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 2rfx_1_C DATA FIRST_RESID 1 DATA SEQUENCE LSSPVTKSF 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.873 176.870 0.004 0.000 1.165 1 L CA 0.000 54.842 54.840 0.003 0.000 0.813 1 L CB 0.000 42.061 42.059 0.003 0.000 0.961 2 S N 1.807 117.509 115.700 0.005 0.000 2.596 2 S HA 0.531 5.001 4.470 -0.000 0.000 0.260 2 S C 0.249 174.853 174.600 0.007 0.000 1.336 2 S CA -0.067 58.136 58.200 0.006 0.000 0.993 2 S CB 1.122 64.325 63.200 0.005 0.000 0.923 2 S HN 0.920 nan 8.310 nan 0.000 0.567 3 S N 0.738 116.443 115.700 0.009 0.000 2.545 3 S HA 0.375 4.845 4.470 -0.000 0.000 0.275 3 S C -1.673 172.934 174.600 0.010 0.000 1.299 3 S CA -1.073 57.133 58.200 0.010 0.000 1.048 3 S CB 0.369 63.577 63.200 0.013 0.000 0.938 3 S HN 0.753 nan 8.310 nan 0.000 0.496 4 P HA 0.168 nan 4.420 nan 0.000 0.253 4 P C -0.470 176.837 177.300 0.011 0.000 1.260 4 P CA -0.125 62.980 63.100 0.009 0.000 0.800 4 P CB -0.033 31.671 31.700 0.007 0.000 1.162 5 V N 1.407 121.329 119.914 0.014 0.000 2.389 5 V HA 0.078 4.198 4.120 -0.000 0.000 0.264 5 V C 0.586 176.695 176.094 0.024 0.000 1.049 5 V CA 0.086 62.397 62.300 0.018 0.000 0.932 5 V CB 0.294 32.128 31.823 0.018 0.000 1.011 5 V HN 0.062 nan 8.190 nan 0.000 0.475 6 T N 6.715 121.283 114.554 0.024 0.000 2.829 6 T HA 0.110 4.460 4.350 -0.000 0.000 0.293 6 T C 0.420 175.149 174.700 0.048 0.000 0.970 6 T CA -0.106 62.012 62.100 0.030 0.000 1.168 6 T CB 0.006 68.888 68.868 0.024 0.000 0.911 6 T HN 0.472 nan 8.240 nan 0.000 0.535 7 K N 3.425 123.866 120.400 0.068 0.000 2.459 7 K HA 0.237 4.557 4.320 -0.000 0.000 0.218 7 K C -0.014 176.695 176.600 0.181 0.000 1.067 7 K CA -0.393 55.967 56.287 0.122 0.000 1.045 7 K CB 0.610 33.199 32.500 0.148 0.000 1.623 7 K HN 0.650 nan 8.250 nan 0.000 0.509 8 S N 1.222 117.011 115.700 0.149 0.000 2.499 8 S HA 0.466 4.936 4.470 -0.000 0.000 0.279 8 S C 0.334 175.112 174.600 0.297 0.000 1.219 8 S CA -0.728 57.574 58.200 0.170 0.000 1.062 8 S CB 0.559 63.807 63.200 0.082 0.000 0.978 8 S HN 0.141 nan 8.310 nan 0.000 0.489 9 F N 0.000 119.950 119.950 -0.000 0.000 2.286 9 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 9 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 9 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 9 F HN 0.000 nan 8.300 nan 0.000 0.574