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 2qas_1_B DATA FIRST_RESID 6 DATA SEQUENCE HGAANDNFAE 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 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.332 175.328 0.007 0.000 0.993 6 H CA 0.000 56.052 56.048 0.007 0.000 1.023 6 H CB 0.000 29.767 29.762 0.009 0.000 1.292 7 G N 1.640 110.356 108.800 -0.141 0.000 2.452 7 G HA2 0.129 4.089 3.960 -0.000 0.000 0.275 7 G HA3 0.129 4.089 3.960 -0.000 0.000 0.275 7 G C 0.138 174.965 174.900 -0.122 0.000 1.131 7 G CA 0.384 45.384 45.100 -0.167 0.000 1.031 7 G HN 1.031 nan 8.290 nan 0.000 0.511 8 A N -0.098 122.620 122.820 -0.169 0.000 2.445 8 A HA 0.820 5.140 4.320 -0.000 0.000 0.242 8 A C 1.558 179.103 177.584 -0.066 0.000 1.075 8 A CA 0.897 52.884 52.037 -0.084 0.000 0.777 8 A CB 0.698 19.654 19.000 -0.073 0.000 1.013 8 A HN 2.011 nan 8.150 nan 0.000 0.493 9 A N 2.028 124.827 122.820 -0.036 0.000 1.997 9 A HA 0.093 4.413 4.320 -0.000 0.000 0.212 9 A C 1.060 178.632 177.584 -0.020 0.000 1.178 9 A CA 0.641 52.662 52.037 -0.027 0.000 0.698 9 A CB -0.415 18.576 19.000 -0.016 0.000 0.842 9 A HN 0.954 nan 8.150 nan 0.000 0.458 10 N N 1.238 119.930 118.700 -0.015 0.000 2.483 10 N HA 0.114 4.854 4.740 -0.000 0.000 0.269 10 N C -1.483 174.027 175.510 -0.000 0.000 1.209 10 N CA -0.380 52.667 53.050 -0.005 0.000 0.969 10 N CB 0.341 38.827 38.487 -0.000 0.000 1.173 10 N HN 0.006 nan 8.380 nan 0.000 0.475 11 D N -0.178 120.228 120.400 0.011 0.000 2.443 11 D HA 0.053 4.693 4.640 -0.000 0.000 0.239 11 D C 0.162 176.487 176.300 0.041 0.000 1.136 11 D CA 0.460 54.478 54.000 0.029 0.000 0.879 11 D CB 0.172 40.995 40.800 0.038 0.000 1.195 11 D HN 0.702 nan 8.370 nan 0.000 0.443 12 N N 1.075 119.816 118.700 0.070 0.000 2.471 12 N HA 0.032 4.771 4.740 -0.000 0.000 0.270 12 N C -1.394 174.198 175.510 0.136 0.000 1.490 12 N CA -0.507 52.587 53.050 0.073 0.000 0.850 12 N CB -0.155 38.358 38.487 0.042 0.000 1.411 12 N HN 0.323 nan 8.380 nan 0.000 0.488 13 F N 1.792 121.738 119.950 -0.007 0.000 2.467 13 F HA 0.556 5.083 4.527 0.000 0.000 0.362 13 F C 0.976 176.776 175.800 -0.001 0.000 1.090 13 F CA -0.832 57.166 58.000 -0.003 0.000 1.202 13 F CB 0.590 39.588 39.000 -0.004 0.000 1.113 13 F HN 0.130 nan 8.300 nan 0.000 0.541 14 A N 5.504 128.028 122.820 -0.493 0.000 2.429 14 A HA 0.376 4.696 4.320 -0.000 0.000 0.242 14 A C -0.173 177.005 177.584 -0.678 0.000 1.088 14 A CA -0.128 51.628 52.037 -0.468 0.000 0.784 14 A CB 0.388 19.194 19.000 -0.323 0.000 1.038 14 A HN 0.823 nan 8.150 nan 0.000 0.501 15 E N 0.000 119.985 120.200 -0.358 0.000 2.725 15 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 15 E CA 0.000 56.238 56.400 -0.270 0.000 0.976 15 E CB 0.000 29.599 29.700 -0.168 0.000 0.812 15 E HN 0.000 nan 8.360 nan 0.000 0.440