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 1an4_1_B DATA FIRST_RESID 196 DATA SEQUENCE MDEKRRAQHN EVERRRRDKI NNWIVQLSKI IPDSSMESTK SGQSKGGILS DATA SEQUENCE KASDYIQELR QSNHR 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 196 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 196 M C 0.000 176.302 176.300 0.003 0.000 1.140 196 M CA 0.000 55.302 55.300 0.003 0.000 0.988 196 M CB 0.000 32.602 32.600 0.004 0.000 1.302 197 D N 0.676 121.078 120.400 0.004 0.000 2.892 197 D HA 0.160 4.800 4.640 0.000 0.000 0.291 197 D C -0.512 175.792 176.300 0.007 0.000 1.341 197 D CA -0.055 53.948 54.000 0.005 0.000 0.844 197 D CB 0.692 41.495 40.800 0.005 0.000 1.093 197 D HN 0.311 8.681 8.370 -0.000 0.000 0.480 198 E N 1.295 121.500 120.200 0.007 0.000 2.383 198 E HA 0.039 4.389 4.350 0.000 0.000 0.264 198 E C 0.706 177.313 176.600 0.011 0.000 1.050 198 E CA -0.124 56.281 56.400 0.009 0.000 0.896 198 E CB 0.815 30.519 29.700 0.007 0.000 0.982 198 E HN 0.171 8.531 8.360 -0.000 0.000 0.424 199 K N 1.232 121.641 120.400 0.014 0.000 3.070 199 K HA -0.292 4.028 4.320 0.000 0.000 0.291 199 K C 0.813 177.428 176.600 0.025 0.000 1.107 199 K CA 0.982 57.281 56.287 0.019 0.000 0.877 199 K CB -0.850 31.660 32.500 0.017 0.000 1.228 199 K HN 0.501 8.751 8.250 -0.000 0.000 0.432 200 R N 1.159 121.671 120.500 0.020 0.000 4.739 200 R HA -0.040 4.300 4.340 0.000 0.000 0.203 200 R C 1.217 177.533 176.300 0.027 0.000 2.125 200 R CA 0.840 56.951 56.100 0.018 0.000 1.743 200 R CB -0.239 30.065 30.300 0.007 0.000 1.271 200 R HN 0.500 8.770 8.270 -0.000 0.000 0.746 201 R N -3.164 117.367 120.500 0.053 0.000 1.667 201 R HA -0.002 4.338 4.340 0.000 0.000 0.031 201 R C 1.345 177.707 176.300 0.104 0.000 0.819 201 R CA 0.318 56.471 56.100 0.089 0.000 3.436 201 R CB -0.861 29.475 30.300 0.060 0.000 0.822 201 R HN 0.060 8.330 8.270 -0.000 0.000 0.571 202 A N 2.674 125.530 122.820 0.060 0.000 1.972 202 A HA -0.212 4.108 4.320 0.000 0.000 0.219 202 A C 2.297 179.906 177.584 0.041 0.000 1.169 202 A CA 1.848 53.910 52.037 0.040 0.000 0.635 202 A CB -0.495 18.520 19.000 0.026 0.000 0.810 202 A HN 0.628 8.778 8.150 -0.000 0.000 0.446 203 Q N -1.308 118.526 119.800 0.056 0.000 2.016 203 Q HA -0.257 4.084 4.340 0.000 0.000 0.200 203 Q C 1.986 178.032 176.000 0.076 0.000 0.978 203 Q CA 1.696 57.531 55.803 0.054 0.000 0.833 203 Q CB -0.805 27.967 28.738 0.056 0.000 0.895 203 Q HN 0.670 8.940 8.270 -0.000 0.000 0.427 204 H N 1.910 120.984 119.070 0.006 0.000 2.472 204 H HA -0.207 4.349 4.556 0.000 0.000 0.296 204 H C 1.913 177.246 175.328 0.009 0.000 1.120 204 H CA 1.903 57.955 56.048 0.008 0.000 1.250 204 H CB -0.345 29.421 29.762 0.007 