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 2eod_1_A DATA FIRST_RESID 183 DATA SEQUENCE GSSGSSGKRT QPCTYCTKEF VFDTIQSHQY QCPRLPVACP NQCGVGTVAR DATA SEQUENCE EDLPGHLKDS CNTALV 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 183 G HA2 0.000 nan 3.960 nan 0.000 0.244 183 G HA3 0.000 3.972 3.960 0.020 0.000 0.244 183 G C 0.000 174.910 174.900 0.017 0.000 0.946 183 G CA 0.000 45.112 45.100 0.020 0.000 0.502 184 S N -1.415 114.293 115.700 0.013 0.000 3.706 184 S HA -0.235 4.240 4.470 0.009 0.000 0.363 184 S C -0.884 173.722 174.600 0.010 0.000 0.999 184 S CA 0.671 58.877 58.200 0.011 0.000 1.143 184 S CB -0.078 63.129 63.200 0.011 0.000 0.902 184 S HN 0.042 8.359 8.310 0.012 0.000 0.476 185 S N -2.247 113.459 115.700 0.009 0.000 3.706 185 S HA -0.163 4.312 4.470 0.008 0.000 0.363 185 S C -0.886 173.720 174.600 0.009 0.000 0.999 185 S CA 0.532 58.737 58.200 0.008 0.000 1.143 185 S CB 0.145 63.349 63.200 0.007 0.000 0.902 185 S HN -0.042 8.274 8.310 0.010 0.000 0.476 186 G N -1.578 107.229 108.800 0.012 0.000 2.694 186 G HA2 0.013 3.979 3.960 0.011 0.000 0.290 186 G HA3 0.013 3.981 3.960 0.014 0.000 0.290 186 G C -1.368 173.541 174.900 0.015 0.000 1.386 186 G CA -0.191 44.917 45.100 0.013 0.000 0.872 186 G HN -0.408 7.890 8.290 0.013 0.000 0.475 187 S N 0.168 115.876 115.700 0.014 0.000 2.505 187 S HA 0.214 4.695 4.470 0.018 0.000 0.280 187 S C 0.073 174.684 174.600 0.019 0.000 1.197 187 S CA -0.946 57.263 58.200 0.016 0.000 1.138 187 S CB -1.527 61.679 63.200 0.011 0.000 1.010 187 S HN -0.037 8.281 8.310 0.012 0.000 0.480 188 S N 5.973 121.690 115.700 0.028 0.000 2.355 188 S HA 0.029 4.514 4.470 0.025 0.000 0.216 188 S C -0.401 174.219 174.600 0.034 0.000 1.037 188 S CA 0.669 58.889 58.200 0.033 0.000 0.955 188 S CB 0.598 63.828 63.200 0.050 0.000 0.877 188 S HN 0.655 8.983 8.310 0.031 0.000 0.488 189 G N 1.349 110.178 108.800 0.048 0.000 3.035 189 G HA2 -0.219 3.769 3.960 0.045 0.000 0.674 189 G HA3 -0.219 3.756 3.960 0.025 0.000 0.674 189 G C -1.254 173.698 174.900 0.086 0.000 1.159 189 G CA -0.553 44.575 45.100 0.047 0.000 1.098 189 G HN -0.181 8.142 8.290 0.055 0.000 0.473 190 K N 3.987 124.470 120.400 0.137 0.000 2.268 190 K HA 0.091 4.660 4.320 0.415 0.000 0.276 190 K C -0.328 176.420 176.600 0.246 0.000 1.080 190 K CA -0.925 55.533 56.287 0.285 0.000 0.910 190 K CB 0.532 33.184 32.500 0.253 0.000 1.163 190 K HN 0.070 8.382 8.250 0.104 0.000 0.465 191 R N 4.741 125.352 120.500 0.185 0.000 2.738 191 R HA -0.049 4.331 4.340 0.066 0.000 0.268 191 R C -0.747 175.698 176.300 0.241 0.000 1.062 191 R CA 0.155 56.317 56.100 0.103 0.000 1.158 191 R CB 1.059 31.311 30.300 -0.079 0.000 1.046 