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 1awj_1_A DATA FIRST_RESID 3 DATA SEQUENCE KKPLPPTPED NRRSFQEPEE TLVIALYDYQ TNDPQELALR CDEEYYLLDS DATA SEQUENCE SEIHWWRVQD KNGHEGYAPS SYLVEKS 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 3 K HA 0.000 4.328 4.320 0.014 0.000 0.000 3 K C 0.000 176.620 176.600 0.033 0.000 0.000 3 K CA 0.000 56.298 56.287 0.019 0.000 0.000 3 K CB 0.000 32.507 32.500 0.011 0.000 0.000 4 K N 2.314 122.747 120.400 0.055 0.000 2.767 4 K HA 0.358 4.736 4.320 0.097 0.000 0.286 4 K C -2.499 174.207 176.600 0.178 0.000 1.177 4 K CA -0.991 55.358 56.287 0.104 0.000 1.078 4 K CB 0.652 33.196 32.500 0.073 0.000 1.358 4 K HN -0.015 8.267 8.250 0.053 0.000 0.531 5 P HA 0.142 4.589 4.420 0.045 0.000 0.329 5 P C -1.066 176.302 177.300 0.115 0.000 1.319 5 P CA -0.890 62.258 63.100 0.081 0.000 0.742 5 P CB 0.697 32.410 31.700 0.022 0.000 1.564 6 L N -1.779 119.430 121.223 -0.024 0.000 2.307 6 L HA 0.294 4.589 4.340 -0.076 0.000 0.284 6 L C -0.978 175.874 176.870 -0.030 0.000 1.023 6 L CA -1.936 52.841 54.840 -0.105 0.000 0.810 6 L CB 0.743 42.633 42.059 -0.282 0.000 1.231 6 L HN -0.036 8.156 8.230 -0.063 0.000 0.423 7 P HA 0.341 4.808 4.420 0.077 0.000 0.279 7 P C -2.243 175.066 177.300 0.016 0.000 1.282 7 P CA -1.636 61.518 63.100 0.091 0.000 0.788 7 P CB -1.042 30.800 31.700 0.237 0.000 1.139 8 P HA 0.155 4.528 4.420 -0.079 0.000 0.274 8 P C -0.798 176.414 177.300 -0.147 0.000 1.246 8 P CA -0.201 62.873 63.100 -0.043 0.000 0.795 8 P CB 0.533 32.235 31.700 0.002 0.000 1.006 9 T N -2.029 112.367 114.554 -0.263 0.000 2.865 9 T HA 0.329 4.095 4.350 -0.975 0.000 0.294 9 T C -1.852 172.708 174.700 -0.234 0.000 1.119 9 T CA -3.148 58.600 62.100 -0.585 0.000 1.007 9 T CB 0.896 69.312 68.868 -0.754 0.000 1.225 9 T HN -0.209 7.924 8.240 -0.177 0.000 0.515 10 P HA 0.089 4.524 4.420 0.026 0.000 0.277 10 P C -1.256 176.089 177.300 0.075 0.000 1.240 10 P CA -0.673 62.453 63.100 0.043 0.000 0.798 10 P CB 0.879 32.651 31.700 0.120 0.000 0.979 11 E N 2.325 122.542 120.200 0.029 0.000 2.261 11 E HA 0.027 4.419 4.350 0.070 0.000 0.239 11 E C -1.476 175.120 176.600 -0.006 0.000 0.991 11 E CA -0.433 55.985 56.400 0.029 0.000 0.847 11 E CB -0.640 29.069 29.700 0.015 0.000 1.223 11 E HN 0.151 8.522 8.360 0.017 0.000 0.446 12 D N 3.503 123.871 120.400 -0.053 0.000 2.520 12 D HA 0.264 4.880 4.640 -0.040 0.000 0.223 12 D C -0.874 175.387 176.300 -0.066 0.000 1.186 12 D CA -0.112 53.839 54.000 -0.081 0.000 0.821 12 D CB 1.964 42.679 40.800 -0.142 0.000 1.072 12 D HN 0.176 8.507 8.370 -0.065 0.000 0.518 13 N N -1.172 117.514 118.700 -0.024 0.000 2.356 13 N HA -0.309 4.619 4.740 0.044 -0.161 0.252 13 N C -0.510 175.008 175.510 0.013 0.000 1.241 13 N CA 0.865 53.941 53.050 0.044 0.000 0.861 13 N CB 0.416 38.988 38.487 0.141 0.000 1.075 13 N HN -0.294 8.094 8.380 0.014 0.000 0.461 14 R N 4.046 124.541 120.500 -0.010 0.000 5.225 14 R HA 0.117 4.439 4.340 -0.029 0.000 0.088 14 R C -0.477 175.766 176.300 -0.095 0.000 0.705 14 R CA 0.421 56.493 56.100 -0.046 0.000 1.064 14 R CB 1.284 31.554 30.300 -0.051 0.000 1.417 14 R HN 0.648 8.916 8.270 -0.003 0.000 0.390 15 R N -0.756 119.629 120.500 -0.193 0.000 3.236 15 R HA 0.300 4.535 4.340 -0.176 0.000 0.234 15 R C -1.085 174.940 176.300 -0.459 0.000 1.541 15 R CA -1.450 54.486 56.100 -0.272 0.000 1.038 15 R CB 1.418 31.546 30.300 -0.286 0.000 1.587 15 R HN 0.167 8.304 8.270 -0.223 0.000 0.515 16 S N -1.436 113.968 115.700 -0.495 0.000 2.626 16 S HA 0.134 4.438 4.470 -0.356 -0.048 0.243 16 S C -0.917 173.042 174.600 -1.069 0.000 1.116 16 S CA -0.348 57.549 58.200 -0.505 0.000 1.089 16 S CB 1.428 64.524 63.200 -0.172 0.000 1.180 16 S HN -0.043 8.045 8.310 -0.369 0.000 0.523 17 F N -1.548 118.394 119.950 -0.012 0.000 1.819 17 F HA 0.165 4.686 4.527 -0.009 0.000 0.232 17 F C -0.614 175.179 175.800 -0.011 0.000 1.257 17 F CA 0.367 58.361 58.000 -0.011 0.000 1.283 17 F CB 0.815 39.808 39.000 -0.011 0.000 1.979 17 F HN 0.052 8.236 8.300 -0.001 0.115 0.161 18 Q N -0.537 119.395 119.800 0.220 0.000 2.078 18 Q HA 0.060 4.444 4.340 0.075 0.000 0.183 18 Q C -0.873 175.164 176.000 0.061 0.000 0.636 18 Q CA -0.332 55.532 55.803 0.101 0.000 0.587 18 Q CB 0.817 29.606 28.738 0.085 0.000 2.225 18 Q HN -0.401 8.045 8.270 0.294 0.000 0.274 19 E N -2.252 117.974 120.200 0.043 0.000 4.393 19 E HA -0.060 4.292 4.350 0.004 0.000 0.377 19 E C -1.800 174.798 176.600 -0.004 0.000 0.616 19 E CA 0.456 56.863 56.400 0.013 0.000 1.509 19 E CB -0.981 28.725 29.700 0.011 0.000 1.845 19 E HN 0.258 8.645 8.360 0.045 0.000 0.353 20 P HA 0.082 4.496 4.420 -0.009 0.000 0.236 20 P C -0.139 177.151 177.300 -0.016 0.000 1.177 20 P CA 0.339 63.435 63.100 -0.006 0.000 0.773 20 P CB 0.040 31.742 31.700 0.002 0.000 0.878 21 E N -0.474 119.713 120.200 -0.022 0.000 2.455 21 E HA -0.149 4.185 4.350 -0.027 0.000 0.259 21 E C 0.334 176.896 176.600 -0.063 0.000 1.245 21 E CA 0.303 56.679 56.400 -0.040 0.000 1.013 21 E CB 1.305 30.974 29.700 -0.052 0.000 0.978 21 E HN -0.429 7.869 8.360 -0.015 0.053 0.479 22 E N 0.203 120.350 120.200 -0.087 0.000 2.040 22 E HA -0.190 4.121 4.350 -0.065 0.000 0.205 22 E C 0.452 176.952 176.600 -0.167 0.000 0.936 22 E CA 1.806 58.148 56.400 -0.097 0.000 0.900 22 E CB 0.158 29.815 29.700 -0.070 0.000 0.889 22 E HN 0.348 8.656 8.360 -0.087 0.000 