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 2o13_1_A DATA FIRST_RESID 119 DATA SEQUENCE KCPRCGKSVY AAEKVMGGGK PWHKTCFRCA ICGKSLESTN VTDKDGELYC DATA SEQUENCE KVCYAKNF 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 119 K HA 0.000 4.245 4.320 -0.125 0.000 0.191 119 K C 0.000 176.404 176.600 -0.327 0.000 0.988 119 K CA 0.000 56.197 56.287 -0.150 0.000 0.838 119 K CB 0.000 32.426 32.500 -0.124 0.000 1.064 120 C N 4.746 123.770 119.300 -0.459 0.000 2.520 120 C HA 0.352 4.192 4.460 -1.034 0.000 0.369 120 C C -0.858 173.769 174.990 -0.606 0.000 1.244 120 C CA -2.379 56.208 59.018 -0.718 0.000 1.677 120 C CB -1.062 26.192 27.740 -0.810 0.000 2.324 120 C HN 0.643 8.531 8.230 -0.406 0.098 0.557 121 P HA -0.007 4.223 4.420 -0.317 0.000 0.237 121 P C -0.198 176.880 177.300 -0.370 0.000 1.178 121 P CA 1.590 64.408 63.100 -0.471 0.000 0.766 121 P CB -0.207 31.218 31.700 -0.458 0.000 0.876 122 R N -2.556 117.681 120.500 -0.439 0.000 2.100 122 R HA 0.003 4.236 4.340 -0.179 0.000 0.220 122 R C 0.929 177.156 176.300 -0.123 0.000 1.091 122 R CA 1.013 56.976 56.100 -0.229 0.000 0.986 122 R CB -0.421 29.775 30.300 -0.174 0.000 0.888 122 R HN 0.047 7.857 8.270 -0.638 0.078 0.444 123 C N -3.680 115.549 119.300 -0.119 0.000 2.674 123 C HA 0.335 4.790 4.460 -0.008 0.000 0.276 123 C C 0.947 175.909 174.990 -0.047 0.000 1.300 123 C CA -0.056 58.947 59.018 -0.025 0.000 1.732 123 C CB 1.272 29.075 27.740 0.105 0.000 2.076 123 C HN -0.375 7.731 8.230 -0.206 0.000 0.548 124 G N 0.923 109.655 108.800 -0.113 0.000 2.182 124 G HA2 -0.396 3.499 3.960 -0.127 0.000 0.248 124 G HA3 -0.396 3.524 3.960 -0.066 0.000 0.248 124 G C -1.885 172.975 174.900 -0.066 0.000 1.042 124 G CA 0.364 45.406 45.100 -0.095 0.000 0.775 124 G HN 0.431 8.516 8.290 -0.185 0.093 0.501 125 K N -0.234 120.116 120.400 -0.082 0.000 2.376 125 K HA 0.400 4.721 4.320 0.002 0.000 0.257 125 K C -1.080 175.475 176.600 -0.075 0.000 0.939 125 K CA -3.004 53.274 56.287 -0.015 0.000 0.809 125 K CB 2.535 35.123 32.500 0.145 0.000 1.121 125 K HN -0.747 7.411 8.250 -0.154 0.000 0.425 126 S N 5.825 121.515 115.700 -0.016 0.000 2.549 126 S HA -0.075 4.372 4.470 -0.037 0.000 0.286 126 S C -1.035 173.591 174.600 0.042 0.000 1.314 126 S CA 1.542 59.742 58.200 -0.000 0.000 1.062 126 S CB 0.471 63.691 63.200 0.033 0.000 0.865 126 S HN 0.438 8.752 8.310 0.005 0.000 0.498 127 V N 3.706 123.643 119.914 0.039 0.000 2.680 127 V HA 0.105 4.313 4.120 0.148 0.000 0.309 127 V C -1.794 174.403 176.094 0.171 0.000 1.052 127 V CA -0.890 61.466 62.300 0.093 0.000 0.908 127 V CB 2.627 34.458 31.823 0.014 0.000 1.001 127 V HN 0.198 8.398 8.190 0.016 0.000 0.431 128 Y N 3.685 124.003 120.300 0.030 0.000 2.833 128 Y HA 0.109 4.668 4.550 0.014 0.000 0.319 128 Y C 0.179 176.088 