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 2jve_1_A DATA FIRST_RESID 18 DATA SEQUENCE MALKcFTRNG DDRTVTTcAE EQTRcLFVQL PYSEIQEcKT VQQcAEVLEE DATA SEQUENCE VTAIGYPAKc cCEDLcNRSE Q 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 18 M HA 0.000 4.474 4.480 -0.010 0.000 0.000 18 M C 0.000 176.291 176.300 -0.015 0.000 0.000 18 M CA 0.000 55.293 55.300 -0.012 0.000 0.000 18 M CB 0.000 32.593 32.600 -0.011 0.000 0.000 19 A N 1.368 124.179 122.820 -0.015 0.000 1.745 19 A HA -0.280 4.330 4.320 -0.017 -0.299 0.374 19 A C -1.771 175.797 177.584 -0.027 0.000 0.861 19 A CA 0.478 52.503 52.037 -0.019 0.000 0.509 19 A CB -0.002 18.987 19.000 -0.019 0.000 2.176 19 A HN 0.651 9.220 8.150 -0.013 -0.426 0.304 20 L N 2.571 123.778 121.223 -0.028 0.000 2.312 20 L HA 0.090 4.404 4.340 -0.042 0.000 0.281 20 L C -0.542 176.295 176.870 -0.055 0.000 1.070 20 L CA -0.792 54.025 54.840 -0.039 0.000 0.805 20 L CB 1.603 43.643 42.059 -0.030 0.000 1.174 20 L HN -0.216 8.000 8.230 -0.023 0.000 0.434 21 K N 2.928 123.278 120.400 -0.083 0.000 2.473 21 K HA 0.815 5.281 4.320 -0.096 -0.203 0.246 21 K C -0.940 175.542 176.600 -0.197 0.000 1.011 21 K CA -1.143 55.072 56.287 -0.120 0.000 0.984 21 K CB 0.131 32.559 32.500 -0.121 0.000 1.250 21 K HN 0.217 8.674 8.250 -0.080 -0.255 0.454 22 c N 1.455 119.948 118.600 -0.178 0.000 2.771 22 c HA 0.314 4.709 4.570 -0.421 -0.078 0.333 22 c C -0.844 173.123 174.090 -0.205 0.000 1.267 22 c CA -0.208 55.977 56.329 -0.241 0.000 1.721 22 c CB 4.099 46.559 42.510 -0.084 0.000 2.222 22 c HN 0.403 8.564 8.230 -0.115 0.000 0.485 23 F N 1.020 120.981 119.950 0.017 0.000 2.495 23 F HA 0.447 5.261 4.527 0.017 -0.277 0.365 23 F C 0.691 176.513 175.800 0.036 0.000 1.090 23 F CA 0.424 58.439 58.000 0.025 0.000 1.235 23 F CB 0.440 39.458 39.000 0.029 0.000 1.119 23 F HN 0.060 8.640 8.300 -0.063 -0.318 0.562 24 T N 4.004 118.683 114.554 0.210 0.000 2.792 24 T HA 0.262 4.792 4.350 0.134 -0.100 0.280 24 T C -0.996 173.775 174.700 0.119 0.000 0.990 24 T CA -0.426 61.755 62.100 0.134 0.000 0.960 24 T CB 1.845 70.761 68.868 0.079 0.000 0.939 24 T HN 0.412 8.786 8.240 0.223 0.000 0.439 25 R N 7.350 127.905 120.500 0.092 0.000 2.215 25 R HA 0.283 4.809 4.340 0.062 -0.148 0.336 25 R C -0.821 175.502 176.300 0.038 0.000 0.996 25 R CA -1.166 54.971 56.100 0.061 0.000 0.847 25 R CB 1.047 31.377 30.300 0.050 0.000 1.127 25 R HN -0.162 8.158 8.270 0.084 0.000 0.465 26 N N 8.318 127.038 118.700 0.033 0.000 2.801 26 N HA 0.029 4.780 4.740 