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 2gcf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAQTINLQLE GMRCAACASS IERAIAKVPG VQSCQVNFAL EQAVVSYHGE DATA SEQUENCE TTPQILTDAV ERAGYHARVL KQQ 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 M HA 0.000 4.512 4.480 0.053 0.000 0.000 1 M C 0.000 176.353 176.300 0.089 0.000 0.000 1 M CA 0.000 55.338 55.300 0.063 0.000 0.000 1 M CB 0.000 32.622 32.600 0.037 0.000 0.000 2 A N 0.932 123.792 122.820 0.067 0.000 2.500 2 A HA -0.074 4.382 4.320 0.093 -0.080 0.285 2 A C -0.632 176.999 177.584 0.079 0.000 1.183 2 A CA 0.553 52.635 52.037 0.074 0.000 0.851 2 A CB -1.182 17.847 19.000 0.048 0.000 1.091 2 A HN 0.134 8.313 8.150 0.049 0.000 0.521 3 Q N 2.988 122.863 119.800 0.125 0.000 3.025 3 Q HA 0.092 4.468 4.340 0.060 0.000 0.216 3 Q C -1.836 174.266 176.000 0.171 0.000 0.828 3 Q CA -0.528 55.333 55.803 0.097 0.000 0.806 3 Q CB 1.346 30.098 28.738 0.022 0.000 1.423 3 Q HN 0.153 8.533 8.270 0.183 0.000 0.455 4 T N 4.566 119.197 114.554 0.129 0.000 2.743 4 T HA 0.042 4.681 4.350 0.238 -0.147 0.293 4 T C -0.059 174.722 174.700 0.134 0.000 0.945 4 T CA -1.147 61.043 62.100 0.150 0.000 1.030 4 T CB 0.226 69.144 68.868 0.084 0.000 0.912 4 T HN -0.066 8.225 8.240 0.085 0.000 0.483 5 I N 9.352 130.050 120.570 0.212 0.000 2.416 5 I HA 0.052 4.288 4.170 0.111 0.000 0.288 5 I C -1.547 174.635 176.117 0.109 0.000 1.051 5 I CA -1.758 59.646 61.300 0.174 0.000 1.375 5 I CB -0.260 37.916 38.000 0.293 0.000 1.407 5 I HN 0.783 9.081 8.210 0.316 0.101 0.516 6 N N 6.244 124.986 118.700 0.069 0.000 2.372 6 N HA 0.810 5.767 4.740 0.034 -0.196 0.285 6 N C -1.041 174.494 175.510 0.042 0.000 1.008 6 N CA -1.134 51.942 53.050 0.042 0.000 0.880 6 N CB 2.334 40.838 38.487 0.028 0.000 1.239 6 N HN 0.185 8.603 8.380 0.063 0.000 0.484 7 L N -3.156 118.089 121.223 0.038 0.000 2.720 7 L HA 0.633 4.994 4.340 0.034 0.000 0.261 7 L C -2.458 174.431 176.870 0.032 0.000 1.046 7 L CA -0.852 54.012 54.840 0.040 0.000 0.886 7 L CB 3.385 45.479 42.059 0.057 0.000 1.493 7 L HN 0.707 8.955 8.230 0.031 0.000 0.407 8 Q N -1.345 118.474 119.800 0.032 0.000 2.235 8 Q HA 0.639 5.179 4.340 0.023 -0.186 0.256 8 Q C -1.715 174.306 176.000 0.035 0.000 0.951 8 Q CA -1.263 54.557 55.803 0.028 0.000 0.890 8 Q CB 3.476 32.228 28.738 0.023 0.000 1.279 8 Q HN 0.536 8.827 8.270 0.035 0.000 0.444 9 L N 3.605 124.843 121.223 0.025 0.000 2.353 9 L HA 0.590 5.109 4.340 0.059 -0.144 0.270 9 L C -2.126 174.739 176.870 -0.007 0.000 1.003 9 L CA -1.014 53.843 54.840 0.028 0.000 0.862 9 L CB 2.149 44.217 