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 2k01_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 4.336 4.320 0.027 0.000 0.191 201 K C 0.000 176.615 176.600 0.026 0.000 0.988 201 K CA 0.000 56.303 56.287 0.026 0.000 0.838 201 K CB 0.000 32.513 32.500 0.022 0.000 1.064 202 P HA 0.108 4.543 4.420 0.024 0.000 0.275 202 P C -0.981 176.331 177.300 0.019 0.000 1.276 202 P CA -0.555 62.559 63.100 0.023 0.000 0.782 202 P CB 0.175 31.889 31.700 0.023 0.000 0.851 203 V N 1.715 121.640 119.914 0.019 0.000 2.649 203 V HA 0.193 4.324 4.120 0.017 0.000 0.292 203 V C -0.346 175.758 176.094 0.015 0.000 1.055 203 V CA -0.797 61.514 62.300 0.017 0.000 1.023 203 V CB 0.834 32.668 31.823 0.019 0.000 0.992 203 V HN -0.055 8.147 8.190 0.020 0.000 0.480 204 S N 5.818 121.527 115.700 0.015 0.000 2.400 204 S HA 0.091 4.569 4.470 0.013 0.000 0.295 204 S C -0.116 174.494 174.600 0.017 0.000 1.113 204 S CA -0.118 58.091 58.200 0.015 0.000 1.064 204 S CB -0.094 63.114 63.200 0.014 0.000 0.990 204 S HN -0.047 8.272 8.310 0.015 0.000 0.502 205 L N 4.064 125.297 121.223 0.017 0.000 2.303 205 L HA 0.356 4.712 4.340 0.027 0.000 0.256 205 L C -1.744 175.142 176.870 0.028 0.000 1.034 205 L CA -0.712 54.142 54.840 0.022 0.000 0.832 205 L CB 3.613 45.682 42.059 0.016 0.000 1.403 205 L HN -0.240 7.998 8.230 0.014 0.000 0.419 206 S N -3.143 112.586 115.700 0.047 0.000 2.543 206 S HA 0.384 4.885 4.470 0.051 0.000 0.273 206 S C -0.496 174.192 174.600 0.147 0.000 1.152 206 S CA -0.491 57.751 58.200 0.070 0.000 0.910 206 S CB 1.906 65.144 63.200 0.062 0.000 1.105 206 S HN 0.012 8.355 8.310 0.055 0.000 0.465 207 Y N 3.460 123.752 120.300 -0.015 0.000 2.740 207 Y HA -0.534 4.265 4.550 -0.019 -0.260 0.482 207 Y C -1.713 174.175 175.900 -0.019 0.000 1.156 207 Y CA 3.146 61.236 58.100 -0.017 0.000 2.839 207 Y CB -0.601 37.851 38.460 -0.013 0.000 0.979 207 Y HN 0.620 8.971 8.280 0.118 0.000 0.561 208 R N 2.176 122.657 120.500 -0.031 0.000 2.316 208 R HA 0.056 4.266 4.340 -0.217 0.000 0.314 208 R C -1.033 175.225 176.300 -0.069 0.000 1.069 208 R CA -0.100 55.942 56.100 -0.097 0.000 0.959 208 R CB 0.204 30.502 30.300 -0.004 0.000 0.987 208 R HN -0.319 7.974 8.270 0.144 0.063 0.446 209 c N 6.459 124.998 118.600 -0.103 0.000 2.341 209 c HA 0.454 4.995 4.570 -0.048 0.000 0.338 209 c C -0.807 173.256 174.090 -0.045 0.000 1.257 209 c CA -2.514 53.773 56.329 -0.071 0.000 1.883 209 c CB -0.506 41.946 42.510 -0.097 0.000 2.334 209 c HN 0.527 8.672 8.230 -0.143 0.000 0.524 210 P HA -0.174 4.250 4.420 0.008 0.000 0.216 210 P C -0.935 176.372 177.300 0.012 0.000 1.153 210 P CA 1.480 64.581 63.100 0.001 0.000 0.858 210 P CB 0.294 31.997 31.700 0.006 0.000 0.789 211 c N -1.813 116.788 118.600 0.001 0.000 2.206 211 c HA 