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 2hfh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVKPPYSYIA LITMAILQSP QKKLTLSGIC EFISNRFPYY REKFPAWQNS DATA SEQUENCE IRHNLSLNDC FVKIPREPGN PGKGNYWTLD PQSEDMFDNG SFL 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 4.207 4.480 -0.456 0.000 0.227 1 M C 0.000 175.932 176.300 -0.613 0.000 1.140 1 M CA 0.000 54.804 55.300 -0.827 0.000 0.988 1 M CB 0.000 31.833 32.600 -1.279 0.000 1.302 2 V N -3.595 116.105 119.914 -0.355 0.000 0.375 2 V HA -0.400 3.619 4.120 -0.169 0.000 0.088 2 V C -1.112 174.890 176.094 -0.153 0.000 2.822 2 V CA 1.237 63.410 62.300 -0.212 0.000 3.850 2 V CB -0.970 30.749 31.823 -0.173 0.000 1.109 2 V HN 0.352 8.355 8.190 -0.311 0.000 1.162 3 K N -0.696 119.618 120.400 -0.144 0.000 3.903 3 K HA -0.206 4.072 4.320 -0.069 0.000 0.275 3 K C -1.840 174.726 176.600 -0.057 0.000 0.825 3 K CA 0.355 56.592 56.287 -0.082 0.000 0.684 3 K CB -0.971 31.488 32.500 -0.070 0.000 1.707 3 K HN -0.052 7.957 8.250 -0.190 0.127 0.435 4 P HA 0.219 4.576 4.420 -0.106 0.000 0.277 4 P C -2.446 174.906 177.300 0.086 0.000 1.240 4 P CA -1.754 61.275 63.100 -0.118 0.000 0.798 4 P CB 0.274 31.695 31.700 -0.466 0.000 0.979 5 P HA 0.052 4.622 4.420 0.249 0.000 0.275 5 P C -1.268 176.297 177.300 0.441 0.000 1.227 5 P CA -0.476 62.782 63.100 0.264 0.000 0.781 5 P CB 0.841 32.668 31.700 0.210 0.000 0.906 6 Y N 2.232 122.708 120.300 0.294 0.000 2.676 6 Y HA 0.068 4.984 4.550 0.611 0.000 0.338 6 Y C -0.931 175.187 175.900 0.363 0.000 1.057 6 Y CA -0.228 58.120 58.100 0.413 0.000 1.314 6 Y CB -0.448 38.208 38.460 0.327 0.000 1.164 6 Y HN 0.036 8.604 8.280 0.479 0.000 0.509 7 S N 4.994 120.921 115.700 0.379 0.000 2.736 7 S HA 0.284 4.946 4.470 0.321 0.000 0.285 7 S C -0.794 173.951 174.600 0.240 0.000 1.163 7 S CA -0.862 57.516 58.200 0.297 0.000 1.025 7 S CB 2.168 65.499 63.200 0.219 0.000 1.030 7 S HN -0.259 8.265 8.310 0.356 0.000 0.486 8 Y N 6.561 126.897 120.300 0.059 0.000 2.159 8 Y HA -0.300 4.176 4.550 -0.123 0.000 0.285 8 Y C 1.597 177.477 175.900 -0.032 0.000 1.106 8 Y CA 3.215 61.296 58.100 -0.032 0.000 1.095 8 Y CB -0.166 38.289 38.460 -0.009 0.000 1.015 8 Y HN 0.418 8.953 8.280 0.425 0.000 0.491 9 I N -2.448 118.233 120.570 0.184 0.000 2.182 9 I HA -0.522 3.845 4.170 0.092 -0.141 0.248 9 I C 1.576 177.730 176.117 0.061 0.000 1.073 9 I CA 3.297 64.658 61.300 0.102 0.000 1.335 9 I CB -1.437 36.620 38.000 0.095 0.000 1.031 9 I HN -0.142 8.213 8.210 0.241 0.000 0.420 10 A N -0.671 122.190 122.820 0.070 0.000 1.898 10 A HA -0.263 4.092 4.320 0.058 0.000 0.216 10 A C 2.206 179.794 177.584 0.006 0.000 1.181 10 A CA 2.939 55.009 52.037 0.056 0.000 0.620 10 A CB -0.840 18.213 19.000 0.089 0.000 0.819 10 A HN 0.200 8.407 8.150 0.104 0.005 0.442 11 L N -0.853 120.324 121.223 -0.078 0.000 2.127 11 L HA -0.328 3.879 4.340 -0.221 0.000 0.211 11 L C 1.990 178.760 176.870 -0.167 0.000 1.089 11 L CA 3.033 57.723 54.840 -0.249 0.000 0.757 11 L CB -0.020 41.699 42.059 -0.566 0.000 0.899 11 L HN -0.121 7.874 8.230 -0.051 0.205 0.434 12 I N -2.238 118.275 120.570 -0.095 0.000 2.339 12 I HA -0.328 3.813 4.170 -0.048 0.000 0.245 12 I C 1.898 178.034 176.117 0.032 0.000 1.096 