175.900 0.015 0.000 1.254 128 Y CA -0.916 57.194 58.100 0.018 0.000 1.138 128 Y CB 3.828 42.296 38.460 0.014 0.000 1.352 128 Y HN -0.187 8.230 8.280 0.228 0.000 0.546 129 A N 0.294 123.099 122.820 -0.025 0.000 1.958 129 A HA -0.375 3.848 4.320 -0.160 0.000 0.221 129 A C 2.246 179.841 177.584 0.018 0.000 1.178 129 A CA 3.150 55.157 52.037 -0.050 0.000 0.642 129 A CB -1.000 18.014 19.000 0.023 0.000 0.816 129 A HN 0.367 8.542 8.150 0.041 0.000 0.453 130 A N -0.770 122.099 122.820 0.081 0.000 1.892 130 A HA -0.173 4.171 4.320 0.039 0.000 0.218 130 A C 1.396 178.999 177.584 0.032 0.000 1.188 130 A CA 2.540 54.610 52.037 0.055 0.000 0.631 130 A CB -0.471 18.572 19.000 0.071 0.000 0.822 130 A HN 0.215 8.429 8.150 0.150 0.026 0.447 131 E N -5.670 114.560 120.200 0.050 0.000 2.558 131 E HA 0.191 4.551 4.350 0.016 0.000 0.205 131 E C -1.621 174.983 176.600 0.006 0.000 1.006 131 E CA -1.300 55.126 56.400 0.044 0.000 0.961 131 E CB 0.278 30.049 29.700 0.117 0.000 1.044 131 E HN -0.365 8.042 8.360 0.078 0.000 0.465 132 K N 2.601 122.982 120.400 -0.033 0.000 2.165 132 K HA -0.188 4.108 4.320 -0.040 0.000 0.270 132 K C -0.527 175.980 176.600 -0.156 0.000 1.091 132 K CA 0.417 56.655 56.287 -0.081 0.000 1.019 132 K CB -1.206 31.212 32.500 -0.137 0.000 1.101 132 K HN -0.781 7.242 8.250 -0.024 0.212 0.397 133 V N 1.987 121.774 119.914 -0.212 0.000 2.328 133 V HA 0.403 4.240 4.120 -0.472 0.000 0.278 133 V C -1.214 174.682 176.094 -0.330 0.000 1.021 133 V CA -1.890 60.100 62.300 -0.517 0.000 0.838 133 V CB 1.483 32.635 31.823 -1.118 0.000 0.999 133 V HN 0.074 8.172 8.190 -0.110 0.026 0.447 134 M N 7.075 126.552 119.600 -0.205 0.000 2.319 134 M HA 0.212 4.849 4.480 0.056 -0.123 0.343 134 M C 0.433 176.763 176.300 0.050 0.000 1.364 134 M CA -0.122 55.166 55.300 -0.020 0.000 1.292 134 M CB -0.427 32.153 32.600 -0.033 0.000 1.432 134 M HN 0.746 8.881 8.290 -0.258 0.000 0.448 135 G N 1.344 110.114 108.800 -0.049 0.000 2.335 135 G HA2 0.369 4.226 3.960 -0.173 0.000 0.316 135 G HA3 0.369 3.756 3.960 -0.956 0.000 0.316 135 G C -1.019 173.827 174.900 -0.090 0.000 1.129 135 G CA -0.551 44.349 45.100 -0.334 0.000 0.899 135 G HN 0.096 8.351 8.290 -0.059 0.000 0.448 136 G N 3.257 112.031 108.800 -0.043 0.000 2.198 136 G HA2 -0.405 3.569 3.960 0.023 0.000 0.260 136 G HA3 -0.405 3.644 3.960 0.148 0.000 0.260 136 G C 0.470 175.429 174.900 0.097 0.000 1.025 136 G CA 0.142 45.282 45.100 0.067 0.000 0.769 136 G HN 0.586 8.815 8.290 -0.101 0.000 0.507 137 G N -3.491 105.346 108.800 0.062 0.000 2.159 137 G HA2 -0.352 3.623 3.960 0.024 0.000 0.256 137 G HA3 -0.352 3.635 3.960 0.045 0.000 0.256 137 G C -1.134 173.812 174.900 0.076 0.000 0.977 137 G CA 0.098 45.229 45.100 0.051 0.000 0.652 137 G HN 0.229 8.510 8.290 0.032 0.028 0.531 138 