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 1z3r_1_A DATA FIRST_RESID 1 DATA SEQUENCE ISKGLTYTMc DKAKFTWKRA PTDSGHDTVV MEVAFSGTKP cRIPVRAVAH DATA SEQUENCE GAPDVDVAML ITPNPTMENN GGGFIEMQLP PGDNIIYVGE LKHQWFQKG 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 I HA 0.000 4.202 4.170 0.053 0.000 0.288 1 I C 0.000 176.164 176.117 0.078 0.000 1.063 1 I CA 0.000 61.338 61.300 0.064 0.000 1.566 1 I CB 0.000 38.028 38.000 0.047 0.000 1.214 2 S N 3.767 119.526 115.700 0.098 0.000 2.611 2 S HA -0.147 4.353 4.470 0.049 0.000 0.317 2 S C 0.009 174.651 174.600 0.071 0.000 1.208 2 S CA 0.443 58.699 58.200 0.095 0.000 1.217 2 S CB -0.170 63.112 63.200 0.136 0.000 1.085 2 S HN 0.228 8.599 8.310 0.103 0.000 0.529 3 K N 8.385 128.772 120.400 -0.022 0.000 2.307 3 K HA -0.037 4.240 4.320 -0.072 0.000 0.285 3 K C 0.867 177.269 176.600 -0.329 0.000 1.073 3 K CA -0.377 55.845 56.287 -0.109 0.000 0.996 3 K CB -0.964 31.500 32.500 -0.060 0.000 0.994 3 K HN 0.109 8.355 8.250 -0.007 0.000 0.452 4 G N 3.775 112.125 108.800 -0.750 0.000 2.741 4 G HA2 0.084 3.318 3.960 -1.210 0.000 0.301 4 G HA3 0.084 1.926 3.960 -3.530 0.000 0.301 4 G C 0.516 174.987 174.900 -0.716 0.000 0.834 4 G CA -0.625 43.565 45.100 -1.515 0.000 1.683 4 G HN 0.023 7.958 8.290 -0.591 0.000 0.506 5 L N 2.929 123.922 121.223 -0.383 0.000 2.197 5 L HA -0.344 3.897 4.340 -0.165 0.000 0.215 5 L C 0.880 177.662 176.870 -0.147 0.000 1.095 5 L CA 2.750 57.469 54.840 -0.201 0.000 0.764 5 L CB 0.006 41.988 42.059 -0.129 0.000 0.897 5 L HN -0.485 7.537 8.230 -0.346 0.000 0.436 6 T N -8.292 106.169 114.554 -0.155 0.000 3.044 6 T HA 0.019 4.366 4.350 -0.005 0.000 0.260 6 T C -0.237 174.535 174.700 0.120 0.000 1.019 6 T CA -1.157 60.938 62.100 -0.009 0.000 0.921 6 T CB 0.170 69.055 68.868 0.030 0.000 1.053 6 T HN -0.370 7.683 8.240 -0.262 0.030 0.533 7 Y N 3.826 124.124 120.300 -0.003 0.000 2.480 7 Y HA -0.013 4.538 4.550 0.001 0.000 0.338 7 Y C 0.682 176.578 175.900 -0.005 0.000 1.220 7 Y CA -1.206 56.892 58.100 -0.002 0.000 1.430 7 Y CB -0.103 38.355 38.460 -0.003 0.000 1.311 7 Y HN -0.659 7.397 8.280 -0.179 0.116 0.575 8 T N 4.840 119.491 114.554 0.162 0.000 2.900 8 T HA -0.092 4.299 4.350 0.069 0.000 0.307 8 T C 0.265 175.009 174.700 0.073 0.000 1.065 8 T CA 1.345 63.496 62.100 0.085 0.000 1.105 8 T CB 0.587 69.487 68.868 0.054 0.000 0.979 8 T HN 0.285 8.613 8.240 0.146 0.000 0.544 9 M N 1.824 121.452 119.600 0.046 0.000 2.248 9 M HA -0.097 4.567 4.480 0.027 -0.169 0.337 9 M C 0.775 177.092 176.300 0.029 0.000 1.121 9 M CA -1.281 54.039 55.300 0.032 0.000 1.155 9 M CB -0.509 32.107 32.600 0.026 0.000 1.514 9 M HN 0.034 8.348 8.290 0.040 0.000 0.452 10 c N 1.641 120.236 118.600 -0.010 0.000 2.595 10 c HA -0.070 4.490 4.570 -0.017 0.000 0.384 10 c C 0.258 174.413 174.090 0.108 0.000 1.289 10 c CA 0.014 56.297 56.329 -0.076 0.000 2.372 10 c CB -0.082 42.118 42.510 -0.517 0.000 2.593 10 c HN 0.232 8.456 8.230 -0.010 0.000 0.639 11 D N 1.521 122.065 120.400 0.240 0.000 2.450 11 D HA -0.128 4.598 4.640 0.143 0.000 0.247 11 D C 1.250 177.720 176.300 0.282 0.000 1.162 11 D CA 0.716 54.846 54.000 0.216 0.000 0.879 11 D CB 1.142 42.038 40.800 0.160 0.000 1.163 11 D HN 0.307 8.953 8.370 0.461 0.000 0.472 12 K N 5.567 126.096 120.400 0.216 0.000 2.280 12 K HA -0.279 4.233 4.320 0.320 0.000 0.202 12 K C 0.932 177.692 176.600 0.267 0.000 1.047 12 K CA 2.653 59.082 56.287 0.237 0.000 