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 1wrt_1_R DATA FIRST_RESID 4 DATA SEQUENCE QSPYSAAMAE QRHQEWLRFV DLLKNAYQND LHLPLLNLML TPDEREALGT DATA SEQUENCE RVRIVEELLR GEMSQRELKN ELGAGIATIT RGSNSLKAAP VELRQWLEEV DATA SEQUENCE LLKS 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 4 Q HA 0.000 4.347 4.340 0.012 0.000 0.214 4 Q C 0.000 176.012 176.000 0.019 0.000 1.003 4 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 4 Q CB 0.000 28.747 28.738 0.014 0.000 1.108 5 S N 1.986 117.701 115.700 0.025 0.000 3.477 5 S HA -0.081 4.413 4.470 0.041 0.000 0.426 5 S C -1.202 173.425 174.600 0.045 0.000 0.874 5 S CA 0.146 58.365 58.200 0.032 0.000 1.341 5 S CB 0.321 63.529 63.200 0.014 0.000 0.917 5 S HN -0.156 8.169 8.310 0.025 0.000 0.607 6 P HA 0.043 4.508 4.420 0.074 0.000 0.233 6 P C -0.922 176.495 177.300 0.195 0.000 1.167 6 P CA 1.028 64.189 63.100 0.101 0.000 0.770 6 P CB 0.294 32.047 31.700 0.088 0.000 0.837 7 Y N -5.270 115.032 120.300 0.002 0.000 2.978 7 Y HA -0.011 4.541 4.550 0.003 0.000 0.304 7 Y C -1.470 174.432 175.900 0.003 0.000 0.957 7 Y CA -0.368 57.733 58.100 0.003 0.000 1.204 7 Y CB 1.017 39.478 38.460 0.002 0.000 1.428 7 Y HN -0.583 7.729 8.280 0.154 0.061 0.584 8 S N 2.182 117.925 115.700 0.071 0.000 2.430 8 S HA 0.014 4.517 4.470 0.055 0.000 0.282 8 S C -0.887 173.692 174.600 -0.035 0.000 1.186 8 S CA 1.015 59.233 58.200 0.029 0.000 1.060 8 S CB -0.435 62.788 63.200 0.038 0.000 0.966 8 S HN -0.413 7.950 8.310 0.089 0.000 0.501 9 A N 4.483 127.267 122.820 -0.060 0.000 2.515 9 A HA 0.235 4.524 4.320 -0.052 0.000 0.298 9 A C -2.001 175.558 177.584 -0.041 0.000 1.059 9 A CA -0.665 51.330 52.037 -0.070 0.000 0.698 9 A CB 2.065 20.986 19.000 -0.132 0.000 1.289 9 A HN -0.007 8.116 8.150 -0.045 0.000 0.404 10 A N 1.436 124.239 122.820 -0.029 0.000 2.287 10 A HA 0.109 4.425 4.320 -0.007 0.000 0.273 10 A C -0.019 177.556 177.584 -0.016 0.000 1.091 10 A CA -0.003 52.025 52.037 -0.014 0.000 0.817 10 A CB 0.239 19.235 19.000 -0.006 0.000 1.069 10 A HN 0.115 8.247 8.150 -0.031 0.000 0.492 11 M N 0.745 120.343 119.600 -0.005 0.000 2.412 11 M HA -0.119 4.354 4.480 -0.011 0.000 0.263 11 M C 0.253 176.553 176.300 0.000 0.000 1.122 11 M CA 1.801 57.099 55.300 -0.003 0.000 1.179 11 M CB 0.117 32.720 32.600 0.005 0.000 1.335 11 M HN 0.340 8.631 8.290 0.002 0.000 0.465 12 A N -4.894 117.931 122.820 0.007 0.000 2.631 12 A HA 0.086 4.409 4.320 0.006 0.000 0.258 12 A C -0.891 176.703 177.584 0.017 0.000 1.027 12 A CA -0.103 51.941 52.037 0.011 0.000 1.015 12 A CB 0.297 19.306 19.000 0.016 0.000 1.206 12 A HN -0.372 7.784 8.150 0.010 0.000 0.556 13 E N -2.785 117.424 120.200 0.015 0.000 4.619 13 E HA -0.377 3.983 4.350 0.017 0.000 0.199 13 E C -0.774 175.845 176.600 0.032 0.000 1.490 13 E CA 0.483 56.895 56.400 0.019 0.000 2.467 13 E CB -0.510 29.200 29.700 0.016 0.000 2.095 13 E HN -0.145 8.222 8.360 0.011 0.000 0.456 14 Q N -1.708 118.114 119.800 0.036 0.000 0.380 14 Q HA -0.289 4.083 4.340 0.054 0.000 0.326 14 Q C -1.029 175.008 176.000 0.061 0.000 1.091 14 Q CA 1.401 57.237 55.803 0.056 0.000 0.214 14 Q CB -0.056 28.724 28.738 0.070 0.000 5.642 14 Q HN 0.375 8.662 8.270 0.029 0.000 0.305 15 R N -2.238 118.313 120.500 0.085 0.000 2.540 15 R HA 0.044 4.429 4.340 0.075 0.000 0.273 15 R C 0.556 176.933 176.300 0.128 0.000 0.937 15 R CA 0.537 56.685 56.100 0.080 0.000 1.127 15 R CB 0.790 31.115 30.300 0.042 0.000 1.745 15 R HN 0.298 8.633 8.270 0.109 0.000 0.485 16 H N 1.321 120.446 119.070 0.093 0.000 2.472 16 H HA -0.360 4.307 4.556 0.185 0.000 0.296 16 H C 1.551 176.979 175.328 0.168 0.000 1.120 16 H CA 3.432 59.569 56.048 0.148 0.000 