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 2bbv_1_E DATA FIRST_RESID 364 DATA SEQUENCE ASMWERVKSI IKSSLA 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 364 A HA 0.000 nan 4.320 nan 0.000 0.244 364 A C 0.000 177.598 177.584 0.024 0.000 1.274 364 A CA 0.000 52.044 52.037 0.011 0.000 0.836 364 A CB 0.000 19.002 19.000 0.003 0.000 0.831 365 S N -1.421 114.300 115.700 0.034 0.000 2.627 365 S HA 0.574 5.044 4.470 -0.000 0.000 0.283 365 S C 0.544 175.186 174.600 0.070 0.000 1.127 365 S CA 0.296 58.532 58.200 0.061 0.000 0.863 365 S CB 1.628 64.880 63.200 0.087 0.000 1.121 365 S HN 1.190 nan 8.310 nan 0.000 0.479 366 M N 1.458 121.117 119.600 0.098 0.000 2.349 366 M HA 0.243 4.723 4.480 -0.000 0.000 0.266 366 M C 1.233 177.636 176.300 0.172 0.000 1.076 366 M CA 0.848 56.212 55.300 0.107 0.000 1.126 366 M CB -0.930 31.733 32.600 0.106 0.000 1.392 366 M HN 0.865 nan 8.290 nan 0.000 0.440 367 W N 0.295 121.595 121.300 -0.000 0.000 2.658 367 W HA -0.051 4.609 4.660 -0.000 0.000 0.263 367 W C 0.954 177.473 176.519 -0.000 0.000 1.274 367 W CA 0.568 57.913 57.345 -0.000 0.000 1.343 367 W CB 0.328 29.788 29.460 -0.000 0.000 1.106 367 W HN 0.085 nan 8.180 nan 0.000 0.615 368 E N 0.408 120.570 120.200 -0.063 0.000 2.371 368 E HA -0.075 4.275 4.350 -0.000 0.000 0.194 368 E C 1.985 178.492 176.600 -0.155 0.000 1.012 368 E CA 0.569 56.871 56.400 -0.163 0.000 0.860 368 E CB -0.196 29.478 29.700 -0.044 0.000 0.811 368 E HN 0.330 nan 8.360 nan 0.000 0.502 369 R N 0.084 120.525 120.500 -0.099 0.000 2.105 369 R HA 0.042 4.382 4.340 -0.000 0.000 0.214 369 R C 2.037 178.269 176.300 -0.112 0.000 1.091 369 R CA 0.555 56.608 56.100 -0.077 0.000 1.007 369 R CB 0.155 30.440 30.300 -0.024 0.000 0.912 369 R HN -0.026 nan 8.270 nan 0.000 0.450 370 V N 1.646 121.484 119.914 -0.127 0.000 2.307 370 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 370 V C 2.353 178.254 176.094 -0.321 0.000 1.045 370 V CA 1.768 63.981 62.300 -0.144 0.000 1.024 370 V CB -0.430 31.389 31.823 -0.007 0.000 0.651 370 V HN 0.329 nan 8.190 nan 0.000 0.449 371 K N 0.502 120.541 120.400 -0.603 0.000 2.113 371 K HA -0.218 4.102 4.320 -0.000 0.000 0.208 371 K C 2.379 178.780 176.600 -0.333 0.000 1.047 371 K CA 1.868 57.752 56.287 -0.673 0.000 0.928 371 K CB -0.198 31.810 32.500 -0.819 0.000 0.716 371 K HN 0.660 nan 8.250 nan 0.000 0.446 372 S N 0.494 116.047 115.700 -0.244 0.000 2.387 372 S HA -0.085 4.385 4.470 -0.000 0.000 0.226 372 S C 1.998 176.531 174.600 -0.111 0.000 1.026 372 S CA 0.817 58.929 58.200 -0.148 0.000 0.972 372 S CB -0.470 62.663 63.200 -0.113 0.000 0.814 372 S HN 0.258 nan 8.310 nan 0.000 0.477 373 I N 1.639 122.144 120.570 -0.107 0.000 2.163 373 I HA -0.160 4.010 4.170 -0.000 0.000 0.243 373 I C 2.506 178.583 176.117 -0.066 0.000 1.085 373 I CA 1.520 62.778 61.300 -0.070 0.000 1.347 373 I CB -0.597 37.370 38.000 -0.055 0.000 1.044 373 I HN 0.305 nan 8.210 nan 0.000 0.408 374 I N 0.729 121.246 120.570 -0.088 0.000 2.286 374 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 374 I C 2.516 178.596 176.117 -0.062 0.000 1.115 374 I CA 1.454 62.713 61.300 -0.069 0.000 1.392 374 I CB -0.317 37.631 38.000 -0.087 0.000 1.065 374 I HN 0.191 nan 8.210 nan 0.000 0.418 375 K N 0.005 120.356 120.400 -0.082 0.000 2.283 375 K HA -0.143 4.177 4.320 -0.000 0.000 0.202 375 K C 2.300 178.872 176.600 -0.047 0.000 1.048 375 K CA 1.218 57.467 56.287 -0.064 0.000 0.948 375 K CB -0.053 32.400 32.500 -0.078 0.000 0.742 375 K HN 0.229 nan 8.250 nan 0.000 0.458 376 S N 0.931 116.603 115.700 -0.047 0.000 2.335 376 S HA -0.109 4.361 4.470 -0.000 0.000 0.216 376 S C 1.612 176.197 174.600 -0.025 0.000 1.032 376 S CA 1.840 60.019 58.200 -0.034 0.000 1.000 376 S CB -0.125 63.055 63.200 -0.033 0.000 0.928 376 S HN 0.312 nan 8.310 nan 0.000 0.434 377 S N 0.665 116.351 115.700 -0.023 0.000 2.710 377 S HA 0.385 4.855 4.470 -0.000 0.000 0.224 377 S C 0.902 175.494 174.600 -0.013 0.000 0.948 377 S CA -0.214 57.977 58.200 -0.016 0.000 0.949 377 S CB 0.004 63.196 63.200 -0.012 0.000 0.778 377 S HN 0.500 nan 8.310 nan 0.000 0.498 378 L N 0.551 121.764 121.223 -0.017 0.000 2.906 378 L HA 0.551 4.891 4.340 -0.000 0.000 0.255 378 L C 0.575 177.437 176.870 -0.013 0.000 1.166 378 L CA -0.057 54.775 54.840 -0.013 0.000 0.977 378 L CB 0.492 42.541 42.059 -0.015 0.000 1.313 378 L HN 0.461 nan 8.230 nan 0.000 0.549 379 A N 0.000 122.811 122.820 -0.015 0.000 2.254 379 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 379 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 379 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 379 A HN 0.000 nan 8.150 nan 0.000 0.486