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 1g1s_1_C DATA FIRST_RESID 606 DATA SEQUENCE EXLDXDFLPE TEP 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 606 E HA 0.000 nan 4.350 nan 0.000 0.291 606 E C 0.000 176.606 176.600 0.011 0.000 1.382 606 E CA 0.000 56.407 56.400 0.012 0.000 0.976 606 E CB 0.000 29.704 29.700 0.007 0.000 0.812 612 F N 0.137 120.087 119.950 -0.000 0.000 2.658 612 F HA 0.333 4.860 4.527 -0.000 0.000 0.293 612 F C 0.520 176.320 175.800 -0.000 0.000 0.986 612 F CA -0.251 57.749 58.000 -0.000 0.000 1.182 612 F CB 0.842 39.842 39.000 -0.000 0.000 0.965 612 F HN -0.169 nan 8.300 nan 0.000 0.659 613 L N 4.034 125.373 121.223 0.193 0.000 2.292 613 L HA 0.522 4.862 4.340 -0.000 0.000 0.284 613 L C -2.281 174.624 176.870 0.058 0.000 1.065 613 L CA -1.942 52.962 54.840 0.107 0.000 0.806 613 L CB 0.177 42.292 42.059 0.093 0.000 1.175 613 L HN -0.177 nan 8.230 nan 0.000 0.431 614 P HA 0.115 nan 4.420 nan 0.000 0.271 614 P C -0.857 176.455 177.300 0.020 0.000 1.216 614 P CA -0.185 62.928 63.100 0.023 0.000 0.771 614 P CB 0.552 32.264 31.700 0.020 0.000 0.864 615 E N 0.717 120.925 120.200 0.013 0.000 2.404 615 E HA 0.151 4.501 4.350 -0.000 0.000 0.261 615 E C 0.587 177.193 176.600 0.010 0.000 1.074 615 E CA -0.224 56.182 56.400 0.011 0.000 0.917 615 E CB 0.370 30.074 29.700 0.006 0.000 0.965 615 E HN 0.519 nan 8.360 nan 0.000 0.433 616 T N -0.577 113.982 114.554 0.009 0.000 2.868 616 T HA 0.168 4.518 4.350 -0.000 0.000 0.292 616 T C 0.300 175.003 174.700 0.005 0.000 1.028 616 T CA -0.760 61.345 62.100 0.008 0.000 1.059 616 T CB 1.043 69.915 68.868 0.008 0.000 0.991 616 T HN 0.320 nan 8.240 nan 0.000 0.531 617 E N 1.251 121.454 120.200 0.005 0.000 2.359 617 E HA 0.374 4.724 4.350 -0.000 0.000 0.255 617 E C -1.556 175.046 176.600 0.003 0.000 1.191 617 E CA -1.596 54.806 56.400 0.003 0.000 0.952 617 E CB -0.159 29.543 29.700 0.003 0.000 1.152 617 E HN 0.606 nan 8.360 nan 0.000 0.496 618 P HA 0.000 nan 4.420 nan 0.000 0.000 618 P CA 0.000 63.101 63.100 0.002 0.000 0.000 618 P CB 0.000 31.701 31.700 0.002 0.000 0.000