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 1ng7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGPLQYKDLK IDIKTSPPPE CINDLLQAVD SQEVRDYCEK KGWIVNITSQ DATA SEQUENCE VQTERNINRA 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 4.488 4.480 0.014 0.000 0.227 1 M C 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 G N 0.138 108.952 108.800 0.023 0.000 2.525 2 G HA2 -0.079 3.897 3.960 0.026 0.000 0.685 2 G HA3 -0.079 3.913 3.960 0.053 0.000 0.685 2 G C -2.013 172.921 174.900 0.057 0.000 1.290 2 G CA -0.646 44.478 45.100 0.040 0.000 0.915 2 G HN -0.278 8.022 8.290 0.017 0.000 0.548 3 P HA 0.035 4.488 4.420 0.054 0.000 0.221 3 P C -0.751 176.588 177.300 0.066 0.000 1.155 3 P CA 0.688 63.834 63.100 0.077 0.000 0.812 3 P CB 0.710 32.474 31.700 0.106 0.000 0.801 4 L N -4.933 116.342 121.223 0.087 0.000 2.736 4 L HA 0.241 4.605 4.340 0.041 0.000 0.273 4 L C -0.515 176.402 176.870 0.078 0.000 0.901 4 L CA -0.112 54.763 54.840 0.058 0.000 1.094 4 L CB 0.594 42.671 42.059 0.030 0.000 1.628 4 L HN -0.963 7.326 8.230 0.131 0.020 0.345 5 Q N 0.297 120.129 119.800 0.053 0.000 2.642 5 Q HA -0.077 4.306 4.340 0.072 0.000 0.319 5 Q C -1.174 174.886 176.000 0.100 0.000 1.030 5 Q CA -0.627 55.214 55.803 0.064 0.000 0.943 5 Q CB -1.356 27.400 28.738 0.030 0.000 1.323 5 Q HN 0.168 8.454 8.270 0.027 0.000 0.419 6 Y N 2.213 122.516 120.300 0.004 0.000 2.867 6 Y HA -0.364 4.189 4.550 0.005 0.000 0.367 6 Y C -0.327 175.575 175.900 0.004 0.000 1.310 6 Y CA 1.561 59.664 58.100 0.005 0.000 1.655 6 Y CB -0.428 38.035 38.460 0.005 0.000 1.181 6 Y HN -0.515 7.794 8.280 0.233 0.111 0.533 7 K N 5.185 125.671 120.400 0.144 0.000 2.466 7 K HA 0.108 4.548 4.320 0.199 0.000 0.277 7 K C -1.902 174.745 176.600 0.079 0.000 1.039 7 K CA -0.900 55.471 56.287 0.139 0.000 0.904 7 K CB 1.716 34.254 32.500 0.064 0.000 1.506 7 K HN -0.277 7.928 8.250 -0.073 0.000 0.441 8 D N -0.258 120.183 120.400 0.068 0.000 4.075 8 D HA -0.227 4.437 4.640 0.041 0.000 0.228 8 D C -1.195 175.142 176.300 0.061 0.000 1.057 8 D CA 1.083 55.109 54.000 0.043 0.000 1.199 8 D CB 0.246 41.050 40.800 0.006 0.000 0.777 8 D HN -0.017 8.395 8.370 0.069 0.000 0.388 9 L N -3.127 118.149 121.223 0.088 0.000 2.511 9 L HA 0.426 4.822 4.340 0.093 0.000 0.252 9 L C -0.767 176.145 176.870 0.071 0.000 1.542 9 L CA 0.084 54.991 54.840 0.112 0.000 0.822 9 L CB -0.063 42.128 42.059 0.220 0.000 1.050 9 L HN -0.253 8.023 8.230 0.077 0.000 0.516 10 K N 0.925 121.352 120.400 0.045 0.000 2.665 10 K HA 0.209 4.550 4.320 0.034 0.000 0.194 10 K C -0.425 176.187 176.600 0.021 0.000 1.135 10 K CA 0.305 56.611 56.287 0.031 0.000 1.089 10 K CB 0.748 33.263 32.500 0.025 0.000 0.817 10 K HN 0.101 8.373 8.250 0.037 0.000 0.506 11 I N -5.394 115.188 120.570 0.020 