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 1zgu_10_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGRQL 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 4.438 4.480 -0.070 0.000 0.000 1 M C 0.000 176.225 176.300 -0.125 0.000 0.000 1 M CA 0.000 55.251 55.300 -0.082 0.000 0.000 1 M CB 0.000 32.555 32.600 -0.075 0.000 0.000 2 Q N 2.660 122.365 119.800 -0.159 0.000 2.257 2 Q HA 0.770 5.131 4.340 -0.249 -0.170 0.255 2 Q C -1.060 174.692 176.000 -0.413 0.000 0.920 2 Q CA -0.840 54.801 55.803 -0.271 0.000 0.927 2 Q CB 1.442 30.022 28.738 -0.264 0.000 1.229 2 Q HN 0.214 8.408 8.270 -0.128 0.000 0.433 3 I N -1.412 118.852 120.570 -0.511 0.000 3.145 3 I HA 0.398 4.242 4.170 -0.543 0.000 0.313 3 I C -2.317 173.366 176.117 -0.723 0.000 1.122 3 I CA -1.353 59.625 61.300 -0.537 0.000 0.987 3 I CB 4.173 42.009 38.000 -0.274 0.000 1.236 3 I HN 0.769 8.724 8.210 -0.425 0.000 0.453 4 F N -1.759 118.172 119.950 -0.031 0.000 2.540 4 F HA 0.734 5.419 4.527 -0.007 -0.162 0.317 4 F C -0.936 174.861 175.800 -0.005 0.000 1.104 4 F CA -1.980 56.015 58.000 -0.008 0.000 0.913 4 F CB 3.351 42.359 39.000 0.013 0.000 1.170 4 F HN 0.387 8.654 8.300 -0.055 0.000 0.450 5 V N 2.826 122.846 119.914 0.176 0.000 2.334 5 V HA 0.231 4.542 4.120 0.104 -0.129 0.281 5 V C -1.507 174.669 176.094 0.137 0.000 1.016 5 V CA -0.718 61.651 62.300 0.115 0.000 0.832 5 V CB 1.191 33.047 31.823 0.057 0.000 0.999 5 V HN 0.948 9.252 8.190 0.191 0.000 0.439 6 K N 9.024 129.525 120.400 0.169 0.000 2.264 6 K HA 0.400 4.789 4.320 0.115 0.000 0.277 6 K C -0.569 176.105 176.600 0.124 0.000 1.067 6 K CA -2.003 54.379 56.287 0.158 0.000 0.900 6 K CB 1.304 33.941 32.500 0.227 0.000 1.124 6 K HN 1.006 9.270 8.250 0.195 0.103 0.469 7 T N 2.641 117.237 114.554 0.070 0.000 2.849 7 T HA 0.277 4.787 4.350 0.053 -0.129 0.284 7 T C 0.637 175.346 174.700 0.014 0.000 1.004 7 T CA -1.411 60.715 62.100 0.043 0.000 1.021 7 T CB 1.741 70.628 68.868 0.031 0.000 1.013 7 T HN -0.263 8.015 8.240 0.063 0.000 0.527 8 L N -0.860 120.364 121.223 0.001 0.000 2.275 8 L HA -0.208 4.104 4.340 -0.046 0.000 0.215 8 L C 1.516 178.375 176.870 -0.017 0.000 1.119 8 L CA 1.922 56.749 54.840 -0.022 0.000 0.790 8 L CB -0.384 41.664 42.059 -0.018 0.000 0.919 8 L HN 0.157 8.394 8.230 0.011 0.000 0.443 9 T N -5.513 109.038 114.554 -0.005 0.000 2.857 9 T HA -0.114 4.231 4.350 -0.007 0.000 0.266 9 T C 1.131 175.828 174.700 -0.005 0.000 1.048 9 T CA 0.927 63.025 62.100 -0.004 0.000 1.139 9 T CB 0.546 69.416 68.868 0.002 0.000 0.874 9 T HN -0.189 8.013 8.240 0.002 0.039 0.455 10 G N 0.529 109.328 108.800 -0.000 0.000 2.421 10 G HA2 -0.206 3.751 3.960 -0.005 