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 1ku8_1_D DATA FIRST_RESID 3 DATA SEQUENCE QSGISQTVIV GPWGAK 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.000 176.000 -0.001 0.000 1.003 3 Q CA 0.000 55.803 55.803 -0.001 0.000 1.022 3 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 4 S N 0.109 115.809 115.700 -0.001 0.000 2.722 4 S HA 0.698 5.169 4.470 0.002 0.000 0.292 4 S C 0.870 175.470 174.600 0.000 0.000 1.135 4 S CA 0.074 58.273 58.200 -0.000 0.000 1.003 4 S CB 1.500 64.699 63.200 -0.001 0.000 1.067 4 S HN 0.759 nan 8.310 nan 0.000 0.546 5 G N -0.249 108.551 108.800 0.000 0.000 3.181 5 G HA2 0.292 4.253 3.960 0.002 0.000 0.219 5 G HA3 0.292 4.253 3.960 0.002 0.000 0.219 5 G C 0.047 174.948 174.900 0.001 0.000 1.182 5 G CA -0.266 44.834 45.100 0.001 0.000 0.791 5 G HN 0.655 nan 8.290 nan 0.000 0.537 6 I N 0.988 121.558 120.570 0.001 0.000 2.354 6 I HA 0.232 4.403 4.170 0.002 0.000 0.292 6 I C 0.498 176.616 176.117 0.002 0.000 0.989 6 I CA -0.629 60.672 61.300 0.001 0.000 1.188 6 I CB 1.931 39.931 38.000 0.001 0.000 1.342 6 I HN -0.044 nan 8.210 nan 0.000 0.457 7 S N 6.115 121.816 115.700 0.002 0.000 2.572 7 S HA 0.175 4.646 4.470 0.002 0.000 0.279 7 S C -0.301 174.301 174.600 0.003 0.000 1.341 7 S CA -0.350 57.852 58.200 0.003 0.000 1.043 7 S CB 0.521 63.723 63.200 0.003 0.000 0.887 7 S HN 0.677 nan 8.310 nan 0.000 0.516 8 Q N 1.685 121.487 119.800 0.003 0.000 2.445 8 Q HA 0.760 5.101 4.340 0.002 0.000 0.281 8 Q C -0.792 175.211 176.000 0.005 0.000 1.101 8 Q CA -1.005 54.800 55.803 0.004 0.000 0.833 8 Q CB 1.816 30.556 28.738 0.002 0.000 1.416 8 Q HN 0.628 nan 8.270 nan 0.000 0.451 9 T N -1.679 112.879 114.554 0.007 0.000 2.853 9 T HA 0.364 4.715 4.350 0.002 0.000 0.311 9 T C -0.863 173.844 174.700 0.011 0.000 1.307 9 T CA -0.602 61.504 62.100 0.010 0.000 1.019 9 T CB 1.535 70.410 68.868 0.012 0.000 1.264 9 T HN 0.464 nan 8.240 nan 0.000 0.497 10 V N 3.406 123.329 119.914 0.014 0.000 2.673 10 V HA 0.298 4.419 4.120 0.002 0.000 0.303 10 V C 0.209 176.316 176.094 0.022 0.000 1.046 10 V CA 0.370 62.680 62.300 0.016 0.000 1.126 10 V CB 0.059 31.895 31.823 0.021 0.000 0.934 10 V HN 0.693 nan 8.190 nan 0.000 0.487 11 I N 5.549 126.129 120.570 0.016 0.000 2.478 11 I HA 0.489 4.660 4.170 0.002 0.000 0.287 11 I C -0.432 175.691 176.117 0.010 0.000 1.042 11 I CA -0.750 60.562 61.300 0.020 0.000 1.067 11 I CB 2.038 40.041 38.000 0.006 0.000 1.233 11 I HN 0.476 nan 8.210 nan 0.000 0.431 12 V N 2.625 122.567 119.914 0.046 0.000 2.667 12 V HA 1.104 5.225 4.120 0.002 0.000 0.308 12 V C 0.233 176.260 176.094 -0.111 0.000 1.048 12 V CA -0.156 62.148 62.300 0.007 0.000 0.928 12 V CB 1.049 32.971 31.823 0.166 0.000 1.004 12 V HN 1.090 nan 8.190 nan 0.000 0.444 13 G N 3.021 111.498 108.800 -0.539 0.000 2.331 13 G HA2 0.211 4.172 3.960 0.002 0.000 0.479 13 G HA3 0.211 4.172 3.960 0.002 0.000 0.479 13 G C -3.009 171.577 174.900 -0.522 0.000 1.262 13 G CA -0.206 44.356 45.100 -0.897 0.000 1.029 13 G HN 1.055 nan 8.290 nan 0.000 0.487 14 P HA 0.631 nan 4.420 nan 0.000 0.280 14 P C -0.938 176.104 177.300 -0.431 0.000 1.272 14 P CA -0.495 62.421 63.100 -0.306 0.000 0.819 14 P CB 1.135 32.772 31.700 -0.105 0.000 1.122 15 W N -1.455 119.845 121.300 -0.000 0.000 2.706 15 W HA 0.440 5.100 4.660 -0.000 0.000 0.346 15 W C 0.776 177.295 176.519 -0.000 0.000 1.071 15 W CA 0.386 57.731 57.345 -0.000 0.000 1.206 15 W CB 1.977 31.437 29.460 -0.000 0.000 1.413 15 W HN 0.849 nan 8.180 nan 0.000 0.542 16 G N -0.056 108.878 108.800 0.224 0.000 2.307 16 G HA2 0.101 4.062 3.960 0.002 0.000 0.210 16 G HA3 0.101 4.062 3.960 0.002 0.000 0.210 16 G C -0.048 174.895 174.900 0.073 0.000 1.005 16 G CA 0.210 45.386 45.100 0.127 0.000 0.634 16 G HN 1.369 nan 8.290 nan 0.000 0.496 17 A N -1.814 121.036 122.820 0.051 0.000 5.501 17 A HA 0.679 5.000 4.320 0.002 0.000 0.138 17 A C -0.989 176.589 177.584 -0.011 0.000 1.060 17 A CA 1.027 53.075 52.037 0.019 0.000 1.240 17 A CB -0.112 18.899 19.000 0.018 0.000 2.117 17 A HN 1.072 nan 8.150 nan 0.000 1.016 18 K N 0.000 120.388 120.400 -0.020 0.000 2.780 18 K HA 0.000 4.321 4.320 0.002 0.000 0.191 18 K CA 0.000 56.260 56.287 -0.044 0.000 0.838 18 K CB 0.000 32.468 32.500 -0.053 0.000 1.064 18 K HN 0.000 nan 8.250 nan 0.000 0.543