0.000 4.630 11 I HA 0.557 4.731 4.170 0.007 0.000 0.188 11 I C -1.070 175.052 176.117 0.009 0.000 0.920 11 I CA -0.650 60.656 61.300 0.010 0.000 1.706 11 I CB 2.136 40.139 38.000 0.003 0.000 1.234 11 I HN -0.340 7.886 8.210 0.027 0.000 0.390 12 D N -1.597 118.804 120.400 0.001 0.000 1.948 12 D HA 0.022 4.666 4.640 0.008 0.000 0.376 12 D C -0.678 175.614 176.300 -0.013 0.000 1.209 12 D CA 0.566 54.565 54.000 -0.002 0.000 1.207 12 D CB 1.840 42.635 40.800 -0.008 0.000 1.980 12 D HN -0.067 8.301 8.370 -0.003 0.000 0.471 13 I N -1.539 119.020 120.570 -0.019 0.000 9.135 13 I HA -0.445 3.710 4.170 -0.026 0.000 0.126 13 I C -0.732 175.361 176.117 -0.040 0.000 1.826 13 I CA 0.630 61.915 61.300 -0.026 0.000 2.095 13 I CB 0.033 38.020 38.000 -0.022 0.000 3.889 13 I HN -0.524 7.676 8.210 -0.017 0.000 0.187 14 K N -0.201 120.171 120.400 -0.046 0.000 2.504 14 K HA -0.169 4.100 4.320 -0.084 0.000 0.195 14 K C 0.101 176.652 176.600 -0.082 0.000 1.036 14 K CA 0.714 56.959 56.287 -0.071 0.000 0.984 14 K CB -0.133 32.328 32.500 -0.063 0.000 0.788 14 K HN 0.135 8.362 8.250 -0.039 0.000 0.488 15 T N -1.743 112.784 114.554 -0.045 0.000 2.738 15 T HA 0.113 4.648 4.350 -0.011 -0.192 0.294 15 T C -0.016 174.682 174.700 -0.003 0.000 0.914 15 T CA -0.328 61.764 62.100 -0.014 0.000 1.052 15 T CB -0.265 68.607 68.868 0.006 0.000 0.897 15 T HN -0.689 7.460 8.240 -0.034 0.071 0.522 16 S N 6.309 121.999 115.700 -0.018 0.000 2.118 16 S HA -0.066 4.393 4.470 -0.018 0.000 0.160 16 S C -1.232 173.430 174.600 0.104 0.000 1.407 16 S CA 2.069 60.280 58.200 0.018 0.000 2.425 16 S CB -0.865 62.316 63.200 -0.032 0.000 0.270 16 S HN 0.332 8.512 8.310 -0.077 0.083 0.349 17 P HA 0.493 5.130 4.420 0.362 0.000 0.279 17 P C -2.277 175.136 177.300 0.188 0.000 1.819 17 P CA -1.808 61.454 63.100 0.271 0.000 1.258 17 P CB -0.622 31.255 31.700 0.296 0.000 1.656 18 P HA -0.006 4.465 4.420 0.085 0.000 0.216 18 P C -1.453 175.902 177.300 0.093 0.000 1.150 18 P CA 1.468 64.619 63.100 0.085 0.000 0.837 18 P CB -1.641 30.091 31.700 0.053 0.000 0.786 19 P HA 0.150 4.617 4.420 0.078 0.000 0.241 19 P C -1.111 176.302 177.300 0.190 0.000 1.760 19 P CA -0.945 62.220 63.100 0.108 0.000 1.081 19 P CB -1.994 29.742 31.700 0.061 0.000 1.975 20 E N 0.036 120.324 120.200 0.146 0.000 3.603 20 E HA -0.215 4.272 4.350 0.163 -0.039 0.281 20 E C 0.768 177.450 176.600 0.136 0.000 1.407 20 E CA 0.588 57.072 56.400 0.140 0.000 1.463 20 E CB -2.800 26.950 29.700 0.084 0.000 1.211 20 E HN 0.587 8.969 8.360 0.109 0.043 0.440 21 C N -1.442 117.986 119.300 0.213 0.000 2.485 21 C HA -0.143 4.385 4.460 0.114 0.000 0.278 21 C C 0.366 175.412 174.990 0.093 0.000 1.356 21 C CA 1.688 60.809 59.018 0.171 0.000 1.747 21 C CB 0.144 28.031 27.740 0.246 0.000 2.001 21 C