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 1bxp_1_A DATA FIRST_RESID 1 DATA SEQUENCE IVcHTTATSP ISAVTcPPGE NLcYRKMWcD AFcSSRGKVV ELGcAATcPS DATA SEQUENCE KKPYEEVTcc STDKcNPHPK QRPG 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 I HA 0.000 4.149 4.170 -0.035 0.000 0.000 1 I C 0.000 176.085 176.117 -0.053 0.000 0.000 1 I CA 0.000 61.279 61.300 -0.034 0.000 0.000 1 I CB 0.000 37.983 38.000 -0.028 0.000 0.000 2 V N 1.404 121.265 119.914 -0.089 0.000 2.960 2 V HA 0.370 4.434 4.120 -0.094 0.000 0.315 2 V C -0.963 174.980 176.094 -0.251 0.000 1.087 2 V CA -3.068 59.153 62.300 -0.132 0.000 0.982 2 V CB 3.285 35.038 31.823 -0.116 0.000 1.039 2 V HN -0.305 7.910 8.190 -0.092 -0.080 0.437 3 c N 0.449 118.886 118.600 -0.272 0.000 2.707 3 c HA 0.415 4.692 4.570 -0.489 0.000 0.313 3 c C -0.959 172.881 174.090 -0.416 0.000 1.209 3 c CA -1.340 54.763 56.329 -0.378 0.000 1.635 3 c CB 3.455 45.852 42.510 -0.189 0.000 2.206 3 c HN 0.034 8.155 8.230 -0.182 0.000 0.485 4 H N 0.300 119.324 119.070 -0.077 0.000 2.483 4 H HA 0.773 5.488 4.556 -0.030 -0.177 0.338 4 H C 0.296 175.570 175.328 -0.090 0.000 1.152 4 H CA -1.368 54.646 56.048 -0.057 0.000 1.264 4 H CB 2.167 31.911 29.762 -0.031 0.000 1.510 4 H HN 0.244 8.294 8.280 -0.384 0.000 0.530 5 T N 0.036 114.639 114.554 0.081 0.000 2.864 5 T HA 0.463 4.967 4.350 -0.023 -0.168 0.310 5 T C 1.146 175.870 174.700 0.039 0.000 1.040 5 T CA -1.937 60.182 62.100 0.032 0.000 0.977 5 T CB 0.967 69.867 68.868 0.054 0.000 0.976 5 T HN -0.061 8.335 8.240 0.119 -0.084 0.459 6 T N 5.305 119.864 114.554 0.010 0.000 3.057 6 T HA 0.176 4.531 4.350 0.009 0.000 0.254 6 T C 0.327 175.064 174.700 0.062 0.000 1.094 6 T CA 1.024 63.126 62.100 0.003 0.000 1.088 6 T CB 0.075 68.887 68.868 -0.093 0.000 0.934 6 T HN 0.041 8.265 8.240 -0.025 0.000 0.497 7 A N 1.120 124.007 122.820 0.111 0.000 2.337 7 A HA 0.241 4.794 4.320 0.168 -0.133 0.227 7 A C 0.154 177.807 177.584 0.115 0.000 1.259 7 A CA 0.611 52.747 52.037 0.164 0.000 0.870 7 A CB -0.010 19.158 19.000 0.280 0.000 0.927 7 A HN 0.095 8.266 8.150 0.100 0.040 0.497 8 T N -2.699 111.907 114.554 0.086 0.000 2.980 8 T HA -0.058 4.333 4.350 0.068 0.000 0.239 8 T C 0.819 175.549 174.700 0.050 0.000 1.011 8 T CA 0.889 63.029 62.100 0.067 0.000 1.171 8 T CB 0.926 69.832 68.868 0.062 0.000 0.873 8 T HN -0.070 8.144 8.240 0.078 0.073 0.431 9 S N -0.356 115.372 115.700 0.046 0.000 5.037 9 S HA 0.125 4.617 4.470 0.035 0.000 0.158 9 S C -1.215 173.406 174.600 0.034 0.000 1.095 9 S CA 0.710 58.931 58.200 