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 2nv7_1_C DATA FIRST_RESID 604 DATA SEQUENCE HKLVQLLTTT 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 604 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 604 H C 0.000 175.328 175.328 -0.000 0.000 0.993 604 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 604 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 605 K N 1.080 121.300 120.400 -0.302 0.000 2.057 605 K HA -0.027 4.293 4.320 0.000 0.000 0.206 605 K C 2.094 178.675 176.600 -0.031 0.000 1.050 605 K CA 1.568 57.791 56.287 -0.108 0.000 0.935 605 K CB 0.268 32.670 32.500 -0.163 0.000 0.715 605 K HN 0.018 nan 8.250 nan 0.000 0.439 606 L N 1.097 122.293 121.223 -0.044 0.000 2.027 606 L HA -0.131 4.209 4.340 0.000 0.000 0.206 606 L C 2.008 178.881 176.870 0.005 0.000 1.074 606 L CA 1.505 56.334 54.840 -0.018 0.000 0.745 606 L CB -0.350 41.696 42.059 -0.023 0.000 0.898 606 L HN -0.103 nan 8.230 nan 0.000 0.433 607 V N -0.219 119.706 119.914 0.018 0.000 2.407 607 V HA -0.315 3.805 4.120 0.000 0.000 0.248 607 V C 2.588 178.707 176.094 0.041 0.000 1.055 607 V CA 1.943 64.263 62.300 0.033 0.000 1.049 607 V CB -0.671 31.181 31.823 0.049 0.000 0.662 607 V HN 0.573 nan 8.190 nan 0.000 0.455 608 Q N -0.373 119.463 119.800 0.061 0.000 2.061 608 Q HA -0.179 4.161 4.340 0.000 0.000 0.204 608 Q C 2.278 178.298 176.000 0.033 0.000 0.984 608 Q CA 1.602 57.439 55.803 0.057 0.000 0.846 608 Q CB -0.264 28.524 28.738 0.084 0.000 0.902 608 Q HN 0.531 nan 8.270 nan 0.000 0.421 609 L N 0.192 121.431 121.223 0.026 0.000 2.217 609 L HA -0.130 4.210 4.340 0.000 0.000 0.211 609 L C 2.111 178.988 176.870 0.012 0.000 1.107 609 L CA 0.562 55.412 54.840 0.016 0.000 0.783 609 L CB -0.174 41.891 42.059 0.010 0.000 0.919 609 L HN 0.248 nan 8.230 nan 0.000 0.442 610 L N -0.538 120.692 121.223 0.012 0.000 2.395 610 L HA -0.077 4.263 4.340 0.000 0.000 0.218 610 L C 2.146 179.022 176.870 0.010 0.000 1.130 610 L CA 1.260 56.106 54.840 0.010 0.000 0.826 610 L CB -0.308 41.756 42.059 0.009 0.000 0.941 610 L HN 0.397 nan 8.230 nan 0.000 0.451 611 T N -5.245 109.318 114.554 0.013 0.000 3.054 611 T HA 0.124 4.474 4.350 0.000 0.000 0.255 611 T C 0.615 175.321 174.700 0.010 0.000 1.035 611 T CA 0.073 62.180 62.100 0.012 0.000 0.941 611 T CB -0.107 68.769 68.868 0.013 0.000 1.026 611 T HN 0.215 nan 8.240 nan 0.000 0.533 612 T N -0.995 113.566 114.554 0.011 0.000 2.907 612 T HA 0.748 5.098 4.350 0.000 0.000 0.290 612 T C -0.601 174.104 174.700 0.008 0.000 1.066 612 T CA -0.595 61.511 62.100 0.009 0.000 1.012 612 T CB 2.152 71.027 68.868 0.012 0.000 1.184 612 T HN 0.082 nan 8.240 nan 0.000 0.522 613 T N 0.000 114.558 114.554 0.006 0.000 3.816 613 T HA 0.000 4.350 4.350 0.000 0.000 0.228 613 T CA 0.000 62.103 62.100 0.005 0.000 1.349 613 T CB 0.000 68.871 68.868 0.004 0.000 0.612 613 T HN 0.000 nan 8.240 nan 0.000 0.658