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 1wjv_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMVF FTCNACGESV KKIQVEKHVS NCRNCECLSC IDCGKDFWGD DATA SEQUENCE DYKSHVKCIS EGQKYGGKGY EAKSGPSSG 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 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 4.062 3.960 0.170 0.000 0.244 1 G C 0.000 174.943 174.900 0.072 0.000 0.946 1 G CA 0.000 45.169 45.100 0.114 0.000 0.502 2 S N 1.795 117.526 115.700 0.052 0.000 3.355 2 S HA 0.148 4.637 4.470 0.033 0.000 0.293 2 S C -0.661 173.960 174.600 0.034 0.000 1.197 2 S CA 0.206 58.427 58.200 0.036 0.000 1.117 2 S CB -1.077 62.139 63.200 0.027 0.000 1.587 2 S HN 0.023 8.365 8.310 0.053 0.000 0.536 3 S N 4.474 120.196 115.700 0.037 0.000 2.588 3 S HA 0.283 4.768 4.470 0.025 0.000 0.275 3 S C 0.977 175.594 174.600 0.028 0.000 1.130 3 S CA -0.743 57.477 58.200 0.033 0.000 0.855 3 S CB 1.894 65.120 63.200 0.043 0.000 1.116 3 S HN -0.365 7.945 8.310 0.040 0.024 0.472 4 G N 0.344 109.157 108.800 0.022 0.000 2.649 4 G HA2 -0.238 3.731 3.960 0.015 0.000 0.220 4 G HA3 -0.238 3.731 3.960 0.016 0.000 0.220 4 G C -0.425 174.487 174.900 0.019 0.000 1.189 4 G CA 1.221 46.331 45.100 0.018 0.000 0.777 4 G HN 0.314 8.616 8.290 0.020 0.000 0.602 5 S N -2.696 113.018 115.700 0.024 0.000 2.588 5 S HA 0.097 4.580 4.470 0.021 0.000 0.275 5 S C -1.050 173.572 174.600 0.037 0.000 1.130 5 S CA -0.822 57.393 58.200 0.024 0.000 0.855 5 S CB 2.300 65.511 63.200 0.018 0.000 1.116 5 S HN -0.600 7.725 8.310 0.026 0.000 0.472 6 S N 1.470 117.189 115.700 0.033 0.000 2.610 6 S HA 0.170 4.686 4.470 0.076 0.000 0.273 6 S C 0.705 175.331 174.600 0.043 0.000 1.274 6 S CA 0.144 58.371 58.200 0.044 0.000 1.023 6 S CB 0.271 63.480 63.200 0.015 0.000 0.962 6 S HN 0.221 8.544 8.310 0.021 0.000 0.523 7 G N 4.242 113.084 108.800 0.069 0.000 2.441 7 G HA2 -0.181 3.803 3.960 0.039 0.000 0.233 7 G HA3 -0.181 3.802 3.960 0.037 0.000 0.233 7 G C -1.742 173.211 174.900 0.088 0.000 1.703 7 G CA -0.077 45.058 45.100 0.057 0.000 1.020 7 G HN 0.165 8.522 8.290 0.111 0.000 0.600 8 M N 1.478 121.178 119.600 0.167 0.000 2.622 8 M HA 0.314 4.843 4.480 0.082 0.000 0.276 8 M C -1.881 174.557 176.300 0.229 0.000 1.265 8 M CA -1.206 54.191 55.300 0.162 0.000 0.850 8 M CB 2.956 35.636 32.600 0.133 0.000 1.720 8 M HN -0.539 7.878 8.290 0.210 0.000 0.465 9 V N 3.409 123.375 119.914 0.086 0.000 2.427 9 V HA 0.047 4.183 4.120 0.026 0.000 0.268 9 V C -1.592 174.445 176.094 -0.094 0.000 1.046 9 V CA 0.296 62.592 62.300 -0.008 0.000 0.970 9 V CB -0.758 31.007 31.823 -0.096 0.000 1.001 9 V HN 0.384 8.597 8.190 0.037 0.000 0.476 10 F N 5.925 125.664 119.950 -0.352 0.000 2.440 10 F HA 0.046 4.496 4.527 -0.128 0.000 0.328 10 F C -1.121 174.328 175.800 -0.586 0.000 1.070 10 F CA -0.773 