1.250 16 H CB -0.033 29.800 29.762 0.119 0.000 1.366 16 H HN 0.062 8.468 8.280 0.211 0.000 0.524 17 Q N -2.476 117.469 119.800 0.241 0.000 2.062 17 Q HA -0.450 3.976 4.340 0.143 0.000 0.209 17 Q C 2.575 178.662 176.000 0.146 0.000 0.996 17 Q CA 2.707 58.604 55.803 0.156 0.000 0.859 17 Q CB -1.190 27.607 28.738 0.098 0.000 0.920 17 Q HN -0.055 8.297 8.270 0.206 0.041 0.415 18 E N -0.345 119.943 120.200 0.146 0.000 2.019 18 E HA -0.331 4.086 4.350 0.111 0.000 0.208 18 E C 1.693 178.411 176.600 0.196 0.000 1.030 18 E CA 2.835 59.323 56.400 0.146 0.000 0.856 18 E CB -0.605 29.175 29.700 0.132 0.000 0.781 18 E HN -0.379 8.063 8.360 0.136 0.000 0.471 19 W N -1.657 119.708 121.300 0.108 0.000 2.258 19 W HA -0.322 4.474 4.660 0.226 0.000 0.302 19 W C 1.991 178.599 176.519 0.148 0.000 1.241 19 W CA 2.404 59.836 57.345 0.145 0.000 1.246 19 W CB -0.257 29.224 29.460 0.035 0.000 1.134 19 W HN 0.042 8.429 8.180 0.345 0.000 0.531 20 L N -2.728 118.382 121.223 -0.187 0.000 2.253 20 L HA -0.220 3.719 4.340 -0.668 0.000 0.205 20 L C 2.099 178.832 176.870 -0.227 0.000 1.078 20 L CA 1.780 56.424 54.840 -0.326 0.000 0.805 20 L CB 0.089 42.120 42.059 -0.047 0.000 0.963 20 L HN -0.763 7.393 8.230 0.123 0.147 0.459 21 R N -0.473 119.984 120.500 -0.073 0.000 2.189 21 R HA -0.308 3.996 4.340 -0.060 0.000 0.223 21 R C 2.565 178.858 176.300 -0.011 0.000 1.092 21 R CA 3.226 59.306 56.100 -0.033 0.000 0.989 21 R CB 0.096 30.412 30.300 0.027 0.000 0.876 21 R HN 0.254 8.326 8.270 -0.003 0.196 0.457 22 F N 0.712 120.569 119.950 -0.154 0.000 2.104 22 F HA -0.156 4.320 4.527 -0.085 0.000 0.288 22 F C 1.187 176.871 175.800 -0.193 0.000 1.107 22 F CA 1.792 59.710 58.000 -0.136 0.000 1.208 22 F CB 0.418 39.357 39.000 -0.102 0.000 1.033 22 F HN 0.176 8.474 8.300 0.052 0.033 0.478 23 V N -1.557 117.609 119.914 -1.247 0.000 2.439 23 V HA -0.589 2.496 4.120 -1.726 0.000 0.253 23 V C 1.574 177.274 176.094 -0.657 0.000 1.074 23 V CA 3.090 64.631 62.300 -1.265 0.000 1.076 23 V CB -1.359 29.807 31.823 -1.095 0.000 0.664 23 V HN -0.671 6.990 8.190 -0.883 0.000 0.461 24 D N 0.030 120.158 120.400 -0.453 0.000 2.158 24 D HA -0.313 4.177 4.640 -0.249 0.000 0.197 24 D C 2.121 178.304 176.300 -0.195 0.000 0.995 24 D CA 3.246 57.090 54.000 -0.260 0.000 0.846 24 D CB 0.128 40.824 40.800 -0.172 0.000 0.941 24 D HN -0.543 7.529 8.370 -0.454 0.026 0.456 25 L N -1.633 119.478 121.223 -0.188 0.000 2.141 25 L HA -0.282 4.024 4.340 -0.056 0.000 0.209 25 L C 1.925 178.735 176.870 -0.100 0.000 1.094 25 L CA 2.377 57.164 54.840 -0.088 0.000 0.763 25 L CB -0.361 41.703 42.059 0.009 0.000 0.908 25 L HN 0.048 8.013 8.230 -0.225 0.131 0.437 26 L N -0.651 120.442 121.223 -0.217 0.000 2.043 26 L HA -0.482 3.826 4.340 -0.054 0.000 0.212 26 L C 1.447 178.344 176.870 0.045 0.000 1.075 26 L CA 3.689 58.462 54.840 -0.112 0.000 0.752 26 L CB -0.473 41.449 42.059 -0.229 0.000 0.891 26 L HN -0.627 7.232 8.230 -0.412 0.124 0.432 27 K N -2.038 118.345 120.400 -0.027 0.000 2.009 27 K HA -0.506 3.864 4.320 0.083 0.000 0.210 27 K C 2.311 178.940 176.600 0.048 0.000 1.049 27 K CA 3.705 60.003 56.287 0.018 0.000 0.929 27 K CB -0.731 31.720 32.500 -0.083 0.000 0.714 27 K HN -0.561 7.607 8.250 -0.135 0.001 0.440 28 N N -0.626 118.073 118.700 -0.002 0.000 2.049 28 N HA -0.422 4.320 4.740 0.002 0.000 0.198 28 N C 1.968 177.492 175.510 0.023 0.000 1.030 28 N CA 3.158 56.210 53.050 0.004 0.000 0.870 28 N CB -0.145 38.337 38.487 -0.009 0.000 1.045 28 N HN -0.828 7.531 8.380 -0.035 0.000 0.434 29 A N -0.470 122.358 122.820 0.013 0.000 1.865 29 A HA -0.352 3.969 4.320 0.002 0.000 0.217 29 A C 1.666 179.257 177.584 0.012 0.000 1.191 