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 1voq_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAVQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.294 176.300 -0.010 0.000 0.893 8 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 8 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 9 N N 0.885 119.578 118.700 -0.012 0.000 4.088 9 N HA -0.169 4.571 4.740 0.000 0.000 0.318 9 N C -1.698 173.807 175.510 -0.009 0.000 2.184 9 N CA 0.768 53.812 53.050 -0.011 0.000 3.032 9 N CB -0.015 38.468 38.487 -0.007 0.000 0.280 9 N HN 0.422 8.802 8.380 -0.000 0.000 0.793 10 L N 1.505 122.723 121.223 -0.010 0.000 2.545 10 L HA 0.312 4.652 4.340 0.000 0.000 0.258 10 L C 0.775 177.645 176.870 -0.001 0.000 0.942 10 L CA -0.313 54.524 54.840 -0.004 0.000 0.855 10 L CB 2.085 44.139 42.059 -0.008 0.000 1.374 10 L HN 0.653 8.883 8.230 -0.000 0.000 0.411 11 S N 2.189 117.893 115.700 0.007 0.000 2.421 11 S HA 0.079 4.549 4.470 0.000 0.000 0.224 11 S C 1.436 176.048 174.600 0.021 0.000 1.035 11 S CA 0.829 59.035 58.200 0.011 0.000 0.953 11 S CB 0.232 63.437 63.200 0.009 0.000 0.810 11 S HN 0.750 9.060 8.310 -0.000 0.000 0.497 12 A N 0.931 123.768 122.820 0.028 0.000 2.258 12 A HA 0.250 4.570 4.320 0.000 0.000 0.206 12 A C 1.556 179.187 177.584 0.078 0.000 1.222 12 A CA 0.308 52.372 52.037 0.045 0.000 0.822 12 A CB -0.628 18.398 19.000 0.044 0.000 0.804 12 A HN 0.480 8.630 8.150 -0.000 0.000 0.483 13 L N -1.414 119.842 121.223 0.055 0.000 2.558 13 L HA 0.003 4.343 4.340 0.000 0.000 0.225 13 L C 2.198 179.114 176.870 0.076 0.000 1.128 13 L CA 0.573 55.446 54.840 0.055 0.000 0.868 13 L CB -0.210 41.831 42.059 -0.031 0.000 1.006 13 L HN 0.564 8.794 8.230 -0.000 0.000 0.454 14 K N 0.346 120.780 120.400 0.056 0.000 1.969 14 K HA -0.269 4.051 4.320 0.000 0.000 0.223 14 K C 2.201 178.837 176.600 0.060 0.000 1.048 14 K CA 1.476 57.789 56.287 0.044 0.000 0.983 14 K CB -0.240 32.277 32.500 0.029 0.000 0.738 14 K HN 0.052 8.302 8.250 -0.000 0.000 0.446 15 R N 0.068 120.601 120.500 0.055 0.000 2.193 15 R HA -0.159 4.181 4.340 0.000 0.000 0.229 15 R C 2.237 178.576 176.300 0.065 0.000 1.110 15 R CA 1.327 57.452 56.100 0.042 0.000 0.988 15 R CB -0.580 29.730 30.300 0.017 0.000 0.871 15 R HN 0.511 8.781 8.270 -0.000 0.000 0.458 16 H N 0.937 120.006 119.070 -0.001 0.000 2.326 16 H HA 0.018 4.574 4.556 0.000 0.000 0.301 16 H C 0.401 175.729 175.328 -0.000 0.000 1.081 16 H CA 1.246 57.294 56.048 -0.000 0.000 1.334 16 H CB 0.097 29.859 29.762 -0.000 0.000 1.385 16 H HN 0.034 8.314 8.280 -0.000 0.000 0.504 17 R N 1.343 121.965 120.500 0.203 0.000 4.739 17 R HA 0.016 4.356 4.340 0.000 0.000 0.203 17 R C 0.795 177.140 176.300 0.074 0.000 2.125 17 R CA 0.216 56.380 56.100 0.108 0.000 1.743 17 R CB 0.129 30.455 30.300 0.042 0.000 1.271 17 R HN 0.588 8.858 8.270 -0.000 0.000 0.746 18 Q N -1.803 118.042 119.800 0.076 0.000 2.398 18 Q HA -0.010 4.330 4.340 0.000 0.000 0.238 18 Q C 1.579 177.595 176.000 0.027 0.000 0.761 18 Q CA 0.396 56.222 55.803 0.038 0.000 0.960 18 Q CB 0.526 29.279 28.738 0.025 0.000 1.288 18 Q HN 0.356 8.626 8.270 -0.000 0.000 0.503 19 S N 1.219 116.934 115.700 0.024 0.000 2.507 19 S HA -0.080 4.390 4.470 0.000 0.000 0.235 19 S C 1.778 176.390 174.600 0.020 0.000 0.988 19 S CA 0.447 58.651 58.200 0.005 0.000 0.944 19 S CB -0.169 63.015 63.200 -0.026 0.000 0.762 19 S HN 0.321 8.631 8.310 -0.000 0.000 0.526 20 L N 0.879 122.125 121.223 0.039 0.000 2.017 20 L HA 0.013 4.353 4.340 0.000 