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 1sfk_1_B DATA FIRST_RESID 40 DATA SEQUENCE RGPTRFVLAL LAFFRFTAIA PTRAVLDRWR SVNKQTAMKH LLSFKKELGT DATA SEQUENCE LTSAINR 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 40 R HA 0.000 nan 4.340 nan 0.000 0.208 40 R C 0.000 176.293 176.300 -0.012 0.000 0.893 40 R CA 0.000 56.101 56.100 0.002 0.000 0.921 40 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 41 G N 0.984 109.775 108.800 -0.014 0.000 2.631 41 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.504 41 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.504 41 G C -2.551 172.362 174.900 0.022 0.000 1.306 41 G CA -0.741 44.338 45.100 -0.034 0.000 0.897 41 G HN 0.511 nan 8.290 nan 0.000 0.520 42 P HA 0.107 nan 4.420 nan 0.000 0.260 42 P C 1.504 178.904 177.300 0.168 0.000 1.172 42 P CA 0.917 64.089 63.100 0.119 0.000 0.760 42 P CB 0.084 31.890 31.700 0.177 0.000 0.773 43 T N 3.013 117.660 114.554 0.155 0.000 2.620 43 T HA -0.280 4.070 4.350 -0.000 0.000 0.267 43 T C 1.729 176.536 174.700 0.180 0.000 1.044 43 T CA 1.824 64.032 62.100 0.181 0.000 1.161 43 T CB -0.410 68.585 68.868 0.213 0.000 0.862 43 T HN 0.450 nan 8.240 nan 0.000 0.438 44 R N 0.097 120.621 120.500 0.040 0.000 2.081 44 R HA -0.009 4.331 4.340 -0.000 0.000 0.235 44 R C 2.240 178.607 176.300 0.111 0.000 1.131 44 R CA 1.208 57.169 56.100 -0.232 0.000 0.960 44 R CB -0.597 29.339 30.300 -0.607 0.000 0.856 44 R HN 0.431 nan 8.270 nan 0.000 0.436 45 F N 0.100 120.063 119.950 0.023 0.000 2.075 45 F HA -0.232 4.295 4.527 -0.000 0.000 0.297 45 F C 2.126 177.969 175.800 0.071 0.000 1.113 45 F CA 1.574 59.593 58.000 0.032 0.000 1.218 45 F CB -0.137 38.872 39.000 0.014 0.000 0.984 45 F HN -0.155 nan 8.300 nan 0.000 0.472 46 V N 0.515 120.652 119.914 0.370 0.000 2.332 46 V HA -0.333 3.786 4.120 -0.000 0.000 0.248 46 V C 2.328 178.587 176.094 0.275 0.000 1.055 46 V CA 1.774 64.247 62.300 0.287 0.000 1.038 46 V CB -0.636 31.317 31.823 0.217 0.000 0.651 46 V HN 0.350 nan 8.190 nan 0.000 0.450 47 L N -0.275 121.124 121.223 0.294 0.000 2.027 47 L HA -0.149 4.191 4.340 -0.000 0.000 0.206 47 L C 2.781 179.868 176.870 0.362 0.000 1.074 47 L CA 1.597 56.651 54.840 0.357 0.000 0.745 47 L CB -0.873 41.412 42.059 0.377 0.000 0.898 47 L HN 0.386 nan 8.230 nan 0.000 0.433 48 A N 0.006 122.991 122.820 0.275 0.000 1.892 48 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 48 A C 2.170 179.684 177.584 -0.118 0.000 1.188 48 A CA 1.665 53.582 52.037 -0.200 0.000 0.631 48 A CB -0.748 17.989 19.000 -0.438 0.000 0.822 48 A HN 0.281 nan 8.150 nan 0.000 0.447 49 L N -0.448 120.803 121.223 0.047 0.000 2.013 49 