29 A CA 2.768 54.801 52.037 -0.007 0.000 0.623 29 A CB -0.373 18.592 19.000 -0.058 0.000 0.826 29 A HN -0.661 7.492 8.150 0.005 0.000 0.444 30 Y N -1.394 118.894 120.300 -0.020 0.000 1.979 30 Y HA -0.486 3.891 4.550 -0.289 0.000 0.262 30 Y C 2.533 178.385 175.900 -0.080 0.000 1.142 30 Y CA 3.628 61.628 58.100 -0.167 0.000 1.096 30 Y CB -0.337 37.963 38.460 -0.267 0.000 0.958 30 Y HN -0.636 7.685 8.280 0.069 0.000 0.484 31 Q N -2.695 117.175 119.800 0.117 0.000 2.669 31 Q HA -0.550 3.808 4.340 0.031 0.000 0.241 31 Q C 1.110 177.143 176.000 0.056 0.000 1.160 31 Q CA 2.880 58.714 55.803 0.053 0.000 1.028 31 Q CB -0.533 28.226 28.738 0.035 0.000 0.923 31 Q HN -0.244 8.111 8.270 0.141 0.000 0.585 32 N N -1.465 117.274 118.700 0.065 0.000 2.218 32 N HA 0.025 4.799 4.740 0.057 0.000 0.231 32 N C -0.122 175.460 175.510 0.120 0.000 1.036 32 N CA 0.953 54.045 53.050 0.069 0.000 1.139 32 N CB 1.263 39.780 38.487 0.050 0.000 1.456 32 N HN -0.078 8.338 8.380 0.065 0.003 0.608 33 D N -2.254 118.230 120.400 0.141 0.000 2.704 33 D HA 0.196 5.111 4.640 0.459 0.000 0.291 33 D C 0.144 176.524 176.300 0.134 0.000 1.610 33 D CA 0.105 54.244 54.000 0.231 0.000 0.807 33 D CB 0.863 41.736 40.800 0.122 0.000 1.233 33 D HN 0.004 8.432 8.370 0.096 0.000 0.445 34 L N 0.075 121.367 121.223 0.115 0.000 2.660 34 L HA -0.009 4.316 4.340 -0.026 0.000 0.238 34 L C -0.519 176.330 176.870 -0.035 0.000 1.161 34 L CA 0.744 55.592 54.840 0.014 0.000 0.937 34 L CB -0.989 41.077 42.059 0.013 0.000 1.122 34 L HN -0.578 7.673 8.230 0.128 0.056 0.435 35 H N -3.541 115.384 119.070 -0.241 0.000 2.595 35 H HA 0.046 4.404 4.556 -0.330 0.000 0.265 35 H C 1.096 176.265 175.328 -0.265 0.000 0.953 35 H CA 0.294 56.097 56.048 -0.407 0.000 1.197 35 H CB -0.540 28.595 29.762 -1.045 0.000 1.438 35 H HN -0.402 7.968 8.280 0.332 0.108 0.531 36 L N 1.553 122.322 121.223 -0.757 0.000 2.021 36 L HA -0.249 3.752 4.340 -0.565 0.000 0.215 36 L C -0.641 176.086 176.870 -0.239 0.000 1.074 36 L CA 4.931 59.471 54.840 -0.499 0.000 0.760 36 L CB -2.899 38.950 42.059 -0.350 0.000 0.889 36 L HN -0.548 7.175 8.230 -0.783 0.036 0.433 37 P HA -0.203 4.167 4.420 -0.083 0.000 0.210 37 P C 2.245 179.500 177.300 -0.075 0.000 1.191 37 P CA 2.587 65.630 63.100 -0.096 0.000 0.917 37 P CB -0.545 31.113 31.700 -0.070 0.000 0.778 38 L N -3.196 117.987 121.223 -0.067 0.000 2.189 38 L HA -0.359 3.974 4.340 -0.012 0.000 0.214 38 L C 2.038 178.891 176.870 -0.029 0.000 1.097 38 L CA 2.497 57.319 54.840 -0.030 0.000 0.764 38 L CB -0.070 41.983 42.059 -0.011 0.000 0.900 38 L HN -0.255 7.930 8.230 -0.075 0.000 0.436 39 L N -2.853 118.324 121.223 -0.077 0.000 2.127 39 L HA -0.336 4.005 4.340 0.002 0.000 0.211 39 L C 1.667 178.525 176.870 -0.020 0.000 1.089 39 L CA 2.996 57.809 54.840 -0.045 0.000 0.757 39 L CB 0.018 42.016 42.059 -0.101 0.000 0.899 39 L HN 0.549 8.497 8.230 -0.131 0.204 0.434 40 N N -0.239 118.438 118.700 -0.039 0.000 2.244 40 N HA -0.229 4.503 4.740 -0.014 0.000 0.183 40 N C 1.896 177.404 175.510 -0.003 0.000 1.016 40 N CA 2.849 55.886 53.050 -0.021 0.000 0.866 40 N CB -0.036 38.432 38.487 -0.031 0.000 0.980 40 N HN 0.134 8.339 8.380 -0.064 0.136 0.430 41 L N -1.839 119.384 121.223 0.000 0.000 2.633 41 L HA -0.174 4.170 4.340 0.006 0.000 0.235 41 L C 0.464 177.350 176.870 0.026 0.000 1.163 41 L CA 1.501 56.347 54.840 0.011 0.000 0.859 41 L CB -1.141 40.927 42.059 0.014 0.000 0.973 41 L HN -0.608 7.479 8.230 -0.008 0.138 0.451 42 M N -2.440 117.180 119.600 0.032 0.000 2.475 42 M HA 0.050 4.562 4.480 0.054 0.000 0.283 42 M C 0.541 176.865 176.300 0.041 0.000 1.165 42 M CA -0.379 54.951 55.300 0.050 0.000 0.976 42 M