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 1tnb_1_P DATA FIRST_RESID 6 DATA SEQUENCE KCVIF 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.596 176.600 -0.007 0.000 0.988 6 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 6 K CB 0.000 32.501 32.500 0.002 0.000 1.064 7 C N 3.527 122.821 119.300 -0.010 0.000 2.521 7 C HA 0.342 4.802 4.460 -0.000 0.000 0.291 7 C C -0.439 174.533 174.990 -0.030 0.000 1.074 7 C CA -0.747 58.257 59.018 -0.024 0.000 1.495 7 C CB 0.298 28.020 27.740 -0.031 0.000 1.862 7 C HN 0.434 nan 8.230 nan 0.000 0.418 8 V N 5.832 125.730 119.914 -0.027 0.000 2.415 8 V HA 0.110 4.230 4.120 -0.000 0.000 0.267 8 V C 1.044 177.088 176.094 -0.084 0.000 1.042 8 V CA 0.504 62.790 62.300 -0.023 0.000 1.000 8 V CB 0.349 32.172 31.823 0.001 0.000 1.015 8 V HN 0.837 nan 8.190 nan 0.000 0.478 9 I N 0.576 121.047 120.570 -0.166 0.000 3.941 9 I HA 0.502 4.672 4.170 -0.000 0.000 0.335 9 I C -0.206 175.479 176.117 -0.721 0.000 1.402 9 I CA 0.295 61.347 61.300 -0.414 0.000 1.112 9 I CB 0.022 37.706 38.000 -0.527 0.000 1.043 9 I HN 0.346 nan 8.210 nan 0.000 0.395 10 F N 0.000 119.950 119.950 -0.000 0.000 0.000 10 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 10 F CA 0.000 58.000 58.000 -0.000 0.000 0.000 10 F CB 0.000 39.000 39.000 -0.000 0.000 0.000 10 F HN 0.000 nan 8.300 nan 0.000 0.000