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 2fwo_1_P DATA FIRST_RESID 1 DATA SEQUENCE TYQRTRALV 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.737 174.700 0.062 0.000 1.109 1 T CA 0.000 62.134 62.100 0.056 0.000 1.349 1 T CB 0.000 68.889 68.868 0.035 0.000 0.612 2 Y N 3.738 124.038 120.300 -0.000 0.000 2.597 2 Y HA 0.407 4.957 4.550 -0.000 0.000 0.336 2 Y C 0.452 176.352 175.900 -0.000 0.000 1.216 2 Y CA 0.526 58.626 58.100 -0.000 0.000 1.463 2 Y CB 0.645 39.105 38.460 -0.000 0.000 1.303 2 Y HN 0.641 nan 8.280 nan 0.000 0.576 3 Q N 6.244 125.675 119.800 -0.615 0.000 2.321 3 Q HA 0.381 4.721 4.340 0.000 0.000 0.270 3 Q C -0.933 174.863 176.000 -0.340 0.000 1.032 3 Q CA -0.991 54.621 55.803 -0.318 0.000 0.784 3 Q CB 1.081 29.686 28.738 -0.221 0.000 1.264 3 Q HN 0.784 nan 8.270 nan 0.000 0.448 4 R N 1.305 121.768 120.500 -0.061 0.000 2.679 4 R HA 0.139 4.479 4.340 0.000 0.000 0.268 4 R C -0.079 176.207 176.300 -0.023 0.000 1.044 4 R CA 0.565 56.683 56.100 0.030 0.000 1.105 4 R CB 0.540 30.875 30.300 0.059 0.000 0.989 4 R HN 0.571 nan 8.270 nan 0.000 0.447 5 T N 1.590 116.150 114.554 0.010 0.000 2.849 5 T HA 0.183 4.533 4.350 0.000 0.000 0.284 5 T C 0.875 175.578 174.700 0.005 0.000 1.004 5 T CA -0.531 61.566 62.100 -0.005 0.000 1.021 5 T CB 1.656 70.531 68.868 0.013 0.000 1.013 5 T HN 0.533 nan 8.240 nan 0.000 0.527 6 R N 0.135 120.634 120.500 -0.001 0.000 1.836 6 R HA 0.640 4.980 4.340 0.000 0.000 0.128 6 R C 0.732 177.035 176.300 0.005 0.000 2.038 6 R CA -0.048 56.053 56.100 0.002 0.000 1.737 6 R CB -0.416 29.882 30.300 -0.003 0.000 1.399 6 R HN 0.703 nan 8.270 nan 0.000 0.485 7 A N 1.220 124.041 122.820 0.002 0.000 2.492 7 A HA 0.284 4.604 4.320 0.000 0.000 0.236 7 A C -0.435 177.152 177.584 0.004 0.000 1.078 7 A CA 0.046 52.084 52.037 0.003 0.000 0.773 7 A CB -0.040 18.960 19.000 0.001 0.000 1.023 7 A HN 0.391 nan 8.150 nan 0.000 0.504 8 L N 1.133 122.359 121.223 0.005 0.000 2.344 8 L HA 0.394 4.734 4.340 0.000 0.000 0.272 8 L C 0.562 177.435 176.870 0.005 0.000 1.035 8 L CA -0.633 54.211 54.840 0.006 0.000 0.807 8 L CB 1.438 43.501 42.059 0.007 0.000 1.237 8 L HN 0.549 nan 8.230 nan 0.000 0.442 9 V N 0.000 119.917 119.914 0.005 0.000 2.409 9 V HA 0.000 4.120 4.120 0.000 0.000 0.244 9 V CA 0.000 62.302 62.300 0.004 0.000 1.235 9 V CB 0.000 31.826 31.823 0.005 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556