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 2kj1_1_A DATA FIRST_RESID 43 DATA SEQUENCE GPNKETINRE VSILRHSYQK EIQAKETMKE VLSDNMEVLS DHIVIEGLSA DATA SEQUENCE EEIIKMGETV L 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 43 G HA2 0.000 nan 3.960 nan 0.000 0.244 43 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 43 G C 0.000 174.901 174.900 0.002 0.000 0.946 43 G CA 0.000 45.101 45.100 0.002 0.000 0.502 44 P HA -0.128 4.293 4.420 0.003 0.000 0.267 44 P C -1.899 175.403 177.300 0.002 0.000 1.195 44 P CA -0.258 62.843 63.100 0.002 0.000 0.773 44 P CB 0.563 32.264 31.700 0.002 0.000 0.837 45 N N 2.158 120.859 118.700 0.003 0.000 2.397 45 N HA 0.129 4.870 4.740 0.002 0.000 0.291 45 N C 0.637 176.148 175.510 0.003 0.000 1.065 45 N CA -0.818 52.234 53.050 0.003 0.000 0.884 45 N CB 2.565 41.054 38.487 0.003 0.000 1.551 45 N HN -0.173 8.208 8.380 0.003 0.000 0.487 46 K N 5.377 125.778 120.400 0.003 0.000 2.304 46 K HA -0.436 3.886 4.320 0.003 0.000 0.204 46 K C 1.134 177.736 176.600 0.004 0.000 1.044 46 K CA 3.026 59.315 56.287 0.003 0.000 0.932 46 K CB -0.606 31.895 32.500 0.002 0.000 0.735 46 K HN 0.709 8.961 8.250 0.002 0.000 0.468 47 E N -0.482 119.720 120.200 0.004 0.000 2.208 47 E HA -0.202 4.151 4.350 0.005 0.000 0.193 47 E C 2.333 178.937 176.600 0.006 0.000 0.988 47 E CA 2.495 58.898 56.400 0.005 0.000 0.828 47 E CB 0.005 29.707 29.700 0.005 0.000 0.763 47 E HN 0.467 9.276 8.360 0.004 -0.447 0.478 48 T N 1.100 115.658 114.554 0.006 0.000 2.809 48 T HA -0.237 4.117 4.350 0.007 0.000 0.260 48 T C 1.852 176.557 174.700 0.007 0.000 1.039 48 T CA 4.105 66.209 62.100 0.006 0.000 1.141 48 T CB 0.080 68.951 68.868 0.005 0.000 0.869 48 T HN 0.479 8.579 8.240 0.005 0.143 0.437 49 I N -0.264 120.310 120.570 0.006 0.000 2.226 49 I HA -0.503 3.671 4.170 0.007 0.000 0.245 49 I C 1.417 177.539 176.117 0.008 0.000 1.100 49 I CA 3.451 64.755 61.300 0.006 0.000 1.374 49 I CB -0.738 37.264 38.000 0.004 0.000 1.057 49 I HN -0.798 7.415 8.210 0.005 0.000 0.413 50 N N -0.444 118.261 118.700 0.007 0.000 2.166 50 N HA -0.371 4.374 4.740 0.008 0.000 0.186 50 N C 1.860 177.378 175.510 0.013 0.000 1.019 50 N CA 3.619 56.675 53.050 0.009 0.000 0.856 50 N CB -0.022 38.470 38.487 0.008 0.000 0.993 50 N HN -0.484 7.900 8.380 0.006 0.000 0.426 51 R N -0.044 120.464 120.500 0.013 0.000 2.088 51 R HA -0.453 3.899 4.340 0.020 0.000 0.232 51 R C 1.772 178.084 176.300 0.020 0.000 1.136 51 R CA 3.902 60.012 56.100 0.017 0.000 