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 2kb6_1_A DATA FIRST_RESID 2 DATA SEQUENCE DWLTFQKKHI TNTRDVDcDN IMSTNLFHcK DKNTFIYSRP EPVKAIcKGI DATA SEQUENCE IASKNVLTTS EFYLSDcNVT SRPcKYKLKK STNKFAVTcE NQAPVHFVGV DATA SEQUENCE GSA 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 D HA 0.000 4.733 4.640 0.155 0.000 0.175 2 D C 0.000 176.446 176.300 0.244 0.000 2.045 2 D CA 0.000 54.099 54.000 0.166 0.000 0.868 2 D CB 0.000 40.883 40.800 0.139 0.000 0.688 3 W N 0.714 122.068 121.300 0.091 0.000 2.402 3 W HA -0.159 4.700 4.660 0.052 -0.168 0.286 3 W C -0.027 176.671 176.519 0.298 0.000 1.221 3 W CA 2.564 59.988 57.345 0.133 0.000 1.257 3 W CB 0.526 30.020 29.460 0.057 0.000 1.120 3 W HN 0.288 8.697 8.180 0.382 0.000 0.551 4 L N -1.433 119.741 121.223 -0.082 0.000 2.068 4 L HA -0.146 3.834 4.340 -0.600 0.000 0.204 4 L C 1.358 178.140 176.870 -0.147 0.000 1.076 4 L CA 3.192 57.880 54.840 -0.253 0.000 0.753 4 L CB -0.251 41.778 42.059 -0.051 0.000 0.910 4 L HN -0.671 7.765 8.230 0.144 -0.120 0.439 5 T N 1.804 116.353 114.554 -0.009 0.000 2.995 5 T HA -0.297 4.028 4.350 -0.042 0.000 0.269 5 T C 1.688 176.402 174.700 0.022 0.000 1.091 5 T CA 4.425 66.527 62.100 0.003 0.000 1.128 5 T CB -0.330 68.566 68.868 0.047 0.000 0.891 5 T HN 0.015 8.676 8.240 0.047 -0.392 0.492 6 F N 2.074 121.980 119.950 -0.073 0.000 2.216 6 F HA -0.317 4.230 4.527 0.032 0.000 0.300 6 F C 0.509 176.256 175.800 -0.089 0.000 1.085 6 F CA 3.044 61.023 58.000 -0.035 0.000 1.326 6 F CB -0.479 38.523 39.000 0.004 0.000 1.027 6 F HN -0.459 7.957 8.300 0.242 0.030 0.497 7 Q N -1.449 117.932 119.800 -0.699 0.000 2.079 7 Q HA -0.417 3.238 4.340 -1.143 0.000 0.200 7 Q C 2.311 178.058 176.000 -0.422 0.000 0.974 7 Q CA 2.901 58.247 55.803 -0.762 0.000 0.840 7 Q CB -0.315 28.083 28.738 -0.567 0.000 0.898 7 Q HN -0.444 7.479 8.270 -0.357 0.132 0.430 8 K N 0.071 120.314 120.400 -0.260 0.000 2.147 8 K HA -0.226 4.005 4.320 -0.149 0.000 0.205 8 K C 1.081 177.600 176.600 -0.135 0.000 1.049 8 K CA 2.530 58.725 56.287 -0.154 0.000 0.936 8 K CB -0.435 32.012 32.500 -0.088 0.000 0.722 8 K HN -0.716 7.303 8.250 -0.234 0.091 0.446 9 K N -2.654 117.652 120.400 -0.156 0.000 2.211 9 K HA -0.113 4.116 4.320 -0.151 0.000 0.201 9 K C 1.206 177.590 176.600 -0.359 0.000 1.052 9 K CA 1.510 57.705 56.287 -0.153 0.000 0.973 9 K CB 0.750 33.265 32.500 0.024 0.000 0.766 9 K HN -0.481 7.513 8.250 -0.180 0.148 0.466 10 H N -6.458 112.395 119.070 -0.362 0.000 3.771 10 H HA 0.243 4.623 4.556 -0.293 0.000 0.260 10 H C -1.426 173.671 175.328 -0.384 0.000 1.158 10 H CA 0.226 56.042 56.048 -0.387 0.000 1.170 10 H CB 3.815 33.312 29.762 -0.441 0.000 1.539 10 H HN -0.306 7.762 8.280 -0.352 0.000 0.634 11 I N 0.735 121.073 120.570 -0.387 0.000 2.291 11 I HA 0.617 4.897 4.170 -0.209 -0.235 0.290 11 I C -0.856 175.151 176.117 -0.183 0.000 1.050 11 I CA -1.826 59.292 61.300 -0.304 0.000 1.245 11 I CB -1.353 36.381 38.000 -0.443 0.000 1.405 11 I HN -0.201 7.607 8.210 -0.469 0.120 0.478 12 T N 4.938 119.428 114.554 -0.107 0.000 2.950 12 T HA 0.378 4.639 4.350 -0.149 0.000 0.288 12 T C 0.028 174.715 174.700 -0.021 0.000 1.035 12 T CA -2.680 59.331 62.100 -0.147 0.000 1.028 12 T CB 1.973 70.626 68.868 -0.358 0.000 1.109 12 T HN -0.199 8.024 8.240 -0.030 0.000 0.514 13 N N 0.845 119.513 118.700 -0.054 0.000 2.280 13 N HA 0.022 4.856 4.740 0.158 0.000 0.192 13 N C -0.673 174.851 175.510 0.024 0.000 1.109 13 N CA 0.183 53.264 53.050 0.053 0.000 0.855 13 N CB 0.372 38.851 38.487 -0.014 0.000 0.974 13 N HN 0.283 8.583 8.380 -0.133 0.000 0.482 14 T N -0.178 114.238 114.554 -0.231 0.000 2.881 14 T HA 0.172 