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 2kr4_1_A DATA FIRST_RESID 1 DATA SEQUENCE PGSAEIDYSD APDEFRDPLM DTLMTDPVRL PSGTVMDRSI ILRHLLNSPT DATA SEQUENCE DPFNRQMLTE SMLEPVPELK EQIQAWMREK QSSDH 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 P HA 0.000 4.421 4.420 0.001 0.000 0.216 1 P C 0.000 177.300 177.300 0.000 0.000 1.155 1 P CA 0.000 63.101 63.100 0.001 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 G N -0.083 108.717 108.800 -0.001 0.000 3.189 2 G HA2 0.107 4.066 3.960 -0.003 0.000 0.225 2 G HA3 0.107 4.066 3.960 -0.003 0.000 0.225 2 G C -0.189 174.708 174.900 -0.004 0.000 1.159 2 G CA -0.052 45.046 45.100 -0.002 0.000 0.763 2 G HN 0.379 8.668 8.290 -0.000 0.000 0.549 3 S N 0.495 116.194 115.700 -0.002 0.000 2.568 3 S HA 0.355 4.823 4.470 -0.004 0.000 0.282 3 S C -0.161 174.436 174.600 -0.005 0.000 1.338 3 S CA 0.535 58.733 58.200 -0.002 0.000 1.045 3 S CB 0.990 64.192 63.200 0.002 0.000 0.873 3 S HN 0.091 8.328 8.310 -0.000 0.073 0.516 4 A N 3.489 126.303 122.820 -0.009 0.000 2.599 4 A HA 0.485 4.797 4.320 -0.013 0.000 0.290 4 A C -1.824 175.745 177.584 -0.025 0.000 1.101 4 A CA -0.564 51.462 52.037 -0.018 0.000 0.674 4 A CB 1.766 20.751 19.000 -0.025 0.000 1.277 4 A HN 0.493 8.638 8.150 -0.008 0.000 0.419 5 E N -0.656 119.515 120.200 -0.049 0.000 2.393 5 E HA 0.163 4.478 4.350 -0.058 0.000 0.273 5 E C -1.291 175.199 176.600 -0.184 0.000 0.918 5 E CA -1.068 55.282 56.400 -0.083 0.000 0.773 5 E CB 1.976 31.651 29.700 -0.041 0.000 1.275 5 E HN 0.057 8.386 8.360 -0.053 0.000 0.451 6 I N 2.507 122.901 120.570 -0.293 0.000 2.692 6 I HA -0.101 3.912 4.170 -0.262 0.000 0.284 6 I C -0.086 175.619 176.117 -0.687 0.000 1.159 6 I CA -0.136 60.917 61.300 -0.411 0.000 1.423 6 I CB 0.674 38.461 38.000 -0.354 0.000 1.380 6 I HN 0.253 8.321 8.210 -0.236 0.000 0.580 7 D N 4.920 125.078 120.400 -0.404 0.000 2.371 7 D HA -0.152 4.313 4.640 -0.292 0.000 0.256 7 D C -0.813 175.353 176.300 -0.222 0.000 1.193 7 D CA 0.223 54.050 54.000 -0.288 0.000 0.881 7 D CB 0.594 41.330 40.800 -0.107 0.000 1.143 7 D HN 0.167 8.379 8.370 -0.262 0.000 0.473 8 Y N 3.372 123.760 120.300 0.147 0.000 2.645 8 Y HA 0.121 4.879 4.550 0.346 0.000 0.307 8 Y C 1.180 177.238 175.900 0.264 0.000 1.151 8 Y CA -1.671 56.602 58.100 0.290 0.000 1.291 8 Y CB -1.165 37.511 38.460 0.360 0.000 1.135 8 Y HN 0.382 8.632 8.280 -0.051 0.000 0.523 9 S N 0.393 116.248 115.700 0.258 0.000 2.465 9 S HA -0.297 4.265 4.470 0.155 0.000 0.241 9 S C 0.520 175.235 174.600 0.192 0.000 1.000 9 S CA 2.355 60.661 58.200 0.177 0.000 0.964 9 S CB -0.206 63.056 63.200 0.104 0.000 0.763 9 S HN 0.028 8.350 8.310 0.169 0.090 0.512 10 D N -0.386 120.192 120.400 0.296 0.000 2.363 10 D HA 0.036 4.793 4.640 0.195 0.000 0.220 10 D C -0.608 175.882 176.300 0.316 0.000 0.994 10 D CA 0.102 54.293 54.000 0.318 0.000 0.890 10 D CB 0.526 41.552 40.800 0.377 0.000 0.906 10 D HN -0.061 8.476 8.370 