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 2fv4_1_B DATA FIRST_RESID 156 DATA SEQUENCE NENILKLKLY RSLGVILDLE NDQVLINRKN DGNIDILPLD NNLSDFYKTK DATA SEQUENCE YIWERLGK 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 156 N HA 0.000 4.735 4.740 -0.008 0.000 0.220 156 N C 0.000 175.502 175.510 -0.013 0.000 1.280 156 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 156 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 157 E N 1.986 122.178 120.200 -0.013 0.000 2.492 157 E HA -0.291 4.042 4.350 -0.029 0.000 0.204 157 E C 1.196 177.778 176.600 -0.030 0.000 1.073 157 E CA 1.487 57.874 56.400 -0.023 0.000 0.887 157 E CB -0.449 29.241 29.700 -0.017 0.000 0.813 157 E HN 0.280 8.635 8.360 -0.009 0.000 0.562 158 N N -0.410 118.279 118.700 -0.017 0.000 2.137 158 N HA -0.310 4.428 4.740 -0.004 0.000 0.190 158 N C 1.774 177.257 175.510 -0.044 0.000 1.017 158 N CA 3.191 56.232 53.050 -0.015 0.000 0.859 158 N CB -0.085 38.403 38.487 0.001 0.000 1.002 158 N HN 0.025 8.364 8.380 -0.010 0.035 0.428 159 I N -3.925 116.616 120.570 -0.047 0.000 2.394 159 I HA -0.339 3.793 4.170 -0.063 0.000 0.251 159 I C 1.518 177.571 176.117 -0.107 0.000 1.136 159 I CA 3.160 64.421 61.300 -0.065 0.000 1.425 159 I CB -0.443 37.529 38.000 -0.047 0.000 1.079 159 I HN -0.393 7.783 8.210 -0.035 0.013 0.425 160 L N 0.558 121.719 121.223 -0.104 0.000 2.056 160 L HA -0.422 3.842 4.340 -0.126 0.000 0.207 160 L C 2.125 178.854 176.870 -0.236 0.000 1.078 160 L CA 3.225 57.985 54.840 -0.133 0.000 0.749 160 L CB -0.452 41.552 42.059 -0.091 0.000 0.901 160 L HN -0.277 7.770 8.230 -0.076 0.137 0.433 161 K N -0.719 119.532 120.400 -0.248 0.000 2.025 161 K HA -0.343 3.670 4.320 -0.511 0.000 0.207 161 K C 2.473 178.480 176.600 -0.988 0.000 1.049 161 K CA 3.663 59.657 56.287 -0.489 0.000 0.933 161 K CB -0.096 32.322 32.500 -0.137 0.000 0.714 161 K HN -0.565 7.595 8.250 -0.151 0.000 0.438 162 L N -1.768 119.172 121.223 -0.472 0.000 2.131 162 L HA -0.379 3.801 4.340 -0.267 0.000 0.210 162 L C 1.789 178.455 176.870 -0.338 0.000 1.092 162 L CA 3.154 57.800 54.840 -0.325 0.000 0.759 162 L CB -0.282 41.723 42.059 -0.091 0.000 0.903 162 L HN -0.064 8.014 8.230 -0.253 0.000 0.435 163 K N -0.194 120.027 120.400 -0.298 0.000 2.097 163 K HA -0.307 3.925 4.320 -0.146 0.000 0.206 163 K C 2.426 178.874 176.600 -0.254 0.000 1.049 163 K CA 3.218 59.380 56.287 -0.209 0.000 0.933 163 K CB -0.237 32.169 32.500 -0.156 0.000 0.717 163 K HN -0.250 7.625 8.250 -0.282 0.206 0.442 164 L N -0.975 119.997 121.223 -0.418 0.000 1.973 164 L HA -0.391 3.834 4.340 -0.193 0.000 0.208 164 L C 2.414 179.157 176.870 -0.213 0.000 1.073 164 L CA 3.499 58.139 54.840 -0.334 0.000 0.746 164 L CB 0.014 41.834 42.059 -0.398 0.000 0.891 164 L HN -0.451 7.334 8.230 -0.548 0.116 0.433 165 Y N -4.797 