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 1h7v_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEIDEGKYEC EACGYIYEPE KGDKFAGIPP GTPFVDLSDS FMCPACRSPK DATA SEQUENCE NQFKSIKKVI 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 4.470 4.480 -0.016 0.000 0.227 1 M C 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 2 E N 0.650 120.841 120.200 -0.015 0.000 2.616 2 E HA 0.387 4.867 4.350 -0.014 -0.139 0.347 2 E C -2.229 174.365 176.600 -0.010 0.000 1.058 2 E CA 0.379 56.772 56.400 -0.013 0.000 0.668 2 E CB 0.385 30.079 29.700 -0.010 0.000 1.401 2 E HN 0.254 8.605 8.360 -0.015 0.000 0.400 3 I N 0.419 120.982 120.570 -0.012 0.000 2.909 3 I HA 0.211 4.379 4.170 -0.004 0.000 0.306 3 I C -3.233 172.879 176.117 -0.008 0.000 1.623 3 I CA -0.120 61.176 61.300 -0.007 0.000 0.936 3 I CB 3.069 41.066 38.000 -0.005 0.000 1.350 3 I HN -0.180 8.021 8.210 -0.016 0.000 0.590 4 D N 0.873 121.274 120.400 0.000 0.000 2.990 4 D HA 0.412 5.193 4.640 -0.008 -0.147 0.227 4 D C -1.272 175.042 176.300 0.023 0.000 1.249 4 D CA -0.143 53.859 54.000 0.003 0.000 0.891 4 D CB 2.119 42.921 40.800 0.003 0.000 1.647 4 D HN -0.046 8.327 8.370 0.005 0.000 0.530 5 E N 2.440 122.664 120.200 0.040 0.000 0.797 5 E HA 0.073 4.466 4.350 0.072 0.000 0.147 5 E C -1.185 175.504 176.600 0.148 0.000 2.388 5 E CA 0.058 56.504 56.400 0.077 0.000 1.405 5 E CB 1.353 31.091 29.700 0.063 0.000 0.888 5 E HN 0.025 8.400 8.360 0.026 0.000 0.846 6 G N -0.049 108.872 108.800 0.201 0.000 3.609 6 G HA2 0.177 4.332 3.960 0.324 0.000 0.280 6 G HA3 0.177 4.457 3.960 0.533 0.000 0.280 6 G C -0.919 174.283 174.900 0.504 0.000 1.155 6 G CA -0.443 44.889 45.100 0.387 0.000 0.876 6 G HN 0.236 8.614 8.290 0.147 0.000 0.535 7 K N 0.868 121.454 120.400 0.310 0.000 2.349 7 K HA 0.074 4.726 4.320 0.279 -0.165 0.288 7 K C -1.349 175.430 176.600 0.297 0.000 1.058 7 K CA 0.345 56.794 56.287 0.270 0.000 0.953 7 K CB 0.440 32.997 32.500 0.095 0.000 0.997 7 K HN -0.725 7.546 8.250 0.187 0.091 0.477 8 Y N 4.284 124.675 120.300 0.152 0.000 2.429 8 Y HA 0.670 5.314 4.550 -0.033 -0.115 0.342 8 Y C -1.159 174.848 175.900 0.179 0.000 1.004 8 Y CA -1.455 56.686 58.100 0.069 0.000 1.075 8 Y CB 3.848 42.234 38.460 -0.123 0.000 1.214 8 Y HN 0.204 8.863 8.280 0.631 0.000 0.455 9 E N 2.149 122.428 120.200 0.133 0.000 2.212 9 E HA 0.728 5.396 4.350 0.148 -0.229 0.268 9 E C -1.659 174.902 176.600 -0.065 0.000 0.902 9 E CA -2.976 53.468 56.400 0.073 0.000 0.779 9 E CB 4.240 33.933 29.700 -0.013 0.000 1.172 9 E HN 1.184 9.422 8.360 -0.023 0.108 0.409 10 C N 7.737 126.936 119.300 -0.168 0.000 2.555 10 C HA 0.132 4.331 4.460 -0.667 -0.139 0.385 10 C C 1.345 176.216 174.990 -0.198 0.000 1.296 10 C CA 0.154 58.927 59.018 -0.408 0.000 