CB -0.169 32.473 32.600 0.071 0.000 1.428 42 M HN -0.526 7.539 8.290 0.023 0.239 0.495 43 L N 0.121 121.361 121.223 0.027 0.000 2.645 43 L HA 0.001 4.358 4.340 0.028 0.000 0.235 43 L C -0.951 175.933 176.870 0.022 0.000 1.150 43 L CA -0.927 53.927 54.840 0.023 0.000 0.911 43 L CB -0.623 41.444 42.059 0.014 0.000 1.077 43 L HN -0.432 7.647 8.230 0.021 0.164 0.438 44 T N -2.957 111.611 114.554 0.025 0.000 2.906 44 T HA -0.132 4.228 4.350 0.016 0.000 0.329 44 T C -0.220 174.493 174.700 0.021 0.000 1.091 44 T CA -0.811 61.301 62.100 0.021 0.000 1.127 44 T CB -0.149 68.733 68.868 0.024 0.000 1.035 44 T HN -0.623 7.534 8.240 0.029 0.100 0.547 45 P HA -0.238 4.191 4.420 0.016 0.000 0.213 45 P C 1.308 178.620 177.300 0.019 0.000 1.170 45 P CA 2.842 65.951 63.100 0.016 0.000 0.898 45 P CB 0.037 31.744 31.700 0.012 0.000 0.787 46 D N -4.402 116.008 120.400 0.018 0.000 2.133 46 D HA -0.323 4.327 4.640 0.017 0.000 0.195 46 D C 2.268 178.583 176.300 0.026 0.000 0.997 46 D CA 3.422 57.434 54.000 0.020 0.000 0.840 46 D CB -0.685 40.126 40.800 0.018 0.000 0.947 46 D HN 0.356 8.736 8.370 0.016 0.000 0.452 47 E N -0.350 119.869 120.200 0.031 0.000 2.158 47 E HA -0.238 4.137 4.350 0.042 0.000 0.191 47 E C 1.920 178.543 176.600 0.039 0.000 0.982 47 E CA 1.860 58.285 56.400 0.040 0.000 0.823 47 E CB 0.074 29.803 29.700 0.049 0.000 0.766 47 E HN -0.728 7.647 8.360 0.029 0.003 0.468 48 R N -0.938 119.581 120.500 0.033 0.000 2.139 48 R HA -0.369 3.992 4.340 0.035 0.000 0.243 48 R C 2.398 178.715 176.300 0.029 0.000 1.145 48 R CA 3.318 59.437 56.100 0.031 0.000 0.976 48 R CB -0.141 30.174 30.300 0.024 0.000 0.866 48 R HN 0.274 8.367 8.270 0.030 0.194 0.449 49 E N -1.952 118.264 120.200 0.027 0.000 2.340 49 E HA -0.059 4.306 4.350 0.024 0.000 0.194 49 E C 1.112 177.729 176.600 0.028 0.000 0.996 49 E CA 1.904 58.319 56.400 0.025 0.000 0.869 49 E CB -0.226 29.486 29.700 0.020 0.000 0.835 49 E HN -0.443 7.909 8.360 0.026 0.024 0.493 50 A N -0.750 122.089 122.820 0.032 0.000 2.169 50 A HA -0.100 4.238 4.320 0.031 0.000 0.212 50 A C 1.387 178.996 177.584 0.042 0.000 1.153 50 A CA 1.974 54.032 52.037 0.035 0.000 0.756 50 A CB -0.558 18.465 19.000 0.037 0.000 0.813 50 A HN -0.805 7.242 8.150 0.032 0.122 0.471 51 L N 0.629 121.879 121.223 0.044 0.000 1.950 51 L HA -0.270 4.105 4.340 0.058 0.000 0.210 51 L C 1.447 178.346 176.870 0.047 0.000 1.079 51 L CA 2.995 57.866 54.840 0.052 0.000 0.754 51 L CB -0.902 41.189 42.059 0.053 0.000 0.889 51 L HN -0.109 8.092 8.230 0.041 0.054 0.433 52 G N -4.365 104.460 108.800 0.041 0.000 2.507 52 G HA2 -0.418 3.566 3.960 0.040 0.000 0.221 52 G HA3 -0.418 3.561 3.960 0.033 0.000 0.221 52 G C 1.293 176.214 174.900 0.035 0.000 1.119 52 G CA 2.510 47.632 45.100 0.037 0.000 0.751 52 G HN 0.383 8.697 8.290 0.039 0.000 0.574 53 T N 3.155 117.729 114.554 0.034 0.000 2.770 53 T HA -0.334 4.033 4.350 0.028 0.000 0.263 53 T C 1.319 176.041 174.700 0.036 0.000 1.039 53 T CA 4.010 66.129 62.100 0.031 0.000 1.142 53 T CB -0.438 68.447 68.868 0.028 0.000 0.868 53 T HN -0.813 7.418 8.240 0.034 0.029 0.435 54 R N 1.972 122.498 120.500 0.042 0.000 2.133 54 R HA -0.348 4.019 4.340 0.045 0.000 0.247 54 R C 2.213 178.544 176.300 0.051 0.000 1.151 54 R CA 3.310 59.438 56.100 0.048 0.000 0.971 54 R CB -0.107 30.226 30.300 0.054 0.000 0.866 54 R HN -0.138 7.970 8.270 0.042 0.187 0.447 55 V N -3.899 116.045 119.914 0.050 0.000 2.951 55 V HA -0.172 3.984 4.120 0.061 0.000 0.255 55 V C 0.894 177.013 176.094 0.041 0.000 1.088 55 V CA 1.783 64.114 62.300 0.052 0.000 1.109 55 V CB 0.097 31.951 31.823 0.052 0.000 0.724 55 V HN -0.574 7.636 8.190 0.048 0.009 0.471 56 