0.036 0.000 1.338 9 S CB -0.413 62.806 63.200 0.031 0.000 1.762 9 S HN 0.005 8.345 8.310 0.049 0.000 0.498 10 P HA 0.180 4.617 4.420 0.029 0.000 0.187 10 P C -1.592 175.729 177.300 0.035 0.000 1.106 10 P CA -0.146 62.973 63.100 0.031 0.000 0.793 10 P CB 0.817 32.534 31.700 0.029 0.000 0.787 11 I N -2.701 117.893 120.570 0.039 0.000 2.710 11 I HA -0.003 4.481 4.170 0.054 -0.282 0.288 11 I C -2.339 173.812 176.117 0.056 0.000 1.683 11 I CA 0.320 61.648 61.300 0.046 0.000 1.107 11 I CB 1.134 39.157 38.000 0.037 0.000 1.590 11 I HN -0.180 8.053 8.210 0.038 0.000 0.448 12 S N 7.783 123.542 115.700 0.099 0.000 2.558 12 S HA 0.118 4.661 4.470 0.121 0.000 0.277 12 S C -1.854 172.880 174.600 0.223 0.000 1.143 12 S CA -0.504 57.775 58.200 0.133 0.000 0.865 12 S CB 3.190 66.436 63.200 0.076 0.000 1.102 12 S HN -0.080 8.379 8.310 0.111 -0.082 0.454 13 A N 3.371 126.380 122.820 0.314 0.000 2.391 13 A HA 0.446 4.976 4.320 -0.059 -0.246 0.316 13 A C -0.316 177.271 177.584 0.005 0.000 1.381 13 A CA -0.666 51.434 52.037 0.104 0.000 0.998 13 A CB -0.053 18.988 19.000 0.068 0.000 1.147 13 A HN 0.415 8.739 8.150 0.289 0.000 0.545 14 V N 2.447 122.348 119.914 -0.021 0.000 2.547 14 V HA 0.449 4.569 4.120 -0.000 0.000 0.299 14 V C -0.734 175.341 176.094 -0.031 0.000 1.040 14 V CA -2.795 59.498 62.300 -0.010 0.000 0.913 14 V CB 2.829 34.658 31.823 0.010 0.000 0.992 14 V HN 0.254 8.423 8.190 -0.034 0.000 0.449 15 T N 6.290 120.831 114.554 -0.020 0.000 2.902 15 T HA -0.152 4.177 4.350 -0.035 0.000 0.301 15 T C -0.022 174.672 174.700 -0.010 0.000 1.012 15 T CA 1.860 63.948 62.100 -0.021 0.000 1.151 15 T CB -0.268 68.593 68.868 -0.011 0.000 0.946 15 T HN 0.277 8.510 8.240 -0.011 0.000 0.542 16 c N 7.222 125.817 118.600 -0.009 0.000 2.975 16 c HA 0.373 4.950 4.570 0.012 0.000 0.234 16 c C -1.791 172.305 174.090 0.010 0.000 1.666 16 c CA -3.019 53.315 56.329 0.008 0.000 1.534 16 c CB -1.257 41.263 42.510 0.018 0.000 2.642 16 c HN 0.787 9.006 8.230 -0.019 0.000 0.516 17 P HA 0.253 4.677 4.420 0.005 0.000 0.222 17 P C -1.952 175.353 177.300 0.008 0.000 1.153 17 P CA 0.951 64.054 63.100 0.005 0.000 0.798 17 P CB -0.991 30.710 31.700 0.002 0.000 0.796 18 P HA -0.040 4.385 4.420 0.008 0.000 0.256 18 P C -0.357 176.950 177.300 0.012 0.000 1.688 18 P CA -0.423 62.683 63.100 0.010 0.000 1.162 18 P CB -1.727 29.979 31.700 0.010 0.000 1.870 19 G N 6.196 115.002 108.800 0.011 0.000 3.597 19 G HA2 -0.310 3.655 3.960 0.008 0.000 0.202 19 G HA3 -0.310 3.657 3.960 0.013 0.000 0.202 19 G C -1.228 173.681 