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 1gat_1_A DATA FIRST_RESID 1 DATA SEQUENCE KRAGTVCSNC QTSTTTLWRR SPMGDPVCNA CGLYYKLHQV NRPLTMRKDG DATA SEQUENCE IQTRNRKVSS 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 4.333 4.320 0.022 0.000 0.191 1 K C 0.000 176.585 176.600 -0.025 0.000 0.988 1 K CA 0.000 56.289 56.287 0.004 0.000 0.838 1 K CB 0.000 32.494 32.500 -0.009 0.000 1.064 2 R N 1.162 121.664 120.500 0.003 0.000 2.466 2 R HA 0.135 4.346 4.340 -0.215 0.000 0.279 2 R C -0.639 175.632 176.300 -0.049 0.000 0.976 2 R CA -1.327 54.717 56.100 -0.092 0.000 1.081 2 R CB 0.050 30.346 30.300 -0.005 0.000 1.215 2 R HN 0.195 8.501 8.270 0.061 0.000 0.546 3 A N -0.042 122.773 122.820 -0.008 0.000 2.473 3 A HA -0.114 4.232 4.320 0.043 0.000 0.282 3 A C 0.051 177.613 177.584 -0.035 0.000 1.163 3 A CA 1.193 53.234 52.037 0.006 0.000 0.827 3 A CB -1.159 17.848 19.000 0.012 0.000 1.098 3 A HN 0.023 8.088 8.150 -0.005 0.082 0.515 4 G N 4.440 113.218 108.800 -0.037 0.000 2.428 4 G HA2 -0.257 3.683 3.960 -0.033 0.000 0.199 4 G HA3 -0.257 3.661 3.960 -0.070 0.000 0.199 4 G C -0.033 174.793 174.900 -0.124 0.000 1.005 4 G CA -0.091 44.972 45.100 -0.063 0.000 0.671 4 G HN 0.184 8.473 8.290 -0.001 0.000 0.485 5 T N 7.280 121.689 114.554 -0.241 0.000 3.121 5 T HA -0.154 3.960 4.350 -0.393 0.000 0.256 5 T C -1.151 173.337 174.700 -0.352 0.000 0.942 5 T CA 1.637 63.443 62.100 -0.491 0.000 1.158 5 T CB -0.390 67.847 68.868 -1.051 0.000 0.963 5 T HN -0.309 7.616 8.240 -0.223 0.182 0.660 6 V N 0.838 120.679 119.914 -0.121 0.000 2.432 6 V HA 0.077 4.310 4.120 0.189 0.000 0.271 6 V C -0.895 175.275 176.094 0.126 0.000 1.046 6 V CA -3.215 59.126 62.300 0.069 0.000 0.945 6 V CB 0.023 31.870 31.823 0.041 0.000 0.992 6 V HN -0.274 7.825 8.190 -0.127 0.015 0.471 7 C N 8.155 127.668 119.300 0.356 0.000 2.531 7 C HA -0.188 4.852 4.460 0.449 -0.311 0.401 7 C C 2.051 177.131 174.990 0.150 0.000 1.473 7 C CA -0.047 59.176 59.018 0.342 0.000 1.472 7 C CB -1.119 26.796 27.740 0.293 0.000 2.429 7 C HN -0.015 8.406 8.230 0.498 0.108 0.620 8 S N 9.921 125.681 115.700 0.101 0.000 2.500 8 S HA -0.299 4.195 4.470 0.040 0.000 0.239 8 S C 0.621 175.252 174.600 0.051 0.000 0.989 8 S CA 2.593 60.824 58.200 0.051 0.000 0.951 8 S CB -0.127 63.088 63.200 0.025 0.000 0.759 8 S HN 0.339 8.714 8.310 0.109 0.000 0.523 9 N N -1.482 117.259 118.700 0.067 0.000 2.415 9 N HA 0.110 4.881 4.740 0.052 0.000 0.174 9 N C -0.449 175.087 175.510 0.044 0.000 1.048 9 N CA 1.742 54.826 53.050 0.057 0.000 0.895 9 N CB 2.448 40.974 38.487 0.065 0.000 1.036 9 N HN -0.512 7.860 8.380 0.093 0.064 0.449 10 C N -5.020 114.310 119.300 0.050 0.000 3.596 10 C HA 0.310 4.778 4.460 0.014 0.000 0.268 10 C C -1.042 173.973 174.990 0.041 0.000 1.912 10 C CA -2.234 56.800 59.018 0.027 0.000 