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 2pcf_1_A DATA FIRST_RESID 1 DATA SEQUENCE VEVLLGGGDG SLAFLPGDFS VASGEEIVFK NNAGFPHNVV FDEDEIPSGV DATA SEQUENCE DAAKISMSEE DLLNAPGETY KVTLTEKGTY KFYCSPHQGA GMVGKVTVN 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 V HA 0.000 3.584 4.120 -0.893 0.000 0.244 1 V C 0.000 175.744 176.094 -0.583 0.000 1.182 1 V CA 0.000 61.955 62.300 -0.575 0.000 1.235 1 V CB 0.000 31.550 31.823 -0.456 0.000 1.184 2 E N 0.690 120.703 120.200 -0.311 0.000 2.159 2 E HA 0.055 4.228 4.350 -0.296 0.000 0.272 2 E C -1.113 175.389 176.600 -0.163 0.000 1.138 2 E CA 0.299 56.557 56.400 -0.237 0.000 0.915 2 E CB -0.142 29.478 29.700 -0.133 0.000 1.028 2 E HN -0.218 8.011 8.360 -0.218 0.000 0.423 3 V N 5.897 125.710 119.914 -0.168 0.000 2.394 3 V HA 0.115 4.432 4.120 0.122 -0.124 0.282 3 V C -1.302 174.857 176.094 0.108 0.000 1.031 3 V CA -1.002 61.350 62.300 0.086 0.000 0.881 3 V CB 0.995 33.037 31.823 0.365 0.000 0.982 3 V HN -0.133 7.871 8.190 -0.311 0.000 0.451 4 L N 6.823 128.096 121.223 0.084 0.000 2.295 4 L HA 0.483 5.019 4.340 0.038 -0.173 0.281 4 L C -0.297 176.541 176.870 -0.053 0.000 1.018 4 L CA -1.371 53.485 54.840 0.027 0.000 0.841 4 L CB 0.441 42.509 42.059 0.015 0.000 1.218 4 L HN 0.297 8.481 8.230 0.096 0.103 0.424 5 L N 3.785 124.915 121.223 -0.155 0.000 2.456 5 L HA -0.027 3.959 4.340 -0.591 0.000 0.272 5 L C 0.570 177.224 176.870 -0.359 0.000 1.189 5 L CA 0.600 55.143 54.840 -0.495 0.000 0.846 5 L CB 0.108 41.699 42.059 -0.780 0.000 1.111 5 L HN 0.155 8.258 8.230 -0.063 0.089 0.475 6 G N 0.599 109.173 108.800 -0.376 0.000 2.850 6 G HA2 -0.362 3.685 3.960 -0.076 0.000 0.686 6 G HA3 -0.362 3.739 3.960 -0.029 -0.158 0.686 6 G C -0.853 174.016 174.900 -0.051 0.000 1.164 6 G CA -0.598 44.432 45.100 -0.117 0.000 0.826 6 G HN -0.236 7.770 8.290 -0.473 0.000 0.586 7 G N 0.757 109.544 108.800 -0.021 0.000 3.197 7 G HA2 -0.017 3.940 3.960 -0.005 0.000 0.167 7 G HA3 -0.017 3.942 3.960 -0.001 0.000 0.167 7 G C -0.853 174.052 174.900 0.008 0.000 1.914 7 G CA 0.388 45.486 45.100 -0.004 0.000 0.956 7 G HN -0.393 7.889 8.290 -0.015 -0.001 0.480 8 G N -2.810 105.996 108.800 0.010 0.000 3.528 8 G HA2 0.075 4.048 3.960 0.022 0.000 0.266 8 G HA3 0.075 4.044 3.960 0.015 0.000 0.266 8 G C -1.230 173.678 174.900 0.014 0.000 1.004 8 G CA 0.096 45.206 45.100 0.016 0.000 0.853 8 G HN 0.005 8.300 8.290 0.007 0.000 0.501 9 D N -2.712 117.693 120.400 0.008 0.000 2.017 9 D HA 0.069 4.712 4.640 0.006 0.000 0.336 9 D C 0.504 176.800 176.300 -0.007 0.000 1.104 9 D CA 0.249 54.250 54.000 0.003 0.000 0.965 9 D CB 2.336 43.137 40.800 0.002 0.000 1.864 9 D HN -0.052 8.322 8.370 0.006 0.000 0.538 10 G N 0.422 109.218 108.800 -0.006 0.000 4.504 10 G HA2 -0.120 3.831 3.960 -0.016 0.000 0.229 10 G HA3 -0.120 3.829 3.960 -0.019 0.000 0.229 10 G C -2.046 172.851 174.900 -0.004 0.000 3.132 10 G CA -0.157 44.936 45.100 -0.012 0.000 0.731 10 G HN -0.414 7.875 8.290 -0.002 0.000 0.253 11 S N 1.503 117.203 115.700 -0.001 0.000 2.466 11 S HA 0.226 4.690 4.470 -0.009 0.000 0.313 11 S C -0.711 173.883 174.600 -0.010 0.000 1.078 11 S CA -1.301 56.895 58.200 -0.006 0.000 1.115 11 S CB -0.049 63.148 63.200 -0.006 0.000 1.006 11 S HN -0.197 8.168 8.310 0.000 -0.055 0.487 12 L N 7.364 128.589 121.223 0.003 0.000 2.462 12 L HA -0.033 4.323 4.340 0.026 0.000 0.283 12 L C -1.222 175.636 176.870 -0.019 0.000 1.166 12 L CA 0.267 55.124 54.840 0.028 0.000 0.964 12 L CB -1.508 40.586 42.059 0.060 0.000 1.294 12 L HN 0.433 8.658 8.230 -0.008 0.000 0.449 13 A N 2.696 125.465 122.820 -0.085 0.000 2.565 13 A HA 0.172 4.546 4.320 0.090 0.000 0.298 13 A C -1.700 175.869 177.584 -0.026 0.000 1.062 13 A CA -1.120 50.922 52.037 0.008 0.000 0.723 13 A CB 3.070 22.097 19.000 0.045 0.000 1.282 13 A HN -0.363 7.682 8.150 -0.174 0.000 0.400 14 F N 0.684 120.672 119.950 0.063 0.000 2.543 14 F HA -0.129 4.477 4.527 0.132 0.000 0.375 14 F C -0.926 174.960 175.800 0.144 0.000 1.075 14 F CA 1.714 59.801 58.000 0.146 0.000 1.225 14 F CB 0.795 39.950 39.000 0.258 0.000 1.099 14 F HN 0.313 8.917 8.300 0.507 0.000 0.561 15 L N 4.128 125.505 121.223 0.258 0.000 2.388 15 L HA 0.342 4.803 4.340 0.201 0.000 0.267 15 L C -2.227 174.761 176.870 0.197 0.000 0.995 15 L CA -3.292 51.662 54.840 0.190 0.000 0.864 15 L CB 2.850 44.964 42.059 0.092 0.000 1.216 15 L HN 0.059 8.409 8.230 0.200 0.000 0.430 16 P HA 0.219 4.766 4.420 0.211 0.000 0.277 16 P C -0.376 177.176 177.300 0.420 0.000 1.271 16 P CA -0.869 62.398 63.100 0.279 0.000 0.795 16 P CB 1.745 33.602 31.700 0.262 0.000 1.101 17 G N -5.197 103.796 108.800 0.321 0.000 3.393 17 G HA2 -0.074 4.152 3.960 0.443 0.000 0.255 17 G HA3 -0.074 4.009 3.960 0.204 0.000 0.255 17 G C -1.608 173.358 174.900 0.111 0.000 1.097 17 G CA 0.011 45.280 45.100 0.281 0.000 0.780 17 G HN 0.078 8.507 8.290 0.231 0.000 0.540 18 D N -0.681 119.824 120.400 0.175 0.000 2.484 18 D HA 0.212 4.711 4.640 -0.234 0.000 0.206 18 D C -1.803 174.548 176.300 0.086 0.000 1.322 18 D CA -0.454 53.530 54.000 -0.027 0.000 0.913 18 D CB 0.872 41.646 40.800 -0.044 0.000 1.559 18 D HN -0.583 7.896 8.370 0.307 0.075 0.565 19 F N 2.065 122.092 119.950 0.129 0.000 2.640 19 F HA 0.580 5.156 4.527 0.082 0.000 0.324 19 F C -1.979 173.880 175.800 0.099 0.000 1.077 19 F CA -2.369 55.694 58.000 0.105 0.000 0.965 19 F CB 2.579 41.644 39.000 0.108 0.000 1.351 19 F HN -0.342 7.345 8.300 -1.022 0.000 0.487 20 S N 1.385 117.269 115.700 0.307 0.000 2.502 20 S HA 0.238 4.923 4.470 0.124 -0.141 0.304 20 S C -1.449 173.299 174.600 0.247 0.000 1.097 20 S CA -0.952 57.364 58.200 0.193 0.000 1.045 20 S CB 1.474 64.741 63.200 0.112 0.000 1.019 20 S HN 0.072 8.586 8.310 0.340 0.000 0.481 21 V N -0.185 119.864 119.914 0.224 0.000 3.105 21 V HA 0.468 4.669 4.120 0.135 0.000 0.311 21 V C -2.273 173.886 176.094 0.108 0.000 1.282 21 V CA -3.126 59.276 62.300 0.169 0.000 1.065 21 V CB 2.493 34.438 31.823 0.204 0.000 1.136 21 V HN -0.099 8.101 8.190 0.197 0.109 0.469 22 A N -1.499 121.365 122.820 0.073 0.000 2.524 22 A HA 0.413 4.771 4.320 0.063 0.000 0.286 22 A C -1.179 176.425 177.584 0.034 0.000 1.203 22 A CA -1.396 50.672 52.037 0.053 0.000 0.736 22 A CB 2.264 21.287 19.000 0.038 0.000 1.322 22 A HN -0.008 8.178 8.150 0.060 0.000 0.424 23 S N 1.116 116.832 115.700 0.027 0.000 2.429 23 S HA -0.225 4.399 4.470 0.005 -0.151 0.292 23 S C 1.321 175.919 174.600 -0.003 0.000 1.183 23 S CA 0.603 58.809 58.200 0.010 0.000 1.088 23 S CB -0.636 62.573 63.200 0.015 0.000 1.018 23 S HN 0.282 8.611 8.310 0.031 0.000 0.511 24 G N 7.278 116.068 108.800 -0.017 0.000 2.421 24 G HA2 -0.271 3.670 3.960 -0.031 0.000 0.188 24 G HA3 -0.271 3.678 3.960 -0.018 0.000 0.188 24 G C -0.423 174.455 174.900 -0.035 0.000 1.001 24 G CA -0.116 44.969 45.100 -0.025 0.000 0.693 24 G HN 0.187 8.463 8.290 -0.024 0.000 0.479 25 E N 1.228 121.409 120.200 -0.031 0.000 2.351 25 E HA 0.136 4.457 4.350 -0.049 0.000 