0.184 4.793 4.570 0.064 0.000 0.324 211 c C 0.012 174.097 174.090 -0.009 0.000 1.120 211 c CA -0.641 55.705 56.329 0.028 0.000 1.546 211 c CB -2.097 40.436 42.510 0.038 0.000 2.023 211 c HN -0.129 8.445 8.230 -0.017 -0.354 0.448 212 R N 3.037 123.515 120.500 -0.037 0.000 2.254 212 R HA 0.106 4.337 4.340 -0.181 0.000 0.193 212 R C -0.252 175.839 176.300 -0.349 0.000 0.929 212 R CA 0.702 56.673 56.100 -0.215 0.000 1.038 212 R CB 0.811 30.934 30.300 -0.295 0.000 1.009 212 R HN 0.479 8.763 8.270 0.023 0.000 0.512 213 F N -1.135 118.862 119.950 0.080 0.000 2.495 213 F HA 0.151 4.740 4.527 0.103 0.000 0.327 213 F C -1.380 174.500 175.800 0.134 0.000 1.103 213 F CA -1.652 56.395 58.000 0.077 0.000 0.949 213 F CB 2.334 41.336 39.000 0.003 0.000 1.142 213 F HN -0.779 7.623 8.300 0.170 0.000 0.457 214 F N 0.574 120.618 119.950 0.157 0.000 2.588 214 F HA 0.540 5.218 4.527 0.058 -0.116 0.314 214 F C -1.446 174.388 175.800 0.056 0.000 1.069 214 F CA -2.663 55.378 58.000 0.067 0.000 0.931 214 F CB 3.283 42.290 39.000 0.012 0.000 1.260 214 F HN 0.087 8.450 8.300 0.106 0.000 0.465 215 E N 1.058 121.283 120.200 0.040 0.000 2.344 215 E HA 0.063 4.312 4.350 -0.167 0.000 0.270 215 E C -0.359 176.198 176.600 -0.071 0.000 1.021 215 E CA -0.243 56.101 56.400 -0.093 0.000 0.887 215 E CB 1.255 30.913 29.700 -0.070 0.000 0.997 215 E HN 0.506 8.858 8.360 0.180 0.116 0.429 216 S N 7.252 122.848 115.700 -0.175 0.000 2.512 216 S HA 0.115 4.677 4.470 0.154 0.000 0.216 216 S C -0.075 174.599 174.600 0.124 0.000 1.006 216 S CA 1.109 59.286 58.200 -0.038 0.000 0.915 216 S CB 0.559 63.643 63.200 -0.194 0.000 0.824 216 S HN 0.391 8.600 8.310 -0.168 0.000 0.497 217 H N -0.147 118.954 119.070 0.051 0.000 2.507 217 H HA 0.178 4.781 4.556 0.079 0.000 0.294 217 H C -0.821 174.557 175.328 0.083 0.000 1.064 217 H CA -1.457 54.627 56.048 0.060 0.000 1.138 217 H CB -0.060 29.712 29.762 0.016 0.000 1.515 217 H HN -0.161 8.581 8.280 -0.145 -0.549 0.547 218 V N 1.142 121.084 119.914 0.047 0.000 2.585 218 V HA -0.158 3.940 4.120 -0.036 0.000 0.296 218 V C -1.235 174.938 176.094 0.131 0.000 1.035 218 V CA 0.617 62.971 62.300 0.092 0.000 1.084 218 V CB 0.750 32.704 31.823 0.217 0.000 0.953 218 V HN -0.578 7.550 8.190 0.075 0.107 0.483 219 A N 5.962 128.731 122.820 -0.084 0.000 2.365 219 A HA 0.417 4.454 4.320 -0.472 0.000 0.318 219 A C -0.851 176.309 177.584 -0.707 0.000 1.091 219 A CA -1.620 50.196 52.037 -0.368 0.000 0.763 219 A CB 2.290 21.169 19.000 -0.202 0.000 1.248 219 A HN 0.042 8.150 8.150 -0.070 0.000 0.442 220 R N 3.276 122.989 120.500 -1.312 0.000 2.120 220 R HA -0.281 3.045 4.340 -1.690 0.000 0.234 220 R C 0.368 176.383 176.300 -0.475 0.000 1.123 220 R CA 2.634 57.966 56.100 -1.280 0.000 0.975 220 R CB -0.114 