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 2zhr_1_D DATA FIRST_RESID 1 DATA SEQUENCE EVNXXAEF 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.602 176.600 0.003 0.000 1.382 1 E CA 0.000 56.401 56.400 0.002 0.000 0.976 1 E CB 0.000 29.701 29.700 0.002 0.000 0.812 2 V N 1.446 121.361 119.914 0.003 0.000 2.555 2 V HA 0.790 4.910 4.120 -0.000 0.000 0.302 2 V C -0.472 175.624 176.094 0.004 0.000 1.038 2 V CA -0.576 61.726 62.300 0.003 0.000 0.887 2 V CB 1.700 33.525 31.823 0.002 0.000 0.991 2 V HN 0.657 nan 8.190 nan 0.000 0.434 7 E N 0.757 121.007 120.200 0.083 0.000 2.313 7 E HA 0.544 4.894 4.350 -0.000 0.000 0.276 7 E C -1.015 175.698 176.600 0.188 0.000 1.031 7 E CA 0.004 56.465 56.400 0.102 0.000 0.857 7 E CB 1.375 31.111 29.700 0.058 0.000 1.040 7 E HN 0.491 nan 8.360 nan 0.000 0.408 8 F N 0.000 119.950 119.950 -0.000 0.000 2.286 8 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 8 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 8 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 8 F HN 0.000 nan 8.300 nan 0.000 0.574