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 2ktf_1_A 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 4.458 4.480 -0.037 0.000 0.000 1 M C 0.000 176.260 176.300 -0.067 0.000 0.000 1 M CA 0.000 55.270 55.300 -0.050 0.000 0.000 1 M CB 0.000 32.560 32.600 -0.067 0.000 0.000 2 Q N -0.070 119.665 119.800 -0.109 0.000 2.423 2 Q HA 1.082 5.544 4.340 -0.109 -0.187 0.278 2 Q C -1.825 173.964 176.000 -0.352 0.000 1.097 2 Q CA -1.396 54.316 55.803 -0.151 0.000 0.809 2 Q CB 4.281 32.987 28.738 -0.054 0.000 1.391 2 Q HN 0.110 8.307 8.270 -0.120 0.000 0.428 3 I N -7.017 113.320 120.570 -0.388 0.000 2.994 3 I HA 0.562 4.171 4.170 -1.071 -0.082 0.306 3 I C -2.343 173.526 176.117 -0.413 0.000 1.195 3 I CA -1.430 59.513 61.300 -0.595 0.000 1.001 3 I CB 4.423 42.230 38.000 -0.322 0.000 1.244 3 I HN 0.853 8.934 8.210 -0.216 0.000 0.437 4 F N 1.037 120.994 119.950 0.011 0.000 2.293 4 F HA 0.319 4.951 4.527 -0.001 -0.105 0.370 4 F C -0.688 175.116 175.800 0.006 0.000 1.090 4 F CA -2.902 55.102 58.000 0.007 0.000 1.133 4 F CB -0.241 38.765 39.000 0.011 0.000 1.360 4 F HN 0.823 8.676 8.300 -0.554 0.115 0.489 5 V N 5.466 125.458 119.914 0.130 0.000 2.356 5 V HA -0.031 4.263 4.120 0.075 -0.128 0.258 5 V C -0.869 175.247 176.094 0.036 0.000 1.065 5 V CA -0.234 62.107 62.300 0.069 0.000 0.935 5 V CB -0.275 31.571 31.823 0.039 0.000 1.061 5 V HN 1.148 9.312 8.190 0.130 0.103 0.484 6 K N 9.351 129.738 120.400 -0.022 0.000 2.383 6 K HA 0.225 4.685 4.320 -0.064 -0.179 0.286 6 K C -0.138 176.390 176.600 -0.119 0.000 1.051 6 K CA -0.168 56.047 56.287 -0.121 0.000 0.974 6 K CB 1.073 33.394 32.500 -0.298 0.000 0.968 6 K HN 0.745 8.884 8.250 -0.016 0.101 0.475 7 T N 3.724 118.239 114.554 -0.064 0.000 2.882 7 T HA 0.128 4.465 4.350 -0.023 0.000 0.287 7 T C 1.607 176.278 174.700 -0.048 0.000 1.014 7 T CA -1.347 60.730 62.100 -0.038 0.000 1.049 7 T CB 1.667 70.527 68.868 -0.013 0.000 1.001 7 T HN 0.663 8.757 8.240 -0.050 0.117 0.525 8 L N 1.028 122.245 121.223 -0.010 0.000 2.353 8 L HA -0.049 4.302 4.340 0.018 0.000 0.220 8 L C 1.593 178.464 176.870 0.001 0.000 1.133 8 L CA 2.278 57.125 54.840 0.010 0.000 0.798 8 L CB -1.117 40.961 42.059 0.032 0.000 0.922 8 L HN 0.405 8.638 8.230 0.005 0.000 0.445 9 T N -1.876 112.674 114.554 -0.007 0.000 3.113 9 T HA -0.024 4.326 4.350 -0.001 0.000 0.256 9 T C 0.411 175.103 174.700 -0.013 0.000 1.131 9 T CA 0.104 62.200 62.100 -0.006 0.000 1.074 9 T CB 0.677 69.542 68.868 -0.005 0.000 0.944 9 T HN -0.570 7.617 8.240 -0.010 0.048 0.516 10 G N 1.520 110.304 108.800 -0.026 0.000 2.207 10 G HA2 -0.338 3.595 3.960 -0.045 0.000 0.216 10 G HA3 -0.338 3.608 3.960 -0.024 0.000 0.216 10 G C -1.638 173.240 174.900 -0.035 0.000 1.053 10 G CA -0.111 44.969 45.100 -0.033 0.000 0.764 10 G HN -0.304 7.797 8.290 -0.034 0.169 0.495 11 K N -0.532 119.845 120.400 -0.038 0.000 2.221 11 K HA 0.348 4.650 4.320 -0.029 0.000 0.243 11 K C -1.860 174.718 176.600 -0.035 0.000 0.968 11 K CA -1.653 54.617 56.287 -0.030 0.000 0.846 11 K CB 2.193 34.683 32.500 -0.018 0.000 1.141 11 K HN -0.684 7.540 8.250 -0.044 0.000 0.434 12 T N 3.795 118.334 114.554 -0.024 0.000 2.906 12 T HA 0.246 4.784 4.350 0.002 -0.186 0.302 12 T C -1.281 173.435 174.700 0.025 0.000 1.002 12 T CA -0.220 61.878 62.100 -0.003 0.000 0.988 12 T CB 0.963 69.818 68.868 -0.022 0.000 0.972 12 T HN 0.113 8.337 8.240 -0.027 0.000 0.447 13 I N 7.374 127.972 120.570 0.048 0.000 2.307 13 I HA 0.292 4.491 4.170 0.048 0.000 0.289 13 I C -1.791 174.391 176.117 0.109 0.000 1.021 13 I CA -2.253 59.081 61.300 0.057 0.000 1.224 13 I CB 1.401 39.421 38.000 0.034 0.000 1.376 13 I HN 0.944 9.076 8.210 0.046 0.106 0.470 14 T N 11.039 125.679 114.554 0.145 0.000 2.907 14 T HA 0.452 5.176 4.350 0.281 -0.205 0.298 14 T C -0.507 174.249 174.700 0.094 0.000 1.017 14 T CA 0.527 62.754 62.100 0.211 0.000 1.118 14 T CB 0.652 69.695 68.868 0.290 0.000 0.948 14 T HN 0.313 8.617 8.240 0.107 0.000 0.531 15 L N 1.885 123.134 121.223 0.044 0.000 2.424 15 L HA 0.642 4.994 4.340 0.021 0.000 0.258 15 L C -2.149 174.708 176.870 -0.021 0.000 0.995 15 L CA -1.501 53.344 54.840 0.009 0.000 0.821 15 L CB 3.905 45.964 42.059 0.000 0.000 1.383 15 L HN 0.695 8.936 8.230 0.019 0.000 0.410 16 E N 1.057 121.248 120.200 -0.015 0.000 2.133 16 E HA 0.798 5.289 4.350 -0.041 -0.166 0.274 16 E C -0.591 175.991 176.600 -0.030 0.000 0.930 16 E CA -0.849 55.536 56.400 -0.025 0.000 0.770 16 E CB 1.129 30.824 29.700 -0.009 0.000 1.104 16 E HN 0.252 8.609 8.360 -0.005 0.000 0.403 17 V N 0.175 120.063 119.914 -0.044 0.000 3.065 17 V HA 0.418 4.519 4.120 -0.032 0.000 0.312 17 V C -1.975 174.091 176.094 -0.046 0.000 1.412 17 V CA -2.534 59.740 62.300 -0.043 0.000 1.039 17 V CB 2.949 34.740 31.823 -0.052 0.000 1.077 17 V HN 0.298 8.350 8.190 -0.056 0.104 0.473 18 E N -1.846 118.328 120.200 -0.044 0.000 2.277 18 E HA 0.408 4.732 4.350 -0.043 0.000 0.266 18 E C -1.650 174.919 176.600 -0.052 0.000 0.901 18 E CA -2.747 53.627 56.400 -0.043 0.000 0.782 18 E CB 1.258 30.939 29.700 -0.032 0.000 1.228 18 E HN 0.176 8.511 8.360 -0.042 0.000 0.424 19 P HA -0.210 4.166 4.420 -0.073 0.000 0.217 19 P C 0.143 177.414 177.300 -0.049 0.000 1.148 19 P CA 2.460 65.525 63.100 -0.058 0.000 0.828 19 P CB 0.240 31.909 31.700 -0.052 0.000 0.783 20 S N -7.862 107.814 