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 3oe7_1_1 DATA FIRST_RESID 9 DATA SEQUENCE SYAAYLNVAA QAIXXXXXXX XXXXXVLNRS 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 0.725 121.025 120.300 -0.000 0.000 2.365 10 Y HA 0.650 5.200 4.550 -0.000 0.000 0.293 10 Y C 2.678 178.578 175.900 -0.000 0.000 1.119 10 Y CA 1.477 59.577 58.100 -0.000 0.000 1.203 10 Y CB -0.810 37.650 38.460 -0.000 0.000 1.026 10 Y HN 0.808 9.088 8.280 -0.000 0.000 0.549 11 A N -0.121 122.699 122.820 -0.000 0.000 2.095 11 A HA 0.396 4.716 4.320 -0.000 0.000 0.212 11 A C 2.349 179.933 177.584 -0.000 0.000 1.162 11 A CA 1.060 53.097 52.037 -0.000 0.000 0.753 11 A CB -0.783 18.217 19.000 -0.000 0.000 0.840 11 A HN 1.097 9.247 8.150 -0.000 0.000 0.468 12 A N -1.491 121.329 122.820 -0.000 0.000 2.119 12 A HA 0.195 4.515 4.320 -0.000 0.000 0.217 12 A C 2.147 179.731 177.584 -0.000 0.000 1.153 12 A CA 1.498 53.535 52.037 -0.000 0.000 0.692 12 A CB -1.004 17.996 19.000 -0.000 0.000 0.799 12 A HN 1.047 9.197 8.150 -0.000 0.000 0.458 13 Y N -1.595 118.705 120.300 -0.000 0.000 2.184 13 Y HA 0.185 4.735 4.550 -0.000 0.000 0.290 13 Y C 2.853 178.753 175.900 -0.000 0.000 1.129 13 Y CA 1.760 59.860 58.100 -0.000 0.000 1.144 13 Y CB -1.038 37.422 38.460 -0.000 0.000 0.995 13 Y HN 0.572 8.852 8.280 -0.000 0.000 0.513 14 L N 1.010 122.233 121.223 -0.000 0.000 2.456 14 L HA 0.038 4.378 4.340 -0.000 0.000 0.224 14 L C 1.954 178.824 176.870 -0.000 0.000 1.148 14 L CA 2.282 57.122 54.840 -0.000 0.000 0.825 14 L CB -2.735 39.324 42.059 -0.000 0.000 0.937 14 L HN 0.899 9.129 8.230 -0.000 0.000 0.450 15 N N -0.571 118.129 118.700 -0.000 0.000 2.494 15 N HA 0.267 5.007 4.740 -0.000 0.000 0.182 15 N C 1.910 177.420 175.510 -0.000 0.000 1.076 15 N CA 1.792 54.842 53.050 -0.000 0.000 0.908 15 N CB -0.335 38.152 38.487 -0.000 0.000 0.967 15 N HN 0.920 9.300 8.380 -0.000 0.000 0.449 16 V N -1.022 118.892 119.914 -0.000 0.000 2.878 16 V HA 0.540 4.660 4.120 -0.000 0.000 0.250 16 V C 2.624 178.718 176.094 -0.000 0.000 1.075 16 V CA 1.785 64.085 62.300 -0.000 0.000 1.096 16 V CB -0.693 31.130 31.823 -0.000 0.000 0.724 16 V HN 0.618 8.808 8.190 -0.000 0.000 0.467 17 A N 0.020 122.840 122.820 -0.000 0.000 1.970 17 A HA 0.309 4.629 4.320 -0.000 0.000 0.216 17 A C 2.460 180.044 177.584 -0.000 0.000 1.170 17 A CA 1.815 53.852 52.037 -0.000 0.000 0.645 17 A CB -0.444 18.556 19.000 -0.000 0.000 0.816 17 A HN 1.061 9.211 8.150 -0.000 0.000 0.447 18 A N -1.338 121.482 122.820 -0.000 0.000 1.930 18 A HA 0.190 4.510 4.320 -0.000 0.000 0.215 18 A C 2.276 179.860 177.584 -0.000 0.000 1.176 18 A CA 1.816 53.853 52.037 -0.000 0.000 0.632 18 A CB -0.814 18.186 19.000 -0.000 0.000 0.819 18 A HN 0.751 8.901 8.150 -0.000 0.000 0.445 19 Q N -0.828 118.972 119.800 -0.000 0.000 2.472 19 Q HA 0.537 4.877 4.340 -0.000 0.000 0.208 19 Q C 0.993 176.993 176.000 -0.000 0.000 0.958 19 Q CA 1.067 56.870 55.803 -0.000 0.000 0.932 19 Q CB -0.890 27.848 28.738 -0.000 0.000 1.007 19 Q HN 1.135 9.405 8.270 -0.000 0.000 0.508 20 A N -0.277 122.543 122.820 -0.000 0.000 2.801 20 A HA 0.712 5.032 4.320 -0.000 