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 2kcp_1_A DATA FIRST_RESID 1 DATA SEQUENCE GDRRVRLIRT RGGNTKVRLA SDTRINVVDP ETGKVEIAEI RNVVENTANP DATA SEQUENCE HFVRRNIITR GAVVETNLGN VRVTSRPGQD GVINGVLIRE LEHHHHHH 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 D N 0.649 121.049 120.400 0.000 0.000 4.459 2 D HA -0.407 4.233 4.640 0.000 0.000 0.291 2 D C 0.690 176.990 176.300 0.000 0.000 0.894 2 D CA 1.768 55.768 54.000 0.000 0.000 1.847 2 D CB -1.165 39.635 40.800 0.000 0.000 1.062 2 D HN 0.026 8.396 8.370 0.000 0.000 0.481 3 R N 4.021 124.521 120.500 0.000 0.000 2.637 3 R HA -0.150 4.190 4.340 0.000 0.000 0.331 3 R C 0.036 176.336 176.300 0.000 0.000 1.166 3 R CA -0.196 55.904 56.100 0.000 0.000 0.993 3 R CB -1.744 28.556 30.300 0.000 0.000 1.012 3 R HN 0.082 8.320 8.270 0.000 0.033 0.461 4 R N 3.951 124.451 120.500 0.000 0.000 2.255 4 R HA 0.195 4.535 4.340 0.000 0.000 0.326 4 R C -0.343 175.957 176.300 0.000 0.000 0.986 4 R CA -0.400 55.701 56.100 0.000 0.000 0.847 4 R CB 0.890 31.190 30.300 0.000 0.000 1.111 4 R HN -0.015 8.256 8.270 0.000 0.000 0.452 5 V N 2.586 122.500 119.914 0.000 0.000 3.463 5 V HA 0.460 4.580 4.120 0.000 0.000 0.302 5 V C 0.333 176.427 176.094 0.000 0.000 1.097 5 V CA -1.476 60.824 62.300 0.000 0.000 1.003 5 V CB 1.577 33.400 31.823 0.000 0.000 1.229 5 V HN 0.179 8.370 8.190 0.000 0.000 0.444 6 R N -0.599 119.901 120.500 0.000 0.000 2.073 6 R HA -0.059 4.281 4.340 0.000 0.000 0.229 6 R C 1.884 178.184 176.300 0.000 0.000 1.120 6 R CA 1.257 57.358 56.100 0.000 0.000 0.967 6 R CB 0.062 30.363 30.300 0.000 0.000 0.862 6 R HN 0.210 8.480 8.270 0.000 0.000 0.436 7 L N -6.884 114.339 121.223 0.000 0.000 4.733 7 L HA -0.412 3.929 4.340 0.000 0.000 0.388 7 L C -0.612 176.258 176.870 0.000 0.000 0.773 7 L CA 0.739 55.579 54.840 0.000 0.000 2.353 7 L CB -1.185 40.874 42.059 0.000 0.000 1.139 7 L HN -0.189 8.041 8.230 0.000 0.000 0.635 8 I N 1.752 122.323 120.570 0.000 0.000 2.828 8 I HA -0.183 3.987 4.170 0.000 0.000 0.292 8 I C 0.781 176.899 176.117 0.000 0.000 1.206 8 I CA 0.651 61.951 61.300 0.000 0.000 1.420 8 I CB 0.902 38.902 38.000 0.000 0.000 1.368 8 I HN -0.421 7.654 8.210 0.000 0.135 0.556 9 R N 6.831 127.331 120.500 0.000 0.000 2.009 9 R HA 0.069 4.409 4.340 0.000 0.000 0.206 9 R C -0.667 175.634 176.300 0.000 0.000 1.356 9 R CA 0.838 56.938 56.100 0.000 0.000 1.088 9 R CB 0.267 30.567 30.300 0.000 0.000 0.959 9 R HN 0.231 8.501 8.270 0.000 0.000 0.469 10 T N -1.886 112.668 114.554 0.000 0.000 2.925 10 T HA 0.093 4.443 4.350 0.000 0.000 0.285 10 T C -0.465 174.235 174.700 0.000 0.000 1.021 10 T CA -0.598 61.502 62.100 0.000 0.000 1.042 10 T CB 1.440 70.308 68.868 0.000 0.000 1.037 10 T HN -0.131 8.109 8.240 0.000 0.000 0.481 11 R N 1.688 122.188 120.500 0.000 0.000 2.678 11 R HA 0.044 4.385 4.340 0.000 0.000 0.267 11 R C -1.223 175.077 176.300 0.000 0.000 1.173 11 R CA 0.634 56.734 56.100 0.000 0.000 1.061 11 R CB 0.928 31.228 30.300 0.000 0.000 1.262 11 R HN 0.416 8.686 8.270 0.000 0.000 0.427 12 G N 1.473 110.274 108.800 0.000 0.000 2.335 12 G HA2 0.086 4.047 3.960 0.000 0.000 0.592 12 G HA3 0.086 4.047 3.960 0.000 0.000 0.592 12 G C -1.030 173.870 174.900 0.000 0.000 1.442 12 G CA -0.387 44.714 45.100 0.000 0.000 0.976 12 G HN 0.628 8.918 8.290 0.000 0.000 0.652 13 G N -0.217 108.583 108.800 0.000 0.000 2.546 13 G HA2 0.648 4.608 3.960 -0.000 0.000 0.239 13 G HA3 0.648 4.608 3.960 -0.000 