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 2wa8_1_D DATA FIRST_RESID 107 DATA SEQUENCE FRSKGE 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 107 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 107 F C 0.000 175.800 175.800 -0.000 0.000 0.967 107 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 107 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 108 R N 0.063 120.700 120.500 0.229 0.000 2.744 108 R HA 0.858 5.199 4.340 0.002 0.000 0.279 108 R C -1.151 175.200 176.300 0.085 0.000 0.977 108 R CA -0.597 55.572 56.100 0.114 0.000 0.906 108 R CB 1.588 31.934 30.300 0.077 0.000 1.197 108 R HN 0.641 nan 8.270 nan 0.000 0.463 109 S N 0.815 116.550 115.700 0.058 0.000 2.738 109 S HA 0.423 4.895 4.470 0.002 0.000 0.284 109 S C 0.170 174.785 174.600 0.025 0.000 1.146 109 S CA -1.006 57.216 58.200 0.037 0.000 0.997 109 S CB 1.391 64.610 63.200 0.032 0.000 1.081 109 S HN 0.720 nan 8.310 nan 0.000 0.553 110 K N -0.132 120.278 120.400 0.016 0.000 2.354 110 K HA 0.376 4.697 4.320 0.002 0.000 0.194 110 K C 0.432 177.038 176.600 0.010 0.000 1.045 110 K CA 0.458 56.752 56.287 0.012 0.000 1.026 110 K CB 0.265 32.769 32.500 0.006 0.000 0.866 110 K HN 1.014 nan 8.250 nan 0.000 0.530 111 G N 2.673 111.479 108.800 0.010 0.000 3.444 111 G HA2 -0.129 3.832 3.960 0.002 0.000 0.685 111 G HA3 -0.129 3.832 3.960 0.002 0.000 0.685 111 G C -0.669 174.240 174.900 0.015 0.000 1.145 111 G CA -0.619 44.488 45.100 0.012 0.000 0.973 111 G HN 0.189 nan 8.290 nan 0.000 0.525 112 E N 0.000 120.208 120.200 0.013 0.000 2.725 112 E HA 0.000 4.351 4.350 0.002 0.000 0.291 112 E CA 0.000 56.406 56.400 0.010 0.000 0.976 112 E CB 0.000 29.705 29.700 0.008 0.000 0.812 112 E HN 0.000 nan 8.360 nan 0.000 0.440