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 2k03_1_C DATA FIRST_RESID 201 DATA SEQUENCE KPVSLSYRcP cRFFESHVAR ANVKHLKILN TPNcACQIVA RLKNNNRQVc DATA SEQUENCE IDPKLKWIQE YLEKCLNK 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 201 K HA 0.000 4.328 4.320 0.014 0.000 0.191 201 K C 0.000 176.610 176.600 0.016 0.000 0.988 201 K CA 0.000 56.296 56.287 0.015 0.000 0.838 201 K CB 0.000 32.511 32.500 0.019 0.000 1.064 202 P HA 0.129 4.559 4.420 0.016 0.000 0.271 202 P C -1.313 176.001 177.300 0.022 0.000 1.220 202 P CA -0.209 62.901 63.100 0.016 0.000 0.768 202 P CB 0.452 32.159 31.700 0.012 0.000 0.848 203 V N -2.269 117.661 119.914 0.026 0.000 3.160 203 V HA 0.383 4.527 4.120 0.040 0.000 0.310 203 V C -1.261 174.858 176.094 0.041 0.000 1.181 203 V CA -1.698 60.624 62.300 0.035 0.000 1.047 203 V CB 2.108 33.951 31.823 0.033 0.000 1.068 203 V HN -0.040 8.164 8.190 0.024 0.000 0.441 204 S N -0.065 115.667 115.700 0.055 0.000 2.688 204 S HA 0.206 4.702 4.470 0.043 0.000 0.275 204 S C -1.332 173.301 174.600 0.056 0.000 1.175 204 S CA -0.274 57.961 58.200 0.059 0.000 0.818 204 S CB 1.693 64.944 63.200 0.085 0.000 1.157 204 S HN 0.137 8.484 8.310 0.062 0.000 0.482 205 L N 2.124 123.370 121.223 0.040 0.000 2.556 205 L HA 0.241 4.593 4.340 0.021 0.000 0.226 205 L C 0.405 177.270 176.870 -0.009 0.000 1.089 205 L CA 0.587 55.436 54.840 0.016 0.000 0.864 205 L CB 0.484 42.545 42.059 0.003 0.000 1.067 205 L HN 0.416 8.668 8.230 0.038 0.000 0.477 206 S N 1.406 117.107 115.700 0.003 0.000 2.368 206 S HA -0.236 4.133 4.470 -0.168 0.000 0.225 206 S C 0.562 174.987 174.600 -0.291 0.000 1.030 206 S CA 2.426 60.559 58.200 -0.112 0.000 0.999 206 S CB 0.351 63.552 63.200 0.001 0.000 0.844 206 S HN -0.623 7.678 8.310 0.047 0.037 0.459 207 Y N -0.893 119.409 120.300 0.004 0.000 2.705 207 Y HA 0.025 4.692 4.550 0.002 -0.116 0.355 207 Y C -1.831 174.073 175.900 0.007 0.000 1.039 207 Y CA -0.494 57.608 58.100 0.004 0.000 1.233 207 Y CB -0.250 38.214 38.460 0.006 0.000 1.103 207 Y HN -0.623 7.795 8.280 0.229 0.000 0.624 208 R N 3.257 123.815 120.500 0.097 0.000 2.513 208 R HA 0.367 4.760 4.340 0.088 0.000 0.301 208 R C -2.772 173.558 176.300 0.050 0.000 0.968 208 R CA -1.056 55.086 56.100 0.070 0.000 0.872 208 R CB 2.813 33.139 30.300 0.044 0.000 1.177 208 R HN 0.744 9.508 8.270 0.041 -0.469 0.444 209 c N 4.657 123.290 118.600 0.056 0.000 2.888 209 c HA 0.593 5.185 4.570 0.037 0.000 0.308 209 c C -1.040 173.082 174.090 0.053 0.000 1.213 209 c CA -2.071 54.287 56.329 0.049 0.000 1.461 209 c CB 2.526 45.068 42.510 0.053 0.000 1.934 209 c HN 0.669 8.938 8.230 0.065 0.000 0.474 210 P HA -0.043 4.405 4.420 0.048 0.000 0.224 210 P C -1.440 175.904 177.300 0.073 0.000 1.157 210 P CA 0.554 63.685 63.100 0.053 