0.358 0.049 0.530 11 A N 1.398 124.335 122.820 0.196 0.000 2.498 11 A HA 0.118 3.861 4.320 -0.963 0.000 0.239 11 A C -1.643 175.760 177.584 -0.301 0.000 1.068 11 A CA -1.253 50.570 52.037 -0.357 0.000 0.766 11 A CB -0.430 18.398 19.000 -0.286 0.000 1.003 11 A HN -0.373 7.803 8.150 0.331 0.172 0.497 12 P HA 0.121 4.373 4.420 -0.280 0.000 0.274 12 P C -0.145 176.973 177.300 -0.303 0.000 1.237 12 P CA -0.943 61.896 63.100 -0.436 0.000 0.793 12 P CB 1.287 32.589 31.700 -0.663 0.000 0.977 13 D N -0.423 119.854 120.400 -0.204 0.000 2.263 13 D HA -0.331 4.252 4.640 -0.095 0.000 0.208 13 D C 0.205 176.439 176.300 -0.110 0.000 0.971 13 D CA 2.149 56.072 54.000 -0.127 0.000 0.867 13 D CB 0.108 40.845 40.800 -0.104 0.000 0.929 13 D HN 0.268 8.521 8.370 -0.195 0.000 0.492 14 E N -4.881 115.225 120.200 -0.156 0.000 2.358 14 E HA -0.180 4.144 4.350 -0.044 0.000 0.195 14 E C 0.589 177.253 176.600 0.107 0.000 1.010 14 E CA 1.442 57.798 56.400 -0.073 0.000 0.856 14 E CB -0.559 29.070 29.700 -0.118 0.000 0.795 14 E HN -0.019 8.146 8.360 -0.252 0.044 0.504 15 F N -1.576 118.262 119.950 -0.186 0.000 2.656 15 F HA 0.105 4.533 4.527 -0.165 0.000 0.291 15 F C -0.337 175.374 175.800 -0.148 0.000 1.122 15 F CA -0.974 56.904 58.000 -0.203 0.000 1.427 15 F CB 0.823 39.613 39.000 -0.349 0.000 1.125 15 F HN -0.453 7.628 8.300 -0.100 0.159 0.583 16 R N -1.116 119.416 120.500 0.052 0.000 2.404 16 R HA 0.167 4.702 4.340 0.033 -0.176 0.291 16 R C -0.482 175.824 176.300 0.010 0.000 1.025 16 R CA -0.606 55.507 56.100 0.022 0.000 0.991 16 R CB 1.501 31.802 30.300 0.003 0.000 1.053 16 R HN -0.840 7.341 8.270 0.011 0.095 0.479 17 D N 1.655 122.067 120.400 0.021 0.000 2.339 17 D HA 0.122 4.771 4.640 0.015 0.000 0.245 17 D C -0.190 176.118 176.300 0.014 0.000 1.115 17 D CA -1.910 52.105 54.000 0.026 0.000 0.917 17 D CB 0.174 41.006 40.800 0.054 0.000 1.192 17 D HN 0.264 8.653 8.370 0.031 0.000 0.428 18 P HA 0.045 4.428 4.420 -0.063 0.000 0.222 18 P C -0.272 177.070 177.300 0.071 0.000 1.157 18 P CA 1.676 64.745 63.100 -0.052 0.000 0.816 18 P CB 0.479 32.001 31.700 -0.296 0.000 0.813 19 L N -1.655 119.686 121.223 0.197 0.000 2.049 19 L HA -0.211 4.282 4.340 0.255 0.000 0.203 19 L C 1.036 177.977 176.870 0.118 0.000 1.074 19 L CA 2.369 57.343 54.840 0.223 0.000 0.749 19 L CB -0.786 41.422 42.059 0.249 0.000 0.907 19 L HN -0.048 8.312 8.230 0.216 0.000 0.439 20 M N -3.491 116.165 119.600 0.094 0.000 2.541 20 M HA -0.048 4.471 4.480 0.064 0.000 0.252 20 M C 0.125 176.461 176.300 0.059 0.000 1.125 20 M CA -0.511 54.830 55.300 0.069 0.000 1.091 20 M CB -0.185 32.454 32.600 0.065 0.000 1.420 20 M HN -0.549 7.870 8.290 0.103 -0.067 0.486 21 D N -1.927 118.505 120.400 0.054 0.000 2.772 21 D HA -0.284 4.514 4.640 0.030 -0.140 0.233 21 D C -1.608 174.723 176.300 0.051 0.000 1.143 21 D CA 1.445 55.470 54.000 0.042 0.000 0.700 21 D CB -1.649 39.173 40.800 0.037 0.000 1.076 21 D HN -0.273 