K N -1.252 119.240 120.400 0.153 0.000 2.464 138 K HA 0.546 4.916 4.320 0.085 0.000 0.253 138 K C -3.268 173.500 176.600 0.280 0.000 0.933 138 K CA -3.654 52.738 56.287 0.175 0.000 0.801 138 K CB 1.117 33.724 32.500 0.178 0.000 1.271 138 K HN -0.724 7.476 8.250 0.197 0.168 0.430 139 P HA -0.072 4.470 4.420 0.106 -0.058 0.266 139 P C -1.745 175.723 177.300 0.281 0.000 1.215 139 P CA -0.303 62.884 63.100 0.145 0.000 0.763 139 P CB -0.000 31.700 31.700 0.000 0.000 0.806 140 W N 1.588 122.871 121.300 -0.029 0.000 2.481 140 W HA 0.195 4.771 4.660 -0.140 0.000 0.369 140 W C 0.120 176.626 176.519 -0.021 0.000 1.235 140 W CA -2.178 55.147 57.345 -0.034 0.000 1.344 140 W CB 1.806 31.342 29.460 0.127 0.000 1.360 140 W HN 0.589 8.917 8.180 0.432 0.111 0.658 141 H N -0.574 118.662 119.070 0.277 0.000 2.848 141 H HA -0.089 4.538 4.556 0.120 0.000 0.341 141 H C 1.256 176.717 175.328 0.221 0.000 1.060 141 H CA 0.765 56.919 56.048 0.177 0.000 1.444 141 H CB 0.530 30.366 29.762 0.122 0.000 1.446 141 H HN 0.269 8.516 8.280 -0.055 0.000 0.583 142 K N 4.993 125.545 120.400 0.253 0.000 2.211 142 K HA -0.408 4.016 4.320 0.174 0.000 0.204 142 K C 1.037 177.778 176.600 0.235 0.000 1.047 142 K CA 3.578 59.975 56.287 0.184 0.000 0.935 142 K CB -0.062 32.483 32.500 0.074 0.000 0.728 142 K HN 0.220 8.720 8.250 0.211 -0.124 0.452 143 T N -4.329 110.353 114.554 0.213 0.000 2.867 143 T HA -0.176 4.256 4.350 0.137 0.000 0.268 143 T C 1.020 175.851 174.700 0.218 0.000 1.057 143 T CA 3.102 65.305 62.100 0.172 0.000 1.136 143 T CB -0.703 68.230 68.868 0.108 0.000 0.874 143 T HN 0.137 8.478 8.240 0.214 0.027 0.466 144 C N 0.330 119.822 119.300 0.321 0.000 2.799 144 C HA 0.244 4.857 4.460 0.255 0.000 0.267 144 C C 0.716 175.982 174.990 0.459 0.000 1.257 144 C CA -0.038 59.194 59.018 0.356 0.000 1.702 144 C CB -0.657 27.302 27.740 0.365 0.000 1.934 144 C HN -0.376 7.928 8.230 0.382 0.156 0.594 145 F N 6.029 126.115 119.950 0.227 0.000 2.677 145 F HA -0.134 4.323 4.527 -0.117 0.000 0.358 145 F C -2.479 173.311 175.800 -0.016 0.000 1.266 145 F CA 0.968 58.983 58.000 0.025 0.000 1.262 145 F CB -1.854 37.143 39.000 -0.004 0.000 1.684 145 F HN 0.520 8.894 8.300 0.509 0.231 0.671 146 R N 0.745 121.160 120.500 -0.142 0.000 2.781 146 R HA 0.705 5.074 4.340 -0.097 -0.088 0.268 146 R C -2.125 174.087 176.300 -0.146 0.000 1.047 146 R CA -2.261 53.787 56.100 -0.087 0.000 0.925 146 R CB 3.672 33.999 30.300 0.045 0.000 1.246 146 R HN -0.332 7.825 8.270 -0.165 0.014 0.456 147 C N -1.786 117.476 119.300 -0.064 0.000 2.417 147 C HA 0.647 5.177 4.460 -0.168 -0.171 0.324 147 C C -0.044 174.961 174.990 0.024 0.000 1.240 147 C CA -2.652 56.338 59.018 -0.047 0.000 1.632 147 C CB 2.771 30.569 27.740 0.096 0.000 2.241 147 C HN -0.019 8.198 8.230 -0.023 