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 1n65_1_A DATA FIRST_RESID 1 DATA SEQUENCE KSPEELKGIF EKYAAKEGDP NQLSKEELKL LLQTEFPSLL KGMSTLDELF DATA SEQUENCE EELDKNGDGE VSFEEFQVLV KKISQ 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 K HA 0.000 4.308 4.320 -0.020 0.000 0.000 1 K C 0.000 176.609 176.600 0.015 0.000 0.000 1 K CA 0.000 56.278 56.287 -0.015 0.000 0.000 1 K CB 0.000 32.495 32.500 -0.008 0.000 0.000 2 S N 2.294 118.005 115.700 0.018 0.000 2.645 2 S HA 0.369 4.858 4.470 0.032 0.000 0.266 2 S C -0.666 173.960 174.600 0.042 0.000 1.258 2 S CA -0.801 57.417 58.200 0.030 0.000 0.990 2 S CB 1.153 64.369 63.200 0.027 0.000 0.967 2 S HN 0.034 8.351 8.310 0.012 0.000 0.556 3 P HA -0.000 4.461 4.420 0.069 0.000 0.218 3 P C 1.195 178.538 177.300 0.072 0.000 1.152 3 P CA 1.893 65.029 63.100 0.060 0.000 0.826 3 P CB 0.237 31.968 31.700 0.051 0.000 0.790 4 E N -0.351 119.883 120.200 0.058 0.000 2.038 4 E HA -0.286 4.103 4.350 0.065 0.000 0.195 4 E C 2.370 179.012 176.600 0.070 0.000 1.000 4 E CA 3.663 60.098 56.400 0.059 0.000 0.803 4 E CB -0.650 29.076 29.700 0.043 0.000 0.750 4 E HN 0.491 8.879 8.360 0.047 0.000 0.448 5 E N -0.900 119.336 120.200 0.059 0.000 2.031 5 E HA -0.270 4.117 4.350 0.061 0.000 0.193 5 E C 2.444 179.093 176.600 0.082 0.000 0.994 5 E CA 2.911 59.346 56.400 0.059 0.000 0.800 5 E CB -0.397 29.325 29.700 0.036 0.000 0.752 5 E HN 0.119 8.507 8.360 0.048 0.000 0.447 6 L N -0.302 120.969 121.223 0.081 0.000 1.997 6 L HA -0.493 3.895 4.340 0.080 0.000 0.216 6 L C 2.036 179.024 176.870 0.198 0.000 1.074 6 L CA 3.522 58.429 54.840 0.112 0.000 0.763 6 L CB -0.231 41.892 42.059 0.106 0.000 0.890 6 L HN -0.353 7.915 8.230 0.064 0.000 0.434 7 K N -1.262 119.255 120.400 0.195 0.000 2.000 7 K HA -0.454 4.081 4.320 0.358 0.000 0.218 7 K C 2.374 179.139 176.600 0.275 0.000 1.053 7 K CA 3.812 60.254 56.287 0.258 0.000 0.946 7 K CB -0.297 32.312 32.500 0.181 0.000 0.723 7 K HN 0.393 8.618 8.250 0.148 0.114 0.446 8 G N -2.189 106.719 108.800 0.180 0.000 2.442 8 G HA2 -0.294 3.760 3.960 0.156 0.000 0.219 8 G HA3 -0.294 3.736 3.960 0.116 0.000 0.219 8 G C 1.427 176.444 174.900 0.194 0.000 1.141 8 G CA 2.009 47.206 45.100 0.161 0.000 0.763 8 G HN -0.110 8.262 8.290 0.137 0.000 0.554 9 I N 3.019 123.698 120.570 0.182 0.000 2.118 9 I HA -0.579 3.702 4.170 0.184 0.000 0.241 9 I C 1.387 177.612 176.117 0.181 0.000 1.070 9 I CA 4.122 65.517 61.300 0.157 0.000 1.327 9 I CB 0.011 38.048 38.000 0.061 0.000 1.034 9 I HN 0.626 8.718 8.210 0.160 0.214 0.405 10 F N 0.326 120.307 119.950 0.052 0.000 2.065 10 F HA -0.576 3.862 4.527 -0.149 0.000 