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 1tny_1_O DATA FIRST_RESID 7 DATA SEQUENCE FCAIL 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 7 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 7 F C 0.000 175.800 175.800 -0.000 0.000 0.967 7 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 7 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 8 C N 4.946 124.091 119.300 -0.258 0.000 2.321 8 C HA 0.813 5.273 4.460 0.000 0.000 0.323 8 C C 0.170 175.063 174.990 -0.162 0.000 1.191 8 C CA -0.611 58.339 59.018 -0.113 0.000 1.455 8 C CB 0.202 27.872 27.740 -0.117 0.000 2.083 8 C HN 0.901 nan 8.230 nan 0.000 0.442 9 A N 4.317 127.176 122.820 0.064 0.000 2.343 9 A HA 0.535 4.855 4.320 0.000 0.000 0.305 9 A C 0.747 178.349 177.584 0.030 0.000 1.308 9 A CA -0.300 51.792 52.037 0.092 0.000 0.949 9 A CB -0.141 18.987 19.000 0.214 0.000 1.148 9 A HN 1.003 nan 8.150 nan 0.000 0.545 10 I N 0.065 120.629 120.570 -0.010 0.000 3.928 10 I HA 0.449 4.619 4.170 0.000 0.000 0.335 10 I C -0.390 175.729 176.117 0.003 0.000 1.325 10 I CA 0.120 61.415 61.300 -0.008 0.000 1.107 10 I CB -0.396 37.587 38.000 -0.029 0.000 1.014 10 I HN 0.384 nan 8.210 nan 0.000 0.400 11 L N 0.000 121.233 121.223 0.017 0.000 0.000 11 L HA 0.000 4.340 4.340 0.000 0.000 0.000 11 L CA 0.000 54.852 54.840 0.020 0.000 0.000 11 L CB 0.000 42.068 42.059 0.015 0.000 0.000 11 L HN 0.000 nan 8.230 nan 0.000 0.000