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 2dl5_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTLR NYPLTCKVVY SYKASQPDEL TIEEHEVLEV IEDGDMEDWV DATA SEQUENCE KARNKVGQVG YVPEKYLQFP TSSGPSSG 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 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 1 G HA3 0.000 3.957 3.960 -0.005 0.000 0.000 1 G C 0.000 174.897 174.900 -0.006 0.000 0.000 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.000 2 S N 3.678 119.375 115.700 -0.004 0.000 2.430 2 S HA 0.159 4.626 4.470 -0.005 0.000 0.282 2 S C 0.652 175.251 174.600 -0.001 0.000 1.186 2 S CA 0.128 58.327 58.200 -0.003 0.000 1.060 2 S CB 0.598 63.796 63.200 -0.003 0.000 0.966 2 S HN -0.006 8.302 8.310 -0.003 0.000 0.501 3 S N 3.717 119.417 115.700 -0.001 0.000 3.405 3 S HA -0.309 4.161 4.470 0.001 0.000 0.378 3 S C 0.047 174.649 174.600 0.003 0.000 1.012 3 S CA 0.747 58.948 58.200 0.001 0.000 1.144 3 S CB -0.943 62.258 63.200 0.001 0.000 0.903 3 S HN 0.462 8.771 8.310 -0.002 0.000 0.470 4 G N 0.731 109.533 108.800 0.003 0.000 2.729 4 G HA2 -0.033 3.930 3.960 0.005 0.000 0.211 4 G HA3 -0.033 3.930 3.960 0.004 0.000 0.211 4 G C -0.220 174.685 174.900 0.007 0.000 1.182 4 G CA 0.315 45.418 45.100 0.005 0.000 0.851 4 G HN 0.132 8.404 8.290 0.001 0.018 0.607 5 S N -1.729 113.975 115.700 0.006 0.000 2.638 5 S HA 0.478 4.956 4.470 0.014 0.000 0.302 5 S C -0.149 174.456 174.600 0.008 0.000 1.096 5 S CA -1.568 56.638 58.200 0.010 0.000 0.953 5 S CB 1.157 64.363 63.200 0.011 0.000 1.107 5 S HN -0.514 7.798 8.310 0.003 0.000 0.503 6 S N 0.697 116.407 115.700 0.017 0.000 3.019 6 S HA 0.232 4.706 4.470 0.008 0.000 0.258 6 S C -1.651 172.973 174.600 0.041 0.000 1.082 6 S CA 0.288 58.501 58.200 0.021 0.000 0.836 6 S CB 2.040 65.257 63.200 0.027 0.000 0.834 6 S HN 0.168 8.492 8.310 0.025 0.000 0.457 7 G N -0.832 108.008 108.800 0.067 0.000 2.088 7 G HA2 0.071 4.105 3.960 0.124 0.000 0.222 7 G HA3 0.071 4.157 3.960 0.210 0.000 0.222 7 G C -0.842 174.135 174.900 0.129 0.000 1.690 7 G CA 0.329 45.510 45.100 0.136 0.000 0.923 7 G HN -0.507 7.815 8.290 0.054 0.000 0.730 8 T N 2.053 116.683 114.554 0.127 0.000 3.044 8 T HA 0.179 4.570 4.350 0.068 0.000 0.260 8 T C 0.120 174.873 174.700 0.088 0.000 1.019 8 T CA -0.231 61.921 62.100 0.086 0.000 0.921 8 T CB 0.740 69.645 68.868 0.062 0.000 1.053 8 T HN 0.390 8.716 8.240 0.143 0.000 0.533 9 L N -3.374 117.935 121.223 0.144 0.000 2.277 9 L HA 0.512 4.874 4.340 0.037 0.000 0.254 9 L C -0.789 176.050 176.870 -0.052 0.000 1.044 9 L CA -1.368 53.525 54.840 0.088 0.000 0.842 9 L CB 2.428 44.568 42.059 0.136 0.000 1.422 9 L HN -0.885 7.433 8.230 0.239 0.055 0.422 10 R N -1.249 119.143 120.500 -0.180 0.000 