191 R HN 0.391 8.689 8.270 0.046 0.000 0.493 192 T N -0.349 114.288 114.554 0.138 0.000 2.856 192 T HA 0.419 5.055 4.350 0.200 -0.166 0.283 192 T C -0.901 173.872 174.700 0.121 0.000 1.008 192 T CA -1.300 60.884 62.100 0.141 0.000 0.997 192 T CB 2.314 71.224 68.868 0.069 0.000 0.992 192 T HN -0.015 8.272 8.240 0.079 0.000 0.454 193 Q N 2.912 122.802 119.800 0.150 0.000 2.348 193 Q HA 0.454 4.844 4.340 0.083 0.000 0.265 193 Q C -1.886 174.180 176.000 0.111 0.000 0.998 193 Q CA -3.569 52.305 55.803 0.118 0.000 0.831 193 Q CB 1.974 30.794 28.738 0.137 0.000 1.251 193 Q HN 0.563 8.854 8.270 0.185 0.090 0.456 194 P HA -0.013 4.625 4.420 0.082 -0.170 0.268 194 P C -1.205 176.123 177.300 0.046 0.000 1.282 194 P CA -0.511 62.625 63.100 0.060 0.000 0.880 194 P CB -1.082 30.633 31.700 0.024 0.000 0.971 195 C N 6.564 125.924 119.300 0.101 0.000 2.611 195 C HA -0.195 4.323 4.460 -0.041 -0.083 0.416 195 C C 1.671 176.619 174.990 -0.069 0.000 1.366 195 C CA 0.002 59.040 59.018 0.034 0.000 1.761 195 C CB 0.741 28.602 27.740 0.203 0.000 2.619 195 C HN 0.269 8.614 8.230 0.191 0.000 0.606 196 T N 9.583 123.959 114.554 -0.297 0.000 3.088 196 T HA -0.086 4.190 4.350 -0.123 0.000 0.259 196 T C -0.545 174.040 174.700 -0.190 0.000 1.122 196 T CA 2.544 64.480 62.100 -0.272 0.000 1.095 196 T CB -0.023 68.638 68.868 -0.344 0.000 0.930 196 T HN 0.485 8.444 8.240 -0.468 0.000 0.508 197 Y N 0.401 120.733 120.300 0.054 0.000 2.186 197 Y HA 0.021 4.583 4.550 0.020 0.000 0.286 197 Y C 1.347 177.287 175.900 0.066 0.000 1.109 197 Y CA 0.977 59.100 58.100 0.038 0.000 1.099 197 Y CB -0.419 38.045 38.460 0.007 0.000 1.030 197 Y HN -0.424 7.583 8.280 -0.360 0.057 0.495 198 C N -4.717 114.757 119.300 0.289 0.000 2.539 198 C HA 0.076 4.649 4.460 0.188 0.000 0.271 198 C C -0.476 174.619 174.990 0.176 0.000 1.412 198 C CA -0.788 58.369 59.018 0.232 0.000 1.729 198 C CB -0.128 27.799 27.740 0.311 0.000 1.739 198 C HN -0.105 8.340 8.230 0.359 0.000 0.570 199 T N -5.229 109.406 114.554 0.134 0.000 3.799 199 T HA -0.514 4.053 4.350 0.057 -0.183 0.358 199 T C -0.653 174.099 174.700 0.087 0.000 0.759 199 T CA 1.229 63.378 62.100 0.083 0.000 1.869 199 T CB -1.736 67.168 68.868 0.059 0.000 1.837 199 T HN -0.155 8.144 8.240 0.129 0.019 0.762 200 K N -0.699 119.788 120.400 0.145 0.000 2.295 200 K HA 0.280 4.612 4.320 0.019 0.000 0.239 200 K C -1.592 175.051 176.600 0.073 0.000 0.991 200 K CA -1.841 54.501 56.287 0.091 0.000 0.845 200 K CB 3.986 36.573 32.500 0.145 0.000 1.197 200 K HN -0.837 7.518 8.250 0.208 0.020 0.441 201 E N 0.415 120.541 120.200 -0.122 0.000 2.227 201 E HA 0.044 4.403 4.350 0.015 0.000 0.282 201 E C -1.100 175.287 176.600 -0.355 