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 3bhb_1_C DATA FIRST_RESID 1 DATA SEQUENCE KMDXFLDMQL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.609 176.600 0.015 0.000 0.988 1 K CA 0.000 56.294 56.287 0.012 0.000 0.838 1 K CB 0.000 32.507 32.500 0.012 0.000 1.064 2 M N 2.019 121.628 119.600 0.016 0.000 2.226 2 M HA 0.087 4.567 4.480 0.001 0.000 0.324 2 M C 0.573 176.891 176.300 0.030 0.000 1.112 2 M CA -0.001 55.311 55.300 0.021 0.000 1.176 2 M CB 0.340 32.949 32.600 0.016 0.000 1.430 2 M HN 0.675 nan 8.290 nan 0.000 0.462 6 L N 2.947 123.867 121.223 -0.504 0.000 2.731 6 L HA 0.276 4.616 4.340 0.001 0.000 0.240 6 L C 0.186 176.755 176.870 -0.501 0.000 1.120 6 L CA -0.049 54.562 54.840 -0.381 0.000 0.913 6 L CB 0.079 42.016 42.059 -0.203 0.000 1.213 6 L HN 0.367 nan 8.230 nan 0.000 0.515 7 D N 2.315 122.174 120.400 -0.901 0.000 2.688 7 D HA 0.242 4.883 4.640 0.001 0.000 0.228 7 D C -0.012 176.054 176.300 -0.390 0.000 1.116 7 D CA 0.693 54.340 54.000 -0.589 0.000 1.023 7 D CB 0.333 40.847 40.800 -0.477 0.000 1.100 7 D HN 0.203 nan 8.370 nan 0.000 0.487 8 M N 1.276 120.743 119.600 -0.223 0.000 2.090 8 M HA 0.177 4.658 4.480 0.001 0.000 0.277 8 M C -0.718 175.562 176.300 -0.035 0.000 0.935 8 M CA -0.377 54.893 55.300 -0.050 0.000 0.966 8 M CB 2.240 34.850 32.600 0.016 0.000 1.635 8 M HN -0.175 nan 8.290 nan 0.000 0.446 9 Q N 2.668 122.459 119.800 -0.015 0.000 2.365 9 Q HA 0.654 4.994 4.340 0.001 0.000 0.269 9 Q C -0.771 175.231 176.000 0.003 0.000 1.061 9 Q CA -0.781 55.015 55.803 -0.012 0.000 0.816 9 Q CB 3.179 31.907 28.738 -0.017 0.000 1.325 9 Q HN 0.640 nan 8.270 nan 0.000 0.446 10 L N 0.000 121.225 121.223 0.003 0.000 2.949 10 L HA 0.000 4.340 4.340 0.001 0.000 0.249 10 L CA 0.000 54.844 54.840 0.007 0.000 0.813 10 L CB 0.000 42.062 42.059 0.006 0.000 0.961 10 L HN 0.000 nan 8.230 nan 0.000 0.502