12 I CA 2.308 63.598 61.300 -0.017 0.000 1.408 12 I CB -1.595 36.432 38.000 0.044 0.000 1.092 12 I HN -0.063 7.970 8.210 -0.074 0.133 0.423 13 T N 2.959 117.537 114.554 0.040 0.000 2.714 13 T HA -0.369 4.020 4.350 0.064 0.000 0.268 13 T C 2.071 176.782 174.700 0.018 0.000 1.036 13 T CA 5.279 67.406 62.100 0.046 0.000 1.148 13 T CB -0.345 68.551 68.868 0.047 0.000 0.856 13 T HN 0.064 8.267 8.240 0.034 0.058 0.462 14 M N -2.651 116.967 119.600 0.029 0.000 2.388 14 M HA 0.141 4.608 4.480 -0.021 0.000 0.265 14 M C 1.174 177.380 176.300 -0.157 0.000 1.088 14 M CA 3.091 58.406 55.300 0.024 0.000 1.134 14 M CB -0.317 32.396 32.600 0.189 0.000 1.384 14 M HN -0.222 8.083 8.290 0.044 0.012 0.447 15 A N -0.451 122.328 122.820 -0.069 0.000 2.067 15 A HA -0.163 3.702 4.320 -0.757 0.000 0.217 15 A C 1.011 178.409 177.584 -0.311 0.000 1.156 15 A CA 2.283 54.175 52.037 -0.241 0.000 0.683 15 A CB -0.714 18.277 19.000 -0.015 0.000 0.808 15 A HN -0.499 7.502 8.150 0.029 0.166 0.455 16 I N -2.018 118.471 120.570 -0.135 0.000 2.339 16 I HA -0.199 3.905 4.170 -0.110 0.000 0.245 16 I C 1.205 177.261 176.117 -0.102 0.000 1.096 16 I CA 1.043 62.309 61.300 -0.056 0.000 1.408 16 I CB 0.980 39.062 38.000 0.137 0.000 1.092 16 I HN 0.067 8.014 8.210 -0.062 0.225 0.423 17 L N -0.751 120.408 121.223 -0.108 0.000 2.189 17 L HA -0.311 3.989 4.340 -0.067 0.000 0.214 17 L C 1.174 177.929 176.870 -0.192 0.000 1.097 17 L CA 2.740 57.510 54.840 -0.116 0.000 0.764 17 L CB -0.676 41.325 42.059 -0.097 0.000 0.900 17 L HN -0.640 7.538 8.230 -0.087 0.000 0.436 18 Q N -1.830 117.769 119.800 -0.335 0.000 2.242 18 Q HA -0.286 3.807 4.340 -0.411 0.000 0.211 18 Q C 0.610 176.455 176.000 -0.258 0.000 0.992 18 Q CA 2.137 57.693 55.803 -0.412 0.000 0.889 18 Q CB 0.072 28.424 28.738 -0.642 0.000 0.913 18 Q HN -0.362 7.638 8.270 -0.396 0.032 0.422 19 S N -1.279 114.305 115.700 -0.194 0.000 2.420 19 S HA 0.328 4.717 4.470 -0.134 0.000 0.313 19 S C -0.891 173.672 174.600 -0.061 0.000 1.079 19 S CA -2.625 55.502 58.200 -0.123 0.000 1.104 19 S CB 1.315 64.452 63.200 -0.104 0.000 0.969 19 S HN -0.292 7.770 8.310 -0.192 0.133 0.471 20 P HA 0.119 4.512 4.420 -0.046 0.000 0.245 20 P C -0.375 176.928 177.300 0.006 0.000 1.212 20 P CA 1.030 64.108 63.100 -0.036 0.000 0.774 20 P CB 0.384 32.056 31.700 -0.046 0.000 0.999 21 Q N -1.310 118.508 119.800 0.030 0.000 2.341 21 Q HA -0.044 4.348 4.340 0.086 0.000 0.173 21 Q C -0.828 175.252 176.000 0.134 0.000 0.659 21 Q CA 0.852 56.699 55.803 0.074 0.000 0.776 21 Q CB 1.531 30.298 28.738 0.049 0.000 1.108 21 Q HN -0.000 8.180 8.270 0.007 0.093 0.538 22 K N -0.934 119.522 120.400 0.094 0.000 3.537 22 K HA 0.012 4.415 4.320 0.138 0.000 0.147 22 K C -2.114 174.529 176.600 0.072 0.000 0.968 22 K CA 0.604 56.955 56.287 0.107 0.000 0.879 22 K CB 0.493 33.056 32.500 0.104 0.000 0.691 22 K HN -0.069 8.215 8.250 0.055 0.000 0.416 23 K N 0.031 120.442 120.400 0.019 0.000 2.637 23 K HA 0.506 5.067 4.320 0.048 -0.213 0.248 23 K C -1.824 174.693 176.600 -0.138 0.000 0.971 23 K CA -0.961 55.316 56.287 -0.016 0.000 0.858 23 K CB 2.375 34.876 32.500 0.001 0.000 1.170 23 K HN -0.312 7.935 8.250 -0.005 0.000 0.443 24 L N 4.914 126.035 121.223 -0.170 