3.484 10 R HA -0.511 3.682 4.340 -0.246 0.000 0.260 10 R C -1.114 174.884 176.300 -0.504 0.000 1.053 10 R CA 1.040 56.879 56.100 -0.434 0.000 0.703 10 R CB -2.093 27.711 30.300 -0.826 0.000 1.089 10 R HN 0.623 8.846 8.270 -0.079 0.000 0.459 11 N N -7.055 111.512 118.700 -0.222 0.000 2.701 11 N HA -0.419 4.285 4.740 -0.059 0.000 0.252 11 N C -0.766 174.671 175.510 -0.121 0.000 1.002 11 N CA 1.210 54.182 53.050 -0.130 0.000 0.758 11 N CB -0.874 37.548 38.487 -0.109 0.000 0.937 11 N HN 0.038 8.315 8.380 -0.139 0.020 0.538 12 Y N -1.263 119.029 120.300 -0.013 0.000 2.426 12 Y HA -0.122 4.465 4.550 -0.053 -0.069 0.344 12 Y C -1.441 174.446 175.900 -0.022 0.000 1.256 12 Y CA -0.841 57.243 58.100 -0.026 0.000 1.451 12 Y CB -0.106 38.349 38.460 -0.007 0.000 1.342 12 Y HN 0.010 8.144 8.280 -0.045 0.119 0.600 13 P HA 0.139 4.909 4.420 0.355 -0.137 0.273 13 P C -1.650 175.768 177.300 0.196 0.000 1.250 13 P CA -0.884 62.356 63.100 0.234 0.000 0.793 13 P CB 1.181 32.927 31.700 0.077 0.000 1.011 14 L N -0.504 120.840 121.223 0.201 0.000 2.446 14 L HA 0.345 4.628 4.340 -0.095 0.000 0.268 14 L C -0.833 175.945 176.870 -0.154 0.000 0.975 14 L CA -0.795 54.003 54.840 -0.071 0.000 0.848 14 L CB 2.904 44.786 42.059 -0.295 0.000 1.225 14 L HN 0.547 8.820 8.230 0.249 0.107 0.410 15 T N 7.973 122.455 114.554 -0.120 0.000 2.814 15 T HA 0.236 4.724 4.350 -0.058 -0.172 0.297 15 T C -0.064 174.569 174.700 -0.110 0.000 0.956 15 T CA 1.333 63.383 62.100 -0.084 0.000 1.123 15 T CB 0.191 69.036 68.868 -0.037 0.000 0.902 15 T HN 0.310 8.492 8.240 -0.096 0.000 0.528 16 C N 4.108 123.377 119.300 -0.052 0.000 2.779 16 C HA 0.668 5.295 4.460 0.038 -0.145 0.314 16 C C -2.224 172.813 174.990 0.078 0.000 1.231 16 C CA -3.493 55.547 59.018 0.037 0.000 1.652 16 C CB 3.688 31.516 27.740 0.146 0.000 2.198 16 C HN 0.467 8.682 8.230 -0.025 0.000 0.483 17 K N 0.798 121.261 120.400 0.104 0.000 2.367 17 K HA 0.244 4.605 4.320 0.068 0.000 0.263 17 K C -0.802 175.849 176.600 0.085 0.000 1.000 17 K CA -1.823 54.513 56.287 0.081 0.000 0.891 17 K CB 0.740 33.280 32.500 0.066 0.000 1.117 17 K HN 0.084 8.299 8.250 0.136 0.117 0.443 18 V N 9.271 129.226 119.914 0.067 0.000 2.416 18 V HA -0.247 3.936 4.120 0.105 0.000 0.267 18 V C -0.394 175.680 176.094 -0.032 0.000 1.007 18 V CA 1.479 63.811 62.300 0.053 0.000 1.102 18 V CB -0.695 31.153 31.823 0.042 0.000 1.035 18 V HN -0.076 8.053 8.190 0.063 0.100 0.473 19 V N 4.623 124.532 119.914 -0.008 0.000 3.052 19 V HA -0.049 3.928 4.120 -0.237 0.000 0.254 19 V C -0.655 175.189 176.094 -0.418 0.000 1.100 19 V CA 1.248 63.437 62.300 -0.185 0.000 1.112 19 V CB 0.553 32.310 31.823 -0.111 0.000 0.738 19 V HN -0.386 7.864 8.190 0.101 0.000 0.469 20 Y N -0.282 119.943 120.300 -0.126 0.000 2.326 20 Y HA 0.143 4.547 4.550 -0.244 0.000 0.329 20 Y C -0.480 175.239 175.900 -0.302 0.000 0.973 20 Y CA -1.619 56.307 58.100 -0.289 0.000 1.162 20 Y CB 1.983 40.108 38.460 -0.557 0.000 1.147 20 Y HN -0.835 7.520 8.280 0.124 0.000 0.456 21 S N 4.277 119.907 115.700 -0.117 0.000 2.568 21 S HA -0.135 4.322 4.470 -0.023 0.000 0.282 21 S C -1.094 173.505 174.600 -0.001 0.000 1.338 21 S CA 0.310 58.477 58.200 -0.055 0.000 1.045 21 S CB 0.769 63.933 63.200 -0.061 0.000 0.873 21 S HN 0.185 8.408 8.310 -0.144 0.000 0.516 22 Y N 5.672 125.928 120.300 -0.073 0.000 2.298 22 Y HA 0.063 4.584 4.550 -0.049 0.000 0.322 22 Y C -2.470 173.450 175.900 0.033 0.000 1.138 22 Y CA 0.110 58.195 58.100 -0.025 0.000 1.127 22 Y CB 3.718 42.192 38.460 0.023 0.000 1.178 22 Y HN 0.277 8.520 8.280 0.115 0.106 0.428 23 K N 8.988 129.134 120.400 -0.423 0.000 2.310 23 K HA 0.038 4.266 4.320 -0.153 0.000 0.290 23 K C -0.935 175.386 176.600 -0.465 0.000 1.077 23 K CA -0.652 55.445 56.287 -0.316 0.000 0.922 23 K CB -0.183 32.194 32.500 -0.206 0.000 1.057 23 K HN 0.119 8.120 8.250 -0.415 0.000 0.479 24 A N 6.556 129.267 122.820 -0.182 0.000 2.522 24 A HA -0.040 4.291 4.320 0.018 0.000 0.256 24 A C -0.373 177.183 177.584 -0.047 0.000 1.086 24 A CA 0.950 52.968 52.037 -0.031 0.000 0.763 24 A CB 0.045 19.107 19.000 0.104 0.000 1.024 24 A HN 0.457 8.566 8.150 -0.068 0.000 0.502 25 S N 1.033 116.723 115.700 -0.017 0.000 2.502 25 S HA -0.102 4.352 4.470 -0.026 0.000 0.215 25 S C -0.817 173.796 174.600 0.021 0.000 1.009 25 S CA 0.832 59.028 58.200 -0.007 0.000 0.908 25 S CB 0.573 63.772 63.200 -0.002 0.000 0.801 25 S HN 0.399 8.730 8.310 0.034 0.000 0.505 26 Q N 0.537 120.365 119.800 0.047 0.000 2.301 26 Q HA 0.446 4.795 4.340 0.015 0.000 0.267 26 Q C -1.448 174.565 176.000 0.023 0.000 1.035 26 Q CA -2.887 52.933 55.803 0.028 0.000 0.856 26 Q CB 1.391 30.139 28.738 0.017 0.000 1.337 26 Q HN -0.461 7.860 8.270 0.084 0.000 0.450 27 P HA -0.075 4.343 4.420 -0.004 0.000 0.230 27 P C -1.003 176.283 177.300 -0.025 0.000 1.158 27 P CA 1.286 64.382 63.100 -0.007 0.000 0.769 27 P CB 0.257 31.950 31.700 -0.011 0.000 0.807 28 D N -3.116 117.271 120.400 -0.022 0.000 2.360 28 D HA 0.047 4.614 4.640 -0.121 0.000 0.210 28 D C -0.327 175.929 176.300 -0.073 0.000 1.047 28 D CA 0.301 54.261 54.000 -0.066 0.000 0.854 28 D CB 0.424 41.229 40.800 0.008 0.000 0.936 28 D HN 0.233 8.537 8.370 -0.005 0.064 0.514 29 E N -0.687 119.532 120.200 0.032 0.000 2.330 29 E HA 0.286 4.963 4.350 0.190 -0.212 0.256 29 E C -0.270 176.403 176.600 0.122 0.000 1.146 29 E CA -1.508 54.982 56.400 0.151 0.000 0.945 29 E CB 1.732 31.602 29.700 0.283 0.000 1.182 29 E HN -0.594 7.608 