0.000 0.344 20 A C 0.091 177.674 177.584 -0.000 0.000 1.322 20 A CA 0.414 52.451 52.037 -0.000 0.000 0.913 20 A CB -0.732 18.268 19.000 -0.000 0.000 1.140 20 A HN 1.306 9.456 8.150 -0.000 0.000 0.487 35 L N 1.530 122.753 121.223 -0.000 0.000 2.093 35 L HA 0.384 4.724 4.340 -0.000 0.000 0.208 35 L C 1.319 178.189 176.870 -0.000 0.000 1.085 35 L CA 2.976 57.816 54.840 -0.000 0.000 0.755 35 L CB -1.266 40.793 42.059 -0.000 0.000 0.904 35 L HN 2.224 10.454 8.230 -0.000 0.000 0.435 36 N N -0.884 117.816 118.700 -0.000 0.000 2.904 36 N HA 0.543 5.283 4.740 -0.000 0.000 0.257 36 N C 1.240 176.750 175.510 -0.000 0.000 1.363 36 N CA 0.616 53.666 53.050 -0.000 0.000 0.856 36 N CB 0.070 38.557 38.487 -0.000 0.000 1.166 36 N HN 0.864 9.244 8.380 -0.000 0.000 0.499 37 R N -0.131 120.369 120.500 -0.000 0.000 2.062 37 R HA 0.239 4.579 4.340 -0.000 0.000 0.229 37 R C 2.654 178.954 176.300 -0.000 0.000 1.128 37 R CA 2.141 58.241 56.100 -0.000 0.000 0.960 37 R CB -1.347 28.953 30.300 -0.000 0.000 0.855 37 R HN 0.884 9.155 8.270 -0.000 0.000 0.432 38 S N -0.494 115.206 115.700 -0.000 0.000 2.562 38 S HA 0.411 4.881 4.470 -0.000 0.000 0.221 38 S C 1.358 175.958 174.600 -0.000 0.000 0.975 38 S CA 1.044 59.244 58.200 -0.000 0.000 0.918 38 S CB -0.137 63.063 63.200 -0.000 0.000 0.772 38 S HN 0.998 9.308 8.310 -0.000 0.000 0.531 39 Q N -1.082 118.718 119.800 -0.000 0.000 2.712 39 Q HA 0.838 5.178 4.340 -0.000 0.000 0.267 39 Q C 0.122 176.122 176.000 -0.000 0.000 1.062 39 Q CA -0.164 55.639 55.803 -0.000 0.000 0.888 39 Q CB -0.471 28.267 28.738 -0.000 0.000 1.374 39 Q HN 1.955 10.225 8.270 -0.000 0.000 0.498 40 T N -1.661 112.893 114.554 -0.000 0.000 0.572 40 T HA 0.535 4.885 4.350 -0.000 0.000 0.771 40 T C -0.308 174.392 174.700 -0.000 0.000 0.992 40 T CA 0.684 62.784 62.100 -0.000 0.000 4.063 40 T CB -1.973 66.895 68.868 -0.000 0.000 2.296 40 T HN 1.943 10.183 8.240 -0.000 0.000 0.397 41 D N 0.485 120.885 120.400 -0.000 0.000 2.225 41 D HA 0.993 5.633 4.640 -0.000 0.000 0.248 41 D C 0.461 176.761 176.300 -0.000 0.000 1.096 41 D CA 0.588 54.588 54.000 -0.000 0.000 0.863 41 D CB 1.343 42.143 40.800 -0.000 0.000 1.156 41 D HN 2.069 10.439 8.370 -0.000 0.000 0.450 42 A N -0.341 122.479 122.820 -0.000 0.000 2.527 42 A HA 1.030 5.350 4.320 -0.000 0.000 0.293 42 A C -0.639 176.945 177.584 -0.000 0.000 1.117 42 A CA -0.167 51.870 52.037 -0.000 0.000 0.723 42 A CB 1.126 20.126 19.000 -0.000 0.000 1.313 42 A HN 2.115 10.265 8.150 -0.000 0.000 0.411 43 F N -1.719 118.231 119.950 -0.000 0.000 2.619 43 F HA 0.784 5.311 4.527 -0.000 0.000 0.308 43 F C -0.860 174.940 175.800 -0.000 0.000 1.097 43 F CA -0.638 57.362 58.000 -0.000 0.000 0.953 43 F CB 0.550 39.550 39.000 -0.000 0.000 1.287 43 F HN 2.055 10.355 8.300 -0.000 0.000 0.446 44 Y N 0.811 121.111 120.300 -0.000 0.000 2.298 44 Y HA 0.892 5.442 4.550 -0.000 0.000 0.322 44 Y C -0.310 175.590 175.900 -0.000 0.000 1.138 44 Y CA -0.613 57.487 58.100 -0.000 0.000 1.127 44 Y CB 1.179 39.639 38.460 -0.000 0.000 1.178 44 Y HN 2.587 10.867 8.280 -0.000 0.000 0.428 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