0.000 2.341 24 L HA 0.378 4.512 4.340 -0.343 0.000 0.278 24 L C -0.925 175.670 176.870 -0.459 0.000 1.005 24 L CA -2.256 52.370 54.840 -0.358 0.000 0.818 24 L CB 2.495 44.260 42.059 -0.490 0.000 1.259 24 L HN 0.801 8.951 8.230 -0.053 0.048 0.418 25 T N 1.610 115.878 114.554 -0.477 0.000 2.853 25 T HA 0.267 4.526 4.350 -0.368 -0.130 0.317 25 T C 1.014 175.405 174.700 -0.514 0.000 1.059 25 T CA -2.135 59.704 62.100 -0.435 0.000 0.954 25 T CB -0.177 68.488 68.868 -0.339 0.000 0.994 25 T HN 0.415 8.400 8.240 -0.425 0.000 0.479 26 L N 6.598 127.383 121.223 -0.730 0.000 2.151 26 L HA -0.442 3.402 4.340 -0.826 0.000 0.215 26 L C 0.671 177.345 176.870 -0.327 0.000 1.084 26 L CA 3.392 57.838 54.840 -0.655 0.000 0.764 26 L CB -0.510 41.224 42.059 -0.542 0.000 0.891 26 L HN 0.857 8.557 8.230 -0.884 0.000 0.435 27 S N -2.194 113.377 115.700 -0.215 0.000 2.368 27 S HA -0.288 4.116 4.470 -0.110 0.000 0.224 27 S C 2.221 176.742 174.600 -0.131 0.000 1.029 27 S CA 2.938 61.059 58.200 -0.131 0.000 0.988 27 S CB -0.647 62.504 63.200 -0.082 0.000 0.838 27 S HN 0.229 8.396 8.310 -0.205 0.020 0.462 28 G N 0.722 109.422 108.800 -0.167 0.000 2.572 28 G HA2 -0.088 3.821 3.960 -0.086 0.000 0.216 28 G HA3 -0.088 3.774 3.960 -0.163 0.000 0.216 28 G C 1.242 176.091 174.900 -0.085 0.000 1.133 28 G CA 1.425 46.446 45.100 -0.131 0.000 0.791 28 G HN 0.219 8.267 8.290 -0.218 0.111 0.538 29 I N 2.548 123.030 120.570 -0.146 0.000 2.235 29 I HA -0.245 4.051 4.170 0.210 0.000 0.241 29 I C 1.476 177.578 176.117 -0.025 0.000 1.085 29 I CA 3.156 64.448 61.300 -0.013 0.000 1.378 29 I CB 0.477 38.331 38.000 -0.244 0.000 1.076 29 I HN -0.032 7.854 8.210 -0.244 0.177 0.415 30 C N -0.458 118.752 119.300 -0.151 0.000 2.398 30 C HA -0.547 3.769 4.460 -0.240 0.000 0.276 30 C C 1.950 176.871 174.990 -0.115 0.000 1.222 30 C CA 4.633 63.552 59.018 -0.165 0.000 1.746 30 C CB -0.782 26.878 27.740 -0.132 0.000 2.039 30 C HN 0.335 8.454 8.230 -0.185 0.000 0.470 31 E N 0.741 120.906 120.200 -0.058 0.000 2.208 31 E HA -0.302 4.032 4.350 -0.026 0.000 0.193 31 E C 1.996 178.596 176.600 0.001 0.000 0.988 31 E CA 2.307 58.693 56.400 -0.023 0.000 0.828 31 E CB -0.130 29.564 29.700 -0.010 0.000 0.763 31 E HN -0.644 7.681 8.360 -0.059 -0.001 0.478 32 F N 0.261 120.139 119.950 -0.120 0.000 2.259 32 F HA -0.215 4.263 4.527 -0.081 0.000 0.298 32 F C 1.136 176.873 175.800 -0.105 0.000 1.088 32 F CA 2.214 60.145 58.000 -0.116 0.000 1.358 32 F CB -0.026 38.876 39.000 -0.164 0.000 1.040 32 F HN -0.703 7.521 8.300 0.116 0.146 0.505 33 I N 0.042 120.120 120.570 -0.821 0.000 2.090 33 I HA -0.559 2.737 4.170 -1.457 0.000 0.236 33 I C 2.152 178.091 176.117 -0.296 0.000 1.064 33 I CA 1.979 62.747 61.300 -0.888 0.000 1.324 33 I CB -1.382 36.181 38.000 -0.729 0.000 1.044 33 I HN 0.392 8.114 8.210 -0.472 0.205 0.399 34 S N -0.997 114.640 115.700 -0.105 0.000 2.440 34 S HA -0.398 4.278 4.470 0.142 -0.120 0.240 34 S C 1.780 176.407 174.600 0.045 0.000 1.014 34 S CA 2.988 61.215 58.200 0.045 0.000 0.980 34 S CB -0.498 62.727 63.200 0.043 0.000 0.775 34 S HN -0.384 7.844 8.310 -0.136 0.000 0.499 35 N N -0.652 118.039 118.700 -0.014 0.000 2.205 35 N HA -0.208 4.559 4.740 0.045 0.000 0.186 35 