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 2krc_1_A DATA FIRST_RESID 2 DATA SEQUENCE GIKQYSQEEL KEMALVEIAH ELFEEHKKPV PFQELLNEIA SLLGVKKEEL DATA SEQUENCE GDRIAQFYTD LNIDGRFLAL SDQTWGLRSW YPYDQLDEET QLEHHHHHH 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 4.019 3.960 0.098 0.000 0.244 2 G C 0.000 174.986 174.900 0.143 0.000 0.946 2 G CA 0.000 45.156 45.100 0.093 0.000 0.502 3 I N 1.710 122.338 120.570 0.097 0.000 4.897 3 I HA -0.544 3.654 4.170 0.046 0.000 0.038 3 I C -0.458 175.733 176.117 0.123 0.000 0.635 3 I CA 2.692 64.050 61.300 0.097 0.000 0.266 3 I CB -0.861 37.193 38.000 0.089 0.000 0.351 3 I HN 0.504 8.752 8.210 0.063 0.000 0.150 4 K N 1.622 122.149 120.400 0.212 0.000 2.225 4 K HA -0.032 4.336 4.320 0.081 0.000 0.204 4 K C 0.316 176.923 176.600 0.011 0.000 1.047 4 K CA 1.545 57.903 56.287 0.118 0.000 0.970 4 K CB 1.693 34.289 32.500 0.160 0.000 0.939 4 K HN -0.022 8.464 8.250 0.393 0.000 0.472 5 Q N -6.171 113.575 119.800 -0.090 0.000 1.858 5 Q HA 0.094 4.376 4.340 -0.097 0.000 0.190 5 Q C -0.641 175.185 176.000 -0.290 0.000 0.817 5 Q CA -0.173 55.499 55.803 -0.219 0.000 0.910 5 Q CB 1.007 29.563 28.738 -0.303 0.000 1.248 5 Q HN -0.121 8.151 8.270 0.003 0.000 0.397 6 Y N 1.556 121.872 120.300 0.027 0.000 2.331 6 Y HA 0.220 4.788 4.550 0.030 0.000 0.338 6 Y C -1.622 174.291 175.900 0.021 0.000 0.992 6 Y CA -0.192 57.926 58.100 0.029 0.000 1.121 6 Y CB 0.808 39.290 38.460 0.038 0.000 1.184 6 Y HN -0.138 8.266 8.280 0.206 0.000 0.469 7 S N 0.973 116.758 115.700 0.142 0.000 2.681 7 S HA 0.097 4.617 4.470 0.083 0.000 0.270 7 S C 1.148 175.806 174.600 0.096 0.000 1.209 7 S CA -1.279 56.976 58.200 0.092 0.000 0.988 7 S CB 1.785 65.016 63.200 0.052 0.000 1.006 7 S HN 0.335 9.008 8.310 0.127 -0.288 0.558 8 Q N 1.156 120.993 119.800 0.062 0.000 2.135 8 Q HA -0.295 4.075 4.340 0.049 0.000 0.204 8 Q C 1.879 177.907 176.000 0.047 0.000 0.981 8 Q CA 3.735 59.567 55.803 0.048 0.000 0.856 8 Q CB -0.326 28.431 28.738 0.031 0.000 0.902 8 Q HN 0.620 8.921 8.270 0.050 0.000 0.425 9 E N -1.975 118.254 120.200 0.048 0.000 2.106 9 E HA -0.245 4.125 4.350 0.034 0.000 0.192 9 E C 2.314 178.948 176.600 0.057 0.000 0.984 9 E CA 2.434 58.859 56.400 0.043 0.000 0.806 9 E CB -0.927 28.794 29.700 0.036 0.000 0.750 9 E HN 0.360 8.739 8.360 0.046 0.009 0.458 10 E N -1.385 118.868 120.200 0.087 0.000 2.152 10 E HA -0.170 4.394 4.350 0.098 -0.155 0.192 10 E C 2.586 179.242 176.600 0.094 0.000 0.983 10 E CA 2.118 58.591 56.400 0.122 0.000 0.818 10 E CB -0.314 29.519 29.700 0.221 0.000 0.758 10 E HN -0.625 7.791 8.360 0.095 0.000 0.467 11 L N -0.387 120.880 121.223 0.074 0.000 2.023 11 L HA -0.355 3.972 4.340 -0.022 0.000 0.205 11 L C 1.893 178.770 176.870 0.012 0.000 1.073 11 L CA 3.226 58.075 54.840 0.016 0.000 0.745 11 L CB -0.149 41.917 42.059 0.013 0.000 0.900 11 L HN -0.154 8.020 8.230 0.091 0.110 0.435 12 K N -4.620 115.792 120.400 0.021 0.000 2.442 12 K HA -0.310 4.015 4.320 0.009 0.000 0.199 12 K C 0.588 177.199 176.600 0.019 0.000 1.044 12 K CA 2.696 58.992 56.287 0.016 0.000 0.941 12 K CB -0.186 32.324 32.500 0.017 0.000 0.759 12 K HN -0.153 8.115 8.250 0.030 0.000 0.472 13 E N -5.909 114.306 120.200 0.025 0.000 2.452 13 E HA -0.048 4.315 4.350 0.021 0.000 0.197 13 E C 0.381 176.997 176.600 0.026 0.000 1.022 13 E CA -0.339 56.077 56.400 0.025 0.000 0.890 13 E CB 0.315 30.033 29.700 0.030 0.000 0.918 13 E HN -0.702 7.602 8.360 0.031 0.074 0.496 14 M N 0.193 119.807 