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_R 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 -1.481 117.819 119.300 -0.000 0.000 3.256 5 C HA 0.787 5.247 4.460 -0.000 0.000 0.361 5 C C -0.312 174.678 174.990 -0.000 0.000 1.665 5 C CA -0.685 58.333 59.018 -0.000 0.000 1.445 5 C CB 1.264 29.004 27.740 -0.000 0.000 2.144 5 C HN 0.546 8.776 8.230 -0.000 0.000 0.448 6 C N 1.934 121.234 119.300 -0.000 0.000 2.362 6 C HA 0.509 4.969 4.460 -0.000 0.000 0.309 6 C C -0.091 174.899 174.990 -0.000 0.000 1.110 6 C CA -0.444 58.575 59.018 -0.000 0.000 1.485 6 C CB -1.001 26.739 27.740 -0.000 0.000 1.949 6 C HN 0.837 9.067 8.230 -0.000 0.000 0.419 7 K N 1.996 122.396 120.400 -0.000 0.000 2.292 7 K HA 0.241 4.561 4.320 -0.000 0.000 0.290 7 K C 1.002 177.602 176.600 -0.000 0.000 1.083 7 K CA -0.139 56.148 56.287 -0.000 0.000 0.918 7 K CB 0.720 33.220 32.500 -0.000 0.000 1.089 7 K HN 0.657 8.907 8.250 -0.000 0.000 0.473 8 V N 1.321 121.235 119.914 -0.000 0.000 3.647 8 V HA 0.216 4.336 4.120 -0.000 0.000 0.279 8 V C 0.469 176.563 176.094 -0.000 0.000 1.314 8 V CA 0.203 62.503 62.300 -0.000 0.000 1.125 8 V CB -0.617 31.206 31.823 -0.000 0.000 0.907 8 V HN 0.497 8.687 8.190 -0.000 0.000 0.434 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