0.255 25 E C -1.269 175.284 176.600 -0.078 0.000 1.188 25 E CA -0.460 55.913 56.400 -0.046 0.000 0.940 25 E CB 1.195 30.881 29.700 -0.022 0.000 1.094 25 E HN -0.447 7.903 8.360 -0.018 0.000 0.474 26 E N -1.291 118.842 120.200 -0.111 0.000 2.234 26 E HA 0.205 4.461 4.350 -0.157 0.000 0.266 26 E C -1.021 175.439 176.600 -0.235 0.000 0.877 26 E CA -1.266 55.037 56.400 -0.161 0.000 0.758 26 E CB 2.111 31.719 29.700 -0.154 0.000 1.170 26 E HN 0.151 8.445 8.360 -0.110 0.000 0.415 27 I N 4.103 124.497 120.570 -0.293 0.000 2.488 27 I HA 0.025 3.869 4.170 -0.543 0.000 0.299 27 I C -1.363 174.379 176.117 -0.625 0.000 0.984 27 I CA -0.558 60.450 61.300 -0.488 0.000 1.250 27 I CB 1.962 39.729 38.000 -0.389 0.000 1.389 27 I HN -0.116 7.938 8.210 -0.260 0.000 0.488 28 V N 2.893 122.324 119.914 -0.806 0.000 2.876 28 V HA 0.287 4.223 4.120 -0.491 -0.112 0.312 28 V C -1.398 174.219 176.094 -0.795 0.000 1.085 28 V CA -0.980 60.948 62.300 -0.620 0.000 0.945 28 V CB 3.872 35.491 31.823 -0.340 0.000 1.017 28 V HN -0.076 7.578 8.190 -0.893 0.000 0.428 29 F N 3.838 123.786 119.950 -0.002 0.000 2.660 29 F HA 0.326 5.045 4.527 0.068 -0.152 0.352 29 F C -0.501 175.334 175.800 0.057 0.000 1.257 29 F CA -1.784 56.259 58.000 0.071 0.000 1.200 29 F CB 0.357 39.465 39.000 0.180 0.000 1.473 29 F HN 0.339 8.608 8.300 -0.051 0.000 0.561 30 K N 3.700 124.187 120.400 0.145 0.000 2.312 30 K HA 0.230 4.787 4.320 0.114 -0.169 0.287 30 K C -0.620 176.040 176.600 0.100 0.000 1.062 30 K CA -0.579 55.769 56.287 0.102 0.000 0.934 30 K CB 0.366 32.893 32.500 0.045 0.000 1.027 30 K HN 0.090 8.391 8.250 0.085 0.000 0.478 31 N N 4.673 123.452 118.700 0.131 0.000 2.438 31 N HA 0.076 4.997 4.740 0.088 -0.128 0.282 31 N C -1.112 174.508 175.510 0.183 0.000 1.037 31 N CA -1.455 51.698 53.050 0.171 0.000 0.942 31 N CB 1.320 39.983 38.487 0.294 0.000 1.136 31 N HN -0.436 8.027 8.380 0.139 0.000 0.481 32 N N 4.799 123.599 118.700 0.166 0.000 2.523 32 N HA 0.070 4.900 4.740 0.151 0.000 0.209 32 N C -1.096 174.554 175.510 0.234 0.000 1.039 32 N CA 1.303 54.448 53.050 0.158 0.000 1.002 32 N CB 2.018 40.555 38.487 0.083 0.000 1.270 32 N HN 0.261 8.712 8.380 0.118 0.000 0.481 33 A N -2.931 119.986 122.820 0.161 0.000 2.413 33 A HA 0.314 4.658 4.320 0.040 0.000 0.307 33 A C -1.354 176.215 177.584 -0.025 0.000 1.087 33 A CA -1.064 50.996 52.037 0.038 0.000 0.750 33 A CB 2.067 21.069 19.000 0.003 0.000 1.296 33 A HN -0.453 7.769 8.150 0.121 0.000 0.423 34 G N -0.425 108.116 108.800 -0.432 0.000 2.130 34 G HA2 -0.315 3.400 3.960 -0.408 0.000 0.216 34 G HA3 -0.315 3.675 3.960 0.050 0.000 0.216 34 G C -1.134 173.368 174.900 -0.663 0.000 0.999 34 G CA -0.190 44.706 45.100 -0.340 0.000 0.686 34 G HN 0.324 8.117 8.290 -0.827 0.000 0.515 35 F N -1.978 117.833 119.950 -0.232 0.000 2.535 35 F HA 0.071 4.295 4.527 -0.620 -0.069 0.332 35 F C -0.978 174.614 175.800 -0.347 0.000 1.208 35 F CA -3.521 54.267 58.000 -0.355 0.000 1.330 35 F CB -0.745 38.181 39.000 -0.122 0.000 1.167 35 F HN -0.718 6.648 8.300 -1.557 0.000 0.597 36 P HA 0.124 4.819 4.420 0.118 -0.204 0.276 36 P C -1.562 175.551 177.300 -0.311 0.000 1.244 36 P CA -0.615 62.450 63.100 -0.059 0.000 0.801 36 P CB 1.529 33.203 31.700 -0.044 0.000 1.006 37 H N -0.316 118.768 119.070 0.023 0.000 2.587 37 H HA 0.321 4.845 4.556 -0.054 0.000 0.245 37 H C -1.370 173.940 175.328 -0.029 0.000 1.238 37 H CA -1.075 54.955 56.048 -0.030 0.000 0.963 37 H CB 0.704 30.436 29.762 -0.051 