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 2qqs_1_D DATA FIRST_RESID 17 DATA SEQUENCE RHRXVLR 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 17 R HA 0.000 nan 4.340 nan 0.000 0.208 17 R C 0.000 176.353 176.300 0.088 0.000 0.893 17 R CA 0.000 56.126 56.100 0.044 0.000 0.921 17 R CB 0.000 30.266 30.300 -0.056 0.000 0.687 18 H N -0.551 118.519 119.070 -0.000 0.000 2.508 18 H HA 0.546 5.102 4.556 -0.000 0.000 0.344 18 H C 0.097 175.425 175.328 -0.000 0.000 1.192 18 H CA -1.109 54.939 56.048 -0.000 0.000 1.290 18 H CB 1.041 30.803 29.762 -0.000 0.000 1.571 18 H HN 0.336 nan 8.280 nan 0.000 0.555 22 L N 0.887 122.128 121.223 0.031 0.000 2.298 22 L HA 0.753 5.093 4.340 -0.000 0.000 0.268 22 L C 1.232 178.112 176.870 0.018 0.000 1.010 22 L CA -0.389 54.465 54.840 0.025 0.000 0.812 22 L CB 1.221 43.300 42.059 0.032 0.000 1.331 22 L HN 0.688 nan 8.230 nan 0.000 0.450 23 R N 0.000 120.508 120.500 0.014 0.000 2.786 23 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 23 R CA 0.000 56.108 56.100 0.013 0.000 0.921 23 R CB 0.000 30.306 30.300 0.009 0.000 0.687 23 R HN 0.000 nan 8.270 nan 0.000 0.535