57.053 58.000 -0.289 0.000 1.011 10 F CB 2.625 41.538 39.000 -0.144 0.000 1.226 10 F HN 0.160 8.546 8.300 0.145 0.000 0.491 11 F N -2.711 117.287 119.950 0.081 0.000 2.629 11 F HA 0.720 5.463 4.527 0.051 -0.185 0.316 11 F C -0.588 175.190 175.800 -0.037 0.000 1.081 11 F CA -1.443 56.557 58.000 -0.001 0.000 0.954 11 F CB 5.143 44.075 39.000 -0.113 0.000 1.337 11 F HN 0.723 9.009 8.300 0.143 0.100 0.474 12 T N 2.596 117.241 114.554 0.151 0.000 2.833 12 T HA 0.345 4.846 4.350 0.011 -0.144 0.297 12 T C -0.917 173.754 174.700 -0.048 0.000 1.015 12 T CA -0.153 61.965 62.100 0.029 0.000 0.963 12 T CB 1.038 69.921 68.868 0.025 0.000 0.955 12 T HN 0.356 8.730 8.240 0.223 0.000 0.449 13 C N 9.197 128.420 119.300 -0.128 0.000 2.662 13 C HA -0.172 4.174 4.460 -0.191 0.000 0.402 13 C C -0.252 174.688 174.990 -0.084 0.000 1.397 13 C CA 0.232 59.153 59.018 -0.163 0.000 1.575 13 C CB -0.718 26.872 27.740 -0.249 0.000 2.406 13 C HN 0.135 8.275 8.230 -0.149 0.000 0.609 14 N N 8.353 126.993 118.700 -0.101 0.000 2.434 14 N HA -0.102 4.600 4.740 -0.064 0.000 0.196 14 N C -0.282 175.196 175.510 -0.053 0.000 1.183 14 N CA 1.412 54.410 53.050 -0.087 0.000 0.849 14 N CB -0.256 38.140 38.487 -0.152 0.000 0.992 14 N HN 0.258 8.556 8.380 -0.135 0.000 0.460 15 A N -1.805 121.000 122.820 -0.025 0.000 1.901 15 A HA -0.003 4.315 4.320 -0.003 0.000 0.210 15 A C 0.035 177.633 177.584 0.023 0.000 1.208 15 A CA 2.019 54.060 52.037 0.007 0.000 0.644 15 A CB 0.335 19.354 19.000 0.032 0.000 0.863 15 A HN -0.171 7.849 8.150 -0.027 0.114 0.454 16 C N -6.306 113.020 119.300 0.044 0.000 2.544 16 C HA 0.392 4.869 4.460 0.029 0.000 0.475 16 C C 0.702 175.712 174.990 0.033 0.000 1.360 16 C CA -0.600 58.444 59.018 0.044 0.000 2.555 16 C CB 2.505 30.286 27.740 0.067 0.000 3.012 16 C HN -0.201 8.064 8.230 0.058 0.000 0.552 17 G N 2.713 111.533 108.800 0.033 0.000 2.857 17 G HA2 -0.211 3.852 3.960 0.001 0.000 0.166 17 G HA3 -0.211 3.759 3.960 0.017 0.000 0.166 17 G C -1.630 173.286 174.900 0.027 0.000 1.060 17 G CA -0.312 44.798 45.100 0.017 0.000 0.976 17 G HN -0.158 8.158 8.290 0.044 0.000 0.549 18 E N 0.519 120.729 120.200 0.017 0.000 2.367 18 E HA 0.322 4.696 4.350 0.040 0.000 0.273 18 E C -0.846 175.743 176.600 -0.018 0.000 0.903 18 E CA -1.695 54.721 56.400 0.028 0.000 0.764 18 E CB 4.071 33.837 29.700 0.110 0.000 1.252 18 E HN -0.429 7.921 8.360 -0.016 0.000 0.446 19 S N 3.588 119.306 115.700 0.031 0.000 2.498 19 S HA 0.129 4.770 4.470 0.069 -0.130 0.314 19 S C -0.353 174.267 174.600 0.033 0.000 1.141 19 S CA 0.262 58.507 58.200 0.074 0.000 1.087 19 S CB -0.490 62.801 63.200 0.152 0.000 1.178 19 S HN 0.283 8.624 8.310 0.051 0.000 0.533 20 V N 6.317 126.194 119.914 -0.062 0.000 2.394 20 V HA 0.117 4.168 4.120 -0.115 0.000 0.282 20 V C -0.821 175.213 