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 3oeh_1_1 DATA FIRST_RESID 9 DATA SEQUENCE SYAAYLNVAA QAIRXXXXXX XXXXSVLNRS QTDAFYT 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 9 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 9 S C 0.000 174.600 174.600 -0.000 0.000 1.055 9 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 9 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 10 Y N -1.466 118.834 120.300 -0.000 0.000 2.844 10 Y HA 0.758 5.308 4.550 -0.000 0.000 0.256 10 Y C 2.104 178.004 175.900 -0.000 0.000 1.134 10 Y CA 0.884 58.984 58.100 -0.000 0.000 1.209 10 Y CB -0.641 37.819 38.460 -0.000 0.000 1.418 10 Y HN 0.925 9.205 8.280 -0.000 0.000 0.459 11 A N 0.567 123.387 122.820 -0.000 0.000 2.072 11 A HA 0.404 4.724 4.320 -0.000 0.000 0.216 11 A C 2.111 179.695 177.584 -0.000 0.000 1.156 11 A CA 1.442 53.479 52.037 -0.000 0.000 0.701 11 A CB -0.834 18.166 19.000 -0.000 0.000 0.816 11 A HN 1.368 9.518 8.150 -0.000 0.000 0.458 12 A N -1.934 120.886 122.820 -0.000 0.000 2.238 12 A HA 0.321 4.641 4.320 -0.000 0.000 0.208 12 A C 1.934 179.518 177.584 -0.000 0.000 1.177 12 A CA 1.064 53.101 52.037 -0.000 0.000 0.804 12 A CB -0.911 18.089 19.000 -0.000 0.000 0.823 12 A HN 0.980 9.130 8.150 -0.000 0.000 0.482 13 Y N -1.807 118.493 120.300 -0.000 0.000 2.269 13 Y HA 0.254 4.804 4.550 -0.000 0.000 0.294 13 Y C 2.799 178.699 175.900 -0.000 0.000 1.120 13 Y CA 1.425 59.525 58.100 -0.000 0.000 1.159 13 Y CB -0.883 37.577 38.460 -0.000 0.000 1.024 13 Y HN 0.503 8.783 8.280 -0.000 0.000 0.532 14 L N 1.040 122.263 121.223 -0.000 0.000 2.141 14 L HA -0.052 4.288 4.340 -0.000 0.000 0.209 14 L C 2.154 179.024 176.870 -0.000 0.000 1.094 14 L CA 2.759 57.599 54.840 -0.000 0.000 0.763 14 L CB -2.516 39.543 42.059 -0.000 0.000 0.908 14 L HN 0.853 9.083 8.230 -0.000 0.000 0.437 15 N N -0.157 118.543 118.700 -0.000 0.000 2.270 15 N HA 0.115 4.855 4.740 -0.000 0.000 0.181 15 N C 2.204 177.714 175.510 -0.000 0.000 1.016 15 N CA 2.485 55.535 53.050 -0.000 0.000 0.870 15 N CB -0.768 37.719 38.487 -0.000 0.000 0.979 15 N HN 1.039 9.419 8.380 -0.000 0.000 0.431 16 V N -0.148 119.766 119.914 -0.000 0.000 2.490 16 V HA 0.269 4.389 4.120 -0.000 0.000 0.250 16 V C 2.730 178.824 176.094 -0.000 0.000 1.061 16 V CA 2.513 64.813 62.300 -0.000 0.000 1.064 16 V CB -1.143 30.680 31.823 -0.000 0.000 0.670 16 V HN 0.702 8.892 8.190 -0.000 0.000 0.461 17 A N -0.142 122.678 122.820 -0.000 0.000 2.066 17 A HA 0.285 4.605 4.320 -0.000 0.000 0.218 17 A C 2.467 180.051 177.584 -0.000 0.000 1.157 17 A CA 1.775 53.812 52.037 -0.000 0.000 0.670 17 A CB -0.486 18.514 19.000 -0.000 0.000 0.804 17 A HN 1.174 9.324 8.150 -0.000 0.000 0.453 18 A N -1.395 121.425 122.820 -0.000 0.000 2.014 18 A HA 0.178 4.498 4.320 -0.000 0.000 0.218 18 A C 2.209 179.793 177.584 -0.000 0.000 1.163 18 A CA 1.789 53.826 52.037 -0.000 0.000 0.652 18 A CB -0.681 18.319 19.000 -0.000 0.000 0.808 18 A HN 0.777 8.927 8.150 -0.000 0.000 0.449 19 Q N -0.897 118.903 119.800 -0.000 0.000 2.444 19 Q HA 0.579 4.919 4.340 -0.000 0.000 0.206 19 Q C 1.064 177.064 176.000 -0.000 0.000 0.948 19 Q CA 0.835 56.638 55.803 -0.000 0.000 0.946 19 Q CB -0.913 27.825 28.738 -0.000 0.000 1.027 19 Q HN 1.040 9.310 8.270 -0.000 0.000 0.513 20 A N 0.168 122.988 122.820 -0.000 0.000 3.094 20 A HA 0.611 4.931 4.320 -0.000 0.000 0.288 20 A C 0.474 178.058 177.584 -0.000 0.000 1.519 20 A CA 0.496 52.533 52.037 -0.000 0.000 1.227 20 A CB -0.913 18.087 19.000 -0.000 0.000 1.175 20 A HN 1.443 9.593 8.150 -0.000 0.000 0.568 21 I N -0.520 120.050 120.570 -0.000 0.000 2.772 21 I HA 0.663 4.833 