115.700 -0.040 0.000 2.593 20 S HA -0.083 4.363 4.470 -0.039 0.000 0.217 20 S C -0.357 174.226 174.600 -0.028 0.000 0.966 20 S CA -0.705 57.474 58.200 -0.034 0.000 0.914 20 S CB -0.504 62.678 63.200 -0.030 0.000 0.776 20 S HN -0.265 7.982 8.310 -0.037 0.041 0.523 21 D N 3.378 123.761 120.400 -0.029 0.000 2.389 21 D HA -0.034 4.595 4.640 -0.018 0.000 0.247 21 D C -0.107 176.186 176.300 -0.012 0.000 1.128 21 D CA 0.643 54.630 54.000 -0.022 0.000 0.884 21 D CB 1.374 42.158 40.800 -0.026 0.000 1.194 21 D HN -0.396 7.753 8.370 -0.036 0.199 0.441 22 T N 1.616 116.168 114.554 -0.004 0.000 2.918 22 T HA 0.128 4.660 4.350 0.019 -0.171 0.302 22 T C 1.556 176.268 174.700 0.018 0.000 1.045 22 T CA -0.367 61.740 62.100 0.012 0.000 1.114 22 T CB 1.106 69.981 68.868 0.011 0.000 0.965 22 T HN -0.024 8.212 8.240 -0.006 0.000 0.540 23 I N 3.652 124.249 120.570 0.044 0.000 2.185 23 I HA -0.504 3.678 4.170 0.019 0.000 0.246 23 I C 1.661 177.790 176.117 0.021 0.000 1.088 23 I CA 1.444 62.766 61.300 0.038 0.000 1.347 23 I CB -2.085 35.958 38.000 0.072 0.000 1.041 23 I HN 0.873 9.011 8.210 0.071 0.115 0.415 24 E N -0.317 119.897 120.200 0.022 0.000 2.058 24 E HA -0.425 4.118 4.350 0.015 -0.184 0.194 24 E C 2.365 178.970 176.600 0.008 0.000 0.997 24 E CA 3.358 59.766 56.400 0.014 0.000 0.801 24 E CB -0.268 29.440 29.700 0.014 0.000 0.746 24 E HN -0.100 8.278 8.360 0.029 0.000 0.450 25 N N -1.022 117.681 118.700 0.005 0.000 2.300 25 N HA -0.156 4.584 4.740 0.001 0.000 0.179 25 N C 2.338 177.847 175.510 -0.003 0.000 1.016 25 N CA 2.461 55.511 53.050 -0.000 0.000 0.876 25 N CB -0.165 38.320 38.487 -0.003 0.000 0.979 25 N HN -0.759 7.538 8.380 0.006 0.086 0.432 26 V N 1.525 121.436 119.914 -0.005 0.000 2.261 26 V HA -0.579 3.533 4.120 -0.014 0.000 0.246 26 V C 1.963 178.055 176.094 -0.004 0.000 1.047 26 V CA 4.610 66.904 62.300 -0.010 0.000 1.015 26 V CB -0.569 31.244 31.823 -0.017 0.000 0.642 26 V HN 0.261 8.375 8.190 -0.002 0.075 0.446 27 K N -1.022 119.378 120.400 0.001 0.000 2.152 27 K HA -0.287 4.166 4.320 0.004 -0.130 0.206 27 K C 2.579 179.181 176.600 0.004 0.000 1.048 27 K CA 3.412 59.702 56.287 0.004 0.000 0.933 27 K CB -0.368 32.136 32.500 0.006 0.000 0.721 27 K HN 0.356 8.502 8.250 0.002 0.105 0.447 28 A N -0.794 122.028 122.820 0.003 0.000 1.969 28 A HA -0.263 4.059 4.320 0.004 0.000 0.218 28 A C 1.751 179.336 177.584 0.002 0.000 1.169 28 A CA 3.070 55.108 52.037 0.003 0.000 0.635 28 A CB -0.643 18.358 19.000 0.002 0.000 0.810 28 A HN -0.012 8.042 8.150 0.003 0.097 0.445 29 K N -1.269 119.132 120.400 0.001 0.000 2.148 29 K HA -0.265 4.056 4.320 0.002 0.000 0.204 29 K C 2.382 178.984 