176.094 -0.100 0.000 1.031 20 V CA -0.746 61.468 62.300 -0.143 0.000 0.881 20 V CB 1.760 33.363 31.823 -0.366 0.000 0.982 20 V HN 0.148 8.303 8.190 -0.059 0.000 0.451 21 K N 5.955 126.207 120.400 -0.247 0.000 2.118 21 K HA -0.008 3.989 4.320 -0.538 0.000 0.240 21 K C 0.712 177.298 176.600 -0.023 0.000 1.035 21 K CA 0.216 56.268 56.287 -0.392 0.000 0.899 21 K CB 0.980 33.081 32.500 -0.665 0.000 1.085 21 K HN 0.512 8.623 8.250 -0.231 0.000 0.498 22 K N 0.939 121.389 120.400 0.084 0.000 1.991 22 K HA -0.371 4.180 4.320 0.384 0.000 0.212 22 K C 2.179 178.814 176.600 0.058 0.000 1.049 22 K CA 3.850 60.279 56.287 0.237 0.000 0.932 22 K CB -0.193 32.461 32.500 0.258 0.000 0.717 22 K HN -0.176 8.027 8.250 -0.077 0.000 0.441 23 I N -5.409 115.163 120.570 0.003 0.000 2.493 23 I HA -0.240 3.938 4.170 0.014 0.000 0.254 23 I C 1.761 177.866 176.117 -0.021 0.000 1.160 23 I CA 2.353 63.648 61.300 -0.007 0.000 1.445 23 I CB -0.574 37.415 38.000 -0.020 0.000 1.086 23 I HN -0.163 8.033 8.210 -0.024 0.000 0.433 24 Q N 0.046 119.814 119.800 -0.053 0.000 2.167 24 Q HA -0.283 4.042 4.340 -0.025 0.000 0.202 24 Q C 2.384 178.373 176.000 -0.018 0.000 0.970 24 Q CA 2.789 58.566 55.803 -0.043 0.000 0.855 24 Q CB -0.930 27.759 28.738 -0.081 0.000 0.911 24 Q HN -0.368 7.737 8.270 -0.084 0.114 0.438 25 V N -0.081 119.797 119.914 -0.062 0.000 2.236 25 V HA -0.697 3.340 4.120 -0.138 0.000 0.255 25 V C 1.476 177.564 176.094 -0.011 0.000 1.068 25 V CA 4.854 67.091 62.300 -0.105 0.000 1.044 25 V CB -0.533 31.146 31.823 -0.240 0.000 0.653 25 V HN 0.024 8.059 8.190 -0.070 0.113 0.448 26 E N -2.325 117.882 120.200 0.012 0.000 2.065 26 E HA -0.502 3.870 4.350 0.035 0.000 0.201 26 E C 2.560 179.173 176.600 0.022 0.000 1.016 26 E CA 3.294 59.709 56.400 0.026 0.000 0.818 26 E CB -0.717 28.996 29.700 0.023 0.000 0.749 26 E HN -0.084 8.284 8.360 0.012 0.000 0.453 27 K N -1.627 118.787 120.400 0.022 0.000 1.985 27 K HA -0.261 4.061 4.320 0.005 0.000 0.210 27 K C 2.454 179.069 176.600 0.026 0.000 1.047 27 K CA 2.221 58.519 56.287 0.018 0.000 0.932 27 K CB -0.350 32.160 32.500 0.016 0.000 0.716 27 K HN -0.450 7.739 8.250 0.018 0.072 0.439 28 H N 1.042 120.086 119.070 -0.044 0.000 2.252 28 H HA -0.447 4.087 4.556 -0.037 0.000 0.292 28 H C 2.444 177.744 175.328 -0.046 0.000 1.082 28 H CA 3.830 59.849 56.048 -0.048 0.000 1.229 28 H CB 0.077 29.799 29.762 -0.066 0.000 1.353 28 H HN 0.022 8.381 8.280 0.132 0.000 0.488 29 V N -1.874 118.093 119.914 0.088 0.000 2.311 29 V HA -0.502 3.817 4.120 0.051 -0.168 0.256 29 V C 2.006 178.077 176.094 -0.038 0.000 1.077 29 V CA 4.321 66.635 62.300 0.024 0.000 1.067 29 V CB -1.107 30.732 31.823 0.026 0.000 0.659 29 V HN 0.264 8.538 8.190 0.140 0.000 0.451 30 S N -2.479 113.199 115.700 -0.037 0.000 2.378 30 S HA -0.417 