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 1q3p_1_D DATA FIRST_RESID 1 DATA SEQUENCE EAQTRL 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 1 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 1 E C 0.000 176.600 176.600 -0.000 0.000 1.382 1 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 1 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 2 A N 1.062 123.882 122.820 -0.000 0.000 2.386 2 A HA 0.759 5.079 4.320 -0.000 0.000 0.308 2 A C -1.159 176.425 177.584 -0.000 0.000 1.128 2 A CA -0.500 51.537 52.037 -0.000 0.000 0.789 2 A CB 1.662 20.662 19.000 -0.000 0.000 1.325 2 A HN 0.420 8.570 8.150 -0.000 0.000 0.437 3 Q N -0.377 119.423 119.800 -0.000 0.000 2.423 3 Q HA 0.706 5.046 4.340 -0.000 0.000 0.278 3 Q C -1.508 174.492 176.000 -0.000 0.000 1.097 3 Q CA -0.730 55.073 55.803 -0.000 0.000 0.809 3 Q CB 2.717 31.455 28.738 -0.000 0.000 1.391 3 Q HN 0.663 8.933 8.270 -0.000 0.000 0.428 4 T N 1.083 115.637 114.554 -0.000 0.000 3.032 4 T HA 0.351 4.701 4.350 -0.000 0.000 0.312 4 T C -1.146 173.554 174.700 -0.000 0.000 1.078 4 T CA -0.720 61.380 62.100 -0.000 0.000 1.028 4 T CB 1.542 70.410 68.868 -0.000 0.000 1.091 4 T HN 0.396 8.636 8.240 -0.000 0.000 0.457 5 R N 2.784 123.284 120.500 -0.000 0.000 2.390 5 R HA 0.750 5.090 4.340 -0.000 0.000 0.291 5 R C -1.011 175.289 176.300 -0.000 0.000 1.070 5 R CA -0.089 56.011 56.100 -0.000 0.000 1.014 5 R CB 0.119 30.419 30.300 -0.000 0.000 1.007 5 R HN 0.618 8.888 8.270 -0.000 0.000 0.466 6 L N 0.000 121.223 121.223 -0.000 0.000 2.949 6 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 6 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 6 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 6 L HN 0.000 8.230 8.230 -0.000 0.000 0.502