174.900 0.015 0.000 1.702 19 G CA -0.163 44.944 45.100 0.012 0.000 1.354 19 G HN -0.021 8.254 8.290 0.009 0.021 0.609 20 E N 4.632 124.846 120.200 0.023 0.000 2.328 20 E HA -0.067 4.393 4.350 0.031 -0.091 0.265 20 E C -0.313 176.303 176.600 0.026 0.000 1.057 20 E CA 0.025 56.445 56.400 0.033 0.000 0.916 20 E CB -0.404 29.329 29.700 0.055 0.000 0.993 20 E HN -0.091 8.284 8.360 0.025 0.000 0.446 21 N N 3.318 122.032 118.700 0.022 0.000 2.515 21 N HA -0.196 4.551 4.740 0.012 0.000 0.185 21 N C -0.045 175.476 175.510 0.017 0.000 1.109 21 N CA 1.591 54.651 53.050 0.016 0.000 0.903 21 N CB 0.469 38.964 38.487 0.013 0.000 0.969 21 N HN 0.049 8.443 8.380 0.023 0.000 0.450 22 L N -8.823 112.417 121.223 0.028 0.000 2.713 22 L HA 0.481 4.826 4.340 0.007 0.000 0.259 22 L C -2.170 174.726 176.870 0.042 0.000 0.968 22 L CA -0.953 53.901 54.840 0.024 0.000 1.094 22 L CB 1.253 43.328 42.059 0.026 0.000 1.607 22 L HN -0.518 7.667 8.230 0.039 0.069 0.356 23 c N -3.276 115.344 118.600 0.034 0.000 2.803 23 c HA 0.866 5.584 4.570 0.054 -0.115 0.389 23 c C -1.150 173.014 174.090 0.123 0.000 1.433 23 c CA -1.558 54.788 56.329 0.028 0.000 1.714 23 c CB 3.538 46.001 42.510 -0.078 0.000 2.106 23 c HN -0.079 8.061 8.230 0.020 0.102 0.480 24 Y N -3.416 116.875 120.300 -0.014 0.000 2.436 24 Y HA 0.405 5.031 4.550 -0.015 -0.085 0.327 24 Y C -2.750 173.132 175.900 -0.029 0.000 1.138 24 Y CA -1.125 56.966 58.100 -0.015 0.000 1.042 24 Y CB 2.427 40.886 38.460 -0.003 0.000 1.302 24 Y HN 0.492 8.628 8.280 -0.322 -0.049 0.439 25 R N 3.165 123.662 120.500 -0.005 0.000 2.265 25 R HA 0.180 4.350 4.340 -0.283 0.000 0.328 25 R C -1.115 175.164 176.300 -0.035 0.000 0.969 25 R CA -0.914 55.116 56.100 -0.116 0.000 0.832 25 R CB 1.109 31.362 30.300 -0.079 0.000 1.139 25 R HN 0.505 8.672 8.270 0.085 0.154 0.457 26 K N 3.933 124.247 120.400 -0.143 0.000 2.238 26 K HA 0.307 4.653 4.320 -0.199 -0.145 0.239 26 K C -1.263 174.847 176.600 -0.817 0.000 0.987 26 K CA -1.256 54.798 56.287 -0.388 0.000 0.857 26 K CB 3.418 35.651 32.500 -0.444 0.000 1.154 26 K HN -0.129 7.949 8.250 -0.211 0.046 0.439 27 M N -1.291 117.771 119.600 -0.898 0.000 2.534 27 M HA 0.128 3.880 4.480 -1.213 0.000 0.280 27 M C -2.380 173.620 176.300 -0.499 0.000 1.217 27 M CA -0.117 54.663 55.300 -0.867 0.000 0.893 27 M CB 4.065 36.453 32.600 -0.353 0.000 1.730 27 M HN 0.117 8.042 8.290 -0.609 0.000 0.483 28 W N -2.749 118.561 121.300 0.017 0.000 4.483 28 W HA 0.346 5.009 4.660 0.005 0.000 0.225 28 W C -2.075 174.424 176.519 -0.033 0.000 