723 59.000 56.100 0.295 0.000 0.945 50 R CB -0.327 30.167 30.300 0.323 0.000 0.845 50 R HN -0.215 8.027 8.270 0.125 0.103 0.430 51 I N -0.856 119.865 120.570 0.251 0.000 2.145 51 I HA -0.597 3.756 4.170 0.305 0.000 0.244 51 I C 1.771 178.061 176.117 0.289 0.000 1.075 51 I CA 4.029 65.468 61.300 0.231 0.000 1.332 51 I CB -0.495 37.517 38.000 0.021 0.000 1.033 51 I HN -0.547 7.773 8.210 0.184 0.000 0.410 52 Q N -2.320 117.577 119.800 0.161 0.000 2.077 52 Q HA -0.468 3.934 4.340 0.104 0.000 0.206 52 Q C 2.474 178.639 176.000 0.275 0.000 0.989 52 Q CA 3.137 59.037 55.803 0.162 0.000 0.853 52 Q CB -0.434 28.365 28.738 0.102 0.000 0.907 52 Q HN -0.527 7.811 8.270 0.115 0.001 0.418 53 V N -0.409 119.677 119.914 0.287 0.000 2.223 53 V HA -0.452 3.798 4.120 0.217 0.000 0.244 53 V C 1.474 177.757 176.094 0.315 0.000 1.045 53 V CA 3.748 66.217 62.300 0.281 0.000 1.000 53 V CB -0.716 31.284 31.823 0.294 0.000 0.635 53 V HN -0.576 7.693 8.190 0.274 0.086 0.445 54 W N 0.950 122.347 121.300 0.162 0.000 2.290 54 W HA -0.499 4.093 4.660 -0.113 0.000 0.311 54 W C 2.270 178.812 176.519 0.039 0.000 1.238 54 W CA 4.191 61.504 57.345 -0.052 0.000 1.255 54 W CB 0.066 29.300 29.460 -0.377 0.000 1.145 54 W HN -0.266 8.241 8.180 0.544 0.000 0.506 55 F N -4.667 115.513 119.950 0.383 0.000 2.206 55 F HA -0.467 4.326 4.527 0.444 0.000 0.298 55 F C 2.171 178.063 175.800 0.153 0.000 1.090 55 F CA 3.960 62.166 58.000 0.344 0.000 1.323 55 F CB -0.346 38.860 39.000 0.343 0.000 1.028 55 F HN 0.389 9.238 8.300 0.928 0.008 0.492 56 S N 0.179 116.061 115.700 0.303 0.000 2.351 56 S HA -0.425 4.194 4.470 0.247 0.000 0.220 56 S C 2.150 176.796 174.600 0.077 0.000 1.035 56 S CA 3.514 61.832 58.200 0.198 0.000 1.031 56 S CB -0.352 62.951 63.200 0.171 0.000 0.928 56 S HN -0.250 8.164 8.310 0.352 0.106 0.433 57 N N 0.764 119.453 118.700 -0.018 0.000 2.149 57 N HA -0.315 4.398 4.740 -0.045 0.000 0.188 57 N C 2.512 177.895 175.510 -0.212 0.000 1.019 57 N CA 3.113 56.097 53.050 -0.110 0.000 0.857 57 N CB -0.074 38.317 38.487 -0.160 0.000 0.997 57 N HN -0.193 8.192 8.380 0.008 0.000 0.426 58 R N -0.459 119.815 120.500 -0.377 0.000 2.080 58 R HA -0.318 3.630 4.340 -0.653 0.000 0.236 58 R C 2.207 178.395 176.300 -0.186 0.000 1.137 58 R CA 2.734 58.502 56.100 -0.554 0.000 0.943 58 R CB -0.509 29.181 30.300 -1.018 0.000 0.846 58 R HN -0.578 7.364 8.270 -0.390 0.094 0.431 59 R N -2.748 117.796 120.500 0.073 0.000 2.133 59 R HA -0.408 4.122 4.340 0.317 0.000 0.247 59 R C 2.198 178.611 176.300 0.188 0.000 1.151 59 R CA 3.666 59.895 56.100 0.216 0.000 0.971 59 R CB -0.615 29.823 30.300 0.230 0.000 0.866 59 R HN -0.239 8.094 8.270 0.106 0.000 0.447 60 A N -2.838 120.028 122.820 0.078 0.000 2.015 60 A HA -0.100 4.268 4.320 0.079 0.000 0.219 60 A C 1.516 179.105 177.584 0.008 0.000 1.163 60 A CA 2.584 54.649 52.037 0.047 