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 1tin_1_A DATA FIRST_RESID 1 DATA SEQUENCE SScPGKSSWP HLVGVGGSVA KAIIERQNPN VKAVILEEGT PVTKDFRcNR DATA SEQUENCE VRIWVNKRGL VVSPPRIG 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 4.479 4.470 0.015 0.000 0.327 1 S C 0.000 174.612 174.600 0.020 0.000 1.055 1 S CA 0.000 58.209 58.200 0.014 0.000 1.107 1 S CB 0.000 63.206 63.200 0.011 0.000 0.593 2 S N 3.316 119.029 115.700 0.021 0.000 2.575 2 S HA 0.142 4.633 4.470 0.035 0.000 0.278 2 S C -0.996 173.624 174.600 0.034 0.000 1.139 2 S CA -0.084 58.134 58.200 0.030 0.000 0.954 2 S CB 1.702 64.918 63.200 0.026 0.000 1.054 2 S HN -0.373 7.947 8.310 0.018 0.000 0.483 3 c N 6.348 124.976 118.600 0.047 0.000 2.409 3 c HA -0.075 4.518 4.570 0.040 0.000 0.398 3 c C -0.781 173.336 174.090 0.045 0.000 1.507 3 c CA -2.230 54.128 56.329 0.049 0.000 1.460 3 c CB -1.872 40.679 42.510 0.068 0.000 2.472 3 c HN 0.691 8.954 8.230 0.054 0.000 0.614 4 P HA -0.154 4.276 4.420 0.017 0.000 0.257 4 P C -0.802 176.516 177.300 0.030 0.000 1.227 4 P CA 0.680 63.794 63.100 0.023 0.000 0.981 4 P CB -0.522 31.188 31.700 0.016 0.000 1.044 5 G N 1.793 110.612 108.800 0.031 0.000 3.008 5 G HA2 0.117 4.099 3.960 0.036 0.000 0.148 5 G HA3 0.117 4.125 3.960 0.079 0.000 0.148 5 G C -2.118 172.784 174.900 0.003 0.000 1.184 5 G CA 0.247 45.373 45.100 0.043 0.000 1.087 5 G HN -0.335 7.969 8.290 0.023 0.000 0.602 6 K N 1.604 122.016 120.400 0.019 0.000 2.248 6 K HA 0.227 4.403 4.320 -0.241 0.000 0.281 6 K C 0.559 177.090 176.600 -0.114 0.000 1.054 6 K CA -0.507 55.671 56.287 -0.181 0.000 0.903 6 K CB 0.563 32.809 32.500 -0.424 0.000 1.077 6 K HN 0.220 8.543 8.250 0.122 0.000 0.474 7 S N 7.024 122.634 115.700 -0.151 0.000 2.363 7 S HA -0.293 4.169 4.470 -0.014 0.000 0.218 7 S C -0.687 173.898 174.600 -0.024 0.000 1.035 7 S CA 2.625 60.785 58.200 -0.066 0.000 1.043 7 S CB 0.361 63.512 63.200 -0.081 0.000 0.986 7 S HN 0.525 8.716 8.310 -0.197 0.000 0.423 8 S N -2.223 113.421 115.700 -0.094 0.000 2.548 8 S HA 0.052 4.660 4.470 0.248 0.011 0.278 8 S C -1.652 172.957 174.600 0.015 0.000 1.150 8 S CA -0.667 57.574 58.200 0.067 0.000 0.907 8 S CB 2.060 65.298 63.200 0.062 0.000 1.108 8 S HN -0.570 7.621 8.310 -0.198 0.000 0.459 9 W N 2.631 123.949 121.300 0.029 0.000 2.161 9 W HA 0.251 5.087 4.660 0.032 -0.157 0.344 9 W C -0.314 176.226 176.519 0.036 0.000 1.262 9 W CA -0.773 56.593 57.345 0.035 0.000 1.270 9 W CB -0.477 29.011 29.460 0.046 0.000 1.126 9 W HN 0.146 8.650 8.180 0.795 0.153 0.598 10 P HA -0.085 4.388 4.420 0.087 0.000 0.323 10 P C -1.271 176.156 177.300 0.212 0.000 1.435 10 P CA -0.220 62.970 63.100 0.151 0.000 0.853 10 