8.360 0.035 0.179 0.480 30 L N 0.857 122.206 121.223 0.210 0.000 2.376 30 L HA 0.323 4.717 4.340 0.090 0.000 0.275 30 L C -1.122 175.865 176.870 0.194 0.000 0.987 30 L CA -1.644 53.286 54.840 0.151 0.000 0.828 30 L CB 2.701 44.835 42.059 0.125 0.000 1.249 30 L HN -0.262 8.166 8.230 0.331 0.000 0.409 31 T N 7.436 122.065 114.554 0.125 0.000 2.761 31 T HA -0.159 4.265 4.350 0.123 0.000 0.287 31 T C -0.420 174.347 174.700 0.111 0.000 0.931 31 T CA 2.011 64.174 62.100 0.106 0.000 1.164 31 T CB -0.649 68.249 68.868 0.049 0.000 0.876 31 T HN 0.154 8.446 8.240 0.087 0.000 0.534 32 I N 2.504 123.165 120.570 0.151 0.000 2.797 32 I HA 0.527 4.754 4.170 0.094 0.000 0.307 32 I C -2.023 174.144 176.117 0.083 0.000 1.033 32 I CA -2.453 58.921 61.300 0.123 0.000 1.071 32 I CB 3.619 41.714 38.000 0.158 0.000 1.255 32 I HN 0.028 8.361 8.210 0.204 0.000 0.445 33 E N 1.185 121.413 120.200 0.047 0.000 2.366 33 E HA 0.065 4.413 4.350 -0.004 0.000 0.278 33 E C -1.934 174.639 176.600 -0.044 0.000 0.923 33 E CA -2.075 54.328 56.400 0.005 0.000 0.761 33 E CB 4.467 34.176 29.700 0.014 0.000 1.231 33 E HN 0.108 8.499 8.360 0.051 0.000 0.443 34 E N 1.365 121.477 120.200 -0.147 0.000 2.508 34 E HA -0.410 3.996 4.350 -0.304 -0.238 0.266 34 E C 0.438 176.835 176.600 -0.338 0.000 1.010 34 E CA 1.967 58.140 56.400 -0.378 0.000 0.955 34 E CB 0.170 29.483 29.700 -0.645 0.000 0.946 34 E HN 0.264 8.546 8.360 -0.130 0.000 0.454 35 H N -2.410 116.649 119.070 -0.018 0.000 2.903 35 H HA -0.460 4.090 4.556 -0.010 0.000 0.285 35 H C -1.448 173.883 175.328 0.005 0.000 1.231 35 H CA 0.969 57.011 56.048 -0.009 0.000 1.135 35 H CB -2.415 27.338 29.762 -0.015 0.000 1.328 35 H HN 0.416 8.466 8.280 -0.384 0.000 0.388 36 E N -0.289 119.951 120.200 0.067 0.000 2.402 36 E HA 0.175 4.566 4.350 0.069 0.000 0.244 36 E C -1.532 175.101 176.600 0.056 0.000 0.945 36 E CA -1.635 54.802 56.400 0.061 0.000 0.774 36 E CB 1.097 30.828 29.700 0.052 0.000 1.296 36 E HN -0.398 7.952 8.360 0.018 0.021 0.414 37 V N 7.485 127.432 119.914 0.054 0.000 2.470 37 V HA 0.206 4.526 4.120 0.056 -0.166 0.276 37 V C -1.011 175.108 176.094 0.043 0.000 1.040 37 V CA -0.285 62.044 62.300 0.049 0.000 1.008 37 V CB 0.371 32.218 31.823 0.040 0.000 0.990 37 V HN 0.378 8.601 8.190 0.055 0.000 0.477 38 L N 7.182 128.434 121.223 0.047 0.000 2.341 38 L HA 0.422 4.782 4.340 0.034 0.000 0.267 38 L C -1.455 175.428 176.870 0.021 0.000 1.022 38 L CA -1.909 52.956 54.840 0.040 0.000 0.844 38 L CB 2.495 44.590 42.059 0.060 0.000 1.436 38 L HN 0.132 8.397 8.230 0.058 0.000 0.483 39 E N -0.406 119.802 120.200 0.014 0.000 2.325 39 E HA 0.268 4.609 4.350 -0.015 0.000 0.248 39 E C -0.776 175.815 176.600 -0.015 0.000 0.912 39 E CA -1.264 55.134 56.400 -0.004 0.000 0.782 39 E CB 2.048 31.746 29.700 -0.003 0.000 1.264 39 E HN 0.127 8.499 8.360 0.020 0.000 0.417 40 V N 7.797 127.699 119.914 -0.021 0.000 2.446 40 V HA -0.122 4.133 4.120 -0.053 -0.166 0.276 40 V C 0.403 176.356 176.094 -0.236 0.000 1.030 40 V CA 1.201 63.461 62.300 -0.067 0.000 1.033 40 V CB -0.214 31.640 31.823 0.051 0.000 0.993 40 V HN 0.642 8.812 8.190 -0.033 0.000 0.477 41 I N 1.375 121.768 120.570 -0.295 0.000 3.526 41 I HA 0.418 4.438 4.170 -0.251 0.000 0.294 41 I C -0.966 174.820 176.117 -0.550 0.000 1.229 41 I CA 0.011 61.118 61.300 -0.321 0.000 1.408 41 I CB 1.551 39.469 38.000 -0.135 0.000 1.127 41 I HN 0.062 8.154 8.210 -0.197 0.000 0.439 42 E N -2.812 117.063 120.200 -0.542 0.000 2.433 42 E HA 0.342 4.389 4.350 -0.505 0.000 0.278 42 E C -1.393 175.052 176.600 -0.259 0.000 0.976 42 E CA -1.472 54.687 56.400 -0.402 0.000 0.793 42 E CB 4.251 33.882 29.700 -0.116 0.000 1.311 42 E HN -0.836 7.286 8.360 -0.396 0.000 0.460 43 D N -0.865 119.507 120.400 -0.046 0.000 2.323 43 D HA -0.096 4.645 4.640 0.168 0.000 0.239 43 D C -0.012 176.348 176.300 0.101 0.000 1.129 43 D CA 0.213 54.283 54.000 0.115 0.000 0.865 43 D CB -0.369 40.544 40.800 0.188 0.000 0.913 43 D HN 0.320 8.681 8.370 -0.015 0.000 0.517 44 G N 0.551 109.417 108.800 0.111 0.000 2.907 44 G HA2 -0.431 3.741 3.960 0.352 0.000 0.242 44 G HA3 -0.431 3.607 3.960 0.129 0.000 0.242 44 G C -0.697 174.171 174.900 -0.052 0.000 1.448 44 G CA 0.094 45.276 45.100 0.137 0.000 0.911 44 G HN -0.568 7.649 8.290 0.081 0.122 0.553 45 D N -0.901 119.300 120.400 -0.332 0.000 2.144 45 D HA -0.150 4.431 4.640 -0.099 0.000 0.200 45 D C 1.069 177.245 176.300 -0.208 0.000 0.978 45 D CA 2.111 55.954 54.000 -0.261 0.000 0.833 45 D CB 0.108 40.693 40.800 -0.358 0.000 0.961 45 D HN 0.008 7.889 8.370 -0.815 0.000 0.470 46 M N -2.136 117.308 119.600 -0.259 0.000 2.363 46 M HA 0.145 4.575 4.480 -0.082 0.000 0.280 46 M C 0.170 176.479 176.300 0.015 0.000 1.182 46 M CA -0.729 54.516 55.300 -0.091 0.000 0.974 46 M CB 1.187 33.755 32.600 -0.053 0.000 1.452 46 M HN -0.727 7.296 8.290 -0.444 0.000 0.507 47 E N -1.023 119.206 120.200 0.048 0.000 2.057 47 E HA -0.094 4.281 4.350 0.042 0.000 0.190 47 E C 0.630 177.253 176.600 0.038 0.000 0.969 47 E CA 1.590 58.015 56.400 0.041 0.000 0.812 47 E CB 0.402 30.113 29.700 0.017 0.000 0.777 47 E HN 0.130 8.520 8.360 0.050 0.000 0.455 48 D N -1.101 119.325 120.400 0.043 0.000 2.219 48 D HA -0.195 4.360 4.640 -0.142 0.000 0.205 48 D C 0.111 176.303 176.300 -0.179 0.000 0.970 48 D CA 2.684 56.626 54.000 -0.097 0.000 0.851 48 D CB 0.185 40.901 40.800 -0.140 0.000 0.943 48 D HN -0.140 8.284 8.370 0.091 0.000 0.488 49 W N -4.756 116.492 