N C 0.837 176.385 175.510 0.063 0.000 1.015 35 N CA 2.009 55.078 53.050 0.031 0.000 0.862 35 N CB 0.774 39.295 38.487 0.057 0.000 0.986 35 N HN -0.656 7.498 8.380 -0.095 0.168 0.429 36 R N -7.181 113.370 120.500 0.086 0.000 2.566 36 R HA 0.166 4.573 4.340 0.112 0.000 0.388 36 R C -1.211 175.282 176.300 0.322 0.000 0.989 36 R CA -0.147 56.057 56.100 0.173 0.000 1.164 36 R CB 0.759 31.176 30.300 0.194 0.000 1.459 36 R HN 0.098 8.235 8.270 0.017 0.144 0.553 37 F N 1.493 121.427 119.950 -0.026 0.000 2.627 37 F HA 0.538 5.143 4.527 0.131 0.000 0.344 37 F C -2.100 173.771 175.800 0.118 0.000 1.505 37 F CA -3.077 54.961 58.000 0.064 0.000 1.111 37 F CB 0.648 39.648 39.000 0.000 0.000 1.585 37 F HN -0.045 8.248 8.300 0.243 0.153 0.582 38 P HA 0.110 4.626 4.420 0.161 0.000 0.214 38 P C 0.917 178.339 177.300 0.204 0.000 1.162 38 P CA 1.719 64.931 63.100 0.186 0.000 0.871 38 P CB 0.448 32.248 31.700 0.167 0.000 0.783 39 Y N -2.913 117.402 120.300 0.025 0.000 2.509 39 Y HA -0.254 4.295 4.550 -0.001 0.000 0.293 39 Y C 1.291 177.192 175.900 0.002 0.000 1.133 39 Y CA 3.272 61.367 58.100 -0.008 0.000 1.283 39 Y CB -0.493 37.934 38.460 -0.055 0.000 1.001 39 Y HN -0.038 8.431 8.280 0.315 0.000 0.555 40 Y N -2.603 117.721 120.300 0.040 0.000 2.201 40 Y HA -0.252 4.237 4.550 -0.102 0.000 0.292 40 Y C 1.226 177.081 175.900 -0.074 0.000 1.119 40 Y CA 2.861 60.926 58.100 -0.060 0.000 1.127 40 Y CB 0.311 38.774 38.460 0.004 0.000 1.019 40 Y HN -0.444 7.871 8.280 0.275 0.130 0.514 41 R N -1.142 119.580 120.500 0.369 0.000 2.073 41 R HA -0.262 4.443 4.340 0.361 -0.148 0.229 41 R C 1.720 178.122 176.300 0.170 0.000 1.120 41 R CA 2.654 58.941 56.100 0.312 0.000 0.967 41 R CB -0.067 30.414 30.300 0.301 0.000 0.862 41 R HN -0.192 8.211 8.270 0.417 0.117 0.436 42 E N -2.050 118.206 120.200 0.095 0.000 2.409 42 E HA -0.128 4.237 4.350 0.024 0.000 0.198 42 E C 0.648 177.208 176.600 -0.066 0.000 1.024 42 E CA 2.110 58.508 56.400 -0.004 0.000 0.861 42 E CB -0.013 29.647 29.700 -0.068 0.000 0.788 42 E HN -0.146 8.170 8.360 0.122 0.117 0.521 43 K N -3.022 117.350 120.400 -0.047 0.000 2.367 43 K HA -0.006 4.233 4.320 -0.134 0.000 0.198 43 K C -0.379 176.216 176.600 -0.007 0.000 1.132 43 K CA 0.548 56.777 56.287 -0.096 0.000 0.941 43 K CB 1.418 33.818 32.500 -0.165 0.000 1.052 43 K HN -0.855 7.206 8.250 0.020 0.201 0.507 44 F N 1.114 120.982 119.950 -0.137 0.000 2.564 44 F HA 0.537 5.038 4.527 -0.043 0.000 0.329 44 F C -2.241 173.566 175.800 0.012 0.000 1.458 44 F CA -4.117 53.803 58.000 -0.133 0.000 1.117 44 F CB 0.418 39.215 39.000 -0.338 0.000 1.383 44 F HN 0.452 8.615 8.300 0.116 0.207 0.571 45 P HA -0.107 4.537 4.420 0.406 0.019 0.233 45 P C 0.419 177.951 177.300 0.387 0.000 1.167 45 P CA 1.152 64.463 63.100 0.353 0.000 0.770 45 P CB -0.060 31.763 31.700 0.204 0.000 0.837 46 A N -0.998 122.126 122.820 0.506 0.000 2.123 46 A HA 0.001 4.490 4.320 0.281 0.000 0.214 46 A C 1.273 179.088 177.584 0.384 0.000 1.152 46 A CA 1.424 53.718 52.037 0.430 0.000 0.728 46 A CB -0.936 18.367 19.000 0.505 0.000 0.814 46 A HN 0.155 8.648 8.150 0.672 0.060 0.464 47 W N -2.003 119.231 121.300 -0.110 0.000 3.077 47 W HA -0.120 4.348 4.660 -0.318 0.000 0.245 47 W