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 1awu_1_B DATA FIRST_RESID 1 DATA SEQUENCE HVGPIA 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 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 1 H C 0.000 175.328 175.328 -0.000 0.000 0.993 1 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 1 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 2 V N 3.018 122.896 119.914 -0.059 0.000 2.617 2 V HA 0.891 5.011 4.120 0.000 0.000 0.298 2 V C 0.639 176.659 176.094 -0.124 0.000 1.048 2 V CA 0.417 62.674 62.300 -0.071 0.000 0.964 2 V CB 1.520 33.308 31.823 -0.059 0.000 1.004 2 V HN 1.086 nan 8.190 nan 0.000 0.466 3 G N 4.178 112.938 108.800 -0.067 0.000 2.351 3 G HA2 0.285 4.245 3.960 0.000 0.000 0.472 3 G HA3 0.285 4.245 3.960 0.000 0.000 0.472 3 G C -2.789 172.091 174.900 -0.033 0.000 1.570 3 G CA -0.761 44.301 45.100 -0.063 0.000 0.921 3 G HN 0.717 nan 8.290 nan 0.000 0.674 4 P HA 0.720 nan 4.420 nan 0.000 0.276 4 P C -0.396 176.897 177.300 -0.011 0.000 1.244 4 P CA -0.420 62.671 63.100 -0.014 0.000 0.801 4 P CB 1.201 32.893 31.700 -0.013 0.000 1.006 5 I N -1.618 118.950 120.570 -0.004 0.000 2.693 5 I HA 0.715 4.885 4.170 0.000 0.000 0.303 5 I C 0.374 176.490 176.117 -0.001 0.000 1.025 5 I CA -1.439 59.861 61.300 -0.001 0.000 1.086 5 I CB 0.967 38.970 38.000 0.005 0.000 1.268 5 I HN 0.454 nan 8.210 nan 0.000 0.440 6 A N 0.000 122.820 122.820 0.000 0.000 2.254 6 A HA 0.000 4.320 4.320 0.000 0.000 0.244 6 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 6 A CB 0.000 19.000 19.000 0.001 0.000 0.831 6 A HN 0.000 nan 8.150 nan 0.000 0.486