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 2jov_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHKDIFTSVV RVRGSKKYNV VPVKSNKPVE ISKWIDFSNV LSRLYVGVPT DATA SEQUENCE KSGNVVCKNI MNTGVDIICT KNLPKDSLEH HHHHH 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 4.331 4.480 -0.249 0.000 0.227 1 M C 0.000 176.079 176.300 -0.368 0.000 1.140 1 M CA 0.000 55.144 55.300 -0.260 0.000 0.988 1 M CB 0.000 32.440 32.600 -0.267 0.000 1.302 2 H N -0.376 118.693 119.070 -0.003 0.000 2.269 2 H HA 0.390 4.946 4.556 -0.000 0.000 0.216 2 H C 0.011 175.341 175.328 0.004 0.000 0.985 2 H CA 0.196 56.245 56.048 0.002 0.000 1.274 2 H CB 1.250 31.016 29.762 0.007 0.000 1.283 2 H HN -0.213 8.034 8.280 -0.054 0.000 0.491 3 K N -0.690 119.806 120.400 0.160 0.000 2.444 3 K HA 0.157 4.520 4.320 0.071 0.000 0.252 3 K C -2.061 174.582 176.600 0.072 0.000 0.993 3 K CA -0.827 55.517 56.287 0.095 0.000 0.847 3 K CB 3.007 35.566 32.500 0.099 0.000 1.340 3 K HN -0.449 7.923 8.250 0.204 0.000 0.446 4 D N 0.855 121.292 120.400 0.063 0.000 2.342 4 D HA 0.219 4.877 4.640 0.030 0.000 0.243 4 D C -0.770 175.595 176.300 0.109 0.000 1.019 4 D CA -1.225 52.800 54.000 0.042 0.000 0.864 4 D CB 2.821 43.599 40.800 -0.037 0.000 1.315 4 D HN 0.399 8.731 8.370 0.073 0.082 0.468 5 I N 3.122 123.751 120.570 0.098 0.000 2.581 5 I HA -0.214 4.072 4.170 0.195 0.000 0.285 5 I C -0.530 175.730 176.117 0.239 0.000 1.129 5 I CA -0.473 60.922 61.300 0.158 0.000 1.397 5 I CB -1.577 36.484 38.000 0.101 0.000 1.399 5 I HN 0.374 8.617 8.210 0.056 0.000 0.537 6 F N 9.913 130.004 119.950 0.235 0.000 2.578 6 F HA -0.164 4.747 4.527 0.640 0.000 0.381 6 F C -1.970 174.014 175.800 0.307 0.000 1.069 6 F CA 1.190 59.428 58.000 0.396 0.000 1.231 6 F CB 1.003 40.240 39.000 0.394 0.000 1.086 6 F HN 0.434 9.023 8.300 0.482 0.000 0.564 7 T N 9.138 123.516 114.554 -0.293 0.000 3.109 7 T HA 0.640 4.990 4.350 -0.390 -0.233 0.311 7 T C -1.338 173.163 174.700 -0.332 0.000 1.011 7 T CA -0.318 61.590 62.100 -0.320 0.000 1.026 7 T CB 2.340 71.170 68.868 -0.063 0.000 1.047 7 T HN -0.191 8.109 8.240 0.100 0.000 0.448 8 S N 4.904 120.298 115.700 -0.511 0.000 2.705 8 S HA 0.558 4.940 4.470 -0.146 0.000 0.280 8 S C -2.315 172.185 174.600 -0.167 0.000 1.174 8 S CA -1.477 56.515 58.200 -0.347 0.000 0.823 8 S CB 1.756 64.604 63.200 -0.586 0.000 1.162 8 S HN 0.711 8.737 8.310 -0.473 0.000 0.487 9 V N 2.164 122.012 119.914 -0.110 0.000 2.409 9 V HA 0.437 4.673 4.120 -0.064 -0.155 0.291 9 V C -1.217 174.835 176.094 -0.070 0.000 1.020 9 V CA -1.065 61.194 62.300 -0.068 0.000 0.848 9 V CB 1.438 33.236 31.823 -0.041 0.000 0.990 9 V HN 0.167 8.284 8.190 -0.122 0.000 0.430 10 V N 7.119 126.995 119.914 -0.063 0.000 2.769 10 V HA 0.350 4.405 4.120 -0.109 0.000 0.312 10 V C -1.718 174.314 176.094 -0.104 0.000 1.058 10 V CA -3.590 58.658 62.300 -0.086 0.000 0.952 10 V CB 3.988 35.775 31.823 -0.059 0.000 1.019 10 V HN 0.590 8.748 8.190 -0.053 0.000 0.445 11 R N 5.107 125.490 120.500 -0.195 0.000 2.389 11 R HA -0.079 4.210 4.340 -0.086 0.000 0.295 11 R C -1.247 175.008 176.300 -0.074 0.000 1.075 11 R CA 0.519 56.504 56.100 -0.191 0.000 1.005 11 R CB 0.639 30.653 30.300 -0.478 0.000 0.987 11 R HN 0.445 8.552 8.270 -0.272 0.000 0.452 12 V N 4.317 124.259 119.914 0.048 0.000 2.334 12 V HA 0.498 4.886 4.120 0.095 -0.211 0.281 12 V C -0.949 175.246 176.094 0.168 0.000 1.016 12 V CA -1.064 61.295 62.300 0.099 0.000 0.832 12 V CB 0.889 32.751 31.823 0.066 0.000 0.999 12 V HN 0.493 8.715 8.190 0.052 0.000 0.439 13 R N 8.866 129.499 120.500 0.222 0.000 2.235 13 R HA 0.167 4.610 4.340 0.171 0.000 0.338 13 R C -0.888 175.461 176.300 0.081 0.000 1.087 13 R CA -0.939 55.262 56.100 0.169 0.000 0.948 13 R CB -0.218 30.157 30.300 0.126 0.000 1.099 13 R HN 0.558 8.860 8.270 0.224 0.103 0.483 14 G N 4.163 113.003 108.800 0.067 0.000 2.340 14 G HA2 -0.122 3.854 3.960 0.027 0.000 0.300 14 G HA3 -0.122 3.864 3.960 0.044 0.000 0.300 14 G C -2.724 172.204 174.900 0.046 0.000 1.488 14 G CA -0.231 44.895 45.100 0.044 0.000 0.878 14 G HN -0.686 7.651 8.290 0.079 0.000 0.618 15 S N 1.009 116.728 115.700 0.032 0.000 2.485 15 S HA 0.117 4.607 4.470 0.033 0.000 0.312 15 S C -0.805 173.818 174.600 0.038 0.000 1.102 15 S CA 0.133 58.351 58.200 0.030 0.000 1.066 15 S CB -0.143 63.067 63.200 0.016 0.000 1.102 15 S HN 0.293 8.618 8.310 0.024 0.000 0.519 16 K N 4.179 124.612 120.400 0.055 0.000 3.099 16 K HA 0.415 4.923 4.320 0.057 -0.153 0.197 16 K C -0.324 176.337 176.600 0.101 0.000 1.114 16 K CA -1.223 55.109 56.287 0.075 0.000 1.024 16 K CB -0.542 32.011 32.500 0.087 0.000 0.711 16 K HN -0.130 8.156 8.250 0.059 0.000 0.432 17 K N -1.357 119.066 120.400 0.039 0.000 10.062 17 K HA -0.479 3.805 4.320 -0.061 0.000 0.515 17 K C -0.709 175.845 176.600 -0.076 0.000 0.373 17 K CA 2.879 59.139 56.287 -0.045 0.000 1.953 17 K CB -1.171 31.276 32.500 -0.088 0.000 0.729 17 K HN 0.098 8.364 8.250 0.026 0.000 1.124 18 Y N -1.524 118.786 120.300 0.017 0.000 2.188 18 Y HA -0.087 4.472 4.550 0.016 0.000 0.360 18 Y C 0.551 176.464 175.900 0.022 0.000 1.324 18 Y CA 0.324 58.434 58.100 0.017 0.000 1.726 18 Y CB 0.620 39.089 38.460 0.015 0.000 1.536 18 Y HN -0.319 8.073 8.280 0.288 0.061 0.628 19 N N -5.211 113.622 118.700 0.222 0.000 2.430 19 N HA 0.000 4.813 4.740 0.121 0.000 0.235 19 N C -1.530 174.045 175.510 0.108 0.000 1.108 19 N CA 0.551 53.680 53.050 0.132 0.000 0.834 19 N CB 2.338 40.882 38.487 0.096 0.000 1.430 19 N HN 0.194 8.750 8.380 0.293 0.000 0.463 20 V N -4.822 115.153 119.914 0.102 0.000 3.001 20 V HA 0.697 4.911 4.120 0.023 -0.080 0.314 20 V C -1.744 174.350 176.094 -0.001 0.000 1.099 20 V CA -2.005 60.318 62.300 0.037 0.000 0.989 20 V CB 3.341 35.174 31.823 0.017 0.000 1.040 20 V HN -0.855 7.425 8.190 0.149 0.000 0.434 21 V N 1.338 121.230 119.914 -0.037 0.000 2.588 21 V HA 0.538 4.581 4.120 -0.128 0.000 0.304 21 V C -2.512 173.542 176.094 -0.067 0.000 1.042 21 V CA -4.322 57.930 62.300 -0.080 0.000 