4.225 4.350 -0.494 0.000 0.290 14 T C -0.410 173.804 174.700 -0.809 0.000 1.000 14 T CA -1.950 59.858 62.100 -0.486 0.000 0.978 14 T CB 2.246 70.902 68.868 -0.355 0.000 0.997 14 T HN -0.828 7.181 8.240 -0.283 0.062 0.443 15 R N 4.975 124.822 120.500 -1.089 0.000 2.115 15 R HA -0.150 4.010 4.340 -0.301 0.000 0.226 15 R C 0.199 176.363 176.300 -0.227 0.000 1.100 15 R CA 1.705 57.420 56.100 -0.641 0.000 0.980 15 R CB -0.099 29.762 30.300 -0.731 0.000 0.875 15 R HN 0.222 7.749 8.270 -1.239 0.000 0.445 16 D N 0.544 120.764 120.400 -0.300 0.000 2.638 16 D HA 0.101 4.692 4.640 -0.081 0.000 0.245 16 D C -1.497 174.685 176.300 -0.196 0.000 1.176 16 D CA -0.636 53.262 54.000 -0.170 0.000 0.996 16 D CB 0.220 40.927 40.800 -0.154 0.000 1.012 16 D HN -0.502 7.604 8.370 -0.399 0.025 0.515 17 V N 2.392 122.183 119.914 -0.206 0.000 2.530 17 V HA 0.051 3.990 4.120 -0.301 0.000 0.282 17 V C -0.560 175.434 176.094 -0.167 0.000 1.048 17 V CA -0.349 61.792 62.300 -0.265 0.000 0.997 17 V CB 2.092 33.667 31.823 -0.413 0.000 0.987 17 V HN -0.606 7.487 8.190 -0.110 0.032 0.477 18 D N 9.797 130.086 120.400 -0.184 0.000 2.801 18 D HA 0.024 4.595 4.640 -0.115 0.000 0.232 18 D C 0.029 176.200 176.300 -0.214 0.000 1.128 18 D CA 0.703 54.609 54.000 -0.156 0.000 1.003 18 D CB -1.846 38.872 40.800 -0.137 0.000 1.110 18 D HN 0.428 8.675 8.370 -0.205 0.000 0.477 19 c N 1.222 119.688 118.600 -0.222 0.000 2.419 19 c HA -0.376 3.920 4.570 -0.457 0.000 0.281 19 c C 0.912 174.786 174.090 -0.361 0.000 1.336 19 c CA 2.827 58.957 56.329 -0.332 0.000 1.770 19 c CB -0.313 42.059 42.510 -0.230 0.000 1.929 19 c HN -0.090 7.973 8.230 -0.158 0.073 0.509 20 D N -1.355 118.925 120.400 -0.200 0.000 2.182 20 D HA -0.317 4.391 4.640 0.113 0.000 0.201 20 D C 1.013 177.303 176.300 -0.017 0.000 0.986 20 D CA 3.385 57.384 54.000 -0.003 0.000 0.847 20 D CB 0.275 41.128 40.800 0.088 0.000 0.942 20 D HN 0.440 8.699 8.370 -0.149 0.021 0.467 21 N N -1.782 116.855 118.700 -0.106 0.000 2.305 21 N HA -0.154 4.551 4.740 -0.058 0.000 0.179 21 N C 2.092 177.494 175.510 -0.179 0.000 1.019 21 N CA 1.984 54.969 53.050 -0.108 0.000 0.869 21 N CB 0.967 39.388 38.487 -0.110 0.000 1.000 21 N HN -0.546 7.604 8.380 -0.139 0.147 0.431 22 I N 2.091 122.474 120.570 -0.311 0.000 2.335 22 I HA -0.372 3.580 4.170 -0.364 0.000 0.251 22 I C 1.385 177.197 176.117 -0.509 0.000 1.129 22 I CA 3.648 64.655 61.300 -0.488 0.000 1.402 22 I CB 0.279 37.810 38.000 -0.782 0.000 1.069 22 I HN 0.445 8.466 8.210 -0.315 0.000 0.424 23 M N -1.623 117.751 119.600 -0.376 0.000 2.446 23 M HA -0.205 4.181 4.480 -0.157 0.000 0.263 23 M C 1.058 177.357 176.300 -0.001 0.000 1.066 23 M CA 1.636 56.852 55.300 -0.139 0.000 1.087 23 M CB -1.630 31.007 32.600 0.061 0.000 1.406 23 M HN -0.332 7.725 8.290 -0.315 0.044 0.459 24 S N -0.269 115.410 115.700 -0.035 0.000 2.522 24 S HA 0.053 4.551 4.470 0.047 0.000 0.227 24 S C 0.830 175.438 174.600 0.014 0.000 0.986 24 S CA 1.238 59.443 58.200 0.009 0.000 0.929 24 S CB -0.173 63.022 63.200 -0.008 0.000 0.769 24 S HN -0.477 7.725 8.310 -0.089 0.055 0.529 25 T N 4.215 118.758 114.554 -0.018 0.000 2.832 25 T HA 0.015 4.376 4.350 0.018 0.000 0.296 25 T C 0.465 175.234 174.700 0.115 0.000 0.968 25 T CA 0.777 62.888 62.100 0.017 0.000 1.107 25 T CB 0.863 69.707 68.868 -0.040 0.000 0.916 25 T HN -0.246 7.767 8.240 -0.086 0.175 0.517 26 N N 5.776 124.553 118.700 0.129 0.000 2.430 26 N HA -0.327 4.569 4.740 0.259 0.000 0.186 26 N C 1.373 177.068 175.510 0.308 0.000 1.032 26 N CA 2.735 55.907 53.050 0.203 0.000 0.893 26 N CB -0.042 38.514 38.487 0.114 0.000 0.957 26 N HN 0.583 9.014 8.380 0.085 