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 2zsw_1_O DATA FIRST_RESID 1 DATA SEQUENCE RXYIFANI 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 0.000 176.321 176.300 0.035 0.000 0.893 1 R CA 0.000 56.115 56.100 0.024 0.000 0.921 1 R CB 0.000 30.309 30.300 0.016 0.000 0.687 4 I N 6.682 126.736 120.570 -0.859 0.000 2.278 4 I HA 0.145 4.317 4.170 0.003 0.000 0.296 4 I C -0.530 175.025 176.117 -0.938 0.000 1.121 4 I CA -0.120 60.796 61.300 -0.640 0.000 1.267 4 I CB -0.377 37.372 38.000 -0.419 0.000 1.447 4 I HN 0.338 nan 8.210 nan 0.000 0.509 5 F N 4.208 123.931 119.950 -0.378 0.000 2.506 5 F HA 0.291 4.819 4.527 0.002 0.000 0.351 5 F C 1.141 176.869 175.800 -0.120 0.000 1.136 5 F CA -0.185 57.717 58.000 -0.163 0.000 1.298 5 F CB 0.484 39.502 39.000 0.030 0.000 1.145 5 F HN 0.425 nan 8.300 nan 0.000 0.593 6 A N 2.554 125.481 122.820 0.177 0.000 2.322 6 A HA 0.330 4.652 4.320 0.003 0.000 0.269 6 A C -0.175 177.480 177.584 0.119 0.000 1.094 6 A CA -0.790 51.314 52.037 0.110 0.000 0.807 6 A CB 0.014 19.087 19.000 0.121 0.000 1.047 6 A HN 0.848 nan 8.150 nan 0.000 0.487 7 N N 0.714 119.454 118.700 0.067 0.000 2.458 7 N HA 0.262 5.004 4.740 0.003 0.000 0.258 7 N C 0.525 176.067 175.510 0.052 0.000 1.219 7 N CA -0.113 52.966 53.050 0.049 0.000 0.902 7 N CB 0.618 39.122 38.487 0.029 0.000 1.076 7 N HN 0.675 nan 8.380 nan 0.000 0.455 8 I N 0.000 120.595 120.570 0.042 0.000 2.984 8 I HA 0.000 4.172 4.170 0.003 0.000 0.288 8 I CA 0.000 61.323 61.300 0.038 0.000 1.566 8 I CB 0.000 38.019 38.000 0.031 0.000 1.214 8 I HN 0.000 nan 8.210 nan 0.000 0.494