4.037 4.470 -0.027 0.000 0.229 30 S C 0.983 175.540 174.600 -0.073 0.000 1.052 30 S CA 3.026 61.200 58.200 -0.043 0.000 1.084 30 S CB -0.144 63.035 63.200 -0.034 0.000 0.950 30 S HN -0.355 7.849 8.310 -0.017 0.096 0.440 31 N N -1.661 116.962 118.700 -0.128 0.000 2.220 31 N HA -0.042 4.638 4.740 -0.099 0.000 0.182 31 N C 0.419 175.828 175.510 -0.169 0.000 1.023 31 N CA 1.597 54.557 53.050 -0.150 0.000 0.856 31 N CB 1.345 39.719 38.487 -0.189 0.000 0.997 31 N HN -0.540 7.666 8.380 -0.152 0.082 0.429 32 C N 2.396 121.535 119.300 -0.267 0.000 2.252 32 C HA 0.059 4.438 4.460 -0.134 0.000 0.342 32 C C -0.341 174.611 174.990 -0.063 0.000 1.110 32 C CA -0.470 58.440 59.018 -0.182 0.000 1.581 32 C CB -1.700 25.889 27.740 -0.252 0.000 2.087 32 C HN 0.104 7.996 8.230 -0.392 0.104 0.500 33 R N 5.820 126.296 120.500 -0.041 0.000 2.555 33 R HA 0.066 4.400 4.340 -0.009 0.000 0.272 33 R C -0.938 175.363 176.300 0.001 0.000 1.089 33 R CA 0.911 57.003 56.100 -0.014 0.000 1.126 33 R CB -0.422 29.870 30.300 -0.014 0.000 1.250 33 R HN 0.114 8.355 8.270 -0.048 0.000 0.551 34 N N -4.274 114.430 118.700 0.007 0.000 2.194 34 N HA 0.035 4.785 4.740 0.017 0.000 0.231 34 N C -0.823 174.697 175.510 0.017 0.000 1.247 34 N CA -0.835 52.224 53.050 0.015 0.000 0.884 34 N CB -0.376 38.118 38.487 0.013 0.000 1.146 34 N HN -0.215 8.056 8.380 0.005 0.112 0.516 35 C N 2.949 122.260 119.300 0.018 0.000 2.383 35 C HA -0.134 4.314 4.460 -0.019 0.000 0.350 35 C C 0.051 175.033 174.990 -0.014 0.000 1.173 35 C CA 1.461 60.475 59.018 -0.006 0.000 1.645 35 C CB -0.327 27.412 27.740 -0.003 0.000 2.221 35 C HN -0.454 7.790 8.230 0.023 0.000 0.528 36 E N 5.769 125.955 120.200 -0.023 0.000 2.175 36 E HA 0.117 4.498 4.350 0.053 0.000 0.195 36 E C -0.646 175.937 176.600 -0.028 0.000 0.934 36 E CA 0.892 57.303 56.400 0.019 0.000 0.870 36 E CB 1.217 30.957 29.700 0.068 0.000 0.838 36 E HN 0.290 8.624 8.360 -0.043 0.000 0.474 37 C N -2.475 116.710 119.300 -0.193 0.000 2.614 37 C HA 0.330 4.754 4.460 -0.238 -0.107 0.320 37 C C -2.120 172.677 174.990 -0.322 0.000 1.200 37 C CA -1.520 57.265 59.018 -0.388 0.000 1.700 37 C CB 1.893 28.993 27.740 -1.067 0.000 2.275 37 C HN -0.148 7.968 8.230 -0.190 0.000 0.492 38 L N 2.927 123.994 121.223 -0.260 0.000 2.371 38 L HA 0.627 4.999 4.340 -0.172 -0.135 0.262 38 L C -1.501 175.397 176.870 0.046 0.000 1.006 38 L CA -1.181 53.562 54.840 -0.162 0.000 0.818 38 L CB 4.849 46.695 42.059 -0.355 0.000 1.354 38 L HN 0.277 8.375 8.230 -0.221 0.000 0.415 39 S N -1.129 114.670 115.700 0.165 0.000 2.536 39 S HA 0.738 5.572 4.470 0.284 -0.194 0.287 39 S C -1.638 173.185 174.600 0.371 0.000 1.101 39 S CA -0.957 57.386 58.200 0.239 0.000 0.950 39 S CB 2.565 65.798 63.200 0.055 0.000 1.056 39 S HN -0.120 8.265 8.310 0.125 0.000 0.481 40 C N 