42.059 0.015 0.000 1.221 9 L HN 0.539 8.778 8.230 0.016 0.000 0.430 10 E N 6.287 126.516 120.200 0.048 0.000 2.231 10 E HA 0.220 4.571 4.350 0.003 0.000 0.277 10 E C 0.471 177.097 176.600 0.043 0.000 0.999 10 E CA -1.332 55.096 56.400 0.047 0.000 0.827 10 E CB 2.537 32.305 29.700 0.114 0.000 1.101 10 E HN 0.662 8.982 8.360 0.105 0.102 0.393 11 G N 4.518 113.313 108.800 -0.008 0.000 2.267 11 G HA2 -0.384 3.595 3.960 0.032 0.000 0.257 11 G HA3 -0.384 3.682 3.960 0.177 0.000 0.257 11 G C -0.248 174.515 174.900 -0.228 0.000 0.998 11 G CA 0.453 45.566 45.100 0.022 0.000 0.620 11 G HN 0.660 8.940 8.290 -0.017 0.000 0.529 12 M N -0.764 118.414 119.600 -0.704 0.000 2.240 12 M HA -0.317 2.621 4.480 -2.571 0.000 0.346 12 M C -0.787 175.341 176.300 -0.287 0.000 1.236 12 M CA 1.354 56.034 55.300 -1.032 0.000 0.986 12 M CB -1.017 31.253 32.600 -0.550 0.000 1.786 12 M HN -0.629 7.254 8.290 -0.492 0.112 0.457 13 R N 2.785 123.269 120.500 -0.027 0.000 2.243 13 R HA 0.124 4.409 4.340 -0.090 0.000 0.144 13 R C -0.305 176.054 176.300 0.098 0.000 0.877 13 R CA 0.275 56.393 56.100 0.029 0.000 2.070 13 R CB 2.000 32.324 30.300 0.039 0.000 1.527 13 R HN 0.199 8.512 8.270 0.071 0.000 0.483 14 C N -1.871 117.658 119.300 0.382 0.000 3.284 14 C HA 0.157 4.748 4.460 0.219 0.000 0.348 14 C C -1.755 173.521 174.990 0.476 0.000 1.448 14 C CA -0.874 58.348 59.018 0.340 0.000 1.223 14 C CB 2.788 30.632 27.740 0.174 0.000 1.588 14 C HN -0.032 8.550 8.230 0.587 0.000 0.451 15 A N 0.241 123.245 122.820 0.306 0.000 6.507 15 A HA -0.325 4.088 4.320 0.155 0.000 0.242 15 A C 0.162 177.867 177.584 0.201 0.000 2.201 15 A CA 0.779 52.938 52.037 0.204 0.000 0.699 15 A CB -0.824 18.253 19.000 0.127 0.000 0.971 15 A HN 0.185 8.471 8.150 0.227 0.000 0.369 16 A N -1.864 121.009 122.820 0.088 0.000 2.216 16 A HA -0.074 4.268 4.320 0.037 0.000 0.214 16 A C 1.825 179.377 177.584 -0.054 0.000 1.160 16 A CA 1.966 54.017 52.037 0.023 0.000 0.725 16 A CB -0.515 18.491 19.000 0.010 0.000 0.784 16 A HN 0.419 8.610 8.150 0.068 0.000 0.472 17 C N -3.770 115.508 119.300 -0.037 0.000 2.400 17 C HA -0.414 3.979 4.460 -0.111 0.000 0.291 17 C C 0.521 175.456 174.990 -0.092 0.000 1.372 17 C CA 2.835 61.805 59.018 -0.080 0.000 1.800 17 C CB -0.909 26.753 27.740 -0.130 0.000 1.869 17 C HN 0.347 8.527 8.230 0.026 0.066 0.533 18 A N -1.358 121.242 122.820 -0.366 0.000 1.824 18 A HA -0.153 3.970 4.320 -0.329 0.000 0.215 18 A C 1.855 179.278 177.584 -0.268 0.000 1.244 18 A CA 2.407 54.123 52.037 -0.535 0.000 0.604 18 A CB -0.037 18.091 19.000 -1.453 0.000 0.900 