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 1kc4_1_A DATA FIRST_RESID 1 DATA SEQUENCE IVcHTTATSP ISAVTcPPGE NLcYRKMWcD AFcSSRGKVV ELGcAATcPS DATA SEQUENCE KKPYEEVTcc STDKcNPHPK QRPG 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 I HA 0.000 4.159 4.170 -0.018 0.000 0.000 1 I C 0.000 176.098 176.117 -0.032 0.000 0.000 1 I CA 0.000 61.288 61.300 -0.020 0.000 0.000 1 I CB 0.000 37.992 38.000 -0.014 0.000 0.000 2 V N 5.749 125.639 119.914 -0.040 0.000 3.204 2 V HA 0.265 4.424 4.120 -0.061 -0.075 0.298 2 V C -2.876 173.177 176.094 -0.068 0.000 1.328 2 V CA -1.112 61.148 62.300 -0.066 0.000 1.035 2 V CB 4.071 35.835 31.823 -0.099 0.000 1.095 2 V HN 0.103 8.274 8.190 -0.031 0.000 0.442 3 c N 6.800 125.349 118.600 -0.086 0.000 2.620 3 c HA 0.526 5.075 4.570 -0.034 0.000 0.356 3 c C -0.121 173.926 174.090 -0.073 0.000 1.082 3 c CA -1.074 55.219 56.329 -0.060 0.000 1.293 3 c CB 0.592 43.079 42.510 -0.040 0.000 1.836 3 c HN 0.261 8.433 8.230 -0.097 0.000 0.453 4 H N 8.235 127.271 119.070 -0.057 0.000 2.994 4 H HA -0.158 4.439 4.556 -0.038 -0.064 0.374 4 H C 0.252 175.539 175.328 -0.069 0.000 1.305 4 H CA 1.920 57.936 56.048 -0.054 0.000 1.431 4 H CB 0.803 30.535 29.762 -0.049 0.000 1.399 4 H HN 0.180 8.722 8.280 0.075 -0.217 0.609 5 T N -1.921 112.687 114.554 0.091 0.000 2.640 5 T HA -0.213 4.136 4.350 -0.002 0.000 0.316 5 T C 0.417 175.106 174.700 -0.019 0.000 1.036 5 T CA 1.027 63.140 62.100 0.021 0.000 1.009 5 T CB 0.969 69.854 68.868 0.028 0.000 1.017 5 T HN -0.249 8.085 8.240 0.157 0.000 0.530 6 T N 0.250 114.785 114.554 -0.031 0.000 3.160 6 T HA -0.149 4.229 4.350 -0.128 -0.105 0.257 6 T C -1.316 173.359 174.700 -0.040 0.000 1.147 6 T CA 2.110 64.175 62.100 -0.057 0.000 1.064 6 T CB -0.172 68.689 68.868 -0.011 0.000 0.949 6 T HN 0.301 8.533 8.240 -0.013 0.000 0.526 7 A N -1.494 121.314 122.820 -0.020 0.000 3.091 7 A HA -0.270 4.046 4.320 -0.005 0.000 0.271 7 A C 0.893 178.473 177.584 -0.008 0.000 1.400 7 A CA 0.691 52.720 52.037 -0.013 0.000 0.757 7 A CB -1.858 17.129 19.000 -0.022 0.000 1.032 7 A HN -0.684 7.387 8.150 -0.008 0.075 0.519 8 T N -1.830 112.724 114.554 -0.001 0.000 2.720 8 T HA -0.273 4.082 4.350 0.007 0.000 0.268 8 T C 0.828 175.527 174.700 -0.002 0.000 1.037 8 T CA 2.837 64.939 62.100 0.003 0.000 1.144 8 T CB 0.266 69.139 68.868 0.007 0.000 0.864 8 T HN 0.322 8.563 8.240 0.001 0.000 0.444 9 S N -1.723 113.973 115.700 -0.006 0.000 5.984 9 S HA 0.034 4.493 4.470 -0.017 0.000 0.117 9 S C -2.248 172.343 174.600 -0.015 0.000 1.161 9 S CA 