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_N 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 4.364 123.814 119.300 0.250 0.000 2.521 8 C HA 0.763 5.223 4.460 0.000 0.000 0.291 8 C C 0.144 175.261 174.990 0.212 0.000 1.074 8 C CA -0.767 58.355 59.018 0.174 0.000 1.495 8 C CB -0.097 27.674 27.740 0.052 0.000 1.862 8 C HN 0.877 nan 8.230 nan 0.000 0.418 9 A N 3.705 126.655 122.820 0.217 0.000 2.410 9 A HA 0.471 4.791 4.320 0.000 0.000 0.292 9 A C 0.901 178.536 177.584 0.085 0.000 1.232 9 A CA -0.180 51.948 52.037 0.152 0.000 0.893 9 A CB -0.163 18.886 19.000 0.083 0.000 1.131 9 A HN 0.990 nan 8.150 nan 0.000 0.530 10 I N 0.118 120.731 120.570 0.072 0.000 3.883 10 I HA 0.397 4.567 4.170 0.000 0.000 0.326 10 I C -0.136 176.001 176.117 0.034 0.000 1.283 10 I CA 0.129 61.456 61.300 0.044 0.000 1.161 10 I CB -0.270 37.751 38.000 0.034 0.000 1.012 10 I HN 0.384 nan 8.210 nan 0.000 0.421 11 L N 0.000 121.246 121.223 0.038 0.000 0.000 11 L HA 0.000 4.340 4.340 0.000 0.000 0.000 11 L CA 0.000 54.856 54.840 0.027 0.000 0.000 11 L CB 0.000 42.075 42.059 0.026 0.000 0.000 11 L HN 0.000 nan 8.230 nan 0.000 0.000