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 1tnu_1_Q DATA FIRST_RESID 4 DATA SEQUENCE NCCKVL 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 4 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 4 N C 0.000 175.510 175.510 -0.000 0.000 1.280 4 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 4 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 5 C N -1.445 117.855 119.300 -0.000 0.000 3.308 5 C HA 0.782 5.242 4.460 -0.000 0.000 0.360 5 C C -0.412 174.578 174.990 -0.000 0.000 1.695 5 C CA -0.685 58.333 59.018 -0.000 0.000 1.366 5 C CB 1.270 29.010 27.740 -0.000 0.000 2.121 5 C HN 0.559 8.789 8.230 -0.000 0.000 0.442 6 C N 1.927 121.227 119.300 -0.000 0.000 2.335 6 C HA 0.509 4.969 4.460 -0.000 0.000 0.318 6 C C -0.074 174.916 174.990 -0.000 0.000 1.150 6 C CA -0.434 58.584 59.018 -0.000 0.000 1.466 6 C CB -0.951 26.789 27.740 -0.000 0.000 2.024 6 C HN 0.835 9.065 8.230 -0.000 0.000 0.429 7 K N 2.007 122.407 120.400 -0.000 0.000 2.262 7 K HA 0.224 4.544 4.320 -0.000 0.000 0.288 7 K C 1.017 177.617 176.600 -0.000 0.000 1.090 7 K CA -0.123 56.164 56.287 -0.000 0.000 0.918 7 K CB 0.675 33.175 32.500 -0.000 0.000 1.139 7 K HN 0.669 8.919 8.250 -0.000 0.000 0.462 8 V N 1.389 121.303 119.914 -0.000 0.000 3.649 8 V HA 0.217 4.337 4.120 -0.000 0.000 0.275 8 V C 0.439 176.533 176.094 -0.000 0.000 1.281 8 V CA 0.218 62.518 62.300 -0.000 0.000 1.143 8 V CB -0.662 31.161 31.823 -0.000 0.000 0.892 8 V HN 0.495 8.685 8.190 -0.000 0.000 0.441 9 L N 0.000 121.223 121.223 -0.000 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 9 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 9 L HN 0.000 8.230 8.230 -0.000 0.000 0.502