0.549 58.742 58.200 -0.012 0.000 1.393 9 S CB -0.516 62.679 63.200 -0.008 0.000 1.908 9 S HN -0.345 7.957 8.310 -0.003 0.005 0.533 10 P HA 0.240 4.652 4.420 -0.013 0.000 0.245 10 P C -1.362 175.940 177.300 0.003 0.000 1.740 10 P CA -0.695 62.402 63.100 -0.006 0.000 1.125 10 P CB -0.636 31.063 31.700 -0.002 0.000 1.747 11 I N 4.548 125.118 120.570 -0.000 0.000 2.907 11 I HA -0.247 3.943 4.170 0.034 0.000 0.285 11 I C 0.240 176.390 176.117 0.054 0.000 1.189 11 I CA 1.315 62.630 61.300 0.024 0.000 1.376 11 I CB -0.417 37.579 38.000 -0.007 0.000 1.420 11 I HN -0.145 8.055 8.210 -0.017 0.000 0.544 12 S N 7.708 123.450 115.700 0.070 0.000 2.524 12 S HA -0.021 4.482 4.470 0.056 0.000 0.222 12 S C -1.106 173.541 174.600 0.078 0.000 1.040 12 S CA -0.937 57.300 58.200 0.061 0.000 0.915 12 S CB 0.680 63.896 63.200 0.026 0.000 0.831 12 S HN 0.519 8.868 8.310 0.064 0.000 0.492 13 A N -0.524 122.366 122.820 0.118 0.000 2.435 13 A HA -0.236 4.199 4.320 0.054 -0.083 0.686 13 A C -1.611 175.916 177.584 -0.094 0.000 0.138 13 A CA 0.603 52.626 52.037 -0.023 0.000 0.025 13 A CB -0.968 17.846 19.000 -0.311 0.000 3.974 13 A HN -0.175 8.055 8.150 0.134 0.000 0.548 14 V N 1.082 120.936 119.914 -0.101 0.000 3.158 14 V HA 0.309 4.389 4.120 -0.066 0.000 0.315 14 V C 0.031 176.069 176.094 -0.094 0.000 1.148 14 V CA -2.839 59.416 62.300 -0.074 0.000 1.042 14 V CB 2.786 34.587 31.823 -0.038 0.000 1.101 14 V HN -0.278 7.787 8.190 -0.096 0.067 0.448 15 T N -0.117 114.399 114.554 -0.064 0.000 2.881 15 T HA 0.041 4.346 4.350 -0.075 0.000 0.278 15 T C -1.023 173.653 174.700 -0.041 0.000 0.982 15 T CA -0.019 62.046 62.100 -0.058 0.000 0.989 15 T CB 0.792 69.634 68.868 -0.043 0.000 1.058 15 T HN 0.102 8.313 8.240 -0.049 0.000 0.529 16 c N 4.302 122.882 118.600 -0.034 0.000 3.079 16 c HA 0.352 4.913 4.570 -0.015 0.000 0.246 16 c C -2.495 171.587 174.090 -0.014 0.000 1.025 16 c CA -1.827 54.490 56.329 -0.020 0.000 1.081 16 c CB -1.210 41.288 42.510 -0.020 0.000 1.757 16 c HN 0.351 8.559 8.230 -0.038 0.000 0.646 17 P HA 0.418 4.833 4.420 -0.008 0.000 0.239 17 P C -2.085 175.213 177.300 -0.003 0.000 1.880 17 P CA -0.351 62.744 63.100 -0.008 0.000 1.088 17 P CB -0.993 30.700 31.700 -0.012 0.000 1.721 18 P HA 0.209 4.630 4.420 0.002 0.000 0.263 18 P C 0.320 177.623 177.300 0.005 0.000 1.448 18 P CA -0.685 62.418 63.100 0.004 0.000 0.983 18 P CB 0.618 32.322 31.700 0.007 0.000 1.481 19 G N 1.677 110.480 108.800 0.004 0.000 4.391 19 G HA2 -0.328 3.634 3.960 0.003 0.000 0.210 19 G HA3 -0.328 3.635 3.960 