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 1nrb_1_A DATA FIRST_RESID 1 DATA SEQUENCE KKDGYPVDSG NcKYEcLKDD YcNDLcLERK ADKGYcYWGK VScYcYGLPD DATA SEQUENCE NSPTKTSGKc NPA 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 K HA 0.000 4.307 4.320 -0.022 0.000 0.191 1 K C 0.000 176.590 176.600 -0.017 0.000 0.988 1 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 1 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 2 K N -1.842 118.535 120.400 -0.038 0.000 2.685 2 K HA 0.235 4.546 4.320 -0.014 0.000 0.290 2 K C -2.692 173.827 176.600 -0.134 0.000 1.018 2 K CA -1.531 54.725 56.287 -0.052 0.000 0.860 2 K CB 2.805 35.272 32.500 -0.055 0.000 1.498 2 K HN 0.320 8.540 8.250 -0.051 0.000 0.390 3 D N -0.071 120.222 120.400 -0.180 0.000 2.387 3 D HA 0.257 4.640 4.640 -0.590 -0.097 0.255 3 D C 0.472 176.380 176.300 -0.654 0.000 1.081 3 D CA -1.045 52.647 54.000 -0.514 0.000 0.994 3 D CB 1.721 42.220 40.800 -0.502 0.000 1.127 3 D HN -0.051 8.268 8.370 -0.085 0.000 0.513 4 G N -2.083 105.951 108.800 -1.276 0.000 2.356 4 G HA2 -0.004 3.414 3.960 -0.902 0.000 0.288 4 G HA3 -0.004 3.653 3.960 -0.505 0.000 0.288 4 G C -3.076 171.152 174.900 -1.120 0.000 1.302 4 G CA -0.041 44.455 45.100 -1.006 0.000 0.887 4 G HN -0.149 7.013 8.290 -1.879 0.000 0.521 5 Y N -0.967 119.124 120.300 -0.350 0.000 2.454 5 Y HA 0.572 5.095 4.550 -0.290 -0.147 0.345 5 Y C -1.555 174.178 175.900 -0.278 0.000 0.970 5 Y CA -3.044 54.901 58.100 -0.260 0.000 1.204 5 Y CB 0.486 38.868 38.460 -0.131 0.000 1.122 5 Y HN 0.152 8.358 8.280 -0.124 0.000 0.514 6 P HA -0.038 4.284 4.420 -0.163 0.000 0.264 6 P C -1.210 175.730 177.300 -0.601 0.000 1.236 6 P CA -0.435 62.535 63.100 -0.217 0.000 0.811 6 P CB -0.909 30.810 31.700 0.032 0.000 0.840 7 V N -0.236 119.417 119.914 -0.434 0.000 2.481 7 V HA 0.148 3.954 4.120 -0.746 -0.135 0.286 7 V C -0.479 175.379 176.094 -0.394 0.000 1.042 7 V CA -2.823 59.172 62.300 -0.509 0.000 0.928 7 V CB 1.863 33.535 31.823 -0.251 0.000 0.986 7 V HN -0.121 7.919 8.190 -0.250 0.000 0.462 8 D N 3.487 123.676 120.400 -0.351 0.000 2.111 8 D HA -0.120 4.643 4.640 0.205 0.000 0.247 8 D C 1.499 177.799 176.300 -0.000 0.000 1.266 8 D CA 0.568 54.584 54.000 0.028 0.000 0.959 8 D CB 0.586 41.487 40.800 0.167 0.000 1.258 8 D HN -0.368 7.638 8.370 -0.472 0.081 0.534 9 S N -1.835 113.885 115.700 0.034 0.000 2.383 9 S HA -0.124 4.349 4.470 0.006 0.000 0.227 9 S C 0.830 175.424 174.600 -0.009 0.000 1.026 9 S CA 2.167 60.374 58.200 0.011 0.000 0.981 9 S CB -0.160 63.052 63.200 