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 2kjf_1_A DATA FIRST_RESID 1 DATA SEQUENCE LVAYGIAQGT AEKVVSLINA GLTVGSIISI LGGVTVGLSG VFTAVKAAIA DATA SEQUENCE KQGIKKAIQL 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 L HA 0.000 4.436 4.340 0.161 0.000 0.249 1 L C 0.000 176.957 176.870 0.145 0.000 1.165 1 L CA 0.000 54.905 54.840 0.109 0.000 0.813 1 L CB 0.000 42.099 42.059 0.067 0.000 0.961 2 V N 2.089 122.052 119.914 0.082 0.000 2.261 2 V HA -0.240 4.156 4.120 0.061 -0.240 0.246 2 V C 1.977 178.108 176.094 0.062 0.000 1.047 2 V CA 3.879 66.216 62.300 0.062 0.000 1.015 2 V CB -0.099 31.746 31.823 0.037 0.000 0.642 2 V HN 0.012 8.236 8.190 0.056 0.000 0.446 3 A N -2.140 120.721 122.820 0.068 0.000 2.019 3 A HA -0.223 4.119 4.320 0.036 0.000 0.219 3 A C 1.450 179.089 177.584 0.091 0.000 1.164 3 A CA 2.454 54.528 52.037 0.062 0.000 0.644 3 A CB -0.410 18.623 19.000 0.055 0.000 0.805 3 A HN -0.055 8.011 8.150 0.063 0.121 0.449 4 Y N -1.649 118.654 120.300 0.005 0.000 2.184 4 Y HA -0.310 4.246 4.550 0.009 0.000 0.290 4 Y C 0.626 176.536 175.900 0.016 0.000 1.129 4 Y CA 1.815 59.922 58.100 0.012 0.000 1.144 4 Y CB 1.509 39.980 38.460 0.017 0.000 0.995 4 Y HN -0.284 7.912 8.280 0.228 0.220 0.513 5 G N -4.263 104.502 108.800 -0.059 0.000 3.609 5 G HA2 -0.180 3.710 3.960 -0.116 0.000 0.219 5 G HA3 -0.180 3.577 3.960 -0.339 0.000 0.219 5 G C -1.032 173.870 174.900 0.003 0.000 0.951 5 G CA -0.164 44.849 45.100 -0.146 0.000 0.867 5 G HN -0.172 8.202 8.290 0.139 0.000 0.478 6 I N 2.761 123.412 120.570 0.135 0.000 2.775 6 I HA -0.123 4.114 4.170 0.113 0.000 0.290 6 I C -0.053 176.112 176.117 0.080 0.000 1.203 6 I CA -1.644 59.737 61.300 0.134 0.000 1.433 6 I CB -0.608 37.509 38.000 0.195 0.000 1.354 6 I HN -0.308 8.062 8.210 0.266 0.000 0.579 7 A N 6.933 129.788 122.820 0.059 0.000 2.561 7 A HA -0.100 4.238 4.320 0.030 0.000 0.234 7 A C 0.976 178.586 177.584 0.044 0.000 1.055 7 A CA 1.172 53.234 52.037 0.040 0.000 0.756 7 A CB 0.680 19.700 19.000 0.033 0.000 0.986 7 A HN 0.153 8.339 8.150 0.060 0.000 0.505 8 Q N 4.430 124.249 119.800 0.032 0.000 2.079 8 Q HA -0.331 4.029 4.340 0.034 0.000 0.200 8 Q C 1.824 177.840 176.000 0.028 0.000 0.974 8 Q CA 2.807 58.628 55.803 0.029 0.000 0.840 8 Q CB -0.363 28.388 28.738 0.020 0.000 0.898 8 Q HN 0.384 8.669 8.270 0.026 0.000 0.430 9 G N -0.698 108.117 108.800 0.025 0.000 2.421 9 G HA2 -0.171 3.801 3.960 0.020 0.000 0.216 9 G