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 2ere_1_A DATA FIRST_RESID 35 DATA SEQUENCE FACVECRQQK SKCDAHXXXX XPCTKCAKKN VPCILKRDFR RTYKRARNEA DATA SEQUENCE IEKRFKELTR TLTNL 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 35 F HA 0.000 nan 4.527 nan 0.000 0.279 35 F C 0.000 175.817 175.800 0.028 0.000 0.967 35 F CA 0.000 58.014 58.000 0.023 0.000 1.383 35 F CB 0.000 39.017 39.000 0.028 0.000 1.145 36 A N 0.527 123.246 122.820 -0.168 0.000 2.337 36 A HA 0.685 5.005 4.320 0.001 0.000 0.329 36 A C -0.208 177.113 177.584 -0.437 0.000 1.146 36 A CA -0.296 51.594 52.037 -0.244 0.000 0.800 36 A CB 0.601 19.594 19.000 -0.011 0.000 1.220 36 A HN 1.435 nan 8.150 nan 0.000 0.472 37 C N 1.526 120.634 119.300 -0.320 0.000 2.657 37 C HA 0.458 4.918 4.460 0.001 0.000 0.404 37 C C 1.798 176.735 174.990 -0.088 0.000 1.291 37 C CA -0.172 58.694 59.018 -0.254 0.000 2.218 37 C CB -0.565 27.063 27.740 -0.188 0.000 2.687 37 C HN 0.759 nan 8.230 nan 0.000 0.634 38 V N 1.569 121.434 119.914 -0.081 0.000 2.250 38 V HA -0.230 3.890 4.120 0.001 0.000 0.250 38 V C 2.782 178.820 176.094 -0.094 0.000 1.060 38 V CA 2.722 64.949 62.300 -0.121 0.000 1.030 38 V CB -1.195 30.389 31.823 -0.398 0.000 0.643 38 V HN 1.033 nan 8.190 nan 0.000 0.445 39 E N -0.182 119.950 120.200 -0.114 0.000 2.058 39 E HA -0.218 4.133 4.350 0.001 0.000 0.194 39 E C 2.142 178.736 176.600 -0.010 0.000 0.997 39 E CA 2.148 58.506 56.400 -0.069 0.000 0.801 39 E CB -0.747 28.908 29.700 -0.076 0.000 0.746 39 E HN 0.639 nan 8.360 nan 0.000 0.450 40 C N 0.292 119.583 119.300 -0.015 0.000 2.425 40 C HA -0.030 4.430 4.460 0.001 0.000 0.277 40 C C 2.574 177.586 174.990 0.036 0.000 1.280 40 C CA 0.813 59.829 59.018 -0.003 0.000 1.744 40 C CB -0.939 26.785 27.740 -0.027 0.000 1.989 40 C HN 0.432 nan 8.230 nan 0.000 0.491 41 R N 0.274 120.830 120.500 0.093 0.000 2.096 41 R HA -0.183 4.158 4.340 0.001 0.000 0.235 41 R C 2.268 178.654 176.300 0.144 0.000 1.127 41 R CA 1.680 57.868 56.100 0.146 0.000 0.968 41 R CB -0.409 30.063 30.300 0.286 0.000 0.861 41 R HN 0.502 nan 8.270 nan 0.000 0.440 42 Q N 0.978 120.900 119.800 0.203 0.000 2.050 42 Q HA -0.188 4.153 4.340 0.001 0.000 0.202 42 Q C 1.426 177.431 176.000 0.008 0.000 0.980 42 Q CA 1.737 57.621 55.803 0.135 0.000 0.840 42 Q CB -0.006 28.806 28.738 0.124 0.000 0.898 42 Q HN 0.101 nan 8.270 nan 0.000 0.424 43 Q N 0.158 119.961 119.800 0.005 0.000 2.403 43 Q HA 0.186 4.527 4.340 0.001 0.000 0.203 43 Q C -0.632 175.356 176.000 -0.019 0.000 0.932 43 Q CA 0.217 56.007 55.803 -0.022 0.000 0.945 43 Q CB 0.345 29.071 28.738 -0.020 0.000 1.045 43 Q HN 0.326 nan 8.270 nan 0.000 0.511 44 K N 0.203 120.600 120.400 -0.004 