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 3m3j_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGG 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 M HA 0.000 4.480 4.480 -0.000 0.000 0.000 1 M C 0.000 176.241 176.300 -0.099 0.000 0.000 1 M CA 0.000 55.261 55.300 -0.064 0.000 0.000 1 M CB 0.000 32.567 32.600 -0.055 0.000 0.000 2 Q N 2.624 122.345 119.800 -0.131 0.000 2.257 2 Q HA 0.815 5.154 4.340 -0.002 0.000 0.255 2 Q C -1.290 174.539 176.000 -0.286 0.000 0.920 2 Q CA -0.781 54.884 55.803 -0.230 0.000 0.927 2 Q CB 1.467 30.036 28.738 -0.282 0.000 1.229 2 Q HN 0.689 8.959 8.270 -0.000 0.000 0.433 3 I N -0.780 119.594 120.570 -0.327 0.000 3.067 3 I HA 0.624 4.793 4.170 -0.002 0.000 0.312 3 I C -1.317 174.507 176.117 -0.488 0.000 1.073 3 I CA -1.281 59.835 61.300 -0.307 0.000 1.016 3 I CB 1.667 39.589 38.000 -0.131 0.000 1.227 3 I HN 0.454 8.664 8.210 -0.000 0.000 0.456 4 F N 2.350 122.283 119.950 -0.028 0.000 2.469 4 F HA 0.661 5.187 4.527 -0.002 0.000 0.332 4 F C -0.175 175.593 175.800 -0.054 0.000 1.103 4 F CA -0.891 57.087 58.000 -0.036 0.000 0.979 4 F CB 2.082 41.060 39.000 -0.037 0.000 1.137 4 F HN 0.096 8.396 8.300 -0.000 0.000 0.463 5 V N 3.294 123.272 119.914 0.106 0.000 2.409 5 V HA 0.455 4.574 4.120 -0.002 0.000 0.291 5 V C -0.514 175.598 176.094 0.029 0.000 1.020 5 V CA -0.950 61.371 62.300 0.035 0.000 0.848 5 V CB 1.719 33.552 31.823 0.017 0.000 0.990 5 V HN 0.693 8.883 8.190 -0.000 0.000 0.430 6 K N 2.692 123.071 120.400 -0.036 0.000 2.371 6 K HA 0.686 5.005 4.320 -0.002 0.000 0.251 6 K C -0.049 176.594 176.600 0.071 0.000 0.934 6 K CA -0.464 55.818 56.287 -0.008 0.000 0.798 6 K CB 2.099 34.556 32.500 -0.073 0.000 1.204 6 K HN 0.829 9.079 8.250 -0.000 0.000 0.427 7 T N 0.479 115.087 114.554 0.089 0.000 2.874 7 T HA 0.220 4.569 4.350 -0.002 0.000 0.281 7 T C 1.063 175.845 174.700 0.137 0.000 0.994 7 T CA -0.712 61.452 62.100 0.108 0.000 1.015 7 T CB 0.709 69.614 68.868 0.062 0.000 1.028 7 T HN 0.415 8.655 8.240 -0.000 0.000 0.523 8 L N 1.589 122.873 121.223 0.102 0.000 2.465 8 L HA 0.093 4.432 4.340 -0.002 0.000 0.224 8 L C 2.724 179.616 176.870 0.036 0.000 1.145 8 L CA 1.455 56.328 54.840 0.055 0.000 0.834 8 L CB -0.921 41.137 42.059 -0.003 0.000 0.944 8 L HN 1.034 9.264 8.230 -0.000 0.000 0.451 9 T N -4.387 110.190 114.554 0.037 0.000 3.129 9 T HA 0.356 4.705 4.350 -0.002 0.000 0.251 9 T C 1.452 176.169 174.700 0.028 0.000 1.117 9 T CA 0.417 62.532 62.100 0.026 0.000 1.034 9 T CB 0.103 68.984 68.868 0.021 0.000 0.968 9 T HN 0.368 8.608 8.240 -0.000 0.000 0.526 10 G N 1.184 110.008 108.800 0.040 0.000 2.176 10 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.232 