18 A HN -0.309 7.500 8.150 -0.464 0.064 0.455 19 S N -0.800 114.760 115.700 -0.232 0.000 2.474 19 S HA -0.288 4.273 4.470 -0.115 -0.159 0.235 19 S C 2.011 176.558 174.600 -0.087 0.000 0.997 19 S CA 1.873 60.000 58.200 -0.122 0.000 0.949 19 S CB -0.702 62.451 63.200 -0.079 0.000 0.766 19 S HN 0.068 8.200 8.310 -0.296 0.000 0.517 20 S N 2.401 118.049 115.700 -0.087 0.000 2.469 20 S HA -0.263 4.177 4.470 -0.050 0.000 0.238 20 S C 1.926 176.492 174.600 -0.057 0.000 0.998 20 S CA 2.877 61.039 58.200 -0.063 0.000 0.957 20 S CB -0.518 62.645 63.200 -0.061 0.000 0.764 20 S HN -0.412 7.797 8.310 -0.110 0.035 0.514 21 I N 2.326 122.859 120.570 -0.062 0.000 2.110 21 I HA -0.438 3.715 4.170 -0.028 0.000 0.236 21 I C 1.667 177.750 176.117 -0.057 0.000 1.068 21 I CA 4.318 65.591 61.300 -0.045 0.000 1.333 21 I CB 0.045 38.024 38.000 -0.035 0.000 1.054 21 I HN 0.169 8.170 8.210 -0.081 0.160 0.402 22 E N -0.350 119.803 120.200 -0.078 0.000 2.070 22 E HA -0.433 3.847 4.350 -0.117 0.000 0.197 22 E C 2.604 179.166 176.600 -0.063 0.000 1.004 22 E CA 3.413 59.760 56.400 -0.088 0.000 0.805 22 E CB -0.456 29.193 29.700 -0.085 0.000 0.744 22 E HN -0.209 8.100 8.360 -0.084 0.000 0.451 23 R N -2.068 118.402 120.500 -0.050 0.000 2.189 23 R HA -0.211 4.108 4.340 -0.035 0.000 0.223 23 R C 0.556 176.839 176.300 -0.029 0.000 1.092 23 R CA 1.894 57.972 56.100 -0.037 0.000 0.989 23 R CB -0.371 29.910 30.300 -0.033 0.000 0.876 23 R HN 0.148 8.385 8.270 -0.055 0.000 0.457 24 A N -2.232 120.572 122.820 -0.028 0.000 1.903 24 A HA -0.039 4.272 4.320 -0.015 0.000 0.213 24 A C 2.198 179.778 177.584 -0.007 0.000 1.185 24 A CA 2.124 54.151 52.037 -0.016 0.000 0.628 24 A CB 0.201 19.193 19.000 -0.014 0.000 0.830 24 A HN -0.480 7.486 8.150 -0.035 0.163 0.446 25 I N -0.452 120.112 120.570 -0.010 0.000 2.454 25 I HA -0.508 3.692 4.170 0.049 0.000 0.254 25 I C 1.701 177.815 176.117 -0.005 0.000 1.156 25 I CA 3.483 64.788 61.300 0.009 0.000 1.433 25 I CB -0.336 37.642 38.000 -0.036 0.000 1.082 25 I HN 0.425 8.620 8.210 -0.026 0.000 0.432 26 A N -1.260 121.546 122.820 -0.024 0.000 2.194 26 A HA -0.258 4.047 4.320 -0.024 0.000 0.220 26 A C 0.689 178.268 177.584 -0.009 0.000 1.162 26 A CA 2.310 54.335 52.037 -0.021 0.000 0.674 26 A CB -0.556 18.429 19.000 -0.025 0.000 0.789 26 A HN -0.045 8.072 8.150 -0.034 0.012 0.470 27 K N -3.844 116.554 120.400 -0.004 0.000 2.361 27 K HA 0.093 4.411 4.320 -0.003 0.000 0.194 27 K C 0.358 176.960 176.600 0.003 0.000 1.032 27 K CA -0.492 55.794 56.287 -0.001 0.000 1.048 27 K CB 0.337 32.836 32.500 -0.002 0.000 