115.430 120.300 -0.121 0.000 2.193 165 Y HA -0.447 3.954 4.550 -0.248 0.000 0.285 165 Y C 2.550 178.371 175.900 -0.130 0.000 1.166 165 Y CA 1.102 59.099 58.100 -0.173 0.000 1.181 165 Y CB -1.442 36.924 38.460 -0.157 0.000 0.976 165 Y HN -0.596 6.738 8.280 -1.576 0.000 0.520 166 R N 0.080 120.574 120.500 -0.010 0.000 2.120 166 R HA -0.267 4.324 4.340 0.013 -0.243 0.234 166 R C 3.076 179.355 176.300 -0.034 0.000 1.123 166 R CA 2.821 58.911 56.100 -0.018 0.000 0.975 166 R CB -0.245 30.030 30.300 -0.042 0.000 0.866 166 R HN 0.207 8.299 8.270 -0.106 0.115 0.446 167 S N -0.541 115.124 115.700 -0.059 0.000 2.423 167 S HA -0.249 4.195 4.470 -0.042 0.000 0.231 167 S C 0.920 175.494 174.600 -0.042 0.000 1.014 167 S CA 3.015 61.184 58.200 -0.051 0.000 0.965 167 S CB -0.094 63.068 63.200 -0.064 0.000 0.785 167 S HN -0.131 7.900 8.310 -0.088 0.226 0.495 168 L N -2.211 118.981 121.223 -0.052 0.000 2.610 168 L HA -0.092 4.215 4.340 -0.055 0.000 0.232 168 L C 0.021 176.868 176.870 -0.038 0.000 1.149 168 L CA -0.202 54.598 54.840 -0.067 0.000 0.872 168 L CB 0.115 42.084 42.059 -0.150 0.000 0.992 168 L HN -0.717 7.334 8.230 -0.050 0.148 0.447 169 G N -3.129 105.660 108.800 -0.019 0.000 2.131 169 G HA2 -0.301 3.664 3.960 0.008 0.000 0.223 169 G HA3 -0.301 3.668 3.960 0.015 0.000 0.223 169 G C -1.205 173.714 174.900 0.030 0.000 0.990 169 G CA -0.134 44.971 45.100 0.009 0.000 0.671 169 G HN -0.392 7.675 8.290 -0.022 0.209 0.521 170 V N 1.511 121.438 119.914 0.021 0.000 2.472 170 V HA 0.393 4.674 4.120 0.097 -0.103 0.290 170 V C -1.641 174.492 176.094 0.065 0.000 1.037 170 V CA -0.728 61.609 62.300 0.061 0.000 0.908 170 V CB 1.870 33.710 31.823 0.029 0.000 0.985 170 V HN -0.697 7.458 8.190 -0.004 0.033 0.454 171 I N 4.739 125.355 120.570 0.075 0.000 2.698 171 I HA 0.383 4.589 4.170 0.061 0.000 0.276 171 I C -1.460 174.699 176.117 0.070 0.000 1.166 171 I CA -2.185 59.153 61.300 0.063 0.000 1.101 171 I CB -1.000 37.028 38.000 0.046 0.000 1.305 171 I HN 0.654 8.814 8.210 0.089 0.103 0.526 172 L N 5.836 127.108 121.223 0.082 0.000 2.506 172 L HA -0.213 4.174 4.340 0.078 0.000 0.281 172 L C -0.200 176.703 176.870 0.056 0.000 1.228 172 L CA 1.104 55.990 54.840 0.075 0.000 0.850 172 L CB 0.454 42.562 42.059 0.082 0.000 1.110 172 L HN 0.267 8.553 8.230 0.094 0.000 0.496 173 D N 2.486 122.913 120.400 0.045 0.000 2.616 173 D HA 0.223 4.883 4.640 0.034 0.000 0.238 173 D C -0.824 175.492 176.300 0.027 0.000 1.354 173 D CA -0.762 53.258 54.000 0.034 0.000 0.970 173 D CB 2.419 43.237 40.800 0.030 0.000 1.369 173 D HN -0.067 8.331 8.370 0.046 0.000 0.585 174 L N 3.917 125.154 121.223 0.024 0.000 2.612 174 L HA 0.168 4.518 4.340 0.016 0.000 0.230 174 L C 0.845 177.723 176.870 0.014 0.000 1.140 174 L CA 0.480 55.331 54.840 0.018 0.000 0.896 174 L CB -0.181 41.889 