0.000 0.208 20 L C 1.527 178.409 176.870 0.021 0.000 1.073 20 L CA 1.520 56.381 54.840 0.035 0.000 0.745 20 L CB -0.164 41.920 42.059 0.040 0.000 0.894 20 L HN 0.215 8.445 8.230 -0.000 0.000 0.432 21 K N -0.985 119.425 120.400 0.018 0.000 2.576 21 K HA 0.093 4.413 4.320 0.000 0.000 0.209 21 K C 1.262 177.867 176.600 0.008 0.000 1.049 21 K CA -0.208 56.086 56.287 0.012 0.000 1.140 21 K CB 0.472 32.978 32.500 0.011 0.000 0.871 21 K HN 0.233 8.483 8.250 -0.000 0.000 0.479 22 R N 0.667 121.172 120.500 0.007 0.000 2.087 22 R HA 0.073 4.413 4.340 0.000 0.000 0.216 22 R C 1.730 178.031 176.300 0.002 0.000 1.114 22 R CA 0.695 56.796 56.100 0.003 0.000 1.002 22 R CB 0.280 30.580 30.300 -0.001 0.000 0.903 22 R HN -0.088 8.182 8.270 -0.000 0.000 0.445 23 R N 1.082 121.584 120.500 0.003 0.000 2.328 23 R HA -0.052 4.288 4.340 0.000 0.000 0.207 23 R C 1.953 178.255 176.300 0.003 0.000 1.056 23 R CA 0.355 56.457 56.100 0.003 0.000 1.016 23 R CB -0.690 29.612 30.300 0.004 0.000 0.872 23 R HN 0.212 8.482 8.270 -0.000 0.000 0.471 24 L N 0.260 121.485 121.223 0.004 0.000 1.997 24 L HA -0.247 4.093 4.340 0.000 0.000 0.216 24 L C 2.105 178.977 176.870 0.003 0.000 1.074 24 L CA 2.118 56.961 54.840 0.004 0.000 0.763 24 L CB -0.265 41.797 42.059 0.004 0.000 0.890 24 L HN 0.078 8.308 8.230 -0.000 0.000 0.434 25 R N -0.995 119.507 120.500 0.002 0.000 2.173 25 R HA 0.013 4.353 4.340 0.000 0.000 0.208 25 R C 2.084 178.385 176.300 0.002 0.000 1.035 25 R CA 0.643 56.744 56.100 0.002 0.000 1.004 25 R CB -0.218 30.083 30.300 0.001 0.000 0.917 25 R HN 0.451 8.721 8.270 -0.000 0.000 0.462 26 N N 1.150 119.851 118.700 0.002 0.000 2.036 26 N HA -0.240 4.500 4.740 0.000 0.000 0.195 26 N C 1.414 176.926 175.510 0.003 0.000 1.037 26 N CA 1.572 54.623 53.050 0.002 0.000 0.855 26 N CB -0.270 38.218 38.487 0.001 0.000 1.033 26 N HN 0.078 8.458 8.380 -0.000 0.000 0.423 27 K N 1.333 121.735 120.400 0.003 0.000 2.052 27 K HA -0.154 4.166 4.320 0.000 0.000 0.215 27 K C 1.821 178.423 176.600 0.003 0.000 1.053 27 K CA 1.926 58.215 56.287 0.003 0.000 0.934 27 K CB -0.782 31.721 32.500 0.003 0.000 0.717 27 K HN 0.189 8.439 8.250 -0.000 0.000 0.450 28 A N 0.448 123.270 122.820 0.003 0.000 1.933 28 A HA -0.197 4.123 4.320 0.000 0.000 0.218 28 A C 1.925 179.511 177.584 0.003 0.000 1.175 28 A CA 2.026 54.065 52.037 0.003 0.000 0.628 28 A CB -0.478 18.523 19.000 0.003 0.000 0.814 28 A HN 0.472 8.622 8.150 -0.000 0.000 0.444 29 K N 0.034 120.436 120.400 0.004 0.000 1.985 29 K HA -0.155 4.165 4.320 0.000 0.000 0.210 29 K C 2.010 178.612 176.600 0.005 0.000 1.047 29 K CA 1.866 58.156 56.287 0.004 0.000 0.932 29 K CB -0.242 32.261 32.500 0.005 0.000 0.716 29 K HN 0.386 8.636 8.250 -0.000 0.000 0.439 30 K N 0.933 121.336 120.400 0.005 0.000 2.148 30 K HA -0.078 4.242 4.320 0.000 0.000 0.204 30 K C 2.398 179.001 176.600 0.004 0.000 1.050 30 K CA 1.427 57.717 56.287 0.005 0.000 0.942 30 K CB -0.100 32.403 32.500 0.005 0.000 0.724 30 K HN 0.207 8.457 8.250 -0.000 0.000 0.446 31 S N 1.355 117.057 115.700 0.003 0.000 2.359 31 S HA -0.217 4.253 4.470 0.000 0.000 0.224 31 S C 2.339 176.941 174.600 0.003 0.000 1.035 31 S CA 1.164 59.365 58.200 0.003 0.000 1.018 31 S CB -0.547 62.655 63.200 0.003 0.000 0.876 31 S HN 0.298 8.608 8.310 -0.000 0.000 0.448 32 A N 1.986 124.808 122.820 0.003 0.000 1.902 32 A HA 0.066 4.386 4.320 0.000 0.000 0.217 32 A C 2.257 179.843 177.584 0.003 0.000 1.181 32 A CA 1.494 53.532 52.037 0.003 0.000 0.623 32 A CB -0.881 18.121 19.000 0.003 0.000 0.818 32 A HN 0.609 8.759 8.150 -0.000 0.000 0.443 33 I N -0.394 120.178 120.570 0.004 0.000 2.127 33 I HA -0.324 3.846 4.170 0.000 0.000 0.241 33 I C 2.465 178.583 176.117 0.003 0.000 1.075 33 I CA 1.911 63.213 61.300 0.004 0.000 1.334 33 I CB -0.404 37.599 38.000 0.005 0.000 1.040 33 I HN 0.292 8.502 8.210 -0.000 0.000 0.405 34 K N 0.500 120.902 120.400 0.003 0.000 2.020 34 K HA -0.173 4.147 4.320 0.000 0.000 0.212 34 K C 2.051 178.652 176.600 0.002 0.000 1.050 34 K CA 2.209 58.497 56.287 0.002 0.000 0.929 34 K CB -0.654 31.848 32.500 0.002 0.000 0.714 34 K HN 0.285 8.535 8.250 -0.000 0.000 0.443 35 T N 1.650 116.205 114.554 0.002 0.000 2.803 35 T HA -0.085 4.265 4.350 0.000 0.000 0.269 35 T C 1.617 176.318 174.700 0.001 0.000 1.052 35 T CA 1.041 63.142 62.100 0.001 0.000 1.136 35 T CB -0.095 68.773 68.868 0.002 0.000 0.864 35 T HN 0.119 8.359 8.240 -0.000 0.000 0.467 36 L N 0.503 121.727 121.223 0.001 0.000 2.591 36 L HA 0.183 4.523 4.340 0.000 0.000 0.228 36 L C 1.974 178.845 176.870 0.001 0.000 1.133 36 L CA 0.347 55.187 54.840 0.001 0.000 0.880 36 L CB 0.021 42.081 42.059 0.002 0.000 1.033 36 L HN 0.172 8.402 8.230 -0.000 0.000 0.450 37 S N -1.028 114.672 115.700 0.001 0.000 2.512 37 S HA 0.075 4.545 4.470 0.000 0.000 0.216 37 S C 1.648 176.248 174.600 -0.000 0.000 1.006 37 S CA -0.160 58.040 58.200 0.000 0.000 0.915 37 S CB 0.458 63.658 63.200 0.000 0.000 0.824 37 S HN 0.292 8.602 8.310 -0.000 0.000 0.497 38 K N 1.726 122.126 120.400 0.000 0.000 1.973 38 K HA 0.017 4.337 4.320 0.000 0.000 0.210 38 K C 0.115 176.715 176.600 -0.000 0.000 1.045 38 K CA 0.797 57.084 56.287 0.000 0.000 0.937 38 K CB -0.072 32.428 32.500 0.000 0.000 0.721 38 K HN 0.074 8.324 8.250 -0.000 0.000 0.438 39 K N 0.936 121.336 120.400 -0.000 0.000 2.395 39 K HA 0.066 4.386 4.320 0.000 0.000 0.283 39 K C 0.184 176.784 176.600 -0.001 0.000 1.068 39 K CA 0.498 56.785 56.287 -0.000 0.000 1.039 39 K CB 1.085 33.585 32.500 -0.000 0.000 0.924 39 K HN 0.366 8.616 8.250 -0.000 0.000 0.468 40 A N 1.672 124.492 122.820 -0.001 0.000 2.025 40 A HA 0.082 4.402 4.320 0.000 0.000 0.162 40 A C 0.862 178.445 177.584 -0.001 0.000 1.995 40 A CA 0.120 52.156 52.037 -0.001 0.000 1.547 40 A CB 0.432 19.431 19.000 -0.001 0.000 1.629 40 A HN 0.326 8.476 8.150 -0.000 0.000 0.309 41 V N -0.593 119.321 119.914 -0.001 0.000 3.161 41 V HA 0.053 4.173 4.120 0.000 0.000 0.228 41 V C 2.025 178.118 176.094 -0.001 0.000 1.415 41 V CA 1.132 63.431 62.300 -0.001 0.000 1.285 41 V CB 0.080 31.903 31.823 -0.001 0.000 1.100 41 V HN 0.516 8.706 8.190 -0.000 0.000 0.478 42 Q N 0.590 120.390 119.800 -0.001 0.000 2.135 42 Q HA -0.114 4.226 4.340 0.000 0.000 0.204 42 Q C 1.828 177.828 176.000 -0.000 0.000 0.981 42 Q CA 1.779 57.582 55.803 -0.001 0.000 0.856 42 Q CB -0.073 28.665 28.738 -0.000 0.000 0.902 42 Q HN 0.610 8.880 8.270 -0.000 0.000 0.425 43 L N -0.074 121.149 121.223 -0.000 0.000 2.627 43 L HA 0.115 4.455 4.340 0.000 0.000 0.233 43 L C 1.084 177.954 176.870 -0.000 0.000 1.144 43 L CA 0.225 55.065 54.840 -0.000 0.000 0.892 43 L CB 0.052 42.111 42.059 -0.000 0.000 1.039 43 L HN 0.192 8.422 8.230 -0.000 0.000 0.442 44 A N -1.120 121.700 122.820 -0.001 0.000 2.594 44 A HA 0.096 4.416 4.320 0.000 0.000 0.287 44 A C 1.730 179.313 177.584 -0.001 0.000 1.227 44 A CA -0.321 51.716 52.037 -0.001 0.000 0.952 44 A CB 0.186 19.185 19.000 -0.001 0.000 1.161 44 A HN 0.333 8.483 8.150 -0.000 0.000 0.524 45 Q N 0.548 