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 1dav_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSTKLYGDVN DDGKVNSTDA VALKRYVLRS GISINTDNAD LNEDGRVNST DATA SEQUENCE DLGILKRYIL KEIDTLPYKN G 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 4.483 4.480 0.005 0.000 0.000 1 M C 0.000 176.304 176.300 0.007 0.000 0.000 1 M CA 0.000 55.303 55.300 0.006 0.000 0.000 1 M CB 0.000 32.603 32.600 0.006 0.000 0.000 2 S N -0.112 115.593 115.700 0.009 0.000 2.560 2 S HA 0.478 4.954 4.470 0.010 0.000 0.283 2 S C -1.910 172.698 174.600 0.013 0.000 1.141 2 S CA -0.348 57.859 58.200 0.011 0.000 0.902 2 S CB 1.942 65.149 63.200 0.011 0.000 1.104 2 S HN 0.107 8.422 8.310 0.008 0.000 0.454 3 T N 2.888 117.451 114.554 0.016 0.000 2.993 3 T HA 0.183 4.545 4.350 0.020 0.000 0.312 3 T C -1.971 172.745 174.700 0.026 0.000 1.115 3 T CA 0.679 62.791 62.100 0.019 0.000 1.027 3 T CB 1.032 69.909 68.868 0.016 0.000 1.116 3 T HN 0.071 8.320 8.240 0.015 0.000 0.464 4 K N 6.316 126.738 120.400 0.036 0.000 2.618 4 K HA 0.209 4.558 4.320 0.048 0.000 0.322 4 K C -2.348 174.294 176.600 0.071 0.000 1.267 4 K CA 0.605 56.922 56.287 0.049 0.000 1.083 4 K CB 0.410 32.936 32.500 0.043 0.000 1.386 4 K HN 0.113 8.384 8.250 0.036 0.000 0.509 5 L N -1.136 120.141 121.223 0.090 0.000 2.940 5 L HA 0.566 5.113 4.340 0.160 -0.110 0.270 5 L C -2.600 174.383 176.870 0.188 0.000 1.030 5 L CA -0.546 54.371 54.840 0.129 0.000 0.928 5 L CB 2.812 44.920 42.059 0.083 0.000 1.506 5 L HN -0.407 7.873 8.230 0.083 0.000 0.405 6 Y N 1.270 121.609 120.300 0.065 0.000 2.317 6 Y HA 0.131 4.685 4.550 0.007 0.000 0.329 6 Y C -0.630 175.309 175.900 0.064 0.000 1.101 6 Y CA 0.394 58.522 58.100 0.047 0.000 1.228 6 Y CB 2.207 40.690 38.460 0.038 0.000 1.123 6 Y HN 0.246 8.693 8.280 0.279 0.000 0.457 7 G N 7.625 116.241 108.800 -0.307 0.000 2.338 7 G HA2 -0.485 3.339 3.960 -0.235 0.000 0.296 7 G HA3 -0.485 3.259 3.960 -0.404 -0.026 0.296 7 G C -0.895 173.953 174.900 -0.087 0.000 1.040 7 G CA 0.396 45.334 45.100 -0.269 0.000 1.004 7 G HN 0.197 8.322 8.290 -0.274 0.000 0.509 8 D N -1.732 118.651 120.400 -0.027 0.000 2.419 8 D HA -0.231 4.310 4.640 0.034 0.120 0.236 8 D C 0.324 176.608 176.300 -0.028 0.000 1.165 8 D CA 0.591 54.594 54.000 0.004 0.000 0.882 8 D CB 0.922 41.733 40.800 0.017 0.000 1.201 8 D HN -0.498 7.857 8.370 -0.026 0.000 0.443 9 V N 0.503 120.404 119.914 -0.021 0.000 2.490 9 V HA -0.063 4.024 4.120 -0.055 0.000 0.238 9 V C 0.378 176.466 176.094 -0.009 0.000 1.056 9 V CA 2.722 