10 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.232 10 G C -0.089 174.828 174.900 0.028 0.000 0.986 10 G CA -0.024 45.096 45.100 0.032 0.000 0.643 10 G HN 0.756 9.046 8.290 -0.000 0.000 0.522 11 K N 1.216 121.636 120.400 0.033 0.000 2.234 11 K HA 0.562 4.881 4.320 -0.002 0.000 0.282 11 K C -0.585 176.038 176.600 0.038 0.000 1.039 11 K CA 0.053 56.359 56.287 0.031 0.000 0.928 11 K CB 0.527 33.045 32.500 0.030 0.000 1.039 11 K HN 0.087 8.337 8.250 -0.000 0.000 0.470 12 T N 5.317 119.896 114.554 0.041 0.000 2.841 12 T HA 0.477 4.826 4.350 -0.002 0.000 0.283 12 T C -0.219 174.531 174.700 0.083 0.000 1.000 12 T CA -0.762 61.376 62.100 0.064 0.000 0.977 12 T CB 0.726 69.627 68.868 0.056 0.000 0.979 12 T HN 0.640 8.880 8.240 -0.000 0.000 0.446 13 I N -0.457 120.172 120.570 0.097 0.000 3.002 13 I HA 0.844 5.013 4.170 -0.002 0.000 0.310 13 I C -0.127 176.040 176.117 0.084 0.000 1.087 13 I CA -1.175 60.171 61.300 0.077 0.000 1.017 13 I CB 2.461 40.482 38.000 0.034 0.000 1.226 13 I HN 0.609 8.819 8.210 -0.000 0.000 0.443 14 T N 1.687 116.246 114.554 0.009 0.000 2.902 14 T HA 0.761 5.110 4.350 -0.002 0.000 0.283 14 T C -0.576 174.053 174.700 -0.117 0.000 1.009 14 T CA -0.696 61.323 62.100 -0.135 0.000 1.051 14 T CB 1.598 70.358 68.868 -0.181 0.000 0.999 14 T HN 0.581 8.821 8.240 -0.000 0.000 0.474 15 L N 1.431 122.555 121.223 -0.166 0.000 2.388 15 L HA 0.548 4.887 4.340 -0.002 0.000 0.264 15 L C -0.172 176.617 176.870 -0.134 0.000 0.998 15 L CA -1.121 53.650 54.840 -0.115 0.000 0.817 15 L CB 2.352 44.361 42.059 -0.084 0.000 1.338 15 L HN 0.624 8.854 8.230 -0.000 0.000 0.414 16 E N 2.686 122.829 120.200 -0.096 0.000 2.174 16 E HA 0.510 4.859 4.350 -0.002 0.000 0.282 16 E C -0.798 175.760 176.600 -0.069 0.000 0.992 16 E CA -0.151 56.197 56.400 -0.087 0.000 0.803 16 E CB 2.307 31.966 29.700 -0.068 0.000 1.090 16 E HN 0.410 8.770 8.360 -0.000 0.000 0.396 17 V N -0.226 119.645 119.914 -0.071 0.000 3.167 17 V HA 0.593 4.711 4.120 -0.002 0.000 0.310 17 V C -0.274 175.789 176.094 -0.051 0.000 1.207 17 V CA -0.996 61.270 62.300 -0.057 0.000 1.059 17 V CB 2.492 34.278 31.823 -0.062 0.000 1.079 17 V HN 0.449 8.639 8.190 -0.000 0.000 0.446 18 E N 0.645 120.820 120.200 -0.042 0.000 2.256 18 E HA 0.446 4.795 4.350 -0.002 0.000 0.267 18 E C -2.242 174.336 176.600 -0.037 0.000 0.892 18 E CA -1.895 54.483 56.400 -0.037 0.000 0.775 18 E CB 2.661 32.343 29.700 -0.029 0.000 1.207 18 E HN 0.521 8.881 8.360 -0.000 0.000 0.420 19 P HA -0.224 4.196 4.420 -0.000 0.000 0.217 19 P C 1.220 178.501 177.300 -0.032 0.000 1.148 19 P CA 1.551 64.629 63.100 -0.037 0.000 0.834 19 P CB 0.168 31.849 31.700 -0.032 0.000 0.783 20 S N -2.623 113.061 115.700 -0.028 0.000 2.522 20 S HA -0.038 4.431 4.470 -0.002 0.000 0.227 20 S C 0.712 175.299 174.600 -0.021 0.000 0.986 20 S CA 0.151 58.336 58.200 -0.025 0.000 0.929 20 S CB -0.939 62.248 63.200 -0.022 0.000 0.769 20 S HN 0.038 8.348 8.310 -0.000 0.000 0.529 21 D N 3.770 124.158 120.400 -0.020 0.000 2.458 21 D HA 0.179 4.817 4.640 -0.002 0.000 0.243 21 D C 0.734 177.032 176.300 -0.003 0.000 1.146 21 D CA 0.567 54.559 54.000 -0.014 0.000 0.877 21 D CB 1.258 42.047 40.800 -0.018 0.000 1.176 21 D HN 0.533 8.903 8.370 -0.000 0.000 0.461 22 T N -0.433 114.123 114.554 0.003 0.000 2.828 22 T HA 0.131 4.480 4.350 -0.002 0.000 0.290 22 T C 1.835 176.554 174.700 0.032 0.000 1.019 22 T CA -0.892 61.220 62.100 0.020 0.000 1.031 22 T CB 0.823 69.700 68.868 0.016 0.000 1.001 22 T HN 0.109 8.349 8.240 -0.000 0.000 0.531 23 I N 0.511 121.118 120.570 0.061 0.000 2.226 23 I HA -0.116 4.053 4.170 -0.002 0.000 0.245 23 I C 2.627 178.764 176.117 0.033 0.000 1.100 23 I CA 1.418 62.753 61.300 0.057 0.000 1.374 23 I CB -1.420 36.636 38.000 0.093 0.000 1.057 23 I HN 0.907 9.117 8.210 -0.000 0.000 0.413 24 E N 1.111 121.329 120.200 0.031 0.000 2.070 24 E HA -0.267 4.082 4.350 -0.002 0.000 0.197 24 E C 1.855 178.462 176.600 0.011 0.000 1.004 24 E CA 1.515 57.927 56.400 0.019 0.000 0.805 24 E CB 0.058 29.769 29.700 0.017 0.000 0.744 24 E HN 0.471 8.831 8.360 -0.000 0.000 0.451 25 N N 0.227 118.931 118.700 0.008 0.000 2.104 25 N HA -0.151 4.587 4.740 -0.002 0.000 0.190 25 N C 1.976 177.484 175.510 -0.003 0.000 1.024 25 N CA 1.279 54.330 53.050 0.000 0.000 0.853 25 N CB -0.522 37.963 38.487 -0.004 0.000 1.008 25 N HN 0.073 8.453 8.380 -0.000 0.000 0.424 26 V N 1.579 121.492 119.914 -0.002 0.000 2.343 26 V HA -0.195 3.924 4.120 -0.002 0.000 0.247 26 V C 2.178 178.270 176.094 -0.003 0.000 1.051 26 V CA 1.481 63.777 62.300 -0.007 0.000 1.036 26 V CB -0.408 31.410 31.823 -0.009 0.000 0.654 26 V HN 0.311 8.501 8.190 -0.000 0.000 0.451 27 K N 0.321 120.724 120.400 0.004 0.000 2.097 27 K HA -0.127 4.192 4.320 -0.002 0.000 0.206 27 K C 2.323 178.925 176.600 0.003 0.000 1.049 27 K CA 1.422 57.713 56.287 0.006 0.000 0.933 27 K CB -0.421 32.085 32.500 0.010 0.000 0.717 27 K HN 0.481 8.731 8.250 -0.000 0.000 0.442 28 A N 1.926 124.747 122.820 0.002 0.000 1.902 28 A HA -0.211 4.108 4.320 -0.002 0.000 0.217 28 A C 1.886 179.468 177.584 -0.003 0.000 1.181 28 A CA 1.571 53.608 52.037 -0.000 0.000 0.623 28 A CB -0.278 18.721 19.000 -0.001 0.000 0.818 28 A HN 0.205 8.355 8.150 -0.000 0.000 0.443 29 K N -0.542 119.854 120.400 -0.007 0.000 2.097 29 K HA -0.010 4.309 4.320 -0.002 0.000 0.205 29 K