0.000 0.442 27 L N -1.080 120.287 121.223 0.239 0.000 2.013 27 L HA -0.303 4.152 4.340 0.192 0.000 0.212 27 L C 1.379 178.379 176.870 0.218 0.000 1.073 27 L CA 3.345 58.335 54.840 0.249 0.000 0.753 27 L CB 0.064 42.286 42.059 0.272 0.000 0.890 27 L HN -0.230 8.064 8.230 0.176 0.042 0.432 28 F N -6.342 113.542 119.950 -0.111 0.000 2.582 28 F HA 0.033 4.339 4.527 -0.367 0.000 0.290 28 F C -0.303 175.182 175.800 -0.525 0.000 1.115 28 F CA 0.545 58.365 58.000 -0.299 0.000 1.445 28 F CB 0.935 39.813 39.000 -0.203 0.000 1.126 28 F HN -0.395 8.194 8.300 0.482 0.000 0.574 29 H N -3.619 115.575 119.070 0.206 0.000 2.506 29 H HA -0.437 4.182 4.556 0.104 0.000 0.323 29 H C -0.135 175.273 175.328 0.132 0.000 1.076 29 H CA 0.235 56.358 56.048 0.126 0.000 1.108 29 H CB -3.556 26.257 29.762 0.085 0.000 1.569 29 H HN 0.199 8.460 8.280 0.236 0.161 0.399 30 c N -1.710 116.986 118.600 0.161 0.000 3.690 30 c HA -0.353 4.356 4.570 0.233 0.000 0.295 30 c C -0.610 173.577 174.090 0.161 0.000 1.283 30 c CA 1.069 57.504 56.329 0.177 0.000 2.212 30 c CB -1.864 40.729 42.510 0.139 0.000 1.407 30 c HN 0.517 8.732 8.230 0.159 0.111 0.595 31 K N 3.455 123.942 120.400 0.145 0.000 2.102 31 K HA 0.091 4.442 4.320 0.051 0.000 0.244 31 K C -0.070 176.670 176.600 0.233 0.000 1.021 31 K CA -0.551 55.790 56.287 0.091 0.000 0.913 31 K CB 1.575 34.048 32.500 -0.045 0.000 1.062 31 K HN -0.124 8.231 8.250 0.176 0.000 0.485 32 D N -4.053 116.446 120.400 0.165 0.000 2.201 32 D HA -0.219 4.524 4.640 0.172 0.000 0.209 32 D C -0.690 175.756 176.300 0.244 0.000 0.961 32 D CA 2.457 56.565 54.000 0.180 0.000 0.861 32 D CB 0.613 41.473 40.800 0.100 0.000 0.997 32 D HN 0.399 8.834 8.370 0.109 0.000 0.486 33 K N -3.825 116.671 120.400 0.159 0.000 2.543 33 K HA 0.882 5.682 4.320 0.163 -0.382 0.255 33 K C -1.472 175.160 176.600 0.053 0.000 0.934 33 K CA -1.749 54.614 56.287 0.126 0.000 0.810 33 K CB 2.921 35.488 32.500 0.111 0.000 1.315 33 K HN -0.595 7.723 8.250 0.114 0.000 0.433 34 N N 3.141 121.849 118.700 0.013 0.000 2.369 34 N HA 0.218 4.965 4.740 0.011 0.000 0.287 34 N C -1.449 174.039 175.510 -0.037 0.000 1.067 34 N CA -0.302 52.717 53.050 -0.051 0.000 0.888 34 N CB 3.502 41.821 38.487 -0.280 0.000 1.616 34 N HN 0.020 8.412 8.380 0.020 0.000 0.482 35 T N 6.174 120.713 114.554 -0.025 0.000 2.909 35 T HA 0.848 5.362 4.350 -0.155 -0.257 0.289 35 T C -0.579 173.959 174.700 -0.269 0.000 1.005 35 T CA -0.280 61.725 62.100 -0.158 0.000 1.084 35 T CB 1.031 69.835 68.868 -0.107 0.000 0.975 35 T HN 0.068 8.360 8.240 0.088 0.000 0.509 36 F N 1.492 121.295 119.950 -0.246 0.000 2.541 36 F HA 0.393 4.710 4.527 -0.351 0.000 0.331 36 F C -2.560 173.063 175.800 -0.295 0.000 1.057 36 F CA -2.894 54.944 58.000 -0.271 0.000 0.975 36 F CB 2.600 41.515 39.000 -0.141 0.000 1.246 36 F HN -0.016 7.923 8.300 -0.601 0.000 0.484 37 I N -0.830 119.787 120.570 0.079 0.000 2.390 37 I HA 0.185 4.319 4.170 -0.060 0.000 0.283 37 I C -1.768 174.549 176.117 0.333 0.000 1.016 37 I CA -0.859 60.440 61.300 -0.002 0.000 1.151 37 I CB 1.402 39.160 38.000 -0.403 0.000 1.293 37 I HN 0.924 9.063 8.210 0.062 0.108 0.458 38 Y N 10.768 131.357 120.300 0.481 0.000 2.600 38 Y HA 0.308 5.136 4.550 0.160 -0.182 0.351 38 Y C -2.237 173.876 175.900 0.354 0.000 1.042 38 Y CA -1.157 57.156 58.100 0.355 0.000 1.333 38 Y CB -0.587 38.155 38.460 0.470 0.000 1.172 38 Y HN -0.197 8.547 8.280 0.774 0.000 0.517 39 S N 5.970 121.645 115.700 -0.042 0.000 2.625 39 S HA 0.157 4.585 4.470 -0.072 0.000 0.271 39 S C -1.691 172.913 174.600 0.006 0.000 1.161 39 S CA -1.156 57.060 58.200 0.027 0.000 0.820 39 S CB 3.093 66.473 63.200 0.301 