0.000 0.799 210 P CB 0.818 32.543 31.700 0.041 0.000 0.809 211 c N -3.218 115.438 118.600 0.093 0.000 3.006 211 c HA 0.242 4.878 4.570 0.110 0.000 0.359 211 c C -1.257 172.897 174.090 0.106 0.000 1.103 211 c CA -1.116 55.285 56.329 0.119 0.000 1.286 211 c CB 2.446 45.050 42.510 0.157 0.000 1.694 211 c HN -0.222 8.036 8.230 0.090 0.026 0.511 212 R N -0.691 119.858 120.500 0.082 0.000 2.100 212 R HA -0.085 4.197 4.340 -0.096 0.000 0.220 212 R C -0.259 175.795 176.300 -0.409 0.000 1.091 212 R CA 0.402 56.448 56.100 -0.090 0.000 0.986 212 R CB 0.553 30.852 30.300 -0.003 0.000 0.888 212 R HN 0.217 8.570 8.270 0.138 0.000 0.444 213 F N -0.698 119.185 119.950 -0.112 0.000 2.482 213 F HA 0.102 4.287 4.527 -0.571 0.000 0.331 213 F C -1.401 174.303 175.800 -0.160 0.000 1.115 213 F CA -1.092 56.738 58.000 -0.283 0.000 0.955 213 F CB 1.460 40.346 39.000 -0.190 0.000 1.136 213 F HN -0.688 7.762 8.300 0.252 0.000 0.452 214 F N 0.506 120.534 119.950 0.131 0.000 2.458 214 F HA 0.271 4.850 4.527 0.086 0.000 0.330 214 F C -0.986 174.875 175.800 0.102 0.000 1.082 214 F CA -2.730 55.318 58.000 0.081 0.000 0.995 214 F CB 1.591 40.597 39.000 0.011 0.000 1.170 214 F HN -0.040 7.542 8.300 -1.196 0.000 0.478 215 E N 0.855 121.231 120.200 0.292 0.000 2.249 215 E HA 0.253 4.718 4.350 0.192 0.000 0.280 215 E C -0.627 176.120 176.600 0.245 0.000 1.016 215 E CA -0.557 55.977 56.400 0.224 0.000 0.830 215 E CB 1.524 31.334 29.700 0.183 0.000 1.081 215 E HN 0.505 8.916 8.360 0.289 0.122 0.395 216 S N 1.410 117.269 115.700 0.264 0.000 2.665 216 S HA 0.010 4.596 4.470 0.194 0.000 0.240 216 S C 0.166 174.930 174.600 0.273 0.000 1.081 216 S CA 1.073 59.427 58.200 0.256 0.000 0.887 216 S CB 0.215 63.572 63.200 0.261 0.000 0.805 216 S HN 0.533 9.001 8.310 0.264 0.000 0.486 217 H N 1.022 120.186 119.070 0.157 0.000 2.704 217 H HA 0.171 4.825 4.556 0.163 0.000 0.315 217 H C -1.008 174.405 175.328 0.141 0.000 1.117 217 H CA -0.480 55.653 56.048 0.141 0.000 1.129 217 H CB -0.234 29.581 29.762 0.089 0.000 1.439 217 H HN -0.225 8.327 8.280 0.454 0.000 0.528 218 V N 1.230 121.321 119.914 0.295 0.000 2.539 218 V HA 0.096 4.311 4.120 0.158 0.000 0.292 218 V C -1.575 174.607 176.094 0.148 0.000 1.045 218 V CA -1.500 60.940 62.300 0.233 0.000 0.945 218 V CB 1.499 33.486 31.823 0.273 0.000 0.993 218 V HN -0.945 7.337 8.190 0.349 0.118 0.464 219 A N 6.380 129.176 122.820 -0.041 0.000 2.363 219 A HA 0.081 4.193 4.320 -0.347 0.000 0.270 219 A C 0.714 177.929 177.584 -0.616 0.000 1.121 219 A CA -0.030 51.836 52.037 -0.285 0.000 0.800 219 A CB 0.973 19.868 19.000 -0.175 0.000 1.052 219 A HN 0.228 8.379 8.150 0.001 0.000 0.493 220 R N 3.918 123.732 120.500 -1.143 0.000 2.075 220 R HA -0.257 2.691 4.340 -2.320 0.000 0.232 220 R C 1.479 177.467 