C -0.238 176.140 176.519 -0.236 0.000 1.316 47 W CA -1.178 55.888 57.345 -0.465 0.000 1.537 47 W CB -1.851 26.874 29.460 -1.225 0.000 1.131 47 W HN -0.502 7.854 8.180 0.548 0.152 0.695 48 Q N 1.928 121.722 119.800 -0.010 0.000 2.133 48 Q HA -0.548 3.524 4.340 -0.447 0.000 0.208 48 Q C 1.900 177.749 176.000 -0.253 0.000 0.991 48 Q CA 3.967 59.643 55.803 -0.212 0.000 0.867 48 Q CB -0.501 28.215 28.738 -0.037 0.000 0.911 48 Q HN -0.660 7.576 8.270 0.261 0.191 0.417 49 N N -1.880 116.745 118.700 -0.124 0.000 2.290 49 N HA -0.147 4.509 4.740 -0.140 0.000 0.179 49 N C 1.715 177.148 175.510 -0.128 0.000 1.016 49 N CA 2.428 55.402 53.050 -0.127 0.000 0.871 49 N CB -0.029 38.406 38.487 -0.085 0.000 0.987 49 N HN -0.703 7.651 8.380 -0.034 0.006 0.431 50 S N 1.827 117.499 115.700 -0.048 0.000 2.380 50 S HA -0.350 4.253 4.470 0.223 0.000 0.229 50 S C 1.918 176.569 174.600 0.085 0.000 1.043 50 S CA 3.193 61.456 58.200 0.104 0.000 1.038 50 S CB -0.464 62.843 63.200 0.178 0.000 0.872 50 S HN -0.498 7.713 8.310 -0.029 0.081 0.456 51 I N 1.773 122.150 120.570 -0.321 0.000 2.226 51 I HA -0.478 3.383 4.170 -0.515 0.000 0.245 51 I C 1.711 177.711 176.117 -0.193 0.000 1.100 51 I CA 3.525 64.509 61.300 -0.526 0.000 1.374 51 I CB -0.541 36.820 38.000 -1.066 0.000 1.057 51 I HN 0.156 8.048 8.210 -0.531 0.000 0.413 52 R N -0.274 120.137 120.500 -0.148 0.000 2.091 52 R HA -0.479 3.884 4.340 0.037 0.000 0.238 52 R C 2.057 178.466 176.300 0.181 0.000 1.136 52 R CA 3.763 59.880 56.100 0.027 0.000 0.959 52 R CB -0.490 29.820 30.300 0.018 0.000 0.856 52 R HN -0.586 7.458 8.270 -0.228 0.089 0.437 53 H N -1.337 117.792 119.070 0.098 0.000 2.319 53 H HA -0.307 4.314 4.556 0.109 0.000 0.299 53 H C 2.838 178.235 175.328 0.116 0.000 1.092 53 H CA 3.141 59.252 56.048 0.106 0.000 1.302 53 H CB 0.021 29.835 29.762 0.087 0.000 1.373 53 H HN 0.231 8.474 8.280 0.093 0.093 0.497 54 N N -1.171 117.689 118.700 0.267 0.000 2.409 54 N HA -0.204 4.629 4.740 0.156 0.000 0.179 54 N C 1.650 177.263 175.510 0.172 0.000 1.032 54 N CA 2.545 55.718 53.050 0.205 0.000 0.898 54 N CB -0.107 38.570 38.487 0.317 0.000 0.971 54 N HN -0.598 7.880 8.380 0.280 0.070 0.441 55 L N 0.987 122.333 121.223 0.205 0.000 1.989 55 L HA -0.398 4.099 4.340 0.261 0.000 0.211 55 L C 1.030 178.211 176.870 0.519 0.000 1.071 55 L CA 4.165 59.210 54.840 0.342 0.000 0.749 55 L CB 0.132 42.351 42.059 0.265 0.000 0.890 55 L HN 0.427 8.509 8.230 0.176 0.253 0.431 56 S N -2.625 113.375 115.700 0.499 0.000 2.470 56 S HA -0.171 4.400 4.470 0.168 0.000 0.225 56 S C 1.808 176.391 174.600 -0.028 0.000 1.006 56 S CA 2.689 61.045 58.200 0.260 0.000 0.934 56 S CB 0.139 63.477 63.200 0.231 0.000 0.778 56 S HN -0.271 8.313 8.310 0.457 0.000 0.517 57 L N -0.778 120.473 121.223 0.047 0.000 2.554 57 L HA -0.030 4.292 4.340 -0.031 0.000 0.226 57 L C 0.487 177.330 176.870 -0.045 0.000 1.137 57 L CA 1.728 56.567 54.840 -0.001 0.000 0.863 57 L CB 0.068 42.151 42.059 0.040 0.000 0.985 57 L HN -0.505 7.684 8.230 0.141 0.125 0.451 58 N N -0.664 117.994 118.700 -0.070 0.000 2.288 58 N HA -0.092 4.626 4.740 -0.036 0.000 0.199 58 N C 0.918 176.310 175.510 -0.198 0.000 1.043 58 N CA 2.298 55.300 53.050 -0.080 0.000 