119.600 0.025 0.000 2.444 14 M HA -0.011 4.491 4.480 0.037 0.000 0.319 14 M C -0.139 176.180 176.300 0.032 0.000 1.183 14 M CA -0.259 55.058 55.300 0.030 0.000 1.032 14 M CB 2.028 34.638 32.600 0.017 0.000 1.569 14 M HN -0.596 7.535 8.290 0.019 0.170 0.468 15 A N 0.655 123.501 122.820 0.043 0.000 2.445 15 A HA 0.008 4.354 4.320 0.044 0.000 0.242 15 A C 0.545 178.167 177.584 0.065 0.000 1.075 15 A CA -0.155 51.910 52.037 0.047 0.000 0.777 15 A CB 1.125 20.148 19.000 0.037 0.000 1.013 15 A HN 0.657 9.271 8.150 0.053 -0.433 0.493 16 L N 2.612 123.896 121.223 0.102 0.000 2.187 16 L HA -0.356 4.037 4.340 0.088 0.000 0.213 16 L C 1.739 178.753 176.870 0.240 0.000 1.100 16 L CA 2.353 57.293 54.840 0.165 0.000 0.765 16 L CB -0.203 41.997 42.059 0.235 0.000 0.904 16 L HN 0.522 8.811 8.230 0.098 0.000 0.437 17 V N -1.900 118.093 119.914 0.131 0.000 2.515 17 V HA -0.463 3.669 4.120 0.019 0.000 0.250 17 V C 1.229 177.393 176.094 0.116 0.000 1.058 17 V CA 3.159 65.461 62.300 0.003 0.000 1.064 17 V CB -0.037 31.653 31.823 -0.221 0.000 0.675 17 V HN -0.349 7.871 8.190 0.078 0.017 0.461 18 E N 0.001 120.253 120.200 0.086 0.000 2.107 18 E HA -0.348 4.052 4.350 0.083 0.000 0.191 18 E C 2.495 179.135 176.600 0.067 0.000 0.982 18 E CA 3.028 59.473 56.400 0.075 0.000 0.809 18 E CB -0.028 29.708 29.700 0.059 0.000 0.756 18 E HN -0.294 7.961 8.360 0.069 0.146 0.459 19 I N 0.010 120.609 120.570 0.047 0.000 2.179 19 I HA -0.495 3.619 4.170 -0.093 0.000 0.242 19 I C 1.706 177.887 176.117 0.105 0.000 1.088 19 I CA 4.210 65.514 61.300 0.006 0.000 1.357 19 I CB -0.266 37.734 38.000 0.001 0.000 1.051 19 I HN -0.361 7.885 8.210 0.059 0.000 0.409 20 A N -0.882 122.080 122.820 0.236 0.000 1.940 20 A HA -0.457 4.078 4.320 0.359 0.000 0.219 20 A C 1.600 179.545 177.584 0.600 0.000 1.176 20 A CA 3.355 55.667 52.037 0.458 0.000 0.631 20 A CB -1.025 18.297 19.000 0.536 0.000 0.814 20 A HN 0.113 8.224 8.150 0.220 0.171 0.446 21 H N -0.547 118.748 119.070 0.374 0.000 2.326 21 H HA -0.294 4.287 4.556 0.041 0.000 0.301 21 H C 2.301 177.689 175.328 0.099 0.000 1.081 21 H CA 4.128 60.277 56.048 0.168 0.000 1.334 21 H CB 0.405 30.224 29.762 0.094 0.000 1.385 21 H HN -0.055 8.394 8.280 0.449 0.100 0.504 22 E N -0.766 119.467 120.200 0.054 0.000 2.106 22 E HA -0.267 4.063 4.350 -0.034 0.000 0.192 22 E C 2.412 178.970 176.600 -0.069 0.000 0.984 22 E CA 2.154 58.544 56.400 -0.015 0.000 0.806 22 E CB -0.539 29.134 29.700 -0.046 0.000 0.750 22 E HN -0.630 7.811 8.360 0.136 0.000 0.458 23 L N 0.213 121.391 121.223 -0.075 0.000 2.083 23 L HA -0.284 3.850 4.340 -0.344 0.000 0.209 23 L C 1.636 178.264 176.870 -0.402 0.000 1.083 23 L CA 3.131 57.802 54.840 -0.283 0.000 0.752 23 L CB -0.372 41.551 42.059 -0.227 0.000 0.899 23 L HN 0.400 8.629 8.230 -0.001 0.000 0.433 24 F N -1.642 118.200 119.950 -0.179 0.000 2.293 24 F HA -0.278 4.312 4.527 0.104 0.000 0.297 24 F C 2.326 178.115 175.800 -0.018 0.000 1.089 24 F CA 4.165 62.135 58.000 -0.051 0.000 1.377 24 F CB 0.046 38.954 39.000 -0.153 0.000 1.051 24 F HN -0.172 8.129 8.300 0.159 0.095 0.511 25 E N -0.859 119.325 120.200 -0.026 0.000 2.274 25 E HA -0.235 4.163 4.350 0.080 0.000 0.194 25 E C 0.983 177.626 176.600 0.072 0.000 0.996 25 E CA 2.209 58.594 56.400 -0.025 0.000 0.840 25 E CB -0.416 29.161 29.700 -0.205 0.000 0.772 25 E HN -0.023 8.051 8.360 -0.152 0.195 0.491 26 E N -2.187 118.025 120.200 0.020 0.000 2.086 26 E HA -0.188 4.199 4.350 0.062 0.000 0.190 26 E C 0.960 177.635 