HN 0.853 9.203 8.230 0.325 0.075 0.501 22 I N -0.847 119.743 120.570 0.033 0.000 2.206 22 I HA -0.226 3.864 4.170 -0.133 0.000 0.239 22 I C 1.320 177.387 176.117 -0.084 0.000 1.078 22 I CA 1.119 62.331 61.300 -0.147 0.000 1.367 22 I CB -0.339 37.384 38.000 -0.462 0.000 1.078 22 I HN 0.075 8.361 8.210 0.127 0.000 0.413 23 N N 0.425 119.095 118.700 -0.051 0.000 2.058 23 N HA -0.372 4.343 4.740 -0.043 0.000 0.191 23 N C 1.264 176.770 175.510 -0.006 0.000 1.037 23 N CA 3.445 56.480 53.050 -0.026 0.000 0.848 23 N CB -1.224 37.264 38.487 0.001 0.000 1.021 23 N HN 0.126 8.485 8.380 -0.035 0.000 0.422 24 D N -0.029 120.380 120.400 0.015 0.000 2.271 24 D HA -0.245 4.403 4.640 0.014 0.000 0.207 24 D C 0.977 177.280 176.300 0.006 0.000 0.983 24 D CA 2.530 56.540 54.000 0.017 0.000 0.878 24 D CB -0.319 40.501 40.800 0.033 0.000 0.920 24 D HN -0.521 7.868 8.370 0.032 0.000 0.479 25 L N -1.976 119.245 121.223 -0.004 0.000 2.116 25 L HA 0.058 4.394 4.340 -0.007 0.000 0.200 25 L C 1.471 178.324 176.870 -0.028 0.000 1.084 25 L CA 2.443 57.274 54.840 -0.015 0.000 0.766 25 L CB 0.483 42.527 42.059 -0.025 0.000 0.930 25 L HN -0.866 7.250 8.230 -0.005 0.111 0.453 26 L N -1.846 119.350 121.223 -0.044 0.000 2.551 26 L HA -0.150 4.162 4.340 -0.048 0.000 0.228 26 L C 1.570 178.421 176.870 -0.032 0.000 1.153 26 L CA 1.769 56.581 54.840 -0.048 0.000 0.851 26 L CB -0.234 41.784 42.059 -0.069 0.000 0.959 26 L HN 0.761 8.819 8.230 -0.054 0.139 0.451 27 Q N -1.910 117.877 119.800 -0.023 0.000 2.500 27 Q HA -0.232 4.099 4.340 -0.015 0.000 0.213 27 Q C 1.165 177.158 176.000 -0.013 0.000 0.974 27 Q CA 2.144 57.938 55.803 -0.014 0.000 0.918 27 Q CB -0.124 28.610 28.738 -0.007 0.000 0.980 27 Q HN 0.549 8.655 8.270 -0.021 0.151 0.505 28 A N -2.510 120.300 122.820 -0.015 0.000 2.287 28 A HA 0.148 4.461 4.320 -0.011 0.000 0.214 28 A C -0.125 177.449 177.584 -0.017 0.000 1.228 28 A CA 0.593 52.622 52.037 -0.013 0.000 0.939 28 A CB 1.373 20.367 19.000 -0.010 0.000 0.992 28 A HN -0.315 7.638 8.150 -0.019 0.185 0.502 29 V N -2.057 117.843 119.914 -0.023 0.000 3.376 29 V HA 0.178 4.285 4.120 -0.021 0.000 0.313 29 V C -1.392 174.686 176.094 -0.026 0.000 1.393 29 V CA -1.047 61.238 62.300 -0.025 0.000 1.125 29 V CB 0.955 32.759 31.823 -0.032 0.000 1.037 29 V HN -0.653 7.415 8.190 -0.027 0.106 0.440 30 D N 1.666 122.052 120.400 -0.024 0.000 3.845 30 D HA -0.248 4.380 4.640 -0.020 0.000 0.227 30 D C -1.374 174.910 176.300 -0.027 0.000 1.092 30 D CA 1.892 55.879 54.000 -0.022 0.000 1.148 30 D CB -0.972 39.818 40.800 -0.017 0.000 0.803 30 D HN -0.540 7.751 8.370 -0.022 0.066 0.395 31 S N 1.356 117.037 115.700 -0.031 0.000 2.835 31 S HA 0.100 4.552 4.470 -0.029 0.000 0.140 31 S C 0.054 174.633 174.600 -0.034 0.000 1.131 31 S CA 