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 2uw6_1_I 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 0.000 174.757 174.700 0.095 0.000 1.109 5 T CA 0.000 62.151 62.100 0.085 0.000 1.349 5 T CB 0.000 68.941 68.868 0.122 0.000 0.612 6 T N 0.364 114.979 114.554 0.101 0.000 2.821 6 T HA -0.034 4.318 4.350 0.002 0.000 0.267 6 T C 1.417 176.206 174.700 0.148 0.000 1.046 6 T CA 1.826 63.985 62.100 0.098 0.000 1.139 6 T CB -0.668 68.242 68.868 0.070 0.000 0.871 6 T HN 0.631 nan 8.240 nan 0.000 0.454 7 Y N 2.474 122.811 120.300 0.062 0.000 2.081 7 Y HA -0.150 4.401 4.550 0.001 0.000 0.280 7 Y C 2.537 178.520 175.900 0.137 0.000 1.163 7 Y CA 1.161 59.322 58.100 0.101 0.000 1.135 7 Y CB -0.823 37.674 38.460 0.062 0.000 0.970 7 Y HN 0.173 nan 8.280 nan 0.000 0.498 8 A N 0.080 122.900 122.820 -0.001 0.000 1.933 8 A HA -0.187 4.134 4.320 0.002 0.000 0.218 8 A C 1.927 179.455 177.584 -0.093 0.000 1.175 8 A CA 1.957 53.933 52.037 -0.101 0.000 0.628 8 A CB -0.798 18.224 19.000 0.036 0.000 0.814 8 A HN 0.594 nan 8.150 nan 0.000 0.444 9 D N -1.236 119.157 120.400 -0.012 0.000 2.144 9 D HA -0.099 4.542 4.640 0.002 0.000 0.200 9 D C 1.591 177.893 176.300 0.004 0.000 0.978 9 D CA 1.061 55.061 54.000 0.001 0.000 0.833 9 D CB -0.381 40.442 40.800 0.037 0.000 0.961 9 D HN 0.470 nan 8.370 nan 0.000 0.470 10 F N 1.766 121.644 119.950 -0.120 0.000 2.084 10 F HA -0.154 4.375 4.527 0.002 0.000 0.296 10 F C 2.087 177.786 175.800 -0.168 0.000 1.111 10 F CA 0.976 58.903 58.000 -0.121 0.000 1.224 10 F CB -0.218 38.719 39.000 -0.105 0.000 0.991 10 F HN -0.184 nan 8.300 nan 0.000 0.471 11 I N 0.850 121.211 120.570 -0.348 0.000 2.361 11 I HA -0.238 3.934 4.170 0.002 0.000 0.251 11 I C 2.546 178.468 176.117 -0.325 0.000 1.133 11 I CA 1.457 62.495 61.300 -0.436 0.000 1.413 11 I CB -2.179 35.533 38.000 -0.481 0.000 1.073 11 I HN 0.287 nan 8.210 nan 0.000 0.424 12 A N 0.451 123.128 122.820 -0.239 0.000 2.123 12 A HA -0.005 4.316 4.320 0.002 0.000 0.214 12 A C 1.592 179.075 177.584 -0.168 0.000 1.152 12 A CA 0.597 52.536 52.037 -0.164 0.000 0.728 12 A CB -0.420 18.517 19.000 -0.105 0.000 0.814 12 A HN 0.516 nan 8.150 nan 0.000 0.464 13 S N -0.979 114.588 115.700 -0.222 0.000 2.596 13 S HA 0.388 4.859 4.470 0.002 0.000 0.260 13 S C 1.085 175.562 174.600 -0.205 0.000 1.336 13 S CA 0.083 58.168 58.200 -0.191 0.000 0.993 13 S CB 1.064 64.152 63.200 -0.187 0.000 0.923 13 S HN 0.573 nan 8.310 nan 0.000 0.567 14 G N -0.042 108.673 108.800 -0.141 0.000 3.181 14 G HA2 0.169 4.130 3.960 0.002 0.000 0.219 14 G HA3 0.169 4.130 3.960 0.002 0.000 0.219 14 G C 0.645 175.472 174.900 -0.122 0.000 1.182 14 G CA -0.551 44.477 45.100 -0.119 0.000 0.791 14 G HN 0.645 nan 8.290 nan 0.000 0.537 