1.721 10 C CB 0.257 27.998 27.740 0.003 0.000 3.328 10 C HN -0.667 7.515 8.230 0.076 0.094 0.500 11 Q N -2.517 117.322 119.800 0.066 0.000 2.422 11 Q HA -0.504 3.928 4.340 0.082 -0.043 0.245 11 Q C -1.255 174.801 176.000 0.093 0.000 0.922 11 Q CA 1.558 57.404 55.803 0.073 0.000 1.192 11 Q CB -1.444 27.319 28.738 0.042 0.000 1.641 11 Q HN 0.549 8.787 8.270 0.071 0.074 0.552 12 T N -2.028 112.589 114.554 0.105 0.000 2.817 12 T HA -0.015 4.377 4.350 0.069 0.000 0.293 12 T C 0.771 175.601 174.700 0.215 0.000 0.964 12 T CA -0.241 61.913 62.100 0.091 0.000 1.085 12 T CB 0.692 69.562 68.868 0.004 0.000 0.921 12 T HN -0.914 7.323 8.240 0.100 0.062 0.502 13 S N 7.563 123.384 115.700 0.201 0.000 2.486 13 S HA 0.225 5.212 4.470 0.573 -0.173 0.220 13 S C -0.302 174.496 174.600 0.329 0.000 1.011 13 S CA 0.539 58.951 58.200 0.353 0.000 0.921 13 S CB 0.601 63.921 63.200 0.200 0.000 0.785 13 S HN 0.413 8.796 8.310 0.123 0.000 0.517 14 T N 1.371 115.975 114.554 0.084 0.000 2.744 14 T HA 0.198 4.562 4.350 0.024 0.000 0.291 14 T C -1.315 173.225 174.700 -0.266 0.000 0.957 14 T CA -0.975 61.103 62.100 -0.037 0.000 1.002 14 T CB 0.806 69.659 68.868 -0.025 0.000 0.919 14 T HN -0.749 7.525 8.240 0.057 0.000 0.468 15 T N 2.807 117.068 114.554 -0.488 0.000 2.916 15 T HA 0.371 4.446 4.350 -0.458 0.000 0.305 15 T C 0.062 174.486 174.700 -0.460 0.000 1.119 15 T CA -2.005 59.693 62.100 -0.670 0.000 1.008 15 T CB 3.686 71.705 68.868 -1.414 0.000 1.129 15 T HN 0.007 8.007 8.240 -0.399 0.000 0.480 16 T N -0.209 114.161 114.554 -0.307 0.000 2.857 16 T HA -0.186 4.076 4.350 -0.145 0.000 0.266 16 T C 0.499 175.095 174.700 -0.173 0.000 1.048 16 T CA 1.609 63.600 62.100 -0.182 0.000 1.139 16 T CB 0.337 69.134 68.868 -0.119 0.000 0.874 16 T HN 0.101 8.168 8.240 -0.289 0.000 0.455 17 L N 0.113 121.203 121.223 -0.222 0.000 2.541 17 L HA 0.191 4.492 4.340 -0.065 0.000 0.266 17 L C -1.838 174.961 176.870 -0.118 0.000 0.966 17 L CA -0.935 53.836 54.840 -0.116 0.000 0.871 17 L CB 1.809 43.841 42.059 -0.045 0.000 1.232 17 L HN -0.639 7.403 8.230 -0.290 0.014 0.408 18 W N 4.500 125.802 121.300 0.003 0.000 2.724 18 W HA -0.091 4.570 4.660 0.001 0.000 0.347 18 W C -0.676 175.842 176.519 -0.002 0.000 1.338 18 W CA -0.277 57.068 57.345 0.000 0.000 1.450 18 W CB 0.220 29.679 29.460 -0.001 0.000 1.534 18 W HN 0.388 8.637 8.180 0.116 0.000 0.508 19 R N 5.504 126.176 120.500 0.287 0.000 2.429 19 R HA -0.016 4.401 4.340 0.128 0.000 0.302 19 R C -0.408 175.987 176.300 0.158 0.000 1.268 19 R CA -1.009 55.189 56.100 0.164 0.000 1.090 19 R CB -0.071 30.287 30.300 0.097 0.000 1.102 19 R HN -0.223 8.207 8.270 0.268 0.000 0.522 20 R N 4.889 125.462 120.500 0.121 0.000 2.413 20 R HA -0.093 4.277 4.340 0.051 0.000 0.333 20 R C -0.576 175.741 176.300 0.028 0.000 1.074 20 R CA -0.815 