0.298 10 F C 1.592 177.451 175.800 0.099 0.000 1.112 10 F CA 3.902 61.915 58.000 0.022 0.000 1.212 10 F CB -0.146 38.961 39.000 0.178 0.000 0.975 10 F HN 0.288 8.823 8.300 0.392 0.000 0.476 11 E N 0.705 121.106 120.200 0.334 0.000 2.031 11 E HA -0.463 3.862 4.350 -0.041 0.000 0.193 11 E C 2.277 178.899 176.600 0.036 0.000 0.994 11 E CA 3.168 59.649 56.400 0.135 0.000 0.800 11 E CB -0.210 29.621 29.700 0.220 0.000 0.752 11 E HN -0.528 8.174 8.360 0.571 0.000 0.447 12 K N -2.492 117.982 120.400 0.124 0.000 2.242 12 K HA -0.308 4.038 4.320 0.043 0.000 0.206 12 K C 2.553 179.186 176.600 0.056 0.000 1.045 12 K CA 2.954 59.304 56.287 0.104 0.000 0.930 12 K CB -0.138 32.458 32.500 0.160 0.000 0.726 12 K HN 0.482 8.718 8.250 0.172 0.117 0.462 13 Y N -3.230 116.977 120.300 -0.155 0.000 2.396 13 Y HA -0.050 4.419 4.550 -0.136 0.000 0.292 13 Y C 1.142 176.883 175.900 -0.266 0.000 1.128 13 Y CA 2.448 60.429 58.100 -0.197 0.000 1.194 13 Y CB 0.945 39.267 38.460 -0.229 0.000 1.124 13 Y HN -0.651 7.605 8.280 0.234 0.165 0.543 14 A N -0.329 122.336 122.820 -0.260 0.000 2.019 14 A HA -0.103 4.125 4.320 -0.298 -0.087 0.219 14 A C 1.359 178.854 177.584 -0.148 0.000 1.164 14 A CA 2.158 53.996 52.037 -0.332 0.000 0.644 14 A CB -0.479 18.138 19.000 -0.638 0.000 0.805 14 A HN 0.334 8.069 8.150 -0.360 0.199 0.449 15 A N -3.143 119.615 122.820 -0.103 0.000 1.930 15 A HA -0.198 4.095 4.320 -0.045 0.000 0.217 15 A C 0.807 178.349 177.584 -0.069 0.000 1.175 15 A CA 1.934 53.934 52.037 -0.061 0.000 0.627 15 A CB -0.189 18.787 19.000 -0.040 0.000 0.815 15 A HN 0.391 8.351 8.150 -0.097 0.132 0.443 16 K N -1.857 118.485 120.400 -0.097 0.000 1.987 16 K HA -0.281 3.983 4.320 -0.092 0.000 0.216 16 K C 0.908 177.465 176.600 -0.073 0.000 1.051 16 K CA 2.433 58.659 56.287 -0.102 0.000 0.942 16 K CB 0.165 32.572 32.500 -0.154 0.000 0.722 16 K HN -0.542 7.528 8.250 -0.115 0.110 0.444 17 E N -1.564 118.593 120.200 -0.071 0.000 2.156 17 E HA 0.035 4.363 4.350 -0.036 0.000 0.279 17 E C -0.406 176.174 176.600 -0.032 0.000 0.965 17 E CA -0.744 55.630 56.400 -0.043 0.000 0.789 17 E CB 1.291 30.971 29.700 -0.033 0.000 1.098 17 E HN -0.883 7.425 8.360 -0.087 0.000 0.397 18 G N 3.887 112.679 108.800 -0.014 0.000 2.801 18 G HA2 -0.491 3.471 3.960 0.004 0.000 0.244 18 G HA3 -0.491 3.475 3.960 0.009 0.000 0.244 18 G C -1.402 173.494 174.900 -0.007 0.000 1.385 18 G CA -0.562 44.537 45.100 -0.001 0.000 0.894 18 G HN 0.163 8.446 8.290 -0.012 0.000 0.562 19 D N -0.493 119.913 120.400 0.010 0.000 2.278 19 D HA -0.083 4.561 4.640 0.007 0.000 0.234 19 D C 0.593 176.899 176.300 0.010 0.000 1.344 19 D CA 0.084 