0.000 3.148 44 K HA -0.169 4.151 4.320 0.001 0.000 0.267 44 K C -0.643 175.958 176.600 0.001 0.000 0.996 44 K CA 0.688 56.977 56.287 0.002 0.000 0.737 44 K CB -2.269 30.227 32.500 -0.006 0.000 1.308 44 K HN 0.382 nan 8.250 nan 0.000 0.470 45 S N -1.124 114.576 115.700 -0.001 0.000 2.638 45 S HA 0.653 5.124 4.470 0.001 0.000 0.298 45 S C 0.253 174.850 174.600 -0.005 0.000 1.111 45 S CA -0.602 57.595 58.200 -0.005 0.000 1.027 45 S CB 1.839 65.032 63.200 -0.011 0.000 1.064 45 S HN 0.349 nan 8.310 nan 0.000 0.525 46 K N -0.068 120.329 120.400 -0.006 0.000 2.484 46 K HA 0.349 4.669 4.320 0.001 0.000 0.280 46 K C 0.042 176.632 176.600 -0.016 0.000 1.013 46 K CA -0.081 56.202 56.287 -0.007 0.000 1.029 46 K CB -0.853 31.643 32.500 -0.005 0.000 0.902 46 K HN 1.011 nan 8.250 nan 0.000 0.481 47 C N 2.013 121.299 119.300 -0.023 0.000 2.345 47 C HA 0.752 5.212 4.460 0.001 0.000 0.323 47 C C 0.182 175.146 174.990 -0.043 0.000 1.276 47 C CA 0.303 59.295 59.018 -0.042 0.000 1.543 47 C CB 0.094 27.793 27.740 -0.068 0.000 2.211 47 C HN 0.920 nan 8.230 nan 0.000 0.493 48 D N 3.499 123.874 120.400 -0.042 0.000 2.485 48 D HA 0.633 5.273 4.640 0.001 0.000 0.256 48 D C 0.274 176.547 176.300 -0.044 0.000 1.141 48 D CA 0.482 54.462 54.000 -0.034 0.000 0.942 48 D CB 1.212 41.998 40.800 -0.023 0.000 1.003 48 D HN 1.162 nan 8.370 nan 0.000 0.507 49 A N 0.184 122.969 122.820 -0.059 0.000 2.385 49 A HA 0.757 5.077 4.320 0.001 0.000 0.209 49 A C 1.654 179.218 177.584 -0.033 0.000 2.123 49 A CA 1.192 53.189 52.037 -0.066 0.000 1.674 49 A CB -0.822 18.099 19.000 -0.131 0.000 1.212 49 A HN 1.855 nan 8.150 nan 0.000 0.422 57 C N -0.332 118.935 119.300 -0.055 0.000 2.775 57 C HA 0.209 4.669 4.460 0.001 0.000 0.391 57 C C 1.988 176.953 174.990 -0.041 0.000 1.295 57 C CA 0.922 59.908 59.018 -0.054 0.000 2.119 57 C CB -0.430 27.267 27.740 -0.071 0.000 2.705 57 C HN 0.774 nan 8.230 nan 0.000 0.710 58 T N 1.929 116.462 114.554 -0.035 0.000 2.580 58 T HA -0.166 4.185 4.350 0.001 0.000 0.265 58 T C 1.915 176.598 174.700 -0.028 0.000 1.063 58 T CA 2.059 64.142 62.100 -0.028 0.000 1.170 58 T CB -0.280 68.574 68.868 -0.023 0.000 0.863 58 T HN 0.738 nan 8.240 nan 0.000 0.418 59 K N 0.923 121.305 120.400 -0.030 0.000 2.034 59 K HA -0.086 4.234 4.320 0.001 0.000 0.214 59 K C 2.485 179.066 176.600 -0.032 0.000 1.051 59 K CA 1.110 57.380 56.287 -0.029 0.000 0.931 59 K CB -1.398 31.083 32.500 -0.031 0.000 0.715 59 K HN 0.394 nan 8.250 nan 0.000 0.446 60 C N 0.774 120.050 119.300 -0.039 0.000 2.402 60 C HA -0.070 4.391 4.460 0.001 0.000 0.301 60 C C 2.568 177.537 174.990 -0.035 0.000 1.455 60 C CA 0.406 59.399 59.018 -0.042 0.000 1.787 60 C CB -1.529 26.181 