0.000 0.188 10 G HA3 -0.206 3.752 3.960 -0.004 0.000 0.188 10 G C -1.672 173.234 174.900 0.010 0.000 1.001 10 G CA -0.500 44.600 45.100 -0.000 0.000 0.693 10 G HN -0.518 7.681 8.290 0.005 0.094 0.479 11 K N 3.987 124.396 120.400 0.015 0.000 2.382 11 K HA -0.036 4.295 4.320 0.018 0.000 0.286 11 K C -0.779 175.844 176.600 0.039 0.000 1.062 11 K CA -0.024 56.276 56.287 0.023 0.000 1.000 11 K CB 0.164 32.676 32.500 0.021 0.000 0.954 11 K HN -0.448 7.810 8.250 0.013 0.000 0.470 12 T N 9.166 123.745 114.554 0.041 0.000 2.747 12 T HA 0.314 4.921 4.350 0.086 -0.205 0.301 12 T C 0.475 175.234 174.700 0.098 0.000 0.952 12 T CA -0.149 61.992 62.100 0.069 0.000 0.983 12 T CB -0.728 68.162 68.868 0.036 0.000 0.930 12 T HN 0.138 8.394 8.240 0.027 0.000 0.494 13 I N 1.549 122.186 120.570 0.111 0.000 2.783 13 I HA 0.423 4.651 4.170 0.097 0.000 0.312 13 I C -1.643 174.567 176.117 0.155 0.000 0.988 13 I CA -1.915 59.449 61.300 0.106 0.000 1.182 13 I CB 2.159 40.195 38.000 0.061 0.000 1.368 13 I HN 0.344 8.616 8.210 0.103 0.000 0.511 14 T N 3.688 118.308 114.554 0.110 0.000 2.895 14 T HA 0.621 5.133 4.350 0.035 -0.140 0.283 14 T C -1.299 173.374 174.700 -0.045 0.000 1.014 14 T CA -0.166 61.959 62.100 0.041 0.000 1.037 14 T CB 1.725 70.626 68.868 0.054 0.000 1.006 14 T HN 0.182 8.472 8.240 0.082 0.000 0.468 15 L N 2.912 124.055 121.223 -0.132 0.000 2.466 15 L HA 0.427 4.723 4.340 -0.073 0.000 0.258 15 L C -2.796 173.987 176.870 -0.144 0.000 0.973 15 L CA -0.432 54.342 54.840 -0.109 0.000 0.826 15 L CB 4.560 46.566 42.059 -0.089 0.000 1.372 15 L HN 0.590 8.677 8.230 -0.239 0.000 0.409 16 E N 3.112 123.251 120.200 -0.102 0.000 2.102 16 E HA 0.841 5.334 4.350 -0.125 -0.218 0.263 16 E C -0.741 175.811 176.600 -0.081 0.000 0.894 16 E CA -1.100 55.242 56.400 -0.098 0.000 0.746 16 E CB 0.893 30.549 29.700 -0.073 0.000 1.129 16 E HN 0.323 8.637 8.360 -0.077 0.000 0.416 17 V N -1.387 118.473 119.914 -0.090 0.000 3.102 17 V HA 0.547 4.632 4.120 -0.059 0.000 0.312 17 V C -1.394 174.660 176.094 -0.066 0.000 1.135 17 V CA -3.553 58.703 62.300 -0.073 0.000 1.022 17 V CB 3.945 35.720 31.823 -0.080 0.000 1.056 17 V HN 0.479 8.604 8.190 -0.109 0.000 0.436 18 E N 1.185 121.354 120.200 -0.051 0.000 2.227 18 E HA 0.477 4.800 4.350 -0.045 0.000 0.268 18 E C -1.252 175.324 176.600 -0.039 0.000 0.990 18 E CA -3.998 52.377 56.400 -0.042 0.000 0.856 18 E CB 0.106 29.787 29.700 -0.031 0.000 1.159 18 E HN -0.025 8.470 8.360 -0.045 -0.162 0.401 19 P HA -0.152 4.249 4.420 -0.033 0.000 0.219 19 P C 0.136 177.425 177.300 -0.018 0.000 1.146 19 P CA 2.343 65.427 63.100 -0.027 0.000 0.808 19 P CB 0.303 31.991 31.700 -0.021 