0.000 0.239 13 G C -0.370 174.530 174.900 -0.000 0.000 1.476 13 G CA 0.365 45.465 45.100 -0.000 0.000 1.064 13 G HN 0.736 9.027 8.290 0.000 0.000 0.561 14 N N -2.790 115.910 118.700 -0.000 0.000 3.449 14 N HA 0.016 4.756 4.740 -0.000 0.000 0.312 14 N C -1.633 173.877 175.510 -0.000 0.000 1.582 14 N CA -0.343 52.707 53.050 -0.000 0.000 0.850 14 N CB 1.699 40.185 38.487 -0.000 0.000 1.822 14 N HN -0.139 8.241 8.380 -0.000 0.000 0.577 15 T N 2.950 117.504 114.554 -0.000 0.000 2.761 15 T HA -0.128 4.222 4.350 -0.000 0.000 0.287 15 T C -0.294 174.406 174.700 -0.000 0.000 0.931 15 T CA 0.791 62.891 62.100 -0.000 0.000 1.164 15 T CB 0.208 69.076 68.868 -0.000 0.000 0.876 15 T HN 0.030 8.270 8.240 -0.000 0.000 0.534 16 K N 8.377 128.777 120.400 -0.000 0.000 2.168 16 K HA -0.011 4.308 4.320 -0.001 0.000 0.258 16 K C -0.108 176.492 176.600 -0.000 0.000 1.010 16 K CA -0.588 55.699 56.287 -0.000 0.000 0.929 16 K CB 0.406 32.906 32.500 -0.000 0.000 0.998 16 K HN 0.224 8.474 8.250 -0.000 0.000 0.479 17 V N 0.071 119.984 119.914 -0.001 0.000 3.036 17 V HA 0.051 4.171 4.120 -0.001 0.000 0.308 17 V C -0.007 176.087 176.094 -0.001 0.000 1.070 17 V CA -0.997 61.303 62.300 -0.001 0.000 1.056 17 V CB 1.953 33.775 31.823 -0.001 0.000 1.084 17 V HN -0.098 8.091 8.190 -0.001 0.000 0.471 18 R N 3.466 123.966 120.500 -0.001 0.000 2.801 18 R HA -0.118 4.361 4.340 -0.000 -0.139 0.273 18 R C -0.007 176.293 176.300 -0.001 0.000 1.080 18 R CA -0.609 55.491 56.100 -0.000 0.000 1.197 18 R CB 0.502 30.802 30.300 -0.000 0.000 1.109 18 R HN -0.152 8.118 8.270 -0.001 0.000 0.535 19 L N 0.748 121.971 121.223 -0.001 0.000 2.742 19 L HA -0.304 4.036 4.340 -0.001 0.000 0.275 19 L C -1.365 175.504 176.870 -0.001 0.000 1.141 19 L CA 1.283 56.122 54.840 -0.001 0.000 0.987 19 L CB -0.987 41.072 42.059 -0.001 0.000 1.319 19 L HN -0.020 8.210 8.230 -0.000 0.000 0.478 20 A N 4.822 127.641 122.820 -0.002 0.000 1.472 20 A HA 0.198 4.516 4.320 -0.002 0.000 0.214 20 A C 0.393 177.975 177.584 -0.003 0.000 1.836 20 A CA 0.448 52.484 52.037 -0.002 0.000 1.436 20 A CB 0.958 19.956 19.000 -0.002 0.000 1.362 20 A HN 0.057 8.206 8.150 -0.002 0.000 0.359 21 S N -0.562 115.137 115.700 -0.002 0.000 2.634 21 S HA 0.008 4.476 4.470 -0.003 0.000 0.221 21 S C -1.213 173.385 174.600 -0.003 0.000 0.952 21 S CA 1.229 59.427 58.200 -0.003 0.000 0.930 21 S CB 0.378 63.576 63.200 -0.002 0.000 0.780 21 S HN 0.244 8.553 8.310 -0.002 0.000 0.498 22 D N -0.203 120.195 120.400 -0.003 0.000 2.648 22 D HA 0.142 4.780 4.640 -0.004 0.000 0.244 22 D C -2.291 174.007 176.300 -0.004 0.000 1.244 22 D CA 0.021 54.020 54.000 -0.003 0.000 0.772 22 D CB 2.827 43.625 40.800 -0.003 0.000 1.379 22 D HN -0.762 7.584 8.370 -0.003 0.022 0.428 23 T N 2.870 117.421 114.554 -0.004 0.000 2.906 23 T HA 0.322 4.670 4.350 -0.004 0.000 0.302 23 T C -1.225 173.471 174.700 -0.005 0.000 1.002 23 T CA -0.539 61.558 62.100 -0.005 0.000 0.988 23 T CB 0.868 69.732 68.868 -0.006 0.000 0.972 23 T HN 0.160 8.398 8.240 -0.004 0.000 0.447 24 R N 4.812 125.309 120.500 -0.005 0.000 2.728 24 R HA 0.525 4.956 4.340 -0.007 -0.095 0.274 24 R C -2.680 173.617 176.300 -0.004 0.000 1.030 24 R CA -0.577 55.520 56.100 -0.005 0.000 0.876 24 R CB 4.504 34.801 30.300 -0.005 0.000 1.259 24 R HN 0.332 8.599 8.270 -0.004 0.000 0.468 25 I N -1.203 119.364 120.570 -0.005 0.000 2.692 25 I HA 0.316 4.578 4.170 -0.003 -0.094 0.293 25 I C -3.061 173.054 176.117 -0.004 0.000 1.200 25 I CA -1.548 59.749 61.300 -0.004 0.000 1.036 25 I CB 4.847 42.844 38.000 -0.005 0.000 1.258 25 I HN 0.711 8.917 8.210 -0.006 0.000 0.421 26 N N 8.546 127.245 118.700 -0.003 0.000 2.406 26 N HA 0.055 4.793 4.740 -0.003 0.000 0.265 26 N C -1.210 174.298 175.510 -0.003 0.000 1.203 26 N CA -0.280 52.768 53.050 -0.002 0.000 0.945 26 N CB -0.649 37.837 38.487 -0.001 0.000 1.165 26 N HN 0.329 8.707 8.380 -0.002 0.000 0.485 27 V N 5.361 125.273 119.914 -0.004 0.000 2.383 27 V HA 0.131 4.379 4.120 -0.005 -0.131 0.275 27 V C -0.933 175.159 176.094 -0.003 0.000 1.036 27 V CA -0.980 61.317 62.300 -0.005 0.000 0.889 27 V CB 0.248 32.067 31.823 -0.006 0.000 0.985 27 V HN 0.735 8.820 8.190 -0.004 0.103 0.459 28 V N 8.234 128.146 119.914 -0.003 0.000 2.348 28 V HA 0.020 4.253 4.120 -0.001 -0.114 0.270 28 V C -1.183 174.910 176.094 -0.002 0.000 1.037 28 V CA -0.625 61.674 62.300 -0.002 0.000 0.872 28 V CB 0.486 32.308 31.823 -0.002 0.000 1.002 28 V HN 0.761 8.949 8.190 -0.004 0.000 0.464 29 D N 8.398 128.798 120.400 -0.001 0.000 2.338 29 D HA 0.259 4.899 4.640 -0.001 0.000 0.255 29 D C -0.739 175.562 176.300 0.001 0.000 1.237 29 D CA -2.331 51.669 54.000 0.000 0.000 0.883 29 D CB 2.054 42.855 40.800 0.001 0.000 1.087 29 D HN 0.462 8.832 8.370 -0.001 0.000 0.485 30 P HA 0.078 4.498 4.420 0.001 0.000 0.240 30 P C -0.302 177.000 177.300 0.003 0.000 1.190 30 P CA 0.941 64.041 63.100 0.001 0.000 0.781 30 P CB 0.404 32.105 31.700 0.000 0.000 0.931 31 E N -0.568 119.634 120.200 0.004 0.000 2.112 31 E HA -0.102 4.252 4.350 0.005 0.000 0.190 31 E C 1.569 178.172 176.600 0.005 0.000 0.979 31 E CA 1.872 58.275 56.400 0.005 0.000 0.814 31 E CB 0.333 30.038 29.700 0.007 0.000 0.762 31 E HN -0.123 8.329 8.360 0.003 -0.090 0.460 32 T N -8.228 106.329 114.554 0.005 0.000 2.964 32 T HA 0.212 4.565 4.350 0.005 0.000 0.250 32 T C 1.185 175.887 174.700 0.003 0.000 0.982 32 T CA 0.181 62.283 62.100 0.004 0.000 0.959 32 T CB 2.642 71.513 68.868 0.005 0.000 1.141 32 T HN -0.002 8.571 8.240 0.004 -0.331 0.494 33 G N 3.457 112.258 108.800 0.003 0.000 2.140 33 G HA2 -0.369 3.688 3.960 0.001 0.000 0.211 33 G HA3 -0.369 3.592 3.960 0.002 0.000 0.211 33 G C -1.386 173.515 174.900 0.002 0.000 1.013 33 G CA -0.139 44.962 45.100 0.002 0.000 0.705 33 G HN -0.006 8.334 8.290 0.003 -0.049 0.508 34 K N -1.054 119.347 120.400 0.002 0.000 2.130 34 K HA 0.360 4.681 4.320 0.002 0.000 0.268 34 K C -1.308 175.292 176.600 0.001 0.000 0.983 34 K CA -1.286 55.002 56.287 0.002 0.000 0.893 34 K CB 1.597 34.098 32.500 0.002 0.000 1.066 34 K HN -0.809 7.442 8.250 0.002 0.000 0.450 35 V N 4.275 124.189 119.914 0.001 0.000 2.328 35 V HA 0.552 4.866 4.120 -0.001 -0.194 0.278 35 V C -0.415 175.679 176.094 -0.000 0.000 1.021 35 V CA -0.736 61.564 62.300 -0.000 0.000 0.838 35 V CB 0.397 32.220 31.823 -0.000 0.000 0.999 35 V HN 0.360 8.551 8.190 0.001 0.000 0.447 36 E N 8.394 128.593 120.200 -0.001 0.000 2.293 36 E HA 0.383 4.733 4.350 -0.001 0.000 0.270 36 E C -1.487 175.112 176.600 -0.002 0.000 0.879 36 E CA -2.518 53.881 56.400 -0.001 0.000 0.756 36 E CB 4.395 34.095 29.700 -0.001 0.000 1.208 36 E HN 0.419 8.778 8.360 -0.001 0.000 0.428 37 I N 5.234 125.803 120.570 -0.002 0.000 2.363 37 I HA 0.138 4.492 4.170 -0.003 -0.186 0.292 37 I C -0.394 175.721 176.117 -0.004 0.000 1.075 37 I CA 0.037 61.336 61.300 -0.003 0.000 1.333 37 I CB -0.704 37.294 38.000 -0.002 0.000 1.415 37 