0.842 27 K HN -0.476 7.604 8.250 -0.003 0.169 0.526 28 V N 2.417 122.337 119.914 0.010 0.000 2.521 28 V HA 0.008 4.129 4.120 0.001 0.000 0.286 28 V C 0.006 176.103 176.094 0.003 0.000 1.034 28 V CA -1.199 61.106 62.300 0.009 0.000 1.045 28 V CB 0.170 32.013 31.823 0.032 0.000 0.974 28 V HN 0.008 8.028 8.190 0.015 0.179 0.480 29 P HA -0.060 4.361 4.420 0.002 0.000 0.222 29 P C -0.070 177.233 177.300 0.005 0.000 1.147 29 P CA 1.391 64.492 63.100 0.001 0.000 0.790 29 P CB 0.050 31.750 31.700 -0.000 0.000 0.780 30 G N -1.948 106.852 108.800 0.000 0.000 3.042 30 G HA2 -0.049 3.926 3.960 0.024 0.000 0.212 30 G HA3 -0.049 3.937 3.960 0.001 -0.025 0.212 30 G C -0.426 174.486 174.900 0.021 0.000 1.166 30 G CA -0.720 44.387 45.100 0.011 0.000 0.767 30 G HN 0.120 8.377 8.290 -0.013 0.025 0.546 31 V N 1.261 121.187 119.914 0.020 0.000 2.540 31 V HA -0.289 4.029 4.120 0.032 -0.179 0.297 31 V C -0.630 175.470 176.094 0.010 0.000 1.024 31 V CA 1.619 63.929 62.300 0.017 0.000 1.105 31 V CB 0.433 32.256 31.823 0.000 0.000 0.938 31 V HN -0.526 7.502 8.190 0.013 0.170 0.482 32 Q N 6.105 125.911 119.800 0.010 0.000 2.143 32 Q HA 0.296 4.638 4.340 0.005 0.000 0.242 32 Q C -0.049 175.948 176.000 -0.005 0.000 0.790 32 Q CA -0.181 55.628 55.803 0.009 0.000 0.954 32 Q CB 1.634 30.388 28.738 0.027 0.000 1.155 32 Q HN 0.964 9.242 8.270 0.014 0.000 0.474 33 S N -0.495 115.191 115.700 -0.024 0.000 2.583 33 S HA 0.130 4.577 4.470 -0.037 0.000 0.294 33 S C -2.478 172.071 174.600 -0.085 0.000 1.121 33 S CA 0.900 59.076 58.200 -0.040 0.000 0.910 33 S CB 2.418 65.605 63.200 -0.022 0.000 1.102 33 S HN -0.620 7.670 8.310 -0.033 0.000 0.451 34 C N 3.684 122.927 119.300 -0.095 0.000 2.455 34 C HA 0.578 5.059 4.460 -0.185 -0.131 0.320 34 C C -1.312 173.625 174.990 -0.089 0.000 1.226 34 C CA -1.789 57.149 59.018 -0.133 0.000 1.569 34 C CB 3.306 30.961 27.740 -0.141 0.000 2.200 34 C HN 0.593 8.781 8.230 -0.070 0.000 0.491 35 Q N 3.974 123.722 119.800 -0.088 0.000 2.295 35 Q HA 0.606 5.059 4.340 -0.051 -0.144 0.268 35 Q C -1.984 173.983 176.000 -0.055 0.000 1.010 35 Q CA -0.133 55.636 55.803 -0.057 0.000 0.856 35 Q CB 4.315 33.032 28.738 -0.035 0.000 1.349 35 Q HN 0.884 9.087 8.270 -0.113 0.000 0.412 36 V N 2.699 122.588 119.914 -0.043 0.000 2.680 36 V HA 0.617 4.868 4.120 -0.025 -0.146 0.309 36 V C -1.900 174.202 176.094 0.012 0.000 1.052 36 V CA -2.707 59.576 62.300 -0.028 0.000 0.908 36 V CB 3.779 35.566 31.823 -0.060 0.000 1.001 36 V HN 0.349 8.742 8.190 -0.043 -0.228 0.431 37 N N 8.799 127.522 118.700 0.039 0.000 2.707 37 N HA 