C 1.760 178.355 176.600 -0.008 0.000 1.050 29 K CA 1.420 57.701 56.287 -0.011 0.000 0.938 29 K CB -0.327 32.163 32.500 -0.017 0.000 0.718 29 K HN 0.535 8.785 8.250 -0.000 0.000 0.442 30 I N 1.209 121.776 120.570 -0.005 0.000 2.252 30 I HA -0.306 3.863 4.170 -0.002 0.000 0.245 30 I C 2.807 178.925 176.117 0.001 0.000 1.102 30 I CA 1.195 62.495 61.300 -0.001 0.000 1.385 30 I CB -0.246 37.755 38.000 0.003 0.000 1.064 30 I HN 0.265 8.475 8.210 -0.000 0.000 0.414 31 Q N 0.957 120.758 119.800 0.002 0.000 2.112 31 Q HA -0.320 4.018 4.340 -0.002 0.000 0.206 31 Q C 1.822 177.823 176.000 0.001 0.000 0.987 31 Q CA 2.417 58.221 55.803 0.002 0.000 0.858 31 Q CB -0.105 28.635 28.738 0.003 0.000 0.905 31 Q HN 0.425 8.695 8.270 -0.000 0.000 0.420 32 D N 0.070 120.470 120.400 -0.001 0.000 2.103 32 D HA -0.188 4.451 4.640 -0.002 0.000 0.190 32 D C 1.604 177.903 176.300 -0.002 0.000 0.997 32 D CA 1.642 55.641 54.000 -0.002 0.000 0.833 32 D CB 0.056 40.853 40.800 -0.005 0.000 0.961 32 D HN 0.168 8.538 8.370 -0.000 0.000 0.447 33 K N -0.778 119.621 120.400 -0.002 0.000 2.296 33 K HA -0.012 4.307 4.320 -0.002 0.000 0.200 33 K C 1.122 177.723 176.600 0.003 0.000 1.048 33 K CA 0.806 57.093 56.287 -0.001 0.000 0.966 33 K CB 0.312 32.811 32.500 -0.002 0.000 0.754 33 K HN 0.208 8.458 8.250 -0.000 0.000 0.466 34 E N -1.425 118.777 120.200 0.004 0.000 2.606 34 E HA 0.080 4.428 4.350 -0.002 0.000 0.224 34 E C 0.813 177.417 176.600 0.006 0.000 0.930 34 E CA 0.441 56.845 56.400 0.007 0.000 1.125 34 E CB 1.464 31.170 29.700 0.009 0.000 1.123 34 E HN 0.346 8.706 8.360 -0.000 0.000 0.522 35 G N 2.412 111.215 108.800 0.005 0.000 2.196 35 G HA2 -0.312 3.646 3.960 -0.002 0.000 0.268 35 G HA3 -0.312 3.646 3.960 -0.002 0.000 0.268 35 G C 0.451 175.355 174.900 0.006 0.000 0.975 35 G CA 0.581 45.684 45.100 0.005 0.000 0.648 35 G HN 0.293 8.583 8.290 -0.000 0.000 0.538 36 I N 2.091 122.665 120.570 0.007 0.000 2.436 36 I HA 0.225 4.394 4.170 -0.002 0.000 0.289 36 I C -1.851 174.271 176.117 0.007 0.000 1.083 36 I CA -2.036 59.269 61.300 0.008 0.000 1.372 36 I CB 0.882 38.888 38.000 0.010 0.000 1.408 36 I HN -0.132 8.078 8.210 -0.000 0.000 0.516 37 P HA 0.048 4.468 4.420 -0.000 0.000 0.264 37 P C -1.980 175.325 177.300 0.008 0.000 1.193 37 P CA -0.917 62.187 63.100 0.007 0.000 0.763 37 P CB 0.176 31.880 31.700 0.007 0.000 0.810 38 P HA -0.247 4.173 4.420 -0.000 0.000 0.217 38 P C 1.033 178.340 177.300 0.011 0.000 1.151 38 P CA 1.620 64.726 63.100 0.010 0.000 0.849 38 P CB -0.240 31.466 31.700 0.009 0.000 0.787 39 D N -0.970 119.436 120.400 0.010 0.000 2.310 39 D HA -0.169 4.470 4.640 -0.002 0.000 0.212 39 D C 1.382 177.689 176.300 