0.000 1.015 201 E CA -0.226 56.102 56.400 -0.121 0.000 0.823 201 E CB 0.928 30.558 29.700 -0.117 0.000 1.081 201 E HN 0.192 8.439 8.360 -0.188 0.000 0.396 202 F N 1.093 121.004 119.950 -0.065 0.000 2.675 202 F HA 0.418 4.891 4.527 -0.090 0.000 0.324 202 F C -1.159 174.627 175.800 -0.023 0.000 1.106 202 F CA -1.357 56.590 58.000 -0.089 0.000 0.970 202 F CB 4.663 43.541 39.000 -0.202 0.000 1.385 202 F HN -0.246 8.148 8.300 0.157 0.000 0.489 203 V N 0.796 120.828 119.914 0.197 0.000 2.488 203 V HA 0.001 4.321 4.120 0.153 -0.108 0.277 203 V C 1.508 177.654 176.094 0.087 0.000 1.046 203 V CA 0.782 63.154 62.300 0.120 0.000 0.986 203 V CB -0.235 31.609 31.823 0.035 0.000 0.989 203 V HN 0.280 8.621 8.190 0.253 0.000 0.475 204 F N 6.677 126.668 119.950 0.068 0.000 2.225 204 F HA -0.522 4.044 4.527 0.065 0.000 0.302 204 F C 0.117 175.952 175.800 0.059 0.000 1.068 204 F CA 3.569 61.604 58.000 0.059 0.000 1.327 204 F CB -0.325 38.699 39.000 0.040 0.000 1.043 204 F HN 0.829 9.274 8.300 0.425 0.110 0.506 205 D N -1.697 118.066 120.400 -1.060 0.000 2.149 205 D HA -0.233 3.809 4.640 -0.996 0.000 0.201 205 D C 1.318 177.434 176.300 -0.307 0.000 0.972 205 D CA 2.926 56.405 54.000 -0.867 0.000 0.835 205 D CB 0.152 40.507 40.800 -0.740 0.000 0.966 205 D HN 0.314 8.122 8.370 -0.868 0.042 0.476 206 T N -1.615 112.843 114.554 -0.160 0.000 2.866 206 T HA -0.112 4.211 4.350 -0.045 0.000 0.250 206 T C 1.989 176.697 174.700 0.012 0.000 1.033 206 T CA 2.779 64.856 62.100 -0.038 0.000 1.145 206 T CB 0.943 69.828 68.868 0.030 0.000 0.866 206 T HN -0.204 7.818 8.240 -0.159 0.122 0.434 207 I N 3.335 123.926 120.570 0.036 0.000 2.191 207 I HA -0.576 3.652 4.170 0.097 0.000 0.248 207 I C 1.216 177.401 176.117 0.113 0.000 1.061 207 I CA 4.022 65.379 61.300 0.096 0.000 1.329 207 I CB -0.117 37.961 38.000 0.129 0.000 1.024 207 I HN 0.559 8.690 8.210 0.044 0.106 0.423 208 Q N -2.180 117.665 119.800 0.074 0.000 2.096 208 Q HA -0.368 4.033 4.340 0.102 0.000 0.208 208 Q C 1.992 178.060 176.000 0.113 0.000 0.993 208 Q CA 2.617 58.471 55.803 0.084 0.000 0.862 208 Q CB -0.791 27.975 28.738 0.048 0.000 0.915 208 Q HN -0.324 7.954 8.270 0.037 0.014 0.416 209 S N -2.270 113.479 115.700 0.082 0.000 2.387 209 S HA -0.010 4.533 4.470 0.122 0.000 0.221 209 S C 1.729 176.396 174.600 0.111 0.000 1.041 209 S CA 1.914 60.168 58.200 0.089 0.000 0.959 209 S CB 0.539 63.750 63.200 0.018 0.000 0.843 209 S HN 0.059 8.306 8.310 0.047 0.091 0.488 210 H N 3.944 122.992 119.070 -0.037 0.000 2.321 210 H HA -0.407 4.083 4.556 -0.110 0.000 0.295 210 H C 1.920 177.215 175.328 -0.056 0.000 1.102 210 H CA 3.731 59.703 56.048 -0.127 0.000 1.266 210 H CB -0.152 