0.947 58 N CB 0.756 39.237 38.487 -0.011 0.000 1.140 58 N HN -0.178 7.994 8.380 -0.047 0.179 0.490 59 D N -2.470 117.689 120.400 -0.402 0.000 2.091 59 D HA -0.143 4.353 4.640 -0.241 0.000 0.199 59 D C -0.384 175.589 176.300 -0.544 0.000 0.980 59 D CA 2.623 56.332 54.000 -0.486 0.000 0.831 59 D CB 1.123 41.524 40.800 -0.666 0.000 0.987 59 D HN -0.432 7.664 8.370 -0.455 0.000 0.460 60 C N -4.423 114.363 119.300 -0.857 0.000 4.477 60 C HA -0.257 4.221 4.460 -0.378 -0.244 0.314 60 C C -0.904 173.875 174.990 -0.351 0.000 1.052 60 C CA -0.557 58.180 59.018 -0.467 0.000 2.841 60 C CB -2.151 25.445 27.740 -0.241 0.000 1.230 60 C HN -0.207 7.153 8.230 -1.451 0.000 0.687 61 F N -1.980 117.977 119.950 0.011 0.000 2.234 61 F HA 0.387 4.960 4.527 -0.019 -0.057 0.292 61 F C -0.296 175.435 175.800 -0.116 0.000 1.187 61 F CA -2.145 55.851 58.000 -0.008 0.000 1.128 61 F CB 0.770 39.834 39.000 0.106 0.000 1.507 61 F HN -0.494 6.821 8.300 -1.641 0.000 0.512 62 V N -5.072 114.919 119.914 0.129 0.000 2.409 62 V HA 0.462 4.505 4.120 -0.127 0.000 0.291 62 V C -1.033 174.913 176.094 -0.246 0.000 1.020 62 V CA -1.720 60.533 62.300 -0.077 0.000 0.848 62 V CB 1.883 33.681 31.823 -0.042 0.000 0.990 62 V HN 0.553 8.822 8.190 0.204 0.043 0.430 63 K N 6.252 126.341 120.400 -0.518 0.000 2.110 63 K HA 0.207 4.088 4.320 -0.732 0.000 0.263 63 K C -0.740 175.694 176.600 -0.276 0.000 0.975 63 K CA -1.504 54.342 56.287 -0.736 0.000 0.895 63 K CB 1.746 33.400 32.500 -1.409 0.000 1.060 63 K HN 0.150 8.124 8.250 -0.461 0.000 0.448 64 I N -2.455 118.057 120.570 -0.097 0.000 2.347 64 I HA 0.373 4.507 4.170 -0.060 0.000 0.283 64 I C -2.186 173.939 176.117 0.014 0.000 1.058 64 I CA -3.890 57.397 61.300 -0.023 0.000 1.202 64 I CB -0.179 37.828 38.000 0.013 0.000 1.386 64 I HN 0.033 8.237 8.210 -0.011 0.000 0.475 65 P HA -0.064 4.378 4.420 0.035 0.000 0.268 65 P C -0.973 176.334 177.300 0.012 0.000 1.541 65 P CA -0.435 62.669 63.100 0.007 0.000 1.093 65 P CB -1.063 30.628 31.700 -0.015 0.000 1.551 66 R N 2.098 122.617 120.500 0.033 0.000 2.983 66 R HA -0.345 4.017 4.340 0.036 0.000 0.272 66 R C -1.007 175.292 176.300 -0.000 0.000 0.926 66 R CA 0.534 56.648 56.100 0.022 0.000 0.667 66 R CB -1.252 29.057 30.300 0.015 0.000 1.540 66 R HN -0.039 8.267 8.270 0.060 0.000 0.467 67 E N 3.322 123.515 120.200 -0.011 0.000 2.360 67 E HA 0.190 4.513 4.350 -0.045 0.000 0.269 67 E C -1.093 175.477 176.600 -0.051 0.000 1.022 67 E CA -2.564 53.806 56.400 -0.051 0.000 0.887 67 E CB 0.844 30.479 29.700 -0.108 0.000 0.990 67 E HN 0.100 8.466 8.360 0.010 0.000 0.426 68 P HA 0.065 4.466 4.420 -0.031 0.000 0.237 68 P C -1.464 175.804 177.300 -0.053 0.000 1.788 68 P CA -0.058 63.017 63.100 -0.041 0.000 1.061 68 P CB -1.288 30.392 31.700 -0.034 0.000 1.967 69 G N 1.880 110.644 108.800 -0.061 0.000 4.178 69 G HA2 -0.101 3.829 3.960 -0.050 0.000 0.188 69 G HA3 -0.101 3.802 3.960 -0.096 0.000 0.188 69 G C -0.273 174.591 174.900 -0.060 0.000 0.968 69 G CA 0.465 45.524 45.100 -0.069 0.000 0.965 69 G HN 0.235 8.453 8.290 -0.053 0.041 0.396 70 N N 2.162 120.821 118.700 -0.068 0.000 2.424 70 N HA 0.332 5.068 4.740 -0.007 0.000 0.257 70 N C -0.933 174.585 175.510 0.014 0.000 1.250 70 N CA -1.410 51.630 53.050 -0.016 0.000 0.946 70 N CB 0.451 38.952 38.487 0.022 0.000 1.175 70 N HN -0.508 7.816 8.380 -0.093 0.000 0.477 71 P HA 0.087 4.518 4.420 0.018 0.000 0.215 71 P C -1.044 176.277 177.300 0.034 0.000 1.157 71 P CA 0.272 63.390 63.100 0.029 0.000 0.856 71 P CB 0.618 32.337 31.700 0.031 0.000 0.786 72 G N -2.846 105.985 108.800 0.051 0.000 2.327 72 G HA2 -0.144 3.853 3.960 0.061 0.000 0.234 72 G HA3 -0.144 3.838 3.960 0.037 0.000 0.234 72 G C -0.765 174.164 174.900 0.048 0.000 1.884 72 G CA -0.209 44.921 45.100 0.050 0.000 1.132 72 G HN -0.290 8.041 8.290 0.069 0.000 0.633 73 K N -0.423 120.015 120.400 0.063 0.000 2.431 73 K HA 0.117 4.452 4.320 0.026 0.000 0.213 73 K C 0.575 177.191 176.600 0.027 0.000 1.258 73 K CA 0.168 56.477 56.287 0.037 0.000 0.845 73 K CB 1.328 33.847 32.500 0.031 0.000 1.498 73 K HN -0.122 8.186 8.250 0.096 0.000 0.451 74 G N -2.110 106.715 108.800 0.042 0.000 3.195 74 G HA2 0.299 4.266 3.960 0.012 0.000 0.217 74 G HA3 0.299 4.220 3.960 -0.066 0.000 0.217 74 G C -2.579 172.388 174.900 0.113 0.000 1.166 74 G CA -0.711 44.397 45.100 0.013 0.000 0.812 74 G HN -0.369 7.973 8.290 0.087 0.000 0.617 75 N N -3.371 115.388 118.700 0.099 0.000 2.761 75 N HA 0.163 5.159 4.740 0.427 0.000 0.283 75 N C -1.424 174.250 175.510 0.274 0.000 1.377 75 N CA -0.586 52.662 53.050 0.329 0.000 0.791 75 N CB 2.962 41.751 38.487 0.503 0.000 1.540 75 N HN -0.138 8.216 8.380 -0.044 0.000 0.539 76 Y N -0.726 119.699 120.300 0.208 0.000 2.748 76 Y HA 0.146 4.759 4.550 0.105 0.000 0.359 76 Y C -0.832 175.188 175.900 0.201 0.000 1.030 76 Y CA -1.399 56.788 58.100 0.145 0.000 1.169 76 Y CB -0.125 38.371 38.460 0.060 0.000 1.127 76 Y HN 0.066 8.679 8.280 0.554 0.000 0.644 77 W N 2.590 123.840 121.300 -0.083 0.000 2.303 77 W HA 0.114 5.008 4.660 -0.057 -0.269 0.318 77 W C 0.352 176.813 176.519 -0.098 0.000 1.362 77 W CA -1.199 56.050 57.345 -0.161 0.000 1.234 77 W CB 0.230 29.399 29.460 -0.486 0.000 1.248 77 W HN 0.990 9.319 8.180 0.441 0.115 0.546 78 T N 4.725 119.390 114.554 0.186 0.000 2.841 78 T HA 0.340 4.933 4.350 0.145 -0.156 0.283 78 T C -0.787 174.057 174.700 0.239 0.000 1.000 78 T CA -1.052 61.147 62.100 0.164 0.000 0.977 78 T CB 2.619 71.549 68.868 0.103 0.000 0.979 78 T HN 0.473 8.870 8.240 0.155 -0.064 0.446 79 L N 4.222 125.573 121.223 0.214 0.000 2.410 79 L HA -0.074 4.446 4.340 0.301 0.000 0.273 79 L C -0.826 176.050 176.870 0.009 0.000 1.152 79 L CA 0.665 55.605 54.840 0.167 0.000 0.855 79 L CB 0.677 42.792 42.059 0.093 0.000 1.129 79 L HN 0.323 8.647 8.230 0.158 0.000 0.463 80 D N 5.493 125.885 120.400 -0.015 0.000 2.345 80 D HA 0.132 4.748 4.640 -0.039 0.000 0.247 80 D C -0.449 175.797 176.300 -0.090 0.000 1.108 80 D CA -2.144 51.826 54.000 -0.050 0.000 0.894 80 D CB 1.314 42.082 40.800 -0.053 0.000 1.203 80 D HN -0.058 8.305 8.370 -0.012 0.000 0.430 81 P HA 0.175 4.515 4.420 -0.134 0.000 0.225 81 P C -1.503 175.754 177.300 -0.072 0.000 1.768 81 P CA 0.202 63.243 63.100 -0.097 0.000 0.943 81 P CB -0.961 30.691 31.700 -0.080 0.000 1.936 82 Q N 0.265 120.021 119.800 -0.073 0.000 2.620 82 Q HA -0.036 4.274 4.340 -0.049 0.000 0.232 82 Q C 1.167 177.135 176.000 -0.053 0.000 0.836 82 Q CA 