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 1h28_1_F DATA FIRST_RESID 656 DATA SEQUENCE AKRRLFGE 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 656 A HA 0.000 nan 4.320 nan 0.000 0.244 656 A C 0.000 177.569 177.584 -0.024 0.000 1.274 656 A CA 0.000 52.025 52.037 -0.021 0.000 0.836 656 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 657 K N 0.114 120.501 120.400 -0.022 0.000 2.355 657 K HA 0.601 4.921 4.320 -0.000 0.000 0.270 657 K C 0.030 176.610 176.600 -0.033 0.000 1.003 657 K CA -0.079 56.193 56.287 -0.024 0.000 0.957 657 K CB 0.687 33.175 32.500 -0.018 0.000 0.939 657 K HN 0.297 nan 8.250 nan 0.000 0.482 658 R N 1.639 122.114 120.500 -0.042 0.000 3.321 658 R HA 0.066 4.406 4.340 -0.000 0.000 0.285 658 R C -1.436 174.816 176.300 -0.079 0.000 1.149 658 R CA -0.369 55.693 56.100 -0.063 0.000 1.191 658 R CB 1.025 31.281 30.300 -0.074 0.000 1.276 658 R HN 0.804 nan 8.270 nan 0.000 0.429 659 R N 3.243 123.698 120.500 -0.075 0.000 2.643 659 R HA 0.193 4.533 4.340 -0.000 0.000 0.270 659 R C 0.273 176.465 176.300 -0.180 0.000 1.061 659 R CA 0.420 56.466 56.100 -0.090 0.000 1.107 659 R CB 0.561 30.830 30.300 -0.052 0.000 0.999 659 R HN 0.662 nan 8.270 nan 0.000 0.460 660 L N 2.433 123.473 121.223 -0.305 0.000 2.694 660 L HA 0.347 4.687 4.340 -0.000 0.000 0.228 660 L C -0.264 176.166 176.870 -0.734 0.000 1.048 660 L CA -0.101 54.352 54.840 -0.645 0.000 0.887 660 L CB 0.274 41.718 42.059 -1.026 0.000 1.265 660 L HN 0.441 nan 8.230 nan 0.000 0.492 661 F N -0.817 119.133 119.950 -0.000 0.000 2.664 661 F HA 0.554 5.081 4.527 -0.000 0.000 0.329 661 F C 1.161 176.961 175.800 -0.000 0.000 1.090 661 F CA -1.163 56.837 58.000 -0.000 0.000 0.978 661 F CB 0.682 39.682 39.000 -0.000 0.000 1.378 661 F HN -0.243 nan 8.300 nan 0.000 0.495 662 G N 1.242 110.159 108.800 0.194 0.000 2.899 662 G HA2 0.323 4.283 3.960 -0.000 0.000 0.258 662 G HA3 0.323 4.283 3.960 -0.000 0.000 0.258 662 G C -0.235 174.723 174.900 0.096 0.000 0.765 662 G CA 0.884 46.046 45.100 0.104 0.000 2.018 662 G HN 0.582 nan 8.290 nan 0.000 0.587 663 E N 0.000 120.264 120.200 0.106 0.000 2.725 663 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 663 E CA 0.000 56.445 56.400 0.076 0.000 0.976 663 E CB 0.000 29.735 29.700 0.058 0.000 0.812 663 E HN 0.000 nan 8.360 nan 0.000 0.440