121.300 -0.088 0.000 2.438 49 W HA 0.494 5.306 4.660 -0.039 -0.176 0.324 49 W C -0.654 175.861 176.519 -0.007 0.000 1.119 49 W CA -0.654 56.657 57.345 -0.056 0.000 1.221 49 W CB 1.858 31.263 29.460 -0.092 0.000 1.253 49 W HN -0.882 7.491 8.180 0.366 0.027 0.555 50 V N -7.695 112.389 119.914 0.285 0.000 3.074 50 V HA 0.487 4.856 4.120 0.210 -0.123 0.314 50 V C -1.953 174.326 176.094 0.308 0.000 1.117 50 V CA -3.100 59.350 62.300 0.250 0.000 1.014 50 V CB 3.610 35.579 31.823 0.244 0.000 1.057 50 V HN 0.670 9.030 8.190 0.283 0.000 0.438 51 K N 1.696 122.224 120.400 0.214 0.000 2.234 51 K HA 0.466 5.106 4.320 0.232 -0.181 0.277 51 K C -1.491 175.142 176.600 0.054 0.000 1.038 51 K CA -1.086 55.300 56.287 0.167 0.000 0.888 51 K CB 1.633 34.210 32.500 0.129 0.000 1.091 51 K HN 0.437 8.696 8.250 0.127 0.067 0.467 52 A N 4.595 127.454 122.820 0.064 0.000 2.515 52 A HA 0.612 5.075 4.320 0.002 -0.142 0.296 52 A C -2.496 175.102 177.584 0.023 0.000 1.094 52 A CA -1.727 50.333 52.037 0.037 0.000 0.718 52 A CB 4.332 23.377 19.000 0.075 0.000 1.307 52 A HN 0.037 8.239 8.150 0.087 0.000 0.408 53 R N 0.790 121.297 120.500 0.012 0.000 2.393 53 R HA 0.842 5.397 4.340 0.006 -0.210 0.315 53 R C -0.272 176.039 176.300 0.018 0.000 0.952 53 R CA -1.800 54.304 56.100 0.008 0.000 0.842 53 R CB 2.867 33.164 30.300 -0.005 0.000 1.163 53 R HN -0.276 7.998 8.270 0.007 0.000 0.450 54 N N 8.041 126.754 118.700 0.023 0.000 2.322 54 N HA 0.014 4.774 4.740 0.033 0.000 0.270 54 N C 1.270 176.791 175.510 0.019 0.000 1.286 54 N CA -1.211 51.856 53.050 0.028 0.000 0.948 54 N CB 0.190 38.697 38.487 0.034 0.000 1.164 54 N HN -0.107 8.285 8.380 0.021 0.000 0.551 55 K N -1.026 119.387 120.400 0.021 0.000 2.209 55 K HA -0.252 4.076 4.320 0.013 0.000 0.204 55 K C 0.327 176.934 176.600 0.011 0.000 1.048 55 K CA 2.615 58.911 56.287 0.015 0.000 0.940 55 K CB -0.815 31.695 32.500 0.017 0.000 0.729 55 K HN 0.488 8.754 8.250 0.026 0.000 0.451 56 V N -6.085 113.837 119.914 0.012 0.000 2.809 56 V HA 0.083 4.208 4.120 0.007 0.000 0.256 56 V C 0.725 176.822 176.094 0.004 0.000 1.080 56 V CA 0.472 62.777 62.300 0.008 0.000 1.102 56 V CB -0.096 31.733 31.823 0.010 0.000 0.705 56 V HN -0.612 7.562 8.190 0.016 0.026 0.475 57 G N -1.851 106.952 108.800 0.004 0.000 2.218 57 G HA2 -0.381 3.578 3.960 -0.001 0.000 0.216 57 G HA3 -0.381 3.577 3.960 -0.003 0.000 0.216 57 G C -0.555 174.342 174.900 -0.006 0.000 0.994 57 G CA -0.399 44.701 45.100 -0.001 0.000 0.637 57 G HN -0.625 7.606 8.290 0.008 0.064 0.505 58 Q N 0.366 120.164 119.800 -0.003 0.000 2.300 58 Q HA -0.106 4.224 4.340 -0.017 0.000 0.280 58 Q C -0.985 175.006 176.000 -0.014 0.000 1.033 58 Q CA 0.348 56.145 55.803 -0.010 0.000 0.903 58 Q CB 