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 1ugw_1_B 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 0.000 175.999 176.000 -0.001 0.000 1.003 3 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 3 Q CB 0.000 28.738 28.738 -0.001 0.000 1.108 4 S N -1.388 114.311 115.700 -0.001 0.000 2.704 4 S HA 0.783 5.253 4.470 -0.000 0.000 0.305 4 S C 1.059 175.659 174.600 -0.000 0.000 1.107 4 S CA 0.025 58.225 58.200 -0.001 0.000 0.993 4 S CB 1.608 64.807 63.200 -0.001 0.000 1.110 4 S HN 2.133 nan 8.310 nan 0.000 0.534 5 G N -0.070 108.730 108.800 -0.000 0.000 3.327 5 G HA2 0.320 4.280 3.960 -0.000 0.000 0.240 5 G HA3 0.320 4.280 3.960 -0.000 0.000 0.240 5 G C -0.011 174.890 174.900 0.000 0.000 1.222 5 G CA -0.285 44.816 45.100 0.000 0.000 0.871 5 G HN 0.652 nan 8.290 nan 0.000 0.525 6 I N 0.758 121.328 120.570 0.000 0.000 2.354 6 I HA 0.226 4.396 4.170 -0.000 0.000 0.292 6 I C 0.454 176.571 176.117 0.001 0.000 0.989 6 I CA -0.659 60.641 61.300 0.001 0.000 1.188 6 I CB 1.914 39.915 38.000 0.000 0.000 1.342 6 I HN -0.044 nan 8.210 nan 0.000 0.457 7 S N 5.299 120.999 115.700 0.002 0.000 2.572 7 S HA 0.165 4.635 4.470 -0.000 0.000 0.279 7 S C -0.241 174.360 174.600 0.002 0.000 1.341 7 S CA -0.122 58.080 58.200 0.002 0.000 1.043 7 S CB 0.554 63.755 63.200 0.003 0.000 0.887 7 S HN 0.568 nan 8.310 nan 0.000 0.516 8 Q N 1.325 121.127 119.800 0.002 0.000 2.297 8 Q HA 0.602 4.942 4.340 -0.000 0.000 0.268 8 Q C -0.943 175.060 176.000 0.004 0.000 1.045 8 Q CA -0.787 55.018 55.803 0.002 0.000 0.861 8 Q CB 2.214 30.953 28.738 0.001 0.000 1.344 8 Q HN 0.674 nan 8.270 nan 0.000 0.452 9 T N -0.094 114.463 114.554 0.005 0.000 2.894 9 T HA 0.290 4.640 4.350 -0.000 0.000 0.309 9 T C -0.761 173.943 174.700 0.008 0.000 1.208 9 T CA -0.617 61.488 62.100 0.008 0.000 1.016 9 T CB 1.594 70.468 68.868 0.010 0.000 1.192 9 T HN 0.286 nan 8.240 nan 0.000 0.491 10 V N 2.810 122.731 119.914 0.011 0.000 2.655 10 V HA 0.335 4.455 4.120 -0.000 0.000 0.300 10 V C -0.136 175.968 176.094 0.017 0.000 1.044 10 V CA 0.202 62.509 62.300 0.012 0.000 1.095 10 V CB 0.279 32.113 31.823 0.017 0.000 0.952 10 V HN 0.622 nan 8.190 nan 0.000 0.485 11 I N 5.361 125.936 120.570 0.010 0.000 2.478 11 I HA 0.471 4.641 4.170 -0.000 0.000 0.287 11 I C -0.488 175.628 176.117 -0.003 0.000 1.042 11 I CA -0.782 60.525 61.300 0.012 0.000 1.067 11 I CB 2.071 40.069 38.000 -0.002 0.000 1.233 11 I HN 0.466 nan 8.210 nan 0.000 0.431 12 V N 2.621 122.551 119.914 0.027 0.000 2.667 12 V HA 1.101 5.221 4.120 -0.000 0.000 0.308 12 V C 0.259 176.263 176.094 -0.150 0.000 1.048 12 V CA -0.099 62.192 62.300 -0.016 0.000 0.928 12 V CB 1.011 32.920 31.823 0.143 0.000 1.004 12 V HN 1.110 nan 8.190 nan 0.000 0.444 13 G N 3.169 111.630 108.800 -0.565 0.000 2.331 13 G HA2 0.193 4.153 3.960 -0.000 0.000 0.479 13 G HA3 0.193 4.153 3.960 -0.000 0.000 0.479 13 G C -2.865 171.717 174.900 -0.529 0.000 1.262 13 G CA -0.244 44.299 45.100 -0.928 0.000 1.029 13 G HN 1.107 nan 8.290 nan 0.000 0.487 14 P HA 0.617 nan 4.420 nan 0.000 0.281 14 P C -1.070 175.972 177.300 -0.431 0.000 1.264 14 P CA -0.496 62.416 63.100 -0.313 0.000 0.824 14 P CB 1.048 32.679 31.700 -0.113 0.000 1.092 15 W N -0.080 121.220 121.300 -0.000 0.000 2.587 15 W HA 0.486 5.146 4.660 -0.000 0.000 0.324 15 W C 0.476 176.995 176.519 -0.000 0.000 1.040 15 W CA 0.513 57.858 57.345 -0.000 0.000 1.222 15 W CB 1.927 31.387 29.460 -0.000 0.000 1.381 15 W HN 0.960 nan 8.180 nan 0.000 0.483 16 G N 0.959 109.870 108.800 0.185 0.000 2.250 16 G HA2 0.185 4.145 3.960 -0.000 0.000 0.196 16 G HA3 0.185 4.145 3.960 -0.000 0.000 0.196 16 G C -0.872 174.062 174.900 0.058 0.000 1.308 16 G CA -0.387 44.779 45.100 0.110 0.000 1.207 16 G HN 0.730 nan 8.290 nan 0.000 0.505 17 A N 0.713 123.556 122.820 0.039 0.000 2.483 17 A HA 0.551 4.871 4.320 -0.000 0.000 0.238 17 A C 1.052 178.638 177.584 0.004 0.000 1.070 17 A CA 1.273 53.322 52.037 0.020 0.000 0.770 17 A CB -0.125 18.884 19.000 0.016 0.000 1.008 17 A HN 1.391 nan 8.150 nan 0.000 0.497 18 K N 0.000 120.398 120.400 -0.004 0.000 2.780 18 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 18 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 18 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 18 K HN 0.000 nan 8.250 nan 0.000 0.543