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 2dt6_1_A DATA FIRST_RESID 47 DATA SEQUENCE GEVRNIVDKT ASFVARNGPE FEARIRQNEI NNPKFNFLNP NDPYHAYYRH DATA SEQUENCE KVSEFKEGKA QEPS 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 47 G HA2 0.000 nan 3.960 nan 0.000 0.244 47 G HA3 0.000 3.926 3.960 -0.057 0.000 0.244 47 G C 0.000 174.850 174.900 -0.083 0.000 0.946 47 G CA 0.000 45.068 45.100 -0.054 0.000 0.502 48 E N 5.671 125.813 120.200 -0.096 0.000 2.031 48 E HA -0.226 4.064 4.350 -0.100 0.000 0.193 48 E C 0.816 177.299 176.600 -0.196 0.000 0.994 48 E CA 3.167 59.496 56.400 -0.120 0.000 0.800 48 E CB 0.195 29.836 29.700 -0.097 0.000 0.752 48 E HN 0.405 8.717 8.360 -0.079 0.000 0.447 49 V N -1.090 118.668 119.914 -0.260 0.000 2.252 49 V HA -0.440 3.437 4.120 -0.406 0.000 0.249 49 V C 1.537 177.376 176.094 -0.425 0.000 1.056 49 V CA 3.753 65.799 62.300 -0.423 0.000 1.022 49 V CB -0.505 30.964 31.823 -0.589 0.000 0.641 49 V HN 0.441 8.500 8.190 -0.218 0.000 0.445 50 R N -1.787 118.535 120.500 -0.296 0.000 2.115 50 R HA -0.316 4.080 4.340 0.094 0.000 0.230 50 R C 2.211 178.496 176.300 -0.024 0.000 1.111 50 R CA 3.453 59.520 56.100 -0.054 0.000 0.976 50 R CB -0.592 29.710 30.300 0.003 0.000 0.870 50 R HN 0.103 8.197 8.270 -0.293 0.000 0.445 51 N N 0.029 118.677 118.700 -0.087 0.000 2.135 51 N HA -0.230 4.509 4.740 -0.002 0.000 0.186 51 N C 1.745 177.178 175.510 -0.127 0.000 1.027 51 N CA 3.918 56.930 53.050 -0.063 0.000 0.849 51 N CB 0.296 38.751 38.487 -0.053 0.000 1.002 51 N HN -0.448 7.760 8.380 -0.119 0.101 0.425 52 I N 1.633 122.057 120.570 -0.243 0.000 2.315 52 I HA -0.388 3.660 4.170 -0.204 0.000 0.248 52 I C 1.380 177.223 176.117 -0.457 0.000 1.117 52 I CA 3.352 64.451 61.300 -0.336 0.000 1.404 52 I CB 0.070 37.811 38.000 -0.432 0.000 1.071 52 I HN 0.439 8.493 8.210 -0.259 0.000 0.419 53 V N 0.958 120.526 119.914 -0.576 0.000 2.237 53 V HA -0.729 3.010 4.120 -0.635 0.000 0.245 53 V C 1.110 177.155 176.094 -0.082 0.000 1.046 53 V CA 5.670 67.729 62.300 -0.403 0.000 1.007 53 V CB -0.182 31.514 31.823 -0.212 0.000 0.638 53 V HN -0.001 7.879 8.190 -0.517 0.000 0.445 54 D N -0.790 119.573 120.400 -0.061 0.000 2.106 54 D HA -0.399 4.266 4.640 0.042 0.000 0.191 54 D C 2.116 178.351 176.300 -0.110 0.000 0.997 54 D CA 3.874 57.891 54.000 0.027 0.000 0.834 54 D CB -0.006 40.885 40.800 0.152 0.000 0.956 54 D HN 0.025 8.271 8.370 -0.031 0.106 0.448 55 K N -1.520 118.829 120.400 -0.086 0.000 2.025 55 K HA -0.342 3.872 4.320 -0.177 0.000 0.207 55 K C 2.493 179.040 176.600 -0.089 0.000 