29.388 29.762 -0.370 0.000 1.363 210 H HN 0.242 8.483 8.280 0.122 0.113 0.492 211 Q N -1.962 117.722 119.800 -0.194 0.000 2.294 211 Q HA -0.429 3.779 4.340 -0.221 0.000 0.215 211 Q C 2.023 177.853 176.000 -0.284 0.000 1.000 211 Q CA 3.045 58.732 55.803 -0.193 0.000 0.916 211 Q CB -0.349 28.388 28.738 -0.002 0.000 0.932 211 Q HN 0.006 8.195 8.270 0.048 0.110 0.420 212 Y N -3.331 116.841 120.300 -0.213 0.000 2.206 212 Y HA -0.298 4.155 4.550 -0.160 0.000 0.292 212 Y C 1.813 177.587 175.900 -0.209 0.000 1.123 212 Y CA 3.934 61.930 58.100 -0.174 0.000 1.142 212 Y CB 0.280 38.675 38.460 -0.108 0.000 1.006 212 Y HN -0.134 8.069 8.280 0.129 0.155 0.518 213 Q N -2.703 117.054 119.800 -0.072 0.000 2.050 213 Q HA -0.202 4.118 4.340 -0.033 0.000 0.202 213 Q C 0.730 176.619 176.000 -0.184 0.000 0.980 213 Q CA 1.142 56.887 55.803 -0.096 0.000 0.840 213 Q CB 0.359 29.071 28.738 -0.044 0.000 0.898 213 Q HN -0.441 7.717 8.270 -0.055 0.079 0.424 214 C N 1.606 120.641 119.300 -0.442 0.000 2.155 214 C HA -0.160 4.214 4.460 -0.143 0.000 0.396 214 C C -0.005 174.877 174.990 -0.181 0.000 1.545 214 C CA -0.487 58.329 59.018 -0.337 0.000 1.442 214 C CB -1.041 26.413 27.740 -0.476 0.000 2.553 214 C HN -0.060 7.604 8.230 -0.759 0.111 0.598 215 P HA -0.147 4.225 4.420 -0.079 0.000 0.214 215 P C 1.099 178.344 177.300 -0.092 0.000 1.162 215 P CA 1.834 64.895 63.100 -0.065 0.000 0.874 215 P CB 0.707 32.401 31.700 -0.009 0.000 0.784 216 R N -3.975 116.498 120.500 -0.046 0.000 2.140 216 R HA -0.357 3.966 4.340 -0.028 0.000 0.250 216 R C 0.071 176.255 176.300 -0.193 0.000 1.150 216 R CA 1.163 57.236 56.100 -0.044 0.000 0.966 216 R CB -0.762 29.583 30.300 0.076 0.000 0.869 216 R HN 0.206 8.480 8.270 0.007 0.000 0.445 217 L N -0.283 120.699 121.223 -0.402 0.000 2.720 217 L HA -0.106 3.449 4.340 -1.308 0.000 0.289 217 L C -1.866 174.746 176.870 -0.430 0.000 1.232 217 L CA -0.724 53.657 54.840 -0.763 0.000 0.915 217 L CB 0.248 41.849 42.059 -0.763 0.000 1.184 217 L HN -0.513 7.518 8.230 -0.312 0.012 0.491 218 P HA 0.007 4.308 4.420 -0.181 0.010 0.271 218 P C -1.767 175.408 177.300 -0.209 0.000 1.216 218 P CA -0.424 62.540 63.100 -0.227 0.000 0.776 218 P CB 0.417 32.016 31.700 -0.168 0.000 0.881 219 V N -3.761 116.056 119.914 -0.161 0.000 2.760 219 V HA 0.336 4.373 4.120 -0.139 0.000 0.309 219 V C -1.317 174.706 176.094 -0.118 0.000 1.077 219 V CA -2.246 59.972 62.300 -0.136 0.000 0.910 219 V CB 3.442 35.192 31.823 -0.122 0.000 1.008 219 V HN 0.184 8.206 8.190 -0.151 0.078 0.424 220 A N 5.084 127.847 122.820 -0.095 0.000 2.440 220 A HA 0.067 4.566 4.320 -0.094 -0.236 0.251 220 A C 0.001 177.537 177.584 -0.079 0.000 1.089 220 A CA -0.396 