R N 0.173 120.694 120.500 0.035 0.000 2.066 56 R HA -0.305 4.050 4.340 0.025 0.000 0.232 56 R C 1.949 178.265 176.300 0.026 0.000 1.131 56 R CA 3.494 59.610 56.100 0.027 0.000 0.955 56 R CB -0.051 30.264 30.300 0.025 0.000 0.851 56 R HN -0.658 7.473 8.270 0.036 0.161 0.432 57 I N -2.776 117.811 120.570 0.029 0.000 2.036 57 I HA -0.457 3.727 4.170 0.022 0.000 0.231 57 I C 1.713 177.847 176.117 0.029 0.000 1.044 57 I CA 3.671 64.988 61.300 0.027 0.000 1.315 57 I CB -0.902 37.117 38.000 0.031 0.000 1.051 57 I HN -0.348 7.881 8.210 0.032 0.000 0.391 58 V N -1.140 118.798 119.914 0.039 0.000 2.257 58 V HA -0.652 3.492 4.120 0.041 0.000 0.257 58 V C 1.710 177.818 176.094 0.023 0.000 1.077 58 V CA 3.189 65.514 62.300 0.042 0.000 1.063 58 V CB -1.486 30.378 31.823 0.069 0.000 0.664 58 V HN -0.329 7.888 8.190 0.046 0.000 0.450 59 E N -0.124 120.089 120.200 0.022 0.000 2.038 59 E HA -0.475 3.875 4.350 0.000 0.000 0.195 59 E C 1.724 178.327 176.600 0.005 0.000 1.000 59 E CA 3.147 59.553 56.400 0.009 0.000 0.803 59 E CB -0.109 29.599 29.700 0.013 0.000 0.750 59 E HN -0.848 7.531 8.360 0.030 -0.002 0.448 60 E N -2.050 118.156 120.200 0.009 0.000 2.338 60 E HA -0.207 4.146 4.350 0.004 0.000 0.197 60 E C 2.714 179.317 176.600 0.005 0.000 1.007 60 E CA 1.581 57.985 56.400 0.007 0.000 0.849 60 E CB -0.156 29.550 29.700 0.010 0.000 0.774 60 E HN -0.500 7.868 8.360 0.014 0.000 0.506 61 L N -0.408 120.820 121.223 0.007 0.000 2.007 61 L HA -0.197 4.146 4.340 0.006 0.000 0.205 61 L C 2.004 178.873 176.870 -0.002 0.000 1.073 61 L CA 2.732 57.576 54.840 0.006 0.000 0.744 61 L CB 0.521 42.587 42.059 0.012 0.000 0.898 61 L HN -0.003 8.070 8.230 0.010 0.163 0.435 62 L N -4.076 117.142 121.223 -0.007 0.000 2.682 62 L HA 0.029 4.360 4.340 -0.015 0.000 0.240 62 L C 0.175 177.035 176.870 -0.017 0.000 1.178 62 L CA -1.161 53.668 54.840 -0.017 0.000 0.970 62 L CB -0.653 41.387 42.059 -0.032 0.000 1.179 62 L HN -0.588 7.638 8.230 -0.006 0.000 0.435 63 R N -0.467 120.027 120.500 -0.011 0.000 2.350 63 R HA -0.357 3.976 4.340 -0.011 0.000 0.246 63 R C 1.552 177.845 176.300 -0.012 0.000 1.182 63 R CA 2.717 58.811 56.100 -0.010 0.000 1.030 63 R CB -1.252 29.046 30.300 -0.005 0.000 0.861 63 R HN -0.922 7.126 8.270 -0.007 0.218 0.483 64 G N -1.941 106.851 108.800 -0.013 0.000 2.591 64 G HA2 -0.291 3.663 3.960 -0.011 0.000 0.218 64 G HA3 -0.291 3.660 3.960 -0.015 0.000 0.218 64 G C 0.298 175.188 174.900 -0.016 0.000 1.113 64 G CA 1.078 46.170 45.100 -0.014 0.000 0.740 64 G HN 0.506 8.681 8.290 -0.013 0.107 0.569 65 E N -0.797 119.392 120.200 -0.019 0.000 2.330 65 E HA -0.098 4.239 4.350 -0.021 0.000 0.210 65 E C -0.477 176.114 176.600 -0.015 0.000 1.256 65 E CA -1.666 54.722 56.400 -0.020 0.000 1.346 65 E CB -1.837 27.848 29.700 -0.025 0.000 1.308 65 E HN -0.643 7.587 8.360 -0.019 0.118 0.441 66 M N -1.437 118.156 119.600 -0.012 0.000 2.353 66 M HA -0.389 4.086 4.480 -0.008 0.000 0.202 66 M C -0.852 175.443 176.300 -0.008 0.000 0.434 66 M CA 0.307 55.601 55.300 -0.009 0.000 0.477 66 M CB -1.074 31.520 32.600 -0.010 0.000 1.592 66 M HN -0.611 7.546 8.290 -0.012 0.126 0.895 67 S N -0.376 115.320 115.700 -0.007 0.000 2.555 67 S HA -0.156 4.310 4.470 -0.006 0.000 0.293 67 S C 0.247 174.845 174.600 -0.003 0.000 1.248 67 S CA 1.570 59.767 58.200 -0.005 0.000 1.096 67 S CB 0.844 64.041 63.200 -0.004 0.000 0.881 67 S HN -0.417 7.888 8.310 -0.008 0.000 0.498 68 Q N 8.237 128.035 119.800 -0.003 0.000 2.159 68 Q HA -0.043 4.296 4.340 -0.002 0.000 0.194 68 Q C -0.291 175.709 176.000 -0.000 0.000 0.968 68 Q CA 1.533 57.335 55.803 -0.002 0.000 0.837 68 Q CB 0.153 28.890 28.738 -0.002 0.000 0.920 