P CB 0.707 32.482 31.700 0.126 0.000 2.066 11 H N -1.065 118.060 119.070 0.093 0.000 2.908 11 H HA -0.044 4.556 4.556 0.073 0.000 0.269 11 H C -0.496 174.879 175.328 0.078 0.000 1.303 11 H CA -0.257 55.836 56.048 0.074 0.000 1.341 11 H CB -0.779 29.014 29.762 0.051 0.000 1.519 11 H HN 0.052 8.476 8.280 0.240 0.000 0.505 12 L N 4.324 125.680 121.223 0.220 0.000 2.445 12 L HA 0.083 4.465 4.340 0.069 0.000 0.207 12 L C -0.527 176.365 176.870 0.037 0.000 1.053 12 L CA 0.662 55.559 54.840 0.095 0.000 0.841 12 L CB 1.118 43.225 42.059 0.081 0.000 1.074 12 L HN -0.219 8.171 8.230 0.266 0.000 0.479 13 V N -0.405 119.557 119.914 0.080 0.000 2.509 13 V HA -0.263 3.876 4.120 0.032 0.000 0.297 13 V C 1.184 177.271 176.094 -0.011 0.000 1.014 13 V CA 2.528 64.858 62.300 0.049 0.000 1.127 13 V CB -0.013 31.865 31.823 0.091 0.000 0.925 13 V HN -0.257 8.017 8.190 0.140 0.000 0.480 14 G N 7.036 115.820 108.800 -0.026 0.000 2.148 14 G HA2 -0.272 3.669 3.960 -0.030 0.000 0.203 14 G HA3 -0.272 3.635 3.960 -0.087 0.000 0.203 14 G C -0.737 174.114 174.900 -0.082 0.000 0.993 14 G CA 0.183 45.248 45.100 -0.059 0.000 0.661 14 G HN 0.294 8.580 8.290 -0.007 0.000 0.518 15 V N 0.027 119.903 119.914 -0.063 0.000 3.078 15 V HA 0.214 4.298 4.120 -0.059 0.000 0.344 15 V C -0.597 175.479 176.094 -0.030 0.000 1.409 15 V CA -1.559 60.709 62.300 -0.054 0.000 1.146 15 V CB 0.204 31.993 31.823 -0.056 0.000 1.126 15 V HN -0.356 7.766 8.190 -0.045 0.042 0.513 16 G N -1.352 107.433 108.800 -0.025 0.000 3.039 16 G HA2 -0.231 3.720 3.960 -0.016 0.000 0.686 16 G HA3 -0.231 3.718 3.960 -0.019 0.000 0.686 16 G C 0.698 175.584 174.900 -0.024 0.000 1.066 16 G CA -0.707 44.381 45.100 -0.020 0.000 0.774 16 G HN -0.716 7.500 8.290 -0.025 0.060 0.591 17 G N 1.140 109.924 108.800 -0.026 0.000 2.404 17 G HA2 -0.324 3.609 3.960 -0.046 0.000 0.215 17 G HA3 -0.324 3.609 3.960 -0.045 0.000 0.215 17 G C 0.660 175.529 174.900 -0.051 0.000 1.174 17 G CA 1.677 46.751 45.100 -0.043 0.000 0.780 17 G HN 0.407 8.685 8.290 -0.021 0.000 0.537 18 S N 2.434 118.109 115.700 -0.040 0.000 2.368 18 S HA -0.311 4.132 4.470 -0.045 0.000 0.226 18 S C 1.963 176.544 174.600 -0.030 0.000 1.044 18 S CA 3.592 61.770 58.200 -0.037 0.000 1.062 18 S CB -0.815 62.369 63.200 -0.026 0.000 0.931 18 S HN -0.035 8.255 8.310 -0.034 0.000 0.440 19 V N 3.011 122.913 119.914 -0.021 0.000 2.231 19 V HA -0.455 3.665 4.120 -0.001 0.000 0.248 19 V C 1.841 177.928 176.094 -0.012 0.000 1.054 19 V CA 2.677 64.973 62.300 -0.008 0.000 1.015 19 V CB -1.043 30.778 31.823 -0.003 0.000 0.638 19 V HN -0.391 7.787 8.190 -0.020 0.000 0.444 20 A N -1.094 121.707 122.820 -0.032 0.000 1.917 20 A HA -0.464 