0.000 1.366 204 H HN 0.554 8.834 8.280 -0.000 0.000 0.524 205 N N 1.007 119.663 118.700 -0.074 0.000 2.018 205 N HA -0.233 4.507 4.740 0.000 0.000 0.196 205 N C 1.994 177.439 175.510 -0.109 0.000 1.043 205 N CA 2.268 55.254 53.050 -0.107 0.000 0.856 205 N CB -0.441 38.026 38.487 -0.034 0.000 1.042 205 N HN 0.714 9.094 8.380 -0.000 0.000 0.423 206 E N 0.768 120.935 120.200 -0.054 0.000 2.006 206 E HA -0.073 4.277 4.350 0.000 0.000 0.192 206 E C 2.039 178.610 176.600 -0.049 0.000 0.993 206 E CA 1.656 58.033 56.400 -0.039 0.000 0.808 206 E CB -0.992 28.702 29.700 -0.011 0.000 0.764 206 E HN 0.081 8.441 8.360 -0.000 0.000 0.449 207 V N 1.226 121.125 119.914 -0.024 0.000 2.944 207 V HA -0.238 3.882 4.120 0.000 0.000 0.265 207 V C 2.329 178.399 176.094 -0.041 0.000 1.125 207 V CA 2.111 64.419 62.300 0.013 0.000 1.145 207 V CB -0.883 31.002 31.823 0.104 0.000 0.725 207 V HN 0.404 8.594 8.190 -0.000 0.000 0.510 208 E N 1.427 121.488 120.200 -0.232 0.000 2.122 208 E HA -0.165 4.185 4.350 0.000 0.000 0.190 208 E C 2.274 178.810 176.600 -0.106 0.000 0.977 208 E CA 1.090 57.313 56.400 -0.295 0.000 0.820 208 E CB -0.261 29.098 29.700 -0.568 0.000 0.770 208 E HN 0.710 9.070 8.360 -0.000 0.000 0.462 209 R N 0.973 121.422 120.500 -0.085 0.000 2.241 209 R HA -0.050 4.290 4.340 0.000 0.000 0.224 209 R C 2.401 178.696 176.300 -0.007 0.000 1.101 209 R CA 1.065 57.143 56.100 -0.037 0.000 0.995 209 R CB -0.706 29.573 30.300 -0.034 0.000 0.870 209 R HN 0.078 8.348 8.270 -0.000 0.000 0.463 210 R N 2.004 122.501 120.500 -0.005 0.000 2.132 210 R HA -0.184 4.156 4.340 0.000 0.000 0.233 210 R C 2.081 178.408 176.300 0.043 0.000 1.125 210 R CA 2.086 58.199 56.100 0.021 0.000 0.914 210 R CB -0.557 29.760 30.300 0.029 0.000 0.845 210 R HN 0.298 8.568 8.270 -0.000 0.000 0.431 211 R N 0.329 120.860 120.500 0.052 0.000 2.236 211 R HA -0.037 4.303 4.340 0.000 0.000 0.208 211 R C 2.016 178.375 176.300 0.098 0.000 1.036 211 R CA 0.731 56.880 56.100 0.083 0.000 1.001 211 R CB -0.249 30.099 30.300 0.080 0.000 0.896 211 R HN 0.171 8.441 8.270 -0.000 0.000 0.464 212 R N 1.287 121.820 120.500 0.055 0.000 2.097 212 R HA -0.104 4.236 4.340 0.000 0.000 0.236 212 R C 0.848 177.178 176.300 0.050 0.000 1.135 212 R CA 2.076 58.202 56.100 0.042 0.000 0.934 212 R CB -0.458 29.844 30.300 0.004 0.000 0.846 212 R HN 0.172 8.442 8.270 -0.000 0.000 0.431 213 D N -0.046 120.378 120.400 0.041 0.000 2.413 213 D HA 0.019 4.659 4.640 0.000 0.000 0.237 213 D C 0.820 177.176 176.300 0.093 0.000 1.171 213 D CA 0.328 54.348 54.000 0.034 0.000 0.839 213 D CB 0.300 41.108 40.800 0.013 0.000 0.950 213 D HN 0.198 8.568 8.370 -0.000 0.000 0.499 214 K N -0.116 120.387 