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 1neh_1_A DATA FIRST_RESID 1 DATA SEQUENCE SAPANAVAAD DATAIALKYN QDATKSERVA AARPGLPPEE QHCANCQFMQ DATA SEQUENCE ADAAGATDEW KGCQLFPGKL INVNGWCASW TLKAG 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 S HA 0.000 4.498 4.470 0.046 0.000 0.327 1 S C 0.000 174.551 174.600 -0.081 0.000 1.055 1 S CA 0.000 58.202 58.200 0.003 0.000 1.107 1 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 2 A N 3.197 125.906 122.820 -0.185 0.000 2.445 2 A HA 0.194 3.776 4.320 -1.231 0.000 0.242 2 A C -1.660 175.533 177.584 -0.652 0.000 1.075 2 A CA -0.884 50.714 52.037 -0.732 0.000 0.777 2 A CB -0.971 17.618 19.000 -0.686 0.000 1.013 2 A HN 0.020 8.117 8.150 -0.089 0.000 0.493 3 P HA 0.092 4.333 4.420 -0.299 0.000 0.276 3 P C -0.369 176.715 177.300 -0.360 0.000 1.261 3 P CA -0.931 61.906 63.100 -0.438 0.000 0.800 3 P CB 0.882 32.376 31.700 -0.343 0.000 1.066 4 A N 0.743 123.432 122.820 -0.218 0.000 1.940 4 A HA -0.218 4.007 4.320 -0.159 0.000 0.219 4 A C 0.186 177.674 177.584 -0.161 0.000 1.176 4 A CA 2.282 54.222 52.037 -0.161 0.000 0.631 4 A CB -0.670 18.267 19.000 -0.105 0.000 0.814 4 A HN 0.316 8.359 8.150 -0.178 0.000 0.446 5 N N -3.570 115.034 118.700 -0.159 0.000 2.346 5 N HA 0.010 4.682 4.740 -0.113 0.000 0.225 5 N C -1.327 174.074 175.510 -0.182 0.000 1.144 5 N CA -1.163 51.808 53.050 -0.132 0.000 0.837 5 N CB -1.176 37.265 38.487 -0.077 0.000 1.069 5 N HN -0.081 8.185 8.380 -0.161 0.016 0.487 6 A N 0.118 122.753 122.820 -0.308 0.000 2.540 6 A HA -0.066 4.250 4.320 -0.290 -0.171 0.239 6 A C 0.218 177.671 177.584 -0.219 0.000 1.061 6 A CA 0.376 52.187 52.037 -0.378 0.000 0.758 6 A CB 0.476 19.012 19.000 -0.774 0.000 0.991 6 A HN -0.164 7.601 8.150 -0.343 0.178 0.502 7 V N 3.554 123.334 119.914 -0.224 0.000 2.450 7 V HA -0.214 3.599 4.120 -0.511 0.000 0.281 7 V C -0.242 175.665 176.094 -0.312 0.000 1.019 7 V CA 1.076 63.040 62.300 -0.559 0.000 1.062 7 V CB -0.699 30.323 31.823 -1.336 0.000 0.979 7 V HN 0.488 8.557 8.190 -0.040 0.097 0.477 8 A N 8.409 131.119 122.820 -0.183 0.000 2.407 8 A HA 0.146 4.522 4.320 0.095 0.000 0.248 8 A C 0.705 178.358 177.584 0.114 0.000 1.082 8 A CA -0.392 51.653 52.037 0.013 0.000 0.785 8 A CB 0.995 19.996 19.000 0.002 0.000 1.020 8 A HN 0.295 8.321 8.150 -0.207 0.000 0.489 9 A N 1.332 124.319 122.820 0.277 0.000 2.032 9 A HA -0.346 4.285 4.320 0.519 0.000 0.221 9 A C -0.550 177.155 177.584 0.201 0.000 1.165 9 A CA 2.804 55.030 52.037 0.315 0.000 0.645 9 A CB -0.226 18.908 19.000 0.223 0.000 0.807 9 A HN 0.803 9.104 8.150 0.251 0.000 0.453 10 D N -5.948 114.528 120.400 0.127 0.000 2.339 10 D HA -0.047 4.652 4.640 0.098 0.000 0.217 10 D C -0.815 175.532 176.300 0.079 0.000 1.050 10 D CA -0.536 53.520 54.000 0.092 0.000 0.856 10 D CB 0.420 41.260 40.800 0.066 0.000 0.922 10 D HN -0.393 7.985 8.370 0.110 0.058 0.518 11 D N 0.804 121.248 120.400 0.074 0.000 2.455 11 D HA -0.119 4.553 4.640 0.054 0.000 