0.000 1.904 37 H HN -0.136 8.196 8.280 0.086 0.000 0.584 38 N N -0.940 117.780 118.700 0.033 0.000 2.468 38 N HA -0.167 4.545 4.740 -0.046 0.000 0.265 38 N C -0.922 174.545 175.510 -0.072 0.000 1.199 38 N CA 0.450 53.470 53.050 -0.049 0.000 0.928 38 N CB 0.333 38.759 38.487 -0.102 0.000 1.059 38 N HN -0.341 8.034 8.380 -0.010 0.000 0.467 39 V N -2.189 117.642 119.914 -0.139 0.000 2.713 39 V HA 0.794 5.029 4.120 -0.122 -0.188 0.307 39 V C -0.968 174.975 176.094 -0.251 0.000 1.052 39 V CA -2.513 59.681 62.300 -0.177 0.000 0.967 39 V CB 2.103 33.752 31.823 -0.290 0.000 1.019 39 V HN 0.167 8.257 8.190 -0.167 0.000 0.459 40 V N -4.074 115.609 119.914 -0.384 0.000 2.612 40 V HA 0.439 4.558 4.120 -0.002 0.000 0.301 40 V C -1.603 174.351 176.094 -0.234 0.000 1.059 40 V CA -2.246 59.915 62.300 -0.232 0.000 0.886 40 V CB 1.971 33.638 31.823 -0.261 0.000 1.007 40 V HN -0.284 7.529 8.190 -0.627 0.000 0.426 41 F N 6.543 126.488 119.950 -0.008 0.000 2.495 41 F HA -0.109 4.527 4.527 0.182 0.000 0.365 41 F C 0.247 176.140 175.800 0.154 0.000 1.090 41 F CA 1.410 59.493 58.000 0.139 0.000 1.235 41 F CB 0.471 39.609 39.000 0.229 0.000 1.119 41 F HN -0.076 8.622 8.300 0.662 0.000 0.562 42 D N 2.150 122.759 120.400 0.348 0.000 2.332 42 D HA 0.105 4.919 4.640 0.290 0.000 0.252 42 D C 0.053 176.498 176.300 0.240 0.000 1.050 42 D CA -0.651 53.538 54.000 0.314 0.000 0.970 42 D CB 2.840 43.849 40.800 0.349 0.000 1.141 42 D HN -0.432 8.121 8.370 0.306 0.000 0.485 43 E N 0.864 121.166 120.200 0.170 0.000 2.411 43 E HA 0.083 4.514 4.350 0.135 0.000 0.228 43 E C -0.774 175.868 176.600 0.071 0.000 1.169 43 E CA 0.539 57.011 56.400 0.120 0.000 1.421 43 E CB -0.375 29.385 29.700 0.100 0.000 1.333 43 E HN 0.264 8.719 8.360 0.159 0.000 0.434 44 D N -0.827 119.610 120.400 0.063 0.000 2.473 44 D HA 0.080 4.728 4.640 0.014 0.000 0.230 44 D C 0.042 176.339 176.300 -0.004 0.000 1.097 44 D CA 1.213 55.225 54.000 0.020 0.000 0.861 44 D CB 0.941 41.747 40.800 0.009 0.000 1.114 44 D HN 0.079 8.421 8.370 0.093 0.084 0.500 45 E N -0.540 119.660 120.200 -0.000 0.000 2.887 45 E HA 0.236 4.554 4.350 -0.052 0.000 0.206 45 E C -1.432 175.109 176.600 -0.097 0.000 0.983 45 E CA -0.788 55.587 56.400 -0.042 0.000 1.141 45 E CB 1.589 31.264 29.700 -0.041 0.000 1.061 45 E HN -0.035 8.348 8.360 0.038 0.000 0.468 46 I N -0.350 120.160 120.570 -0.100 0.000 2.440 46 I HA 0.018 3.861 4.170 -0.544 0.000 0.294 46 I C -0.704 175.259 176.117 -0.258 0.000 0.995 46 I CA -2.323 58.813 61.300 -0.273 0.000 1.306 46 I CB 0.590 38.534 38.000 -0.093 0.000 1.407 46 I HN -0.472 7.655 8.210 -0.037 0.061 0.501 47 P HA 0.064 4.395 4.420 -0.148 0.000 0.213 47 P C -0.503 176.731 177.300 -0.110 0.000 1.176 47 P CA 0.741 63.716 63.100 -0.208 0.000 0.894 47 P CB 0.597 32.168 31.700 -0.215 0.000 0.771 48 S N -0.679 114.972 115.700 -0.081 0.000 2.671 48 S HA 0.063 4.529 4.470 -0.005 0.000 0.272 48 S C 0.781 175.389 174.600 0.013 0.000 1.174 48 S CA -0.367 57.832 58.200 -0.002 0.000 1.004 48 S CB 1.445 64.674 63.200 0.049 0.000 1.077 48 S HN -0.262 7.974 8.310 -0.124 0.000 0.553 49 G N -0.459 108.359 108.800 0.030 0.000 2.586 49 G HA2 0.108 4.085 3.960 0.029 0.000 0.199 49 G HA3 0.108 4.087 3.960 0.032 0.000 0.199 49 G C -1.082 173.856 174.900 0.062 0.000 1.614 49 G CA -0.205 44.917 45.100 0.037 0.000 0.921 49 G HN -0.068 8.240 8.290 0.029 0.000 0.428 50 V N -0.366 119.583 119.914 0.058 0.000 3.692 50 V HA -0.241 3.908 4.120 0.049 0.000 0.526 