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 2h4f_1_D DATA FIRST_RESID 7 DATA SEQUENCE SRHKXLMF 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.527 174.600 -0.121 0.000 1.055 7 S CA 0.000 58.167 58.200 -0.056 0.000 1.107 7 S CB 0.000 63.171 63.200 -0.048 0.000 0.593 8 R N 2.416 122.835 120.500 -0.135 0.000 4.219 8 R HA 0.023 4.363 4.340 -0.001 0.000 0.203 8 R C -0.744 175.430 176.300 -0.210 0.000 2.173 8 R CA 0.581 56.537 56.100 -0.240 0.000 1.776 8 R CB -1.842 28.393 30.300 -0.108 0.000 1.150 8 R HN 0.706 nan 8.270 nan 0.000 0.637 9 H N -1.262 117.808 119.070 -0.000 0.000 2.929 9 H HA -0.199 4.357 4.556 -0.000 0.000 0.341 9 H C 0.132 175.460 175.328 -0.000 0.000 1.258 9 H CA 0.812 56.860 56.048 -0.000 0.000 1.185 9 H CB -0.752 29.010 29.762 -0.000 0.000 1.553 9 H HN 0.286 nan 8.280 nan 0.000 0.438 13 M N 3.202 122.807 119.600 0.010 0.000 2.209 13 M HA 0.647 5.126 4.480 -0.001 0.000 0.355 13 M C 0.213 176.518 176.300 0.008 0.000 1.171 13 M CA -0.251 55.054 55.300 0.008 0.000 1.069 13 M CB 0.977 33.580 32.600 0.006 0.000 1.622 13 M HN 0.607 nan 8.290 nan 0.000 0.459 14 F N 0.000 119.955 119.950 0.008 0.000 2.286 14 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 14 F CA 0.000 58.004 58.000 0.007 0.000 1.383 14 F CB 0.000 39.004 39.000 0.007 0.000 1.145 14 F HN 0.000 nan 8.300 nan 0.000 0.574