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_M 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 -1.477 117.823 119.300 -0.000 0.000 3.308 5 C HA 0.780 5.240 4.460 -0.000 0.000 0.360 5 C C -0.385 174.605 174.990 -0.000 0.000 1.695 5 C CA -0.679 58.340 59.018 -0.000 0.000 1.366 5 C CB 1.273 29.013 27.740 -0.000 0.000 2.121 5 C HN 0.550 8.780 8.230 -0.000 0.000 0.442 6 C N 1.938 121.238 119.300 -0.000 0.000 2.362 6 C HA 0.503 4.963 4.460 -0.000 0.000 0.309 6 C C -0.068 174.922 174.990 -0.000 0.000 1.110 6 C CA -0.443 58.575 59.018 -0.000 0.000 1.485 6 C CB -0.985 26.755 27.740 -0.000 0.000 1.949 6 C HN 0.829 9.059 8.230 -0.000 0.000 0.419 7 K N 2.029 122.429 120.400 -0.000 0.000 2.262 7 K HA 0.214 4.534 4.320 -0.000 0.000 0.288 7 K C 1.039 177.639 176.600 -0.000 0.000 1.090 7 K CA -0.119 56.168 56.287 -0.000 0.000 0.918 7 K CB 0.641 33.141 32.500 -0.000 0.000 1.139 7 K HN 0.672 8.922 8.250 -0.000 0.000 0.462 8 V N 1.264 121.178 119.914 -0.000 0.000 3.649 8 V HA 0.198 4.318 4.120 -0.000 0.000 0.275 8 V C 0.490 176.584 176.094 -0.000 0.000 1.281 8 V CA 0.266 62.566 62.300 -0.000 0.000 1.143 8 V CB -0.648 31.175 31.823 -0.000 0.000 0.892 8 V HN 0.487 8.677 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