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 2cn0_1_I DATA FIRST_RESID 2 DATA SEQUENCE FEEIP 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 2 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 2 F C 0.000 175.800 175.800 -0.000 0.000 0.967 2 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 2 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 3 E N 3.112 123.402 120.200 0.150 0.000 2.398 3 E HA 0.032 4.423 4.350 0.069 0.000 0.263 3 E C -0.770 175.894 176.600 0.106 0.000 1.046 3 E CA -0.144 56.312 56.400 0.093 0.000 0.908 3 E CB 0.887 30.621 29.700 0.057 0.000 0.963 3 E HN 0.051 8.486 8.360 0.125 0.000 0.431 4 E N 2.183 122.424 120.200 0.068 0.000 2.415 4 E HA -0.039 4.344 4.350 0.055 0.000 0.262 4 E C -0.554 176.072 176.600 0.043 0.000 1.038 4 E CA 0.351 56.781 56.400 0.051 0.000 0.921 4 E CB 0.529 30.249 29.700 0.034 0.000 0.950 4 E HN 0.122 8.515 8.360 0.055 0.000 0.438 5 I N 3.954 124.543 120.570 0.030 0.000 2.392 5 I HA 0.177 4.363 4.170 0.027 0.000 0.295 5 I C -1.659 174.466 176.117 0.013 0.000 0.985 5 I CA -2.294 59.019 61.300 0.022 0.000 1.221 5 I CB 1.097 39.104 38.000 0.011 0.000 1.366 5 I HN 0.101 8.326 8.210 0.025 0.000 0.467 6 P HA 0.000 4.425 4.420 0.008 0.000 0.000 6 P CA 0.000 63.105 63.100 0.008 0.000 0.000 6 P CB 0.000 31.705 31.700 0.008 0.000 0.000