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 49 L C 2.474 179.545 176.870 0.335 0.000 1.073 49 L CA 1.698 56.645 54.840 0.179 0.000 0.753 49 L CB -0.747 41.523 42.059 0.351 0.000 0.890 49 L HN 0.472 nan 8.230 nan 0.000 0.432 50 L N -1.343 120.035 121.223 0.258 0.000 2.012 50 L HA -0.276 4.064 4.340 -0.000 0.000 0.210 50 L C 2.525 179.365 176.870 -0.050 0.000 1.073 50 L CA 1.741 56.667 54.840 0.144 0.000 0.748 50 L CB -0.588 41.487 42.059 0.027 0.000 0.891 50 L HN 0.383 nan 8.230 nan 0.000 0.431 51 A N -0.240 122.470 122.820 -0.182 0.000 1.892 51 A HA -0.341 3.979 4.320 -0.000 0.000 0.218 51 A C 2.138 179.069 177.584 -1.088 0.000 1.188 51 A CA 2.120 53.773 52.037 -0.640 0.000 0.631 51 A CB -1.131 17.532 19.000 -0.562 0.000 0.822 51 A HN 0.539 nan 8.150 nan 0.000 0.447 52 F N -0.756 118.759 119.950 -0.725 0.000 2.134 52 F HA -0.142 4.385 4.527 -0.000 0.000 0.299 52 F C 1.831 177.421 175.800 -0.349 0.000 1.097 52 F CA 1.678 59.367 58.000 -0.519 0.000 1.264 52 F CB -0.275 38.495 39.000 -0.384 0.000 1.001 52 F HN 0.202 nan 8.300 nan 0.000 0.479 53 F N 0.058 119.868 119.950 -0.233 0.000 2.451 53 F HA -0.044 4.483 4.527 -0.000 0.000 0.299 53 F C 2.402 178.045 175.800 -0.262 0.000 1.101 53 F CA 0.898 58.765 58.000 -0.221 0.000 1.436 53 F CB -0.221 38.725 39.000 -0.090 0.000 1.074 53 F HN -0.144 nan 8.300 nan 0.000 0.553 54 R N -1.420 118.989 120.500 -0.152 0.000 2.175 54 R HA 0.028 4.368 4.340 -0.000 0.000 0.202 54 R C 1.939 178.242 176.300 0.005 0.000 1.018 54 R CA 0.490 56.526 56.100 -0.107 0.000 1.029 54 R CB -0.130 30.085 30.300 -0.141 0.000 0.959 54 R HN 0.064 nan 8.270 nan 0.000 0.480 55 F N 0.818 120.669 119.950 -0.166 0.000 2.084 55 F HA -0.030 4.497 4.527 -0.000 0.000 0.296 55 F C 1.181 176.838 175.800 -0.238 0.000 1.111 55 F CA 0.797 58.687 58.000 -0.183 0.000 1.224 55 F CB -1.160 37.722 39.000 -0.197 0.000 0.991 55 F HN -0.180 nan 8.300 nan 0.000 0.471 56 T N 1.111 115.546 114.554 -0.199 0.000 2.901 56 T HA 0.389 4.739 4.350 -0.000 0.000 0.301 56 T C 0.634 175.242 174.700 -0.153 0.000 1.012 56 T CA -0.107 61.829 62.100 -0.274 0.000 1.135 56 T CB 1.097 69.618 68.868 -0.578 0.000 0.936 56 T HN 0.254 nan 8.240 nan 0.000 0.539 57 A N 4.375 127.145 122.820 -0.083 0.000 3.051 57 A HA 0.398 4.718 4.320 -0.000 0.000 0.257 57 A C 0.258 177.831 177.584 -0.017 0.000 1.785 57 A CA -0.313 51.700 52.037 -0.039 0.000 1.420 57 A CB -0.994 17.991 19.000 -0.025 0.000 1.063 57 A HN 0.821 nan 8.150 nan 0.000 0.630 58 I N 1.133 121.707 120.570 0.006 0.000 2.404 58 I HA 0.411 4.581 4.170 -0.000 0.000 0.293 58 I C 0.672 176.872 176.117 0.138 0.000 0.992 58 I CA -0.585 60.777 61.300 0.103 0.000 1.149 58 I CB 1.971 40.089 