0.371 58.550 58.200 -0.035 0.000 1.110 31 S CB 0.464 63.635 63.200 -0.048 0.000 1.683 31 S HN -0.053 8.239 8.310 -0.031 0.000 0.473 32 Q N 3.290 123.076 119.800 -0.024 0.000 2.325 32 Q HA -0.515 3.812 4.340 -0.023 0.000 0.211 32 Q C 0.953 176.947 176.000 -0.009 0.000 0.988 32 Q CA 3.657 59.450 55.803 -0.018 0.000 0.887 32 Q CB -0.142 28.589 28.738 -0.011 0.000 0.915 32 Q HN 0.677 8.935 8.270 -0.020 0.000 0.440 33 E N -1.892 118.302 120.200 -0.010 0.000 2.204 33 E HA -0.287 4.078 4.350 0.026 0.000 0.195 33 E C 1.758 178.371 176.600 0.022 0.000 0.990 33 E CA 2.722 59.127 56.400 0.008 0.000 0.821 33 E CB -0.597 29.098 29.700 -0.009 0.000 0.750 33 E HN 0.277 8.571 8.360 -0.018 0.055 0.477 34 V N -0.987 118.906 119.914 -0.034 0.000 2.446 34 V HA -0.228 3.788 4.120 -0.173 0.000 0.244 34 V C 1.515 177.611 176.094 0.002 0.000 1.039 34 V CA 2.971 65.220 62.300 -0.086 0.000 1.045 34 V CB 0.016 31.752 31.823 -0.146 0.000 0.681 34 V HN 0.674 8.674 8.190 -0.046 0.162 0.459 35 R N 0.552 121.029 120.500 -0.039 0.000 2.075 35 R HA -0.259 3.991 4.340 -0.150 0.000 0.226 35 R C 1.680 177.954 176.300 -0.044 0.000 1.114 35 R CA 4.277 60.332 56.100 -0.075 0.000 0.972 35 R CB -0.231 30.031 30.300 -0.063 0.000 0.869 35 R HN -0.724 7.443 8.270 -0.041 0.078 0.437 36 D N -1.788 118.610 120.400 -0.004 0.000 2.221 36 D HA -0.253 4.520 4.640 -0.016 -0.142 0.204 36 D C 0.662 176.965 176.300 0.005 0.000 0.982 36 D CA 2.922 56.922 54.000 0.001 0.000 0.857 36 D CB 0.076 40.885 40.800 0.016 0.000 0.934 36 D HN 0.731 8.956 8.370 0.000 0.145 0.475 37 Y N -2.800 117.439 120.300 -0.102 0.000 2.176 37 Y HA -0.228 4.292 4.550 -0.049 0.000 0.291 37 Y C 0.588 176.398 175.900 -0.149 0.000 1.122 37 Y CA 2.166 60.209 58.100 -0.094 0.000 1.128 37 Y CB 1.074 39.474 38.460 -0.101 0.000 1.005 37 Y HN -0.983 7.318 8.280 0.158 0.074 0.509 38 C N 0.200 119.385 119.300 -0.191 0.000 2.393 38 C HA -0.624 3.197 4.460 -1.066 0.000 0.276 38 C C 1.780 176.513 174.990 -0.428 0.000 1.215 38 C CA 4.786 63.370 59.018 -0.723 0.000 1.743 38 C CB -0.051 27.241 27.740 -0.747 0.000 2.044 38 C HN 0.728 8.848 8.230 0.143 0.196 0.464 39 E N -2.264 117.815 120.200 -0.201 0.000 2.478 39 E HA -0.255 4.206 4.350 0.043 -0.086 0.198 39 E C 1.369 177.935 176.600 -0.057 0.000 1.046 39 E CA 2.196 58.569 56.400 -0.046 0.000 0.870 39 E CB -1.138 28.544 29.700 -0.030 0.000 0.818 39 E HN 0.690 8.826 8.360 -0.182 0.115 0.527 40 K N -1.189 119.119 120.400 -0.153 0.000 2.211 40 K HA -0.103 4.170 4.320 -0.079 0.000 0.201 40 K C 1.260 177.765 176.600 -0.158 0.000 1.052 40 K CA 2.054 58.254 56.287 -0.145 0.000 0.973 40 K CB 0.104 32.495 32.500 -0.182 0.000 0.766 40 K HN -0.021 7.921 8.250 -0.245 0.162 0.466 41 K N -2.527 117.725 120.400 -0.247 0.000 1.984 41 K HA -0.108 