65.002 62.300 -0.033 0.000 1.075 9 V CB 0.549 32.347 31.823 -0.041 0.000 0.746 9 V HN -0.085 8.317 8.190 -0.006 -0.216 0.479 10 N N -4.110 114.590 118.700 -0.001 0.000 2.275 10 N HA 0.027 4.772 4.740 0.008 0.000 0.236 10 N C -1.388 174.127 175.510 0.008 0.000 1.154 10 N CA -1.850 51.203 53.050 0.006 0.000 0.866 10 N CB -0.017 38.474 38.487 0.008 0.000 1.093 10 N HN -0.808 7.731 8.380 -0.000 -0.160 0.515 11 D N -4.545 115.859 120.400 0.008 0.000 2.689 11 D HA -0.302 4.494 4.640 0.014 -0.148 0.237 11 D C -1.116 175.194 176.300 0.015 0.000 1.148 11 D CA 1.580 55.587 54.000 0.012 0.000 0.656 11 D CB -1.766 39.039 40.800 0.009 0.000 1.050 11 D HN -0.091 8.208 8.370 0.004 0.074 0.426 12 D N -2.657 117.753 120.400 0.017 0.000 2.490 12 D HA -0.038 4.611 4.640 0.015 0.000 0.244 12 D C 0.177 176.492 176.300 0.025 0.000 0.979 12 D CA 0.417 54.427 54.000 0.017 0.000 0.924 12 D CB 1.587 42.395 40.800 0.012 0.000 1.075 12 D HN -0.321 8.382 8.370 0.017 -0.322 0.488 13 G N -2.798 106.022 108.800 0.034 0.000 3.855 13 G HA2 0.068 4.061 3.960 0.055 0.000 0.212 13 G HA3 0.068 4.053 3.960 0.041 0.000 0.212 13 G C -2.157 172.796 174.900 0.088 0.000 1.544 13 G CA 0.434 45.566 45.100 0.052 0.000 0.913 13 G HN 0.007 8.626 8.290 0.033 -0.309 0.691 14 K N -2.632 117.814 120.400 0.076 0.000 2.770 14 K HA 0.162 4.569 4.320 0.145 0.000 0.289 14 K C -2.599 174.042 176.600 0.068 0.000 1.051 14 K CA -1.235 55.127 56.287 0.126 0.000 0.814 14 K CB 1.321 33.952 32.500 0.218 0.000 1.512 14 K HN -0.755 7.505 8.250 0.044 0.016 0.368 15 V N 2.125 122.094 119.914 0.093 0.000 2.334 15 V HA 0.039 4.305 4.120 -0.001 -0.147 0.267 15 V C -1.867 174.237 176.094 0.017 0.000 1.040 15 V CA -0.794 61.524 62.300 0.029 0.000 0.866 15 V CB 0.018 31.840 31.823 -0.003 0.000 1.019 15 V HN -0.125 8.179 8.190 0.190 0.000 0.468 16 N N 5.352 124.041 118.700 -0.019 0.000 3.439 16 N HA 0.205 4.925 4.740 -0.034 0.000 0.313 16 N C -0.220 175.271 175.510 -0.033 0.000 1.598 16 N CA -1.124 51.901 53.050 -0.042 0.000 0.830 16 N CB 1.326 39.761 38.487 -0.086 0.000 1.849 16 N HN -0.468 7.900 8.380 -0.019 0.000 0.598 17 S N 0.965 116.643 115.700 -0.037 0.000 2.441 17 S HA -0.279 4.180 4.470 -0.018 0.000 0.242 17 S C 1.694 176.282 174.600 -0.020 0.000 1.018 17 S CA 3.447 61.632 58.200 -0.025 0.000 0.988 17 S CB -0.121 63.063 63.200 -0.027 0.000 0.778 17 S HN 0.362 8.643 8.310 -0.048 0.000 0.498 18 T N 3.365 117.904 114.554 -0.025 0.000 2.737 18 T HA -0.226 4.114 4.350 -0.015 0.000 0.265 18 T C 1.125 