0.020 0.000 0.818 9 S HN 0.160 8.510 8.310 0.067 0.000 0.472 10 G N -1.539 107.255 108.800 -0.010 0.000 3.233 10 G HA2 -0.017 3.931 3.960 -0.020 0.000 0.227 10 G HA3 -0.017 3.933 3.960 -0.015 0.000 0.227 10 G C -1.268 173.606 174.900 -0.044 0.000 1.175 10 G CA -1.087 44.000 45.100 -0.022 0.000 0.781 10 G HN -0.798 7.909 8.290 0.002 -0.416 0.542 11 N N -2.890 115.771 118.700 -0.066 0.000 2.862 11 N HA -0.407 4.262 4.740 -0.118 0.000 0.246 11 N C -2.334 173.103 175.510 -0.123 0.000 1.101 11 N CA 1.061 54.052 53.050 -0.098 0.000 0.679 11 N CB -1.748 36.694 38.487 -0.076 0.000 0.986 11 N HN -0.456 7.712 8.380 -0.061 0.175 0.557 12 c N -0.216 118.296 118.600 -0.147 0.000 2.136 12 c HA 0.195 4.699 4.570 -0.109 0.000 0.381 12 c C -0.114 173.806 174.090 -0.283 0.000 1.039 12 c CA -2.274 53.972 56.329 -0.138 0.000 1.491 12 c CB -1.161 41.327 42.510 -0.037 0.000 1.663 12 c HN -0.103 8.307 8.230 -0.145 -0.267 0.470 13 K N 3.809 124.048 120.400 -0.268 0.000 2.440 13 K HA -0.275 3.930 4.320 -0.447 -0.154 0.275 13 K C -0.304 176.159 176.600 -0.227 0.000 1.082 13 K CA 0.260 56.358 56.287 -0.314 0.000 1.135 13 K CB -1.199 31.180 32.500 -0.202 0.000 0.864 13 K HN -0.013 8.115 8.250 -0.204 0.000 0.479 14 Y N 4.781 125.069 120.300 -0.020 0.000 2.828 14 Y HA -0.259 4.300 4.550 0.015 0.000 0.364 14 Y C 0.329 176.206 175.900 -0.038 0.000 1.277 14 Y CA 0.203 58.291 58.100 -0.021 0.000 1.713 14 Y CB -2.306 36.116 38.460 -0.062 0.000 1.278 14 Y HN -0.176 7.530 8.280 -0.956 0.000 0.502 15 E N 3.232 123.509 120.200 0.128 0.000 2.416 15 E HA -0.134 4.207 4.350 -0.014 0.000 0.254 15 E C -0.898 175.782 176.600 0.133 0.000 1.241 15 E CA 0.072 56.502 56.400 0.050 0.000 0.969 15 E CB 0.933 30.635 29.700 0.004 0.000 0.999 15 E HN -0.420 8.027 8.360 0.145 0.000 0.481 16 c N -0.586 118.072 118.600 0.096 0.000 3.332 16 c HA 0.457 5.446 4.570 0.699 0.000 0.329 16 c C -1.244 173.030 174.090 0.307 0.000 1.434 16 c CA -1.423 55.098 56.329 0.320 0.000 1.314 16 c CB 2.756 45.356 42.510 0.150 0.000 1.664 16 c HN 0.087 8.286 8.230 -0.052 0.000 0.457 17 L N -5.049 116.453 121.223 0.465 0.000 2.840 17 L HA 0.325 5.059 4.340 0.657 0.000 0.249 17 L C -1.013 176.158 176.870 0.501 0.000 1.119 17 L CA 0.846 55.984 54.840 0.497 0.000 0.930 17 L CB 0.577 42.825 42.059 0.315 0.000 1.295 17 L HN 0.261 8.846 8.230 0.592 0.000 0.534 18 K N -0.825 119.832 120.400 0.428 0.000 2.527 18 K HA 0.182 4.672 4.320 0.284 0.000 0.260 18 K C -0.664 176.119 176.600 0.305 0.000 0.937 18 K CA -1.429 55.046 56.287 0.313 