0.942 12 K CB -0.030 32.530 32.500 0.100 0.000 0.739 12 K HN 0.471 8.806 8.250 0.141 0.000 0.457 13 A N -4.486 118.446 122.820 0.187 0.000 2.382 13 A HA 0.163 4.568 4.320 0.142 0.000 0.228 13 A C 0.303 177.934 177.584 0.079 0.000 1.217 13 A CA 0.737 52.849 52.037 0.124 0.000 0.923 13 A CB 0.103 19.140 19.000 0.062 0.000 0.979 13 A HN 0.637 9.258 8.150 0.146 -0.383 0.515 14 K N -1.298 119.118 120.400 0.027 0.000 2.437 14 K HA 0.086 4.309 4.320 -0.163 0.000 0.198 14 K C -1.314 175.177 176.600 -0.182 0.000 1.024 14 K CA -0.605 55.560 56.287 -0.204 0.000 1.148 14 K CB -0.080 32.098 32.500 -0.537 0.000 0.860 14 K HN -0.609 7.802 8.250 0.101 -0.100 0.515 15 F N -0.909 119.113 119.950 0.121 0.000 2.378 15 F HA 0.521 5.313 4.527 0.222 -0.132 0.325 15 F C 0.579 176.334 175.800 -0.076 0.000 1.097 15 F CA -0.292 57.752 58.000 0.074 0.000 1.079 15 F CB 2.240 41.206 39.000 -0.056 0.000 1.240 15 F HN -0.435 7.948 8.300 0.287 0.089 0.519 16 T N -1.067 113.575 114.554 0.147 0.000 2.916 16 T HA 0.202 4.532 4.350 -0.033 0.000 0.305 16 T C -1.547 173.161 174.700 0.014 0.000 1.119 16 T CA -1.562 60.557 62.100 0.032 0.000 1.008 16 T CB 2.495 71.413 68.868 0.084 0.000 1.129 16 T HN 0.753 9.161 8.240 0.280 0.000 0.480 17 W N 4.782 126.148 121.300 0.110 0.000 2.529 17 W HA 0.032 4.826 4.660 0.044 -0.107 0.319 17 W C 0.413 176.967 176.519 0.058 0.000 1.362 17 W CA -0.476 56.904 57.345 0.058 0.000 1.348 17 W CB 0.040 29.513 29.460 0.022 0.000 1.403 17 W HN 0.572 8.851 8.180 0.164 0.000 0.519 18 K N 6.139 126.721 120.400 0.305 0.000 2.155 18 K HA -0.198 4.228 4.320 0.176 0.000 0.203 18 K C 0.087 176.794 176.600 0.178 0.000 1.052 18 K CA 1.802 58.215 56.287 0.209 0.000 0.948 18 K CB 0.962 33.571 32.500 0.182 0.000 0.728 18 K HN 0.220 8.563 8.250 0.332 0.106 0.448 19 R N -2.264 118.354 120.500 0.196 0.000 2.549 19 R HA 0.146 4.501 4.340 0.026 0.000 0.291 19 R C -2.042 174.211 176.300 -0.078 0.000 1.164 19 R CA -0.837 55.300 56.100 0.063 0.000 0.973 19 R CB 3.031 33.374 30.300 0.072 0.000 1.210 19 R HN -0.130 8.215 8.270 0.298 0.104 0.422 20 A N 5.881 128.492 122.820 -0.348 0.000 2.507 20 A HA 0.024 3.347 4.320 -1.662 0.000 0.235 20 A C -1.894 175.141 177.584 -0.915 0.000 1.070 20 A CA -0.681 50.743 52.037 -1.022 0.000 0.768 20 A CB -0.534 17.831 19.000 -1.059 0.000 1.011 20 A HN 0.603 8.615 8.150 -0.231 0.000 0.502 21 P HA -0.092 4.087 4.420 -0.740 -0.204 0.258 21 P C -0.943 175.806 177.300 -0.918 0.000 1.172 21 P CA 0.676 63.233 63.100 -0.904 0.000 0.762 21 P CB -0.213 31.019 31.700 -0.780 0.000 0.764 22 T N 4.177 118.194 114.554 -0.895 0.000 2.812 22 T HA 0.159 3.895 4.350 -1.022 0.000 0.294 22 T C -2.153 172.170 174.700 -0.628 0.000 1.159 22 T CA -2.021 59.631 62.100 -0.747 0.000 1.008 22 T CB 3.325 72.048 68.868 -0.242 0.000 1.289 22 T HN 0.491 8.292 8.240 -0.732 0.000 0.514 23 D N 1.400 121.702 120.400 -0.163 0.000 2.350 23 D HA 0.278 5.095 4.640 0.006 -0.174 0.249 23 D C 1.057 177.376 176.300 0.032 0.000 1.119 23 D CA 0.222 54.251 54.000 0.048 0.000 0.886 23 D CB 1.360 42.318 40.800 0.263 0.000 1.195 23 D HN 0.082 8.488 8.370 0.059 0.000 0.437 24 S N 3.399 119.140 115.700 0.069 0.000 2.603 24 S HA -0.073 4.467 4.470 0.117 0.000 0.229 24 S C 1.573 176.313 174.600 0.233 0.000 0.972 24 S CA 0.989 59.279 58.200 0.150 0.000 0.935 24 S CB 0.824 64.130 63.200 0.177 0.000 0.769 24 S HN 0.707 8.955 8.310 0.067 0.102 0.536 25 G N 1.472 110.327 108.800 