176.600 0.004 0.000 1.050 29 K CA 3.021 59.309 56.287 0.001 0.000 0.942 29 K CB -0.171 32.327 32.500 -0.002 0.000 0.724 29 K HN -0.486 7.662 8.250 -0.001 0.101 0.446 30 I N -0.109 120.464 120.570 0.005 0.000 2.286 30 I HA -0.395 3.780 4.170 0.009 0.000 0.248 30 I C 1.422 177.543 176.117 0.007 0.000 1.115 30 I CA 1.787 63.091 61.300 0.007 0.000 1.392 30 I CB -1.795 36.210 38.000 0.009 0.000 1.065 30 I HN -0.029 8.095 8.210 0.003 0.088 0.418 31 Q N 0.571 120.375 119.800 0.006 0.000 2.135 31 Q HA -0.437 4.088 4.340 0.006 -0.181 0.204 31 Q C 2.166 178.169 176.000 0.005 0.000 0.981 31 Q CA 3.851 59.657 55.803 0.005 0.000 0.856 31 Q CB -0.341 28.399 28.738 0.005 0.000 0.902 31 Q HN -0.022 8.178 8.270 0.005 0.073 0.425 32 D N -1.537 118.866 120.400 0.005 0.000 2.144 32 D HA -0.215 4.428 4.640 0.004 0.000 0.200 32 D C 2.073 178.377 176.300 0.006 0.000 0.978 32 D CA 2.708 56.711 54.000 0.005 0.000 0.833 32 D CB 0.079 40.882 40.800 0.004 0.000 0.961 32 D HN -0.531 7.738 8.370 0.004 0.104 0.470 33 K N -3.372 117.032 120.400 0.007 0.000 2.284 33 K HA 0.037 4.362 4.320 0.009 0.000 0.198 33 K C 1.362 177.967 176.600 0.008 0.000 1.048 33 K CA 1.722 58.014 56.287 0.009 0.000 0.987 33 K CB 1.189 33.697 32.500 0.012 0.000 0.800 33 K HN -0.334 7.824 8.250 0.007 0.096 0.486 34 E N -5.276 114.928 120.200 0.007 0.000 2.414 34 E HA 0.129 4.482 4.350 0.006 0.000 0.208 34 E C 0.454 177.058 176.600 0.005 0.000 0.820 34 E CA -0.122 56.281 56.400 0.006 0.000 1.143 34 E CB 2.517 32.221 29.700 0.007 0.000 1.150 34 E HN 0.235 8.491 8.360 0.007 0.109 0.540 35 G N -0.767 108.036 108.800 0.005 0.000 2.163 35 G HA2 -0.382 3.696 3.960 0.004 0.000 0.213 35 G HA3 -0.382 3.581 3.960 0.004 0.000 0.213 35 G C -0.654 174.249 174.900 0.005 0.000 0.991 35 G CA 0.098 45.201 45.100 0.005 0.000 0.653 35 G HN -0.447 7.743 8.290 0.006 0.104 0.518 36 I N 1.758 122.332 120.570 0.006 0.000 2.331 36 I HA 0.203 4.377 4.170 0.006 0.000 0.292 36 I C -2.052 174.069 176.117 0.006 0.000 0.998 36 I CA -3.272 58.032 61.300 0.006 0.000 1.267 36 I CB 0.858 38.863 38.000 0.007 0.000 1.386 36 I HN -0.586 7.628 8.210 0.006 0.000 0.476 37 P HA 0.187 4.610 4.420 0.005 0.000 0.271 37 P C -1.096 176.208 177.300 0.007 0.000 1.216 37 P CA -1.889 61.214 63.100 0.006 0.000 0.776 37 P CB -0.564 31.139 31.700 0.005 0.000 0.881 38 P HA -0.221 4.204 4.420 0.008 0.000 0.218 38 P C 1.321 178.626 177.300 0.009 0.000 1.149 38 P CA 2.632 65.736 63.100 0.008 0.000 0.817 38 P CB 0.189 31.893 31.700 0.008 0.000 0.785 39 D N -2.036 118.369 120.400 0.008 0.000 2.264 39 D HA -0.217 4.428 4.640 0.009 0.000 0.208 39 D C 0.649 176.954 176.300 0.008 0.000 