176.600 0.125 0.000 0.975 26 E CA 1.589 58.011 56.400 0.037 0.000 0.813 26 E CB 0.288 29.966 29.700 -0.036 0.000 0.768 26 E HN -0.173 8.043 8.360 -0.050 0.113 0.457 27 H N -0.713 118.372 119.070 0.025 0.000 2.284 27 H HA -0.058 4.471 4.556 -0.044 0.000 0.304 27 H C 0.897 176.229 175.328 0.007 0.000 1.069 27 H CA 1.437 57.474 56.048 -0.019 0.000 1.327 27 H CB 0.699 30.385 29.762 -0.127 0.000 1.387 27 H HN -0.243 7.847 8.280 -0.014 0.182 0.498 28 K N -5.263 115.320 120.400 0.306 0.000 3.160 28 K HA -0.329 3.989 4.320 -0.004 0.000 0.280 28 K C -1.446 174.823 176.600 -0.552 0.000 1.154 28 K CA 1.442 57.741 56.287 0.020 0.000 0.822 28 K CB -1.990 30.475 32.500 -0.060 0.000 1.239 28 K HN 0.436 8.853 8.250 0.481 0.121 0.489 29 K N -4.585 115.693 120.400 -0.203 0.000 2.482 29 K HA 0.485 4.484 4.320 -0.534 0.000 0.257 29 K C -2.865 173.887 176.600 0.254 0.000 0.969 29 K CA -3.484 52.667 56.287 -0.227 0.000 0.842 29 K CB 0.693 33.100 32.500 -0.154 0.000 1.359 29 K HN -0.629 7.685 8.250 0.188 0.049 0.441 30 P HA 0.304 5.409 4.420 0.933 -0.125 0.285 30 P C -1.246 176.289 177.300 0.392 0.000 1.259 30 P CA -0.806 62.619 63.100 0.542 0.000 0.794 30 P CB 0.712 32.615 31.700 0.340 0.000 0.940 31 V N 2.908 123.157 119.914 0.558 0.000 2.656 31 V HA 0.471 4.716 4.120 0.208 0.000 0.307 31 V C -2.187 174.172 176.094 0.442 0.000 1.051 31 V CA -3.584 58.925 62.300 0.349 0.000 0.893 31 V CB 2.908 34.844 31.823 0.189 0.000 0.999 31 V HN 0.691 9.438 8.190 0.929 0.000 0.426 32 P HA 0.019 4.776 4.420 0.346 -0.129 0.268 32 P C -0.244 177.319 177.300 0.439 0.000 1.208 32 P CA 0.266 63.569 63.100 0.339 0.000 0.777 32 P CB 0.354 32.185 31.700 0.218 0.000 0.875 33 F N 4.732 124.935 119.950 0.422 0.000 2.065 33 F HA -0.508 4.333 4.527 0.522 0.000 0.298 33 F C 0.969 176.916 175.800 0.246 0.000 1.112 33 F CA 5.728 63.992 58.000 0.440 0.000 1.212 33 F CB 0.487 39.795 39.000 0.514 0.000 0.975 33 F HN 0.226 8.935 8.300 0.682 0.000 0.476 34 Q N -2.665 117.303 119.800 0.281 0.000 2.224 34 Q HA -0.284 4.042 4.340 -0.023 0.000 0.203 34 Q C 2.216 178.214 176.000 -0.004 0.000 0.970 34 Q CA 3.209 59.069 55.803 0.096 0.000 0.865 34 Q CB -1.159 27.688 28.738 0.180 0.000 0.922 34 Q HN 0.568 9.106 8.270 0.447 0.000 0.445 35 E N 0.342 120.571 120.200 0.049 0.000 2.086 35 E HA -0.232 4.118 4.350 0.000 0.000 0.190 35 E C 2.376 178.966 176.600 -0.017 0.000 0.975 35 E CA 2.068 58.481 56.400 0.021 0.000 0.813 35 E CB 0.055 29.785 29.700 0.051 0.000 0.768 35 E HN -0.618 7.682 8.360 0.123 0.134 0.457 36 L N 1.490 122.719 121.223 0.010 0.000 2.012 36 L HA -0.266 4.075 4.340 0.002 0.000 0.210 36 L C 1.520 178.282 176.870 -0.180 0.000 1.073 36 L CA 3.174 58.006 54.840 -0.013 0.000 0.748 36 L CB -0.191 41.964 42.059 0.158 0.000 0.891 36 L HN 0.354 8.632 8.230 0.080 0.000 0.431 37 L N -1.636 119.379 121.223 -0.346 0.000 2.079 37 L HA -0.438 3.526 4.340 -0.627 0.000 0.210 37 L C 1.527 178.238 176.870 -0.265 0.000 1.081 37 L CA 3.536 58.091 54.840 -0.474 0.000 0.752 37 L CB -0.709 40.995 42.059 -0.591 0.000 0.896 37 L HN 0.457 8.368 8.230 -0.353 0.107 0.433 38 N N -1.668 116.934 118.700 -0.162 0.000 2.244 38 N HA -0.321 4.360 4.740 -0.098 0.000 0.183 38 N C 1.756 177.217 175.510 -0.082 0.000 1.016 38 N CA 3.186 56.177 53.050 -0.098 0.000 0.866 38 N CB -0.198 38.257 38.487 -0.055 0.000 0.980 38 N HN -0.269 7.913 8.380 -0.148 0.110 0.430 39 E N 0.541 120.694 120.200 -0.078 0.000 2.107 39 E HA -0.268 4.063 4.350 -0.032 0.000 0.191 39 E