0.091 0.000 2.179 25 G HA2 -0.342 3.573 3.960 -0.076 0.000 0.260 25 G HA3 -0.342 3.505 3.960 -0.189 0.000 0.260 25 G C -0.472 174.226 174.900 -0.337 0.000 0.977 25 G CA 1.202 46.233 45.100 -0.114 0.000 0.641 25 G HN 0.486 9.079 8.290 0.091 -0.248 0.533 26 H N -0.257 118.841 119.070 0.047 0.000 2.750 26 H HA 0.262 4.840 4.556 0.038 0.000 0.252 26 H C -1.410 173.948 175.328 0.050 0.000 1.176 26 H CA -1.294 54.778 56.048 0.041 0.000 0.987 26 H CB 0.482 30.263 29.762 0.033 0.000 1.810 26 H HN -0.487 7.867 8.280 0.212 0.054 0.630 27 D N -6.390 114.094 120.400 0.139 0.000 3.046 27 D HA -0.420 4.450 4.640 0.148 -0.141 0.210 27 D C -0.633 175.749 176.300 0.137 0.000 1.124 27 D CA 2.357 56.437 54.000 0.132 0.000 0.986 27 D CB -1.546 39.313 40.800 0.100 0.000 1.118 27 D HN -0.199 8.435 8.370 0.117 -0.194 0.416 28 T N -6.331 108.297 114.554 0.124 0.000 2.944 28 T HA 0.208 4.600 4.350 0.069 0.000 0.284 28 T C -1.123 173.587 174.700 0.016 0.000 1.010 28 T CA -1.608 60.535 62.100 0.071 0.000 1.025 28 T CB 2.657 71.555 68.868 0.050 0.000 1.079 28 T HN -0.738 7.510 8.240 0.149 0.081 0.516 29 V N 2.941 122.802 119.914 -0.088 0.000 2.326 29 V HA 0.650 4.721 4.120 -0.392 -0.186 0.281 29 V C -0.681 175.229 176.094 -0.308 0.000 1.015 29 V CA -1.277 60.838 62.300 -0.310 0.000 0.823 29 V CB 0.488 32.046 31.823 -0.442 0.000 1.009 29 V HN 1.085 9.124 8.190 -0.066 0.111 0.436 30 V N 4.498 124.235 119.914 -0.295 0.000 2.539 30 V HA 0.875 4.977 4.120 -0.331 -0.180 0.292 30 V C -1.339 174.552 176.094 -0.338 0.000 1.045 30 V CA -2.189 59.959 62.300 -0.253 0.000 0.945 30 V CB 1.708 33.539 31.823 0.013 0.000 0.993 30 V HN 0.925 8.918 8.190 -0.328 0.000 0.464 31 M N -0.391 118.993 119.600 -0.360 0.000 2.721 31 M HA 0.632 5.059 4.480 -0.204 -0.069 0.271 31 M C -2.449 173.779 176.300 -0.120 0.000 1.259 31 M CA -0.492 54.674 55.300 -0.223 0.000 0.835 31 M CB 4.913 37.396 32.600 -0.194 0.000 1.689 31 M HN 0.812 8.767 8.290 -0.558 0.000 0.470 32 E N -1.026 119.241 120.200 0.111 0.000 2.352 32 E HA 0.879 5.501 4.350 0.105 -0.209 0.280 32 E C -1.792 174.965 176.600 0.261 0.000 0.930 32 E CA -1.451 55.061 56.400 0.186 0.000 0.765 32 E CB 4.982 34.845 29.700 0.273 0.000 1.219 32 E HN 0.624 8.982 8.360 0.169 0.103 0.434 33 V N -1.087 118.939 119.914 0.187 0.000 3.102 33 V HA 1.056 5.512 4.120 0.202 -0.216 0.312 33 V C -2.404 173.822 176.094 0.220 0.000 1.135 33 V CA -3.619 58.788 62.300 0.178 0.000 1.022 33 V CB 4.216 36.070 31.823 0.051 0.000 1.056 33 V HN 0.920 9.078 8.190 0.153 0.125 0.436 34 A N 0.164 123.126 122.820 0.238 0.000 2.414 34 A HA 0.489 4.944 4.320 0.225 0.000 0.306 34 A C -2.407 175.330 177.584 0.255 0.000 1.054 34 A CA -1.351 50.817 52.037 0.219 0.000 0.724 34 A CB 3.441 22.526 19.000 0.142 0.000 1.267 34 A HN 0.702 8.883 8.150 0.227 0.105 0.418 35 F N 2.968 122.897 119.950 -0.036 0.000 2.573 35 F HA 0.635 5.140 4.527 -0.322 -0.172 0.316 35 F C -1.436 174.239 175.800 -0.208 0.000 1.148 35 F CA -1.455 56.403 58.000 -0.237 0.000 0.940 35 F CB 3.884 42.669 39.000 -0.358 0.000 1.214 35 F HN 0.630 9.056 8.300 0.210 0.000 0.448 36 S N 6.507 121.654 115.700 -0.922 0.000 2.575 36 S HA 0.121 4.325 4.470 -0.444 0.000 0.215 36 S C -0.143 173.922 174.600 -0.892 0.000 0.966 36 S CA 0.591 58.374 58.200 -0.694 0.000 0.911 36 S CB 0.541 63.490 63.200 -0.420 0.000 0.780 36 S HN 0.751 8.428 8.310 -0.873 0.110 0.514 37 G N -0.009 107.735 108.800 -1.760 0.000 