120.400 0.170 0.000 2.214 214 K HA 0.146 4.466 4.320 0.000 0.000 0.201 214 K C 1.836 178.920 176.600 0.807 0.000 1.049 214 K CA 0.045 56.535 56.287 0.339 0.000 0.978 214 K CB 0.458 33.097 32.500 0.232 0.000 0.842 214 K HN 0.163 8.413 8.250 -0.000 0.000 0.474 215 I N 0.425 121.247 120.570 0.421 0.000 3.564 215 I HA -0.090 4.080 4.170 0.000 0.000 0.294 215 I C 0.954 176.832 176.117 -0.398 0.000 1.289 215 I CA 1.104 62.595 61.300 0.318 0.000 1.325 215 I CB 0.097 38.292 38.000 0.325 0.000 1.039 215 I HN 0.082 8.292 8.210 -0.000 0.000 0.474 216 N N -0.608 117.895 118.700 -0.329 0.000 2.211 216 N HA 0.053 4.793 4.740 0.000 0.000 0.216 216 N C 1.115 176.450 175.510 -0.293 0.000 1.240 216 N CA 0.141 52.993 53.050 -0.330 0.000 0.895 216 N CB 0.146 38.537 38.487 -0.160 0.000 1.102 216 N HN 0.243 8.623 8.380 -0.000 0.000 0.498 217 N N -0.776 117.797 118.700 -0.212 0.000 2.499 217 N HA 0.052 4.792 4.740 0.000 0.000 0.182 217 N C 1.170 176.655 175.510 -0.042 0.000 1.034 217 N CA 0.463 53.458 53.050 -0.092 0.000 0.882 217 N CB -0.042 38.443 38.487 -0.002 0.000 1.125 217 N HN 0.371 8.751 8.380 -0.000 0.000 0.436 218 W N 1.288 122.590 121.300 0.003 0.000 2.611 218 W HA 0.001 4.661 4.660 -0.000 0.000 0.251 218 W C 0.648 177.170 176.519 0.005 0.000 1.265 218 W CA 0.060 57.407 57.345 0.004 0.000 1.295 218 W CB -0.268 29.195 29.460 0.005 0.000 1.129 218 W HN 0.011 8.191 8.180 -0.000 0.000 0.630 219 I N 2.088 122.096 120.570 -0.937 0.000 2.235 219 I HA -0.218 3.952 4.170 0.000 0.000 0.241 219 I C 2.803 178.726 176.117 -0.323 0.000 1.085 219 I CA 1.878 62.629 61.300 -0.915 0.000 1.378 219 I CB -1.566 35.912 38.000 -0.870 0.000 1.076 219 I HN 0.036 8.246 8.210 -0.000 0.000 0.415 220 V N -1.111 118.681 119.914 -0.204 0.000 2.535 220 V HA -0.124 3.996 4.120 0.000 0.000 0.246 220 V C 2.371 178.444 176.094 -0.035 0.000 1.045 220 V CA 0.705 62.937 62.300 -0.112 0.000 1.058 220 V CB -0.986 30.788 31.823 -0.082 0.000 0.689 220 V HN 0.175 8.365 8.190 -0.000 0.000 0.461 221 Q N 0.907 120.698 119.800 -0.016 0.000 2.045 221 Q HA -0.244 4.096 4.340 0.000 0.000 0.215 221 Q C 2.028 178.065 176.000 0.062 0.000 1.026 221 Q CA 2.825 58.647 55.803 0.031 0.000 0.885 221 Q CB -1.098 27.672 28.738 0.054 0.000 0.984 221 Q HN 0.587 8.857 8.270 -0.000 0.000 0.414 222 L N -0.412 120.880 121.223 0.115 0.000 2.056 222 L HA -0.040 4.300 4.340 0.000 0.000 0.207 222 L C 1.380 178.314 176.870 0.106 0.000 1.078 222 L CA 1.421 56.347 54.840 0.143 0.000 0.749 222 L CB -1.055 41.163 42.059 0.264 0.000 0.901 222 L HN -0.011 8.219 8.230 -0.000 0.000 0.433 223 S N -0.052 115.694 115.700 0.076 0.000 3.305 223 S HA 0.016 4.486 4.470 0.000 0.000 0.248 223 S C 