0.000 1.137 39 S HN -0.560 7.759 8.310 0.016 0.000 0.470 40 R N 2.151 122.698 120.500 0.078 0.000 2.490 40 R HA 0.171 4.550 4.340 0.065 0.000 0.280 40 R C -0.527 175.894 176.300 0.201 0.000 1.077 40 R CA -2.287 53.878 56.100 0.109 0.000 1.065 40 R CB 0.817 31.181 30.300 0.108 0.000 1.003 40 R HN 0.292 8.626 8.270 0.106 0.000 0.470 41 P HA -0.156 4.488 4.420 0.373 0.000 0.217 41 P C 0.807 178.466 177.300 0.599 0.000 1.150 41 P CA 2.305 65.661 63.100 0.426 0.000 0.832 41 P CB 0.192 32.122 31.700 0.384 0.000 0.787 42 E N -0.440 119.981 120.200 0.369 0.000 2.031 42 E HA -0.160 4.309 4.350 0.198 0.000 0.193 42 E C -0.826 175.894 176.600 0.199 0.000 0.994 42 E CA 4.644 61.184 56.400 0.234 0.000 0.800 42 E CB -2.413 27.380 29.700 0.154 0.000 0.752 42 E HN 0.391 8.900 8.360 0.294 0.027 0.447 43 P HA -0.200 4.343 4.420 0.206 0.000 0.217 43 P C 1.236 178.695 177.300 0.264 0.000 1.148 43 P CA 2.768 66.029 63.100 0.268 0.000 0.828 43 P CB -0.483 31.445 31.700 0.381 0.000 0.783 44 V N -2.544 117.545 119.914 0.292 0.000 2.307 44 V HA -0.397 3.810 4.120 0.144 0.000 0.245 44 V C 2.137 178.365 176.094 0.222 0.000 1.045 44 V CA 3.788 66.255 62.300 0.280 0.000 1.024 44 V CB -0.223 31.882 31.823 0.470 0.000 0.651 44 V HN -0.942 7.342 8.190 0.346 0.114 0.449 45 K N 0.222 120.744 120.400 0.203 0.000 2.147 45 K HA -0.287 3.997 4.320 -0.060 0.000 0.205 45 K C 2.151 178.706 176.600 -0.076 0.000 1.049 45 K CA 2.782 59.027 56.287 -0.071 0.000 0.936 45 K CB -0.151 32.063 32.500 -0.476 0.000 0.722 45 K HN -0.125 8.312 8.250 0.311 0.000 0.446 46 A N -1.531 121.282 122.820 -0.010 0.000 2.024 46 A HA -0.255 4.038 4.320 -0.046 0.000 0.220 46 A C 2.004 179.573 177.584 -0.026 0.000 1.164 46 A CA 2.770 54.798 52.037 -0.015 0.000 0.643 46 A CB -0.667 18.351 19.000 0.030 0.000 0.806 46 A HN -0.343 7.709 8.150 0.049 0.127 0.451 47 I N -2.505 118.048 120.570 -0.027 0.000 2.361 47 I HA -0.407 3.728 4.170 -0.058 0.000 0.251 47 I C 0.894 176.974 176.117 -0.062 0.000 1.133 47 I CA 2.734 63.998 61.300 -0.060 0.000 1.413 47 I CB -0.231 37.704 38.000 -0.108 0.000 1.073 47 I HN -0.533 7.642 8.210 -0.005 0.032 0.424 48 c N -3.253 115.308 118.600 -0.065 0.000 2.625 48 c HA 0.034 4.566 4.570 -0.064 0.000 0.285 48 c C -0.610 173.435 174.090 -0.076 0.000 1.279 48 c CA -1.661 54.623 56.329 -0.074 0.000 1.698 48 c CB -2.019 40.435 42.510 -0.093 0.000 1.821 48 c HN -0.154 7.868 8.230 -0.064 0.169 0.600 49 K N 1.598 121.958 120.400 -0.068 0.000 2.402 49 K HA -0.284 4.136 4.320 -0.075 -0.145 0.285 49 K C 0.734 177.303 176.600 -0.052 0.000 1.054 49 K CA 2.045 58.294 56.287 -0.063 0.000 1.001 49 K CB -0.244 32.225 32.500 -0.052 0.000 0.946 49 K HN -0.745 7.377 8.250 -0.062 0.091 0.473 50 G N 3.942 112.711 108.800 -0.052 0.000 2.213 50 G HA2 -0.234 3.702 3.960 -0.040 0.000 0.226 50 G HA3 -0.234 3.703 3.960 -0.038 0.000 0.226 50 G C -0.371 174.504 174.900 -0.042 0.000 0.992 50 G CA -0.198 44.877 45.100 -0.042 0.000 0.632 50 G HN 0.073 8.521 8.290 -0.058 -0.193 0.511 51 I N 3.503 124.044 120.570 -0.048 0.000 2.308 51 I HA 0.073 4.220 4.170 -0.038 0.000 0.293 51 I C -0.915 175.176 176.117 -0.044 0.000 1.078 51 I CA -1.311 59.963 61.300 -0.044 0.000 1.292 51 I CB -1.698 36.273 38.000 -0.047 0.000 1.423 51 I HN -0.141 7.849 8.210 -0.055 0.187 0.493 52 I N 8.223 128.772 120.570 -0.036 0.000 2.685 52 I HA -0.010 4.137 4.170 -0.038 0.000 0.251 52 I C -1.306 174.795 176.117 -0.027 0.000 1.102 52 I CA 0.645 61.925 61.300 -0.033 0.000 1.442 52 I CB 1.025 39.008 38.000 -0.028 0.000 1.194 52 I HN -0.118 8.073 8.210 -0.032 0.000 0.448 53 A N -0.971 121.835 122.820 -0.024 0.000 2.332 53 A HA 