0.011 0.000 0.965 39 D CA 1.019 55.025 54.000 0.010 0.000 0.879 39 D CB -0.765 40.041 40.800 0.009 0.000 0.921 39 D HN 0.293 8.663 8.370 -0.000 0.000 0.510 40 Q N -0.432 119.375 119.800 0.010 0.000 2.219 40 Q HA 0.149 4.488 4.340 -0.002 0.000 0.209 40 Q C 0.032 176.040 176.000 0.013 0.000 0.854 40 Q CA -0.100 55.710 55.803 0.011 0.000 0.960 40 Q CB 0.804 29.548 28.738 0.010 0.000 1.116 40 Q HN 0.391 8.661 8.270 -0.000 0.000 0.500 41 Q N 0.708 120.516 119.800 0.014 0.000 2.256 41 Q HA 0.404 4.743 4.340 -0.002 0.000 0.257 41 Q C -0.586 175.425 176.000 0.017 0.000 0.936 41 Q CA -0.454 55.359 55.803 0.016 0.000 0.903 41 Q CB 1.379 30.126 28.738 0.016 0.000 1.263 41 Q HN -0.159 8.111 8.270 -0.000 0.000 0.440 42 R N 2.231 122.743 120.500 0.020 0.000 2.532 42 R HA 0.522 4.861 4.340 -0.002 0.000 0.297 42 R C -1.141 175.174 176.300 0.025 0.000 0.984 42 R CA -0.567 55.544 56.100 0.019 0.000 0.884 42 R CB 1.216 31.525 30.300 0.016 0.000 1.182 42 R HN 0.603 8.873 8.270 -0.000 0.000 0.442 43 L N 4.080 125.314 121.223 0.018 0.000 2.325 43 L HA 0.629 4.967 4.340 -0.002 0.000 0.278 43 L C -0.085 176.793 176.870 0.014 0.000 1.023 43 L CA -0.783 54.071 54.840 0.023 0.000 0.811 43 L CB 1.480 43.544 42.059 0.007 0.000 1.249 43 L HN 0.428 8.658 8.230 -0.000 0.000 0.431 44 I N 2.385 122.993 120.570 0.063 0.000 2.498 44 I HA 0.460 4.629 4.170 -0.002 0.000 0.290 44 I C -1.155 175.062 176.117 0.167 0.000 1.032 44 I CA -0.369 60.973 61.300 0.069 0.000 1.073 44 I CB 2.269 40.313 38.000 0.073 0.000 1.251 44 I HN 0.335 8.545 8.210 -0.000 0.000 0.426 45 F N 4.778 124.671 119.950 -0.094 0.000 2.619 45 F HA 0.644 5.171 4.527 -0.001 0.000 0.308 45 F C 0.458 176.224 175.800 -0.056 0.000 1.097 45 F CA -0.223 57.740 58.000 -0.061 0.000 0.953 45 F CB 2.046 40.978 39.000 -0.114 0.000 1.287 45 F HN 0.617 8.917 8.300 -0.000 0.000 0.446 46 A N 2.916 125.361 122.820 -0.626 0.000 2.832 46 A HA 0.112 4.431 4.320 -0.002 0.000 0.280 46 A C 1.591 179.086 177.584 -0.147 0.000 1.464 46 A CA 1.593 53.425 52.037 -0.341 0.000 0.804 46 A CB -2.324 16.602 19.000 -0.123 0.000 1.020 46 A HN 2.755 10.905 8.150 -0.000 0.000 0.563 47 G N -2.448 106.272 108.800 -0.134 0.000 2.155 47 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.257 47 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.257 47 G C -0.009 174.862 174.900 -0.048 0.000 0.983 47 G CA 1.158 46.209 45.100 -0.082 0.000 0.676 47 G HN 1.181 9.471 8.290 -0.000 0.000 0.528 48 K N 0.157 120.533 120.400 -0.040 0.000 2.316 48 K HA 0.449 4.768 4.320 -0.002 0.000 0.251 48 K C 0.078 176.653 176.600 -0.041 0.000 0.934 48 K CA -0.822 55.450 56.287 -0.025 0.000 0.802 48 K CB 1.795 34.294 