54.093 54.000 0.015 0.000 0.892 19 D CB -0.130 40.691 40.800 0.034 0.000 1.204 19 D HN -0.043 8.338 8.370 0.018 0.000 0.489 20 P HA 0.027 4.336 4.420 -0.016 0.101 0.237 20 P C -1.150 176.237 177.300 0.145 0.000 1.178 20 P CA 1.599 64.721 63.100 0.036 0.000 0.766 20 P CB 0.619 32.343 31.700 0.041 0.000 0.876 21 N N -3.498 115.301 118.700 0.166 0.000 2.214 21 N HA 0.141 5.230 4.740 0.582 0.000 0.214 21 N C -1.350 174.333 175.510 0.288 0.000 1.132 21 N CA -0.561 52.681 53.050 0.321 0.000 0.856 21 N CB 0.284 38.892 38.487 0.202 0.000 1.020 21 N HN 0.181 8.562 8.380 0.104 0.060 0.509 22 Q N -0.273 119.603 119.800 0.128 0.000 2.333 22 Q HA 0.477 5.062 4.340 0.141 -0.160 0.267 22 Q C -2.122 173.864 176.000 -0.023 0.000 1.012 22 Q CA -0.885 54.967 55.803 0.081 0.000 0.824 22 Q CB 3.382 32.154 28.738 0.055 0.000 1.290 22 Q HN -0.491 7.638 8.270 0.058 0.176 0.449 23 L N 1.155 122.385 121.223 0.012 0.000 2.304 23 L HA 0.401 4.651 4.340 -0.150 0.000 0.268 23 L C -1.004 175.918 176.870 0.087 0.000 1.010 23 L CA -1.824 52.987 54.840 -0.049 0.000 0.813 23 L CB 3.875 45.871 42.059 -0.105 0.000 1.315 23 L HN 1.095 9.211 8.230 0.088 0.167 0.445 24 S N -2.184 113.563 115.700 0.079 0.000 2.569 24 S HA 0.353 5.215 4.470 0.356 -0.178 0.280 24 S C 0.244 174.834 174.600 -0.018 0.000 1.111 24 S CA -1.370 56.915 58.200 0.141 0.000 0.887 24 S CB 3.635 66.862 63.200 0.043 0.000 1.095 24 S HN -0.057 8.253 8.310 0.001 0.000 0.476 25 K N 4.307 124.459 120.400 -0.414 0.000 2.015 25 K HA -0.483 3.387 4.320 -0.750 0.000 0.216 25 K C 1.572 177.960 176.600 -0.354 0.000 1.052 25 K CA 5.133 60.881 56.287 -0.898 0.000 0.937 25 K CB -0.207 31.203 32.500 -1.816 0.000 0.719 25 K HN 0.775 8.766 8.250 -0.433 0.000 0.446 26 E N -2.450 117.593 120.200 -0.262 0.000 2.130 26 E HA -0.330 3.939 4.350 -0.136 0.000 0.196 26 E C 2.911 179.469 176.600 -0.070 0.000 0.998 26 E CA 3.283 59.602 56.400 -0.136 0.000 0.806 26 E CB -1.217 28.421 29.700 -0.103 0.000 0.738 26 E HN 0.401 8.592 8.360 -0.280 0.000 0.459 27 E N -0.661 119.506 120.200 -0.054 0.000 2.005 27 E HA -0.253 4.115 4.350 0.030 0.000 0.191 27 E C 2.615 179.252 176.600 0.063 0.000 0.987 27 E CA 2.635 59.047 56.400 0.019 0.000 0.814 27 E CB -0.090 29.610 29.700 -0.001 0.000 0.772 27 E HN -0.297 7.903 8.360 -0.077 0.114 0.453 28 L N 0.209 121.430 121.223 -0.003 0.000 2.034 28 L HA -0.413 3.893 4.340 -0.057 0.000 0.217 28 L C 1.664 178.547 176.870 0.022 0.000 1.077 28 L CA 2.624 57.461 54.840 -0.005 0.000 0.769 28 L CB -0.543 41.541 42.059 0.041 0.000 0.890 28 L HN 0.581 8.682 8.230 -0.022 0.116 0.435 29 K N -1.166 119.233 120.400 -0.001 0.000 