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 1qyt_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 7.356 123.056 115.700 -0.000 0.000 3.456 26 S HA 0.104 4.574 4.470 -0.000 0.000 0.229 26 S C -0.211 174.389 174.600 -0.000 0.000 1.416 26 S CA -0.846 57.354 58.200 -0.000 0.000 1.197 26 S CB -0.965 62.235 63.200 -0.000 0.000 1.201 26 S HN 0.299 8.609 8.310 -0.000 0.000 0.479 27 N N -1.368 117.332 118.700 -0.000 0.000 1.942 27 N HA -0.492 4.248 4.740 -0.000 0.000 0.211 27 N C -0.584 174.926 175.510 -0.000 0.000 1.207 27 N CA 3.049 56.099 53.050 -0.000 0.000 3.569 27 N CB -1.360 37.127 38.487 -0.000 0.000 0.738 27 N HN 0.428 8.719 8.380 -0.000 0.089 0.356 28 K N 3.052 123.452 120.400 -0.000 0.000 2.569 28 K HA -0.354 3.966 4.320 -0.000 0.000 0.280 28 K C 1.402 178.002 176.600 -0.000 0.000 0.984 28 K CA 2.127 58.414 56.287 -0.000 0.000 1.064 28 K CB -0.229 32.270 32.500 -0.000 0.000 0.866 28 K HN -0.300 7.852 8.250 -0.000 0.098 0.492 29 G N 3.943 112.743 108.800 -0.000 0.000 2.498 29 G HA2 -0.373 3.619 3.960 -0.000 0.000 0.229 29 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.229 29 G C -0.453 174.447 174.900 -0.000 0.000 1.156 29 G CA 1.244 46.344 45.100 -0.000 0.000 0.680 29 G HN 0.235 8.525 8.290 -0.000 0.000 0.512 30 A N 1.210 124.030 122.820 -0.000 0.000 1.862 30 A HA 0.170 4.490 4.320 -0.000 0.000 0.211 30 A C 1.319 178.903 177.584 -0.000 0.000 1.220 30 A CA 1.739 53.776 52.037 -0.000 0.000 0.616 30 A CB 0.538 19.538 19.000 -0.000 0.000 0.878 30 A HN -0.208 7.751 8.150 -0.000 0.191 0.453 31 I N -3.398 117.172 120.570 -0.000 0.000 3.176 31 I HA -0.209 3.961 4.170 -0.000 0.000 0.275 31 I C -0.516 175.601 176.117 -0.000 0.000 1.298 31 I CA 2.041 63.341 61.300 -0.000 0.000 1.445 31 I CB -0.067 37.933 38.000 -0.000 0.000 1.075 31 I HN 0.252 8.328 8.210 -0.000 0.134 0.482 32 I N -2.207 118.363 120.570 -0.000 0.000 2.607 32 I HA 0.082 4.252 4.170 -0.000 0.000 0.290 32 I C -1.023 175.094 176.117 -0.000 0.000 1.129 32 I CA -0.800 60.500 61.300 -0.000 0.000 1.042 32 I CB 3.497 41.497 38.000 -0.000 0.000 1.242 32 I HN -0.681 7.439 8.210 -0.000 0.090 0.421 33 G N 6.438 115.238 108.800 -0.000 0.000 2.358 33 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.224 33 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.224 33 G C -0.481 174.419 174.900 -0.000 0.000 1.073 33 G CA 0.755 45.855 45.100 -0.000 0.000 0.635 33 G HN 0.081 8.371 8.290 -0.000 0.000 0.509 34 L N 1.005 122.228 121.223 -0.000 0.000 2.034 34 L HA 0.004 4.344 4.340 -0.000 0.000 0.203 34 L C 0.452 177.322 176.870 -0.000 0.000 1.074 34 L CA 1.916 56.756 54.840 -0.000 0.000 0.748 34 L CB 0.429 42.488 42.059 -0.000 0.000 0.905 34 L HN -0.327 7.818 8.230 -0.000 0.085 0.439 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