175.818 174.700 -0.011 0.000 1.038 18 T CA 4.470 66.559 62.100 -0.018 0.000 1.144 18 T CB 0.051 68.906 68.868 -0.021 0.000 0.866 18 T HN -0.185 7.991 8.240 -0.035 0.043 0.434 19 D N 0.464 120.857 120.400 -0.013 0.000 2.434 19 D HA 0.169 4.806 4.640 -0.004 0.000 0.232 19 D C -0.318 175.976 176.300 -0.010 0.000 1.166 19 D CA -0.311 53.683 54.000 -0.010 0.000 0.830 19 D CB -0.924 39.867 40.800 -0.016 0.000 0.960 19 D HN -0.302 7.972 8.370 -0.018 0.086 0.497 20 A N -0.293 122.524 122.820 -0.006 0.000 1.933 20 A HA -0.214 4.105 4.320 -0.003 0.000 0.218 20 A C 1.362 178.954 177.584 0.013 0.000 1.175 20 A CA 3.219 55.257 52.037 0.001 0.000 0.628 20 A CB -0.459 18.541 19.000 0.000 0.000 0.814 20 A HN -0.551 7.390 8.150 -0.008 0.204 0.444 21 V N -2.721 117.200 119.914 0.012 0.000 2.250 21 V HA -0.607 3.524 4.120 0.019 0.000 0.253 21 V C 1.475 177.589 176.094 0.033 0.000 1.065 21 V CA 4.045 66.356 62.300 0.019 0.000 1.039 21 V CB -0.870 30.962 31.823 0.014 0.000 0.647 21 V HN -0.327 7.864 8.190 0.007 0.004 0.446 22 A N -2.306 120.535 122.820 0.034 0.000 1.968 22 A HA -0.192 4.169 4.320 0.068 0.000 0.217 22 A C 1.921 179.562 177.584 0.095 0.000 1.169 22 A CA 2.304 54.377 52.037 0.061 0.000 0.638 22 A CB -0.674 18.355 19.000 0.048 0.000 0.812 22 A HN -0.599 7.563 8.150 0.021 0.000 0.446 23 L N -0.346 120.907 121.223 0.050 0.000 1.956 23 L HA -0.513 3.851 4.340 0.039 0.000 0.216 23 L C 1.537 178.475 176.870 0.115 0.000 1.073 23 L CA 3.609 58.483 54.840 0.057 0.000 0.762 23 L CB -0.153 41.910 42.059 0.008 0.000 0.889 23 L HN -0.428 7.692 8.230 0.022 0.122 0.433 24 K N -1.713 118.730 120.400 0.072 0.000 2.074 24 K HA -0.473 3.885 4.320 0.064 0.000 0.209 24 K C 2.557 179.202 176.600 0.075 0.000 1.048 24 K CA 3.704 60.029 56.287 0.064 0.000 0.926 24 K CB -0.238 32.286 32.500 0.039 0.000 0.713 24 K HN 0.302 8.483 8.250 0.049 0.099 0.444 25 R N -2.561 117.988 120.500 0.081 0.000 2.148 25 R HA -0.248 4.118 4.340 0.043 0.000 0.227 25 R C 2.684 179.037 176.300 0.089 0.000 1.103 25 R CA 2.340 58.482 56.100 0.069 0.000 0.983 25 R CB -0.366 29.972 30.300 0.063 0.000 0.874 25 R HN -0.671 7.574 8.270 0.078 0.072 0.451 26 Y N 0.746 121.048 120.300 0.003 0.000 2.163 26 Y HA 0.104 4.853 4.550 0.002 -0.198 0.288 26 Y C 1.863 177.765 175.900 0.003 0.000 1.112 26 Y CA 2.867 60.969 58.100 0.003 0.000 1.104 26 Y CB 0.503 38.965 38.460 0.004 0.000 1.016 26 Y HN 0.083 8.254 8.280 0.252 0.260 0.497 27 V N -2.223 117.865 119.914 0.290 0.000 2.363 27 V HA -0.616 3.636 4.120 