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 1g6j_25_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 4.505 4.480 0.042 0.000 0.000 1 M C 0.000 176.337 176.300 0.061 0.000 0.000 1 M CA 0.000 55.329 55.300 0.048 0.000 0.000 1 M CB 0.000 32.632 32.600 0.053 0.000 0.000 2 Q N 0.358 120.209 119.800 0.085 0.000 2.260 2 Q HA 0.525 5.039 4.340 0.066 -0.134 0.242 2 Q C -0.804 175.302 176.000 0.178 0.000 0.932 2 Q CA -0.183 55.686 55.803 0.110 0.000 0.891 2 Q CB 2.078 30.897 28.738 0.135 0.000 1.222 2 Q HN 0.094 8.417 8.270 0.088 0.000 0.453 3 I N -3.534 117.142 120.570 0.176 0.000 2.994 3 I HA 0.351 4.809 4.170 0.342 -0.083 0.306 3 I C -2.654 173.624 176.117 0.268 0.000 1.195 3 I CA -1.436 60.020 61.300 0.260 0.000 1.001 3 I CB 4.249 42.350 38.000 0.169 0.000 1.244 3 I HN 0.539 8.796 8.210 0.078 0.000 0.437 4 F N 2.137 122.073 119.950 -0.023 0.000 2.382 4 F HA 0.487 5.119 4.527 -0.033 -0.125 0.361 4 F C -1.171 174.576 175.800 -0.088 0.000 1.109 4 F CA -1.877 56.094 58.000 -0.048 0.000 1.031 4 F CB 1.624 40.591 39.000 -0.055 0.000 1.234 4 F HN 0.680 9.116 8.300 0.412 0.112 0.445 5 V N 4.481 124.400 119.914 0.009 0.000 2.716 5 V HA 0.660 4.848 4.120 -0.081 -0.116 0.304 5 V C -1.528 174.545 176.094 -0.035 0.000 1.053 5 V CA -2.591 59.687 62.300 -0.037 0.000 0.984 5 V CB 3.520 35.326 31.823 -0.029 0.000 1.021 5 V HN 0.909 9.067 8.190 -0.054 0.000 0.467 6 K N 5.984 126.353 120.400 -0.051 0.000 2.156 6 K HA 0.700 5.159 4.320 0.002 -0.138 0.254 6 K C -0.295 176.317 176.600 0.021 0.000 0.950 6 K CA -1.699 54.585 56.287 -0.005 0.000 0.849 6 K CB 3.233 35.741 32.500 0.014 0.000 1.100 6 K HN 0.881 8.973 8.250 -0.095 0.101 0.434 7 T N 0.343 114.909 114.554 0.021 0.000 2.944 7 T HA 0.452 4.814 4.350 0.020 0.000 0.284 7 T C 1.634 176.351 174.700 0.028 0.000 1.010 7 T CA -2.247 59.865 62.100 0.020 0.000 1.025 7 T CB 1.978 70.850 68.868 0.007 0.000 1.079 7 T HN 0.594 8.845 8.240 0.019 0.000 0.516 8 L N 1.638 122.874 121.223 0.021 0.000 2.549 8 L HA -0.020 4.333 4.340 0.022 0.000 0.229 8 L C 0.267 177.145 176.870 0.013 0.000 1.158 8 L CA 2.110 56.961 54.840 0.018 0.000 0.842 8 L CB 0.142 42.209 42.059 0.012 0.000 0.952 8 L HN 0.691 8.931 8.230 0.017 0.000 0.452 9 T N -0.919 113.642 114.554 0.012 0.000 3.060 9 T HA 0.039 4.394 4.350 0.007 0.000 0.249 9 T C 0.104 174.811 174.700 0.012 0.000 1.079 9 T CA 0.196 62.302 62.100 0.009 0.000 1.013 9 T CB 0.463 69.335 68.868 0.006 0.000 0.975 9 T HN -0.621 7.549 8.240 0.013 0.078 0.518 10 G N 0.702 109.513 108.800 0.018 0.000 2.195 10 G HA2 -0.451 3.527 3.960 0.031 0.000 0.246 10 G HA3 -0.451 3.520 3.960 0.018 0.000 0.246 10 G