38.000 0.197 0.000 1.315 58 I HN 0.413 nan 8.210 nan 0.000 0.446 59 A N 8.162 131.020 122.820 0.063 0.000 2.396 59 A HA 0.521 4.841 4.320 -0.000 0.000 0.279 59 A C -2.354 175.137 177.584 -0.155 0.000 1.165 59 A CA -1.033 50.985 52.037 -0.033 0.000 0.824 59 A CB -0.652 18.329 19.000 -0.032 0.000 1.100 59 A HN 0.390 nan 8.150 nan 0.000 0.516 60 P HA 0.285 nan 4.420 nan 0.000 0.274 60 P C 0.277 177.257 177.300 -0.534 0.000 1.231 60 P CA -0.187 62.350 63.100 -0.938 0.000 0.790 60 P CB 0.496 31.740 31.700 -0.761 0.000 0.951 61 T N -0.647 113.590 114.554 -0.529 0.000 2.926 61 T HA 0.184 4.533 4.350 -0.000 0.000 0.307 61 T C 1.270 175.877 174.700 -0.154 0.000 1.059 61 T CA -0.492 61.478 62.100 -0.216 0.000 1.122 61 T CB 0.574 69.379 68.868 -0.105 0.000 0.972 61 T HN 0.208 nan 8.240 nan 0.000 0.545 62 R N 1.561 122.010 120.500 -0.084 0.000 2.117 62 R HA -0.123 4.216 4.340 -0.000 0.000 0.243 62 R C 2.734 179.018 176.300 -0.027 0.000 1.143 62 R CA 1.738 57.809 56.100 -0.048 0.000 0.968 62 R CB -0.977 29.308 30.300 -0.026 0.000 0.863 62 R HN 0.877 nan 8.270 nan 0.000 0.444 63 A N -0.032 122.775 122.820 -0.023 0.000 1.972 63 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 63 A C 2.219 179.810 177.584 0.011 0.000 1.169 63 A CA 1.528 53.564 52.037 -0.001 0.000 0.635 63 A CB -0.324 18.678 19.000 0.003 0.000 0.810 63 A HN 0.149 nan 8.150 nan 0.000 0.446 64 V N -0.261 119.641 119.914 -0.020 0.000 2.346 64 V HA -0.146 3.974 4.120 -0.000 0.000 0.244 64 V C 2.431 178.546 176.094 0.035 0.000 1.037 64 V CA 1.269 63.569 62.300 -0.000 0.000 1.029 64 V CB -0.778 30.988 31.823 -0.094 0.000 0.663 64 V HN 0.508 nan 8.190 nan 0.000 0.454 65 L N 0.396 121.608 121.223 -0.018 0.000 2.042 65 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 65 L C 2.287 179.246 176.870 0.148 0.000 1.076 65 L CA 2.399 57.269 54.840 0.051 0.000 0.749 65 L CB -1.190 40.859 42.059 -0.017 0.000 0.893 65 L HN 0.389 nan 8.230 nan 0.000 0.432 66 D N -0.733 119.715 120.400 0.081 0.000 2.158 66 D HA -0.252 4.388 4.640 -0.000 0.000 0.197 66 D C 2.264 178.615 176.300 0.084 0.000 0.995 66 D CA 1.330 55.373 54.000 0.071 0.000 0.846 66 D CB 0.069 40.892 40.800 0.038 0.000 0.941 66 D HN 0.144 nan 8.370 nan 0.000 0.456 67 R N -0.230 120.335 120.500 0.107 0.000 2.127 67 R HA -0.050 4.290 4.340 -0.000 0.000 0.217 67 R C 2.101 178.485 176.300 0.139 0.000 1.074 67 R CA 0.793 56.955 56.100 0.103 0.000 0.991 67 R CB -0.870 29.492 30.300 0.103 0.000 0.895 67 R HN 0.401 nan 8.270 nan 0.000 0.450 68 W N 1.610 122.921 121.300 0.019 0.000 2.364 68 W HA -0.216 4.444 4.660 -0.000 0.000 0.281 68 W C 0.426 176.955 176.519 0.016 0.000 1.219 68 W CA 1.355 