0.926 51 R CB -0.095 30.213 30.300 0.014 0.000 0.837 51 R HN -0.418 7.757 8.270 0.011 0.101 0.429 52 E N -0.885 119.325 120.200 0.017 0.000 2.097 52 E HA -0.340 4.021 4.350 0.019 0.000 0.196 52 E C 2.806 179.420 176.600 0.023 0.000 1.000 52 E CA 2.773 59.184 56.400 0.018 0.000 0.804 52 E CB -0.648 29.060 29.700 0.014 0.000 0.740 52 E HN -0.481 7.887 8.360 0.013 0.000 0.454 53 V N 0.374 120.300 119.914 0.020 0.000 2.515 53 V HA -0.374 3.758 4.120 0.020 0.000 0.250 53 V C 1.907 178.019 176.094 0.029 0.000 1.058 53 V CA 3.986 66.298 62.300 0.020 0.000 1.064 53 V CB -0.931 30.899 31.823 0.011 0.000 0.675 53 V HN 0.019 8.213 8.190 0.016 0.005 0.461 54 S N 0.961 116.680 115.700 0.032 0.000 2.338 54 S HA -0.288 4.204 4.470 0.038 0.000 0.218 54 S C 2.465 177.109 174.600 0.074 0.000 1.032 54 S CA 4.272 62.498 58.200 0.044 0.000 0.999 54 S CB -0.137 63.086 63.200 0.039 0.000 0.905 54 S HN -0.023 8.072 8.310 0.027 0.231 0.439 55 I N 1.465 122.077 120.570 0.070 0.000 2.335 55 I HA -0.478 3.770 4.170 0.130 0.000 0.251 55 I C 1.522 177.695 176.117 0.093 0.000 1.129 55 I CA 3.914 65.265 61.300 0.085 0.000 1.402 55 I CB -0.284 37.739 38.000 0.039 0.000 1.069 55 I HN -0.050 8.190 8.210 0.051 0.000 0.424 56 L N 0.054 121.319 121.223 0.070 0.000 1.963 56 L HA -0.497 3.886 4.340 0.072 0.000 0.220 56 L C 1.851 178.788 176.870 0.112 0.000 1.076 56 L CA 3.756 58.641 54.840 0.075 0.000 0.772 56 L CB -1.363 40.724 42.059 0.048 0.000 0.892 56 L HN -0.031 8.139 8.230 0.055 0.093 0.435 57 R N -2.215 118.342 120.500 0.095 0.000 2.103 57 R HA -0.457 3.936 4.340 0.088 0.000 0.242 57 R C 2.017 178.429 176.300 0.187 0.000 1.142 57 R CA 3.152 59.315 56.100 0.105 0.000 0.960 57 R CB -0.481 29.851 30.300 0.054 0.000 0.858 57 R HN -0.547 7.766 8.270 0.071 0.000 0.439 58 H N -0.718 118.386 119.070 0.058 0.000 2.353 58 H HA -0.176 4.412 4.556 0.053 0.000 0.300 58 H C 2.215 177.581 175.328 0.063 0.000 1.090 58 H CA 1.998 58.078 56.048 0.053 0.000 1.327 58 H CB -0.133 29.648 29.762 0.033 0.000 1.383 58 H HN -0.586 7.763 8.280 0.221 0.063 0.508 59 S N 0.099 115.907 115.700 0.180 0.000 2.351 59 S HA -0.394 4.059 4.470 -0.027 0.000 0.220 59 S C 1.881 176.557 174.600 0.126 0.000 1.035 59 S CA 3.994 62.239 58.200 0.075 0.000 1.031 59 S CB -0.315 62.923 63.200 0.063 0.000 0.928 59 S HN 0.472 8.686 8.310 0.173 0.200 0.433 60 Y N 2.557 122.892 120.300 0.058 0.000 2.102 60 Y HA -0.519 4.049 4.550 0.031 0.000 0.280 60 Y C 1.540 177.476 175.900 0.060 