29.523 30.300 -1.104 0.000 0.866 220 R HN 0.670 8.102 8.270 -1.396 0.000 0.446 221 A N -4.921 117.697 122.820 -0.336 0.000 2.168 221 A HA -0.113 4.136 4.320 -0.118 0.000 0.215 221 A C -0.199 177.309 177.584 -0.126 0.000 1.152 221 A CA 1.807 53.744 52.037 -0.166 0.000 0.716 221 A CB -0.121 18.804 19.000 -0.126 0.000 0.794 221 A HN 0.079 7.976 8.150 -0.391 0.018 0.465 222 N N -2.937 115.667 118.700 -0.161 0.000 2.414 222 N HA 0.122 4.820 4.740 -0.069 0.000 0.177 222 N C -0.586 174.871 175.510 -0.089 0.000 1.062 222 N CA 0.430 53.420 53.050 -0.100 0.000 0.890 222 N CB 1.500 39.937 38.487 -0.083 0.000 1.070 222 N HN -0.391 7.648 8.380 -0.246 0.193 0.454 223 V N 1.170 121.010 119.914 -0.123 0.000 2.572 223 V HA -0.243 3.972 4.120 -0.070 -0.137 0.291 223 V C 0.073 176.151 176.094 -0.026 0.000 1.039 223 V CA 1.496 63.753 62.300 -0.072 0.000 1.055 223 V CB -0.672 31.134 31.823 -0.028 0.000 0.969 223 V HN -0.403 7.566 8.190 -0.212 0.094 0.482 224 K N 5.914 126.290 120.400 -0.040 0.000 2.166 224 K HA -0.139 4.217 4.320 0.060 0.000 0.201 224 K C -0.164 176.522 176.600 0.145 0.000 1.052 224 K CA 1.553 57.857 56.287 0.028 0.000 0.969 224 K CB 1.175 33.666 32.500 -0.015 0.000 0.761 224 K HN 0.785 8.866 8.250 -0.101 0.108 0.459 225 H N -7.128 111.986 119.070 0.073 0.000 3.003 225 H HA 0.195 4.848 4.556 0.162 0.000 0.327 225 H C -3.024 172.330 175.328 0.043 0.000 1.353 225 H CA -1.074 55.031 56.048 0.095 0.000 1.142 225 H CB 1.080 30.895 29.762 0.088 0.000 1.864 225 H HN -0.730 7.432 8.280 -0.198 0.000 0.529 226 L N -0.365 120.993 121.223 0.226 0.000 2.330 226 L HA 1.009 5.602 4.340 0.028 -0.235 0.271 226 L C -0.553 176.424 176.870 0.179 0.000 1.013 226 L CA -1.680 53.217 54.840 0.095 0.000 0.816 226 L CB 2.718 44.754 42.059 -0.038 0.000 1.287 226 L HN 0.209 8.624 8.230 0.309 0.000 0.435 227 K N 2.437 122.903 120.400 0.110 0.000 2.507 227 K HA 0.284 4.664 4.320 0.100 0.000 0.252 227 K C -1.900 174.722 176.600 0.037 0.000 0.943 227 K CA -0.945 55.400 56.287 0.098 0.000 0.808 227 K CB 2.810 35.387 32.500 0.128 0.000 1.142 227 K HN 0.629 8.812 8.250 0.053 0.099 0.426 228 I N 6.252 126.837 120.570 0.025 0.000 2.312 228 I HA 0.535 4.934 4.170 -0.014 -0.237 0.290 228 I C -0.101 176.018 176.117 0.003 0.000 1.008 228 I CA -2.484 58.816 61.300 0.001 0.000 1.226 228 I CB -0.576 37.423 38.000 -0.002 0.000 1.371 228 I HN 0.341 8.572 8.210 0.036 0.000 0.468 229 L N 7.689 128.910 121.223 -0.002 0.000 2.397 229 L HA 0.031 4.375 4.340 0.007 0.000 0.271 229 L C -0.089 176.778 176.870 -0.004 0.000 1.148 229 L CA -0.547 54.294 54.840 0.001 0.000 0.825 229 L CB 0.540 42.600 42.059 0.002 0.000 1.117 229 L HN 0.690 8.806 8.230 -0.010 0.108 0.456 230 N N 1.393 120.094 118.700 0.000 0.000 2.415 230 N HA -0.010 4.728 