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_E 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 -0.035 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 2.160 122.518 120.570 -0.354 0.000 2.337 4 I HA 0.286 4.455 4.170 -0.001 0.000 0.291 4 I C -0.555 175.386 176.117 -0.293 0.000 1.046 4 I CA -0.432 60.719 61.300 -0.248 0.000 1.324 4 I CB 0.133 38.071 38.000 -0.104 0.000 1.409 4 I HN 0.405 nan 8.210 nan 0.000 0.494 5 F N 4.620 124.570 119.950 -0.000 0.000 2.410 5 F HA 0.464 4.991 4.527 -0.000 0.000 0.334 5 F C 0.921 176.721 175.800 -0.000 0.000 1.134 5 F CA -0.312 57.688 58.000 -0.000 0.000 1.227 5 F CB 0.660 39.660 39.000 -0.000 0.000 1.194 5 F HN 0.423 nan 8.300 nan 0.000 0.571 6 A N 2.185 125.125 122.820 0.200 0.000 2.306 6 A HA 0.428 4.748 4.320 -0.001 0.000 0.314 6 A C -0.435 177.211 177.584 0.102 0.000 1.164 6 A CA -0.873 51.230 52.037 0.110 0.000 0.822 6 A CB 0.200 19.244 19.000 0.073 0.000 1.130 6 A HN 0.846 nan 8.150 nan 0.000 0.496 7 N N 0.180 118.919 118.700 0.065 0.000 2.454 7 N HA 0.310 5.050 4.740 -0.001 0.000 0.254 7 N C 0.268 175.798 175.510 0.034 0.000 1.228 7 N CA 0.033 53.109 53.050 0.044 0.000 0.900 7 N CB 0.348 38.852 38.487 0.030 0.000 1.089 7 N HN 0.651 nan 8.380 nan 0.000 0.449 8 I N 0.000 120.583 120.570 0.021 0.000 2.984 8 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 8 I CA 0.000 61.309 61.300 0.015 0.000 1.566 8 I CB 0.000 38.002 38.000 0.003 0.000 1.214 8 I HN 0.000 nan 8.210 nan 0.000 0.494