2.606 37 G HA2 0.144 3.777 3.960 -0.545 0.000 0.262 37 G HA3 0.144 3.540 3.960 -0.940 0.000 0.262 37 G C -1.186 173.509 174.900 -0.342 0.000 1.394 37 G CA -1.561 42.950 45.100 -0.982 0.000 1.044 37 G HN -0.554 5.514 8.290 -3.609 0.057 0.553 38 T N -1.333 113.237 114.554 0.026 0.000 2.939 38 T HA -0.296 4.054 4.350 -0.001 0.000 0.312 38 T C -0.712 174.079 174.700 0.150 0.000 1.064 38 T CA 1.500 63.648 62.100 0.081 0.000 1.136 38 T CB 0.545 69.458 68.868 0.076 0.000 1.035 38 T HN 0.002 8.278 8.240 0.060 0.000 0.538 39 K N 2.565 122.990 120.400 0.042 0.000 2.413 39 K HA 0.301 4.648 4.320 0.044 0.000 0.257 39 K C -1.420 175.133 176.600 -0.078 0.000 0.946 39 K CA -3.217 53.077 56.287 0.011 0.000 0.823 39 K CB 0.685 33.193 32.500 0.012 0.000 1.109 39 K HN 0.036 8.287 8.250 0.001 0.000 0.427 40 P HA 0.556 5.066 4.420 -0.099 -0.150 0.278 40 P C -1.595 175.648 177.300 -0.096 0.000 1.266 40 P CA -0.594 62.372 63.100 -0.224 0.000 0.807 40 P CB 1.626 32.869 31.700 -0.761 0.000 1.094 41 c N -6.900 111.705 118.600 0.009 0.000 3.311 41 c HA 0.462 5.188 4.570 0.085 -0.104 0.325 41 c C -1.860 172.307 174.090 0.128 0.000 1.352 41 c CA -1.957 54.405 56.329 0.055 0.000 1.308 41 c CB 3.539 46.031 42.510 -0.031 0.000 1.619 41 c HN 0.428 8.690 8.230 0.053 0.000 0.469 42 R N 0.818 121.384 120.500 0.110 0.000 2.265 42 R HA 0.513 5.025 4.340 0.058 -0.137 0.314 42 R C -0.367 175.929 176.300 -0.006 0.000 1.053 42 R CA -1.262 54.869 56.100 0.052 0.000 0.931 42 R CB 1.349 31.672 30.300 0.039 0.000 1.024 42 R HN 0.728 8.941 8.270 0.100 0.117 0.457 43 I N 6.760 127.312 120.570 -0.031 0.000 2.505 43 I HA 0.050 4.228 4.170 0.012 0.000 0.287 43 I C -0.658 175.392 176.117 -0.112 0.000 1.104 43 I CA -1.585 59.667 61.300 -0.081 0.000 1.387 43 I CB -0.340 37.564 38.000 -0.161 0.000 1.404 43 I HN 0.576 8.659 8.210 -0.028 0.110 0.528 44 P HA 0.050 4.430 4.420 -0.067 0.000 0.235 44 P C -1.604 175.606 177.300 -0.149 0.000 1.765 44 P CA -0.777 62.267 63.100 -0.092 0.000 1.034 44 P CB -2.083 29.599 31.700 -0.031 0.000 1.984 45 V N 2.903 122.732 119.914 -0.141 0.000 2.881 45 V HA 0.354 4.589 4.120 -0.132 -0.194 0.303 45 V C -0.516 175.553 176.094 -0.042 0.000 1.070 45 V CA -0.759 61.475 62.300 -0.111 0.000 1.074 45 V CB 1.679 33.432 31.823 -0.117 0.000 1.012 45 V HN 0.124 8.179 8.190 -0.124 0.061 0.482 46 R N 2.904 123.416 120.500 0.020 0.000 2.709 46 R HA 0.362 4.987 4.340 0.020 -0.273 0.270 46 R C -2.552 173.815 176.300 0.112 0.000 1.038 46 R CA -1.532 54.600 56.100 0.052 0.000 0.872 46 R CB 2.587 32.913 30.300 0.042 0.000 1.259 46 R HN 0.232 8.530 8.270 0.048 0.000 0.473 47 A N 0.440 123.316 122.820 0.092 0.000 2.311 47 A HA 0.667 5.224 4.320 0.130 -0.158 0.306 47 A C -2.620 175.028 177.584 0.107 0.000 1.189 47 A CA -1.557 50.543 52.037 0.105 0.000 0.791 47 A CB 2.859 21.904 19.000 0.074 0.000 1.172 47 A HN 1.026 9.684 8.150 0.062 -0.470 0.481 48 V N 1.627 121.621 119.914 0.133 0.000 2.357 48 V HA 0.968 5.367 4.120 0.087 -0.227 0.284 48 V C -1.147 174.993 176.094 0.077 0.000 1.018 48 V CA -2.920 59.448 62.300 0.115 0.000 0.841 48 V CB 2.106 34.028 31.823 0.165 0.000 0.991 48 V HN 0.717 8.885 8.190 0.157 0.116 0.437 49 A N 7.506 130.364 122.820 0.063 0.000 2.425 49 A HA 0.101 4.672 4.320 0.059 -0.216 0.242 49 A C -0.927 176.700 177.584 0.072 0.000 1.077 49 A CA -0.942 51.134 52.037 0.064 0.000 0.781 49 A CB 1.091 20.129 19.000 0.062 0.000 1.020 49 A HN 0.400 