0.158 4.944 4.740 0.076 0.000 0.235 37 N C -0.591 175.008 175.510 0.149 0.000 1.028 37 N CA -1.584 51.511 53.050 0.074 0.000 0.906 37 N CB -0.086 38.426 38.487 0.042 0.000 1.131 37 N HN 0.505 8.902 8.380 0.028 0.000 0.509 38 F N 8.382 128.320 119.950 -0.021 0.000 2.818 38 F HA -0.005 4.496 4.527 -0.043 0.000 0.303 38 F C -1.434 174.348 175.800 -0.029 0.000 1.250 38 F CA -1.841 56.142 58.000 -0.027 0.000 1.409 38 F CB -1.729 37.265 39.000 -0.010 0.000 1.183 38 F HN 0.669 9.125 8.300 0.260 0.000 0.534 39 A N -0.712 122.140 122.820 0.053 0.000 1.998 39 A HA 0.009 4.265 4.320 -0.106 0.000 0.180 39 A C -1.324 176.250 177.584 -0.015 0.000 1.858 39 A CA 0.725 52.740 52.037 -0.035 0.000 1.403 39 A CB 1.732 20.715 19.000 -0.028 0.000 1.550 39 A HN 0.311 8.495 8.150 0.099 0.024 0.385 40 L N -1.477 119.754 121.223 0.014 0.000 3.122 40 L HA 0.305 4.644 4.340 -0.003 0.000 0.274 40 L C -0.349 176.531 176.870 0.017 0.000 1.222 40 L CA 0.019 54.864 54.840 0.008 0.000 1.028 40 L CB 1.002 43.066 42.059 0.007 0.000 1.386 40 L HN -0.464 8.084 8.230 0.033 -0.299 0.578 41 E N -4.261 115.958 120.200 0.032 0.000 3.975 41 E HA -0.421 3.955 4.350 0.043 0.000 0.342 41 E C -1.034 175.580 176.600 0.024 0.000 0.677 41 E CA 1.759 58.176 56.400 0.028 0.000 1.238 41 E CB -1.423 28.282 29.700 0.007 0.000 1.665 41 E HN -0.222 8.167 8.360 0.049 0.000 0.429 42 Q N -2.539 117.275 119.800 0.023 0.000 2.354 42 Q HA 0.383 4.917 4.340 0.017 -0.183 0.244 42 Q C -1.314 174.691 176.000 0.010 0.000 0.969 42 Q CA -0.309 55.504 55.803 0.016 0.000 0.885 42 Q CB 1.739 30.485 28.738 0.013 0.000 1.241 42 Q HN -0.488 7.712 8.270 0.025 0.085 0.461 43 A N 1.119 123.941 122.820 0.002 0.000 2.356 43 A HA 0.855 5.309 4.320 -0.028 -0.151 0.323 43 A C -2.840 174.731 177.584 -0.022 0.000 1.119 43 A CA -2.066 49.958 52.037 -0.022 0.000 0.790 43 A CB 3.960 22.937 19.000 -0.039 0.000 1.273 43 A HN 1.038 9.088 8.150 0.011 0.106 0.452 44 V N 1.119 121.006 119.914 -0.045 0.000 2.531 44 V HA 1.054 5.370 4.120 -0.016 -0.206 0.301 44 V C -2.486 173.544 176.094 -0.106 0.000 1.034 44 V CA -2.735 59.539 62.300 -0.042 0.000 0.865 44 V CB 3.486 35.298 31.823 -0.017 0.000 0.995 44 V HN 0.854 8.899 8.190 -0.060 0.108 0.424 45 V N 8.413 128.248 119.914 -0.132 0.000 2.777 45 V HA 0.737 4.960 4.120 -0.205 -0.226 0.306 45 V C -1.769 174.310 176.094 -0.025 0.000 1.112 45 V CA -1.853 60.280 62.300 -0.277 0.000 0.917 45 V CB 4.150 35.438 31.823 -0.891 0.000 1.018 45 V HN 1.187 9.249 8.190 -0.035 0.107 0.426 46 S N 5.478 121.206 115.700 0.046 0.000 2.429 46 S HA 0.454 5.336 4.470 