0.838 29.575 28.738 -0.001 0.000 1.195 58 Q HN -0.573 7.659 8.270 0.003 0.040 0.386 59 V N 4.253 124.144 119.914 -0.038 0.000 2.384 59 V HA 0.691 5.005 4.120 -0.031 -0.213 0.287 59 V C -0.422 175.603 176.094 -0.115 0.000 1.020 59 V CA -1.357 60.909 62.300 -0.057 0.000 0.850 59 V CB 0.865 32.649 31.823 -0.064 0.000 0.987 59 V HN 0.087 8.250 8.190 -0.045 0.000 0.436 60 G N 3.786 112.525 108.800 -0.101 0.000 2.727 60 G HA2 0.496 4.210 3.960 -0.409 0.000 0.289 60 G HA3 0.496 4.465 3.960 -0.089 -0.062 0.289 60 G C -2.693 172.159 174.900 -0.079 0.000 1.418 60 G CA -0.361 44.625 45.100 -0.191 0.000 0.818 60 G HN -0.337 7.933 8.290 -0.033 0.000 0.486 61 Y N -1.225 119.159 120.300 0.140 0.000 2.316 61 Y HA 0.658 5.555 4.550 0.224 -0.213 0.331 61 Y C 0.176 176.361 175.900 0.475 0.000 1.083 61 Y CA -1.104 57.145 58.100 0.249 0.000 1.206 61 Y CB 0.887 39.425 38.460 0.130 0.000 1.195 61 Y HN -0.154 8.009 8.280 -0.195 0.000 0.497 62 V N -3.850 116.436 119.914 0.621 0.000 3.007 62 V HA 0.619 5.001 4.120 0.437 0.000 0.311 62 V C -2.518 173.524 176.094 -0.086 0.000 1.120 62 V CA -4.197 58.302 62.300 0.333 0.000 0.980 62 V CB 3.315 35.257 31.823 0.198 0.000 1.033 62 V HN 0.649 9.164 8.190 0.542 0.000 0.429 63 P HA 0.240 4.082 4.420 -1.176 -0.128 0.271 63 P C 0.049 177.097 177.300 -0.421 0.000 1.233 63 P CA -0.407 62.157 63.100 -0.894 0.000 0.764 63 P CB 0.342 31.401 31.700 -1.069 0.000 0.825 64 E N 6.281 126.260 120.200 -0.367 0.000 2.106 64 E HA -0.349 3.934 4.350 -0.111 0.000 0.192 64 E C 1.694 178.098 176.600 -0.327 0.000 0.984 64 E CA 2.620 58.859 56.400 -0.267 0.000 0.806 64 E CB 0.048 29.557 29.700 -0.318 0.000 0.750 64 E HN -0.083 8.018 8.360 -0.432 0.000 0.458 65 K N -2.974 117.163 120.400 -0.438 0.000 2.107 65 K HA -0.309 3.785 4.320 -0.375 0.000 0.211 65 K C 1.405 177.792 176.600 -0.354 0.000 1.049 65 K CA 2.565 58.573 56.287 -0.465 0.000 0.927 65 K CB -0.859 31.248 32.500 -0.654 0.000 0.714 65 K HN 0.235 8.187 8.250 -0.496 0.000 0.452 66 Y N -3.700 116.480 120.300 -0.200 0.000 2.420 66 Y HA -0.108 4.426 4.550 -0.026 0.000 0.292 66 Y C -0.028 175.900 175.900 0.047 0.000 1.119 66 Y CA -0.023 58.045 58.100 -0.053 0.000 1.229 66 Y CB 0.423 38.852 38.460 -0.053 0.000 1.026 66 Y HN -0.896 7.137 8.280 -0.390 0.013 0.554 67 L N -2.870 118.434 121.223 0.136 0.000 2.490 67 L HA -0.180 4.287 4.340 0.211 0.000 0.274 67 L C -0.568 176.425 176.870 0.205 0.000 1.201 67 L CA 0.509 55.465 54.840 0.192 0.000 0.869 67 L CB 0.052 42.270 42.059 0.264 0.000 1.123 67 L HN -0.805 7.313 8.230 0.024 0.127 0.484 68 Q N 3.337 123.287 119.800 0.250 0.000 2.569 68 Q HA 0.142 4.592 4.340 0.182 0.000 0.226 68 Q C -0.727 175.467 176.000 0.325 0.000 1.136 68 Q CA -1.510 