8.586 8.150 0.060 0.000 0.494 50 H N 2.460 121.520 119.070 -0.015 0.000 3.327 50 H HA -0.486 4.060 4.556 -0.017 0.000 0.229 50 H C 1.201 176.532 175.328 0.005 0.000 0.895 50 H CA 2.367 58.407 56.048 -0.012 0.000 1.380 50 H CB -0.904 28.849 29.762 -0.016 0.000 1.545 50 H HN -0.025 8.354 8.280 0.166 0.000 0.509 51 G N 4.394 113.101 108.800 -0.154 0.000 2.211 51 G HA2 -0.308 3.559 3.960 -0.155 0.000 0.201 51 G HA3 -0.308 3.640 3.960 -0.020 0.000 0.201 51 G C -1.382 173.500 174.900 -0.031 0.000 0.997 51 G CA -0.390 44.656 45.100 -0.091 0.000 0.652 51 G HN 0.111 8.279 8.290 -0.204 0.000 0.500 52 A N 1.596 124.411 122.820 -0.007 0.000 3.082 52 A HA 0.597 4.918 4.320 0.002 0.000 0.328 52 A C -2.399 175.198 177.584 0.022 0.000 1.089 52 A CA -1.895 50.148 52.037 0.009 0.000 0.802 52 A CB 0.946 19.956 19.000 0.018 0.000 1.138 52 A HN -0.001 8.148 8.150 -0.001 0.000 0.474 53 P HA -0.115 4.363 4.420 0.097 0.000 0.230 53 P C -0.440 176.877 177.300 0.029 0.000 1.158 53 P CA 1.120 64.253 63.100 0.056 0.000 0.769 53 P CB 0.360 32.096 31.700 0.059 0.000 0.807 54 D N -2.146 118.258 120.400 0.007 0.000 2.234 54 D HA -0.107 4.516 4.640 -0.028 0.000 0.205 54 D C 0.317 176.616 176.300 -0.002 0.000 0.962 54 D CA 1.654 55.648 54.000 -0.009 0.000 0.855 54 D CB 0.043 40.838 40.800 -0.008 0.000 0.951 54 D HN 0.195 8.532 8.370 0.008 0.037 0.500 55 V N 1.666 121.589 119.914 0.015 0.000 2.318 55 V HA -0.012 4.113 4.120 0.008 0.000 0.271 55 V C -1.597 174.514 176.094 0.029 0.000 1.030 55 V CA -0.973 61.338 62.300 0.017 0.000 0.844 55 V CB 0.644 32.478 31.823 0.019 0.000 1.015 55 V HN -0.736 7.430 8.190 0.022 0.037 0.460 56 D N 8.844 129.257 120.400 0.022 0.000 2.401 56 D HA -0.095 4.767 4.640 0.046 -0.194 0.254 56 D C 0.654 176.970 176.300 0.026 0.000 1.192 56 D CA 0.956 54.973 54.000 0.028 0.000 0.885 56 D CB 0.442 41.249 40.800 0.013 0.000 1.147 56 D HN 0.321 8.696 8.370 0.009 0.000 0.478 57 V N 2.200 122.136 119.914 0.036 0.000 3.578 57 V HA 0.290 4.426 4.120 0.027 0.000 0.290 57 V C -0.733 175.379 176.094 0.031 0.000 1.376 57 V CA -1.258 61.063 62.300 0.034 0.000 1.083 57 V CB 0.333 32.182 31.823 0.043 0.000 0.911 57 V HN 0.757 8.864 8.190 0.048 0.112 0.433 58 A N 1.684 124.518 122.820 0.024 0.000 2.438 58 A HA 0.007 4.458 4.320 0.016 -0.121 0.280 58 A C -0.838 176.746 177.584 0.000 0.000 1.160 58 A CA -0.101 51.942 52.037 0.010 0.000 0.821 58 A CB -0.165 18.833 19.000 -0.004 0.000 1.101 58 A HN -0.105 8.393 8.150 0.025 -0.333 0.515 59 M N 7.497 127.098 119.600 0.002 0.000 2.151 59 M HA 0.129 4.605 4.480 -0.006 0.000 0.349 59 M C -1.592 174.698 176.300 -0.016 0.000 1.284 59 M CA -2.270 53.027 55.300 -0.004 0.000 1.173 59 M CB 0.302 32.905 32.600 0.005 0.000 1.469 59 M HN 0.664 8.960 8.290 0.010 0.000 0.439 60 L N 7.554 128.761 121.223 -0.027 0.000 2.513 60 L HA -0.157 4.262 4.340 -0.055 -0.111 0.272 60 L C -0.120 176.733 176.870 -0.029 0.000 1.187 60 L CA 1.598 56.414 54.840 -0.040 0.000 0.895 60 L CB -0.357 41.673 42.059 -0.047 0.000 1.147 60 L HN 0.369 8.585 8.230 -0.024 0.000 0.483 61 I N 4.372 124.923 120.570 -0.032 0.000 2.628 61 I HA 0.037 4.201 4.170 -0.010 0.000 0.255 61 I C 1.099 177.213 176.117 -0.005 0.000 1.119 61 I CA 0.535 61.826 61.300 -0.015 0.000 1.448 61 I CB 0.143 38.137 38.000 -0.010 0.000 1.133 61 I HN 0.832 8.883 8.210 -0.050 0.129 0.438 62 T N 2.557 117.106 114.554 -0.007 0.000 2.874 62 T HA 0.228 4.599 4.350 0.034 0.000 