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 1ffn_1_F DATA FIRST_RESID 1 DATA SEQUENCE KAVYNFATM 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.590 176.600 -0.017 0.000 0.988 1 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 1 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 2 A N 1.603 124.397 122.820 -0.042 0.000 2.425 2 A HA 0.423 4.743 4.320 -0.000 0.000 0.242 2 A C 0.309 177.865 177.584 -0.047 0.000 1.077 2 A CA -0.323 51.682 52.037 -0.054 0.000 0.781 2 A CB 0.236 19.179 19.000 -0.096 0.000 1.020 2 A HN 0.351 nan 8.150 nan 0.000 0.494 3 V N 0.663 120.566 119.914 -0.018 0.000 3.319 3 V HA 0.079 4.199 4.120 -0.000 0.000 0.303 3 V C -0.300 175.792 176.094 -0.003 0.000 1.094 3 V CA 0.196 62.516 62.300 0.033 0.000 1.106 3 V CB 0.354 32.216 31.823 0.065 0.000 1.099 3 V HN 0.707 nan 8.190 nan 0.000 0.476 4 Y N 2.212 122.447 120.300 -0.108 0.000 2.488 4 Y HA 0.438 4.988 4.550 -0.000 0.000 0.330 4 Y C 0.225 175.840 175.900 -0.475 0.000 1.013 4 Y CA -1.738 56.203 58.100 -0.265 0.000 1.304 4 Y CB 0.493 38.757 38.460 -0.327 0.000 1.098 4 Y HN 0.678 nan 8.280 nan 0.000 0.498 5 N N 3.605 122.307 118.700 0.003 0.000 2.345 5 N HA 0.019 4.759 4.740 -0.000 0.000 0.243 5 N C 0.088 175.443 175.510 -0.258 0.000 1.246 5 N CA 0.750 53.795 53.050 -0.009 0.000 0.863 5 N CB 0.610 39.134 38.487 0.062 0.000 1.096 5 N HN 0.451 nan 8.380 nan 0.000 0.446 6 F N 0.356 120.326 119.950 0.035 0.000 2.534 6 F HA 0.490 5.017 4.527 -0.000 0.000 0.188 6 F C 1.391 177.188 175.800 -0.004 0.000 1.180 6 F CA -0.565 57.429 58.000 -0.009 0.000 0.995 6 F CB -0.806 38.184 39.000 -0.015 0.000 1.362 6 F HN 0.366 nan 8.300 nan 0.000 0.632 7 A N 0.735 123.684 122.820 0.215 0.000 2.531 7 A HA 0.347 4.667 4.320 -0.000 0.000 0.236 7 A C 0.343 177.976 177.584 0.082 0.000 1.062 7 A CA 0.086 52.187 52.037 0.106 0.000 0.760 7 A CB -0.658 18.392 19.000 0.082 0.000 0.995 7 A HN 0.544 nan 8.150 nan 0.000 0.501 8 T N 1.154 115.739 114.554 0.052 0.000 2.726 8 T HA 0.475 4.825 4.350 -0.000 0.000 0.294 8 T C 0.772 175.495 174.700 0.040 0.000 1.013 8 T CA -0.425 61.700 62.100 0.042 0.000 0.996 8 T CB 0.137 69.022 68.868 0.029 0.000 1.016 8 T HN 0.543 nan 8.240 nan 0.000 0.529 9 M N 0.000 119.620 119.600 0.033 0.000 2.572 9 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 9 M CA 0.000 55.317 55.300 0.029 0.000 0.988 9 M CB 0.000 32.615 32.600 0.025 0.000 1.302 9 M HN 0.000 nan 8.290 nan 0.000 0.411