0.000 0.499 148 A N 5.922 128.751 122.820 0.014 0.000 2.239 148 A HA -0.006 4.344 4.320 0.050 0.000 0.209 148 A C 0.529 178.163 177.584 0.083 0.000 1.171 148 A CA 1.851 53.918 52.037 0.050 0.000 0.768 148 A CB -0.625 18.400 19.000 0.041 0.000 0.790 148 A HN 1.023 9.136 8.150 -0.061 0.000 0.478 149 I N -0.864 119.781 120.570 0.126 0.000 2.233 149 I HA -0.329 3.909 4.170 0.112 0.000 0.243 149 I C 1.387 177.553 176.117 0.081 0.000 1.093 149 I CA 2.345 63.720 61.300 0.125 0.000 1.380 149 I CB 0.388 38.490 38.000 0.170 0.000 1.067 149 I HN -0.359 7.851 8.210 0.149 0.089 0.413 150 C N -4.689 114.657 119.300 0.078 0.000 2.700 150 C HA 0.373 4.862 4.460 0.049 0.000 0.297 150 C C 1.138 176.158 174.990 0.049 0.000 1.293 150 C CA -0.726 58.326 59.018 0.057 0.000 1.756 150 C CB 2.830 30.604 27.740 0.057 0.000 2.210 150 C HN -0.178 8.106 8.230 0.090 0.000 0.553 151 G N 2.271 111.102 108.800 0.052 0.000 2.140 151 G HA2 -0.385 3.604 3.960 0.050 0.000 0.211 151 G HA3 -0.385 3.600 3.960 0.043 0.000 0.211 151 G C -1.777 173.151 174.900 0.046 0.000 1.013 151 G CA -0.055 45.073 45.100 0.047 0.000 0.705 151 G HN 0.023 8.349 8.290 0.059 0.000 0.508 152 K N 0.834 121.261 120.400 0.045 0.000 2.265 152 K HA 0.287 4.633 4.320 0.045 0.000 0.267 152 K C -1.468 175.158 176.600 0.043 0.000 0.994 152 K CA -1.560 54.752 56.287 0.043 0.000 0.860 152 K CB 1.765 34.289 32.500 0.040 0.000 1.099 152 K HN -0.585 7.693 8.250 0.047 0.000 0.448 153 S N 5.087 120.823 115.700 0.060 0.000 2.565 153 S HA 0.050 4.681 4.470 0.089 -0.109 0.274 153 S C -0.017 174.638 174.600 0.091 0.000 1.309 153 S CA -0.346 57.906 58.200 0.087 0.000 1.043 153 S CB 0.623 63.886 63.200 0.104 0.000 0.939 153 S HN 0.283 8.628 8.310 0.058 0.000 0.504 154 L N 2.284 123.592 121.223 0.142 0.000 2.307 154 L HA 0.181 4.577 4.340 0.095 0.000 0.284 154 L C 0.074 177.104 176.870 0.267 0.000 1.023 154 L CA -0.808 54.129 54.840 0.163 0.000 0.810 154 L CB 1.529 43.608 42.059 0.035 0.000 1.231 154 L HN 0.944 9.186 8.230 0.192 0.103 0.423 155 E N 3.572 123.863 120.200 0.151 0.000 1.775 155 E HA -0.100 4.298 4.350 0.080 0.000 0.266 155 E C 0.186 176.833 176.600 0.079 0.000 1.191 155 E CA 0.139 56.596 56.400 0.095 0.000 1.048 155 E CB -1.915 27.818 29.700 0.055 0.000 1.081 155 E HN 0.546 8.973 8.360 0.111 0.000 0.434 156 S N 1.421 117.133 115.700 0.019 0.000 1.619 156 S HA -0.451 3.785 4.470 -0.390 0.000 0.235 156 S C -0.539 174.054 174.600 -0.011 0.000 0.805 156 S CA 3.390 61.503 58.200 -0.146 0.000 1.403 156 S CB -0.797 62.348 63.200 -0.091 0.000 1.782 156 S HN 0.565 8.857 8.310 0.031 0.037 0.524 157 T N 0.180 114.817 114.554 0.139 0.000 2.765 157 T HA 0.123 4.598 4.350 0.207 0.000 0.251 157 T C -0.798 174.016 174.700 0.190 0.000 1.027 157 T CA -0.834 61.367 62.100 0.169 