0.000 1.178 60 Y CA 3.846 61.974 58.100 0.045 0.000 1.146 60 Y CB -0.143 38.339 38.460 0.037 0.000 0.968 60 Y HN -0.424 8.035 8.280 0.298 0.000 0.504 61 Q N -1.775 118.167 119.800 0.236 0.000 1.998 61 Q HA -0.540 3.887 4.340 0.146 0.000 0.209 61 Q C 2.273 178.311 176.000 0.063 0.000 1.002 61 Q CA 3.649 59.546 55.803 0.157 0.000 0.858 61 Q CB -0.173 28.685 28.738 0.201 0.000 0.932 61 Q HN -0.551 7.905 8.270 0.308 -0.001 0.416 62 K N -2.019 118.435 120.400 0.090 0.000 2.059 62 K HA -0.422 3.919 4.320 0.035 0.000 0.212 62 K C 2.753 179.315 176.600 -0.062 0.000 1.050 62 K CA 2.859 59.154 56.287 0.013 0.000 0.927 62 K CB -0.497 31.990 32.500 -0.023 0.000 0.714 62 K HN -0.621 7.737 8.250 0.180 0.000 0.447 63 E N -1.713 118.406 120.200 -0.135 0.000 2.013 63 E HA -0.325 3.933 4.350 -0.152 0.000 0.202 63 E C 2.737 179.209 176.600 -0.214 0.000 1.018 63 E CA 2.486 58.753 56.400 -0.221 0.000 0.834 63 E CB -0.486 28.968 29.700 -0.411 0.000 0.770 63 E HN -0.659 7.552 8.360 -0.121 0.076 0.459 64 I N 1.736 122.137 120.570 -0.281 0.000 2.145 64 I HA -0.482 3.594 4.170 -0.157 0.000 0.244 64 I C 1.387 177.461 176.117 -0.073 0.000 1.075 64 I CA 2.569 63.776 61.300 -0.156 0.000 1.332 64 I CB -0.226 37.724 38.000 -0.084 0.000 1.033 64 I HN -0.378 7.578 8.210 -0.424 0.000 0.410 65 Q N -3.143 116.629 119.800 -0.047 0.000 2.439 65 Q HA -0.314 4.019 4.340 -0.012 0.000 0.211 65 Q C 2.336 178.319 176.000 -0.028 0.000 0.978 65 Q CA 2.623 58.414 55.803 -0.020 0.000 0.897 65 Q CB -0.694 28.045 28.738 0.002 0.000 0.956 65 Q HN -0.005 8.237 8.270 -0.047 0.000 0.483 66 A N 1.095 123.885 122.820 -0.049 0.000 1.855 66 A HA -0.127 4.174 4.320 -0.032 0.000 0.213 66 A C 1.401 178.962 177.584 -0.039 0.000 1.195 66 A CA 2.548 54.558 52.037 -0.045 0.000 0.610 66 A CB -0.223 18.740 19.000 -0.061 0.000 0.837 66 A HN 0.592 8.454 8.150 -0.072 0.245 0.444 67 K N -0.538 119.833 120.400 -0.049 0.000 2.211 67 K HA -0.380 3.922 4.320 -0.031 0.000 0.204 67 K C 1.703 178.289 176.600 -0.023 0.000 1.047 67 K CA 3.373 59.638 56.287 -0.035 0.000 0.935 67 K CB -0.196 32.282 32.500 -0.038 0.000 0.728 67 K HN -0.404 7.805 8.250 -0.068 0.000 0.452 68 E N -1.016 119.171 120.200 -0.022 0.000 2.006 68 E HA -0.301 4.043 4.350 -0.010 0.000 0.192 68 E C 2.140 178.734 176.600 -0.011 0.000 0.993 68 E CA 3.429 59.821 56.400 -0.012 0.000 0.808 68 E CB -0.064 29.630 29.700 -0.009 0.000 0.764 68 E HN -0.498 7.724 8.360 -0.028 0.121 0.449 69 T N 0.656 115.203 114.554 -0.011 0.000 