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 2cf8_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 3.039 123.329 120.200 0.150 0.000 2.383 3 E HA 0.041 4.432 4.350 0.068 0.000 0.264 3 E C -0.791 175.872 176.600 0.106 0.000 1.050 3 E CA -0.161 56.294 56.400 0.093 0.000 0.896 3 E CB 0.898 30.632 29.700 0.057 0.000 0.982 3 E HN 0.054 8.491 8.360 0.129 0.000 0.424 4 E N 2.177 122.417 120.200 0.068 0.000 2.415 4 E HA -0.023 4.360 4.350 0.055 0.000 0.262 4 E C -0.484 176.141 176.600 0.042 0.000 1.038 4 E CA 0.310 56.741 56.400 0.051 0.000 0.921 4 E CB 0.520 30.240 29.700 0.034 0.000 0.950 4 E HN 0.111 8.504 8.360 0.055 0.000 0.438 5 I N 4.109 124.698 120.570 0.030 0.000 2.428 5 I HA 0.165 4.351 4.170 0.026 0.000 0.296 5 I C -1.527 174.598 176.117 0.013 0.000 0.985 5 I CA -2.058 59.254 61.300 0.021 0.000 1.260 5 I CB 0.797 38.803 38.000 0.010 0.000 1.389 5 I HN 0.145 8.370 8.210 0.025 0.000 0.484 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