0.000 0.779 20 S N -7.049 108.641 115.700 -0.017 0.000 2.593 20 S HA -0.079 4.385 4.470 -0.010 0.000 0.217 20 S C -0.291 174.302 174.600 -0.011 0.000 0.966 20 S CA 0.234 58.427 58.200 -0.012 0.000 0.914 20 S CB -0.534 62.659 63.200 -0.012 0.000 0.776 20 S HN -0.244 8.023 8.310 -0.020 0.031 0.523 21 D N 3.093 123.484 120.400 -0.016 0.000 2.345 21 D HA 0.058 4.690 4.640 -0.013 0.000 0.247 21 D C -0.667 175.630 176.300 -0.006 0.000 1.108 21 D CA 1.062 55.053 54.000 -0.016 0.000 0.894 21 D CB 1.583 42.366 40.800 -0.028 0.000 1.203 21 D HN -0.171 7.982 8.370 -0.022 0.204 0.430 22 T N -0.613 113.940 114.554 -0.001 0.000 2.913 22 T HA 0.278 4.787 4.350 0.027 -0.143 0.287 22 T C 1.357 176.061 174.700 0.007 0.000 1.008 22 T CA -1.154 60.954 62.100 0.013 0.000 1.067 22 T CB 2.204 71.081 68.868 0.014 0.000 0.996 22 T HN -0.088 8.149 8.240 -0.005 0.000 0.513 23 I N 2.433 123.015 120.570 0.021 0.000 2.335 23 I HA -0.444 3.714 4.170 -0.020 0.000 0.251 23 I C 1.623 177.737 176.117 -0.005 0.000 1.129 23 I CA 2.455 63.756 61.300 0.000 0.000 1.402 23 I CB -1.645 36.358 38.000 0.005 0.000 1.069 23 I HN 0.748 8.987 8.210 0.048 0.000 0.424 24 E N 0.052 120.255 120.200 0.005 0.000 2.077 24 E HA -0.422 3.929 4.350 0.001 0.000 0.193 24 E C 2.034 178.632 176.600 -0.005 0.000 0.989 24 E CA 3.426 59.827 56.400 0.002 0.000 0.800 24 E CB -0.225 29.479 29.700 0.007 0.000 0.746 24 E HN 0.108 8.393 8.360 0.015 0.084 0.452 25 N N -0.814 117.882 118.700 -0.006 0.000 2.244 25 N HA -0.203 4.532 4.740 -0.009 0.000 0.183 25 N C 2.273 177.773 175.510 -0.018 0.000 1.016 25 N CA 2.693 55.736 53.050 -0.011 0.000 0.866 25 N CB -0.257 38.222 38.487 -0.012 0.000 0.980 25 N HN -0.763 7.534 8.380 -0.003 0.081 0.430 26 V N 0.820 120.720 119.914 -0.023 0.000 2.287 26 V HA -0.574 3.523 4.120 -0.037 0.000 0.248 26 V C 1.783 177.862 176.094 -0.026 0.000 1.053 26 V CA 4.875 67.155 62.300 -0.033 0.000 1.027 26 V CB -0.236 31.559 31.823 -0.046 0.000 0.646 26 V HN -0.095 7.985 8.190 -0.020 0.099 0.447 27 K N -0.691 119.698 120.400 -0.019 0.000 2.097 27 K HA -0.293 4.189 4.320 -0.013 -0.170 0.206 27 K C 2.447 179.041 176.600 -0.010 0.000 1.049 27 K CA 3.247 59.526 56.287 -0.013 0.000 0.933 27 K CB -0.276 32.218 32.500 -0.009 0.000 0.717 27 K HN -0.164 8.075 8.250 -0.018 0.000 0.442 28 A N -0.383 122.431 122.820 -0.010 0.000 1.902 28 A HA -0.214 4.103 4.320 -0.006 0.000 0.217 28 A C 1.939 179.517 177.584 -0.010 0.000 1.181 28 A CA 2.893 54.925 52.037 -0.008 0.000 0.623 28 A CB -0.584 18.412 19.000 -0.008 0.000 0.818 28 A HN -0.253 7.796 8.150 -0.011 0.094 0.443 29 K N -1.942 118.449 120.400 -0.014 0.000 2.097 29 K HA -0.320 3.991 