8.124 8.370 0.058 0.007 0.430 22 T N -3.993 110.595 114.554 0.058 0.000 2.812 22 T HA 0.292 4.697 4.350 0.091 0.000 0.294 22 T C -1.491 173.252 174.700 0.072 0.000 1.159 22 T CA -2.237 59.910 62.100 0.079 0.000 1.008 22 T CB 2.514 71.436 68.868 0.089 0.000 1.289 22 T HN -0.209 8.408 8.240 0.054 -0.344 0.514 23 L N 4.697 125.976 121.223 0.093 0.000 2.500 23 L HA -0.038 4.477 4.340 0.034 -0.155 0.272 23 L C 1.536 178.418 176.870 0.020 0.000 1.149 23 L CA 0.754 55.623 54.840 0.048 0.000 0.897 23 L CB 0.441 42.526 42.059 0.044 0.000 1.178 23 L HN 0.429 8.745 8.230 0.143 0.000 0.473 24 M N 5.230 124.828 119.600 -0.004 0.000 2.175 24 M HA -0.115 4.484 4.480 0.015 -0.110 0.264 24 M C 1.216 177.497 176.300 -0.032 0.000 1.063 24 M CA 3.033 58.329 55.300 -0.007 0.000 1.119 24 M CB 0.457 33.054 32.600 -0.005 0.000 1.377 24 M HN 0.440 8.729 8.290 -0.002 0.000 0.415 25 T N -5.863 108.641 114.554 -0.083 0.000 11.675 25 T HA -0.445 3.802 4.350 -0.173 0.000 0.407 25 T C -1.523 173.122 174.700 -0.093 0.000 1.535 25 T CA 3.881 65.915 62.100 -0.109 0.000 2.503 25 T CB -1.127 67.700 68.868 -0.068 0.000 2.785 25 T HN 0.389 8.562 8.240 -0.111 0.000 0.895 26 D N 2.784 123.150 120.400 -0.057 0.000 2.460 26 D HA 0.450 5.059 4.640 -0.053 0.000 0.268 26 D C -2.301 173.979 176.300 -0.033 0.000 1.153 26 D CA -1.788 52.187 54.000 -0.043 0.000 0.929 26 D CB 1.545 42.332 40.800 -0.023 0.000 1.015 26 D HN -0.352 7.869 8.370 -0.041 0.124 0.502 27 P HA 0.163 4.703 4.420 -0.015 -0.128 0.276 27 P C -1.651 175.640 177.300 -0.016 0.000 1.230 27 P CA -0.382 62.701 63.100 -0.028 0.000 0.776 27 P CB 1.054 32.731 31.700 -0.039 0.000 0.888 28 V N 2.757 122.670 119.914 -0.003 0.000 2.623 28 V HA 0.233 4.467 4.120 -0.002 -0.116 0.304 28 V C -1.688 174.411 176.094 0.008 0.000 1.054 28 V CA -1.356 60.945 62.300 0.002 0.000 0.882 28 V CB 3.204 35.031 31.823 0.007 0.000 1.002 28 V HN 1.121 9.207 8.190 0.004 0.106 0.424 29 R N 6.250 126.754 120.500 0.006 0.000 2.357 29 R HA 0.431 4.931 4.340 0.009 -0.154 0.296 29 R C -1.168 175.139 176.300 0.011 0.000 1.052 29 R CA -0.756 55.349 56.100 0.008 0.000 0.988 29 R CB 2.073 32.376 30.300 0.004 0.000 1.025 29 R HN 0.757 8.926 8.270 0.003 0.102 0.469 30 L N 4.832 126.063 121.223 0.014 0.000 2.387 30 L HA 0.465 4.814 4.340 0.016 0.000 0.266 30 L C -0.229 176.648 176.870 0.012 0.000 1.059 30 L CA -2.598 52.251 54.840 0.016 0.000 0.801 30 L CB 0.023 42.095 42.059 0.022 0.000 1.223 30 L HN 0.730 8.969 8.230 0.014 0.000 0.456 31 P HA -0.106 4.319 4.420 0.008 0.000 0.223 31 P C -0.275 177.031 177.300 0.009 0.000 1.151 31 P CA 1.677 64.783 63.100 0.009 0.000 0.787 31 P CB 0.039 31.745 31.700 0.010 0.000 0.788 32 S N -3.466 112.240 115.700 0.011 0.000 2.507 32 S HA -0.098 4.376 4.470 0.008 0.000 0.235 32 S C 1.188 175.792 174.600 0.006 0.000 0.988 32 S CA 0.066 58.272 58.200 0.009 0.000 0.944 32 S CB -0.137 63.071 63.200 0.013 0.000 0.762 32 S HN -0.329 