68 Q HN 0.352 8.620 8.270 -0.003 0.000 0.485 69 R N -2.533 117.968 120.500 0.001 0.000 2.633 69 R HA 0.132 4.474 4.340 0.002 0.000 0.348 69 R C -0.341 175.961 176.300 0.003 0.000 1.100 69 R CA 0.090 56.191 56.100 0.002 0.000 1.068 69 R CB -0.337 29.965 30.300 0.003 0.000 1.351 69 R HN 0.145 8.415 8.270 0.000 0.000 0.575 70 E N -2.705 117.496 120.200 0.002 0.000 2.630 70 E HA 0.163 4.516 4.350 0.005 0.000 0.218 70 E C 0.197 176.799 176.600 0.004 0.000 0.977 70 E CA -0.902 55.501 56.400 0.004 0.000 1.038 70 E CB 0.542 30.243 29.700 0.002 0.000 1.051 70 E HN -0.368 7.922 8.360 0.001 0.071 0.487 71 L N -1.835 119.390 121.223 0.003 0.000 2.017 71 L HA -0.289 4.052 4.340 0.003 0.000 0.208 71 L C -0.310 176.563 176.870 0.005 0.000 1.073 71 L CA 2.203 57.045 54.840 0.003 0.000 0.745 71 L CB 0.709 42.769 42.059 0.002 0.000 0.894 71 L HN -0.514 7.718 8.230 0.002 0.000 0.432 72 K N -3.370 117.033 120.400 0.005 0.000 2.557 72 K HA 0.069 4.393 4.320 0.008 0.000 0.257 72 K C -1.518 175.086 176.600 0.007 0.000 0.933 72 K CA -0.791 55.500 56.287 0.007 0.000 0.820 72 K CB 1.160 33.664 32.500 0.006 0.000 1.330 72 K HN -0.538 7.715 8.250 0.005 0.000 0.432 73 N N 0.087 118.792 118.700 0.008 0.000 2.181 73 N HA 0.054 4.799 4.740 0.008 0.000 0.207 73 N C -0.435 175.080 175.510 0.009 0.000 1.182 73 N CA 0.477 53.532 53.050 0.009 0.000 0.893 73 N CB 0.799 39.292 38.487 0.011 0.000 1.032 73 N HN 0.158 8.544 8.380 0.009 0.000 0.513 74 E N 0.509 120.714 120.200 0.009 0.000 3.352 74 E HA 0.225 4.580 4.350 0.008 0.000 0.254 74 E C -1.544 175.060 176.600 0.007 0.000 1.229 74 E CA -0.337 56.068 56.400 0.008 0.000 0.949 74 E CB 0.331 30.037 29.700 0.010 0.000 1.373 74 E HN -0.008 8.357 8.360 0.009 0.000 0.392 75 L N 0.665 121.892 121.223 0.006 0.000 2.056 75 L HA -0.225 4.118 4.340 0.006 0.000 0.207 75 L C 1.770 178.643 176.870 0.005 0.000 1.078 75 L CA 1.689 56.532 54.840 0.006 0.000 0.749 75 L CB 0.170 42.232 42.059 0.005 0.000 0.901 75 L HN -0.037 8.197 8.230 0.006 0.000 0.433 76 G N -2.601 106.203 108.800 0.005 0.000 2.507 76 G HA2 -0.306 3.656 3.960 0.004 0.000 0.221 76 G HA3 -0.306 3.657 3.960 0.005 0.000 0.221 76 G C -0.878 174.025 174.900 0.005 0.000 1.119 76 G CA 0.975 46.078 45.100 0.005 0.000 0.751 76 G HN 0.143 8.437 8.290 0.005 0.000 0.574 77 A N -1.823 121.001 122.820 0.006 0.000 2.401 77 A HA 0.043 4.366 4.320 0.006 0.000 0.313 77 A C -1.343 176.246 177.584 0.008 0.000 1.013 77 A CA 0.501 52.542 52.037 0.006 0.000 1.034 77 A CB 0.514 19.517 19.000 0.006 0.000 1.324 77 A HN -1.002 7.029 8.150 0.006 0.123 0.366 78 G N 2.107 110.912 108.800 0.008 0.000 3.254 78 G HA2 -0.190 3.775 3.960 0.010 0.000 0.219 78 G HA3 -0.190 3.775 3.960 0.010 0.000 0.219 78 G C 0.051 174.957 174.900 0.009 0.000 0.964 78 G CA 0.476 45.582 45.100 0.009 0.000 0.823 78 G HN 0.137 8.431 8.290 0.007 0.000 0.579 79 I N 1.202 121.777 120.570 0.008 0.000 3.334 79 I HA -0.342 3.833 4.170 0.008 0.000 0.282 79 I C -0.475 175.647 176.117 0.007 0.000 1.313 79 I CA 0.321 61.626 61.300 0.008 0.000 1.396 79 I CB 0.169 38.173 38.000 0.006 0.000 1.054 79 I HN -0.178 8.036 8.210 0.007 0.000 0.495 80 A N -0.597 122.227 122.820 0.007 0.000 1.903 80 A HA -0.189 4.135 4.320 0.006 0.000 0.213 80 A C 1.168 178.757 177.584 0.008 0.000 1.185 80 A CA 3.070 55.111 52.037 0.007 0.000 0.628 80 A CB -0.877 18.127 19.000 0.006 0.000 0.830 80 A HN 0.209 8.276 8.150 0.008 0.088 0.446 81 T N -0.652 113.907 114.554 0.010 0.000 3.139 81 T HA -0.323 4.033 4.350 0.010 0.000 0.267 81 T C 0.490 175.197 174.700 0.012 0.000 1.164 81 T CA 3.793 65.900 62.100 0.011 0.000 1.075 81 T CB -0.252 68.624 68.868 0.013 0.000 0.904 81 