C 2.654 179.210 176.600 -0.074 0.000 0.982 39 E CA 3.048 59.419 56.400 -0.048 0.000 0.809 39 E CB 0.047 29.748 29.700 0.001 0.000 0.756 39 E HN -0.401 7.794 8.360 -0.087 0.113 0.459 40 I N 0.115 120.607 120.570 -0.130 0.000 2.226 40 I HA -0.522 3.582 4.170 -0.110 0.000 0.245 40 I C 1.702 177.744 176.117 -0.125 0.000 1.100 40 I CA 3.836 65.045 61.300 -0.152 0.000 1.374 40 I CB -0.388 37.441 38.000 -0.285 0.000 1.057 40 I HN 0.207 8.253 8.210 -0.161 0.067 0.413 41 A N -0.545 122.195 122.820 -0.133 0.000 1.908 41 A HA -0.408 3.854 4.320 -0.095 0.000 0.218 41 A C 1.729 179.277 177.584 -0.061 0.000 1.181 41 A CA 3.479 55.458 52.037 -0.096 0.000 0.627 41 A CB -0.943 18.002 19.000 -0.092 0.000 0.818 41 A HN 0.518 8.461 8.150 -0.163 0.110 0.445 42 S N -1.318 114.349 115.700 -0.054 0.000 2.387 42 S HA -0.251 4.202 4.470 -0.028 0.000 0.226 42 S C 2.046 176.631 174.600 -0.026 0.000 1.026 42 S CA 3.993 62.173 58.200 -0.033 0.000 0.972 42 S CB 0.031 63.216 63.200 -0.026 0.000 0.814 42 S HN -0.615 7.575 8.310 -0.065 0.081 0.477 43 L N 0.287 121.490 121.223 -0.033 0.000 2.046 43 L HA -0.279 4.053 4.340 -0.012 0.000 0.208 43 L C 1.193 178.052 176.870 -0.019 0.000 1.077 43 L CA 2.528 57.354 54.840 -0.024 0.000 0.747 43 L CB 0.039 42.078 42.059 -0.033 0.000 0.896 43 L HN -0.187 7.922 8.230 -0.047 0.093 0.432 44 L N -5.022 116.183 121.223 -0.030 0.000 2.395 44 L HA -0.078 4.254 4.340 -0.014 0.000 0.218 44 L C 0.396 177.256 176.870 -0.016 0.000 1.130 44 L CA 0.509 55.335 54.840 -0.023 0.000 0.826 44 L CB 0.917 42.956 42.059 -0.033 0.000 0.941 44 L HN -0.271 7.933 8.230 -0.044 0.000 0.451 45 G N -2.372 106.416 108.800 -0.019 0.000 2.149 45 G HA2 -0.213 3.739 3.960 -0.013 0.000 0.235 45 G HA3 -0.213 3.742 3.960 -0.009 0.000 0.235 45 G C -0.735 174.155 174.900 -0.016 0.000 1.018 45 G CA 0.118 45.209 45.100 -0.014 0.000 0.728 45 G HN -0.463 7.654 8.290 -0.024 0.159 0.508 46 V N -4.885 115.015 119.914 -0.023 0.000 3.155 46 V HA 0.443 4.553 4.120 -0.017 0.000 0.313 46 V C -1.588 174.490 176.094 -0.028 0.000 1.162 46 V CA -2.885 59.401 62.300 -0.023 0.000 1.048 46 V CB 2.429 34.238 31.823 -0.023 0.000 1.092 46 V HN -0.105 8.067 8.190 -0.030 0.000 0.447 47 K N 1.153 121.539 120.400 -0.023 0.000 2.205 47 K HA 0.141 4.446 4.320 -0.025 0.000 0.279 47 K C 1.197 177.779 176.600 -0.030 0.000 1.027 47 K CA -0.594 55.679 56.287 -0.023 0.000 0.932 47 K CB 0.266 32.757 32.500 -0.015 0.000 1.032 47 K HN 0.042 8.281 8.250 -0.018 0.000 0.466 48 K N 4.935 125.313 120.400 -0.037 0.000 2.280 48 K HA -0.321 3.960 4.320 -0.065 0.000 0.202 48 K C 1.263 177.847 176.600 -0.026 0.000 1.047 48 K CA 2.943 59.202 56.287 -0.048 0.000 0.942 48 K CB -0.676 31.788 32.500 -0.059 0.000 0.739 48 K HN 0.665 8.894 8.250 -0.034 0.000 0.457 49 E N -0.770 119.422 120.200 -0.014 0.000 2.274 49 E HA -0.168 4.183 4.350 0.001 0.000 0.194 49 E C 1.964 178.562 176.600 -0.003 0.000 0.996 49 E CA 2.635 59.032 56.400 -0.004 0.000 0.840 49 E CB -1.053 28.646 29.700 -0.002 0.000 0.772 49 E HN 0.473 8.787 8.360 -0.016 0.037 0.491 50 E N -2.345 117.850 120.200 -0.008 0.000 2.442 50 E HA -0.085 4.263 4.350 -0.002 0.000 0.195 50 E C 1.078 177.675 176.600 -0.004 0.000 1.030 50 E CA 0.366 56.763 56.400 -0.006 0.000 0.869 50 E CB -0.474 29.221 29.700 -0.008 0.000 0.857 50 E HN -0.208 7.976 8.360 -0.014 0.168 0.505 51 L N -1.821 119.398 121.223 -0.008 0.000 2.376 51 L HA -0.140 4.198 4.340 -0.004 0.000 0.219 51 L C 1.214 178.092 176.870 0.012 0.000 