51.591 52.037 -0.083 0.000 0.779 220 A CB 0.011 18.977 19.000 -0.058 0.000 1.022 220 A HN 0.058 8.155 8.150 -0.089 0.000 0.492 221 C N 5.067 124.312 119.300 -0.091 0.000 2.653 221 C HA 0.112 4.527 4.460 -0.075 0.000 0.421 221 C C 1.278 176.257 174.990 -0.019 0.000 1.334 221 C CA -1.888 57.090 59.018 -0.067 0.000 1.885 221 C CB -0.080 27.619 27.740 -0.069 0.000 2.645 221 C HN 0.087 8.256 8.230 -0.103 0.000 0.601 222 P HA -0.076 4.342 4.420 -0.002 0.000 0.223 222 P C -0.579 176.730 177.300 0.016 0.000 1.151 222 P CA 1.510 64.613 63.100 0.005 0.000 0.787 222 P CB -0.077 31.628 31.700 0.009 0.000 0.788 223 N N -3.292 115.428 118.700 0.033 0.000 2.336 223 N HA 0.050 4.805 4.740 0.024 0.000 0.189 223 N C -1.146 174.383 175.510 0.032 0.000 1.113 223 N CA -0.442 52.630 53.050 0.036 0.000 0.858 223 N CB 0.204 38.723 38.487 0.053 0.000 0.970 223 N HN -0.690 7.674 8.380 0.046 0.043 0.471 224 Q N -3.543 116.272 119.800 0.024 0.000 2.406 224 Q HA -0.366 3.978 4.340 0.007 0.000 0.339 224 Q C 0.232 176.248 176.000 0.027 0.000 1.337 224 Q CA 1.060 56.873 55.803 0.016 0.000 0.985 224 Q CB -2.886 25.856 28.738 0.008 0.000 1.216 224 Q HN -0.337 7.752 8.270 0.019 0.192 0.415 225 C N -4.176 115.155 119.300 0.051 0.000 2.462 225 C HA -0.029 4.455 4.460 0.041 0.000 0.278 225 C C 0.872 175.888 174.990 0.043 0.000 1.253 225 C CA 0.833 59.886 59.018 0.058 0.000 1.713 225 C CB 0.187 27.991 27.740 0.106 0.000 2.049 225 C HN 0.205 8.479 8.230 0.069 -0.003 0.477 226 G N -0.920 107.905 108.800 0.042 0.000 3.685 226 G HA2 -0.191 3.777 3.960 0.014 0.000 0.215 226 G HA3 -0.191 3.785 3.960 0.027 0.000 0.215 226 G C 0.026 174.936 174.900 0.016 0.000 0.987 226 G CA -0.300 44.815 45.100 0.025 0.000 0.884 226 G HN -0.515 7.803 8.290 0.047 0.000 0.406 227 V N 2.289 122.223 119.914 0.033 0.000 2.418 227 V HA -0.444 3.687 4.120 0.019 0.000 0.258 227 V C 0.502 176.576 176.094 -0.034 0.000 1.088 227 V CA 2.175 64.478 62.300 0.005 0.000 1.091 227 V CB 0.029 31.842 31.823 -0.016 0.000 0.669 227 V HN -0.195 8.040 8.190 0.075 0.000 0.461 228 G N -2.632 106.142 108.800 -0.043 0.000 4.315 228 G HA2 -0.421 3.516 3.960 -0.037 0.000 0.280 228 G HA3 -0.421 3.516 3.960 -0.038 0.000 0.280 228 G C -1.776 173.078 174.900 -0.077 0.000 1.649 228 G CA 0.287 45.358 45.100 -0.048 0.000 1.108 228 G HN 0.358 8.594 8.290 -0.035 0.033 0.667 229 T N 0.953 115.459 114.554 -0.081 0.000 2.885 229 T HA 0.287 4.700 4.350 -0.110 -0.129 0.285 229 T C -1.132 173.497 174.700 -0.119 0.000 1.019 229 T CA -1.580 60.461 62.100 -0.099 0.000 1.010 229 T CB 2.621 71.442 68.868 -0.080 0.000 1.022 229 T HN -0.521 7.680 8.240 -0.064 0.000 0.466 230 V N 1.777 121.606 119.914 -0.141 