I HN 0.520 8.729 8.210 -0.001 0.000 0.502 38 A N 8.398 131.214 122.820 -0.006 0.000 2.294 38 A HA 0.445 4.825 4.320 -0.007 -0.063 0.330 38 A C -1.516 176.062 177.584 -0.009 0.000 1.133 38 A CA -2.162 49.870 52.037 -0.008 0.000 0.836 38 A CB 3.406 22.400 19.000 -0.011 0.000 1.190 38 A HN 0.669 8.816 8.150 -0.006 0.000 0.492 39 E N 0.130 120.324 120.200 -0.011 0.000 2.313 39 E HA 0.128 4.472 4.350 -0.010 0.000 0.276 39 E C -0.723 175.868 176.600 -0.015 0.000 1.031 39 E CA -1.217 55.176 56.400 -0.012 0.000 0.857 39 E CB 1.357 31.051 29.700 -0.011 0.000 1.040 39 E HN 0.164 8.869 8.360 -0.011 -0.351 0.408 40 I N 4.380 124.942 120.570 -0.014 0.000 2.363 40 I HA -0.140 4.136 4.170 -0.019 -0.117 0.292 40 I C 0.374 176.480 176.117 -0.019 0.000 1.075 40 I CA 0.981 62.271 61.300 -0.016 0.000 1.333 40 I CB -0.593 37.400 38.000 -0.012 0.000 1.415 40 I HN 0.272 8.475 8.210 -0.011 0.000 0.502 41 R N 7.594 128.079 120.500 -0.025 0.000 2.057 41 R HA -0.078 4.248 4.340 -0.023 0.000 0.224 41 R C 0.282 176.566 176.300 -0.026 0.000 1.136 41 R CA 1.847 57.931 56.100 -0.028 0.000 0.968 41 R CB 0.770 31.047 30.300 -0.039 0.000 0.863 41 R HN 0.727 8.879 8.270 -0.029 0.100 0.433 42 N N -0.937 117.746 118.700 -0.029 0.000 2.314 42 N HA 0.258 4.985 4.740 -0.021 0.000 0.294 42 N C -0.659 174.839 175.510 -0.019 0.000 1.029 42 N CA -0.933 52.102 53.050 -0.025 0.000 0.845 42 N CB 2.469 40.938 38.487 -0.030 0.000 1.321 42 N HN -0.599 7.761 8.380 -0.033 0.000 0.481 43 V N -0.305 119.601 119.914 -0.013 0.000 3.620 43 V HA 0.014 4.130 4.120 -0.007 0.000 0.286 43 V C -0.782 175.310 176.094 -0.004 0.000 1.288 43 V CA 0.304 62.600 62.300 -0.007 0.000 1.178 43 V CB 0.155 31.975 31.823 -0.004 0.000 0.986 43 V HN 0.266 8.448 8.190 -0.014 0.000 0.431 44 V N -1.220 118.688 119.914 -0.009 0.000 2.760 44 V HA 0.199 4.319 4.120 0.000 0.000 0.309 44 V C -0.241 175.845 176.094 -0.012 0.000 1.077 44 V CA -2.025 60.271 62.300 -0.007 0.000 0.910 44 V CB 3.263 35.082 31.823 -0.008 0.000 1.008 44 V HN -0.720 7.363 8.190 -0.014 0.099 0.424 45 E N 8.483 128.678 120.200 -0.009 0.000 2.322 45 E HA -0.129 4.211 4.350 -0.017 0.000 0.195 45 E C -0.790 175.804 176.600 -0.011 0.000 1.198 45 E CA -0.548 55.845 56.400 -0.012 0.000 1.132 45 E CB -2.034 27.660 29.700 -0.009 0.000 1.213 45 E HN 0.411 8.769 8.360 -0.003 0.000 0.450 46 N N -1.715 116.976 118.700 -0.014 0.000 2.714 46 N HA -0.350 4.381 4.740 -0.016 0.000 0.250 46 N C -0.765 174.739 175.510 -0.009 0.000 1.117 46 N CA 1.065 54.107 53.050 -0.014 0.000 0.719 46 N CB -0.520 37.958 38.487 -0.015 0.000 1.081 46 N HN -0.185 8.061 8.380 -0.015 0.125 0.557 47 T N -1.064 113.485 114.554 -0.008 0.000 2.816 47 T HA -0.057 4.293 4.350 0.000 0.000 0.282 47 T C -0.913 173.777 174.700 -0.016 0.000 0.993 47 T CA 0.159 62.256 62.100 -0.005 0.000 0.994 47 T CB 1.086 69.954 68.868 0.001 0.000 1.025 47 T HN -0.281 7.914 8.240 -0.008 0.040 0.529 48 A N 3.007 125.817 122.820 -0.017 0.000 2.273 48 A HA 0.102 4.403 4.320 -0.033 0.000 0.320 48 A C -0.876 176.656 177.584 -0.088 0.000 1.358 48 A CA -0.709 51.309 52.037 -0.032 0.000 0.910 48 A CB 0.245 19.241 19.000 -0.008 0.000 1.159 48 A HN 0.072 8.220 8.150 -0.003 0.000 0.526 49 N N 3.421 122.053 118.700 -0.112 0.000 2.482 49 N HA -0.159 4.496 4.740 -0.142 0.000 0.288 49 N C -2.755 172.553 175.510 -0.337 0.000 1.319 49 N CA -0.249 52.679 53.050 -0.203 0.000 0.671 49 N CB 0.657 39.008 38.487 -0.227 0.000 