2.032 29 K HA -0.437 3.890 4.320 0.013 0.000 0.218 29 K C 2.378 179.003 176.600 0.042 0.000 1.054 29 K CA 3.619 59.909 56.287 0.006 0.000 0.941 29 K CB -0.363 32.117 32.500 -0.034 0.000 0.720 29 K HN 0.129 8.248 8.250 -0.047 0.103 0.449 30 L N -2.220 119.050 121.223 0.079 0.000 1.971 30 L HA -0.423 3.976 4.340 0.098 0.000 0.215 30 L C 2.075 179.018 176.870 0.121 0.000 1.072 30 L CA 2.670 57.600 54.840 0.149 0.000 0.758 30 L CB -0.546 41.663 42.059 0.251 0.000 0.889 30 L HN -0.540 7.733 8.230 0.073 0.000 0.433 31 L N -1.118 120.124 121.223 0.032 0.000 1.951 31 L HA -0.470 3.585 4.340 -0.476 0.000 0.222 31 L C 2.152 178.988 176.870 -0.056 0.000 1.078 31 L CA 3.720 58.408 54.840 -0.252 0.000 0.778 31 L CB -0.106 41.712 42.059 -0.402 0.000 0.893 31 L HN -0.553 7.739 8.230 0.104 0.000 0.436 32 L N -5.479 115.766 121.223 0.036 0.000 2.263 32 L HA -0.480 3.957 4.340 0.162 0.000 0.216 32 L C 2.162 179.079 176.870 0.078 0.000 1.111 32 L CA 2.669 57.572 54.840 0.105 0.000 0.773 32 L CB -1.054 41.078 42.059 0.120 0.000 0.906 32 L HN 0.531 8.676 8.230 0.039 0.109 0.439 33 Q N -2.329 117.500 119.800 0.048 0.000 1.994 33 Q HA -0.257 4.112 4.340 0.048 0.000 0.198 33 Q C 1.831 177.846 176.000 0.024 0.000 0.976 33 Q CA 2.641 58.469 55.803 0.043 0.000 0.828 33 Q CB 0.018 28.784 28.738 0.046 0.000 0.894 33 Q HN -0.115 8.054 8.270 0.042 0.126 0.432 34 T N -1.551 113.006 114.554 0.004 0.000 2.866 34 T HA -0.085 4.253 4.350 -0.019 0.000 0.250 34 T C 1.567 176.200 174.700 -0.113 0.000 1.033 34 T CA 2.772 64.853 62.100 -0.030 0.000 1.145 34 T CB 0.646 69.515 68.868 0.001 0.000 0.866 34 T HN -0.119 8.127 8.240 0.011 0.000 0.434 35 E N 2.401 122.512 120.200 -0.148 0.000 2.026 35 E HA -0.321 3.818 4.350 -0.351 0.000 0.206 35 E C -0.237 176.070 176.600 -0.488 0.000 1.028 35 E CA 2.876 59.105 56.400 -0.284 0.000 0.845 35 E CB 0.399 30.021 29.700 -0.129 0.000 0.772 35 E HN 0.347 8.536 8.360 -0.126 0.096 0.462 36 F N -5.498 114.461 119.950 0.016 0.000 3.228 36 F HA 0.317 4.851 4.527 0.012 0.000 0.385 36 F C -2.451 173.360 175.800 0.018 0.000 1.247 36 F CA -2.870 55.139 58.000 0.016 0.000 1.211 36 F CB 1.608 40.618 39.000 0.017 0.000 1.719 36 F HN -0.789 7.481 8.300 0.108 0.096 0.630 37 P HA 0.153 4.776 4.420 0.100 -0.143 0.233 37 P C 0.923 178.286 177.300 0.105 0.000 1.167 37 P CA 0.717 63.883 63.100 0.111 0.000 0.770 37 P CB 0.691 32.433 31.700 0.070 0.000 0.837 38 S N -1.377 114.406 115.700 0.137 0.000 2.414 38 S HA -0.137 4.370 4.470 0.062 0.000 0.227 38 S C 1.372 176.000 174.600 0.046 0.000 1.022 38 S CA 2.850 61.100 58.200 0.083 0.000 0.958 38 S CB -0.206 63.043 63.200 