0.000 2.852 230 V HA 0.319 4.375 4.120 -0.107 0.000 0.300 230 V C -1.446 174.573 176.094 -0.126 0.000 1.205 230 V CA -1.296 60.920 62.300 -0.139 0.000 0.940 230 V CB 3.216 34.913 31.823 -0.210 0.000 1.047 230 V HN 0.063 8.125 8.190 -0.142 0.043 0.429 231 A N 8.210 130.969 122.820 -0.101 0.000 2.632 231 A HA -0.245 4.284 4.320 -0.138 -0.292 0.229 231 A C 0.739 178.264 177.584 -0.097 0.000 1.047 231 A CA 1.369 53.344 52.037 -0.103 0.000 0.754 231 A CB 0.371 19.332 19.000 -0.064 0.000 0.969 231 A HN 0.405 8.506 8.150 -0.082 0.000 0.509 232 R N 3.764 124.198 120.500 -0.110 0.000 2.105 232 R HA -0.280 4.008 4.340 -0.087 0.000 0.239 232 R C 1.457 177.727 176.300 -0.051 0.000 1.135 232 R CA 2.658 58.706 56.100 -0.087 0.000 0.967 232 R CB -0.018 30.223 30.300 -0.098 0.000 0.861 232 R HN 0.201 8.386 8.270 -0.140 0.000 0.442 233 E N -4.587 115.589 120.200 -0.040 0.000 2.502 233 E HA -0.043 4.301 4.350 -0.011 0.000 0.194 233 E C 0.537 177.133 176.600 -0.007 0.000 1.062 233 E CA 1.321 57.711 56.400 -0.016 0.000 0.867 233 E CB -0.494 29.202 29.700 -0.005 0.000 0.888 233 E HN -0.504 7.812 8.360 -0.051 0.013 0.510 234 D N -1.027 119.363 120.400 -0.017 0.000 2.423 234 D HA 0.173 4.822 4.640 0.015 0.000 0.208 234 D C 0.977 177.287 176.300 0.016 0.000 1.068 234 D CA 1.564 55.563 54.000 -0.001 0.000 0.860 234 D CB 1.141 41.931 40.800 -0.017 0.000 0.992 234 D HN -0.149 7.967 8.370 -0.036 0.232 0.504 235 L N 1.703 122.920 121.223 -0.010 0.000 2.056 235 L HA 0.007 4.331 4.340 -0.027 0.000 0.207 235 L C -1.643 175.274 176.870 0.079 0.000 1.078 235 L CA 5.032 59.876 54.840 0.007 0.000 0.749 235 L CB -2.234 39.809 42.059 -0.027 0.000 0.901 235 L HN -0.470 7.634 8.230 -0.029 0.108 0.433 236 P HA -0.252 4.190 4.420 0.036 0.000 0.213 236 P C 1.813 179.143 177.300 0.051 0.000 1.176 236 P CA 3.529 66.653 63.100 0.040 0.000 0.919 236 P CB -1.022 30.692 31.700 0.023 0.000 0.791 237 G N -4.052 104.779 108.800 0.051 0.000 2.421 237 G HA2 -0.317 3.657 3.960 0.023 0.000 0.216 237 G HA3 -0.317 3.668 3.960 0.041 0.000 0.216 237 G C 1.892 176.825 174.900 0.055 0.000 1.171 237 G CA 1.655 46.781 45.100 0.043 0.000 0.775 237 G HN 0.160 8.477 8.290 0.045 0.000 0.543 238 H N 4.524 123.590 119.070 -0.008 0.000 2.319 238 H HA -0.332 4.220 4.556 -0.007 0.000 0.297 238 H C 2.426 177.750 175.328 -0.008 0.000 1.097 238 H CA 2.759 58.803 56.048 -0.008 0.000 1.285 238 H CB 0.027 29.783 29.762 -0.011 0.000 1.368 238 H HN -0.506 7.883 8.280 0.181 0.000 0.495 239 L N -3.733 117.533 121.223 0.072 0.000 2.349 239 L HA -0.312 3.995 4.340 -0.055 0.000 0.220 239 L C 1.262 178.089 176.870 -0.071 0.000 1.130 239 L CA 2.100 56.941 54.840 0.001 0.000 0.791 239 