1.317 175.931 174.600 0.023 0.000 1.288 223 S CA 0.319 58.541 58.200 0.037 0.000 1.249 223 S CB -0.294 62.880 63.200 -0.043 0.000 1.116 223 S HN 0.359 8.669 8.310 -0.000 0.000 0.465 224 K N 0.241 120.666 120.400 0.041 0.000 2.726 224 K HA 0.210 4.530 4.320 0.000 0.000 0.189 224 K C 1.527 178.152 176.600 0.042 0.000 1.691 224 K CA 0.197 56.504 56.287 0.033 0.000 1.250 224 K CB 0.017 32.529 32.500 0.019 0.000 1.705 224 K HN 0.417 8.667 8.250 -0.000 0.000 0.606 225 I N 1.142 121.741 120.570 0.049 0.000 2.700 225 I HA -0.013 4.157 4.170 0.000 0.000 0.261 225 I C 0.138 176.286 176.117 0.052 0.000 1.219 225 I CA 0.413 61.740 61.300 0.044 0.000 1.463 225 I CB -0.330 37.696 38.000 0.043 0.000 1.092 225 I HN -0.092 8.118 8.210 -0.000 0.000 0.452 226 I N 0.146 120.763 120.570 0.079 0.000 2.499 226 I HA 0.535 4.705 4.170 0.000 0.000 0.296 226 I C -2.296 173.889 176.117 0.113 0.000 0.992 226 I CA -3.023 58.349 61.300 0.120 0.000 1.297 226 I CB -0.912 37.209 38.000 0.201 0.000 1.410 226 I HN -0.033 8.177 8.210 -0.000 0.000 0.507 227 P HA -0.239 4.181 4.420 -0.000 0.000 0.250 227 P C -0.878 176.460 177.300 0.063 0.000 1.063 227 P CA 0.484 63.636 63.100 0.086 0.000 0.754 227 P CB -0.006 31.822 31.700 0.214 0.000 0.628 228 D N 2.186 122.605 120.400 0.033 0.000 2.376 228 D HA 0.019 4.659 4.640 0.000 0.000 0.278 228 D C 1.537 177.855 176.300 0.029 0.000 1.384 228 D CA 0.589 54.603 54.000 0.024 0.000 1.033 228 D CB 0.285 41.092 40.800 0.011 0.000 1.102 228 D HN 0.361 8.731 8.370 -0.000 0.000 0.530 229 S N 1.260 116.978 115.700 0.029 0.000 2.215 229 S HA 0.179 4.649 4.470 0.000 0.000 0.153 229 S C 0.410 175.018 174.600 0.014 0.000 1.352 229 S CA -0.178 58.036 58.200 0.024 0.000 2.310 229 S CB 0.235 63.447 63.200 0.020 0.000 0.348 229 S HN 0.449 8.759 8.310 -0.000 0.000 0.354 230 S N -0.626 115.078 115.700 0.007 0.000 3.159 230 S HA -0.032 4.438 4.470 0.000 0.000 0.833 230 S C -0.375 174.224 174.600 -0.000 0.000 0.614 230 S CA -0.100 58.101 58.200 0.002 0.000 1.529 230 S CB -1.390 61.811 63.200 0.003 0.000 1.037 230 S HN 0.538 8.848 8.310 -0.000 0.000 0.862 231 M N 2.243 121.840 119.600 -0.005 0.000 2.576 231 M HA 0.315 4.795 4.480 0.000 0.000 0.322 231 M C 0.206 176.500 176.300 -0.009 0.000 1.184 231 M CA 0.043 55.339 55.300 -0.007 0.000 0.967 231 M CB -0.493 32.099 32.600 -0.013 0.000 1.372 231 M HN 0.758 9.048 8.290 -0.000 0.000 0.509 232 E N 1.024 121.220 120.200 -0.007 0.000 7.375 232 E HA -0.134 4.216 4.350 0.000 0.000 0.453 232 E C -0.267 176.327 176.600 -0.010 0.000 0.326 232 E CA 0.619 57.015 56.400 -0.007 0.000 0.628 232 E CB -0.357 29.340 29.700 -0.006 0.000 0.945 232 E HN 0.589 8.949 8.360 -0.000 0.000 0.319 