0.241 11 D C 0.978 177.343 176.300 0.107 0.000 1.138 11 D CA 0.625 54.668 54.000 0.073 0.000 0.877 11 D CB 1.617 42.438 40.800 0.037 0.000 1.187 11 D HN -0.524 7.699 8.370 0.074 0.191 0.451 12 A N 6.457 129.327 122.820 0.084 0.000 1.917 12 A HA -0.326 4.030 4.320 0.059 0.000 0.219 12 A C 1.772 179.395 177.584 0.065 0.000 1.182 12 A CA 3.209 55.285 52.037 0.064 0.000 0.633 12 A CB -0.072 18.951 19.000 0.038 0.000 0.819 12 A HN 0.528 8.720 8.150 0.071 0.000 0.448 13 T N 0.628 115.229 114.554 0.079 0.000 2.812 13 T HA -0.320 3.999 4.350 -0.051 0.000 0.264 13 T C 1.650 176.427 174.700 0.128 0.000 1.042 13 T CA 4.551 66.651 62.100 -0.001 0.000 1.140 13 T CB -0.296 68.445 68.868 -0.212 0.000 0.870 13 T HN 0.198 8.852 8.240 0.139 -0.331 0.445 14 A N 1.793 124.819 122.820 0.343 0.000 1.940 14 A HA -0.260 4.381 4.320 0.536 0.000 0.219 14 A C 2.191 179.938 177.584 0.272 0.000 1.176 14 A CA 3.020 55.291 52.037 0.390 0.000 0.631 14 A CB -1.001 18.149 19.000 0.250 0.000 0.814 14 A HN 0.081 8.730 8.150 0.340 -0.295 0.446 15 I N -1.624 119.055 120.570 0.181 0.000 2.315 15 I HA -0.517 3.743 4.170 0.150 0.000 0.248 15 I C 1.570 177.746 176.117 0.098 0.000 1.117 15 I CA 3.946 65.326 61.300 0.132 0.000 1.404 15 I CB -0.126 37.933 38.000 0.098 0.000 1.071 15 I HN 0.409 8.608 8.210 0.164 0.109 0.419 16 A N -0.113 122.748 122.820 0.068 0.000 1.929 16 A HA -0.157 4.179 4.320 0.027 0.000 0.216 16 A C 1.614 179.215 177.584 0.027 0.000 1.176 16 A CA 2.976 55.029 52.037 0.027 0.000 0.628 16 A CB -0.364 18.625 19.000 -0.018 0.000 0.816 16 A HN -0.496 7.595 8.150 0.069 0.100 0.444 17 L N -5.497 115.758 121.223 0.055 0.000 2.529 17 L HA 0.013 4.338 4.340 -0.026 0.000 0.223 17 L C -0.423 176.496 176.870 0.081 0.000 1.113 17 L CA -0.052 54.810 54.840 0.036 0.000 0.861 17 L CB 0.608 42.698 42.059 0.052 0.000 1.012 17 L HN -0.091 8.087 8.230 0.098 0.111 0.461 18 K N -6.763 113.731 120.400 0.157 0.000 3.096 18 K HA -0.418 4.061 4.320 0.213 -0.032 0.266 18 K C -0.505 176.260 176.600 0.276 0.000 1.043 18 K CA 0.416 56.830 56.287 0.212 0.000 0.758 18 K CB -3.721 28.909 32.500 0.216 0.000 1.260 18 K HN 0.162 8.390 8.250 0.168 0.123 0.481 19 Y N 1.488 121.893 120.300 0.176 0.000 2.597 19 Y HA -0.173 4.700 4.550 0.204 -0.201 0.336 19 Y C -1.237 174.788 175.900 0.209 0.000 1.216 19 Y CA 0.934 59.157 58.100 0.205 0.000 1.463 19 Y CB 0.626 39.223 38.460 0.229 0.000 1.303 19 Y HN -0.075 8.352 8.280 0.425 0.108 0.576 20 N N 5.853 124.247 118.700 -0.509 0.000 2.369 20 N HA 0.237 4.711 4.740 -0.443 0.000 0.287 20 N C 0.197 175.306 175.510 -0.668 0.000 1.067 20 N CA -0.941 51.810 53.050 -0.499 0.000 0.888 20 N CB 2.562 40.993 38.487 -0.094 0.000 1.616 20 N HN 0.550 8.646 8.380 -0.473 0.000 0.482 21 Q N 4.837 124.304 119.800 -0.554 0.000 2.096 21 Q HA -0.366 3.786 4.340 -0.313 0.000 0.208 21 Q C 0.447 176.353 176.000 -0.156 0.000 0.993 21 Q CA 3.448 59.103 55.803 -0.247 0.000 0.862 21 Q CB 0.185 28.932 28.738 0.016 0.000 