0.000 0.646 60 A CB -0.809 18.199 19.000 0.013 0.000 0.806 60 A HN -0.296 7.772 8.150 0.038 0.105 0.448 61 K N -1.500 118.874 120.400 -0.042 0.000 2.305 61 K HA -0.149 4.126 4.320 -0.075 0.000 0.199 61 K C 1.861 178.449 176.600 -0.020 0.000 1.047 61 K CA 2.170 58.408 56.287 -0.081 0.000 0.976 61 K CB 0.181 32.568 32.500 -0.189 0.000 0.765 61 K HN -0.121 7.925 8.250 -0.077 0.158 0.474 62 W N 0.758 121.971 121.300 -0.145 0.000 2.525 62 W HA -0.128 4.468 4.660 -0.106 0.000 0.288 62 W C 1.271 177.788 176.519 -0.003 0.000 1.200 62 W CA 3.975 61.271 57.345 -0.081 0.000 1.349 62 W CB 0.768 30.202 29.460 -0.043 0.000 1.102 62 W HN 0.167 8.303 8.180 0.172 0.147 0.558 63 R N -2.152 118.428 120.500 0.133 0.000 2.115 63 R HA -0.439 3.768 4.340 -0.223 0.000 0.230 63 R C 2.524 178.748 176.300 -0.127 0.000 1.111 63 R CA 3.822 59.904 56.100 -0.030 0.000 0.976 63 R CB -0.188 30.197 30.300 0.142 0.000 0.870 63 R HN 0.390 8.735 8.270 0.305 0.108 0.445 64 R N -1.902 118.550 120.500 -0.081 0.000 2.093 64 R HA -0.185 4.111 4.340 -0.073 0.000 0.224 64 R C 1.778 178.000 176.300 -0.129 0.000 1.101 64 R CA 2.783 58.832 56.100 -0.085 0.000 0.979 64 R CB -0.532 29.735 30.300 -0.055 0.000 0.877 64 R HN -0.545 7.687 8.270 -0.034 0.018 0.441 65 E N 0.119 120.219 120.200 -0.167 0.000 2.016 65 E HA -0.277 3.995 4.350 -0.131 0.000 0.190 65 E C 2.025 178.475 176.600 -0.249 0.000 0.985 65 E CA 2.720 59.012 56.400 -0.179 0.000 0.802 65 E CB -0.194 29.409 29.700 -0.161 0.000 0.762 65 E HN -0.748 7.516 8.360 -0.159 0.000 0.448 66 E N -1.440 118.495 120.200 -0.442 0.000 2.233 66 E HA -0.374 3.726 4.350 -0.416 0.000 0.210 66 E C 2.347 178.773 176.600 -0.289 0.000 1.046 66 E CA 2.886 58.986 56.400 -0.499 0.000 0.844 66 E CB -0.269 28.869 29.700 -0.937 0.000 0.741 66 E HN -0.029 7.989 8.360 -0.570 0.000 0.465 67 K N -1.025 119.234 120.400 -0.236 0.000 2.002 67 K HA -0.209 4.029 4.320 -0.137 0.000 0.209 67 K C 2.278 178.811 176.600 -0.110 0.000 1.048 67 K CA 2.500 58.699 56.287 -0.146 0.000 0.930 67 K CB -0.458 31.974 32.500 -0.113 0.000 0.714 67 K HN -0.745 7.329 8.250 -0.262 0.019 0.438 68 L N -2.316 118.843 121.223 -0.107 0.000 2.137 68 L HA -0.449 3.852 4.340 -0.065 0.000 0.213 68 L C 2.543 179.369 176.870 -0.072 0.000 1.085 68 L CA 2.773 57.566 54.840 -0.079 0.000 0.760 68 L CB -0.680 41.333 42.059 -0.077 0.000 0.893 68 L HN -0.149 7.933 8.230 -0.123 0.074 0.434 69 R N -2.382 118.065 120.500 -0.088 0.000 2.093 69 R HA -0.298 4.009 4.340 -0.055 0.000 0.224 69 R C 1.993 178.257 176.300 -0.059 0.000 1.101 69 R CA 3.177 59.235 56.100 -0.070 0.000 0.979 69 R CB -0.138 30.114 30.300 -0.079 0.000 0.877 69 R HN -0.394 7.671 8.270 -0.117 0.135 0.441 70 N N -0.480 118.178 118.700 -0.070 0.000 2.188 70 N HA -0.238 4.475 4.740 -0.044 0.000 0.184 70 N C 1.622 177.108 175.510 -0.041 0.000 1.018 70 N CA 2.521 55.539 