120.347 119.800 -0.001 0.000 1.993 45 Q HA -0.226 4.114 4.340 0.000 0.000 0.202 45 Q C 1.565 177.565 176.000 -0.000 0.000 0.984 45 Q CA 2.350 58.153 55.803 -0.001 0.000 0.837 45 Q CB -0.056 28.682 28.738 -0.000 0.000 0.902 45 Q HN 0.782 9.052 8.270 -0.000 0.000 0.423 46 E N -1.358 118.842 120.200 -0.000 0.000 2.028 46 E HA -0.025 4.325 4.350 0.000 0.000 0.190 46 E C 0.624 177.224 176.600 -0.000 0.000 0.984 46 E CA 0.795 57.195 56.400 -0.000 0.000 0.800 46 E CB 0.182 29.881 29.700 -0.000 0.000 0.758 46 E HN 0.540 8.900 8.360 -0.000 0.000 0.448 47 G N 0.983 109.782 108.800 -0.000 0.000 2.767 47 G HA2 -0.070 3.890 3.960 0.000 0.000 0.228 47 G HA3 -0.070 3.890 3.960 0.000 0.000 0.228 47 G C -0.572 174.327 174.900 -0.001 0.000 1.271 47 G CA -0.739 44.360 45.100 -0.001 0.000 1.029 47 G HN -0.094 8.196 8.290 -0.000 0.000 0.543 48 K N -0.165 120.234 120.400 -0.000 0.000 2.118 48 K HA 0.740 5.060 4.320 0.000 0.000 0.264 48 K C 0.948 177.548 176.600 -0.001 0.000 1.000 48 K CA 0.223 56.510 56.287 -0.000 0.000 0.929 48 K CB 1.865 34.364 32.500 -0.000 0.000 1.021 48 K HN 0.418 8.668 8.250 -0.000 0.000 0.463 49 A N 1.298 124.118 122.820 -0.000 0.000 1.999 49 A HA 0.033 4.353 4.320 0.000 0.000 0.190 49 A C 1.388 178.971 177.584 -0.000 0.000 1.737 49 A CA -0.192 51.845 52.037 -0.001 0.000 1.257 49 A CB -0.042 18.958 19.000 -0.001 0.000 1.401 49 A HN 0.840 8.990 8.150 -0.000 0.000 0.430 50 E N 0.725 120.925 120.200 -0.000 0.000 2.279 50 E HA -0.277 4.073 4.350 0.000 0.000 0.205 50 E C 1.292 177.892 176.600 -0.000 0.000 1.028 50 E CA 1.749 58.149 56.400 -0.000 0.000 0.830 50 E CB -0.044 29.655 29.700 -0.000 0.000 0.736 50 E HN 0.911 9.271 8.360 -0.000 0.000 0.478 51 E N -1.939 118.261 120.200 -0.000 0.000 2.603 51 E HA 0.257 4.607 4.350 0.000 0.000 0.224 51 E C 1.635 178.235 176.600 -0.000 0.000 0.896 51 E CA 0.453 56.852 56.400 -0.000 0.000 1.224 51 E CB 0.246 29.946 29.700 -0.000 0.000 1.206 51 E HN 0.105 8.465 8.360 -0.000 0.000 0.576 52 A N 1.960 124.780 122.820 -0.001 0.000 2.070 52 A HA -0.092 4.228 4.320 0.000 0.000 0.220 52 A C 2.225 179.809 177.584 -0.001 0.000 1.159 52 A CA 1.277 53.313 52.037 -0.001 0.000 0.656 52 A CB -0.542 18.458 19.000 -0.001 0.000 0.800 52 A HN 0.267 8.417 8.150 -0.000 0.000 0.453 53 L N -1.945 119.278 121.223 -0.001 0.000 2.313 53 L HA 0.205 4.545 4.340 0.000 0.000 0.214 53 L C 1.850 178.719 176.870 -0.001 0.000 1.119 53 L CA 1.879 56.718 54.840 -0.001 0.000 0.809 53 L CB -0.860 41.198 42.059 -0.001 0.000 0.933 53 L HN 0.107 8.337 8.230 -0.000 0.000 0.449 54 K N 1.094 121.493 120.400 -0.001 0.000 2.362 54 K HA 0.047 4.367 4.320 0.000 0.000 0.200 54 K C 1.803 178.403 176.600 -0.000 0.000 1.046 54 K CA 0.972 57.259 56.287 -0.000 0.000 0.952 54 K CB -0.471 32.029 32.500 -0.000 0.000 0.753 54 K HN 0.435 8.685 8.250 -0.000 0.000 0.466 55 I N 0.586 121.156 120.570 -0.001 0.000 2.700 55 I HA -0.247 3.923 4.170 0.000 0.000 0.261 55 I C 2.223 178.339 176.117 -0.001 0.000 1.219 55 I CA 0.536 61.836 61.300 -0.001 0.000 1.463 55 I CB -0.368 37.632 38.000 -0.001 0.000 1.092 55 I HN 0.309 8.519 8.210 -0.000 0.000 0.452 56 M N 1.074 120.673 119.600 -0.001 0.000 2.195 56 M HA -0.227 4.253 4.480 0.000 0.000 0.260 56 M C 1.774 178.073 176.300 -0.002 0.000 1.066 56 M CA 2.171 57.470 55.300 -0.002 0.000 1.089 56 M CB -0.416 32.183 32.600 -0.002 0.000 1.377 56 M HN 0.244 8.534 8.290 -0.000 0.000 0.411 57 R N -2.142 118.358 120.500 -0.001 0.000 2.556 57 R HA 0.057 4.397 4.340 0.000 