0.059 4.368 4.320 -0.018 0.000 0.258 53 A C -0.790 176.782 177.584 -0.020 0.000 1.087 53 A CA -0.592 51.433 52.037 -0.020 0.000 0.802 53 A CB 0.617 19.606 19.000 -0.018 0.000 1.042 53 A HN -0.223 7.913 8.150 -0.024 0.000 0.489 54 S N 0.806 116.495 115.700 -0.018 0.000 2.437 54 S HA 0.100 4.815 4.470 -0.015 -0.255 0.304 54 S C -0.303 174.288 174.600 -0.015 0.000 1.167 54 S CA 0.506 58.697 58.200 -0.016 0.000 1.106 54 S CB -0.666 62.523 63.200 -0.018 0.000 1.099 54 S HN 0.289 8.589 8.310 -0.017 0.000 0.524 55 K N 4.505 124.898 120.400 -0.013 0.000 2.546 55 K HA 0.425 4.741 4.320 -0.007 0.000 0.264 55 K C -2.359 174.235 176.600 -0.010 0.000 0.937 55 K CA -2.145 54.135 56.287 -0.011 0.000 0.833 55 K CB 3.006 35.495 32.500 -0.017 0.000 1.378 55 K HN 0.344 8.585 8.250 -0.016 0.000 0.432 56 N N 1.996 120.693 118.700 -0.006 0.000 2.508 56 N HA 0.340 5.218 4.740 -0.005 -0.141 0.264 56 N C -0.429 175.061 175.510 -0.033 0.000 1.216 56 N CA -0.304 52.738 53.050 -0.014 0.000 0.943 56 N CB 0.574 39.050 38.487 -0.019 0.000 1.113 56 N HN 0.214 8.591 8.380 -0.005 0.000 0.447 57 V N 1.118 121.005 119.914 -0.044 0.000 2.876 57 V HA 0.176 4.262 4.120 -0.057 0.000 0.312 57 V C -1.478 174.561 176.094 -0.093 0.000 1.085 57 V CA -1.606 60.657 62.300 -0.062 0.000 0.945 57 V CB 3.881 35.666 31.823 -0.063 0.000 1.017 57 V HN 0.775 8.834 8.190 -0.037 0.108 0.428 58 L N 4.651 125.813 121.223 -0.102 0.000 2.276 58 L HA 0.274 4.697 4.340 -0.154 -0.176 0.286 58 L C 0.432 177.187 176.870 -0.190 0.000 1.061 58 L CA -0.947 53.811 54.840 -0.136 0.000 0.807 58 L CB 1.440 43.444 42.059 -0.091 0.000 1.177 58 L HN 0.371 8.552 8.230 -0.082 0.000 0.429 59 T N 6.472 120.821 114.554 -0.341 0.000 2.934 59 T HA -0.146 3.994 4.350 -0.351 0.000 0.306 59 T C 0.283 174.890 174.700 -0.154 0.000 1.042 59 T CA 1.798 63.670 62.100 -0.380 0.000 1.145 59 T CB 0.776 69.195 68.868 -0.747 0.000 0.982 59 T HN 0.470 8.344 8.240 -0.426 0.111 0.544 60 T N 3.245 117.753 114.554 -0.076 0.000 3.067 60 T HA 0.081 4.407 4.350 -0.039 0.000 0.261 60 T C -0.958 173.746 174.700 0.006 0.000 1.110 60 T CA 1.633 63.717 62.100 -0.028 0.000 1.113 60 T CB 0.510 69.367 68.868 -0.018 0.000 0.917 60 T HN 0.220 8.414 8.240 -0.076 0.000 0.499 61 S N -0.277 115.468 115.700 0.076 0.000 2.648 61 S HA 0.119 4.580 4.470 -0.016 0.000 0.305 61 S C -1.887 172.783 174.600 0.117 0.000 1.094 61 S CA -1.275 56.959 58.200 0.057 0.000 0.983 61 S CB 1.633 64.841 63.200 0.014 0.000 1.101 61 S HN -0.639 7.691 8.310 0.114 0.048 0.514 62 E N 1.389 121.554 120.200 -0.058 0.000 2.197 62 E HA 0.169 4.716 4.350 0.154 -0.105 0.281 62 E C -1.046 175.428 176.600 -0.209 0.000 0.995 62 E CA -0.495 55.898 56.400 -0.012 0.000 0.808 62 E CB 1.077 30.737 29.700 -0.067 0.000 1.093 62 E HN 0.173 8.443 8.360 -0.150 0.000 0.394 63 F N 2.509 122.444 119.950 -0.024 0.000 2.579 63 F HA 0.201 4.591 4.527 -0.229 0.000 0.324 63 F C -0.855 174.916 175.800 -0.048 0.000 1.058 63 F CA -1.136 56.841 58.000 -0.038 0.000 0.944 63 F CB 3.897 43.062 39.000 0.275 0.000 1.245 63 F HN 0.655 9.076 8.300 0.415 0.128 0.477 64 Y N 0.501 121.024 120.300 0.370 0.000 2.584 64 Y HA 0.030 4.840 4.550 0.211 -0.134 0.351 64 Y C -0.887 175.140 175.900 0.212 0.000 1.030 64 Y CA 0.101 58.392 58.100 0.318 0.000 1.332 64 Y CB -1.523 37.239 38.460 0.503 0.000 1.148 64 Y HN 0.651 9.031 8.280 0.167 0.000 0.528 65 L N 3.643 124.911 121.223 0.075 0.000 2.408 65 L HA 0.523 4.503 4.340 -0.818 -0.131 0.268 65 L C -1.074 175.472 176.870 -0.541 0.000 0.986 65 L CA -1.310 53.291 54.840 -0.400 0.000 0.820 65 L CB 3.838 45.809 42.059 -0.148 0.000 1.303 65 L HN 0.876 9.194 8.230 0.147 