32.500 -0.000 0.000 1.171 48 K HN 0.425 8.675 8.250 -0.000 0.000 0.426 49 Q N 3.368 123.154 119.800 -0.024 0.000 2.296 49 Q HA 0.206 4.545 4.340 -0.002 0.000 0.262 49 Q C -0.686 175.285 176.000 -0.047 0.000 0.981 49 Q CA -0.263 55.525 55.803 -0.025 0.000 0.905 49 Q CB 0.477 29.213 28.738 -0.002 0.000 1.186 49 Q HN 0.466 8.736 8.270 -0.000 0.000 0.399 50 L N 3.479 124.643 121.223 -0.099 0.000 2.395 50 L HA 0.291 4.630 4.340 -0.002 0.000 0.269 50 L C 0.165 177.065 176.870 0.049 0.000 1.133 50 L CA -0.383 54.365 54.840 -0.152 0.000 0.812 50 L CB 0.875 42.743 42.059 -0.319 0.000 1.125 50 L HN 0.663 8.893 8.230 -0.000 0.000 0.452 51 E N 1.126 121.448 120.200 0.202 0.000 2.283 51 E HA 0.029 4.378 4.350 -0.002 0.000 0.278 51 E C -0.235 176.451 176.600 0.142 0.000 1.027 51 E CA -0.619 55.877 56.400 0.160 0.000 0.843 51 E CB 1.308 31.107 29.700 0.166 0.000 1.062 51 E HN 0.484 8.844 8.360 -0.000 0.000 0.401 52 D N 2.635 123.085 120.400 0.083 0.000 2.190 52 D HA -0.133 4.506 4.640 -0.002 0.000 0.200 52 D C 1.733 178.068 176.300 0.057 0.000 0.992 52 D CA 1.313 55.350 54.000 0.062 0.000 0.854 52 D CB -0.080 40.744 40.800 0.040 0.000 0.936 52 D HN 0.689 9.059 8.370 -0.000 0.000 0.462 53 G N -0.666 108.166 108.800 0.052 0.000 2.939 53 G HA2 -0.048 3.911 3.960 -0.002 0.000 0.210 53 G HA3 -0.048 3.911 3.960 -0.002 0.000 0.210 53 G C 0.786 175.695 174.900 0.016 0.000 1.160 53 G CA -0.205 44.912 45.100 0.028 0.000 0.770 53 G HN 0.023 8.313 8.290 -0.000 0.000 0.543 54 R N 0.710 121.233 120.500 0.037 0.000 2.532 54 R HA 0.423 4.762 4.340 -0.002 0.000 0.272 54 R C 0.291 176.595 176.300 0.006 0.000 1.032 54 R CA -0.144 55.937 56.100 -0.033 0.000 1.089 54 R CB 0.684 30.894 30.300 -0.150 0.000 1.098 54 R HN 0.213 8.483 8.270 -0.000 0.000 0.526 55 T N -2.121 112.393 114.554 -0.066 0.000 2.927 55 T HA 0.308 4.657 4.350 -0.002 0.000 0.281 55 T C 1.815 176.527 174.700 0.020 0.000 0.998 55 T CA -0.879 61.210 62.100 -0.019 0.000 1.019 55 T CB 0.830 69.670 68.868 -0.046 0.000 1.061 55 T HN 0.434 8.674 8.240 -0.000 0.000 0.518 56 L N 0.937 122.179 121.223 0.030 0.000 2.079 56 L HA -0.125 4.214 4.340 -0.002 0.000 0.210 56 L C 3.108 179.968 176.870 -0.017 0.000 1.081 56 L CA 1.571 56.421 54.840 0.017 0.000 0.752 56 L CB -0.805 41.228 42.059 -0.044 0.000 0.896 56 L HN 0.884 9.114 8.230 -0.000 0.000 0.433 57 S N -0.148 115.529 115.700 -0.039 0.000 2.368 57 S HA -0.254 4.215 4.470 -0.002 0.000 0.225 57 S C 1.679 176.240 174.600 -0.066 0.000 1.030 57 S CA 1.823 59.995 58.200 -0.047 0.000 0.999 57 S CB -0.227 62.946 63.200 -0.045 0.000 0.844 57 S HN 0.429 8.739 8.310 -0.000 0.000 0.459 58 D N -0.508 119.814 120.400 -0.131 