HA3 -0.171 3.801 3.960 0.020 0.000 0.216 9 G C 1.372 176.289 174.900 0.028 0.000 1.171 9 G CA 2.235 47.349 45.100 0.023 0.000 0.775 9 G HN 0.386 8.689 8.290 0.023 0.000 0.543 10 T N 3.944 118.519 114.554 0.035 0.000 2.985 10 T HA -0.176 4.196 4.350 0.037 0.000 0.266 10 T C 1.436 176.171 174.700 0.057 0.000 1.076 10 T CA 2.515 64.640 62.100 0.043 0.000 1.135 10 T CB -0.689 68.206 68.868 0.045 0.000 0.890 10 T HN -0.283 7.977 8.240 0.034 0.000 0.480 11 A N 2.107 124.962 122.820 0.059 0.000 1.851 11 A HA -0.363 4.013 4.320 0.094 0.000 0.216 11 A C 1.658 179.274 177.584 0.052 0.000 1.195 11 A CA 3.482 55.559 52.037 0.066 0.000 0.622 11 A CB -1.055 17.977 19.000 0.053 0.000 0.831 11 A HN 0.069 8.130 8.150 0.051 0.121 0.444 12 E N -2.779 117.442 120.200 0.036 0.000 2.097 12 E HA -0.504 3.858 4.350 0.020 0.000 0.196 12 E C 2.815 179.435 176.600 0.034 0.000 1.000 12 E CA 3.076 59.492 56.400 0.027 0.000 0.804 12 E CB -0.457 29.255 29.700 0.020 0.000 0.740 12 E HN -0.553 7.827 8.360 0.033 0.000 0.454 13 K N -1.023 119.400 120.400 0.039 0.000 2.025 13 K HA -0.231 4.109 4.320 0.033 0.000 0.207 13 K C 2.690 179.325 176.600 0.057 0.000 1.049 13 K CA 2.826 59.137 56.287 0.040 0.000 0.933 13 K CB 0.107 32.628 32.500 0.035 0.000 0.714 13 K HN -0.810 7.375 8.250 0.039 0.088 0.438 14 V N 0.694 120.657 119.914 0.081 0.000 2.343 14 V HA -0.478 3.707 4.120 0.108 0.000 0.247 14 V C 2.016 178.203 176.094 0.155 0.000 1.051 14 V CA 4.091 66.470 62.300 0.132 0.000 1.036 14 V CB -0.107 31.835 31.823 0.197 0.000 0.654 14 V HN 0.230 8.292 8.190 0.077 0.174 0.451 15 V N -1.274 118.699 119.914 0.098 0.000 2.392 15 V HA -0.490 3.654 4.120 0.040 0.000 0.249 15 V C 1.885 178.010 176.094 0.052 0.000 1.059 15 V CA 4.441 66.772 62.300 0.051 0.000 1.051 15 V CB -1.053 30.774 31.823 0.007 0.000 0.658 15 V HN 0.411 8.639 8.190 0.079 0.009 0.455 16 S N -1.711 114.018 115.700 0.049 0.000 2.382 16 S HA -0.259 4.228 4.470 0.028 0.000 0.228 16 S C 1.821 176.450 174.600 0.048 0.000 1.027 16 S CA 3.076 61.299 58.200 0.038 0.000 0.991 16 S CB -0.098 63.120 63.200 0.031 0.000 0.823 16 S HN -0.725 7.502 8.310 0.050 0.114 0.469 17 L N -0.778 120.486 121.223 0.069 0.000 2.217 17 L HA -0.186 4.183 4.340 0.048 0.000 0.211 17 L C 2.169 179.094 176.870 0.093 0.000 1.107 17 L CA 2.604 57.486 54.840 0.070 0.000 0.783 17 L CB -0.282 41.818 42.059 0.069 0.000 0.919 17 L HN -0.513 7.643 8.230 0.080 0.122 0.442 18 I N -0.393 120.254 