50 V C -1.301 174.835 176.094 0.070 0.000 0.682 50 V CA 0.177 62.516 62.300 0.065 0.000 2.085 50 V CB 1.068 32.944 31.823 0.089 0.000 2.493 50 V HN -0.168 8.049 8.190 0.045 0.000 0.516 51 D N 0.297 120.734 120.400 0.061 0.000 2.283 51 D HA 0.121 4.801 4.640 0.067 0.000 0.248 51 D C 0.339 176.691 176.300 0.087 0.000 1.072 51 D CA -0.258 53.781 54.000 0.066 0.000 0.929 51 D CB 1.655 42.485 40.800 0.050 0.000 1.182 51 D HN -0.076 8.324 8.370 0.049 0.000 0.433 52 A N 2.362 125.244 122.820 0.104 0.000 2.016 52 A HA -0.154 4.273 4.320 0.178 0.000 0.217 52 A C 0.622 178.279 177.584 0.121 0.000 1.162 52 A CA 2.227 54.351 52.037 0.145 0.000 0.662 52 A CB 0.155 19.252 19.000 0.161 0.000 0.812 52 A HN 0.433 8.639 8.150 0.093 0.000 0.450 53 A N -4.182 118.690 122.820 0.086 0.000 2.119 53 A HA -0.207 4.158 4.320 0.074 0.000 0.217 53 A C 0.313 177.934 177.584 0.063 0.000 1.153 53 A CA 1.793 53.871 52.037 0.069 0.000 0.692 53 A CB -0.314 18.717 19.000 0.051 0.000 0.799 53 A HN -0.624 7.775 8.150 0.078 -0.202 0.458 54 K N -3.771 116.660 120.400 0.051 0.000 2.167 54 K HA -0.146 4.192 4.320 0.030 0.000 0.203 54 K C 1.134 177.738 176.600 0.006 0.000 1.052 54 K CA 1.440 57.742 56.287 0.026 0.000 0.956 54 K CB 0.034 32.540 32.500 0.011 0.000 0.735 54 K HN -0.450 7.677 8.250 0.056 0.156 0.451 55 I N -8.478 112.084 120.570 -0.013 0.000 4.082 55 I HA 0.185 4.270 4.170 -0.142 0.000 0.337 55 I C -0.414 175.772 176.117 0.116 0.000 1.352 55 I CA -0.733 60.480 61.300 -0.145 0.000 1.097 55 I CB 0.258 37.946 38.000 -0.520 0.000 1.048 55 I HN -0.835 7.390 8.210 0.025 0.000 0.393 56 S N 0.249 116.074 115.700 0.209 0.000 2.767 56 S HA 0.152 4.867 4.470 0.409 0.000 0.300 56 S C -0.892 173.741 174.600 0.055 0.000 1.123 56 S CA -0.783 57.558 58.200 0.235 0.000 0.992 56 S CB 2.601 65.895 63.200 0.158 0.000 1.138 56 S HN -0.652 7.567 8.310 0.136 0.173 0.550 57 M N 0.173 119.676 119.600 -0.161 0.000 2.471 57 M HA 0.180 4.505 4.480 -0.257 0.000 0.309 57 M C -0.222 176.010 176.300 -0.112 0.000 1.186 57 M CA -0.182 54.951 55.300 -0.277 0.000 1.008 57 M CB 1.720 34.029 32.600 -0.484 0.000 1.551 57 M HN 0.008 8.211 8.290 -0.146 0.000 0.477 58 S N 0.282 115.932 115.700 -0.084 0.000 2.647 58 S HA 0.157 4.613 4.470 -0.024 0.000 0.284 58 S C 0.037 174.610 174.600 -0.044 0.000 1.134 58 S CA -1.776 56.401 58.200 -0.039 0.000 1.027 58 S CB 1.107 64.296 63.200 -0.017 0.000 1.180 58 S HN 0.356 8.607 8.310 -0.098 0.000 0.521 59 E N -0.381 119.804 120.200 -0.025 0.000 2.250 59 E HA -0.051 4.282 4.350 -0.029 0.000 0.192 59 E C 0.286 176.871 176.600 -0.024 0.000 0.986 59 E CA 2.232 58.618 56.400 -0.023 0.000 0.849 59 E CB -0.141 29.552 29.700 -0.011 0.000 0.797 59 E HN 0.257 8.607 8.360 -0.015 0.000 0.482 60 E N 0.199 120.387 120.200 -0.020 0.000 2.170 60 E HA -0.077 4.263 4.350 -0.018 0.000 0.191 60 E C -0.826 175.760 176.600 -0.023 0.000 0.981 60 E CA 1.286 57.675 56.400 -0.018 0.000 0.830 60 E CB 0.222 29.915 29.700 -0.011 0.000 0.775 60 E HN -0.112 8.238 8.360 -0.017 0.000 0.470 61 D N -0.412 119.971 120.400 -0.030 0.000 2.468 61 D HA 0.084 4.712 4.640 -0.021 0.000 0.218 61 D C -1.428 174.837 176.300 -0.058 0.000 1.155 61 D CA 0.518 54.498 54.000 -0.033 0.000 0.924 61 D CB -0.455 40.330 40.800 -0.026 0.000 1.029 61 D HN -0.073 8.279 8.370 -0.031 0.000 0.515 62 L N 2.440 123.635 121.223 -0.046 0.000 2.342 62 L HA 0.276 4.573 4.340 -0.071 0.000 0.271 62 L C -0.607 176.243 176.870 -0.033 0.000 1.008 62 L CA -0.913 