0.005 0.000 0.210 19 G C -1.009 173.895 174.900 0.007 0.000 1.547 19 G CA 0.063 45.166 45.100 0.005 0.000 1.103 19 G HN 0.361 8.564 8.290 0.002 0.087 0.637 20 E N 4.630 124.836 120.200 0.011 0.000 2.063 20 E HA 0.136 4.494 4.350 0.014 0.000 0.265 20 E C -2.143 174.470 176.600 0.022 0.000 0.919 20 E CA -0.571 55.838 56.400 0.016 0.000 0.756 20 E CB 0.443 30.152 29.700 0.016 0.000 1.120 20 E HN -0.184 8.142 8.360 0.011 0.040 0.414 21 N N 2.412 121.126 118.700 0.022 0.000 2.732 21 N HA 0.147 4.991 4.740 0.042 -0.078 0.230 21 N C -0.649 174.876 175.510 0.025 0.000 1.487 21 N CA -0.216 52.850 53.050 0.028 0.000 0.765 21 N CB 1.505 40.002 38.487 0.018 0.000 1.384 21 N HN 0.003 8.393 8.380 0.018 0.000 0.530 22 L N -3.751 117.495 121.223 0.037 0.000 2.416 22 L HA 0.051 4.402 4.340 0.018 0.000 0.212 22 L C -0.700 176.185 176.870 0.025 0.000 1.200 22 L CA 0.011 54.871 54.840 0.032 0.000 0.841 22 L CB 0.374 42.459 42.059 0.043 0.000 1.299 22 L HN 0.176 8.433 8.230 0.046 0.000 0.538 23 c N -1.726 116.878 118.600 0.007 0.000 2.291 23 c HA 0.659 5.373 4.570 -0.119 -0.215 0.322 23 c C 0.335 174.404 174.090 -0.036 0.000 1.205 23 c CA -0.824 55.469 56.329 -0.060 0.000 1.495 23 c CB -1.309 41.168 42.510 -0.055 0.000 2.127 23 c HN -0.312 7.818 8.230 0.016 0.109 0.452 24 Y N 2.954 123.252 120.300 -0.003 0.000 2.334 24 Y HA 0.381 4.988 4.550 -0.014 -0.065 0.325 24 Y C -1.555 174.328 175.900 -0.029 0.000 1.308 24 Y CA -3.312 54.781 58.100 -0.011 0.000 1.389 24 Y CB 1.792 40.252 38.460 0.001 0.000 1.328 24 Y HN -0.301 7.822 8.280 -0.262 0.000 0.532 25 R N -0.244 120.420 120.500 0.273 0.000 2.500 25 R HA 0.260 4.609 4.340 0.015 0.000 0.299 25 R C -1.084 175.310 176.300 0.157 0.000 1.038 25 R CA -0.896 55.270 56.100 0.110 0.000 0.903 25 R CB 2.428 32.706 30.300 -0.038 0.000 1.177 25 R HN -0.049 8.488 8.270 0.298 -0.088 0.455 26 K N 9.089 129.581 120.400 0.153 0.000 2.219 26 K HA 0.086 4.617 4.320 0.106 -0.147 0.280 26 K C -1.665 174.738 176.600 -0.329 0.000 1.104 26 K CA 0.426 56.725 56.287 0.021 0.000 0.925 26 K CB 0.305 32.858 32.500 0.089 0.000 1.261 26 K HN -0.015 8.337 8.250 0.169 0.000 0.445 27 M N 3.506 122.949 119.600 -0.262 0.000 2.619 27 M HA 0.386 4.438 4.480 -0.813 -0.060 0.297 27 M C -1.788 174.524 176.300 0.020 0.000 1.229 27 M CA -1.960 53.098 55.300 -0.404 0.000 0.860 27 M CB 3.589 36.090 32.600 -0.166 0.000 1.741 27 M HN -0.694 7.587 8.290 -0.015 0.000 0.462 28 W N 0.229 121.548 121.300 0.032 0.000 2.792 28 W HA 0.061 4.741 4.660 0.034 0.000 0.262 28 W C -0.032 176.507 