C -0.761 174.151 174.900 0.020 0.000 0.984 10 G CA 0.005 45.118 45.100 0.022 0.000 0.633 10 G HN -0.135 7.979 8.290 0.022 0.190 0.525 11 K N 1.330 121.739 120.400 0.014 0.000 2.295 11 K HA 0.055 4.383 4.320 0.012 0.000 0.270 11 K C -1.121 175.485 176.600 0.010 0.000 1.011 11 K CA 0.179 56.472 56.287 0.010 0.000 0.953 11 K CB 1.576 34.077 32.500 0.002 0.000 0.956 11 K HN -0.365 7.820 8.250 0.012 0.072 0.477 12 T N 4.010 118.570 114.554 0.011 0.000 2.795 12 T HA 0.443 4.938 4.350 0.014 -0.137 0.282 12 T C -0.554 174.121 174.700 -0.040 0.000 0.980 12 T CA 0.590 62.698 62.100 0.013 0.000 1.012 12 T CB 0.921 69.832 68.868 0.071 0.000 0.936 12 T HN 0.025 8.273 8.240 0.013 0.000 0.457 13 I N 8.684 129.207 120.570 -0.077 0.000 2.447 13 I HA 0.229 4.316 4.170 -0.139 0.000 0.287 13 I C -1.566 174.402 176.117 -0.250 0.000 1.023 13 I CA -1.166 60.054 61.300 -0.133 0.000 1.083 13 I CB 3.258 41.209 38.000 -0.082 0.000 1.245 13 I HN 1.068 9.246 8.210 -0.055 0.000 0.434 14 T N 9.609 123.930 114.554 -0.388 0.000 2.837 14 T HA 0.517 4.647 4.350 -0.657 -0.174 0.285 14 T C -1.350 173.171 174.700 -0.297 0.000 0.984 14 T CA -0.857 60.887 62.100 -0.593 0.000 1.049 14 T CB 0.859 69.133 68.868 -0.990 0.000 0.947 14 T HN 0.287 8.334 8.240 -0.323 0.000 0.472 15 L N 3.847 124.941 121.223 -0.215 0.000 2.431 15 L HA 0.470 4.748 4.340 -0.104 0.000 0.266 15 L C -2.197 174.639 176.870 -0.057 0.000 0.978 15 L CA -1.247 53.530 54.840 -0.105 0.000 0.822 15 L CB 4.614 46.633 42.059 -0.065 0.000 1.310 15 L HN 0.493 8.592 8.230 -0.220 0.000 0.409 16 E N 5.729 125.907 120.200 -0.037 0.000 2.109 16 E HA 0.162 4.517 4.350 0.008 0.000 0.278 16 E C -1.654 174.948 176.600 0.002 0.000 0.954 16 E CA -0.985 55.410 56.400 -0.007 0.000 0.779 16 E CB 1.073 30.770 29.700 -0.006 0.000 1.093 16 E HN 0.254 8.588 8.360 -0.043 0.000 0.401 17 V N 0.041 119.964 119.914 0.015 0.000 3.156 17 V HA 0.553 4.679 4.120 0.011 0.000 0.310 17 V C -2.295 173.811 176.094 0.021 0.000 1.234 17 V CA -2.929 59.381 62.300 0.016 0.000 1.065 17 V CB 3.496 35.330 31.823 0.018 0.000 1.088 17 V HN 0.577 8.683 8.190 0.026 0.100 0.451 18 E N -0.427 119.784 120.200 0.019 0.000 2.222 18 E HA 0.351 4.772 4.350 0.020 -0.060 0.267 18 E C -1.454 175.158 176.600 0.020 0.000 0.963 18 E CA -3.180 53.231 56.400 0.018 0.000 0.837 18 E CB 1.121 30.829 29.700 0.013 0.000 1.183 18 E HN 0.170 8.931 8.360 0.017 -0.390 0.403 19 P HA 0.066 4.498 4.420 0.021 0.000 0.236 19 P C -0.187 177.120 177.300 0.012 0.000 1.177 19 P CA 1.425 64.535 63.100 0.016 0.000 0.773 19 P CB 0.428 32.136 31.700 0.013 0.000 0.878 20 S N -2.646 113.060 115.700 0.009 0.000 2.458 20 