0.877 21 V CB 4.655 36.433 31.823 -0.076 0.000 0.996 21 V HN 0.647 8.817 8.190 -0.033 0.000 0.425 22 P HA 0.298 4.846 4.420 -0.062 -0.165 0.276 22 P C -1.306 175.961 177.300 -0.055 0.000 1.264 22 P CA -0.852 62.209 63.100 -0.065 0.000 0.769 22 P CB -0.579 31.084 31.700 -0.062 0.000 0.840 23 V N -0.461 119.423 119.914 -0.051 0.000 2.769 23 V HA 0.727 4.950 4.120 -0.005 -0.107 0.312 23 V C -1.645 174.435 176.094 -0.023 0.000 1.058 23 V CA -2.770 59.525 62.300 -0.010 0.000 0.952 23 V CB 2.859 34.711 31.823 0.049 0.000 1.019 23 V HN 0.861 9.008 8.190 -0.072 0.000 0.445 24 K N -0.341 120.089 120.400 0.050 0.000 2.439 24 K HA 0.975 5.517 4.320 0.034 -0.201 0.260 24 K C -1.570 175.153 176.600 0.205 0.000 1.032 24 K CA -2.343 53.998 56.287 0.089 0.000 0.882 24 K CB 4.061 36.589 32.500 0.046 0.000 1.420 24 K HN 1.056 9.233 8.250 0.059 0.109 0.455 25 S N -0.703 115.153 115.700 0.260 0.000 2.638 25 S HA 0.637 5.384 4.470 0.174 -0.173 0.298 25 S C 0.784 175.464 174.600 0.132 0.000 1.111 25 S CA -3.056 55.279 58.200 0.224 0.000 1.027 25 S CB 2.124 65.515 63.200 0.318 0.000 1.064 25 S HN 0.062 8.522 8.310 0.251 0.000 0.525 26 N N 3.311 122.063 118.700 0.087 0.000 2.300 26 N HA -0.041 4.733 4.740 0.057 0.000 0.179 26 N C -0.121 175.429 175.510 0.067 0.000 1.016 26 N CA 1.421 54.508 53.050 0.061 0.000 0.876 26 N CB 0.510 39.019 38.487 0.035 0.000 0.979 26 N HN 0.132 8.556 8.380 0.073 0.000 0.432 27 K N 0.157 120.606 120.400 0.082 0.000 2.328 27 K HA 0.497 4.858 4.320 0.069 0.000 0.246 27 K C -2.762 173.909 176.600 0.117 0.000 0.955 27 K CA -3.130 53.206 56.287 0.081 0.000 0.817 27 K CB 1.480 34.017 32.500 0.061 0.000 1.208 27 K HN -0.833 7.472 8.250 0.091 0.000 0.432 28 P HA 0.008 4.512 4.420 0.139 0.000 0.268 28 P C -1.120 176.263 177.300 0.139 0.000 1.204 28 P CA -0.169 63.005 63.100 0.122 0.000 0.768 28 P CB 0.129 31.886 31.700 0.096 0.000 0.842 29 V N 2.991 123.010 119.914 0.176 0.000 2.864 29 V HA 0.294 4.497 4.120 0.137 0.000 0.314 29 V C -0.905 175.263 176.094 0.123 0.000 1.073 29 V CA -2.605 59.798 62.300 0.171 0.000 0.956 29 V CB 3.478 35.464 31.823 0.271 0.000 1.023 29 V HN 0.814 8.994 8.190 0.191 0.125 0.435 30 E N 2.593 122.833 120.200 0.067 0.000 2.398 30 E HA -0.052 4.331 4.350 0.055 0.000 0.263 30 E C 0.370 177.008 176.600 0.064 0.000 1.046 30 E CA -0.153 56.275 56.400 0.047 0.000 0.908 30 E CB 0.381 30.090 29.700 0.016 0.000 0.963 30 E HN 0.211 8.598 8.360 0.045 0.000 0.431 31 I N 1.737 122.342 120.570 0.059 0.000 2.454 31 I HA -0.418 3.844 4.170 0.154 0.000 0.254 31 I C 0.571 176.775 176.117 0.145 0.000 1.156 31 I CA 3.235 64.590 61.300 0.091 0.000 1.433 31 I CB 0.124 38.116 38.000 -0.013 0.000 1.082 31 I HN 0.560 8.790 8.210 0.033 0.000 0.432 32 S N -0.853 114.881 115.700 0.058 0.000 2.423 32 S HA -0.267 4.240 4.470 0.062 0.000 0.231 32 S C 1.798 176.372 174.600 -0.044 0.000 1.014 32 S CA 2.776 60.991 58.200 0.026 0.000 0.965 32 S CB -0.606 62.591 63.200 -0.005 0.000 0.785 32 S HN -0.048 