1.049 55 K CA 3.589 59.808 56.287 -0.112 0.000 0.933 55 K CB 0.123 32.596 32.500 -0.044 0.000 0.714 55 K HN 0.006 8.223 8.250 -0.056 0.000 0.438 56 T N 2.303 116.885 114.554 0.047 0.000 2.746 56 T HA -0.409 4.076 4.350 0.226 0.000 0.267 56 T C 1.647 176.482 174.700 0.224 0.000 1.039 56 T CA 4.472 66.730 62.100 0.263 0.000 1.142 56 T CB -0.115 69.084 68.868 0.552 0.000 0.866 56 T HN 0.099 8.233 8.240 0.014 0.114 0.444 57 A N 1.319 124.151 122.820 0.020 0.000 1.908 57 A HA -0.278 3.799 4.320 -0.405 0.000 0.218 57 A C 1.601 178.888 177.584 -0.495 0.000 1.181 57 A CA 2.943 54.735 52.037 -0.409 0.000 0.627 57 A CB -0.971 17.608 19.000 -0.701 0.000 0.818 57 A HN 0.503 8.568 8.150 0.041 0.109 0.445 58 S N -0.560 114.597 115.700 -0.905 0.000 2.353 58 S HA -0.402 3.128 4.470 -1.568 0.000 0.222 58 S C 1.924 176.280 174.600 -0.405 0.000 1.035 58 S CA 3.639 61.129 58.200 -1.182 0.000 1.025 58 S CB 0.001 62.388 63.200 -1.355 0.000 0.902 58 S HN -0.251 7.455 8.310 -0.888 0.071 0.440 59 F N 2.298 122.052 119.950 -0.326 0.000 2.134 59 F HA -0.325 4.059 4.527 -0.239 0.000 0.299 59 F C 1.407 177.094 175.800 -0.188 0.000 1.097 59 F CA 3.912 61.776 58.000 -0.225 0.000 1.264 59 F CB 0.439 39.344 39.000 -0.158 0.000 1.001 59 F HN -0.404 7.878 8.300 -0.031 0.000 0.479 60 V N -1.407 118.568 119.914 0.102 0.000 2.667 60 V HA -0.469 3.855 4.120 0.198 -0.086 0.252 60 V C 1.938 178.023 176.094 -0.015 0.000 1.065 60 V CA 3.435 65.815 62.300 0.133 0.000 1.083 60 V CB -0.155 31.839 31.823 0.284 0.000 0.692 60 V HN 0.073 8.357 8.190 0.157 0.000 0.468 61 A N -0.321 122.432 122.820 -0.112 0.000 1.929 61 A HA -0.193 4.091 4.320 -0.060 0.000 0.216 61 A C 1.841 179.357 177.584 -0.113 0.000 1.176 61 A CA 2.788 54.765 52.037 -0.099 0.000 0.628 61 A CB -0.583 18.360 19.000 -0.094 0.000 0.816 61 A HN 0.139 7.961 8.150 -0.168 0.227 0.444 62 R N -2.375 118.003 120.500 -0.204 0.000 2.052 62 R HA -0.190 4.062 4.340 -0.147 0.000 0.226 62 R C 2.027 178.171 176.300 -0.261 0.000 1.145 62 R CA 2.270 58.230 56.100 -0.234 0.000 0.952 62 R CB 0.237 30.347 30.300 -0.317 0.000 0.847 62 R HN -0.039 7.995 8.270 -0.257 0.081 0.431 63 N N -2.871 115.576 118.700 -0.421 0.000 2.515 63 N HA -0.066 4.506 4.740 -0.280 0.000 0.185 63 N C -0.022 175.490 175.510 0.003 0.000 1.109 63 N CA 0.836 53.677 53.050 -0.349 0.000 0.903 63 N CB 1.340 39.269 38.487 -0.930 0.000 0.969 63 N HN -0.201 7.817 8.380 -0.604 0.000 0.450 64 G N -0.985 107.827 108.800 0.019 0.000 2.663 64 G HA2 -0.175 3.811 3.960 0.043 0.000 0.686 64 G HA3 -0.175 3.845 3.960 0.100 