4.320 -0.015 0.000 0.206 29 K C 2.487 179.079 176.600 -0.013 0.000 1.049 29 K CA 3.227 59.504 56.287 -0.017 0.000 0.933 29 K CB -0.062 32.423 32.500 -0.025 0.000 0.717 29 K HN -0.369 7.788 8.250 -0.017 0.083 0.442 30 I N -0.434 120.128 120.570 -0.012 0.000 2.315 30 I HA -0.522 3.645 4.170 -0.006 0.000 0.248 30 I C 1.306 177.422 176.117 -0.002 0.000 1.117 30 I CA 4.256 65.553 61.300 -0.006 0.000 1.404 30 I CB -0.082 37.916 38.000 -0.004 0.000 1.071 30 I HN -0.278 7.842 8.210 -0.015 0.081 0.419 31 Q N -0.163 119.635 119.800 -0.003 0.000 2.291 31 Q HA -0.395 4.156 4.340 0.001 -0.211 0.205 31 Q C 2.096 178.095 176.000 -0.002 0.000 0.970 31 Q CA 3.325 59.127 55.803 -0.001 0.000 0.876 31 Q CB -0.360 28.377 28.738 -0.002 0.000 0.935 31 Q HN 0.003 8.184 8.270 -0.005 0.085 0.455 32 D N -0.534 119.864 120.400 -0.004 0.000 2.123 32 D HA -0.194 4.444 4.640 -0.003 0.000 0.200 32 D C 1.608 177.907 176.300 -0.002 0.000 0.976 32 D CA 2.847 56.845 54.000 -0.004 0.000 0.831 32 D CB 0.259 41.056 40.800 -0.006 0.000 0.974 32 D HN -0.443 7.766 8.370 -0.005 0.157 0.469 33 K N -2.833 117.566 120.400 -0.002 0.000 2.214 33 K HA 0.065 4.385 4.320 0.001 0.000 0.201 33 K C 1.979 178.582 176.600 0.004 0.000 1.049 33 K CA 1.473 57.760 56.287 0.001 0.000 0.978 33 K CB 0.921 33.421 32.500 0.001 0.000 0.842 33 K HN -0.711 7.537 8.250 -0.003 0.000 0.474 34 E N -2.175 118.027 120.200 0.005 0.000 2.140 34 E HA -0.004 4.351 4.350 0.008 0.000 0.191 34 E C 0.886 177.489 176.600 0.005 0.000 0.973 34 E CA 0.483 56.887 56.400 0.007 0.000 0.829 34 E CB 1.285 30.991 29.700 0.010 0.000 0.781 34 E HN 0.038 8.297 8.360 0.003 0.103 0.466 35 G N -1.991 106.811 108.800 0.004 0.000 2.159 35 G HA2 -0.406 3.737 3.960 0.002 0.000 0.227 35 G HA3 -0.406 3.556 3.960 0.003 0.000 0.227 35 G C -0.442 174.460 174.900 0.003 0.000 0.986 35 G CA 0.016 45.117 45.100 0.003 0.000 0.651 35 G HN -0.528 7.674 8.290 0.003 0.090 0.523 36 I N 2.166 122.738 120.570 0.004 0.000 2.436 36 I HA 0.006 4.179 4.170 0.005 0.000 0.289 36 I C -2.236 173.883 176.117 0.003 0.000 1.083 36 I CA -2.488 58.814 61.300 0.004 0.000 1.372 36 I CB 0.120 38.124 38.000 0.006 0.000 1.408 36 I HN -0.561 7.599 8.210 0.004 0.053 0.516 37 P HA 0.163 4.584 4.420 0.001 0.000 0.267 37 P C -1.356 175.945 177.300 0.002 0.000 1.205 37 P CA -1.473 61.628 63.100 0.002 0.000 0.765 37 P CB -0.128 31.573 31.700 0.002 0.000 0.828 38 P HA -0.281 4.138 4.420 -0.000 0.000 0.218 38 P C 1.388 178.689 177.300 0.002 0.000 1.146 38 P CA 2.465 65.565 63.100 0.001 0.000 0.813 38 P CB 0.168 31.869 31.700 0.000 0.000 0.778 39 D N -4.056 116.346 120.400 0.003 0.000 2.144 39 D HA -0.256 4.386 4.640 