0.911 49 N HN 0.197 8.532 8.380 -0.075 0.000 0.531 50 P HA 0.016 4.401 4.420 -0.058 0.000 0.264 50 P C -0.239 176.999 177.300 -0.103 0.000 1.229 50 P CA 0.218 63.260 63.100 -0.097 0.000 0.780 50 P CB 0.236 31.936 31.700 -0.001 0.000 0.808 51 H N 2.867 121.988 119.070 0.085 0.000 2.556 51 H HA -0.131 4.457 4.556 0.053 0.000 0.268 51 H C 0.746 176.160 175.328 0.143 0.000 0.996 51 H CA 1.354 57.452 56.048 0.084 0.000 1.157 51 H CB -0.165 29.639 29.762 0.070 0.000 1.355 51 H HN 0.359 8.648 8.280 0.014 0.000 0.597 52 F N -0.848 119.148 119.950 0.077 0.000 2.645 52 F HA 0.033 4.592 4.527 0.053 0.000 0.300 52 F C -0.890 174.923 175.800 0.021 0.000 1.115 52 F CA -0.770 57.258 58.000 0.046 0.000 1.355 52 F CB -0.215 38.804 39.000 0.033 0.000 1.026 52 F HN -0.545 7.862 8.300 0.300 0.073 0.536 53 V N -2.310 117.573 119.914 -0.051 0.000 4.349 53 V HA -0.449 3.632 4.120 -0.065 0.000 0.247 53 V C -0.856 175.184 176.094 -0.089 0.000 0.442 53 V CA 1.075 63.307 62.300 -0.113 0.000 0.865 53 V CB -2.867 28.838 31.823 -0.197 0.000 0.887 53 V HN -0.667 7.447 8.190 0.034 0.097 1.302 54 R N 0.367 120.870 120.500 0.005 0.000 3.688 54 R HA -0.082 4.273 4.340 0.024 0.000 0.194 54 R C -0.610 175.695 176.300 0.007 0.000 1.677 54 R CA -0.720 55.405 56.100 0.042 0.000 1.351 54 R CB -1.730 28.648 30.300 0.129 0.000 1.338 54 R HN -0.047 8.223 8.270 0.057 0.034 0.731 55 R N 4.263 124.753 120.500 -0.016 0.000 3.206 55 R HA -0.245 4.083 4.340 -0.019 0.000 0.209 55 R C -0.742 175.552 176.300 -0.010 0.000 1.632 55 R CA 0.605 56.694 56.100 -0.018 0.000 1.234 55 R CB -1.433 28.851 30.300 -0.027 0.000 1.270 55 R HN -0.138 8.060 8.270 -0.032 0.053 0.665 56 N N -3.218 115.480 118.700 -0.003 0.000 2.678 56 N HA -0.391 4.350 4.740 0.001 0.000 0.250 56 N C -1.515 173.997 175.510 0.004 0.000 1.136 56 N CA 1.548 54.598 53.050 -0.001 0.000 0.757 56 N CB -1.175 37.309 38.487 -0.006 0.000 1.135 56 N HN 0.043 8.388 8.380 -0.003 0.034 0.565 57 I N -1.052 119.524 120.570 0.010 0.000 2.342 57 I HA 0.009 4.183 4.170 0.008 0.000 0.291 57 I C -1.050 175.086 176.117 0.032 0.000 1.010 57 I CA -0.863 60.446 61.300 0.014 0.000 1.308 57 I CB 0.831 38.834 38.000 0.005 0.000 1.400 57 I HN -0.640 7.512 8.210 0.011 0.064 0.488 58 I N 9.913 130.499 120.570 0.026 0.000 2.578 58 I HA -0.081 4.108 4.170 0.032 0.000 0.286 58 I C -0.783 175.363 176.117 0.048 0.000 1.126 58 I CA 1.081 62.399 61.300 0.031 0.000 1.380 58 I CB -1.114 36.897 38.000 0.018 0.000 1.408 58 I HN 0.368 8.588 8.210 0.017 0.000 0.532 59 T N 4.951 119.547 114.554 0.070 0.000 2.896 59 T HA 0.101 4.505 4.350 0.089 0.000 0.297 59 T C -1.207 173.536 174.700 0.072 0.000 1.108 59 T CA -2.517 59.646 62.100 0.105 0.000 1.004 59 T CB 2.512 71.513 68.868 0.221 0.000 1.159 59 T HN -0.257 8.022 8.240 0.064 0.000 0.499 60 R N 3.285 123.826 120.500 0.067 0.000 2.504 60 R HA -0.480 4.076 4.340 0.010 -0.210 0.291 60 R C 1.326 177.603 176.300 -0.038 0.000 0.974 60 R CA 2.047 58.157 56.100 0.016 0.000 1.077 60 R CB -0.429 29.882 30.300 0.019 0.000 0.926 60 R HN 0.211 8.538 8.270 0.095 0.000 0.407 61 G N 5.331 114.103 108.800 -0.046 0.000 2.217 61 G HA2 -0.348 3.574 3.960 -0.064 0.000 0.246 61 G HA3 -0.348 3.533 3.960 -0.131 0.000 0.246 61 G C -1.280 173.582 174.900 -0.063 0.000 0.990 61 G CA -0.026 45.027 45.100 -0.079 0.000 0.627 61 G HN 0.708 8.982 8.290 -0.027 0.000 0.522 62 A N 0.435 123.237 122.820 -0.031 0.000 2.340 62 A HA 0.395 4.864 4.320 -0.018 -0.160 0.268 62 A C -1.214 176.364 177.584 -0.010 0.000 1.100 62 A CA -0.808 51.223 52.037 -0.010 0.000 0.803 62 A CB 2.033 21.047 19.000 0.024 0.000 1.043 62 A HN -0.411 7.644 8.150 -0.016 0.086 0.488 63 V N 2.883 122.791 119.914 -0.010 0.000 2.370 63 V HA 0.816 5.133 4.120 -0.014 -0.205 0.283 63 V C -0.217 175.870 176.094 -0.013 0.000 1.023 63 V CA -0.973 61.319 62.300 -0.013 0.000 0.857 63 V CB 1.239 33.052 31.823 -0.016 0.000 0.985 63 V HN -0.016 8.490 8.190 -0.009 -0.321 0.443 64 V N 2.699 122.604 119.914 -0.014 0.000 2.732 64 V HA 0.523 4.702 4.120 -0.017 -0.068 0.310 64 V C -1.669 174.408 176.094 -0.028 0.000 1.053 64 V CA -3.766 58.524 62.300 -0.018 0.000 0.957 64 V CB 2.536 34.351 31.823 -0.013 0.000 1.018 64 V HN 0.910 9.092 8.190 -0.014 0.000 0.452 65 E N 2.851 123.030 120.200 -0.035 0.000 2.227 65 E HA 0.373 4.689 4.350 -0.056 0.000 0.282 65 E C -0.944 175.627 176.600 -0.047 0.000 1.015 65 E CA -1.271 55.098 56.400 -0.051 0.000 0.823 65 E CB 1.990 31.651 29.700 -0.065 0.000 1.081 65 E HN 0.164 8.505 8.360 -0.031 0.000 0.396 66 T N 2.689 117.212 114.554 -0.052 0.000 2.804 66 T HA 0.768 5.265 4.350 -0.036 -0.168 0.290 66 T C 1.313 175.986 174.700 -0.046 0.000 1.099 66 T CA -3.365 58.711 62.100 -0.040 0.000 1.011 66 T CB 3.377 72.228 68.868 -0.028 0.000 1.291 66 T HN 0.392 8.496 8.240 -0.061 0.099 0.523 67 N N 0.042 118.722 118.700 -0.032 0.000 2.453 67 N HA -0.149 4.570 4.740 -0.035 0.000 0.183 67 N C 0.323 175.819 175.510 -0.024 0.000 1.041 67 N CA 2.441 55.474 53.050 -0.028 0.000 0.900 67 N CB -0.276 38.202 38.487 -0.016 0.000 0.961 67 N HN 0.248 8.612 8.380 -0.026 0.000 0.443 68 L N -2.752 118.457 121.223 -0.024 0.000 2.554 68 L HA 0.130 4.464 4.340 -0.010 0.000 0.225 68 L C 0.136 176.991 176.870 -0.025 0.000 1.104 68 L CA 0.104 54.934 54.840 -0.017 0.000 0.866 68 L CB 0.755 42.807 42.059 -0.011 0.000 1.047 68 L HN -0.716 7.449 8.230 -0.025 0.050 0.468 69 G N -1.767 107.007 108.800 -0.042 0.000 2.265 69 G HA2 -0.186 3.804 3.960 -0.086 0.000 0.246 69 G HA3 -0.186 3.751 3.960 -0.038 0.000 0.246 69 G C -2.282 172.588 174.900 -0.050 0.000 1.299 69 G CA -0.783 44.284 45.100 -0.055 0.000 1.117 69 G HN -0.842 7.247 8.290 -0.046 0.173 0.485 70 N N 2.386 121.061 118.700 -0.041 0.000 2.458 70 N HA 0.418 5.317 4.740 -0.040 -0.182 0.270 70 N C -1.023 174.473 175.510 -0.023 0.000 1.102 70 N CA 0.724 53.753 53.050 -0.034 0.000 0.967 70 N CB 1.421 39.891 38.487 -0.028 0.000 1.078 70 N HN -0.078 8.280 8.380 -0.037 0.000 0.471 71 V N 3.048 122.949 119.914 -0.021 0.000 2.540 71 V HA 0.629 4.953 4.120 -0.014 -0.212 0.302 71 V C -1.464 174.622 176.094 -0.014 0.000 1.035 71 V CA -1.521 60.770 62.300 -0.016 0.000 0.873 71 V CB 2.793 34.608 31.823 -0.014 0.000 0.992 71 V HN 1.015 9.191 8.190 -0.024 0.000 0.428 72 R N 6.411 126.903 120.500 -0.012 0.000 2.221 72 R HA 0.442 4.941 4.340 -0.014 -0.168 0.327 72 R C -0.216 176.078 176.300 -0.010 0.000 1.033 72 R CA -1.441 54.651 56.100 -0.013 0.000 0.887 72 R CB 1.724 32.015 30.300 -0.016 0.000 1.057 72 R HN 0.699 8.962 8.270 -0.012 0.000 0.455 73 V N 8.731 128.641 119.914 -0.007 0.000 2.425 73 V HA -0.135 3.984 4.120 -0.001 0.000 0.276 73 V C 0.221 176.313 176.094 -0.003 0.000 1.017 73 V CA 1.026 63.325 62.300 -0.002 0.000 1.062 73 V CB -1.658 30.169 31.823 0.007 0.000 0.997 73 V HN 0.779 8.964 8.190 -0.008 0.000 0.476 74 T N 6.707 121.259 114.554 -0.002 0.000 3.010 74 T HA 0.008 4.354 