0.000 0.686 64 G C -2.163 172.838 174.900 0.169 0.000 1.288 64 G CA -0.713 44.441 45.100 0.089 0.000 0.836 64 G HN -0.618 7.586 8.290 -0.059 0.051 0.584 65 P HA -0.139 4.387 4.420 0.176 0.000 0.234 65 P C 0.448 177.826 177.300 0.129 0.000 1.167 65 P CA 1.021 64.205 63.100 0.140 0.000 0.763 65 P CB 0.033 31.794 31.700 0.101 0.000 0.835 66 E N -0.588 119.679 120.200 0.112 0.000 2.204 66 E HA -0.270 4.071 4.350 -0.015 0.000 0.195 66 E C 2.283 178.816 176.600 -0.112 0.000 0.990 66 E CA 2.478 58.879 56.400 0.001 0.000 0.821 66 E CB -1.485 28.206 29.700 -0.015 0.000 0.750 66 E HN 0.354 8.722 8.360 0.141 0.077 0.477 67 F N -0.125 119.873 119.950 0.081 0.000 2.367 67 F HA -0.150 4.441 4.527 0.106 0.000 0.298 67 F C 1.671 177.543 175.800 0.119 0.000 1.094 67 F CA 3.733 61.808 58.000 0.126 0.000 1.409 67 F CB 0.184 39.317 39.000 0.223 0.000 1.064 67 F HN -0.191 8.325 8.300 0.402 0.026 0.528 68 E N 1.011 121.358 120.200 0.246 0.000 2.077 68 E HA -0.461 4.037 4.350 0.248 0.000 0.193 68 E C 1.727 178.368 176.600 0.069 0.000 0.989 68 E CA 3.335 59.852 56.400 0.195 0.000 0.800 68 E CB -0.230 29.601 29.700 0.217 0.000 0.746 68 E HN -0.558 7.792 8.360 0.246 0.157 0.452 69 A N -0.801 122.033 122.820 0.022 0.000 1.873 69 A HA -0.325 3.983 4.320 -0.020 0.000 0.215 69 A C 1.999 179.537 177.584 -0.078 0.000 1.186 69 A CA 3.291 55.309 52.037 -0.031 0.000 0.616 69 A CB -0.570 18.405 19.000 -0.040 0.000 0.823 69 A HN -0.639 7.528 8.150 0.036 0.006 0.442 70 R N -0.943 119.481 120.500 -0.127 0.000 2.088 70 R HA -0.356 3.889 4.340 -0.160 0.000 0.232 70 R C 2.629 178.850 176.300 -0.131 0.000 1.136 70 R CA 3.609 59.609 56.100 -0.167 0.000 0.926 70 R CB -0.144 29.973 30.300 -0.305 0.000 0.837 70 R HN -0.759 7.420 8.270 -0.152 0.000 0.429 71 I N -1.134 119.389 120.570 -0.079 0.000 2.151 71 I HA -0.585 3.439 4.170 -0.242 0.000 0.243 71 I C 1.782 177.757 176.117 -0.236 0.000 1.080 71 I CA 3.782 64.991 61.300 -0.152 0.000 1.339 71 I CB -0.323 37.688 38.000 0.019 0.000 1.039 71 I HN 0.177 8.386 8.210 -0.001 0.000 0.409 72 R N -0.765 119.651 120.500 -0.140 0.000 2.083 72 R HA -0.488 3.747 4.340 -0.175 0.000 0.237 72 R C 2.132 178.345 176.300 -0.144 0.000 1.137 72 R CA 3.442 59.455 56.100 -0.145 0.000 0.951 72 R CB -0.052 30.190 30.300 -0.097 0.000 0.851 72 R HN -0.102 8.013 8.270 -0.077 0.108 0.434 73 Q N -4.115 115.610 119.800 -0.125 0.000 2.311 73 Q HA -0.186 4.096 4.340 -0.096 0.000 0.203 73 Q C 1.960 177.881 176.000 -0.132 0.000 0.954 73 Q CA 2.014 57.751 55.803 -0.111 0.000 0.885 73 Q CB -0.339 28.344 28.738 -0.091 