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 2kcx_1_A DATA FIRST_RESID 1 DATA SEQUENCE SDScDGVEcG PGKAcRMLGG RPRcEcAPDc SGLPARLQVc GSDGATYRDE DATA SEQUENCE cELRAARcRG HPDLSVMYRG RcRK 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 S HA 0.000 4.466 4.470 -0.006 0.000 0.000 1 S C 0.000 174.597 174.600 -0.005 0.000 0.000 1 S CA 0.000 58.197 58.200 -0.006 0.000 0.000 1 S CB 0.000 63.196 63.200 -0.006 0.000 0.000 2 D N 3.325 123.723 120.400 -0.005 0.000 2.506 2 D HA 0.236 4.874 4.640 -0.004 0.000 0.254 2 D C -1.319 174.978 176.300 -0.005 0.000 1.089 2 D CA -0.767 53.230 54.000 -0.004 0.000 1.050 2 D CB 2.631 43.429 40.800 -0.004 0.000 1.221 2 D HN 0.015 8.382 8.370 -0.005 0.000 0.589 3 S N -1.261 114.436 115.700 -0.004 0.000 2.546 3 S HA 0.264 4.731 4.470 -0.005 0.000 0.274 3 S C -0.943 173.655 174.600 -0.004 0.000 1.121 3 S CA -0.855 57.342 58.200 -0.005 0.000 0.887 3 S CB 2.741 65.938 63.200 -0.005 0.000 1.094 3 S HN 0.133 8.441 8.310 -0.004 0.000 0.474 4 c N 2.049 120.646 118.600 -0.004 0.000 2.354 4 c HA 0.166 4.734 4.570 -0.003 0.000 0.381 4 c C -0.345 173.743 174.090 -0.003 0.000 1.240 4 c CA -1.150 55.177 56.329 -0.004 0.000 2.089 4 c CB 1.849 44.357 42.510 -0.004 0.000 2.234 4 c HN 0.501 8.728 8.230 -0.005 0.000 0.544 5 D N 0.633 121.032 120.400 -0.003 0.000 2.479 5 D HA -0.266 4.372 4.640 -0.003 0.000 0.257 5 D C 1.059 177.357 176.300 -0.003 0.000 1.230 5 D CA 2.239 56.237 54.000 -0.003 0.000 0.912 5 D CB 0.026 40.824 40.800 -0.002 0.000 1.130 5 D HN 0.233 8.601 8.370 -0.003 0.000 0.515 6 G N 4.612 113.410 108.800 -0.003 0.000 2.189 6 G HA2 -0.389 3.569 3.960 -0.003 0.000 0.267 6 G HA3 -0.389 3.569 3.960 -0.003 0.000 0.267 6 G C -0.967 173.931 174.900 -0.004 0.000 0.975 6 G CA 0.365 45.463 45.100 -0.003 0.000 0.644 6 G HN 0.345 8.633 8.290 -0.003 0.000 0.537 7 V N 2.440 122.351 119.914 -0.004 0.000 2.370 7 V HA 0.135 4.252 4.120 -0.005 0.000 0.283 7 V C -1.167 174.924 176.094 -0.005 0.000 1.023 7 V CA -0.964 61.333 62.300 -0.005 0.000 0.857 7 V CB 0.669 32.489 31.823 -0.005 0.000 0.985 7 V HN -0.215 7.771 8.190 -0.004 0.202 0.443 8 E N 5.482 125.679 120.200 -0.006 0.000 2.089 8 E HA 0.103 4.450 4.350 -0.006 0.000 0.284 8 E C -1.251 175.345 176.600 -0.007 0.000 1.023 8 E CA -0.694 55.703 56.400 -0.006 0.000 0.819 8 E CB -0.731 28.965 29.700 -0.006 0.000 1.076 8 E HN 0.151 8.508 8.360 -0.006 0.000 0.396 9 c N 2.340 120.936 118.600 -0.007 0.000 0.000 9 c HA 0.193 4.758 4.570 -0.009 0.000 0.000 9 c C -0.365 173.721 174.090 -0.008 0.000 0.000 9 c CA -0.547 55.777 56.329 -0.008 0.000 0.000 9 c