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 2kei_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKPVTLYDVA EYAGVSYQTV SRVVNQASHV SAKTREKVEA AMAELNYIPN DATA SEQUENCE RCAQQLAGKQ SL 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 4.485 4.480 0.009 0.000 0.227 1 M C 0.000 176.308 176.300 0.014 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 K N 4.831 125.240 120.400 0.015 0.000 2.044 2 K HA 0.110 4.438 4.320 0.012 0.000 0.204 2 K C -1.609 175.006 176.600 0.025 0.000 1.049 2 K CA 0.772 57.068 56.287 0.016 0.000 0.945 2 K CB -1.009 31.498 32.500 0.012 0.000 0.724 2 K HN 0.288 8.546 8.250 0.014 0.000 0.440 3 P HA -0.010 4.438 4.420 0.047 0.000 0.275 3 P C -0.801 176.549 177.300 0.083 0.000 1.227 3 P CA -0.643 62.489 63.100 0.053 0.000 0.781 3 P CB 0.570 32.301 31.700 0.052 0.000 0.906 4 V N 3.238 123.224 119.914 0.120 0.000 3.051 4 V HA -0.079 4.090 4.120 0.083 0.000 0.306 4 V C 0.113 176.348 176.094 0.234 0.000 1.083 4 V CA 0.596 62.985 62.300 0.149 0.000 1.104 4 V CB 0.760 32.685 31.823 0.169 0.000 1.027 4 V HN 0.446 8.705 8.190 0.114 0.000 0.483 5 T N -2.429 112.186 114.554 0.101 0.000 2.916 5 T HA 0.415 4.934 4.350 0.282 0.000 0.292 5 T C 0.309 174.843 174.700 -0.277 0.000 1.055 5 T CA -2.597 59.557 62.100 0.091 0.000 1.009 5 T CB 3.400 72.358 68.868 0.151 0.000 1.118 5 T HN -0.233 8.206 8.240 0.023 -0.185 0.497 6 L N 2.217 123.253 121.223 -0.311 0.000 2.187 6 L HA -0.329 3.405 4.340 -1.011 0.000 0.213 6 L C 1.056 177.784 176.870 -0.237 0.000 1.100 6 L CA 3.053 57.610 54.840 -0.472 0.000 0.765 6 L CB 0.011 41.975 42.059 -0.158 0.000 0.904 6 L HN 0.751 8.992 8.230 0.019 0.000 0.437 7 Y N -2.862 117.396 120.300 -0.070 0.000 2.242 7 Y HA -0.479 4.116 4.550 0.074 0.000 0.291 7 Y C 2.064 177.940 175.900 -0.039 0.000 1.137 7 Y CA 3.914 62.007 58.100 -0.013 0.000 1.181 7 Y CB -0.560 37.873 38.460 -0.044 0.000 0.989 7 Y HN -0.724 7.629 8.280 0.182 0.036 0.527 8 D N -0.636 119.799 120.400 0.059 0.000 2.144 8 D HA -0.235 4.448 4.640 0.072 0.000 0.200 8 D C 2.237 178.537 176.300 0.001 0.000 0.978 8 D CA 3.973 57.987 54.000 0.022 0.000 0.833 8 D CB -0.124 40.663 40.800 -0.021 0.000 0.961 8 D HN -0.663 7.594 8.370 0.030 0.130 0.470 9 V N 0.834 120.674 119.914 -0.124 0.000 2.358 9 V HA -0.400 3.700 4.120 -0.034 0.000 0.246 9 V C 1.507 177.604 176.094 0.005 0.000 1.047 9 V CA 3.863 66.102 62.300 -0.102 0.000 1.035 9 V CB -0.658 30.991 31.823 -0.291 0.000 0.658 9 V HN -0.572 7.365 8.190 -0.234 0.112 