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 2vdo_1_C DATA FIRST_RESID 400 DATA SEQUENCE HHLGGAKQAG DV 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 400 H HA 0.000 nan 4.556 nan 0.000 0.296 400 H C 0.000 175.170 175.328 -0.264 0.000 0.993 400 H CA 0.000 55.851 56.048 -0.328 0.000 1.023 400 H CB 0.000 29.676 29.762 -0.143 0.000 1.292 401 H N -0.807 118.216 119.070 -0.079 0.000 1.719 401 H HA 0.235 4.791 4.556 0.000 0.000 0.154 401 H C 0.589 175.895 175.328 -0.037 0.000 1.014 401 H CA 0.201 56.220 56.048 -0.048 0.000 1.028 401 H CB 0.898 30.609 29.762 -0.085 0.000 0.866 401 H HN 0.166 nan 8.280 nan 0.000 0.314 402 L N 0.933 122.207 121.223 0.085 0.000 4.478 402 L HA 0.384 4.724 4.340 -0.000 0.000 0.444 402 L C 0.555 177.439 176.870 0.023 0.000 1.013 402 L CA 0.939 55.812 54.840 0.056 0.000 1.688 402 L CB 1.080 43.185 42.059 0.077 0.000 1.834 402 L HN 0.376 nan 8.230 nan 0.000 0.629 403 G N -0.715 108.089 108.800 0.006 0.000 3.714 403 G HA2 0.472 4.432 3.960 -0.000 0.000 0.276 403 G HA3 0.472 4.432 3.960 -0.000 0.000 0.276 403 G C 0.995 175.866 174.900 -0.049 0.000 1.058 403 G CA 0.324 45.419 45.100 -0.008 0.000 1.700 403 G HN 0.748 nan 8.290 nan 0.000 0.605 404 G N -0.039 108.737 108.800 -0.041 0.000 2.232 404 G HA2 0.081 4.041 3.960 -0.000 0.000 0.226 404 G HA3 0.081 4.041 3.960 -0.000 0.000 0.226 404 G C 0.787 175.657 174.900 -0.050 0.000 0.996 404 G CA 0.012 45.088 45.100 -0.040 0.000 0.626 404 G HN 1.617 nan 8.290 nan 0.000 0.509 405 A N 0.754 123.525 122.820 -0.082 0.000 2.488 405 A HA 0.621 4.941 4.320 -0.000 0.000 0.249 405 A C 0.520 178.083 177.584 -0.035 0.000 1.083 405 A CA 1.374 53.367 52.037 -0.074 0.000 0.768 405 A CB 0.110 19.031 19.000 -0.132 0.000 1.017 405 A HN 1.512 nan 8.150 nan 0.000 0.496 406 K N 1.418 121.806 120.400 -0.020 0.000 2.597 406 K HA 0.455 4.775 4.320 -0.000 0.000 0.282 406 K C -1.340 175.258 176.600 -0.005 0.000 0.975 406 K CA -0.762 55.519 56.287 -0.010 0.000 0.867 406 K CB 1.205 33.699 32.500 -0.009 0.000 1.465 406 K HN 0.467 nan 8.250 nan 0.000 0.417 407 Q N 0.782 120.581 119.800 -0.002 0.000 2.788 407 Q HA 0.326 4.666 4.340 -0.000 0.000 0.278 407 Q C -0.161 175.838 176.000 -0.001 0.000 1.126 407 Q CA -0.374 55.429 55.803 -0.000 0.000 1.017 407 Q CB 1.344 30.083 28.738 0.002 0.000 1.219 407 Q HN 0.731 nan 8.270 nan 0.000 0.503 408 A N 0.499 123.318 122.820 -0.002 0.000 2.308 408 A HA 0.346 4.666 4.320 -0.000 0.000 0.217 408 A C 0.981 178.564 177.584 -0.002 0.000 1.216 408 A CA 0.321 52.357 52.037 -0.002 0.000 0.864 408 A CB 0.397 19.395 19.000 -0.003 0.000 0.902 408 A HN 0.566 nan 8.150 nan 0.000 0.499 409 G N -0.669 108.130 108.800 -0.002 0.000 2.509 409 G HA2 0.345 4.305 3.960 -0.000 0.000 0.269 409 G HA3 0.345 4.305 3.960 -0.000 0.000 0.269 409 G C -0.614 174.286 174.900 -0.001 0.000 1.416 409 G CA -0.084 45.015 45.100 -0.001 0.000 1.052 409 G HN 0.106 nan 8.290 nan 0.000 0.542 410 D N 0.087 120.486 120.400 -0.001 0.000 2.608 410 D HA 0.291 4.931 4.640 -0.000 0.000 0.224 410 D C 0.506 176.806 176.300 -0.001 0.000 1.123 410 D CA -0.133 53.866 54.000 -0.001 0.000 1.030 410 D CB -0.402 40.397 40.800 -0.001 0.000 1.093 410 D HN 0.349 nan 8.370 nan 0.000 0.497 411 V N 0.000 119.914 119.914 -0.000 0.000 2.409 411 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 411 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 411 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 411 V HN 0.000 nan 8.190 nan 0.000 0.556