0.000 0.826 18 K CB 3.699 36.332 32.500 0.222 0.000 1.359 18 K HN -0.949 7.583 8.250 0.469 0.000 0.434 19 D N 2.586 123.134 120.400 0.247 0.000 2.182 19 D HA -0.401 4.482 4.640 0.280 -0.075 0.201 19 D C 0.863 177.283 176.300 0.200 0.000 0.986 19 D CA 3.416 57.557 54.000 0.236 0.000 0.847 19 D CB -0.022 40.893 40.800 0.190 0.000 0.942 19 D HN 0.495 8.989 8.370 0.206 0.000 0.467 20 D N -2.148 118.362 120.400 0.184 0.000 2.117 20 D HA -0.348 4.375 4.640 0.138 0.000 0.197 20 D C 1.783 178.214 176.300 0.218 0.000 0.987 20 D CA 3.024 57.123 54.000 0.166 0.000 0.829 20 D CB -1.193 39.691 40.800 0.140 0.000 0.961 20 D HN 0.444 8.904 8.370 0.176 0.016 0.460 21 Y N 0.362 120.724 120.300 0.103 0.000 2.224 21 Y HA -0.346 4.242 4.550 0.063 0.000 0.289 21 Y C 1.421 177.374 175.900 0.089 0.000 1.146 21 Y CA 2.019 60.171 58.100 0.086 0.000 1.182 21 Y CB -0.121 38.397 38.460 0.098 0.000 0.983 21 Y HN -0.700 7.699 8.280 0.343 0.087 0.524 22 c N -1.546 117.001 118.600 -0.088 0.000 2.466 22 c HA -0.263 4.039 4.570 -0.446 0.000 0.278 22 c C 2.258 176.307 174.090 -0.069 0.000 1.288 22 c CA 2.972 59.184 56.329 -0.195 0.000 1.722 22 c CB -1.953 40.544 42.510 -0.021 0.000 2.017 22 c HN -0.469 7.729 8.230 0.101 0.093 0.488 23 N N 0.627 119.351 118.700 0.040 0.000 2.043 23 N HA -0.316 4.605 4.740 0.059 -0.145 0.193 23 N C 1.851 177.384 175.510 0.039 0.000 1.037 23 N CA 3.596 56.682 53.050 0.060 0.000 0.851 23 N CB -0.115 38.429 38.487 0.096 0.000 1.027 23 N HN -0.196 8.236 8.380 0.087 0.000 0.422 24 D N 0.425 120.864 120.400 0.065 0.000 2.081 24 D HA -0.286 4.387 4.640 0.054 0.000 0.194 24 D C 2.216 178.535 176.300 0.032 0.000 0.986 24 D CA 3.018 57.060 54.000 0.069 0.000 0.837 24 D CB -0.099 40.777 40.800 0.126 0.000 0.985 24 D HN -0.369 8.059 8.370 0.096 0.000 0.448 25 L N -0.825 120.413 121.223 0.025 0.000 2.197 25 L HA -0.376 3.954 4.340 -0.016 0.000 0.215 25 L C 1.982 178.800 176.870 -0.086 0.000 1.095 25 L CA 3.014 57.820 54.840 -0.057 0.000 0.764 25 L CB -0.247 41.679 42.059 -0.223 0.000 0.897 25 L HN -0.379 7.903 8.230 0.088 0.000 0.436 26 c N -1.346 117.210 118.600 -0.073 0.000 2.453 26 c HA -0.303 4.224 4.570 -0.071 0.000 0.277 26 c C 2.496 176.565 174.090 -0.034 0.000 1.262 26 c CA 3.885 60.178 56.329 -0.061 0.000 1.718 26 c CB -1.799 40.679 42.510 -0.054 0.000 2.031 26 c HN -0.142 7.820 8.230 -0.070 0.226 0.480 27 L N -0.644 120.572 121.223 -0.012 0.000 2.083 27 L HA -0.233 4.385 4.340 0.001 -0.278 0.209 27 L C 3.394 180.258 176.870 -0.011 0.000 1.083 27 L CA 2.889 