120.570 0.129 0.000 2.315 18 I HA -0.471 3.813 4.170 0.191 0.000 0.248 18 I C 2.262 178.418 176.117 0.065 0.000 1.117 18 I CA 3.618 64.998 61.300 0.134 0.000 1.404 18 I CB -0.548 37.506 38.000 0.090 0.000 1.071 18 I HN -0.840 7.310 8.210 0.133 0.139 0.419 19 N N -0.078 118.647 118.700 0.042 0.000 2.348 19 N HA -0.287 4.463 4.740 0.016 0.000 0.185 19 N C 1.078 176.603 175.510 0.025 0.000 1.019 19 N CA 2.657 55.721 53.050 0.024 0.000 0.880 19 N CB -0.195 38.302 38.487 0.017 0.000 0.965 19 N HN -0.366 8.026 8.380 0.044 0.014 0.437 20 A N -3.342 119.498 122.820 0.033 0.000 2.070 20 A HA -0.115 4.217 4.320 0.020 0.000 0.220 20 A C 0.844 178.443 177.584 0.026 0.000 1.159 20 A CA 0.710 52.763 52.037 0.027 0.000 0.656 20 A CB 0.012 19.028 19.000 0.027 0.000 0.800 20 A HN -0.652 7.363 8.150 0.042 0.160 0.453 21 G N -3.354 105.466 108.800 0.035 0.000 2.179 21 G HA2 -0.383 3.598 3.960 0.034 0.000 0.260 21 G HA3 -0.383 3.591 3.960 0.023 0.000 0.260 21 G C -0.047 174.874 174.900 0.036 0.000 0.977 21 G CA 0.071 45.190 45.100 0.032 0.000 0.641 21 G HN -0.051 8.090 8.290 0.044 0.176 0.533 22 L N -0.491 120.756 121.223 0.039 0.000 2.473 22 L HA 0.010 4.362 4.340 0.021 0.000 0.268 22 L C 0.053 176.949 176.870 0.042 0.000 1.215 22 L CA 0.497 55.355 54.840 0.030 0.000 0.823 22 L CB 0.448 42.518 42.059 0.018 0.000 1.099 22 L HN -0.165 8.015 8.230 0.041 0.075 0.483 23 T N -2.231 112.336 114.554 0.022 0.000 2.788 23 T HA -0.030 4.351 4.350 0.051 0.000 0.287 23 T C 1.400 176.092 174.700 -0.013 0.000 1.007 23 T CA -0.993 61.120 62.100 0.022 0.000 1.005 23 T CB 1.466 70.339 68.868 0.007 0.000 1.012 23 T HN -0.328 7.919 8.240 0.011 0.000 0.530 24 V N 2.465 122.366 119.914 -0.022 0.000 2.453 24 V HA -0.367 3.558 4.120 -0.325 0.000 0.252 24 V C 0.945 176.936 176.094 -0.171 0.000 1.068 24 V CA 2.756 64.958 62.300 -0.164 0.000 1.070 24 V CB -0.064 31.691 31.823 -0.115 0.000 0.664 24 V HN 0.584 8.790 8.190 0.026 0.000 0.461 25 G N -2.448 106.298 108.800 -0.089 0.000 2.469 25 G HA2 -0.408 3.505 3.960 -0.077 0.000 0.219 25 G HA3 -0.408 3.522 3.960 -0.049 0.000 0.219 25 G C 0.994 175.845 174.900 -0.081 0.000 1.150 25 G CA 2.487 47.542 45.100 -0.074 0.000 0.763 25 G HN -0.319 7.907 8.290 -0.056 0.030 0.561 26 S N 0.612 116.267 115.700 -0.075 0.000 2.428 26 S HA -0.188 4.252 4.470 -0.050 0.000 0.230 26 S C 1.882 176.425 174.600 -0.095 0.000 1.014 26 S CA 2.785 60.947 58.200 -0.064 0.000 0.957 26 S