CB 3.699 46.204 42.510 -0.008 0.000 0.000 9 c HN 0.247 8.473 8.230 -0.006 0.000 0.000 10 G N -0.976 107.818 108.800 -0.009 0.000 1.676 10 G HA2 -0.148 3.807 3.960 -0.008 0.000 0.199 10 G HA3 -0.148 3.807 3.960 -0.008 0.000 0.199 10 G C -3.214 171.679 174.900 -0.011 0.000 1.990 10 G CA 0.479 45.574 45.100 -0.009 0.000 1.393 10 G HN 0.258 8.426 8.290 -0.010 0.116 0.449 11 P HA -0.194 4.218 4.420 -0.014 0.000 0.262 11 P C -0.197 177.093 177.300 -0.017 0.000 1.455 11 P CA 0.423 63.515 63.100 -0.014 0.000 1.217 11 P CB -1.313 30.380 31.700 -0.013 0.000 1.625 12 G N 3.459 112.248 108.800 -0.018 0.000 2.143 12 G HA2 -0.386 3.798 3.960 -0.023 0.000 0.249 12 G HA3 -0.386 3.559 3.960 -0.025 0.000 0.249 12 G C -1.528 173.360 174.900 -0.020 0.000 0.981 12 G CA 0.298 45.385 45.100 -0.022 0.000 0.665 12 G HN 0.064 8.377 8.290 -0.017 -0.034 0.528 13 K N -0.757 119.633 120.400 -0.016 0.000 2.501 13 K HA 0.835 5.426 4.320 -0.015 -0.281 0.252 13 K C -2.174 174.420 176.600 -0.011 0.000 0.934 13 K CA -1.164 55.115 56.287 -0.014 0.000 0.797 13 K CB 4.221 36.713 32.500 -0.014 0.000 1.270 13 K HN -0.506 7.573 8.250 -0.014 0.163 0.431 14 A N 1.638 124.452 122.820 -0.009 0.000 2.401 14 A HA 0.574 4.890 4.320 -0.007 0.000 0.310 14 A C -2.790 174.790 177.584 -0.007 0.000 1.075 14 A CA -1.420 50.612 52.037 -0.007 0.000 0.746 14 A CB 3.329 22.325 19.000 -0.006 0.000 1.277 14 A HN 0.829 8.973 8.150 -0.010 0.000 0.425 15 c N 0.063 118.659 118.600 -0.006 0.000 2.507 15 c HA 1.093 5.822 4.570 -0.006 -0.162 0.319 15 c C -0.933 173.155 174.090 -0.004 0.000 1.208 15 c CA -2.124 54.201 56.329 -0.005 0.000 1.619 15 c CB 2.557 45.064 42.510 -0.005 0.000 2.230 15 c HN 0.140 8.367 8.230 -0.005 0.000 0.492 16 R N 3.992 124.489 120.500 -0.004 0.000 2.698 16 R HA 0.377 4.716 4.340 -0.003 0.000 0.275 16 R C -1.111 175.187 176.300 -0.003 0.000 1.001 16 R CA -0.823 55.276 56.100 -0.003 0.000 0.896 16 R CB 4.156 34.455 30.300 -0.003 0.000 1.218 16 R HN 0.650 8.917 8.270 -0.004 0.000 0.462 17 M N 4.179 123.778 119.600 -0.003 0.000 2.146 17 M HA -0.079 4.523 4.480 -0.003 -0.123 0.352 17 M C -0.648 175.651 176.300 -0.002 0.000 1.343 17 M CA 0.731 56.029 55.300 -0.002 0.000 1.115 17 M CB 0.128 32.727 32.600 -0.002 0.000 1.657 17 M HN 0.318 8.606 8.290 -0.002 0.000 0.471 18 L N 5.018 126.240 121.223 -0.002 0.000 2.268 18 L HA 0.124 4.463 4.340 -0.002 0.000 0.289 18 L C 1.011 177.880 176.870 -0.002 0.000 1.064 18 L CA -1.000 53.839 54.840 -0.002 0.000 0.824 18 L CB -1.866 40.192 42.059 -0.002 0.000 1.202 18 L HN 0.606 8.755 8.230 -0.003 0.080 0.433 19 G N 7.544 