0.000 0.411 66 S N 0.734 115.754 115.700 -1.133 0.000 2.526 66 S HA 0.713 5.240 4.470 -0.251 -0.208 0.293 66 S C -1.592 172.812 174.600 -0.327 0.000 1.092 66 S CA -1.954 55.936 58.200 -0.517 0.000 0.980 66 S CB 3.049 66.140 63.200 -0.181 0.000 1.048 66 S HN 0.240 7.230 8.310 -2.200 0.000 0.483 67 D N 6.872 127.205 120.400 -0.111 0.000 2.344 67 D HA 0.398 5.162 4.640 -0.047 -0.152 0.239 67 D C -0.668 175.639 176.300 0.012 0.000 1.064 67 D CA -0.062 53.918 54.000 -0.032 0.000 0.829 67 D CB 2.517 43.323 40.800 0.011 0.000 1.129 67 D HN 0.241 8.463 8.370 -0.074 0.103 0.506 68 c N 5.393 123.995 118.600 0.004 0.000 2.227 68 c HA 0.464 5.206 4.570 0.006 -0.169 0.333 68 c C -0.666 173.501 174.090 0.129 0.000 1.145 68 c CA -2.071 54.240 56.329 -0.030 0.000 1.643 68 c CB -1.816 40.505 42.510 -0.314 0.000 2.185 68 c HN 0.250 8.479 8.230 -0.001 0.000 0.497 69 N N 4.263 123.092 118.700 0.215 0.000 2.425 69 N HA 0.528 5.553 4.740 0.239 -0.141 0.268 69 N C -0.978 174.728 175.510 0.326 0.000 0.991 69 N CA -0.258 52.938 53.050 0.243 0.000 0.931 69 N CB 2.842 41.408 38.487 0.131 0.000 1.130 69 N HN -0.090 8.391 8.380 0.168 0.000 0.493 70 V N 7.532 127.605 119.914 0.265 0.000 2.585 70 V HA -0.072 3.939 4.120 -0.408 -0.136 0.296 70 V C 0.808 176.860 176.094 -0.071 0.000 1.035 70 V CA 0.341 62.568 62.300 -0.120 0.000 1.084 70 V CB 0.762 32.429 31.823 -0.259 0.000 0.953 70 V HN 0.618 8.974 8.190 0.277 0.000 0.483 71 T N 8.575 123.062 114.554 -0.111 0.000 2.753 71 T HA 0.068 4.407 4.350 -0.019 0.000 0.309 71 T C 0.541 175.201 174.700 -0.066 0.000 1.043 71 T CA -0.252 61.814 62.100 -0.056 0.000 0.964 71 T CB 0.464 69.306 68.868 -0.042 0.000 1.206 71 T HN 0.800 8.811 8.240 -0.187 0.116 0.528 72 S N -0.984 114.692 115.700 -0.041 0.000 2.419 72 S HA -0.183 4.267 4.470 -0.033 0.000 0.233 72 S C 0.038 174.607 174.600 -0.051 0.000 1.016 72 S CA 1.960 60.138 58.200 -0.037 0.000 0.974 72 S CB -0.399 62.788 63.200 -0.022 0.000 0.786 72 S HN 0.221 8.514 8.310 -0.028 0.000 0.492 73 R N 1.515 121.977 120.500 -0.063 0.000 2.570 73 R HA 0.076 4.385 4.340 -0.052 0.000 0.277 73 R C -1.683 174.552 176.300 -0.108 0.000 1.039 73 R CA -1.548 54.509 56.100 -0.071 0.000 1.065 73 R CB -0.474 29.785 30.300 -0.067 0.000 0.964 73 R HN -0.494 7.721 8.270 -0.057 0.020 0.428 74 P HA -0.104 4.259 4.420 -0.094 0.000 0.269 74 P C -0.510 176.710 177.300 -0.133 0.000 1.252 74 P CA 0.513 63.558 63.100 -0.092 0.000 0.780 74 P CB -0.889 30.780 31.700 -0.050 0.000 0.829 75 c N 2.348 120.814 118.600 -0.222 0.000 4.417 75 c HA -0.379 3.931 4.570 -0.434 0.000 0.284 75 c C -1.739 172.081 174.090 -0.451 0.000 1.379 75 c CA 0.957 57.101 56.329 -0.309 0.000 1.918 75 c CB -1.339 41.125 42.510 -0.077 0.000 1.280 75 c HN 0.688 8.783 8.230 -0.225 0.000 0.783 76 K N -2.644 117.477 120.400 -0.465 0.000 2.207 76 K HA 0.702 5.082 4.320 -0.146 -0.147 0.255 76 K C -0.577 175.781 176.600 -0.404 0.000 0.941 76 K CA -2.758 53.348 56.287 -0.302 0.000 0.825 76 K CB 1.103 33.535 32.500 -0.113 0.000 1.119 76 K HN -0.798 7.169 8.250 -0.385 0.052 0.430 77 Y N 0.752 121.056 120.300 0.007 0.000 2.693 77 Y HA 0.474 5.160 4.550 0.018 -0.126 0.331 77 Y C -1.063 174.845 175.900 0.013 0.000 1.092 77 Y CA -1.525 56.584 58.100 0.015 0.000 1.131 77 Y CB 4.051 42.523 38.460 0.022 0.000 1.318 77 Y HN -0.355 8.211 8.280 0.209 -0.160 0.510 78 K N -2.510 118.022 120.400 0.221 0.000 2.318 78 K HA 0.347 4.729 4.320 0.104 0.000 0.249 78 K C -1.261 175.407 176.600 0.113 0.000 0.942 78 K CA -1.212 55.151 56.287 0.127 0.000 0.808 78 K CB 2.542 35.094 32.500 0.086 0.000 1.189 78 K HN 0.227 8.638 8.250 0.268 0.000 0.428 79 L