7.957 8.310 0.013 0.032 0.526 33 G N 2.774 111.578 108.800 0.006 0.000 2.199 33 G HA2 -0.284 3.678 3.960 0.004 0.000 0.254 33 G HA3 -0.284 3.677 3.960 0.002 0.000 0.254 33 G C -0.464 174.438 174.900 0.003 0.000 0.982 33 G CA 0.065 45.167 45.100 0.004 0.000 0.632 33 G HN -0.004 8.101 8.290 0.008 0.190 0.529 34 T N 3.549 118.106 114.554 0.006 0.000 2.926 34 T HA -0.102 4.246 4.350 -0.002 0.000 0.307 34 T C -1.277 173.428 174.700 0.009 0.000 1.059 34 T CA 1.400 63.504 62.100 0.005 0.000 1.122 34 T CB 0.770 69.646 68.868 0.013 0.000 0.972 34 T HN -0.804 7.354 8.240 0.009 0.087 0.545 35 V N 3.986 123.904 119.914 0.005 0.000 2.483 35 V HA 0.291 4.569 4.120 0.012 -0.150 0.295 35 V C -0.829 175.275 176.094 0.017 0.000 1.035 35 V CA -1.084 61.221 62.300 0.009 0.000 0.896 35 V CB 0.689 32.514 31.823 0.004 0.000 0.986 35 V HN 0.194 8.382 8.190 -0.003 0.000 0.447 36 M N 5.858 125.475 119.600 0.028 0.000 2.667 36 M HA 0.402 4.913 4.480 0.050 0.000 0.286 36 M C -2.513 173.809 176.300 0.037 0.000 1.270 36 M CA -2.210 53.119 55.300 0.048 0.000 0.826 36 M CB 5.202 37.848 32.600 0.076 0.000 1.743 36 M HN 0.735 9.038 8.290 0.023 0.000 0.460 37 D N 0.943 121.371 120.400 0.047 0.000 2.389 37 D HA 0.179 4.988 4.640 0.018 -0.159 0.247 37 D C 1.269 177.589 176.300 0.034 0.000 1.128 37 D CA 0.795 54.816 54.000 0.035 0.000 0.884 37 D CB 1.226 42.053 40.800 0.045 0.000 1.194 37 D HN 0.127 8.539 8.370 0.071 0.000 0.441 38 R N 7.322 127.834 120.500 0.020 0.000 2.096 38 R HA -0.426 3.925 4.340 0.018 0.000 0.240 38 R C 1.593 177.907 176.300 0.024 0.000 1.139 38 R CA 4.458 60.568 56.100 0.018 0.000 0.952 38 R CB 0.287 30.592 30.300 0.008 0.000 0.854 38 R HN 0.051 8.327 8.270 0.011 0.000 0.436 39 S N -0.543 115.172 115.700 0.025 0.000 2.387 39 S HA -0.233 4.250 4.470 0.022 0.000 0.226 39 S C 2.157 176.778 174.600 0.035 0.000 1.026 39 S CA 2.830 61.046 58.200 0.027 0.000 0.972 39 S CB -0.024 63.191 63.200 0.026 0.000 0.814 39 S HN -0.609 7.951 8.310 0.024 -0.236 0.477 40 I N 2.396 122.993 120.570 0.045 0.000 2.226 40 I HA -0.469 3.729 4.170 0.047 0.000 0.245 40 I C 1.542 177.691 176.117 0.053 0.000 1.100 40 I CA 4.083 65.415 61.300 0.053 0.000 1.374 40 I CB 0.041 38.087 38.000 0.077 0.000 1.057 40 I HN 0.108 8.729 8.210 0.047 -0.383 0.413 41 I N 0.693 121.294 120.570 0.051 0.000 2.252 41 I HA -0.394 3.811 4.170 0.059 0.000 0.245 41 I C 0.858 177.011 176.117 0.059 0.000 1.102 41 I CA 2.681 64.013 61.300 0.054 0.000 1.385 41 I CB 0.178 38.205 38.000 0.044 0.000 1.064 41 I HN -0.301 7.939 8.210 0.049 0.000 0.414 42 L N -1.799 119.448 121.223 0.039 0.000 2.201 42 L HA -0.204 4.150 4.340 0.024 0.000 0.212 42 L C 1.755 178.636 176.870 0.019 0.000 1.105 42 L CA 3.383 58.239 54.840 0.025 0.000 0.775 42 L CB -1.124 40.944 42.059 0.016 0.000 0.913 42 L HN -0.574 7.677 8.230 0.034 0.000 0.440 43 R N -1.175 119.341 120.500 0.027 0.000 2.092 43 R HA -0.323 4.016 4.340 -0.003 0.000 0.231 