0.469 -0.131 0.302 46 S C -1.283 173.421 174.600 0.174 0.000 1.115 46 S CA -1.722 56.618 58.200 0.233 0.000 1.095 46 S CB 0.907 64.211 63.200 0.173 0.000 0.987 46 S HN 0.156 8.441 8.310 -0.042 0.000 0.474 47 Y N 2.667 122.800 120.300 -0.279 0.000 2.919 47 Y HA 0.377 4.924 4.550 -0.236 -0.138 0.245 47 Y C -2.684 172.772 175.900 -0.740 0.000 0.959 47 Y CA -2.813 55.009 58.100 -0.463 0.000 1.118 47 Y CB -0.476 37.768 38.460 -0.361 0.000 1.224 47 Y HN 0.424 8.828 8.280 0.207 0.000 0.658 48 H N 0.364 119.478 119.070 0.074 0.000 2.840 48 H HA 0.364 4.943 4.556 -0.055 -0.055 0.340 48 H C -1.160 174.172 175.328 0.007 0.000 1.004 48 H CA -0.550 55.491 56.048 -0.011 0.000 1.288 48 H CB 2.717 32.460 29.762 -0.030 0.000 1.607 48 H HN -0.712 7.587 8.280 0.032 0.000 0.522 49 G N 4.030 112.875 108.800 0.074 0.000 3.287 49 G HA2 -0.039 3.947 3.960 0.044 0.000 0.172 49 G HA3 -0.039 3.937 3.960 0.026 0.000 0.172 49 G C 0.480 175.406 174.900 0.043 0.000 1.922 49 G CA -0.049 45.078 45.100 0.045 0.000 0.952 49 G HN -0.055 8.269 8.290 0.057 0.000 0.520 50 E N -0.815 119.401 120.200 0.026 0.000 2.147 50 E HA -0.291 4.069 4.350 0.017 0.000 0.199 50 E C 0.567 177.178 176.600 0.019 0.000 1.005 50 E CA 1.953 58.364 56.400 0.019 0.000 0.810 50 E CB -0.473 29.233 29.700 0.010 0.000 0.736 50 E HN -0.135 8.237 8.360 0.020 0.000 0.460 51 T N -2.699 111.872 114.554 0.028 0.000 2.681 51 T HA 0.175 4.530 4.350 0.009 0.000 0.296 51 T C -2.496 172.239 174.700 0.058 0.000 1.157 51 T CA -1.499 60.613 62.100 0.021 0.000 1.025 51 T CB 1.053 69.923 68.868 0.003 0.000 1.441 51 T HN -0.679 7.569 8.240 0.031 0.010 0.504 52 T N 3.847 118.415 114.554 0.023 0.000 2.753 52 T HA 0.547 5.125 4.350 0.381 0.000 0.297 52 T C -1.467 173.251 174.700 0.029 0.000 0.981 52 T CA -2.461 59.682 62.100 0.071 0.000 0.956 52 T CB 0.548 69.307 68.868 -0.182 0.000 0.936 52 T HN -0.067 8.164 8.240 -0.016 0.000 0.463 53 P HA 0.260 4.665 4.420 -0.024 0.000 0.285 53 P C 0.428 177.693 177.300 -0.058 0.000 1.269 53 P CA -1.164 61.918 63.100 -0.031 0.000 0.844 53 P CB 1.897 33.570 31.700 -0.045 0.000 1.094 54 Q N 1.699 121.470 119.800 -0.049 0.000 2.364 54 Q HA -0.283 4.025 4.340 -0.054 0.000 0.209 54 Q C 1.908 177.873 176.000 -0.059 0.000 0.977 54 Q CA 2.420 58.192 55.803 -0.051 0.000 0.885 54 Q CB -0.358 28.359 28.738 -0.035 0.000 0.941 54 Q HN 0.516 8.764 8.270 -0.037 0.000 0.464 55 I N -1.260 119.271 120.570 -0.066 0.000 2.502 55 I HA -0.461 3.691 4.170 -0.031 0.000 0.258 55 I C 1.297 177.362 176.117 -0.086 0.000 1.172 55 I CA 2.501 63.765 61.300 -0.060 0.000 