0.503 23 T N -0.246 114.124 114.554 -0.306 0.000 3.031 23 T HA -0.057 4.155 4.350 -0.230 0.000 0.254 23 T C 0.146 174.527 174.700 -0.530 0.000 1.060 23 T CA 0.580 62.431 62.100 -0.416 0.000 1.135 23 T CB -0.055 68.498 68.868 -0.525 0.000 0.896 23 T HN -0.184 7.856 8.240 -0.333 0.000 0.472 24 L N 2.937 123.765 121.223 -0.658 0.000 2.467 24 L HA -0.101 4.306 4.340 -0.317 -0.257 0.270 24 L C -0.589 176.203 176.870 -0.130 0.000 1.205 24 L CA 1.073 55.702 54.840 -0.353 0.000 0.828 24 L CB 0.976 42.916 42.059 -0.198 0.000 1.101 24 L HN -0.695 7.119 8.230 -0.694 0.000 0.479 25 V N 0.656 120.557 119.914 -0.021 0.000 6.590 25 V HA 0.307 4.403 4.120 -0.039 0.000 0.138 25 V C -0.569 175.506 176.094 -0.031 0.000 1.352 25 V CA -0.873 61.408 62.300 -0.031 0.000 1.047 25 V CB 1.489 33.282 31.823 -0.049 0.000 2.186 25 V HN -0.220 8.008 8.190 0.063 0.000 0.323 26 I N -6.746 113.741 120.570 -0.138 0.000 2.958 26 I HA 0.151 4.264 4.170 -0.095 0.000 0.275 26 I C -1.185 174.598 176.117 -0.557 0.000 0.976 26 I CA 0.181 61.356 61.300 -0.207 0.000 1.808 26 I CB 1.065 38.972 38.000 -0.156 0.000 1.943 26 I HN -0.377 7.717 8.210 -0.193 0.000 0.363 27 A N 0.586 123.162 122.820 -0.407 0.000 2.546 27 A HA -0.296 4.080 4.320 -0.070 -0.098 0.295 27 A C -1.566 175.943 177.584 -0.124 0.000 1.455 27 A CA 0.228 52.037 52.037 -0.380 0.000 0.730 27 A CB -1.870 16.456 19.000 -1.124 0.000 1.111 27 A HN -0.283 7.750 8.150 -0.194 0.000 0.411 28 L N 0.441 121.643 121.223 -0.034 0.000 2.617 28 L HA -0.198 4.006 4.340 -0.037 0.114 0.282 28 L C -1.555 175.373 176.870 0.097 0.000 1.174 28 L CA 0.624 55.442 54.840 -0.036 0.000 1.016 28 L CB -2.014 39.900 42.059 -0.243 0.000 1.337 28 L HN -0.349 7.861 8.230 -0.033 0.000 0.460 29 Y N 3.850 124.240 120.300 0.150 0.000 2.482 29 Y HA 0.038 4.730 4.550 0.237 0.000 0.334 29 Y C -1.614 174.453 175.900 0.278 0.000 1.091 29 Y CA -0.968 57.290 58.100 0.264 0.000 1.027 29 Y CB 5.054 43.728 38.460 0.358 0.000 1.306 29 Y HN -0.480 7.985 8.280 0.308 0.000 0.446 30 D N 6.177 126.857 120.400 0.466 0.000 2.563 30 D HA -0.015 5.038 4.640 0.164 -0.315 0.222 30 D C -1.550 174.787 176.300 0.062 0.000 1.145 30 D CA 0.314 54.473 54.000 0.265 0.000 1.001 30 D CB -0.797 40.128 40.800 0.208 0.000 1.049 30 D HN 0.156 8.805 8.370 0.465 0.000 0.515 31 Y N 3.414 123.452 120.300 -0.437 0.000 2.359 31 Y HA -0.028 2.136 4.550 -3.976 0.000 0.330 31 Y C -1.048 174.458 175.900 -0.658 0.000 1.143 31 Y CA -0.955 56.277 58.100 -1.447 0.000 1.318 31 Y CB 1.141 39.171 38.460 -0.717 0.000 1.234 31 Y HN -0.661 7.654 8.280 0.122 0.038 0.522 32 Q N 8.094 127.331 119.800 -0.937 0.000 2.274 32 Q HA 0.123 4.161 4.340 -0.503 0.000 