43 R C 2.202 178.505 176.300 0.005 0.000 1.119 43 R CA 2.326 58.434 56.100 0.014 0.000 0.970 43 R CB -0.687 29.627 30.300 0.023 0.000 0.864 43 R HN -0.110 8.181 8.270 0.035 0.000 0.440 44 H N 0.245 119.285 119.070 -0.050 0.000 2.395 44 H HA -0.116 4.396 4.556 -0.074 0.000 0.299 44 H C 2.211 177.510 175.328 -0.048 0.000 1.070 44 H CA 3.540 59.548 56.048 -0.067 0.000 1.356 44 H CB 0.811 30.512 29.762 -0.102 0.000 1.401 44 H HN -0.316 8.041 8.280 0.128 0.000 0.524 45 L N -1.972 119.247 121.223 -0.006 0.000 2.129 45 L HA -0.283 4.250 4.340 -0.023 -0.206 0.212 45 L C 1.974 178.797 176.870 -0.078 0.000 1.087 45 L CA 2.592 57.414 54.840 -0.030 0.000 0.757 45 L CB -0.199 41.863 42.059 0.005 0.000 0.896 45 L HN -0.116 8.150 8.230 0.060 0.000 0.434 46 L N -3.633 117.541 121.223 -0.082 0.000 2.131 46 L HA -0.268 4.035 4.340 -0.060 0.000 0.210 46 L C 1.379 178.177 176.870 -0.121 0.000 1.092 46 L CA 2.193 56.984 54.840 -0.081 0.000 0.759 46 L CB 0.096 42.119 42.059 -0.059 0.000 0.903 46 L HN -0.599 7.578 8.230 -0.064 0.015 0.435 47 N N -3.054 115.520 118.700 -0.210 0.000 2.251 47 N HA -0.034 4.608 4.740 -0.164 0.000 0.181 47 N C 0.061 175.435 175.510 -0.228 0.000 1.019 47 N CA 1.562 54.464 53.050 -0.247 0.000 0.862 47 N CB 1.620 39.877 38.487 -0.383 0.000 0.992 47 N HN -0.234 7.845 8.380 -0.264 0.142 0.429 48 S N -2.549 112.990 115.700 -0.269 0.000 2.552 48 S HA 0.349 4.763 4.470 -0.093 0.000 0.272 48 S C -2.474 172.084 174.600 -0.070 0.000 1.150 48 S CA -1.437 56.681 58.200 -0.137 0.000 0.849 48 S CB 1.219 64.361 63.200 -0.097 0.000 1.113 48 S HN -0.136 7.943 8.310 -0.386 0.000 0.458 49 P HA 0.254 4.679 4.420 0.008 0.000 0.225 49 P C -1.665 175.659 177.300 0.040 0.000 1.768 49 P CA 0.057 63.162 63.100 0.009 0.000 0.943 49 P CB -2.188 29.513 31.700 0.001 0.000 1.936 50 T N -3.428 111.182 114.554 0.092 0.000 2.843 50 T HA 0.367 4.962 4.350 0.067 -0.205 0.302 50 T C -1.566 173.225 174.700 0.150 0.000 1.232 50 T CA -2.376 59.791 62.100 0.113 0.000 1.009 50 T CB 3.093 72.028 68.868 0.112 0.000 1.254 50 T HN 0.003 8.242 8.240 0.118 0.071 0.504 51 D N 1.110 121.530 120.400 0.034 0.000 2.455 51 D HA 0.128 4.741 4.640 -0.045 0.000 0.241 51 D C -0.251 175.832 176.300 -0.363 0.000 1.138 51 D CA -0.799 53.159 54.000 -0.070 0.000 0.877 51 D CB 1.944 42.733 40.800 -0.019 0.000 1.187 51 D HN 0.228 8.617 8.370 0.032 0.000 0.451 52 P HA 0.012 2.959 4.420 -2.455 0.000 0.229 52 P C -0.451 176.225 177.300 -1.039 0.000 1.160 52 P CA 1.436 63.752 63.100 -1.308 0.000 0.777 52 P CB 0.283 31.341 31.700 -1.070 0.000 0.814 53 F N -3.632 116.183 119.950 -0.224 0.000 2.729 53 F HA 0.195 4.657 4.527 -0.108 0.000 0.315 53 F C -0.515 175.238 175.800 -0.078 0.000 1.102 53 F CA -0.077 57.852 58.000 -0.120 0.000 1.204 53 F CB 0.841 39.789 39.000 -0.086 0.000 1.052 53 F HN -0.234 8.271 8.300 -0.141 -0.290 0.551 54 N N -1.034 117.681 118.700 0.026 0.000 1.963 54 N HA -0.005 4.759 4.740 