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 2qki_1_H DATA FIRST_RESID 1 DATA SEQUENCE IcVWQDWGAH RcT 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.050 176.117 -0.112 0.000 1.063 1 I CA 0.000 61.253 61.300 -0.079 0.000 1.566 1 I CB 0.000 37.973 38.000 -0.045 0.000 1.214 2 c N -0.884 117.610 118.600 -0.176 0.000 3.321 2 c HA 0.882 5.452 4.570 0.000 0.000 0.329 2 c C -0.779 173.119 174.090 -0.321 0.000 1.394 2 c CA -0.845 55.328 56.329 -0.259 0.000 1.291 2 c CB 1.710 43.993 42.510 -0.378 0.000 1.606 2 c HN 0.106 nan 8.230 nan 0.000 0.463 3 V N 0.419 120.125 119.914 -0.346 0.000 2.495 3 V HA 0.408 4.528 4.120 0.000 0.000 0.298 3 V C -0.902 174.997 176.094 -0.326 0.000 1.031 3 V CA -0.112 62.022 62.300 -0.278 0.000 0.871 3 V CB 1.470 33.162 31.823 -0.218 0.000 0.988 3 V HN 0.937 nan 8.190 nan 0.000 0.432 4 W N 5.447 126.709 121.300 -0.065 0.000 2.430 4 W HA 0.526 5.186 4.660 -0.001 0.000 0.380 4 W C 0.577 177.067 176.519 -0.047 0.000 1.045 4 W CA -0.109 57.207 57.345 -0.049 0.000 1.547 4 W CB 0.134 29.580 29.460 -0.023 0.000 1.554 4 W HN 0.682 nan 8.180 nan 0.000 0.378 5 Q N 0.226 120.067 119.800 0.069 0.000 2.578 5 Q HA 0.214 4.554 4.340 0.000 0.000 0.284 5 Q C -0.997 175.006 176.000 0.005 0.000 0.960 5 Q CA -0.977 54.856 55.803 0.050 0.000 0.809 5 Q CB 1.554 30.285 28.738 -0.011 0.000 1.462 5 Q HN 0.032 nan 8.270 nan 0.000 0.392 6 D N 1.890 122.380 120.400 0.151 0.000 2.690 6 D HA 0.206 4.847 4.640 0.000 0.000 0.236 6 D C -0.791 175.659 176.300 0.250 0.000 1.218 6 D CA 0.476 54.571 54.000 0.158 0.000 0.829 6 D CB 0.007 40.901 40.800 0.157 0.000 1.009 6 D HN 0.469 nan 8.370 nan 0.000 0.482 7 W N -1.010 120.304 121.300 0.023 0.000 3.066 7 W HA 0.510 5.170 4.660 0.000 0.000 0.330 7 W C -0.182 176.341 176.519 0.008 0.000 1.253 7 W CA -1.060 56.293 57.345 0.013 0.000 1.187 7 W CB 0.358 29.828 29.460 0.016 0.000 1.434 7 W HN 0.153 nan 8.180 nan 0.000 0.572 8 G N -0.452 108.355 108.800 0.012 0.000 2.675 8 G HA2 0.304 4.264 3.960 0.000 0.000 0.686 8 G HA3 0.304 4.264 3.960 0.000 0.000 0.686 8 G C 0.283 175.074 174.900 -0.182 0.000 1.215 8 G CA -0.084 44.871 45.100 -0.240 0.000 0.777 8 G HN 1.629 nan 8.290 nan 0.000 0.638 9 A N 0.303 123.024 122.820 -0.165 0.000 2.014 9 A HA 0.162 4.482 4.320 0.000 0.000 0.218 9 A C 1.333 178.645 177.584 -0.454 0.000 1.163 9 A CA 1.843 53.709 52.037 -0.286 0.000 0.652 9 A CB -0.246 18.556 19.000 -0.329 0.000 0.808 9 A HN 0.867 nan 8.150 nan 0.000 0.449 10 H N -0.803 118.146 119.070 -0.201 0.000 2.503 10 H HA 0.183 4.739 4.556 0.001 0.000 0.296 10 H C 0.209 175.362 175.328 -0.292 0.000 1.097 10 H CA -0.381 55.536 56.048 -0.218 0.000 1.055 10 H CB -0.173 29.470 29.762 -0.198 0.000 1.580 10 H HN 0.380 nan 8.280 nan 0.000 0.546 11 R N 0.900 121.257 120.500 -0.238 0.000 2.522 11 R HA 0.040 4.380 4.340 0.000 0.000 0.284 11 R C -0.222 175.886 176.300 -0.320 0.000 1.032 11 R CA -0.115 55.817 56.100 -0.280 0.000 1.049 11 R CB 0.326 30.498 30.300 -0.213 0.000 0.956 11 R HN 0.223 nan 8.270 nan 0.000 0.422 12 c N 3.458 121.753 118.600 -0.510 0.000 2.689 12 c HA 0.118 4.688 4.570 0.000 0.000 0.409 12 c C 0.880 174.683 174.090 -0.477 0.000 1.293 12 c CA 0.731 56.584 56.329 -0.793 0.000 2.136 12 c CB 0.103 41.389 42.510 -2.039 0.000 2.719 12 c HN 1.093 nan 8.230 nan 0.000 0.644 13 T N 0.000 114.341 114.554 -0.355 0.000 0.000 13 T HA 0.000 4.350 4.350 0.000 0.000 0.000 13 T CA 0.000 62.037 62.100 -0.104 0.000 0.000 13 T CB 0.000 68.907 68.868 0.065 0.000 0.000 13 T HN 0.000 nan 8.240 nan 0.000 0.000