8.253 8.310 0.032 0.028 0.495 33 K N 1.557 121.879 120.400 -0.131 0.000 2.323 33 K HA 0.027 4.058 4.320 -0.481 0.000 0.197 33 K C 1.397 177.696 176.600 -0.503 0.000 1.043 33 K CA 0.754 56.754 56.287 -0.479 0.000 0.997 33 K CB -0.445 31.653 32.500 -0.670 0.000 0.807 33 K HN -0.242 7.819 8.250 -0.067 0.149 0.497 34 W N 2.566 123.760 121.300 -0.176 0.000 2.338 34 W HA -0.375 4.599 4.660 0.524 0.000 0.304 34 W C 1.275 177.906 176.519 0.187 0.000 1.212 34 W CA 5.272 62.734 57.345 0.194 0.000 1.264 34 W CB -0.167 29.413 29.460 0.199 0.000 1.142 34 W HN -0.260 7.935 8.180 0.204 0.107 0.512 35 I N -2.645 118.014 120.570 0.148 0.000 2.202 35 I HA -0.630 3.360 4.170 -0.300 0.000 0.242 35 I C 1.659 177.700 176.117 -0.127 0.000 1.091 35 I CA 4.080 65.347 61.300 -0.054 0.000 1.368 35 I CB -0.606 37.457 38.000 0.106 0.000 1.058 35 I HN -0.706 7.699 8.210 0.325 0.000 0.410 36 D N 0.322 120.630 120.400 -0.153 0.000 2.104 36 D HA -0.310 4.280 4.640 -0.084 0.000 0.194 36 D C 2.357 178.619 176.300 -0.064 0.000 0.994 36 D CA 3.589 57.497 54.000 -0.153 0.000 0.830 36 D CB -0.070 40.581 40.800 -0.249 0.000 0.959 36 D HN -0.735 7.467 8.370 -0.161 0.071 0.452 37 F N -2.082 117.744 119.950 -0.206 0.000 2.186 37 F HA -0.165 4.193 4.527 -0.282 0.000 0.299 37 F C 2.369 178.055 175.800 -0.190 0.000 1.090 37 F CA 1.853 59.647 58.000 -0.344 0.000 1.307 37 F CB -0.660 37.788 39.000 -0.918 0.000 1.019 37 F HN 0.289 8.210 8.300 -0.449 0.110 0.489 38 S N 0.068 115.798 115.700 0.049 0.000 2.399 38 S HA -0.357 4.149 4.470 0.061 0.000 0.231 38 S C 2.166 176.725 174.600 -0.068 0.000 1.022 38 S CA 4.276 62.444 58.200 -0.053 0.000 0.983 38 S CB -0.347 62.626 63.200 -0.379 0.000 0.803 38 S HN -0.205 8.021 8.310 -0.019 0.073 0.480 39 N N 2.049 120.713 118.700 -0.061 0.000 2.120 39 N HA -0.261 4.449 4.740 -0.050 0.000 0.188 39 N C 1.696 177.193 175.510 -0.023 0.000 1.024 39 N CA 2.746 55.771 53.050 -0.041 0.000 0.852 39 N CB -0.159 38.309 38.487 -0.031 0.000 1.003 39 N HN -0.187 8.053 8.380 -0.071 0.098 0.424 40 V N -0.283 119.629 119.914 -0.004 0.000 2.343 40 V HA -0.455 3.661 4.120 -0.007 0.000 0.247 40 V C 1.981 178.057 176.094 -0.030 0.000 1.051 40 V CA 3.687 65.981 62.300 -0.009 0.000 1.036 40 V CB -0.044 31.777 31.823 -0.003 0.000 0.654 40 V HN -0.634 7.473 8.190 0.015 0.092 0.451 41 L N -2.078 119.127 121.223 -0.030 0.000 2.265 41 L HA -0.291 4.012 4.340 -0.061 0.000 0.215 41 L C 2.208 179.014 176.870 -0.107 0.000 1.117 41 L CA 2.413 57.221 54.840 -0.054 0.000 0.782 41 L CB -0.902 41.152 42.059 -0.009 0.000 0.914 41 L HN 0.128 8.284 8.230 -0.006 0.071 0.441 42 S N -1.543 114.105 115.700 -0.086 0.000 2.515 42 S HA -0.109 4.279 4.470 -0.137 0.000 0.231 42 S C 0.383 174.929 174.600 -0.090 0.000 0.987 42 S CA 2.606 60.746 58.200 -0.099 0.000 0.936 42 S CB -0.084 63.079 63.200 -0.063 0.000 0.766 42 S HN -0.162 7.952 8.310 -0.060 0.161 0.528 43 R N -1.158 119.307 120.500 -0.058 0.000 2.437 43 R HA 0.160 4.523 4.340 0.038 0.000 