4.126 4.320 -0.143 0.000 0.209 41 K C 1.060 177.723 176.600 0.106 0.000 1.046 41 K CA 0.228 56.471 56.287 -0.074 0.000 0.934 41 K CB 0.651 33.244 32.500 0.156 0.000 0.717 41 K HN 0.311 8.085 8.250 -0.399 0.236 0.438 42 G N -4.126 104.858 108.800 0.307 0.000 2.491 42 G HA2 -0.074 3.971 3.960 0.142 0.000 0.232 42 G HA3 -0.074 3.930 3.960 0.073 0.000 0.232 42 G C -1.478 173.594 174.900 0.287 0.000 1.609 42 G CA -0.162 45.060 45.100 0.203 0.000 0.880 42 G HN 0.221 8.682 8.290 0.468 0.110 0.515 43 W N -0.360 120.916 121.300 -0.040 0.000 4.011 43 W HA 0.390 5.180 4.660 -0.006 -0.134 0.213 43 W C -0.632 175.886 176.519 -0.001 0.000 1.060 43 W CA -1.622 55.717 57.345 -0.009 0.000 1.775 43 W CB 2.173 31.638 29.460 0.009 0.000 0.793 43 W HN -0.531 7.994 8.180 0.575 0.000 0.863 44 I N -5.907 114.826 120.570 0.271 0.000 5.528 44 I HA -0.279 3.933 4.170 0.070 0.000 0.126 44 I C -0.065 176.108 176.117 0.094 0.000 1.814 44 I CA 0.755 62.127 61.300 0.120 0.000 2.037 44 I CB -1.466 36.600 38.000 0.109 0.000 3.355 44 I HN -0.744 7.637 8.210 0.286 0.000 0.169 45 V N -2.752 117.224 119.914 0.103 0.000 2.798 45 V HA -0.361 3.822 4.120 0.106 0.000 0.295 45 V C -1.445 174.667 176.094 0.031 0.000 1.066 45 V CA 1.470 63.809 62.300 0.065 0.000 1.244 45 V CB -0.338 31.479 31.823 -0.012 0.000 0.829 45 V HN -0.323 7.909 8.190 0.160 0.054 0.464 46 N N 4.281 123.009 118.700 0.047 0.000 4.389 46 N HA -0.084 4.669 4.740 0.021 0.000 0.182 46 N C -1.298 174.237 175.510 0.041 0.000 1.101 46 N CA -0.400 52.671 53.050 0.035 0.000 1.036 46 N CB 1.711 40.221 38.487 0.038 0.000 1.596 46 N HN -0.552 7.866 8.380 0.064 0.000 0.880 47 I N 2.620 123.207 120.570 0.028 0.000 2.948 47 I HA -0.080 4.104 4.170 0.024 0.000 0.290 47 I C -0.541 175.587 176.117 0.017 0.000 1.226 47 I CA 0.851 62.164 61.300 0.021 0.000 1.413 47 I CB 0.952 38.959 38.000 0.012 0.000 1.352 47 I HN 0.107 8.329 8.210 0.021 0.000 0.597 48 T N 9.516 124.071 114.554 0.002 0.000 3.390 48 T HA 0.371 4.723 4.350 0.002 0.000 0.351 48 T C -0.955 173.725 174.700 -0.035 0.000 1.759 48 T CA 0.063 62.154 62.100 -0.016 0.000 1.561 48 T CB -0.167 68.673 68.868 -0.047 0.000 1.011 48 T HN 0.155 8.393 8.240 -0.004 0.000 0.689 49 S N 2.684 118.372 115.700 -0.020 0.000 2.559 49 S HA 0.147 4.598 4.470 -0.031 0.000 0.212 49 S C -0.191 174.398 174.600 -0.019 0.000 0.994 49 S CA 1.305 59.492 58.200 -0.022 0.000 0.903 49 S CB 0.829 64.021 63.200 -0.013 0.000 0.861 49 S HN 0.244 8.549 8.310 -0.009 0.000 0.601 50 Q N -0.566 119.228 119.800 -0.010 0.000 2.147 50 Q HA 0.108 4.443 4.340 -0.008 0.000 0.287 50 Q C -1.484 174.516 176.000 -0.000 0.000 0.863 50 Q CA -0.135 55.664 55.803 -0.007 0.000 1.073 50 Q CB 0.331 29.065 28.738 -0.007 0.000 1.298 50 Q HN -0.219 8.047 8.270 -0.007 