0.281 62 T C -2.201 172.492 174.700 -0.011 0.000 0.994 62 T CA -1.383 60.727 62.100 0.017 0.000 1.015 62 T CB 0.651 69.557 68.868 0.064 0.000 1.028 62 T HN -0.583 7.634 8.240 -0.038 0.000 0.523 63 P HA -0.035 4.368 4.420 -0.029 0.000 0.271 63 P C -1.121 176.153 177.300 -0.043 0.000 1.238 63 P CA -0.413 62.671 63.100 -0.026 0.000 0.794 63 P CB 0.926 32.610 31.700 -0.026 0.000 0.959 64 N N -0.469 118.198 118.700 -0.056 0.000 2.090 64 N HA -0.228 4.474 4.740 -0.064 0.000 0.287 64 N C -1.724 173.743 175.510 -0.071 0.000 1.383 64 N CA -0.529 52.480 53.050 -0.068 0.000 0.899 64 N CB 0.211 38.650 38.487 -0.079 0.000 1.251 64 N HN 0.162 8.510 8.380 -0.054 0.000 0.492 65 P HA 0.101 4.503 4.420 -0.030 0.000 0.278 65 P C -1.364 175.920 177.300 -0.027 0.000 1.238 65 P CA -0.485 62.585 63.100 -0.050 0.000 0.794 65 P CB 1.244 32.893 31.700 -0.085 0.000 0.955 66 T N -2.247 112.319 114.554 0.020 0.000 2.906 66 T HA 0.480 4.992 4.350 0.074 -0.118 0.295 66 T C -1.601 173.162 174.700 0.105 0.000 1.075 66 T CA -1.873 60.279 62.100 0.086 0.000 1.005 66 T CB 3.370 72.336 68.868 0.162 0.000 1.136 66 T HN 0.226 8.485 8.240 0.032 0.000 0.498 67 M N 1.363 121.024 119.600 0.102 0.000 2.243 67 M HA 0.365 4.920 4.480 0.125 0.000 0.324 67 M C -2.267 174.103 176.300 0.115 0.000 1.031 67 M CA -1.483 53.877 55.300 0.101 0.000 0.949 67 M CB 3.080 35.702 32.600 0.037 0.000 1.615 67 M HN 0.921 9.166 8.290 0.103 0.107 0.430 68 E N 4.677 124.947 120.200 0.117 0.000 2.445 68 E HA 0.258 4.637 4.350 0.049 0.000 0.273 68 E C -1.138 175.501 176.600 0.066 0.000 0.961 68 E CA -0.831 55.620 56.400 0.085 0.000 0.807 68 E CB 3.503 33.271 29.700 0.112 0.000 1.362 68 E HN -0.172 8.263 8.360 0.124 0.000 0.453 69 N N -0.694 118.027 118.700 0.036 0.000 2.280 69 N HA -0.047 4.714 4.740 0.035 0.000 0.192 69 N C -0.598 174.930 175.510 0.031 0.000 1.109 69 N CA 0.678 53.744 53.050 0.028 0.000 0.855 69 N CB 0.389 38.880 38.487 0.006 0.000 0.974 69 N HN 0.254 8.646 8.380 0.019 0.000 0.482 70 N N -3.721 115.003 118.700 0.040 0.000 2.571 70 N HA 0.192 4.951 4.740 0.032 0.000 0.298 70 N C -1.352 174.188 175.510 0.050 0.000 1.671 70 N CA -0.672 52.402 53.050 0.039 0.000 0.900 70 N CB 0.176 38.682 38.487 0.033 0.000 1.365 70 N HN -0.066 8.281 8.380 0.049 0.062 0.493 71 G N -1.175 107.661 108.800 0.059 0.000 2.265 71 G HA2 -0.216 3.780 3.960 0.061 0.000 0.246 71 G HA3 -0.216 3.783 3.960 0.067 0.000 0.246 71 G C -1.605 173.353 174.900 0.096 0.000 1.299 71 G CA -0.283 44.859 45.100 0.070 0.000 1.117 71 G HN -0.504 7.821 8.290 0.059 0.000 0.485 72 G N -0.484 108.385 108.800 0.115 0.000 2.757 72 G HA2 -0.380 3.695 3.960 0.142 0.000 0.638 72 G HA3 -0.380 3.683 3.960 0.133 -0.023 0.638 72 G C 0.030 175.025 174.900 0.158 0.000 1.344 72 G CA -0.408 44.775 45.100 0.137 0.000 0.855 72 G HN -0.123 8.231 8.290 0.107 0.000 0.537 73 G N -3.271 105.620 108.800 0.151 0.000 2.199 73 G HA2 -0.486 3.552 3.960 0.129 0.000 0.254 73 G HA3 -0.486 3.752 3.960 0.176 -0.172 0.254 73 G C -0.748 174.238 174.900 0.143 0.000 0.982 73 G CA 0.413 45.603 45.100 0.151 0.000 0.632 73 G HN 0.404 8.661 8.290 0.128 0.110 0.529 74 F N 2.560 122.532 119.950 0.038 0.000 2.385 74 F HA 0.573 5.258 4.527 0.028 -0.141 0.336 74 F C -2.025 173.775 175.800 0.000 0.000 1.100 74 F CA 0.011 58.023 58.000 0.020 0.000 1.116 74 F CB 2.013 41.021 39.000 0.013 0.000 1.166 74 F HN -0.581 7.809 8.300 0.271 0.073 0.511 75 I N 2.099 121.904 