0.083 0.000 0.797 38 S HN -0.007 8.389 8.310 0.214 0.042 0.493 39 L N 0.283 121.542 121.223 0.059 0.000 2.275 39 L HA -0.224 4.093 4.340 -0.037 0.000 0.215 39 L C 1.239 178.130 176.870 0.035 0.000 1.119 39 L CA 2.772 57.619 54.840 0.012 0.000 0.790 39 L CB -0.264 41.798 42.059 0.005 0.000 0.919 39 L HN -0.712 7.499 8.230 0.134 0.100 0.443 40 L N -4.804 116.454 121.223 0.058 0.000 2.072 40 L HA -0.281 4.090 4.340 0.052 0.000 0.205 40 L C 2.167 179.057 176.870 0.033 0.000 1.079 40 L CA 2.451 57.321 54.840 0.050 0.000 0.752 40 L CB -0.072 42.020 42.059 0.055 0.000 0.906 40 L HN -0.954 7.168 8.230 0.076 0.154 0.436 41 K N -1.547 118.871 120.400 0.030 0.000 2.211 41 K HA -0.232 4.100 4.320 0.020 0.000 0.203 41 K C 1.625 178.232 176.600 0.012 0.000 1.050 41 K CA 1.368 57.667 56.287 0.020 0.000 0.945 41 K CB -0.583 31.930 32.500 0.020 0.000 0.732 41 K HN -0.871 7.318 8.250 0.037 0.083 0.451 42 G N 0.334 109.138 108.800 0.007 0.000 2.855 42 G HA2 -0.245 3.710 3.960 -0.009 0.000 0.248 42 G HA3 -0.245 3.707 3.960 -0.013 0.000 0.248 42 G C -0.258 174.642 174.900 0.001 0.000 1.243 42 G CA -0.362 44.735 45.100 -0.004 0.000 0.881 42 G HN -0.638 7.531 8.290 0.010 0.127 0.598 43 M N -2.561 117.036 119.600 -0.004 0.000 2.539 43 M HA -0.219 4.262 4.480 0.003 0.000 0.261 43 M C 0.109 176.413 176.300 0.006 0.000 1.069 43 M CA 2.000 57.300 55.300 0.000 0.000 1.081 43 M CB 0.280 32.877 32.600 -0.005 0.000 1.412 43 M HN 0.090 8.373 8.290 -0.011 0.000 0.482 44 S N -0.563 115.142 115.700 0.008 0.000 2.466 44 S HA 0.157 4.937 4.470 0.021 -0.297 0.313 44 S C -0.694 173.925 174.600 0.032 0.000 1.078 44 S CA -1.152 57.060 58.200 0.019 0.000 1.115 44 S CB -0.423 62.786 63.200 0.015 0.000 1.006 44 S HN -0.231 8.018 8.310 0.002 0.062 0.487 45 T N 1.655 116.231 114.554 0.036 0.000 2.788 45 T HA 0.077 4.449 4.350 0.037 0.000 0.287 45 T C 1.347 176.082 174.700 0.059 0.000 1.007 45 T CA -1.561 60.564 62.100 0.041 0.000 1.005 45 T CB 1.599 70.487 68.868 0.034 0.000 1.012 45 T HN -0.515 7.745 8.240 0.033 0.000 0.530 46 L N 1.924 123.178 121.223 0.052 0.000 1.951 46 L HA -0.493 3.890 4.340 0.071 0.000 0.222 46 L C 1.758 178.689 176.870 0.102 0.000 1.078 46 L CA 5.480 60.354 54.840 0.057 0.000 0.778 46 L CB -0.083 41.982 42.059 0.011 0.000 0.893 46 L HN 0.543 8.796 8.230 0.038 0.000 0.436 47 D N -3.151 117.303 120.400 0.089 0.000 2.133 47 D HA -0.399 4.363 4.640 0.205 0.000 0.192 47 D C 2.460 178.852 176.300 0.154 0.000 1.001 47 D CA 4.002 58.087 54.000 0.143 0.000 0.844 47 D CB -0.375 40.482 40.800 0.096 0.000 0.944 47 D HN 0.207 8.611 8.370 0.056 0.000 0.447 48 E N 0.001 120.262 120.200 