2.849 69 T HA -0.348 4.159 4.350 -0.006 -0.160 0.270 69 T C 2.079 176.773 174.700 -0.010 0.000 1.066 69 T CA 2.972 65.066 62.100 -0.009 0.000 1.130 69 T CB -0.117 68.746 68.868 -0.009 0.000 0.864 69 T HN -0.555 7.677 8.240 -0.014 0.000 0.481 70 M N 2.564 122.156 119.600 -0.013 0.000 2.062 70 M HA -0.326 4.148 4.480 -0.011 0.000 0.259 70 M C 1.165 177.459 176.300 -0.009 0.000 1.076 70 M CA 2.958 58.251 55.300 -0.012 0.000 1.122 70 M CB -0.241 32.349 32.600 -0.016 0.000 1.312 70 M HN 0.315 8.483 8.290 -0.017 0.112 0.412 71 K N -1.798 118.596 120.400 -0.009 0.000 2.228 71 K HA -0.406 3.911 4.320 -0.006 0.000 0.205 71 K C 2.840 179.437 176.600 -0.005 0.000 1.045 71 K CA 2.885 59.168 56.287 -0.007 0.000 0.931 71 K CB -0.729 31.768 32.500 -0.006 0.000 0.727 71 K HN 0.079 8.210 8.250 -0.011 0.112 0.458 72 E N -0.695 119.502 120.200 -0.005 0.000 2.046 72 E HA -0.249 4.098 4.350 -0.004 0.000 0.190 72 E C 2.265 178.863 176.600 -0.004 0.000 0.982 72 E CA 3.120 59.518 56.400 -0.004 0.000 0.800 72 E CB 0.012 29.709 29.700 -0.004 0.000 0.756 72 E HN -0.652 7.559 8.360 -0.007 0.145 0.449 73 V N 0.051 119.963 119.914 -0.004 0.000 2.370 73 V HA -0.416 3.704 4.120 -0.001 0.000 0.252 73 V C 2.228 178.322 176.094 -0.000 0.000 1.068 73 V CA 4.591 66.890 62.300 -0.002 0.000 1.061 73 V CB -0.470 31.351 31.823 -0.003 0.000 0.656 73 V HN -0.331 7.785 8.190 -0.005 0.071 0.455 74 L N -1.739 119.484 121.223 -0.001 0.000 2.068 74 L HA -0.329 4.012 4.340 0.002 0.000 0.204 74 L C 2.041 178.911 176.870 -0.001 0.000 1.076 74 L CA 3.262 58.102 54.840 0.000 0.000 0.753 74 L CB -0.865 41.194 42.059 -0.001 0.000 0.910 74 L HN -0.412 7.804 8.230 -0.003 0.012 0.439 75 S N -0.179 115.519 115.700 -0.003 0.000 2.392 75 S HA -0.411 4.055 4.470 -0.006 0.000 0.232 75 S C 2.134 176.730 174.600 -0.007 0.000 1.041 75 S CA 3.466 61.663 58.200 -0.005 0.000 1.026 75 S CB -1.176 62.020 63.200 -0.006 0.000 0.845 75 S HN 0.024 8.332 8.310 -0.003 0.000 0.465 76 D N 1.067 121.464 120.400 -0.004 0.000 2.106 76 D HA -0.142 4.492 4.640 -0.009 0.000 0.203 76 D C 1.958 178.257 176.300 -0.001 0.000 0.977 76 D CA 2.911 56.908 54.000 -0.004 0.000 0.844 76 D CB -0.414 40.386 40.800 -0.001 0.000 1.002 76 D HN -0.130 8.221 8.370 -0.003 0.017 0.461 77 N N 1.213 119.917 118.700 0.006 0.000 2.049 77 N HA -0.380 4.374 4.740 0.023 0.000 0.198 77 N C 2.387 177.906 175.510 0.015 0.000 1.030 77 N CA 3.172 56.231 53.050 0.015 0.000 0.870 77 N CB 0.054 38.549 38.487 0.014 0.000 