0.915 21 Q HN 0.674 8.716 8.270 -0.380 0.000 0.416 22 D N -0.893 119.448 120.400 -0.098 0.000 2.600 22 D HA -0.072 4.532 4.640 -0.060 0.000 0.226 22 D C -0.285 175.970 176.300 -0.074 0.000 1.119 22 D CA -1.064 52.897 54.000 -0.066 0.000 1.051 22 D CB -1.070 39.707 40.800 -0.037 0.000 1.106 22 D HN -0.362 8.309 8.370 -0.087 -0.352 0.491 23 A N 4.840 127.628 122.820 -0.053 0.000 1.927 23 A HA -0.372 3.941 4.320 -0.012 0.000 0.220 23 A C 1.683 179.159 177.584 -0.181 0.000 1.185 23 A CA 3.071 55.077 52.037 -0.051 0.000 0.639 23 A CB -0.307 18.745 19.000 0.087 0.000 0.820 23 A HN 0.026 8.084 8.150 -0.050 0.062 0.451 24 T N -1.686 112.793 114.554 -0.125 0.000 2.665 24 T HA -0.341 3.890 4.350 -0.199 0.000 0.268 24 T C 1.134 175.743 174.700 -0.151 0.000 1.035 24 T CA 2.977 64.990 62.100 -0.146 0.000 1.151 24 T CB -0.514 68.303 68.868 -0.086 0.000 0.862 24 T HN -0.215 8.006 8.240 -0.067 -0.021 0.438 25 K N 1.015 121.351 120.400 -0.108 0.000 3.129 25 K HA 0.161 4.424 4.320 -0.096 0.000 0.241 25 K C -1.145 175.408 176.600 -0.079 0.000 1.239 25 K CA -0.820 55.415 56.287 -0.086 0.000 1.239 25 K CB -0.620 31.851 32.500 -0.049 0.000 1.347 25 K HN -0.039 8.465 8.250 -0.086 -0.305 0.435 26 S N -0.860 114.758 115.700 -0.136 0.000 2.759 26 S HA 0.170 4.638 4.470 -0.003 0.000 0.310 26 S C 0.546 175.025 174.600 -0.202 0.000 1.123 26 S CA -1.855 56.287 58.200 -0.096 0.000 0.959 26 S CB 1.620 64.815 63.200 -0.008 0.000 1.172 26 S HN -0.528 7.561 8.310 -0.209 0.096 0.539 27 E N 2.811 122.958 120.200 -0.087 0.000 2.357 27 E HA -0.083 4.209 4.350 -0.096 0.000 0.194 27 E C 0.679 177.007 176.600 -0.452 0.000 1.177 27 E CA 0.706 57.051 56.400 -0.092 0.000 0.998 27 E CB -1.273 28.538 29.700 0.184 0.000 1.106 27 E HN 0.642 9.097 8.360 0.159 0.000 0.470 28 R N 0.511 120.418 120.500 -0.988 0.000 2.082 28 R HA -0.344 2.802 4.340 -1.990 0.000 0.228 28 R C 1.465 177.419 176.300 -0.577 0.000 1.140 28 R CA 3.831 59.143 56.100 -1.314 0.000 0.920 28 R CB -0.001 29.502 30.300 -1.328 0.000 0.828 28 R HN 0.055 7.727 8.270 -0.787 0.126 0.430 29 V N -0.769 118.896 119.914 -0.416 0.000 2.407 29 V HA -0.317 3.654 4.120 -0.248 0.000 0.248 29 V C 1.179 177.180 176.094 -0.156 0.000 1.055 29 V CA 2.943 65.094 62.300 -0.249 0.000 1.049 29 V CB -0.594 31.105 31.823 -0.206 0.000 0.662 29 V HN 0.046 7.971 8.190 -0.442 0.000 0.455 30 A N -0.150 122.585 122.820 -0.142 0.000 1.908 30 A HA -0.274 4.015 4.320 -0.052 0.000 0.218 30 A C 0.716 178.291 177.584 -0.016 0.000 1.181 30 A CA 2.038 54.037 52.037 -0.063 0.000 0.627 30 A CB -0.283 18.691 19.000 -0.043 0.000 0.818 30 A HN 0.019 8.042 8.150 -0.193 0.012 0.445 31 A N -3.004 119.820 122.820 0.007 0.000 1.970 31 A HA -0.076 4.306 4.320 0.103 0.000 0.216 31 A C 0.030 177.659 177.584 0.074 0.000 1.170 31 A CA 0.292 52.391 52.037 0.104 0.000 0.645 31 A CB 0.452 19.622 19.000 0.284 0.000 0.816 31 A HN -0.280 7.641 8.150 -0.061 0.192 0.447 32 A N -1.805 121.017 122.820 0.003 0.000 2.511 32 