0.004 0.000 0.199 39 D C 0.661 176.964 176.300 0.004 0.000 0.984 39 D CA 2.580 56.583 54.000 0.004 0.000 0.834 39 D CB -0.093 40.709 40.800 0.004 0.000 0.955 39 D HN 0.287 8.623 8.370 0.003 0.036 0.465 40 Q N -3.724 116.079 119.800 0.004 0.000 2.280 40 Q HA 0.037 4.380 4.340 0.005 0.000 0.201 40 Q C -0.987 175.017 176.000 0.006 0.000 0.890 40 Q CA -0.841 54.965 55.803 0.005 0.000 0.947 40 Q CB 0.490 29.230 28.738 0.005 0.000 1.081 40 Q HN -0.443 7.704 8.270 0.004 0.125 0.502 41 Q N 0.025 119.828 119.800 0.005 0.000 2.368 41 Q HA 0.106 4.451 4.340 0.009 0.000 0.256 41 Q C -1.969 174.033 176.000 0.004 0.000 0.980 41 Q CA -0.763 55.043 55.803 0.005 0.000 0.887 41 Q CB 1.189 29.928 28.738 0.002 0.000 1.221 41 Q HN -0.542 7.502 8.270 0.004 0.228 0.458 42 R N 6.354 126.858 120.500 0.008 0.000 2.352 42 R HA 0.305 4.644 4.340 -0.002 0.000 0.304 42 R C -1.806 174.500 176.300 0.010 0.000 1.104 42 R CA -1.321 54.782 56.100 0.005 0.000 0.991 42 R CB 1.517 31.822 30.300 0.009 0.000 1.140 42 R HN -0.104 8.173 8.270 0.012 0.000 0.540 43 L N 7.017 128.236 121.223 -0.007 0.000 2.319 43 L HA 0.466 5.037 4.340 0.032 -0.213 0.280 43 L C -1.139 175.722 176.870 -0.014 0.000 1.099 43 L CA -0.249 54.588 54.840 -0.005 0.000 0.828 43 L CB 1.154 43.188 42.059 -0.041 0.000 1.150 43 L HN 0.609 8.827 8.230 -0.020 0.000 0.442 44 I N 2.381 122.979 120.570 0.047 0.000 2.406 44 I HA 0.667 4.988 4.170 -0.012 -0.158 0.290 44 I C -1.585 174.591 176.117 0.098 0.000 0.999 44 I CA -2.500 58.830 61.300 0.050 0.000 1.124 44 I CB 1.216 39.269 38.000 0.087 0.000 1.289 44 I HN 0.925 9.078 8.210 0.096 0.115 0.441 45 F N 7.147 127.010 119.950 -0.146 0.000 2.608 45 F HA 0.352 4.759 4.527 -0.199 0.000 0.309 45 F C -1.551 174.200 175.800 -0.081 0.000 1.103 45 F CA -0.755 57.153 58.000 -0.153 0.000 0.954 45 F CB 4.471 43.374 39.000 -0.162 0.000 1.267 45 F HN 0.499 8.812 8.300 0.022 0.000 0.444 46 A N 5.055 127.443 122.820 -0.719 0.000 2.816 46 A HA -0.388 3.627 4.320 -0.508 0.000 0.270 46 A C 0.629 178.121 177.584 -0.153 0.000 1.413 46 A CA 0.688 52.468 52.037 -0.429 0.000 0.866 46 A CB -1.822 17.038 19.000 -0.234 0.000 1.032 46 A HN 1.019 8.444 8.150 -1.209 0.000 0.642 47 G N -6.802 101.929 108.800 -0.115 0.000 2.176 47 G HA2 -0.265 3.684 3.960 -0.018 0.000 0.252 47 G HA3 -0.265 3.675 3.960 -0.033 0.000 0.252 47 G C -0.871 174.032 174.900 0.005 0.000 1.024 47 G CA 0.008 45.087 45.100 -0.035 0.000 0.755 47 G HN 0.421 8.574 8.290 -0.156 0.043 0.507 48 R N -2.131 118.375 120.500 0.011 0.000 2.771 48 R HA 0.181 4.552 4.340 0.051 0.000 0.274 48 R C -1.916 174.362 176.300 -0.037 0.000 0.987 48 R CA -1.738 54.388 56.100 0.042 0.000 