3.837 4.320 -0.031 0.000 0.219 20 A C 1.580 179.093 177.584 -0.120 0.000 1.182 20 A CA 3.405 55.399 52.037 -0.071 0.000 0.633 20 A CB -0.785 18.157 19.000 -0.096 0.000 0.819 20 A HN -0.353 7.778 8.150 -0.032 0.000 0.448 21 K N -0.738 119.601 120.400 -0.101 0.000 2.009 21 K HA -0.406 3.819 4.320 -0.159 0.000 0.210 21 K C 1.930 178.501 176.600 -0.048 0.000 1.049 21 K CA 3.371 59.595 56.287 -0.104 0.000 0.929 21 K CB 0.033 32.484 32.500 -0.081 0.000 0.714 21 K HN 0.179 8.185 8.250 -0.081 0.196 0.440 22 A N -1.055 121.757 122.820 -0.014 0.000 1.908 22 A HA -0.257 4.075 4.320 0.019 0.000 0.218 22 A C 2.367 179.995 177.584 0.073 0.000 1.181 22 A CA 3.048 55.099 52.037 0.023 0.000 0.627 22 A CB -0.843 18.170 19.000 0.022 0.000 0.818 22 A HN -0.128 8.009 8.150 -0.021 0.000 0.445 23 I N -3.689 116.938 120.570 0.094 0.000 2.454 23 I HA -0.506 3.787 4.170 0.204 0.000 0.254 23 I C 2.040 178.417 176.117 0.433 0.000 1.156 23 I CA 3.925 65.366 61.300 0.234 0.000 1.433 23 I CB -0.576 37.584 38.000 0.265 0.000 1.082 23 I HN -0.124 8.037 8.210 0.050 0.079 0.432 24 I N 0.748 121.434 120.570 0.193 0.000 2.202 24 I HA -0.566 4.036 4.170 0.719 0.000 0.242 24 I C 1.791 178.091 176.117 0.304 0.000 1.091 24 I CA 4.539 65.983 61.300 0.239 0.000 1.368 24 I CB -0.122 37.755 38.000 -0.205 0.000 1.058 24 I HN -0.381 7.685 8.210 0.014 0.152 0.410 25 E N -0.949 119.338 120.200 0.145 0.000 2.152 25 E HA -0.286 4.134 4.350 0.117 0.000 0.192 25 E C 1.876 178.547 176.600 0.119 0.000 0.983 25 E CA 2.510 58.978 56.400 0.112 0.000 0.818 25 E CB -0.160 29.573 29.700 0.056 0.000 0.758 25 E HN -0.526 7.885 8.360 0.085 0.000 0.467 26 R N -2.224 118.355 120.500 0.131 0.000 2.090 26 R HA -0.098 4.285 4.340 0.072 0.000 0.228 26 R C 1.911 178.273 176.300 0.103 0.000 1.110 26 R CA 1.628 57.790 56.100 0.102 0.000 0.973 26 R CB 0.049 30.408 30.300 0.098 0.000 0.869 26 R HN -0.022 8.212 8.270 0.143 0.121 0.440 27 Q N -3.719 116.181 119.800 0.167 0.000 2.212 27 Q HA -0.136 4.203 4.340 -0.002 0.000 0.199 27 Q C -0.080 175.945 176.000 0.042 0.000 0.950 27 Q CA 1.787 57.623 55.803 0.055 0.000 0.863 27 Q CB 1.213 29.929 28.738 -0.036 0.000 0.944 27 Q HN -0.187 8.134 8.270 0.277 0.116 0.465 28 N N -2.680 116.117 118.700 0.162 0.000 2.722 28 N HA 0.410 5.188 4.740 0.063 0.000 0.242 28 N C -1.976 173.612 175.510 0.131 0.000 1.398 28 N CA -2.214 50.914 53.050 0.130 0.000 0.755 28 N CB 0.308 38.910 38.487 0.192 0.000 1.268 28 N HN -0.127 8.297 8.380 0.260 0.111 0.522 29 P HA -0.033 4.483 4.420 0.070 -0.054 0.229 29 P C -0.459 176.873 177.300 0.053 0.000 1.150 29 P CA 1.242 64.381 63.100 0.064 0.000 0.765 29 P CB 0.310 32.037 31.700 0.044 0.000 0.783 