27.740 -0.051 0.000 1.726 60 C HN 0.475 nan 8.230 nan 0.000 0.565 61 A N 0.977 123.779 122.820 -0.030 0.000 1.843 61 A HA 0.122 4.442 4.320 0.001 0.000 0.213 61 A C 2.376 179.947 177.584 -0.023 0.000 1.239 61 A CA 1.750 53.772 52.037 -0.025 0.000 0.606 61 A CB -1.121 17.866 19.000 -0.022 0.000 0.903 61 A HN 0.422 nan 8.150 nan 0.000 0.455 62 K N -0.729 119.658 120.400 -0.021 0.000 2.374 62 K HA -0.167 4.154 4.320 0.001 0.000 0.202 62 K C 1.971 178.559 176.600 -0.020 0.000 1.044 62 K CA 2.830 59.106 56.287 -0.019 0.000 0.933 62 K CB -1.496 30.993 32.500 -0.018 0.000 0.745 62 K HN 0.850 nan 8.250 nan 0.000 0.474 63 K N 0.291 120.677 120.400 -0.024 0.000 2.367 63 K HA 0.159 4.479 4.320 0.001 0.000 0.195 63 K C 0.630 177.214 176.600 -0.026 0.000 1.060 63 K CA 0.546 56.817 56.287 -0.026 0.000 1.022 63 K CB -0.212 32.270 32.500 -0.030 0.000 0.894 63 K HN 0.723 nan 8.250 nan 0.000 0.540 64 N N 0.699 119.383 118.700 -0.026 0.000 2.642 64 N HA -0.166 4.574 4.740 0.001 0.000 0.269 64 N C -0.177 175.315 175.510 -0.029 0.000 1.073 64 N CA 0.678 53.713 53.050 -0.026 0.000 0.748 64 N CB -1.542 36.932 38.487 -0.021 0.000 0.894 64 N HN 0.761 nan 8.380 nan 0.000 0.548 65 V N -0.968 118.925 119.914 -0.035 0.000 3.130 65 V HA 0.743 4.863 4.120 0.001 0.000 0.310 65 V C -2.404 173.663 176.094 -0.045 0.000 1.158 65 V CA -1.815 60.461 62.300 -0.040 0.000 1.029 65 V CB 1.468 33.263 31.823 -0.047 0.000 1.057 65 V HN 0.030 nan 8.190 nan 0.000 0.436 66 P HA 0.150 nan 4.420 nan 0.000 0.257 66 P C -0.140 177.121 177.300 -0.065 0.000 1.227 66 P CA 0.185 63.255 63.100 -0.051 0.000 0.981 66 P CB -0.293 31.375 31.700 -0.052 0.000 1.044 67 C N 4.922 124.186 119.300 -0.059 0.000 2.485 67 C HA 0.460 4.920 4.460 0.001 0.000 0.408 67 C C 0.865 175.812 174.990 -0.072 0.000 1.034 67 C CA -0.514 58.461 59.018 -0.072 0.000 1.267 67 C CB -2.691 25.009 27.740 -0.065 0.000 1.703 67 C HN 0.534 nan 8.230 nan 0.000 0.530 68 I N 5.351 125.872 120.570 -0.081 0.000 2.720 68 I HA 0.546 4.717 4.170 0.001 0.000 0.287 68 I C 0.165 176.248 176.117 -0.057 0.000 1.090 68 I CA -0.285 60.980 61.300 -0.059 0.000 1.384 68 I CB 0.486 38.444 38.000 -0.070 0.000 1.420 68 I HN 0.531 nan 8.210 nan 0.000 0.575 69 L N 5.442 126.676 121.223 0.019 0.000 2.445 69 L HA 0.380 4.720 4.340 0.001 0.000 0.252 69 L C 0.703 177.770 176.870 0.328 0.000 1.105 69 L CA -0.482 54.418 54.840 0.100 0.000 0.943 69 L CB 0.268 42.418 42.059 0.152 0.000 1.277 69 L HN 0.917 nan 8.230 nan 0.000 0.465 70 K N 0.889 121.470 120.400 0.301 0.000 2.385 70 K HA 0.492 4.812 4.320 0.001 0.000 0.229 70 K C 1.373 178.207 176.600 0.390 0.000 1.089 70 K CA 0.182 56.641 56.287 0.286 0.000 1.060 70 K CB -0.080 