0.000 0.276 57 R C 1.654 177.955 176.300 0.001 0.000 0.931 57 R CA 0.015 56.115 56.100 0.000 0.000 1.061 57 R CB 0.196 30.496 30.300 0.001 0.000 1.432 57 R HN 0.045 8.315 8.270 -0.000 0.000 0.547 58 K N 1.298 121.699 120.400 0.001 0.000 2.283 58 K HA 0.065 4.385 4.320 0.000 0.000 0.202 58 K C 1.376 177.976 176.600 0.001 0.000 1.048 58 K CA 1.574 57.861 56.287 0.001 0.000 0.948 58 K CB 0.196 32.696 32.500 0.001 0.000 0.742 58 K HN 0.173 8.423 8.250 -0.000 0.000 0.458 59 A N -0.626 122.195 122.820 0.000 0.000 2.287 59 A HA 0.130 4.450 4.320 0.000 0.000 0.214 59 A C 1.833 179.417 177.584 0.000 0.000 1.228 59 A CA 0.207 52.245 52.037 0.000 0.000 0.939 59 A CB -0.218 18.782 19.000 -0.001 0.000 0.992 59 A HN 0.404 8.554 8.150 -0.000 0.000 0.502 60 E N 0.245 120.445 120.200 -0.000 0.000 2.047 60 E HA -0.160 4.190 4.350 0.000 0.000 0.191 60 E C 1.980 178.582 176.600 0.003 0.000 0.987 60 E CA 1.384 57.784 56.400 -0.000 0.000 0.799 60 E CB -0.173 29.526 29.700 -0.001 0.000 0.752 60 E HN 0.444 8.804 8.360 -0.000 0.000 0.449 61 S N 0.177 115.879 115.700 0.004 0.000 2.440 61 S HA -0.129 4.341 4.470 0.000 0.000 0.238 61 S C 2.011 176.616 174.600 0.008 0.000 1.010 61 S CA 0.811 59.015 58.200 0.006 0.000 0.972 61 S CB -0.394 62.809 63.200 0.005 0.000 0.774 61 S HN 0.338 8.648 8.310 -0.000 0.000 0.501 62 L N 0.248 121.475 121.223 0.007 0.000 2.021 62 L HA -0.080 4.260 4.340 0.000 0.000 0.215 62 L C 0.872 177.749 176.870 0.012 0.000 1.074 62 L CA 1.348 56.192 54.840 0.008 0.000 0.760 62 L CB -0.374 41.688 42.059 0.005 0.000 0.889 62 L HN 0.381 8.611 8.230 -0.000 0.000 0.433 63 I N -1.722 118.856 120.570 0.013 0.000 2.900 63 I HA 0.154 4.324 4.170 0.000 0.000 0.331 63 I C -0.437 175.696 176.117 0.026 0.000 1.427 63 I CA 0.032 61.346 61.300 0.022 0.000 0.836 63 I CB 0.436 38.448 38.000 0.020 0.000 2.115 63 I HN 0.043 8.253 8.210 -0.000 0.000 0.578 64 D N 0.302 120.717 120.400 0.025 0.000 1.979 64 D HA 0.005 4.645 4.640 0.000 0.000 0.399 64 D C 1.533 177.850 176.300 0.028 0.000 1.016 64 D CA 0.103 54.119 54.000 0.027 0.000 0.928 64 D CB 0.945 41.752 40.800 0.012 0.000 1.739 64 D HN 0.177 8.547 8.370 -0.000 0.000 0.537 65 K N 1.489 121.901 120.400 0.021 0.000 1.993 65 K HA 0.137 4.457 4.320 0.000 0.000 0.220 65 K C 0.578 177.190 176.600 0.019 0.000 1.028 65 K CA 0.972 57.269 56.287 0.017 0.000 0.994 65 K CB -0.007 32.500 32.500 0.012 0.000 0.788 65 K HN -0.040 8.210 8.250 -0.000 0.000 0.445 66 A N 0.293 123.122 122.820 0.016 0.000 2.798 66 A HA 0.520 4.840 4.320 0.000 0.000 0.316 66 A C -0.235 177.359 177.584 0.017 0.000 1.506 66 A CA 0.196 52.241 52.037 0.013 0.000 1.162 66 A CB 0.192 19.197 19.000 0.008 0.000 1.138 66 A HN 0.513 8.663 8.150 -0.000 0.000 0.532 67 A N 2.358 125.193 122.820 0.025 0.000 2.524 67 A HA 0.335 4.655 4.320 0.000 0.000 0.267 67 A C 0.757 178.350 177.584 0.015 0.000 0.881 67 A CA -0.137 51.920 52.037 0.034 0.000 1.077 67 A CB -0.068 18.974 19.000 0.070 0.000 1.220 67 A HN 0.567 8.717 8.150 -0.000 0.000 0.488 68 K N 0.117 120.511 120.400 -0.010 0.000 2.469 68 K HA 0.242 4.562 4.320 0.000 0.000 0.201 68 K C 1.317 177.875 176.600 -0.070 0.000 1.028 68 K CA 0.672 56.928 56.287 -0.051 0.000 1.170 68 K CB -0.006 32.479 32.500 -0.026 0.000 0.874 68 K HN 0.483 8.733 8.250 -0.000 0.000 0.507 69 G N -0.310 108.458 108.800 -0.052 0.000 2.543 69 G HA2 0.080 4.040 3.960 0.000 0.000 0.221 69 G HA3 0.080 4.040 3.960 0.000 0.000 0.221 69 G C -0.428 174.435 174.900 -0.062 0.000 1.902 69 