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 1x7b_1_D 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 1.757 122.219 120.400 0.104 0.000 2.026 605 K HA -0.072 4.248 4.320 0.000 0.000 0.208 605 K C 1.864 178.496 176.600 0.053 0.000 1.048 605 K CA 1.236 57.557 56.287 0.056 0.000 0.929 605 K CB -0.075 32.448 32.500 0.038 0.000 0.713 605 K HN 0.333 nan 8.250 nan 0.000 0.439 606 L N 0.248 121.505 121.223 0.055 0.000 2.012 606 L HA -0.143 4.197 4.340 0.000 0.000 0.210 606 L C 1.975 178.869 176.870 0.040 0.000 1.073 606 L CA 1.674 56.535 54.840 0.036 0.000 0.748 606 L CB -0.731 41.340 42.059 0.021 0.000 0.891 606 L HN 0.073 nan 8.230 nan 0.000 0.431 607 V N -0.409 119.544 119.914 0.066 0.000 2.407 607 V HA -0.328 3.792 4.120 0.000 0.000 0.248 607 V C 2.596 178.721 176.094 0.052 0.000 1.055 607 V CA 2.005 64.344 62.300 0.066 0.000 1.049 607 V CB -0.667 31.226 31.823 0.118 0.000 0.662 607 V HN 0.580 nan 8.190 nan 0.000 0.455 608 Q N -0.505 119.326 119.800 0.051 0.000 2.050 608 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 608 Q C 2.329 178.341 176.000 0.020 0.000 0.980 608 Q CA 1.608 57.428 55.803 0.028 0.000 0.840 608 Q CB -0.248 28.502 28.738 0.019 0.000 0.898 608 Q HN 0.533 nan 8.270 nan 0.000 0.424 609 L N 0.275 121.511 121.223 0.021 0.000 2.131 609 L HA -0.191 4.149 4.340 0.000 0.000 0.210 609 L C 2.225 179.103 176.870 0.013 0.000 1.092 609 L CA 0.809 55.657 54.840 0.015 0.000 0.759 609 L CB -0.253 41.814 42.059 0.014 0.000 0.903 609 L HN 0.263 nan 8.230 nan 0.000 0.435 610 L N -0.893 120.340 121.223 0.016 0.000 2.240 610 L HA -0.112 4.228 4.340 0.000 0.000 0.211 610 L C 2.358 179.235 176.870 0.012 0.000 1.106 610 L CA 1.631 56.479 54.840 0.013 0.000 0.793 610 L CB -0.333 41.734 42.059 0.014 0.000 0.927 610 L HN 0.478 nan 8.230 nan 0.000 0.446 611 T N -8.326 106.237 114.554 0.015 0.000 2.989 611 T HA 0.010 4.360 4.350 0.000 0.000 0.250 611 T C 1.491 176.197 174.700 0.010 0.000 0.981 611 T CA 0.236 62.344 62.100 0.013 0.000 0.980 611 T CB 0.192 69.070 68.868 0.016 0.000 1.133 611 T HN -0.115 nan 8.240 nan 0.000 0.489 612 T N 2.275 116.835 114.554 0.010 0.000 3.107 612 T HA 0.310 4.660 4.350 0.000 0.000 0.249 612 T C 0.164 174.867 174.700 0.005 0.000 1.096 612 T CA 0.368 62.472 62.100 0.007 0.000 1.012 612 T CB 0.038 68.909 68.868 0.005 0.000 0.977 612 T HN 0.481 nan 8.240 nan 0.000 0.527 613 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 0.006 0.000 0.612 613 T HN 0.000 nan 8.240 nan 0.000 0.658