116.343 108.800 -0.002 0.000 3.581 19 G HA2 -0.470 3.489 3.960 -0.001 0.000 0.336 19 G HA3 -0.470 3.489 3.960 -0.001 0.000 0.336 19 G C 0.299 175.198 174.900 -0.002 0.000 1.259 19 G CA 1.200 46.299 45.100 -0.001 0.000 1.001 19 G HN 0.313 8.602 8.290 -0.002 0.000 0.662 20 G N 2.878 111.677 108.800 -0.002 0.000 3.079 20 G HA2 0.049 4.008 3.960 -0.002 0.000 0.233 20 G HA3 0.049 4.008 3.960 -0.002 0.000 0.233 20 G C -0.938 173.960 174.900 -0.002 0.000 1.062 20 G CA -0.245 44.854 45.100 -0.002 0.000 0.809 20 G HN 0.073 8.362 8.290 -0.002 0.000 0.535 21 R N -0.028 120.471 120.500 -0.002 0.000 2.534 21 R HA 0.575 4.913 4.340 -0.002 0.000 0.301 21 R C -3.048 173.250 176.300 -0.003 0.000 0.961 21 R CA -3.435 52.663 56.100 -0.003 0.000 0.871 21 R CB 0.670 30.968 30.300 -0.003 0.000 1.170 21 R HN -0.353 7.916 8.270 -0.002 0.000 0.446 22 P HA 0.195 4.761 4.420 -0.003 -0.148 0.287 22 P C -0.967 176.331 177.300 -0.004 0.000 1.281 22 P CA -0.752 62.346 63.100 -0.003 0.000 0.781 22 P CB 0.629 32.327 31.700 -0.003 0.000 0.903 23 R N 4.054 124.551 120.500 -0.004 0.000 2.732 23 R HA 0.398 4.735 4.340 -0.006 0.000 0.278 23 R C -1.461 174.835 176.300 -0.006 0.000 0.976 23 R CA -2.503 53.594 56.100 -0.005 0.000 0.963 23 R CB 2.774 33.071 30.300 -0.005 0.000 1.150 23 R HN 0.614 8.882 8.270 -0.004 0.000 0.478 24 c N 1.322 119.917 118.600 -0.007 0.000 2.455 24 c HA 0.556 5.279 4.570 -0.008 -0.158 0.320 24 c C -0.780 173.304 174.090 -0.010 0.000 1.226 24 c CA -1.466 54.858 56.329 -0.008 0.000 1.569 24 c CB 1.627 44.131 42.510 -0.009 0.000 2.200 24 c HN 0.475 8.701 8.230 -0.008 0.000 0.491 25 E N 4.598 124.791 120.200 -0.011 0.000 2.317 25 E HA 0.378 4.719 4.350 -0.015 0.000 0.270 25 E C -1.174 175.417 176.600 -0.015 0.000 0.885 25 E CA -2.069 54.324 56.400 -0.013 0.000 0.760 25 E CB 4.540 34.234 29.700 -0.010 0.000 1.227 25 E HN 0.831 9.186 8.360 -0.010 0.000 0.434 26 c N 4.119 122.707 118.600 -0.020 0.000 2.693 26 c HA 0.434 5.251 4.570 -0.023 -0.261 0.393 26 c C -0.371 173.708 174.090 -0.018 0.000 1.348 26 c CA 0.637 56.952 56.329 -0.024 0.000 1.508 26 c CB -2.345 40.144 42.510 -0.036 0.000 2.295 26 c HN 0.707 8.924 8.230 -0.023 0.000 0.605 27 A N 5.577 128.388 122.820 -0.015 0.000 2.354 27 A HA 0.452 4.768 4.320 -0.007 0.000 0.321 27 A C -2.983 174.594 177.584 -0.012 0.000 1.125 27 A CA -2.852 49.179 52.037 -0.010 0.000 0.799 27 A CB 2.086 21.082 19.000 -0.007 0.000 1.293 27 A HN -0.093 7.946 8.150 -0.016 0.101 0.452 28 P HA -0.056 4.352 4.420 -0.019 0.000 0.259 28 P C -1.309 175.983 177.300 -0.012 0.000 1.211 28 P CA -0.160 