N 2.478 123.745 121.223 0.073 0.000 2.272 79 L HA 0.228 4.733 4.340 0.053 -0.133 0.289 79 L C -0.502 176.395 176.870 0.045 0.000 1.032 79 L CA -0.777 54.095 54.840 0.054 0.000 0.810 79 L CB 1.527 43.612 42.059 0.044 0.000 1.205 79 L HN 0.268 8.536 8.230 0.064 0.000 0.422 80 K N 6.417 126.839 120.400 0.036 0.000 2.334 80 K HA 0.262 4.601 4.320 0.032 0.000 0.265 80 K C -1.500 175.106 176.600 0.011 0.000 1.039 80 K CA -1.001 55.303 56.287 0.028 0.000 0.920 80 K CB 1.183 33.701 32.500 0.029 0.000 1.160 80 K HN 0.286 8.556 8.250 0.034 0.000 0.451 81 K N 7.467 127.882 120.400 0.025 0.000 2.234 81 K HA 0.103 4.421 4.320 -0.003 0.000 0.277 81 K C -1.108 175.520 176.600 0.048 0.000 1.038 81 K CA -0.109 56.196 56.287 0.030 0.000 0.888 81 K CB 0.921 33.452 32.500 0.052 0.000 1.091 81 K HN 0.408 8.677 8.250 0.032 0.000 0.467 82 S N 5.600 121.329 115.700 0.048 0.000 2.595 82 S HA 0.323 4.842 4.470 0.082 0.000 0.281 82 S C -1.664 173.014 174.600 0.129 0.000 1.117 82 S CA -1.003 57.242 58.200 0.075 0.000 0.873 82 S CB 3.967 67.197 63.200 0.050 0.000 1.108 82 S HN 0.991 9.206 8.310 0.010 0.101 0.477 83 T N 3.650 118.281 114.554 0.129 0.000 2.934 83 T HA 0.748 5.451 4.350 0.135 -0.272 0.328 83 T C -0.987 173.762 174.700 0.082 0.000 1.068 83 T CA -0.579 61.589 62.100 0.114 0.000 1.018 83 T CB 1.091 70.018 68.868 0.100 0.000 1.009 83 T HN 0.269 8.572 8.240 0.106 0.000 0.471 84 N N 5.662 124.438 118.700 0.127 0.000 2.934 84 N HA 0.398 5.190 4.740 0.087 0.000 0.253 84 N C -2.029 173.614 175.510 0.223 0.000 1.466 84 N CA -1.017 52.112 53.050 0.133 0.000 0.858 84 N CB 3.500 42.058 38.487 0.118 0.000 1.459 84 N HN 0.014 8.499 8.380 0.174 0.000 0.532 85 K N -0.937 119.557 120.400 0.155 0.000 2.098 85 K HA 0.384 4.901 4.320 0.157 -0.102 0.257 85 K C -1.333 175.354 176.600 0.144 0.000 0.999 85 K CA -0.591 55.756 56.287 0.100 0.000 0.924 85 K CB 1.452 33.943 32.500 -0.015 0.000 1.028 85 K HN 0.293 8.603 8.250 0.100 0.000 0.466 86 F N -5.185 114.811 119.950 0.077 0.000 2.620 86 F HA 0.418 4.966 4.527 0.036 0.000 0.320 86 F C -2.330 173.448 175.800 -0.037 0.000 1.069 86 F CA -2.604 55.434 58.000 0.064 0.000 0.953 86 F CB 2.986 42.157 39.000 0.285 0.000 1.322 86 F HN 0.004 7.871 8.300 -0.723 0.000 0.479 87 A N -0.879 121.977 122.820 0.060 0.000 2.288 87 A HA 1.057 5.589 4.320 -0.072 -0.255 0.320 87 A C -1.485 176.071 177.584 -0.047 0.000 1.217 87 A CA -2.294 49.704 52.037 -0.065 0.000 0.840 87 A CB 1.531 20.447 19.000 -0.141 0.000 1.179 87 A HN 0.190 8.325 8.150 -0.025 0.000 0.504 88 V N -1.667 118.277 119.914 0.051 0.000 2.735 88 V HA 0.827 5.044 4.120 -0.010 -0.104 0.310 88 V C -0.727 175.379 176.094 0.020 0.000 1.061 88 V CA -3.121 59.225 62.300 0.076 0.000 0.913 88 V CB 3.354 35.324 31.823 0.244 0.000 1.005 88 V HN 0.666 8.864 8.190 0.013 0.000 0.428 89 T N 6.669 121.250 114.554 0.044 0.000 2.737 89 T HA 0.030 4.619 4.350 0.034 -0.219 0.296 89 T C -0.780 173.929 174.700 0.015 0.000 0.922 89 T CA 1.209 63.346 62.100 0.063 0.000 1.079 89 T CB -0.228 68.740 68.868 0.167 0.000 0.892 89 T HN 0.515 8.663 8.240 0.050 0.122 0.514 90 c N 7.179 125.770 118.600 -0.014 0.000 2.391 90 c HA 0.753 5.479 4.570 -0.056 -0.189 0.339 90 c C -1.410 172.661 174.090 -0.031 0.000 1.205 90 c CA -1.912 54.392 56.329 -0.041 0.000 1.937 90 c CB 1.970 44.445 42.510 -0.058 0.000 2.341 90 c HN 0.655 8.878 8.230 -0.013 0.000 0.516 91 E N 0.874 121.053 120.200 -0.035 0.000 2.304 91 E HA 0.227 4.672 4.350 -0.027 -0.111 0.277 91 E C -0.744 175.836 176.600 -0.033 0.000 0.898 91 E CA -0.809 55.576 56.400 -0.026 0.000 0.764 91 E CB 3.710 33.404 29.700 -0.010 0.000 1.216 91 E HN 0.529 