0.966 39 D CA 2.917 56.922 54.000 0.008 0.000 0.864 39 D CB -0.347 40.457 40.800 0.007 0.000 0.933 39 D HN 0.406 8.767 8.370 0.007 0.013 0.499 40 Q N -3.010 116.795 119.800 0.008 0.000 2.319 40 Q HA 0.027 4.371 4.340 0.008 0.000 0.202 40 Q C -1.183 174.822 176.000 0.009 0.000 0.896 40 Q CA -0.117 55.690 55.803 0.008 0.000 0.942 40 Q CB 0.781 29.523 28.738 0.007 0.000 1.083 40 Q HN -0.546 7.574 8.270 0.008 0.155 0.510 41 Q N -0.311 119.495 119.800 0.010 0.000 2.337 41 Q HA 0.528 4.994 4.340 0.012 -0.119 0.266 41 Q C -1.918 174.088 176.000 0.011 0.000 1.023 41 Q CA -1.163 54.647 55.803 0.011 0.000 0.829 41 Q CB 3.367 32.111 28.738 0.010 0.000 1.306 41 Q HN -0.508 7.584 8.270 0.009 0.184 0.449 42 R N 2.439 122.947 120.500 0.013 0.000 2.873 42 R HA 0.303 4.647 4.340 0.007 0.000 0.264 42 R C -2.245 174.063 176.300 0.013 0.000 1.026 42 R CA -1.173 54.933 56.100 0.010 0.000 1.002 42 R CB 3.839 34.144 30.300 0.008 0.000 1.174 42 R HN 0.856 9.020 8.270 0.016 0.115 0.488 43 L N 1.092 122.315 121.223 0.000 0.000 2.381 43 L HA 0.765 5.303 4.340 0.028 -0.180 0.274 43 L C -1.683 175.173 176.870 -0.023 0.000 0.988 43 L CA -0.817 54.021 54.840 -0.002 0.000 0.824 43 L CB 3.649 45.693 42.059 -0.025 0.000 1.263 43 L HN 0.530 8.754 8.230 -0.010 0.000 0.410 44 I N 3.779 124.361 120.570 0.021 0.000 2.648 44 I HA 0.718 4.999 4.170 -0.055 -0.144 0.304 44 I C -2.082 174.092 176.117 0.096 0.000 1.009 44 I CA -1.253 60.047 61.300 -0.001 0.000 1.114 44 I CB 3.707 41.682 38.000 -0.043 0.000 1.293 44 I HN 0.823 9.077 8.210 0.074 0.000 0.449 45 F N 5.084 124.943 119.950 -0.151 0.000 2.573 45 F HA 0.423 4.936 4.527 -0.023 0.000 0.316 45 F C -1.454 174.286 175.800 -0.099 0.000 1.148 45 F CA -1.497 56.443 58.000 -0.100 0.000 0.940 45 F CB 3.335 42.250 39.000 -0.141 0.000 1.214 45 F HN 0.797 8.977 8.300 -0.005 0.117 0.448 46 A N 8.398 130.833 122.820 -0.642 0.000 2.783 46 A HA -0.341 3.696 4.320 -0.472 0.000 0.292 46 A C -0.005 177.362 177.584 -0.362 0.000 1.495 46 A CA 0.914 52.568 52.037 -0.639 0.000 0.787 46 A CB -1.975 16.387 19.000 -1.062 0.000 1.017 46 A HN 1.009 8.921 8.150 -0.397 0.000 0.516 47 G N -5.535 103.083 108.800 -0.303 0.000 2.182 47 G HA2 -0.389 3.432 3.960 -0.232 0.000 0.248 47 G HA3 -0.389 3.461 3.960 -0.183 0.000 0.248 47 G C -0.858 173.954 174.900 -0.148 0.000 1.042 47 G CA -0.082 44.890 45.100 -0.214 0.000 0.775 47 G HN 0.244 8.301 8.290 -0.359 0.017 0.501 48 K N -1.536 118.781 120.400 -0.138 0.000 2.512 48 K HA 0.225 4.510 4.320 -0.057 0.000 0.263 48 K C -2.842 173.709 176.600 -0.083 0.000 0.966 48 K CA -1.561 54.681 56.287 -0.076 0.000 0.851 48 K CB 2.873 35.352 32.500 -0.035 