176.300 -0.520 0.000 1.126 220 R CA 2.716 57.976 56.100 -1.400 0.000 0.963 220 R CB -0.254 29.328 30.300 -1.197 0.000 0.858 220 R HN 0.711 8.355 8.270 -1.043 0.000 0.435 221 A N -4.683 117.930 122.820 -0.346 0.000 2.169 221 A HA -0.073 4.168 4.320 -0.131 0.000 0.212 221 A C -0.457 177.054 177.584 -0.121 0.000 1.153 221 A CA 1.380 53.313 52.037 -0.173 0.000 0.756 221 A CB -0.497 18.423 19.000 -0.133 0.000 0.813 221 A HN -0.008 7.911 8.150 -0.384 0.000 0.471 222 N N -3.362 115.253 118.700 -0.142 0.000 2.336 222 N HA 0.038 4.742 4.740 -0.060 0.000 0.189 222 N C -1.111 174.370 175.510 -0.048 0.000 1.113 222 N CA 0.311 53.314 53.050 -0.078 0.000 0.858 222 N CB 1.178 39.625 38.487 -0.067 0.000 0.970 222 N HN -0.617 7.449 8.380 -0.219 0.183 0.471 223 V N -5.716 114.169 119.914 -0.049 0.000 2.837 223 V HA 0.405 4.635 4.120 -0.016 -0.119 0.310 223 V C -0.632 175.465 176.094 0.005 0.000 1.059 223 V CA -1.498 60.798 62.300 -0.006 0.000 1.004 223 V CB 2.017 33.877 31.823 0.062 0.000 1.045 223 V HN -0.981 7.089 8.190 -0.090 0.066 0.465 224 K N 2.226 122.613 120.400 -0.022 0.000 2.242 224 K HA 0.044 4.391 4.320 0.045 0.000 0.200 224 K C 0.151 176.829 176.600 0.130 0.000 1.050 224 K CA 1.316 57.618 56.287 0.025 0.000 0.981 224 K CB 1.182 33.678 32.500 -0.006 0.000 0.795 224 K HN 0.612 8.710 8.250 -0.078 0.106 0.477 225 H N -7.116 112.007 119.070 0.088 0.000 2.863 225 H HA 0.246 4.891 4.556 0.147 0.000 0.274 225 H C -2.897 172.481 175.328 0.083 0.000 1.457 225 H CA -0.956 55.154 56.048 0.104 0.000 1.151 225 H CB 1.058 30.866 29.762 0.077 0.000 1.844 225 H HN -0.737 7.461 8.280 -0.137 0.000 0.562 226 L N -1.222 120.186 121.223 0.307 0.000 2.346 226 L HA 0.280 4.667 4.340 0.079 0.000 0.276 226 L C -1.036 175.964 176.870 0.215 0.000 1.006 226 L CA -0.943 53.975 54.840 0.130 0.000 0.817 226 L CB 1.854 43.838 42.059 -0.125 0.000 1.272 226 L HN 0.310 8.739 8.230 0.332 0.000 0.421 227 K N 4.509 124.996 120.400 0.145 0.000 2.450 227 K HA 0.383 4.760 4.320 0.095 0.000 0.257 227 K C -1.957 174.655 176.600 0.019 0.000 0.953 227 K CA -0.952 55.400 56.287 0.107 0.000 0.844 227 K CB 2.520 35.115 32.500 0.158 0.000 1.103 227 K HN 0.792 8.984 8.250 0.083 0.108 0.429 228 I N 5.887 126.452 120.570 -0.010 0.000 2.404 228 I HA 0.506 4.796 4.170 -0.055 -0.153 0.293 228 I C -0.553 175.547 176.117 -0.028 0.000 0.992 228 I CA -1.178 60.097 61.300 -0.042 0.000 1.149 228 I CB 1.540 39.498 38.000 -0.069 0.000 1.315 228 I HN 0.337 8.546 8.210 -0.003 0.000 0.446 229 L N 6.917 128.121 121.223 -0.032 0.000 2.408 229 L HA 0.384 4.712 4.340 -0.021 0.000 0.268 229 L C -1.906 174.945 176.870 -0.032 0.000 0.986 229 L CA -0.549 54.278 54.840 -0.022 0.000 0.820 229 L CB 3.880 45.936 42.059 -0.004 0.000 1.303 229 L HN 0.815 9.019 8.230 -0.044 0.000 0.411 230 N N 2.614 121.297 118.700 -0.028 0.000 2.558 230 N HA 0.254 4.971 4.740 -0.039 0.000 0.242 230 N C -1.064 174.434 175.510 -0.020 0.000 0.979 230 N CA -0.427 52.604 53.050 -0.031 0.000 0.931 230 N CB 1.799 40.265 38.487 -0.035 0.000 1.122 230 N HN 0.338 8.704 8.380 -0.022 0.000 0.508 231 T N 3.914 118.459 114.554 -0.014 0.000 2.918 231 T HA 0.479 4.825 4.350 -0.006 0.000 0.283 231 T C -0.968 173.723 174.700 -0.015 0.000 1.001 231 T CA -3.081 59.014 62.100 -0.007 0.000 1.041 231 T CB 0.258 69.129 68.868 0.006 0.000 1.028 231 T HN -0.116 8.115 8.240 -0.015 0.000 0.511 232 P HA -0.031 4.371 4.420 -0.030 0.000 0.217 232 P C -0.120 177.159 177.300 -0.036 0.000 1.151 232 P CA 1.928 65.010 63.100 -0.031 0.000 0.828 232 P CB 0.566 32.242 31.700 -0.039 0.000 0.788 233 N N -2.503 116.179 118.700 -0.029 0.000 2.376 233 N HA -0.037 4.674 4.740 -0.048 0.000 0.177 233 N C -0.750 174.754 175.510 -0.009 0.000 1.024 233 N CA 1.553 54.587 53.050 -0.028 0.000 0.893 233 N CB 1.035 39.514 38.487 -0.013 0.000 0.980 233 N HN -0.503 7.843 8.380 -0.019 0.022 0.439 234 c N -0.785 117.815 118.600 -0.000 0.000 2.498 234 c HA 0.258 4.834 4.570 0.010 0.000 0.316 234 c C 0.563 174.648 174.090 -0.008 0.000 1.209 234 c CA -1.004 55.331 56.329 0.010 0.000 1.518 234 c CB 1.540 44.072 42.510 0.037 0.000 2.147 234 c HN -0.726 7.503 8.230 -0.001 0.000 0.483 235 A N 2.761 125.571 122.820 -0.017 0.000 1.849 235 A HA -0.286 4.011 4.320 -0.039 0.000 0.216 235 A C -0.762 176.779 177.584 -0.071 0.000 1.225 235 A CA 2.922 54.932 52.037 -0.046 0.000 0.653 235 A CB 0.144 19.110 19.000 -0.056 0.000 0.844 235 A HN 0.450 8.601 8.150 0.001 0.000 0.453 236 C N -2.363 116.866 119.300 -0.118 0.000 2.891 236 C HA 0.259 4.659 4.460 -0.099 0.000 0.342 236 C C -2.325 172.535 174.990 -0.216 0.000 1.126 236 C CA -0.513 58.420 59.018 -0.142 0.000 1.322 236 C CB 1.582 29.233 27.740 -0.148 0.000 1.763 236 C HN -0.380 7.762 8.230 -0.147 0.000 0.491 237 Q N 3.470 123.174 119.800 -0.159 0.000 2.331 237 Q HA 0.439 4.605 4.340 -0.290 0.000 0.272 237 Q C -1.409 174.518 176.000 -0.123 0.000 1.062 237 Q CA -1.277 54.428 55.803 -0.162 0.000 0.806 237 Q CB 3.637 32.354 28.738 -0.036 0.000 1.312 237 Q HN 0.022 8.225 8.270 -0.112 0.000 0.431 238 I N 3.014 123.498 120.570 -0.143 0.000 2.412 238 I HA 0.425 4.674 4.170 -0.090 -0.133 0.296 238 I C -1.527 174.560 176.117 -0.050 0.000 0.987 238 I CA -0.972 60.260 61.300 -0.113 0.000 1.180 238 I CB 2.308 40.194 38.000 -0.190 0.000 1.340 238 I HN 0.002 8.100 8.210 -0.187 0.000 0.455 239 V N 6.742 126.647 119.914 -0.016 0.000 2.487 239 V HA 0.650 4.966 4.120 0.027 -0.179 0.298 239 V C -1.703 174.397 176.094 0.010 0.000 1.028 239 V CA -1.636 60.672 62.300 0.015 0.000 0.860 239 V CB 2.322 34.161 