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_M 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 0.000 176.319 176.300 0.032 0.000 0.893 1 R CA 0.000 56.114 56.100 0.023 0.000 0.921 1 R CB 0.000 30.309 30.300 0.015 0.000 0.687 4 I N 6.524 126.583 120.570 -0.852 0.000 2.269 4 I HA 0.155 4.328 4.170 0.004 0.000 0.293 4 I C -0.507 175.061 176.117 -0.916 0.000 1.106 4 I CA -0.162 60.762 61.300 -0.628 0.000 1.248 4 I CB -0.363 37.398 38.000 -0.398 0.000 1.444 4 I HN 0.332 nan 8.210 nan 0.000 0.497 5 F N 4.161 123.872 119.950 -0.398 0.000 2.496 5 F HA 0.275 4.805 4.527 0.005 0.000 0.344 5 F C 1.139 176.850 175.800 -0.148 0.000 1.155 5 F CA -0.142 57.736 58.000 -0.205 0.000 1.302 5 F CB 0.466 39.469 39.000 0.006 0.000 1.159 5 F HN 0.418 nan 8.300 nan 0.000 0.595 6 A N 2.395 125.309 122.820 0.156 0.000 2.302 6 A HA 0.367 4.689 4.320 0.004 0.000 0.285 6 A C -0.202 177.449 177.584 0.111 0.000 1.105 6 A CA -0.827 51.268 52.037 0.097 0.000 0.816 6 A CB 0.068 19.134 19.000 0.109 0.000 1.067 6 A HN 0.843 nan 8.150 nan 0.000 0.489 7 N N 0.553 119.291 118.700 0.063 0.000 2.454 7 N HA 0.256 4.998 4.740 0.004 0.000 0.254 7 N C 0.504 176.044 175.510 0.050 0.000 1.228 7 N CA -0.014 53.064 53.050 0.046 0.000 0.900 7 N CB 0.579 39.082 38.487 0.027 0.000 1.089 7 N HN 0.679 nan 8.380 nan 0.000 0.449 8 I N 0.000 120.594 120.570 0.039 0.000 2.984 8 I HA 0.000 4.172 4.170 0.004 0.000 0.288 8 I CA 0.000 61.322 61.300 0.036 0.000 1.566 8 I CB 0.000 38.018 38.000 0.030 0.000 1.214 8 I HN 0.000 nan 8.210 nan 0.000 0.494