120.570 -1.274 0.000 2.752 75 I HA 0.339 4.202 4.170 -0.512 0.000 0.295 75 I C -2.731 172.789 176.117 -0.995 0.000 1.219 75 I CA -0.894 59.923 61.300 -0.805 0.000 1.030 75 I CB 4.070 41.826 38.000 -0.407 0.000 1.259 75 I HN 0.349 7.489 8.210 -1.784 0.000 0.423 76 E N 4.908 124.807 120.200 -0.503 0.000 2.292 76 E HA 0.922 5.288 4.350 -0.313 -0.203 0.272 76 E C -1.395 175.111 176.600 -0.156 0.000 0.881 76 E CA -1.728 54.509 56.400 -0.272 0.000 0.754 76 E CB 3.338 32.990 29.700 -0.079 0.000 1.201 76 E HN 0.329 8.487 8.360 -0.337 0.000 0.425 77 M N 1.903 121.424 119.600 -0.132 0.000 2.664 77 M HA 0.675 5.328 4.480 -0.058 -0.208 0.279 77 M C -2.815 173.459 176.300 -0.043 0.000 1.275 77 M CA -1.123 54.130 55.300 -0.079 0.000 0.829 77 M CB 5.024 37.574 32.600 -0.084 0.000 1.727 77 M HN 1.007 9.201 8.290 -0.160 0.000 0.459 78 Q N -0.956 118.839 119.800 -0.007 0.000 2.377 78 Q HA 0.444 4.810 4.340 0.044 0.000 0.271 78 Q C -2.491 173.536 176.000 0.046 0.000 1.077 78 Q CA -0.886 54.935 55.803 0.030 0.000 0.820 78 Q CB 4.235 32.995 28.738 0.036 0.000 1.347 78 Q HN 0.690 8.830 8.270 -0.009 0.125 0.444 79 L N 2.505 123.778 121.223 0.082 0.000 2.415 79 L HA 0.578 4.960 4.340 0.070 0.000 0.256 79 L C -2.489 174.435 176.870 0.090 0.000 1.010 79 L CA -2.889 52.008 54.840 0.095 0.000 0.826 79 L CB 2.789 44.942 42.059 0.156 0.000 1.405 79 L HN 0.558 8.851 8.230 0.104 0.000 0.410 80 P HA 0.203 4.651 4.420 0.046 0.000 0.276 80 P C -2.323 175.005 177.300 0.047 0.000 1.243 80 P CA -2.238 60.892 63.100 0.051 0.000 0.768 80 P CB -0.490 31.233 31.700 0.039 0.000 0.856 81 P HA -0.395 4.083 4.420 -0.001 -0.058 0.260 81 P C -0.563 176.729 177.300 -0.013 0.000 1.172 81 P CA 0.598 63.702 63.100 0.006 0.000 0.760 81 P CB -0.088 31.615 31.700 0.004 0.000 0.773 82 G N 3.838 112.615 108.800 -0.040 0.000 2.361 82 G HA2 -0.241 3.703 3.960 -0.027 0.000 0.331 82 G HA3 -0.241 3.702 3.960 -0.028 0.000 0.331 82 G C -3.075 171.773 174.900 -0.087 0.000 1.324 82 G CA -0.740 44.336 45.100 -0.039 0.000 0.984 82 G HN -0.510 7.739 8.290 -0.069 0.000 0.586 83 D N 1.791 122.137 120.400 -0.091 0.000 2.358 83 D HA -0.178 4.221 4.640 -0.592 -0.114 0.258 83 D C -1.214 175.002 176.300 -0.140 0.000 1.223 83 D CA 0.033 53.877 54.000 -0.260 0.000 0.886 83 D CB 0.281 40.993 40.800 -0.147 0.000 1.120 83 D HN 0.027 8.359 8.370 -0.064 0.000 0.482 84 N N 5.561 124.148 118.700 -0.188 0.000 2.346 84 N HA 0.320 5.181 4.740 -0.001 -0.122 0.289 84 N C -1.369 174.109 175.510 -0.054 0.000 1.027 84 N CA -0.606 52.423 53.050 -0.035 0.000 0.864 84 N CB 4.087 42.623 38.487 0.080 0.000 1.370 84 N HN 0.531 8.587 8.380 -0.344 0.117 0.481 85 I N 4.732 125.275 120.570 -0.044 0.000 2.308 85 I HA 0.181 4.431 4.170 -0.152 -0.170 0.293 85 I C -0.364 175.718 176.117 -0.058 0.000 1.078 85 I CA 0.185 61.419 61.300 -0.110 0.000 1.292 85 I CB 0.024 37.935 38.000 -0.148 0.000 1.423 85 I HN 1.022 9.124 8.210 -0.004 0.106 0.493 86 I N 8.122 128.681 120.570 -0.018 0.000 2.312 86 I HA 0.197 4.596 4.170 0.117 -0.159 0.291 86 I C -0.886 175.305 176.117 0.122 0.000 1.031 86 I CA -0.593 60.758 61.300 0.085 0.000 1.293 86 I CB 0.165 38.216 38.000 0.084 0.000 1.403 86 I HN 0.508 8.711 8.210 -0.012 0.000 0.484 87 Y N 7.156 127.532 120.300 0.127 0.000 2.387 87 Y HA 0.455 5.264 4.550 0.117 -0.188 0.330 87 Y C -0.461 175.391 175.900 -0.079 0.000 1.133 87 Y CA -1.350 56.785 58.100 0.058 0.000 1.152 87 Y CB 3.195 41.655 