1.430 55 I CB -1.058 36.909 38.000 -0.054 0.000 1.086 55 I HN -0.085 8.031 8.210 -0.063 0.057 0.440 56 L N -2.231 118.860 121.223 -0.221 0.000 2.081 56 L HA -0.331 3.669 4.340 -0.566 0.000 0.212 56 L C 1.400 178.282 176.870 0.020 0.000 1.080 56 L CA 3.668 58.293 54.840 -0.358 0.000 0.754 56 L CB -0.923 40.827 42.059 -0.516 0.000 0.893 56 L HN -0.304 7.655 8.230 -0.208 0.146 0.433 57 T N 1.262 115.811 114.554 -0.009 0.000 2.953 57 T HA -0.122 4.246 4.350 0.030 0.000 0.247 57 T C 1.911 176.615 174.700 0.007 0.000 1.029 57 T CA 4.391 66.492 62.100 0.001 0.000 1.144 57 T CB -0.258 68.583 68.868 -0.045 0.000 0.870 57 T HN -0.080 7.988 8.240 -0.052 0.141 0.446 58 D N 3.095 123.494 120.400 -0.002 0.000 2.149 58 D HA -0.364 4.277 4.640 0.001 0.000 0.194 58 D C 1.078 177.392 176.300 0.023 0.000 1.001 58 D CA 3.601 57.604 54.000 0.005 0.000 0.849 58 D CB 0.074 40.873 40.800 -0.002 0.000 0.939 58 D HN -0.268 8.092 8.370 -0.016 0.000 0.449 59 A N -3.999 118.849 122.820 0.046 0.000 2.239 59 A HA -0.100 4.239 4.320 0.031 0.000 0.209 59 A C 1.301 178.921 177.584 0.059 0.000 1.171 59 A CA 2.162 54.233 52.037 0.057 0.000 0.768 59 A CB -0.545 18.513 19.000 0.096 0.000 0.790 59 A HN -0.478 7.703 8.150 0.052 0.000 0.478 60 V N -2.988 116.968 119.914 0.069 0.000 2.795 60 V HA -0.285 3.887 4.120 0.087 0.000 0.243 60 V C 1.953 178.095 176.094 0.081 0.000 1.069 60 V CA 3.484 65.835 62.300 0.085 0.000 1.089 60 V CB 0.091 31.976 31.823 0.103 0.000 0.756 60 V HN 0.104 8.141 8.190 0.064 0.191 0.471 61 E N 2.518 122.753 120.200 0.059 0.000 2.085 61 E HA -0.206 4.371 4.350 0.156 -0.133 0.194 61 E C 2.606 179.218 176.600 0.021 0.000 0.994 61 E CA 2.658 59.104 56.400 0.076 0.000 0.801 61 E CB -0.533 29.201 29.700 0.056 0.000 0.743 61 E HN -0.361 7.937 8.360 0.038 0.085 0.453 62 R N -1.929 118.568 120.500 -0.004 0.000 2.276 62 R HA -0.281 4.039 4.340 -0.034 0.000 0.243 62 R C 0.900 177.143 176.300 -0.096 0.000 1.161 62 R CA 2.153 58.231 56.100 -0.038 0.000 1.007 62 R CB -1.256 29.029 30.300 -0.025 0.000 0.867 62 R HN -0.033 8.243 8.270 0.009 0.000 0.472 63 A N -5.136 117.597 122.820 -0.146 0.000 2.220 63 A HA 0.146 4.283 4.320 -0.306 0.000 0.211 63 A C -0.555 176.637 177.584 -0.653 0.000 1.176 63 A CA -0.081 51.742 52.037 -0.356 0.000 0.834 63 A CB 1.431 20.262 19.000 -0.282 0.000 0.868 63 A HN -0.319 7.586 8.150 -0.077 0.200 0.488 64 G N -2.785 105.805 108.800 -0.350 0.000 2.157 64 G HA2 -0.319 3.582 3.960 -0.100 0.000 0.248 64 G HA3 -0.319 3.434 3.960 -0.346 0.000 0.248 64 G C -0.950 173.935 174.900 -0.026 0.000 0.979 64 G