A HA -0.387 3.935 4.320 -0.081 -0.051 0.297 32 A C -0.623 176.998 177.584 0.063 0.000 1.476 32 A CA 0.761 52.789 52.037 -0.014 0.000 0.757 32 A CB -2.162 16.824 19.000 -0.024 0.000 1.072 32 A HN -0.093 7.840 8.150 -0.067 0.177 0.413 33 R N 0.037 120.627 120.500 0.150 0.000 2.570 33 R HA 0.027 4.489 4.340 0.203 0.000 0.277 33 R C -1.225 175.214 176.300 0.232 0.000 1.039 33 R CA -1.543 54.706 56.100 0.248 0.000 1.065 33 R CB -0.204 30.358 30.300 0.438 0.000 0.964 33 R HN -0.127 8.243 8.270 0.167 0.000 0.428 34 P HA -0.060 4.436 4.420 0.126 0.000 0.274 34 P C -0.024 177.439 177.300 0.271 0.000 1.256 34 P CA -0.043 63.162 63.100 0.175 0.000 0.795 34 P CB 0.828 32.600 31.700 0.120 0.000 1.038 35 G N -1.913 107.013 108.800 0.210 0.000 2.612 35 G HA2 -0.192 3.859 3.960 0.152 0.000 0.200 35 G HA3 -0.192 3.955 3.960 0.311 0.000 0.200 35 G C -1.940 173.099 174.900 0.232 0.000 1.053 35 G CA -0.120 45.121 45.100 0.235 0.000 0.707 35 G HN 0.316 8.690 8.290 0.141 0.000 0.497 36 L N 0.619 121.982 121.223 0.233 0.000 2.506 36 L HA 0.419 4.812 4.340 0.088 0.000 0.257 36 L C -2.892 173.943 176.870 -0.057 0.000 0.964 36 L CA -2.573 52.332 54.840 0.108 0.000 0.836 36 L CB 2.595 44.783 42.059 0.216 0.000 1.384 36 L HN -0.474 7.845 8.230 0.247 0.059 0.410 37 P HA 0.227 4.580 4.420 -0.112 0.000 0.266 37 P C -1.195 175.938 177.300 -0.277 0.000 1.195 37 P CA -1.047 61.967 63.100 -0.143 0.000 0.768 37 P CB -0.338 31.296 31.700 -0.110 0.000 0.838 38 P HA -0.357 3.714 4.420 -0.582 0.000 0.216 38 P C 0.574 177.580 177.300 -0.490 0.000 1.157 38 P CA 2.533 65.360 63.100 -0.454 0.000 0.880 38 P CB 0.190 31.659 31.700 -0.384 0.000 0.791 39 E N -3.818 116.178 120.200 -0.340 0.000 2.065 39 E HA -0.426 3.753 4.350 -0.285 0.000 0.201 39 E C 2.629 179.009 176.600 -0.366 0.000 1.016 39 E CA 3.526 59.754 56.400 -0.287 0.000 0.818 39 E CB -1.036 28.563 29.700 -0.170 0.000 0.749 39 E HN 0.136 8.337 8.360 -0.264 0.000 0.453 40 E N -1.613 118.398 120.200 -0.315 0.000 2.150 40 E HA -0.163 4.118 4.350 -0.114 0.000 0.193 40 E C 0.411 176.669 176.600 -0.571 0.000 0.985 40 E CA 1.238 57.473 56.400 -0.274 0.000 0.814 40 E CB -0.187 29.446 29.700 -0.111 0.000 0.752 40 E HN 0.075 8.294 8.360 -0.235 0.000 0.466 41 Q N -1.837 117.530 119.800 -0.722 0.000 2.263 41 Q HA -0.286 3.811 4.340 -0.695 -0.174 0.289 41 Q C -0.023 175.491 176.000 -0.810 0.000 1.061 41 Q CA 1.275 56.532 55.803 -0.910 0.000 0.927 41 Q CB -0.225 27.714 28.738 -1.331 0.000 1.154 41 Q HN -0.551 7.240 8.270 -0.637 0.096 0.378 42 H N 1.413 120.527 119.070 0.073 0.000 2.960 42 H HA 0.377 5.183 4.556 0.320 -0.058 0.323 42 H C 0.668 176.264 175.328 0.446 0.000 1.326 42 H CA -0.640 55.552 56.048 0.241 0.000 1.124 42 H CB 3.064 32.886 29.762 0.099 0.000 1.853 42 H HN 0.615 9.413 8.280 0.262 -0.361 0.536 43 C N 0.802 120.379 119.300 0.462 0.000 2.391 43 C HA -0.433 4.241 4.460 0.357 0.000 0.276 43 C C 2.211 177.361 174.990 0.266 0.000 1.217 43 C CA 5.120 64.336 59.018 