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_R DATA FIRST_RESID 10 DATA SEQUENCE YAAYLNVAAQ AIRXXXXXXX QTASVLNRSQ TDAFYTQY 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 10 Y HA 0.000 nan 4.550 nan 0.000 0.201 10 Y C 0.000 175.907 175.900 0.012 0.000 1.272 10 Y CA 0.000 58.107 58.100 0.012 0.000 1.940 10 Y CB 0.000 38.467 38.460 0.011 0.000 1.050 11 A N 1.322 124.150 122.820 0.014 0.000 1.968 11 A HA 0.317 4.637 4.320 -0.000 0.000 0.217 11 A C 2.456 180.048 177.584 0.015 0.000 1.169 11 A CA 2.243 54.288 52.037 0.013 0.000 0.638 11 A CB -1.135 17.873 19.000 0.013 0.000 0.812 11 A HN 1.863 nan 8.150 nan 0.000 0.446 12 A N -1.115 121.716 122.820 0.019 0.000 1.948 12 A HA -0.052 4.268 4.320 -0.000 0.000 0.220 12 A C 2.360 179.954 177.584 0.016 0.000 1.177 12 A CA 2.402 54.452 52.037 0.022 0.000 0.636 12 A CB -1.441 17.576 19.000 0.028 0.000 0.815 12 A HN 1.252 nan 8.150 nan 0.000 0.449 13 Y N -1.604 118.704 120.300 0.013 0.000 2.070 13 Y HA 0.027 4.577 4.550 -0.000 0.000 0.280 13 Y C 3.092 178.998 175.900 0.009 0.000 1.148 13 Y CA 2.821 60.927 58.100 0.010 0.000 1.125 13 Y CB -1.306 37.159 38.460 0.008 0.000 0.975 13 Y HN 0.752 nan 8.280 nan 0.000 0.492 14 L N 0.747 121.975 121.223 0.009 0.000 2.450 14 L HA 0.026 4.366 4.340 -0.000 0.000 0.224 14 L C 1.976 178.850 176.870 0.008 0.000 1.149 14 L CA 2.662 57.506 54.840 0.007 0.000 0.816 14 L CB -2.708 39.355 42.059 0.007 0.000 0.932 14 L HN 0.966 nan 8.230 nan 0.000 0.449 15 N N -0.937 117.769 118.700 0.010 0.000 2.388 15 N HA 0.315 5.055 4.740 -0.000 0.000 0.176 15 N C 2.003 177.520 175.510 0.011 0.000 1.062 15 N CA 1.536 54.592 53.050 0.010 0.000 0.895 15 N CB -0.176 38.319 38.487 0.013 0.000 1.018 15 N HN 0.902 nan 8.380 nan 0.000 0.456 16 V N -0.951 118.970 119.914 0.011 0.000 2.913 16 V HA 0.507 4.627 4.120 -0.000 0.000 0.260 16 V C 2.242 178.341 176.094 0.008 0.000 1.098 16 V CA 2.190 64.496 62.300 0.010 0.000 1.121 16 V CB -0.710 31.119 31.823 0.010 0.000 0.714 16 V HN 0.670 nan 8.190 nan 0.000 0.487 17 A N -1.370 121.455 122.820 0.007 0.000 2.431 17 A HA 0.709 5.029 4.320 -0.000 0.000 0.239 17 A C 2.004 179.591 177.584 0.005 0.000 1.230 17 A CA 1.168 53.208 52.037 0.005 0.000 0.928 17 A CB 0.013 19.016 19.000 0.005 0.000 1.006 17 A HN 0.885 nan 8.150 nan 0.000 0.520 18 A N -0.423 122.400 122.820 0.006 0.000 1.832 18 A HA -0.012 4.308 4.320 -0.000 0.000 0.214 18 A C 1.866 179.453 177.584 0.005 0.000 1.242 18 A CA 1.091 53.131 52.037 0.005 0.000 0.603 18 A CB -0.356 18.647 19.000 0.005 0.000 0.902 18 A HN 0.311 nan 8.150 nan 0.000 0.455 19 Q N -0.637 119.166 119.800 0.005 0.000 2.425 19 Q HA 0.214 4.554 4.340 -0.000 0.000 0.204 19 Q C 1.950 177.953 176.000 