176.519 0.034 0.000 1.212 28 W CA 0.635 57.998 57.345 0.030 0.000 1.433 28 W CB 1.258 30.729 29.460 0.018 0.000 1.004 28 W HN 0.291 8.289 8.180 -0.303 0.000 0.608 29 c N -3.177 115.547 118.600 0.207 0.000 3.108 29 c HA 0.158 4.821 4.570 0.155 0.000 0.459 29 c C -0.954 173.185 174.090 0.083 0.000 1.439 29 c CA 0.436 56.847 56.329 0.137 0.000 2.376 29 c CB 0.772 43.350 42.510 0.114 0.000 2.844 29 c HN -0.503 7.799 8.230 0.120 0.000 0.516 30 D N -0.518 119.908 120.400 0.044 0.000 10.877 30 D HA -0.309 4.347 4.640 0.027 0.000 0.348 30 D C -1.616 174.728 176.300 0.072 0.000 3.124 30 D CA 1.119 55.142 54.000 0.038 0.000 2.670 30 D CB 0.261 41.071 40.800 0.017 0.000 1.183 30 D HN -0.130 8.256 8.370 0.027 0.000 0.937 31 A N 1.884 124.760 122.820 0.093 0.000 2.753 31 A HA -0.251 4.149 4.320 0.134 0.000 0.285 31 A C -1.355 176.366 177.584 0.229 0.000 1.405 31 A CA 0.385 52.503 52.037 0.136 0.000 0.727 31 A CB -0.780 18.286 19.000 0.110 0.000 1.101 31 A HN 0.223 8.427 8.150 0.090 0.000 0.412 32 F N -1.115 118.851 119.950 0.026 0.000 2.259 32 F HA -0.463 4.074 4.527 0.018 0.000 0.309 32 F C -1.413 174.404 175.800 0.029 0.000 1.079 32 F CA 0.102 58.115 58.000 0.022 0.000 1.099 32 F CB -0.227 38.784 39.000 0.018 0.000 1.521 32 F HN -0.302 8.117 8.300 0.197 0.000 0.783 33 c N 5.968 124.370 118.600 -0.331 0.000 3.489 33 c HA 0.154 4.525 4.570 -0.332 0.000 0.264 33 c C -0.537 173.383 174.090 -0.283 0.000 2.026 33 c CA -0.667 55.497 56.329 -0.274 0.000 1.705 33 c CB -0.566 41.910 42.510 -0.058 0.000 3.389 33 c HN 0.494 8.570 8.230 -0.256 0.000 0.459 34 S N -0.739 114.719 115.700 -0.404 0.000 7.064 34 S HA 0.041 4.372 4.470 -0.232 0.000 0.075 34 S C -0.635 173.830 174.600 -0.226 0.000 1.503 34 S CA 0.485 58.537 58.200 -0.247 0.000 0.965 34 S CB 0.206 63.337 63.200 -0.115 0.000 1.243 34 S HN -0.341 7.608 8.310 -0.602 0.000 0.551 35 S N 0.916 116.541 115.700 -0.126 0.000 3.770 35 S HA 0.239 4.673 4.470 -0.059 0.000 0.238 35 S C 0.307 174.885 174.600 -0.037 0.000 1.143 35 S CA 0.916 59.077 58.200 -0.065 0.000 0.869 35 S CB 0.756 63.932 63.200 -0.039 0.000 1.057 35 S HN 0.155 8.402 8.310 -0.104 0.000 0.507 36 R N 3.629 124.104 120.500 -0.042 0.000 4.394 36 R HA 0.094 4.413 4.340 -0.034 0.000 0.257 36 R C -0.026 176.250 176.300 -0.041 0.000 1.727 36 R CA -2.186 53.890 56.100 -0.040 0.000 1.497 36 R CB -1.961 28.313 30.300 -0.043 0.000 1.406 36 R HN 0.312 8.554 8.270 -0.047 0.000 0.745 37 G N 1.568 110.352 108.800 -0.026 0.000 3.099 37 G HA2 -0.549 3.424 3.960 0.022 0.000 0.331 37 G HA3 -0.549 3.422 3.960 0.018 0.000 0.331 37 G C -0.985 173.895 174.900 -0.034 0.000 1.216 37 G CA 1.264 46.362 45.100 -0.004 0.000 0.977 37 G HN -0.119 8.056 8.290 -0.021 0.102 0.600 38 K N -1.097 119.284 120.400 -0.032 0.000 2.658 38 K HA 0.139 4.413 4.320 -0.077 0.000 0.293 38 K C -1.758 174.752 176.600 -0.149 0.000 1.026 38 K CA -1.330 54.910 56.287 -0.078 0.000 0.871 38 K CB 3.653 36.117 32.500 -0.060 0.000 1.524 38 K HN -0.472 7.773 8.250 -0.008 0.000 0.400 39 V N 0.109 119.836 119.914 -0.312 0.000 2.752 39 V HA -0.135 3.778 4.120 -0.345 0.000 0.306 39 V C -0.845 174.989 176.094 -0.432 0.000 1.099 39 V CA 0.860 62.849 62.300 -0.518 0.000 1.240 39 V CB 0.508 31.563 31.823 -1.279 0.000 0.887 39 V HN 0.252 8.259 8.190 -0.305 0.000 0.499 40 V N 2.521 122.261 119.914 -0.290 0.000 4.346 40 V HA 0.109 4.150 4.120 -0.242 -0.067 0.603 40 V C -1.229 174.791 176.094 -0.123 0.000 1.862 40 V CA -1.028 61.158 62.300 -0.190 0.000 2.819 40 V CB 0.175 31.945 31.823 -0.088 0.000 0.917 40 V HN -0.047 7.994 8.190 -0.248 0.000 0.608 41 E N 3.223 123.344 120.200 -0.131 0.000 1.909 41 E HA -0.113 4.282 4.350 -0.042 -0.071 0.253 41 E C -0.324 176.266 176.600 -0.016 0.000 1.268 41 E CA -0.003 56.374 56.400 -0.039 0.000 0.999 41 E CB -0.885 28.823 29.700 0.014 0.000 1.072 41 E HN -0.281 7.940 8.360 -0.231 0.000 0.428 42 L N 2.359 123.513 121.223 -0.116 0.000 2.435 42 L HA 0.044 4.352 4.340 -0.335 -0.169 0.258 42 L C 1.081 177.628 176.870 -0.539 0.000 1.257 42 L CA 0.763 55.426 54.840 -0.294 0.000 0.823 42 L CB 0.175 42.112 42.059 -0.204 0.000 1.111 42 L HN -0.005 8.158 8.230 -0.087 0.015 0.543 43 G N -4.854 103.397 108.800 -0.915 0.000 2.321 43 G HA2 -0.004 3.736 3.960 -0.366 0.000 0.296 43 G HA3 -0.004 3.232 3.960 -1.206 0.000 0.296 43 G C -3.037 171.473 174.900 -0.651 0.000 1.287 43 G CA 0.251 44.828 45.100 -0.872 0.000 0.846 43 G HN -0.453 7.360 8.290 -0.794 0.000 0.508 44 c N 1.157 119.641 118.600 -0.194 0.000 2.397 44 c HA 0.929 5.698 4.570 -0.050 -0.229 0.325 44 c C -1.190 173.008 174.090 0.181 0.000 1.201 44 c CA -1.803 54.523 56.329 -0.006 0.000 1.377 44 c CB 0.074 42.580 42.510 -0.008 0.000 2.038 44 c HN 0.233 8.443 8.230 -0.033 0.000 0.457 45 A N 5.533 128.480 122.820 0.210 0.000 2.423 45 A HA 0.265 4.678 4.320 0.154 0.000 0.304 45 A C -2.259 175.383 177.584 0.096 0.000 1.104 45 A CA -1.093 51.052 52.037 0.181 0.000 0.757 45 A CB 3.466 22.598 19.000 0.220 0.000 1.313 45 A HN 0.463 8.713 8.150 0.167 0.000 0.423 46 A N -2.527 120.332 122.820 0.064 0.000 2.275 46 A HA 0.076 4.510 