4.740 -0.004 0.000 0.246 230 N C -0.561 174.950 175.510 0.001 0.000 1.078 230 N CA -0.089 52.960 53.050 -0.001 0.000 0.942 230 N CB 0.308 38.796 38.487 0.002 0.000 1.140 230 N HN 0.160 8.543 8.380 0.004 0.000 0.501 231 T N 3.423 117.975 114.554 -0.003 0.000 2.809 231 T HA 0.520 4.875 4.350 0.007 0.000 0.284 231 T C -0.278 174.424 174.700 0.005 0.000 0.992 231 T CA -3.551 58.550 62.100 0.002 0.000 0.957 231 T CB 0.874 69.739 68.868 -0.005 0.000 0.942 231 T HN -0.334 7.902 8.240 -0.007 0.000 0.439 232 P HA 0.143 4.567 4.420 0.008 0.000 0.241 232 P C -1.056 176.259 177.300 0.024 0.000 1.191 232 P CA 1.106 64.215 63.100 0.014 0.000 0.771 232 P CB 0.363 32.071 31.700 0.014 0.000 0.929 233 N N -2.118 116.605 118.700 0.037 0.000 2.240 233 N HA 0.072 4.848 4.740 0.061 0.000 0.240 233 N C -1.918 173.618 175.510 0.044 0.000 1.277 233 N CA -0.358 52.734 53.050 0.069 0.000 0.873 233 N CB 1.126 39.691 38.487 0.131 0.000 1.222 233 N HN 0.096 8.415 8.380 0.031 0.079 0.507 234 c N -1.608 116.996 118.600 0.006 0.000 2.609 234 c HA 0.315 4.862 4.570 -0.038 0.000 0.313 234 c C -1.805 172.266 174.090 -0.032 0.000 1.175 234 c CA -0.828 55.485 56.329 -0.028 0.000 1.434 234 c CB 2.677 45.163 42.510 -0.041 0.000 2.005 234 c HN -0.917 7.317 8.230 0.007 0.000 0.471 235 A N 4.801 127.593 122.820 -0.047 0.000 2.923 235 A HA 0.060 4.358 4.320 -0.037 0.000 0.306 235 A C -1.152 176.393 177.584 -0.065 0.000 1.542 235 A CA -0.791 51.216 52.037 -0.049 0.000 1.225 235 A CB -1.001 17.969 19.000 -0.050 0.000 1.147 235 A HN 0.473 8.589 8.150 -0.056 0.000 0.542 236 C N 1.948 121.215 119.300 -0.056 0.000 1.042 236 C HA -0.327 4.104 4.460 -0.049 0.000 0.168 236 C C -1.683 173.260 174.990 -0.078 0.000 0.436 236 C CA 0.224 59.204 59.018 -0.064 0.000 2.417 236 C CB -0.807 26.888 27.740 -0.075 0.000 2.598 236 C HN 0.019 8.183 8.230 -0.042 0.041 0.793 237 Q N 6.492 126.256 119.800 -0.061 0.000 2.333 237 Q HA 0.326 4.619 4.340 -0.078 0.000 0.268 237 Q C -1.177 174.791 176.000 -0.053 0.000 1.007 237 Q CA -1.301 54.467 55.803 -0.059 0.000 0.810 237 Q CB 1.979 30.696 28.738 -0.035 0.000 1.264 237 Q HN 0.216 8.458 8.270 -0.046 0.000 0.452 238 I N 4.915 125.442 120.570 -0.072 0.000 2.433 238 I HA 0.643 4.986 4.170 -0.049 -0.203 0.292 238 I C -1.498 174.594 176.117 -0.042 0.000 1.001 238 I CA -1.148 60.110 61.300 -0.071 0.000 1.119 238 I CB 2.582 40.501 38.000 -0.135 0.000 1.289 238 I HN 0.055 8.212 8.210 -0.089 0.000 0.438 239 V N 7.078 126.981 119.914 -0.018 0.000 2.459 239 V HA 0.421 4.646 4.120 0.000 -0.104 0.295 239 V C -1.942 174.142 176.094 -0.016 0.000 1.029 239 V CA -1.761 60.537 62.300 -0.003 0.000 0.874 239 V CB 3.346 35.180 31.823 0.018 0.000 0.985 239 V HN 1.004 9.063 8.190 -0.009 0.126 0.438 240 A N 7.031 129.837 