3.472 28 W CA 0.297 57.640 57.345 -0.004 0.000 1.137 28 W CB 0.183 29.645 29.460 0.003 0.000 2.116 28 W HN 0.089 8.065 8.180 -0.339 0.000 0.349 29 c N 2.134 121.031 118.600 0.496 0.000 3.279 29 c HA 0.240 4.929 4.570 0.199 0.000 0.386 29 c C -1.560 172.608 174.090 0.130 0.000 1.081 29 c CA -0.458 55.998 56.329 0.211 0.000 1.192 29 c CB 1.688 44.235 42.510 0.062 0.000 1.552 29 c HN -0.323 8.326 8.230 0.698 0.000 0.559 30 D N 7.243 127.705 120.400 0.103 0.000 2.475 30 D HA -0.023 4.618 4.640 0.003 0.000 0.286 30 D C 0.632 176.906 176.300 -0.044 0.000 1.205 30 D CA -1.127 52.894 54.000 0.035 0.000 1.092 30 D CB 0.700 41.548 40.800 0.079 0.000 1.147 30 D HN -0.104 8.337 8.370 0.119 0.000 0.575 31 A N -1.721 121.069 122.820 -0.050 0.000 1.929 31 A HA -0.247 3.944 4.320 -0.215 0.000 0.221 31 A C -0.306 177.104 177.584 -0.290 0.000 1.211 31 A CA 2.131 54.080 52.037 -0.147 0.000 0.657 31 A CB 0.032 19.019 19.000 -0.022 0.000 0.827 31 A HN 0.228 8.370 8.150 -0.013 0.000 0.462 32 F N -2.301 117.644 119.950 -0.008 0.000 2.612 32 F HA 0.037 4.554 4.527 -0.016 0.000 0.332 32 F C -1.418 174.383 175.800 0.001 0.000 1.167 32 F CA -1.351 56.644 58.000 -0.008 0.000 0.970 32 F CB 2.009 41.005 39.000 -0.005 0.000 1.234 32 F HN -0.957 7.549 8.300 0.155 -0.113 0.453 33 c N 6.083 124.796 118.600 0.188 0.000 2.346 33 c HA -0.230 4.400 4.570 0.100 0.000 0.417 33 c C 0.394 174.558 174.090 0.123 0.000 1.434 33 c CA 0.239 56.642 56.329 0.123 0.000 1.404 33 c CB -2.902 39.660 42.510 0.085 0.000 2.522 33 c HN 0.395 8.707 8.230 0.137 0.000 0.625 34 S N 5.418 121.181 115.700 0.106 0.000 2.608 34 S HA 0.052 4.561 4.470 0.065 0.000 0.261 34 S C 0.828 175.457 174.600 0.049 0.000 1.314 34 S CA 0.023 58.266 58.200 0.071 0.000 0.992 34 S CB 1.215 64.454 63.200 0.065 0.000 0.935 34 S HN -0.240 8.134 8.310 0.107 0.000 0.564 35 S N 2.253 117.971 115.700 0.031 0.000 2.547 35 S HA -0.113 4.372 4.470 0.025 0.000 0.235 35 S C 0.509 175.124 174.600 0.025 0.000 0.980 35 S CA 2.082 60.296 58.200 0.023 0.000 0.941 35 S CB -0.176 63.032 63.200 0.013 0.000 0.763 35 S HN 0.553 8.877 8.310 0.024 0.000 0.532 36 R N -0.750 119.768 120.500 0.030 0.000 2.307 36 R HA 0.012 4.366 4.340 0.023 0.000 0.199 36 R C 0.238 176.556 176.300 0.030 0.000 1.000 36 R CA -0.526 55.591 56.100 0.028 0.000 1.023 36 R CB -0.593 29.727 30.300 0.032 0.000 0.908 36 R HN -0.350 7.862 8.270 0.034 0.079 0.473 37 G N -1.355 107.466 108.800 0.035 0.000 2.416 37 G HA2 -0.317 3.662 3.960 0.032 0.000 0.203 37 G HA3 -0.317 3.658 3.960 0.025 0.000 