32.534 32.500 0.191 0.000 1.698 70 K HN 0.596 nan 8.250 nan 0.000 0.469 71 R N 1.412 122.112 120.500 0.334 0.000 2.316 71 R HA -0.184 4.157 4.340 0.001 0.000 0.257 71 R C 1.234 177.580 176.300 0.076 0.000 1.198 71 R CA 2.207 58.318 56.100 0.020 0.000 1.026 71 R CB -0.915 29.095 30.300 -0.483 0.000 0.872 71 R HN 0.900 nan 8.270 nan 0.000 0.482 72 D N -2.359 118.113 120.400 0.121 0.000 2.424 72 D HA 0.077 4.718 4.640 0.001 0.000 0.220 72 D C -0.104 176.281 176.300 0.142 0.000 1.150 72 D CA -0.663 53.391 54.000 0.089 0.000 0.831 72 D CB -0.448 40.388 40.800 0.059 0.000 0.981 72 D HN 0.377 nan 8.370 nan 0.000 0.500 73 F N 2.492 122.492 119.950 0.084 0.000 2.384 73 F HA 0.447 4.974 4.527 0.001 0.000 0.338 73 F C -0.194 175.650 175.800 0.072 0.000 1.103 73 F CA -0.877 57.167 58.000 0.073 0.000 1.157 73 F CB 0.876 39.922 39.000 0.076 0.000 1.167 73 F HN -0.234 nan 8.300 nan 0.000 0.529 74 R N 5.902 125.581 120.500 -1.369 0.000 2.502 74 R HA 0.319 4.659 4.340 0.001 0.000 0.300 74 R C -0.573 174.940 176.300 -1.311 0.000 0.984 74 R CA -1.095 54.379 56.100 -1.043 0.000 0.882 74 R CB 1.868 31.940 30.300 -0.380 0.000 1.180 74 R HN 0.838 nan 8.270 nan 0.000 0.444 75 R N 1.085 121.039 120.500 -0.910 0.000 2.829 75 R HA 0.008 4.348 4.340 0.001 0.000 0.267 75 R C -0.782 175.508 176.300 -0.017 0.000 0.985 75 R CA 0.424 56.401 56.100 -0.206 0.000 1.128 75 R CB 0.178 30.429 30.300 -0.082 0.000 1.010 75 R HN 0.315 nan 8.270 nan 0.000 0.449 76 T N 1.950 116.558 114.554 0.090 0.000 2.794 76 T HA 0.220 4.570 4.350 0.001 0.000 0.280 76 T C -1.040 173.656 174.700 -0.008 0.000 0.987 76 T CA -0.322 61.844 62.100 0.110 0.000 0.993 76 T CB 0.492 69.434 68.868 0.124 0.000 0.939 76 T HN 0.422 nan 8.240 nan 0.000 0.449 77 Y N 4.571 124.882 120.300 0.019 0.000 2.667 77 Y HA 0.172 4.723 4.550 0.001 0.000 0.340 77 Y C 1.817 177.727 175.900 0.016 0.000 1.303 77 Y CA -0.779 57.329 58.100 0.013 0.000 1.769 77 Y CB -0.097 38.364 38.460 0.003 0.000 1.804 77 Y HN 0.536 nan 8.280 nan 0.000 0.451 78 K N 0.550 120.957 120.400 0.012 0.000 2.005 78 K HA -0.342 3.978 4.320 0.001 0.000 0.229 78 K C 1.981 178.605 176.600 0.039 0.000 1.050 78 K CA 1.787 58.085 56.287 0.018 0.000 0.994 78 K CB -0.354 32.136 32.500 -0.017 0.000 0.736 78 K HN 0.477 nan 8.250 nan 0.000 0.448 79 R N 0.201 120.721 120.500 0.034 0.000 2.264 79 R HA -0.241 4.099 4.340 0.001 0.000 0.223 79 R C 2.388 178.723 176.300 0.057 0.000 1.090 79 R CA 2.430 58.555 56.100 0.042 0.000 0.857 79 R CB -1.172 29.158 30.300 0.049 0.000 0.835 79 R HN 0.442 nan 8.270 nan 0.000 0.428 80 A N 0.967 123.839 122.820 0.086 0.000 1.929 80 A HA -0.327 3.993 4.320 0.001 0.000 0.221 80 A C 2.208 179.830 177.584 