0.908 48 R CB 3.338 33.736 30.300 0.162 0.000 1.213 48 R HN -0.328 7.790 8.270 -0.013 0.144 0.468 49 Q N 2.263 122.050 119.800 -0.021 0.000 2.295 49 Q HA 0.066 4.359 4.340 -0.078 0.000 0.259 49 Q C -0.316 175.549 176.000 -0.226 0.000 0.976 49 Q CA -0.198 55.561 55.803 -0.073 0.000 0.923 49 Q CB 0.678 29.414 28.738 -0.003 0.000 1.185 49 Q HN 0.266 8.561 8.270 0.042 0.000 0.410 50 L N 7.412 128.422 121.223 -0.354 0.000 2.407 50 L HA -0.067 3.496 4.340 -1.296 0.000 0.282 50 L C -0.576 176.210 176.870 -0.140 0.000 1.110 50 L CA -0.082 54.428 54.840 -0.551 0.000 0.863 50 L CB -1.126 40.678 42.059 -0.425 0.000 1.207 50 L HN 0.248 8.339 8.230 -0.232 0.000 0.454 51 E N 5.193 125.433 120.200 0.067 0.000 2.360 51 E HA -0.089 4.297 4.350 0.060 0.000 0.269 51 E C 0.979 177.633 176.600 0.089 0.000 1.022 51 E CA -0.311 56.156 56.400 0.112 0.000 0.887 51 E CB 1.477 31.280 29.700 0.173 0.000 0.990 51 E HN -0.066 8.444 8.360 0.250 0.000 0.426 52 D N 6.337 126.765 120.400 0.048 0.000 2.116 52 D HA -0.285 4.419 4.640 0.022 -0.050 0.193 52 D C 1.899 178.224 176.300 0.043 0.000 0.998 52 D CA 4.096 58.116 54.000 0.033 0.000 0.836 52 D CB -0.328 40.484 40.800 0.021 0.000 0.951 52 D HN 0.425 8.818 8.370 0.039 0.000 0.449 53 G N -4.389 104.440 108.800 0.048 0.000 2.679 53 G HA2 -0.137 3.841 3.960 0.029 0.000 0.212 53 G HA3 -0.137 3.844 3.960 0.035 0.000 0.212 53 G C -0.275 174.656 174.900 0.052 0.000 1.137 53 G CA -0.029 45.096 45.100 0.041 0.000 0.787 53 G HN 0.074 8.394 8.290 0.050 0.000 0.534 54 R N -0.065 120.491 120.500 0.094 0.000 2.543 54 R HA 0.165 4.535 4.340 0.051 0.000 0.268 54 R C -0.355 176.012 176.300 0.112 0.000 1.067 54 R CA -2.313 53.854 56.100 0.111 0.000 1.142 54 R CB 0.950 31.383 30.300 0.223 0.000 1.110 54 R HN -0.481 7.664 8.270 0.114 0.194 0.549 55 T N -3.108 111.491 114.554 0.075 0.000 2.944 55 T HA 0.536 5.052 4.350 0.053 -0.135 0.284 55 T C 2.106 176.871 174.700 0.107 0.000 1.010 55 T CA -2.211 59.925 62.100 0.060 0.000 1.025 55 T CB 2.055 70.933 68.868 0.016 0.000 1.079 55 T HN 0.448 9.139 8.240 0.030 -0.433 0.516 56 L N -0.122 121.138 121.223 0.062 0.000 2.191 56 L HA -0.323 4.079 4.340 0.103 0.000 0.212 56 L C 1.446 178.355 176.870 0.065 0.000 1.103 56 L CA 3.377 58.251 54.840 0.056 0.000 0.769 56 L CB -0.621 41.420 42.059 -0.029 0.000 0.908 56 L HN 0.238 8.484 8.230 0.027 0.000 0.438 57 S N -2.978 112.739 115.700 0.029 0.000 2.561 57 S HA -0.062 4.420 4.470 0.020 0.000 0.225 57 S C 0.802 175.391 174.600 -0.018 0.000 0.977 57 S CA 2.596 60.801 58.200 0.010 0.000 0.926 57 S CB -0.431 62.765 63.200 -0.006 0.000 0.769 57 S HN -0.288 7.998 8.310 0.019 0.035 0.533 58 D N 