62.933 63.100 -0.012 0.000 0.810 28 P CB -0.645 31.052 31.700 -0.004 0.000 0.815 29 D N 2.883 123.273 120.400 -0.016 0.000 2.498 29 D HA -0.110 4.524 4.640 -0.011 0.000 0.229 29 D C -0.819 175.473 176.300 -0.013 0.000 1.188 29 D CA -1.253 52.738 54.000 -0.014 0.000 1.028 29 D CB -1.553 39.237 40.800 -0.016 0.000 1.087 29 D HN 0.004 8.361 8.370 -0.021 0.000 0.510 30 c N 3.974 122.569 118.600 -0.009 0.000 2.365 30 c HA 0.079 4.643 4.570 -0.009 0.000 0.412 30 c C 0.286 174.372 174.090 -0.006 0.000 1.023 30 c CA -0.519 55.806 56.329 -0.007 0.000 1.287 30 c CB -2.818 39.690 42.510 -0.004 0.000 1.675 30 c HN 0.002 8.227 8.230 -0.008 0.000 0.520 31 S N 5.486 121.181 115.700 -0.007 0.000 2.305 31 S HA -0.012 4.455 4.470 -0.005 0.000 0.239 31 S C 0.619 175.217 174.600 -0.004 0.000 1.259 31 S CA -0.227 57.970 58.200 -0.006 0.000 0.998 31 S CB 0.900 64.096 63.200 -0.007 0.000 0.967 31 S HN -0.271 8.033 8.310 -0.010 0.000 0.469 32 G N 0.598 109.396 108.800 -0.003 0.000 2.734 32 G HA2 0.005 3.965 3.960 -0.001 0.000 0.287 32 G HA3 0.005 3.965 3.960 -0.001 0.000 0.287 32 G C -1.399 173.500 174.900 -0.001 0.000 0.728 32 G CA 0.693 45.792 45.100 -0.001 0.000 1.999 32 G HN 0.145 8.433 8.290 -0.004 0.000 0.535 33 L N 1.718 122.940 121.223 -0.001 0.000 2.556 33 L HA 0.540 4.881 4.340 0.001 0.000 0.257 33 L C -2.716 174.156 176.870 0.002 0.000 0.955 33 L CA -3.112 51.728 54.840 0.000 0.000 0.850 33 L CB 1.039 43.096 42.059 -0.003 0.000 1.398 33 L HN -0.561 7.647 8.230 -0.001 0.022 0.412 34 P HA 0.168 4.592 4.420 0.006 0.000 0.287 34 P C -0.675 176.629 177.300 0.008 0.000 1.294 34 P CA -0.421 62.683 63.100 0.006 0.000 0.776 34 P CB 0.597 32.302 31.700 0.008 0.000 0.889 35 A N 5.293 128.118 122.820 0.008 0.000 2.265 35 A HA -0.088 4.377 4.320 0.011 -0.139 0.213 35 A C -0.216 177.376 177.584 0.014 0.000 1.255 35 A CA 1.252 53.295 52.037 0.010 0.000 0.862 35 A CB -0.393 18.612 19.000 0.009 0.000 0.852 35 A HN 0.520 8.675 8.150 0.007 0.000 0.484 36 R N -5.461 115.047 120.500 0.013 0.000 2.394 36 R HA -0.014 4.335 4.340 0.015 0.000 0.220 36 R C -0.594 175.716 176.300 0.017 0.000 0.887 36 R CA -0.428 55.681 56.100 0.014 0.000 1.034 36 R CB 0.637 30.944 30.300 0.012 0.000 1.179 36 R HN -0.380 7.771 8.270 0.012 0.126 0.561 37 L N 2.470 123.703 121.223 0.017 0.000 2.342 37 L HA 0.054 4.406 4.340 0.020 0.000 0.285 37 L C -1.048 175.836 176.870 0.023 0.000 1.095 37 L CA -0.993 53.859 54.840 0.019 0.000 0.843 37 L CB 0.161 42.231 42.059 0.018 0.000 1.201 37 L HN -0.774 7.465 8.230 0.015 0.000 0.445 38 Q N 5.621 125.436 119.800 0.025 0.000 