0.017 0.000 0.235 26 N C -0.103 175.414 175.510 0.012 0.000 1.069 26 N CA -0.538 52.524 53.050 0.020 0.000 0.946 26 N CB -0.167 38.333 38.487 0.021 0.000 1.212 26 N HN 0.621 9.449 8.380 0.036 -0.427 0.509 27 G N 7.204 116.008 108.800 0.006 0.000 4.492 27 G HA2 -0.365 3.592 3.960 -0.004 0.000 0.265 27 G HA3 -0.365 3.595 3.960 0.001 0.000 0.265 27 G C -0.794 174.107 174.900 0.001 0.000 1.702 27 G CA 1.000 46.100 45.100 0.000 0.000 1.266 27 G HN -0.033 8.261 8.290 0.007 0.000 0.643 28 D N 2.848 123.249 120.400 0.002 0.000 2.497 28 D HA 0.203 4.844 4.640 0.001 0.000 0.256 28 D C -1.889 174.408 176.300 -0.004 0.000 1.273 28 D CA -0.607 53.392 54.000 -0.001 0.000 0.812 28 D CB 1.390 42.188 40.800 -0.003 0.000 1.190 28 D HN -0.100 8.272 8.370 0.003 0.000 0.524 29 D N -1.077 119.325 120.400 0.003 0.000 2.377 29 D HA -0.055 4.582 4.640 -0.006 0.000 0.245 29 D C -0.761 175.539 176.300 0.000 0.000 1.196 29 D CA -0.268 53.734 54.000 0.003 0.000 0.962 29 D CB 1.162 41.972 40.800 0.018 0.000 1.127 29 D HN -0.411 7.965 8.370 0.009 0.000 0.471 30 R N -1.141 119.354 120.500 -0.008 0.000 2.435 30 R HA 0.219 4.567 4.340 0.013 0.000 0.308 30 R C -0.911 175.467 176.300 0.131 0.000 0.975 30 R CA -0.736 55.354 56.100 -0.017 0.000 0.867 30 R CB 1.973 32.127 30.300 -0.242 0.000 1.171 30 R HN 0.174 8.447 8.270 0.006 0.000 0.470 31 T N 5.944 120.645 114.554 0.245 0.000 2.881 31 T HA 0.224 4.701 4.350 0.211 0.000 0.290 31 T C -1.574 173.277 174.700 0.253 0.000 1.000 31 T CA -0.909 61.326 62.100 0.225 0.000 0.978 31 T CB 2.462 71.399 68.868 0.114 0.000 0.997 31 T HN -0.127 8.236 8.240 0.205 0.000 0.443 32 V N 6.262 126.258 119.914 0.138 0.000 2.403 32 V HA -0.088 3.895 4.120 -0.229 0.000 0.265 32 V C -0.394 175.677 176.094 -0.038 0.000 1.034 32 V CA 0.383 62.639 62.300 -0.073 0.000 1.036 32 V CB -1.317 30.428 31.823 -0.130 0.000 1.032 32 V HN 0.378 8.649 8.190 0.135 0.000 0.478 33 T N 6.274 120.804 114.554 -0.041 0.000 2.895 33 T HA 0.292 4.635 4.350 -0.011 0.000 0.283 33 T C -0.967 173.709 174.700 -0.041 0.000 1.014 33 T CA -1.974 60.114 62.100 -0.020 0.000 1.037 33 T CB 2.700 71.573 68.868 0.008 0.000 1.006 33 T HN 0.512 8.598 8.240 -0.075 0.109 0.468 34 T N 5.229 119.766 114.554 -0.028 0.000 2.770 34 T HA 0.527 5.102 4.350 -0.043 -0.251 0.297 34 T C 0.115 174.804 174.700 -0.018 0.000 0.997 34 T CA -2.094 59.987 62.100 -0.031 0.000 0.949 34 T CB -0.024 68.827 68.868 -0.028 0.000 0.941 34 T HN -0.014 8.216 8.240 -0.017 0.000 0.457 35 c N 4.947 123.536 