0.257 43 R C -0.892 175.421 176.300 0.022 0.000 0.927 43 R CA -0.221 55.882 56.100 0.004 0.000 1.078 43 R CB 0.648 30.961 30.300 0.022 0.000 1.161 43 R HN -0.429 7.640 8.270 -0.055 0.168 0.529 44 L N 1.044 122.219 121.223 -0.079 0.000 2.307 44 L HA 0.221 4.595 4.340 0.055 0.000 0.284 44 L C -2.407 174.367 176.870 -0.159 0.000 1.023 44 L CA -0.629 54.186 54.840 -0.042 0.000 0.810 44 L CB 2.304 44.335 42.059 -0.047 0.000 1.231 44 L HN -0.706 7.233 8.230 -0.140 0.207 0.423 45 Y N 3.284 123.582 120.300 -0.003 0.000 2.345 45 Y HA 0.297 5.034 4.550 0.003 -0.185 0.331 45 Y C -0.200 175.699 175.900 -0.001 0.000 0.959 45 Y CA -1.599 56.501 58.100 0.000 0.000 1.204 45 Y CB 1.054 39.515 38.460 0.002 0.000 1.135 45 Y HN 0.055 8.466 8.280 0.218 0.000 0.477 46 V N 4.605 124.575 119.914 0.092 0.000 2.508 46 V HA -0.012 4.141 4.120 0.054 0.000 0.281 46 V C -0.364 175.781 176.094 0.085 0.000 1.041 46 V CA 0.020 62.358 62.300 0.063 0.000 1.016 46 V CB 0.340 32.177 31.823 0.023 0.000 0.984 46 V HN 0.397 8.604 8.190 0.029 0.000 0.478 47 G N 5.032 113.871 108.800 0.065 0.000 4.044 47 G HA2 0.167 4.307 3.960 0.070 0.000 0.297 47 G HA3 0.167 4.158 3.960 0.051 0.000 0.297 47 G C -1.505 173.417 174.900 0.037 0.000 1.101 47 G CA -0.299 44.835 45.100 0.057 0.000 0.884 47 G HN 0.349 8.670 8.290 0.052 0.000 0.538 48 V N 0.588 120.520 119.914 0.031 0.000 2.409 48 V HA 0.257 4.389 4.120 0.020 0.000 0.290 48 V C -2.203 173.902 176.094 0.019 0.000 1.017 48 V CA -3.473 58.840 62.300 0.020 0.000 0.841 48 V CB 2.787 34.618 31.823 0.012 0.000 1.003 48 V HN -0.597 7.546 8.190 0.033 0.067 0.426 49 P HA 0.110 4.543 4.420 0.023 0.000 0.277 49 P C -1.319 175.989 177.300 0.013 0.000 1.354 49 P CA -0.354 62.760 63.100 0.024 0.000 0.891 49 P CB -0.345 31.377 31.700 0.036 0.000 1.058 50 T N 3.686 118.241 114.554 0.002 0.000 2.773 50 T HA 0.215 4.566 4.350 0.002 0.000 0.278 50 T C -1.181 173.514 174.700 -0.009 0.000 1.011 50 T CA -1.927 60.172 62.100 -0.002 0.000 1.014 50 T CB 2.736 71.602 68.868 -0.005 0.000 1.293 50 T HN -0.525 7.713 8.240 -0.004 0.000 0.554 51 K N -1.272 119.123 120.400 -0.009 0.000 2.362 51 K HA 0.256 4.568 4.320 -0.013 0.000 0.245 51 K C -0.956 175.634 176.600 -0.018 0.000 1.040 51 K CA -1.301 54.979 56.287 -0.012 0.000 0.961 51 K CB 0.861 33.358 32.500 -0.006 0.000 1.252 51 K HN 0.012 8.258 8.250 -0.006 0.000 0.503 52 S N -1.401 114.288 115.700 -0.018 0.000 2.564 52 S HA -0.283 4.306 4.470 -0.026 -0.135 0.278 52 S C 1.131 175.725 174.600 -0.011 0.000 1.333 52 S CA 0.410 58.599 58.200 -0.019 0.000 1.048 52 S CB 0.299 63.488 63.200 -0.018 0.000 0.900 52 S HN -0.085 8.216 8.310 -0.015 0.000 0.505 53 G N 2.723 111.518 108.800 -0.009 0.000 2.165 53 G HA2 -0.428 3.533 3.960 0.001 0.000 0.226 53 G HA3 -0.428 3.531 3.960 -0.002 0.000 0.226 53 G C -1.561 173.337 174.900 -0.004 0.000 1.035 53 G CA -0.074 45.024 45.100 -0.003 0.000 0.744 53 G HN 0.699 8.875 8.290 -0.012 0.107 0.501 54 N N -1.202 117.494 118.700 -0.007 0.000 