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 1d0a_1_J DATA FIRST_RESID 262 DATA SEQUENCE PIQEE 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 262 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 262 P C 0.000 177.300 177.300 -0.000 0.000 1.155 262 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 262 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 263 I N 1.091 121.661 120.570 -0.000 0.000 2.418 263 I HA 0.222 4.392 4.170 -0.000 0.000 0.287 263 I C 0.607 176.724 176.117 -0.000 0.000 1.008 263 I CA -0.728 60.572 61.300 -0.000 0.000 1.104 263 I CB 2.093 40.093 38.000 -0.000 0.000 1.264 263 I HN 0.252 8.462 8.210 -0.000 0.000 0.438 264 Q N 5.092 124.892 119.800 -0.000 0.000 2.395 264 Q HA 0.060 4.400 4.340 -0.000 0.000 0.271 264 Q C 0.077 176.077 176.000 -0.000 0.000 1.026 264 Q CA -0.068 55.735 55.803 -0.000 0.000 0.900 264 Q CB 0.759 29.497 28.738 -0.000 0.000 1.266 264 Q HN 0.584 8.854 8.270 -0.000 0.000 0.430 265 E N 1.634 121.834 120.200 -0.000 0.000 2.390 265 E HA 0.076 4.426 4.350 -0.000 0.000 0.261 265 E C -0.659 175.941 176.600 -0.000 0.000 1.076 265 E CA -0.135 56.264 56.400 -0.000 0.000 0.905 265 E CB 0.780 30.480 29.700 -0.000 0.000 0.984 265 E HN 0.410 8.770 8.360 -0.000 0.000 0.427 266 E N 0.000 120.200 120.200 -0.000 0.000 0.000 266 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 266 E CA 0.000 56.400 56.400 -0.000 0.000 0.000 266 E CB 0.000 29.700 29.700 -0.000 0.000 0.000 266 E HN 0.000 8.360 8.360 -0.000 0.000 0.000