4.320 0.039 -0.091 0.212 46 A C -0.772 176.832 177.584 0.034 0.000 1.201 46 A CA 0.548 52.609 52.037 0.041 0.000 0.843 46 A CB 0.057 19.076 19.000 0.030 0.000 0.873 46 A HN 0.311 8.498 8.150 0.061 0.000 0.492 47 T N -4.647 109.930 114.554 0.038 0.000 2.893 47 T HA 0.136 4.500 4.350 0.022 0.000 0.293 47 T C -1.070 173.650 174.700 0.033 0.000 1.027 47 T CA -1.207 60.909 62.100 0.027 0.000 0.988 47 T CB 1.744 70.621 68.868 0.015 0.000 1.043 47 T HN -0.597 7.611 8.240 0.051 0.063 0.461 48 c N 4.866 123.481 118.600 0.025 0.000 2.683 48 c HA 0.381 4.974 4.570 0.037 0.000 0.371 48 c C -0.826 173.273 174.090 0.015 0.000 1.330 48 c CA -3.002 53.343 56.329 0.026 0.000 1.664 48 c CB -1.863 40.661 42.510 0.023 0.000 2.051 48 c HN 0.458 8.700 8.230 0.019 0.000 0.544 49 P HA -0.017 4.403 4.420 0.000 0.000 0.277 49 P C -1.747 175.553 177.300 -0.000 0.000 1.269 49 P CA 0.393 63.494 63.100 0.002 0.000 0.840 49 P CB 0.642 32.340 31.700 -0.003 0.000 1.156 50 S N -2.562 113.133 115.700 -0.007 0.000 2.602 50 S HA 0.038 4.500 4.470 -0.014 0.000 0.301 50 S C -1.883 172.703 174.600 -0.023 0.000 1.091 50 S CA -0.149 58.043 58.200 -0.014 0.000 0.895 50 S CB 0.583 63.776 63.200 -0.012 0.000 1.090 50 S HN -0.147 8.158 8.310 -0.008 0.000 0.449 51 K N 4.205 124.583 120.400 -0.036 0.000 2.743 51 K HA 0.150 4.442 4.320 -0.047 0.000 0.293 51 K C -1.740 174.804 176.600 -0.092 0.000 0.874 51 K CA -0.532 55.725 56.287 -0.050 0.000 0.675 51 K CB 0.843 33.322 32.500 -0.034 0.000 1.317 51 K HN -0.066 8.160 8.250 -0.039 0.000 0.354 52 K N 0.966 121.294 120.400 -0.120 0.000 2.385 52 K HA 0.295 4.428 4.320 -0.312 0.000 0.229 52 K C -0.953 175.520 176.600 -0.211 0.000 1.089 52 K CA -1.975 54.156 56.287 -0.259 0.000 1.060 52 K CB 0.453 32.772 32.500 -0.302 0.000 1.698 52 K HN 0.150 8.351 8.250 -0.081 0.000 0.469 53 P HA -0.179 4.257 4.420 0.026 0.000 0.216 53 P C -0.415 176.949 177.300 0.107 0.000 1.153 53 P CA 1.178 64.277 63.100 -0.002 0.000 0.848 53 P CB 0.313 32.026 31.700 0.021 0.000 0.787 54 Y N -5.721 114.604 120.300 0.041 0.000 4.916 54 Y HA -0.406 4.170 4.550 0.044 0.000 0.247 54 Y C -1.698 174.244 175.900 0.070 0.000 0.962 54 Y CA 0.690 58.817 58.100 0.045 0.000 1.933 54 Y CB -0.795 37.682 38.460 0.028 0.000 1.451 54 Y HN 0.087 8.286 8.280 -0.136 0.000 0.539 55 E N -6.919 113.411 120.200 0.216 0.000 2.678 55 E HA 0.048 4.556 4.350 0.264 0.000 0.236 55 E C -2.100 174.634 176.600 0.223 0.000 1.190 55 E CA -0.006 56.539 56.400 0.242 0.000 0.507 55 E CB -0.032 29.807 29.700 0.232 0.000 0.976 55 