42.059 0.019 0.000 1.065 174 L HN 0.370 8.616 8.230 0.026 0.000 0.447 175 E N 0.129 120.338 120.200 0.015 0.000 2.516 175 E HA -0.081 4.275 4.350 0.011 0.000 0.199 175 E C -0.242 176.364 176.600 0.010 0.000 1.069 175 E CA 1.439 57.846 56.400 0.012 0.000 0.876 175 E CB -0.198 29.509 29.700 0.013 0.000 0.843 175 E HN -0.376 8.077 8.360 0.018 -0.082 0.530 176 N N -1.913 116.793 118.700 0.009 0.000 2.300 176 N HA 0.007 4.750 4.740 0.005 0.000 0.231 176 N C -1.896 173.617 175.510 0.005 0.000 1.406 176 N CA 0.346 53.400 53.050 0.006 0.000 1.064 176 N CB 0.409 38.900 38.487 0.007 0.000 1.280 176 N HN -0.748 7.512 8.380 0.011 0.126 0.547 177 D N -1.930 118.473 120.400 0.005 0.000 2.735 177 D HA -0.418 4.224 4.640 0.003 0.000 0.235 177 D C -1.541 174.760 176.300 0.001 0.000 1.175 177 D CA 1.693 55.694 54.000 0.002 0.000 0.683 177 D CB -1.618 39.179 40.800 -0.005 0.000 1.008 177 D HN -0.408 7.857 8.370 0.008 0.110 0.416 178 Q N -7.860 111.947 119.800 0.010 0.000 2.456 178 Q HA 0.543 4.968 4.340 0.006 -0.081 0.284 178 Q C -2.316 173.702 176.000 0.029 0.000 1.061 178 Q CA -1.581 54.231 55.803 0.014 0.000 0.799 178 Q CB 4.966 33.712 28.738 0.014 0.000 1.445 178 Q HN -0.180 8.099 8.270 0.015 0.000 0.411 179 V N 0.924 120.860 119.914 0.038 0.000 2.398 179 V HA 0.247 4.409 4.120 0.071 0.000 0.286 179 V C -1.536 174.599 176.094 0.070 0.000 1.026 179 V CA -1.771 60.570 62.300 0.068 0.000 0.868 179 V CB 0.744 32.624 31.823 0.096 0.000 0.982 179 V HN 0.954 9.048 8.190 0.029 0.113 0.443 180 L N 6.023 127.289 121.223 0.071 0.000 2.375 180 L HA 0.489 4.863 4.340 0.057 0.000 0.268 180 L C -0.433 176.486 176.870 0.081 0.000 1.058 180 L CA -0.696 54.182 54.840 0.063 0.000 0.803 180 L CB 1.650 43.738 42.059 0.049 0.000 1.212 180 L HN 0.014 8.188 8.230 0.072 0.100 0.451 181 I N -5.509 115.105 120.570 0.074 0.000 3.006 181 I HA 0.652 5.022 4.170 0.087 -0.148 0.306 181 I C -1.971 174.182 176.117 0.061 0.000 1.250 181 I CA -1.822 59.528 61.300 0.083 0.000 0.996 181 I CB 4.150 42.218 38.000 0.113 0.000 1.261 181 I HN 1.044 9.290 8.210 0.061 0.000 0.442 182 N N 2.006 120.739 118.700 0.056 0.000 2.410 182 N HA 0.418 5.307 4.740 0.037 -0.126 0.287 182 N C -1.129 174.404 175.510 0.038 0.000 1.044 182 N CA -1.156 51.918 53.050 0.040 0.000 0.881 182 N CB 3.114 41.618 38.487 0.029 0.000 1.405 182 N HN 0.161 8.579 8.380 0.063 0.000 0.490 183 R N 6.978 127.498 120.500 0.033 0.000 2.210 183 R HA 0.171 4.530 4.340 0.030 0.000 0.338 183 R C -0.434 175.877 176.300 0.018 0.000 1.062 183 R CA -0.360 55.756 56.100 0.027 0.000 0.902 183 R CB 0.046 30.361 30.300 0.025 0.000 1.050 183 R HN 0.058 8.347 8.270 0.032 0.000 0.461 184 K N 4.043 124.452 120.400 0.014 0.000 2.002 184 K HA -0.314 4.011 4.320 0.008 0.000 0.209 184 K C -0.329 176.275 176.600 0.006 0.000 1.048 184 K CA 