S HA -0.084 4.387 4.470 0.001 0.000 0.223 20 S C -0.655 173.950 174.600 0.008 0.000 1.019 20 S CA 0.930 59.133 58.200 0.005 0.000 0.937 20 S CB -0.023 63.179 63.200 0.003 0.000 0.788 20 S HN 0.071 8.344 8.310 0.011 0.044 0.511 21 D N 1.676 122.084 120.400 0.013 0.000 2.399 21 D HA 0.058 4.705 4.640 0.012 0.000 0.241 21 D C -0.506 175.809 176.300 0.025 0.000 1.133 21 D CA 0.776 54.786 54.000 0.016 0.000 0.890 21 D CB 0.566 41.376 40.800 0.017 0.000 1.201 21 D HN -0.776 7.488 8.370 0.014 0.115 0.432 22 T N -3.494 111.075 114.554 0.025 0.000 2.824 22 T HA 0.271 4.776 4.350 0.043 -0.130 0.277 22 T C 1.626 176.357 174.700 0.051 0.000 0.975 22 T CA -1.096 61.026 62.100 0.037 0.000 0.966 22 T CB 2.705 71.589 68.868 0.026 0.000 1.054 22 T HN -0.194 8.058 8.240 0.019 0.000 0.533 23 I N 1.015 121.631 120.570 0.077 0.000 2.127 23 I HA -0.457 3.753 4.170 0.068 0.000 0.241 23 I C 2.000 178.145 176.117 0.047 0.000 1.075 23 I CA 2.063 63.409 61.300 0.077 0.000 1.334 23 I CB -1.394 36.677 38.000 0.119 0.000 1.040 23 I HN 0.767 8.944 8.210 0.093 0.088 0.405 24 E N -0.342 119.884 120.200 0.043 0.000 2.130 24 E HA -0.449 4.079 4.350 0.029 -0.160 0.196 24 E C 2.680 179.294 176.600 0.023 0.000 0.998 24 E CA 3.502 59.920 56.400 0.030 0.000 0.806 24 E CB -0.481 29.234 29.700 0.025 0.000 0.738 24 E HN 0.259 8.647 8.360 0.048 0.000 0.459 25 N N -0.731 117.983 118.700 0.023 0.000 2.120 25 N HA -0.250 4.498 4.740 0.014 0.000 0.188 25 N C 2.500 178.020 175.510 0.016 0.000 1.024 25 N CA 3.367 56.427 53.050 0.017 0.000 0.852 25 N CB 0.239 38.736 38.487 0.017 0.000 1.003 25 N HN -0.727 7.560 8.380 0.027 0.109 0.424 26 V N 0.899 120.825 119.914 0.021 0.000 2.343 26 V HA -0.537 3.591 4.120 0.014 0.000 0.247 26 V C 1.757 177.859 176.094 0.013 0.000 1.051 26 V CA 5.099 67.409 62.300 0.017 0.000 1.036 26 V CB 0.012 31.849 31.823 0.024 0.000 0.654 26 V HN 0.051 8.169 8.190 0.027 0.088 0.451 27 K N -0.665 119.745 120.400 0.016 0.000 2.097 27 K HA -0.361 3.965 4.320 0.011 0.000 0.206 27 K C 2.292 178.897 176.600 0.008 0.000 1.049 27 K CA 3.485 59.780 56.287 0.013 0.000 0.933 27 K CB -0.381 32.130 32.500 0.018 0.000 0.717 27 K HN 0.364 8.520 8.250 0.021 0.107 0.442 28 A N -0.139 122.687 122.820 0.009 0.000 1.902 28 A HA -0.242 4.082 4.320 0.006 0.000 0.217 28 A C 1.579 179.164 177.584 0.002 0.000 1.181 28 A CA 3.081 55.122 52.037 0.006 0.000 0.623 28 A CB -0.661 18.343 19.000 0.007 0.000 0.818 28 A HN 0.391 8.342 8.150 0.012 0.206 0.443 29 K N -0.862 119.539 120.400 0.002 0.000 2.026 29 K HA -0.281 4.037 4.320 -0.003 0.000 0.208 29 K C 2.500 179.095 176.600 -0.008 0.000 1.048 29 K CA 3.130 59.415 