0.256 32 Q C -0.928 174.450 176.000 -1.036 0.000 0.927 32 Q CA -0.024 55.385 55.803 -0.657 0.000 0.939 32 Q CB 1.080 29.705 28.738 -0.188 0.000 1.201 32 Q HN 0.083 7.940 8.270 -0.688 0.000 0.426 33 T N 3.173 117.280 114.554 -0.745 0.000 3.225 33 T HA 0.141 4.287 4.350 -0.339 0.000 0.356 33 T C -1.462 173.063 174.700 -0.291 0.000 1.460 33 T CA -0.228 61.551 62.100 -0.535 0.000 1.126 33 T CB 2.293 70.720 68.868 -0.735 0.000 1.321 33 T HN 0.165 8.078 8.240 -0.545 0.000 0.478 34 N N 3.275 121.869 118.700 -0.176 0.000 2.317 34 N HA 0.031 4.684 4.740 -0.145 0.000 0.199 34 N C -0.859 174.588 175.510 -0.105 0.000 1.145 34 N CA -0.116 52.856 53.050 -0.130 0.000 0.882 34 N CB 1.236 39.667 38.487 -0.093 0.000 1.113 34 N HN 0.104 8.401 8.380 -0.139 0.000 0.486 35 D N 1.628 121.973 120.400 -0.092 0.000 2.658 35 D HA -0.024 4.582 4.640 -0.057 0.000 0.230 35 D C 0.014 176.260 176.300 -0.091 0.000 1.118 35 D CA 0.215 54.171 54.000 -0.073 0.000 0.848 35 D CB 0.980 41.743 40.800 -0.061 0.000 1.160 35 D HN -0.170 8.146 8.370 -0.090 0.000 0.497 36 P HA -0.116 4.250 4.420 -0.091 0.000 0.242 36 P C -0.628 176.623 177.300 -0.081 0.000 1.197 36 P CA 1.189 64.244 63.100 -0.075 0.000 0.765 36 P CB 0.635 32.306 31.700 -0.048 0.000 0.936 37 Q N -3.363 116.399 119.800 -0.063 0.000 2.250 37 Q HA -0.125 4.221 4.340 0.009 0.000 0.200 37 Q C -0.402 175.406 176.000 -0.320 0.000 0.941 37 Q CA 1.278 57.076 55.803 -0.007 0.000 0.872 37 Q CB 1.132 29.961 28.738 0.152 0.000 0.965 37 Q HN -0.104 8.048 8.270 -0.052 0.087 0.480 38 E N -1.229 118.757 120.200 -0.356 0.000 2.489 38 E HA 0.193 3.845 4.350 -1.434 -0.162 0.232 38 E C -1.201 175.197 176.600 -0.337 0.000 0.990 38 E CA -2.093 53.909 56.400 -0.663 0.000 0.768 38 E CB -0.361 29.203 29.700 -0.227 0.000 1.270 38 E HN -0.683 7.478 8.360 -0.174 0.094 0.423 39 L N 4.002 125.024 121.223 -0.334 0.000 2.615 39 L HA -0.299 3.924 4.340 -0.196 0.000 0.284 39 L C 0.420 177.181 176.870 -0.180 0.000 1.237 39 L CA 1.611 56.322 54.840 -0.216 0.000 0.905 39 L CB 0.308 42.259 42.059 -0.181 0.000 1.149 39 L HN -0.539 7.336 8.230 -0.425 0.100 0.499 40 A N 4.124 126.818 122.820 -0.210 0.000 2.325 40 A HA -0.182 3.917 4.320 -0.369 0.000 0.283 40 A C -1.121 176.392 177.584 -0.118 0.000 1.211 40 A CA 0.851 52.722 52.037 -0.277 0.000 0.850 40 A CB 0.593 19.372 19.000 -0.368 0.000 1.122 40 A HN 0.171 8.191 8.150 -0.216 0.000 0.515 41 L N -4.371 116.816 121.223 -0.059 0.000 2.410 41 L HA 0.315 4.684 4.340 0.049 0.000 0.270 41 L C -0.225 176.699 176.870 0.091 0.000 0.983 41 L CA -0.991 53.911 54.840 0.103 0.000 0.822 41 L CB 1.859 44.127 42.059 0.349 0.000 1.285 41 L HN -0.492 7.617 8.230 -0.201 