4.350 -0.007 0.000 0.252 74 T C 0.597 175.299 174.700 0.003 0.000 1.047 74 T CA 1.405 63.503 62.100 -0.003 0.000 1.140 74 T CB 0.875 69.740 68.868 -0.004 0.000 0.885 74 T HN 0.602 8.841 8.240 -0.001 0.000 0.464 75 S N 0.232 115.936 115.700 0.006 0.000 2.648 75 S HA 0.233 4.710 4.470 0.011 0.000 0.305 75 S C -0.725 173.883 174.600 0.015 0.000 1.094 75 S CA -0.803 57.403 58.200 0.010 0.000 0.983 75 S CB 2.076 65.280 63.200 0.007 0.000 1.101 75 S HN -0.731 7.582 8.310 0.005 0.000 0.514 76 R N 1.504 122.014 120.500 0.018 0.000 2.537 76 R HA 0.077 4.433 4.340 0.027 0.000 0.280 76 R C -1.264 175.045 176.300 0.015 0.000 1.058 76 R CA -2.151 53.962 56.100 0.021 0.000 1.057 76 R CB -1.353 28.960 30.300 0.022 0.000 0.973 76 R HN 0.206 8.486 8.270 0.017 0.000 0.438 77 P HA -0.217 4.208 4.420 0.008 0.000 0.263 77 P C -0.439 176.866 177.300 0.007 0.000 1.247 77 P CA 0.437 63.543 63.100 0.010 0.000 0.876 77 P CB -1.153 30.553 31.700 0.010 0.000 0.928 78 G N 4.652 113.456 108.800 0.006 0.000 3.609 78 G HA2 -0.167 3.795 3.960 0.003 0.000 0.219 78 G HA3 -0.167 3.796 3.960 0.005 0.000 0.219 78 G C -0.583 174.319 174.900 0.004 0.000 0.951 78 G CA 0.745 45.848 45.100 0.005 0.000 0.867 78 G HN -0.294 8.000 8.290 0.006 0.000 0.478 79 Q N 3.688 123.491 119.800 0.005 0.000 2.244 79 Q HA -0.159 4.183 4.340 0.004 0.000 0.278 79 Q C 0.138 176.140 176.000 0.003 0.000 1.093 79 Q CA 0.419 56.225 55.803 0.004 0.000 0.916 79 Q CB -0.624 28.117 28.738 0.005 0.000 1.159 79 Q HN -0.614 7.660 8.270 0.006 0.000 0.384 80 D N 2.588 122.989 120.400 0.002 0.000 3.077 80 D HA -0.395 4.246 4.640 0.002 0.000 0.217 80 D C 0.048 176.349 176.300 0.001 0.000 1.162 80 D CA 0.836 54.837 54.000 0.002 0.000 0.943 80 D CB -0.090 40.711 40.800 0.001 0.000 1.122 80 D HN 0.671 9.043 8.370 0.003 0.000 0.413 81 G N -5.750 103.051 108.800 0.002 0.000 2.162 81 G HA2 -0.504 3.457 3.960 0.001 0.000 0.260 81 G HA3 -0.504 3.456 3.960 0.001 0.000 0.260 81 G C -1.673 173.228 174.900 0.001 0.000 0.976 81 G CA 0.779 45.880 45.100 0.001 0.000 0.655 81 G HN 0.017 8.147 8.290 0.002 0.161 0.533 82 V N -1.013 118.902 119.914 0.001 0.000 3.160 82 V HA 0.407 4.527 4.120 0.001 0.000 0.310 82 V C -2.283 173.812 176.094 0.002 0.000 1.181 82 V CA -2.614 59.687 62.300 0.001 0.000 1.047 82 V CB 3.631 35.454 31.823 0.000 0.000 1.068 82 V HN -0.481 7.535 8.190 0.002 0.175 0.441 83 I N 2.080 122.651 120.570 0.002 0.000 2.460 83 I HA 0.187 4.360 4.170 0.004 0.000 0.298 83 I C -1.987 174.131 176.117 0.001 0.000 0.989 83 I CA -0.825 60.477 61.300 0.002 0.000 1.173 83 I CB 1.735 39.737 38.000 0.002 0.000 1.338 83 I HN 0.388 8.598 8.210 0.001 0.000 0.456 84 N N 3.943 122.644 118.700 0.002 0.000 2.284 84 N HA 0.551 5.436 4.740 -0.001 -0.145 0.300 84 N C -0.935 174.575 175.510 -0.001 0.000 1.047 84 N CA -0.804 52.246 53.050 0.000 0.000 0.821 84 N CB 4.219 42.706 38.487 0.001 0.000 1.337 84 N HN 0.309 8.691 8.380 0.003 0.000 0.482 85 G N -0.409 108.389 108.800 -0.003 0.000 2.687 85 G HA2 0.782 4.792 3.960 -0.004 0.000 0.291 85 G HA3 0.782 4.774 3.960 -0.005 -0.035 0.291 85 G C -3.108 171.789 174.900 -0.005 0.000 1.420 85 G CA -0.214 44.884 45.100 -0.004 0.000 0.796 85 G HN 0.758 9.046 8.290 -0.003 0.000 0.485 86 V N -1.560 118.350 119.914 -0.007 0.000 2.628 86 V HA 0.366 4.613 4.120 -0.005 -0.130 0.306 86 V C -1.426 174.664 176.094 -0.007 0.000 1.045 86 V CA -1.722 60.574 62.300 -0.006 0.000 0.905 86 V CB 3.362 