31.823 0.027 0.000 0.991 239 V HN 1.199 9.249 8.190 -0.016 0.130 0.427 240 A N 7.230 130.058 122.820 0.013 0.000 2.340 240 A HA 0.829 5.275 4.320 -0.060 -0.162 0.331 240 A C -2.259 175.277 177.584 -0.080 0.000 1.140 240 A CA -2.468 49.557 52.037 -0.020 0.000 0.801 240 A CB 3.541 22.588 19.000 0.079 0.000 1.234 240 A HN 1.236 9.299 8.150 0.035 0.107 0.469 241 R N 2.433 122.800 120.500 -0.221 0.000 2.198 241 R HA 0.243 4.514 4.340 -0.115 0.000 0.339 241 R C -1.059 175.172 176.300 -0.115 0.000 1.020 241 R CA -1.801 54.180 56.100 -0.198 0.000 0.864 241 R CB 0.394 30.467 30.300 -0.379 0.000 1.105 241 R HN -0.085 7.970 8.270 -0.358 0.000 0.463 242 L N 6.817 128.010 121.223 -0.051 0.000 2.417 242 L HA 0.248 4.724 4.340 -0.023 -0.150 0.268 242 L C 0.627 177.482 176.870 -0.025 0.000 1.158 242 L CA 0.030 54.855 54.840 -0.025 0.000 0.819 242 L CB 0.491 42.547 42.059 -0.004 0.000 1.112 242 L HN -0.099 8.108 8.230 -0.038 0.000 0.458 243 K N 1.875 122.264 120.400 -0.019 0.000 2.440 243 K HA -0.340 3.974 4.320 -0.010 0.000 0.270 243 K C 0.037 176.632 176.600 -0.007 0.000 0.980 243 K CA 1.936 58.216 56.287 -0.012 0.000 0.953 243 K CB 0.189 32.682 32.500 -0.012 0.000 0.925 243 K HN 0.150 8.388 8.250 -0.019 0.000 0.497 244 N N -1.002 117.697 118.700 -0.002 0.000 1.870 244 N HA -0.386 4.355 4.740 0.003 0.000 0.135 244 N C -1.661 173.850 175.510 0.001 0.000 0.856 244 N CA 1.317 54.367 53.050 0.001 0.000 0.877 244 N CB -0.016 38.471 38.487 -0.001 0.000 0.915 244 N HN 0.117 8.497 8.380 -0.000 0.000 0.658 245 N N 2.158 120.859 118.700 0.002 0.000 2.976 245 N HA 0.164 4.905 4.740 0.002 0.000 0.255 245 N C -0.828 174.684 175.510 0.003 0.000 1.312 245 N CA -0.133 52.919 53.050 0.003 0.000 0.897 245 N CB -0.406 38.084 38.487 0.006 0.000 1.184 245 N HN 0.270 8.651 8.380 0.002 0.000 0.497 246 N N 2.839 121.540 118.700 0.001 0.000 2.426 246 N HA -0.106 4.636 4.740 0.003 0.000 0.205 246 N C -0.986 174.527 175.510 0.005 0.000 1.040 246 N CA 1.381 54.433 53.050 0.003 0.000 0.990 246 N CB 1.020 39.508 38.487 0.003 0.000 1.215 246 N HN 0.495 8.874 8.380 -0.001 0.000 0.491 247 R N -3.717 116.786 120.500 0.004 0.000 3.340 247 R HA 0.159 4.502 4.340 0.005 0.000 0.264 247 R C -3.089 173.213 176.300 0.003 0.000 0.954 247 R CA -0.390 55.714 56.100 0.006 0.000 0.808 247 R CB 0.567 30.874 30.300 0.012 0.000 1.619 247 R HN -0.292 7.980 8.270 0.002 0.000 0.428 248 Q N 0.134 119.939 119.800 0.008 0.000 2.340 248 Q HA 0.727 5.155 4.340 -0.003 -0.089 0.268 248 Q C -1.004 175.012 176.000 0.026 0.000 1.031 248 Q CA -1.026 54.780 55.803 0.005 0.000 0.804 248 Q CB 2.396 31.129 28.738 -0.009 0.000 1.286 248 Q HN 0.081 8.360 8.270 0.014 0.000 0.448 249 V N -2.326 117.611 119.914 0.038 0.000 2.919 249 V HA 0.439 4.597 4.120 0.062 0.000 0.316 