0.000 0.409 42 R N 2.519 123.081 120.500 0.104 0.000 2.023 42 R HA 0.021 4.386 4.340 0.041 0.000 0.217 42 R C -0.887 175.490 176.300 0.129 0.000 1.255 42 R CA 2.341 58.487 56.100 0.077 0.000 0.981 42 R CB 2.229 32.552 30.300 0.038 0.000 0.853 42 R HN 0.200 8.702 8.270 0.115 -0.163 0.463 43 C N -8.199 111.184 119.300 0.138 0.000 2.311 43 C HA 0.135 4.755 4.460 0.135 -0.079 0.369 43 C C -1.787 173.206 174.990 0.006 0.000 1.052 43 C CA -1.124 57.945 59.018 0.085 0.000 0.580 43 C CB -0.486 27.269 27.740 0.025 0.000 1.492 43 C HN -0.112 8.207 8.230 0.147 0.000 0.786 44 D N -0.077 120.368 120.400 0.075 0.000 2.610 44 D HA 0.149 4.742 4.640 -0.077 0.000 0.271 44 D C -1.400 174.956 176.300 0.093 0.000 1.174 44 D CA -2.012 52.001 54.000 0.022 0.000 0.949 44 D CB 4.002 44.827 40.800 0.041 0.000 1.430 44 D HN -0.590 7.897 8.370 0.195 0.000 0.467 45 E N -1.425 118.809 120.200 0.056 0.000 1.833 45 E HA -0.195 4.341 4.350 0.093 -0.130 0.258 45 E C -0.845 175.886 176.600 0.219 0.000 1.257 45 E CA 1.424 57.889 56.400 0.108 0.000 1.003 45 E CB -1.093 28.641 29.700 0.056 0.000 1.068 45 E HN 0.216 8.583 8.360 0.012 0.000 0.422 46 E N -0.511 119.935 120.200 0.410 0.000 2.921 46 E HA 0.176 4.926 4.350 0.260 -0.244 0.203 46 E C -2.151 174.654 176.600 0.342 0.000 0.975 46 E CA -1.188 55.418 56.400 0.344 0.000 1.225 46 E CB 0.794 30.649 29.700 0.258 0.000 1.048 46 E HN -0.140 8.576 8.360 0.608 0.009 0.477 47 Y N -3.792 116.597 120.300 0.149 0.000 2.487 47 Y HA 0.193 4.866 4.550 0.204 0.000 0.337 47 Y C -1.019 174.985 175.900 0.174 0.000 1.076 47 Y CA -1.303 56.901 58.100 0.172 0.000 1.115 47 Y CB 1.604 40.154 38.460 0.151 0.000 1.235 47 Y HN -0.559 8.095 8.280 0.624 0.000 0.468 48 Y N 1.683 122.102 120.300 0.198 0.000 3.183 48 Y HA -0.088 4.529 4.550 0.111 0.000 0.200 48 Y C -0.052 175.910 175.900 0.102 0.000 0.912 48 Y CA 2.084 60.256 58.100 0.119 0.000 1.642 48 Y CB 2.236 40.740 38.460 0.073 0.000 1.447 48 Y HN 0.097 8.599 8.280 0.371 0.000 0.421 49 L N -1.263 120.169 121.223 0.348 0.000 2.004 49 L HA 0.037 4.482 4.340 0.175 0.000 0.205 49 L C -0.704 176.246 176.870 0.133 0.000 1.089 49 L CA 1.863 56.830 54.840 0.211 0.000 0.756 49 L CB 0.759 42.941 42.059 0.204 0.000 0.900 49 L HN -0.528 7.941 8.230 0.398 0.000 0.440 50 L N -1.921 119.414 121.223 0.186 0.000 3.133 50 L HA -0.324 4.324 4.340 0.303 -0.126 0.697 50 L C -1.996 174.867 176.870 -0.011 0.000 1.093 50 L CA 0.310 55.239 54.840 0.148 0.000 1.305 50 L CB -0.963 41.136 42.059 0.067 0.000 1.841 50 L HN -0.346 8.026 8.230 0.237 0.000 0.896 51 D N 3.673 124.122 120.400 0.082 0.000 2.338 51 D HA 0.102 4.721 4.640 -0.035 0.000 0.255 51 D C 0.478 176.727 