57.727 54.840 -0.002 0.000 0.752 27 L CB -0.216 41.850 42.059 0.012 0.000 0.899 27 L HN 0.134 8.274 8.230 -0.004 0.088 0.433 28 E N -0.112 120.076 120.200 -0.020 0.000 2.077 28 E HA -0.278 4.061 4.350 -0.018 0.000 0.193 28 E C 1.680 178.261 176.600 -0.032 0.000 0.989 28 E CA 2.471 58.855 56.400 -0.028 0.000 0.800 28 E CB -0.119 29.555 29.700 -0.043 0.000 0.746 28 E HN -0.448 7.886 8.360 -0.020 0.014 0.452 29 R N -5.837 114.641 120.500 -0.037 0.000 2.293 29 R HA -0.129 4.203 4.340 -0.012 0.000 0.219 29 R C 0.318 176.608 176.300 -0.016 0.000 1.091 29 R CA 0.237 56.327 56.100 -0.017 0.000 1.004 29 R CB 0.006 30.313 30.300 0.010 0.000 0.865 29 R HN -0.512 7.731 8.270 -0.046 0.000 0.469 30 K N -5.852 114.537 120.400 -0.019 0.000 3.227 30 K HA -0.287 4.027 4.320 -0.010 0.000 0.258 30 K C -2.304 174.286 176.600 -0.017 0.000 1.364 30 K CA 0.199 56.477 56.287 -0.015 0.000 0.792 30 K CB -1.790 30.701 32.500 -0.014 0.000 1.879 30 K HN -0.326 7.703 8.250 -0.020 0.209 0.527 31 A N -1.782 121.025 122.820 -0.022 0.000 2.306 31 A HA 0.129 4.482 4.320 -0.017 -0.043 0.314 31 A C -0.923 176.670 177.584 0.014 0.000 1.164 31 A CA -1.156 50.871 52.037 -0.016 0.000 0.822 31 A CB 2.255 21.227 19.000 -0.048 0.000 1.130 31 A HN -0.427 7.708 8.150 -0.024 0.000 0.496 32 D N 3.478 123.899 120.400 0.035 0.000 2.097 32 D HA -0.126 4.530 4.640 0.027 0.000 0.197 32 D C -0.097 176.235 176.300 0.054 0.000 0.984 32 D CA 2.405 56.429 54.000 0.040 0.000 0.826 32 D CB 0.928 41.755 40.800 0.044 0.000 0.973 32 D HN 0.103 8.498 8.370 0.041 0.000 0.460 33 K N -5.863 114.593 120.400 0.094 0.000 2.568 33 K HA 0.261 4.632 4.320 0.084 0.000 0.273 33 K C -2.344 174.389 176.600 0.221 0.000 0.951 33 K CA -1.069 55.286 56.287 0.114 0.000 0.854 33 K CB 3.233 35.778 32.500 0.075 0.000 1.424 33 K HN -0.524 7.802 8.250 0.128 0.000 0.427 34 G N -1.836 107.079 108.800 0.191 0.000 2.755 34 G HA2 0.532 4.736 3.960 0.405 0.000 0.297 34 G HA3 0.532 4.531 3.960 0.007 -0.035 0.297 34 G C -2.612 172.373 174.900 0.141 0.000 1.441 34 G CA -0.066 45.134 45.100 0.166 0.000 0.964 34 G HN -0.178 8.199 8.290 0.145 0.000 0.540 35 Y N -1.771 118.690 120.300 0.268 0.000 2.833 35 Y HA 0.816 5.689 4.550 0.136 -0.241 0.323 35 Y C -2.086 173.929 175.900 0.193 0.000 1.220 35 Y CA -3.538 54.670 58.100 0.180 0.000 1.174 35 Y CB 1.396 39.940 38.460 0.141 0.000 1.404 35 Y HN -0.103 7.829 8.280 -0.580 0.000 0.607 36 c N -0.691 118.227 118.600 0.529 0.000 2.271 36 c HA 0.275 5.030 4.570 0.309 0.000 0.323 36 c C -1.309 173.154 