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_P 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 0.000 176.315 176.300 0.025 0.000 0.893 1 R CA 0.000 56.111 56.100 0.018 0.000 0.921 1 R CB 0.000 30.305 30.300 0.009 0.000 0.687 4 I N 6.487 126.517 120.570 -0.900 0.000 2.278 4 I HA 0.152 4.327 4.170 0.008 0.000 0.296 4 I C -0.511 175.030 176.117 -0.960 0.000 1.121 4 I CA -0.113 60.774 61.300 -0.687 0.000 1.267 4 I CB -0.399 37.341 38.000 -0.433 0.000 1.447 4 I HN 0.338 nan 8.210 nan 0.000 0.509 5 F N 4.165 123.905 119.950 -0.351 0.000 2.496 5 F HA 0.281 4.807 4.527 -0.001 0.000 0.344 5 F C 1.138 176.873 175.800 -0.108 0.000 1.155 5 F CA -0.172 57.745 58.000 -0.138 0.000 1.302 5 F CB 0.486 39.510 39.000 0.039 0.000 1.159 5 F HN 0.428 nan 8.300 nan 0.000 0.595 6 A N 2.450 125.391 122.820 0.202 0.000 2.316 6 A HA 0.360 4.684 4.320 0.008 0.000 0.284 6 A C -0.248 177.409 177.584 0.121 0.000 1.115 6 A CA -0.830 51.278 52.037 0.118 0.000 0.812 6 A CB 0.081 19.157 19.000 0.127 0.000 1.064 6 A HN 0.845 nan 8.150 nan 0.000 0.489 7 N N 0.728 119.470 118.700 0.069 0.000 2.458 7 N HA 0.250 4.995 4.740 0.008 0.000 0.258 7 N C 0.513 176.054 175.510 0.051 0.000 1.219 7 N CA -0.041 53.039 53.050 0.050 0.000 0.902 7 N CB 0.600 39.105 38.487 0.030 0.000 1.076 7 N HN 0.678 nan 8.380 nan 0.000 0.455 8 I N 0.000 120.594 120.570 0.040 0.000 2.984 8 I HA 0.000 4.175 4.170 0.008 0.000 0.288 8 I CA 0.000 61.321 61.300 0.035 0.000 1.566 8 I CB 0.000 38.016 38.000 0.027 0.000 1.214 8 I HN 0.000 nan 8.210 nan 0.000 0.494