E HN -0.492 7.841 8.360 0.163 0.125 0.456 56 E N 1.325 121.655 120.200 0.215 0.000 1.933 56 E HA 0.180 4.669 4.350 0.232 0.000 0.195 56 E C -2.032 174.660 176.600 0.154 0.000 1.449 56 E CA -1.059 55.448 56.400 0.179 0.000 0.963 56 E CB 2.565 32.317 29.700 0.087 0.000 1.872 56 E HN -0.084 8.392 8.360 0.193 0.000 0.557 57 V N 0.858 120.818 119.914 0.076 0.000 2.364 57 V HA 0.135 4.509 4.120 0.107 -0.190 0.272 57 V C 0.230 176.360 176.094 0.061 0.000 1.036 57 V CA -0.734 61.596 62.300 0.049 0.000 0.880 57 V CB 0.051 31.804 31.823 -0.118 0.000 0.991 57 V HN 0.231 8.448 8.190 0.046 0.000 0.460 58 T N 6.997 121.609 114.554 0.096 0.000 2.770 58 T HA 0.186 4.562 4.350 0.043 0.000 0.281 58 T C -1.242 173.517 174.700 0.099 0.000 0.981 58 T CA -0.285 61.856 62.100 0.068 0.000 0.955 58 T CB 1.420 70.311 68.868 0.039 0.000 1.060 58 T HN -0.058 8.256 8.240 0.122 0.000 0.531 59 c N -4.293 114.344 118.600 0.062 0.000 3.241 59 c HA 0.320 4.955 4.570 0.108 0.000 0.312 59 c C -2.186 171.926 174.090 0.035 0.000 1.350 59 c CA -1.594 54.777 56.329 0.069 0.000 1.415 59 c CB 2.247 44.793 42.510 0.060 0.000 1.770 59 c HN 0.266 8.518 8.230 0.036 0.000 0.466 60 c N 4.308 122.927 118.600 0.033 0.000 3.089 60 c HA 0.131 4.709 4.570 0.014 0.000 0.383 60 c C -0.979 173.121 174.090 0.016 0.000 1.087 60 c CA -0.068 56.271 56.329 0.017 0.000 1.319 60 c CB -0.553 41.960 42.510 0.005 0.000 1.684 60 c HN 0.318 8.576 8.230 0.046 0.000 0.490 61 S N 7.179 122.889 115.700 0.016 0.000 2.207 61 S HA 0.021 4.501 4.470 0.016 0.000 0.226 61 S C 0.337 174.942 174.600 0.009 0.000 1.286 61 S CA 0.539 58.747 58.200 0.014 0.000 1.004 61 S CB 1.457 64.666 63.200 0.014 0.000 0.907 61 S HN 0.490 8.810 8.310 0.016 0.000 0.443 62 T N -0.607 113.950 114.554 0.006 0.000 13.915 62 T HA -0.390 3.962 4.350 0.003 0.000 0.419 62 T C -1.878 172.822 174.700 0.000 0.000 1.442 62 T CA 2.910 65.012 62.100 0.004 0.000 2.341 62 T CB -0.207 68.664 68.868 0.005 0.000 2.771 62 T HN 0.351 8.595 8.240 0.007 0.000 0.389 63 D N -0.863 119.538 120.400 0.002 0.000 2.706 63 D HA -0.049 4.764 4.640 -0.010 -0.179 0.229 63 D C -1.295 175.009 176.300 0.007 0.000 1.145 63 D CA -0.140 53.857 54.000 -0.004 0.000 0.746 63 D CB 1.587 42.380 40.800 -0.011 0.000 2.093 63 D HN -0.448 7.926 8.370 0.006 0.000 0.473 64 K N -0.763 119.639 120.400 0.003 0.000 3.311 64 K HA -0.495 3.872 4.320 0.078 0.000 0.270 64 K C -1.044 175.622 176.600 0.110 0.000 0.927 64 K CA 1.200 57.522 56.287 0.058 0.000 0.706 64 K CB -1.615 30.895 32.500 0.016 0.000 1.418 64 K HN 