0.000 0.411 51 V N 1.628 121.544 119.914 0.003 0.000 2.583 51 V HA -0.081 4.042 4.120 0.005 0.000 0.287 51 V C -0.208 175.893 176.094 0.011 0.000 1.051 51 V CA 0.165 62.469 62.300 0.008 0.000 1.010 51 V CB 0.484 32.314 31.823 0.011 0.000 0.988 51 V HN -0.254 7.937 8.190 0.002 0.000 0.478 52 Q N 3.298 123.104 119.800 0.010 0.000 3.112 52 Q HA 0.247 4.596 4.340 0.016 0.000 0.300 52 Q C -0.707 175.299 176.000 0.010 0.000 0.760 52 Q CA 0.101 55.912 55.803 0.012 0.000 0.979 52 Q CB 0.633 29.377 28.738 0.010 0.000 1.512 52 Q HN 0.205 8.480 8.270 0.008 0.000 0.378 53 T N -2.132 112.428 114.554 0.010 0.000 3.264 53 T HA 0.078 4.431 4.350 0.006 0.000 0.257 53 T C -0.324 174.381 174.700 0.008 0.000 0.976 53 T CA -0.525 61.579 62.100 0.007 0.000 0.908 53 T CB 0.299 69.171 68.868 0.006 0.000 1.082 53 T HN -0.434 7.813 8.240 0.011 0.000 0.567 54 E N 1.194 121.400 120.200 0.010 0.000 2.369 54 E HA -0.261 4.096 4.350 0.012 0.000 0.165 54 E C -0.662 175.943 176.600 0.009 0.000 1.622 54 E CA 0.585 56.990 56.400 0.010 0.000 0.660 54 E CB -0.299 29.405 29.700 0.007 0.000 1.085 54 E HN 0.205 8.487 8.360 0.012 0.085 0.346 55 R N -2.720 117.787 120.500 0.011 0.000 3.066 55 R HA -0.133 4.211 4.340 0.007 0.000 0.220 55 R C 0.750 177.054 176.300 0.007 0.000 1.122 55 R CA 0.212 56.317 56.100 0.009 0.000 1.083 55 R CB 0.389 30.697 30.300 0.013 0.000 0.947 55 R HN -0.393 7.886 8.270 0.015 0.000 0.495 56 N N -2.548 116.155 118.700 0.004 0.000 2.714 56 N HA -0.363 4.376 4.740 -0.001 0.000 0.252 56 N C -0.539 174.971 175.510 0.001 0.000 1.014 56 N CA 0.898 53.949 53.050 0.001 0.000 0.735 56 N CB -1.041 37.446 38.487 0.001 0.000 0.924 56 N HN 0.232 8.614 8.380 0.004 0.000 0.540 57 I N -8.076 112.495 120.570 0.002 0.000 3.624 57 I HA -0.127 4.044 4.170 0.003 0.000 0.226 57 I C 0.109 176.227 176.117 0.002 0.000 1.359 57 I CA 0.747 62.048 61.300 0.002 0.000 1.076 57 I CB 0.483 38.485 38.000 0.003 0.000 1.508 57 I HN -0.417 7.792 8.210 0.002 0.002 0.814 58 N N 0.966 119.667 118.700 0.002 0.000 2.868 58 N HA 0.003 4.744 4.740 0.001 0.000 0.252 58 N C -0.472 175.039 175.510 0.003 0.000 1.130 58 N CA 0.579 53.630 53.050 0.002 0.000 1.026 58 N CB -0.579 37.909 38.487 0.002 0.000 1.335 58 N HN 0.215 8.596 8.380 0.002 0.000 0.516 59 R N 3.034 123.536 120.500 0.003 0.000 2.449 59 R HA 0.093 4.437 4.340 0.006 0.000 0.262 59 R C -1.292 175.012 176.300 0.006 0.000 1.006 59 R CA -1.447 54.656 56.100 0.006 0.000 1.104 59 R CB -1.013 29.291 30.300 0.008 0.000 1.206 59 R HN 0.262 8.533 8.270 0.002 0.000 0.538 60 A N 0.000 122.822 122.820 0.004 0.000 2.254 60 A HA 0.000 4.323 4.320 0.005 0.000 0.244 60 A CA 0.000 52.039 52.037 0.004 0.000 0.836 60 A CB 0.000 19.001 19.000 0.002 0.000 0.831 60 A HN 0.000 8.053 8.150 0.003 0.098 0.486