0.518 120.887 120.400 -0.053 0.000 2.348 58 D HA 0.032 4.556 4.640 -0.192 0.000 0.211 58 D C 0.221 176.267 176.300 -0.424 0.000 0.998 58 D CA 2.177 56.023 54.000 -0.255 0.000 0.873 58 D CB 0.644 41.217 40.800 -0.378 0.000 0.925 58 D HN -0.138 8.038 8.370 0.015 0.203 0.524 59 Y N -3.443 116.885 120.300 0.047 0.000 2.682 59 Y HA 0.125 4.724 4.550 0.081 0.000 0.251 59 Y C -1.326 174.657 175.900 0.138 0.000 1.172 59 Y CA -1.098 57.060 58.100 0.096 0.000 1.186 59 Y CB 0.318 38.858 38.460 0.133 0.000 1.216 59 Y HN -0.913 7.414 8.280 0.153 0.045 0.540 60 N N -0.929 117.876 118.700 0.175 0.000 2.740 60 N HA -0.376 4.421 4.740 0.094 0.000 0.248 60 N C -1.060 174.579 175.510 0.215 0.000 1.062 60 N CA 1.119 54.261 53.050 0.154 0.000 0.704 60 N CB -1.195 37.374 38.487 0.136 0.000 0.968 60 N HN -0.304 8.068 8.380 0.095 0.065 0.547 61 I N -0.916 119.736 120.570 0.136 0.000 2.342 61 I HA -0.114 4.086 4.170 0.050 0.000 0.291 61 I C -1.032 175.061 176.117 -0.039 0.000 1.010 61 I CA 0.389 61.672 61.300 -0.028 0.000 1.308 61 I CB -0.143 37.699 38.000 -0.263 0.000 1.400 61 I HN -0.150 8.130 8.210 0.117 0.000 0.488 62 Q N 6.023 125.809 119.800 -0.024 0.000 2.990 62 Q HA 0.400 4.726 4.340 -0.023 0.000 0.255 62 Q C -0.500 175.470 176.000 -0.049 0.000 1.040 62 Q CA -1.807 53.987 55.803 -0.014 0.000 0.897 62 Q CB 2.995 31.755 28.738 0.036 0.000 1.429 62 Q HN -0.210 8.065 8.270 0.008 0.000 0.497 63 K N -1.254 119.128 120.400 -0.031 0.000 2.219 63 K HA -0.239 4.021 4.320 -0.099 0.000 0.258 63 K C -0.156 176.443 176.600 -0.002 0.000 1.008 63 K CA 0.975 57.231 56.287 -0.051 0.000 0.928 63 K CB 0.115 32.591 32.500 -0.041 0.000 0.983 63 K HN 0.105 8.348 8.250 -0.013 0.000 0.484 64 E N -3.080 117.107 120.200 -0.022 0.000 3.673 64 E HA -0.481 3.994 4.350 0.210 0.000 0.309 64 E C -0.526 176.229 176.600 0.259 0.000 0.819 64 E CA 1.648 58.156 56.400 0.180 0.000 1.111 64 E CB -1.115 28.717 29.700 0.221 0.000 1.561 64 E HN 0.616 8.890 8.360 -0.143 0.000 0.450 65 S N -1.056 114.708 115.700 0.108 0.000 2.580 65 S HA -0.006 4.613 4.470 0.248 0.000 0.274 65 S C -0.692 174.009 174.600 0.168 0.000 1.329 65 S CA 1.347 59.627 58.200 0.134 0.000 1.036 65 S CB 1.087 64.215 63.200 -0.120 0.000 0.919 65 S HN -0.810 7.419 8.310 -0.005 0.077 0.515 66 T N 6.008 120.720 114.554 0.263 0.000 2.929 66 T HA 0.401 5.140 4.350 0.239 -0.245 0.331 66 T C -0.388 174.396 174.700 0.140 0.000 1.120 66 T CA -0.537 61.693 62.100 0.216 0.000 0.973 66 T CB -0.223 68.766 68.868 0.201 0.000 1.036 66 T HN 0.052 8.510 8.240 0.363 0.000 0.502 67 L N 6.570 127.827 121.223 0.056 0.000 2.380 67 L HA -0.049 4.370 4.340 0.132 0.000 0.273 67 L C -0.880 