54.427 55.803 0.224 0.000 0.947 68 Q CB -0.551 28.274 28.738 0.144 0.000 1.218 68 Q HN -0.028 8.380 8.270 0.230 0.000 0.547 69 F N 7.234 127.205 119.950 0.035 0.000 2.490 69 F HA 0.015 4.565 4.527 0.039 0.000 0.336 69 F C -0.475 175.336 175.800 0.019 0.000 1.178 69 F CA -2.054 55.962 58.000 0.028 0.000 1.301 69 F CB -0.900 38.109 39.000 0.014 0.000 1.175 69 F HN -0.359 8.201 8.300 0.433 0.000 0.593 70 P HA -0.079 4.374 4.420 0.054 0.000 0.216 70 P C -0.275 177.068 177.300 0.071 0.000 1.153 70 P CA 0.897 64.030 63.100 0.056 0.000 0.844 70 P CB 0.319 32.013 31.700 -0.009 0.000 0.787 71 T N 0.036 114.645 114.554 0.092 0.000 2.758 71 T HA -0.228 4.148 4.350 0.042 0.000 0.249 71 T C -0.277 174.464 174.700 0.068 0.000 1.011 71 T CA 0.581 62.724 62.100 0.072 0.000 1.301 71 T CB -0.391 68.528 68.868 0.084 0.000 0.992 71 T HN -0.303 8.004 8.240 0.111 0.000 0.549 72 S N 5.552 121.281 115.700 0.047 0.000 2.758 72 S HA 0.123 4.618 4.470 0.042 0.000 0.292 72 S C 0.437 175.051 174.600 0.023 0.000 1.131 72 S CA -0.660 57.563 58.200 0.038 0.000 0.997 72 S CB 1.311 64.533 63.200 0.036 0.000 1.111 72 S HN -0.115 8.218 8.310 0.039 0.000 0.552 73 S N 0.488 116.199 115.700 0.018 0.000 2.655 73 S HA 0.087 4.562 4.470 0.010 0.000 0.231 73 S C 0.468 175.074 174.600 0.011 0.000 1.044 73 S CA 0.236 58.443 58.200 0.011 0.000 0.910 73 S CB 0.400 63.604 63.200 0.007 0.000 0.833 73 S HN 0.214 8.536 8.310 0.021 0.000 0.581 74 G N 2.070 110.877 108.800 0.012 0.000 2.685 74 G HA2 -0.224 3.744 3.960 0.013 0.000 0.387 74 G HA3 -0.224 3.742 3.960 0.010 0.000 0.387 74 G C -2.830 172.075 174.900 0.008 0.000 1.324 74 G CA -1.061 44.046 45.100 0.011 0.000 0.878 74 G HN 0.026 8.325 8.290 0.014 0.000 0.527 75 P HA 0.142 4.565 4.420 0.006 0.000 0.275 75 P C -1.104 176.199 177.300 0.004 0.000 1.270 75 P CA -0.736 62.368 63.100 0.006 0.000 0.791 75 P CB 0.648 32.352 31.700 0.006 0.000 1.089 76 S N -0.238 115.464 115.700 0.004 0.000 2.652 76 S HA 0.091 4.562 4.470 0.002 0.000 0.270 76 S C 0.483 175.085 174.600 0.002 0.000 1.243 76 S CA -0.126 58.075 58.200 0.002 0.000 0.999 76 S CB 0.236 63.437 63.200 0.002 0.000 0.973 76 S HN -0.109 8.203 8.310 0.004 0.000 0.544 77 S N 2.061 117.762 115.700 0.002 0.000 2.885 77 S HA -0.157 4.314 4.470 0.002 0.000 0.334 77 S C 0.460 175.060 174.600 0.002 0.000 1.224 77 S CA 1.722 59.923 58.200 0.001 0.000 1.080 77 S CB -0.039 63.161 63.200 0.001 0.000 0.801 77 S HN 0.117 8.428 8.310 0.001 0.000 0.510 78 G N 0.000 108.801 108.800 0.002 0.000 5.446 78 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 78 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 78 G CA 0.000 45.101 45.100 0.002 0.000 0.502 78 G HN 0.000 8.291 8.290 0.002 0.000 0.925