1.757 10 C CB -0.968 26.523 27.740 -0.414 0.000 2.445 10 C HN 0.789 8.864 8.230 -0.030 0.137 0.571 11 E N 8.840 128.939 120.200 -0.168 0.000 2.338 11 E HA -0.258 4.044 4.350 -0.080 0.000 0.197 11 E C -0.146 176.402 176.600 -0.086 0.000 1.007 11 E CA 2.582 58.924 56.400 -0.097 0.000 0.849 11 E CB 0.130 29.787 29.700 -0.072 0.000 0.774 11 E HN 0.220 8.466 8.360 -0.190 0.000 0.506 12 A N -1.201 121.551 122.820 -0.114 0.000 1.859 12 A HA -0.064 4.219 4.320 -0.060 0.000 0.212 12 A C 0.544 178.086 177.584 -0.070 0.000 1.238 12 A CA 1.617 53.604 52.037 -0.084 0.000 0.613 12 A CB 0.304 19.245 19.000 -0.097 0.000 0.904 12 A HN 0.174 8.166 8.150 -0.169 0.056 0.457 13 C N -4.836 114.415 119.300 -0.083 0.000 3.038 13 C HA 0.444 4.887 4.460 -0.029 0.000 0.279 13 C C 1.172 176.154 174.990 -0.013 0.000 1.276 13 C CA -0.948 58.048 59.018 -0.037 0.000 1.697 13 C CB 0.856 28.577 27.740 -0.032 0.000 2.032 13 C HN -0.315 7.838 8.230 -0.129 0.000 0.636 14 G N 1.291 110.069 108.800 -0.036 0.000 2.179 14 G HA2 -0.411 3.541 3.960 -0.013 0.000 0.260 14 G HA3 -0.411 3.890 3.960 -0.040 -0.365 0.260 14 G C -0.902 174.013 174.900 0.026 0.000 0.977 14 G CA 0.145 45.234 45.100 -0.018 0.000 0.641 14 G HN 0.194 8.287 8.290 -0.081 0.149 0.533 15 Y N 1.441 121.698 120.300 -0.072 0.000 2.536 15 Y HA -0.311 4.266 4.550 0.046 0.000 0.354 15 Y C -1.125 174.835 175.900 0.100 0.000 1.266 15 Y CA 1.507 59.620 58.100 0.022 0.000 1.494 15 Y CB 0.915 39.389 38.460 0.023 0.000 1.355 15 Y HN -0.706 7.577 8.280 0.112 0.064 0.683 16 I N 1.950 122.154 120.570 -0.611 0.000 2.529 16 I HA 0.285 4.801 4.170 0.181 -0.237 0.284 16 I C -1.636 174.520 176.117 0.065 0.000 1.088 16 I CA -1.544 59.699 61.300 -0.096 0.000 1.062 16 I CB 1.829 39.730 38.000 -0.165 0.000 1.218 16 I HN -0.077 6.843 8.210 -2.149 0.000 0.442 17 Y N 8.359 128.933 120.300 0.458 0.000 2.359 17 Y HA -0.022 4.889 4.550 0.603 0.000 0.334 17 Y C -1.995 174.057 175.900 0.252 0.000 1.058 17 Y CA -1.075 57.309 58.100 0.474 0.000 1.244 17 Y CB 1.854 40.584 38.460 0.449 0.000 1.187 17 Y HN 0.910 9.572 8.280 0.810 0.104 0.510 18 E N 8.046 127.926 120.200 -0.534 0.000 2.145 18 E HA 0.370 4.596 4.350 -0.208 0.000 0.270 18 E C -1.758 174.442 176.600 -0.668 0.000 0.906 18 E CA -3.845 52.306 56.400 -0.415 0.000 0.761 18 E CB 1.581 31.167 29.700 -0.190 0.000 1.116 18 E HN 0.398 8.488 8.360 -0.450 0.000 0.408 19 P HA 0.097 4.588 4.420 -0.247 -0.219 0.220 19 P C 0.987 178.222 177.300 -0.107 0.000 1.152 19 P CA 1.731 64.718 63.100 -0.189 0.000 0.812 19 P CB 0.890 32.619 31.700 0.050 0.000 0.792 20 E N -2.547 117.603 120.200 -0.084 0.000 2.418 20 E HA -0.211 4.123 4.350 -0.027 0.000 0.197 20 E C 0.893 177.459 176.600 -0.057 0.000 1.026 20 E CA 1.913 58.285 56.400 -0.047 0.000 0.862 20 E CB -0.275 29.406 29.700 -0.032 0.000 0.799 20 E HN -0.236 8.072 8.360 -0.086 0.000 0.518 21 K N -4.598 115.745 120.400 -0.095 0.000 2.391 21 K HA 0.090 4.386 4.320 -0.040 0.000 0.197 21 K C -0.314 176.249 176.600 -0.062 0.000 1.087 21 K CA -0.387 55.860 56.287 -0.067 0.000 1.012 21 K CB 2.019 34.479 32.500 -0.066 0.000 0.925 21 K HN -0.835 7.148 8.250 -0.153 0.176 0.547 22 G N -0.344 108.383 108.800 -0.122 0.000 2.756 22 G HA2 -0.312 3.838 3.960 0.019 0.000 0.678 22 G HA3 -0.312 3.651 3.960 -0.015 -0.012 0.678 22 G C -0.905 174.011 174.900 0.026 0.000 1.349 22 G CA -0.618 44.460 45.100 -0.036 0.000 0.847 22 G HN -0.208 7.765 8.290 -0.207 0.192 0.548 23 D N 2.211 122.760 120.400 0.248 0.000 3.038 23 D HA 0.053 4.999 4.640 0.512 0.000 0.243 23 D C 0.379 176.871 176.300 0.319 0.000 1.245 23 D CA -1.149 53.108 54.000 0.429 0.000 0.871 23 D CB -1.382 39.716 40.800 0.497 0.000 1.089 23 D HN 0.226 8.742 8.370 0.243 0.000 0.464 24 K N 0.756 121.288 120.400 0.220 0.000 2.071 24 K HA -0.418 3.970 4.320 0.114 0.000 0.217 24 K C 1.872 178.602 176.600 0.217 0.000 1.054 24 K CA 3.412 59.792 56.287 0.155 0.000 0.937 24 K CB -0.387 32.162 32.500 0.083 0.000 0.719 24 K HN -0.336 7.919 8.250 0.167 0.095 0.454 25 F N -3.267 116.795 119.950 0.186 0.000 2.147 25 F HA -0.278 4.328 4.527 0.132 0.000 0.301 25 F C 0.613 176.479 175.800 0.111 0.000 1.084 25 F CA 2.439 60.538 58.000 0.164 0.000 1.268 25 F CB -0.228 38.924 39.000 0.253 0.000 1.009 25 F HN 0.030 8.603 8.300 0.454 0.000 0.486 26 A N -3.295 119.760 122.820 0.392 0.000 1.896 26 A HA -0.020 4.392 4.320 0.153 0.000 0.213 26 A C -0.040 177.650 177.584 0.177 0.000 1.306 26 A CA 0.823 53.001 52.037 0.234 0.000 0.626 26 A CB 1.496 20.694 19.000 0.329 0.000 0.994 26 A HN -0.097 8.186 8.150 0.444 0.134 0.475 27 G N -2.745 106.165 108.800 0.183 0.000 3.643 27 G HA2 -0.087 3.928 3.960 0.092 0.000 0.232 27 G HA3 -0.087 3.934 3.960 0.101 0.000 0.232 27 G C -2.022 172.940 174.900 0.104 0.000 3.381 27 G CA 0.171 45.341 45.100 0.116 0.000 0.783 27 G HN -0.124 8.219 8.290 0.236 0.088 0.357 28 I N 0.739 121.383 120.570 0.123 0.000 2.730 28 I HA 0.351 4.559 4.170 0.062 0.000 0.298 28 I C -2.337 173.825 176.117 0.075 0.000 1.089 28 I CA -3.942 57.413 61.300 0.092 0.000 1.041 28 I CB 3.467 41.538 38.000 0.117 0.000 1.235 28 I HN -0.827 7.372 8.210 0.153 0.103 0.423 29 P HA 0.348 4.785 4.420 0.029 0.000 0.274 29 P C -2.485 174.831 177.300 0.027 0.000 1.246 29 P CA -1.632 61.487 63.100 0.031 0.000 0.795 29 P CB -0.493 31.218 31.700 0.019 0.000 1.006 30 P HA -0.203 4.326 4.420 -0.018 -0.120 0.274 30 P C 0.132 177.431 177.300 -0.002 0.000 1.246 30 P CA -0.250 62.847 63.100 -0.005 0.000 0.795 30 P CB 0.430 32.124 31.700 -0.009 