176.300 -0.084 0.000 1.237 51 D CA 0.376 54.385 54.000 0.014 0.000 0.883 51 D CB 1.323 42.177 40.800 0.089 0.000 1.087 51 D HN -0.460 8.101 8.370 0.201 -0.071 0.485 52 S N 6.310 121.849 115.700 -0.268 0.000 2.603 52 S HA -0.177 3.774 4.470 -0.865 0.000 0.229 52 S C 1.268 175.868 174.600 -0.000 0.000 0.972 52 S CA 2.307 60.290 58.200 -0.363 0.000 0.935 52 S CB -0.029 62.960 63.200 -0.351 0.000 0.769 52 S HN 0.270 8.445 8.310 -0.225 0.000 0.536 53 S N 1.720 117.444 115.700 0.040 0.000 2.381 53 S HA -0.297 4.191 4.470 0.032 0.000 0.230 53 S C 0.627 175.284 174.600 0.096 0.000 1.052 53 S CA 2.758 60.996 58.200 0.063 0.000 1.068 53 S CB -0.107 63.133 63.200 0.066 0.000 0.918 53 S HN -0.110 8.123 8.310 0.016 0.087 0.448 54 E N -0.745 119.569 120.200 0.190 0.000 2.200 54 E HA 0.006 4.354 4.350 -0.003 0.000 0.283 54 E C -1.095 175.458 176.600 -0.079 0.000 1.015 54 E CA -0.977 55.465 56.400 0.070 0.000 0.819 54 E CB 0.664 30.471 29.700 0.179 0.000 1.081 54 E HN -0.847 7.688 8.360 0.293 0.001 0.397 55 I N 5.553 125.740 120.570 -0.638 0.000 3.702 55 I HA -0.052 4.097 4.170 -0.035 0.000 0.305 55 I C -0.723 174.786 176.117 -1.013 0.000 1.346 55 I CA 0.791 61.737 61.300 -0.589 0.000 1.258 55 I CB -1.289 36.493 38.000 -0.364 0.000 1.121 55 I HN 0.632 8.394 8.210 -0.747 0.000 0.437 56 H N -4.917 113.983 119.070 -0.283 0.000 1.989 56 H HA -0.003 4.148 4.556 -0.759 -0.050 0.131 56 H C -1.180 173.558 175.328 -0.983 0.000 0.960 56 H CA 0.313 55.963 56.048 -0.663 0.000 0.529 56 H CB -0.062 29.402 29.762 -0.497 0.000 0.442 56 H HN -0.624 7.123 8.280 -0.697 0.115 0.320 57 W N 1.031 122.151 121.300 -0.300 0.000 2.516 57 W HA 0.121 4.593 4.660 -0.312 0.000 0.293 57 W C -1.431 175.031 176.519 -0.096 0.000 1.006 57 W CA -1.665 55.550 57.345 -0.216 0.000 1.483 57 W CB 1.636 31.083 29.460 -0.021 0.000 1.316 57 W HN -0.325 7.782 8.180 -0.121 0.000 0.411 58 W N 1.807 123.313 121.300 0.343 0.000 1.998 58 W HA 0.234 5.087 4.660 0.140 -0.109 0.441 58 W C -0.025 176.643 176.519 0.249 0.000 1.859 58 W CA -2.031 55.444 57.345 0.217 0.000 2.071 58 W CB 1.326 30.893 29.460 0.179 0.000 1.474 58 W HN -0.130 7.966 8.180 -0.140 0.000 0.734 59 R N -0.488 120.297 120.500 0.475 0.000 2.744 59 R HA 0.188 4.885 4.340 0.596 0.000 0.279 59 R C -2.227 174.316 176.300 0.405 0.000 0.977 59 R CA -1.030 55.310 56.100 0.401 0.000 0.906 59 R CB 3.376 33.762 30.300 0.142 0.000 1.197 59 R HN 0.093 8.735 8.270 0.467 -0.092 0.463 60 V N -0.614 119.551 119.914 0.418 0.000 3.120 60 V HA 0.285 4.631 4.120 0.272 -0.064 0.303 60 V C -2.277 173.928 176.094 0.185 0.000 1.238 60 V CA -2.235 60.228 62.300 0.272 0.000 1.008 60 V CB 3.380 35.334 31.823 