249 V C -1.834 174.306 176.094 0.076 0.000 1.077 249 V CA -2.232 60.106 62.300 0.064 0.000 0.977 249 V CB 3.525 35.395 31.823 0.077 0.000 1.039 249 V HN 0.614 8.822 8.190 0.030 0.000 0.441 250 c N 2.536 121.196 118.600 0.100 0.000 2.369 250 c HA 0.604 5.381 4.570 0.071 -0.164 0.358 250 c C 0.015 174.184 174.090 0.132 0.000 1.274 250 c CA -0.392 56.002 56.329 0.109 0.000 1.935 250 c CB -0.912 41.687 42.510 0.147 0.000 2.431 250 c HN 0.421 9.024 8.230 0.108 -0.309 0.545 251 I N 3.153 123.761 120.570 0.064 0.000 2.460 251 I HA 0.469 4.864 4.170 0.106 -0.161 0.298 251 I C -0.748 175.318 176.117 -0.084 0.000 0.989 251 I CA -2.626 58.685 61.300 0.019 0.000 1.173 251 I CB 1.614 39.562 38.000 -0.087 0.000 1.338 251 I HN 1.269 9.359 8.210 0.016 0.130 0.456 252 D N 4.658 125.016 120.400 -0.069 0.000 2.401 252 D HA 0.188 4.496 4.640 -0.553 0.000 0.254 252 D C -0.000 176.069 176.300 -0.384 0.000 1.192 252 D CA -2.058 51.792 54.000 -0.250 0.000 0.885 252 D CB 1.486 42.289 40.800 0.006 0.000 1.147 252 D HN -0.129 8.253 8.370 0.019 0.000 0.478 253 P HA -0.131 4.069 4.420 -0.367 0.000 0.228 253 P C -0.610 176.506 177.300 -0.306 0.000 1.151 253 P CA 1.169 64.048 63.100 -0.368 0.000 0.770 253 P CB 0.207 31.705 31.700 -0.337 0.000 0.786 254 K N -4.440 115.787 120.400 -0.289 0.000 2.372 254 K HA 0.076 4.294 4.320 -0.171 0.000 0.200 254 K C 0.146 176.643 176.600 -0.172 0.000 1.022 254 K CA -0.959 55.212 56.287 -0.192 0.000 1.125 254 K CB -0.008 32.408 32.500 -0.141 0.000 0.855 254 K HN -0.161 8.198 8.250 -0.345 -0.316 0.524 255 L N 0.212 121.280 121.223 -0.258 0.000 2.461 255 L HA -0.147 4.103 4.340 -0.149 0.000 0.272 255 L C 0.909 177.618 176.870 -0.269 0.000 1.197 255 L CA -0.112 54.560 54.840 -0.279 0.000 0.836 255 L CB 1.041 42.801 42.059 -0.497 0.000 1.105 255 L HN -0.338 7.529 8.230 -0.327 0.167 0.477 256 K N 4.036 124.364 120.400 -0.121 0.000 2.015 256 K HA -0.461 3.852 4.320 -0.012 0.000 0.216 256 K C 1.450 178.076 176.600 0.044 0.000 1.052 256 K CA 3.963 60.248 56.287 -0.003 0.000 0.937 256 K CB 0.035 32.589 32.500 0.090 0.000 0.719 256 K HN 0.818 9.026 8.250 -0.069 0.000 0.446 257 W N -4.973 116.346 121.300 0.032 0.000 2.392 257 W HA -0.143 4.556 4.660 0.064 0.000 0.279 257 W C 1.667 178.257 176.519 0.120 0.000 1.225 257 W CA 1.125 58.512 57.345 0.069 0.000 1.233 257 W CB -1.017 28.485 29.460 0.070 0.000 1.122 257 W HN -0.095 8.220 8.180 0.225 0.000 0.561 258 I N 1.139 121.476 120.570 -0.389 0.000 2.286 258 I HA -0.411 3.628 4.170 -0.218 0.000 0.245 258 I C 2.030 178.091 176.117 -0.093 0.000 1.104 258 I CA 1.388 62.481 61.300 -0.346 0.000 1.397 258 I CB -1.102 36.533 38.000 -0.609 0.000 1.072 258 I HN -1.001 6.653 8.210 -0.726 0.121 0.417 259 Q N 0.018 119.761 119.800 -0.094 0.000 2.045 259 Q