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 3fn0_1_P DATA FIRST_RESID 670 DATA SEQUENCE WNWFDITNK 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 670 W HA 0.000 nan 4.660 nan 0.000 0.303 670 W C 0.000 176.475 176.519 -0.073 0.000 1.175 670 W CA 0.000 57.361 57.345 0.027 0.000 1.226 670 W CB 0.000 29.458 29.460 -0.003 0.000 1.126 671 N N 0.481 119.076 118.700 -0.175 0.000 2.409 671 N HA -0.004 4.736 4.740 0.000 0.000 0.179 671 N C 0.483 175.514 175.510 -0.798 0.000 1.032 671 N CA 1.742 54.520 53.050 -0.454 0.000 0.898 671 N CB -0.203 37.872 38.487 -0.687 0.000 0.971 671 N HN 0.442 nan 8.380 nan 0.000 0.441 672 W N -1.149 120.051 121.300 -0.166 0.000 2.873 672 W HA 0.344 5.004 4.660 -0.000 0.000 0.282 672 W C -0.397 175.716 176.519 -0.676 0.000 1.118 672 W CA -0.413 56.675 57.345 -0.427 0.000 1.480 672 W CB 0.377 29.494 29.460 -0.571 0.000 0.954 672 W HN -0.229 nan 8.180 nan 0.000 0.591 673 F N 1.314 121.368 119.950 0.173 0.000 2.547 673 F HA 0.235 4.762 4.527 0.000 0.000 0.316 673 F C -0.007 175.851 175.800 0.097 0.000 1.121 673 F CA -1.511 56.562 58.000 0.121 0.000 0.911 673 F CB 0.970 40.033 39.000 0.106 0.000 1.179 673 F HN -0.391 nan 8.300 nan 0.000 0.443 674 D N 3.742 124.282 120.400 0.233 0.000 2.368 674 D HA -0.012 4.628 4.640 0.000 0.000 0.268 674 D C 1.230 177.626 176.300 0.159 0.000 1.298 674 D CA 0.546 54.638 54.000 0.153 0.000 0.938 674 D CB 0.624 41.488 40.800 0.107 0.000 1.101 674 D HN 0.710 nan 8.370 nan 0.000 0.509 675 I N 3.156 123.827 120.570 0.167 0.000 2.850 675 I HA -0.245 3.925 4.170 0.000 0.000 0.266 675 I C 1.544 177.719 176.117 0.096 0.000 1.257 675 I CA 1.213 62.607 61.300 0.156 0.000 1.465 675 I CB 0.137 38.257 38.000 0.199 0.000 1.091 675 I HN 0.428 nan 8.210 nan 0.000 0.467 676 T N -2.548 112.051 114.554 0.075 0.000 3.122 676 T HA 0.167 4.517 4.350 0.000 0.000 0.250 676 T C 0.665 175.394 174.700 0.048 0.000 1.067 676 T CA -0.503 61.627 62.100 0.049 0.000 0.966 676 T CB -0.364 68.523 68.868 0.032 0.000 1.002 676 T HN 0.101 nan 8.240 nan 0.000 0.542 677 N N 2.006 120.743 118.700 0.061 0.000 2.408 677 N HA 0.580 5.320 4.740 0.000 0.000 0.260 677 N C 0.247 175.783 175.510 0.044 0.000 1.242 677 N CA -0.266 52.816 53.050 0.053 0.000 0.959 677 N CB 0.549 39.075 38.487 0.065 0.000 1.201 677 N HN 0.629 nan 8.380 nan 0.000 0.511 678 K N 0.000 120.420 120.400 0.033 0.000 2.780 678 K HA 0.000 4.320 4.320 0.000 0.000 0.191 678 K CA 0.000 56.302 56.287 0.025 0.000 0.838 678 K CB 0.000 32.511 32.500 0.019 0.000 1.064 678 K HN 0.000 nan 8.250 nan 0.000 0.543