0.101 0.000 2.070 48 E HA -0.384 4.008 4.350 0.069 0.000 0.197 48 E C 2.465 179.124 176.600 0.097 0.000 1.004 48 E CA 3.132 59.580 56.400 0.080 0.000 0.805 48 E CB 0.056 29.787 29.700 0.053 0.000 0.744 48 E HN -0.810 7.538 8.360 0.080 0.060 0.451 49 L N 0.140 121.437 121.223 0.123 0.000 1.988 49 L HA -0.348 4.056 4.340 0.107 0.000 0.207 49 L C 1.756 178.750 176.870 0.208 0.000 1.071 49 L CA 3.834 58.763 54.840 0.147 0.000 0.744 49 L CB -0.093 42.059 42.059 0.155 0.000 0.893 49 L HN 0.511 8.613 8.230 0.117 0.198 0.433 50 F N -0.305 119.680 119.950 0.057 0.000 2.087 50 F HA -0.573 3.994 4.527 0.066 0.000 0.299 50 F C 2.273 178.100 175.800 0.046 0.000 1.100 50 F CA 3.367 61.399 58.000 0.054 0.000 1.226 50 F CB -0.289 38.735 39.000 0.041 0.000 0.983 50 F HN 0.612 9.016 8.300 0.353 0.108 0.479 51 E N -1.383 118.871 120.200 0.091 0.000 2.028 51 E HA -0.433 3.841 4.350 -0.127 0.000 0.191 51 E C 1.435 178.022 176.600 -0.022 0.000 0.988 51 E CA 2.852 59.240 56.400 -0.020 0.000 0.799 51 E CB 0.127 29.849 29.700 0.036 0.000 0.755 51 E HN 0.392 8.751 8.360 0.200 0.121 0.447 52 E N -1.054 119.160 120.200 0.024 0.000 2.023 52 E HA -0.291 4.062 4.350 0.005 0.000 0.196 52 E C 2.344 178.949 176.600 0.009 0.000 1.003 52 E CA 2.600 59.010 56.400 0.016 0.000 0.809 52 E CB 0.032 29.749 29.700 0.029 0.000 0.755 52 E HN -0.149 8.110 8.360 0.056 0.134 0.449 53 L N -3.148 118.096 121.223 0.036 0.000 1.970 53 L HA -0.301 4.067 4.340 0.045 0.000 0.212 53 L C 0.832 177.699 176.870 -0.005 0.000 1.071 53 L CA 2.563 57.432 54.840 0.049 0.000 0.751 53 L CB 0.602 42.743 42.059 0.136 0.000 0.889 53 L HN 0.489 8.631 8.230 0.068 0.129 0.432 54 D N -2.277 118.072 120.400 -0.085 0.000 2.380 54 D HA -0.218 4.492 4.640 -0.109 -0.136 0.270 54 D C -0.210 176.032 176.300 -0.097 0.000 1.363 54 D CA 1.074 54.982 54.000 -0.154 0.000 1.057 54 D CB -0.386 40.190 40.800 -0.374 0.000 1.096 54 D HN -0.268 7.917 8.370 -0.115 0.116 0.524 55 K N 6.683 127.053 120.400 -0.051 0.000 3.045 55 K HA 0.162 4.458 4.320 -0.041 0.000 0.214 55 K C -1.627 174.956 176.600 -0.029 0.000 1.213 55 K CA -0.526 55.741 56.287 -0.034 0.000 1.111 55 K CB -0.777 31.712 32.500 -0.018 0.000 1.454 55 K HN 0.283 9.067 8.250 -0.033 -0.554 0.498 56 N N -1.332 117.343 118.700 -0.041 0.000 3.243 56 N HA 0.025 4.753 4.740 -0.020 0.000 0.280 56 N C -1.146 174.342 175.510 -0.036 0.000 1.545 56 N CA -0.976 52.056 53.050 -0.030 0.000 0.854 56 N CB 0.830 39.304 38.487 -0.021 0.000 1.612 56 N HN -0.779 7.512 8.380 -0.063 0.052 0.577 57 G N -2.779 106.006 108.800 -0.024 0.000 3.628 57 G HA2 0.187 4.131 3.960 -0.027 0.000 0.328 57 G HA3 