0.005 0.000 0.933 19 Q CA 0.786 56.592 55.803 0.005 0.000 0.939 19 Q CB -0.014 28.727 28.738 0.005 0.000 1.044 19 Q HN 0.634 nan 8.270 nan 0.000 0.513 20 A N 0.756 123.579 122.820 0.005 0.000 2.119 20 A HA 0.029 4.349 4.320 -0.000 0.000 0.217 20 A C 1.572 179.158 177.584 0.004 0.000 1.153 20 A CA 1.267 53.307 52.037 0.005 0.000 0.692 20 A CB -0.350 18.653 19.000 0.005 0.000 0.799 20 A HN 0.275 nan 8.150 nan 0.000 0.458 21 I N -0.573 119.999 120.570 0.004 0.000 3.137 21 I HA 0.688 4.858 4.170 -0.000 0.000 0.343 21 I C 0.782 176.900 176.117 0.003 0.000 1.394 21 I CA 0.113 61.415 61.300 0.003 0.000 0.952 21 I CB -1.641 36.361 38.000 0.003 0.000 1.921 21 I HN 0.627 nan 8.210 nan 0.000 0.530 31 T N -1.028 113.527 114.554 0.001 0.000 3.739 31 T HA 0.766 5.116 4.350 -0.000 0.000 0.306 31 T C 1.985 176.686 174.700 0.000 0.000 0.912 31 T CA 2.430 64.530 62.100 0.001 0.000 1.117 31 T CB -1.131 67.737 68.868 0.001 0.000 1.129 31 T HN 2.266 nan 8.240 nan 0.000 0.514 32 A N 1.581 124.402 122.820 0.000 0.000 2.731 32 A HA 0.042 4.362 4.320 -0.000 0.000 0.296 32 A C 2.172 179.756 177.584 -0.000 0.000 1.475 32 A CA 3.955 55.992 52.037 0.000 0.000 1.120 32 A CB -1.560 17.441 19.000 0.000 0.000 0.542 32 A HN 1.958 nan 8.150 nan 0.000 0.407 33 S N -1.816 113.884 115.700 -0.000 0.000 2.588 33 S HA 0.617 5.087 4.470 -0.000 0.000 0.245 33 S C 1.075 175.675 174.600 -0.000 0.000 1.021 33 S CA 1.046 59.246 58.200 -0.000 0.000 1.006 33 S CB -0.418 62.782 63.200 -0.001 0.000 0.830 33 S HN 1.985 nan 8.310 nan 0.000 0.468 34 V N -0.413 119.502 119.914 0.000 0.000 3.649 34 V HA 0.461 4.581 4.120 -0.000 0.000 0.275 34 V C 2.320 178.414 176.094 0.000 0.000 1.281 34 V CA 1.217 63.517 62.300 0.000 0.000 1.143 34 V CB -0.726 31.097 31.823 0.001 0.000 0.892 34 V HN 0.625 nan 8.190 nan 0.000 0.441 35 L N -0.233 120.991 121.223 0.000 0.000 2.156 35 L HA -0.003 4.337 4.340 -0.000 0.000 0.208 35 L C 2.283 179.153 176.870 0.000 0.000 1.095 35 L CA 2.702 57.542 54.840 0.001 0.000 0.770 35 L CB -2.303 39.756 42.059 0.000 0.000 0.914 35 L HN 0.796 nan 8.230 nan 0.000 0.439 36 N N -0.092 118.608 118.700 -0.000 0.000 2.463 36 N HA 0.081 4.821 4.740 -0.000 0.000 0.181 36 N C 2.179 177.688 175.510 -0.002 0.000 1.078 36 N CA 1.452 54.501 53.050 -0.001 0.000 0.902 36 N CB -0.630 37.856 38.487 -0.002 0.000 0.970 36 N HN 0.847 nan 8.380 nan 0.000 0.451 37 R N -0.260 120.240 120.500 -0.001 0.000 2.307 37 R HA 0.492 4.832 4.340 -0.000 0.000 0.199 37 R C 2.489 178.789 176.300 0.000 0.000 1.000 37 R CA 1.607 57.706 56.100 -0.001 0.000 1.023 37 R CB -1.466 28.834 30.300 -0.000 0.000 0.908 37 R HN 0.758 nan 8.270 nan 0.000 0.473 38 S N -0.555 115.146 115.700 0.001 0.000 2.517 