2.426 54 N HA 0.183 4.919 4.740 -0.007 0.000 0.275 54 N C -0.673 174.833 175.510 -0.007 0.000 1.019 54 N CA -1.410 51.636 53.050 -0.007 0.000 0.941 54 N CB 1.394 39.876 38.487 -0.009 0.000 1.123 54 N HN -0.541 7.834 8.380 -0.009 0.000 0.486 55 V N 3.537 123.445 119.914 -0.010 0.000 2.455 55 V HA -0.051 4.243 4.120 -0.013 -0.182 0.273 55 V C 0.027 176.110 176.094 -0.019 0.000 1.045 55 V CA 0.612 62.903 62.300 -0.015 0.000 0.976 55 V CB -0.035 31.776 31.823 -0.020 0.000 0.993 55 V HN 0.322 8.506 8.190 -0.009 0.000 0.475 56 V N 7.599 127.499 119.914 -0.023 0.000 2.283 56 V HA -0.057 4.053 4.120 -0.018 0.000 0.239 56 V C 0.241 176.310 176.094 -0.041 0.000 1.035 56 V CA 1.292 63.576 62.300 -0.026 0.000 1.018 56 V CB 0.406 32.215 31.823 -0.023 0.000 0.658 56 V HN 0.745 8.922 8.190 -0.022 0.000 0.459 57 C N -0.199 119.061 119.300 -0.067 0.000 2.397 57 C HA 0.216 4.636 4.460 -0.067 0.000 0.325 57 C C -1.779 173.146 174.990 -0.108 0.000 1.201 57 C CA -1.705 57.260 59.018 -0.089 0.000 1.377 57 C CB 1.953 29.622 27.740 -0.118 0.000 2.038 57 C HN -0.294 7.893 8.230 -0.071 0.000 0.457 58 K N 4.385 124.735 120.400 -0.085 0.000 2.172 58 K HA 0.014 4.278 4.320 -0.094 0.000 0.276 58 K C -0.445 176.097 176.600 -0.097 0.000 1.013 58 K CA 0.315 56.552 56.287 -0.083 0.000 0.913 58 K CB 0.824 33.292 32.500 -0.053 0.000 1.055 58 K HN 0.271 8.480 8.250 -0.067 0.000 0.461 59 N N 2.169 120.802 118.700 -0.111 0.000 2.726 59 N HA -0.388 4.481 4.740 -0.101 -0.189 0.253 59 N C -1.116 174.304 175.510 -0.151 0.000 1.059 59 N CA 0.945 53.931 53.050 -0.106 0.000 0.701 59 N CB -1.570 36.879 38.487 -0.063 0.000 0.899 59 N HN 0.699 8.913 8.380 -0.111 0.100 0.548 60 I N -0.989 119.415 120.570 -0.275 0.000 2.598 60 I HA -0.082 3.940 4.170 -0.247 0.000 0.284 60 I C 0.011 175.973 176.117 -0.258 0.000 1.140 60 I CA 2.014 63.093 61.300 -0.369 0.000 1.420 60 I CB 0.715 38.291 38.000 -0.707 0.000 1.387 60 I HN -0.817 7.201 8.210 -0.320 0.000 0.553 61 M N 5.380 124.917 119.600 -0.105 0.000 2.818 61 M HA -0.412 4.073 4.480 0.009 0.000 0.194 61 M C -0.992 175.318 176.300 0.018 0.000 0.586 61 M CA 0.564 55.874 55.300 0.018 0.000 0.664 61 M CB -3.306 29.401 32.600 0.178 0.000 2.418 61 M HN 0.568 8.790 8.290 -0.114 0.000 0.517 62 N N -1.581 117.105 118.700 -0.024 0.000 2.641 62 N HA -0.340 4.466 4.740 -0.032 -0.085 0.267 62 N C -0.296 175.219 175.510 0.007 0.000 1.087 62 N CA 1.311 54.352 53.050 -0.015 0.000 0.731 62 N CB -0.558 37.926 38.487 -0.006 0.000 0.886 62 N HN -0.047 8.263 8.380 -0.057 0.035 0.547 63 T N -3.220 111.333 114.554 -0.001 0.000 3.026 63 T HA 0.034 4.412 4.350 0.046 0.000 0.245 63 T C 0.085 174.791 174.700 0.010 0.000 1.004 63 T CA -0.390 61.730 62.100 0.034 0.000 1.069 63 T CB 1.654 70.583 68.868 0.101 0.000 1.005 63 T HN -0.037 8.072 8.240 -0.041 0.106 0.472 64 G N 1.747 110.534 108.800 -0.020 0.000 2.163 64 G HA2 -0.188 3.973 3.960 -0.026 0.000 0.213 64 G HA3 -0.188 3.769 3.960 -0.006 0.000 0.213 64 G C -2.056 