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 3ny3_1_B DATA FIRST_RESID 1 DATA SEQUENCE RIFS 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.326 176.300 0.043 0.000 0.893 1 R CA 0.000 56.113 56.100 0.022 0.000 0.921 1 R CB 0.000 30.303 30.300 0.006 0.000 0.687 2 I N 1.422 122.018 120.570 0.043 0.000 2.948 2 I HA -0.038 4.132 4.170 0.001 0.000 0.290 2 I C 1.012 177.193 176.117 0.105 0.000 1.226 2 I CA 0.163 61.508 61.300 0.076 0.000 1.413 2 I CB 0.111 38.146 38.000 0.059 0.000 1.352 2 I HN 0.431 nan 8.210 nan 0.000 0.597 3 F N 5.518 125.468 119.950 -0.000 0.000 2.604 3 F HA -0.021 4.506 4.527 -0.000 0.000 0.393 3 F C 0.842 176.642 175.800 -0.000 0.000 1.043 3 F CA 0.324 58.324 58.000 -0.000 0.000 1.227 3 F CB 0.398 39.398 39.000 -0.000 0.000 1.016 3 F HN 0.601 nan 8.300 nan 0.000 0.556 4 S N 0.000 115.276 115.700 -0.706 0.000 2.498 4 S HA 0.000 4.471 4.470 0.001 0.000 0.327 4 S CA 0.000 57.878 58.200 -0.537 0.000 1.107 4 S CB 0.000 63.046 63.200 -0.256 0.000 0.593 4 S HN 0.000 nan 8.310 nan 0.000 0.517