56.287 -0.003 0.000 0.929 29 K CB -0.025 32.473 32.500 -0.003 0.000 0.713 29 K HN -0.391 7.771 8.250 0.004 0.090 0.439 30 I N -1.235 119.331 120.570 -0.007 0.000 2.361 30 I HA -0.440 3.718 4.170 -0.019 0.000 0.251 30 I C 1.788 177.899 176.117 -0.009 0.000 1.133 30 I CA 3.855 65.148 61.300 -0.012 0.000 1.413 30 I CB -0.252 37.743 38.000 -0.010 0.000 1.073 30 I HN 0.004 8.147 8.210 -0.003 0.065 0.424 31 Q N 1.845 121.642 119.800 -0.004 0.000 1.965 31 Q HA -0.408 4.034 4.340 -0.003 -0.104 0.200 31 Q C 2.337 178.334 176.000 -0.005 0.000 0.981 31 Q CA 3.421 59.222 55.803 -0.003 0.000 0.834 31 Q CB -0.110 28.628 28.738 0.001 0.000 0.900 31 Q HN 0.203 8.254 8.270 -0.002 0.217 0.426 32 D N -2.001 118.396 120.400 -0.004 0.000 2.228 32 D HA -0.266 4.372 4.640 -0.004 0.000 0.203 32 D C 1.872 178.167 176.300 -0.009 0.000 0.988 32 D CA 2.740 56.737 54.000 -0.005 0.000 0.864 32 D CB 0.019 40.816 40.800 -0.005 0.000 0.928 32 D HN -0.228 8.140 8.370 -0.003 0.000 0.469 33 K N -1.366 119.027 120.400 -0.011 0.000 1.979 33 K HA -0.133 4.178 4.320 -0.016 0.000 0.213 33 K C 1.876 178.467 176.600 -0.015 0.000 1.036 33 K CA 2.113 58.390 56.287 -0.016 0.000 0.954 33 K CB 0.384 32.871 32.500 -0.022 0.000 0.743 33 K HN -0.569 7.550 8.250 -0.011 0.125 0.443 34 E N -2.477 117.713 120.200 -0.016 0.000 2.015 34 E HA -0.134 4.207 4.350 -0.016 0.000 0.191 34 E C 0.796 177.391 176.600 -0.009 0.000 0.991 34 E CA 1.686 58.078 56.400 -0.014 0.000 0.802 34 E CB 0.470 30.162 29.700 -0.014 0.000 0.759 34 E HN 0.133 8.391 8.360 -0.017 0.093 0.447 35 G N -4.665 104.131 108.800 -0.007 0.000 2.155 35 G HA2 -0.293 3.768 3.960 -0.004 0.000 0.130 35 G HA3 -0.293 3.665 3.960 -0.004 0.000 0.130 35 G C -1.049 173.850 174.900 -0.002 0.000 1.027 35 G CA -0.358 44.739 45.100 -0.004 0.000 0.705 35 G HN -0.543 7.690 8.290 -0.007 0.053 0.496 36 I N 1.566 122.134 120.570 -0.002 0.000 2.472 36 I HA 0.206 4.376 4.170 0.001 0.000 0.290 36 I C -1.712 174.406 176.117 0.002 0.000 1.016 36 I CA -3.745 57.556 61.300 0.000 0.000 1.348 36 I CB 1.215 39.215 38.000 0.001 0.000 1.417 36 I HN -0.518 7.690 8.210 -0.004 0.000 0.521 37 P HA 0.201 4.624 4.420 0.005 0.000 0.278 37 P C -1.745 175.559 177.300 0.008 0.000 1.238 37 P CA -2.338 60.765 63.100 0.005 0.000 0.794 37 P CB -0.600 31.103 31.700 0.005 0.000 0.955 38 P HA -0.022 4.406 4.420 0.013 0.000 0.227 38 P C 0.278 177.586 177.300 0.014 0.000 1.161 38 P CA 1.587 64.694 63.100 0.013 0.000 0.788 38 P CB 0.387 32.095 31.700 0.013 0.000 0.822 39 D N -1.805 118.602 120.400 0.012 0.000 2.144 39 D HA -0.194 4.455 4.640 0.014 0.000 0.200 39 D C 0.937 177.244 176.300 0.012 0.000 