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_R 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 3.632 122.925 119.300 -0.010 0.000 2.521 7 C HA 0.352 4.812 4.460 0.000 0.000 0.291 7 C C -0.457 174.516 174.990 -0.030 0.000 1.074 7 C CA -0.763 58.241 59.018 -0.024 0.000 1.495 7 C CB 0.358 28.080 27.740 -0.030 0.000 1.862 7 C HN 0.444 nan 8.230 nan 0.000 0.418 8 V N 5.861 125.758 119.914 -0.027 0.000 2.405 8 V HA 0.127 4.247 4.120 0.000 0.000 0.264 8 V C 1.045 177.088 176.094 -0.086 0.000 1.048 8 V CA 0.455 62.740 62.300 -0.025 0.000 0.966 8 V CB 0.415 32.238 31.823 -0.001 0.000 1.015 8 V HN 0.842 nan 8.190 nan 0.000 0.477 9 I N 0.434 120.903 120.570 -0.168 0.000 3.976 9 I HA 0.482 4.652 4.170 0.000 0.000 0.337 9 I C -0.106 175.579 176.117 -0.721 0.000 1.359 9 I CA 0.330 61.383 61.300 -0.410 0.000 1.098 9 I CB 0.057 37.749 38.000 -0.513 0.000 1.027 9 I HN 0.339 nan 8.210 nan 0.000 0.394 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