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 2zsv_1_F DATA FIRST_RESID 1 DATA SEQUENCE RXQIFANI 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 0.000 176.279 176.300 -0.036 0.000 0.893 1 R CA 0.000 56.088 56.100 -0.020 0.000 0.921 1 R CB 0.000 30.285 30.300 -0.025 0.000 0.687 4 I N 2.063 122.417 120.570 -0.360 0.000 2.325 4 I HA 0.328 4.498 4.170 -0.000 0.000 0.291 4 I C -0.666 175.279 176.117 -0.286 0.000 1.019 4 I CA -0.552 60.605 61.300 -0.239 0.000 1.302 4 I CB 0.358 38.297 38.000 -0.102 0.000 1.401 4 I HN 0.416 nan 8.210 nan 0.000 0.485 5 F N 4.663 124.613 119.950 -0.000 0.000 2.418 5 F HA 0.478 5.005 4.527 -0.000 0.000 0.341 5 F C 0.905 176.705 175.800 -0.000 0.000 1.120 5 F CA -0.348 57.652 58.000 -0.000 0.000 1.232 5 F CB 0.721 39.721 39.000 -0.000 0.000 1.175 5 F HN 0.414 nan 8.300 nan 0.000 0.569 6 A N 2.493 125.425 122.820 0.186 0.000 2.310 6 A HA 0.399 4.719 4.320 -0.000 0.000 0.299 6 A C -0.332 177.310 177.584 0.097 0.000 1.147 6 A CA -0.815 51.284 52.037 0.104 0.000 0.818 6 A CB 0.140 19.181 19.000 0.069 0.000 1.096 6 A HN 0.862 nan 8.150 nan 0.000 0.495 7 N N 0.031 118.769 118.700 0.063 0.000 2.454 7 N HA 0.326 5.066 4.740 -0.000 0.000 0.254 7 N C 0.248 175.778 175.510 0.034 0.000 1.228 7 N CA -0.022 53.054 53.050 0.043 0.000 0.900 7 N CB 0.410 38.915 38.487 0.030 0.000 1.089 7 N HN 0.659 nan 8.380 nan 0.000 0.449 8 I N 0.000 120.583 120.570 0.022 0.000 2.984 8 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 8 I CA 0.000 61.309 61.300 0.015 0.000 1.566 8 I CB 0.000 38.003 38.000 0.005 0.000 1.214 8 I HN 0.000 nan 8.210 nan 0.000 0.494