0.040 0.000 0.244 54 N C -0.105 175.409 175.510 0.007 0.000 1.288 54 N CA 0.681 53.749 53.050 0.029 0.000 0.800 54 N CB 1.524 40.036 38.487 0.041 0.000 1.293 54 N HN -0.618 7.795 8.380 -0.065 -0.072 0.483 55 R N -3.466 117.025 120.500 -0.015 0.000 3.770 55 R HA -0.450 4.016 4.340 0.028 -0.109 0.305 55 R C -1.675 174.640 176.300 0.025 0.000 1.184 55 R CA 1.152 57.263 56.100 0.019 0.000 0.823 55 R CB -3.198 27.126 30.300 0.040 0.000 1.285 55 R HN -0.169 7.970 8.270 -0.062 0.094 0.499 56 Q N -3.562 116.249 119.800 0.019 0.000 2.454 56 Q HA -0.058 4.294 4.340 0.019 0.000 0.247 56 Q C -0.025 175.990 176.000 0.025 0.000 1.028 56 Q CA -0.336 55.479 55.803 0.020 0.000 0.910 56 Q CB 0.863 29.611 28.738 0.017 0.000 1.276 56 Q HN -0.315 7.923 8.270 0.014 0.040 0.489 57 M N 1.897 121.510 119.600 0.022 0.000 2.249 57 M HA 0.018 4.679 4.480 0.027 -0.165 0.340 57 M C -0.485 175.829 176.300 0.023 0.000 1.166 57 M CA 0.404 55.718 55.300 0.022 0.000 1.115 57 M CB -0.802 31.807 32.600 0.016 0.000 1.606 57 M HN 0.396 8.696 8.290 0.018 0.000 0.448 58 L N 4.665 125.904 121.223 0.027 0.000 2.549 58 L HA 0.417 4.770 4.340 0.021 0.000 0.259 58 L C -2.565 174.319 176.870 0.023 0.000 0.934 58 L CA -0.751 54.105 54.840 0.027 0.000 0.865 58 L CB 4.182 46.262 42.059 0.036 0.000 1.352 58 L HN 0.302 8.453 8.230 0.029 0.096 0.410 59 T N 3.876 118.441 114.554 0.018 0.000 2.906 59 T HA 0.313 4.671 4.350 0.013 0.000 0.295 59 T C 0.333 175.041 174.700 0.013 0.000 1.061 59 T CA -1.461 60.647 62.100 0.013 0.000 1.000 59 T CB 2.917 71.790 68.868 0.009 0.000 1.103 59 T HN -0.270 7.980 8.240 0.017 0.000 0.486 60 E N 3.356 123.562 120.200 0.010 0.000 2.209 60 E HA -0.265 4.092 4.350 0.012 0.000 0.196 60 E C 1.832 178.436 176.600 0.007 0.000 0.993 60 E CA 3.132 59.537 56.400 0.009 0.000 0.819 60 E CB -0.361 29.343 29.700 0.006 0.000 0.745 60 E HN 0.486 8.851 8.360 0.009 0.000 0.477 61 S N -2.194 113.510 115.700 0.006 0.000 2.507 61 S HA -0.185 4.287 4.470 0.004 0.000 0.235 61 S C 0.672 175.276 174.600 0.006 0.000 0.988 61 S CA 2.208 60.411 58.200 0.005 0.000 0.944 61 S CB -0.353 62.849 63.200 0.004 0.000 0.762 61 S HN 0.117 8.401 8.310 0.006 0.030 0.526 62 M N -0.675 118.930 119.600 0.008 0.000 2.509 62 M HA -0.080 4.404 4.480 0.007 0.000 0.250 62 M C -0.528 175.777 176.300 0.009 0.000 1.132 62 M CA 0.881 56.186 55.300 0.008 0.000 1.080 62 M CB 0.930 33.536 32.600 0.010 0.000 1.408 62 M HN -0.448 7.676 8.290 0.009 0.171 0.484 63 L N -1.102 120.127 121.223 0.009 0.000 2.399 63 L HA 0.093 4.631 4.340 0.010 -0.192 0.266 63 L C -0.619 176.255 176.870 0.006 0.000 1.114 63 L CA -0.971 53.874 54.840 0.009 0.000 0.804 63 L CB 1.408 43.474 42.059 0.011 0.000 1.146 63 L HN -0.852 7.325 8.230 0.009 0.058 0.451 64 E N 1.883 122.086 120.200 0.005 0.000 2.294 64 E HA 0.387 4.738 4.350 0.001 0.000 0.272 64 E C -2.696 173.904 176.600 -0.001 0.000 0.896 64 E CA -3.302 53.098 56.400 0.002 0.000 