118.600 -0.018 0.000 2.325 35 c HA 0.541 5.108 4.570 -0.006 0.000 0.370 35 c C -1.098 172.986 174.090 -0.010 0.000 1.217 35 c CA -3.343 52.980 56.329 -0.010 0.000 2.254 35 c CB 2.685 45.191 42.510 -0.006 0.000 2.282 35 c HN 0.955 9.062 8.230 -0.026 0.107 0.564 36 A N -0.280 122.536 122.820 -0.005 0.000 2.280 36 A HA -0.042 4.275 4.320 -0.006 0.000 0.268 36 A C 1.515 179.096 177.584 -0.005 0.000 1.111 36 A CA -0.366 51.668 52.037 -0.005 0.000 0.814 36 A CB 0.829 19.827 19.000 -0.003 0.000 1.093 36 A HN 0.377 8.525 8.150 -0.003 0.000 0.498 37 E N -0.553 119.645 120.200 -0.005 0.000 2.209 37 E HA -0.380 3.966 4.350 -0.006 0.000 0.196 37 E C 2.005 178.604 176.600 -0.002 0.000 0.993 37 E CA 3.099 59.497 56.400 -0.004 0.000 0.819 37 E CB -0.685 29.012 29.700 -0.004 0.000 0.745 37 E HN 0.520 8.878 8.360 -0.005 0.000 0.477 38 E N -2.037 118.163 120.200 -0.001 0.000 2.033 38 E HA -0.332 4.019 4.350 0.001 0.000 0.199 38 E C 2.023 178.625 176.600 0.002 0.000 1.011 38 E CA 2.383 58.784 56.400 0.001 0.000 0.815 38 E CB -0.719 28.982 29.700 0.002 0.000 0.755 38 E HN 0.517 8.841 8.360 -0.001 0.035 0.451 39 Q N 0.171 119.972 119.800 0.002 0.000 2.938 39 Q HA 0.120 4.510 4.340 0.007 -0.046 0.343 39 Q C 0.170 176.171 176.000 0.002 0.000 1.185 39 Q CA -1.047 54.759 55.803 0.004 0.000 0.939 39 Q CB -1.146 27.596 28.738 0.005 0.000 1.480 39 Q HN -0.470 7.696 8.270 0.000 0.103 0.442 40 T N -0.293 114.262 114.554 0.001 0.000 3.163 40 T HA -0.197 4.149 4.350 -0.006 0.000 0.260 40 T C -0.110 174.590 174.700 0.001 0.000 1.156 40 T CA 1.531 63.629 62.100 -0.002 0.000 1.072 40 T CB 0.094 68.961 68.868 -0.002 0.000 0.937 40 T HN -0.000 8.146 8.240 0.002 0.095 0.528 41 R N -0.781 119.723 120.500 0.007 0.000 2.893 41 R HA 0.380 4.726 4.340 0.010 0.000 0.245 41 R C -1.547 174.765 176.300 0.020 0.000 1.192 41 R CA -2.613 53.495 56.100 0.014 0.000 1.077 41 R CB 3.368 33.680 30.300 0.021 0.000 1.253 41 R HN -0.626 7.531 8.270 0.008 0.118 0.505 42 c N -1.586 117.035 118.600 0.034 0.000 2.535 42 c HA 0.452 5.145 4.570 0.046 -0.096 0.319 42 c C -1.228 172.916 174.090 0.089 0.000 1.171 42 c CA -0.429 55.932 56.329 0.052 0.000 1.394 42 c CB 2.414 44.949 42.510 0.042 0.000 1.990 42 c HN 0.488 8.742 8.230 0.039 0.000 0.466 43 L N 3.022 124.305 121.223 0.101 0.000 2.276 43 L HA 0.615 5.131 4.340 0.107 -0.112 0.286 43 L C -2.275 174.717 176.870 0.204 0.000 1.061 43 L CA -0.764 54.145 54.840 0.115 0.000 0.807 43 L CB 2.471 44.569 42.059 0.067 0.000 1.177 43 L HN 1.106 9.277 