55.319 56.100 0.056 0.000 0.982 20 R CB -1.092 29.223 30.300 0.025 0.000 0.981 20 R HN -0.314 8.031 8.270 0.124 0.000 0.452 21 S N 5.598 121.308 115.700 0.016 0.000 2.549 21 S HA 0.101 4.565 4.470 -0.009 0.000 0.283 21 S C 0.509 175.101 174.600 -0.013 0.000 1.320 21 S CA -1.625 56.570 58.200 -0.009 0.000 1.058 21 S CB 1.025 64.206 63.200 -0.031 0.000 0.882 21 S HN -0.284 7.946 8.310 0.025 0.095 0.498 22 P HA -0.125 4.290 4.420 -0.009 0.000 0.217 22 P C -0.236 177.054 177.300 -0.015 0.000 1.148 22 P CA 1.869 64.962 63.100 -0.012 0.000 0.828 22 P CB 0.099 31.794 31.700 -0.009 0.000 0.783 23 M N -4.801 114.787 119.600 -0.020 0.000 2.358 23 M HA -0.151 4.320 4.480 -0.015 0.000 0.264 23 M C 0.795 177.083 176.300 -0.020 0.000 1.064 23 M CA 0.987 56.276 55.300 -0.019 0.000 1.093 23 M CB 0.905 33.492 32.600 -0.023 0.000 1.401 23 M HN -0.353 7.900 8.290 -0.025 0.022 0.440 24 G N -1.656 107.130 108.800 -0.023 0.000 2.181 24 G HA2 -0.127 3.814 3.960 -0.031 0.000 0.152 24 G HA3 -0.127 3.816 3.960 -0.028 0.000 0.152 24 G C -1.252 173.628 174.900 -0.033 0.000 1.026 24 G CA -0.483 44.600 45.100 -0.029 0.000 0.699 24 G HN -0.150 7.948 8.290 -0.022 0.178 0.497 25 D N 1.528 121.911 120.400 -0.028 0.000 2.454 25 D HA 0.407 5.028 4.640 -0.031 0.000 0.247 25 D C -2.103 174.195 176.300 -0.003 0.000 1.129 25 D CA -1.912 52.075 54.000 -0.022 0.000 0.877 25 D CB 1.915 42.704 40.800 -0.018 0.000 1.082 25 D HN -0.621 7.735 8.370 -0.024 0.000 0.537 26 P HA -0.019 4.427 4.420 0.043 0.000 0.263 26 P C -1.532 175.886 177.300 0.196 0.000 1.247 26 P CA -0.029 63.070 63.100 -0.002 0.000 0.876 26 P CB -1.144 30.390 31.700 -0.277 0.000 0.928 27 V N -0.695 119.376 119.914 0.262 0.000 2.409 27 V HA 0.571 4.879 4.120 0.314 0.000 0.291 27 V C -0.166 176.086 176.094 0.265 0.000 1.020 27 V CA -3.383 59.076 62.300 0.264 0.000 0.848 27 V CB 1.951 33.836 31.823 0.102 0.000 0.990 27 V HN 0.201 8.510 8.190 0.199 0.000 0.430 28 C N 4.935 124.321 119.300 0.144 0.000 2.465 28 C HA -0.206 3.962 4.460 -0.485 0.000 0.402 28 C C 1.620 176.558 174.990 -0.086 0.000 1.448 28 C CA -0.270 58.606 59.018 -0.235 0.000 1.589 28 C CB -0.834 26.682 27.740 -0.374 0.000 2.535 28 C HN 0.433 8.801 8.230 0.229 0.000 0.600 29 N N 7.368 126.007 118.700 -0.103 0.000 2.089 29 N HA -0.542 4.204 4.740 0.010 0.000 0.198 29 N C 1.416 176.926 175.510 -0.001 0.000 1.017 29 N CA 4.276 57.308 53.050 -0.030 0.000 0.880 29 N CB -0.071 38.386 38.487 -0.049 0.000 1.042 29 N HN 0.577 8.748 8.380 -0.181 0.100 0.446 30 A N -0.523 122.280 122.820 -0.028 0.000 1.927 30 A HA -0.340 4.004 4.320 0.039 0.000 0.220 30 A C 2.273 179.905 177.584 0.079 0.000 1.185 30 A CA 3.112 55.160 52.037 0.019 0.000 0.639 30 A CB -0.951 18.037 19.000 -0.019 0.000 0.820 30 A HN 0.348 8.441 8.150 -0.083 0.007 0.451 31 C N -2.129 