0.000 1.006 31 G N -1.552 107.242 108.800 -0.011 0.000 2.148 31 G HA2 -0.410 3.552 3.960 0.003 0.000 0.254 31 G HA3 -0.410 3.545 3.960 -0.001 0.005 0.254 31 G C -0.451 174.458 174.900 0.016 0.000 0.981 31 G CA 0.350 45.451 45.100 0.001 0.000 0.670 31 G HN 0.441 8.521 8.290 -0.030 0.192 0.528 32 T N 3.523 118.094 114.554 0.028 0.000 2.749 32 T HA 0.375 4.743 4.350 0.030 0.000 0.287 32 T C -2.166 172.612 174.700 0.130 0.000 0.970 32 T CA -2.368 59.767 62.100 0.058 0.000 0.980 32 T CB 0.748 69.656 68.868 0.066 0.000 0.924 32 T HN -0.607 7.585 8.240 0.015 0.057 0.456 33 P HA 0.168 4.717 4.420 0.216 0.000 0.275 33 P C 0.374 177.705 177.300 0.052 0.000 1.227 33 P CA -0.936 62.244 63.100 0.135 0.000 0.781 33 P CB 0.723 32.464 31.700 0.069 0.000 0.906 34 F N 4.554 124.428 119.950 -0.126 0.000 2.346 34 F HA -0.413 3.299 4.527 -1.359 0.000 0.301 34 F C 0.493 175.885 175.800 -0.680 0.000 1.070 34 F CA 3.443 60.913 58.000 -0.884 0.000 1.407 34 F CB -0.055 38.030 39.000 -1.525 0.000 1.072 34 F HN 0.560 9.081 8.300 0.370 0.000 0.543 35 V N -6.205 113.499 119.914 -0.349 0.000 3.141 35 V HA -0.233 3.694 4.120 -0.322 0.000 0.265 35 V C 0.228 176.112 176.094 -0.348 0.000 1.126 35 V CA 1.555 63.682 62.300 -0.289 0.000 1.141 35 V CB -1.300 30.493 31.823 -0.050 0.000 0.743 35 V HN -0.404 7.656 8.190 -0.116 0.060 0.492 36 D N -0.574 119.610 120.400 -0.359 0.000 2.349 36 D HA 0.003 4.517 4.640 -0.210 0.000 0.215 36 D C 0.146 176.211 176.300 -0.391 0.000 1.016 36 D CA 1.067 54.899 54.000 -0.281 0.000 0.870 36 D CB 0.873 41.567 40.800 -0.176 0.000 0.917 36 D HN 0.039 8.007 8.370 -0.354 0.190 0.524 37 L N 0.136 120.952 121.223 -0.679 0.000 2.439 37 L HA 0.036 4.055 4.340 -0.536 0.000 0.269 37 L C 0.257 176.845 176.870 -0.469 0.000 1.179 37 L CA -0.234 54.169 54.840 -0.728 0.000 0.828 37 L CB 0.795 41.989 42.059 -1.442 0.000 1.106 37 L HN -0.639 6.882 8.230 -0.888 0.176 0.467 38 S N 1.457 117.002 115.700 -0.260 0.000 2.614 38 S HA -0.020 4.356 4.470 -0.157 0.000 0.265 38 S C 0.468 174.996 174.600 -0.119 0.000 1.303 38 S CA -0.588 57.523 58.200 -0.150 0.000 1.000 38 S CB 0.636 63.793 63.200 -0.072 0.000 0.935 38 S HN 0.075 8.267 8.310 -0.197 0.000 0.551 39 D N -0.488 119.865 120.400 -0.078 0.000 2.378 39 D HA -0.150 4.465 4.640 -0.042 0.000 0.222 39 D C 0.502 176.805 176.300 0.005 0.000 0.980 39 D CA 1.782 55.761 54.000 -0.035 0.000 0.907 39 D CB 0.009 40.795 40.800 -0.022 0.000 0.899 39 D HN 0.460 8.785 8.370 -0.074 0.000 0.527 40 S N -3.546 112.155 115.700 0.001 0.000 2.540 40 S HA 0.015 4.486 4.470 0.003 0.000 0.218 40 S C -0.013 174.589 174.600 0.003 0.000 0.977 40 S CA -0.673 57.528 58.200 0.002 0.000 0.918 40 S CB 0.407 63.599 63.200 -0.014 0.000 0.806 40 S HN -0.496 7.725 8.310 -0.014 0.080 0.496 41 F N 3.281 123.146 119.950 -0.142 0.000 2.607 41 F HA -0.110 4.322 4.527 -0.157 0.000 0.374 41 F C -2.003 173.728 175.800 -0.115 0.000 1.104 41 F CA 1.591 59.482 58.000 -0.181 0.000 1.296 41 F CB 1.235 40.033 39.000 -0.335 0.000 1.085 41 F HN -0.630 7.563 8.300 0.115 0.176 0.584 42 M N 6.030 125.016 119.600 -1.023 0.000 2.528 42 M HA 0.488 4.966 4.480 -0.297 -0.176 0.321 42 M C -1.120 174.657 176.300 -0.872 0.000 1.153 42 M CA -2.092 52.824 55.300 -0.640 0.000 0.951 42 M CB 3.759 36.147 32.600 -0.354 0.000 1.705 42 M HN -0.467 7.146 8.290 -1.129 0.000 0.451 43 C N 4.101 123.264 119.300 -0.228 0.000 2.590 43 C HA 0.076 4.644 4.460 0.181 0.000 0.411 43 C C -0.380 174.367 174.990 -0.405 0.000 1.420 43 C CA -1.176 57.804 59.018 -0.063 0.000 1.643 43 C CB 0.909 28.688 27.740 0.065 0.000 2.528 43 C HN 0.651 8.765 8.230 0.015 0.125 0.606 44 P HA -0.073 4.092 4.420 -0.426 0.000 0.233 44 P C -1.441 175.335 177.300 -0.873 0.000 1.167 44 P CA 0.983 63.678 63.100 -0.676 0.000 0.770 44 P CB 0.167 31.461 31.700 -0.677 0.000 0.837 45 A N -3.934 118.438 122.820 -0.745 0.000 1.909 45 A HA 0.135 4.183 4.320 -0.453 0.000 0.210 45 A C 0.748 178.207 177.584 -0.208 0.000 1.273 45 A CA 1.431 53.224 52.037 -0.407 0.000 0.654 45 A CB 0.796 19.739 19.000 -0.095 0.000 0.945 45 A HN -0.532 7.092 8.150 -0.765 0.066 0.471 46 C N -3.838 115.357 119.300 -0.175 0.000 2.974 46 C HA 0.434 4.843 4.460 -0.085 0.000 0.282 46 C C -0.063 174.860 174.990 -0.112 0.000 1.292 46 C CA -1.548 57.404 59.018 -0.109 0.000 1.710 46 C CB -0.170 27.519 27.740 -0.085 0.000 2.036 46 C HN -0.483 7.624 8.230 -0.206 0.000 0.629 47 R N -1.844 118.564 120.500 -0.154 0.000 3.953 47 R HA -0.447 3.916 4.340 -0.192 -0.139 0.340 47 R C -1.025 175.219 176.300 -0.094 0.000 1.195 47 R CA 0.751 56.767 56.100 -0.141 0.000 0.929 47 R CB -2.151 28.086 30.300 -0.106 0.000 1.402 47 R HN 0.111 8.113 8.270 -0.213 0.140 0.540 48 S N -0.991 114.672 115.700 -0.061 0.000 2.608 48 S HA 0.134 4.592 4.470 -0.020 0.000 0.261 48 S C -1.770 172.864 174.600 0.056 0.000 1.314 48 S CA -0.373 57.821 58.200 -0.010 0.000 0.992 48 S CB 0.281 63.462 63.200 -0.031 0.000 0.935 48 S HN -0.665 7.545 8.310 -0.080 0.051 0.564 49 P HA 0.166 4.625 4.420 0.065 0.000 0.275 49 P C 0.501 177.993 177.300 0.318 0.000 1.227 49 P CA -0.277 62.899 63.100 0.126 0.000 0.781 49 P CB 0.885 32.640 31.700 0.092 0.000 0.906 50 K N 4.307 124.924 120.400 0.362 0.000 2.228 50 K HA -0.487 4.380 4.320 0.913 0.000 0.205 50 K C 1.934 178.897 176.600 0.604 0.000 1.045 50 K CA 3.808 60.466 56.287 0.619 0.000 0.931 50 K CB -0.261 32.468 32.500 0.381 0.000 0.727 50 K HN 0.574 8.952 8.250 0.214 0.000 0.458 51 N N -2.836 116.079 118.700 0.358 0.000 2.519 51 N HA -0.183 4.737 4.740 0.299 0.000 0.186 51 N C 1.045 176.711 175.510 0.260 0.000 1.062 51 N CA 2.209 55.426 53.050 0.278 0.000 0.910 51 N CB -0.559 38.026 38.487 0.165 0.000 0.958 51 N HN 0.206 8.706 8.380 0.269 0.042 0.445 52 Q N -2.416 117.556 119.800 0.286 0.000 2.360 52 Q HA 0.093 4.478 4.340 0.075 0.000 0.202 52 Q C -1.357 174.672 176.000 0.048 0.000 0.915 52 Q CA -0.438 55.434 55.803 0.115 0.000 0.943 52 Q CB 0.681 29.436 28.738 0.028 0.000 1.064 52 Q HN 0.444 8.738 8.270 0.383 0.206 0.511 53 F N -0.036 120.008 119.950 0.157 0.000 2.396 53 F HA -0.007 4.693 4.527 0.100 -0.113 0.343 53 F C 0.094 175.882 175.800 -0.019 0.000 1.104 53 F CA 1.155 59.206 58.000 0.085 0.000 1.161 53 F CB 0.818 39.866 39.000 0.080 0.000 1.146 53 F HN -0.210 8.302 8.300 0.673 0.192 0.522 54 K N 3.507 123.916 120.400 0.014 0.000 2.371 54 K HA 0.442 4.662 4.320 -0.168 0.000 0.251 54 K C -1.268 174.961 176.600 -0.618 0.000 0.934 54 K CA -2.250 53.913 56.287 -0.207 0.000 0.798 54 K CB 4.169 36.589 32.500 -0.134 0.000 1.204 54 K HN 0.532 8.785 8.250 0.005 0.000 0.427 55 S N 1.017 116.074 115.700 -1.073 0.000 2.645 55 S HA 0.657 4.351 4.470 -1.627 -0.200 0.266 55 S C 0.593 174.902 174.600 -0.485 0.000 1.258 55 S CA -0.276 57.164 58.200 -1.267 0.000 0.990 55 S CB 0.955 63.420 63.200 -1.224 0.000 0.967 55 S HN 0.353 8.185 8.310 -0.797 0.000 0.556 56 I N -4.519 115.865 120.570 -0.309 0.000 2.778 56 I HA 0.395 4.476 4.170 -0.148 0.000 0.285 56 I C -1.430 174.627 176.117 -0.101 0.000 1.236 56 I CA -1.452 59.756 61.300 -0.153 0.000 1.089 56 I CB -0.805 37.137 38.000 -0.096 0.000 1.601 56 I HN 0.202 8.228 8.210 -0.306 0.000 0.573 57 K N 2.460 122.800 120.400 -0.100 0.000 2.598 57 K HA 0.155 4.669 4.320 -0.038 -0.217 0.226 57 K C -0.661 175.914 176.600 -0.042 0.000 1.156 57 K CA -0.590 55.664 56.287 -0.054 0.000 1.122 57 K CB -0.401 32.070 32.500 -0.048 0.000 1.739 57 K HN -0.024 8.148 8.250 -0.129 0.000 0.472 58 K N 0.941 121.319 120.400 -0.038 0.000 2.508 58 K HA 0.337 4.642 4.320 -0.025 0.000 0.260 58 K C -2.579 174.007 176.600 -0.023 0.000 0.949 58 K CA -1.110 55.159 56.287 -0.030 0.000 0.834 58 K CB 4.686 37.164 32.500 -0.036 0.000 1.365 58 K HN -0.116 8.063 8.250 -0.041 0.046 0.437 59 V N -1.724 118.180 119.914 -0.017 0.000 2.612 59 V HA 0.440 4.551 4.120 -0.015 0.000 0.301 59 V C -1.623 174.464 176.094 -0.012 0.000 1.059 59 V CA -1.334 60.958 62.300 -0.014 0.000 0.886 59 V CB 1.111 32.928 31.823 -0.010 0.000 1.007 59 V HN 0.201 8.381 8.190 -0.017 0.000 0.426 60 I N 0.000 120.563 120.570 -0.012 0.000 2.984 60 I HA 0.000 4.164 4.170 -0.010 0.000 0.288 60 I CA 0.000 61.294 61.300 -0.011 0.000 1.566 60 I CB 0.000 37.993 38.000 -0.012 0.000 1.214 60 I HN 0.000 8.202 8.210 -0.013 0.000 0.494