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 1o6l_1_C DATA FIRST_RESID 3 DATA SEQUENCE GRPRTTSFAE 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.902 174.900 0.003 0.000 0.946 3 G CA 0.000 45.101 45.100 0.002 0.000 0.502 4 R N 1.445 121.947 120.500 0.003 0.000 1.602 4 R HA -0.100 4.240 4.340 0.000 0.000 0.389 4 R C -2.356 173.946 176.300 0.005 0.000 1.286 4 R CA 0.632 56.735 56.100 0.004 0.000 1.170 4 R CB -1.165 29.138 30.300 0.005 0.000 3.387 4 R HN 0.442 nan 8.270 nan 0.000 0.484 5 P HA 0.184 nan 4.420 nan 0.000 0.276 5 P C -0.486 176.819 177.300 0.008 0.000 1.261 5 P CA -0.375 62.727 63.100 0.005 0.000 0.800 5 P CB 0.445 32.147 31.700 0.003 0.000 1.066 6 R N 0.065 120.570 120.500 0.008 0.000 2.570 6 R HA 0.232 4.572 4.340 0.000 0.000 0.277 6 R C 0.506 176.815 176.300 0.015 0.000 1.039 6 R CA 0.390 56.497 56.100 0.012 0.000 1.065 6 R CB -0.011 30.296 30.300 0.011 0.000 0.964 6 R HN 0.592 nan 8.270 nan 0.000 0.428 7 T N -0.928 113.638 114.554 0.020 0.000 2.824 7 T HA 0.393 4.743 4.350 0.000 0.000 0.280 7 T C 0.117 174.840 174.700 0.039 0.000 0.995 7 T CA -0.919 61.199 62.100 0.029 0.000 1.009 7 T CB 1.763 70.651 68.868 0.033 0.000 0.955 7 T HN 0.604 nan 8.240 nan 0.000 0.452 8 T N -0.050 114.534 114.554 0.051 0.000 2.888 8 T HA 0.683 5.033 4.350 0.000 0.000 0.284 8 T C 0.411 175.178 174.700 0.112 0.000 1.017 8 T CA -0.758 61.380 62.100 0.064 0.000 1.022 8 T CB 1.357 70.258 68.868 0.055 0.000 1.013 8 T HN 0.960 nan 8.240 nan 0.000 0.465 9 S N 1.628 117.389 115.700 0.101 0.000 2.645 9 S HA 0.781 5.251 4.470 0.000 0.000 0.266 9 S C -0.373 174.351 174.600 0.208 0.000 1.258 9 S CA -0.874 57.401 58.200 0.125 0.000 0.990 9 S CB 0.086 63.297 63.200 0.019 0.000 0.967 9 S HN 1.064 nan 8.310 nan 0.000 0.556 10 F N -2.149 117.801 119.950 -0.000 0.000 2.685 10 F HA 0.898 5.425 4.527 -0.000 0.000 0.315 10 F C -0.984 174.816 175.800 -0.000 0.000 1.126 10 F CA -1.096 56.904 58.000 -0.000 0.000 0.950 10 F CB 1.204 40.204 39.000 -0.000 0.000 1.360 10 F HN 0.876 nan 8.300 nan 0.000 0.469 11 A N 1.619 124.403 122.820 -0.060 0.000 2.456 11 A HA 0.495 4.815 4.320 0.000 0.000 0.288 11 A C -1.037 176.584 177.584 0.061 0.000 1.042 11 A CA -0.587 51.365 52.037 -0.141 0.000 0.738 11 A CB 1.234 20.172 19.000 -0.103 0.000 1.266 11 A HN 0.999 nan 8.150 nan 0.000 0.407 12 E N 0.000 120.249 120.200 0.081 0.000 2.725 12 E HA 0.000 4.350 4.350 0.000 0.000 0.291 12 E CA 0.000 56.471 56.400 0.118 0.000 0.976 12 E CB 0.000 29.781 29.700 0.135 0.000 0.812 12 E HN 0.000 nan 8.360 nan 0.000 0.440