G CA 0.120 45.191 45.100 -0.048 0.000 0.838 69 G HN 0.312 8.602 8.290 -0.000 0.000 0.650 70 S N -2.141 113.536 115.700 -0.038 0.000 2.563 70 S HA 0.683 5.153 4.470 0.000 0.000 0.279 70 S C -0.575 174.022 174.600 -0.006 0.000 1.155 70 S CA 0.168 58.348 58.200 -0.033 0.000 0.928 70 S CB 1.954 65.136 63.200 -0.031 0.000 1.107 70 S HN 0.394 8.704 8.310 -0.000 0.000 0.462 71 T N 1.708 116.269 114.554 0.012 0.000 3.579 71 T HA 0.379 4.729 4.350 0.000 0.000 0.182 71 T C 0.516 175.237 174.700 0.034 0.000 0.819 71 T CA 0.116 62.231 62.100 0.024 0.000 0.959 71 T CB -0.345 68.545 68.868 0.036 0.000 1.037 71 T HN 0.522 8.762 8.240 -0.000 0.000 0.303 72 L N -1.305 119.957 121.223 0.065 0.000 2.824 72 L HA 0.381 4.721 4.340 0.000 0.000 0.284 72 L C 0.681 177.629 176.870 0.128 0.000 1.031 72 L CA 0.058 54.937 54.840 0.065 0.000 1.226 72 L CB 0.195 42.277 42.059 0.039 0.000 2.283 72 L HN 0.498 8.728 8.230 -0.000 0.000 0.569 73 H N 1.313 120.380 119.070 -0.004 0.000 1.452 73 H HA -0.340 4.216 4.556 0.000 0.000 0.090 73 H C 1.061 176.387 175.328 -0.003 0.000 2.899 73 H CA 1.544 57.590 56.048 -0.003 0.000 1.901 73 H CB -0.355 29.404 29.762 -0.004 0.000 2.257 73 H HN 0.190 8.470 8.280 -0.000 0.000 0.961 74 K N -3.084 117.202 120.400 -0.191 0.000 10.248 74 K HA -0.302 4.018 4.320 0.000 0.000 0.479 74 K C 0.545 177.038 176.600 -0.177 0.000 0.461 74 K CA 1.875 58.080 56.287 -0.136 0.000 1.712 74 K CB -1.411 31.081 32.500 -0.014 0.000 0.800 74 K HN 0.657 8.907 8.250 -0.000 0.000 1.182 75 N N 0.917 119.557 118.700 -0.100 0.000 2.376 75 N HA 0.263 5.003 4.740 0.000 0.000 0.249 75 N C -0.103 175.361 175.510 -0.077 0.000 1.140 75 N CA 0.725 53.727 53.050 -0.080 0.000 0.870 75 N CB 1.075 39.536 38.487 -0.043 0.000 1.124 75 N HN 0.427 8.807 8.380 -0.000 0.000 0.505 76 A N -0.060 122.691 122.820 -0.114 0.000 2.507 76 A HA 0.565 4.885 4.320 0.000 0.000 0.270 76 A C 0.955 178.488 177.584 -0.086 0.000 1.318 76 A CA -0.104 51.889 52.037 -0.073 0.000 0.924 76 A CB 0.261 19.240 19.000 -0.035 0.000 1.061 76 A HN 0.146 8.296 8.150 -0.000 0.000 0.516 77 A N -1.730 121.024 122.820 -0.109 0.000 3.066 77 A HA 0.656 4.976 4.320 0.000 0.000 0.194 77 A C 0.431 177.972 177.584 -0.071 0.000 0.972 77 A CA 0.804 52.789 52.037 -0.086 0.000 1.183 77 A CB -0.494 18.437 19.000 -0.115 0.000 1.269 77 A HN 1.398 9.548 8.150 -0.000 0.000 0.567 78 A N -0.571 122.215 122.820 -0.056 0.000 1.583 78 A HA 0.222 4.542 4.320 0.000 0.000 0.191 78 A C 1.527 179.092 177.584 -0.032 0.000 2.021 78 A CA 0.849 52.861 52.037 -0.043 0.000 1.623 78 A CB -0.421 18.550 19.000 -0.049 0.000 1.582 78 A HN 0.355 8.505 8.150 -0.000 0.000 0.283 79 R N 0.391 120.872 120.500 -0.033 0.000 2.126 79 R HA -0.122 4.218 4.340 0.000 0.000 0.224 79 R C 2.061 178.350 176.300 -0.018 0.000 1.128 79 R CA 1.887 57.973 56.100 -0.024 0.000 0.895 79 R CB -0.293 29.994 30.300 -0.022 0.000 0.817 79 R HN 0.307 8.577 8.270 -0.000 0.000 0.435 80 R N 1.234 121.723 120.500 -0.017 0.000 2.139 80 R HA -0.130 4.210 4.340 0.000 0.000 0.243 80 R C 2.132 178.425 176.300 -0.012 0.000 1.145 80 R CA 1.395 57.488 56.100 -0.013 0.000 0.976 80 R CB -0.510 29.783 30.300 -0.011 0.000 0.866 80 R HN 0.437 8.707 8.270 -0.000 0.000 0.449 81 K N 0.645 121.036 120.400 -0.016 0.000 1.977 81 K HA -0.140 4.180 4.320 0.000 0.000 0.218 81 K C 2.061 178.654 176.600 -0.011 0.000 1.051 81 K CA 2.228 58.507 56.287 -0.014 0.000 0.953 81 K CB -0.343 32.146 32.500 -0.018 0.000 0.727 81 K HN 0.284 8.534 8.250 -0.000 