0.330 0.000 1.766 43 C CB -1.765 26.107 27.740 0.221 0.000 2.046 43 C HN 0.805 9.161 8.230 0.392 0.109 0.475 44 A N 0.644 123.601 122.820 0.230 0.000 1.971 44 A HA -0.323 4.055 4.320 0.097 0.000 0.222 44 A C 0.212 177.917 177.584 0.203 0.000 1.182 44 A CA 2.810 54.945 52.037 0.164 0.000 0.649 44 A CB -0.194 18.873 19.000 0.113 0.000 0.818 44 A HN 0.606 8.787 8.150 0.216 0.099 0.458 45 N N -7.369 111.534 118.700 0.338 0.000 2.433 45 N HA 0.103 4.944 4.740 0.169 0.000 0.270 45 N C -1.841 173.830 175.510 0.267 0.000 1.354 45 N CA -1.149 52.090 53.050 0.314 0.000 0.889 45 N CB -0.275 38.439 38.487 0.378 0.000 1.285 45 N HN -0.162 8.349 8.380 0.482 0.159 0.503 46 C N 0.690 120.074 119.300 0.140 0.000 2.539 46 C HA 0.371 4.403 4.460 -0.979 -0.159 0.392 46 C C 0.768 175.566 174.990 -0.320 0.000 1.269 46 C CA 0.160 59.006 59.018 -0.285 0.000 2.250 46 C CB 1.177 28.918 27.740 0.001 0.000 2.584 46 C HN 0.112 8.296 8.230 0.208 0.171 0.589 47 Q N 5.217 124.693 119.800 -0.540 0.000 2.016 47 Q HA -0.200 3.867 4.340 -0.454 0.000 0.200 47 Q C 1.566 177.195 176.000 -0.619 0.000 0.978 47 Q CA 2.611 58.042 55.803 -0.620 0.000 0.833 47 Q CB 0.581 28.791 28.738 -0.881 0.000 0.895 47 Q HN 0.651 8.484 8.270 -0.728 0.000 0.427 48 F N -0.697 119.164 119.950 -0.149 0.000 2.651 48 F HA 0.105 4.592 4.527 -0.068 0.000 0.369 48 F C -1.139 174.646 175.800 -0.025 0.000 1.187 48 F CA -0.756 57.196 58.000 -0.081 0.000 1.335 48 F CB -1.880 37.067 39.000 -0.090 0.000 1.707 48 F HN -0.554 7.505 8.300 -0.402 0.000 0.637 49 M N 0.957 120.569 119.600 0.019 0.000 2.644 49 M HA 0.301 4.849 4.480 0.113 0.000 0.304 49 M C -1.573 174.754 176.300 0.045 0.000 1.215 49 M CA -1.389 53.945 55.300 0.056 0.000 0.871 49 M CB 4.516 37.132 32.600 0.028 0.000 1.740 49 M HN -0.063 8.104 8.290 -0.089 0.069 0.464 50 Q N 0.896 120.736 119.800 0.067 0.000 2.414 50 Q HA 0.296 4.656 4.340 0.034 0.000 0.256 50 Q C -1.680 174.353 176.000 0.055 0.000 0.974 50 Q CA -0.770 55.065 55.803 0.054 0.000 0.723 50 Q CB 2.996 31.773 28.738 0.066 0.000 1.281 50 Q HN 0.742 8.976 8.270 0.087 0.088 0.470 51 A N 6.343 129.187 122.820 0.040 0.000 3.074 51 A HA 0.003 4.352 4.320 0.048 0.000 0.251 51 A C -1.385 176.219 177.584 0.033 0.000 1.695 51 A CA 0.549 52.609 52.037 0.039 0.000 1.343 51 A CB -1.432 17.587 19.000 0.031 0.000 1.078 51 A HN 0.455 8.622 8.150 0.028 0.000 0.644 52 D N -0.251 120.172 120.400 0.038 0.000 3.279 52 D HA 0.001 4.658 4.640 0.028 0.000 0.336 52 D C -1.990 174.334 176.300 0.039 0.000 1.512 52 D CA 0.568 54.587 54.000 0.032 0.000 0.754 52 D CB 1.068 41.883 40.800 0.026 0.000 1.278 52 D HN -0.459 7.844 8.370 0.048 0.096 0.553 53 A N -0.818 122.029 122.820 0.046 0.000 2.342 53 A HA 0.324 4.672 4.320 0.047 0.000 0.323 53 A C -0.897 176.712 177.584 0.041 0.000 1.125 53 A CA -0.934 51.133 52.037 0.049 0.000 0.785 53 A CB 2.278 21.318 19.000 0.066 0.000 1.221 53 A HN -0.449 7.728 8.150 0.046 0.000 0.463 54 A N 3.376 126.216 122.820 0.034 