53.897 54.840 -0.051 0.000 0.818 62 L CB 3.380 45.411 42.059 -0.045 0.000 1.296 62 L HN -0.484 7.724 8.230 -0.036 0.000 0.427 63 L N 3.691 124.904 121.223 -0.017 0.000 2.389 63 L HA 0.145 4.491 4.340 0.010 0.000 0.265 63 L C -1.126 175.751 176.870 0.011 0.000 1.167 63 L CA -0.160 54.691 54.840 0.019 0.000 1.045 63 L CB -0.681 41.425 42.059 0.079 0.000 1.351 63 L HN 0.401 8.614 8.230 -0.027 0.000 0.419 64 N N 2.213 120.879 118.700 -0.057 0.000 2.322 64 N HA 0.004 4.748 4.740 0.007 0.000 0.181 64 N C -1.159 174.082 175.510 -0.448 0.000 1.088 64 N CA 0.337 53.305 53.050 -0.137 0.000 0.885 64 N CB 1.205 39.616 38.487 -0.128 0.000 1.013 64 N HN -0.477 7.862 8.380 -0.068 0.000 0.472 65 A N -0.463 122.183 122.820 -0.291 0.000 2.304 65 A HA 0.371 4.360 4.320 -0.551 0.000 0.301 65 A C -2.264 175.204 177.584 -0.194 0.000 1.132 65 A CA -2.898 48.938 52.037 -0.336 0.000 0.819 65 A CB 0.447 19.338 19.000 -0.181 0.000 1.094 65 A HN -0.229 7.825 8.150 -0.159 0.000 0.492 66 P HA 0.041 4.695 4.420 0.118 -0.163 0.252 66 P C -0.936 176.374 177.300 0.017 0.000 1.727 66 P CA -0.177 62.936 63.100 0.021 0.000 1.134 66 P CB -1.468 30.276 31.700 0.074 0.000 1.876 67 G N 3.602 112.418 108.800 0.027 0.000 3.751 67 G HA2 -0.156 3.821 3.960 0.029 0.000 0.216 67 G HA3 -0.156 3.807 3.960 0.005 0.000 0.216 67 G C -0.691 174.225 174.900 0.027 0.000 0.911 67 G CA 0.321 45.434 45.100 0.021 0.000 0.869 67 G HN -0.150 8.331 8.290 0.043 -0.165 0.462 68 E N 2.542 122.759 120.200 0.028 0.000 2.398 68 E HA 0.108 4.479 4.350 0.035 0.000 0.263 68 E C -1.340 175.311 176.600 0.085 0.000 1.046 68 E CA 0.502 56.929 56.400 0.045 0.000 0.908 68 E CB 0.670 30.391 29.700 0.035 0.000 0.963 68 E HN -0.544 7.823 8.360 0.013 0.000 0.431 69 T N -0.485 114.128 114.554 0.099 0.000 2.909 69 T HA 0.307 4.967 4.350 0.176 -0.204 0.299 69 T C -1.628 173.203 174.700 0.219 0.000 1.073 69 T CA -1.706 60.477 62.100 0.138 0.000 0.999 69 T CB 2.617 71.519 68.868 0.057 0.000 1.098 69 T HN -0.081 8.209 8.240 0.083 0.000 0.477 70 Y N 4.460 124.851 120.300 0.152 0.000 2.417 70 Y HA 0.080 4.695 4.550 0.108 0.000 0.336 70 Y C -1.847 174.138 175.900 0.141 0.000 0.961 70 Y CA -1.213 56.995 58.100 0.180 0.000 1.215 70 Y CB 1.248 39.875 38.460 0.278 0.000 1.120 70 Y HN -0.230 8.299 8.280 0.414 0.000 0.499 71 K N 6.469 126.648 120.400 -0.368 0.000 2.185 71 K HA 0.370 4.686 4.320 -0.449 -0.265 0.269 71 K C -0.920 175.304 176.600 -0.627 0.000 0.987 71 K CA -1.400 54.622 56.287 -0.442 0.000 0.865 71 K CB 1.550 33.895 32.500 -0.260 0.000 1.090 71 K HN 0.130 8.258 8.250 -0.202 0.000 0.450 72 V N 5.174 124.777 119.914 -0.517 0.000 2.407 72 V HA 0.260 4.103 4.120 -0.462 0.000 0.291 72 V C -0.814 175.100 176.094 -0.301 0.000 1.018 72 V CA -1.493 60.542 62.300 -0.442 0.000 0.842 72 V CB 1.185 32.771 31.823 -0.395 0.000 0.996 72 V HN -0.028 7.893 8.190 -0.449 0.000 0.426 73 T N 9.420 123.825 114.554 -0.249 0.000 2.782 73 T HA 0.095 4.342 4.350 -0.170 0.000 0.298 73 T C -0.591 173.992 174.700 -0.194 0.000 0.944 73 T CA 0.397 62.386 62.100 -0.185 0.000 1.001 73 T CB -0.217 68.568 68.868 -0.138 0.000 0.932 73 T HN 0.197 8.291 8.240 -0.242 0.000 0.524 74 L N 7.261 128.367 121.223 -0.196 0.000 2.325 74 L HA 0.299 4.487 4.340 -0.255 0.000 0.279 74 L C 0.457 177.262 176.870 -0.108 0.000 1.054 74 L CA -0.577 54.131 54.840 -0.221 0.000 0.804 74 L CB 2.150 44.015 42.059 -0.323 0.000 1.200 74 L HN 0.046 8.176 8.230 -0.167 0.000 0.436 75 T N -1.712 112.800 