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_R 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 2.226 121.643 119.300 0.195 0.000 3.418 8 C HA 0.797 5.257 4.460 0.000 0.000 0.238 8 C C 0.474 175.504 174.990 0.068 0.000 1.205 8 C CA -0.825 58.263 59.018 0.116 0.000 1.376 8 C CB -0.507 27.286 27.740 0.087 0.000 1.826 8 C HN 0.373 nan 8.230 nan 0.000 0.513 9 A N 2.855 125.706 122.820 0.051 0.000 2.444 9 A HA 0.432 4.752 4.320 0.000 0.000 0.287 9 A C 0.992 178.591 177.584 0.026 0.000 1.195 9 A CA -0.077 51.977 52.037 0.029 0.000 0.858 9 A CB -0.191 18.819 19.000 0.016 0.000 1.117 9 A HN 0.967 nan 8.150 nan 0.000 0.521 10 I N 0.141 120.724 120.570 0.023 0.000 3.883 10 I HA 0.362 4.532 4.170 0.000 0.000 0.326 10 I C -0.015 176.110 176.117 0.013 0.000 1.283 10 I CA 0.156 61.467 61.300 0.018 0.000 1.161 10 I CB -0.244 37.767 38.000 0.018 0.000 1.012 10 I HN 0.385 nan 8.210 nan 0.000 0.421 11 L N 0.000 121.230 121.223 0.011 0.000 0.000 11 L HA 0.000 4.340 4.340 0.000 0.000 0.000 11 L CA 0.000 54.845 54.840 0.008 0.000 0.000 11 L CB 0.000 42.063 42.059 0.007 0.000 0.000 11 L HN 0.000 nan 8.230 nan 0.000 0.000