4.170 -0.000 0.000 0.326 21 I C 0.542 176.659 176.117 -0.000 0.000 1.461 21 I CA 0.138 61.438 61.300 -0.000 0.000 0.815 21 I CB -1.144 36.856 38.000 -0.000 0.000 1.942 21 I HN 0.828 9.038 8.210 -0.000 0.000 0.579 34 V N 1.420 121.334 119.914 -0.000 0.000 3.542 34 V HA 0.757 4.877 4.120 -0.000 0.000 0.296 34 V C 2.121 178.215 176.094 -0.000 0.000 1.364 34 V CA 1.165 63.465 62.300 -0.000 0.000 1.118 34 V CB -0.299 31.524 31.823 -0.000 0.000 0.972 34 V HN 1.082 9.272 8.190 -0.000 0.000 0.430 35 L N -0.519 120.704 121.223 -0.000 0.000 2.127 35 L HA 0.245 4.585 4.340 -0.000 0.000 0.203 35 L C 1.974 178.844 176.870 -0.000 0.000 1.080 35 L CA 1.780 56.620 54.840 -0.000 0.000 0.768 35 L CB -1.870 40.189 42.059 -0.000 0.000 0.924 35 L HN 0.793 9.023 8.230 -0.000 0.000 0.444 36 N N -0.169 118.531 118.700 -0.000 0.000 3.167 36 N HA 0.221 4.961 4.740 -0.000 0.000 0.318 36 N C 1.537 177.047 175.510 -0.000 0.000 1.268 36 N CA 0.495 53.545 53.050 -0.000 0.000 1.197 36 N CB -0.589 37.898 38.487 -0.000 0.000 1.464 36 N HN 0.760 9.140 8.380 -0.000 0.000 0.555 37 R N -0.628 119.872 120.500 -0.000 0.000 2.167 37 R HA 0.169 4.509 4.340 -0.000 0.000 0.195 37 R C 1.906 178.206 176.300 -0.000 0.000 1.027 37 R CA 1.044 57.144 56.100 -0.000 0.000 1.114 37 R CB 0.137 30.437 30.300 -0.000 0.000 1.075 37 R HN 0.425 8.695 8.270 -0.000 0.000 0.538 38 S N 1.548 117.248 115.700 -0.000 0.000 2.768 38 S HA 0.154 4.624 4.470 -0.000 0.000 0.246 38 S C -0.093 174.507 174.600 -0.000 0.000 1.006 38 S CA -0.160 58.040 58.200 -0.000 0.000 1.075 38 S CB 0.006 63.206 63.200 -0.000 0.000 0.786 38 S HN 0.309 8.619 8.310 -0.000 0.000 0.468 39 Q N 1.148 120.948 119.800 -0.000 0.000 2.341 39 Q HA 0.588 4.928 4.340 -0.000 0.000 0.268 39 Q C -0.517 175.483 176.000 -0.000 0.000 1.013 39 Q CA -0.318 55.485 55.803 -0.000 0.000 0.798 39 Q CB 1.527 30.265 28.738 -0.000 0.000 1.253 39 Q HN 0.380 8.650 8.270 -0.000 0.000 0.457 40 T N -0.293 114.261 114.554 -0.000 0.000 3.009 40 T HA 0.451 4.801 4.350 -0.000 0.000 0.346 40 T C -0.144 174.556 174.700 -0.000 0.000 1.092 40 T CA -0.524 61.576 62.100 -0.000 0.000 1.080 40 T CB 0.109 68.977 68.868 -0.000 0.000 1.037 40 T HN 0.556 8.796 8.240 -0.000 0.000 0.487 41 D N 1.678 122.078 120.400 -0.000 0.000 2.896 41 D HA 0.661 5.301 4.640 -0.000 0.000 0.240 41 D C 0.482 176.782 176.300 -0.000 0.000 1.193 41 D CA 0.261 54.261 54.000 -0.000 0.000 0.983 41 D CB -0.011 40.789 40.800 -0.000 0.000 1.074 41 D HN 1.057 9.427 8.370 -0.000 0.000 0.496 42 A N -0.817 122.003 122.820 -0.000 0.000 2.437 42 A HA 1.052 5.372 4.320 -0.000 0.000 0.292 42 A C -0.415 177.169 177.584 -0.000 0.000 1.173 42 A CA -0.253 51.784 52.037 -0.000 0.000 0.785 42 A CB 1.355 20.355 19.000 -0.000 0.000 1.351 42 A HN 1.610 9.760 8.150 -0.000 0.000 0.431 43 F N -2.514 117.436 119.950 -0.000 0.000 2.741 43 F HA 0.791 5.318 4.527 -0.000 0.000 0.313 43 F C -0.842 174.958 175.800 -0.000 0.000 1.153 43 F CA -0.828 57.172 58.000 -0.000 0.000 0.931 43 F CB 0.367 39.367 39.000 -0.000 0.000 1.335 43 F HN 2.069 10.369 8.300 -0.000 0.000 0.460 44 Y N 0.049 120.349 120.300 -0.000 0.000 2.399 44 Y HA 0.930 5.480 4.550 -0.000 0.000 0.327 44 Y C -0.298 175.602 175.900 -0.000 0.000 1.111 44 Y CA -0.576 57.524 58.100 -0.000 0.000 1.047 44 Y CB 1.239 39.699 38.460 -0.000 0.000 1.259 44 Y HN 2.647 10.927 8.280 -0.000 0.000 0.434 45 T N 0.000 114.554 114.554 -0.000 0.000 3.816 45 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 45 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 45 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 45 T HN 0.000 8.240 8.240 -0.000 0.000 0.658