114.554 -0.070 0.000 2.964 75 T HA 0.023 4.364 4.350 -0.016 0.000 0.250 75 T C 0.029 174.746 174.700 0.029 0.000 0.982 75 T CA -0.219 61.871 62.100 -0.017 0.000 0.959 75 T CB 0.919 69.776 68.868 -0.018 0.000 1.141 75 T HN 0.148 8.338 8.240 -0.084 0.000 0.494 76 E N 2.772 123.010 120.200 0.063 0.000 2.404 76 E HA -0.100 4.303 4.350 0.088 0.000 0.261 76 E C -0.988 175.711 176.600 0.165 0.000 1.074 76 E CA 0.475 56.951 56.400 0.128 0.000 0.917 76 E CB 0.929 30.755 29.700 0.209 0.000 0.965 76 E HN -0.185 8.198 8.360 0.038 0.000 0.433 77 K N 2.097 122.574 120.400 0.127 0.000 2.234 77 K HA 0.165 4.657 4.320 0.135 -0.090 0.277 77 K C -0.753 175.915 176.600 0.115 0.000 1.038 77 K CA -0.480 55.878 56.287 0.118 0.000 0.888 77 K CB 1.120 33.661 32.500 0.069 0.000 1.091 77 K HN 0.151 8.459 8.250 0.097 0.000 0.467 78 G N 3.697 112.584 108.800 0.144 0.000 2.317 78 G HA2 -0.041 3.934 3.960 0.025 0.000 0.293 78 G HA3 -0.041 3.905 3.960 -0.023 0.000 0.293 78 G C -3.029 171.928 174.900 0.094 0.000 1.287 78 G CA 0.533 45.666 45.100 0.054 0.000 0.850 78 G HN 0.403 8.705 8.290 0.189 0.102 0.515 79 T N 1.593 116.137 114.554 -0.017 0.000 2.788 79 T HA 0.532 5.146 4.350 0.140 -0.179 0.296 79 T C -0.829 173.862 174.700 -0.015 0.000 1.009 79 T CA -0.360 61.763 62.100 0.038 0.000 0.949 79 T CB 0.900 69.757 68.868 -0.018 0.000 0.946 79 T HN -0.116 8.067 8.240 -0.094 0.000 0.453 80 Y N 6.174 126.538 120.300 0.108 0.000 2.418 80 Y HA 0.063 4.723 4.550 0.183 0.000 0.327 80 Y C 0.038 175.973 175.900 0.057 0.000 1.309 80 Y CA -0.616 57.608 58.100 0.207 0.000 1.423 80 Y CB 2.188 40.957 38.460 0.515 0.000 1.423 80 Y HN 0.315 8.819 8.280 0.544 0.102 0.532 81 K N 1.253 121.765 120.400 0.188 0.000 2.740 81 K HA 0.310 4.400 4.320 -0.383 0.000 0.246 81 K C -1.780 174.640 176.600 -0.298 0.000 1.021 81 K CA -0.681 55.502 56.287 -0.173 0.000 1.021 81 K CB 1.560 33.996 32.500 -0.107 0.000 1.233 81 K HN 0.326 8.816 8.250 0.400 0.000 0.497 82 F N 2.733 122.330 119.950 -0.588 0.000 2.440 82 F HA 0.483 4.680 4.527 -0.759 -0.125 0.328 82 F C -2.148 173.352 175.800 -0.499 0.000 1.070 82 F CA -3.169 54.308 58.000 -0.872 0.000 1.011 82 F CB 1.941 40.001 39.000 -1.567 0.000 1.226 82 F HN -0.352 7.096 8.300 -1.419 0.000 0.491 83 Y N -6.469 113.711 120.300 -0.199 0.000 2.597 83 Y HA 0.340 4.721 4.550 -0.281 0.000 0.340 83 Y C -2.104 173.888 175.900 0.154 0.000 1.097 83 Y CA -2.319 55.714 58.100 -0.112 0.000 1.037 83 Y CB 1.396 39.796 38.460 -0.100 0.000 1.305 83 Y HN -0.333 7.463 8.280 -0.808 0.000 0.463 84 C N 3.567 123.169 119.300 0.504 0.000 2.663 84 C HA 0.008 4.779 4.460 0.312 -0.123 0.398 84 C C 1.728 176.908 174.990 0.316 0.000 1.356 84 C CA 0.399 59.662 59.018 0.408 0.000 1.629 84 C CB -1.771 26.266 27.740 0.496 0.000 2.402 84 C HN 0.329 8.944 8.230 0.642 0.000 0.598 85 S N 9.842 125.620 115.700 0.129 0.000 2.359 85 S HA -0.210 4.446 4.470 0.310 0.000 0.223 85 S C -0.849 173.831 174.600 0.134 0.000 1.039 85 S CA 5.321 63.611 58.200 0.149 0.000 1.042 85 S CB -1.373 61.840 63.200 0.021 0.000 0.915 85 S HN 0.415 8.738 8.310 0.023 0.000 0.439 86 P HA 0.001 4.387 4.420 -0.057 0.000 0.263 86 P C -1.336 175.878 177.300 -0.144 0.000 1.386 86 P CA 0.598 63.631 63.100 -0.111 0.000 0.797 86 P CB -1.009 30.536 31.700 -0.258 0.000 1.381 87 H N -3.635 115.511 119.070 0.127 0.000 3.856 87 H HA 0.157 4.763 4.556 0.083 0.000 0.202 87 H C -0.621 174.804 175.328 0.162 0.000 1.203 87 H CA -0.401 55.723 56.048 0.127 0.000 