0.978 39 D CA 2.694 56.701 54.000 0.012 0.000 0.833 39 D CB -0.615 40.191 40.800 0.010 0.000 0.961 39 D HN 0.140 8.491 8.370 0.010 0.025 0.470 40 Q N -5.090 114.716 119.800 0.011 0.000 2.320 40 Q HA -0.034 4.312 4.340 0.011 0.000 0.201 40 Q C -0.973 175.034 176.000 0.012 0.000 0.910 40 Q CA -0.306 55.503 55.803 0.010 0.000 0.946 40 Q CB -0.142 28.601 28.738 0.008 0.000 1.062 40 Q HN -0.074 8.202 8.270 0.010 0.000 0.503 41 Q N -0.140 119.668 119.800 0.014 0.000 2.256 41 Q HA 0.036 4.385 4.340 0.016 0.000 0.254 41 Q C -0.759 175.254 176.000 0.021 0.000 0.916 41 Q CA 0.337 56.150 55.803 0.017 0.000 0.932 41 Q CB 1.302 30.049 28.738 0.016 0.000 1.207 41 Q HN -0.922 7.211 8.270 0.014 0.146 0.426 42 R N 5.591 126.106 120.500 0.024 0.000 2.467 42 R HA 0.298 4.655 4.340 0.030 0.000 0.299 42 R C -2.133 174.191 176.300 0.039 0.000 1.120 42 R CA -1.186 54.931 56.100 0.030 0.000 0.940 42 R CB 2.387 32.702 30.300 0.026 0.000 1.161 42 R HN 0.505 8.789 8.270 0.024 0.000 0.506 43 L N 5.510 126.757 121.223 0.039 0.000 2.264 43 L HA 0.805 5.444 4.340 0.058 -0.263 0.289 43 L C -0.833 176.075 176.870 0.063 0.000 1.044 43 L CA -1.248 53.621 54.840 0.049 0.000 0.807 43 L CB 0.955 43.036 42.059 0.037 0.000 1.192 43 L HN 0.501 8.751 8.230 0.034 0.000 0.425 44 I N 2.856 123.485 120.570 0.097 0.000 2.437 44 I HA 0.198 4.537 4.170 0.091 -0.115 0.298 44 I C -1.504 174.709 176.117 0.159 0.000 0.984 44 I CA -0.317 61.053 61.300 0.117 0.000 1.214 44 I CB 2.423 40.482 38.000 0.098 0.000 1.365 44 I HN 0.417 8.697 8.210 0.118 0.000 0.469 45 F N 6.629 126.571 119.950 -0.014 0.000 2.605 45 F HA 0.375 4.914 4.527 0.020 0.000 0.320 45 F C -1.198 174.597 175.800 -0.009 0.000 1.159 45 F CA -0.418 57.559 58.000 -0.038 0.000 0.999 45 F CB 3.645 42.535 39.000 -0.183 0.000 1.258 45 F HN 0.699 8.989 8.300 0.178 0.117 0.464 46 A N 7.192 130.173 122.820 0.269 0.000 2.861 46 A HA -0.397 4.011 4.320 0.147 0.000 0.261 46 A C -0.353 177.313 177.584 0.138 0.000 1.351 46 A CA 1.378 53.548 52.037 0.222 0.000 0.904 46 A CB -1.633 17.555 19.000 0.314 0.000 1.076 46 A HN 1.081 9.247 8.150 0.025 0.000 0.729 47 G N -5.625 103.240 108.800 0.109 0.000 2.175 47 G HA2 -0.429 3.555 3.960 0.040 0.000 0.244 47 G HA3 -0.429 3.565 3.960 0.057 0.000 0.244 47 G C -0.552 174.397 174.900 0.080 0.000 0.982 47 G CA 0.011 45.152 45.100 0.069 0.000 0.641 47 G HN 0.186 8.496 8.290 0.113 0.048 0.527 48 K N 1.823 122.293 120.400 0.116 0.000 2.182 48 K HA 0.310 4.686 4.320 0.093 0.000 0.262 48 K C -1.263 175.395 176.600 0.097 0.000 0.957 48 K CA -1.526 54.830 56.287 0.115 0.000 0.842 48 K CB 2.019 34.612 32.500 0.155 0.000 1.099 48 K