2.350 58.642 56.287 0.008 0.000 0.930 184 K CB 0.199 32.702 32.500 0.004 0.000 0.714 184 K HN 0.234 8.493 8.250 0.016 0.000 0.438 185 N N -1.606 117.097 118.700 0.005 0.000 2.488 185 N HA -0.075 4.667 4.740 0.003 0.000 0.274 185 N C -0.155 175.359 175.510 0.006 0.000 1.111 185 N CA 0.268 53.320 53.050 0.004 0.000 0.974 185 N CB -0.352 38.136 38.487 0.001 0.000 1.089 185 N HN -0.238 8.054 8.380 0.005 0.091 0.465 186 D N 2.341 122.745 120.400 0.006 0.000 4.100 186 D HA -0.356 4.288 4.640 0.008 0.000 0.287 186 D C 0.252 176.558 176.300 0.011 0.000 2.266 186 D CA 1.609 55.613 54.000 0.008 0.000 1.075 186 D CB 0.797 41.602 40.800 0.008 0.000 1.032 186 D HN -0.061 8.312 8.370 0.005 0.000 1.209 187 G N -1.453 107.355 108.800 0.013 0.000 2.791 187 G HA2 -0.295 3.675 3.960 0.017 0.000 0.256 187 G HA3 -0.295 3.676 3.960 0.019 0.000 0.256 187 G C -1.684 173.226 174.900 0.016 0.000 1.380 187 G CA -0.078 45.032 45.100 0.017 0.000 0.904 187 G HN 0.181 8.478 8.290 0.012 0.000 0.563 188 N N -1.459 117.253 118.700 0.019 0.000 2.936 188 N HA 0.002 4.752 4.740 0.016 0.000 0.165 188 N C -1.247 174.277 175.510 0.022 0.000 1.621 188 N CA -0.343 52.718 53.050 0.018 0.000 1.214 188 N CB 1.574 40.071 38.487 0.016 0.000 0.959 188 N HN -0.121 8.272 8.380 0.022 0.000 0.573 189 I N -5.373 115.211 120.570 0.024 0.000 2.562 189 I HA 0.466 4.761 4.170 0.032 -0.106 0.301 189 I C -1.358 174.779 176.117 0.033 0.000 1.003 189 I CA -1.366 59.951 61.300 0.029 0.000 1.127 189 I CB 2.127 40.142 38.000 0.025 0.000 1.304 189 I HN -0.322 7.901 8.210 0.021 0.000 0.446 190 D N 3.881 124.306 120.400 0.042 0.000 2.547 190 D HA 0.345 5.008 4.640 0.039 0.000 0.231 190 D C -2.319 174.010 176.300 0.048 0.000 1.099 190 D CA -2.052 51.976 54.000 0.046 0.000 0.901 190 D CB 4.557 45.392 40.800 0.058 0.000 1.478 190 D HN 0.764 9.037 8.370 0.045 0.124 0.471 191 I N -3.539 117.057 120.570 0.043 0.000 2.730 191 I HA 0.658 4.962 4.170 0.046 -0.106 0.298 191 I C -1.997 174.141 176.117 0.036 0.000 1.089 191 I CA -2.218 59.106 61.300 0.039 0.000 1.041 191 I CB 3.973 41.990 38.000 0.028 0.000 1.235 191 I HN 0.110 8.344 8.210 0.040 0.000 0.423 192 L N 4.207 125.450 121.223 0.034 0.000 2.441 192 L HA 0.695 5.042 4.340 0.011 0.000 0.270 192 L C -2.734 174.140 176.870 0.007 0.000 0.973 192 L CA -2.908 51.944 54.840 0.019 0.000 0.842 192 L CB 3.928 46.002 42.059 0.025 0.000 1.239 192 L HN 0.915 9.169 8.230 0.040 0.000 0.406 193 P HA 0.108 4.526 4.420 -0.004 0.000 0.278 193 P C -1.659 175.626 177.300 -0.026 0.000 1.238 193 P CA -0.968 62.125 63.100 -0.012 0.000 0.794 193 P CB 0.866 32.558 31.700 -0.014 0.000 0.955 194 L N 2.327 123.535 121.223 -0.026 0.000 2.319 194 L HA 0.051 4.356 4.340 -0.059 0.000 0.280 194 L C -0.751 176.090 176.870 -0.048 0.000 1.099 194 L CA 0.590 55.404 54.840 -0.044 0.000 