CB -0.031 63.146 63.200 -0.037 0.000 0.784 26 S HN -0.268 7.894 8.310 -0.065 0.109 0.499 27 I N 2.386 122.853 120.570 -0.171 0.000 2.133 27 I HA -0.391 3.676 4.170 -0.170 0.000 0.238 27 I C 1.739 177.746 176.117 -0.184 0.000 1.074 27 I CA 2.065 63.218 61.300 -0.245 0.000 1.342 27 I CB -0.777 36.870 38.000 -0.588 0.000 1.053 27 I HN -0.528 7.417 8.210 -0.192 0.150 0.404 28 I N -0.783 119.679 120.570 -0.180 0.000 2.361 28 I HA -0.494 3.608 4.170 -0.112 0.000 0.251 28 I C 2.473 178.545 176.117 -0.074 0.000 1.133 28 I CA 4.033 65.264 61.300 -0.116 0.000 1.413 28 I CB -0.519 37.423 38.000 -0.098 0.000 1.073 28 I HN -0.377 7.707 8.210 -0.211 0.000 0.424 29 S N -0.817 114.842 115.700 -0.069 0.000 2.383 29 S HA -0.322 4.124 4.470 -0.038 0.000 0.229 29 S C 1.400 175.978 174.600 -0.037 0.000 1.030 29 S CA 3.692 61.865 58.200 -0.046 0.000 1.002 29 S CB -0.099 63.077 63.200 -0.040 0.000 0.829 29 S HN -0.562 7.678 8.310 -0.083 0.020 0.467 30 I N -0.872 119.672 120.570 -0.043 0.000 2.500 30 I HA -0.285 3.873 4.170 -0.021 0.000 0.252 30 I C 1.557 177.659 176.117 -0.025 0.000 1.142 30 I CA 2.079 63.362 61.300 -0.029 0.000 1.451 30 I CB 0.228 38.212 38.000 -0.026 0.000 1.093 30 I HN -0.741 7.329 8.210 -0.057 0.106 0.430 31 L N -1.932 119.270 121.223 -0.035 0.000 2.046 31 L HA -0.231 4.100 4.340 -0.016 0.000 0.208 31 L C 1.432 178.292 176.870 -0.018 0.000 1.077 31 L CA 1.393 56.218 54.840 -0.025 0.000 0.747 31 L CB -0.394 41.644 42.059 -0.034 0.000 0.896 31 L HN -0.627 7.474 8.230 -0.051 0.098 0.432 32 G N -1.370 107.418 108.800 -0.021 0.000 2.351 32 G HA2 -0.342 3.608 3.960 -0.017 0.000 0.297 32 G HA3 -0.342 3.611 3.960 -0.012 0.000 0.297 32 G C -0.473 174.420 174.900 -0.012 0.000 1.054 32 G CA 0.756 45.846 45.100 -0.015 0.000 1.123 32 G HN -0.409 7.856 8.290 -0.028 0.008 0.512 33 G N -1.379 107.413 108.800 -0.014 0.000 2.441 33 G HA2 0.009 3.964 3.960 -0.008 0.000 0.294 33 G HA3 0.009 3.965 3.960 -0.007 0.000 0.294 33 G C -1.517 173.378 174.900 -0.010 0.000 1.393 33 G CA -0.125 44.969 45.100 -0.009 0.000 0.796 33 G HN -0.279 8.000 8.290 -0.019 0.000 0.494 34 V N -1.123 118.788 119.914 -0.005 0.000 1.935 34 V HA 0.057 4.173 4.120 -0.006 0.000 0.262 34 V C -0.215 175.879 176.094 0.001 0.000 1.726 34 V CA 0.196 62.495 62.300 -0.003 0.000 1.656 34 V CB -0.966 30.857 31.823 -0.000 0.000 1.532 34 V HN 0.134 8.322 8.190 -0.003 0.000 0.509 35 T N -2.282 112.270 114.554 -0.004 0.000 3.169 35 