HN 0.010 8.151 8.250 0.154 0.201 0.438 49 Q N 3.748 123.598 119.800 0.084 0.000 2.288 49 Q HA 0.225 4.757 4.340 0.054 -0.160 0.254 49 Q C -0.063 175.977 176.000 0.068 0.000 0.932 49 Q CA -0.575 55.266 55.803 0.063 0.000 0.902 49 Q CB 0.763 29.535 28.738 0.057 0.000 1.203 49 Q HN 0.364 8.685 8.270 0.085 0.000 0.415 50 L N 5.445 126.669 121.223 0.002 0.000 2.433 50 L HA -0.056 4.311 4.340 0.045 0.000 0.275 50 L C 0.089 177.029 176.870 0.117 0.000 1.128 50 L CA 0.002 54.843 54.840 0.003 0.000 0.875 50 L CB -0.778 41.202 42.059 -0.132 0.000 1.171 50 L HN 0.400 8.626 8.230 -0.008 0.000 0.463 51 E N 5.508 125.833 120.200 0.207 0.000 2.105 51 E HA 0.001 4.407 4.350 0.093 0.000 0.285 51 E C -0.812 175.855 176.600 0.112 0.000 1.055 51 E CA -0.855 55.622 56.400 0.129 0.000 0.843 51 E CB 0.492 30.257 29.700 0.107 0.000 1.067 51 E HN 0.018 8.592 8.360 0.356 0.000 0.398 52 D N 5.247 125.692 120.400 0.075 0.000 2.536 52 D HA -0.320 4.361 4.640 0.067 0.000 0.260 52 D C 0.241 176.569 176.300 0.047 0.000 1.270 52 D CA 2.328 56.363 54.000 0.058 0.000 0.934 52 D CB -0.306 40.518 40.800 0.040 0.000 1.129 52 D HN 0.417 8.825 8.370 0.063 0.000 0.533 53 G N 1.634 110.463 108.800 0.049 0.000 2.935 53 G HA2 -0.256 3.715 3.960 0.019 0.000 0.213 53 G HA3 -0.256 3.714 3.960 0.017 0.000 0.213 53 G C -0.637 174.270 174.900 0.011 0.000 0.984 53 G CA -0.235 44.880 45.100 0.024 0.000 0.790 53 G HN -0.077 8.252 8.290 0.065 0.000 0.538 54 R N 0.733 121.254 120.500 0.035 0.000 2.536 54 R HA 0.408 4.698 4.340 -0.084 0.000 0.279 54 R C -1.194 175.121 176.300 0.025 0.000 1.001 54 R CA -2.323 53.759 56.100 -0.031 0.000 1.027 54 R CB 2.067 32.290 30.300 -0.129 0.000 1.096 54 R HN -0.185 8.139 8.270 0.090 0.000 0.502 55 T N -2.097 112.427 114.554 -0.050 0.000 2.875 55 T HA 0.327 4.847 4.350 0.045 -0.142 0.284 55 T C 1.046 175.793 174.700 0.078 0.000 0.995 55 T CA -1.235 60.871 62.100 0.009 0.000 1.060 55 T CB 2.042 70.894 68.868 -0.027 0.000 0.967 55 T HN 0.188 8.343 8.240 -0.141 0.000 0.476 56 L N 2.282 123.571 121.223 0.110 0.000 2.079 56 L HA -0.418 4.060 4.340 0.230 0.000 0.210 56 L C 1.818 178.723 176.870 0.059 0.000 1.081 56 L CA 3.369 58.278 54.840 0.115 0.000 0.752 56 L CB -0.552 41.533 42.059 0.042 0.000 0.896 56 L HN 0.118 8.393 8.230 0.074 0.000 0.433 57 S N -1.620 114.090 115.700 0.017 0.000 2.356 57 S HA -0.372 4.097 4.470 -0.001 0.000 0.223 57 S C 2.116 176.696 174.600 -0.034 0.000 1.032 57 S CA 3.308 61.504 58.200 -0.007 0.000 1.005 57 S CB -0.210 62.983 63.200 -0.012 0.000 0.867 57 S HN -0.485 7.827 8.310 0.015 0.007 0.449 58 D N 1.040 121.391 120.400 -0.080 0.000 2.351 58 D HA -0.161 