0.000 1.030 157 T CB 1.271 70.172 68.868 0.055 0.000 1.935 157 T HN -0.010 8.188 8.240 0.099 0.101 0.563 158 N N -3.055 115.677 118.700 0.053 0.000 2.782 158 N HA -0.260 4.462 4.740 -0.030 0.000 0.251 158 N C -1.820 173.617 175.510 -0.122 0.000 1.101 158 N CA 0.692 53.732 53.050 -0.017 0.000 0.764 158 N CB -0.361 38.130 38.487 0.008 0.000 1.122 158 N HN 0.158 8.557 8.380 0.032 0.000 0.561 159 V N -1.240 118.588 119.914 -0.143 0.000 2.465 159 V HA 0.075 3.878 4.120 -0.528 0.000 0.279 159 V C -0.738 175.181 176.094 -0.291 0.000 1.045 159 V CA -0.041 62.056 62.300 -0.340 0.000 0.938 159 V CB 0.862 32.516 31.823 -0.281 0.000 0.986 159 V HN -0.485 7.653 8.190 -0.041 0.028 0.467 160 T N 10.007 124.361 114.554 -0.333 0.000 2.937 160 T HA 0.283 4.431 4.350 -0.337 0.000 0.297 160 T C -2.218 172.343 174.700 -0.232 0.000 0.991 160 T CA -0.650 61.243 62.100 -0.345 0.000 0.990 160 T CB 2.637 71.163 68.868 -0.569 0.000 0.991 160 T HN 0.052 8.082 8.240 -0.351 0.000 0.440 161 D N 6.720 127.000 120.400 -0.200 0.000 2.256 161 D HA 0.137 4.843 4.640 -0.110 -0.132 0.250 161 D C -0.291 176.023 176.300 0.023 0.000 1.093 161 D CA -0.207 53.737 54.000 -0.094 0.000 0.882 161 D CB 1.032 41.777 40.800 -0.091 0.000 1.185 161 D HN 0.241 8.478 8.370 -0.222 0.000 0.437 162 K N 6.155 126.671 120.400 0.194 0.000 2.664 162 K HA 0.247 4.638 4.320 0.120 0.000 0.234 162 K C -1.025 175.740 176.600 0.274 0.000 0.980 162 K CA -0.980 55.458 56.287 0.253 0.000 0.996 162 K CB 1.328 34.044 32.500 0.360 0.000 1.190 162 K HN 0.463 8.835 8.250 0.205 0.000 0.479 163 D N 6.694 127.192 120.400 0.163 0.000 2.800 163 D HA -0.267 4.437 4.640 0.107 0.000 0.232 163 D C -0.265 176.119 176.300 0.139 0.000 1.137 163 D CA 1.373 55.458 54.000 0.142 0.000 0.718 163 D CB -1.107 39.787 40.800 0.157 0.000 1.084 163 D HN 0.850 9.290 8.370 0.116 0.000 0.432 164 G N -5.803 103.079 108.800 0.136 0.000 2.199 164 G HA2 -0.480 3.626 3.960 0.176 0.000 0.254 164 G HA3 -0.480 3.561 3.960 0.135 0.000 0.254 164 G C -0.985 174.044 174.900 0.215 0.000 0.982 164 G CA -0.130 45.067 45.100 0.162 0.000 0.632 164 G HN -0.130 8.523 8.290 0.121 -0.290 0.529 165 E N 0.589 120.875 120.200 0.143 0.000 2.179 165 E HA 0.289 4.757 4.350 0.197 0.000 0.275 165 E C -1.389 175.033 176.600 -0.296 0.000 0.945 165 E CA -1.830 54.575 56.400 0.009 0.000 0.792 165 E CB 1.780 31.438 29.700 -0.069 0.000 1.125 165 E HN -0.625 7.643 8.360 0.163 0.190 0.397 166 L N 5.411 126.398 121.223 -0.393 0.000 2.349 166 L HA 0.123 4.147 4.340 -0.526 0.000 0.275 166 L C -1.192 175.248 176.870 -0.717 0.000 1.115 166 L CA -0.164 54.303 54.840 -0.620 0.000 0.820 166 L CB 0.810 42.320 42.059 -0.915 0.000 1.135 166 L HN 0.485 8.667 8.230 -0.080 0.000 0.445 167 Y N 1.566 121.761 120.300 -0.176 0.000 2.477 167 Y HA 