6.365 125.861 119.300 0.326 0.000 2.246 40 C HA 0.573 5.064 4.460 -0.246 -0.179 0.329 40 C C 1.354 176.346 174.990 0.004 0.000 1.221 40 C CA -1.663 57.368 59.018 0.021 0.000 1.697 40 C CB -0.528 27.236 27.740 0.040 0.000 2.312 40 C HN 0.310 8.749 8.230 0.348 0.000 0.509 41 I N 3.656 124.204 120.570 -0.037 0.000 2.439 41 I HA -0.260 3.908 4.170 -0.003 0.000 0.251 41 I C 0.392 176.492 176.117 -0.028 0.000 1.139 41 I CA 2.459 63.748 61.300 -0.020 0.000 1.438 41 I CB 0.001 37.987 38.000 -0.024 0.000 1.085 41 I HN 0.421 8.586 8.210 -0.075 0.000 0.427 42 D N 0.101 120.476 120.400 -0.042 0.000 2.133 42 D HA -0.256 4.357 4.640 -0.045 0.000 0.192 42 D C 0.859 177.169 176.300 0.016 0.000 1.001 42 D CA 2.792 56.780 54.000 -0.021 0.000 0.844 42 D CB 0.331 41.127 40.800 -0.008 0.000 0.944 42 D HN 0.111 8.413 8.370 -0.077 0.021 0.447 43 C N -5.577 113.755 119.300 0.053 0.000 2.426 43 C HA 0.217 4.707 4.460 0.051 0.000 0.436 43 C C 0.132 175.151 174.990 0.047 0.000 1.380 43 C CA -1.485 57.575 59.018 0.069 0.000 2.446 43 C CB 2.611 30.429 27.740 0.131 0.000 2.794 43 C HN -0.621 7.646 8.230 0.061 0.000 0.559 44 G N 1.889 110.717 108.800 0.046 0.000 2.859 44 G HA2 -0.243 3.842 3.960 0.023 0.000 0.251 44 G HA3 -0.243 3.728 3.960 0.017 0.000 0.251 44 G C -1.575 173.322 174.900 -0.005 0.000 0.978 44 G CA -0.077 45.036 45.100 0.023 0.000 1.270 44 G HN -0.058 8.272 8.290 0.066 0.000 0.601 45 K N 0.981 121.364 120.400 -0.029 0.000 2.502 45 K HA 0.323 4.540 4.320 -0.171 0.000 0.257 45 K C -2.313 174.095 176.600 -0.321 0.000 0.938 45 K CA -2.101 54.058 56.287 -0.214 0.000 0.819 45 K CB 3.270 35.551 32.500 -0.364 0.000 1.333 45 K HN -0.477 7.798 8.250 0.042 0.000 0.434 46 D N 1.666 121.828 120.400 -0.396 0.000 2.225 46 D HA 0.228 4.866 4.640 -0.185 -0.110 0.248 46 D C -0.945 175.040 176.300 -0.524 0.000 1.096 46 D CA -0.443 53.376 54.000 -0.302 0.000 0.863 46 D CB 0.725 41.482 40.800 -0.072 0.000 1.156 46 D HN 0.025 8.195 8.370 -0.332 0.000 0.450 47 F N 2.549 122.478 119.950 -0.036 0.000 2.676 47 F HA 0.296 5.070 4.527 0.150 -0.157 0.371 47 F C -0.720 175.092 175.800 0.020 0.000 1.141 47 F CA -1.201 56.836 58.000 0.062 0.000 1.133 47 F CB 1.502 40.561 39.000 0.099 0.000 1.376 47 F HN 0.672 8.954 8.300 -0.030 0.000 0.491 48 W N 2.653 124.047 121.300 0.157 0.000 2.184 48 W HA -0.020 4.703 4.660 0.104 0.000 0.338 48 W C 0.947 177.551 176.519 0.140 0.000 1.257 48 W CA 1.401 58.814 57.345 0.114 0.000 1.243 48 W CB 0.582 30.076 29.460 0.056 0.000 1.122 48 W HN 0.384 8.899 8.180 0.559 0.000 0.585 49 G N 1.522 110.531 108.800 0.347 0.000 2.594 49 G HA2 -0.529 3.555 3.960 0.207 0.000 0.297 49 G HA3 -0.529 3.561 3.960 0.217 0.000 0.297 49 G C -0.692 174.357 174.900 0.248 0.000 1.273 49 G CA 0.927 46.173 45.100 0.245 0.000 0.974 49 G HN -0.317 