0.000 1.395 48 K HN -0.417 7.633 8.250 -0.171 0.097 0.440 49 Q N 2.942 122.701 119.800 -0.069 0.000 2.306 49 Q HA 0.585 5.008 4.340 -0.093 -0.139 0.265 49 Q C -1.250 174.662 176.000 -0.146 0.000 1.022 49 Q CA -1.130 54.622 55.803 -0.085 0.000 0.853 49 Q CB 2.974 31.690 28.738 -0.037 0.000 1.327 49 Q HN 0.224 8.474 8.270 -0.034 0.000 0.449 50 L N 2.354 123.450 121.223 -0.212 0.000 2.331 50 L HA 0.417 4.565 4.340 -0.320 0.000 0.268 50 L C -0.539 176.330 176.870 -0.003 0.000 1.015 50 L CA -1.622 53.046 54.840 -0.288 0.000 0.807 50 L CB 2.024 43.761 42.059 -0.535 0.000 1.293 50 L HN 0.686 8.825 8.230 -0.153 0.000 0.451 51 E N -1.673 118.614 120.200 0.145 0.000 2.277 51 E HA 0.200 4.588 4.350 0.063 0.000 0.266 51 E C -0.299 176.366 176.600 0.108 0.000 0.901 51 E CA -1.765 54.702 56.400 0.111 0.000 0.782 51 E CB 2.526 32.292 29.700 0.111 0.000 1.228 51 E HN -0.065 8.496 8.360 0.335 0.000 0.424 52 D N 1.989 122.427 120.400 0.064 0.000 2.182 52 D HA -0.245 4.476 4.640 0.045 -0.054 0.201 52 D C 1.384 177.713 176.300 0.049 0.000 0.986 52 D CA 3.720 57.749 54.000 0.048 0.000 0.847 52 D CB -0.095 40.723 40.800 0.030 0.000 0.942 52 D HN 0.504 8.904 8.370 0.051 0.000 0.467 53 G N -3.507 105.322 108.800 0.048 0.000 2.920 53 G HA2 -0.118 3.855 3.960 0.022 0.000 0.208 53 G HA3 -0.118 3.857 3.960 0.025 0.000 0.208 53 G C -0.531 174.386 174.900 0.029 0.000 1.159 53 G CA -0.220 44.899 45.100 0.031 0.000 0.784 53 G HN 0.261 8.562 8.290 0.052 0.021 0.535 54 R N -0.884 119.656 120.500 0.067 0.000 2.810 54 R HA 0.373 4.692 4.340 -0.036 0.000 0.245 54 R C -1.487 174.851 176.300 0.063 0.000 1.168 54 R CA -1.642 54.481 56.100 0.038 0.000 1.096 54 R CB 2.063 32.402 30.300 0.064 0.000 1.259 54 R HN -0.268 7.894 8.270 0.107 0.173 0.518 55 T N -4.302 110.253 114.554 0.003 0.000 2.887 55 T HA 0.621 5.136 4.350 0.042 -0.140 0.292 55 T C 0.786 175.520 174.700 0.057 0.000 1.087 55 T CA -2.227 59.884 62.100 0.018 0.000 1.009 55 T CB 3.405 72.252 68.868 -0.035 0.000 1.203 55 T HN -0.223 7.939 8.240 -0.131 0.000 0.518 56 L N -0.227 121.006 121.223 0.018 0.000 2.012 56 L HA -0.416 3.931 4.340 0.011 0.000 0.210 56 L C 2.194 179.033 176.870 -0.052 0.000 1.073 56 L CA 3.810 58.633 54.840 -0.028 0.000 0.748 56 L CB -0.520 41.481 42.059 -0.098 0.000 0.891 56 L HN 0.207 8.432 8.230 -0.008 0.000 0.431 57 S N -1.089 114.572 115.700 -0.065 0.000 2.400 57 S HA -0.319 4.114 4.470 -0.062 0.000 0.232 57 S C 2.379 176.916 174.600 -0.106 0.000 1.025 57 S CA 3.298 61.456 58.200 -0.071 0.000 0.993 57 S CB -0.289 62.873 63.200 -0.063 0.000 0.808 57 S HN 0.388 8.563 8.310 -0.058 0.100 0.478 58 D N 1.266 121.554 120.400 -0.186 0.000 2.218 58 D HA -0.185 4.310 4.640 -0.241 0.000 0.204 58 D C 0.763 176.789 176.300 -0.458 0.000 0.976 58 D CA 2.632 56.421 54.000 -0.351 0.000 0.853 58 D CB 0.241 40.740 40.800 -0.502 0.000 0.939 58 D HN -0.478 7.655 8.370 -0.156 0.144 0.481 59 Y N -4.650 115.628 120.300 -0.036 0.000 2.468 59 Y HA 0.124 4.716 4.550 0.070 0.000 0.268 59 Y C -0.916 174.991 175.900 0.011 0.000 1.177 59 Y CA -0.708 57.395 58.100 0.005 0.000 1.265 59 Y CB -0.112 38.325 38.460 -0.038 0.000 1.103 59 Y HN -0.733 7.332 8.280 -0.136 0.133 0.522 60 N N -2.332 116.396 118.700 0.046 0.000 2.753 60 N HA -0.390 4.423 4.740 -0.002 -0.075 0.251 60 N C -0.453 175.062 175.510 0.008 0.000 1.097 60 N CA 1.478 54.551 53.050 0.039 0.000 0.786 60 N CB -0.694 37.844 38.487 0.085 0.000 1.137 60 N HN -0.246 7.889 8.380 -0.025 0.229 0.566 61 I N -0.857 119.626 120.570 -0.145 0.000 2.752 61 I HA -0.310 3.716 4.170 -0.239 0.000 0.287 61 I C -1.181 174.854 176.117 -0.137 0.000 1.188 61 I CA 1.706 62.835 61.300 -0.285 0.000 1.427 61 I CB 0.153 37.816 38.000 -0.563 0.000 1.365 61 I HN -0.210 7.863 8.210 -0.145 0.050 0.585 62 Q N 4.627 124.366 119.800 -0.102 0.000 3.105 62 Q HA 0.313 4.607 4.340 -0.076 0.000 0.280 62 Q C -1.370 174.563 176.000 -0.112 0.000 1.042 62 Q CA -1.615 54.142 55.803 -0.076 0.000 0.857 62 Q CB 3.497 32.218 28.738 -0.029 0.000 1.468 62 Q HN -0.421 7.795 8.270 -0.090 0.000 0.494 63 K N -2.492 117.851 120.400 -0.096 0.000 2.234 63 K HA -0.149 4.195 4.320 -0.181 -0.132 0.251 63 K C 1.346 177.849 176.600 -0.162 0.000 1.011 63 K CA 0.864 57.072 56.287 -0.133 0.000 0.889 63 K CB 0.601 33.055 32.500 -0.077 0.000 1.011 63 K HN 0.029 8.240 8.250 -0.065 0.000 0.505 64 E N -3.271 116.756 120.200 -0.289 0.000 2.238 64 E HA -0.443 3.254 4.350 -1.088 0.000 0.219 64 E C -1.391 175.050 176.600 -0.265 0.000 1.275 64 E CA 1.098 57.279 56.400 -0.367 0.000 0.714 64 E CB -1.958 27.827 29.700 0.142 0.000 1.154 64 E HN 0.309 8.633 8.360 -0.330 -0.162 0.363 65 S N -1.588 113.843 115.700 -0.448 0.000 2.566 65 S HA 0.281 4.809 4.470 0.096 0.000 0.298 65 S C -1.230 173.325 174.600 -0.076 0.000 1.083 65 S CA -0.982 57.159 58.200 -0.099 0.000 0.978 65 S CB 4.227 67.393 63.200 -0.057 0.000 1.073 65 S HN -0.902 7.016 8.310 -0.657 -0.002 0.491 66 T N 4.471 119.156 114.554 0.217 0.000 2.867 66 T HA 0.621 5.324 4.350 0.251 -0.202 0.282 66 T C -0.812 174.084 174.700 0.328 0.000 1.000 66 T CA -0.189 62.082 62.100 0.285 0.000 1.042 66 T CB 1.508 70.569 68.868 0.322 0.000 0.973 66 T HN 0.193 8.609 8.240 0.294 0.000 0.465 67 L N 2.783 124.155 121.223 0.249 0.000 2.257 67 L HA 0.360 4.960 4.340 0.433 0.000 0.257 67 L C -2.204 