15 R N 0.591 120.990 120.500 -0.168 0.000 2.727 15 R HA 0.103 4.444 4.340 0.002 0.000 0.410 15 R C 1.118 177.318 176.300 -0.167 0.000 1.101 15 R CA 0.378 56.412 56.100 -0.109 0.000 1.045 15 R CB -0.179 30.110 30.300 -0.019 0.000 1.380 15 R HN 0.293 nan 8.270 nan 0.000 0.587 16 T N -3.404 110.965 114.554 -0.308 0.000 3.060 16 T HA 0.151 4.502 4.350 0.002 0.000 0.249 16 T C 1.050 175.703 174.700 -0.078 0.000 1.079 16 T CA 0.134 62.048 62.100 -0.309 0.000 1.013 16 T CB 0.643 69.216 68.868 -0.492 0.000 0.975 16 T HN 0.192 nan 8.240 nan 0.000 0.518 17 G N 0.899 109.661 108.800 -0.064 0.000 2.532 17 G HA2 0.537 4.499 3.960 0.002 0.000 0.291 17 G HA3 0.537 4.499 3.960 0.002 0.000 0.291 17 G C -0.569 174.333 174.900 0.004 0.000 1.349 17 G CA -1.346 43.740 45.100 -0.023 0.000 1.038 17 G HN 0.376 nan 8.290 nan 0.000 0.518 18 R N -0.009 120.495 120.500 0.006 0.000 2.484 18 R HA 0.160 4.502 4.340 0.002 0.000 0.293 18 R C -0.070 176.234 176.300 0.007 0.000 1.023 18 R CA 0.275 56.383 56.100 0.013 0.000 1.037 18 R CB 0.565 30.872 30.300 0.010 0.000 0.951 18 R HN 0.337 nan 8.270 nan 0.000 0.418 19 R N 2.305 122.813 120.500 0.013 0.000 2.312 19 R HA 0.181 4.522 4.340 0.002 0.000 0.311 19 R C -0.268 176.028 176.300 -0.006 0.000 1.004 19 R CA -0.720 55.383 56.100 0.005 0.000 0.902 19 R CB 0.788 31.098 30.300 0.016 0.000 1.073 19 R HN 0.485 nan 8.270 nan 0.000 0.457 20 N N 1.310 119.998 118.700 -0.020 0.000 2.530 20 N HA 0.140 4.881 4.740 0.002 0.000 0.273 20 N C -0.232 175.243 175.510 -0.058 0.000 1.173 20 N CA -0.133 52.897 53.050 -0.034 0.000 0.967 20 N CB 1.209 39.670 38.487 -0.043 0.000 1.109 20 N HN 0.630 nan 8.380 nan 0.000 0.453 21 A N 1.513 124.299 122.820 -0.058 0.000 2.483 21 A HA 0.298 4.619 4.320 0.002 0.000 0.238 21 A C 0.665 178.130 177.584 -0.199 0.000 1.070 21 A CA -0.310 51.679 52.037 -0.079 0.000 0.770 21 A CB -0.349 18.632 19.000 -0.032 0.000 1.008 21 A HN 0.711 nan 8.150 nan 0.000 0.497 22 I N -0.411 120.046 120.570 -0.188 0.000 2.970 22 I HA 0.706 4.878 4.170 0.002 0.000 0.310 22 I C 0.673 176.652 176.117 -0.231 0.000 1.010 22 I CA -0.206 60.917 61.300 -0.295 0.000 1.228 22 I CB 0.849 38.767 38.000 -0.137 0.000 1.433 22 I HN 0.945 nan 8.210 nan 0.000 0.573 23 H N -0.510 118.562 119.070 0.003 0.000 5.194 23 H HA 0.438 4.995 4.556 0.002 0.000 0.204 23 H C -1.106 174.223 175.328 0.002 0.000 1.296 23 H CA -0.788 55.262 56.048 0.003 0.000 0.194 23 H CB 0.064 29.828 29.762 0.003 0.000 1.611 23 H HN 0.558 nan 8.280 nan 0.000 0.340 24 D N 0.000 120.572 120.400 0.286 0.000 0.000 24 D HA 0.000 4.641 4.640 0.002 0.000 0.000 24 D CA 0.000 54.071 54.000 0.118 0.000 0.000 24 D CB 0.000 40.807 40.800 0.012 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000