0.452 10 A N -0.101 122.709 122.820 -0.016 0.000 1.858 10 A HA -0.359 3.964 4.320 0.005 0.000 0.216 10 A C 1.733 179.355 177.584 0.063 0.000 1.190 10 A CA 3.539 55.589 52.037 0.022 0.000 0.617 10 A CB -0.824 18.196 19.000 0.034 0.000 0.827 10 A HN 0.040 8.155 8.150 -0.059 0.000 0.443 11 E N -0.272 119.982 120.200 0.091 0.000 2.058 11 E HA -0.342 4.050 4.350 0.071 0.000 0.194 11 E C 2.075 178.731 176.600 0.094 0.000 0.997 11 E CA 2.470 58.925 56.400 0.092 0.000 0.801 11 E CB -0.403 29.360 29.700 0.104 0.000 0.746 11 E HN -0.555 7.862 8.360 0.096 0.000 0.450 12 Y N -0.177 120.123 120.300 0.002 0.000 2.114 12 Y HA -0.402 4.150 4.550 0.004 0.000 0.284 12 Y C 1.785 177.685 175.900 0.000 0.000 1.143 12 Y CA 3.013 61.113 58.100 0.000 0.000 1.135 12 Y CB 0.230 38.688 38.460 -0.004 0.000 0.980 12 Y HN -0.355 8.067 8.280 0.236 0.000 0.499 13 A N -5.243 117.648 122.820 0.117 0.000 2.121 13 A HA -0.208 4.120 4.320 0.014 0.000 0.218 13 A C -0.212 177.357 177.584 -0.025 0.000 1.154 13 A CA 0.723 52.782 52.037 0.037 0.000 0.679 13 A CB 0.425 19.466 19.000 0.069 0.000 0.795 13 A HN -0.290 7.968 8.150 0.181 0.000 0.458 14 G N -2.985 105.802 108.800 -0.021 0.000 2.291 14 G HA2 -0.250 3.697 3.960 -0.021 0.000 0.271 14 G HA3 -0.250 3.682 3.960 -0.046 0.000 0.271 14 G C -0.539 174.357 174.900 -0.007 0.000 1.099 14 G CA 0.360 45.444 45.100 -0.026 0.000 0.919 14 G HN -0.627 7.504 8.290 0.005 0.161 0.496 15 V N -5.819 114.100 119.914 0.008 0.000 3.158 15 V HA 0.742 4.863 4.120 0.003 0.000 0.311 15 V C -0.958 175.149 176.094 0.021 0.000 1.181 15 V CA -3.162 59.142 62.300 0.007 0.000 1.054 15 V CB 3.035 34.858 31.823 -0.001 0.000 1.085 15 V HN -0.321 7.880 8.190 0.018 0.000 0.446 16 S N -0.181 115.528 115.700 0.016 0.000 2.593 16 S HA -0.059 4.452 4.470 0.069 0.000 0.269 16 S C 0.686 175.309 174.600 0.037 0.000 1.334 16 S CA -0.066 58.158 58.200 0.040 0.000 1.015 16 S CB 1.097 64.311 63.200 0.023 0.000 0.912 16 S HN 0.186 8.498 8.310 0.003 0.000 0.541 17 Y N 2.923 123.198 120.300 -0.042 0.000 2.574 17 Y HA -0.273 4.190 4.550 -0.145 0.000 0.294 17 Y C 0.875 176.695 175.900 -0.133 0.000 1.142 17 Y CA 3.073 61.102 58.100 -0.119 0.000 1.314 17 Y CB -0.229 38.162 38.460 -0.116 0.000 0.991 17 Y HN 0.587 9.010 8.280 0.240 0.000 0.555 18 Q N -0.979 118.576 119.800 -0.408 0.000 2.250 18 Q HA -0.114 3.779 4.340 -0.746 0.000 0.200 18 Q C 1.965 177.810 176.000 -0.260 0.000 0.941 18 Q CA 2.753 58.284 55.803 -0.452 0.000 0.872 18 Q CB -0.727 27.867 