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 2uzw_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 0.000 174.762 174.700 0.104 0.000 1.109 5 T CA 0.000 62.156 62.100 0.093 0.000 1.349 5 T CB 0.000 68.950 68.868 0.137 0.000 0.612 6 T N 0.680 115.299 114.554 0.108 0.000 2.788 6 T HA -0.085 4.266 4.350 0.003 0.000 0.268 6 T C 1.409 176.208 174.700 0.165 0.000 1.044 6 T CA 1.987 64.153 62.100 0.109 0.000 1.139 6 T CB -0.681 68.235 68.868 0.080 0.000 0.867 6 T HN 0.672 nan 8.240 nan 0.000 0.454 7 Y N 2.344 122.693 120.300 0.082 0.000 2.165 7 Y HA -0.095 4.456 4.550 0.001 0.000 0.286 7 Y C 2.507 178.497 175.900 0.151 0.000 1.155 7 Y CA 1.014 59.191 58.100 0.128 0.000 1.164 7 Y CB -0.775 37.733 38.460 0.080 0.000 0.978 7 Y HN 0.177 nan 8.280 nan 0.000 0.513 8 A N 0.239 123.070 122.820 0.018 0.000 1.877 8 A HA -0.192 4.130 4.320 0.003 0.000 0.216 8 A C 1.981 179.509 177.584 -0.093 0.000 1.186 8 A CA 1.942 53.925 52.037 -0.090 0.000 0.620 8 A CB -1.000 18.020 19.000 0.034 0.000 0.822 8 A HN 0.532 nan 8.150 nan 0.000 0.443 9 D N -1.211 119.186 120.400 -0.005 0.000 2.190 9 D HA -0.153 4.489 4.640 0.003 0.000 0.200 9 D C 1.546 177.849 176.300 0.006 0.000 0.992 9 D CA 1.332 55.335 54.000 0.006 0.000 0.854 9 D CB -0.339 40.488 40.800 0.044 0.000 0.936 9 D HN 0.489 nan 8.370 nan 0.000 0.462 10 F N 1.155 121.034 119.950 -0.119 0.000 2.128 10 F HA -0.099 4.430 4.527 0.003 0.000 0.295 10 F C 2.014 177.715 175.800 -0.165 0.000 1.100 10 F CA 0.808 58.735 58.000 -0.120 0.000 1.260 10 F CB -0.123 38.822 39.000 -0.093 0.000 1.009 10 F HN -0.170 nan 8.300 nan 0.000 0.476 11 I N 1.059 121.337 120.570 -0.487 0.000 2.454 11 I HA -0.202 3.970 4.170 0.003 0.000 0.254 11 I C 2.541 178.442 176.117 -0.360 0.000 1.156 11 I CA 1.349 62.338 61.300 -0.518 0.000 1.433 11 I CB -2.278 35.446 38.000 -0.460 0.000 1.082 11 I HN 0.286 nan 8.210 nan 0.000 0.432 12 A N 0.561 123.222 122.820 -0.265 0.000 2.167 12 A HA 0.003 4.325 4.320 0.003 0.000 0.214 12 A C 1.583 179.064 177.584 -0.173 0.000 1.151 12 A CA 0.605 52.536 52.037 -0.177 0.000 0.735 12 A CB -0.400 18.531 19.000 -0.116 0.000 0.802 12 A HN 0.517 nan 8.150 nan 0.000 0.467 13 S N -1.488 114.070 115.700 -0.236 0.000 2.655 13 S HA 0.455 4.926 4.470 0.003 0.000 0.265 13 S C 1.259 175.747 174.600 -0.188 0.000 1.240 13 S CA 0.044 58.129 58.200 -0.191 0.000 0.986 13 S CB 1.165 64.255 63.200 -0.182 0.000 0.985 13 S HN 0.458 nan 8.310 nan 0.000 0.562 14 G N -0.069 108.659 108.800 -0.120 0.000 2.623 14 G HA2 0.057 4.019 3.960 0.003 0.000 0.214 14 G HA3 0.057 4.019 3.960 0.003 0.000 0.214 14 G C 0.721 175.568 174.900 -0.089 0.000 1.138 14 G CA -0.388 44.657 45.100 -0.093 0.000 0.794 14 G HN 0.765 nan 8.290 nan 0.000 