8.230 0.092 0.114 0.429 44 F N 8.215 128.186 119.950 0.035 0.000 2.617 44 F HA 0.934 5.790 4.527 0.038 -0.306 0.325 44 F C -2.651 173.166 175.800 0.029 0.000 1.179 44 F CA -2.131 55.891 58.000 0.038 0.000 0.965 44 F CB 3.776 42.805 39.000 0.048 0.000 1.232 44 F HN 0.715 9.152 8.300 0.227 0.000 0.461 45 V N 7.159 126.669 119.914 -0.673 0.000 2.555 45 V HA 0.476 4.511 4.120 -0.380 -0.143 0.302 45 V C -0.496 175.131 176.094 -0.778 0.000 1.038 45 V CA -2.314 59.658 62.300 -0.546 0.000 0.887 45 V CB 2.741 34.402 31.823 -0.271 0.000 0.991 45 V HN 0.254 8.028 8.190 -0.694 0.000 0.434 46 Q N 5.130 124.636 119.800 -0.490 0.000 2.332 46 Q HA 0.031 4.123 4.340 -0.412 0.000 0.263 46 Q C -1.374 174.529 176.000 -0.162 0.000 0.979 46 Q CA -0.426 55.196 55.803 -0.302 0.000 0.885 46 Q CB 0.423 29.110 28.738 -0.086 0.000 1.218 46 Q HN 0.765 8.753 8.270 -0.282 0.113 0.405 47 L N 2.959 124.095 121.223 -0.145 0.000 2.388 47 L HA 0.523 4.821 4.340 -0.070 0.000 0.264 47 L C -1.831 174.912 176.870 -0.212 0.000 0.998 47 L CA -3.397 51.365 54.840 -0.130 0.000 0.817 47 L CB 1.819 43.825 42.059 -0.087 0.000 1.338 47 L HN -0.063 8.090 8.230 -0.129 0.000 0.414 48 P HA 0.050 4.278 4.420 -0.321 0.000 0.247 48 P C -1.674 175.206 177.300 -0.700 0.000 1.225 48 P CA 1.322 64.047 63.100 -0.626 0.000 0.768 48 P CB 0.329 31.552 31.700 -0.794 0.000 1.020 49 Y N -5.642 114.664 120.300 0.009 0.000 3.087 49 Y HA 0.111 4.665 4.550 0.006 0.000 0.227 49 Y C 0.184 176.080 175.900 -0.007 0.000 1.015 49 Y CA -0.104 57.996 58.100 0.000 0.000 1.399 49 Y CB 0.816 39.272 38.460 -0.006 0.000 1.483 49 Y HN -0.506 7.503 8.280 -0.229 0.134 0.420 50 S N -0.797 115.004 115.700 0.168 0.000 2.993 50 S HA 0.254 4.765 4.470 0.069 0.000 0.281 50 S C -1.628 172.985 174.600 0.021 0.000 1.033 50 S CA -1.045 57.203 58.200 0.079 0.000 0.950 50 S CB 2.118 65.359 63.200 0.068 0.000 1.349 50 S HN -0.448 8.009 8.310 0.245 0.000 0.652 51 E N -1.322 118.881 120.200 0.005 0.000 2.372 51 E HA 0.254 4.601 4.350 -0.166 -0.097 0.279 51 E C -2.071 174.489 176.600 -0.068 0.000 0.946 51 E CA -1.264 55.100 56.400 -0.060 0.000 0.769 51 E CB 3.570 33.341 29.700 0.119 0.000 1.230 51 E HN -0.139 8.234 8.360 0.022 0.000 0.442 52 I N 1.617 122.075 120.570 -0.186 0.000 2.342 52 I HA 0.170 4.312 4.170 -0.047 0.000 0.291 52 I C -1.259 174.873 176.117 0.025 0.000 1.010 52 I CA -1.661 59.581 61.300 -0.097 0.000 1.308 52 I CB 0.880 38.793 38.000 -0.146 0.000 1.400 52 I HN 0.249 8.226 8.210 -0.388 0.000 0.488 53 Q N 5.470 