0.000 2.476 54 A HA -0.139 4.195 4.320 0.024 0.000 0.275 54 A C 0.169 177.769 177.584 0.026 0.000 1.133 54 A CA 0.613 52.665 52.037 0.026 0.000 0.797 54 A CB -1.142 17.870 19.000 0.020 0.000 1.081 54 A HN 0.571 8.742 8.150 0.035 0.000 0.510 55 G N 1.614 110.430 108.800 0.026 0.000 2.142 55 G HA2 -0.277 3.696 3.960 0.022 0.000 0.225 55 G HA3 -0.277 3.692 3.960 0.016 0.000 0.225 55 G C -0.264 174.662 174.900 0.043 0.000 1.015 55 G CA -0.637 44.478 45.100 0.025 0.000 0.716 55 G HN -0.033 8.273 8.290 0.027 0.000 0.508 56 A N 1.944 124.797 122.820 0.055 0.000 2.565 56 A HA -0.119 4.262 4.320 0.102 0.000 0.237 56 A C -0.310 177.321 177.584 0.078 0.000 1.053 56 A CA 0.745 52.828 52.037 0.077 0.000 0.755 56 A CB 0.605 19.644 19.000 0.065 0.000 0.980 56 A HN -0.429 7.748 8.150 0.046 0.000 0.506 57 T N 2.374 116.997 114.554 0.114 0.000 2.813 57 T HA 0.078 4.476 4.350 0.079 0.000 0.188 57 T C -0.148 174.609 174.700 0.093 0.000 0.698 57 T CA 0.204 62.370 62.100 0.111 0.000 2.089 57 T CB 1.269 70.238 68.868 0.168 0.000 2.834 57 T HN 0.763 9.095 8.240 0.154 0.000 0.370 58 D N -2.536 117.927 120.400 0.104 0.000 2.760 58 D HA 0.072 4.744 4.640 0.054 0.000 0.285 58 D C 2.195 178.518 176.300 0.038 0.000 1.178 58 D CA 1.586 55.624 54.000 0.062 0.000 1.031 58 D CB 0.652 41.477 40.800 0.042 0.000 1.544 58 D HN -0.171 8.291 8.370 0.152 0.000 0.468 59 E N 1.227 121.454 120.200 0.045 0.000 2.150 59 E HA -0.179 4.086 4.350 -0.142 0.000 0.193 59 E C -0.007 176.436 176.600 -0.261 0.000 0.985 59 E CA 2.308 58.649 56.400 -0.100 0.000 0.814 59 E CB 0.414 30.076 29.700 -0.065 0.000 0.752 59 E HN 0.041 8.461 8.360 0.100 0.000 0.466 60 W N -1.844 119.466 121.300 0.017 0.000 2.361 60 W HA 0.510 5.388 4.660 0.033 -0.199 0.314 60 W C -1.056 175.477 176.519 0.022 0.000 1.041 60 W CA -1.260 56.098 57.345 0.022 0.000 1.241 60 W CB 0.850 30.317 29.460 0.012 0.000 1.279 60 W HN 0.279 8.637 8.180 0.327 0.018 0.436 61 K N 2.171 122.683 120.400 0.186 0.000 2.349 61 K HA 0.423 4.818 4.320 0.125 0.000 0.243 61 K C -0.825 175.859 176.600 0.139 0.000 1.058 61 K CA -2.555 53.809 56.287 0.129 0.000 0.871 61 K CB 4.169 36.716 32.500 0.078 0.000 1.337 61 K HN 0.624 8.971 8.250 0.161 0.000 0.469 62 G N -2.663 106.204 108.800 0.113 0.000 2.476 62 G HA2 0.350 4.386 3.960 0.126 0.000 0.286 62 G HA3 0.350 4.403 3.960 0.104 -0.030 0.286 62 G C -1.816 173.167 174.900 0.139 0.000 1.177 62 G CA -1.362 43.809 45.100 0.120 0.000 0.870 62 G HN -0.047 8.299 8.290 0.094 0.000 0.528 63 C N 1.892 121.303 119.300 0.185 0.000 2.397 63 C HA 0.328 4.908 4.460 0.200 0.000 0.343 63 C C -0.268 174.837 174.990 0.191 0.000 1.188 63 C CA -1.311 57.845 59.018 0.231 0.000 1.992 63 C CB 2.297 30.274 27.740 0.396 0.000 2.358 63 C HN -0.129 8.217 8.230 0.194 0.000 0.518 64 Q N 3.082 122.987 119.800 0.175 0.000 2.079 64 Q HA -0.160 4.248 4.340 0.113 0.000 0.200 64 Q C 1.395 177.458 176.000 0.106 0.000 0.974 64 Q CA 2.371 58.262 55.803 0.146 0.000 0.840 