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_K 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 0.000 175.254 175.328 -0.124 0.000 0.993 0 H CA 0.000 55.947 56.048 -0.168 0.000 1.023 0 H CB 0.000 29.625 29.762 -0.228 0.000 1.292 1 F N 0.505 120.558 119.950 0.173 0.000 2.459 1 F HA 0.408 4.935 4.527 -0.000 0.000 0.346 1 F C 0.485 176.334 175.800 0.082 0.000 1.128 1 F CA -0.625 57.433 58.000 0.097 0.000 1.268 1 F CB 0.286 39.331 39.000 0.076 0.000 1.161 1 F HN 0.210 nan 8.300 nan 0.000 0.583 5 L N 7.418 128.466 121.223 -0.292 0.000 2.315 5 L HA 0.317 4.657 4.340 -0.000 0.000 0.283 5 L C 1.644 178.094 176.870 -0.700 0.000 1.089 5 L CA -0.297 54.330 54.840 -0.355 0.000 0.833 5 L CB 0.794 42.762 42.059 -0.152 0.000 1.170 5 L HN 0.745 nan 8.230 nan 0.000 0.442 6 I N -0.082 120.133 120.570 -0.591 0.000 2.546 6 I HA -0.077 4.093 4.170 -0.000 0.000 0.255 6 I C 1.734 177.706 176.117 -0.242 0.000 1.163 6 I CA 0.339 61.333 61.300 -0.511 0.000 1.457 6 I CB -0.729 37.112 38.000 -0.265 0.000 1.092 6 I HN 0.709 nan 8.210 nan 0.000 0.434 7 R N 0.000 120.398 120.500 -0.170 0.000 2.786 7 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 7 R CA 0.000 56.047 56.100 -0.088 0.000 0.921 7 R CB 0.000 30.261 30.300 -0.065 0.000 0.687 7 R HN 0.000 nan 8.270 nan 0.000 0.535