0.000 0.445 82 S N 0.833 116.526 115.700 -0.012 0.000 2.507 82 S HA -0.049 4.421 4.470 0.000 0.000 0.235 82 S C 1.774 176.369 174.600 -0.008 0.000 0.988 82 S CA 0.542 58.736 58.200 -0.010 0.000 0.944 82 S CB -0.101 63.093 63.200 -0.011 0.000 0.762 82 S HN 0.212 8.522 8.310 -0.000 0.000 0.526 83 R N 0.821 121.316 120.500 -0.009 0.000 2.043 83 R HA 0.302 4.642 4.340 0.000 0.000 0.221 83 R C 2.300 178.597 176.300 -0.006 0.000 1.196 83 R CA 1.120 57.215 56.100 -0.007 0.000 0.949 83 R CB -0.788 29.508 30.300 -0.008 0.000 0.838 83 R HN 0.315 8.585 8.270 -0.000 0.000 0.446 84 L N 0.763 121.983 121.223 -0.006 0.000 2.129 84 L HA -0.209 4.131 4.340 0.000 0.000 0.212 84 L C 2.552 179.419 176.870 -0.004 0.000 1.087 84 L CA 1.327 56.164 54.840 -0.005 0.000 0.757 84 L CB -0.320 41.736 42.059 -0.005 0.000 0.896 84 L HN 0.333 8.563 8.230 -0.000 0.000 0.434 85 M N -1.383 118.214 119.600 -0.005 0.000 2.476 85 M HA -0.144 4.336 4.480 0.000 0.000 0.262 85 M C 2.215 178.512 176.300 -0.004 0.000 1.079 85 M CA 1.285 56.582 55.300 -0.005 0.000 1.104 85 M CB -0.058 32.539 32.600 -0.005 0.000 1.409 85 M HN 0.163 8.453 8.290 -0.000 0.000 0.467 86 R N -0.186 120.312 120.500 -0.004 0.000 2.279 86 R HA 0.067 4.407 4.340 0.000 0.000 0.195 86 R C 1.689 177.987 176.300 -0.003 0.000 0.905 86 R CA 0.183 56.281 56.100 -0.004 0.000 1.044 86 R CB 0.408 30.706 30.300 -0.004 0.000 1.056 86 R HN 0.135 8.405 8.270 -0.000 0.000 0.535 87 K N 0.281 120.679 120.400 -0.004 0.000 2.281 87 K HA -0.074 4.246 4.320 0.000 0.000 0.203 87 K C 1.251 177.850 176.600 -0.003 0.000 1.046 87 K CA 1.523 57.809 56.287 -0.003 0.000 0.938 87 K CB 0.260 32.758 32.500 -0.003 0.000 0.737 87 K HN 0.159 8.409 8.250 -0.000 0.000 0.458 88 V N -2.454 117.459 119.914 -0.003 0.000 3.214 88 V HA 0.269 4.389 4.120 0.000 0.000 0.330 88 V C 1.200 177.293 176.094 -0.002 0.000 1.403 88 V CA -0.303 61.996 62.300 -0.002 0.000 1.143 88 V CB 0.389 32.211 31.823 -0.002 0.000 1.098 88 V HN -0.060 8.130 8.190 -0.000 0.000 0.463 89 R N 1.269 121.768 120.500 -0.002 0.000 2.249 89 R HA 0.018 4.358 4.340 0.000 0.000 0.230 89 R C 1.764 178.063 176.300 -0.002 0.000 1.121 89 R CA 1.720 57.819 56.100 -0.002 0.000 0.997 89 R CB -0.246 30.052 30.300 -0.002 0.000 0.867 89 R HN 0.748 9.018 8.270 -0.000 0.000 0.465 90 Q N -1.481 118.318 119.800 -0.002 0.000 2.064 90 Q HA 0.217 4.557 4.340 0.000 0.000 0.213 90 Q C -0.076 175.923 176.000 -0.001 0.000 0.779 90 Q CA -0.031 55.771 55.803 -0.001 0.000 1.032 90 Q CB 1.066 29.803 28.738 -0.001 0.000 1.203 90 Q HN 0.228 8.498 8.270 -0.000 0.000 0.457 91 L N 0.091 121.313 121.223 -0.001 0.000 3.122 91 L HA 0.359 4.699 4.340 0.000 0.000 0.274 91 L C 0.484 177.353 176.870 -0.001 0.000 1.222 91 L CA 0.313 55.153 54.840 -0.001 0.000 1.028 91 L CB 0.870 42.929 42.059 -0.001 0.000 1.386 91 L HN 0.078 8.308 8.230 -0.000 0.000 0.578 92 L N -0.756 120.467 121.223 -0.001 0.000 3.584 92 L HA 0.203 4.543 4.340 0.000 0.000 0.354 92 L C 0.673 177.542 176.870 -0.001 0.000 1.345 92 L CA 0.121 54.961 54.840 -0.001 0.000 0.970 92 L CB 0.702 42.760 42.059 -0.001 0.000 1.374 92 L HN 0.044 8.274 8.230 -0.000 0.000 0.612 93 E N 0.582 120.782 120.200 -0.001 0.000 2.756 93 E HA 0.314 4.664 4.350 0.000 0.000 0.192 93 E C 0.810 177.409 176.600 -0.001 0.000 1.022 93 E CA 0.315 56.714 56.400 -0.001 0.000 1.224 93 E CB 0.294 29.993 29.700 -0.001 0.000 1.252 93 E HN 0.189 8.549 8.360 -0.000 0.000 0.494 94 A N 1.655 124.475 122.820 -0.001 0.000 2.484 94 A HA 