0.000 0.963 73 Q HN 0.166 8.368 8.270 -0.114 0.000 0.471 74 N N -2.347 116.247 118.700 -0.178 0.000 2.409 74 N HA -0.067 4.583 4.740 -0.149 0.000 0.179 74 N C 0.709 176.073 175.510 -0.243 0.000 1.032 74 N CA 2.102 55.033 53.050 -0.198 0.000 0.898 74 N CB 0.715 39.064 38.487 -0.230 0.000 0.971 74 N HN -0.018 8.110 8.380 -0.193 0.137 0.441 75 E N -2.862 117.158 120.200 -0.301 0.000 2.876 75 E HA 0.183 4.414 4.350 -0.197 0.000 0.208 75 E C 0.171 176.696 176.600 -0.126 0.000 0.981 75 E CA -1.380 54.853 56.400 -0.278 0.000 1.174 75 E CB -0.315 28.978 29.700 -0.679 0.000 1.047 75 E HN -0.487 7.665 8.360 -0.302 0.027 0.477 76 I N -0.183 120.321 120.570 -0.110 0.000 2.194 76 I HA -0.473 3.683 4.170 -0.072 -0.029 0.246 76 I C 0.467 176.563 176.117 -0.036 0.000 1.093 76 I CA 2.173 63.432 61.300 -0.070 0.000 1.355 76 I CB 0.203 38.162 38.000 -0.069 0.000 1.046 76 I HN -0.725 7.407 8.210 -0.130 0.000 0.413 77 N N -2.492 116.190 118.700 -0.030 0.000 2.416 77 N HA -0.114 4.620 4.740 -0.009 0.000 0.177 77 N C -0.525 174.993 175.510 0.013 0.000 1.036 77 N CA 0.848 53.892 53.050 -0.010 0.000 0.901 77 N CB -0.027 38.452 38.487 -0.013 0.000 0.976 77 N HN 0.013 8.355 8.380 -0.045 0.011 0.444 78 N N 2.034 120.751 118.700 0.029 0.000 2.442 78 N HA 0.207 4.985 4.740 0.064 0.000 0.265 78 N C -0.678 174.898 175.510 0.111 0.000 1.138 78 N CA -2.888 50.211 53.050 0.081 0.000 0.956 78 N CB 0.685 39.247 38.487 0.125 0.000 1.067 78 N HN -0.524 7.699 8.380 0.006 0.160 0.474 79 P HA -0.052 4.409 4.420 0.068 0.000 0.226 79 P C 1.061 178.420 177.300 0.097 0.000 1.153 79 P CA 1.391 64.538 63.100 0.079 0.000 0.777 79 P CB 0.127 31.862 31.700 0.058 0.000 0.794 80 K N -1.188 119.285 120.400 0.123 0.000 2.280 80 K HA -0.210 4.111 4.320 0.003 0.000 0.202 80 K C 0.271 176.807 176.600 -0.106 0.000 1.047 80 K CA 2.417 58.723 56.287 0.032 0.000 0.942 80 K CB -0.146 32.384 32.500 0.050 0.000 0.739 80 K HN -0.340 8.263 8.250 0.153 -0.261 0.457 81 F N -5.907 114.035 119.950 -0.014 0.000 2.683 81 F HA 0.284 4.406 4.527 -0.675 0.000 0.306 81 F C 0.010 175.515 175.800 -0.492 0.000 1.102 81 F CA -0.717 57.054 58.000 -0.381 0.000 1.244 81 F CB 1.084 39.893 39.000 -0.318 0.000 1.029 81 F HN -0.571 7.866 8.300 0.294 0.040 0.545 82 N N 2.991 121.662 118.700 -0.048 0.000 2.272 82 N HA -0.348 4.364 4.740 -0.046 0.000 0.185 82 N C 1.295 176.785 175.510 -0.033 0.000 1.014 82 N CA 2.911 55.946 53.050 -0.024 0.000 0.870 82 N CB -1.094 37.425 38.487 0.052 0.000 0.975 82 N HN -0.181 8.105 8.380 0.054 0.127 0.433 83 F N -0.556 119.415 119.950 