233 S N 0.831 116.525 115.700 -0.010 0.000 2.715 233 S HA 0.947 5.417 4.470 0.000 0.000 0.307 233 S C 0.177 174.771 174.600 -0.010 0.000 1.119 233 S CA -0.185 58.008 58.200 -0.012 0.000 0.937 233 S CB 2.416 65.608 63.200 -0.014 0.000 1.150 233 S HN 0.796 9.106 8.310 -0.000 0.000 0.521 234 T N -1.936 112.611 114.554 -0.011 0.000 2.572 234 T HA 0.449 4.799 4.350 0.000 0.000 0.274 234 T C 0.375 175.069 174.700 -0.010 0.000 0.949 234 T CA -0.652 61.442 62.100 -0.009 0.000 1.126 234 T CB -0.104 68.759 68.868 -0.009 0.000 1.478 234 T HN 0.599 8.839 8.240 -0.000 0.000 0.492 235 K N 0.406 120.801 120.400 -0.009 0.000 2.589 235 K HA 0.242 4.562 4.320 0.000 0.000 0.195 235 K C 0.356 176.949 176.600 -0.011 0.000 1.042 235 K CA 0.804 57.086 56.287 -0.009 0.000 0.940 235 K CB -0.404 32.092 32.500 -0.008 0.000 0.776 235 K HN 0.410 8.660 8.250 -0.000 0.000 0.487 236 S N -2.499 113.193 115.700 -0.013 0.000 2.655 236 S HA 0.738 5.208 4.470 0.000 0.000 0.266 236 S C -1.235 173.355 174.600 -0.017 0.000 1.149 236 S CA -0.639 57.551 58.200 -0.016 0.000 0.818 236 S CB 1.874 65.065 63.200 -0.016 0.000 1.130 236 S HN 0.532 8.842 8.310 -0.000 0.000 0.476 237 G N 1.687 110.474 108.800 -0.021 0.000 2.299 237 G HA2 0.466 4.426 3.960 0.000 0.000 0.312 237 G HA3 0.466 4.426 3.960 0.000 0.000 0.312 237 G C -1.162 173.721 174.900 -0.028 0.000 1.654 237 G CA -0.643 44.444 45.100 -0.022 0.000 0.912 237 G HN 0.780 9.070 8.290 -0.000 0.000 0.667 238 Q N 0.479 120.262 119.800 -0.028 0.000 2.469 238 Q HA 0.607 4.947 4.340 0.000 0.000 0.279 238 Q C 0.075 176.051 176.000 -0.040 0.000 1.097 238 Q CA 0.572 56.354 55.803 -0.034 0.000 0.951 238 Q CB 1.038 29.759 28.738 -0.029 0.000 1.297 238 Q HN 1.194 9.464 8.270 -0.000 0.000 0.465 239 S N 0.709 116.377 115.700 -0.052 0.000 2.740 239 S HA 0.375 4.846 4.470 0.000 0.000 0.320 239 S C -1.490 173.056 174.600 -0.089 0.000 0.781 239 S CA -0.409 57.754 58.200 -0.061 0.000 0.746 239 S CB 0.100 63.266 63.200 -0.056 0.000 0.982 239 S HN 0.797 9.107 8.310 -0.000 0.000 0.525 240 K N 1.238 121.589 120.400 -0.080 0.000 3.537 240 K HA 0.481 4.801 4.320 0.000 0.000 0.472 240 K C 0.812 177.377 176.600 -0.059 0.000 0.784 240 K CA 0.007 56.235 56.287 -0.097 0.000 0.726 240 K CB -0.301 32.128 32.500 -0.117 0.000 1.445 240 K HN 1.339 9.589 8.250 -0.000 0.000 0.585 241 G N 0.183 108.955 108.800 -0.048 0.000 2.646 241 G HA2 -0.429 3.531 3.960 0.000 0.000 0.324 241 G HA3 -0.429 3.531 3.960 0.000 0.000 0.324 241 G C 1.084 175.968 174.900 -0.025 0.000 1.195 241 G CA 1.502 46.585 45.100 -0.028 0.000 0.976 241 G HN 1.081 9.371 8.290 -0.000 0.000 0.546 242 G N 0.442 109.227 108.800 -0.025 0.000 2.759 242 G HA2 -0.307 3.653 