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 1kkq_1_G DATA FIRST_RESID 682 DATA SEQUENCE NMGLEAIIRK ALMGKYDQW 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 682 N HA 0.000 nan 4.740 nan 0.000 0.220 682 N C 0.000 175.511 175.510 0.002 0.000 1.280 682 N CA 0.000 53.051 53.050 0.002 0.000 0.885 682 N CB 0.000 38.488 38.487 0.002 0.000 1.341 683 M N -0.631 118.970 119.600 0.002 0.000 2.790 683 M HA 0.646 5.126 4.480 -0.000 0.000 0.272 683 M C -0.716 175.586 176.300 0.002 0.000 1.168 683 M CA -0.346 54.955 55.300 0.002 0.000 0.829 683 M CB 1.480 34.081 32.600 0.002 0.000 1.675 683 M HN 0.384 nan 8.290 nan 0.000 0.505 684 G N 2.731 111.532 108.800 0.002 0.000 2.915 684 G HA2 0.532 4.492 3.960 -0.000 0.000 0.298 684 G HA3 0.532 4.492 3.960 -0.000 0.000 0.298 684 G C -0.005 174.897 174.900 0.003 0.000 0.837 684 G CA -0.268 44.833 45.100 0.002 0.000 1.752 684 G HN 0.974 nan 8.290 nan 0.000 0.526 685 L N 0.299 121.524 121.223 0.003 0.000 3.014 685 L HA 0.415 4.755 4.340 -0.000 0.000 0.263 685 L C 1.742 178.614 176.870 0.004 0.000 1.207 685 L CA -0.218 54.624 54.840 0.003 0.000 1.017 685 L CB 0.249 42.310 42.059 0.003 0.000 1.360 685 L HN 0.502 nan 8.230 nan 0.000 0.560 686 E N 1.726 121.928 120.200 0.004 0.000 2.267 686 E HA -0.235 4.115 4.350 -0.000 0.000 0.197 686 E C 1.917 178.520 176.600 0.005 0.000 0.998 686 E CA 1.324 57.726 56.400 0.004 0.000 0.830 686 E CB -0.067 29.635 29.700 0.004 0.000 0.751 686 E HN 0.615 nan 8.360 nan 0.000 0.491 687 A N 1.924 124.747 122.820 0.005 0.000 1.933 687 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 687 A C 2.272 179.859 177.584 0.006 0.000 1.175 687 A CA 1.683 53.723 52.037 0.005 0.000 0.628 687 A CB -0.572 18.430 19.000 0.005 0.000 0.814 687 A HN 0.506 nan 8.150 nan 0.000 0.444 688 I N -0.320 120.254 120.570 0.006 0.000 2.406 688 I HA -0.084 4.086 4.170 -0.000 0.000 0.249 688 I C 2.070 178.192 176.117 0.008 0.000 1.122 688 I CA 1.094 62.398 61.300 0.007 0.000 1.431 688 I CB -1.437 36.567 38.000 0.006 0.000 1.087 688 I HN 0.519 nan 8.210 nan 0.000 0.424 689 I N -0.359 120.215 120.570 0.007 0.000 2.852 689 I HA 0.036 4.206 4.170 -0.000 0.000 0.264 689 I C 2.599 178.721 176.117 0.008 0.000 1.179 689 I CA 0.697 62.001 61.300 0.007 0.000 1.480 689 I CB -0.299 37.704 38.000 0.006 0.000 1.111 689 I HN 0.110 nan 8.210 nan 0.000 0.441 690 R N 2.409 122.913 120.500 0.007 0.000 2.127 690 R HA -0.175 4.165 4.340 -0.000 0.000 0.238 690 R C 2.267 178.573 176.300 0.009 0.000 1.134 690 R CA 2.211 58.316 56.100 0.008 0.000 0.975 690 R CB -0.155 30.149 30.300 0.006 0.000 0.865 690 R HN 0.605 nan 8.270 nan 0.000 0.447 691 K N -1.368 