38 S HA 0.376 4.846 4.470 -0.000 0.000 0.228 38 S C 1.681 176.283 174.600 0.002 0.000 1.060 38 S CA 0.644 58.846 58.200 0.002 0.000 0.937 38 S CB -0.060 63.142 63.200 0.003 0.000 0.840 38 S HN 0.818 nan 8.310 nan 0.000 0.546 39 Q N 1.118 120.919 119.800 0.001 0.000 2.286 39 Q HA 0.548 4.888 4.340 -0.000 0.000 0.267 39 Q C 0.109 176.107 176.000 -0.003 0.000 1.028 39 Q CA 0.097 55.901 55.803 0.001 0.000 0.901 39 Q CB -1.289 27.450 28.738 0.001 0.000 1.183 39 Q HN 0.937 nan 8.270 nan 0.000 0.392 40 T N -0.659 113.894 114.554 -0.003 0.000 2.925 40 T HA 0.641 4.991 4.350 -0.000 0.000 0.285 40 T C 0.495 175.186 174.700 -0.015 0.000 1.021 40 T CA 0.163 62.256 62.100 -0.012 0.000 1.042 40 T CB 1.097 69.957 68.868 -0.014 0.000 1.037 40 T HN 0.912 nan 8.240 nan 0.000 0.481 41 D N 0.077 120.462 120.400 -0.026 0.000 2.636 41 D HA 0.658 5.298 4.640 -0.000 0.000 0.270 41 D C 0.812 177.087 176.300 -0.043 0.000 1.430 41 D CA 0.587 54.572 54.000 -0.025 0.000 0.796 41 D CB -0.090 40.699 40.800 -0.017 0.000 1.117 41 D HN 1.040 nan 8.370 nan 0.000 0.480 42 A N -0.852 121.923 122.820 -0.075 0.000 2.296 42 A HA 0.913 5.233 4.320 -0.000 0.000 0.276 42 A C 0.321 177.827 177.584 -0.130 0.000 1.356 42 A CA 0.342 52.310 52.037 -0.115 0.000 0.825 42 A CB 0.161 19.056 19.000 -0.175 0.000 1.308 42 A HN 1.555 nan 8.150 nan 0.000 0.515 43 F N -1.818 118.028 119.950 -0.175 0.000 2.630 43 F HA 0.550 5.077 4.527 -0.000 0.000 0.325 43 F C -1.135 174.565 175.800 -0.166 0.000 1.184 43 F CA -1.089 56.836 58.000 -0.125 0.000 1.011 43 F CB -0.110 38.868 39.000 -0.036 0.000 1.268 43 F HN 0.605 nan 8.300 nan 0.000 0.480 44 Y N 3.002 123.285 120.300 -0.028 0.000 2.496 44 Y HA 0.471 5.021 4.550 0.000 0.000 0.334 44 Y C 1.079 176.926 175.900 -0.089 0.000 1.080 44 Y CA 0.827 58.894 58.100 -0.055 0.000 1.355 44 Y CB 0.980 39.403 38.460 -0.061 0.000 1.193 44 Y HN 1.043 nan 8.280 nan 0.000 0.523 45 T N 1.659 116.209 114.554 -0.008 0.000 2.799 45 T HA 0.572 4.922 4.350 -0.000 0.000 0.286 45 T C 0.189 174.646 174.700 -0.404 0.000 0.973 45 T CA -0.745 61.284 62.100 -0.118 0.000 1.035 45 T CB 0.457 69.337 68.868 0.020 0.000 0.932 45 T HN 0.685 nan 8.240 nan 0.000 0.469 46 Q N 3.168 122.814 119.800 -0.257 0.000 2.563 46 Q HA 0.573 4.913 4.340 -0.000 0.000 0.232 46 Q C -0.433 175.470 176.000 -0.161 0.000 1.106 46 Q CA -0.917 54.725 55.803 -0.269 0.000 0.913 46 Q CB -0.653 28.015 28.738 -0.116 0.000 1.175 46 Q HN 0.732 nan 8.270 nan 0.000 0.540 47 Y N 0.000 120.314 120.300 0.024 0.000 0.000 47 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 47 Y CA 0.000 58.110 58.100 0.017 0.000 0.000 47 Y CB 0.000 38.470 38.460 0.016 0.000 0.000 47 Y HN 0.000 nan 8.280 nan 0.000 0.000