0.034 0.000 2.192 83 F HA -0.276 4.326 4.527 0.126 0.000 0.301 83 F C 1.129 176.961 175.800 0.053 0.000 1.079 83 F CA 1.792 59.822 58.000 0.049 0.000 1.303 83 F CB -1.481 37.504 39.000 -0.024 0.000 1.024 83 F HN -0.440 7.928 8.300 0.150 0.022 0.494 84 L N -2.702 118.146 121.223 -0.625 0.000 2.275 84 L HA -0.337 3.735 4.340 -0.447 0.000 0.215 84 L C -0.049 176.838 176.870 0.029 0.000 1.119 84 L CA 1.320 55.920 54.840 -0.400 0.000 0.790 84 L CB -0.540 41.208 42.059 -0.518 0.000 0.919 84 L HN -0.581 6.832 8.230 -1.147 0.129 0.443 85 N N -1.335 117.356 118.700 -0.013 0.000 2.508 85 N HA 0.255 4.927 4.740 -0.114 0.000 0.285 85 N C -1.304 174.012 175.510 -0.323 0.000 1.144 85 N CA -1.473 51.513 53.050 -0.106 0.000 0.978 85 N CB 0.719 39.153 38.487 -0.089 0.000 1.180 85 N HN -0.549 7.625 8.380 -0.062 0.168 0.484 86 P HA -0.028 3.554 4.420 -1.398 0.000 0.234 86 P C -0.642 176.523 177.300 -0.225 0.000 1.167 86 P CA 1.307 63.966 63.100 -0.734 0.000 0.763 86 P CB -0.080 31.338 31.700 -0.469 0.000 0.835 87 N N -2.687 115.938 118.700 -0.124 0.000 2.453 87 N HA -0.092 4.630 4.740 -0.031 0.000 0.183 87 N C -0.207 175.322 175.510 0.032 0.000 1.041 87 N CA 1.039 54.070 53.050 -0.032 0.000 0.900 87 N CB -0.131 38.342 38.487 -0.023 0.000 0.961 87 N HN 0.134 8.341 8.380 -0.153 0.082 0.443 88 D N -0.415 120.036 120.400 0.085 0.000 2.229 88 D HA 0.332 5.061 4.640 0.148 0.000 0.249 88 D C -0.539 175.890 176.300 0.215 0.000 1.027 88 D CA -2.419 51.688 54.000 0.179 0.000 0.923 88 D CB 1.411 42.365 40.800 0.256 0.000 1.174 88 D HN -0.635 7.723 8.370 0.061 0.049 0.443 89 P HA -0.068 4.393 4.420 0.069 0.000 0.219 89 P C 0.133 177.499 177.300 0.110 0.000 1.150 89 P CA 1.402 64.556 63.100 0.089 0.000 0.814 89 P CB 0.356 32.034 31.700 -0.037 0.000 0.787 90 Y N -4.903 115.514 120.300 0.194 0.000 2.490 90 Y HA -0.019 4.667 4.550 0.227 0.000 0.281 90 Y C 1.363 177.460 175.900 0.328 0.000 1.174 90 Y CA 0.137 58.388 58.100 0.250 0.000 1.295 90 Y CB -0.820 37.780 38.460 0.234 0.000 1.062 90 Y HN -0.178 8.461 8.280 0.598 0.000 0.522 91 H N 2.584 121.870 119.070 0.359 0.000 2.319 91 H HA -0.446 4.428 4.556 0.336 -0.116 0.297 91 H C 1.476 176.996 175.328 0.321 0.000 1.097 91 H CA 4.183 60.412 56.048 0.303 0.000 1.285 91 H CB 0.272 30.148 29.762 0.190 0.000 1.368 91 H HN -0.566 7.813 8.280 0.476 0.186 0.495 92 A N -2.844 120.152 122.820 0.292 0.000 1.972 92 A HA -0.311 4.115 4.320 0.177 0.000 0.219 92 A C 1.749 179.480 177.584 0.244 0.000 1.169 92 A CA 2.564 54.732 52.037 0.219 0.000 0.635 92 A CB -1.081 18.036 19.000 