122.820 -0.023 0.000 2.303 240 A HA 0.664 5.103 4.320 -0.053 -0.151 0.320 240 A C -2.277 175.250 177.584 -0.095 0.000 1.192 240 A CA -2.023 49.990 52.037 -0.040 0.000 0.821 240 A CB 3.118 22.137 19.000 0.032 0.000 1.188 240 A HN 1.083 9.228 8.150 -0.009 0.000 0.492 241 R N 5.458 125.831 120.500 -0.213 0.000 2.295 241 R HA 0.561 4.955 4.340 -0.132 -0.133 0.324 241 R C -1.697 174.500 176.300 -0.171 0.000 0.968 241 R CA -2.323 53.643 56.100 -0.222 0.000 0.837 241 R CB 1.983 32.067 30.300 -0.360 0.000 1.133 241 R HN -0.030 8.063 8.270 -0.295 0.000 0.450 242 L N 6.245 127.408 121.223 -0.099 0.000 2.399 242 L HA 0.517 4.981 4.340 -0.074 -0.168 0.265 242 L C -0.331 176.507 176.870 -0.052 0.000 1.089 242 L CA -0.932 53.866 54.840 -0.070 0.000 0.802 242 L CB 1.328 43.356 42.059 -0.053 0.000 1.180 242 L HN 0.297 8.477 8.230 -0.083 0.000 0.454 243 K N -1.302 119.075 120.400 -0.038 0.000 2.355 243 K HA -0.223 4.086 4.320 -0.018 0.000 0.270 243 K C 0.364 176.956 176.600 -0.013 0.000 1.003 243 K CA 0.550 56.825 56.287 -0.021 0.000 0.957 243 K CB 0.629 33.119 32.500 -0.016 0.000 0.939 243 K HN 0.283 8.647 8.250 -0.042 -0.140 0.482 244 N N 3.447 122.144 118.700 -0.005 0.000 3.347 244 N HA -0.531 4.211 4.740 0.004 0.000 0.188 244 N C 0.475 175.985 175.510 -0.001 0.000 0.246 244 N CA 2.829 55.879 53.050 -0.000 0.000 2.183 244 N CB -1.367 37.120 38.487 0.000 0.000 1.294 244 N HN 0.511 8.890 8.380 -0.002 0.000 0.397 245 N N 2.053 120.752 118.700 -0.002 0.000 2.373 245 N HA 0.057 4.798 4.740 0.000 0.000 0.181 245 N C 0.264 175.773 175.510 -0.002 0.000 1.082 245 N CA 0.369 53.419 53.050 -0.000 0.000 0.885 245 N CB 0.821 39.309 38.487 0.001 0.000 0.977 245 N HN -0.045 8.333 8.380 -0.003 0.000 0.462 246 N N 1.262 119.959 118.700 -0.005 0.000 2.408 246 N HA 0.173 4.912 4.740 -0.001 0.000 0.260 246 N C -1.334 174.167 175.510 -0.015 0.000 1.242 246 N CA 0.251 53.296 53.050 -0.008 0.000 0.959 246 N CB 1.164 39.643 38.487 -0.013 0.000 1.201 246 N HN -0.456 7.872 8.380 -0.007 0.047 0.511 247 R N -1.325 119.164 120.500 -0.018 0.000 3.067 247 R HA 0.143 4.474 4.340 -0.016 0.000 0.222 247 R C -1.419 174.860 176.300 -0.034 0.000 1.551 247 R CA -0.816 55.272 56.100 -0.019 0.000 1.034 247 R CB 1.410 31.704 30.300 -0.011 0.000 1.889 247 R HN 0.111 8.370 8.270 -0.018 0.000 0.526 248 Q N 0.995 120.778 119.800 -0.027 0.000 2.293 248 Q HA 0.391 4.822 4.340 -0.059 -0.126 0.261 248 Q C -0.796 175.192 176.000 -0.020 0.000 0.960 248 Q CA -0.620 55.162 55.803 -0.034 0.000 0.882 248 Q CB 1.746 30.472 28.738 -0.020 0.000 1.275 248 Q HN 0.077 8.337 8.270 -0.015 0.000 0.445 249 V N -0.273 119.627 119.914 -0.022 0.000 3.078 249 V HA 0.325 4.446 4.120 0.002 0.000 0.311 249 V C -2.541 173.561 176.094 0.012 0.000 1.138 249 