2.540 38 Q HA -0.119 4.412 4.340 0.040 -0.168 0.256 38 Q C -0.978 175.036 176.000 0.022 0.000 1.084 38 Q CA 1.170 56.990 55.803 0.028 0.000 0.956 38 Q CB 0.692 29.442 28.738 0.020 0.000 1.303 38 Q HN 0.422 8.706 8.270 0.023 0.000 0.509 39 V N -2.073 117.857 119.914 0.026 0.000 3.000 39 V HA 0.297 4.495 4.120 -0.046 -0.104 0.300 39 V C -3.102 172.984 176.094 -0.013 0.000 1.251 39 V CA -1.667 60.626 62.300 -0.011 0.000 0.972 39 V CB 4.013 35.833 31.823 -0.006 0.000 1.065 39 V HN -0.105 8.118 8.190 0.055 0.000 0.431 40 c N 6.545 125.036 118.600 -0.181 0.000 2.295 40 c HA 0.821 5.586 4.570 -0.041 -0.219 0.331 40 c C -0.093 173.928 174.090 -0.115 0.000 1.280 40 c CA -2.638 53.570 56.329 -0.202 0.000 1.746 40 c CB 0.820 43.003 42.510 -0.545 0.000 2.328 40 c HN 0.659 8.713 8.230 -0.294 0.000 0.521 41 G N 4.304 113.148 108.800 0.074 0.000 2.535 41 G HA2 0.408 4.463 3.960 -0.037 0.000 0.303 41 G HA3 0.408 4.532 3.960 0.097 -0.106 0.303 41 G C 0.409 175.314 174.900 0.008 0.000 1.237 41 G CA -0.820 44.302 45.100 0.037 0.000 0.986 41 G HN 0.055 8.478 8.290 0.221 0.000 0.494 42 S N -1.040 114.657 115.700 -0.005 0.000 2.469 42 S HA -0.269 4.204 4.470 0.006 0.000 0.238 42 S C 0.804 175.404 174.600 -0.001 0.000 0.998 42 S CA 2.754 60.953 58.200 -0.000 0.000 0.957 42 S CB -0.510 62.688 63.200 -0.003 0.000 0.764 42 S HN 0.029 8.326 8.310 -0.021 0.000 0.514 43 D N -1.994 118.405 120.400 -0.001 0.000 2.123 43 D HA -0.112 4.508 4.640 -0.034 0.000 0.200 43 D C 0.953 177.241 176.300 -0.019 0.000 0.976 43 D CA 0.550 54.536 54.000 -0.024 0.000 0.831 43 D CB -0.095 40.671 40.800 -0.056 0.000 0.974 43 D HN -0.191 8.143 8.370 0.019 0.048 0.469 44 G N -1.151 107.642 108.800 -0.012 0.000 2.227 44 G HA2 -0.287 3.659 3.960 -0.023 0.000 0.168 44 G HA3 -0.287 3.660 3.960 -0.022 0.000 0.168 44 G C -1.452 173.408 174.900 -0.067 0.000 1.006 44 G CA -0.569 44.514 45.100 -0.029 0.000 0.684 44 G HN -0.386 7.913 8.290 0.016 0.000 0.489 45 A N 1.513 124.270 122.820 -0.104 0.000 2.312 45 A HA 0.343 4.562 4.320 -0.169 0.000 0.328 45 A C -1.629 175.806 177.584 -0.249 0.000 1.158 45 A CA -1.038 50.865 52.037 -0.223 0.000 0.821 45 A CB 1.999 20.773 19.000 -0.376 0.000 1.170 45 A HN -0.266 8.166 8.150 -0.058 -0.317 0.490 46 T N 5.030 119.451 114.554 -0.221 0.000 2.739 46 T HA 0.211 4.708 4.350 -0.064 -0.186 0.298 46 T C -0.500 174.090 174.700 -0.183 0.000 0.929 46 T CA 0.525 62.543 62.100 -0.138 0.000 1.014 46 T CB -0.533 68.284 68.868 -0.085 0.000 0.914 46 T HN 0.254 8.378 8.240 -0.194 0.000 0.509 47 Y N 7.417 127.683 120.300 -0.058 0.000 2.299 47 Y HA -0.110 4.423 4.550 -0.028 0.000 0.335 47 Y C 1.269 177.152 175.900 -0.028 0.000 1.287 47 Y CA 0.040 58.119 58.100 -0.036 0.000 1.424 47 Y CB 0.879 39.320 38.460 -0.032 0.000 1.326 47 Y HN 0.576 9.032 8.280 0.294 0.000 0.567 48 R N -1.190 119.390 120.500 0.134 0.000 2.127 48 R HA -0.268 4.097 4.340 0.041 0.000 0.238 48 R C -0.352 175.986 176.300 0.063 0.000 1.134 48 R CA 2.097 58.239 56.100 0.069 0.000 0.975 48 R CB -0.572 29.762 30.300 0.057 0.000 0.865 48 R HN 0.535 8.905 8.270 0.167 0.000 0.447 49 D N -9.582 110.865 120.400 0.078 0.000 2.725 49 D HA 0.230 5.078 4.640 0.038 -0.185 0.292 49 D C -0.390 175.923 176.300 0.023 0.000 1.288 49 D CA -1.328 52.698 54.000 0.042 0.000 0.784 49 D CB 1.873 42.689 40.800 0.027 0.000 1.308 49 D HN -1.000 7.422 8.370 0.115 0.017 0.429 50 E N -1.024 119.178 120.200 0.003 0.000 2.086 50 E HA -0.432 3.899 4.350 -0.032 0.000 0.200 50 E C 1.478 178.055 176.600 -0.039 0.000 1.012 50 E CA 3.674 60.061 56.400 -0.021 0.000 0.812 50 E CB 0.085 29.778 29.700 -0.013 0.000 0.743 50 E HN 0.072 8.437 8.360 0.008 0.000 0.453 51 c N -1.470 117.116 118.600 -0.022 0.000 2.466 51 c HA -0.227 4.323 4.570 -0.033 0.000 0.278 51 c C 1.738 175.808 174.090 -0.034 0.000 1.288 51 c CA 2.417 58.731 56.329 -0.026 0.000 1.722 51 c CB -1.978 40.526 42.510 -0.010 0.000 2.017 51 c HN -0.277 8.105 8.230 -0.008 -0.157 0.488 52 E N 1.110 121.302 120.200 -0.013 0.000 2.097 52 E HA -0.379 3.982 4.350 0.019 0.000 0.196 52 E C 1.820 178.355 176.600 -0.108 0.000 1.000 52 E CA 2.944 59.349 56.400 0.007 0.000 0.804 52 E CB -0.764 28.994 29.700 0.097 0.000 0.740 52 E HN -0.376 8.283 8.360 0.004 -0.296 0.454 53 L N -1.165 119.917 121.223 -0.235 0.000 2.017 53 L HA -0.335 3.398 4.340 -1.013 0.000 0.208 53 L C 1.811 178.511 176.870 -0.283 0.000 1.073 53 L CA 3.282 57.817 54.840 -0.508 0.000 0.745 53 L CB -0.173 41.639 42.059 -0.412 0.000 0.894 53 L HN -0.426 7.716 8.230 -0.136 0.006 0.432 54 R N -2.437 117.970 120.500 -0.155 0.000 2.159 54 R HA -0.450 3.833 4.340 -0.095 0.000 0.237 54 R C 2.472 178.727 176.300 -0.074 0.000 1.131 54 R CA 3.396 59.438 56.100 -0.095 0.000 0.982 54 R CB -0.516 29.747 30.300 -0.062 0.000 0.868 54 R HN -0.436 7.685 8.270 -0.133 0.070 0.453 55 A N -0.197 122.581 122.820 -0.070 0.000 1.840 55 A HA -0.104 4.195 4.320 -0.034 0.000 0.214 55 A C 1.456 179.018 177.584 -0.036 0.000 1.198 55 A CA 2.631 54.644 52.037 -0.040 0.000 0.608 55 A CB -0.597 18.393 19.000 -0.015 0.000 0.839 55 A HN -0.127 7.854 8.150 -0.080 0.121 0.443 56 A N -1.204 121.596 122.820 -0.034 0.000 1.986 56 A HA -0.438 3.926 4.320 