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 2bqz_1_B DATA FIRST_RESID 17 DATA SEQUENCE RHRXVLRDNY 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 0.000 176.328 176.300 0.046 0.000 0.893 17 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 17 R CB 0.000 30.279 30.300 -0.035 0.000 0.687 18 H N -0.632 118.438 119.070 0.001 0.000 2.960 18 H HA 0.822 5.377 4.556 -0.001 0.000 0.303 18 H C -0.427 174.902 175.328 0.001 0.000 1.412 18 H CA -1.063 54.985 56.048 0.001 0.000 1.227 18 H CB 1.542 31.305 29.762 0.001 0.000 1.912 18 H HN 0.706 nan 8.280 nan 0.000 0.583 22 L N 5.984 127.219 121.223 0.019 0.000 2.367 22 L HA 0.583 4.942 4.340 0.032 0.000 0.275 22 L C 0.368 177.251 176.870 0.020 0.000 1.129 22 L CA 0.440 55.291 54.840 0.017 0.000 0.839 22 L CB 0.592 42.660 42.059 0.015 0.000 1.133 22 L HN 0.653 nan 8.230 nan 0.000 0.453 23 R N 4.072 124.584 120.500 0.020 0.000 2.295 23 R HA 0.245 4.605 4.340 0.032 0.000 0.324 23 R C -0.708 175.610 176.300 0.030 0.000 0.968 23 R CA -1.058 55.055 56.100 0.023 0.000 0.837 23 R CB 0.822 31.133 30.300 0.018 0.000 1.133 23 R HN 0.629 nan 8.270 nan 0.000 0.450 24 D N 3.039 123.464 120.400 0.041 0.000 7.011 24 D HA -0.193 4.466 4.640 0.032 0.000 0.125 24 D C -0.603 175.735 176.300 0.063 0.000 1.093 24 D CA 1.261 55.299 54.000 0.063 0.000 0.765 24 D CB 0.096 40.931 40.800 0.059 0.000 1.507 24 D HN 0.716 nan 8.370 nan 0.000 0.865 25 N N 2.843 121.587 118.700 0.073 0.000 2.636 25 N HA 0.070 4.829 4.740 0.032 0.000 0.287 25 N C -0.323 175.223 175.510 0.060 0.000 1.817 25 N CA -0.680 52.403 53.050 0.055 0.000 0.842 25 N CB 0.012 38.510 38.487 0.018 0.000 1.353 25 N HN 0.219 nan 8.380 nan 0.000 0.500 26 Y N 0.000 120.301 120.300 0.001 0.000 2.660 26 Y HA 0.000 4.570 4.550 0.033 0.000 0.201 26 Y CA 0.000 58.101 58.100 0.001 0.000 1.940 26 Y CB 0.000 38.461 38.460 0.001 0.000 1.050 26 Y HN 0.000 nan 8.280 nan 0.000 0.758