V CA -2.433 59.863 62.300 -0.007 0.000 1.007 249 V CB 4.124 35.930 31.823 -0.028 0.000 1.045 249 V HN 0.813 8.983 8.190 -0.034 0.000 0.432 250 c N 2.908 121.532 118.600 0.040 0.000 2.341 250 c HA 0.456 5.136 4.570 0.032 -0.090 0.338 250 c C -0.516 173.643 174.090 0.115 0.000 1.257 250 c CA -2.345 54.019 56.329 0.058 0.000 1.883 250 c CB -0.305 42.244 42.510 0.065 0.000 2.334 250 c HN 0.538 8.795 8.230 0.046 0.000 0.524 251 I N 0.109 120.733 120.570 0.089 0.000 3.436 251 I HA 0.695 5.089 4.170 0.374 0.000 0.300 251 I C -2.341 173.748 176.117 -0.047 0.000 1.131 251 I CA -2.345 59.046 61.300 0.151 0.000 1.001 251 I CB 3.192 41.239 38.000 0.080 0.000 1.305 251 I HN 1.024 9.134 8.210 0.026 0.115 0.494 252 D N -1.510 118.710 120.400 -0.300 0.000 2.362 252 D HA 0.541 4.927 4.640 -0.423 0.000 0.247 252 D C -0.984 175.055 176.300 -0.434 0.000 1.050 252 D CA -3.510 50.129 54.000 -0.602 0.000 0.839 252 D CB 2.915 42.856 40.800 -1.430 0.000 1.283 252 D HN 0.335 8.615 8.370 -0.149 0.000 0.477 253 P HA -0.112 4.134 4.420 -0.291 0.000 0.226 253 P C -0.145 176.997 177.300 -0.264 0.000 1.146 253 P CA 1.067 64.001 63.100 -0.275 0.000 0.773 253 P CB -0.024 31.556 31.700 -0.200 0.000 0.772 254 K N -3.964 116.260 120.400 -0.294 0.000 2.365 254 K HA -0.131 4.088 4.320 -0.168 0.000 0.199 254 K C 0.741 177.230 176.600 -0.186 0.000 1.045 254 K CA -0.467 55.690 56.287 -0.217 0.000 0.962 254 K CB -0.361 32.012 32.500 -0.212 0.000 0.759 254 K HN -0.077 8.255 8.250 -0.378 -0.309 0.469 255 L N 0.414 121.488 121.223 -0.248 0.000 2.513 255 L HA -0.122 4.158 4.340 -0.099 0.000 0.272 255 L C 1.307 178.037 176.870 -0.234 0.000 1.187 255 L CA 0.312 55.016 54.840 -0.227 0.000 0.895 255 L CB -0.057 41.786 42.059 -0.359 0.000 1.147 255 L HN -0.569 7.413 8.230 -0.318 0.057 0.483 256 K N 3.667 124.020 120.400 -0.079 0.000 2.063 256 K HA -0.348 3.951 4.320 -0.035 0.000 0.208 256 K C 1.196 177.817 176.600 0.034 0.000 1.048 256 K CA 3.039 59.321 56.287 -0.007 0.000 0.928 256 K CB -0.029 32.508 32.500 0.061 0.000 0.713 256 K HN 0.405 8.647 8.250 -0.014 0.000 0.442 257 W N -4.764 116.558 121.300 0.035 0.000 2.467 257 W HA -0.035 4.852 4.660 0.067 -0.187 0.275 257 W C 1.190 177.756 176.519 0.079 0.000 1.239 257 W CA 0.909 58.289 57.345 0.059 0.000 1.266 257 W CB -1.229 28.266 29.460 0.058 0.000 1.112 257 W HN -0.229 8.057 8.180 0.177 0.000 0.576 258 I N 2.104 122.179 120.570 -0.825 0.000 2.163 258 I HA -0.540 2.988 4.170 -1.070 0.000 0.243 258 I C 2.078 178.049 176.117 -0.243 0.000 1.085 258 I CA 2.958 63.771 61.300 -0.812 0.000 1.347 258 I CB -0.986 36.505 38.000 -0.847 0.000 1.044 258 I HN -0.956 6.532 8.210 -1.026 0.107 0.408 259 Q N -1.783 117.916 119.800 -0.168 0.000 2.167 259 Q HA -0.339 3.958 4.340 -0.072 0.000 