0.604 8.705 8.250 -0.021 0.136 0.459 65 c N -0.152 118.493 118.600 0.074 0.000 2.754 65 c HA 0.054 4.644 4.570 0.035 0.000 0.276 65 c C -1.057 173.040 174.090 0.012 0.000 1.264 65 c CA -1.191 55.160 56.329 0.037 0.000 1.700 65 c CB -1.456 41.062 42.510 0.013 0.000 1.885 65 c HN 0.123 8.387 8.230 0.058 0.000 0.607 66 N N -0.732 117.997 118.700 0.047 0.000 2.351 66 N HA 0.237 4.910 4.740 -0.112 0.000 0.254 66 N C -1.250 174.112 175.510 -0.246 0.000 1.241 66 N CA -1.568 51.441 53.050 -0.068 0.000 0.883 66 N CB -1.836 36.610 38.487 -0.068 0.000 1.202 66 N HN -0.049 8.364 8.380 0.169 0.069 0.512 67 P HA -0.228 2.867 4.420 -2.208 0.000 0.211 67 P C -0.699 176.394 177.300 -0.345 0.000 1.181 67 P CA 2.211 64.862 63.100 -0.747 0.000 0.929 67 P CB 0.308 31.903 31.700 -0.176 0.000 0.789 68 H N -6.964 111.962 119.070 -0.239 0.000 4.661 68 H HA -0.086 4.398 4.556 -0.119 0.000 0.081 68 H C -1.821 173.443 175.328 -0.106 0.000 0.620 68 H CA 0.609 56.564 56.048 -0.156 0.000 0.943 68 H CB -1.840 27.822 29.762 -0.167 0.000 0.411 68 H HN 0.117 8.341 8.280 -0.092 0.000 0.804 69 P HA 0.248 4.655 4.420 -0.021 0.000 0.226 69 P C -0.880 176.419 177.300 -0.002 0.000 1.832 69 P CA -0.567 62.522 63.100 -0.019 0.000 1.092 69 P CB -0.918 30.746 31.700 -0.061 0.000 1.873 70 K N 1.517 121.927 120.400 0.016 0.000 2.811 70 K HA 0.125 4.452 4.320 0.011 0.000 0.217 70 K C -0.091 176.515 176.600 0.010 0.000 1.115 70 K CA -0.899 55.396 56.287 0.013 0.000 1.179 70 K CB 0.184 32.693 32.500 0.015 0.000 0.994 70 K HN -0.107 8.129 8.250 0.034 0.034 0.464 71 Q N 0.260 120.062 119.800 0.004 0.000 2.295 71 Q HA 0.069 4.411 4.340 0.004 0.000 0.259 71 Q C -0.350 175.651 176.000 0.001 0.000 0.976 71 Q CA -0.057 55.747 55.803 0.002 0.000 0.923 71 Q CB 0.517 29.253 28.738 -0.004 0.000 1.185 71 Q HN -0.224 7.954 8.270 0.000 0.092 0.410 72 R N 5.726 126.227 120.500 0.002 0.000 2.474 72 R HA 0.387 4.729 4.340 0.002 0.000 0.295 72 R C -1.685 174.615 176.300 0.000 0.000 0.980 72 R CA -2.467 53.634 56.100 0.002 0.000 0.934 72 R CB 0.510 30.812 30.300 0.003 0.000 1.101 72 R HN 0.170 8.442 8.270 0.003 0.000 0.469 73 P HA 0.078 4.497 4.420 -0.002 0.000 0.261 73 P C -1.174 176.126 177.300 -0.001 0.000 1.183 73 P CA 1.075 64.174 63.100 -0.001 0.000 0.761 73 P CB 0.729 32.428 31.700 -0.001 0.000 0.785 74 G N 0.000 108.799 108.800 -0.002 0.000 0.000 74 G HA2 0.000 nan 3.960 nan 0.000 0.000 74 G HA3 0.000 3.959 3.960 -0.002 0.000 0.000 74 G CA 0.000 45.099 45.100 -0.002 0.000 0.000 74 G HN 0.000 8.288 8.290 -0.003 0.000 0.000