1.045 77 N HN -0.429 7.953 8.380 0.004 0.000 0.434 78 M N -1.645 117.958 119.600 0.006 0.000 2.086 78 M HA -0.391 4.096 4.480 0.011 0.000 0.261 78 M C 1.756 178.045 176.300 -0.017 0.000 1.067 78 M CA 4.211 59.511 55.300 0.001 0.000 1.116 78 M CB -0.426 32.173 32.600 -0.002 0.000 1.348 78 M HN 0.387 8.572 8.290 0.004 0.107 0.407 79 E N 0.555 120.740 120.200 -0.025 0.000 2.086 79 E HA -0.381 3.939 4.350 -0.049 0.000 0.200 79 E C 2.654 179.198 176.600 -0.093 0.000 1.012 79 E CA 3.454 59.825 56.400 -0.048 0.000 0.812 79 E CB -0.351 29.327 29.700 -0.038 0.000 0.743 79 E HN -0.621 7.670 8.360 -0.016 0.060 0.453 80 V N -0.434 119.436 119.914 -0.074 0.000 2.295 80 V HA -0.395 3.593 4.120 -0.220 0.000 0.246 80 V C 2.000 177.948 176.094 -0.243 0.000 1.049 80 V CA 3.546 65.765 62.300 -0.136 0.000 1.024 80 V CB -0.784 31.056 31.823 0.028 0.000 0.648 80 V HN -0.252 7.921 8.190 -0.033 -0.003 0.447 81 L N 0.042 121.263 121.223 -0.004 0.000 1.955 81 L HA -0.377 4.168 4.340 0.341 0.000 0.213 81 L C 1.747 178.608 176.870 -0.016 0.000 1.072 81 L CA 3.318 58.220 54.840 0.102 0.000 0.755 81 L CB -1.102 41.006 42.059 0.082 0.000 0.888 81 L HN -0.261 7.913 8.230 0.017 0.066 0.432 82 S N -1.836 113.833 115.700 -0.052 0.000 2.537 82 S HA -0.265 4.192 4.470 -0.021 0.000 0.240 82 S C 0.498 175.022 174.600 -0.127 0.000 0.981 82 S CA 2.190 60.355 58.200 -0.057 0.000 0.948 82 S CB -0.358 62.817 63.200 -0.041 0.000 0.759 82 S HN 0.267 8.447 8.310 -0.038 0.108 0.531 83 D N 1.595 121.828 120.400 -0.279 0.000 2.087 83 D HA -0.159 4.365 4.640 -0.193 0.000 0.201 83 D C 1.520 177.637 176.300 -0.305 0.000 0.980 83 D CA 2.328 56.123 54.000 -0.341 0.000 0.849 83 D CB 0.428 40.941 40.800 -0.480 0.000 1.001 83 D HN -0.516 7.504 8.370 -0.326 0.155 0.452 84 H N -0.899 118.170 119.070 -0.001 0.000 2.267 84 H HA -0.181 4.375 4.556 -0.001 0.000 0.297 84 H C 1.446 176.773 175.328 -0.001 0.000 1.080 84 H CA 1.406 57.454 56.048 -0.001 0.000 1.278 84 H CB 0.483 30.244 29.762 -0.001 0.000 1.365 84 H HN -0.588 6.601 8.280 -1.818 0.000 0.489 85 I N -2.002 118.645 120.570 0.129 0.000 8.646 85 I HA -0.421 3.790 4.170 0.069 0.000 0.126 85 I C -0.497 175.660 176.117 0.066 0.000 1.752 85 I CA 0.039 61.380 61.300 0.069 0.000 2.180 85 I CB 0.998 39.011 38.000 0.022 0.000 3.678 85 I HN -0.446 7.872 8.210 0.180 0.000 0.211 86 V N 2.907 122.846 119.914 0.042 0.000 2.599 86 V HA -0.162 4.086 4.120 0.032 -0.109 0.300 86 V C -1.381 174.729 176.094 0.027 0.000 1.034 86 V