8.187 8.290 0.358 0.000 0.552 50 D N 0.930 121.415 120.400 0.141 0.000 3.060 50 D HA -0.051 4.597 4.640 0.012 0.000 0.245 50 D C -1.137 175.092 176.300 -0.119 0.000 1.274 50 D CA -0.397 53.593 54.000 -0.016 0.000 0.864 50 D CB -1.123 39.642 40.800 -0.057 0.000 1.073 50 D HN 0.173 8.612 8.370 0.116 0.000 0.473 51 D N -0.083 120.355 120.400 0.063 0.000 2.201 51 D HA -0.157 4.526 4.640 0.072 0.000 0.209 51 D C 1.106 177.418 176.300 0.020 0.000 0.961 51 D CA 1.902 55.985 54.000 0.140 0.000 0.861 51 D CB 0.981 42.002 40.800 0.368 0.000 0.997 51 D HN -0.516 7.894 8.370 0.227 0.096 0.486 52 Y N -1.932 118.328 120.300 -0.066 0.000 2.219 52 Y HA -0.548 3.174 4.550 -1.380 0.000 0.283 52 Y C 1.141 176.817 175.900 -0.373 0.000 1.191 52 Y CA 2.028 59.769 58.100 -0.599 0.000 1.199 52 Y CB -1.361 36.639 38.460 -0.767 0.000 0.972 52 Y HN -0.196 8.311 8.280 0.379 0.000 0.527 53 K N -2.016 117.776 120.400 -1.014 0.000 2.000 53 K HA -0.521 3.438 4.320 -0.602 0.000 0.218 53 K C 2.155 178.604 176.600 -0.252 0.000 1.053 53 K CA 2.476 58.380 56.287 -0.638 0.000 0.946 53 K CB -0.677 31.480 32.500 -0.571 0.000 0.723 53 K HN -0.215 7.137 8.250 -1.450 0.028 0.446 54 S N -1.552 114.055 115.700 -0.156 0.000 2.380 54 S HA -0.307 4.138 4.470 -0.041 0.000 0.229 54 S C 0.838 175.447 174.600 0.016 0.000 1.043 54 S CA 2.217 60.399 58.200 -0.030 0.000 1.038 54 S CB 0.167 63.396 63.200 0.048 0.000 0.872 54 S HN -0.549 7.653 8.310 -0.180 0.000 0.456 55 H N 2.386 121.383 119.070 -0.122 0.000 3.253 55 H HA -0.173 4.402 4.556 0.032 0.000 0.250 55 H C 0.859 176.175 175.328 -0.020 0.000 1.051 55 H CA 1.087 57.078 56.048 -0.095 0.000 1.458 55 H CB -0.561 28.912 29.762 -0.483 0.000 1.549 55 H HN -0.802 7.372 8.280 -0.029 0.089 0.506 56 V N 3.078 122.859 119.914 -0.222 0.000 3.379 56 V HA 0.204 4.276 4.120 -0.080 0.000 0.249 56 V C -0.878 175.080 176.094 -0.226 0.000 1.184 56 V CA -0.768 61.440 62.300 -0.154 0.000 1.106 56 V CB 1.285 33.060 31.823 -0.079 0.000 0.826 56 V HN -0.370 7.697 8.190 -0.204 0.000 0.465 57 K N -1.657 118.526 120.400 -0.361 0.000 2.430 57 K HA 0.156 4.354 4.320 -0.203 0.000 0.268 57 K C -1.925 174.487 176.600 -0.314 0.000 1.043 57 K CA -1.170 54.962 56.287 -0.259 0.000 0.899 57 K CB 3.165 35.598 32.500 -0.111 0.000 1.472 57 K HN -0.610 7.383 8.250 -0.429 0.000 0.451 58 C N -0.503 118.747 119.300 -0.085 0.000 2.624 58 C HA 0.554 5.328 4.460 0.168 -0.213 0.263 58 C C -0.360 174.669 174.990 0.065 0.000 1.587 58 C CA -0.835 58.223 59.018 0.066 0.000 1.718 58 C CB -1.628 26.180 27.740 0.114 0.000 3.050 58 C HN 0.388 8.582 8.230 -0.059 0.000 0.517 59 I N 1.123 121.717 120.570 0.040 0.000 2.493 59 I HA 0.058 4.254 4.170 0.044 0.000 0.298 59 I C 0.007 176.155 176.117 0.052 0.000 0.998 59 I CA -0.614 60.710 61.300 0.039 0.000 1.137 59 I CB 