0.063 0.000 1.211 80 A CA 2.220 54.302 52.037 0.075 0.000 0.657 80 A CB -0.926 18.129 19.000 0.091 0.000 0.827 80 A HN 0.440 nan 8.150 nan 0.000 0.462 81 R N 0.379 120.927 120.500 0.080 0.000 2.132 81 R HA -0.233 4.107 4.340 0.001 0.000 0.233 81 R C 1.720 178.044 176.300 0.041 0.000 1.125 81 R CA 2.610 58.747 56.100 0.063 0.000 0.914 81 R CB -1.227 29.116 30.300 0.072 0.000 0.845 81 R HN 0.612 nan 8.270 nan 0.000 0.431 82 N N 0.899 119.617 118.700 0.030 0.000 2.258 82 N HA -0.156 4.584 4.740 0.001 0.000 0.187 82 N C 1.674 177.194 175.510 0.016 0.000 1.012 82 N CA 1.623 54.680 53.050 0.011 0.000 0.870 82 N CB -0.124 38.363 38.487 -0.001 0.000 0.977 82 N HN 0.461 nan 8.380 nan 0.000 0.434 83 E N 0.406 120.622 120.200 0.027 0.000 2.051 83 E HA -0.172 4.178 4.350 0.001 0.000 0.192 83 E C 2.056 178.678 176.600 0.036 0.000 0.991 83 E CA 1.129 57.547 56.400 0.030 0.000 0.799 83 E CB -0.215 29.504 29.700 0.032 0.000 0.748 83 E HN 0.448 nan 8.360 nan 0.000 0.449 84 A N 1.904 124.746 122.820 0.037 0.000 1.851 84 A HA -0.220 4.100 4.320 0.001 0.000 0.216 84 A C 2.249 179.865 177.584 0.052 0.000 1.195 84 A CA 1.363 53.425 52.037 0.041 0.000 0.622 84 A CB -0.893 18.129 19.000 0.037 0.000 0.831 84 A HN 0.152 nan 8.150 nan 0.000 0.444 85 I N -0.682 119.916 120.570 0.046 0.000 2.074 85 I HA -0.371 3.799 4.170 0.001 0.000 0.238 85 I C 2.680 178.851 176.117 0.089 0.000 1.037 85 I CA 2.317 63.648 61.300 0.053 0.000 1.301 85 I CB -0.540 37.466 38.000 0.010 0.000 1.016 85 I HN 0.582 nan 8.210 nan 0.000 0.400 86 E N 0.900 121.133 120.200 0.056 0.000 2.160 86 E HA -0.306 4.044 4.350 0.001 0.000 0.195 86 E C 2.194 178.887 176.600 0.154 0.000 0.991 86 E CA 1.564 58.022 56.400 0.095 0.000 0.810 86 E CB 0.014 29.741 29.700 0.045 0.000 0.742 86 E HN 0.354 nan 8.360 nan 0.000 0.466 87 K N 0.415 120.876 120.400 0.101 0.000 2.001 87 K HA -0.145 4.175 4.320 0.001 0.000 0.208 87 K C 2.229 178.885 176.600 0.093 0.000 1.048 87 K CA 1.163 57.500 56.287 0.084 0.000 0.932 87 K CB 0.001 32.533 32.500 0.054 0.000 0.715 87 K HN 0.003 nan 8.250 nan 0.000 0.437 88 R N -0.351 120.208 120.500 0.098 0.000 2.081 88 R HA -0.148 4.193 4.340 0.001 0.000 0.235 88 R C 2.328 178.700 176.300 0.119 0.000 1.131 88 R CA 1.586 57.739 56.100 0.089 0.000 0.960 88 R CB -0.522 29.829 30.300 0.084 0.000 0.856 88 R HN 0.244 nan 8.270 nan 0.000 0.436 89 F N 2.377 122.332 119.950 0.008 0.000 2.126 89 F HA -0.272 4.255 4.527 0.000 0.000 0.299 89 F C 2.674 178.478 175.800 0.006 0.000 1.096 89 F CA 2.327 60.332 58.000 0.007 0.000 1.255 89 F CB -0.520 38.485 39.000 0.008 0.000 0.997 89 F HN -0.036 nan 8.300 nan 0.000 0.479 90 K N 0.541 120.990 120.400 0.083 0.000 1.991 90 K