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 2g47_1_D DATA FIRST_RESID 1 DATA SEQUENCE DAEXXXXXXX XXXXXKLVFF AED 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.302 176.300 0.004 0.000 2.045 1 D CA 0.000 54.002 54.000 0.004 0.000 0.868 1 D CB 0.000 40.802 40.800 0.004 0.000 0.688 2 A N 0.157 122.979 122.820 0.004 0.000 2.363 2 A HA 0.394 4.714 4.320 -0.000 0.000 0.270 2 A C 0.637 178.224 177.584 0.006 0.000 1.121 2 A CA -0.319 51.721 52.037 0.005 0.000 0.800 2 A CB 0.431 19.433 19.000 0.004 0.000 1.052 2 A HN 0.454 nan 8.150 nan 0.000 0.493 17 L N -0.269 120.984 121.223 0.050 0.000 2.376 17 L HA 0.823 5.163 4.340 -0.000 0.000 0.258 17 L C -0.628 176.236 176.870 -0.010 0.000 1.013 17 L CA -1.094 53.728 54.840 -0.031 0.000 0.822 17 L CB 1.766 43.744 42.059 -0.136 0.000 1.388 17 L HN 0.366 nan 8.230 nan 0.000 0.413 18 V N -1.113 118.746 119.914 -0.091 0.000 2.398 18 V HA 0.589 4.709 4.120 -0.000 0.000 0.286 18 V C -0.419 175.625 176.094 -0.084 0.000 1.026 18 V CA -0.378 61.933 62.300 0.017 0.000 0.868 18 V CB 0.954 32.798 31.823 0.035 0.000 0.982 18 V HN 0.665 nan 8.190 nan 0.000 0.443 19 F N 2.711 122.693 119.950 0.053 0.000 2.457 19 F HA 0.547 5.074 4.527 -0.000 0.000 0.330 19 F C 0.976 176.859 175.800 0.137 0.000 1.069 19 F CA -0.591 57.462 58.000 0.088 0.000 1.009 19 F CB 1.215 40.252 39.000 0.061 0.000 1.276 19 F HN 0.550 nan 8.300 nan 0.000 0.492 20 F N 1.211 121.301 119.950 0.234 0.000 2.187 20 F HA 0.382 4.909 4.527 0.000 0.000 0.295 20 F C 0.630 176.500 175.800 0.117 0.000 1.091 20 F CA 0.741 58.818 58.000 0.127 0.000 1.308 20 F CB -0.264 38.791 39.000 0.093 0.000 1.030 20 F HN 0.267 nan 8.300 nan 0.000 0.487 21 A N -0.205 122.634 122.820 0.032 0.000 2.572 21 A HA 0.409 4.729 4.320 -0.000 0.000 0.295 21 A C -0.853 176.695 177.584 -0.059 0.000 1.072 21 A CA -0.696 51.265 52.037 -0.127 0.000 0.691 21 A CB 0.723 19.613 19.000 -0.183 0.000 1.291 21 A HN 0.131 nan 8.150 nan 0.000 0.404 22 E N 1.605 121.742 120.200 -0.105 0.000 1.996 22 E HA 0.179 4.529 4.350 -0.000 0.000 0.280 22 E C -0.688 175.835 176.600 -0.128 0.000 1.092 22 E CA -0.329 55.986 56.400 -0.140 0.000 0.862 22 E CB 0.435 30.068 29.700 -0.112 0.000 1.066 22 E HN 0.570 nan 8.360 nan 0.000 0.396 23 D N 0.000 120.303 120.400 -0.161 0.000 6.856 23 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 23 D CA 0.000 53.926 54.000 -0.123 0.000 0.868 23 D CB 0.000 40.725 40.800 -0.126 0.000 0.688 23 D HN 0.000 nan 8.370 nan 0.000 0.683