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 2fx8_1_R DATA FIRST_RESID 671 DATA SEQUENCE NWFDITNXLW RR 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 671 N HA 0.000 nan 4.740 nan 0.000 0.220 671 N C 0.000 175.617 175.510 0.178 0.000 1.280 671 N CA 0.000 53.157 53.050 0.178 0.000 0.885 671 N CB 0.000 38.604 38.487 0.195 0.000 1.341 672 W N 4.675 125.961 121.300 -0.024 0.000 2.321 672 W HA -0.084 4.576 4.660 -0.000 0.000 0.306 672 W C 0.970 177.373 176.519 -0.194 0.000 1.217 672 W CA 1.577 58.825 57.345 -0.163 0.000 1.257 672 W CB -0.415 28.852 29.460 -0.322 0.000 1.145 672 W HN 0.610 nan 8.180 nan 0.000 0.509 673 F N 0.657 120.681 119.950 0.123 0.000 2.494 673 F HA -0.188 4.339 4.527 -0.000 0.000 0.298 673 F C 1.879 177.596 175.800 -0.138 0.000 1.106 673 F CA 1.517 59.481 58.000 -0.059 0.000 1.452 673 F CB -0.410 38.637 39.000 0.079 0.000 1.085 673 F HN -0.124 nan 8.300 nan 0.000 0.569 674 D N -0.322 120.095 120.400 0.028 0.000 2.367 674 D HA 0.072 4.712 4.640 -0.000 0.000 0.207 674 D C 2.349 178.606 176.300 -0.072 0.000 1.034 674 D CA 0.428 54.427 54.000 -0.001 0.000 0.861 674 D CB 0.041 40.862 40.800 0.035 0.000 0.943 674 D HN 0.286 nan 8.370 nan 0.000 0.515 675 I N 1.625 122.090 120.570 -0.175 0.000 2.208 675 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 675 I C 2.486 178.515 176.117 -0.147 0.000 1.097 675 I CA 1.517 62.709 61.300 -0.180 0.000 1.363 675 I CB -0.611 37.217 38.000 -0.286 0.000 1.051 675 I HN 0.050 nan 8.210 nan 0.000 0.413 676 T N -1.562 112.871 114.554 -0.201 0.000 2.962 676 T HA -0.120 4.230 4.350 -0.000 0.000 0.270 676 T C 1.032 175.737 174.700 0.009 0.000 1.088 676 T CA 0.408 62.442 62.100 -0.111 0.000 1.127 676 T CB -0.600 68.175 68.868 -0.155 0.000 0.883 676 T HN 0.378 nan 8.240 nan 0.000 0.493 680 W N 1.409 122.684 121.300 -0.041 0.000 2.481 680 W HA 0.101 4.761 4.660 -0.000 0.000 0.293 680 W C 2.073 178.577 176.519 -0.024 0.000 1.201 680 W CA 1.587 58.913 57.345 -0.031 0.000 1.328 680 W CB 0.078 29.518 29.460 -0.032 0.000 1.112 680 W HN -0.095 nan 8.180 nan 0.000 0.546 681 R N 0.302 120.753 120.500 -0.082 0.000 2.193 681 R HA -0.053 4.287 4.340 -0.000 0.000 0.229 681 R C 1.466 177.590 176.300 -0.293 0.000 1.110 681 R CA 0.734 56.626 56.100 -0.347 0.000 0.988 681 R CB -0.229 30.045 30.300 -0.043 0.000 0.871 681 R HN 0.107 nan 8.270 nan 0.000 0.458 682 R N 0.000 120.394 120.500 -0.176 0.000 2.786 682 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 682 R CA 0.000 56.019 56.100 -0.135 0.000 0.921 682 R CB 0.000 30.259 30.300 -0.069 0.000 0.687 682 R HN 0.000 nan 8.270 nan 0.000 0.535