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 2dde_1_A DATA FIRST_RESID 1 DATA SEQUENCE CRQXCAFGPF XFVCXGNXK 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 C HA 0.000 4.470 4.460 0.017 0.000 0.325 1 C C 0.000 174.999 174.990 0.014 0.000 1.270 1 C CA 0.000 59.028 59.018 0.017 0.000 1.963 1 C CB 0.000 27.755 27.740 0.024 0.000 2.134 2 R N 0.532 121.040 120.500 0.013 0.000 2.828 2 R HA 0.379 4.723 4.340 0.006 0.000 0.264 2 R C -1.615 174.686 176.300 0.001 0.000 1.022 2 R CA -0.632 55.473 56.100 0.007 0.000 1.021 2 R CB 1.430 31.734 30.300 0.007 0.000 1.163 2 R HN 0.490 8.770 8.270 0.017 0.000 0.494 6 A N 3.073 125.552 122.820 -0.569 0.000 2.220 6 A HA 0.258 4.530 4.320 -0.081 0.000 0.211 6 A C -0.705 176.865 177.584 -0.024 0.000 1.176 6 A CA 0.867 52.801 52.037 -0.171 0.000 0.834 6 A CB 0.327 19.391 19.000 0.106 0.000 0.868 6 A HN 0.372 7.910 8.150 -1.020 0.000 0.488 7 F N -2.768 117.174 119.950 -0.012 0.000 2.566 7 F HA 0.366 4.885 4.527 -0.014 0.000 0.347 7 F C -0.707 175.082 175.800 -0.018 0.000 1.515 7 F CA -1.489 56.502 58.000 -0.015 0.000 1.103 7 F CB -0.731 38.261 39.000 -0.014 0.000 1.385 7 F HN -0.356 7.022 8.300 -1.469 0.040 0.560 8 G N 1.622 110.372 108.800 -0.084 0.000 2.932 8 G HA2 0.340 4.283 3.960 -0.028 0.000 0.283 8 G HA3 0.340 4.221 3.960 -0.132 0.000 0.283 8 G C -1.789 173.105 174.900 -0.010 0.000 1.336 8 G CA -1.068 43.992 45.100 -0.066 0.000 1.056 8 G HN -0.387 7.843 8.290 -0.100 0.000 0.522 9 P HA 0.083 4.482 4.420 -0.036 0.000 0.219 9 P C -0.881 176.377 177.300 -0.070 0.000 1.154 9 P CA 0.331 63.441 63.100 0.016 0.000 0.826 9 P CB 0.414 32.194 31.700 0.133 0.000 0.795 13 V N 1.597 121.024 119.914 -0.813 0.000 2.374 13 V HA -0.104 3.643 4.120 -0.621 0.000 0.241 13 V C 0.709 176.626 176.094 -0.295 0.000 1.034 13 V CA 1.766 63.688 62.300 -0.631 0.000 1.037 13 V CB 0.425 31.881 31.823 -0.612 0.000 0.682 13 V HN -0.299 7.457 8.190 -0.722 0.000 0.463 19 K N 0.000 120.440 120.400 0.066 0.000 2.780 19 K HA 0.000 4.349 4.320 0.049 0.000 0.191 19 K CA 0.000 56.320 56.287 0.055 0.000 0.838 19 K CB 0.000 32.547 32.500 0.079 0.000 1.064 19 K HN 0.000 8.284 8.250 0.057 0.000 0.543