0.194 0.000 0.810 92 A HN 0.254 8.613 8.150 0.349 0.000 0.446 93 Y N 0.032 120.444 120.300 0.186 0.000 2.145 93 Y HA -0.405 4.233 4.550 0.146 0.000 0.286 93 Y C 1.177 177.229 175.900 0.253 0.000 1.145 93 Y CA 2.251 60.475 58.100 0.208 0.000 1.148 93 Y CB -0.149 38.470 38.460 0.265 0.000 0.981 93 Y HN -0.671 7.748 8.280 0.449 0.131 0.507 94 Y N -0.123 120.139 120.300 -0.063 0.000 2.207 94 Y HA -0.547 3.794 4.550 -0.348 0.000 0.287 94 Y C 1.403 177.237 175.900 -0.111 0.000 1.156 94 Y CA 3.829 61.831 58.100 -0.163 0.000 1.182 94 Y CB 0.019 38.488 38.460 0.014 0.000 0.979 94 Y HN -0.163 8.353 8.280 0.393 0.000 0.521 95 R N -3.329 117.207 120.500 0.060 0.000 2.096 95 R HA -0.497 3.852 4.340 0.014 0.000 0.240 95 R C 2.295 178.575 176.300 -0.033 0.000 1.139 95 R CA 3.267 59.376 56.100 0.014 0.000 0.952 95 R CB -1.154 29.182 30.300 0.061 0.000 0.854 95 R HN -0.397 7.938 8.270 0.130 0.012 0.436 96 H N 0.054 119.066 119.070 -0.096 0.000 2.326 96 H HA -0.249 4.279 4.556 -0.046 0.000 0.301 96 H C 2.065 177.305 175.328 -0.145 0.000 1.081 96 H CA 3.569 59.567 56.048 -0.083 0.000 1.334 96 H CB -0.043 29.705 29.762 -0.023 0.000 1.385 96 H HN -0.728 7.633 8.280 0.142 0.005 0.504 97 K N -1.257 118.902 120.400 -0.402 0.000 2.059 97 K HA -0.395 3.635 4.320 -0.483 0.000 0.212 97 K C 2.283 178.740 176.600 -0.238 0.000 1.050 97 K CA 2.539 58.590 56.287 -0.395 0.000 0.927 97 K CB -1.176 31.101 32.500 -0.371 0.000 0.714 97 K HN -0.543 7.486 8.250 -0.272 0.059 0.447 98 V N -0.083 119.610 119.914 -0.368 0.000 2.231 98 V HA -0.396 3.570 4.120 -0.256 0.000 0.248 98 V C 2.352 178.373 176.094 -0.121 0.000 1.054 98 V CA 4.048 66.189 62.300 -0.264 0.000 1.015 98 V CB -0.996 30.651 31.823 -0.293 0.000 0.638 98 V HN -0.068 7.810 8.190 -0.519 0.000 0.444 99 S N -0.053 115.569 115.700 -0.130 0.000 2.383 99 S HA -0.390 4.047 4.470 -0.054 0.000 0.229 99 S C 2.500 177.034 174.600 -0.111 0.000 1.030 99 S CA 4.132 62.278 58.200 -0.089 0.000 1.002 99 S CB -0.255 62.907 63.200 -0.064 0.000 0.829 99 S HN -0.699 7.520 8.310 -0.152 0.000 0.467 100 E N 2.150 122.220 120.200 -0.217 0.000 2.047 100 E HA -0.228 3.999 4.350 -0.205 0.000 0.191 100 E C 2.334 178.835 176.600 -0.166 0.000 0.987 100 E CA 2.994 59.237 56.400 -0.261 0.000 0.799 100 E CB -0.424 28.960 29.700 -0.528 0.000 0.752 100 E HN -0.150 7.950 8.360 -0.315 0.071 0.449 101 F N -1.034 118.791 119.950 -0.208 0.000 2.171 101 F HA -0.355 4.096 4.527 -0.127 0.000 0.300 101 F C 2.342 178.072 175.800 -0.117 0.000 1.090 101 F CA 3.697 61.608 58.000 -0.148 0.000 1.293 101 F