35.181 31.823 -0.006 0.000 0.997 86 V HN -0.070 8.115 8.190 -0.008 0.000 0.436 87 L N 7.797 129.016 121.223 -0.006 0.000 2.361 87 L HA 0.342 4.831 4.340 -0.010 -0.155 0.278 87 L C -0.888 175.978 176.870 -0.006 0.000 1.113 87 L CA 0.400 55.236 54.840 -0.007 0.000 0.849 87 L CB 0.513 42.569 42.059 -0.005 0.000 1.155 87 L HN 0.023 8.143 8.230 -0.005 0.106 0.452 88 I N 1.744 122.310 120.570 -0.007 0.000 3.467 88 I HA 0.450 4.619 4.170 -0.002 0.000 0.314 88 I C -2.227 173.888 176.117 -0.004 0.000 1.177 88 I CA -2.563 58.734 61.300 -0.005 0.000 0.943 88 I CB 3.833 41.828 38.000 -0.007 0.000 1.338 88 I HN 0.866 8.964 8.210 -0.010 0.106 0.482 89 R N -0.471 120.029 120.500 0.000 0.000 2.352 89 R HA 0.274 4.615 4.340 0.003 0.000 0.304 89 R C -0.527 175.775 176.300 0.005 0.000 1.104 89 R CA -0.721 55.382 56.100 0.005 0.000 0.991 89 R CB -0.193 30.115 30.300 0.013 0.000 1.140 89 R HN 0.184 8.454 8.270 0.000 0.000 0.540 90 E N 2.434 122.635 120.200 0.000 0.000 2.280 90 E HA 0.129 4.481 4.350 0.002 0.000 0.197 90 E C 0.552 177.155 176.600 0.006 0.000 0.913 90 E CA 0.187 56.587 56.400 0.000 0.000 0.995 90 E CB 1.605 31.300 29.700 -0.007 0.000 0.991 90 E HN 0.123 8.748 8.360 -0.005 -0.268 0.484 91 L N 1.136 122.360 121.223 0.002 0.000 2.439 91 L HA -0.016 4.330 4.340 0.010 0.000 0.261 91 L C -0.145 176.745 176.870 0.033 0.000 1.153 91 L CA -0.365 54.481 54.840 0.009 0.000 0.808 91 L CB 0.503 42.556 42.059 -0.010 0.000 1.126 91 L HN -0.272 8.314 8.230 -0.008 -0.361 0.460 92 E N 1.162 121.389 120.200 0.045 0.000 2.249 92 E HA -0.019 4.382 4.350 0.084 0.000 0.280 92 E C -1.101 175.560 176.600 0.103 0.000 1.016 92 E CA -0.059 56.386 56.400 0.074 0.000 0.830 92 E CB 0.431 30.174 29.700 0.073 0.000 1.081 92 E HN -0.011 8.369 8.360 0.032 0.000 0.395 93 H N 7.347 126.402 119.070 -0.025 0.000 2.750 93 H HA 0.214 4.680 4.556 -0.150 0.000 0.261 93 H C -1.928 173.356 175.328 -0.073 0.000 1.387 93 H CA -0.300 55.694 56.048 -0.090 0.000 1.557 93 H CB 0.355 30.069 29.762 -0.080 0.000 1.756 93 H HN 0.179 8.544 8.280 0.142 0.000 0.580 94 H N 1.602 120.526 119.070 -0.243 0.000 2.676 94 H HA 0.340 4.707 4.556 -0.314 0.000 0.352 94 H C -0.180 174.953 175.328 -0.326 0.000 1.193 94 H CA -1.334 54.563 56.048 -0.251 0.000 1.243 94 H CB 1.192 30.929 29.762 -0.042 0.000 1.751 94 H HN -0.293 7.920 8.280 -0.416 -0.183 0.567 95 H N -0.780 118.346 119.070 0.094 0.000 2.629 95 H HA -0.000 4.523 4.556 -0.054 0.000 0.357 95 H C -0.496 174.959 175.328 0.211 0.000 1.121 95 H CA 0.616 56.703 56.048 0.065 0.000 1.406 95 H CB 0.803 30.605 29.762 0.067 0.000 1.456 95 H HN 0.319 8.802 8.280 0.338 0.000 0.579 96 H N 4.071 123.231 119.070 0.151 0.000 2.587 96 H HA 0.121 4.796 4.556 0.199 0.000 0.325 96 H C -0.372 175.056 175.328 0.166 0.000 1.012 96 H CA -0.775 55.360 56.048 0.146 0.000 1.213 96 H CB 0.909 30.704 29.762 0.055 0.000 1.431 96 H HN 0.072 8.517 8.280 0.275 0.000 0.492 97 H N 8.975 127.825 119.070 -0.366 0.000 3.412 97 H HA -0.113 4.258 4.556 -0.309 0.000 0.240 97 H C -0.311 174.668 175.328 -0.581 0.000 1.213 97 H CA -0.169 55.637 56.048 -0.405 0.000 1.497 97 H CB -1.168 28.426 29.762 -0.281 0.000 1.619 97 H HN 0.539 8.783 8.280 -0.059 0.000 0.508 98 H N 0.000 118.793 119.070 -0.462 0.000 2.539 98 H HA 0.000 4.491 4.556 -0.109 0.000 0.296 98 H CA 0.000 55.910 56.048 -0.231 0.000 1.023 98 H CB 0.000 29.722 29.762 -0.066 0.000 1.292 98 H HN 0.000 8.036 8.280 -0.406 0.000 0.496