HA -0.373 3.934 4.340 -0.055 0.000 0.206 259 Q C 2.796 178.817 176.000 0.036 0.000 0.991 259 Q CA 3.484 59.267 55.803 -0.033 0.000 0.851 259 Q CB -0.629 28.091 28.738 -0.030 0.000 0.911 259 Q HN 0.521 8.516 8.270 -0.155 0.182 0.418 260 E N -1.097 119.150 120.200 0.078 0.000 2.150 260 E HA -0.191 4.379 4.350 0.058 -0.185 0.193 260 E C 2.063 178.737 176.600 0.123 0.000 0.985 260 E CA 2.052 58.505 56.400 0.089 0.000 0.814 260 E CB -1.103 28.651 29.700 0.089 0.000 0.752 260 E HN -0.400 8.012 8.360 0.086 0.000 0.466 261 Y N 1.555 121.877 120.300 0.036 0.000 2.114 261 Y HA -0.369 4.219 4.550 0.064 0.000 0.284 261 Y C 1.673 177.580 175.900 0.012 0.000 1.143 261 Y CA 3.016 61.143 58.100 0.045 0.000 1.135 261 Y CB 0.104 38.604 38.460 0.066 0.000 0.980 261 Y HN -0.871 7.459 8.280 0.268 0.111 0.499 262 L N -2.861 118.519 121.223 0.262 0.000 1.994 262 L HA -0.576 3.861 4.340 0.163 0.000 0.208 262 L C 2.275 179.196 176.870 0.085 0.000 1.071 262 L CA 3.346 58.263 54.840 0.129 0.000 0.745 262 L CB -0.598 41.472 42.059 0.020 0.000 0.892 262 L HN 0.421 8.775 8.230 0.207 0.000 0.431 263 E N -1.670 118.566 120.200 0.060 0.000 2.070 263 E HA -0.467 3.896 4.350 0.023 0.000 0.197 263 E C 2.477 179.097 176.600 0.032 0.000 1.004 263 E CA 3.381 59.802 56.400 0.034 0.000 0.805 263 E CB -0.375 29.340 29.700 0.025 0.000 0.744 263 E HN -0.167 8.229 8.360 0.061 0.000 0.451 264 K N -2.415 118.006 120.400 0.034 0.000 2.148 264 K HA -0.107 4.399 4.320 0.006 -0.183 0.204 264 K C 1.773 178.380 176.600 0.011 0.000 1.050 264 K CA 2.575 58.867 56.287 0.009 0.000 0.942 264 K CB -0.467 32.023 32.500 -0.017 0.000 0.724 264 K HN -0.216 8.063 8.250 0.050 0.000 0.446 265 C N -2.034 117.289 119.300 0.037 0.000 2.450 265 C HA -0.077 4.396 4.460 0.022 0.000 0.279 265 C C 1.983 176.994 174.990 0.035 0.000 1.335 265 C CA 2.166 61.212 59.018 0.046 0.000 1.749 265 C CB -1.159 26.646 27.740 0.109 0.000 1.963 265 C HN -0.322 7.935 8.230 0.066 0.013 0.501 266 L N -1.119 120.123 121.223 0.032 0.000 2.027 266 L HA -0.271 4.080 4.340 0.019 0.000 0.206 266 L C 0.800 177.677 176.870 0.011 0.000 1.074 266 L CA 2.474 57.326 54.840 0.020 0.000 0.745 266 L CB 0.551 42.619 42.059 0.016 0.000 0.898 266 L HN -0.198 7.927 8.230 0.039 0.129 0.433 267 N N -4.780 113.926 118.700 0.009 0.000 2.450 267 N HA -0.067 4.675 4.740 0.004 0.000 0.317 267 N C -0.154 175.358 175.510 0.003 0.000 0.651 267 N CA 0.325 53.377 53.050 0.005 0.000 1.030 267 N CB 1.087 39.576 38.487 0.003 0.000 2.010 267 N HN -0.459 7.928 8.380 0.012 0.000 1.425 268 K N 0.000 120.402 120.400 0.003 0.000 0.000 268 K HA 0.000 4.320 4.320 0.000 0.000 0.000 268 K CA 0.000 56.288 56.287 0.001 0.000 0.000 268 K CB 0.000 32.502 32.500 0.003 0.000 0.000 268 K HN 0.000 8.253 8.250 0.005 0.000 0.000