58.714 57.345 0.024 0.000 1.220 68 W CB 0.030 29.500 29.460 0.016 0.000 1.127 68 W HN 0.102 nan 8.180 nan 0.000 0.556 69 R N -0.007 120.417 120.500 -0.126 0.000 2.276 69 R HA 0.018 4.358 4.340 -0.000 0.000 0.196 69 R C 2.203 178.388 176.300 -0.192 0.000 0.961 69 R CA 1.275 57.233 56.100 -0.237 0.000 1.024 69 R CB -0.114 30.159 30.300 -0.045 0.000 0.940 69 R HN -0.037 nan 8.270 nan 0.000 0.480 70 S N -0.385 115.240 115.700 -0.126 0.000 2.514 70 S HA 0.107 4.577 4.470 -0.000 0.000 0.223 70 S C 0.453 175.000 174.600 -0.089 0.000 1.046 70 S CA -0.366 57.784 58.200 -0.083 0.000 0.914 70 S CB 0.486 63.668 63.200 -0.029 0.000 0.807 70 S HN -0.032 nan 8.310 nan 0.000 0.497 71 V N 4.336 124.190 119.914 -0.100 0.000 2.752 71 V HA -0.061 4.059 4.120 -0.000 0.000 0.306 71 V C 0.764 176.797 176.094 -0.101 0.000 1.099 71 V CA -0.339 61.917 62.300 -0.074 0.000 1.240 71 V CB -0.349 31.428 31.823 -0.076 0.000 0.887 71 V HN 0.505 nan 8.190 nan 0.000 0.499 72 N N 3.972 122.635 118.700 -0.063 0.000 2.414 72 N HA -0.051 4.689 4.740 -0.000 0.000 0.268 72 N C 1.261 176.717 175.510 -0.090 0.000 1.286 72 N CA -0.172 52.836 53.050 -0.070 0.000 0.896 72 N CB 0.324 38.781 38.487 -0.050 0.000 1.093 72 N HN 0.751 nan 8.380 nan 0.000 0.480 73 K N 2.978 123.316 120.400 -0.104 0.000 2.049 73 K HA -0.347 3.973 4.320 -0.000 0.000 0.219 73 K C 1.693 178.240 176.600 -0.088 0.000 1.056 73 K CA 2.369 58.592 56.287 -0.108 0.000 0.946 73 K CB -0.155 32.290 32.500 -0.091 0.000 0.723 73 K HN 0.724 nan 8.250 nan 0.000 0.453 74 Q N 0.166 119.919 119.800 -0.078 0.000 2.030 74 Q HA -0.137 4.203 4.340 -0.000 0.000 0.204 74 Q C 1.781 177.716 176.000 -0.109 0.000 0.986 74 Q CA 3.025 58.781 55.803 -0.079 0.000 0.843 74 Q CB -0.553 28.144 28.738 -0.068 0.000 0.904 74 Q HN 0.331 nan 8.270 nan 0.000 0.420 75 T N 0.462 114.945 114.554 -0.118 0.000 2.821 75 T HA -0.007 4.343 4.350 -0.000 0.000 0.267 75 T C 1.858 176.440 174.700 -0.196 0.000 1.046 75 T CA 1.148 63.136 62.100 -0.186 0.000 1.139 75 T CB -0.685 68.105 68.868 -0.130 0.000 0.871 75 T HN 0.490 nan 8.240 nan 0.000 0.454 76 A N 1.530 124.295 122.820 -0.091 0.000 1.908 76 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 76 A C 2.268 179.825 177.584 -0.045 0.000 1.181 76 A CA 1.940 53.959 52.037 -0.030 0.000 0.627 76 A CB -0.719 18.247 19.000 -0.058 0.000 0.818 76 A HN 0.375 nan 8.150 nan 0.000 0.445 77 M N 0.037 119.594 119.600 -0.072 0.000 2.067 77 M HA -0.133 4.347 4.480 -0.000 0.000 0.260 77 M C 2.099 178.338 176.300 -0.102 0.000 1.069 77 M CA 2.303 57.567 55.300 -0.061 0.000 1.117 77 M CB -0.470 32.097 32.600 -0.055 0.000 1.334 77 M HN 0.465 nan 8.290 nan 0.000 0.407 78 K N -1.242 