125.328 119.800 0.097 0.000 2.305 53 Q HA 0.870 5.569 4.340 0.256 -0.206 0.271 53 Q C -1.412 174.668 176.000 0.133 0.000 1.046 53 Q CA -1.428 54.489 55.803 0.191 0.000 0.798 53 Q CB 3.645 32.531 28.738 0.246 0.000 1.286 53 Q HN 0.332 8.636 8.270 0.055 0.000 0.435 54 E N -1.859 118.418 120.200 0.128 0.000 2.403 54 E HA 0.488 4.945 4.350 0.085 -0.056 0.280 54 E C -2.129 174.512 176.600 0.069 0.000 1.101 54 E CA -1.335 55.115 56.400 0.084 0.000 0.856 54 E CB 3.242 32.974 29.700 0.054 0.000 1.303 54 E HN 0.211 8.660 8.360 0.148 0.000 0.441 55 c N 0.907 119.533 118.600 0.044 0.000 2.605 55 c HA 0.197 4.785 4.570 0.029 0.000 0.404 55 c C -0.225 173.881 174.090 0.027 0.000 1.284 55 c CA 0.765 57.111 56.329 0.028 0.000 2.199 55 c CB 0.244 42.761 42.510 0.012 0.000 2.647 55 c HN 0.601 8.855 8.230 0.040 0.000 0.604 56 K N 3.798 124.213 120.400 0.024 0.000 2.561 56 K HA 0.339 4.670 4.320 0.018 0.000 0.254 56 K C -1.590 175.020 176.600 0.017 0.000 0.942 56 K CA -1.226 55.074 56.287 0.021 0.000 0.818 56 K CB 4.522 37.038 32.500 0.028 0.000 1.306 56 K HN 0.338 8.601 8.250 0.021 0.000 0.435 57 T N 6.917 121.478 114.554 0.013 0.000 2.946 57 T HA -0.159 4.383 4.350 0.008 -0.187 0.312 57 T C 1.801 176.509 174.700 0.012 0.000 1.066 57 T CA 2.170 64.276 62.100 0.010 0.000 1.138 57 T CB 0.292 69.165 68.868 0.008 0.000 1.014 57 T HN 0.242 8.490 8.240 0.012 0.000 0.544 58 V N 6.040 125.960 119.914 0.011 0.000 2.222 58 V HA -0.539 3.590 4.120 0.015 0.000 0.252 58 V C 1.518 177.620 176.094 0.013 0.000 1.060 58 V CA 5.481 67.788 62.300 0.012 0.000 1.027 58 V CB -0.390 31.439 31.823 0.009 0.000 0.644 58 V HN 0.201 8.396 8.190 0.009 0.000 0.448 59 Q N -0.744 119.062 119.800 0.011 0.000 2.030 59 Q HA -0.494 3.853 4.340 0.011 0.000 0.204 59 Q C 1.864 177.871 176.000 0.012 0.000 0.986 59 Q CA 3.467 59.276 55.803 0.011 0.000 0.843 59 Q CB -0.762 27.981 28.738 0.009 0.000 0.904 59 Q HN 0.152 8.428 8.270 0.009 0.000 0.420 60 Q N 0.261 120.069 119.800 0.012 0.000 2.077 60 Q HA -0.329 4.340 4.340 0.011 -0.322 0.206 60 Q C 2.047 178.057 176.000 0.016 0.000 0.989 60 Q CA 3.284 59.094 55.803 0.013 0.000 0.853 60 Q CB -0.689 28.055 28.738 0.012 0.000 0.907 60 Q HN -0.258 8.019 8.270 0.011 0.000 0.418 61 c N -2.321 116.291 118.600 0.019 0.000 2.435 61 c HA -0.318 4.266 4.570 0.024 0.000 0.279 61 c C 2.013 176.118 174.090 0.025 0.000 1.321 61 c CA 2.742 59.085 56.329 0.024 0.000 1.752 61 c CB -2.194 40.334 42.510 0.030 0.000 1.959 61 c HN 0.727 8.847 8.230 0.018 0.120 