1.133 51 L CA 0.245 55.083 54.840 -0.004 0.000 0.816 51 L CB -0.125 41.922 42.059 -0.021 0.000 0.933 51 L HN -0.740 7.304 8.230 -0.013 0.178 0.449 52 G N -0.955 107.853 108.800 0.013 0.000 2.787 52 G HA2 -0.683 3.288 3.960 0.019 0.000 0.374 52 G HA3 -0.683 3.286 3.960 0.015 0.000 0.374 52 G C 0.873 175.792 174.900 0.032 0.000 1.003 52 G CA 2.501 47.612 45.100 0.019 0.000 0.833 52 G HN -0.632 7.586 8.290 0.007 0.076 0.824 53 D N 3.767 124.185 120.400 0.029 0.000 2.220 53 D HA -0.275 4.387 4.640 0.036 0.000 0.198 53 D C 1.891 178.225 176.300 0.057 0.000 1.001 53 D CA 2.729 56.751 54.000 0.037 0.000 0.875 53 D CB -0.065 40.752 40.800 0.028 0.000 0.921 53 D HN 0.242 8.625 8.370 0.022 0.000 0.454 54 R N -2.106 118.428 120.500 0.056 0.000 2.235 54 R HA -0.132 4.259 4.340 0.085 0.000 0.213 54 R C 2.538 178.917 176.300 0.132 0.000 1.059 54 R CA 1.163 57.310 56.100 0.079 0.000 0.997 54 R CB -0.675 29.655 30.300 0.050 0.000 0.884 54 R HN 0.423 8.543 8.270 0.042 0.175 0.462 55 I N 0.531 121.171 120.570 0.117 0.000 2.193 55 I HA -0.320 3.965 4.170 0.191 0.000 0.240 55 I C 1.417 177.693 176.117 0.266 0.000 1.084 55 I CA 2.431 63.839 61.300 0.179 0.000 1.365 55 I CB -1.265 36.808 38.000 0.121 0.000 1.064 55 I HN 0.298 8.388 8.210 0.080 0.168 0.410 56 A N -0.921 121.995 122.820 0.161 0.000 1.930 56 A HA -0.381 4.026 4.320 0.145 0.000 0.217 56 A C 1.965 179.648 177.584 0.166 0.000 1.175 56 A CA 3.302 55.423 52.037 0.140 0.000 0.627 56 A CB -0.800 18.238 19.000 0.063 0.000 0.815 56 A HN -0.410 7.806 8.150 0.111 0.000 0.443 57 Q N -0.103 119.778 119.800 0.136 0.000 2.020 57 Q HA -0.285 4.094 4.340 0.064 0.000 0.202 57 Q C 1.805 177.868 176.000 0.104 0.000 0.982 57 Q CA 2.572 58.433 55.803 0.098 0.000 0.838 57 Q CB -0.424 28.360 28.738 0.077 0.000 0.899 57 Q HN -0.014 8.330 8.270 0.122 0.000 0.423 58 F N 1.076 121.052 119.950 0.045 0.000 2.091 58 F HA -0.486 4.008 4.527 -0.055 0.000 0.299 58 F C 1.402 177.224 175.800 0.037 0.000 1.103 58 F CA 3.931 61.937 58.000 0.009 0.000 1.228 58 F CB 0.008 39.012 39.000 0.007 0.000 0.984 58 F HN 0.024 8.376 8.300 0.301 0.129 0.477 59 Y N -0.967 119.440 120.300 0.179 0.000 2.097 59 Y HA -0.567 4.054 4.550 0.117 0.000 0.282 59 Y C 1.627 177.437 175.900 -0.150 0.000 1.152 59 Y CA 4.544 62.681 58.100 0.063 0.000 1.136 59 Y CB 0.131 38.656 38.460 0.108 0.000 0.975 59 Y HN 0.430 8.946 8.280 0.572 0.107 0.498 60 T N 0.315 114.916 114.554 0.078 0.000 2.708 60 T HA -0.509 3.826 4.350 -0.024 0.000 0.266 60 T C 1.854 176.445 174.700 -0.182 0.000 1.037 60 T CA 5.272 67.356 62.100 -0.026 0.000 1.146 60 T CB -0.487 68.403 68.868 0.037 0.000 0.865 60 T HN 0.013 8.374 8.240 0.201 0.000 0.435 61 D N 1.096 121.362 120.400 -0.225 0.000 2.092 61 D HA -0.272 4.248 4.640 -0.200 0.000 0.193 61 D C 2.070 178.094 176.300 -0.460 0.000 0.994 61 D CA 3.198 57.024 54.000 -0.290 0.000 0.828 61 D CB 0.367 41.001 40.800 -0.278 0.000 0.963 61 D HN 0.009 8.169 8.370 -0.164 0.111 0.450 62 L N -1.345 119.414 121.223 -0.773 0.000 2.093 62 L HA -0.247 3.505 4.340 -0.980 0.000 0.208 62 L C 2.275 178.646 176.870 -0.831 0.000 1.085 62 L CA 2.728 56.935 54.840 -1.054 0.000 0.755 62 L CB 0.286 41.342 42.059 -1.672 0.000 0.904 62 L HN 0.242 7.847 8.230 -0.851 0.114 0.435 63 N N -1.044 117.252 118.700 -0.673 0.000 2.512 63 N HA -0.170 4.402 4.740 -0.280 0.000 0.183 63 N C 0.790 176.206 175.510 -0.157 0.000 1.073 63 N CA 2.443 55.271 53.050 -0.370 0.000 0.911 63 N CB 0.644 38.879 38.487 -0.420 0.000 