1.280 87 H CB 0.467 30.319 29.762 0.150 0.000 2.859 87 H HN -0.228 7.975 8.280 0.245 0.224 0.526 88 Q N 0.467 120.426 119.800 0.265 0.000 2.096 88 Q HA -0.114 4.363 4.340 0.228 0.000 0.197 88 Q C 1.178 177.205 176.000 0.045 0.000 0.964 88 Q CA 2.741 58.636 55.803 0.154 0.000 0.838 88 Q CB 0.163 28.915 28.738 0.025 0.000 0.906 88 Q HN -0.504 7.909 8.270 0.238 0.000 0.444 89 G N -2.919 105.909 108.800 0.046 0.000 2.813 89 G HA2 -0.063 3.883 3.960 -0.023 0.000 0.209 89 G HA3 -0.063 3.900 3.960 0.006 0.000 0.209 89 G C -0.274 174.629 174.900 0.005 0.000 1.150 89 G CA -0.136 44.968 45.100 0.006 0.000 0.785 89 G HN -0.024 8.315 8.290 0.081 0.000 0.535 90 A N 0.429 123.261 122.820 0.019 0.000 1.832 90 A HA -0.084 4.185 4.320 -0.085 0.000 0.214 90 A C 0.384 177.943 177.584 -0.042 0.000 1.200 90 A CA 0.967 52.962 52.037 -0.070 0.000 0.610 90 A CB 0.282 19.131 19.000 -0.251 0.000 0.842 90 A HN -0.131 7.893 8.150 0.081 0.175 0.444 91 G N -4.807 103.998 108.800 0.008 0.000 3.288 91 G HA2 -0.158 3.808 3.960 0.011 0.000 0.219 91 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.219 91 G C -1.391 173.555 174.900 0.077 0.000 0.944 91 G CA -0.397 44.715 45.100 0.020 0.000 0.854 91 G HN -0.394 7.928 8.290 0.053 0.000 0.632 92 M N 2.322 122.010 119.600 0.147 0.000 2.111 92 M HA 0.452 5.087 4.480 0.258 0.000 0.351 92 M C -2.633 173.964 176.300 0.494 0.000 1.214 92 M CA 0.186 55.663 55.300 0.294 0.000 1.120 92 M CB -0.121 32.611 32.600 0.220 0.000 1.443 92 M HN -0.566 7.805 8.290 0.134 0.000 0.429 93 V N -1.055 119.048 119.914 0.315 0.000 3.087 93 V HA 0.860 4.852 4.120 -0.213 0.000 0.306 93 V C -1.993 173.752 176.094 -0.583 0.000 1.187 93 V CA -3.084 59.126 62.300 -0.150 0.000 0.999 93 V CB 3.378 35.124 31.823 -0.127 0.000 1.049 93 V HN -0.284 8.052 8.190 0.242 0.000 0.431 94 G N -1.266 106.712 108.800 -1.369 0.000 2.818 94 G HA2 0.573 4.338 3.960 -0.607 0.000 0.286 94 G HA3 0.573 3.890 3.960 -1.073 0.000 0.286 94 G C -2.761 171.029 174.900 -1.849 0.000 1.364 94 G CA -1.336 42.991 45.100 -1.289 0.000 0.938 94 G HN -0.104 7.156 8.290 -1.717 0.000 0.490 95 K N -2.602 117.127 120.400 -1.118 0.000 2.525 95 K HA 0.280 4.087 4.320 -0.856 0.000 0.254 95 K C -1.741 174.651 176.600 -0.347 0.000 0.934 95 K CA -0.772 55.099 56.287 -0.692 0.000 0.802 95 K CB 3.653 35.908 32.500 -0.408 0.000 1.295 95 K HN -0.504 7.353 8.250 -0.655 0.000 0.433 96 V N 4.246 124.205 119.914 0.075 0.000 2.353 96 V HA 0.063 3.826 4.120 -0.595 0.000 0.264 96 V C 0.039 176.174 176.094 0.069 0.000 1.049 96 V CA -0.329 61.986 62.300 0.024 0.000 0.896 96 V CB 0.147 32.242 31.823 0.453 0.000 1.025 96 V HN 0.503 8.865 8.190 0.287 0.000 0.475 97 T N 11.265 125.772 114.554 -0.078 0.000 3.855 97 T HA 0.114 4.504 4.350 0.067 0.000 0.306 97 T C -0.966 173.795 174.700 0.102 0.000 1.575 97 T CA -0.547 61.571 62.100 0.029 0.000 1.214 97 T CB -1.680 67.174 68.868 -0.023 0.000 1.262 97 T HN 0.150 8.213 8.240 -0.294 0.000 0.883 98 V N 7.280 127.295 119.914 0.168 0.000 2.583 98 V HA 0.189 4.529 4.120 0.135 -0.139 0.287 98 V C -1.884 174.283 176.094 0.122 0.000 1.051 98 V CA -1.016 61.375 62.300 0.151 0.000 1.010 98 V CB 1.824 33.742 31.823 0.158 0.000 0.988 98 V HN -0.545 7.738 8.190 0.238 0.050 0.478 99 N N 0.000 118.754 118.700 0.090 0.000 1.763 99 N HA 0.000 4.783 4.740 0.072 0.000 0.220 99 N CA 0.000 53.091 53.050 0.068 0.000 0.885 99 N CB 0.000 38.520 38.487 0.055 0.000 1.341 99 N HN 0.000 8.431 8.380 0.086 0.000 0.667