28.738 -0.240 0.000 0.965 18 Q HN 0.225 8.334 8.270 -0.160 0.064 0.480 19 T N 4.095 118.557 114.554 -0.154 0.000 2.720 19 T HA -0.439 3.869 4.350 -0.071 0.000 0.268 19 T C 1.331 175.974 174.700 -0.095 0.000 1.037 19 T CA 5.553 67.599 62.100 -0.089 0.000 1.144 19 T CB -0.204 68.635 68.868 -0.047 0.000 0.864 19 T HN -0.713 7.359 8.240 -0.129 0.090 0.444 20 V N 1.436 121.279 119.914 -0.120 0.000 2.295 20 V HA -0.489 3.596 4.120 -0.057 0.000 0.246 20 V C 1.037 177.066 176.094 -0.108 0.000 1.049 20 V CA 3.609 65.849 62.300 -0.101 0.000 1.024 20 V CB -0.209 31.544 31.823 -0.116 0.000 0.648 20 V HN -0.688 7.419 8.190 -0.137 0.000 0.447 21 S N 0.326 115.912 115.700 -0.189 0.000 2.356 21 S HA -0.397 4.015 4.470 -0.097 0.000 0.223 21 S C 2.081 176.622 174.600 -0.098 0.000 1.032 21 S CA 4.274 62.382 58.200 -0.154 0.000 1.005 21 S CB -0.254 62.797 63.200 -0.248 0.000 0.867 21 S HN -0.763 7.372 8.310 -0.291 0.000 0.449 22 R N 1.310 121.745 120.500 -0.108 0.000 2.103 22 R HA -0.341 3.962 4.340 -0.061 0.000 0.242 22 R C 2.366 178.643 176.300 -0.037 0.000 1.142 22 R CA 3.593 59.655 56.100 -0.064 0.000 0.960 22 R CB -0.136 30.135 30.300 -0.049 0.000 0.858 22 R HN 0.346 8.414 8.270 -0.154 0.111 0.439 23 V N -1.060 118.835 119.914 -0.031 0.000 2.453 23 V HA -0.386 3.730 4.120 -0.007 0.000 0.247 23 V C 2.493 178.587 176.094 -0.001 0.000 1.048 23 V CA 3.636 65.930 62.300 -0.010 0.000 1.049 23 V CB -0.061 31.761 31.823 -0.001 0.000 0.672 23 V HN 0.061 8.123 8.190 -0.045 0.101 0.457 24 V N 0.784 120.699 119.914 0.001 0.000 2.515 24 V HA -0.392 3.746 4.120 0.031 0.000 0.250 24 V C 1.161 177.255 176.094 0.000 0.000 1.058 24 V CA 3.546 65.857 62.300 0.017 0.000 1.064 24 V CB 0.006 31.851 31.823 0.037 0.000 0.675 24 V HN -0.220 7.871 8.190 -0.013 0.091 0.461 25 N N -3.594 115.097 118.700 -0.015 0.000 2.336 25 N HA 0.085 4.815 4.740 -0.016 0.000 0.189 25 N C -1.349 174.147 175.510 -0.023 0.000 1.113 25 N CA 0.456 53.493 53.050 -0.021 0.000 0.858 25 N CB 0.505 38.972 38.487 -0.033 0.000 0.970 25 N HN -0.432 7.812 8.380 -0.024 0.122 0.471 26 Q N -4.332 115.458 119.800 -0.017 0.000 2.468 26 Q HA -0.453 3.881 4.340 -0.010 0.000 0.289 26 Q C -1.259 174.726 176.000 -0.026 0.000 1.299 26 Q CA 0.541 56.334 55.803 -0.016 0.000 0.838 26 Q CB -2.738 25.992 28.738 -0.013 0.000 1.195 26 Q HN -0.500 7.552 8.270 -0.013 0.210 0.456 27 A N -1.218 121.583 122.820 -0.032 0.000 2.448 27 A HA -0.085 4.192 4.320 -0.072 0.000 0.239 27 A C 0.169 177.729 