0.802 64 E CB 3.620 33.321 29.700 0.001 0.000 1.267 64 E HN 0.214 8.578 8.360 0.006 0.000 0.406 65 P HA -0.043 4.502 4.420 -0.008 -0.130 0.265 65 P C -0.816 176.478 177.300 -0.011 0.000 1.193 65 P CA 0.064 63.159 63.100 -0.009 0.000 0.765 65 P CB 0.374 32.068 31.700 -0.011 0.000 0.823 66 V N 4.787 124.692 119.914 -0.015 0.000 2.385 66 V HA 0.159 4.272 4.120 -0.010 0.000 0.269 66 V C 0.164 176.243 176.094 -0.025 0.000 1.043 66 V CA -2.476 59.814 62.300 -0.016 0.000 0.906 66 V CB -0.223 31.591 31.823 -0.014 0.000 0.995 66 V HN 0.592 8.660 8.190 -0.018 0.112 0.467 67 P HA -0.076 4.326 4.420 -0.029 0.000 0.217 67 P C 0.721 178.007 177.300 -0.023 0.000 1.154 67 P CA 2.162 65.248 63.100 -0.022 0.000 0.841 67 P CB 0.355 32.047 31.700 -0.013 0.000 0.790 68 E N -1.524 118.669 120.200 -0.012 0.000 2.338 68 E HA -0.188 4.162 4.350 0.001 0.000 0.197 68 E C 0.917 177.517 176.600 0.000 0.000 1.007 68 E CA 2.414 58.814 56.400 -0.001 0.000 0.849 68 E CB -1.246 28.459 29.700 0.009 0.000 0.774 68 E HN 0.507 8.862 8.360 -0.008 0.000 0.506 69 L N -2.055 119.155 121.223 -0.023 0.000 2.200 69 L HA 0.034 4.366 4.340 -0.013 0.000 0.200 69 L C 1.525 178.287 176.870 -0.181 0.000 1.072 69 L CA 1.514 56.315 54.840 -0.064 0.000 0.787 69 L CB 0.130 42.166 42.059 -0.039 0.000 0.957 69 L HN -0.557 7.617 8.230 -0.026 0.040 0.459 70 K N 0.632 120.950 120.400 -0.136 0.000 2.057 70 K HA -0.387 3.805 4.320 -0.213 0.000 0.207 70 K C 2.306 178.826 176.600 -0.134 0.000 1.049 70 K CA 3.715 59.911 56.287 -0.151 0.000 0.931 70 K CB -0.204 32.240 32.500 -0.094 0.000 0.714 70 K HN -0.625 7.571 8.250 -0.089 0.000 0.440 71 E N -1.774 118.376 120.200 -0.084 0.000 2.150 71 E HA -0.269 4.052 4.350 -0.047 0.000 0.193 71 E C 2.756 179.331 176.600 -0.042 0.000 0.985 71 E CA 3.041 59.411 56.400 -0.050 0.000 0.814 71 E CB -0.552 29.135 29.700 -0.022 0.000 0.752 71 E HN -0.132 8.188 8.360 -0.067 0.000 0.466 72 Q N -0.675 119.091 119.800 -0.055 0.000 2.083 72 Q HA -0.183 4.200 4.340 0.073 0.000 0.198 72 Q C 2.671 178.610 176.000 -0.101 0.000 0.969 72 Q CA 2.458 58.264 55.803 0.004 0.000 0.838 72 Q CB -0.358 28.449 28.738 0.115 0.000 0.900 72 Q HN -0.717 7.414 8.270 -0.077 0.093 0.436 73 I N 0.343 120.640 120.570 -0.456 0.000 2.163 73 I HA -0.583 3.085 4.170 -0.837 0.000 0.243 73 I C 1.748 177.773 176.117 -0.154 0.000 1.085 73 I CA 4.282 65.224 61.300 -0.596 0.000 1.347 73 I CB -0.116 37.445 38.000 -0.732 0.000 1.044 73 I HN 0.538 8.460 8.210 -0.479 0.000 0.408 74 Q N -0.819 118.910 119.800 -0.118 0.000 2.167 74 Q HA -0.290 4.012 4.340 -0.064 0.000 0.202 74 Q C 2.104 178.104 176.000 0.000 0.000 0.970 74 Q CA 2.822 58.592 55.803 -0.054 0.000 0.855 74 Q CB -1.305 27.400 28.738 -0.055 0.000 0.911 74 Q HN -0.134 8.043 8.270 -0.154 0.000 0.438 75 A N 0.024 122.864 122.820 0.033 0.000 1.898 75 A HA -0.223 4.116 4.320 0.032 0.000 0.216 75 A C 1.600 179.253 177.584 0.115 0.000 1.181 75 A CA 2.409 54.485 