0.219 0.000 0.254 27 V C 1.717 177.840 176.094 0.049 0.000 1.074 27 V CA 3.597 65.999 62.300 0.170 0.000 1.069 27 V CB -0.267 31.636 31.823 0.133 0.000 0.659 27 V HN 0.474 8.752 8.190 0.329 0.109 0.455 28 L N -2.708 118.534 121.223 0.031 0.000 2.005 28 L HA -0.186 4.156 4.340 0.004 0.000 0.207 28 L C 0.314 177.158 176.870 -0.044 0.000 1.072 28 L CA 2.360 57.199 54.840 -0.001 0.000 0.744 28 L CB 0.745 42.809 42.059 0.007 0.000 0.895 28 L HN -0.551 7.701 8.230 0.057 0.013 0.433 29 R N -6.665 113.784 120.500 -0.085 0.000 2.733 29 R HA 0.187 4.446 4.340 -0.136 0.000 0.272 29 R C -2.342 173.806 176.300 -0.253 0.000 1.029 29 R CA -1.577 54.441 56.100 -0.136 0.000 0.888 29 R CB 1.281 31.531 30.300 -0.083 0.000 1.251 29 R HN -0.510 7.653 8.270 -0.073 0.063 0.464 30 S N 0.855 116.394 115.700 -0.269 0.000 3.548 30 S HA 0.277 4.413 4.470 -0.557 0.000 0.195 30 S C -0.345 174.156 174.600 -0.165 0.000 1.432 30 S CA 0.236 58.233 58.200 -0.339 0.000 1.087 30 S CB -1.247 61.765 63.200 -0.312 0.000 1.337 30 S HN 0.405 8.597 8.310 -0.197 0.000 0.505 31 G N 1.853 110.584 108.800 -0.114 0.000 2.645 31 G HA2 0.152 4.083 3.960 -0.049 0.000 0.207 31 G HA3 0.152 4.088 3.960 -0.040 0.000 0.207 31 G C -0.410 174.481 174.900 -0.016 0.000 1.145 31 G CA -0.038 45.031 45.100 -0.051 0.000 0.831 31 G HN -0.421 7.745 8.290 -0.123 0.050 0.563 32 I N -2.308 118.266 120.570 0.007 0.000 3.292 32 I HA -0.016 4.174 4.170 0.033 0.000 0.279 32 I C -0.782 175.375 176.117 0.066 0.000 1.268 32 I CA 0.011 61.340 61.300 0.048 0.000 1.342 32 I CB 0.423 38.472 38.000 0.082 0.000 1.366 32 I HN -0.429 7.781 8.210 -0.000 0.000 0.615 33 S N 2.589 118.328 115.700 0.064 0.000 2.530 33 S HA 0.495 5.009 4.470 0.073 0.000 0.322 33 S C -1.283 173.359 174.600 0.069 0.000 1.085 33 S CA -0.388 57.850 58.200 0.063 0.000 1.096 33 S CB 0.363 63.584 63.200 0.036 0.000 0.988 33 S HN -0.004 8.338 8.310 0.054 0.000 0.466 34 I N -0.495 120.127 120.570 0.087 0.000 3.074 34 I HA 0.554 4.856 4.170 0.031 -0.114 0.310 34 I C -0.976 175.158 176.117 0.029 0.000 1.153 34 I CA -1.930 59.400 61.300 0.049 0.000 0.993 34 I CB 3.570 41.590 38.000 0.033 0.000 1.237 34 I HN 0.037 8.315 8.210 0.113 0.000 0.443 35 N N 2.873 121.570 118.700 -0.005 0.000 3.059 35 N HA -0.065 4.673 4.740 -0.004 0.000 0.321 35 N C -0.198 175.291 175.510 -0.034 0.000 1.224 35 N CA 0.631 53.671 53.050 -0.017 0.000 1.197 35 N CB -1.581 36.888 38.487 -0.030 0.000 1.453 35 N HN 0.615 8.987 8.380 -0.014 0.000 0.544 36 T N 1.353 115.908 114.554 