4.411 4.640 -0.114 0.000 0.216 58 D C 0.604 176.777 176.300 -0.212 0.000 0.968 58 D CA 2.327 56.230 54.000 -0.162 0.000 0.899 58 D CB -0.103 40.548 40.800 -0.248 0.000 0.907 58 D HN -0.149 8.095 8.370 -0.075 0.081 0.514 59 Y N -3.802 116.424 120.300 -0.123 0.000 2.478 59 Y HA 0.001 4.461 4.550 -0.150 0.000 0.261 59 Y C -1.080 174.694 175.900 -0.210 0.000 1.127 59 Y CA 0.285 58.269 58.100 -0.193 0.000 1.288 59 Y CB 0.882 39.163 38.460 -0.299 0.000 1.084 59 Y HN -0.756 7.406 8.280 0.026 0.134 0.530 60 N N -1.167 117.532 118.700 -0.000 0.000 2.699 60 N HA -0.351 4.432 4.740 -0.006 -0.047 0.257 60 N C -1.354 174.129 175.510 -0.046 0.000 1.077 60 N CA 0.979 54.021 53.050 -0.013 0.000 0.702 60 N CB -1.531 36.961 38.487 0.008 0.000 0.886 60 N HN -0.204 7.981 8.380 -0.001 0.194 0.549 61 I N -1.341 119.187 120.570 -0.071 0.000 2.428 61 I HA -0.087 4.030 4.170 -0.089 0.000 0.289 61 I C -0.115 176.035 176.117 0.055 0.000 1.019 61 I CA -0.889 60.375 61.300 -0.060 0.000 1.351 61 I CB -0.263 37.670 38.000 -0.111 0.000 1.412 61 I HN -0.489 7.694 8.210 -0.045 0.000 0.513 62 Q N 5.594 125.470 119.800 0.127 0.000 2.214 62 Q HA 0.235 4.613 4.340 0.064 0.000 0.251 62 Q C -0.184 175.870 176.000 0.090 0.000 0.936 62 Q CA -2.182 53.677 55.803 0.093 0.000 0.894 62 Q CB 1.277 30.067 28.738 0.086 0.000 1.252 62 Q HN 0.128 8.533 8.270 0.226 0.000 0.448 63 K N 1.313 121.749 120.400 0.059 0.000 2.511 63 K HA -0.263 4.204 4.320 0.080 -0.099 0.280 63 K C 0.696 177.324 176.600 0.046 0.000 1.008 63 K CA 1.268 57.591 56.287 0.059 0.000 1.050 63 K CB -0.469 32.055 32.500 0.039 0.000 0.889 63 K HN 0.307 8.584 8.250 0.045 0.000 0.484 64 E N 0.496 120.763 120.200 0.111 0.000 2.230 64 E HA -0.486 4.178 4.350 0.445 -0.048 0.206 64 E C -1.191 175.411 176.600 0.002 0.000 1.309 64 E CA 1.042 57.499 56.400 0.094 0.000 0.697 64 E CB -1.857 27.675 29.700 -0.279 0.000 1.146 64 E HN 0.910 9.255 8.360 0.164 0.114 0.363 65 S N -1.887 113.887 115.700 0.124 0.000 2.608 65 S HA -0.036 4.449 4.470 0.026 0.000 0.261 65 S C -0.332 174.256 174.600 -0.021 0.000 1.314 65 S CA 0.254 58.507 58.200 0.088 0.000 0.992 65 S CB 1.213 64.610 63.200 0.329 0.000 0.935 65 S HN -0.343 8.081 8.310 0.189 0.000 0.564 66 T N 4.382 118.796 114.554 -0.233 0.000 2.853 66 T HA 0.392 4.842 4.350 -0.195 -0.216 0.317 66 T C -0.949 173.379 174.700 -0.621 0.000 1.059 66 T CA -0.113 61.781 62.100 -0.344 0.000 0.954 66 T CB 0.350 69.025 68.868 -0.322 0.000 0.994 66 T HN -0.007 8.044 8.240 -0.314 0.000 0.479 67 L N 6.950 127.922 121.223 -0.418 0.000 2.331 67 L HA 0.285 4.422 4.340 -0.533 -0.116 0.275 67 L C -1.161 175.462 176.870 -0.412 