52.037 0.065 0.000 0.620 75 A CB -1.018 18.028 19.000 0.078 0.000 0.819 75 A HN -0.707 7.453 8.150 0.016 0.000 0.442 76 W N 0.039 121.343 121.300 0.007 0.000 2.355 76 W HA -0.297 4.412 4.660 0.081 0.000 0.309 76 W C 1.683 178.216 176.519 0.023 0.000 1.206 76 W CA 3.727 61.110 57.345 0.064 0.000 1.284 76 W CB 0.086 29.670 29.460 0.205 0.000 1.145 76 W HN -0.126 8.241 8.180 0.312 0.000 0.502 77 M N -2.400 117.233 119.600 0.054 0.000 2.202 77 M HA -0.592 3.694 4.480 -0.325 0.000 0.262 77 M C 2.133 178.372 176.300 -0.101 0.000 1.063 77 M CA 4.189 59.400 55.300 -0.150 0.000 1.097 77 M CB -0.361 32.129 32.600 -0.183 0.000 1.382 77 M HN 0.205 8.630 8.290 0.226 0.000 0.413 78 R N -0.578 119.881 120.500 -0.068 0.000 2.081 78 R HA -0.462 3.856 4.340 -0.036 0.000 0.235 78 R C 1.992 178.232 176.300 -0.100 0.000 1.131 78 R CA 3.985 60.051 56.100 -0.057 0.000 0.960 78 R CB -0.127 30.155 30.300 -0.030 0.000 0.856 78 R HN -0.501 7.734 8.270 -0.037 0.013 0.436 79 E N -1.207 118.902 120.200 -0.152 0.000 2.106 79 E HA -0.259 4.021 4.350 -0.115 0.000 0.192 79 E C 2.660 179.120 176.600 -0.232 0.000 0.984 79 E CA 2.792 59.086 56.400 -0.177 0.000 0.806 79 E CB -0.350 29.238 29.700 -0.187 0.000 0.750 79 E HN -0.582 7.689 8.360 -0.149 0.000 0.458 80 K N -2.634 117.557 120.400 -0.348 0.000 2.148 80 K HA -0.212 3.944 4.320 -0.274 0.000 0.204 80 K C 2.123 178.637 176.600 -0.144 0.000 1.050 80 K CA 1.709 57.824 56.287 -0.286 0.000 0.942 80 K CB -0.560 31.726 32.500 -0.356 0.000 0.724 80 K HN -0.549 7.419 8.250 -0.471 0.000 0.446 81 Q N -2.599 117.143 119.800 -0.096 0.000 2.096 81 Q HA -0.078 4.210 4.340 -0.087 0.000 0.197 81 Q C 2.604 178.527 176.000 -0.129 0.000 0.964 81 Q CA 2.615 58.369 55.803 -0.082 0.000 0.838 81 Q CB 0.762 29.481 28.738 -0.032 0.000 0.906 81 Q HN -0.507 7.707 8.270 -0.094 0.000 0.444 82 S N -0.894 114.729 115.700 -0.130 0.000 2.555 82 S HA -0.084 4.266 4.470 -0.201 0.000 0.230 82 S C 1.216 175.698 174.600 -0.197 0.000 0.978 82 S CA 2.138 60.242 58.200 -0.160 0.000 0.934 82 S CB -0.368 62.774 63.200 -0.097 0.000 0.766 82 S HN 0.206 8.449 8.310 -0.111 0.000 0.533 83 S N 0.162 115.771 115.700 -0.152 0.000 2.481 83 S HA -0.114 4.329 4.470 -0.045 0.000 0.231 83 S C -0.222 174.305 174.600 -0.122 0.000 0.996 83 S CA 2.477 60.616 58.200 -0.102 0.000 0.942 83 S CB 0.276 63.429 63.200 -0.078 0.000 0.768 83 S HN -0.494 7.677 8.310 -0.142 0.054 0.520 84 D N 0.431 120.703 120.400 -0.214 0.000 2.175 84 D HA 0.116 4.713 4.640 -0.071 0.000 0.248 84 D C -1.462 174.609 176.300 -0.382 0.000 1.047 84 D CA -0.287 53.604 54.000 -0.183 0.000 0.883 84 D CB 1.404 42.126 40.800 -0.129 0.000 1.180 84 D HN -0.820 7.364 8.370 -0.229 0.049 0.438 85 H N 0.000 119.057 119.070 -0.021 0.000 2.539 85 H HA 0.000 4.546 4.556 -0.016 0.000 0.296 85 H CA 0.000 56.038 56.048 -0.017 0.000 1.023 85 H CB 0.000 29.753 29.762 -0.014 0.000 1.292 85 H HN 0.000 8.315 8.280 0.058 0.000 0.496