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 2ci9_1_M DATA FIRST_RESID 470 DATA SEQUENCE EEHIXDEVAA DP 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 470 E HA 0.000 nan 4.350 nan 0.000 0.291 470 E C 0.000 176.608 176.600 0.014 0.000 1.382 470 E CA 0.000 56.394 56.400 -0.009 0.000 0.976 470 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 471 E N 1.892 122.097 120.200 0.008 0.000 2.299 471 E HA 0.009 4.359 4.350 0.000 0.000 0.193 471 E C -0.171 176.526 176.600 0.163 0.000 0.998 471 E CA 0.250 56.687 56.400 0.061 0.000 0.851 471 E CB 0.062 29.793 29.700 0.051 0.000 0.795 471 E HN 0.498 nan 8.360 nan 0.000 0.492 472 H N 1.025 120.095 119.070 -0.000 0.000 3.015 472 H HA 0.078 4.634 4.556 -0.000 0.000 0.268 472 H C 0.098 175.426 175.328 -0.000 0.000 1.113 472 H CA -0.681 55.367 56.048 -0.000 0.000 1.479 472 H CB 0.507 30.269 29.762 -0.000 0.000 1.493 472 H HN -0.012 nan 8.280 nan 0.000 0.486 476 E N 0.819 121.019 120.200 -0.001 0.000 2.316 476 E HA 0.273 4.623 4.350 0.000 0.000 0.275 476 E C -0.136 176.463 176.600 -0.001 0.000 1.029 476 E CA -0.331 56.069 56.400 -0.000 0.000 0.871 476 E CB 1.652 31.352 29.700 0.000 0.000 1.022 476 E HN 0.120 nan 8.360 nan 0.000 0.418 477 V N 2.581 122.495 119.914 -0.000 0.000 2.555 477 V HA 0.162 4.282 4.120 0.000 0.000 0.286 477 V C 0.704 176.797 176.094 -0.001 0.000 1.044 477 V CA -0.442 61.858 62.300 -0.001 0.000 1.026 477 V CB 1.090 32.912 31.823 -0.000 0.000 0.981 477 V HN 0.764 nan 8.190 nan 0.000 0.480 478 A N 4.667 127.486 122.820 -0.001 0.000 2.483 478 A HA 0.601 4.921 4.320 0.000 0.000 0.238 478 A C 0.746 178.329 177.584 -0.000 0.000 1.070 478 A CA 0.353 52.389 52.037 -0.001 0.000 0.770 478 A CB 0.115 19.114 19.000 -0.001 0.000 1.008 478 A HN 1.350 nan 8.150 nan 0.000 0.497 479 A N 1.860 124.680 122.820 -0.000 0.000 2.346 479 A HA 0.447 4.767 4.320 0.000 0.000 0.252 479 A C 0.063 177.646 177.584 -0.000 0.000 1.089 479 A CA -0.435 51.602 52.037 -0.000 0.000 0.797 479 A CB -0.069 18.931 19.000 0.000 0.000 1.047 479 A HN 0.838 nan 8.150 nan 0.000 0.494 480 D N 1.458 121.858 120.400 -0.000 0.000 2.472 480 D HA 0.334 4.974 4.640 0.000 0.000 0.237 480 D C -1.397 174.903 176.300 -0.000 0.000 1.141 480 D CA -0.138 53.862 54.000 -0.000 0.000 0.875 480 D CB -0.319 40.481 40.800 -0.000 0.000 1.192 480 D HN 0.340 nan 8.370 nan 0.000 0.450 481 P HA 0.000 nan 4.420 nan 0.000 0.216 481 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 481 P CB 0.000 31.700 31.700 -0.000 0.000 0.726