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 1o6k_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 45.102 45.100 0.003 0.000 0.502 4 R N 1.199 121.701 120.500 0.003 0.000 1.558 4 R HA -0.098 4.242 4.340 0.000 0.000 0.397 4 R C -2.363 173.940 176.300 0.005 0.000 1.289 4 R CA 0.637 56.740 56.100 0.005 0.000 1.129 4 R CB -1.325 28.979 30.300 0.006 0.000 3.317 4 R HN 0.535 nan 8.270 nan 0.000 0.487 5 P HA 0.218 nan 4.420 nan 0.000 0.277 5 P C -0.516 176.789 177.300 0.009 0.000 1.271 5 P CA -0.454 62.650 63.100 0.006 0.000 0.795 5 P CB 0.442 32.145 31.700 0.004 0.000 1.101 6 R N -0.040 120.466 120.500 0.009 0.000 2.570 6 R HA 0.247 4.587 4.340 0.000 0.000 0.277 6 R C 0.420 176.730 176.300 0.016 0.000 1.039 6 R CA 0.402 56.510 56.100 0.012 0.000 1.065 6 R CB 0.002 30.309 30.300 0.011 0.000 0.964 6 R HN 0.594 nan 8.270 nan 0.000 0.428 7 T N -0.775 113.791 114.554 0.021 0.000 2.797 7 T HA 0.407 4.757 4.350 0.000 0.000 0.279 7 T C 0.121 174.844 174.700 0.039 0.000 0.991 7 T CA -0.908 61.211 62.100 0.031 0.000 0.979 7 T CB 1.788 70.676 68.868 0.034 0.000 0.943 7 T HN 0.597 nan 8.240 nan 0.000 0.444 8 T N -0.003 114.582 114.554 0.052 0.000 2.940 8 T HA 0.712 5.062 4.350 0.000 0.000 0.288 8 T C 0.433 175.196 174.700 0.105 0.000 1.033 8 T CA -0.754 61.383 62.100 0.062 0.000 1.033 8 T CB 1.380 70.280 68.868 0.053 0.000 1.079 8 T HN 0.961 nan 8.240 nan 0.000 0.496 9 S N 1.000 116.755 115.700 0.092 0.000 2.645 9 S HA 0.780 5.250 4.470 0.000 0.000 0.266 9 S C -0.420 174.294 174.600 0.190 0.000 1.258 9 S CA -0.889 57.376 58.200 0.108 0.000 0.990 9 S CB 0.102 63.304 63.200 0.003 0.000 0.967 9 S HN 1.052 nan 8.310 nan 0.000 0.556 10 F N -2.229 117.721 119.950 -0.000 0.000 2.685 10 F HA 0.902 5.429 4.527 -0.000 0.000 0.315 10 F C -0.966 174.834 175.800 -0.000 0.000 1.126 10 F CA -1.097 56.903 58.000 -0.000 0.000 0.950 10 F CB 1.238 40.238 39.000 -0.000 0.000 1.360 10 F HN 0.877 nan 8.300 nan 0.000 0.469 11 A N 1.700 124.501 122.820 -0.032 0.000 2.480 11 A HA 0.482 4.802 4.320 0.000 0.000 0.289 11 A C -1.005 176.625 177.584 0.076 0.000 1.044 11 A CA -0.582 51.384 52.037 -0.118 0.000 0.761 11 A CB 1.141 20.082 19.000 -0.098 0.000 1.289 11 A HN 1.001 nan 8.150 nan 0.000 0.401 12 E N 0.000 120.262 120.200 0.104 0.000 2.725 12 E HA 0.000 4.350 4.350 0.000 0.000 0.291 12 E CA 0.000 56.475 56.400 0.125 0.000 0.976 12 E CB 0.000 29.787 29.700 0.144 0.000 0.812 12 E HN 0.000 nan 8.360 nan 0.000 0.440