177.584 -0.040 0.000 1.080 27 A CA 0.431 52.435 52.037 -0.054 0.000 0.779 27 A CB 1.063 20.029 19.000 -0.058 0.000 1.026 27 A HN -0.135 7.991 8.150 -0.028 0.007 0.499 28 S N -0.850 114.802 115.700 -0.080 0.000 2.496 28 S HA -0.171 4.295 4.470 -0.007 0.000 0.224 28 S C 1.036 175.680 174.600 0.073 0.000 0.996 28 S CA 1.976 60.157 58.200 -0.030 0.000 0.927 28 S CB 0.159 63.321 63.200 -0.063 0.000 0.774 28 S HN 0.226 8.446 8.310 -0.150 0.000 0.524 29 H N 2.758 121.817 119.070 -0.017 0.000 2.770 29 H HA 0.039 4.586 4.556 -0.015 0.000 0.315 29 H C -1.863 173.453 175.328 -0.020 0.000 1.127 29 H CA -0.728 55.309 56.048 -0.018 0.000 1.155 29 H CB -0.989 28.761 29.762 -0.021 0.000 1.397 29 H HN -0.008 8.209 8.280 -0.032 0.044 0.538 30 V N -0.112 119.856 119.914 0.091 0.000 2.686 30 V HA 0.052 4.194 4.120 0.037 0.000 0.306 30 V C -1.007 175.103 176.094 0.028 0.000 1.065 30 V CA -1.110 61.215 62.300 0.042 0.000 0.894 30 V CB 2.591 34.427 31.823 0.022 0.000 1.004 30 V HN -0.658 7.465 8.190 0.084 0.117 0.424 31 S N 5.992 121.702 115.700 0.017 0.000 2.603 31 S HA 0.102 4.580 4.470 0.013 0.000 0.268 31 S C 1.318 175.924 174.600 0.009 0.000 1.317 31 S CA -0.327 57.879 58.200 0.011 0.000 1.012 31 S CB 1.278 64.481 63.200 0.005 0.000 0.926 31 S HN 0.073 8.391 8.310 0.014 0.000 0.539 32 A N 5.166 127.991 122.820 0.008 0.000 1.865 32 A HA -0.313 4.012 4.320 0.009 0.000 0.217 32 A C 1.613 179.202 177.584 0.008 0.000 1.191 32 A CA 3.445 55.487 52.037 0.008 0.000 0.623 32 A CB -0.662 18.342 19.000 0.007 0.000 0.826 32 A HN 0.587 8.741 8.150 0.008 0.000 0.444 33 K N -2.126 118.278 120.400 0.006 0.000 2.001 33 K HA -0.304 4.179 4.320 0.007 -0.159 0.214 33 K C 2.051 178.655 176.600 0.007 0.000 1.050 33 K CA 3.551 59.842 56.287 0.006 0.000 0.934 33 K CB -1.134 31.368 32.500 0.003 0.000 0.718 33 K HN 0.254 8.507 8.250 0.005 0.000 0.443 34 T N -0.871 113.686 114.554 0.005 0.000 2.737 34 T HA -0.401 3.951 4.350 0.004 0.000 0.269 34 T C 1.638 176.343 174.700 0.008 0.000 1.040 34 T CA 4.260 66.363 62.100 0.004 0.000 1.142 34 T CB -0.937 67.931 68.868 0.001 0.000 0.861 34 T HN -0.038 8.204 8.240 0.004 0.000 0.456 35 R N 1.759 122.265 120.500 0.009 0.000 2.075 35 R HA -0.372 3.974 4.340 0.010 0.000 0.232 35 R C 1.968 178.278 176.300 0.018 0.000 1.126 35 R CA 3.488 59.595 56.100 0.012 0.000 0.963 35 R CB -0.042 30.265 30.300 0.010 0.000 0.858 35 R HN -0.190 7.984 8.270 0.009 0.101 0.435 36 E N -1.100 119.110 120.200 0.017 0.000 2.152 36 E HA -0.297 