1.478 39.489 38.000 0.019 0.000 1.310 59 I HN -0.577 7.582 8.210 0.015 0.061 0.445 60 S N 2.439 118.168 115.700 0.049 0.000 3.867 60 S HA -0.181 4.314 4.470 0.041 0.000 0.334 60 S C -0.667 173.972 174.600 0.065 0.000 1.069 60 S CA 0.312 58.542 58.200 0.049 0.000 0.977 60 S CB -0.266 62.959 63.200 0.042 0.000 0.889 60 S HN 0.309 8.645 8.310 0.044 0.000 0.484 61 E N 0.527 120.771 120.200 0.074 0.000 2.279 61 E HA 0.165 4.563 4.350 0.079 0.000 0.252 61 E C -0.043 176.600 176.600 0.072 0.000 0.894 61 E CA -0.370 56.081 56.400 0.085 0.000 0.785 61 E CB 1.534 31.307 29.700 0.122 0.000 1.237 61 E HN -0.227 8.175 8.360 0.069 0.000 0.418 62 G N 5.036 113.872 108.800 0.060 0.000 3.090 62 G HA2 -0.082 3.921 3.960 0.073 0.000 0.259 62 G HA3 -0.082 3.904 3.960 0.044 0.000 0.259 62 G C -0.388 174.562 174.900 0.083 0.000 0.797 62 G CA -0.077 45.061 45.100 0.064 0.000 2.032 62 G HN 0.567 8.887 8.290 0.051 0.000 0.614 63 Q N 0.720 120.570 119.800 0.083 0.000 2.134 63 Q HA -0.082 4.302 4.340 0.074 0.000 0.195 63 Q C 1.385 177.437 176.000 0.087 0.000 0.958 63 Q CA 0.678 56.527 55.803 0.077 0.000 0.840 63 Q CB 0.026 28.802 28.738 0.063 0.000 0.918 63 Q HN -0.164 8.087 8.270 0.080 0.067 0.467 64 K N 0.269 120.719 120.400 0.083 0.000 2.052 64 K HA -0.367 3.976 4.320 0.040 0.000 0.215 64 K C -0.351 176.297 176.600 0.080 0.000 1.053 64 K CA 1.944 58.270 56.287 0.066 0.000 0.934 64 K CB -0.098 32.440 32.500 0.063 0.000 0.717 64 K HN 0.150 8.447 8.250 0.079 0.000 0.450 65 Y N -0.252 120.056 120.300 0.012 0.000 2.537 65 Y HA -0.213 4.341 4.550 0.008 0.000 0.339 65 Y C -0.254 175.653 175.900 0.011 0.000 1.066 65 Y CA 1.063 59.169 58.100 0.010 0.000 1.357 65 Y CB 0.056 38.523 38.460 0.011 0.000 1.175 65 Y HN -0.396 8.030 8.280 0.238 -0.003 0.525 66 G N 4.572 113.439 108.800 0.111 0.000 2.456 66 G HA2 -0.209 3.833 3.960 0.136 0.000 0.204 66 G HA3 -0.209 3.864 3.960 0.188 0.000 0.204 66 G C -0.421 174.503 174.900 0.040 0.000 1.193 66 G CA -0.546 44.633 45.100 0.132 0.000 1.220 66 G HN -0.108 8.079 8.290 -0.171 0.000 0.565 67 G N 2.557 111.390 108.800 0.055 0.000 4.148 67 G HA2 -0.502 3.484 3.960 0.044 0.000 0.221 67 G HA3 -0.502 3.471 3.960 0.021 0.000 0.221 67 G C -0.405 174.513 174.900 0.030 0.000 1.373 67 G CA 0.106 45.227 45.100 0.036 0.000 0.940 67 G HN 0.273 8.609 8.290 0.077 0.000 0.610 68 K N 2.705 123.107 120.400 0.004 0.000 2.552 68 K HA -0.242 4.069 4.320 -0.016 0.000 0.276 68 K C 0.856 177.455 176.600 -0.001 0.000 0.960 68 K CA 0.738 57.016 56.287 -0.014 0.000 0.961 68 K CB -0.170 32.305 32.500 -0.042 0.000 0.902 68 K HN -0.354 7.824 8.250 -0.011 0.066 0.515 69 G N 0.983 109.754 108.800 -0.049 0.000 4.278 69 G HA2 -0.154 3.704 3.960 -0.169 0.000 0.160 69 G HA3 -0.154 3.852 3.960 0.077 0.000 0.160 69 G C -1.128 173.574 174.900 -0.329 0.000 2.002 69 G CA -0.130 44.915 45.100 -0.092 0.000 1.013 69 G HN 0.501 8.745 8.290 -0.076 0.000 0.315 70 Y N 1.457 121.761 120.300 0.007 0.000 2.396 70 Y HA 0.176 4.729 4.550 0.005 0.000 0.332 70 Y C -0.294 175.610 175.900 0.006 0.000 1.034 70 Y CA -0.728 57.376 58.100 0.007 0.000 1.057 70 Y CB 2.029 40.494 38.460 0.008 0.000 1.220 70 Y HN 0.005 8.389 8.280 0.173 0.000 0.440 71 E N 2.380 122.655 120.200 0.124 0.000 2.017 71 E HA -0.146 4.238 4.350 0.056 0.000 0.193 71 E C 0.400 177.053 176.600 0.088 0.000 0.997 71 E CA 0.597 57.043 56.400 0.077 0.000 0.804 71 E CB 0.133 29.862 29.700 0.047 0.000 0.757 71 E HN 0.412 8.832 8.360 0.099 0.000 0.448 72 A N 0.897 123.778 122.820 0.103 0.000 2.598 72 A HA -0.193 4.160 4.320 0.055 0.000 0.239 72 A C 0.156 177.779 177.584 0.064 0.000 1.032 72 A CA 1.425 53.506 52.037 0.073 0.000 0.760 72 A CB 0.394 19.433 19.000 0.065 0.000 0.946 72 A HN -0.184 8.042 8.150 0.127 0.000 0.512 73 K N 3.382 123.810 120.400 0.047 0.000 2.418 73 K HA 0.013 4.362 4.320 0.049 0.000 0.208 73 K C 0.305 176.930 176.600 0.041 0.000 1.261 73 K CA -0.239 56.075 56.287 0.045 0.000 0.874 73 K CB 0.538 33.063 32.500 0.043 0.000 1.451 73 K HN 0.234 8.508 8.250 0.041 0.000 0.466 74 S N 0.489 116.212 115.700 0.039 0.000 2.599 74 S HA -0.116 4.386 4.470 0.052 0.000 0.303 74 S C -0.063 174.557 174.600 0.034 0.000 1.267 74 S CA 0.483 58.707 58.200 0.041 0.000 1.055 74 S CB 0.583 63.803 63.200 0.033 0.000 0.790 74 S HN -0.329 8.003 8.310 0.036 0.000 0.500 75 G N 2.425 111.250 108.800 0.042 0.000 2.634 75 G HA2 0.049 4.017 3.960 0.013 0.000 0.309 75 G HA3 0.049 4.019 3.960 0.016 0.000 0.309 75 G C -2.934 171.985 174.900 0.031 0.000 1.299 75 G CA -0.460 44.655 45.100 0.025 0.000 0.798 75 G HN 0.107 8.434 8.290 0.061 0.000 0.490 76 P HA 0.225 4.652 4.420 0.011 0.000 0.271 76 P C -0.337 176.961 177.300 -0.002 0.000 1.233 76 P CA -0.316 62.785 63.100 0.001 0.000 0.764 76 P CB 1.104 32.791 31.700 -0.021 0.000 0.825 77 S N 2.328 118.041 115.700 0.021 0.000 2.393 77 S HA -0.344 4.197 4.470 0.119 0.000 0.234 77 S C 0.728 175.243 174.600 -0.140 0.000 1.064 77 S CA 1.760 59.971 58.200 0.019 0.000 1.088 77 S CB 0.124 63.354 63.200 0.049 0.000 0.939 77 S HN 0.234 8.563 8.310 0.033 0.000 0.448 78 S N 1.007 116.635 115.700 -0.120 0.000 2.560 78 S HA -0.037 4.299 4.470 -0.224 0.000 0.323 78 S C -0.266 174.226 174.600 -0.180 0.000 1.191 78 S CA -0.375 57.726 58.200 -0.165 0.000 1.231 78 S CB -0.196 62.942 63.200 -0.103 0.000 1.224 78 S HN -0.276 7.987 8.310 -0.069 0.005 0.545 79 G N 0.000 108.629 108.800 -0.285 0.000 5.446 79 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 79 G HA3 0.000 3.802 3.960 -0.264 0.000 0.244 79 G CA 0.000 44.961 45.100 -0.231 0.000 0.502 79 G HN 0.000 8.034 8.290 -0.426 0.000 0.925