3.960 0.000 0.000 0.224 242 G HA3 -0.307 3.653 3.960 0.000 0.000 0.224 242 G C 1.870 176.752 174.900 -0.031 0.000 1.173 242 G CA 2.136 47.220 45.100 -0.027 0.000 0.770 242 G HN 1.278 9.568 8.290 -0.000 0.000 0.626 243 I N 0.138 120.696 120.570 -0.021 0.000 2.358 243 I HA -0.264 3.906 4.170 0.000 0.000 0.257 243 I C 2.406 178.518 176.117 -0.009 0.000 1.123 243 I CA 0.785 62.081 61.300 -0.008 0.000 1.393 243 I CB -0.114 37.881 38.000 -0.009 0.000 1.073 243 I HN 0.147 8.357 8.210 -0.000 0.000 0.437 244 L N -0.388 120.828 121.223 -0.012 0.000 2.056 244 L HA -0.087 4.253 4.340 0.000 0.000 0.202 244 L C 2.654 179.498 176.870 -0.044 0.000 1.086 244 L CA 1.875 56.714 54.840 -0.001 0.000 0.758 244 L CB -1.624 40.444 42.059 0.014 0.000 0.912 244 L HN 0.150 8.380 8.230 -0.000 0.000 0.446 245 S N -0.063 115.607 115.700 -0.051 0.000 2.413 245 S HA -0.219 4.251 4.470 0.000 0.000 0.237 245 S C 1.756 176.264 174.600 -0.153 0.000 1.044 245 S CA 1.311 59.465 58.200 -0.078 0.000 1.024 245 S CB -0.382 62.785 63.200 -0.055 0.000 0.829 245 S HN 0.334 8.644 8.310 -0.000 0.000 0.475 246 K N 1.311 121.592 120.400 -0.197 0.000 2.284 246 K HA 0.352 4.672 4.320 0.000 0.000 0.198 246 K C 1.528 177.668 176.600 -0.767 0.000 1.048 246 K CA 0.827 56.866 56.287 -0.415 0.000 0.987 246 K CB -0.338 32.031 32.500 -0.218 0.000 0.800 246 K HN 0.407 8.657 8.250 -0.000 0.000 0.486 247 A N 0.831 123.449 122.820 -0.336 0.000 2.411 247 A HA 0.166 4.486 4.320 0.000 0.000 0.251 247 A C 1.275 178.783 177.584 -0.126 0.000 1.317 247 A CA 0.170 52.108 52.037 -0.165 0.000 0.904 247 A CB -0.064 18.937 19.000 0.001 0.000 0.993 247 A HN 0.057 8.207 8.150 -0.000 0.000 0.504 248 S N -0.716 114.856 115.700 -0.213 0.000 2.524 248 S HA 0.041 4.511 4.470 0.000 0.000 0.222 248 S C 0.661 175.184 174.600 -0.129 0.000 1.040 248 S CA 0.384 58.512 58.200 -0.119 0.000 0.915 248 S CB 0.157 63.298 63.200 -0.098 0.000 0.831 248 S HN 0.625 8.935 8.310 -0.000 0.000 0.492 249 D N -0.126 120.110 120.400 -0.274 0.000 2.389 249 D HA 0.135 4.775 4.640 0.000 0.000 0.206 249 D C 0.688 177.057 176.300 0.116 0.000 1.055 249 D CA 0.447 54.363 54.000 -0.141 0.000 0.856 249 D CB 0.133 40.830 40.800 -0.172 0.000 0.957 249 D HN 0.306 8.676 8.370 -0.000 0.000 0.509 250 Y N 0.086 120.398 120.300 0.020 0.000 2.479 250 Y HA 0.232 4.782 4.550 0.000 0.000 0.283 250 Y C 2.040 177.954 175.900 0.023 0.000 1.109 250 Y CA -0.746 57.367 58.100 0.021 0.000 1.239 250 Y CB -0.499 37.973 38.460 0.021 0.000 1.108 250 Y HN -0.045 8.235 8.280 -0.000 0.000 0.548 251 I N 0.824 121.479 120.570 0.142 0.000 2.163 251 I HA -0.326 3.844 4.170 0.000 0.000 0.243 251 I C 2.180 178.340 176.117 0.072 0.000 1.085 