T HA -0.036 4.323 4.350 0.015 0.000 0.250 35 T C 0.578 175.281 174.700 0.005 0.000 1.111 35 T CA -0.106 61.996 62.100 0.003 0.000 1.010 35 T CB 0.485 69.347 68.868 -0.010 0.000 0.984 35 T HN -0.083 8.073 8.240 -0.012 0.077 0.537 36 V N -1.927 117.987 119.914 -0.000 0.000 2.450 36 V HA -0.404 3.710 4.120 -0.010 0.000 0.264 36 V C -0.257 175.851 176.094 0.023 0.000 0.996 36 V CA 0.971 63.272 62.300 0.002 0.000 1.138 36 V CB -1.618 30.204 31.823 -0.001 0.000 1.051 36 V HN -0.358 7.737 8.190 -0.003 0.093 0.470 37 G N 6.930 115.752 108.800 0.037 0.000 4.204 37 G HA2 -0.113 3.883 3.960 0.060 0.000 0.198 37 G HA3 -0.113 3.899 3.960 0.087 0.000 0.198 37 G C 0.244 175.206 174.900 0.104 0.000 0.964 37 G CA 1.031 46.175 45.100 0.073 0.000 0.914 37 G HN -0.087 8.216 8.290 0.022 0.000 0.317 38 L N -0.230 121.069 121.223 0.127 0.000 2.353 38 L HA 0.033 4.454 4.340 0.134 0.000 0.220 38 L C 1.101 177.998 176.870 0.044 0.000 1.133 38 L CA 1.989 56.902 54.840 0.122 0.000 0.798 38 L CB -0.512 41.666 42.059 0.197 0.000 0.922 38 L HN -0.625 7.673 8.230 0.113 0.000 0.445 39 S N 1.024 116.740 115.700 0.026 0.000 2.419 39 S HA -0.420 4.071 4.470 0.035 0.000 0.235 39 S C 2.006 176.630 174.600 0.040 0.000 1.019 39 S CA 4.198 62.411 58.200 0.021 0.000 0.982 39 S CB -0.972 62.216 63.200 -0.020 0.000 0.789 39 S HN 0.255 8.522 8.310 0.019 0.054 0.490 40 G N -1.717 107.092 108.800 0.015 0.000 2.448 40 G HA2 -0.083 3.883 3.960 0.010 0.000 0.218 40 G HA3 -0.083 3.882 3.960 0.008 0.000 0.218 40 G C 0.433 175.309 174.900 -0.041 0.000 1.135 40 G CA 1.538 46.639 45.100 0.000 0.000 0.784 40 G HN -0.367 7.897 8.290 0.022 0.040 0.543 41 V N -3.774 116.071 119.914 -0.116 0.000 3.523 41 V HA 0.223 4.248 4.120 -0.159 0.000 0.255 41 V C 0.794 176.803 176.094 -0.141 0.000 1.226 41 V CA 1.058 63.225 62.300 -0.221 0.000 1.092 41 V CB 0.673 32.132 31.823 -0.606 0.000 0.817 41 V HN -0.373 7.594 8.190 -0.113 0.155 0.458 42 F N 2.180 122.019 119.950 -0.185 0.000 2.171 42 F HA -0.335 4.116 4.527 -0.126 0.000 0.300 42 F C 1.062 176.813 175.800 -0.081 0.000 1.090 42 F CA 5.107 63.037 58.000 -0.118 0.000 1.293 42 F CB 0.507 39.459 39.000 -0.080 0.000 1.013 42 F HN 0.525 8.801 8.300 0.100 0.085 0.486 43 T N -0.216 114.407 114.554 0.115 0.000 2.708 43 T HA -0.456 3.953 4.350 0.097 0.000 0.266 43 T C 1.401 176.086 174.700 -0.025 0.000 1.037 43 T CA 4.920 67.053 62.100 0.055 0.000 1.146 43 T CB -0.347 68.546 68.868 0.042 