0.203 37 G C -1.888 173.039 174.900 0.045 0.000 1.227 37 G CA -0.588 44.532 45.100 0.033 0.000 1.041 37 G HN -0.337 7.806 8.290 0.038 0.170 0.546 38 K N -0.598 119.824 120.400 0.036 0.000 2.772 38 K HA 0.094 4.476 4.320 0.104 0.000 0.312 38 K C -0.661 175.965 176.600 0.043 0.000 0.981 38 K CA -0.101 56.223 56.287 0.062 0.000 1.289 38 K CB 0.538 33.056 32.500 0.029 0.000 1.516 38 K HN -0.170 8.091 8.250 0.018 0.000 0.674 39 V N -2.040 117.884 119.914 0.018 0.000 4.876 39 V HA 0.088 4.208 4.120 -0.001 0.000 0.280 39 V C -1.543 174.438 176.094 -0.188 0.000 1.427 39 V CA -0.855 61.431 62.300 -0.022 0.000 0.805 39 V CB 0.848 32.754 31.823 0.138 0.000 1.337 39 V HN -0.190 8.000 8.190 -0.001 0.000 0.439 40 V N -0.581 119.181 119.914 -0.254 0.000 2.881 40 V HA 0.250 4.273 4.120 -0.380 -0.131 0.254 40 V C -1.442 174.436 176.094 -0.359 0.000 0.880 40 V CA -0.429 61.648 62.300 -0.372 0.000 0.926 40 V CB 1.517 33.057 31.823 -0.472 0.000 1.033 40 V HN -0.040 8.049 8.190 -0.167 0.000 0.501 41 E N 5.049 125.026 120.200 -0.371 0.000 2.261 41 E HA 0.306 4.607 4.350 -0.082 0.000 0.239 41 E C -0.499 175.989 176.600 -0.188 0.000 0.991 41 E CA -1.116 55.195 56.400 -0.148 0.000 0.847 41 E CB -0.489 29.322 29.700 0.185 0.000 1.223 41 E HN 0.031 8.022 8.360 -0.616 0.000 0.446 42 L N 1.628 122.666 121.223 -0.308 0.000 2.855 42 L HA 0.673 4.654 4.340 -0.799 -0.121 0.204 42 L C 0.611 176.833 176.870 -1.079 0.000 1.206 42 L CA -0.910 53.520 54.840 -0.683 0.000 0.942 42 L CB 0.847 42.672 42.059 -0.390 0.000 1.832 42 L HN 0.218 8.295 8.230 -0.254 0.000 0.522 43 G N -4.066 103.883 108.800 -1.419 0.000 2.441 43 G HA2 -0.040 3.971 3.960 -0.296 0.000 0.222 43 G HA3 -0.040 3.700 3.960 -0.366 0.000 0.222 43 G C -2.626 172.100 174.900 -0.290 0.000 1.254 43 G CA 0.127 44.815 45.100 -0.688 0.000 0.959 43 G HN -0.293 7.437 8.290 -1.257 -0.194 0.474 44 c N 1.131 119.902 118.600 0.284 0.000 2.562 44 c HA 0.761 5.565 4.570 0.173 -0.130 0.332 44 c C -1.169 173.157 174.090 0.393 0.000 1.201 44 c CA -2.041 54.454 56.329 0.276 0.000 1.803 44 c CB 2.882 45.469 42.510 0.129 0.000 2.328 44 c HN 0.165 8.658 8.230 0.438 0.000 0.500 45 A N -0.520 122.429 122.820 0.214 0.000 2.567 45 A HA 0.351 4.697 4.320 0.043 0.000 0.291 45 A C -1.481 176.134 177.584 0.052 0.000 1.048 45 A CA -0.342 51.749 52.037 0.090 0.000 0.661 45 A CB 2.594 21.620 19.000 0.043 0.000 1.288 45 A HN 0.284 8.531 8.150 0.161 0.000 0.424 46 A N -0.884 121.946 122.820 0.017 0.000 2.021 46 A HA 0.041 4.462 4.320 0.019 -0.090 0.216 46 A C -0.016 