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 2xl3_1_E DATA FIRST_RESID 6 DATA SEQUENCE EEVDVTSVD 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 6 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 6 E C 0.000 176.600 176.600 -0.000 0.000 1.382 6 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 6 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 7 E N 1.891 122.091 120.200 -0.000 0.000 2.542 7 E HA 0.338 4.688 4.350 -0.000 0.000 0.298 7 E C -0.696 175.904 176.600 -0.000 0.000 0.980 7 E CA -0.618 55.782 56.400 -0.000 0.000 0.792 7 E CB 1.287 30.987 29.700 -0.000 0.000 1.463 7 E HN 0.441 8.801 8.360 -0.000 0.000 0.389 8 V N 1.030 120.944 119.914 -0.000 0.000 3.369 8 V HA 0.799 4.919 4.120 -0.000 0.000 0.309 8 V C -0.567 175.527 176.094 -0.000 0.000 1.069 8 V CA -0.278 62.022 62.300 -0.000 0.000 1.042 8 V CB 1.843 33.666 31.823 -0.000 0.000 1.192 8 V HN 0.696 8.886 8.190 -0.000 0.000 0.447 9 D N -0.245 120.155 120.400 -0.000 0.000 2.763 9 D HA 0.457 5.097 4.640 -0.000 0.000 0.235 9 D C -0.120 176.180 176.300 -0.000 0.000 1.334 9 D CA 0.028 54.028 54.000 -0.000 0.000 0.950 9 D CB 1.855 42.655 40.800 -0.000 0.000 1.433 9 D HN 0.793 9.163 8.370 -0.000 0.000 0.580 10 V N 1.472 121.386 119.914 -0.000 0.000 3.528 10 V HA 0.276 4.396 4.120 -0.000 0.000 0.294 10 V C 1.016 177.110 176.094 -0.000 0.000 1.404 10 V CA 1.003 63.303 62.300 -0.000 0.000 1.065 10 V CB -0.114 31.709 31.823 -0.000 0.000 0.904 10 V HN 0.669 8.859 8.190 -0.000 0.000 0.435 11 T N -3.830 110.724 114.554 -0.000 0.000 2.987 11 T HA 0.203 4.553 4.350 -0.000 0.000 0.248 11 T C 1.097 175.797 174.700 -0.000 0.000 0.997 11 T CA 0.805 62.905 62.100 -0.000 0.000 1.013 11 T CB 0.021 68.889 68.868 -0.000 0.000 1.077 11 T HN 0.385 8.625 8.240 -0.000 0.000 0.483 12 S N 1.899 117.599 115.700 -0.000 0.000 2.549 12 S HA 0.337 4.807 4.470 -0.000 0.000 0.279 12 S C 0.690 175.290 174.600 -0.000 0.000 1.321 12 S CA -0.339 57.861 58.200 -0.000 0.000 1.054 12 S CB 0.738 63.938 63.200 -0.000 0.000 0.899 12 S HN 0.659 8.969 8.310 -0.000 0.000 0.497 13 V N 1.649 121.563 119.914 -0.000 0.000 2.887 13 V HA 0.409 4.529 4.120 -0.000 0.000 0.370 13 V C 0.006 176.100 176.094 -0.000 0.000 1.322 13 V CA -0.895 61.405 62.300 -0.000 0.000 1.267 13 V CB -0.705 31.119 31.823 -0.000 0.000 1.344 13 V HN 0.629 8.819 8.190 -0.000 0.000 0.573 14 D N 0.000 120.400 120.400 -0.000 0.000 6.856 14 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 14 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 14 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 14 D HN 0.000 8.370 8.370 -0.000 0.000 0.683