0.828 194 L CB 0.830 42.867 42.059 -0.038 0.000 1.150 194 L HN 0.081 8.301 8.230 -0.017 0.000 0.442 195 D N 3.864 124.226 120.400 -0.064 0.000 2.736 195 D HA 0.115 4.727 4.640 -0.047 0.000 0.223 195 D C -0.704 175.554 176.300 -0.069 0.000 1.231 195 D CA -1.493 52.473 54.000 -0.057 0.000 0.818 195 D CB 2.156 42.926 40.800 -0.049 0.000 1.587 195 D HN -0.023 8.298 8.370 -0.081 0.000 0.463 196 N N 2.684 121.350 118.700 -0.056 0.000 2.094 196 N HA -0.377 4.324 4.740 -0.065 0.000 0.191 196 N C 0.015 175.490 175.510 -0.059 0.000 1.023 196 N CA 1.673 54.690 53.050 -0.055 0.000 0.857 196 N CB 0.048 38.514 38.487 -0.035 0.000 1.013 196 N HN 0.261 8.614 8.380 -0.045 0.000 0.426 197 N N -3.992 114.675 118.700 -0.055 0.000 4.403 197 N HA -0.324 4.383 4.740 -0.055 0.000 0.268 197 N C 0.521 175.998 175.510 -0.055 0.000 0.885 197 N CA 1.405 54.419 53.050 -0.059 0.000 1.067 197 N CB 0.272 38.716 38.487 -0.073 0.000 0.764 197 N HN -0.643 7.854 8.380 -0.050 -0.147 0.634 198 L N -1.418 119.765 121.223 -0.067 0.000 2.102 198 L HA -0.050 4.255 4.340 -0.059 0.000 0.202 198 L C 0.691 177.519 176.870 -0.071 0.000 1.076 198 L CA 2.006 56.801 54.840 -0.074 0.000 0.761 198 L CB -0.166 41.832 42.059 -0.100 0.000 0.921 198 L HN 0.129 8.314 8.230 -0.074 0.000 0.444 199 S N -1.139 114.517 115.700 -0.073 0.000 2.381 199 S HA 0.160 4.675 4.470 0.075 0.000 0.193 199 S C -0.410 174.215 174.600 0.041 0.000 1.287 199 S CA -0.603 57.596 58.200 -0.001 0.000 1.199 199 S CB 0.863 63.946 63.200 -0.195 0.000 1.214 199 S HN -0.533 7.728 8.310 -0.081 0.000 0.444 200 D N 5.194 125.558 120.400 -0.059 0.000 2.182 200 D HA -0.308 4.239 4.640 -0.155 0.000 0.201 200 D C 1.238 177.394 176.300 -0.240 0.000 0.986 200 D CA 2.757 56.632 54.000 -0.209 0.000 0.847 200 D CB -0.266 40.321 40.800 -0.354 0.000 0.942 200 D HN 0.069 8.406 8.370 -0.056 0.000 0.467 201 F N -0.268 119.693 119.950 0.018 0.000 2.171 201 F HA -0.113 4.359 4.527 -0.092 0.000 0.300 201 F C 2.201 177.998 175.800 -0.006 0.000 1.090 201 F CA 3.302 61.304 58.000 0.002 0.000 1.293 201 F CB -0.345 38.711 39.000 0.093 0.000 1.013 201 F HN -0.335 7.971 8.300 0.042 0.020 0.486 202 Y N -1.421 118.912 120.300 0.055 0.000 2.200 202 Y HA -0.458 4.102 4.550 0.017 0.000 0.290 202 Y C 2.074 177.925 175.900 -0.082 0.000 1.137 202 Y CA 3.161 61.258 58.100 -0.004 0.000 1.163 202 Y CB -0.631 37.833 38.460 0.006 0.000 0.988 202 Y HN -0.520 8.011 8.280 0.598 0.108 0.518 203 K N -0.747 119.667 120.400 0.023 0.000 2.063 203 K HA -0.418 3.876 4.320 -0.044 0.000 0.208 203 K C 2.255 178.699 176.600 -0.260 0.000 1.048 203 K CA 3.887 60.119 56.287 -0.092 0.000 0.928 203 K CB -0.125 32.298 32.500 -0.128 0.000 0.713 203 K HN -0.464 7.741 8.250 0.054 0.077 0.442 204 T N -0.984 113.267 114.554 -0.506 0.000 2.821 204 T HA -0.311 3.301 4.350 -1.230 0.000 0.267 204 T C 2.059 175.932 174.700 -1.377 0.000 1.046 204 T CA 4.266 65.602 62.100 -1.273 0.000 1.139 204 T CB -0.600 67.341 68.868 -1.545 0.000 0.871 204 T HN -0.085 7.924 8.240 -0.385 0.000 0.454 205 K N 1.249 121.286 120.400 -0.606 0.000 2.365 205 K HA -0.227 4.033 4.320 -0.100 0.000 0.199 205 K C 2.214 178.749 176.600 -0.109 0.000 1.045 205 K CA 2.650 58.793 56.287 -0.240 0.000 0.962 205 K CB -0.263 32.133 32.500 -0.175 0.000 0.759 205 K HN -0.521 7.371 8.250 -0.428 0.101 0.469 206 Y N 1.564 121.727 120.300 -0.229 0.000 2.176 206 Y HA -0.274 4.239 4.550 -0.061 0.000 0.291 206 Y C 1.958 177.819 175.900 -0.066 0.000 1.122 206 Y CA 3.796 61.832 58.100 -0.107 0.000 1.128 206 Y CB 0.615 39.023 38.460 -0.086 0.000 1.005 206 Y HN -0.438 7.618 8.280 -0.082 0.175 0.509 207 I N -3.110 117.466 120.570 0.010 0.000 2.226 207 I HA -0.512 3.691 4.170 0.054 0.000 0.245 207 I C 1.767 178.004 176.117 0.200 0.000 1.100 207 I CA 4.006 65.348 61.300 0.071 0.000 1.374 207 I CB -0.692 37.382 38.000 0.122 0.000 1.057 207 I HN -0.383 7.810 8.210 -0.028 0.000 0.413 208 W N -1.045 120.247 121.300 -0.014 0.000 2.388 208 W HA -0.209 4.443 4.660 -0.014 0.000 0.294 208 W C 2.321 178.805 176.519 -0.058 0.000 1.212 208 W CA 0.781 58.112 57.345 -0.024 0.000 1.271 208 W CB -1.144 28.311 29.460 -0.009 0.000 1.126 208 W HN -0.280 7.832 8.180 -0.114 0.000 0.535 209 E N -0.662 119.606 120.200 0.113 0.000 2.106 209 E HA -0.338 4.033 4.350 0.035 0.000 0.192 209 E C 2.227 178.792 176.600 -0.059 0.000 0.984 209 E CA 2.691 59.087 56.400 -0.005 0.000 0.806 209 E CB -0.185 29.461 29.700 -0.090 0.000 0.750 209 E HN -0.515 7.888 8.360 0.071 0.000 0.458 210 R N -2.328 118.103 120.500 -0.116 0.000 2.119 210 R HA -0.208 4.063 4.340 -0.116 0.000 0.222 210 R C 2.935 179.223 176.300 -0.021 0.000 1.088 210 R CA 2.512 58.547 56.100 -0.109 0.000 0.984 210 R CB 0.103 30.300 30.300 -0.172 0.000 0.884 210 R HN -0.564 7.522 8.270 -0.146 0.096 0.447 211 L N -0.858 120.385 121.223 0.033 0.000 2.079 211 L HA -0.277 4.086 4.340 0.039 0.000 0.210 211 L C 1.569 178.452 176.870 0.022 0.000 1.081 211 L CA 2.614 57.482 54.840 0.047 0.000 0.752 211 L CB -0.158 41.952 42.059 0.086 0.000 0.896 211 L HN 0.281 8.364 8.230 0.065 0.186 0.433 212 G N -4.768 104.044 108.800 0.021 0.000 2.564 212 G HA2 -0.249 3.714 3.960 0.005 0.000 0.217 212 G HA3 -0.249 3.715 3.960 0.007 0.000 0.217 212 G C -0.472 174.427 174.900 -0.002 0.000 1.120 212 G CA 0.741 45.845 45.100 0.007 0.000 0.752 212 G HN -0.603 7.700 8.290 0.035 0.008 0.558 213 K N 0.000 120.397 120.400 -0.005 0.000 2.780 213 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 213 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 213 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 213 K HN 0.000 8.001 8.250 -0.003 0.247 0.543