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 1qxc_1_A DATA FIRST_RESID 25 DATA SEQUENCE GSNKGAIIGL M 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 25 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 25 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 25 G C 0.000 174.900 174.900 -0.000 0.000 0.946 25 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 26 S N 0.395 116.095 115.700 -0.000 0.000 3.214 26 S HA -0.002 4.468 4.470 -0.000 0.000 0.145 26 S C -1.435 173.165 174.600 -0.000 0.000 0.734 26 S CA 0.285 58.485 58.200 -0.000 0.000 0.772 26 S CB 0.168 63.368 63.200 -0.000 0.000 1.356 26 S HN -0.383 7.927 8.310 -0.000 0.000 0.573 27 N N 1.970 120.670 118.700 -0.000 0.000 2.414 27 N HA 0.068 4.808 4.740 -0.000 0.000 0.177 27 N C 1.068 176.578 175.510 -0.000 0.000 1.062 27 N CA 0.450 53.500 53.050 -0.000 0.000 0.890 27 N CB 0.541 39.028 38.487 -0.000 0.000 1.070 27 N HN 0.099 8.479 8.380 -0.000 0.000 0.454 28 K N -2.015 118.385 120.400 -0.000 0.000 2.335 28 K HA 0.188 4.508 4.320 -0.000 0.000 0.195 28 K C 0.791 177.391 176.600 -0.000 0.000 1.058 28 K CA 0.708 56.995 56.287 -0.000 0.000 0.988 28 K CB 0.682 33.182 32.500 -0.000 0.000 0.880 28 K HN -0.134 8.116 8.250 -0.000 0.000 0.513 29 G N -1.289 107.511 108.800 -0.000 0.000 2.510 29 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.212 29 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.212 29 G C -1.115 173.785 174.900 -0.000 0.000 1.151 29 G CA -0.151 44.949 45.100 -0.000 0.000 0.817 29 G HN -0.432 7.858 8.290 -0.000 0.000 0.534 30 A N -0.554 122.266 122.820 -0.000 0.000 1.478 30 A HA -0.293 4.178 4.320 -0.000 -0.150 0.209 30 A C -0.351 177.233 177.584 -0.000 0.000 1.187 30 A CA 0.254 52.291 52.037 -0.000 0.000 0.583 30 A CB -1.260 17.740 19.000 -0.000 0.000 1.272 30 A HN -0.226 7.806 8.150 -0.000 0.118 0.177 31 I N 3.411 123.981 120.570 -0.000 0.000 2.133 31 I HA -0.376 3.794 4.170 -0.000 0.000 0.238 31 I C 1.495 177.612 176.117 -0.000 0.000 1.074 31 I CA 2.257 63.557 61.300 -0.000 0.000 1.342 31 I CB 0.157 38.157 38.000 -0.000 0.000 1.053 31 I HN 0.326 8.536 8.210 -0.000 0.000 0.404 32 I N -1.256 119.314 120.570 -0.000 0.000 4.846 32 I HA 0.107 4.277 4.170 -0.000 0.000 0.181 32 I C -0.241 175.876 176.117 -0.000 0.000 1.569 32 I CA -0.216 61.084 61.300 -0.000 0.000 1.198 32 I CB 0.336 38.336 38.000 -0.000 0.000 1.741 32 I HN -0.623 7.587 8.210 -0.000 0.000 0.748 33 G N -0.357 108.443 108.800 -0.000 0.000 2.932 33 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.180 33 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.180 33 G C -0.969 173.931 174.900 -0.000 0.000 1.072 33 G CA -0.412 44.688 45.100 -0.000 0.000 0.997 33 G HN 0.082 8.372 8.290 -0.000 0.000 0.541 34 L N -1.446 119.777 121.223 -0.000 0.000 3.389 34 L HA -0.211 4.129 4.340 -0.000 0.000 0.644 34 L C 0.384 177.254 176.870 -0.000 0.000 1.039 34 L CA 0.613 55.453 54.840 -0.000 0.000 1.211 34 L CB -0.324 41.735 42.059 -0.000 0.000 1.459 34 L HN -0.217 8.013 8.230 -0.000 0.000 0.785 35 M N 0.000 119.600 119.600 -0.000 0.000 0.000 35 M HA 0.000 4.480 4.480 -0.000 0.000 0.000 35 M CA 0.000 55.300 55.300 -0.000 0.000 0.000 35 M CB 0.000 32.600 32.600 -0.000 0.000 0.000 35 M HN 0.000 8.290 8.290 -0.000 0.000 0.000