174.818 176.870 0.252 0.000 1.033 67 L CA -1.239 53.762 54.840 0.269 0.000 0.835 67 L CB 5.088 47.210 42.059 0.105 0.000 1.398 67 L HN 0.867 9.097 8.230 0.183 0.110 0.429 68 H N -0.393 118.728 119.070 0.086 0.000 2.600 68 H HA 0.798 5.580 4.556 0.052 -0.194 0.357 68 H C -1.609 173.736 175.328 0.028 0.000 1.106 68 H CA -0.853 55.224 56.048 0.050 0.000 1.193 68 H CB 3.981 33.764 29.762 0.034 0.000 1.594 68 H HN 0.698 9.149 8.280 0.285 0.000 0.526 69 L N 4.662 125.948 121.223 0.105 0.000 2.325 69 L HA 0.688 5.206 4.340 0.060 -0.142 0.281 69 L C -2.681 174.225 176.870 0.059 0.000 1.004 69 L CA -1.941 52.937 54.840 0.062 0.000 0.823 69 L CB 2.711 44.788 42.059 0.030 0.000 1.236 69 L HN 0.551 8.808 8.230 0.046 0.000 0.415 70 V N 2.397 122.340 119.914 0.050 0.000 3.046 70 V HA 0.553 4.697 4.120 0.040 0.000 0.316 70 V C -2.054 174.055 176.094 0.025 0.000 1.104 70 V CA -3.093 59.230 62.300 0.039 0.000 1.006 70 V CB 3.246 35.093 31.823 0.039 0.000 1.058 70 V HN 0.693 8.908 8.190 0.042 0.000 0.440 71 L N 3.232 124.467 121.223 0.020 0.000 2.289 71 L HA 0.387 4.735 4.340 0.014 0.000 0.285 71 L C -0.267 176.611 176.870 0.013 0.000 1.049 71 L CA -0.448 54.401 54.840 0.014 0.000 0.804 71 L CB 1.128 43.195 42.059 0.012 0.000 1.195 71 L HN 0.263 8.506 8.230 0.022 0.000 0.428 72 R N 4.788 125.295 120.500 0.011 0.000 2.629 72 R HA 0.300 4.645 4.340 0.009 0.000 0.386 72 R C -0.142 176.163 176.300 0.008 0.000 1.071 72 R CA -0.451 55.654 56.100 0.009 0.000 1.104 72 R CB 0.342 30.647 30.300 0.009 0.000 1.370 72 R HN 0.711 8.988 8.270 0.011 0.000 0.574 73 L N -4.494 116.734 121.223 0.008 0.000 3.153 73 L HA -0.466 3.878 4.340 0.006 0.000 0.369 73 L C -0.232 176.641 176.870 0.006 0.000 3.110 73 L CA 2.688 57.532 54.840 0.007 0.000 2.423 73 L CB -1.598 40.465 42.059 0.006 0.000 2.474 73 L HN 0.363 8.532 8.230 0.008 0.066 0.797 74 R N -1.712 118.792 120.500 0.006 0.000 2.826 74 R HA 0.165 4.508 4.340 0.006 0.000 0.269 74 R C -1.918 174.386 176.300 0.007 0.000 1.031 74 R CA -0.786 55.318 56.100 0.006 0.000 0.900 74 R CB 1.989 32.292 30.300 0.005 0.000 1.318 74 R HN -0.231 7.975 8.270 0.007 0.068 0.447 75 G N -2.626 106.178 108.800 0.007 0.000 3.990 75 G HA2 0.217 4.182 3.960 0.007 0.000 0.204 75 G HA3 0.217 4.322 3.960 0.008 -0.140 0.204 75 G C -1.587 173.317 174.900 0.007 0.000 1.420 75 G CA 0.271 45.376 45.100 0.007 0.000 0.942 75 G HN -0.058 8.265 8.290 0.006 -0.029 0.606 76 G N 0.000 108.804 108.800 0.006 0.000 5.446 76 G HA2 0.000 nan 3.960 nan 0.000 0.244 76 G HA3 0.000 3.963 3.960 0.006 0.000 0.244 76 G CA 0.000 45.103 45.100 0.006 0.000 0.502 76 G HN 0.000 8.755 8.290 0.006 -0.461 0.925