176.059 176.870 0.116 0.000 1.138 67 L CA 0.032 54.890 54.840 0.031 0.000 0.832 67 L CB 0.420 42.435 42.059 -0.074 0.000 1.124 67 L HN 0.460 8.710 8.230 0.035 0.000 0.454 68 H N 2.191 121.341 119.070 0.133 0.000 2.594 68 H HA 0.375 5.165 4.556 0.070 -0.193 0.304 68 H C -0.736 174.617 175.328 0.042 0.000 1.068 68 H CA -1.629 54.465 56.048 0.076 0.000 1.308 68 H CB 1.128 30.928 29.762 0.063 0.000 1.409 68 H HN 0.285 8.610 8.280 0.075 0.000 0.460 69 L N 7.052 128.367 121.223 0.153 0.000 2.268 69 L HA 0.135 4.632 4.340 0.066 -0.117 0.289 69 L C -1.253 175.650 176.870 0.055 0.000 1.064 69 L CA -1.073 53.814 54.840 0.078 0.000 0.824 69 L CB 0.725 42.817 42.059 0.055 0.000 1.202 69 L HN 0.680 8.897 8.230 0.162 0.110 0.433 70 V N 9.885 129.826 119.914 0.045 0.000 2.276 70 V HA -0.098 4.033 4.120 0.018 0.000 0.249 70 V C -1.007 175.097 176.094 0.016 0.000 1.160 70 V CA -0.113 62.202 62.300 0.025 0.000 1.042 70 V CB -0.722 31.115 31.823 0.024 0.000 1.224 70 V HN 0.877 8.991 8.190 0.049 0.106 0.496 71 L N 7.041 128.271 121.223 0.013 0.000 2.410 71 L HA 0.104 4.693 4.340 0.010 -0.243 0.273 71 L C 0.262 177.135 176.870 0.006 0.000 1.152 71 L CA 0.369 55.215 54.840 0.009 0.000 0.855 71 L CB 0.561 42.624 42.059 0.008 0.000 1.129 71 L HN -0.576 7.662 8.230 0.013 0.000 0.463 72 R N 5.794 126.297 120.500 0.005 0.000 2.310 72 R HA 0.149 4.491 4.340 0.003 0.000 0.316 72 R C -1.240 175.062 176.300 0.003 0.000 1.004 72 R CA -0.939 55.163 56.100 0.004 0.000 0.900 72 R CB 0.599 30.902 30.300 0.004 0.000 1.152 72 R HN -0.292 7.981 8.270 0.006 0.000 0.513 73 L N 4.229 125.454 121.223 0.002 0.000 2.371 73 L HA -0.004 4.337 4.340 0.002 0.000 0.272 73 L C 0.070 176.941 176.870 0.002 0.000 1.124 73 L CA -0.154 54.687 54.840 0.002 0.000 0.816 73 L CB 0.819 42.879 42.059 0.001 0.000 1.129 73 L HN 0.296 8.527 8.230 0.002 0.000 0.448 74 R N 2.776 123.277 120.500 0.002 0.000 2.562 74 R HA 0.268 4.609 4.340 0.002 0.000 0.298 74 R C -0.579 175.722 176.300 0.001 0.000 0.961 74 R CA -0.213 55.888 56.100 0.002 0.000 0.881 74 R CB 1.120 31.421 30.300 0.002 0.000 1.159 74 R HN 0.383 8.654 8.270 0.002 0.000 0.450 75 G N 2.941 111.742 108.800 0.001 0.000 3.239 75 G HA2 -0.188 3.772 3.960 0.001 0.000 0.666 75 G HA3 -0.188 3.772 3.960 0.001 0.000 0.666 75 G C -0.986 173.914 174.900 0.001 0.000 1.313 75 G CA -0.677 44.424 45.100 0.001 0.000 1.001 75 G HN 0.433 8.724 8.290 0.001 0.000 0.573 76 G N 0.000 108.800 108.800 0.000 0.000 5.446 76 G HA2 0.000 nan 3.960 nan 0.000 0.244 76 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 76 G CA 0.000 45.100 45.100 0.000 0.000 0.502 76 G HN 0.000 8.290 8.290 0.001 0.000 0.925