0.001 0.000 2.946 36 T HA -0.367 3.960 4.350 -0.038 0.000 0.271 36 T C 1.701 176.388 174.700 -0.021 0.000 1.104 36 T CA 2.847 64.951 62.100 0.007 0.000 1.114 36 T CB 0.243 69.170 68.868 0.099 0.000 0.867 36 T HN 0.430 8.624 8.240 0.034 0.066 0.513 37 D N 1.897 122.282 120.400 -0.026 0.000 2.321 37 D HA -0.267 4.360 4.640 -0.022 0.000 0.194 37 D C 0.781 177.040 176.300 -0.067 0.000 1.013 37 D CA 2.795 56.773 54.000 -0.037 0.000 0.863 37 D CB -0.343 40.435 40.800 -0.037 0.000 1.011 37 D HN 0.660 8.967 8.370 -0.017 0.053 0.457 38 N N -2.274 116.363 118.700 -0.105 0.000 2.458 38 N HA 0.084 4.736 4.740 -0.146 0.000 0.274 38 N C -1.503 173.853 175.510 -0.257 0.000 1.242 38 N CA -1.130 51.816 53.050 -0.174 0.000 0.904 38 N CB -0.931 37.441 38.487 -0.192 0.000 1.206 38 N HN -0.144 8.177 8.380 -0.098 0.000 0.510 39 A N 0.745 123.456 122.820 -0.182 0.000 1.843 39 A HA -0.148 4.184 4.320 -0.224 -0.147 0.213 39 A C 0.159 177.628 177.584 -0.190 0.000 1.202 39 A CA 2.092 54.011 52.037 -0.197 0.000 0.607 39 A CB 0.338 19.234 19.000 -0.174 0.000 0.847 39 A HN -0.520 7.359 8.150 -0.124 0.196 0.445 40 D N -2.436 117.889 120.400 -0.126 0.000 2.264 40 D HA -0.012 4.592 4.640 -0.060 0.000 0.249 40 D C -0.896 175.364 176.300 -0.068 0.000 1.070 40 D CA 0.077 54.036 54.000 -0.069 0.000 0.912 40 D CB 1.711 42.501 40.800 -0.018 0.000 1.193 40 D HN -0.370 7.941 8.370 -0.099 0.000 0.427 41 L N 2.526 123.744 121.223 -0.009 0.000 3.573 41 L HA 0.220 4.555 4.340 -0.009 0.000 0.335 41 L C -1.251 175.654 176.870 0.058 0.000 1.321 41 L CA 0.215 55.069 54.840 0.023 0.000 1.009 41 L CB 0.295 42.401 42.059 0.078 0.000 1.417 41 L HN 0.362 8.606 8.230 0.024 0.000 0.619 42 N N -0.894 117.833 118.700 0.046 0.000 2.261 42 N HA 0.089 4.858 4.740 0.048 0.000 0.241 42 N C -1.563 173.970 175.510 0.038 0.000 1.374 42 N CA -0.075 53.005 53.050 0.050 0.000 0.802 42 N CB 0.699 39.224 38.487 0.065 0.000 1.339 42 N HN -0.185 8.561 8.380 0.033 -0.346 0.498 43 E N -3.538 116.680 120.200 0.030 0.000 2.440 43 E HA -0.375 4.154 4.350 0.028 -0.162 0.246 43 E C -1.313 175.311 176.600 0.039 0.000 1.165 43 E CA 1.472 57.890 56.400 0.030 0.000 0.726 43 E CB -1.860 27.855 29.700 0.025 0.000 1.271 43 E HN -0.160 8.352 8.360 0.024 -0.138 0.397 44 D N -3.487 116.940 120.400 0.045 0.000 2.470 44 D HA 0.157 4.828 4.640 0.052 0.000 0.238 44 D C 0.192 176.538 176.300 0.076 0.000 1.054 44 D CA 0.053 54.085 54.000 0.054 0.000 0.896 44 D CB 1.541 42.370 40.800 0.049 0.000 1.118 44 D HN 0.379 9.277 8.370 0.040 -0.504 0.497 45 G N -0.807 108.031 108.800 0.063 0.000 2.799 45 G HA2 -0.290 3.741 3.960 0.119 0.000 0.200 45 G HA3 -0.290 3.795 3.960 0.209 0.000 0.200 45 G C -1.687 173.165 174.900 -0.080 0.000 1.206 45 G CA 0.257 45.410 45.100 0.089 0.000 0.827 45 G HN 0.195 8.912 8.290 0.038 -0.404 0.511 46 R N -1.273 119.185 120.500 -0.071 0.000 4.185 46 R HA 0.306 4.563 4.340 -0.138 0.000 0.103 46 R C -1.983 174.306 176.300 -0.018 0.000 1.154 46 R CA 0.152 56.180 56.100 -0.120 0.000 0.855 46 R CB 3.146 33.303 30.300 -0.238 0.000 0.964 46 R HN -0.028 8.240 8.270 -0.003 0.000 0.384 47 V N -4.469 115.439 119.914 -0.009 0.000 2.564 47 V HA 0.477 4.868 4.120 0.042 -0.246 0.259 47 V C -0.599 175.511 176.094 0.025 0.000 0.936 47 V CA -1.392 60.922 62.300 0.023 0.000 0.867 47 V CB 1.308 33.144 31.823 0.022 0.000 1.076 47 V HN -0.360 7.815 8.190 -0.026 0.000 0.476 48 N N 6.784 125.505 118.700 0.035 0.000 2.166 48 N HA -0.246 4.518 4.740 0.040 0.000 0.186 48 N C 0.271 175.799 175.510 0.030 0.000 1.019 48 N CA 2.468 55.540 53.050 0.037 0.000 0.856 48 N CB 0.420 38.931 38.487 0.040 0.000 0.993 48 N HN 0.007 8.572 8.380 0.039 -0.161 0.426 49 S N -6.664 109.054 115.700 0.030 0.000 1.409 49 S HA -0.070 4.412 4.470 0.020 0.000 0.128 49 S C -0.318 174.299 174.600 0.027 0.000 0.536 49 S CA 1.898 60.113 58.200 0.024 0.000 1.628 49 S CB -0.178 63.034 63.200 0.021 0.000 0.870 49 S HN -0.200 8.128 8.310 0.035 0.003 0.292 50 T N 4.451 119.026 114.554 0.034 0.000 2.851 50 T HA -0.188 4.181 4.350 0.031 0.000 0.262 50 T C 0.750 175.480 174.700 0.051 0.000 1.043 50 T CA 5.082 67.205 62.100 0.038 0.000 1.140 50 T CB 0.088 68.979 68.868 0.039 0.000 0.872 50 T HN -0.342 8.140 8.240 0.036 -0.221 0.446 51 D N 1.215 121.652 120.400 0.062 0.000 2.137 51 D HA -0.076 4.625 4.640 0.101 0.000 0.202 51 D C 2.102 178.450 176.300 0.080 0.000 0.970 51 D CA 2.732 56.787 54.000 0.091 0.000 0.837 51 D CB -0.625 40.241 40.800 0.110 0.000 0.981 51 D HN 0.065 8.469 8.370 0.056 0.000 0.475 52 L N 0.678 121.931 121.223 0.051 0.000 1.997 52 L HA -0.487 3.867 4.340 0.023 0.000 0.227 52 L C 1.875 178.751 176.870 0.010 0.000 1.087 52 L CA 2.775 57.630 54.840 0.024 0.000 0.797 52 L CB -0.318 41.748 42.059 0.012 0.000 0.902 52 L HN -0.010 8.247 8.230 0.045 0.000 0.441 53 G N -2.603 106.205 108.800 0.014 0.000 2.764 53 G HA2 -0.569 3.386 3.960 -0.008 0.000 0.219 53 G HA3 -0.569 3.398 3.960 0.011 0.000 0.219 53 G C 1.110 176.015 174.900 0.008 0.000 1.259 53 G CA 2.065 47.168 45.100 0.005 0.000 0.793 