119.064 120.400 -0.156 0.000 2.077 78 K HA -0.283 4.037 4.320 -0.000 0.000 0.213 78 K C 1.971 178.449 176.600 -0.204 0.000 1.051 78 K CA 2.016 58.186 56.287 -0.194 0.000 0.929 78 K CB -0.428 31.907 32.500 -0.277 0.000 0.715 78 K HN 0.466 nan 8.250 nan 0.000 0.451 79 H N 0.718 119.649 119.070 -0.232 0.000 2.307 79 H HA -0.018 4.537 4.556 -0.000 0.000 0.303 79 H C 2.308 177.119 175.328 -0.862 0.000 1.073 79 H CA 1.389 57.142 56.048 -0.490 0.000 1.338 79 H CB -0.505 28.984 29.762 -0.455 0.000 1.389 79 H HN 0.162 nan 8.280 nan 0.000 0.503 80 L N 0.152 121.107 121.223 -0.446 0.000 2.081 80 L HA -0.213 4.126 4.340 -0.000 0.000 0.212 80 L C 2.574 179.380 176.870 -0.107 0.000 1.080 80 L CA 0.901 55.564 54.840 -0.294 0.000 0.754 80 L CB -0.468 41.595 42.059 0.006 0.000 0.893 80 L HN 0.165 nan 8.230 nan 0.000 0.433 81 L N -1.332 119.841 121.223 -0.083 0.000 2.141 81 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 81 L C 2.734 179.625 176.870 0.034 0.000 1.094 81 L CA 1.026 55.865 54.840 -0.002 0.000 0.763 81 L CB -0.193 41.858 42.059 -0.012 0.000 0.908 81 L HN 0.163 nan 8.230 nan 0.000 0.437 82 S N -1.110 114.592 115.700 0.003 0.000 2.436 82 S HA -0.081 4.389 4.470 -0.000 0.000 0.228 82 S C 1.933 176.697 174.600 0.273 0.000 1.014 82 S CA 0.468 58.731 58.200 0.104 0.000 0.950 82 S CB -0.146 63.120 63.200 0.109 0.000 0.784 82 S HN 0.268 nan 8.310 nan 0.000 0.504 83 F N 2.106 122.114 119.950 0.096 0.000 2.069 83 F HA 0.041 4.568 4.527 -0.000 0.000 0.298 83 F C 2.288 178.145 175.800 0.096 0.000 1.113 83 F CA 0.851 58.910 58.000 0.099 0.000 1.214 83 F CB -1.202 37.874 39.000 0.126 0.000 0.978 83 F HN 0.212 nan 8.300 nan 0.000 0.474 84 K N 0.131 120.707 120.400 0.294 0.000 2.113 84 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 84 K C 2.121 178.796 176.600 0.125 0.000 1.047 84 K CA 1.627 58.020 56.287 0.178 0.000 0.928 84 K CB -0.175 32.403 32.500 0.130 0.000 0.716 84 K HN 0.093 nan 8.250 nan 0.000 0.446 85 K N 0.523 120.998 120.400 0.125 0.000 2.057 85 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 85 K C 1.956 178.605 176.600 0.082 0.000 1.050 85 K CA 1.126 57.465 56.287 0.088 0.000 0.935 85 K CB 0.215 32.763 32.500 0.080 0.000 0.715 85 K HN 0.058 nan 8.250 nan 0.000 0.439 86 E N 0.608 120.875 120.200 0.112 0.000 2.072 86 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 86 E C 2.040 178.668 176.600 0.047 0.000 0.985 86 E CA 0.883 57.330 56.400 0.079 0.000 0.801 86 E CB -0.123 29.631 29.700 0.090 0.000 0.750 86 E HN 0.315 nan 8.360 nan 0.000 0.452 87 L N 0.355 121.611 121.223 0.055 0.000 2.081 87 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 87 L C 2.495 179.365 176.870 