0.187 4.138 3.960 -0.014 0.000 0.328 57 G C -1.332 173.557 174.900 -0.019 0.000 1.200 57 G CA 0.111 45.198 45.100 -0.021 0.000 1.364 57 G HN 0.398 8.679 8.290 -0.016 0.000 0.503 58 D N 1.164 121.546 120.400 -0.030 0.000 1.948 58 D HA -0.065 4.569 4.640 -0.010 0.000 0.376 58 D C 0.260 176.540 176.300 -0.033 0.000 1.209 58 D CA -0.149 53.839 54.000 -0.021 0.000 1.207 58 D CB 0.984 41.776 40.800 -0.013 0.000 1.980 58 D HN -0.483 7.859 8.370 -0.048 0.000 0.471 59 G N 1.324 110.076 108.800 -0.080 0.000 2.943 59 G HA2 -0.384 3.680 3.960 -0.266 0.000 0.250 59 G HA3 -0.384 3.530 3.960 -0.076 0.000 0.250 59 G C -2.035 172.787 174.900 -0.129 0.000 0.996 59 G CA 0.132 45.144 45.100 -0.146 0.000 1.248 59 G HN -0.437 8.130 8.290 -0.091 -0.332 0.589 60 E N 1.280 121.359 120.200 -0.202 0.000 2.472 60 E HA 0.078 4.433 4.350 0.008 0.000 0.290 60 E C -2.076 174.491 176.600 -0.054 0.000 1.059 60 E CA -0.571 55.791 56.400 -0.064 0.000 0.861 60 E CB 3.013 32.730 29.700 0.029 0.000 1.213 60 E HN 0.224 8.876 8.360 -0.253 -0.444 0.425 61 V N 2.850 122.799 119.914 0.058 0.000 3.109 61 V HA 0.298 4.457 4.120 0.064 0.000 0.317 61 V C -0.537 175.651 176.094 0.156 0.000 1.074 61 V CA -1.699 60.667 62.300 0.110 0.000 1.033 61 V CB 2.262 34.202 31.823 0.193 0.000 1.111 61 V HN -0.120 8.166 8.190 0.159 0.000 0.458 62 S N 0.809 116.649 115.700 0.234 0.000 2.596 62 S HA 0.343 5.123 4.470 0.349 -0.101 0.270 62 S C 0.146 175.037 174.600 0.485 0.000 1.155 62 S CA -1.512 56.889 58.200 0.334 0.000 0.827 62 S CB 2.076 65.418 63.200 0.237 0.000 1.130 62 S HN -0.058 8.398 8.310 0.243 0.000 0.467 63 F N 3.611 123.826 119.950 0.442 0.000 2.087 63 F HA -0.460 3.935 4.527 -0.220 0.000 0.299 63 F C 0.924 176.765 175.800 0.068 0.000 1.100 63 F CA 5.146 63.152 58.000 0.009 0.000 1.226 63 F CB 0.447 39.302 39.000 -0.242 0.000 0.983 63 F HN 0.141 8.841 8.300 0.828 0.096 0.479 64 E N -2.752 117.592 120.200 0.240 0.000 2.005 64 E HA -0.465 3.918 4.350 0.056 0.000 0.198 64 E C 2.088 178.704 176.600 0.028 0.000 1.010 64 E CA 3.920 60.382 56.400 0.104 0.000 0.825 64 E CB -0.590 29.191 29.700 0.135 0.000 0.769 64 E HN 0.376 8.948 8.360 0.348 -0.003 0.456 65 E N -1.969 118.287 120.200 0.093 0.000 2.267 65 E HA -0.298 4.070 4.350 0.030 0.000 0.197 65 E C 2.086 178.744 176.600 0.097 0.000 0.998 65 E CA 2.109 58.554 56.400 0.075 0.000 0.830 65 E CB -0.075 29.678 29.700 0.088 0.000 0.751 65 E HN -0.396 8.044 8.360 0.133 0.000 0.491 66 F N 0.111 120.036 119.950 -0.042 0.000 2.187 66 F HA -0.102 4.428 4.527 0.004 0.000 0.295 66 F C 1.247 176.927 175.800 -0.199 0.000 1.091 66 F CA 1.975 59.939 58.000 -0.060 