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 2hld_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 1.072 121.372 120.300 -0.000 0.000 2.490 10 Y HA 0.679 5.229 4.550 -0.000 0.000 0.285 10 Y C 2.730 178.630 175.900 -0.000 0.000 1.117 10 Y CA 1.287 59.387 58.100 -0.000 0.000 1.262 10 Y CB -0.917 37.543 38.460 -0.000 0.000 1.043 10 Y HN 0.794 9.074 8.280 -0.000 0.000 0.553 11 A N 0.541 123.361 122.820 -0.000 0.000 1.930 11 A HA 0.175 4.495 4.320 -0.000 0.000 0.217 11 A C 2.551 180.135 177.584 -0.000 0.000 1.175 11 A CA 1.801 53.838 52.037 -0.000 0.000 0.627 11 A CB -1.018 17.982 19.000 -0.000 0.000 0.815 11 A HN 1.138 9.288 8.150 -0.000 0.000 0.443 12 A N -1.740 121.080 122.820 -0.000 0.000 1.930 12 A HA 0.171 4.491 4.320 -0.000 0.000 0.215 12 A C 2.350 179.934 177.584 -0.000 0.000 1.176 12 A CA 1.690 53.727 52.037 -0.000 0.000 0.632 12 A CB -1.146 17.854 19.000 -0.000 0.000 0.819 12 A HN 1.147 9.297 8.150 -0.000 0.000 0.445 13 Y N -1.129 119.171 120.300 -0.000 0.000 2.352 13 Y HA 0.180 4.730 4.550 -0.000 0.000 0.292 13 Y C 2.894 178.794 175.900 -0.000 0.000 1.136 13 Y CA 1.918 60.017 58.100 -0.000 0.000 1.227 13 Y CB -1.217 37.243 38.460 -0.000 0.000 0.991 13 Y HN 0.553 8.833 8.280 -0.000 0.000 0.545 14 L N 0.549 121.772 121.223 -0.000 0.000 2.201 14 L HA -0.014 4.326 4.340 -0.000 0.000 0.212 14 L C 2.087 178.957 176.870 -0.000 0.000 1.105 14 L CA 2.584 57.424 54.840 -0.000 0.000 0.775 14 L CB -2.406 39.653 42.059 -0.000 0.000 0.913 14 L HN 0.853 9.083 8.230 -0.000 0.000 0.440 15 N N -0.551 118.149 118.700 -0.000 0.000 2.368 15 N HA 0.230 4.970 4.740 -0.000 0.000 0.176 15 N C 2.127 177.637 175.510 -0.000 0.000 1.021 15 N CA 2.070 55.120 53.050 -0.000 0.000 0.888 15 N CB -0.426 38.061 38.487 -0.000 0.000 0.995 15 N HN 0.878 9.258 8.380 -0.000 0.000 0.437 16 V N 0.055 119.969 119.914 -0.000 0.000 2.379 16 V HA 0.337 4.457 4.120 -0.000 0.000 0.245 16 V C 2.760 178.854 176.094 -0.000 0.000 1.044 16 V CA 2.409 64.709 62.300 -0.000 0.000 1.036 16 V CB -1.124 30.699 31.823 -0.000 0.000 0.664 16 V HN 0.651 8.841 8.190 -0.000 0.000 0.453 17 A N -0.119 122.701 122.820 -0.000 0.000 1.968 17 A HA 0.237 4.557 4.320 -0.000 0.000 0.217 17 A C 2.525 180.109 177.584 -0.000 0.000 1.169 17 A CA 2.004 54.041 52.037 -0.000 0.000 0.638 17 A CB -0.587 18.413 19.000 -0.000 0.000 0.812 17 A HN 1.142 9.292 8.150 -0.000 0.000 0.446 18 A N -1.153 121.667 122.820 -0.000 0.000 1.898 18 A HA 0.115 4.435 4.320 -0.000 0.000 0.216 18 A C 2.224 179.808 177.584 -0.000 0.000 1.181 18 A CA 1.943 53.980 52.037 -0.000 0.000 0.620 18 A CB -0.996 18.003 19.000 -0.000 0.000 0.819 18 A HN 0.861 9.011 8.150 -0.000 0.000 0.442 19 Q N -0.599 119.201 119.800 -0.000 0.000 2.518 19 Q HA 0.524 4.864 4.340 -0.000 0.000 0.217 19 Q C 0.770 176.770 176.000 -0.000 0.000 0.974 19 Q CA 0.900 56.703 55.803 -0.000 0.000 0.971 19 Q CB -1.389 27.349 28.738 -0.000 0.000 0.988 19 Q HN 1.139 9.409 8.270 -0.000 0.000 0.536 20 A N -0.007 122.813 122.820 -0.000 0.000 3.173 20 A HA 0.655 4.975 4.320 -0.000 0.000 0.304 20 A C 0.083 177.667 177.584 -0.000 0.000 1.318 20 A CA 0.377 52.413 52.037 -0.000 0.000 1.069 20 A CB -0.771 18.229 19.000 -0.000 0.000 1.147 20 A HN 1.389 9.539 8.150 -0.000 0.000 0.547 21 I N -0.328 120.242 120.570 -0.000 0.000 2.468 21 I HA 0.931 5.101 4.170 -0.000 0.000 0.285 21 I C -0.021 176.096 