1.270 57.038 55.803 -0.058 0.000 0.938 82 Q CB 1.393 30.097 28.738 -0.057 0.000 1.242 82 Q HN 0.334 8.469 8.270 -0.087 0.082 0.624 83 S N -0.122 115.541 115.700 -0.063 0.000 2.311 83 S HA -0.158 4.290 4.470 -0.037 0.000 0.209 83 S C 0.057 174.639 174.600 -0.030 0.000 1.029 83 S CA 1.679 59.851 58.200 -0.046 0.000 0.968 83 S CB 0.738 63.904 63.200 -0.056 0.000 0.946 83 S HN -0.146 8.117 8.310 -0.078 0.000 0.450 84 E N -2.783 117.393 120.200 -0.041 0.000 2.971 84 E HA -0.369 3.962 4.350 -0.033 0.000 0.271 84 E C 0.449 177.098 176.600 0.081 0.000 1.053 84 E CA 1.532 57.927 56.400 -0.009 0.000 0.817 84 E CB -1.806 27.863 29.700 -0.052 0.000 1.410 84 E HN 0.318 8.638 8.360 -0.068 0.000 0.445 85 D N -2.594 117.838 120.400 0.054 0.000 2.162 85 D HA -0.114 4.554 4.640 0.047 0.000 0.205 85 D C 0.772 177.118 176.300 0.077 0.000 0.964 85 D CA 2.222 56.252 54.000 0.051 0.000 0.847 85 D CB 0.181 40.993 40.800 0.021 0.000 0.988 85 D HN -0.515 7.805 8.370 0.024 0.064 0.480 86 M N -1.691 117.966 119.600 0.094 0.000 2.319 86 M HA -0.179 4.343 4.480 0.070 0.000 0.265 86 M C 2.526 178.924 176.300 0.164 0.000 1.068 86 M CA 1.600 56.963 55.300 0.104 0.000 1.118 86 M CB -0.648 32.011 32.600 0.098 0.000 1.395 86 M HN -0.309 8.028 8.290 0.078 0.000 0.435 87 F N -0.374 119.584 119.950 0.014 0.000 2.120 87 F HA -0.284 4.260 4.527 0.029 0.000 0.300 87 F C -0.376 175.433 175.800 0.015 0.000 1.095 87 F CA 2.375 60.387 58.000 0.021 0.000 1.249 87 F CB 0.089 39.102 39.000 0.021 0.000 0.995 87 F HN -0.356 8.114 8.300 0.320 0.022 0.480 88 D N -5.112 115.353 120.400 0.108 0.000 3.443 88 D HA 0.139 4.757 4.640 -0.036 0.000 0.243 88 D C -1.121 175.175 176.300 -0.007 0.000 1.446 88 D CA 0.150 54.148 54.000 -0.003 0.000 0.880 88 D CB 0.044 40.822 40.800 -0.036 0.000 1.470 88 D HN -0.854 7.614 8.370 0.170 0.004 0.658 89 N N 0.656 119.356 118.700 0.001 0.000 2.084 89 N HA -0.264 4.461 4.740 0.001 0.016 0.190 89 N C 1.159 176.639 175.510 -0.050 0.000 1.030 89 N CA 1.697 54.741 53.050 -0.010 0.000 0.849 89 N CB -0.171 38.316 38.487 0.001 0.000 1.012 89 N HN -0.346 8.043 8.380 0.015 0.000 0.423 90 G N -1.116 107.641 108.800 -0.073 0.000 2.473 90 G HA2 -0.118 3.786 3.960 -0.093 0.000 0.212 90 G HA3 -0.118 3.783 3.960 -0.098 0.000 0.212 90 G C -0.606 174.155 174.900 -0.232 0.000 1.211 90 G CA 0.980 46.011 45.100 -0.115 0.000 0.813 90 G HN 0.323 8.580 8.290 -0.055 0.000 0.541 91 S N -3.485 112.016 115.700 -0.332 0.000 6.009 91 S HA -0.170 4.006 4.470 -0.490 0.000 0.104 91 S C -1.381 172.825 174.600 -0.657 0.000 1.171 91 S CA 0.544 58.323 58.200 -0.702 0.000 1.364 91 S CB 0.096 62.559 63.200 -1.228 0.000 1.747 91 S HN 0.228 8.407 8.310 -0.218 0.000 0.498 92 F N -2.929 117.004 119.950 -0.029 0.000 2.868 92 F HA 0.242 4.843 4.527 -0.064 -0.113 0.449 92 F C -1.471 174.309 175.800 -0.033 0.000 1.067 92 F CA -1.287 56.686 58.000 -0.045 0.000 1.116 92 F CB -0.952 38.020 39.000 -0.048 0.000 2.631 92 F HN -0.669 7.436 8.300 -0.326 0.000 0.458 93 L N 0.000 121.331 121.223 0.180 0.000 2.949 93 L HA 0.000 4.451 4.340 0.186 0.000 0.249 93 L CA 0.000 54.920 54.840 0.134 0.000 0.813 93 L CB 0.000 42.098 42.059 0.066 0.000 0.961 93 L HN 0.000 8.274 8.230 0.073 0.000 0.502