53 G HN -0.693 7.609 8.290 0.019 0.000 0.633 54 I N 2.015 122.608 120.570 0.040 0.000 2.143 54 I HA -0.602 3.599 4.170 0.052 0.000 0.245 54 I C 1.777 177.955 176.117 0.102 0.000 1.068 54 I CA 3.374 64.719 61.300 0.075 0.000 1.326 54 I CB 0.128 38.185 38.000 0.094 0.000 1.028 54 I HN -0.745 7.493 8.210 0.045 0.000 0.412 55 L N -0.969 120.300 121.223 0.077 0.000 1.956 55 L HA -0.537 3.727 4.340 -0.126 0.000 0.216 55 L C 1.551 178.191 176.870 -0.384 0.000 1.073 55 L CA 4.822 59.586 54.840 -0.128 0.000 0.762 55 L CB -0.388 41.672 42.059 0.001 0.000 0.889 55 L HN 0.501 8.627 8.230 0.091 0.158 0.433 56 K N -2.686 117.603 120.400 -0.185 0.000 2.519 56 K HA -0.268 3.922 4.320 -0.215 0.000 0.196 56 K C 1.208 177.722 176.600 -0.143 0.000 1.041 56 K CA 2.620 58.807 56.287 -0.166 0.000 0.954 56 K CB -0.626 31.821 32.500 -0.089 0.000 0.774 56 K HN 0.745 8.808 8.250 -0.098 0.128 0.480 57 R N -1.921 118.511 120.500 -0.114 0.000 2.087 57 R HA -0.099 4.211 4.340 -0.049 0.000 0.216 57 R C 1.489 177.772 176.300 -0.028 0.000 1.114 57 R CA 2.276 58.347 56.100 -0.048 0.000 1.002 57 R CB 1.320 31.620 30.300 0.000 0.000 0.903 57 R HN -0.328 7.723 8.270 -0.100 0.159 0.445 58 Y N -1.947 118.313 120.300 -0.066 0.000 2.389 58 Y HA 0.152 4.819 4.550 -0.069 -0.159 0.292 58 Y C 2.165 178.026 175.900 -0.063 0.000 1.117 58 Y CA -0.289 57.763 58.100 -0.080 0.000 1.195 58 Y CB 0.913 39.294 38.460 -0.132 0.000 1.076 58 Y HN 0.175 8.262 8.280 -0.014 0.184 0.548 59 I N -1.028 118.839 120.570 -1.171 0.000 2.657 59 I HA -0.392 3.375 4.170 -0.672 0.000 0.261 59 I C 0.960 176.909 176.117 -0.281 0.000 1.212 59 I CA 2.385 63.181 61.300 -0.841 0.000 1.453 59 I CB -0.662 36.819 38.000 -0.866 0.000 1.092 59 I HN 0.656 7.840 8.210 -1.492 0.131 0.452 60 L N -0.885 120.217 121.223 -0.201 0.000 2.129 60 L HA -0.298 3.983 4.340 -0.100 0.000 0.212 60 L C 0.717 177.559 176.870 -0.047 0.000 1.087 60 L CA 2.499 57.281 54.840 -0.097 0.000 0.757 60 L CB 0.381 42.399 42.059 -0.068 0.000 0.896 60 L HN -0.080 7.962 8.230 -0.226 0.053 0.434 61 K N -5.460 114.931 120.400 -0.015 0.000 2.256 61 K HA -0.108 4.219 4.320 0.013 0.000 0.130 61 K C 1.241 177.878 176.600 0.061 0.000 2.157 61 K CA 0.403 56.700 56.287 0.017 0.000 1.240 61 K CB -0.237 32.267 32.500 0.007 0.000 2.378 61 K HN -0.114 8.016 8.250 -0.005 0.117 0.491 62 E N 0.990 121.242 120.200 0.087 0.000 2.333 62 E HA -0.293 4.094 4.350 0.061 0.000 0.200 62 E C -0.515 176.188 176.600 0.171 0.000 1.010 62 E CA 1.428 57.895 56.400 0.112 0.000 