0.964 63 N HN 0.027 7.992 8.380 -0.659 0.020 0.447 64 I N -8.063 112.388 120.570 -0.198 0.000 4.081 64 I HA 0.285 4.415 4.170 -0.066 0.000 0.333 64 I C -0.876 175.171 176.117 -0.116 0.000 1.413 64 I CA -1.694 59.538 61.300 -0.112 0.000 1.110 64 I CB 0.557 38.503 38.000 -0.091 0.000 1.082 64 I HN -0.801 7.192 8.210 -0.284 0.047 0.402 65 D N 2.452 122.746 120.400 -0.176 0.000 2.390 65 D HA -0.050 4.507 4.640 -0.139 0.000 0.236 65 D C 1.057 177.321 176.300 -0.060 0.000 1.189 65 D CA 1.283 55.194 54.000 -0.148 0.000 0.887 65 D CB 1.263 41.915 40.800 -0.248 0.000 1.198 65 D HN -0.926 7.089 8.370 -0.262 0.198 0.444 66 G N 0.424 109.199 108.800 -0.042 0.000 2.623 66 G HA2 -0.072 3.864 3.960 -0.041 0.000 0.214 66 G HA3 -0.072 3.862 3.960 -0.044 0.000 0.214 66 G C -1.607 173.309 174.900 0.026 0.000 1.138 66 G CA 0.352 45.436 45.100 -0.026 0.000 0.794 66 G HN 0.618 8.874 8.290 -0.057 0.000 0.535 67 R N -1.875 118.686 120.500 0.102 0.000 2.602 67 R HA 0.136 4.478 4.340 0.004 0.000 0.237 67 R C -0.496 175.949 176.300 0.242 0.000 1.219 67 R CA -0.791 55.400 56.100 0.151 0.000 1.121 67 R CB 1.574 32.054 30.300 0.300 0.000 1.408 67 R HN -0.720 7.998 8.270 0.086 -0.396 0.559 68 F N -5.903 113.923 119.950 -0.208 0.000 2.106 68 F HA -0.337 4.209 4.527 -0.313 -0.207 0.455 68 F C -1.217 174.564 175.800 -0.032 0.000 1.234 68 F CA 0.986 58.882 58.000 -0.174 0.000 1.451 68 F CB -0.468 38.439 39.000 -0.154 0.000 2.694 68 F HN 0.046 8.162 8.300 -0.306 0.000 0.680 69 L N -4.576 116.732 121.223 0.142 0.000 2.470 69 L HA 0.529 4.952 4.340 0.138 0.000 0.268 69 L C -1.038 175.830 176.870 -0.003 0.000 0.964 69 L CA -1.442 53.438 54.840 0.066 0.000 0.839 69 L CB 2.839 44.849 42.059 -0.081 0.000 1.276 69 L HN 0.722 8.978 8.230 0.044 0.000 0.403 70 A N 3.066 125.720 122.820 -0.277 0.000 2.366 70 A HA 0.247 4.385 4.320 -0.497 -0.116 0.272 70 A C -0.771 176.653 177.584 -0.267 0.000 1.135 70 A CA -0.418 51.265 52.037 -0.591 0.000 0.804 70 A CB 0.525 18.807 19.000 -1.197 0.000 1.064 70 A HN 0.398 8.403 8.150 -0.242 0.000 0.499 71 L N 3.414 124.536 121.223 -0.169 0.000 1.984 71 L HA -0.029 4.292 4.340 -0.031 0.000 0.207 71 L C 1.646 178.472 176.870 -0.073 0.000 1.111 71 L CA 1.713 56.518 54.840 -0.058 0.000 0.770 71 L CB -0.289 41.782 42.059 0.020 0.000 0.900 71 L HN 0.224 8.340 8.230 -0.190 0.000 0.441 72 S N -2.141 113.520 115.700 -0.064 0.000 2.370 72 S HA -0.038 4.406 4.470 -0.043 0.000 0.214 72 S C 0.286 174.832 174.600 -0.090 0.000 1.033 72 S CA 1.963 60.131 58.200 -0.054 0.000 0.941 72 S CB 1.129 64.316 63.200 -0.021 0.000 0.886 72 S HN -0.283 7.997 8.310 -0.050 0.000 0.521 73 D N -1.609 118.725 120.400 -0.109 0.000 2.300 73 D HA -0.008 4.510 4.640 -0.203 0.000 0.166 73 D C 0.764 176.964 176.300 -0.168 0.000 1.455 73 D CA 1.273 55.187 54.000 -0.142 0.000 1.341 73 D CB 0.175 40.933 40.800 -0.069 0.000 2.309 73 D HN -0.339 7.983 8.370 -0.080 0.000 0.293 74 Q N -0.636 119.136 119.800 -0.048 0.000 2.119 74 Q HA -0.065 4.326 4.340 0.084 0.000 0.201 74 Q C 0.116 176.176 176.000 0.101 0.000 0.972 74 Q CA 1.521 57.359 55.803 0.057 0.000 0.847 74 Q CB -0.157 28.649 28.738 0.113 0.000 0.903 74 Q HN 0.290 8.548 8.270 -0.020 0.000 0.433 75 T N -3.776 110.804 114.554 0.043 0.000 2.918 75 T HA -0.075 4.624 4.350 0.306 -0.166 0.302 75 T C -0.564 174.112 174.700 -0.040 0.000 1.045 75 T CA -0.583 61.600 62.100 0.137 0.000 1.114 75 T CB 0.642 69.577 68.868 0.112 0.000 0.965 75 T HN -0.509 7.731 8.240 0.001 0.000 0.540 