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 1gxc_1_E DATA FIRST_RESID 0 DATA SEQUENCE HFDXYLIR 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.247 175.328 -0.136 0.000 0.993 0 H CA 0.000 55.949 56.048 -0.165 0.000 1.023 0 H CB 0.000 29.621 29.762 -0.234 0.000 1.292 1 F N 0.458 120.476 119.950 0.114 0.000 2.586 1 F HA 0.283 4.810 4.527 0.000 0.000 0.335 1 F C 0.346 176.193 175.800 0.079 0.000 1.210 1 F CA -0.220 57.823 58.000 0.073 0.000 1.359 1 F CB 0.253 39.286 39.000 0.054 0.000 1.142 1 F HN 0.258 nan 8.300 nan 0.000 0.606 5 L N 7.510 128.586 121.223 -0.245 0.000 2.369 5 L HA 0.331 4.671 4.340 0.000 0.000 0.279 5 L C 1.419 177.878 176.870 -0.686 0.000 1.108 5 L CA -0.251 54.390 54.840 -0.332 0.000 0.852 5 L CB 0.711 42.684 42.059 -0.144 0.000 1.169 5 L HN 0.772 nan 8.230 nan 0.000 0.452 6 I N 0.978 121.211 120.570 -0.562 0.000 3.771 6 I HA 0.309 4.479 4.170 0.000 0.000 0.327 6 I C 0.239 176.215 176.117 -0.235 0.000 1.435 6 I CA -0.014 60.975 61.300 -0.518 0.000 1.259 6 I CB -0.357 37.460 38.000 -0.306 0.000 1.292 6 I HN 0.718 nan 8.210 nan 0.000 0.429 7 R N 0.000 120.387 120.500 -0.188 0.000 2.786 7 R HA 0.000 4.340 4.340 0.000 0.000 0.208 7 R CA 0.000 56.044 56.100 -0.093 0.000 0.921 7 R CB 0.000 30.257 30.300 -0.072 0.000 0.687 7 R HN 0.000 nan 8.270 nan 0.000 0.535