0.535 15 R N 1.192 121.636 120.500 -0.094 0.000 3.472 15 R HA 0.233 4.575 4.340 0.003 0.000 0.322 15 R C 0.750 177.010 176.300 -0.066 0.000 1.330 15 R CA 0.282 56.356 56.100 -0.043 0.000 1.387 15 R CB -0.113 30.203 30.300 0.026 0.000 1.446 15 R HN 0.204 nan 8.270 nan 0.000 0.628 16 T N -3.316 111.131 114.554 -0.179 0.000 3.037 16 T HA 0.110 4.462 4.350 0.003 0.000 0.252 16 T C 1.263 175.948 174.700 -0.025 0.000 1.073 16 T CA 0.266 62.236 62.100 -0.217 0.000 1.091 16 T CB 0.476 69.095 68.868 -0.414 0.000 0.935 16 T HN 0.349 nan 8.240 nan 0.000 0.488 17 G N 1.013 109.796 108.800 -0.028 0.000 2.508 17 G HA2 0.456 4.418 3.960 0.003 0.000 0.278 17 G HA3 0.456 4.418 3.960 0.003 0.000 0.278 17 G C -0.476 174.441 174.900 0.029 0.000 1.389 17 G CA -1.195 43.907 45.100 0.004 0.000 1.050 17 G HN 0.314 nan 8.290 nan 0.000 0.522 18 R N 0.343 120.858 120.500 0.024 0.000 2.446 18 R HA 0.089 4.431 4.340 0.003 0.000 0.314 18 R C 0.068 176.383 176.300 0.025 0.000 1.003 18 R CA 0.230 56.347 56.100 0.028 0.000 1.018 18 R CB 0.358 30.671 30.300 0.023 0.000 0.945 18 R HN 0.334 nan 8.270 nan 0.000 0.419 19 R N 2.492 123.011 120.500 0.031 0.000 2.389 19 R HA 0.090 4.431 4.340 0.003 0.000 0.295 19 R C 0.140 176.453 176.300 0.020 0.000 1.075 19 R CA -0.096 56.019 56.100 0.026 0.000 1.005 19 R CB 0.619 30.939 30.300 0.033 0.000 0.987 19 R HN 0.576 nan 8.270 nan 0.000 0.452 20 N N 0.599 119.308 118.700 0.015 0.000 2.493 20 N HA 0.269 5.010 4.740 0.003 0.000 0.275 20 N C -0.653 174.862 175.510 0.007 0.000 1.186 20 N CA -0.470 52.590 53.050 0.017 0.000 0.978 20 N CB 1.354 39.854 38.487 0.021 0.000 1.184 20 N HN 0.522 nan 8.380 nan 0.000 0.487 21 A N 1.383 124.215 122.820 0.019 0.000 2.331 21 A HA 0.370 4.692 4.320 0.003 0.000 0.283 21 A C 0.226 177.788 177.584 -0.036 0.000 1.142 21 A CA -0.580 51.462 52.037 0.009 0.000 0.812 21 A CB -0.165 18.857 19.000 0.037 0.000 1.074 21 A HN 0.716 nan 8.150 nan 0.000 0.497 22 I N 1.915 122.440 120.570 -0.075 0.000 2.337 22 I HA 0.369 4.540 4.170 0.003 0.000 0.291 22 I C 0.832 176.867 176.117 -0.137 0.000 1.046 22 I CA -0.593 60.599 61.300 -0.181 0.000 1.324 22 I CB 0.229 38.154 38.000 -0.126 0.000 1.409 22 I HN 0.846 nan 8.210 nan 0.000 0.494 23 H N 4.096 123.168 119.070 0.004 0.000 4.026 23 H HA 0.351 4.908 4.556 0.002 0.000 0.141 23 H C -0.316 175.014 175.328 0.003 0.000 1.513 23 H CA -0.537 55.512 56.048 0.003 0.000 1.514 23 H CB -0.359 29.405 29.762 0.003 0.000 1.208 23 H HN 0.667 nan 8.280 nan 0.000 0.549 24 D N 0.000 120.580 120.400 0.299 0.000 0.000 24 D HA 0.000 4.642 4.640 0.003 0.000 0.000 24 D CA 0.000 54.096 54.000 0.160 0.000 0.000 24 D CB 0.000 40.902 40.800 0.170 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000