CA 0.444 45.393 45.100 -0.252 0.000 0.650 64 G HN 0.018 8.046 8.290 -0.169 0.161 0.529 65 Y N -1.964 118.397 120.300 0.102 0.000 2.509 65 Y HA 0.608 5.319 4.550 0.111 -0.095 0.341 65 Y C -1.279 174.773 175.900 0.254 0.000 1.038 65 Y CA -3.219 54.960 58.100 0.131 0.000 1.089 65 Y CB 1.997 40.504 38.460 0.078 0.000 1.241 65 Y HN -0.942 7.295 8.280 0.001 0.044 0.468 66 H N -0.445 118.739 119.070 0.191 0.000 2.573 66 H HA 0.420 5.036 4.556 0.100 0.000 0.351 66 H C -1.115 174.268 175.328 0.091 0.000 1.163 66 H CA -2.171 53.944 56.048 0.111 0.000 1.205 66 H CB 4.652 34.464 29.762 0.083 0.000 1.605 66 H HN 0.629 9.036 8.280 0.410 0.119 0.525 67 A N 1.996 124.817 122.820 0.002 0.000 2.328 67 A HA 0.338 4.694 4.320 0.060 0.000 0.284 67 A C -1.200 176.402 177.584 0.030 0.000 1.160 67 A CA -0.382 51.671 52.037 0.026 0.000 0.818 67 A CB 0.885 19.889 19.000 0.006 0.000 1.087 67 A HN 0.671 8.716 8.150 -0.176 0.000 0.504 68 R N 2.205 122.733 120.500 0.047 0.000 2.808 68 R HA 0.392 4.752 4.340 0.034 0.000 0.272 68 R C -1.922 174.400 176.300 0.036 0.000 0.995 68 R CA -1.472 54.653 56.100 0.042 0.000 0.917 68 R CB 2.788 33.118 30.300 0.051 0.000 1.217 68 R HN 0.816 9.118 8.270 0.052 0.000 0.471 69 V N -1.054 118.878 119.914 0.029 0.000 2.572 69 V HA 0.054 4.192 4.120 0.029 0.000 0.291 69 V C -0.519 175.589 176.094 0.024 0.000 1.039 69 V CA -0.042 62.274 62.300 0.026 0.000 1.055 69 V CB 0.689 32.524 31.823 0.020 0.000 0.969 69 V HN 0.121 8.327 8.190 0.027 0.000 0.482 70 L N 2.603 123.840 121.223 0.022 0.000 2.326 70 L HA 0.293 4.744 4.340 0.017 -0.101 0.278 70 L C -0.400 176.479 176.870 0.015 0.000 1.092 70 L CA -0.265 54.585 54.840 0.018 0.000 0.810 70 L CB 0.957 43.026 42.059 0.018 0.000 1.153 70 L HN -0.214 8.031 8.230 0.025 0.000 0.439 71 K N 3.860 124.267 120.400 0.012 0.000 2.598 71 K HA 0.156 4.482 4.320 0.010 0.000 0.271 71 K C -1.240 175.365 176.600 0.008 0.000 0.947 71 K CA 0.230 56.523 56.287 0.010 0.000 0.854 71 K CB 1.415 33.921 32.500 0.011 0.000 1.401 71 K HN 0.155 8.412 8.250 0.012 0.000 0.415 72 Q N 1.355 121.159 119.800 0.007 0.000 1.668 72 Q HA 0.210 4.554 4.340 0.006 0.000 0.149 72 Q C -0.955 175.048 176.000 0.005 0.000 0.412 72 Q CA -0.389 55.417 55.803 0.006 0.000 0.676 72 Q CB 0.771 29.512 28.738 0.005 0.000 0.893 72 Q HN 0.111 8.386 8.270 0.007 0.000 0.213 73 Q N 0.000 119.803 119.800 0.004 0.000 2.315 73 Q HA 0.000 4.343 4.340 0.004 0.000 0.214 73 Q CA 0.000 55.806 55.803 0.004 0.000 1.022 73 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 73 Q HN 0.000 8.273 8.270 0.004 0.000 0.481