117.208 119.300 0.061 0.000 2.446 31 C HA -0.307 4.230 4.460 0.128 0.000 0.277 31 C C 2.708 177.809 174.990 0.185 0.000 1.275 31 C CA 4.140 63.228 59.018 0.117 0.000 1.727 31 C CB -1.516 26.271 27.740 0.079 0.000 2.010 31 C HN 0.127 8.272 8.230 0.016 0.095 0.486 32 G N -0.572 108.297 108.800 0.116 0.000 2.422 32 G HA2 -0.298 3.714 3.960 0.086 0.000 0.218 32 G HA3 -0.298 3.702 3.960 0.067 0.000 0.218 32 G C 1.081 176.082 174.900 0.168 0.000 1.146 32 G CA 2.024 47.190 45.100 0.111 0.000 0.769 32 G HN -0.614 7.646 8.290 0.076 0.076 0.547 33 L N 1.811 123.122 121.223 0.147 0.000 1.982 33 L HA -0.320 4.081 4.340 0.101 0.000 0.206 33 L C 1.521 178.504 176.870 0.187 0.000 1.078 33 L CA 2.857 57.776 54.840 0.133 0.000 0.749 33 L CB -0.156 41.961 42.059 0.096 0.000 0.894 33 L HN 0.129 8.336 8.230 0.121 0.095 0.436 34 Y N -1.215 119.147 120.300 0.102 0.000 2.151 34 Y HA -0.549 4.068 4.550 0.113 0.000 0.284 34 Y C 1.492 177.484 175.900 0.155 0.000 1.166 34 Y CA 3.263 61.437 58.100 0.123 0.000 1.163 34 Y CB -0.150 38.375 38.460 0.107 0.000 0.974 34 Y HN -0.399 8.066 8.280 0.308 0.000 0.511 35 Y N -0.227 120.302 120.300 0.382 0.000 2.151 35 Y HA -0.488 4.288 4.550 0.377 0.000 0.284 35 Y C 1.853 177.816 175.900 0.105 0.000 1.166 35 Y CA 3.654 61.912 58.100 0.263 0.000 1.163 35 Y CB 0.074 38.633 38.460 0.166 0.000 0.974 35 Y HN 0.133 8.738 8.280 0.548 0.004 0.511 36 K N -1.140 119.415 120.400 0.258 0.000 2.209 36 K HA -0.304 4.112 4.320 0.160 0.000 0.204 36 K C 1.027 177.582 176.600 -0.075 0.000 1.048 36 K CA 2.803 59.154 56.287 0.107 0.000 0.940 36 K CB -0.629 31.925 32.500 0.090 0.000 0.729 36 K HN -0.469 7.865 8.250 0.294 0.092 0.451 37 L N -0.564 120.553 121.223 -0.178 0.000 1.948 37 L HA -0.274 3.873 4.340 -0.322 0.000 0.212 37 L C 2.155 178.707 176.870 -0.529 0.000 1.074 37 L CA 2.586 57.185 54.840 -0.401 0.000 0.753 37 L CB 0.207 41.922 42.059 -0.574 0.000 0.888 37 L HN -0.322 7.689 8.230 -0.115 0.151 0.432 38 H N -4.504 114.301 119.070 -0.442 0.000 2.595 38 H HA 0.082 4.505 4.556 -0.221 0.000 0.265 38 H C -0.380 174.787 175.328 -0.268 0.000 0.953 38 H CA 0.096 55.972 56.048 -0.287 0.000 1.197 38 H CB 0.882 30.511 29.762 -0.222 0.000 1.438 38 H HN -0.654 7.372 8.280 -0.424 0.000 0.531 39 Q N -2.917 116.703 119.800 -0.300 0.000 2.493 39 Q HA -0.428 3.420 4.340 -1.055 -0.142 0.278 39 Q C -2.255 173.314 176.000 -0.718 0.000 1.216 39 Q CA 1.189 56.625 55.803 -0.613 0.000 0.875 39 Q CB -1.934 26.666 28.738 -0.229 0.000 1.262 39 Q HN 0.449 8.458 8.270 -0.278 0.094 0.468 40 V N -9.063 110.488 119.914 -0.605 0.000 3.156 40 V HA 0.347 4.346 4.120 -0.202 0.000 0.311 40 V C -1.511 174.549 176.094 -0.057 0.000 1.208 40 V CA -3.421 58.735 62.300 -0.241 0.000 1.063 40 V CB 3.274 35.075 31.823 -0.035 0.000 1.098 40 V HN -0.761 7.150 8.190 -0.466 