HA -0.163 4.157 4.320 0.001 0.000 0.212 90 K C 2.086 178.635 176.600 -0.086 0.000 1.049 90 K CA 2.371 58.644 56.287 -0.023 0.000 0.932 90 K CB -1.980 30.549 32.500 0.049 0.000 0.717 90 K HN 0.507 nan 8.250 nan 0.000 0.441 91 E N 0.367 120.544 120.200 -0.038 0.000 2.136 91 E HA -0.087 4.264 4.350 0.001 0.000 0.202 91 E C 2.676 179.226 176.600 -0.083 0.000 1.019 91 E CA 3.224 59.599 56.400 -0.043 0.000 0.819 91 E CB -1.790 27.900 29.700 -0.018 0.000 0.739 91 E HN 1.198 nan 8.360 nan 0.000 0.458 92 L N 1.041 122.185 121.223 -0.132 0.000 1.990 92 L HA -0.162 4.178 4.340 0.001 0.000 0.213 92 L C 3.175 179.937 176.870 -0.181 0.000 1.072 92 L CA 4.165 58.903 54.840 -0.171 0.000 0.755 92 L CB -2.279 39.620 42.059 -0.267 0.000 0.889 92 L HN 0.826 nan 8.230 nan 0.000 0.432 93 T N -1.648 112.760 114.554 -0.243 0.000 2.720 93 T HA -0.194 4.156 4.350 0.001 0.000 0.268 93 T C 2.228 176.866 174.700 -0.102 0.000 1.037 93 T CA 3.432 65.424 62.100 -0.180 0.000 1.144 93 T CB -0.690 68.068 68.868 -0.183 0.000 0.864 93 T HN 1.008 nan 8.240 nan 0.000 0.444 94 R N 0.737 121.187 120.500 -0.083 0.000 2.328 94 R HA 0.283 4.624 4.340 0.001 0.000 0.207 94 R C 2.459 178.731 176.300 -0.047 0.000 1.056 94 R CA 1.941 58.010 56.100 -0.052 0.000 1.016 94 R CB -2.037 28.240 30.300 -0.038 0.000 0.872 94 R HN 0.862 nan 8.270 nan 0.000 0.471 95 T N -1.389 113.130 114.554 -0.059 0.000 3.039 95 T HA 0.437 4.787 4.350 0.001 0.000 0.250 95 T C 2.473 177.145 174.700 -0.047 0.000 1.052 95 T CA 1.364 63.435 62.100 -0.047 0.000 1.125 95 T CB -0.175 68.663 68.868 -0.050 0.000 0.908 95 T HN 0.541 nan 8.240 nan 0.000 0.473 96 L N 1.215 122.402 121.223 -0.061 0.000 2.093 96 L HA 0.148 4.489 4.340 0.001 0.000 0.208 96 L C 2.619 179.465 176.870 -0.040 0.000 1.085 96 L CA 2.356 57.164 54.840 -0.053 0.000 0.755 96 L CB -1.812 40.205 42.059 -0.069 0.000 0.904 96 L HN 0.448 nan 8.230 nan 0.000 0.435 97 T N 0.670 115.199 114.554 -0.041 0.000 3.361 97 T HA 0.342 4.692 4.350 0.001 0.000 0.251 97 T C 1.038 175.724 174.700 -0.024 0.000 1.131 97 T CA 0.889 62.971 62.100 -0.030 0.000 1.001 97 T CB -1.232 67.619 68.868 -0.029 0.000 1.003 97 T HN 0.997 nan 8.240 nan 0.000 0.558 98 N N -0.106 118.579 118.700 -0.025 0.000 2.577 98 N HA 0.591 5.332 4.740 0.001 0.000 0.285 98 N C -0.225 175.274 175.510 -0.018 0.000 1.658 98 N CA 0.206 53.245 53.050 -0.019 0.000 0.865 98 N CB -0.064 38.412 38.487 -0.019 0.000 1.419 98 N HN 0.468 nan 8.380 nan 0.000 0.495 99 L N 0.000 121.212 121.223 -0.018 0.000 0.000 99 L HA 0.000 4.340 4.340 0.001 0.000 0.000 99 L CA 0.000 54.831 54.840 -0.016 0.000 0.000 99 L CB 0.000 42.048 42.059 -0.018 0.000 0.000 99 L HN 0.000 nan 8.230 nan 0.000 0.000