30 N N -4.227 114.508 118.700 0.058 0.000 2.333 30 N HA -0.041 4.719 4.740 0.033 0.000 0.178 30 N C 0.045 175.586 175.510 0.051 0.000 1.018 30 N CA 1.127 54.204 53.050 0.045 0.000 0.882 30 N CB 0.631 39.142 38.487 0.041 0.000 0.984 30 N HN -0.567 7.914 8.380 0.066 -0.061 0.434 31 V N -4.481 115.481 119.914 0.080 0.000 2.686 31 V HA 0.114 4.387 4.120 0.052 -0.122 0.295 31 V C -0.294 175.830 176.094 0.051 0.000 1.057 31 V CA -2.205 60.142 62.300 0.077 0.000 1.012 31 V CB 0.959 32.867 31.823 0.142 0.000 1.006 31 V HN -0.491 7.661 8.190 0.104 0.100 0.477 32 K N 2.211 122.619 120.400 0.013 0.000 2.205 32 K HA 0.052 4.368 4.320 -0.006 0.000 0.279 32 K C -0.883 175.694 176.600 -0.039 0.000 1.027 32 K CA -1.441 54.836 56.287 -0.016 0.000 0.932 32 K CB 0.999 33.477 32.500 -0.038 0.000 1.032 32 K HN -0.018 8.234 8.250 0.004 0.000 0.466 33 A N 4.424 127.213 122.820 -0.052 0.000 2.312 33 A HA 0.609 5.073 4.320 -0.113 -0.212 0.326 33 A C -1.986 175.530 177.584 -0.114 0.000 1.172 33 A CA -1.725 50.255 52.037 -0.096 0.000 0.821 33 A CB 2.204 21.147 19.000 -0.095 0.000 1.166 33 A HN 0.352 8.479 8.150 -0.038 0.000 0.493 34 V N -1.222 118.601 119.914 -0.151 0.000 3.126 34 V HA 0.562 4.596 4.120 -0.145 0.000 0.314 34 V C -2.031 173.932 176.094 -0.217 0.000 1.138 34 V CA -3.166 59.029 62.300 -0.176 0.000 1.034 34 V CB 3.641 35.342 31.823 -0.203 0.000 1.075 34 V HN 0.119 8.211 8.190 -0.163 0.000 0.442 35 I N 1.124 121.558 120.570 -0.227 0.000 2.610 35 I HA 0.591 4.824 4.170 -0.276 -0.229 0.289 35 I C -1.015 174.943 176.117 -0.265 0.000 1.163 35 I CA -0.949 60.209 61.300 -0.235 0.000 1.044 35 I CB 2.522 40.434 38.000 -0.147 0.000 1.251 35 I HN -0.090 7.997 8.210 -0.204 0.000 0.424 36 L N 1.623 122.637 121.223 -0.349 0.000 2.838 36 L HA 0.630 4.868 4.340 -0.170 0.000 0.266 36 L C -2.154 174.634 176.870 -0.137 0.000 1.040 36 L CA -1.404 53.263 54.840 -0.289 0.000 0.906 36 L CB 3.776 45.561 42.059 -0.457 0.000 1.501 36 L HN 0.862 8.742 8.230 -0.401 0.109 0.407 37 E N -1.850 118.368 120.200 0.029 0.000 2.318 37 E HA 0.096 4.829 4.350 0.208 -0.258 0.265 37 E C -0.283 176.631 176.600 0.522 0.000 1.069 37 E CA -1.306 55.220 56.400 0.210 0.000 0.893 37 E CB 1.358 31.131 29.700 0.123 0.000 1.076 37 E HN 0.014 8.373 8.360 -0.002 0.000 0.414 38 E N 0.917 121.400 120.200 0.470 0.000 2.820 38 E HA -0.356 4.076 4.350 0.138 0.000 0.251 38 E C -0.625 176.135 176.600 0.267 0.000 0.944 38 E CA 1.979 58.541 56.400 0.271 0.000 0.955 38 E CB 0.163 29.877 29.700 0.023 0.000 0.904 38 E HN -0.223 8.324 8.360 0.311 0.000 0.513 39 G N 3.741 112.694 108.800 0.255 0.000 3.326 39 G HA2 -0.053 3.968 3.960 0.102 0.000 0.138 39 G HA3 -0.053 