64 Q CB 0.097 28.953 28.738 0.197 0.000 0.898 64 Q HN 0.339 8.654 8.270 0.199 0.074 0.430 65 L N -2.489 118.778 121.223 0.074 0.000 2.291 65 L HA -0.190 4.080 4.340 -0.117 0.000 0.214 65 L C 0.236 177.005 176.870 -0.169 0.000 1.120 65 L CA 1.461 56.234 54.840 -0.112 0.000 0.799 65 L CB 0.460 42.368 42.059 -0.251 0.000 0.925 65 L HN -0.760 7.552 8.230 0.138 0.000 0.446 66 F N -2.992 116.966 119.950 0.013 0.000 2.371 66 F HA 0.447 4.965 4.527 -0.015 0.000 0.343 66 F C -1.694 174.115 175.800 0.016 0.000 1.150 66 F CA -3.548 54.452 58.000 -0.000 0.000 1.220 66 F CB -0.219 38.771 39.000 -0.016 0.000 1.475 66 F HN -0.585 7.732 8.300 0.287 0.155 0.521 67 P HA 0.061 4.545 4.420 0.108 0.000 0.272 67 P C 1.445 178.809 177.300 0.106 0.000 1.230 67 P CA -0.075 63.091 63.100 0.110 0.000 0.788 67 P CB 0.541 32.281 31.700 0.066 0.000 0.949 68 G N 2.194 111.038 108.800 0.073 0.000 3.078 68 G HA2 -0.521 3.462 3.960 0.038 0.000 0.227 68 G HA3 -0.521 3.468 3.960 0.047 0.000 0.227 68 G C -0.559 174.366 174.900 0.042 0.000 1.306 68 G CA 0.643 45.773 45.100 0.051 0.000 0.841 68 G HN 0.494 8.824 8.290 0.067 0.000 0.530 69 K N 0.992 121.425 120.400 0.054 0.000 2.140 69 K HA 0.073 4.460 4.320 -0.026 -0.082 0.237 69 K C -1.129 175.478 176.600 0.013 0.000 1.045 69 K CA -0.352 55.933 56.287 -0.004 0.000 0.896 69 K CB 1.569 34.030 32.500 -0.065 0.000 1.122 69 K HN -0.183 8.025 8.250 0.101 0.103 0.503 70 L N -1.889 119.331 121.223 -0.005 0.000 2.409 70 L HA 0.660 5.215 4.340 0.132 -0.136 0.272 70 L C -1.231 175.783 176.870 0.241 0.000 0.980 70 L CA -1.414 53.505 54.840 0.133 0.000 0.826 70 L CB 3.382 45.550 42.059 0.182 0.000 1.268 70 L HN 0.466 8.564 8.230 -0.067 0.092 0.407 71 I N -2.185 118.517 120.570 0.220 0.000 2.577 71 I HA 0.360 4.724 4.170 0.324 0.000 0.300 71 I C -1.523 174.639 176.117 0.074 0.000 0.990 71 I CA -3.233 58.212 61.300 0.243 0.000 1.283 71 I CB 1.389 39.514 38.000 0.208 0.000 1.411 71 I HN 0.964 9.189 8.210 0.187 0.097 0.515 72 N N 3.335 121.774 118.700 -0.436 0.000 2.475 72 N HA -0.020 3.979 4.740 -1.503 -0.161 0.267 72 N C 2.039 177.310 175.510 -0.399 0.000 1.169 72 N CA 0.406 52.830 53.050 -1.044 0.000 0.947 72 N CB 1.491 39.195 38.487 -1.305 0.000 1.061 72 N HN -0.238 8.083 8.380 -0.098 0.000 0.466 73 V N 3.485 123.200 119.914 -0.332 0.000 2.392 73 V HA -0.356 3.741 4.120 -0.039 0.000 0.249 73 V C 0.821 176.826 176.094 -0.148 0.000 1.059 73 V CA 4.161 66.375 62.300 -0.145 0.000 1.051 73 V CB -0.833 30.918 31.823 -0.119 0.000 0.658 73 V HN 1.012 8.934 8.190 -0.448 0.000 0.455 74 N N -0.092 118.437 118.700 -0.285 0.000 2.383 74 N HA -0.027 4.297 4.740 -0.693 0.000 0.192 74 N C -0.335 175.095 175.510 -0.133 0.000 1.141 74 N CA 0.341 53.160 53.050 -0.386 0.000 0.851 74 N CB 0.506 38.755 38.487 -0.396 0.000 0.976 74 N HN -0.246 8.130 8.380 -0.352 -0.206 0.465 75 G N -2.220 106.527 108.800 -0.088 0.000 2.531 75 G HA2 0.455 4.629 3.960 -0.042 0.000 0.313 75 G HA3 0.455 4.309 3.960 -0.203 -0.016 0.313 75 G C -3.076 171.925 174.900 0.168 0.000 1.238 75 G CA -1.061 44.008 45.100 -0.052 0.000 0.994 75 G HN -0.260 7.760 8.290 -0.113 0.202 0.493 76 W N -1.625 119.597 121.300 -0.132 0.000 3.167 76 W HA 0.405 5.143 4.660 0.130 0.000 0.324 76 W C -2.970 173.561 176.519 0.021 0.000 1.230 76 W CA -0.559 56.788 57.345 0.002 0.000 1.184 76 W CB 3.729 33.146 29.460 -0.071 0.000 1.414 76 W HN 0.416 8.598 8.180 0.005 0.000 0.551 77 C N -0.148 118.934 119.300 -0.364 0.000 2.889 77 C HA 0.721 5.291 4.460 -0.169 -0.212 0.307 77 C C -0.212 173.869 174.990 -1.515 0.000 1.251 77 C CA -2.663 56.051 59.018 -0.507 0.000 1.593 77 C CB 3.685 31.435 27.740 0.017 0.000 2.104 77 C HN 0.032 7.784 8.230 -0.796 0.000 0.476 78 A N 1.790 124.001 122.820 -1.015 0.000 1.917 78 A HA -0.254 3.541 4.320 -0.875 0.000 0.219 78 A C 1.034 178.401 177.584 -0.362 0.000 1.182 78 A CA 2.454 54.097 52.037 -0.657 0.000 0.633 78 A CB 0.061 18.990 19.000 -0.118 0.000 0.819 78 A HN 0.672 8.551 8.150 -0.451 0.000 0.448 79 S N -0.759 114.779 115.700 -0.270 0.000 3.864 79 S HA -0.131 4.269 4.470 -0.117 0.000 0.202 79 S C -0.939 173.628 174.600 -0.056 0.000 1.402 79 S CA -0.476 57.626 58.200 -0.164 0.000 1.072 79 S CB -1.559 61.497 63.200 -0.239 0.000 1.383 79 S HN -0.154 7.982 8.310 -0.272 0.011 0.458 80 W N 3.615 124.785 121.300 -0.215 0.000 2.423 80 W HA -0.024 4.567 4.660 -0.116 0.000 0.300 80 W C -1.360 175.228 176.519 0.115 0.000 1.005 80 W CA 2.347 59.623 57.345 -0.116 0.000 1.314 80 W CB 1.598 30.928 29.460 -0.216 0.000 1.253 80 W HN -0.006 8.098 8.180 0.017 0.086 0.470 81 T N -2.080 112.157 114.554 -0.530 0.000 0.549 81 T HA -0.393 3.668 4.350 -0.482 0.000 0.773 81 T C -1.108 172.575 174.700 -1.695 0.000 0.992 81 T CA 0.997 62.613 62.100 -0.807 0.000 4.072 81 T CB -0.452 68.263 68.868 -0.254 0.000 2.300 81 T HN -0.384 8.008 8.240 0.254 0.000 0.397 82 L N 3.436 123.743 121.223 -1.528 0.000 2.492 82 L HA -0.050 3.954 4.340 -0.869 -0.186 0.280 82 L C 0.976 177.559 176.870 -0.479 0.000 1.240 82 L CA 0.704 55.067 54.840 -0.796 0.000 0.831 82 L CB 1.063 43.044 42.059 -0.130 0.000 1.100 82 L HN 0.674 8.251 8.230 -1.088 0.000 0.505 83 K N 3.575 123.813 120.400 -0.270 0.000 2.472 83 K HA -0.219 3.944 4.320 -0.262 0.000 0.280 83 K C -0.861 175.645 176.600 -0.156 0.000 1.028 83 K CA 1.166 57.337 56.287 -0.194 0.000 1.045 83 K CB 0.556 33.004 32.500 -0.086 0.000 0.902 83 K HN -0.147 8.012 8.250 -0.152 0.000 0.478 84 A N 7.710 130.424 122.820 -0.176 0.000 2.969 84 A HA 0.211 4.472 4.320 -0.098 0.000 0.328 84 A C -0.935 176.590 177.584 -0.099 0.000 1.355 84 A CA -0.662 51.297 52.037 -0.129 0.000 1.018 84 A CB -1.126 17.784 19.000 -0.150 0.000 1.159 84 A HN 0.383 8.400 8.150 -0.222 0.000 0.505 85 G N 0.000 108.758 108.800 -0.070 0.000 5.446 85 G HA2 0.000 nan 3.960 nan 0.000 0.244 85 G HA3 0.000 3.924 3.960 -0.060 0.000 0.244 85 G CA 0.000 45.069 45.100 -0.052 0.000 0.502 85 G HN 0.000 8.253 8.290 -0.062 0.000 0.925