177.576 177.584 0.013 0.000 1.163 46 A CA 1.836 53.881 52.037 0.014 0.000 0.676 46 A CB 0.378 19.379 19.000 0.002 0.000 0.818 46 A HN 0.396 8.545 8.150 -0.003 0.000 0.453 47 T N -3.373 111.186 114.554 0.008 0.000 3.289 47 T HA -0.045 4.317 4.350 0.020 0.000 0.370 47 T C -1.407 173.295 174.700 0.003 0.000 1.546 47 T CA -0.249 61.856 62.100 0.010 0.000 1.144 47 T CB 1.051 69.920 68.868 0.002 0.000 1.379 47 T HN -0.829 7.409 8.240 -0.004 0.000 0.478 48 c N 7.883 126.494 118.600 0.019 0.000 2.040 48 c HA -0.111 4.476 4.570 0.029 0.000 0.431 48 c C -1.154 172.931 174.090 -0.008 0.000 1.468 48 c CA -0.716 55.624 56.329 0.017 0.000 1.473 48 c CB -2.422 40.105 42.510 0.028 0.000 2.716 48 c HN 0.419 8.665 8.230 0.027 0.000 0.621 49 P HA 0.125 4.527 4.420 -0.029 0.000 0.281 49 P C -1.554 175.732 177.300 -0.024 0.000 1.281 49 P CA -0.862 62.213 63.100 -0.042 0.000 0.811 49 P CB 1.082 32.735 31.700 -0.079 0.000 1.154 50 S N -1.338 114.351 115.700 -0.017 0.000 3.314 50 S HA -0.325 4.140 4.470 -0.008 0.000 0.833 50 S C -1.591 173.015 174.600 0.010 0.000 1.013 50 S CA 0.954 59.155 58.200 0.002 0.000 1.246 50 S CB 0.651 63.870 63.200 0.031 0.000 1.104 50 S HN -0.011 8.284 8.310 -0.024 0.000 0.378 51 K N 3.672 124.069 120.400 -0.005 0.000 3.564 51 K HA 0.102 4.429 4.320 0.012 0.000 0.157 51 K C -1.295 175.288 176.600 -0.028 0.000 1.017 51 K CA 0.161 56.446 56.287 -0.003 0.000 0.802 51 K CB 0.273 32.773 32.500 0.001 0.000 0.764 51 K HN 0.238 8.477 8.250 -0.019 0.000 0.460 52 K N -0.988 119.376 120.400 -0.059 0.000 2.412 52 K HA 0.283 4.566 4.320 -0.062 0.000 0.201 52 K C -0.505 176.002 176.600 -0.156 0.000 1.275 52 K CA 0.287 56.522 56.287 -0.088 0.000 0.910 52 K CB -1.754 30.694 32.500 -0.087 0.000 1.346 52 K HN 0.393 8.605 8.250 -0.063 0.000 0.490 53 P HA 0.075 4.228 4.420 -0.444 0.000 0.195 53 P C -0.485 176.536 177.300 -0.465 0.000 1.172 53 P CA 0.725 63.471 63.100 -0.590 0.000 0.850 53 P CB 0.285 31.321 31.700 -1.106 0.000 0.699 54 Y N -7.068 113.260 120.300 0.047 0.000 2.791 54 Y HA 0.221 4.799 4.550 0.048 0.000 0.263 54 Y C -1.978 173.976 175.900 0.090 0.000 1.089 54 Y CA -2.983 55.152 58.100 0.059 0.000 1.253 54 Y CB -0.237 38.258 38.460 0.058 0.000 1.360 54 Y HN -0.511 7.217 8.280 -0.921 0.000 0.569 55 E N 2.625 123.037 120.200 0.353 0.000 2.328 55 E HA -0.117 4.499 4.350 0.443 0.000 0.265 55 E C 0.142 176.856 176.600 0.190 0.000 1.057 55 E CA 0.442 57.041 56.400 0.332 0.000 0.916 55 E CB 0.094 29.960 29.700 0.276 0.000 0.993 55 E HN -0.273 8.189 8.360 0.169 0.000 0.446 