38.460 0.000 0.000 1.215 87 Y HN 0.961 9.316 8.280 0.304 0.108 0.466 88 V N 2.243 122.094 119.914 -0.104 0.000 2.320 88 V HA 0.037 3.990 4.120 -0.460 -0.109 0.268 88 V C -0.424 175.354 176.094 -0.527 0.000 1.021 88 V CA -0.546 61.423 62.300 -0.551 0.000 0.813 88 V CB -0.583 30.644 31.823 -0.993 0.000 1.054 88 V HN 0.647 8.813 8.190 -0.039 0.000 0.444 89 G N 8.210 116.861 108.800 -0.249 0.000 2.588 89 G HA2 -0.483 3.474 3.960 -0.005 0.000 0.273 89 G HA3 -0.483 3.720 3.960 0.135 -0.162 0.273 89 G C -0.908 173.999 174.900 0.012 0.000 1.211 89 G CA 1.266 46.357 45.100 -0.016 0.000 0.958 89 G HN 0.795 8.859 8.290 -0.221 0.094 0.543 90 E N 2.766 123.031 120.200 0.108 0.000 2.489 90 E HA 0.316 4.744 4.350 0.130 0.000 0.204 90 E C -0.019 176.776 176.600 0.325 0.000 1.006 90 E CA -1.038 55.476 56.400 0.190 0.000 0.936 90 E CB 1.100 30.863 29.700 0.104 0.000 1.002 90 E HN 0.110 8.455 8.360 0.148 0.104 0.488 91 L N 1.692 123.017 121.223 0.171 0.000 2.534 91 L HA -0.092 4.307 4.340 0.099 0.000 0.271 91 L C -1.566 175.365 176.870 0.102 0.000 1.178 91 L CA 0.789 55.659 54.840 0.051 0.000 0.907 91 L CB 0.246 42.188 42.059 -0.195 0.000 1.164 91 L HN -0.838 7.465 8.230 0.122 0.000 0.482 92 K N 5.199 125.691 120.400 0.153 0.000 2.352 92 K HA 0.804 5.317 4.320 0.036 -0.172 0.240 92 K C -1.440 175.439 176.600 0.465 0.000 1.017 92 K CA -2.138 54.177 56.287 0.046 0.000 0.851 92 K CB 3.397 35.560 32.500 -0.562 0.000 1.261 92 K HN 0.091 8.444 8.250 0.170 0.000 0.451 93 H N -0.274 118.873 119.070 0.127 0.000 3.016 93 H HA 0.187 4.743 4.556 -0.001 0.000 0.362 93 H C -2.587 172.680 175.328 -0.101 0.000 1.233 93 H CA -0.745 55.276 56.048 -0.043 0.000 1.124 93 H CB 4.374 33.913 29.762 -0.373 0.000 1.850 93 H HN 0.492 8.848 8.280 0.126 0.000 0.549 94 Q N 4.554 124.003 119.800 -0.585 0.000 2.390 94 Q HA 0.076 4.212 4.340 -0.340 0.000 0.249 94 Q C -1.488 174.320 176.000 -0.319 0.000 0.996 94 Q CA -0.116 55.424 55.803 -0.438 0.000 0.899 94 Q CB 0.349 28.860 28.738 -0.378 0.000 1.216 94 Q HN 0.396 7.912 8.270 -1.257 0.000 0.465 95 W N 8.878 129.944 121.300 -0.389 0.000 2.299 95 W HA 0.291 4.915 4.660 -0.059 0.000 0.319 95 W C -2.523 173.773 176.519 -0.371 0.000 1.008 95 W CA -1.674 55.541 57.345 -0.218 0.000 1.384 95 W CB 1.578 30.994 29.460 -0.073 0.000 1.220 95 W HN 1.002 9.103 8.180 -0.132 0.000 0.402 96 F N 7.882 127.386 119.950 -0.744 0.000 2.541 96 F HA 0.030 4.436 4.527 -0.454 -0.151 0.347 96 F C 0.443 175.560 175.800 -1.137 0.000 1.242 96 F CA -0.344 57.226 58.000 -0.717 0.000 1.123 96 F CB -1.176 37.540 39.000 -0.474 0.000 1.354 96 F HN 0.355 8.307 8.300 -0.579 0.000 0.621 97 Q N 5.532 124.877 119.800 -0.759 0.000 2.364 97 Q HA -0.012 3.998 4.340 -0.550 0.000 0.267 97 Q C -1.018 174.885 176.000 -0.162 0.000 0.999 97 Q CA -0.098 55.464 55.803 -0.402 0.000 0.886 97 Q CB 1.253 30.008 28.738 0.029 0.000 1.243 97 Q HN 0.482 8.457 8.270 -0.491 0.000 0.415 98 K N 4.671 125.064 120.400 -0.011 0.000 2.375 98 K HA 0.412 4.724 4.320 -0.012 0.000 0.249 98 K C -1.241 175.406 176.600 0.078 0.000 0.942 98 K CA -1.277 55.021 56.287 0.019 0.000 0.806 98 K CB 2.442 34.942 32.500 -0.000 0.000 1.227 98 K HN 0.399 8.734 8.250 0.142 0.000 0.430 99 G N 0.000 108.829 108.800 0.049 0.000 5.446 99 G HA2 0.000 nan 3.960 nan 0.000 0.244 99 G HA3 0.000 4.000 3.960 0.067 0.000 0.244 99 G CA 0.000 45.131 45.100 0.052 0.000 0.502 99 G HN 0.000 8.305 8.290 0.025 0.000 0.925