0.202 259 Q C 2.842 178.855 176.000 0.022 0.000 0.970 259 Q CA 3.492 59.257 55.803 -0.064 0.000 0.855 259 Q CB -0.327 28.373 28.738 -0.064 0.000 0.911 259 Q HN -0.266 7.873 8.270 -0.219 0.000 0.438 260 E N -0.087 120.161 120.200 0.079 0.000 2.152 260 E HA -0.201 4.383 4.350 0.077 -0.188 0.192 260 E C 2.234 178.932 176.600 0.164 0.000 0.983 260 E CA 2.056 58.529 56.400 0.123 0.000 0.818 260 E CB -0.207 29.592 29.700 0.166 0.000 0.758 260 E HN -0.601 7.683 8.360 0.073 0.120 0.467 261 Y N 0.263 120.616 120.300 0.088 0.000 2.145 261 Y HA -0.358 4.283 4.550 0.152 0.000 0.286 261 Y C 2.199 178.128 175.900 0.049 0.000 1.145 261 Y CA 3.794 61.963 58.100 0.114 0.000 1.148 261 Y CB 0.305 38.851 38.460 0.142 0.000 0.981 261 Y HN -0.285 8.049 8.280 0.306 0.130 0.507 262 L N -5.475 115.852 121.223 0.172 0.000 2.217 262 L HA 0.110 4.502 4.340 0.086 0.000 0.211 262 L C 2.310 179.200 176.870 0.034 0.000 1.107 262 L CA 2.113 57.002 54.840 0.081 0.000 0.783 262 L CB -0.621 41.468 42.059 0.050 0.000 0.919 262 L HN -0.453 7.878 8.230 0.167 0.000 0.442 263 E N 1.064 121.284 120.200 0.034 0.000 2.204 263 E HA -0.308 4.049 4.350 0.010 0.000 0.195 263 E C 1.387 177.988 176.600 0.002 0.000 0.990 263 E CA 2.513 58.923 56.400 0.017 0.000 0.821 263 E CB -0.517 29.197 29.700 0.023 0.000 0.750 263 E HN -0.028 8.170 8.360 0.052 0.193 0.477 264 K N -3.403 116.990 120.400 -0.012 0.000 2.365 264 K HA -0.085 4.217 4.320 -0.030 0.000 0.199 264 K C 0.611 177.189 176.600 -0.037 0.000 1.045 264 K CA 0.859 57.121 56.287 -0.042 0.000 0.962 264 K CB -0.563 31.874 32.500 -0.104 0.000 0.759 264 K HN -0.302 7.807 8.250 -0.004 0.138 0.469 265 C N -3.571 115.716 119.300 -0.021 0.000 2.590 265 C HA 0.095 4.544 4.460 -0.018 0.000 0.272 265 C C 0.257 175.243 174.990 -0.006 0.000 1.338 265 C CA 0.072 59.083 59.018 -0.012 0.000 1.746 265 C CB 0.610 28.352 27.740 0.003 0.000 2.020 265 C HN -0.308 7.721 8.230 -0.010 0.195 0.531 266 L N 0.883 122.104 121.223 -0.004 0.000 2.385 266 L HA -0.153 4.185 4.340 -0.002 0.000 0.281 266 L C -0.823 176.045 176.870 -0.004 0.000 1.106 266 L CA 0.637 55.475 54.840 -0.003 0.000 0.856 266 L CB -0.462 41.596 42.059 -0.001 0.000 1.186 266 L HN -0.552 7.511 8.230 -0.003 0.165 0.453 267 N N 1.099 119.797 118.700 -0.004 0.000 2.607 267 N HA -0.356 4.381 4.740 -0.004 0.000 0.285 267 N C -1.185 174.322 175.510 -0.006 0.000 1.151 267 N CA 1.328 54.375 53.050 -0.004 0.000 0.749 267 N CB -1.612 36.873 38.487 -0.003 0.000 0.923 267 N HN 0.238 8.616 8.380 -0.004 0.000 0.552 268 K N 0.000 120.395 120.400 -0.008 0.000 0.000 268 K HA 0.000 4.315 4.320 -0.008 0.000 0.000 268 K CA 0.000 56.281 56.287 -0.010 0.000 0.000 268 K CB 0.000 32.491 32.500 -0.014 0.000 0.000 268 K HN 0.000 8.245 8.250 -0.008 0.000 0.000