8.761 8.360 -0.044 0.102 0.419 92 N N 7.382 126.060 118.700 -0.037 0.000 2.747 92 N HA -0.518 4.197 4.740 -0.042 0.000 0.249 92 N C -0.575 174.888 175.510 -0.078 0.000 1.107 92 N CA 1.261 54.283 53.050 -0.046 0.000 0.707 92 N CB -1.152 37.316 38.487 -0.032 0.000 1.054 92 N HN 1.114 9.344 8.380 -0.032 0.131 0.555 93 Q N -9.395 110.356 119.800 -0.082 0.000 2.487 93 Q HA -0.442 4.048 4.340 -0.095 -0.206 0.279 93 Q C -1.721 174.176 176.000 -0.171 0.000 1.228 93 Q CA 1.158 56.893 55.803 -0.113 0.000 0.873 93 Q CB -2.218 26.451 28.738 -0.114 0.000 1.260 93 Q HN 0.060 8.266 8.270 -0.065 0.025 0.471 94 A N -3.380 119.354 122.820 -0.142 0.000 2.422 94 A HA 0.477 4.634 4.320 -0.272 0.000 0.302 94 A C -3.289 174.229 177.584 -0.109 0.000 1.041 94 A CA -2.371 49.568 52.037 -0.164 0.000 0.708 94 A CB 2.341 21.269 19.000 -0.121 0.000 1.257 94 A HN -0.644 7.309 8.150 -0.097 0.139 0.414 95 P HA 0.291 4.754 4.420 -0.212 -0.170 0.282 95 P C -0.731 176.176 177.300 -0.656 0.000 1.274 95 P CA -0.477 62.381 63.100 -0.405 0.000 0.770 95 P CB -0.350 31.023 31.700 -0.545 0.000 0.867 96 V N -3.965 115.804 119.914 -0.241 0.000 3.562 96 V HA 0.311 4.421 4.120 -0.016 0.000 0.270 96 V C -1.175 175.032 176.094 0.189 0.000 1.418 96 V CA -0.511 61.781 62.300 -0.014 0.000 1.033 96 V CB 2.406 34.270 31.823 0.069 0.000 0.820 96 V HN 0.295 8.416 8.190 -0.115 0.000 0.441 97 H N 0.363 119.447 119.070 0.024 0.000 2.806 97 H HA 0.274 4.896 4.556 0.110 0.000 0.367 97 H C -2.484 172.892 175.328 0.080 0.000 1.136 97 H CA -1.497 54.592 56.048 0.067 0.000 1.178 97 H CB 3.802 33.579 29.762 0.025 0.000 1.718 97 H HN -0.714 7.618 8.280 0.086 0.000 0.540 98 F N 6.679 126.239 119.950 -0.649 0.000 2.420 98 F HA 0.148 4.481 4.527 -0.324 0.000 0.342 98 F C -1.542 173.837 175.800 -0.703 0.000 1.113 98 F CA -0.866 56.773 58.000 -0.601 0.000 1.059 98 F CB 1.415 39.911 39.000 -0.839 0.000 1.128 98 F HN 0.445 8.454 8.300 -0.485 0.000 0.475 99 V N 8.053 127.357 119.914 -1.016 0.000 2.672 99 V HA -0.023 3.790 4.120 -0.511 0.000 0.242 99 V C -0.185 175.445 176.094 -0.773 0.000 1.059 99 V CA 1.121 63.014 62.300 -0.677 0.000 1.081 99 V CB 1.050 32.661 31.823 -0.353 0.000 0.752 99 V HN 1.003 8.482 8.190 -1.024 0.096 0.472 100 G N -2.859 105.157 108.800 -1.307 0.000 2.321 100 G HA2 -0.048 3.419 3.960 -0.822 0.000 0.339 100 G HA3 -0.048 3.686 3.960 -0.376 0.000 0.339 100 G C -2.426 172.260 174.900 -0.356 0.000 1.518 100 G CA -0.531 44.096 45.100 -0.788 0.000 0.994 100 G HN -0.788 6.493 8.290 -1.683 0.000 0.668 101 V N -1.471 118.455 119.914 0.021 0.000 2.488 101 V HA 0.106 4.310 4.120 0.140 0.000 0.277 101 V C 0.328 176.446 176.094 0.040 0.000 1.046 101 V CA -0.384 61.986 62.300 0.116 0.000 0.986 101 V CB -0.065 31.874 31.823 0.194 0.000 0.989 101 V HN 0.380 8.654 8.190 0.140 0.000 0.475 102 G N 7.800 116.616 108.800 0.027 0.000 1.843 102 G HA2 0.023 3.995 3.960 0.021 0.000 0.278 102 G HA3 0.023 3.979 3.960 -0.006 0.000 0.278 102 G C -1.869 173.030 174.900 -0.001 0.000 1.708 102 G CA 0.861 45.966 45.100 0.009 0.000 0.918 102 G HN 0.566 8.880 8.290 0.040 0.000 0.661 103 S N 0.920 116.623 115.700 0.006 0.000 2.669 103 S HA 0.214 4.678 4.470 -0.009 0.000 0.266 103 S C -1.160 173.442 174.600 0.003 0.000 1.149 103 S CA -0.541 57.658 58.200 -0.001 0.000 0.842 103 S CB 0.974 64.172 63.200 -0.004 0.000 1.160 103 S HN -0.138 8.181 8.310 0.014 0.000 0.487 104 A N 0.000 122.819 122.820 -0.001 0.000 2.254 104 A HA 0.000 4.323 4.320 0.005 0.000 0.244 104 A CA 0.000 52.038 52.037 0.001 0.000 0.836 104 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 104 A HN 0.000 8.146 8.150 -0.007 0.000 0.486