0.500 62 A N 0.138 122.971 122.820 0.022 0.000 1.898 62 A HA -0.285 4.049 4.320 0.024 0.000 0.216 62 A C 1.749 179.344 177.584 0.019 0.000 1.181 62 A CA 3.308 55.358 52.037 0.021 0.000 0.620 62 A CB -0.759 18.252 19.000 0.018 0.000 0.819 62 A HN -0.243 7.761 8.150 0.019 0.158 0.442 63 E N -1.706 118.504 120.200 0.016 0.000 2.107 63 E HA -0.240 4.118 4.350 0.015 0.000 0.191 63 E C 2.439 179.049 176.600 0.016 0.000 0.982 63 E CA 2.674 59.083 56.400 0.015 0.000 0.809 63 E CB 0.074 29.781 29.700 0.012 0.000 0.756 63 E HN 0.026 8.395 8.360 0.016 0.000 0.459 64 V N -3.133 116.791 119.914 0.017 0.000 2.667 64 V HA -0.114 4.275 4.120 0.016 -0.259 0.252 64 V C 1.644 177.750 176.094 0.020 0.000 1.065 64 V CA 2.444 64.754 62.300 0.016 0.000 1.083 64 V CB -0.009 31.822 31.823 0.013 0.000 0.692 64 V HN 0.291 8.490 8.190 0.016 0.000 0.468 65 L N 1.274 122.510 121.223 0.023 0.000 2.012 65 L HA -0.358 3.998 4.340 0.027 0.000 0.210 65 L C 1.923 178.810 176.870 0.028 0.000 1.073 65 L CA 3.131 57.987 54.840 0.027 0.000 0.748 65 L CB -1.418 40.659 42.059 0.030 0.000 0.891 65 L HN 0.335 8.395 8.230 0.023 0.184 0.431 66 E N -1.354 118.860 120.200 0.024 0.000 2.107 66 E HA -0.356 4.007 4.350 0.023 0.000 0.191 66 E C 1.873 178.488 176.600 0.026 0.000 0.982 66 E CA 3.346 59.759 56.400 0.022 0.000 0.809 66 E CB -0.079 29.631 29.700 0.017 0.000 0.756 66 E HN -0.465 7.908 8.360 0.022 0.000 0.459 67 E N -1.121 119.095 120.200 0.026 0.000 2.085 67 E HA -0.296 4.070 4.350 0.027 0.000 0.194 67 E C 2.475 179.104 176.600 0.048 0.000 0.994 67 E CA 2.735 59.154 56.400 0.030 0.000 0.801 67 E CB -0.443 29.272 29.700 0.025 0.000 0.743 67 E HN -0.458 7.819 8.360 0.024 0.097 0.453 68 V N -5.697 114.251 119.914 0.056 0.000 2.591 68 V HA -0.145 4.056 4.120 0.135 0.000 0.249 68 V C 1.765 177.930 176.094 0.117 0.000 1.053 68 V CA 3.057 65.418 62.300 0.102 0.000 1.068 68 V CB 0.019 31.884 31.823 0.069 0.000 0.689 68 V HN -0.537 7.678 8.190 0.040 0.000 0.462 69 T N 2.019 116.612 114.554 0.065 0.000 3.055 69 T HA -0.120 4.445 4.350 0.050 -0.185 0.265 69 T C 0.834 175.543 174.700 0.015 0.000 1.111 69 T CA 3.130 65.255 62.100 0.041 0.000 1.118 69 T CB 0.016 68.903 68.868 0.030 0.000 0.909 69 T HN 0.065 8.336 8.240 0.051 0.000 0.501 70 A N 0.752 123.584 122.820 0.020 0.000 2.123 70 A HA -0.039 4.278 4.320 -0.004 0.000 0.214 70 A C 0.517 178.096 177.584 -0.008 0.000 1.152 70 A CA 1.893 53.933 52.037 0.005 0.000 0.728 70 A CB -0.424 18.583 19.000 0.011 0.000 0.814 70 A HN 0.223 