0.219 0.000 1.064 60 V HN 0.112 8.653 8.190 0.585 0.000 0.434 61 Q N 1.342 121.242 119.800 0.167 0.000 2.674 61 Q HA 0.181 4.540 4.340 0.031 0.000 0.249 61 Q C -1.280 174.742 176.000 0.038 0.000 1.011 61 Q CA -1.728 54.110 55.803 0.059 0.000 0.734 61 Q CB 1.217 29.955 28.738 -0.000 0.000 1.201 61 Q HN 0.273 8.690 8.270 0.244 0.000 0.498 62 D N 5.116 125.537 120.400 0.035 0.000 2.243 62 D HA -0.187 4.574 4.640 0.202 0.000 0.237 62 D C 0.649 176.900 176.300 -0.081 0.000 1.364 62 D CA 0.721 54.754 54.000 0.055 0.000 0.927 62 D CB 1.166 41.988 40.800 0.037 0.000 1.216 62 D HN -0.417 7.960 8.370 0.012 0.000 0.517 63 K N -1.603 118.750 120.400 -0.077 0.000 2.211 63 K HA -0.098 4.098 4.320 -0.206 0.000 0.201 63 K C 0.866 177.305 176.600 -0.267 0.000 1.052 63 K CA 1.940 58.138 56.287 -0.149 0.000 0.973 63 K CB 0.216 32.700 32.500 -0.027 0.000 0.766 63 K HN 0.335 8.586 8.250 0.001 0.000 0.466 64 N N -0.458 117.936 118.700 -0.510 0.000 2.802 64 N HA 0.024 4.561 4.740 -0.338 0.000 0.288 64 N C -0.505 174.603 175.510 -0.670 0.000 1.268 64 N CA -0.567 52.086 53.050 -0.661 0.000 1.035 64 N CB -0.743 37.249 38.487 -0.825 0.000 1.353 64 N HN -0.182 7.852 8.380 -0.577 0.000 0.522 65 G N -3.030 105.561 108.800 -0.349 0.000 2.233 65 G HA2 -0.373 3.511 3.960 -0.126 0.000 0.270 65 G HA3 -0.373 3.531 3.960 -0.093 0.000 0.270 65 G C -0.662 174.213 174.900 -0.043 0.000 1.011 65 G CA 1.020 46.028 45.100 -0.152 0.000 0.762 65 G HN -0.553 7.467 8.290 -0.300 0.090 0.511 66 H N -0.904 118.124 119.070 -0.070 0.000 2.998 66 H HA -0.109 4.384 4.556 -0.106 0.000 0.241 66 H C -0.758 174.490 175.328 -0.134 0.000 1.852 66 H CA -1.236 54.753 56.048 -0.099 0.000 1.419 66 H CB -1.580 28.131 29.762 -0.085 0.000 1.793 66 H HN 0.172 8.131 8.280 -0.451 0.050 0.553 67 E N 3.734 123.906 120.200 -0.046 0.000 1.842 67 E HA -0.025 4.443 4.350 -0.064 -0.157 0.278 67 E C 0.101 176.462 176.600 -0.399 0.000 1.171 67 E CA -0.411 55.909 56.400 -0.133 0.000 1.127 67 E CB -0.841 28.810 29.700 -0.081 0.000 1.100 67 E HN -0.222 8.078 8.360 -0.028 0.043 0.456 68 G N 0.727 109.329 108.800 -0.331 0.000 2.535 68 G HA2 0.289 3.876 3.960 -0.603 0.000 0.303 68 G HA3 0.289 4.203 3.960 -0.249 -0.103 0.303 68 G C -2.102 172.562 174.900 -0.394 0.000 1.237 68 G CA -0.847 43.989 45.100 -0.439 0.000 0.986 68 G HN -0.185 7.960 8.290 -0.190 0.031 0.494 69 Y N -2.477 117.896 120.300 0.122 0.000 2.473 69 Y HA 0.083 4.785 4.550 0.203 -0.030 0.345 69 Y C -1.205 174.924 175.900 0.382 0.000 0.932 69 Y CA -3.406 54.811 58.100 0.194 0.000 1.124 69 Y CB -0.381 38.106 38.460 0.045 0.000 1.162 69 Y HN 0.042 8.325 8.280 0.004 0.000 0.629 70 A N 1.966 125.068 122.820 