0.000 1.022 67 L CA -1.180 53.435 54.840 -0.375 0.000 0.812 67 L CB 2.751 44.781 42.059 -0.048 0.000 1.257 67 L HN 0.352 8.343 8.230 -0.217 0.109 0.435 68 H N 0.930 119.953 119.070 -0.077 0.000 2.581 68 H HA 0.198 4.729 4.556 -0.042 0.000 0.308 68 H C -1.147 174.169 175.328 -0.020 0.000 1.040 68 H CA -0.785 55.234 56.048 -0.047 0.000 1.231 68 H CB 0.927 30.655 29.762 -0.055 0.000 1.396 68 H HN 0.179 8.423 8.280 -0.060 0.000 0.467 69 L N 7.522 128.790 121.223 0.075 0.000 2.288 69 L HA 0.318 4.814 4.340 0.046 -0.128 0.283 69 L C -2.313 174.585 176.870 0.047 0.000 1.072 69 L CA -0.459 54.408 54.840 0.046 0.000 0.862 69 L CB -0.184 41.886 42.059 0.020 0.000 1.245 69 L HN 0.508 8.667 8.230 0.056 0.104 0.432 70 V N 5.915 125.856 119.914 0.045 0.000 2.994 70 V HA 0.214 4.350 4.120 0.027 0.000 0.318 70 V C -1.444 174.663 176.094 0.021 0.000 1.085 70 V CA -2.035 60.283 62.300 0.030 0.000 0.998 70 V CB 3.864 35.701 31.823 0.024 0.000 1.063 70 V HN 0.929 9.042 8.190 0.049 0.106 0.447 71 L N -0.285 120.947 121.223 0.014 0.000 2.454 71 L HA 0.566 5.146 4.340 0.013 -0.232 0.256 71 L C 0.438 177.314 176.870 0.011 0.000 1.136 71 L CA -0.549 54.298 54.840 0.011 0.000 0.804 71 L CB 0.959 43.023 42.059 0.008 0.000 1.181 71 L HN 0.116 8.353 8.230 0.012 0.000 0.469 72 R N 0.169 120.676 120.500 0.010 0.000 2.541 72 R HA 0.026 4.373 4.340 0.011 0.000 0.254 72 R C 0.354 176.659 176.300 0.007 0.000 1.130 72 R CA -0.130 55.976 56.100 0.010 0.000 1.152 72 R CB 1.019 31.326 30.300 0.011 0.000 1.222 72 R HN -0.088 8.188 8.270 0.010 0.000 0.579 73 L N 0.463 121.690 121.223 0.007 0.000 1.995 73 L HA -0.037 4.305 4.340 0.004 0.000 0.206 73 L C 1.085 177.958 176.870 0.005 0.000 1.098 73 L CA 2.383 57.226 54.840 0.005 0.000 0.762 73 L CB -0.184 41.878 42.059 0.005 0.000 0.900 73 L HN 0.120 8.355 8.230 0.008 0.000 0.441 74 R N -0.891 119.613 120.500 0.006 0.000 2.013 74 R HA -0.038 4.305 4.340 0.004 0.000 0.201 74 R C 0.416 176.720 176.300 0.006 0.000 1.312 74 R CA 1.039 57.142 56.100 0.005 0.000 1.076 74 R CB 0.448 30.751 30.300 0.005 0.000 0.817 74 R HN 0.017 8.291 8.270 0.006 0.000 0.494 75 G N -3.148 105.656 108.800 0.007 0.000 3.121 75 G HA2 0.101 4.312 3.960 0.007 0.000 0.133 75 G HA3 0.101 4.065 3.960 0.006 0.000 0.133 75 G C -1.783 173.122 174.900 0.008 0.000 1.398 75 G CA -0.207 44.897 45.100 0.007 0.000 1.037 75 G HN -0.348 7.947 8.290 0.007 0.000 0.644 76 G N 0.000 108.805 108.800 0.008 0.000 5.446 76 G HA2 0.000 nan 3.960 nan 0.000 0.244 76 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 76 G CA 0.000 45.105 45.100 0.009 0.000 0.502 76 G HN 0.000 8.294 8.290 0.007 0.000 0.925