0.073 0.000 0.220 56 A C 1.493 179.105 177.584 0.047 0.000 1.171 56 A CA 2.959 55.032 52.037 0.059 0.000 0.640 56 A CB -0.843 18.231 19.000 0.123 0.000 0.811 56 A HN -0.336 7.769 8.150 -0.074 0.000 0.451 57 R N -1.975 118.514 120.500 -0.019 0.000 2.112 57 R HA -0.349 4.263 4.340 0.051 -0.242 0.242 57 R C 2.303 178.585 176.300 -0.029 0.000 1.137 57 R CA 3.306 59.402 56.100 -0.006 0.000 0.944 57 R CB -0.132 30.143 30.300 -0.043 0.000 0.857 57 R HN -0.139 8.069 8.270 -0.084 0.012 0.435 58 c N -3.159 115.412 118.600 -0.048 0.000 2.468 58 c HA -0.078 4.464 4.570 -0.047 0.000 0.277 58 c C 2.230 176.266 174.090 -0.090 0.000 1.400 58 c CA 0.474 56.769 56.329 -0.055 0.000 1.770 58 c CB -1.959 40.526 42.510 -0.041 0.000 1.905 58 c HN -0.178 7.933 8.230 -0.045 0.092 0.519 59 R N 1.503 121.928 120.500 -0.124 0.000 2.849 59 R HA -0.118 4.146 4.340 -0.127 0.000 0.238 59 R C -0.192 175.881 176.300 -0.379 0.000 1.403 59 R CA -1.158 54.833 56.100 -0.183 0.000 1.303 59 R CB -2.572 27.652 30.300 -0.126 0.000 1.191 59 R HN -0.197 7.873 8.270 -0.095 0.143 0.533 60 G N -0.824 107.791 108.800 -0.307 0.000 2.140 60 G HA2 -0.323 3.545 3.960 -0.152 0.000 0.211 60 G HA3 -0.323 3.445 3.960 -0.320 0.000 0.211 60 G C -0.525 174.171 174.900 -0.340 0.000 1.013 60 G CA -0.103 44.813 45.100 -0.306 0.000 0.705 60 G HN -0.207 7.841 8.290 -0.190 0.128 0.508 61 H N -1.411 117.657 119.070 -0.003 0.000 2.380 61 H HA 0.515 5.074 4.556 0.004 0.000 0.231 61 H C -1.581 173.736 175.328 -0.017 0.000 1.415 61 H CA -3.131 52.915 56.048 -0.004 0.000 1.433 61 H CB -0.784 28.978 29.762 0.001 0.000 1.544 61 H HN -0.455 7.721 8.280 -0.172 0.000 0.503 62 P HA -0.065 4.367 4.420 0.020 0.000 0.221 62 P C 0.170 177.489 177.300 0.033 0.000 1.150 62 P CA 1.612 64.733 63.100 0.035 0.000 0.800 62 P CB 0.400 32.113 31.700 0.022 0.000 0.787 63 D N -4.233 116.194 120.400 0.045 0.000 2.347 63 D HA -0.080 4.571 4.640 0.018 0.000 0.215 63 D C -0.537 175.772 176.300 0.014 0.000 0.976 63 D CA 0.944 54.960 54.000 0.026 0.000 0.884 63 D CB -0.243 40.573 40.800 0.027 0.000 0.915 63 D HN 0.117 8.501 8.370 0.067 0.026 0.526 64 L N 0.358 121.593 121.223 0.020 0.000 2.530 64 L HA -0.273 4.054 4.340 -0.023 0.000 0.273 64 L C -1.104 175.743 176.870 -0.038 0.000 1.141 64 L CA 0.737 55.567 54.840 -0.017 0.000 0.905 64 L CB -0.335 41.711 42.059 -0.022 0.000 1.202 64 L HN -0.770 7.306 8.230 0.051 0.185 0.473 65 S N 6.160 121.839 115.700 -0.035 0.000 2.599 65 S HA 0.175 4.618 4.470 -0.045 0.000 0.287 65 S C -1.590 172.988 174.600 -0.037 0.000 1.105 65 S CA -1.580 56.600 58.200 -0.034 0.000 