0.000 1.308 66 F CB 0.853 39.872 39.000 0.033 0.000 1.030 66 F HN 0.208 8.420 8.300 0.257 0.242 0.487 67 Q N -1.121 118.406 119.800 -0.456 0.000 2.268 67 Q HA -0.420 3.443 4.340 -0.796 0.000 0.210 67 Q C 1.855 177.612 176.000 -0.406 0.000 0.988 67 Q CA 3.811 59.264 55.803 -0.584 0.000 0.883 67 Q CB -0.786 27.653 28.738 -0.499 0.000 0.911 67 Q HN 0.773 8.639 8.270 -0.335 0.203 0.430 68 V N -0.868 118.881 119.914 -0.275 0.000 2.490 68 V HA -0.347 3.673 4.120 -0.167 0.000 0.250 68 V C 2.257 178.213 176.094 -0.229 0.000 1.061 68 V CA 3.473 65.658 62.300 -0.191 0.000 1.064 68 V CB -0.673 31.087 31.823 -0.107 0.000 0.670 68 V HN -0.655 7.372 8.190 -0.213 0.036 0.461 69 L N -0.765 120.261 121.223 -0.330 0.000 2.127 69 L HA -0.282 3.933 4.340 -0.208 0.000 0.203 69 L C 1.475 178.114 176.870 -0.385 0.000 1.080 69 L CA 3.066 57.712 54.840 -0.323 0.000 0.768 69 L CB 0.171 42.053 42.059 -0.295 0.000 0.924 69 L HN 0.484 8.322 8.230 -0.413 0.144 0.444 70 V N 0.695 120.267 119.914 -0.571 0.000 2.287 70 V HA -0.650 3.257 4.120 -0.354 0.000 0.248 70 V C 1.780 177.713 176.094 -0.268 0.000 1.053 70 V CA 4.969 67.010 62.300 -0.431 0.000 1.027 70 V CB -0.818 30.697 31.823 -0.514 0.000 0.646 70 V HN -0.467 7.168 8.190 -0.807 0.070 0.447 71 K N -0.730 119.519 120.400 -0.253 0.000 2.074 71 K HA -0.399 3.832 4.320 -0.147 0.000 0.209 71 K C 2.347 178.855 176.600 -0.154 0.000 1.048 71 K CA 3.876 60.059 56.287 -0.172 0.000 0.926 71 K CB -0.269 32.141 32.500 -0.151 0.000 0.713 71 K HN 0.464 8.428 8.250 -0.298 0.107 0.444 72 K N -2.522 117.775 120.400 -0.171 0.000 2.217 72 K HA -0.194 4.052 4.320 -0.125 0.000 0.202 72 K C 2.165 178.656 176.600 -0.181 0.000 1.051 72 K CA 2.180 58.376 56.287 -0.152 0.000 0.952 72 K CB -0.369 32.047 32.500 -0.139 0.000 0.736 72 K HN -0.790 7.257 8.250 -0.196 0.086 0.453 73 I N 0.058 120.494 120.570 -0.223 0.000 2.233 73 I HA -0.343 3.613 4.170 -0.357 0.000 0.243 73 I C 1.794 177.779 176.117 -0.221 0.000 1.093 73 I CA 2.886 64.007 61.300 -0.298 0.000 1.380 73 I CB 0.216 38.014 38.000 -0.337 0.000 1.067 73 I HN 0.073 7.891 8.210 -0.230 0.254 0.413 74 S N -0.425 115.189 115.700 -0.144 0.000 2.345 74 S HA -0.120 4.311 4.470 -0.065 0.000 0.219 74 S C 0.924 175.474 174.600 -0.083 0.000 1.031 74 S CA 2.257 60.405 58.200 -0.086 0.000 0.984 74 S CB 0.536 63.699 63.200 -0.061 0.000 0.874 74 S HN 0.160 8.268 8.310 -0.149 0.113 0.451 75 Q N 0.000 119.746 119.800 -0.090 0.000 2.315 75 Q HA 0.000 4.304 4.340 -0.060 0.000 0.214 75 Q CA 0.000 55.758 55.803 -0.075 0.000 1.022 75 Q CB 0.000 28.695 28.738 -0.073 0.000 1.108 75 Q HN 0.000 8.091 8.270 -0.103 0.117 0.481