8.278 8.150 0.030 0.113 0.464 71 I N -3.186 117.389 120.570 0.008 0.000 2.716 71 I HA -0.130 4.026 4.170 -0.023 0.000 0.259 71 I C 0.970 176.979 176.117 -0.180 0.000 1.172 71 I CA 1.227 62.512 61.300 -0.025 0.000 1.478 71 I CB 0.441 38.509 38.000 0.113 0.000 1.104 71 I HN -0.617 7.457 8.210 0.044 0.163 0.439 72 G N -3.022 105.671 108.800 -0.178 0.000 2.205 72 G HA2 -0.292 3.574 3.960 -0.158 0.000 0.180 72 G HA3 -0.292 3.458 3.960 -0.350 0.000 0.180 72 G C -0.556 174.147 174.900 -0.330 0.000 1.004 72 G CA -0.388 44.551 45.100 -0.269 0.000 0.670 72 G HN -0.556 7.516 8.290 -0.073 0.174 0.496 73 Y N 1.297 121.577 120.300 -0.035 0.000 2.404 73 Y HA 0.316 4.828 4.550 -0.063 0.000 0.344 73 Y C -1.845 174.020 175.900 -0.057 0.000 0.970 73 Y CA -2.525 55.542 58.100 -0.054 0.000 1.180 73 Y CB 0.270 38.695 38.460 -0.058 0.000 1.138 73 Y HN -0.498 7.767 8.280 -0.026 0.000 0.510 74 P HA -0.103 4.336 4.420 0.032 0.000 0.264 74 P C -2.190 175.114 177.300 0.007 0.000 1.193 74 P CA 0.398 63.518 63.100 0.034 0.000 0.763 74 P CB 0.255 31.971 31.700 0.027 0.000 0.810 75 A N 1.627 124.462 122.820 0.025 0.000 2.566 75 A HA 0.970 5.419 4.320 -0.046 -0.157 0.292 75 A C -1.906 175.729 177.584 0.086 0.000 1.112 75 A CA -1.610 50.437 52.037 0.017 0.000 0.707 75 A CB 4.332 23.334 19.000 0.003 0.000 1.302 75 A HN -0.234 7.938 8.150 0.037 0.000 0.409 76 K N -1.258 119.228 120.400 0.144 0.000 2.502 76 K HA 0.459 4.840 4.320 0.102 0.000 0.257 76 K C -1.619 175.064 176.600 0.137 0.000 0.938 76 K CA -1.109 55.267 56.287 0.148 0.000 0.819 76 K CB 3.227 35.839 32.500 0.186 0.000 1.333 76 K HN 0.762 9.000 8.250 0.150 0.102 0.434 77 c N 1.687 120.341 118.600 0.091 0.000 2.814 77 c HA 0.933 5.912 4.570 0.091 -0.355 0.269 77 c C 0.151 174.272 174.090 0.053 0.000 1.090 77 c CA -1.309 55.064 56.329 0.073 0.000 1.492 77 c CB -1.249 41.293 42.510 0.054 0.000 1.825 77 c HN 0.491 8.765 8.230 0.074 0.000 0.442 78 c N 2.433 121.064 118.600 0.051 0.000 2.423 78 c HA 0.780 5.366 4.570 0.026 0.000 0.378 78 c C -0.893 173.206 174.090 0.015 0.000 1.244 78 c CA -3.210 53.136 56.329 0.029 0.000 1.978 78 c CB 2.524 45.048 42.510 0.023 0.000 2.252 78 c HN 0.280 8.551 8.230 0.068 0.000 0.526 79 C N 0.610 119.913 119.300 0.005 0.000 2.291 79 C HA 0.296 4.754 4.460 -0.005 0.000 0.322 79 C C -1.115 173.867 174.990 -0.013 0.000 1.205 79 C CA -1.285 57.731 59.018 -0.004 0.000 1.495 79 C CB -0.091 27.647 27.740 -0.002 0.000 2.127 79 C HN 0.326 8.558 8.230 0.004 0.000 0.452 80 E N 4.878 