0.431 4.751 4.320 0.000 0.000 0.268 94 A C 0.316 177.899 177.584 -0.001 0.000 1.114 94 A CA 0.648 52.685 52.037 -0.001 0.000 0.780 94 A CB -0.646 18.354 19.000 -0.001 0.000 1.061 94 A HN 0.445 8.595 8.150 -0.000 0.000 0.505 95 A N 2.056 124.876 122.820 -0.001 0.000 1.758 95 A HA 0.277 4.597 4.320 0.000 0.000 0.226 95 A C 1.013 178.596 177.584 -0.001 0.000 1.327 95 A CA 1.286 53.323 52.037 -0.001 0.000 0.681 95 A CB -1.361 17.639 19.000 -0.000 0.000 1.173 95 A HN 2.811 10.960 8.150 -0.000 0.000 0.234 96 G N 0.249 109.048 108.800 -0.001 0.000 2.899 96 G HA2 0.917 4.877 3.960 0.000 0.000 0.137 96 G HA3 0.917 4.877 3.960 0.000 0.000 0.137 96 G C 0.426 175.326 174.900 -0.001 0.000 1.198 96 G CA 1.353 46.452 45.100 -0.001 0.000 1.126 96 G HN 2.891 11.181 8.290 -0.000 0.000 0.589 97 A N 0.515 123.335 122.820 -0.001 0.000 1.745 97 A HA 0.167 4.487 4.320 0.000 0.000 0.374 97 A C -1.140 176.443 177.584 -0.000 0.000 0.861 97 A CA 0.575 52.611 52.037 -0.001 0.000 0.509 97 A CB -1.860 17.140 19.000 -0.000 0.000 2.176 97 A HN 0.952 9.102 8.150 -0.000 0.000 0.304 98 P HA 0.192 4.612 4.420 -0.000 0.000 0.278 98 P C 1.124 178.424 177.300 -0.000 0.000 1.268 98 P CA 0.178 63.278 63.100 -0.000 0.000 0.813 98 P CB 0.622 32.322 31.700 -0.000 0.000 1.180 99 L N -1.606 119.617 121.223 -0.000 0.000 2.526 99 L HA 0.147 4.487 4.340 0.000 0.000 0.210 99 L C 2.353 179.223 176.870 0.000 0.000 1.048 99 L CA 0.332 55.172 54.840 -0.000 0.000 0.852 99 L CB 0.094 42.153 42.059 0.000 0.000 1.128 99 L HN 0.200 8.430 8.230 -0.000 0.000 0.482 100 I N -0.896 119.674 120.570 0.000 0.000 3.313 100 I HA 0.281 4.451 4.170 0.000 0.000 0.233 100 I C 0.941 177.058 176.117 0.000 0.000 1.050 100 I CA 0.596 61.896 61.300 0.000 0.000 1.499 100 I CB 0.017 38.018 38.000 0.000 0.000 1.373 100 I HN 0.213 8.423 8.210 -0.000 0.000 0.458 101 G N -0.815 107.986 108.800 0.000 0.000 2.495 101 G HA2 0.577 4.537 3.960 0.000 0.000 0.294 101 G HA3 0.577 4.537 3.960 0.000 0.000 0.294 101 G C -1.291 173.609 174.900 -0.000 0.000 1.397 101 G CA 0.057 45.157 45.100 0.000 0.000 0.790 101 G HN 0.511 8.801 8.290 -0.000 0.000 0.486 102 G N -2.325 106.475 108.800 -0.000 0.000 2.815 102 G HA2 0.669 4.629 3.960 0.000 0.000 0.305 102 G HA3 0.669 4.629 3.960 0.000 0.000 0.305 102 G C -0.109 174.791 174.900 -0.000 0.000 1.277 102 G CA 0.247 45.346 45.100 -0.000 0.000 0.795 102 G HN 1.817 10.107 8.290 -0.000 0.000 0.528 103 G N -0.652 108.148 108.800 -0.001 0.000 5.253 103 G HA2 0.487 4.447 3.960 0.000 0.000 0.238 103 G HA3 0.487 4.447 3.960 0.000 0.000 0.238 103 G C -0.033 174.866 174.900 -0.001 0.000 0.867 103 G CA -0.062 45.038 45.100 -0.001 0.000 0.717 103 G HN 0.388 8.678 8.290 -0.000 0.000 0.405 104 L N -0.527 120.695 121.223 -0.001 0.000 2.808 104 L HA 0.669 5.009 4.340 0.000 0.000 0.222 104 L C 0.158 177.027 176.870 -0.002 0.000 2.023 104 L CA -0.849 53.989 54.840 -0.002 0.000 2.647 104 L CB 1.310 43.368 42.059 -0.002 0.000 2.689 104 L HN -0.009 8.221 8.230 -0.000 0.000 0.616 105 S N 0.218 115.917 115.700 -0.002 0.000 2.653 105 S HA 0.771 5.241 4.470 0.000 0.000 0.272 105 S C -0.730 173.869 174.600 -0.001 0.000 1.221 105 S CA -0.458 57.741 58.200 -0.002 0.000 1.149 105 S CB 1.339 64.538 63.200 -0.002 0.000 1.029 105 S HN 0.572 8.882 8.310 -0.000 0.000 0.481 106 A N 0.000 122.819 122.820 -0.001 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 106 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 106 A HN 0.000 8.150 8.150 -0.000 0.000 0.486