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_M 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 2.816 122.227 119.300 0.185 0.000 2.478 8 C HA 0.763 5.223 4.460 0.000 0.000 0.334 8 C C 0.201 175.301 174.990 0.183 0.000 1.106 8 C CA -0.648 58.461 59.018 0.150 0.000 1.363 8 C CB 0.208 27.967 27.740 0.032 0.000 1.941 8 C HN 1.079 nan 8.230 nan 0.000 0.436 9 A N 3.988 126.947 122.820 0.231 0.000 2.343 9 A HA 0.527 4.847 4.320 0.000 0.000 0.305 9 A C 0.814 178.455 177.584 0.094 0.000 1.308 9 A CA -0.269 51.880 52.037 0.186 0.000 0.949 9 A CB -0.171 18.918 19.000 0.149 0.000 1.148 9 A HN 1.005 nan 8.150 nan 0.000 0.545 10 I N 0.095 120.706 120.570 0.067 0.000 3.883 10 I HA 0.399 4.569 4.170 0.000 0.000 0.326 10 I C -0.207 175.930 176.117 0.034 0.000 1.283 10 I CA 0.128 61.452 61.300 0.039 0.000 1.161 10 I CB -0.333 37.680 38.000 0.021 0.000 1.012 10 I HN 0.370 nan 8.210 nan 0.000 0.421 11 L N 0.000 121.249 121.223 0.043 0.000 0.000 11 L HA 0.000 4.340 4.340 0.000 0.000 0.000 11 L CA 0.000 54.860 54.840 0.033 0.000 0.000 11 L CB 0.000 42.077 42.059 0.030 0.000 0.000 11 L HN 0.000 nan 8.230 nan 0.000 0.000