0.000 0.452 41 N N 0.120 118.871 118.700 0.086 0.000 2.458 41 N HA -0.032 4.880 4.740 0.286 0.000 0.270 41 N C -0.333 175.203 175.510 0.043 0.000 1.102 41 N CA -0.784 52.355 53.050 0.150 0.000 0.967 41 N CB -0.362 38.192 38.487 0.112 0.000 1.078 41 N HN 0.150 8.564 8.380 0.056 0.000 0.471 42 R N 3.784 124.300 120.500 0.026 0.000 2.298 42 R HA 0.248 4.423 4.340 -0.275 0.000 0.310 42 R C -2.014 174.230 176.300 -0.094 0.000 1.068 42 R CA -2.463 53.553 56.100 -0.140 0.000 0.957 42 R CB -0.088 30.117 30.300 -0.159 0.000 1.003 42 R HN 0.144 8.490 8.270 0.126 0.000 0.454 43 P HA 0.151 4.542 4.420 -0.049 0.000 0.281 43 P C -0.086 177.165 177.300 -0.082 0.000 1.252 43 P CA -0.734 62.319 63.100 -0.079 0.000 0.778 43 P CB 0.959 32.610 31.700 -0.081 0.000 0.895 44 L N 0.712 121.905 121.223 -0.049 0.000 2.855 44 L HA 0.260 4.567 4.340 -0.055 0.000 0.257 44 L C 0.761 177.605 176.870 -0.043 0.000 1.206 44 L CA 0.146 54.961 54.840 -0.043 0.000 1.042 44 L CB -1.910 40.138 42.059 -0.018 0.000 1.321 44 L HN 0.283 8.493 8.230 -0.034 0.000 0.417 45 T N 0.318 114.840 114.554 -0.053 0.000 2.915 45 T HA -0.276 4.054 4.350 -0.032 0.000 0.269 45 T C 1.061 175.735 174.700 -0.043 0.000 1.071 45 T CA 2.664 64.738 62.100 -0.043 0.000 1.132 45 T CB -0.215 68.625 68.868 -0.047 0.000 0.878 45 T HN -0.148 7.926 8.240 -0.068 0.126 0.479 46 M N 0.359 119.925 119.600 -0.057 0.000 2.563 46 M HA 0.016 4.473 4.480 -0.037 0.000 0.231 46 M C -0.158 176.118 176.300 -0.040 0.000 1.136 46 M CA 0.155 55.426 55.300 -0.048 0.000 1.026 46 M CB 0.675 33.238 32.600 -0.062 0.000 1.597 46 M HN -0.546 7.672 8.290 -0.074 0.028 0.495 47 R N 0.193 120.671 120.500 -0.037 0.000 2.822 47 R HA -0.099 4.220 4.340 -0.036 0.000 0.277 47 R C -0.787 175.499 176.300 -0.023 0.000 1.102 47 R CA 0.496 56.578 56.100 -0.030 0.000 1.207 47 R CB 0.719 31.006 30.300 -0.021 0.000 1.139 47 R HN -0.597 7.448 8.270 -0.038 0.202 0.557 48 K N -0.790 119.597 120.400 -0.021 0.000 2.555 48 K HA 0.146 4.458 4.320 -0.014 0.000 0.279 48 K C -1.162 175.431 176.600 -0.012 0.000 0.986 48 K CA -1.262 55.015 56.287 -0.017 0.000 0.880 48 K CB 2.486 34.974 32.500 -0.020 0.000 1.474 48 K HN 0.003 8.239 8.250 -0.024 0.000 0.433 49 D N 0.587 120.982 120.400 -0.008 0.000 2.088 49 D HA -0.138 4.503 4.640 0.002 0.000 0.191 49 D C 0.706 177.004 176.300 -0.004 0.000 0.992 49 D CA 1.686 55.684 54.000 -0.002 0.000 0.831 49 D CB 0.450 41.249 40.800 -0.001 0.000 0.973 49 D HN 0.163 8.528 8.370 -0.008 0.000 0.447 50 G N -2.698 106.097 108.800 -0.009 0.000 2.509 50 G HA2 0.199 4.153 3.960 -0.009 0.000 0.328 50 G HA3 0.199 4.153 3.960 -0.010 0.000 0.328 50 G C -0.977 173.908 174.900 -0.026 0.000 1.194 50 G CA -1.338 43.755 45.100 -0.013 0.000 0.967 50 G HN -0.489 7.795 8.290 -0.009 0.000 0.488 51 I N -0.608 119.940 120.570 -0.037 0.000 2.821 51 I HA -0.205 3.924 4.170 -0.068 0.000 0.294 51 I C 0.191 176.284 176.117 -0.039 0.000 1.210 51 I CA 0.969 62.236 61.300 -0.054 0.000 1.430 51 I CB 0.033 37.993 38.000 -0.066 0.000 1.356 51 I HN 0.044 8.235 8.210 -0.032 0.000 0.563 52 Q N 6.483 126.260 119.800 -0.039 0.000 2.432 52 Q HA -0.109 4.218 4.340 -0.022 0.000 0.264 52 Q C -0.766 175.219 176.000 -0.025 0.000 1.035 52 Q CA 1.372 57.158 55.803 -0.027 0.000 0.908 52 Q CB 0.681 29.404 28.738 -0.025 0.000 1.280 52 Q HN 0.063 8.305 8.270 -0.047 0.000 0.455 53 T N 0.268 114.811 114.554 -0.018 0.000 2.802 53 T HA 0.434 4.774 4.350 -0.017 0.000 0.311 53 T C -1.526 173.168 174.700 -0.011 0.000 1.405 53 T CA -0.625 61.466 62.100 -0.016 0.000 1.016 53 T CB 1.145 70.004 68.868 -0.015 0.000 1.352 53 T HN 0.119 8.349 8.240 -0.015 0.000 0.498 54 R N 0.538 121.033 120.500 -0.009 0.000 3.006 54 R HA 0.211 4.548 4.340 -0.005 0.000 0.261 54 R C -1.639 174.658 176.300 -0.005 0.000 1.113 54 R CA -1.041 55.055 56.100 -0.006 0.000 0.973 54 R CB 1.588 31.885 30.300 -0.005 0.000 1.341 54 R HN 0.092 8.356 8.270 -0.010 0.000 0.437 55 N N 3.021 121.719 118.700 -0.004 0.000 2.399 55 N HA -0.151 4.587 4.740 -0.003 0.000 0.284 55 N C -0.462 175.046 175.510 -0.003 0.000 1.283 55 N CA 0.283 53.331 53.050 -0.003 0.000 0.972 55 N CB -0.430 38.056 38.487 -0.002 0.000 1.328 55 N HN 0.048 8.427 8.380 -0.003 0.000 0.486 56 R N 4.890 125.388 120.500 -0.004 0.000 2.538 56 R HA -0.256 4.081 4.340 -0.005 0.000 0.273 56 R C -0.396 175.902 176.300 -0.003 0.000 0.967 56 R CA 0.493 56.591 56.100 -0.004 0.000 1.101 56 R CB 0.659 30.956 30.300 -0.004 0.000 0.908 56 R HN -0.304 7.964 8.270 -0.004 0.000 0.411 57 K N 5.082 125.480 120.400 -0.003 0.000 2.511 57 K HA -0.204 4.115 4.320 -0.002 0.000 0.280 57 K C 0.124 176.723 176.600 -0.002 0.000 1.008 57 K CA 0.224 56.509 56.287 -0.002 0.000 1.050 57 K CB 0.319 32.817 32.500 -0.002 0.000 0.889 57 K HN 0.058 8.306 8.250 -0.004 0.000 0.484 58 V N 4.501 124.414 119.914 -0.001 0.000 2.872 58 V HA -0.129 3.990 4.120 -0.001 0.000 0.307 58 V C -0.217 175.876 176.094 -0.001 0.000 1.072 58 V CA -0.027 62.273 62.300 -0.001 0.000 1.148 58 V CB 1.357 33.179 31.823 -0.001 0.000 0.954 58 V HN 0.094 8.283 8.190 -0.001 0.000 0.490 59 S N 5.876 121.575 115.700 -0.001 0.000 2.506 59 S HA -0.014 4.456 4.470 -0.001 0.000 0.291 59 S C -0.541 174.059 174.600 -0.000 0.000 1.230 59 S CA 0.556 58.756 58.200 -0.000 0.000 1.107 59 S CB 0.158 63.358 63.200 -0.000 0.000 0.942 59 S HN 0.002 8.312 8.310 -0.001 0.000 0.502 60 S N 0.000 115.700 115.700 -0.000 0.000 2.498 60 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 60 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 60 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 60 S HN 0.000 8.310 8.310 -0.000 0.000 0.517