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 1r1l_1_C DATA FIRST_RESID 2 DATA SEQUENCE SEAAAS 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 2 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 2 S C 0.000 174.600 174.600 -0.000 0.000 1.055 2 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 2 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 3 E N 1.562 121.762 120.200 -0.000 0.000 2.218 3 E HA 0.737 5.087 4.350 -0.000 0.000 0.263 3 E C -1.117 175.483 176.600 -0.000 0.000 0.879 3 E CA -0.703 55.697 56.400 -0.000 0.000 0.762 3 E CB 1.360 31.060 29.700 -0.000 0.000 1.166 3 E HN 0.774 9.134 8.360 -0.000 0.000 0.415 4 A N 2.866 125.686 122.820 -0.000 0.000 2.449 4 A HA 0.911 5.231 4.320 -0.000 0.000 0.302 4 A C -1.408 176.176 177.584 -0.000 0.000 1.048 4 A CA -0.168 51.869 52.037 -0.000 0.000 0.708 4 A CB 1.863 20.863 19.000 -0.000 0.000 1.274 4 A HN 0.659 8.809 8.150 -0.000 0.000 0.410 5 A N 0.245 123.065 122.820 -0.000 0.000 2.572 5 A HA 1.021 5.341 4.320 -0.000 0.000 0.295 5 A C -0.518 177.066 177.584 -0.000 0.000 1.072 5 A CA -0.007 52.030 52.037 -0.000 0.000 0.691 5 A CB 1.471 20.471 19.000 -0.000 0.000 1.291 5 A HN 2.656 10.806 8.150 -0.000 0.000 0.404 6 A N 0.072 122.892 122.820 -0.000 0.000 2.594 6 A HA 0.942 5.262 4.320 -0.000 0.000 0.295 6 A C -0.464 177.120 177.584 -0.000 0.000 1.071 6 A CA 0.204 52.241 52.037 -0.000 0.000 0.685 6 A CB 1.370 20.370 19.000 -0.000 0.000 1.285 6 A HN 2.196 10.346 8.150 -0.000 0.000 0.405 7 S N 0.000 115.700 115.700 -0.000 0.000 2.498 7 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 7 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 7 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 7 S HN 0.000 8.310 8.310 -0.000 0.000 0.517