L CB -0.366 41.742 42.059 0.082 0.000 0.918 239 L HN 0.313 8.566 8.230 0.215 0.106 0.444 240 K N -1.704 118.660 120.400 -0.060 0.000 1.965 240 K HA -0.315 3.985 4.320 -0.034 0.000 0.214 240 K C 0.539 177.092 176.600 -0.079 0.000 1.046 240 K CA 2.960 59.217 56.287 -0.051 0.000 0.944 240 K CB 0.375 32.857 32.500 -0.030 0.000 0.726 240 K HN -0.115 7.909 8.250 -0.036 0.205 0.441 241 D N -6.420 113.915 120.400 -0.109 0.000 2.680 241 D HA 0.079 4.664 4.640 -0.092 0.000 0.295 241 D C 0.922 177.120 176.300 -0.170 0.000 1.097 241 D CA 0.870 54.805 54.000 -0.108 0.000 0.952 241 D CB 1.007 41.768 40.800 -0.066 0.000 1.491 241 D HN -0.712 7.590 8.370 -0.113 0.000 0.486 242 S N 1.614 117.185 115.700 -0.216 0.000 2.412 242 S HA -0.376 4.014 4.470 -0.133 0.000 0.246 242 S C 0.679 175.047 174.600 -0.386 0.000 1.073 242 S CA 2.854 60.891 58.200 -0.271 0.000 1.186 242 S CB 0.103 63.139 63.200 -0.275 0.000 1.084 242 S HN -0.061 8.149 8.310 -0.167 0.000 0.434 243 C N -0.186 118.636 119.300 -0.797 0.000 2.745 243 C HA -0.238 4.057 4.460 -0.274 0.000 0.402 243 C C 1.011 175.905 174.990 -0.161 0.000 1.261 243 C CA 1.304 60.054 59.018 -0.447 0.000 1.908 243 C CB 0.112 27.664 27.740 -0.314 0.000 2.707 243 C HN -0.201 7.216 8.230 -1.166 0.114 0.672 244 N N 2.494 121.161 118.700 -0.056 0.000 2.080 244 N HA -0.227 4.490 4.740 -0.038 0.000 0.189 244 N C 0.248 175.738 175.510 -0.034 0.000 1.036 244 N CA 2.231 55.262 53.050 -0.032 0.000 0.846 244 N CB 0.424 38.908 38.487 -0.004 0.000 1.015 244 N HN 0.264 8.638 8.380 -0.010 0.000 0.423 245 T N -1.233 113.307 114.554 -0.024 0.000 2.701 245 T HA -0.211 4.131 4.350 -0.013 0.000 0.354 245 T C -1.212 173.470 174.700 -0.031 0.000 1.085 245 T CA 0.324 62.412 62.100 -0.020 0.000 1.094 245 T CB 0.710 69.573 68.868 -0.009 0.000 1.010 245 T HN -0.307 7.926 8.240 -0.013 0.000 0.548 246 A N 1.333 124.139 122.820 -0.022 0.000 2.330 246 A HA 0.306 4.607 4.320 -0.032 0.000 0.327 246 A C -1.045 176.527 177.584 -0.020 0.000 1.155 246 A CA -0.533 51.489 52.037 -0.024 0.000 0.803 246 A CB 1.366 20.355 19.000 -0.018 0.000 1.208 246 A HN 0.100 8.241 8.150 -0.016 0.000 0.477 247 L N 2.491 123.700 121.223 -0.023 0.000 2.482 247 L HA 0.361 4.693 4.340 -0.013 0.000 0.263 247 L C -0.729 176.131 176.870 -0.017 0.000 0.957 247 L CA -0.406 54.423 54.840 -0.018 0.000 0.836 247 L CB 1.517 43.565 42.059 -0.018 0.000 1.324 247 L HN 0.133 8.347 8.230 -0.028 0.000 0.406 248 V N 0.000 119.907 119.914 -0.012 0.000 2.409 248 V HA 0.000 4.113 4.120 -0.012 0.000 0.244 248 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 248 V CB 0.000 31.818 31.823 -0.009 0.000 1.184 248 V HN 0.000 8.184 8.190 -0.010 0.000 0.556