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 3e6h_1_P DATA FIRST_RESID 1 DATA SEQUENCE IGPGRAFYTI 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.119 176.117 0.003 0.000 1.063 1 I CA 0.000 61.302 61.300 0.004 0.000 1.566 1 I CB 0.000 38.003 38.000 0.005 0.000 1.214 2 G N 1.778 110.580 108.800 0.004 0.000 2.616 2 G HA2 0.677 4.636 3.960 -0.001 0.000 0.268 2 G HA3 0.677 4.636 3.960 -0.001 0.000 0.268 2 G C -2.191 172.712 174.900 0.004 0.000 1.213 2 G CA -0.787 44.315 45.100 0.003 0.000 0.926 2 G HN 0.749 nan 8.290 nan 0.000 0.523 3 P HA 0.456 nan 4.420 nan 0.000 0.279 3 P C -0.324 176.979 177.300 0.005 0.000 1.252 3 P CA -0.215 62.887 63.100 0.003 0.000 0.811 3 P CB 1.664 33.364 31.700 0.001 0.000 1.035 4 G N 1.388 110.192 108.800 0.007 0.000 2.470 4 G HA2 0.257 4.217 3.960 -0.001 0.000 0.320 4 G HA3 0.257 4.217 3.960 -0.001 0.000 0.320 4 G C 0.674 175.577 174.900 0.004 0.000 1.245 4 G CA -0.541 44.563 45.100 0.006 0.000 0.935 4 G HN 0.260 nan 8.290 nan 0.000 0.476 5 R N 1.743 122.242 120.500 -0.001 0.000 2.235 5 R HA 0.150 4.490 4.340 -0.001 0.000 0.213 5 R C 2.050 178.315 176.300 -0.058 0.000 1.059 5 R CA 0.965 57.065 56.100 -0.001 0.000 0.997 5 R CB -0.972 29.329 30.300 0.002 0.000 0.884 5 R HN 1.066 nan 8.270 nan 0.000 0.462 6 A N 0.918 123.685 122.820 -0.087 0.000 5.382 6 A HA -0.320 3.999 4.320 -0.001 0.000 0.307 6 A C 0.686 178.138 177.584 -0.221 0.000 1.937 6 A CA 1.715 53.625 52.037 -0.211 0.000 0.715 6 A CB -1.790 16.894 19.000 -0.528 0.000 1.293 6 A HN 0.462 nan 8.150 nan 0.000 0.374 7 F N -3.090 116.603 119.950 -0.429 0.000 2.735 7 F HA 0.632 5.159 4.527 0.000 0.000 0.308 7 F C 0.042 175.628 175.800 -0.357 0.000 1.112 7 F CA -0.695 57.095 58.000 -0.349 0.000 1.235 7 F CB -0.273 38.531 39.000 -0.327 0.000 1.027 7 F HN 0.279 nan 8.300 nan 0.000 0.528 8 Y N 2.622 122.779 120.300 -0.238 0.000 2.691 8 Y HA 0.367 4.916 4.550 -0.001 0.000 0.338 8 Y C 0.976 176.846 175.900 -0.050 0.000 1.148 8 Y CA -1.610 56.406 58.100 -0.139 0.000 1.430 8 Y CB -0.636 37.694 38.460 -0.217 0.000 1.303 8 Y HN 0.166 nan 8.280 nan 0.000 0.499 9 T N 0.359 114.974 114.554 0.102 0.000 2.849 9 T HA 0.552 4.902 4.350 -0.001 0.000 0.284 9 T C 0.617 175.359 174.700 0.070 0.000 1.004 9 T CA -0.963 61.179 62.100 0.070 0.000 1.021 9 T CB 1.200 70.102 68.868 0.057 0.000 1.013 9 T HN 0.523 nan 8.240 nan 0.000 0.527 10 I N 0.000 120.598 120.570 0.046 0.000 2.984 10 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 10 I CA 0.000 61.322 61.300 0.036 0.000 1.566 10 I CB 0.000 38.014 38.000 0.023 0.000 1.214 10 I HN 0.000 nan 8.210 nan 0.000 0.494