T HN -0.337 7.908 8.240 0.010 0.000 0.540 82 I N -1.142 119.435 120.570 0.011 0.000 3.341 82 I HA -0.007 4.172 4.170 0.014 0.000 0.243 82 I C 0.766 176.889 176.117 0.010 0.000 1.094 82 I CA 1.646 62.953 61.300 0.012 0.000 1.507 82 I CB 0.699 38.705 38.000 0.011 0.000 1.441 82 I HN -0.939 7.171 8.210 0.010 0.105 0.465 83 T N -0.254 114.304 114.554 0.008 0.000 3.228 83 T HA -0.226 4.129 4.350 0.007 0.000 0.261 83 T C 0.413 175.117 174.700 0.007 0.000 1.171 83 T CA 1.450 63.554 62.100 0.007 0.000 1.056 83 T CB -0.547 68.324 68.868 0.006 0.000 0.938 83 T HN -0.582 7.663 8.240 0.008 0.000 0.539 84 R N 1.185 121.690 120.500 0.007 0.000 2.171 84 R HA -0.321 4.022 4.340 0.006 0.000 0.232 84 R C 0.508 176.812 176.300 0.006 0.000 1.116 84 R CA 2.196 58.300 56.100 0.007 0.000 0.901 84 R CB 0.471 30.776 30.300 0.008 0.000 0.850 84 R HN -0.331 7.891 8.270 0.008 0.053 0.431 85 G N -3.379 105.425 108.800 0.007 0.000 2.288 85 G HA2 -0.181 3.782 3.960 0.007 0.000 0.227 85 G HA3 -0.181 3.782 3.960 0.005 0.000 0.227 85 G C -2.057 172.847 174.900 0.007 0.000 1.339 85 G CA -0.895 44.208 45.100 0.006 0.000 1.057 85 G HN -0.227 8.068 8.290 0.008 0.000 0.470 86 S N 1.467 117.171 115.700 0.006 0.000 2.400 86 S HA 0.189 4.663 4.470 0.008 0.000 0.295 86 S C -0.100 174.503 174.600 0.004 0.000 1.113 86 S CA -0.531 57.673 58.200 0.006 0.000 1.064 86 S CB 0.274 63.477 63.200 0.006 0.000 0.990 86 S HN 0.056 8.370 8.310 0.005 0.000 0.502 87 N N 5.087 123.790 118.700 0.005 0.000 2.422 87 N HA 0.024 4.764 4.740 0.001 0.000 0.181 87 N C -0.331 175.178 175.510 -0.001 0.000 1.080 87 N CA 0.488 53.539 53.050 0.002 0.000 0.893 87 N CB 0.639 39.127 38.487 0.002 0.000 0.973 87 N HN 0.364 8.748 8.380 0.007 0.000 0.456 88 S N -0.191 115.510 115.700 0.001 0.000 2.475 88 S HA 0.090 4.557 4.470 -0.005 0.000 0.281 88 S C 1.325 175.925 174.600 -0.001 0.000 1.198 88 S CA -1.560 56.640 58.200 -0.001 0.000 1.063 88 S CB 0.525 63.726 63.200 0.002 0.000 0.972 88 S HN -0.426 7.843 8.310 0.004 0.042 0.486 89 L N 6.724 127.946 121.223 -0.003 0.000 2.129 89 L HA -0.199 4.140 4.340 -0.001 0.000 0.212 89 L C 1.289 178.159 176.870 0.000 0.000 1.087 89 L CA 2.424 57.263 54.840 -0.002 0.000 0.757 89 L CB -0.765 41.291 42.059 -0.004 0.000 0.896 89 L HN 0.719 8.946 8.230 -0.006 0.000 0.434 90 K N -0.848 119.552 120.400 0.001 0.000 2.280 90 K HA -0.184 4.137 4.320 0.003 0.000 0.202 90 K C 0.309 176.912 176.600 0.004 0.000 1.047 90 K CA 0.211 56.499 56.287 0.003 0.000 0.942 90 K CB 0.116 32.618 32.500 0.004 0.000 0.739 90 K HN -0.369 7.862 8.250 -0.000 0.020 0.457 91 A N -2.088 120.735 122.820 0.005 0.000 2.466 91 A HA -0.391 3.933 4.320 0.006 0.000 0.295 91 A C -0.957 176.631 177.584 0.008 0.000 1.465 91 A CA 0.893 52.933 52.037 0.006 0.000 0.744 91 A CB -1.311 17.692 19.000 0.004 0.000 1.098 91 A HN -0.241 7.740 8.150 0.004 0.171 0.402 92 A N -1.053 121.772 122.820 0.010 0.000 3.422 92 A HA 0.220 4.546 4.320 0.011 0.000 0.271 92 A C -2.054 175.540 177.584 0.016 0.000 1.104 92 A CA -1.124 50.920 52.037 0.012 0.000 0.899 92 A CB 0.221 19.227 19.000 0.011 0.000 1.309 92 A HN 0.135 8.291 8.150 0.010 0.000 0.580 93 P HA 0.079 4.515 4.420 0.027 0.000 0.242 93 P C 0.049 177.366 177.300 0.028 0.000 1.197 93 P CA 0.404 63.518 63.100 0.024 0.000 0.765 93 P CB 0.027 31.741 31.700 0.023 0.000 0.936 94 V N 0.127 120.054 119.914 0.023 0.000 2.944 94 V HA -0.336 3.797 4.120 0.022 0.000 0.265 94 V C 0.985 177.098 176.094 0.031 0.000 1.125 94 V CA 1.975 64.288 62.300 0.023 0.000 1.145 94 V CB -1.005 30.828 31.823 0.017 0.000 0.725 94 V HN 0.055 8.161 8.190 0.019 0.095 0.510 95 E N -1.615 118.606 120.200 0.035 0.000 2.358 