4.100 3.960 0.323 0.000 0.138 39 G C -1.079 173.946 174.900 0.208 0.000 1.172 39 G CA 0.532 45.773 45.100 0.235 0.000 1.485 39 G HN 0.074 8.213 8.290 -0.251 0.000 0.725 40 T N 5.268 120.092 114.554 0.450 0.000 2.576 40 T HA -0.062 4.405 4.350 0.195 0.000 0.251 40 T C -0.910 173.942 174.700 0.255 0.000 1.050 40 T CA 0.055 62.364 62.100 0.348 0.000 1.286 40 T CB -0.026 69.071 68.868 0.381 0.000 1.028 40 T HN 0.073 8.623 8.240 0.516 0.000 0.509 41 P HA -0.030 4.295 4.420 -0.159 0.000 0.267 41 P C -1.331 176.014 177.300 0.075 0.000 1.200 41 P CA -0.257 62.831 63.100 -0.020 0.000 0.772 41 P CB 0.606 32.297 31.700 -0.015 0.000 0.855 42 V N -1.966 117.972 119.914 0.040 0.000 3.007 42 V HA 0.394 4.635 4.120 0.201 0.000 0.311 42 V C -1.369 174.761 176.094 0.060 0.000 1.120 42 V CA -1.684 60.710 62.300 0.156 0.000 0.980 42 V CB 2.645 34.663 31.823 0.326 0.000 1.033 42 V HN -0.020 8.128 8.190 -0.071 0.000 0.429 43 T N 2.932 117.543 114.554 0.095 0.000 2.634 43 T HA 0.171 4.510 4.350 -0.017 0.000 0.247 43 T C -0.393 174.342 174.700 0.058 0.000 1.061 43 T CA -1.038 61.081 62.100 0.032 0.000 1.221 43 T CB 0.485 69.367 68.868 0.022 0.000 1.782 43 T HN -0.055 8.290 8.240 0.175 0.000 0.437 44 K N -0.501 119.926 120.400 0.045 0.000 2.107 44 K HA -0.290 4.055 4.320 0.042 0.000 0.211 44 K C 0.144 176.807 176.600 0.105 0.000 1.049 44 K CA 2.109 58.429 56.287 0.056 0.000 0.927 44 K CB -0.043 32.482 32.500 0.041 0.000 0.714 44 K HN 0.036 8.304 8.250 0.030 0.000 0.452 45 D N -2.335 118.137 120.400 0.119 0.000 2.317 45 D HA -0.023 4.692 4.640 0.124 0.000 0.252 45 D C -1.738 174.724 176.300 0.270 0.000 1.174 45 D CA 0.643 54.730 54.000 0.145 0.000 0.866 45 D CB 0.521 41.381 40.800 0.099 0.000 1.127 45 D HN -0.415 8.006 8.370 0.097 0.008 0.467 46 F N 2.847 122.823 119.950 0.042 0.000 2.773 46 F HA 0.173 4.735 4.527 0.059 0.000 0.314 46 F C -2.115 173.713 175.800 0.046 0.000 1.160 46 F CA -0.484 57.548 58.000 0.053 0.000 0.920 46 F CB 3.245 42.282 39.000 0.061 0.000 1.323 46 F HN -0.127 8.300 8.300 0.211 0.000 0.457 47 R N 2.326 122.449 120.500 -0.629 0.000 2.235 47 R HA 0.331 4.591 4.340 -0.133 0.000 0.338 47 R C 0.353 176.637 176.300 -0.027 0.000 1.087 47 R CA -2.133 53.791 56.100 -0.292 0.000 0.948 47 R CB -2.070 27.984 30.300 -0.409 0.000 1.099 47 R HN 0.368 7.516 8.270 -1.871 0.000 0.483 48 c N 2.077 120.735 118.600 0.096 0.000 2.413 48 c HA -0.374 4.351 4.570 0.258 0.000 0.276 48 c C -0.494 173.675 174.090 0.132 0.000 1.248 48 c CA 2.136 58.562 56.329 0.162 0.000 1.742 48 c CB -0.626 41.953 42.510 0.114 0.000 2.017 48 c HN 0.532 8.802 8.230 0.068 0.000 0.481 49 N N -2.521 116.219 118.700 0.067 0.000 2.389 49 N HA -0.121 4.677 4.740 0.097 0.000 0.237 49 N C -1.379 174.155 175.510 0.040 0.000 1.148 49 N CA -0.390 52.698 53.050 0.063 0.000 0.854 49 N CB -0.860 37.647 38.487 0.034 0.000 1.115 49 N HN 0.078 8.473 8.380 0.036 0.006 0.492 50 R N -2.150 118.373 120.500 0.038 0.000 2.515 50 R HA 0.429 5.020 4.340 -0.007 -0.255 0.278 50 R C -1.723 174.600 176.300 0.038 0.000 1.107 50 R CA -0.487 55.597 56.100 -0.025 0.000 0.945 50 R CB 4.058 34.263 30.300 -0.159 0.000 1.219 50 R HN -0.279 7.863 8.270 0.085 0.179 0.434 51 V N 5.106 125.025 119.914 0.009 0.000 2.304 51 V HA 0.235 4.468 4.120 0.188 0.000 0.278 51 V C -0.792 175.248 176.094 -0.090 0.000 1.018 51 V CA -1.780 60.505 62.300 -0.025 0.000 0.814 51 V CB 1.725 33.338 31.823 -0.350 0.000 1.021 51 V HN 0.707 8.883 8.190 -0.024 0.000 0.440 52 R N 6.861 127.382 120.500 0.035 0.000 2.577 52 R HA 0.156 4.595 4.340 -0.180 -0.208 0.269 52 R C -0.953 175.255 176.300 -0.153 0.000 1.084 52 R CA -0.888 55.145 56.100 -0.111 0.000 1.163 52 R CB 1.268 31.501 30.300 -0.112 0.000 1.100 52 R HN 0.255 8.698 8.270 0.287 0.000 0.547 53 I N -0.519 119.885 120.570 -0.278 0.000 2.476 53 I HA 0.202 4.330 4.170 -0.070 0.000 0.281 53 I C -1.531 174.442 176.117 -0.239 0.000 1.040 53 I CA -1.172 60.020 61.300 -0.180 0.000 1.094 53 I CB 1.745 39.652 38.000 -0.156 0.000 1.219 53 I HN 0.034 7.931 8.210 -0.359 0.098 0.450 54 W N 7.557 128.846 121.300 -0.017 0.000 2.141 54 W HA 0.778 5.694 4.660 -0.003 -0.258 0.354 54 W C -0.535 175.975 176.519 -0.014 0.000 1.297 54 W CA -0.510 56.830 57.345 -0.008 0.000 1.380 54 W CB 2.166 31.625 29.460 -0.001 0.000 1.168 54 W HN 0.170 8.448 8.180 0.280 0.070 0.639 55 V N -6.053 114.018 119.914 0.262 0.000 2.668 55 V HA 0.440 4.722 4.120 0.112 -0.096 0.304 55 V C -1.847 174.326 176.094 0.132 0.000 1.071 55 V CA -2.647 59.733 62.300 0.134 0.000 0.894 55 V CB 2.207 34.068 31.823 0.063 0.000 1.008 55 V HN 0.114 8.528 8.190 0.373 0.000 0.425 56 N N 6.044 124.797 118.700 0.089 0.000 2.419 56 N HA 0.267 5.052 4.740 0.075 0.000 0.277 56 N C 0.566 176.101 175.510 0.042 0.000 1.006 56 N CA -1.677 51.411 53.050 0.063 0.000 0.923 56 N CB 1.284 39.797 38.487 0.043 0.000 1.140 56 N HN 0.419 8.844 8.380 0.075 0.000 0.488 57 K N 3.408 123.831 120.400 0.037 0.000 2.366 57 K HA -0.342 3.993 4.320 0.025 0.000 0.202 57 K C 0.412 177.023 176.600 0.018 0.000 1.045 57 K CA 2.208 58.511 56.287 0.025 0.000 0.934 57 K CB -0.955 31.559 32.500 0.022 0.000 0.746 57 K HN 0.612 8.887 8.250 0.043 0.000 0.470 58 R N -4.828 115.682 120.500 0.018 0.000 2.332 58 R HA -0.161 4.185 4.340 0.010 0.000 0.239 58 R C 0.617 176.924 176.300 0.011 0.000 1.160 58 R CA 0.086 56.193 56.100 0.012 0.000 