53.050 -0.054 0.000 0.858 70 N CB -0.209 38.241 38.487 -0.061 0.000 0.989 70 N HN -0.143 8.075 8.380 -0.092 0.106 0.426 71 Q N -2.366 117.407 119.800 -0.044 0.000 2.369 71 Q HA -0.178 4.144 4.340 -0.030 0.000 0.206 71 Q C 1.072 177.055 176.000 -0.029 0.000 0.963 71 Q CA 2.142 57.925 55.803 -0.034 0.000 0.894 71 Q CB -0.127 28.589 28.738 -0.036 0.000 0.965 71 Q HN -0.019 8.219 8.270 -0.054 0.000 0.475 72 R N -1.303 119.178 120.500 -0.031 0.000 2.156 72 R HA -0.025 4.301 4.340 -0.023 0.000 0.207 72 R C 0.655 176.942 176.300 -0.021 0.000 1.040 72 R CA 0.317 56.402 56.100 -0.025 0.000 1.013 72 R CB 0.994 31.278 30.300 -0.027 0.000 0.931 72 R HN -0.691 7.393 8.270 -0.038 0.163 0.465 73 R N 1.101 121.588 120.500 -0.022 0.000 2.547 73 R HA -0.291 4.040 4.340 -0.015 0.000 0.269 73 R C -1.188 175.104 176.300 -0.013 0.000 0.968 73 R CA 1.273 57.363 56.100 -0.017 0.000 1.101 73 R CB 0.496 30.785 30.300 -0.018 0.000 0.898 73 R HN -0.432 7.739 8.270 -0.028 0.082 0.416 74 Q N 4.817 124.611 119.800 -0.010 0.000 2.363 74 Q HA 0.218 4.552 4.340 -0.009 0.000 0.265 74 Q C 0.008 176.005 176.000 -0.006 0.000 1.032 74 Q CA -0.518 55.281 55.803 -0.008 0.000 0.746 74 Q CB 1.022 29.755 28.738 -0.007 0.000 1.237 74 Q HN 0.389 8.654 8.270 -0.009 0.000 0.475 75 S N 6.678 122.375 115.700 -0.005 0.000 2.359 75 S HA -0.282 4.186 4.470 -0.003 0.000 0.222 75 S C 0.079 174.677 174.600 -0.003 0.000 1.038 75 S CA 1.347 59.545 58.200 -0.004 0.000 1.051 75 S CB 0.231 63.429 63.200 -0.004 0.000 0.944 75 S HN 0.312 8.619 8.310 -0.006 0.000 0.433 76 G N 0.335 109.133 108.800 -0.003 0.000 2.491 76 G HA2 0.096 4.055 3.960 -0.002 0.000 0.238 76 G HA3 0.096 4.054 3.960 -0.003 0.000 0.238 76 G C -2.046 172.853 174.900 -0.002 0.000 1.277 76 G CA -1.603 43.496 45.100 -0.002 0.000 0.851 76 G HN -0.321 7.966 8.290 -0.004 0.000 0.573 77 P HA -0.045 4.375 4.420 -0.001 0.000 0.267 77 P C -0.808 176.491 177.300 -0.002 0.000 1.328 77 P CA -0.187 62.912 63.100 -0.001 0.000 0.990 77 P CB -0.219 31.480 31.700 -0.000 0.000 1.168 78 S N 5.008 120.707 115.700 -0.002 0.000 3.455 78 S HA -0.022 4.447 4.470 -0.003 0.000 0.288 78 S C -0.722 173.877 174.600 -0.002 0.000 1.231 78 S CA 0.835 59.033 58.200 -0.002 0.000 1.031 78 S CB -0.381 62.817 63.200 -0.003 0.000 1.570 78 S HN 0.096 8.404 8.310 -0.002 0.000 0.519 79 S N 3.303 119.002 115.700 -0.002 0.000 2.578 79 S HA 0.248 4.717 4.470 -0.001 0.000 0.301 79 S C -0.464 174.135 174.600 -0.001 0.000 1.091 79 S CA 0.191 58.390 58.200 -0.001 0.000 1.032 79 S CB 1.292 64.492 63.200 -0.001 0.000 1.064 79 S HN -0.102 8.185 8.310 -0.002 0.022 0.508 80 G N 0.000 108.799 108.800 -0.001 0.000 5.446 80 G HA2 0.000 nan 3.960 nan 0.000 0.244 80 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 80 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 80 G HN 0.000 8.289 8.290 -0.001 0.000 0.925