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 3cqw_1_C DATA FIRST_RESID 1 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.902 174.900 0.004 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 R N 0.223 120.725 120.500 0.004 0.000 2.637 2 R HA 0.680 5.019 4.340 -0.000 0.000 0.269 2 R C -2.188 174.115 176.300 0.005 0.000 1.089 2 R CA -0.861 55.242 56.100 0.005 0.000 1.177 2 R CB -0.466 29.837 30.300 0.006 0.000 1.091 2 R HN 0.026 nan 8.270 nan 0.000 0.540 3 P HA 0.072 nan 4.420 nan 0.000 0.272 3 P C -0.935 176.370 177.300 0.008 0.000 1.223 3 P CA -0.557 62.547 63.100 0.006 0.000 0.784 3 P CB 0.564 32.267 31.700 0.004 0.000 0.923 4 R N 1.271 121.776 120.500 0.009 0.000 2.570 4 R HA 0.177 4.517 4.340 -0.000 0.000 0.277 4 R C 0.152 176.462 176.300 0.016 0.000 1.039 4 R CA 0.137 56.244 56.100 0.012 0.000 1.065 4 R CB 0.069 30.375 30.300 0.011 0.000 0.964 4 R HN 0.670 nan 8.270 nan 0.000 0.428 5 T N 0.518 115.085 114.554 0.022 0.000 2.881 5 T HA 0.362 4.711 4.350 -0.000 0.000 0.278 5 T C -0.227 174.497 174.700 0.040 0.000 0.982 5 T CA -0.673 61.446 62.100 0.031 0.000 0.989 5 T CB 1.734 70.626 68.868 0.039 0.000 1.058 5 T HN 0.494 nan 8.240 nan 0.000 0.529 6 T N 1.822 116.411 114.554 0.058 0.000 2.840 6 T HA 0.491 4.840 4.350 -0.000 0.000 0.287 6 T C -0.139 174.640 174.700 0.132 0.000 0.991 6 T CA -0.637 61.507 62.100 0.073 0.000 0.964 6 T CB 1.342 70.245 68.868 0.058 0.000 0.954 6 T HN 0.699 nan 8.240 nan 0.000 0.438 7 S N 3.092 118.856 115.700 0.108 0.000 2.576 7 S HA 0.638 5.108 4.470 -0.000 0.000 0.276 7 S C -0.293 174.418 174.600 0.184 0.000 1.339 7 S CA -0.556 57.709 58.200 0.108 0.000 1.039 7 S CB -0.044 63.168 63.200 0.021 0.000 0.902 7 S HN 0.650 nan 8.310 nan 0.000 0.516 8 F N -0.900 119.050 119.950 -0.000 0.000 2.643 8 F HA 0.890 5.417 4.527 -0.000 0.000 0.314 8 F C -0.827 174.973 175.800 -0.000 0.000 1.096 8 F CA -1.419 56.581 58.000 -0.000 0.000 0.953 8 F CB 1.074 40.074 39.000 -0.000 0.000 1.345 8 F HN 0.596 nan 8.300 nan 0.000 0.468 9 A N 1.712 124.501 122.820 -0.051 0.000 2.398 9 A HA 0.626 4.946 4.320 -0.000 0.000 0.301 9 A C -1.059 176.610 177.584 0.142 0.000 1.041 9 A CA -0.686 51.278 52.037 -0.121 0.000 0.711 9 A CB 1.404 20.343 19.000 -0.102 0.000 1.240 9 A HN 0.893 nan 8.150 nan 0.000 0.420 10 E N 0.000 120.307 120.200 0.178 0.000 2.725 10 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 10 E CA 0.000 56.497 56.400 0.161 0.000 0.976 10 E CB 0.000 29.812 29.700 0.187 0.000 0.812 10 E HN 0.000 nan 8.360 nan 0.000 0.440