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 1ugx_1_B DATA FIRST_RESID 4 DATA SEQUENCE SGISQTVIVG PWGAK 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.600 174.600 -0.000 0.000 1.055 4 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 4 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 5 G N 0.019 108.819 108.800 -0.000 0.000 3.383 5 G HA2 0.463 4.423 3.960 0.000 0.000 0.251 5 G HA3 0.463 4.423 3.960 0.000 0.000 0.251 5 G C -0.117 174.783 174.900 0.001 0.000 1.203 5 G CA -0.202 44.898 45.100 0.000 0.000 0.852 5 G HN 0.634 nan 8.290 nan 0.000 0.531 6 I N 0.763 121.334 120.570 0.001 0.000 2.378 6 I HA 0.230 4.400 4.170 0.000 0.000 0.291 6 I C 0.454 176.572 176.117 0.001 0.000 0.992 6 I CA -0.684 60.616 61.300 0.001 0.000 1.154 6 I CB 1.949 39.949 38.000 0.001 0.000 1.315 6 I HN -0.024 nan 8.210 nan 0.000 0.448 7 S N 5.400 121.101 115.700 0.002 0.000 2.568 7 S HA 0.158 4.628 4.470 0.000 0.000 0.282 7 S C -0.244 174.357 174.600 0.002 0.000 1.338 7 S CA -0.107 58.094 58.200 0.002 0.000 1.045 7 S CB 0.506 63.708 63.200 0.003 0.000 0.873 7 S HN 0.565 nan 8.310 nan 0.000 0.516 8 Q N 1.529 121.330 119.800 0.002 0.000 2.301 8 Q HA 0.580 4.920 4.340 0.000 0.000 0.267 8 Q C -0.910 175.092 176.000 0.004 0.000 1.035 8 Q CA -0.781 55.024 55.803 0.002 0.000 0.856 8 Q CB 2.211 30.950 28.738 0.001 0.000 1.337 8 Q HN 0.664 nan 8.270 nan 0.000 0.450 9 T N 0.011 114.568 114.554 0.005 0.000 2.900 9 T HA 0.309 4.659 4.350 0.000 0.000 0.303 9 T C -0.590 174.115 174.700 0.008 0.000 1.142 9 T CA -0.624 61.481 62.100 0.008 0.000 1.007 9 T CB 1.617 70.491 68.868 0.011 0.000 1.156 9 T HN 0.284 nan 8.240 nan 0.000 0.490 10 V N 2.781 122.701 119.914 0.011 0.000 2.740 10 V HA 0.326 4.446 4.120 0.000 0.000 0.303 10 V C -0.104 176.000 176.094 0.016 0.000 1.054 10 V CA 0.179 62.486 62.300 0.012 0.000 1.106 10 V CB 0.283 32.116 31.823 0.016 0.000 0.957 10 V HN 0.635 nan 8.190 nan 0.000 0.486 11 I N 5.064 125.640 120.570 0.010 0.000 2.512 11 I HA 0.459 4.629 4.170 0.000 0.000 0.287 11 I C -0.514 175.602 176.117 -0.002 0.000 1.069 11 I CA -0.783 60.525 61.300 0.012 0.000 1.056 11 I CB 2.078 40.078 38.000 0.000 0.000 1.229 11 I HN 0.469 nan 8.210 nan 0.000 0.429 12 V N 2.649 122.580 119.914 0.027 0.000 2.581 12 V HA 1.102 5.222 4.120 0.000 0.000 0.303 12 V C 0.246 176.261 176.094 -0.132 0.000 1.041 12 V CA -0.089 62.201 62.300 -0.016 0.000 0.907 12 V CB 0.971 32.874 31.823 0.133 0.000 0.994 12 V HN 1.104 nan 8.190 nan 0.000 0.442 13 G N 3.367 111.856 108.800 -0.518 0.000 2.316 13 G HA2 0.234 4.194 3.960 0.000 0.000 0.349 13 G HA3 0.234 4.194 3.960 0.000 0.000 0.349 13 G C -2.980 171.620 174.900 -0.500 0.000 1.274 13 G CA -0.229 44.373 45.100 -0.830 0.000 1.018 13 G HN 1.073 nan 8.290 nan 0.000 0.486 14 P HA 0.614 nan 4.420 nan 0.000 0.281 14 P C -1.081 175.977 177.300 -0.403 0.000 1.264 14 P CA -0.500 62.429 63.100 -0.286 0.000 0.824 14 P CB 1.094 32.733 31.700 -0.102 0.000 1.092 15 W N 0.009 121.309 121.300 -0.000 0.000 2.573 15 W HA 0.481 5.141 4.660 -0.000 0.000 0.326 15 W C 0.530 177.049 176.519 -0.000 0.000 1.049 15 W CA 0.619 57.964 57.345 -0.000 0.000 1.220 15 W CB 1.896 31.356 29.460 -0.000 0.000 1.373 15 W HN 0.958 nan 8.180 nan 0.000 0.507 16 G N 0.981 109.893 108.800 0.188 0.000 2.301 16 G HA2 0.158 4.118 3.960 0.000 0.000 0.194 16 G HA3 0.158 4.118 3.960 0.000 0.000 0.194 16 G C -0.841 174.093 174.900 0.058 0.000 1.266 16 G CA -0.383 44.784 45.100 0.112 0.000 1.210 16 G HN 0.750 nan 8.290 nan 0.000 0.524 17 A N 0.258 123.102 122.820 0.039 0.000 2.445 17 A HA 0.603 4.923 4.320 0.000 0.000 0.242 17 A C 0.666 178.252 177.584 0.004 0.000 1.075 17 A CA 1.083 53.131 52.037 0.020 0.000 0.777 17 A CB 0.204 19.214 19.000 0.017 0.000 1.013 17 A HN 0.728 nan 8.150 nan 0.000 0.493 18 K N 0.000 120.397 120.400 -0.005 0.000 0.000 18 K HA 0.000 4.320 4.320 0.000 0.000 0.000 18 K CA 0.000 56.275 56.287 -0.019 0.000 0.000 18 K CB 0.000 32.486 32.500 -0.024 0.000 0.000 18 K HN 0.000 nan 8.250 nan 0.000 0.000