0.841 62 E CB -0.078 29.691 29.700 0.114 0.000 0.757 62 E HN -0.319 8.082 8.360 0.067 0.000 0.508 63 I N -0.251 120.499 120.570 0.300 0.000 3.417 63 I HA -0.399 4.134 4.170 0.606 0.000 0.317 63 I C -1.511 174.688 176.117 0.136 0.000 1.257 63 I CA 1.460 62.973 61.300 0.354 0.000 1.379 63 I CB -0.388 37.776 38.000 0.272 0.000 1.419 63 I HN -0.497 7.803 8.210 0.241 0.055 0.507 64 D N 5.901 126.319 120.400 0.030 0.000 2.404 64 D HA -0.023 4.635 4.640 0.031 0.000 0.754 64 D C -0.877 175.392 176.300 -0.052 0.000 0.396 64 D CA 1.385 55.388 54.000 0.005 0.000 1.253 64 D CB 0.554 41.365 40.800 0.019 0.000 1.156 64 D HN 0.008 8.325 8.370 -0.089 0.000 0.335 65 T N -0.669 113.812 114.554 -0.122 0.000 3.177 65 T HA 0.165 4.464 4.350 -0.086 0.000 0.262 65 T C -0.416 174.121 174.700 -0.272 0.000 0.959 65 T CA -0.124 61.900 62.100 -0.127 0.000 0.996 65 T CB 2.525 71.361 68.868 -0.054 0.000 1.185 65 T HN -0.519 7.637 8.240 -0.139 0.000 0.486 66 L N 0.907 121.883 121.223 -0.412 0.000 2.768 66 L HA -0.101 3.909 4.340 -0.549 0.000 0.566 66 L C -2.667 174.058 176.870 -0.243 0.000 1.001 66 L CA -0.316 54.142 54.840 -0.637 0.000 1.287 66 L CB 0.189 41.388 42.059 -1.435 0.000 1.674 66 L HN -0.250 7.809 8.230 -0.285 0.000 0.827 67 P HA 0.111 4.352 4.420 -0.298 0.000 0.226 67 P C -1.183 175.946 177.300 -0.285 0.000 1.783 67 P CA -0.919 62.041 63.100 -0.233 0.000 0.980 67 P CB -1.352 30.248 31.700 -0.166 0.000 1.967 68 Y N -1.005 119.225 120.300 -0.117 0.000 2.108 68 Y HA -0.449 4.058 4.550 -0.071 0.000 0.274 68 Y C 0.532 176.415 175.900 -0.028 0.000 1.229 68 Y CA 1.385 59.444 58.100 -0.070 0.000 1.129 68 Y CB -0.771 37.657 38.460 -0.055 0.000 0.946 68 Y HN -0.200 8.100 8.280 0.146 0.068 0.509 69 K N -1.585 118.280 120.400 -0.891 0.000 6.236 69 K HA -0.343 3.560 4.320 -0.696 0.000 0.607 69 K C -1.771 174.822 176.600 -0.011 0.000 1.570 69 K CA 0.166 56.166 56.287 -0.478 0.000 1.551 69 K CB -0.316 32.034 32.500 -0.250 0.000 1.812 69 K HN -0.042 6.853 8.250 -2.258 0.000 0.338 70 N N 2.080 120.880 118.700 0.166 0.000 2.422 70 N HA -0.099 4.779 4.740 0.230 0.000 0.264 70 N C -0.236 175.331 175.510 0.096 0.000 1.063 70 N CA 0.153 53.339 53.050 0.227 0.000 0.959 70 N CB 0.319 38.978 38.487 0.286 0.000 1.087 70 N HN 0.138 8.604 8.380 0.143 0.000 0.483 71 G N 0.000 108.842 108.800 0.070 0.000 0.000 71 G HA2 0.000 nan 3.960 nan 0.000 0.000 71 G HA3 0.000 3.978 3.960 0.030 0.000 0.000 71 G CA 0.000 45.124 45.100 0.040 0.000 0.000 71 G HN 0.000 8.337 8.290 0.079 0.000 0.000