251 I CA 1.792 63.140 61.300 0.079 0.000 1.347 251 I CB -0.535 37.483 38.000 0.030 0.000 1.044 251 I HN 0.350 8.560 8.210 -0.000 0.000 0.408 252 Q N -0.013 119.824 119.800 0.063 0.000 2.437 252 Q HA -0.185 4.155 4.340 0.000 0.000 0.210 252 Q C 1.395 177.443 176.000 0.081 0.000 0.972 252 Q CA 0.995 56.833 55.803 0.057 0.000 0.903 252 Q CB 0.351 29.111 28.738 0.037 0.000 0.967 252 Q HN 0.486 8.756 8.270 -0.000 0.000 0.486 253 E N -0.288 119.980 120.200 0.114 0.000 2.244 253 E HA -0.024 4.326 4.350 0.000 0.000 0.196 253 E C 0.977 177.636 176.600 0.098 0.000 0.939 253 E CA 0.229 56.693 56.400 0.105 0.000 0.884 253 E CB 0.101 29.871 29.700 0.116 0.000 0.850 253 E HN 0.173 8.533 8.360 -0.000 0.000 0.481 254 L N 1.290 122.570 121.223 0.096 0.000 2.872 254 L HA 0.276 4.616 4.340 0.000 0.000 0.245 254 L C 1.301 178.205 176.870 0.058 0.000 1.211 254 L CA 0.386 55.273 54.840 0.079 0.000 1.013 254 L CB 0.139 42.239 42.059 0.069 0.000 1.326 254 L HN -0.130 8.100 8.230 -0.000 0.000 0.525 255 R N -0.702 119.832 120.500 0.057 0.000 2.257 255 R HA 0.120 4.460 4.340 0.000 0.000 0.195 255 R C 1.530 177.852 176.300 0.036 0.000 0.921 255 R CA 0.655 56.777 56.100 0.037 0.000 1.069 255 R CB -0.088 30.234 30.300 0.036 0.000 1.115 255 R HN 0.580 8.850 8.270 -0.000 0.000 0.571 256 Q N 0.925 120.760 119.800 0.058 0.000 2.437 256 Q HA -0.037 4.304 4.340 0.000 0.000 0.210 256 Q C 0.709 176.764 176.000 0.092 0.000 0.972 256 Q CA 0.711 56.560 55.803 0.076 0.000 0.903 256 Q CB 0.140 28.934 28.738 0.093 0.000 0.967 256 Q HN 0.239 8.509 8.270 -0.000 0.000 0.486 257 S N 1.440 117.175 115.700 0.058 0.000 1.997 257 S HA -0.355 4.115 4.470 0.000 0.000 0.506 257 S C 1.293 175.760 174.600 -0.222 0.000 0.944 257 S CA 1.954 60.147 58.200 -0.013 0.000 3.123 257 S CB -1.011 62.167 63.200 -0.037 0.000 2.202 257 S HN 0.674 8.984 8.310 -0.000 0.000 0.542 258 N N 0.817 119.378 118.700 -0.232 0.000 2.251 258 N HA -0.208 4.532 4.740 0.000 0.000 0.196 258 N C -0.394 174.855 175.510 -0.436 0.000 0.993 258 N CA 1.750 54.608 53.050 -0.319 0.000 0.896 258 N CB -0.454 37.956 38.487 -0.129 0.000 0.994 258 N HN 0.642 9.022 8.380 -0.000 0.000 0.452 259 H N -1.887 117.188 119.070 0.008 0.000 3.753 259 H HA -0.039 4.517 4.556 0.000 0.000 0.366 259 H C 0.065 175.398 175.328 0.008 0.000 1.388 259 H CA -0.060 55.993 56.048 0.008 0.000 1.577 259 H CB -1.356 28.410 29.762 0.007 0.000 1.384 259 H HN 0.245 8.525 8.280 -0.000 0.000 0.485 260 R N 0.000 120.575 120.500 0.125 0.000 0.000 260 R HA 0.000 4.340 4.340 0.000 0.000 0.000 260 R CA 0.000 56.143 56.100 0.071 0.000 0.000 260 R CB 0.000 30.332 30.300 0.053 0.000 0.000 260 R HN 0.000 8.270 8.270 -0.000 0.000 0.000