0.899 65 S CB 2.973 66.165 63.200 -0.013 0.000 1.100 65 S HN 0.196 8.491 8.310 -0.026 0.000 0.482 66 V N 3.408 123.301 119.914 -0.035 0.000 2.521 66 V HA -0.256 3.831 4.120 -0.055 0.000 0.286 66 V C 0.239 176.334 176.094 0.001 0.000 1.034 66 V CA 1.746 64.027 62.300 -0.031 0.000 1.045 66 V CB 0.164 31.974 31.823 -0.022 0.000 0.974 66 V HN 0.597 8.768 8.190 -0.031 0.000 0.480 67 M N 9.679 129.272 119.600 -0.011 0.000 2.398 67 M HA -0.019 4.528 4.480 0.112 0.000 0.261 67 M C -0.386 176.053 176.300 0.232 0.000 1.125 67 M CA 2.760 58.117 55.300 0.095 0.000 1.183 67 M CB 1.418 34.080 32.600 0.103 0.000 1.322 67 M HN 0.416 8.661 8.290 -0.076 0.000 0.467 68 Y N -7.359 112.952 120.300 0.019 0.000 2.741 68 Y HA 0.279 4.837 4.550 0.013 0.000 0.339 68 Y C -2.284 173.630 175.900 0.023 0.000 1.226 68 Y CA -1.862 56.248 58.100 0.017 0.000 1.072 68 Y CB 0.088 38.556 38.460 0.013 0.000 1.331 68 Y HN -0.678 7.422 8.280 -0.300 0.000 0.453 69 R N -0.418 120.180 120.500 0.163 0.000 2.541 69 R HA 0.060 4.490 4.340 0.013 -0.082 0.263 69 R C 1.242 177.600 176.300 0.096 0.000 1.112 69 R CA -1.375 54.770 56.100 0.075 0.000 1.170 69 R CB 0.442 30.787 30.300 0.075 0.000 1.167 69 R HN 0.139 8.554 8.270 0.242 0.000 0.582 70 G N -1.144 107.687 108.800 0.052 0.000 2.569 70 G HA2 -0.397 3.587 3.960 0.039 0.000 0.259 70 G HA3 -0.397 3.612 3.960 0.081 0.000 0.259 70 G C -1.045 173.877 174.900 0.037 0.000 1.263 70 G CA -0.233 44.900 45.100 0.055 0.000 0.928 70 G HN 0.198 8.416 8.290 0.035 0.093 0.572 71 R N 0.027 120.562 120.500 0.058 0.000 2.491 71 R HA -0.100 4.244 4.340 0.008 0.000 0.283 71 R C 0.469 176.829 176.300 0.100 0.000 1.072 71 R CA -1.234 54.894 56.100 0.047 0.000 1.048 71 R CB -0.233 30.094 30.300 0.046 0.000 0.983 71 R HN 0.032 8.341 8.270 0.066 0.000 0.450 72 c N 5.845 124.462 118.600 0.029 0.000 2.485 72 c HA -0.110 4.466 4.570 0.010 0.000 0.408 72 c C -0.452 173.762 174.090 0.206 0.000 1.034 72 c CA 0.171 56.534 56.329 0.057 0.000 1.267 72 c CB -2.279 40.186 42.510 -0.076 0.000 1.703 72 c HN 0.299 8.520 8.230 -0.015 0.000 0.530 73 R N 5.469 126.170 120.500 0.334 0.000 2.357 73 R HA 0.196 4.601 4.340 0.108 0.000 0.296 73 R C -0.499 175.869 176.300 0.114 0.000 1.052 73 R CA -0.652 55.544 56.100 0.159 0.000 0.988 73 R CB 1.283 31.641 30.300 0.096 0.000 1.025 73 R HN -0.139 8.482 8.270 0.584 0.000 0.469 74 K N 0.000 120.438 120.400 0.063 0.000 0.000 74 K HA 0.000 4.339 4.320 0.032 0.000 0.000 74 K CA 0.000 56.306 56.287 0.032 0.000 0.000 74 K CB 0.000 32.520 32.500 0.034 0.000 0.000 74 K HN 0.000 8.284 8.250 0.056 0.000 0.000