CA 1.351 63.669 62.300 0.031 0.000 1.115 86 V CB 0.444 32.280 31.823 0.021 0.000 0.934 86 V HN 0.229 8.441 8.190 0.035 0.000 0.485 87 I N 7.870 128.456 120.570 0.025 0.000 2.545 87 I HA 0.195 4.376 4.170 0.018 0.000 0.292 87 I C -0.815 175.310 176.117 0.014 0.000 1.040 87 I CA -1.825 59.487 61.300 0.020 0.000 1.068 87 I CB 2.880 40.895 38.000 0.025 0.000 1.251 87 I HN -0.397 7.910 8.210 0.025 -0.082 0.424 88 E N 6.212 126.418 120.200 0.011 0.000 2.480 88 E HA -0.192 4.162 4.350 0.007 0.000 0.258 88 E C 1.304 177.909 176.600 0.008 0.000 0.984 88 E CA 1.067 57.472 56.400 0.008 0.000 0.930 88 E CB -0.387 29.317 29.700 0.007 0.000 0.936 88 E HN 0.273 8.640 8.360 0.011 0.000 0.466 89 G N 4.853 113.657 108.800 0.006 0.000 2.900 89 G HA2 -0.358 3.604 3.960 0.004 0.000 0.223 89 G HA3 -0.358 3.605 3.960 0.006 0.000 0.223 89 G C -0.697 174.207 174.900 0.006 0.000 1.293 89 G CA 0.699 45.802 45.100 0.005 0.000 0.792 89 G HN 0.723 9.017 8.290 0.006 0.000 0.527 90 L N 1.963 123.191 121.223 0.008 0.000 2.679 90 L HA 0.341 4.684 4.340 0.004 0.000 0.238 90 L C -1.448 175.429 176.870 0.012 0.000 1.330 90 L CA -1.590 53.255 54.840 0.009 0.000 0.935 90 L CB 0.439 42.505 42.059 0.012 0.000 1.243 90 L HN -0.462 7.613 8.230 0.010 0.161 0.484 91 S N 2.424 118.129 115.700 0.009 0.000 2.457 91 S HA -0.082 4.579 4.470 0.015 -0.182 0.294 91 S C 0.610 175.215 174.600 0.009 0.000 1.201 91 S CA -0.919 57.288 58.200 0.011 0.000 1.112 91 S CB -0.314 62.891 63.200 0.007 0.000 1.018 91 S HN -0.348 7.918 8.310 0.006 0.048 0.511 92 A N 8.843 131.673 122.820 0.017 0.000 1.940 92 A HA -0.398 3.918 4.320 -0.007 0.000 0.219 92 A C 1.869 179.454 177.584 0.002 0.000 1.176 92 A CA 3.480 55.521 52.037 0.008 0.000 0.631 92 A CB -0.443 18.574 19.000 0.028 0.000 0.814 92 A HN 0.686 8.924 8.150 0.028 -0.072 0.446 93 E N -1.729 118.477 120.200 0.009 0.000 2.001 93 E HA -0.334 4.018 4.350 0.005 0.000 0.195 93 E C 2.119 178.720 176.600 0.001 0.000 1.002 93 E CA 3.164 59.567 56.400 0.006 0.000 0.819 93 E CB -0.525 29.180 29.700 0.008 0.000 0.769 93 E HN 0.358 8.722 8.360 0.015 0.005 0.454 94 E N -0.789 119.413 120.200 0.002 0.000 2.108 94 E HA -0.352 3.998 4.350 -0.000 0.000 0.203 94 E C 2.221 178.819 176.600 -0.004 0.000 1.022 94 E CA 2.784 59.184 56.400 -0.000 0.000 0.823 94 E CB -0.442 29.259 29.700 0.001 0.000 0.744 94 E HN -0.103 8.260 8.360 0.004 0.000 0.456 95 I N -1.006 119.561 120.570 -0.005 0.000 2.068 95 I HA -0.578 3.587 4.170 -0.010 0.000 0.238 