174.090 0.621 0.000 1.245 36 c CA -1.031 55.565 56.329 0.444 0.000 1.548 36 c CB -0.933 41.814 42.510 0.396 0.000 2.214 36 c HN 0.036 8.673 8.230 0.563 -0.069 0.477 37 Y N 9.126 129.707 120.300 0.469 0.000 2.595 37 Y HA 0.092 4.918 4.550 0.460 0.000 0.347 37 Y C -1.341 174.760 175.900 0.334 0.000 1.025 37 Y CA -2.255 56.112 58.100 0.446 0.000 1.295 37 Y CB -0.496 38.227 38.460 0.439 0.000 1.147 37 Y HN 0.026 8.652 8.280 0.577 0.000 0.515 38 W N 7.866 129.458 121.300 0.488 0.000 1.813 38 W HA -0.223 4.566 4.660 0.216 0.000 0.283 38 W C 0.804 177.444 176.519 0.201 0.000 0.901 38 W CA 3.196 60.704 57.345 0.271 0.000 1.032 38 W CB 0.488 30.064 29.460 0.193 0.000 1.137 38 W HN -0.694 7.980 8.180 0.823 0.000 0.494 39 G N -2.924 106.176 108.800 0.499 0.000 2.385 39 G HA2 -0.453 3.654 3.960 0.246 0.000 0.284 39 G HA3 -0.453 3.610 3.960 0.172 0.000 0.284 39 G C -1.551 173.382 174.900 0.056 0.000 0.899 39 G CA 0.302 45.540 45.100 0.231 0.000 1.204 39 G HN -0.048 8.628 8.290 0.643 0.000 0.486 40 K N -6.519 113.912 120.400 0.052 0.000 3.490 40 K HA -0.356 3.874 4.320 -0.151 0.000 0.273 40 K C -1.329 175.172 176.600 -0.164 0.000 0.916 40 K CA 0.675 56.910 56.287 -0.086 0.000 0.718 40 K CB -1.393 31.078 32.500 -0.048 0.000 1.477 40 K HN -0.051 8.313 8.250 0.178 -0.008 0.452 41 V N -2.610 117.185 119.914 -0.198 0.000 5.999 41 V HA 0.159 4.085 4.120 -0.323 0.000 0.092 41 V C -1.501 174.458 176.094 -0.226 0.000 1.004 41 V CA -1.544 60.597 62.300 -0.264 0.000 1.274 41 V CB 2.645 34.296 31.823 -0.286 0.000 2.420 41 V HN -0.078 7.931 8.190 -0.199 0.062 0.342 42 S N -4.464 111.193 115.700 -0.070 0.000 2.806 42 S HA 0.092 4.517 4.470 -0.075 0.000 0.294 42 S C -2.203 172.530 174.600 0.222 0.000 1.239 42 S CA -0.593 57.615 58.200 0.013 0.000 1.052 42 S CB 0.890 64.070 63.200 -0.032 0.000 1.332 42 S HN -0.471 7.881 8.310 0.070 0.000 0.516 43 c N 0.547 119.250 118.600 0.172 0.000 2.604 43 c HA 0.226 4.874 4.570 0.130 0.000 0.396 43 c C -1.083 173.084 174.090 0.128 0.000 1.282 43 c CA 1.519 57.916 56.329 0.113 0.000 2.292 43 c CB 0.395 42.879 42.510 -0.043 0.000 2.633 43 c HN -0.082 8.213 8.230 0.109 0.000 0.620 44 Y N 3.568 123.711 120.300 -0.261 0.000 2.329 44 Y HA 0.357 4.624 4.550 -0.705 -0.140 0.328 44 Y C -1.895 173.604 175.900 -0.668 0.000 0.992 44 Y CA -0.693 57.023 58.100 -0.640 0.000 1.151 44 Y CB 2.923 40.873 38.460 -0.850 0.000 1.150 44 Y HN 0.313 8.553 8.280 -0.066 0.000 0.450 45 c N 5.198 123.219 118.600 -0.964 0.000 2.423 45 c HA 0.359 4.748 4.570 -0.302 0.000 0.378 