CB 0.097 39.008 39.000 -0.147 0.000 1.013 101 F HN 0.212 8.595 8.300 0.139 0.000 0.486 102 K N -1.621 118.820 120.400 0.067 0.000 2.057 102 K HA -0.349 3.982 4.320 0.018 0.000 0.207 102 K C 2.193 178.788 176.600 -0.010 0.000 1.049 102 K CA 2.842 59.136 56.287 0.013 0.000 0.931 102 K CB -0.172 32.322 32.500 -0.010 0.000 0.714 102 K HN -0.449 7.740 8.250 0.051 0.092 0.440 103 E N -3.115 117.066 120.200 -0.032 0.000 2.338 103 E HA -0.174 4.158 4.350 -0.030 0.000 0.197 103 E C 0.905 177.476 176.600 -0.049 0.000 1.007 103 E CA 1.041 57.416 56.400 -0.041 0.000 0.849 103 E CB 0.294 29.962 29.700 -0.054 0.000 0.774 103 E HN -0.364 7.892 8.360 -0.043 0.079 0.506 104 G N -0.437 108.327 108.800 -0.060 0.000 2.272 104 G HA2 -0.336 3.655 3.960 -0.076 0.000 0.280 104 G HA3 -0.336 3.597 3.960 -0.046 0.000 0.280 104 G C -0.193 174.643 174.900 -0.107 0.000 1.067 104 G CA 0.557 45.614 45.100 -0.072 0.000 0.902 104 G HN -0.300 7.777 8.290 -0.054 0.181 0.500 105 K N -2.638 117.671 120.400 -0.152 0.000 2.474 105 K HA 0.160 4.415 4.320 -0.108 0.000 0.202 105 K C 0.274 176.757 176.600 -0.195 0.000 1.248 105 K CA -0.665 55.539 56.287 -0.139 0.000 0.946 105 K CB 1.194 33.636 32.500 -0.096 0.000 1.102 105 K HN -0.327 7.815 8.250 -0.180 0.000 0.541 106 A N 1.396 124.020 122.820 -0.328 0.000 2.429 106 A HA -0.041 4.133 4.320 -0.244 0.000 0.242 106 A C -0.604 176.754 177.584 -0.376 0.000 1.088 106 A CA 0.417 52.213 52.037 -0.402 0.000 0.784 106 A CB 0.792 19.386 19.000 -0.675 0.000 1.038 106 A HN -0.508 7.417 8.150 -0.376 0.000 0.501 107 Q N 0.109 119.747 119.800 -0.269 0.000 2.322 107 Q HA 0.094 4.344 4.340 -0.150 0.000 0.256 107 Q C -0.210 175.688 176.000 -0.170 0.000 0.960 107 Q CA -0.536 55.167 55.803 -0.167 0.000 0.934 107 Q CB 0.060 28.754 28.738 -0.073 0.000 1.200 107 Q HN 0.145 8.282 8.270 -0.223 0.000 0.435 108 E N 5.732 125.858 120.200 -0.123 0.000 2.425 108 E HA -0.085 4.318 4.350 0.089 0.000 0.258 108 E C -0.885 175.750 176.600 0.058 0.000 1.151 108 E CA -1.298 55.115 56.400 0.021 0.000 0.958 108 E CB -0.360 29.382 29.700 0.070 0.000 0.968 108 E HN 0.320 8.611 8.360 -0.114 0.000 0.451 109 P HA 0.058 4.518 4.420 0.065 0.000 0.277 109 P C -1.557 175.771 177.300 0.046 0.000 1.276 109 P CA -0.162 62.983 63.100 0.075 0.000 0.788 109 P CB 1.171 32.921 31.700 0.083 0.000 1.114 110 S N 0.000 115.719 115.700 0.032 0.000 2.498 110 S HA 0.000 4.483 4.470 0.022 0.000 0.327 110 S CA 0.000 58.213 58.200 0.021 0.000 1.107 110 S CB 0.000 63.209 63.200 0.016 0.000 0.593 110 S HN 0.000 8.329 8.310 0.032 0.000 0.517