0.000 0.865 43 T HN -0.625 7.676 8.240 0.122 0.013 0.435 44 A N 0.646 123.434 122.820 -0.054 0.000 1.969 44 A HA -0.149 4.142 4.320 -0.050 0.000 0.218 44 A C 2.196 179.715 177.584 -0.108 0.000 1.169 44 A CA 2.660 54.655 52.037 -0.070 0.000 0.635 44 A CB -0.867 18.092 19.000 -0.069 0.000 0.810 44 A HN -0.050 8.071 8.150 -0.049 0.000 0.445 45 V N -0.953 118.856 119.914 -0.176 0.000 2.407 45 V HA -0.526 3.487 4.120 -0.178 0.000 0.248 45 V C 1.644 177.613 176.094 -0.209 0.000 1.055 45 V CA 3.742 65.901 62.300 -0.234 0.000 1.049 45 V CB -1.093 30.485 31.823 -0.408 0.000 0.662 45 V HN -0.321 7.646 8.190 -0.189 0.110 0.455 46 K N 0.065 120.350 120.400 -0.192 0.000 2.020 46 K HA -0.420 3.813 4.320 -0.145 0.000 0.212 46 K C 1.941 178.494 176.600 -0.078 0.000 1.050 46 K CA 3.580 59.794 56.287 -0.120 0.000 0.929 46 K CB -0.264 32.206 32.500 -0.049 0.000 0.714 46 K HN -0.568 7.463 8.250 -0.192 0.103 0.443 47 A N -2.726 120.056 122.820 -0.063 0.000 1.972 47 A HA -0.173 4.126 4.320 -0.035 0.000 0.219 47 A C 2.000 179.554 177.584 -0.050 0.000 1.169 47 A CA 2.507 54.517 52.037 -0.045 0.000 0.635 47 A CB -0.896 18.083 19.000 -0.036 0.000 0.810 47 A HN -0.602 7.510 8.150 -0.064 0.000 0.446 48 A N -0.986 121.794 122.820 -0.067 0.000 1.908 48 A HA -0.358 3.933 4.320 -0.049 0.000 0.218 48 A C 1.950 179.501 177.584 -0.056 0.000 1.181 48 A CA 2.908 54.907 52.037 -0.063 0.000 0.627 48 A CB -0.974 17.977 19.000 -0.080 0.000 0.818 48 A HN -0.603 7.364 8.150 -0.084 0.132 0.445 49 I N -1.856 118.675 120.570 -0.065 0.000 2.099 49 I HA -0.616 3.583 4.170 -0.051 -0.059 0.239 49 I C 1.982 178.077 176.117 -0.036 0.000 1.066 49 I CA 3.779 65.047 61.300 -0.052 0.000 1.324 49 I CB -0.280 37.686 38.000 -0.056 0.000 1.037 49 I HN -0.604 7.548 8.210 -0.082 0.009 0.401 50 A N -2.990 119.811 122.820 -0.032 0.000 2.067 50 A HA -0.258 4.051 4.320 -0.020 0.000 0.219 50 A C 1.323 178.895 177.584 -0.021 0.000 1.158 50 A CA 2.268 54.291 52.037 -0.023 0.000 0.661 50 A CB -0.471 18.517 19.000 -0.020 0.000 0.801 50 A HN -0.466 7.662 8.150 -0.037 0.000 0.452 51 K N -2.836 117.549 120.400 -0.025 0.000 2.167 51 K HA -0.150 4.159 4.320 -0.018 0.000 0.203 51 K C 1.336 177.923 176.600 -0.020 0.000 1.052 51 K CA 2.002 58.276 56.287 -0.022 0.000 0.956 51 K CB 0.510 32.995 32.500 -0.025 0.000 0.735 51 K HN -0.368 7.718 8.250 -0.031 0.145 0.451 52 Q N -5.619 114.167 119.800 -0.024 0.000 2.129 52 Q HA 0.247 4.577 4.340 -0.017 