0.001 0.000 1.080 87 L CA 1.368 56.213 54.840 0.008 0.000 0.754 87 L CB -0.854 41.207 42.059 0.003 0.000 0.893 87 L HN 0.209 nan 8.230 nan 0.000 0.433 88 G N -0.730 108.083 108.800 0.022 0.000 2.459 88 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 88 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 88 G C 1.531 176.436 174.900 0.008 0.000 1.183 88 G CA 1.346 46.455 45.100 0.015 0.000 0.776 88 G HN 0.295 nan 8.290 nan 0.000 0.552 89 T N 1.301 115.863 114.554 0.014 0.000 2.759 89 T HA -0.056 4.294 4.350 -0.000 0.000 0.269 89 T C 2.357 177.056 174.700 -0.002 0.000 1.042 89 T CA 0.952 63.057 62.100 0.008 0.000 1.140 89 T CB -0.158 68.717 68.868 0.013 0.000 0.864 89 T HN 0.147 nan 8.240 nan 0.000 0.455 90 L N 0.307 121.526 121.223 -0.008 0.000 2.131 90 L HA -0.051 4.289 4.340 -0.000 0.000 0.206 90 L C 2.866 179.722 176.870 -0.023 0.000 1.087 90 L CA 1.016 55.845 54.840 -0.018 0.000 0.767 90 L CB -0.868 41.174 42.059 -0.029 0.000 0.917 90 L HN 0.279 nan 8.230 nan 0.000 0.441 91 T N -0.331 114.209 114.554 -0.022 0.000 2.668 91 T HA -0.155 4.195 4.350 -0.000 0.000 0.262 91 T C 2.094 176.784 174.700 -0.016 0.000 1.045 91 T CA 1.783 63.869 62.100 -0.024 0.000 1.152 91 T CB -0.237 68.617 68.868 -0.023 0.000 0.864 91 T HN 0.483 nan 8.240 nan 0.000 0.419 92 S N 2.218 117.912 115.700 -0.010 0.000 2.419 92 S HA -0.050 4.420 4.470 -0.000 0.000 0.235 92 S C 2.377 176.973 174.600 -0.007 0.000 1.019 92 S CA 0.968 59.164 58.200 -0.007 0.000 0.982 92 S CB -0.690 62.509 63.200 -0.002 0.000 0.789 92 S HN 0.512 nan 8.310 nan 0.000 0.490 93 A N 2.180 124.995 122.820 -0.009 0.000 1.877 93 A HA 0.102 4.422 4.320 -0.000 0.000 0.216 93 A C 2.161 179.738 177.584 -0.011 0.000 1.186 93 A CA 1.441 53.472 52.037 -0.009 0.000 0.620 93 A CB -0.767 18.227 19.000 -0.010 0.000 0.822 93 A HN 0.583 nan 8.150 nan 0.000 0.443 94 I N -0.075 120.486 120.570 -0.015 0.000 3.291 94 I HA -0.107 4.063 4.170 -0.000 0.000 0.279 94 I C 1.856 177.964 176.117 -0.014 0.000 1.294 94 I CA 0.656 61.947 61.300 -0.016 0.000 1.428 94 I CB -0.396 37.591 38.000 -0.022 0.000 1.070 94 I HN 0.324 nan 8.210 nan 0.000 0.478 95 N N 1.110 119.803 118.700 -0.012 0.000 2.459 95 N HA -0.049 4.690 4.740 -0.000 0.000 0.181 95 N C 1.066 176.571 175.510 -0.008 0.000 1.046 95 N CA 0.452 53.496 53.050 -0.010 0.000 0.904 95 N CB 0.168 38.649 38.487 -0.009 0.000 0.964 95 N HN 0.192 nan 8.380 nan 0.000 0.444 96 R N 0.000 120.495 120.500 -0.008 0.000 2.786 96 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 96 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 96 R CB 0.000 30.297 30.300 -0.006 0.000 0.687 96 R HN 0.000 nan 8.270 nan 0.000 0.535