4.067 4.350 0.023 0.000 0.192 36 E C 2.140 178.758 176.600 0.029 0.000 0.983 36 E CA 2.771 59.184 56.400 0.022 0.000 0.818 36 E CB -0.256 29.455 29.700 0.018 0.000 0.758 36 E HN 0.019 8.314 8.360 0.014 0.073 0.467 37 K N 0.585 121.001 120.400 0.026 0.000 2.026 37 K HA -0.267 4.074 4.320 0.036 0.000 0.208 37 K C 2.280 178.910 176.600 0.049 0.000 1.048 37 K CA 3.454 59.761 56.287 0.033 0.000 0.929 37 K CB 0.003 32.515 32.500 0.019 0.000 0.713 37 K HN 0.201 8.251 8.250 0.019 0.212 0.439 38 V N -1.858 118.079 119.914 0.039 0.000 2.427 38 V HA -0.336 3.814 4.120 0.051 0.000 0.248 38 V C 2.261 178.391 176.094 0.061 0.000 1.051 38 V CA 3.732 66.058 62.300 0.044 0.000 1.048 38 V CB -0.535 31.301 31.823 0.021 0.000 0.666 38 V HN -0.448 7.759 8.190 0.028 0.000 0.456 39 E N -1.223 119.010 120.200 0.055 0.000 2.152 39 E HA -0.279 4.116 4.350 0.075 0.000 0.192 39 E C 1.075 177.713 176.600 0.065 0.000 0.983 39 E CA 2.489 58.925 56.400 0.060 0.000 0.818 39 E CB -0.127 29.598 29.700 0.042 0.000 0.758 39 E HN -0.668 7.718 8.360 0.043 0.000 0.467 40 A N -1.867 120.992 122.820 0.064 0.000 1.872 40 A HA -0.082 4.273 4.320 0.058 0.000 0.214 40 A C 2.070 179.710 177.584 0.092 0.000 1.187 40 A CA 2.405 54.484 52.037 0.071 0.000 0.614 40 A CB -0.171 18.871 19.000 0.070 0.000 0.826 40 A HN -0.347 7.731 8.150 0.059 0.108 0.442 41 A N -1.133 121.759 122.820 0.121 0.000 2.032 41 A HA -0.344 4.106 4.320 0.217 0.000 0.221 41 A C 1.778 179.391 177.584 0.049 0.000 1.165 41 A CA 2.919 55.046 52.037 0.150 0.000 0.645 41 A CB -0.942 18.184 19.000 0.210 0.000 0.807 41 A HN 0.069 8.288 8.150 0.114 0.000 0.453 42 M N -3.179 116.473 119.600 0.087 0.000 2.446 42 M HA -0.357 4.239 4.480 0.194 0.000 0.263 42 M C 1.858 178.206 176.300 0.080 0.000 1.066 42 M CA 3.185 58.568 55.300 0.139 0.000 1.087 42 M CB -0.310 32.399 32.600 0.182 0.000 1.406 42 M HN -0.475 7.716 8.290 0.094 0.155 0.459 43 A N -0.355 122.490 122.820 0.042 0.000 1.871 43 A HA -0.144 4.188 4.320 0.021 0.000 0.211 43 A C 2.142 179.717 177.584 -0.016 0.000 1.207 43 A CA 2.138 54.186 52.037 0.019 0.000 0.620 43 A CB -0.495 18.522 19.000 0.027 0.000 0.860 43 A HN 0.296 8.281 8.150 0.050 0.195 0.450 44 E N -1.068 119.108 120.200 -0.041 0.000 2.038 44 E HA -0.308 4.009 4.350 -0.056 0.000 0.195 44 E C 1.870 178.336 176.600 -0.223 0.000 1.000 44 E CA 2.269 58.598 56.400 -0.118 0.000 0.803 44 E CB 0.046 29.669 29.700 -0.129 0.000 0.750 44 E HN -0.721 7.637 8.360 -0.004 0.000 0.448 45 L N -4.381 116.669 121.223 -0.290 0.000 2.275 45 L HA -0.083 4.062 4.340 -0.324 0.000 0.215 45 L C -0.067 176.759 176.870 -0.073 0.000 1.119 45 L CA 0.023 54.717 54.840 -0.244 0.000 0.790 45 L CB -0.225 41.706 42.059 -0.213 0.000 0.919 45 L HN -0.193 7.877 8.230 -0.267 0.000 0.443 46 N N -4.588 114.100 118.700 -0.020 0.000 2.758 46 N HA -0.449 4.301 4.740 0.018 0.000 0.248 46 N C -1.474 174.088 175.510 0.086 0.000 1.076 46 N CA 0.522 53.584 53.050 0.019 0.000 0.696 46 N CB -1.248 37.237 38.487 -0.002 0.000 0.979 46 N HN -0.879 7.298 8.380 -0.034 0.183 0.550 47 Y N -1.404 118.870 120.300 -0.042 0.000 2.802 47 Y HA -0.178 4.361 4.550 -0.019 0.000 0.333 47 Y C -1.601 174.293 175.900 -0.011 0.000 1.244 47 Y CA 1.070 59.157 58.100 -0.022 0.000 1.558 47 Y CB -0.202 38.249 38.460 -0.014 0.000 1.233 47 Y HN -0.647 7.745 8.280 0.187 0.000 0.547 48 I N 8.780 129.368 120.570 0.030 0.000 2.521 48 I HA 0.213 4.205 4.170 -0.297 0.000 0.277 48 I C -2.483 173.554 176.117 -0.133 0.000 1.054 48 I CA -4.004 57.202 61.300 -0.156 0.000 1.117 48 I CB 0.908 38.883 38.000 -0.042 0.000 1.217 48 I HN -0.329 8.061 8.210 0.300 0.000 0.469 49 P HA -0.217 4.259 4.420 0.093 0.000 0.260 49 P C -0.976 176.350 177.300 0.043 0.000 1.147 49 P CA 0.279 63.305 63.100 -0.123 0.000 0.758 49 P CB 0.478 32.053 31.700 -0.207 0.000 0.744 50 N N 5.451 124.237 118.700 0.142 0.000 2.454 50 N HA -0.264 4.526 4.740 0.083 0.000 0.285 50 N C 1.457 177.006 175.510 0.065 0.000 1.233 50 N CA -0.301 52.810 53.050 0.103 0.000 1.036 50 N CB -0.624 37.939 38.487 0.126 0.000 1.423 50 N HN 0.386 8.911 8.380 0.243 0.000 0.495 51 R N 5.018 125.540 120.500 0.036 0.000 2.226 51 R HA -0.346 4.005 4.340 0.018 0.000 0.246 51 R C 0.982 177.298 176.300 0.027 0.000 1.161 51 R CA 2.919 59.032 56.100 0.022 0.000 0.997 51 R CB -1.363 28.942 30.300 0.009 0.000 0.870 51 R HN 0.034 8.299 8.270 0.028 0.022 0.465 52 C N -1.882 117.438 119.300 0.033 0.000 2.543 52 C HA -0.099 4.375 4.460 0.023 0.000 0.281 52 C C 1.654 176.666 174.990 0.037 0.000 1.276 52 C CA 3.367 62.403 59.018 0.030 0.000 1.700 52 C CB -1.425 26.331 27.740 0.027 0.000 2.093 52 C HN -0.200 8.214 8.230 0.038 -0.162 0.488 53 A N -0.787 122.063 122.820 0.051 0.000 1.929 53 A HA -0.228 4.122 4.320 0.049 0.000 0.216 53 A C 2.258 179.882 177.584 0.066 0.000 1.176 53 A CA 2.933 55.007 52.037 0.061 0.000 0.628 53 A CB -0.536 18.512 19.000 0.080 0.000 0.816 53 A HN -0.587 7.826 8.150 0.056 -0.229 0.444 54 Q N -1.963 117.879 119.800 