176.117 -0.000 0.000 1.039 21 I CA -0.198 61.102 61.300 -0.000 0.000 1.074 21 I CB 0.616 38.616 38.000 -0.000 0.000 1.228 21 I HN 1.014 9.224 8.210 -0.000 0.000 0.436 34 V N 0.944 120.858 119.914 -0.000 0.000 4.919 34 V HA 0.712 4.832 4.120 -0.000 0.000 0.809 34 V C 1.505 177.599 176.094 -0.000 0.000 2.328 34 V CA 0.738 63.038 62.300 -0.000 0.000 3.696 34 V CB -0.568 31.255 31.823 -0.000 0.000 0.914 34 V HN 1.432 9.622 8.190 -0.000 0.000 0.648 35 L N -1.068 120.155 121.223 -0.000 0.000 2.291 35 L HA 0.122 4.462 4.340 -0.000 0.000 0.214 35 L C 2.116 178.986 176.870 -0.000 0.000 1.120 35 L CA 2.921 57.761 54.840 -0.000 0.000 0.799 35 L CB -2.099 39.960 42.059 -0.000 0.000 0.925 35 L HN 1.128 9.358 8.230 -0.000 0.000 0.446 36 N N 0.088 118.788 118.700 -0.000 0.000 2.571 36 N HA 0.010 4.750 4.740 -0.000 0.000 0.189 36 N C 2.208 177.718 175.510 -0.000 0.000 1.154 36 N CA 1.741 54.791 53.050 -0.000 0.000 0.907 36 N CB -0.875 37.612 38.487 -0.000 0.000 0.977 36 N HN 0.865 9.245 8.380 -0.000 0.000 0.449 37 R N -0.274 120.226 120.500 -0.000 0.000 2.148 37 R HA 0.287 4.627 4.340 -0.000 0.000 0.227 37 R C 2.612 178.912 176.300 -0.000 0.000 1.103 37 R CA 1.854 57.954 56.100 -0.000 0.000 0.983 37 R CB -1.599 28.701 30.300 -0.000 0.000 0.874 37 R HN 0.764 9.034 8.270 -0.000 0.000 0.451 38 S N -0.545 115.155 115.700 -0.000 0.000 2.575 38 S HA 0.434 4.904 4.470 -0.000 0.000 0.215 38 S C 1.308 175.908 174.600 -0.000 0.000 0.966 38 S CA 0.656 58.856 58.200 -0.000 0.000 0.911 38 S CB -0.016 63.184 63.200 -0.000 0.000 0.780 38 S HN 0.926 9.236 8.310 -0.000 0.000 0.514 39 Q N -0.082 119.718 119.800 -0.000 0.000 2.222 39 Q HA 0.730 5.070 4.340 -0.000 0.000 0.252 39 Q C -0.218 175.782 176.000 -0.000 0.000 0.926 39 Q CA -0.208 55.595 55.803 -0.000 0.000 0.899 39 Q CB 0.273 29.011 28.738 -0.000 0.000 1.250 39 Q HN 1.038 9.308 8.270 -0.000 0.000 0.441 40 T N -1.273 113.281 114.554 -0.000 0.000 3.193 40 T HA 0.598 4.948 4.350 -0.000 0.000 0.332 40 T C -0.213 174.487 174.700 -0.000 0.000 1.208 40 T CA 0.280 62.380 62.100 -0.000 0.000 1.080 40 T CB 0.810 69.678 68.868 -0.000 0.000 1.180 40 T HN 1.009 9.249 8.240 -0.000 0.000 0.469 41 D N 0.815 121.215 120.400 -0.000 0.000 2.894 41 D HA 0.663 5.303 4.640 -0.000 0.000 0.273 41 D C 0.370 176.670 176.300 -0.000 0.000 1.328 41 D CA 0.373 54.373 54.000 -0.000 0.000 0.845 41 D CB 0.178 40.978 40.800 -0.000 0.000 1.072 41 D HN 1.131 9.501 8.370 -0.000 0.000 0.484 42 A N -0.598 122.222 122.820 -0.000 0.000 2.331 42 A HA 0.883 5.203 4.320 -0.000 0.000 0.320 42 A C -0.355 177.229 177.584 -0.000 0.000 1.138 42 A CA -0.439 51.598 52.037 -0.000 0.000 0.790 42 A CB 0.704 19.704 19.000 -0.000 0.000 1.206 42 A HN 1.233 9.383 8.150 -0.000 0.000 0.470 43 F N -0.086 119.864 119.950 -0.000 0.000 2.577 43 F HA 0.745 5.272 4.527 -0.000 0.000 0.318 43 F C -0.040 175.760 175.800 -0.000 0.000 1.065 43 F CA -1.077 56.923 58.000 -0.000 0.000 0.929 43 F CB 0.131 39.131 39.000 -0.000 0.000 1.237 43 F HN 1.392 9.692 8.300 -0.000 0.000 0.468 44 Y N 0.521 120.821 120.300 -0.000 0.000 2.304 44 Y HA 0.785 5.335 4.550 -0.000 0.000 0.328 44 Y C 0.215 176.115 175.900 -0.000 0.000 1.123 44 Y CA -0.492 57.608 58.100 -0.000 0.000 1.218 44 Y CB 0.658 39.118 38.460 -0.000 0.000 1.207 44 Y HN 2.074 10.354 8.280 -0.000 0.000 0.495 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