1.020 58 R CB -0.795 29.512 30.300 0.012 0.000 0.859 58 R HN -0.254 7.962 8.270 0.022 0.067 0.478 59 G N -2.368 106.440 108.800 0.013 0.000 2.215 59 G HA2 -0.358 3.607 3.960 0.009 0.000 0.198 59 G HA3 -0.358 3.606 3.960 0.006 0.000 0.198 59 G C -1.419 173.486 174.900 0.008 0.000 1.047 59 G CA -0.087 45.018 45.100 0.009 0.000 0.747 59 G HN -0.079 8.028 8.290 0.018 0.193 0.495 60 L N -2.643 118.588 121.223 0.014 0.000 2.582 60 L HA 0.293 4.635 4.340 0.004 0.000 0.257 60 L C -1.802 175.082 176.870 0.024 0.000 0.974 60 L CA -0.182 54.665 54.840 0.012 0.000 0.851 60 L CB 3.779 45.844 42.059 0.010 0.000 1.424 60 L HN -0.545 7.697 8.230 0.020 0.000 0.412 61 V N 0.691 120.616 119.914 0.020 0.000 3.403 61 V HA 0.018 4.167 4.120 0.048 0.000 0.305 61 V C -0.313 175.816 176.094 0.058 0.000 1.060 61 V CA -0.957 61.364 62.300 0.035 0.000 1.053 61 V CB 0.989 32.819 31.823 0.011 0.000 1.198 61 V HN 0.310 8.503 8.190 0.006 0.000 0.447 62 V N -3.618 116.352 119.914 0.093 0.000 3.138 62 V HA 0.317 4.486 4.120 0.082 0.000 0.307 62 V C -1.473 174.716 176.094 0.158 0.000 0.985 62 V CA -0.880 61.491 62.300 0.118 0.000 1.291 62 V CB 0.364 32.269 31.823 0.136 0.000 0.933 62 V HN 0.595 8.776 8.190 0.096 0.067 0.504 63 S N 0.881 116.631 115.700 0.083 0.000 2.411 63 S HA 0.387 4.915 4.470 0.098 0.000 0.294 63 S C -1.423 173.203 174.600 0.044 0.000 1.115 63 S CA -3.191 55.035 58.200 0.043 0.000 1.071 63 S CB 0.419 63.577 63.200 -0.071 0.000 0.967 63 S HN -0.290 8.052 8.310 0.053 0.000 0.488 64 P HA 0.056 4.505 4.420 0.048 0.000 0.258 64 P C -1.113 176.221 177.300 0.057 0.000 1.214 64 P CA -1.339 61.788 63.100 0.045 0.000 0.872 64 P CB -0.482 31.219 31.700 0.001 0.000 0.890 65 P HA -0.014 4.626 4.420 0.367 0.000 0.279 65 P C -1.839 175.658 177.300 0.328 0.000 1.451 65 P CA -0.291 62.982 63.100 0.288 0.000 0.783 65 P CB -1.070 30.780 31.700 0.250 0.000 1.490 66 R N -4.433 116.204 120.500 0.228 0.000 2.548 66 R HA 0.338 4.965 4.340 0.224 -0.152 0.280 66 R C -1.040 175.343 176.300 0.139 0.000 1.061 66 R CA -1.367 54.839 56.100 0.176 0.000 0.915 66 R CB 2.598 32.939 30.300 0.069 0.000 1.210 66 R HN -0.400 7.800 8.270 0.147 0.158 0.442 67 I N 3.102 123.786 120.570 0.189 0.000 3.076 67 I HA 0.206 4.461 4.170 0.141 0.000 0.313 67 I C -0.002 176.181 176.117 0.110 0.000 1.053 67 I CA -1.519 59.893 61.300 0.187 0.000 1.048 67 I CB 2.447 40.626 38.000 0.299 0.000 1.264 67 I HN -0.107 8.221 8.210 0.197 0.000 0.498 68 G N 0.000 108.888 108.800 0.147 0.000 0.000 68 G HA2 0.000 nan 3.960 nan 0.000 0.000 68 G HA3 0.000 4.043 3.960 0.138 0.000 0.000 68 G CA 0.000 45.164 45.100 0.107 0.000 0.000 68 G HN 0.000 8.444 8.290 0.256 0.000 0.000