56 E N 8.133 128.422 120.200 0.148 0.000 2.122 56 E HA 0.065 4.454 4.350 0.065 0.000 0.288 56 E C -0.938 175.672 176.600 0.017 0.000 1.260 56 E CA -0.936 55.500 56.400 0.060 0.000 1.344 56 E CB -0.704 29.013 29.700 0.029 0.000 1.337 56 E HN -0.120 8.346 8.360 0.177 0.000 0.484 57 V N 3.366 123.310 119.914 0.049 0.000 3.051 57 V HA -0.156 4.081 4.120 0.041 -0.093 0.306 57 V C 0.123 176.248 176.094 0.052 0.000 1.083 57 V CA 1.033 63.365 62.300 0.053 0.000 1.104 57 V CB 0.491 32.350 31.823 0.060 0.000 1.027 57 V HN -0.392 7.789 8.190 0.072 0.052 0.483 58 T N 3.932 118.539 114.554 0.089 0.000 2.696 58 T HA 0.210 4.588 4.350 0.046 0.000 0.291 58 T C -1.858 172.903 174.700 0.102 0.000 1.095 58 T CA -1.389 60.749 62.100 0.064 0.000 1.026 58 T CB 2.032 70.914 68.868 0.024 0.000 1.390 58 T HN -0.185 8.082 8.240 0.162 0.070 0.513 59 c N -1.305 117.333 118.600 0.064 0.000 3.154 59 c HA 0.645 5.494 4.570 0.114 -0.211 0.312 59 c C -1.390 172.719 174.090 0.031 0.000 1.349 59 c CA -1.053 55.318 56.329 0.069 0.000 1.518 59 c CB 4.069 46.612 42.510 0.055 0.000 1.934 59 c HN 0.162 8.417 8.230 0.041 0.000 0.462 60 c N 0.440 119.053 118.600 0.022 0.000 3.097 60 c HA 0.223 4.796 4.570 0.005 0.000 0.422 60 c C -2.779 171.306 174.090 -0.008 0.000 0.999 60 c CA -0.061 56.269 56.329 0.000 0.000 1.235 60 c CB 1.422 43.924 42.510 -0.013 0.000 1.615 60 c HN 0.353 8.604 8.230 0.036 0.000 0.553 61 S N 5.816 121.513 115.700 -0.005 0.000 2.328 61 S HA 0.229 4.689 4.470 -0.016 0.000 0.204 61 S C -1.423 173.168 174.600 -0.014 0.000 1.475 61 S CA -0.441 57.753 58.200 -0.010 0.000 1.148 61 S CB -0.046 63.154 63.200 -0.000 0.000 1.077 61 S HN 0.292 8.601 8.310 -0.001 0.000 0.479 62 T N 2.316 116.855 114.554 -0.024 0.000 2.733 62 T HA 0.053 4.394 4.350 -0.014 0.000 0.312 62 T C -2.207 172.476 174.700 -0.028 0.000 1.590 62 T CA -0.728 61.360 62.100 -0.019 0.000 1.005 62 T CB 1.819 70.681 68.868 -0.009 0.000 1.528 62 T HN -0.324 7.893 8.240 -0.038 0.000 0.496 63 D N 1.823 122.213 120.400 -0.017 0.000 2.503 63 D HA -0.314 4.312 4.640 -0.024 0.000 0.280 63 D C -0.623 175.671 176.300 -0.011 0.000 1.405 63 D CA 1.652 55.644 54.000 -0.014 0.000 1.049 63 D CB -0.646 40.154 40.800 0.001 0.000 1.127 63 D HN 0.196 8.560 8.370 -0.010 0.000 0.551 64 K N -2.054 118.304 120.400 -0.069 0.000 3.689 64 K HA -0.423 3.779 4.320 -0.461 -0.158 0.276 64 K C -0.680 175.948 176.600 0.047 0.000 0.932 64 K CA 0.938 57.157 56.287 -0.114 0.000 0.758 64 K CB -3.194 29.384 32.500 0.131 0.000 1.500 64 K HN -0.280 8.002 8.250 -0.100 -0.092 0.448 65 c N -5.116 113.467 118.600 -0.027 0.000 2.396 65 c HA 0.060 4.660 4.570 0.049 0.000 0.334 65 c C -0.603 173.515 174.090 0.046 0.000 1.313 65 c CA -2.267 54.076 56.329 0.023 0.000 1.719 65 c CB -1.889 40.618 42.510 -0.004 0.000 1.893 65 c HN -0.433 7.742 8.230 -0.092 0.000 0.589 66 N N -0.070 118.705 118.700 0.125 0.000 2.389 66 N HA 0.399 5.176 4.740 0.063 0.000 0.260 66 N C -2.494 173.183 175.510 0.278 0.000 1.191 66 N CA -1.231 51.927 53.050 0.180 0.000 0.885 66 N CB 0.971 39.527 38.487 0.115 0.000 1.162 66 N HN -0.626 7.737 8.380 0.142 0.102 0.512 67 P HA 0.059 4.425 4.420 -0.091 0.000 0.281 67 P C -1.490 175.806 177.300 -0.006 0.000 1.286 67 P CA -0.001 63.095 63.100 -0.007 0.000 0.772 67 P CB 0.156 31.826 31.700 -0.050 0.000 0.862 68 H N 5.013 124.045 119.070 -0.063 0.000 2.645 68 H HA 0.318 4.845 4.556 -0.049 0.000 0.308 68 H C -1.517 173.780 175.328 -0.052 0.000 1.495 68 H CA -3.088 52.926 56.048 -0.057 0.000 1.518 68 H CB -0.382 29.339 29.762 -0.068 0.000 1.752 68 H HN -0.107 8.151 8.280 -0.037 0.000 0.797 69 P HA 0.028 4.358 4.420 -0.149 0.000 0.252 69 P C -1.230 175.973 177.300 -0.162 0.000 1.727 69 P CA -0.114 62.924 63.100 -0.103 0.000 1.134 69 P CB -0.627 31.077 31.700 0.007 0.000 1.876 70 K N 2.722 122.826 120.400 -0.494 0.000 2.218 70 K HA 0.041 4.346 4.320 -0.026 0.000 0.222 70 K C 0.990 177.504 176.600 -0.144 0.000 1.030 70 K CA 0.536 56.618 56.287 -0.342 0.000 0.946 70 K CB -0.197 31.904 32.500 -0.664 0.000 1.000 70 K HN 0.018 7.894 8.250 -0.576 0.029 0.461 71 Q N 1.442 121.146 119.800 -0.161 0.000 3.026 71 Q HA -0.001 4.304 4.340 -0.059 0.000 0.258 71 Q C -0.413 175.541 176.000 -0.077 0.000 1.388 71 Q CA -0.396 55.354 55.803 -0.089 0.000 1.000 71 Q CB -0.931 27.755 28.738 -0.087 0.000 1.634 71 Q HN -0.030 8.104 8.270 -0.227 0.000 0.571 72 R N 2.924 123.387 120.500 -0.060 0.000 2.976 72 R HA -0.168 4.140 4.340 -0.054 0.000 0.354 72 R C -1.401 174.876 176.300 -0.039 0.000 0.794 72 R CA -0.100 55.972 56.100 -0.046 0.000 1.085 72 R CB -0.159 30.124 30.300 -0.028 0.000 0.896 72 R HN -0.386 7.807 8.270 -0.053 0.045 0.393 73 P HA 0.404 4.804 4.420 -0.033 0.000 0.293 73 P C -0.455 176.830 177.300 -0.025 0.000 1.298 73 P CA 0.132 63.211 63.100 -0.034 0.000 0.757 73 P CB 0.593 32.270 31.700 -0.038 0.000 1.262 74 G N 0.000 108.787 108.800 -0.021 0.000 0.000 74 G HA2 0.000 nan 3.960 nan 0.000 0.000 74 G HA3 0.000 3.950 3.960 -0.016 0.000 0.000 74 G CA 0.000 45.090 45.100 -0.017 0.000 0.000 74 G HN 0.000 8.277 8.290 -0.022 0.000 0.000