172.829 174.900 -0.025 0.000 0.991 64 G CA -0.200 44.889 45.100 -0.019 0.000 0.653 64 G HN -0.245 8.018 8.290 -0.044 0.000 0.518 65 V N -0.091 119.794 119.914 -0.049 0.000 2.834 65 V HA 0.410 4.520 4.120 -0.018 0.000 0.313 65 V C -2.348 173.689 176.094 -0.096 0.000 1.060 65 V CA -2.797 59.472 62.300 -0.052 0.000 0.989 65 V CB 2.340 34.142 31.823 -0.034 0.000 1.041 65 V HN -0.938 7.168 8.190 -0.069 0.042 0.459 66 D N 5.832 126.195 120.400 -0.061 0.000 2.192 66 D HA 0.351 4.937 4.640 -0.089 0.000 0.246 66 D C -1.198 175.071 176.300 -0.053 0.000 1.042 66 D CA -0.099 53.864 54.000 -0.062 0.000 0.847 66 D CB 2.596 43.380 40.800 -0.026 0.000 1.186 66 D HN 0.254 8.950 8.370 -0.025 -0.342 0.461 67 I N 2.521 123.047 120.570 -0.072 0.000 2.355 67 I HA 0.395 4.737 4.170 0.055 -0.139 0.288 67 I C -1.317 174.807 176.117 0.012 0.000 0.999 67 I CA -1.921 59.370 61.300 -0.014 0.000 1.163 67 I CB 0.260 38.217 38.000 -0.072 0.000 1.316 67 I HN -0.194 7.959 8.210 -0.095 0.000 0.454 68 I N 2.223 122.818 120.570 0.042 0.000 2.509 68 I HA 1.019 5.437 4.170 0.008 -0.244 0.293 68 I C -0.939 175.191 176.117 0.022 0.000 1.020 68 I CA -2.744 58.569 61.300 0.022 0.000 1.088 68 I CB 3.440 41.450 38.000 0.016 0.000 1.267 68 I HN 1.186 9.442 8.210 0.076 0.000 0.430 69 C N 5.988 125.290 119.300 0.003 0.000 2.514 69 C HA 0.168 4.748 4.460 -0.012 -0.127 0.392 69 C C 0.441 175.418 174.990 -0.022 0.000 1.294 69 C CA 0.128 59.138 59.018 -0.014 0.000 1.957 69 C CB 1.093 28.817 27.740 -0.026 0.000 2.541 69 C HN 0.684 8.914 8.230 -0.001 0.000 0.569 70 T N 3.055 117.591 114.554 -0.031 0.000 3.054 70 T HA -0.064 4.356 4.350 -0.023 -0.084 0.255 70 T C -0.792 173.877 174.700 -0.053 0.000 1.035 70 T CA -0.425 61.656 62.100 -0.031 0.000 0.941 70 T CB -0.042 68.814 68.868 -0.020 0.000 1.026 70 T HN -0.016 8.202 8.240 -0.036 0.000 0.533 71 K N 1.478 121.828 120.400 -0.082 0.000 2.130 71 K HA 0.031 4.284 4.320 -0.112 0.000 0.268 71 K C -1.415 175.112 176.600 -0.121 0.000 0.983 71 K CA -1.580 54.629 56.287 -0.131 0.000 0.893 71 K CB 1.259 33.628 32.500 -0.218 0.000 1.066 71 K HN -0.614 7.532 8.250 -0.079 0.056 0.450 72 N N 3.066 121.698 118.700 -0.112 0.000 2.419 72 N HA 0.092 4.988 4.740 -0.049 -0.185 0.264 72 N C -0.661 174.807 175.510 -0.070 0.000 1.031 72 N CA -0.142 52.870 53.050 -0.064 0.000 0.951 72 N CB 0.808 39.282 38.487 -0.022 0.000 1.101 72 N HN 0.124 8.436 8.380 -0.114 0.000 0.488 73 L N 4.319 125.522 121.223 -0.034 0.000 2.255 73 L HA 0.510 4.873 4.340 0.038 0.000 0.289 73 L C -1.971 174.945 176.870 0.076 0.000 1.046 73 L CA -4.013 50.842 54.840 0.025 0.000 0.816 73 L CB -0.458 41.612 42.059 0.019 0.000 1.197 73 L HN 0.548 8.762 8.230 -0.028 0.000 0.427 74 P HA 0.221 4.681 4.420 0.066 0.000 0.274 74 P C -1.044 176.306 177.300 0.084 0.000 1.504 74 P CA -0.772 62.387 63.100 0.099 0.000 1.011 74 P CB -0.502 31.266 31.700 0.112 0.000 1.366 75 K N 3.336 123.770 120.400 0.058 0.000 1.984 75 K HA -0.256 4.097 4.320 0.055 0.000 0.209 