95 E HA -0.223 4.151 4.350 0.040 0.000 0.195 95 E C 1.647 178.286 176.600 0.064 0.000 1.010 95 E CA 2.124 58.550 56.400 0.043 0.000 0.856 95 E CB -0.029 29.693 29.700 0.037 0.000 0.795 95 E HN -0.766 7.526 8.360 0.031 0.086 0.504 96 L N -0.541 120.722 121.223 0.066 0.000 2.168 96 L HA -0.099 4.317 4.340 0.126 0.000 0.203 96 L C 0.792 177.721 176.870 0.099 0.000 1.078 96 L CA 2.041 56.940 54.840 0.098 0.000 0.780 96 L CB 0.158 42.267 42.059 0.083 0.000 0.939 96 L HN 0.355 8.431 8.230 0.052 0.186 0.451 97 R N -2.134 118.401 120.500 0.058 0.000 2.276 97 R HA -0.450 3.901 4.340 0.019 0.000 0.243 97 R C 2.740 179.062 176.300 0.037 0.000 1.161 97 R CA 3.235 59.354 56.100 0.032 0.000 1.007 97 R CB -0.782 29.529 30.300 0.018 0.000 0.867 97 R HN -0.642 7.657 8.270 0.048 0.000 0.472 98 Q N -1.160 118.683 119.800 0.071 0.000 1.967 98 Q HA -0.283 4.088 4.340 0.051 0.000 0.202 98 Q C 1.196 177.271 176.000 0.126 0.000 0.985 98 Q CA 2.972 58.825 55.803 0.084 0.000 0.839 98 Q CB -0.327 28.469 28.738 0.097 0.000 0.906 98 Q HN -0.122 8.124 8.270 0.078 0.071 0.423 99 W N -0.663 120.631 121.300 -0.010 0.000 2.488 99 W HA -0.121 4.529 4.660 -0.017 0.000 0.304 99 W C 1.909 178.419 176.519 -0.015 0.000 1.175 99 W CA 2.700 60.036 57.345 -0.015 0.000 1.365 99 W CB 0.123 29.571 29.460 -0.019 0.000 1.131 99 W HN -0.583 7.773 8.180 0.293 0.000 0.520 100 L N 0.115 121.345 121.223 0.013 0.000 2.010 100 L HA -0.597 3.456 4.340 -0.480 0.000 0.219 100 L C 1.303 177.987 176.870 -0.310 0.000 1.077 100 L CA 4.259 58.958 54.840 -0.235 0.000 0.773 100 L CB -0.355 41.698 42.059 -0.009 0.000 0.892 100 L HN -0.232 8.182 8.230 0.306 0.000 0.436 101 E N -2.731 117.367 120.200 -0.169 0.000 2.333 101 E HA -0.418 3.854 4.350 -0.129 0.000 0.200 101 E C 2.364 178.840 176.600 -0.207 0.000 1.010 101 E CA 2.807 59.118 56.400 -0.147 0.000 0.841 101 E CB -0.273 29.379 29.700 -0.079 0.000 0.757 101 E HN -0.467 7.735 8.360 -0.089 0.104 0.508 102 E N -3.467 116.541 120.200 -0.320 0.000 2.452 102 E HA -0.033 4.191 4.350 -0.210 0.000 0.197 102 E C 1.523 177.837 176.600 -0.475 0.000 1.022 102 E CA 1.477 57.679 56.400 -0.329 0.000 0.890 102 E CB 0.845 30.382 29.700 -0.271 0.000 0.918 102 E HN 0.288 8.223 8.360 -0.375 0.200 0.496 103 V N 0.416 119.889 119.914 -0.735 0.000 3.263 103 V HA -0.139 3.672 4.120 -0.515 0.000 0.248 103 V C 0.628 176.496 176.094 -0.377 0.000 1.145 103 V CA 1.721 63.595 62.300 -0.710 0.000 1.107 103 V CB 0.585 31.566 31.823 -1.405 0.000 0.797 103 V HN -0.154 7.377 8.190 -0.785 0.188 0.467 104 L N -0.724 120.310 121.223 -0.315 0.000 2.249 104 L HA -0.115 4.135 4.340 -0.149 0.000 0.207 104 L C 1.160 177.951 176.870 -0.132 0.000 1.090 104 L CA 2.067 56.801 54.840 -0.176 0.000 0.802 104 L CB -0.059 41.917 42.059 -0.138 0.000 0.947 104 L HN 0.243 8.253 8.230 -0.367 0.000 0.453 105 L N -2.269 118.868 121.223 -0.143 0.000 2.435 105 L HA -0.009 4.282 4.340 -0.080 0.000 0.195 105 L C -0.686 176.125 176.870 -0.099 0.000 1.072 105 L CA 0.079 54.858 54.840 -0.101 0.000 0.833 105 L CB 1.246 43.252 42.059 -0.088 0.000 1.081 105 L HN -0.712 7.409 8.230 -0.183 0.000 0.485 106 K N -1.249 119.077 120.400 -0.124 0.000 6.958 106 K HA -0.463 3.876 4.320 -0.117 -0.089 0.740 106 K C -0.690 175.870 176.600 -0.067 0.000 2.386 106 K CA 0.594 56.820 56.287 -0.103 0.000 1.731 106 K CB -0.815 31.630 32.500 -0.093 0.000 1.907 106 K HN -0.489 7.668 8.250 -0.155 0.000 0.304 107 S N 0.000 115.666 115.700 -0.057 0.000 2.498 107 S HA 0.000 4.447 4.470 -0.039 0.000 0.327 107 S CA 0.000 58.176 58.200 -0.039 0.000 1.107 107 S CB 0.000 63.181 63.200 -0.031 0.000 0.593 107 S HN 0.000 8.273 8.310 -0.062 0.000 0.517