76 W N 2.141 123.628 121.300 0.312 0.000 2.761 76 W HA 0.129 4.983 4.660 0.164 -0.096 0.340 76 W C -1.362 175.291 176.519 0.222 0.000 1.072 76 W CA -0.809 56.690 57.345 0.256 0.000 1.215 76 W CB 4.098 33.770 29.460 0.354 0.000 1.420 76 W HN 1.001 9.472 8.180 0.676 0.115 0.519 77 G N -1.889 107.030 108.800 0.199 0.000 2.620 77 G HA2 0.347 4.491 3.960 0.307 0.000 0.301 77 G HA3 0.347 4.449 3.960 0.237 0.000 0.301 77 G C -2.649 171.795 174.900 -0.760 0.000 1.347 77 G CA -1.989 43.105 45.100 -0.011 0.000 0.971 77 G HN 0.797 9.115 8.290 0.219 0.103 0.488 78 L N 1.941 122.346 121.223 -1.363 0.000 2.426 78 L HA 0.109 3.473 4.340 -1.625 0.000 0.271 78 L C 1.086 177.039 176.870 -1.528 0.000 1.169 78 L CA -0.034 53.836 54.840 -1.615 0.000 0.836 78 L CB 1.349 42.595 42.059 -1.355 0.000 1.112 78 L HN 0.387 8.064 8.230 -0.922 0.000 0.465 79 R N 2.276 122.168 120.500 -1.013 0.000 2.280 79 R HA -0.205 3.486 4.340 -1.081 0.000 0.207 79 R C 1.677 177.614 176.300 -0.604 0.000 1.043 79 R CA 2.773 58.336 56.100 -0.894 0.000 1.006 79 R CB -0.133 29.725 30.300 -0.736 0.000 0.885 79 R HN 0.662 8.408 8.270 -0.874 0.000 0.467 80 S N -1.588 113.758 115.700 -0.589 0.000 2.603 80 S HA -0.058 4.475 4.470 -0.036 -0.085 0.229 80 S C 0.130 174.636 174.600 -0.156 0.000 0.972 80 S CA 1.623 59.655 58.200 -0.281 0.000 0.935 80 S CB -0.545 62.474 63.200 -0.301 0.000 0.769 80 S HN 0.146 7.840 8.310 -0.935 0.055 0.536 81 W N -0.758 120.502 121.300 -0.067 0.000 3.353 81 W HA 0.033 4.695 4.660 0.003 0.000 0.304 81 W C -0.447 176.118 176.519 0.077 0.000 1.273 81 W CA -1.106 56.227 57.345 -0.020 0.000 1.773 81 W CB -0.581 28.854 29.460 -0.042 0.000 1.095 81 W HN -0.463 7.200 8.180 -0.707 0.093 0.676 82 Y N -4.252 116.159 120.300 0.185 0.000 2.609 82 Y HA 0.432 5.063 4.550 0.134 0.000 0.342 82 Y C -3.381 172.612 175.900 0.155 0.000 1.058 82 Y CA -4.768 53.421 58.100 0.148 0.000 1.055 82 Y CB -1.198 37.331 38.460 0.115 0.000 1.292 82 Y HN -0.434 7.837 8.280 0.124 0.083 0.476 83 P HA -0.025 4.467 4.420 0.121 0.000 0.267 83 P C -1.933 175.574 177.300 0.344 0.000 1.200 83 P CA 1.018 64.237 63.100 0.198 0.000 0.772 83 P CB 0.564 32.309 31.700 0.076 0.000 0.855 84 Y N -2.280 118.057 120.300 0.062 0.000 2.610 84 Y HA 0.020 4.580 4.550 0.017 0.000 0.110 84 Y C -1.939 173.997 175.900 0.060 0.000 0.999 84 Y CA 0.518 58.642 58.100 0.039 0.000 1.811 84 Y CB 0.150 38.636 38.460 0.043 0.000 1.175 84 Y HN -0.140 8.148 8.280 0.015 0.000 0.211 85 D N -1.105 119.064 120.400 -0.384 0.000 2.567 85 D HA -0.022 4.607 4.640 -0.017 0.000 0.268 85 D C -1.228 174.914 176.300 -0.262 0.000 1.448 85 D CA 0.090 54.001 54.000 -0.149 0.000 0.811 85 D CB 0.977 41.889 40.800 0.188 0.000 1.192 85 D HN 0.069 7.663 8.370 -1.293 0.000 0.488 86 Q N -2.505 117.012 119.800 -0.472 0.000 2.520 86 Q HA 0.014 4.260 4.340 -0.157 0.000 0.237 86 Q C -2.043 173.794 176.000 -0.271 0.000 0.875 86 Q CA -0.526 55.099 55.803 -0.297 0.000 1.028 86 Q CB 2.225 30.816 28.738 -0.246 0.000 1.534 86 Q HN -0.694 7.150 8.270 -0.709 0.000 0.471 87 L N 6.627 127.791 121.223 -0.098 0.000 2.352 87 L HA 0.313 4.842 4.340 0.008 -0.184 0.272 87 L C -0.163 176.742 176.870 0.059 0.000 1.109 87 L CA -0.047 54.794 54.840 0.002 0.000 0.952 87 L CB -0.959 41.125 42.059 0.041 0.000 1.314 87 L HN 0.347 8.537 8.230 -0.066 0.000 0.427 88 D N 1.705 122.163 120.400 0.095 0.000 3.079 88 D HA -0.431 4.377 4.640 0.279 0.000 0.214 88 D C -1.953 174.412 176.300 0.108 0.000 1.145 88 D CA 1.858 55.977 