45 c C -1.593 171.954 174.090 -0.904 0.000 1.244 45 c CA -1.643 54.323 56.329 -0.605 0.000 1.978 45 c CB 3.226 45.523 42.510 -0.355 0.000 2.252 45 c HN 0.342 7.865 8.230 -1.178 0.000 0.526 46 Y N -1.614 118.552 120.300 -0.223 0.000 2.317 46 Y HA 0.088 4.673 4.550 -0.177 -0.142 0.325 46 Y C -0.480 175.366 175.900 -0.091 0.000 1.066 46 Y CA -0.727 57.291 58.100 -0.137 0.000 1.203 46 Y CB 1.603 40.042 38.460 -0.036 0.000 1.127 46 Y HN 0.232 8.507 8.280 -0.008 0.000 0.451 47 G N 0.568 109.369 108.800 0.000 0.000 2.173 47 G HA2 -0.336 3.631 3.960 0.012 0.000 0.142 47 G HA3 -0.336 3.710 3.960 0.023 -0.072 0.142 47 G C -1.184 173.691 174.900 -0.040 0.000 1.019 47 G CA -0.197 44.904 45.100 0.002 0.000 0.699 47 G HN 0.009 8.149 8.290 -0.074 0.106 0.495 48 L N 0.643 121.811 121.223 -0.092 0.000 2.479 48 L HA 0.005 4.304 4.340 -0.069 0.000 0.270 48 L C -1.514 175.321 176.870 -0.059 0.000 1.236 48 L CA -1.311 53.475 54.840 -0.090 0.000 0.823 48 L CB -0.819 41.154 42.059 -0.145 0.000 1.098 48 L HN -0.516 7.630 8.230 -0.140 0.000 0.500 49 P HA -0.039 4.367 4.420 -0.023 0.000 0.268 49 P C 0.414 177.693 177.300 -0.035 0.000 1.208 49 P CA 0.138 63.220 63.100 -0.030 0.000 0.777 49 P CB 0.414 32.101 31.700 -0.021 0.000 0.875 50 D N 2.234 122.619 120.400 -0.025 0.000 2.108 50 D HA -0.382 4.242 4.640 -0.027 0.000 0.190 50 D C 1.180 177.464 176.300 -0.027 0.000 0.995 50 D CA 3.945 57.931 54.000 -0.024 0.000 0.834 50 D CB -0.052 40.739 40.800 -0.015 0.000 0.967 50 D HN 0.414 8.772 8.370 -0.019 0.000 0.446 51 N N -4.397 114.290 118.700 -0.021 0.000 2.434 51 N HA -0.106 4.621 4.740 -0.021 0.000 0.196 51 N C -0.701 174.794 175.510 -0.025 0.000 1.183 51 N CA -0.480 52.558 53.050 -0.021 0.000 0.849 51 N CB -1.600 36.878 38.487 -0.014 0.000 0.992 51 N HN -0.037 8.333 8.380 -0.017 0.000 0.460 52 S N 2.450 118.132 115.700 -0.032 0.000 2.593 52 S HA -0.098 4.360 4.470 -0.020 0.000 0.300 52 S C -0.939 173.636 174.600 -0.041 0.000 1.267 52 S CA -0.721 57.459 58.200 -0.033 0.000 1.065 52 S CB 0.721 63.892 63.200 -0.049 0.000 0.807 52 S HN -0.522 7.524 8.310 -0.034 0.243 0.499 53 P HA 0.128 4.525 4.420 -0.039 0.000 0.269 53 P C -1.394 175.862 177.300 -0.073 0.000 1.252 53 P CA 0.022 63.096 63.100 -0.043 0.000 0.780 53 P CB -0.419 31.262 31.700 -0.032 0.000 0.829 54 T N 0.574 115.086 114.554 -0.070 0.000 2.910 54 T HA 0.357 4.856 4.350 -0.113 -0.217 0.287 54 T C -0.279 174.388 174.700 -0.056 0.000 1.050 54 T CA -2.867 59.186 62.100 -0.078 0.000 1.011 54 T CB 3.099 71.924 68.868 -0.071 