0.070 0.000 2.135 54 Q HA -0.472 3.914 4.340 0.077 0.000 0.204 54 Q C 2.616 178.642 176.000 0.044 0.000 0.981 54 Q CA 3.621 59.463 55.803 0.064 0.000 0.856 54 Q CB -0.119 28.655 28.738 0.060 0.000 0.902 54 Q HN 0.582 8.791 8.270 0.072 0.104 0.425 55 Q N -1.157 118.663 119.800 0.034 0.000 2.046 55 Q HA -0.268 4.137 4.340 0.021 -0.052 0.200 55 Q C 3.219 179.234 176.000 0.026 0.000 0.975 55 Q CA 2.725 58.542 55.803 0.024 0.000 0.836 55 Q CB -0.229 28.520 28.738 0.018 0.000 0.896 55 Q HN -0.696 7.581 8.270 0.035 0.014 0.428 56 L N -0.087 121.154 121.223 0.030 0.000 2.043 56 L HA -0.326 4.029 4.340 0.025 0.000 0.212 56 L C 1.541 178.432 176.870 0.035 0.000 1.075 56 L CA 2.690 57.548 54.840 0.031 0.000 0.752 56 L CB -0.150 41.928 42.059 0.033 0.000 0.891 56 L HN -0.589 7.660 8.230 0.031 0.000 0.432 57 A N -5.073 117.774 122.820 0.045 0.000 2.208 57 A HA -0.042 4.307 4.320 0.048 0.000 0.209 57 A C -0.085 177.521 177.584 0.038 0.000 1.161 57 A CA 0.830 52.897 52.037 0.050 0.000 0.782 57 A CB 0.440 19.481 19.000 0.070 0.000 0.816 57 A HN 0.093 8.059 8.150 0.049 0.213 0.477 58 G N -3.203 105.616 108.800 0.031 0.000 4.259 58 G HA2 -0.131 3.841 3.960 0.019 0.000 0.131 58 G HA3 -0.131 3.843 3.960 0.022 0.000 0.131 58 G C -1.571 173.340 174.900 0.017 0.000 2.033 58 G CA 0.023 45.136 45.100 0.022 0.000 0.934 58 G HN -0.211 7.880 8.290 0.031 0.217 0.285 59 K N -0.167 120.244 120.400 0.018 0.000 2.499 59 K HA 0.348 4.674 4.320 0.010 0.000 0.277 59 K C -1.473 175.134 176.600 0.011 0.000 1.025 59 K CA -1.643 54.651 56.287 0.011 0.000 0.900 59 K CB 3.252 35.755 32.500 0.005 0.000 1.494 59 K HN -0.459 7.804 8.250 0.023 0.000 0.442 60 Q N -1.362 118.440 119.800 0.004 0.000 2.415 60 Q HA -0.101 4.243 4.340 0.007 0.000 0.206 60 Q C -0.224 175.768 176.000 -0.015 0.000 0.946 60 Q CA 1.283 57.085 55.803 -0.001 0.000 0.951 60 Q CB -0.323 28.413 28.738 -0.004 0.000 1.026 60 Q HN 0.345 8.616 8.270 0.002 0.000 0.510 61 S N -2.059 113.633 115.700 -0.014 0.000 4.198 61 S HA 0.008 4.450 4.470 -0.047 0.000 0.202 61 S C -1.466 173.124 174.600 -0.017 0.000 1.124 61 S CA 0.117 58.301 58.200 -0.028 0.000 1.050 61 S CB 1.931 65.115 63.200 -0.028 0.000 1.401 61 S HN -0.341 7.859 8.310 -0.005 0.107 0.589 62 L N 0.000 121.218 121.223 -0.008 0.000 2.949 62 L HA 0.000 4.344 4.340 0.006 0.000 0.249 62 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 62 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 62 L HN 0.000 8.225 8.230 -0.009 0.000 0.502