75 K C -0.645 175.972 176.600 0.029 0.000 1.046 75 K CA 2.632 58.945 56.287 0.044 0.000 0.934 75 K CB 0.347 32.866 32.500 0.032 0.000 0.717 75 K HN -0.151 8.128 8.250 0.048 0.000 0.438 76 D N -0.825 119.588 120.400 0.021 0.000 2.392 76 D HA 0.177 4.822 4.640 0.008 0.000 0.228 76 D C -0.727 175.579 176.300 0.011 0.000 1.074 76 D CA -0.217 53.788 54.000 0.009 0.000 0.838 76 D CB 0.997 41.797 40.800 -0.001 0.000 1.067 76 D HN -0.041 8.341 8.370 0.021 0.000 0.511 77 S N 5.504 121.210 115.700 0.012 0.000 3.483 77 S HA 0.153 4.636 4.470 0.021 0.000 0.274 77 S C -0.518 174.085 174.600 0.005 0.000 1.289 77 S CA -0.086 58.124 58.200 0.016 0.000 0.938 77 S CB -0.692 62.522 63.200 0.022 0.000 1.453 77 S HN 0.542 8.857 8.310 0.009 0.000 0.494 78 L N 5.816 127.037 121.223 -0.004 0.000 2.353 78 L HA 0.154 4.477 4.340 -0.028 0.000 0.269 78 L C -0.911 175.950 176.870 -0.014 0.000 1.085 78 L CA -0.571 54.256 54.840 -0.021 0.000 0.938 78 L CB -0.536 41.502 42.059 -0.035 0.000 1.312 78 L HN -0.284 7.912 8.230 0.001 0.034 0.429 79 E N 5.543 125.726 120.200 -0.028 0.000 2.109 79 E HA 0.111 4.461 4.350 -0.000 0.000 0.278 79 E C -1.029 175.518 176.600 -0.089 0.000 0.954 79 E CA -0.333 56.042 56.400 -0.042 0.000 0.779 79 E CB 1.010 30.686 29.700 -0.040 0.000 1.093 79 E HN 0.149 8.490 8.360 -0.033 0.000 0.401 80 H N 7.881 126.873 119.070 -0.130 0.000 2.507 80 H HA 0.256 4.682 4.556 -0.217 0.000 0.271 80 H C -0.940 174.353 175.328 -0.058 0.000 1.224 80 H CA -0.275 55.693 56.048 -0.133 0.000 1.000 80 H CB -0.039 29.677 29.762 -0.076 0.000 1.663 80 H HN 0.458 8.794 8.280 0.092 0.000 0.548 81 H N 2.094 121.021 119.070 -0.238 0.000 2.460 81 H HA 0.044 4.501 4.556 -0.166 0.000 0.297 81 H C -0.040 175.209 175.328 -0.132 0.000 1.023 81 H CA 1.513 57.461 56.048 -0.167 0.000 1.321 81 H CB 2.359 32.081 29.762 -0.067 0.000 1.455 81 H HN 0.167 8.639 8.280 -0.136 -0.274 0.539 82 H N -1.500 117.507 119.070 -0.104 0.000 2.502 82 H HA 0.307 4.726 4.556 -0.229 0.000 0.338 82 H C -0.421 174.877 175.328 -0.050 0.000 1.155 82 H CA -1.479 54.492 56.048 -0.129 0.000 1.237 82 H CB 0.891 30.613 29.762 -0.066 0.000 1.534 82 H HN -0.264 8.084 8.280 -0.443 -0.334 0.523 83 H N 2.906 122.023 119.070 0.079 0.000 2.501 83 H HA -0.162 4.440 4.556 0.076 0.000 0.317 83 H C 0.151 175.656 175.328 0.295 0.000 1.057 83 H CA 1.638 57.757 56.048 0.117 0.000 1.371 83 H CB 1.246 31.045 29.762 0.062 0.000 1.501 83 H HN 0.350 8.751 8.280 0.202 0.000 0.620 84 H N -3.539 115.711 119.070 0.299 0.000 3.016 84 H HA 0.069 4.605 4.556 -0.033 0.000 0.289 84 H C -1.678 173.727 175.328 0.128 0.000 1.224 84 H CA -0.445 55.678 56.048 0.125 0.000 1.485 84 H CB 1.113 30.953 29.762 0.129 0.000 1.999 84 H HN -0.100 8.462 8.280 0.471 0.000 0.511 85 H N 0.000 118.776 119.070 -0.491 0.000 2.539 85 H HA 0.000 4.438 4.556 -0.197 0.000 0.296 85 H CA 0.000 55.814 56.048 -0.390 0.000 1.023 85 H CB 0.000 29.605 29.762 -0.262 0.000 1.292 85 H HN 0.000 7.874 8.280 -0.677 0.000 0.496