95 I C 1.842 177.951 176.117 -0.013 0.000 1.046 95 I CA 4.426 65.719 61.300 -0.011 0.000 1.306 95 I CB 0.006 37.996 38.000 -0.017 0.000 1.023 95 I HN 0.201 8.300 8.210 -0.003 0.109 0.399 96 I N -1.252 119.310 120.570 -0.015 0.000 2.147 96 I HA -0.723 3.436 4.170 -0.019 0.000 0.245 96 I C 2.029 178.140 176.117 -0.010 0.000 1.059 96 I CA 4.161 65.453 61.300 -0.014 0.000 1.320 96 I CB -0.442 37.551 38.000 -0.012 0.000 1.021 96 I HN -0.307 7.894 8.210 -0.015 0.000 0.415 97 K N -1.378 119.018 120.400 -0.007 0.000 1.987 97 K HA -0.359 3.958 4.320 -0.005 0.000 0.216 97 K C 3.111 179.707 176.600 -0.006 0.000 1.051 97 K CA 2.651 58.935 56.287 -0.005 0.000 0.942 97 K CB -0.508 31.990 32.500 -0.003 0.000 0.722 97 K HN -0.721 7.453 8.250 -0.006 0.073 0.444 98 M N -1.892 117.704 119.600 -0.006 0.000 2.124 98 M HA -0.394 4.083 4.480 -0.005 0.000 0.253 98 M C 2.224 178.520 176.300 -0.007 0.000 1.077 98 M CA 4.055 59.352 55.300 -0.006 0.000 1.085 98 M CB -0.516 32.080 32.600 -0.007 0.000 1.320 98 M HN -0.185 8.101 8.290 -0.006 0.000 0.404 99 G N -4.534 104.260 108.800 -0.010 0.000 2.572 99 G HA2 -0.245 3.710 3.960 -0.009 0.000 0.216 99 G HA3 -0.245 3.708 3.960 -0.013 0.000 0.216 99 G C 0.529 175.423 174.900 -0.009 0.000 1.133 99 G CA 1.103 46.197 45.100 -0.010 0.000 0.791 99 G HN -0.204 8.078 8.290 -0.011 0.001 0.538 100 E N 0.166 120.361 120.200 -0.008 0.000 2.216 100 E HA -0.191 4.155 4.350 -0.007 0.000 0.192 100 E C 2.235 178.832 176.600 -0.005 0.000 0.988 100 E CA 2.060 58.456 56.400 -0.006 0.000 0.834 100 E CB -0.142 29.555 29.700 -0.005 0.000 0.772 100 E HN 0.326 8.486 8.360 -0.008 0.195 0.479 101 T N -1.865 112.686 114.554 -0.005 0.000 2.737 101 T HA -0.207 4.141 4.350 -0.003 0.000 0.265 101 T C 1.063 175.761 174.700 -0.004 0.000 1.038 101 T CA 2.555 64.652 62.100 -0.004 0.000 1.144 101 T CB 0.562 69.427 68.868 -0.004 0.000 0.866 101 T HN -0.412 7.802 8.240 -0.005 0.023 0.434 102 V N 2.003 121.914 119.914 -0.005 0.000 2.498 102 V HA 0.121 4.239 4.120 -0.004 0.000 0.283 102 V C -1.253 174.837 176.094 -0.006 0.000 1.015 102 V CA -0.634 61.663 62.300 -0.005 0.000 0.867 102 V CB 0.901 32.721 31.823 -0.004 0.000 1.025 102 V HN -0.759 7.427 8.190 -0.005 0.000 0.441 103 L N 0.000 121.220 121.223 -0.006 0.000 2.949 103 L HA 0.000 4.401 4.340 -0.008 -0.066 0.249 103 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 103 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 103 L HN 0.000 8.227 8.230 -0.005 0.000 0.502