0.221 4.752 4.550 -0.033 0.000 0.347 167 Y C -0.721 175.106 175.900 -0.122 0.000 0.981 167 Y CA -1.255 56.808 58.100 -0.061 0.000 1.033 167 Y CB 4.038 42.562 38.460 0.106 0.000 1.245 167 Y HN 0.566 8.722 8.280 -0.206 0.000 0.455 168 C N 1.675 121.028 119.300 0.088 0.000 2.657 168 C HA 0.172 4.724 4.460 -0.072 -0.135 0.420 168 C C 1.950 176.988 174.990 0.080 0.000 1.323 168 C CA -0.264 58.769 59.018 0.025 0.000 1.894 168 C CB -0.041 27.728 27.740 0.049 0.000 2.681 168 C HN 0.966 9.279 8.230 0.137 0.000 0.613 169 K N 4.289 124.697 120.400 0.013 0.000 2.211 169 K HA -0.293 4.041 4.320 0.022 0.000 0.204 169 K C 1.678 178.350 176.600 0.119 0.000 1.047 169 K CA 3.182 59.492 56.287 0.038 0.000 0.935 169 K CB -0.428 32.062 32.500 -0.017 0.000 0.728 169 K HN -0.063 8.167 8.250 -0.034 0.000 0.452 170 V N -1.205 118.763 119.914 0.091 0.000 2.323 170 V HA -0.301 3.866 4.120 0.079 0.000 0.244 170 V C 1.791 177.949 176.094 0.107 0.000 1.041 170 V CA 3.258 65.609 62.300 0.086 0.000 1.025 170 V CB -0.237 31.621 31.823 0.058 0.000 0.656 170 V HN -0.107 8.086 8.190 0.066 0.037 0.451 171 C N -0.754 118.622 119.300 0.127 0.000 2.432 171 C HA -0.179 4.331 4.460 0.084 0.000 0.280 171 C C 1.814 176.907 174.990 0.172 0.000 1.353 171 C CA 2.791 61.887 59.018 0.130 0.000 1.766 171 C CB -2.054 25.779 27.740 0.155 0.000 1.924 171 C HN -0.333 7.970 8.230 0.122 0.000 0.509 172 Y N 1.731 122.094 120.300 0.105 0.000 2.145 172 Y HA -0.545 4.186 4.550 0.302 0.000 0.286 172 Y C 1.059 177.058 175.900 0.166 0.000 1.145 172 Y CA 4.177 62.370 58.100 0.155 0.000 1.148 172 Y CB -0.265 38.207 38.460 0.021 0.000 0.981 172 Y HN 0.553 8.900 8.280 0.316 0.122 0.507 173 A N -2.805 120.125 122.820 0.183 0.000 2.067 173 A HA -0.278 4.071 4.320 0.048 0.000 0.219 173 A C 1.291 178.882 177.584 0.012 0.000 1.158 173 A CA 2.506 54.591 52.037 0.080 0.000 0.661 173 A CB -0.905 18.155 19.000 0.100 0.000 0.801 173 A HN -0.322 7.980 8.150 0.253 0.000 0.452 174 K N -1.097 119.312 120.400 0.015 0.000 2.067 174 K HA -0.154 4.152 4.320 -0.023 0.000 0.203 174 K C 2.032 178.577 176.600 -0.090 0.000 1.048 174 K CA 1.266 57.538 56.287 -0.024 0.000 0.954 174 K CB 0.376 32.873 32.500 -0.005 0.000 0.737 174 K HN -0.431 7.708 8.250 0.055 0.144 0.444 175 N N -2.804 115.817 118.700 -0.131 0.000 2.251 175 N HA -0.074 4.497 4.740 -0.283 0.000 0.181 175 N C 0.230 175.433 175.510 -0.510 0.000 1.019 175 N CA 1.618 54.469 53.050 -0.331 0.000 0.862 175 N CB 1.068 39.296 38.487 -0.432 0.000 0.992 175 N HN -0.229 8.009 8.380 -0.056 0.109 0.429 176 F N 0.000 119.716 119.950 -0.390 0.000 2.286 176 F HA 0.000 4.338 4.527 -0.316 0.000 0.279 176 F CA 0.000 57.742 58.000 -0.431 0.000 1.383 176 F CB 0.000 38.514 39.000 -0.810 0.000 1.145 176 F HN 0.000 8.126 8.300 -0.107 0.110 0.574