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 2uzt_1_B DATA FIRST_RESID 5 DATA SEQUENCE TTYADFIASG RTGRRNAIHD 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.761 174.700 0.101 0.000 1.109 5 T CA 0.000 62.154 62.100 0.089 0.000 1.349 5 T CB 0.000 68.944 68.868 0.126 0.000 0.612 6 T N 0.436 115.051 114.554 0.103 0.000 2.821 6 T HA -0.045 4.304 4.350 -0.002 0.000 0.267 6 T C 1.408 176.194 174.700 0.144 0.000 1.046 6 T CA 1.824 63.982 62.100 0.097 0.000 1.139 6 T CB -0.663 68.245 68.868 0.067 0.000 0.871 6 T HN 0.639 nan 8.240 nan 0.000 0.454 7 Y N 2.459 122.799 120.300 0.067 0.000 2.097 7 Y HA -0.118 4.432 4.550 -0.001 0.000 0.282 7 Y C 2.567 178.549 175.900 0.137 0.000 1.152 7 Y CA 1.141 59.306 58.100 0.109 0.000 1.136 7 Y CB -0.815 37.687 38.460 0.070 0.000 0.975 7 Y HN 0.174 nan 8.280 nan 0.000 0.498 8 A N 0.274 123.144 122.820 0.082 0.000 1.908 8 A HA -0.217 4.102 4.320 -0.002 0.000 0.218 8 A C 1.945 179.492 177.584 -0.062 0.000 1.181 8 A CA 2.082 54.106 52.037 -0.022 0.000 0.627 8 A CB -0.900 18.151 19.000 0.084 0.000 0.818 8 A HN 0.605 nan 8.150 nan 0.000 0.445 9 D N -1.293 119.112 120.400 0.008 0.000 2.144 9 D HA -0.110 4.529 4.640 -0.002 0.000 0.200 9 D C 1.590 177.901 176.300 0.018 0.000 0.978 9 D CA 1.098 55.106 54.000 0.013 0.000 0.833 9 D CB -0.381 40.445 40.800 0.043 0.000 0.961 9 D HN 0.473 nan 8.370 nan 0.000 0.470 10 F N 1.708 121.579 119.950 -0.132 0.000 2.084 10 F HA -0.136 4.391 4.527 -0.001 0.000 0.296 10 F C 2.078 177.768 175.800 -0.182 0.000 1.111 10 F CA 0.859 58.776 58.000 -0.139 0.000 1.224 10 F CB -0.240 38.678 39.000 -0.138 0.000 0.991 10 F HN -0.186 nan 8.300 nan 0.000 0.471 11 I N 0.769 121.104 120.570 -0.393 0.000 2.454 11 I HA -0.213 3.956 4.170 -0.002 0.000 0.254 11 I C 2.367 178.292 176.117 -0.319 0.000 1.156 11 I CA 1.432 62.454 61.300 -0.463 0.000 1.433 11 I CB -2.073 35.633 38.000 -0.491 0.000 1.082 11 I HN 0.277 nan 8.210 nan 0.000 0.432 12 A N 0.170 122.853 122.820 -0.228 0.000 2.251 12 A HA 0.079 4.398 4.320 -0.002 0.000 0.209 12 A C 1.384 178.877 177.584 -0.151 0.000 1.187 12 A CA 0.322 52.269 52.037 -0.151 0.000 0.823 12 A CB -0.314 18.632 19.000 -0.091 0.000 0.846 12 A HN 0.466 nan 8.150 nan 0.000 0.486 13 S N -1.381 114.189 115.700 -0.218 0.000 2.669 13 S HA 0.482 4.951 4.470 -0.002 0.000 0.270 13 S C 1.000 175.481 174.600 -0.198 0.000 1.225 13 S CA 0.094 58.186 58.200 -0.180 0.000 0.991 13 S CB 1.330 64.428 63.200 -0.170 0.000 0.987 13 S HN 0.500 nan 8.310 nan 0.000 0.552 14 G N -0.111 108.611 108.800 -0.130 0.000 3.314 14 G HA2 0.178 4.137 3.960 -0.002 0.000 0.238 14 G HA3 0.178 4.137 3.960 -0.002 0.000 0.238 14 G C 0.616 175.449 174.900 -0.111 0.000 1.184 14 G CA -0.530 44.505 45.100 -0.110 0.000 0.806 14 G HN 0.634 