0.000 1.195 54 T HN -0.291 7.916 8.240 -0.055 0.000 0.540 55 K N 1.453 121.831 120.400 -0.037 0.000 2.511 55 K HA -0.193 4.350 4.320 -0.083 -0.273 0.277 55 K C 0.300 176.881 176.600 -0.033 0.000 1.025 55 K CA 1.520 57.777 56.287 -0.050 0.000 1.112 55 K CB -0.359 32.109 32.500 -0.053 0.000 0.859 55 K HN -0.160 8.085 8.250 -0.008 0.000 0.485 56 T N 5.069 119.597 114.554 -0.045 0.000 3.409 56 T HA 0.147 4.484 4.350 -0.022 0.000 0.242 56 T C -1.128 173.551 174.700 -0.035 0.000 1.000 56 T CA 1.077 63.158 62.100 -0.032 0.000 1.180 56 T CB 2.288 71.138 68.868 -0.031 0.000 1.210 56 T HN -0.177 8.199 8.240 -0.058 -0.171 0.373 57 S N 0.925 116.601 115.700 -0.041 0.000 2.751 57 S HA 0.206 4.650 4.470 -0.044 0.000 0.148 57 S C -1.141 173.433 174.600 -0.042 0.000 1.057 57 S CA 0.196 58.373 58.200 -0.040 0.000 1.103 57 S CB -0.136 63.046 63.200 -0.030 0.000 1.709 57 S HN -0.133 8.151 8.310 -0.043 0.000 0.484 58 G N 0.657 109.425 108.800 -0.053 0.000 2.788 58 G HA2 0.147 4.081 3.960 -0.043 0.000 0.293 58 G HA3 0.147 4.077 3.960 -0.050 0.000 0.293 58 G C -2.135 172.728 174.900 -0.063 0.000 1.392 58 G CA -0.309 44.760 45.100 -0.051 0.000 0.810 58 G HN -0.348 7.905 8.290 -0.062 0.000 0.508 59 K N -2.639 117.726 120.400 -0.058 0.000 2.734 59 K HA 0.078 4.351 4.320 -0.079 0.000 0.200 59 K C -1.032 175.533 176.600 -0.059 0.000 1.120 59 K CA -0.838 55.411 56.287 -0.064 0.000 1.067 59 K CB -0.110 32.358 32.500 -0.054 0.000 0.771 59 K HN 0.216 8.437 8.250 -0.049 0.000 0.481 60 c N -0.075 118.491 118.600 -0.058 0.000 2.299 60 c HA -0.275 4.436 4.570 -0.047 -0.169 0.261 60 c C -1.113 172.959 174.090 -0.031 0.000 0.903 60 c CA 0.307 56.608 56.329 -0.047 0.000 2.904 60 c CB -2.187 40.293 42.510 -0.051 0.000 1.688 60 c HN 0.075 8.268 8.230 -0.061 0.000 0.349 61 N N 6.793 125.479 118.700 -0.024 0.000 2.371 61 N HA 0.347 5.078 4.740 -0.016 0.000 0.291 61 N C -2.723 172.781 175.510 -0.010 0.000 1.053 61 N CA -2.058 50.982 53.050 -0.017 0.000 0.870 61 N CB 3.250 41.726 38.487 -0.019 0.000 1.503 61 N HN -0.007 8.358 8.380 -0.026 0.000 0.485 62 P HA 0.088 4.509 4.420 0.002 0.000 0.264 62 P C -1.049 176.249 177.300 -0.003 0.000 1.229 62 P CA 0.297 63.397 63.100 -0.001 0.000 0.780 62 P CB -0.350 31.351 31.700 0.001 0.000 0.808 63 A N 0.000 122.819 122.820 -0.002 0.000 2.254 63 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 63 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 63 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 63 A HN 0.000 8.150 8.150 -0.001 0.000 0.486