0.470 0.000 2.600 70 A HA -0.171 4.359 4.320 0.349 0.000 0.244 70 A C -1.637 176.037 177.584 0.149 0.000 1.016 70 A CA 0.010 52.302 52.037 0.426 0.000 0.778 70 A CB -0.600 18.828 19.000 0.715 0.000 0.920 70 A HN -0.137 8.214 8.150 0.335 0.000 0.513 71 P HA 0.254 4.097 4.420 -1.057 -0.057 0.302 71 P C -0.697 175.705 177.300 -1.496 0.000 1.307 71 P CA -1.334 61.067 63.100 -1.166 0.000 0.754 71 P CB 1.499 32.096 31.700 -1.837 0.000 1.298 72 S N -2.023 112.811 115.700 -1.444 0.000 2.441 72 S HA -0.091 3.449 4.470 -1.550 0.000 0.224 72 S C 2.000 176.239 174.600 -0.602 0.000 1.043 72 S CA 2.622 60.163 58.200 -1.098 0.000 0.948 72 S CB 0.237 63.075 63.200 -0.602 0.000 0.810 72 S HN 0.042 7.499 8.310 -1.275 0.088 0.504 73 S N 2.870 118.213 115.700 -0.595 0.000 2.355 73 S HA -0.269 3.975 4.470 -0.377 0.000 0.222 73 S C 0.348 174.561 174.600 -0.646 0.000 1.031 73 S CA 2.895 60.803 58.200 -0.487 0.000 0.993 73 S CB -0.135 62.808 63.200 -0.429 0.000 0.859 73 S HN 0.183 8.078 8.310 -0.692 0.000 0.453 74 Y N -4.228 115.651 120.300 -0.701 0.000 2.465 74 Y HA -0.083 3.968 4.550 -0.833 0.000 0.311 74 Y C -1.323 173.983 175.900 -0.989 0.000 1.204 74 Y CA 1.077 58.721 58.100 -0.761 0.000 1.272 74 Y CB -0.555 37.647 38.460 -0.430 0.000 1.083 74 Y HN 0.062 8.008 8.280 -0.558 0.000 0.508 75 L N -1.144 119.650 121.223 -0.714 0.000 2.472 75 L HA 0.227 4.499 4.340 -0.113 0.000 0.260 75 L C -2.213 174.632 176.870 -0.042 0.000 0.963 75 L CA -0.389 54.314 54.840 -0.228 0.000 0.829 75 L CB 4.152 46.316 42.059 0.175 0.000 1.348 75 L HN -0.620 6.985 8.230 -0.674 0.221 0.408 76 V N -5.030 115.009 119.914 0.208 0.000 5.928 76 V HA 0.150 4.400 4.120 0.217 0.000 0.853 76 V C -2.032 174.218 176.094 0.260 0.000 2.388 76 V CA -0.168 62.266 62.300 0.224 0.000 4.445 76 V CB -0.223 31.694 31.823 0.157 0.000 0.150 76 V HN -0.039 8.349 8.190 0.330 0.000 0.631 77 E N 1.841 122.203 120.200 0.271 0.000 2.460 77 E HA 0.370 4.853 4.350 0.222 0.000 0.249 77 E C -1.615 175.119 176.600 0.224 0.000 0.962 77 E CA -0.577 55.990 56.400 0.278 0.000 0.787 77 E CB 1.016 30.957 29.700 0.402 0.000 1.341 77 E HN -0.147 8.366 8.360 0.255 0.000 0.407 78 K N 1.731 122.224 120.400 0.156 0.000 2.152 78 K HA 0.250 4.661 4.320 0.151 0.000 0.257 78 K C -1.411 175.237 176.600 0.081 0.000 0.961 78 K CA -1.179 55.173 56.287 0.109 0.000 0.816 78 K CB 1.496 34.006 32.500 0.017 0.000 1.501 78 K HN 0.031 8.351 8.250 0.117 0.000 0.417 79 S N 0.000 115.725 115.700 0.042 0.000 0.000 79 S HA 0.000 4.650 4.470 0.004 -0.178 0.000 79 S CA 0.000 58.209 58.200 0.016 0.000 0.000 79 S CB 0.000 63.195 63.200 -0.009 0.000 0.000 79 S HN 0.000 8.326 8.310 0.027 0.000 0.000