nan 8.290 nan 0.000 0.536 15 R N 0.606 121.011 120.500 -0.158 0.000 2.767 15 R HA 0.107 4.446 4.340 -0.002 0.000 0.377 15 R C 1.287 177.474 176.300 -0.188 0.000 1.151 15 R CA 0.400 56.437 56.100 -0.105 0.000 1.046 15 R CB 0.294 30.595 30.300 0.000 0.000 1.404 15 R HN 0.329 nan 8.270 nan 0.000 0.580 16 T N -3.894 110.478 114.554 -0.303 0.000 3.022 16 T HA 0.141 4.490 4.350 -0.002 0.000 0.250 16 T C 1.068 175.709 174.700 -0.098 0.000 1.060 16 T CA 0.045 61.941 62.100 -0.341 0.000 1.013 16 T CB 0.699 69.272 68.868 -0.491 0.000 0.982 16 T HN 0.181 nan 8.240 nan 0.000 0.508 17 G N 0.978 109.736 108.800 -0.070 0.000 2.525 17 G HA2 0.511 4.470 3.960 -0.002 0.000 0.287 17 G HA3 0.511 4.470 3.960 -0.002 0.000 0.287 17 G C -0.529 174.375 174.900 0.007 0.000 1.350 17 G CA -1.282 43.803 45.100 -0.026 0.000 1.039 17 G HN 0.390 nan 8.290 nan 0.000 0.513 18 R N 0.014 120.519 120.500 0.009 0.000 2.484 18 R HA 0.104 4.443 4.340 -0.002 0.000 0.293 18 R C -0.141 176.170 176.300 0.019 0.000 1.023 18 R CA 0.307 56.418 56.100 0.018 0.000 1.037 18 R CB 0.523 30.830 30.300 0.012 0.000 0.951 18 R HN 0.331 nan 8.270 nan 0.000 0.418 19 R N 2.692 123.210 120.500 0.029 0.000 2.202 19 R HA 0.102 4.441 4.340 -0.002 0.000 0.334 19 R C -0.431 175.886 176.300 0.028 0.000 1.036 19 R CA -0.586 55.533 56.100 0.031 0.000 0.878 19 R CB 0.616 30.943 30.300 0.045 0.000 1.067 19 R HN 0.512 nan 8.270 nan 0.000 0.457 20 N N 1.302 120.018 118.700 0.026 0.000 2.492 20 N HA 0.101 4.840 4.740 -0.002 0.000 0.262 20 N C -0.185 175.351 175.510 0.044 0.000 1.202 20 N CA 0.160 53.227 53.050 0.027 0.000 0.926 20 N CB 0.878 39.381 38.487 0.027 0.000 1.078 20 N HN 0.623 nan 8.380 nan 0.000 0.454 21 A N 1.958 124.805 122.820 0.044 0.000 2.346 21 A HA 0.451 4.770 4.320 -0.002 0.000 0.252 21 A C 0.278 177.934 177.584 0.121 0.000 1.089 21 A CA -0.516 51.558 52.037 0.062 0.000 0.797 21 A CB -0.094 18.935 19.000 0.049 0.000 1.047 21 A HN 0.762 nan 8.150 nan 0.000 0.494 22 I N -0.630 120.012 120.570 0.119 0.000 2.377 22 I HA 0.507 4.676 4.170 -0.002 0.000 0.293 22 I C 0.646 176.863 176.117 0.166 0.000 0.987 22 I CA -0.848 60.542 61.300 0.150 0.000 1.185 22 I CB 1.213 39.233 38.000 0.035 0.000 1.341 22 I HN 0.869 nan 8.210 nan 0.000 0.455 23 H N 3.478 122.550 119.070 0.003 0.000 2.332 23 H HA 0.363 4.918 4.556 -0.002 0.000 0.316 23 H C -0.277 175.052 175.328 0.002 0.000 1.069 23 H CA 0.152 56.202 56.048 0.003 0.000 1.484 23 H CB 0.010 29.774 29.762 0.002 0.000 1.496 23 H HN 0.737 nan 8.280 nan 0.000 0.623 24 D N 0.000 120.089 120.400 -0.518 0.000 0.000 24 D HA 0.000 4.639 4.640 -0.002 0.000 0.000 24 D CA 0.000 53.825 54.000 -0.291 0.000 0.000 24 D CB 0.000 40.730 40.800 -0.117 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000