0.000 2.190 58 D HA -0.105 4.534 4.640 -0.002 0.000 0.200 58 D C 0.997 177.141 176.300 -0.260 0.000 0.992 58 D CA 1.267 55.120 54.000 -0.245 0.000 0.854 58 D CB -0.151 40.408 40.800 -0.403 0.000 0.936 58 D HN 0.653 9.023 8.370 -0.000 0.000 0.462 59 Y N -0.310 119.974 120.300 -0.027 0.000 2.468 59 Y HA 0.179 4.728 4.550 -0.002 0.000 0.268 59 Y C 0.799 176.695 175.900 -0.007 0.000 1.177 59 Y CA -0.020 58.080 58.100 -0.000 0.000 1.265 59 Y CB -0.206 38.237 38.460 -0.028 0.000 1.103 59 Y HN -0.060 8.220 8.280 -0.000 0.000 0.522 60 N N 1.085 119.831 118.700 0.076 0.000 2.754 60 N HA -0.230 4.509 4.740 -0.002 0.000 0.248 60 N C -0.827 174.666 175.510 -0.029 0.000 1.093 60 N CA -0.190 52.893 53.050 0.055 0.000 0.699 60 N CB -0.965 37.597 38.487 0.124 0.000 1.016 60 N HN 0.301 8.681 8.380 -0.000 0.000 0.552 61 I N 2.037 122.487 120.570 -0.200 0.000 2.322 61 I HA 0.070 4.239 4.170 -0.002 0.000 0.292 61 I C 0.801 176.815 176.117 -0.172 0.000 1.060 61 I CA 0.058 61.099 61.300 -0.432 0.000 1.309 61 I CB 0.959 38.604 38.000 -0.592 0.000 1.415 61 I HN 0.190 8.400 8.210 -0.000 0.000 0.492 62 Q N 5.788 125.540 119.800 -0.080 0.000 2.180 62 Q HA 0.329 4.667 4.340 -0.002 0.000 0.241 62 Q C -0.248 175.746 176.000 -0.009 0.000 0.970 62 Q CA -1.132 54.662 55.803 -0.016 0.000 0.919 62 Q CB 1.344 30.103 28.738 0.035 0.000 1.222 62 Q HN 0.473 8.743 8.270 -0.000 0.000 0.482 63 K N 1.398 121.797 120.400 -0.002 0.000 2.550 63 K HA -0.149 4.170 4.320 -0.002 0.000 0.280 63 K C -0.508 176.118 176.600 0.044 0.000 0.987 63 K CA 0.244 56.530 56.287 -0.001 0.000 1.048 63 K CB 0.343 32.844 32.500 0.001 0.000 0.879 63 K HN 0.546 8.796 8.250 -0.000 0.000 0.491 64 E N -0.844 119.380 120.200 0.040 0.000 3.496 64 E HA -0.175 4.173 4.350 -0.002 0.000 0.300 64 E C -0.707 176.073 176.600 0.300 0.000 0.877 64 E CA 1.081 57.596 56.400 0.192 0.000 1.050 64 E CB -2.061 27.780 29.700 0.235 0.000 1.532 64 E HN 0.717 9.077 8.360 -0.000 0.000 0.447 65 S N 0.439 116.248 115.700 0.181 0.000 2.584 65 S HA 0.288 4.757 4.470 -0.002 0.000 0.270 65 S C 0.501 175.273 174.600 0.286 0.000 1.346 65 S CA 0.178 58.513 58.200 0.225 0.000 1.018 65 S CB 1.025 64.302 63.200 0.128 0.000 0.899 65 S HN 0.176 8.486 8.310 -0.000 0.000 0.542 66 T N 2.960 117.677 114.554 0.272 0.000 2.794 66 T HA 0.495 4.844 4.350 -0.002 0.000 0.280 66 T C -0.390 174.411 174.700 0.168 0.000 0.987 66 T CA -0.486 61.716 62.100 0.170 0.000 0.993 66 T CB 0.333 69.206 68.868 0.008 0.000 0.939 66 T HN 0.309 8.549 8.240 -0.000 0.000 0.449 67 L N 3.069 124.335 121.223 0.070 0.000 2.331 67 L HA 0.534 4.873 4.340 -0.002 0.000 0.275 67 L C -0.148 176.669 176.870 -0.089 0.000 1.022 67 L CA -1.009 53.883 54.840 0.087 0.000 0.812 67 L CB 1.193 43.284 42.059 0.053 0.000 1.257 67 L HN 0.675 8.905 8.230 -0.000 0.000 0.435 68 H N 1.598 120.723 119.070 0.092 0.000 2.467 68 H HA 0.451 5.007 4.556 -0.001 0.000 0.331 68 H C -0.706 174.643 175.328 0.035 0.000 1.120 68 H CA -0.466 55.612 56.048 0.050 0.000 1.270 68 H CB 1.979 31.756 29.762 0.025 0.000 1.466 68 H HN 0.269 8.549 8.280 -0.000 0.000 0.504 69 L N 4.142 125.449 121.223 0.140 0.000 2.287 69 L HA 0.466 4.804 4.340 -0.002 0.000 0.287 69 L C -1.347 175.570 176.870 0.078 0.000 1.022 69 L CA -0.508 54.382 54.840 0.083 0.000 0.814 69 L CB 0.968 43.059 42.059 0.054 0.000 1.217 69 L HN 0.419 8.649 8.230 -0.000 0.000 0.420 70 V N 6.104 126.051 119.914 0.055 0.000 2.513 70 V HA 0.476 4.595 4.120 -0.002 0.000 0.299 70 V C 0.158 176.267 176.094 0.026 0.000 1.035 70 V CA -0.680 61.642 62.300 0.035 0.000 0.889 70 V CB 1.724 33.561 31.823 0.023 0.000 0.988 70 V HN 0.652 8.842 8.190 -0.000 0.000 0.440 71 L N 4.087 125.322 121.223 0.020 0.000 2.360 71 L HA 0.661 5.000 4.340 -0.002 0.000 0.271 71 L C 0.084 176.961 176.870 0.012 0.000 1.057 71 L CA -0.605 54.245 54.840 0.016 0.000 0.803 71 L CB 1.380 43.449 42.059 0.015 0.000 1.207 71 L HN 0.581 8.811 8.230 -0.000 0.000 0.445 72 R N 2.110 122.617 120.500 0.011 0.000 2.480 72 R HA 0.679 5.018 4.340 -0.002 0.000 0.306 72 R C -1.836 174.469 176.300 0.008 0.000 0.958 72 R CA -0.562 55.543 56.100 0.008 0.000 0.861 72 R CB 1.072 31.377 30.300 0.009 0.000 1.171 72 R HN 0.435 8.705 8.270 -0.000 0.000 0.445 73 L N 4.297 125.523 121.223 0.006 0.000 2.491 73 L HA 0.457 4.796 4.340 -0.002 0.000 0.267 73 L C -0.291 176.582 176.870 0.005 0.000 0.971 73 L CA -0.374 54.469 54.840 0.006 0.000 0.857 73 L CB 1.849 43.911 42.059 0.006 0.000 1.226 73 L HN 0.542 8.772 8.230 -0.000 0.000 0.408 74 R N 2.114 122.616 120.500 0.004 0.000 2.458 74 R HA 0.382 4.720 4.340 -0.002 0.000 0.303 74 R C 1.170 177.472 176.300 0.003 0.000 1.013 74 R CA 1.044 57.146 56.100 0.004 0.000 1.026 74 R CB 0.230 30.532 30.300 0.004 0.000 0.948 74 R HN 0.942 9.212 8.270 -0.000 0.000 0.417 75 G N 1.890 110.691 108.800 0.003 0.000 2.225 75 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.254 75 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.254 75 G C 0.422 175.323 174.900 0.002 0.000 0.988 75 G CA -0.145 44.956 45.100 0.002 0.000 0.625 75 G HN 0.862 9.152 8.290 -0.000 0.000 0.527 76 G N 0.000 108.802 108.800 0.003 0.000 5.446 76 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 76 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 76 G CA 0.000 45.102 45.100 0.003 0.000 0.502 76 G HN 0.000 8.290 8.290 -0.000 0.000 0.925