54.000 0.199 0.000 0.958 88 D CB -0.156 40.788 40.800 0.240 0.000 1.117 88 D HN 0.182 8.490 8.370 0.032 0.082 0.416 89 E N -1.412 118.818 120.200 0.051 0.000 2.195 89 E HA 0.068 4.451 4.350 0.054 0.000 0.271 89 E C -0.048 176.577 176.600 0.040 0.000 0.923 89 E CA -1.753 54.672 56.400 0.041 0.000 0.790 89 E CB 1.957 31.671 29.700 0.024 0.000 1.155 89 E HN -0.273 8.021 8.360 0.019 0.077 0.402 90 E N 4.773 125.007 120.200 0.057 0.000 2.365 90 E HA -0.068 4.342 4.350 0.100 0.000 0.188 90 E C -0.141 176.501 176.600 0.070 0.000 1.102 90 E CA 0.785 57.231 56.400 0.078 0.000 0.927 90 E CB -0.867 28.881 29.700 0.080 0.000 1.073 90 E HN 0.471 8.863 8.360 0.054 0.000 0.467 91 T N -0.635 113.947 114.554 0.046 0.000 2.946 91 T HA -0.250 4.122 4.350 0.037 0.000 0.271 91 T C 0.131 174.860 174.700 0.049 0.000 1.104 91 T CA 2.350 64.472 62.100 0.036 0.000 1.114 91 T CB -0.013 68.865 68.868 0.016 0.000 0.867 91 T HN -0.068 7.991 8.240 0.038 0.204 0.513 92 Q N -1.734 118.106 119.800 0.068 0.000 2.481 92 Q HA 0.056 4.441 4.340 0.076 0.000 0.219 92 Q C 0.051 176.126 176.000 0.125 0.000 0.920 92 Q CA -0.119 55.737 55.803 0.089 0.000 0.915 92 Q CB 1.362 30.152 28.738 0.086 0.000 1.057 92 Q HN -0.318 7.918 8.270 0.072 0.077 0.581 93 L N -2.526 118.802 121.223 0.174 0.000 3.162 93 L HA -0.334 4.187 4.340 0.303 0.000 0.673 93 L C -1.576 175.407 176.870 0.187 0.000 1.045 93 L CA 0.095 55.077 54.840 0.237 0.000 1.297 93 L CB -1.730 40.463 42.059 0.224 0.000 1.732 93 L HN -0.000 8.345 8.230 0.193 0.000 0.855 94 E N -1.544 118.736 120.200 0.134 0.000 4.836 94 E HA -0.442 3.480 4.350 -0.714 0.000 0.320 94 E C -0.889 175.497 176.600 -0.356 0.000 1.595 94 E CA 1.045 57.277 56.400 -0.280 0.000 1.187 94 E CB 0.321 29.888 29.700 -0.221 0.000 0.811 94 E HN -0.218 8.646 8.360 0.403 -0.262 0.336 95 H N 3.504 122.230 119.070 -0.574 0.000 3.109 95 H HA 0.115 4.605 4.556 -0.111 0.000 0.266 95 H C -1.225 173.987 175.328 -0.193 0.000 1.334 95 H CA -1.575 54.331 56.048 -0.236 0.000 1.456 95 H CB -0.835 28.883 29.762 -0.075 0.000 1.587 95 H HN 0.298 8.182 8.280 -0.661 0.000 0.500 96 H N 5.785 124.820 119.070 -0.058 0.000 2.482 96 H HA 0.003 4.461 4.556 -0.165 0.000 0.286 96 H C 0.095 175.415 175.328 -0.012 0.000 1.017 96 H CA 1.356 57.360 56.048 -0.074 0.000 1.322 96 H CB 0.799 30.559 29.762 -0.003 0.000 1.426 96 H HN -0.518 7.747 8.280 -0.026 0.000 0.546 97 H N -1.237 117.843 119.070 0.017 0.000 2.740 97 H HA -0.279 4.280 4.556 0.005 0.000 0.327 97 H C -0.044 175.281 175.328 -0.004 0.000 1.077 97 H CA -0.696 55.340 56.048 -0.019 0.000 1.088 97 H CB -0.556 29.153 29.762 -0.089 0.000 1.619 97 H HN -0.002 8.380 8.280 0.189 0.012 0.386 98 H N -0.628 118.468 119.070 0.043 0.000 2.426 98 H HA -0.246 4.360 4.556 0.083 0.000 0.298 98 H C -0.075 175.344 175.328 0.150 0.000 1.107 98 H CA 1.851 57.939 56.048 0.066 0.000 1.298 98 H CB 0.180 29.954 29.762 0.020 0.000 1.377 98 H HN 0.373 8.741 8.280 0.146 0.000 0.519 99 H N -3.734 115.157 119.070 -0.299 0.000 1.690 99 H HA 0.015 4.612 4.556 0.068 0.000 0.139 99 H C -1.673 173.645 175.328 -0.016 0.000 1.095 99 H CA 0.687 56.692 56.048 -0.072 0.000 1.028 99 H CB 1.736 31.491 29.762 -0.012 0.000 0.687 99 H HN -0.235 7.688 8.280 -0.569 0.015 0.294 100 H N 0.000 118.880 119.070 -0.316 0.000 2.539 100 H HA 0.000 4.399 4.556 -0.261 0.000 0.296 100 H CA 0.000 55.829 56.048 -0.365 0.000 1.023 100 H CB 0.000 29.704 29.762 -0.096 0.000 1.292 100 H HN 0.000 7.946 8.280 -0.556 0.000 0.496