125.063 120.200 -0.024 0.000 2.405 80 E HA -0.045 4.285 4.350 -0.033 0.000 0.283 80 E C -2.294 174.270 176.600 -0.059 0.000 1.140 80 E CA -0.283 56.096 56.400 -0.036 0.000 0.904 80 E CB 2.234 31.915 29.700 -0.031 0.000 1.209 80 E HN 0.160 8.505 8.360 -0.025 0.000 0.428 81 D N 3.261 123.616 120.400 -0.075 0.000 2.455 81 D HA -0.066 4.612 4.640 -0.132 -0.117 0.241 81 D C 0.399 176.601 176.300 -0.164 0.000 1.138 81 D CA 2.011 55.936 54.000 -0.124 0.000 0.877 81 D CB 0.226 40.953 40.800 -0.123 0.000 1.187 81 D HN 0.296 8.629 8.370 -0.062 0.000 0.451 82 L N -3.156 117.896 121.223 -0.285 0.000 4.429 82 L HA -0.429 3.459 4.340 -0.753 0.000 0.422 82 L C -0.416 176.408 176.870 -0.077 0.000 1.149 82 L CA 0.430 55.032 54.840 -0.397 0.000 0.972 82 L CB -3.896 37.939 42.059 -0.373 0.000 2.059 82 L HN 0.750 8.676 8.230 -0.316 0.114 0.870 83 c N -2.600 115.960 118.600 -0.066 0.000 2.419 83 c HA -0.216 4.464 4.570 -0.038 -0.133 0.283 83 c C 0.579 174.645 174.090 -0.040 0.000 1.373 83 c CA 0.768 57.075 56.329 -0.036 0.000 1.781 83 c CB -0.180 42.315 42.510 -0.026 0.000 1.886 83 c HN -0.396 7.698 8.230 -0.093 0.080 0.520 84 N N 0.868 119.579 118.700 0.017 0.000 2.605 84 N HA -0.216 4.537 4.740 0.022 0.000 0.282 84 N C -1.599 173.754 175.510 -0.262 0.000 1.206 84 N CA 0.153 53.222 53.050 0.031 0.000 1.074 84 N CB -2.179 36.444 38.487 0.226 0.000 1.434 84 N HN 0.066 8.395 8.380 0.039 0.074 0.506 85 R N -0.866 119.193 120.500 -0.736 0.000 2.728 85 R HA 0.257 3.845 4.340 -1.252 0.000 0.274 85 R C -2.466 173.321 176.300 -0.855 0.000 1.032 85 R CA -0.338 55.223 56.100 -0.897 0.000 0.866 85 R CB 2.449 32.584 30.300 -0.274 0.000 1.263 85 R HN -0.114 7.803 8.270 -0.504 0.050 0.475 86 S N -1.640 113.721 115.700 -0.564 0.000 4.428 86 S HA 0.103 4.469 4.470 -0.175 0.000 0.199 86 S C 0.849 175.402 174.600 -0.079 0.000 1.156 86 S CA 1.333 59.407 58.200 -0.209 0.000 1.134 86 S CB 1.931 65.121 63.200 -0.017 0.000 1.531 86 S HN 0.506 8.475 8.310 -0.570 0.000 0.551 87 E N 2.359 122.544 120.200 -0.025 0.000 2.301 87 E HA 0.032 4.384 4.350 0.004 0.000 0.195 87 E C -0.021 176.566 176.600 -0.021 0.000 1.171 87 E CA -0.419 55.983 56.400 0.004 0.000 1.142 87 E CB -2.393 27.334 29.700 0.046 0.000 1.218 87 E HN 0.139 8.502 8.360 0.005 0.000 0.448 88 Q N 0.000 119.770 119.800 -0.050 0.000 0.000 88 Q HA 0.000 4.312 4.340 -0.046 0.000 0.000 88 Q CA 0.000 55.775 55.803 -0.047 0.000 0.000 88 Q CB 0.000 28.703 28.738 -0.059 0.000 0.000 88 Q HN 0.000 8.133 8.270 -0.061 0.100 0.000