0.000 0.164 52 Q C 0.053 176.040 176.000 -0.021 0.000 0.573 52 Q CA -0.069 55.722 55.803 -0.021 0.000 0.812 52 Q CB 4.202 32.927 28.738 -0.022 0.000 1.106 52 Q HN 0.081 8.235 8.270 -0.028 0.099 0.405 53 G N -1.956 106.829 108.800 -0.026 0.000 2.442 53 G HA2 0.227 4.236 3.960 -0.023 0.000 0.296 53 G HA3 0.227 4.175 3.960 -0.020 0.000 0.296 53 G C -0.835 174.046 174.900 -0.032 0.000 1.564 53 G CA -0.316 44.769 45.100 -0.025 0.000 0.828 53 G HN -0.664 7.607 8.290 -0.031 0.000 0.571 54 I N -2.320 118.232 120.570 -0.030 0.000 2.248 54 I HA -0.508 3.631 4.170 -0.051 0.000 0.248 54 I C 0.841 176.939 176.117 -0.033 0.000 1.107 54 I CA 2.794 64.072 61.300 -0.036 0.000 1.373 54 I CB -0.424 37.561 38.000 -0.026 0.000 1.055 54 I HN 0.313 8.508 8.210 -0.024 0.000 0.418 55 K N -1.078 119.308 120.400 -0.023 0.000 2.032 55 K HA -0.342 3.969 4.320 -0.015 0.000 0.209 55 K C 1.899 178.486 176.600 -0.021 0.000 1.048 55 K CA 2.860 59.136 56.287 -0.018 0.000 0.927 55 K CB -1.192 31.300 32.500 -0.012 0.000 0.712 55 K HN -0.153 8.066 8.250 -0.020 0.019 0.441 56 K N -1.443 118.942 120.400 -0.025 0.000 2.097 56 K HA -0.251 4.057 4.320 -0.020 0.000 0.206 56 K C 2.299 178.876 176.600 -0.038 0.000 1.049 56 K CA 2.307 58.578 56.287 -0.027 0.000 0.933 56 K CB -0.597 31.886 32.500 -0.028 0.000 0.717 56 K HN -0.361 7.785 8.250 -0.026 0.088 0.442 57 A N -1.956 120.831 122.820 -0.055 0.000 1.978 57 A HA -0.163 4.100 4.320 -0.094 0.000 0.220 57 A C 1.664 179.212 177.584 -0.061 0.000 1.170 57 A CA 2.654 54.641 52.037 -0.083 0.000 0.636 57 A CB -1.041 17.888 19.000 -0.119 0.000 0.810 57 A HN -0.654 7.354 8.150 -0.053 0.111 0.448 58 I N -2.051 118.497 120.570 -0.036 0.000 2.099 58 I HA -0.521 3.642 4.170 -0.011 0.000 0.239 58 I C 2.014 178.130 176.117 -0.001 0.000 1.066 58 I CA 2.127 63.418 61.300 -0.014 0.000 1.324 58 I CB -0.784 37.212 38.000 -0.005 0.000 1.037 58 I HN -0.658 7.400 8.210 -0.034 0.131 0.401 59 Q N -1.775 118.024 119.800 -0.003 0.000 2.234 59 Q HA -0.298 4.049 4.340 0.012 0.000 0.206 59 Q C 1.604 177.613 176.000 0.016 0.000 0.980 59 Q CA 2.464 58.271 55.803 0.007 0.000 0.869 59 Q CB -0.202 28.537 28.738 0.002 0.000 0.912 59 Q HN -0.340 7.925 8.270 -0.009 0.000 0.436 60 L N 0.000 121.224 121.223 0.001 0.000 2.949 60 L HA 0.000 4.353 4.340 0.022 0.000 0.249 60 L CA 0.000 54.844 54.840 0.007 0.000 0.813 60 L CB 0.000 42.031 42.059 -0.047 0.000 0.961 60 L HN 0.000 8.087 8.230 -0.016 0.134 0.502