119.038 120.400 0.010 0.000 2.365 691 K HA 0.126 4.446 4.320 -0.000 0.000 0.197 691 K C 1.633 178.242 176.600 0.016 0.000 1.042 691 K CA 0.987 57.282 56.287 0.013 0.000 0.987 691 K CB 0.215 32.722 32.500 0.012 0.000 0.779 691 K HN 0.096 nan 8.250 nan 0.000 0.484 692 A N 1.097 123.926 122.820 0.014 0.000 2.021 692 A HA 0.070 4.390 4.320 -0.000 0.000 0.216 692 A C 1.919 179.513 177.584 0.017 0.000 1.163 692 A CA 0.362 52.408 52.037 0.016 0.000 0.676 692 A CB -0.186 18.822 19.000 0.012 0.000 0.818 692 A HN 0.167 nan 8.150 nan 0.000 0.453 693 L N -0.597 120.635 121.223 0.014 0.000 2.201 693 L HA -0.020 4.320 4.340 -0.000 0.000 0.212 693 L C 1.834 178.714 176.870 0.018 0.000 1.105 693 L CA 1.427 56.276 54.840 0.014 0.000 0.775 693 L CB -0.713 41.352 42.059 0.011 0.000 0.913 693 L HN 0.344 nan 8.230 nan 0.000 0.440 694 M N -2.041 117.571 119.600 0.020 0.000 2.495 694 M HA 0.224 4.703 4.480 -0.000 0.000 0.237 694 M C 1.625 177.946 176.300 0.034 0.000 1.131 694 M CA 0.414 55.728 55.300 0.023 0.000 1.032 694 M CB -0.869 31.742 32.600 0.018 0.000 1.513 694 M HN 0.199 nan 8.290 nan 0.000 0.488 695 G N 0.270 109.096 108.800 0.043 0.000 3.079 695 G HA2 0.247 4.207 3.960 -0.000 0.000 0.233 695 G HA3 0.247 4.207 3.960 -0.000 0.000 0.233 695 G C 0.659 175.629 174.900 0.116 0.000 1.062 695 G CA 0.158 45.298 45.100 0.067 0.000 0.809 695 G HN 0.453 nan 8.290 nan 0.000 0.535 696 K N 0.260 120.722 120.400 0.103 0.000 2.106 696 K HA 0.697 5.017 4.320 -0.000 0.000 0.246 696 K C -0.889 175.835 176.600 0.206 0.000 0.987 696 K CA -0.775 55.600 56.287 0.146 0.000 0.904 696 K CB 0.413 32.922 32.500 0.015 0.000 1.071 696 K HN 0.592 nan 8.250 nan 0.000 0.453 697 Y N 0.000 120.307 120.300 0.011 0.000 2.426 697 Y HA 0.711 5.261 4.550 -0.000 0.000 0.325 697 Y C -0.797 175.114 175.900 0.018 0.000 0.989 697 Y CA -2.123 55.984 58.100 0.012 0.000 1.284 697 Y CB 0.900 39.366 38.460 0.011 0.000 1.104 697 Y HN 0.692 nan 8.280 nan 0.000 0.481 698 D N 1.915 122.298 120.400 -0.029 0.000 2.855 698 D HA 0.490 5.130 4.640 -0.000 0.000 0.247 698 D C -1.467 174.828 176.300 -0.008 0.000 1.066 698 D CA 0.674 54.635 54.000 -0.065 0.000 0.758 698 D CB 1.063 41.762 40.800 -0.168 0.000 2.338 698 D HN 1.132 nan 8.370 nan 0.000 0.460 699 Q N 0.635 120.450 119.800 0.024 0.000 2.837 699 Q HA 0.520 4.860 4.340 -0.000 0.000 0.239 699 Q C -2.102 173.943 176.000 0.076 0.000 1.001 699 Q CA -0.629 55.194 55.803 0.033 0.000 0.960 699 Q CB 0.094 28.820 28.738 -0.020 0.000 1.923 699 Q HN 0.757 nan 8.270 nan 0.000 0.471 700 W N 0.000 121.292 121.300 -0.014 0.000 2.388 700 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 700 W CA 0.000 57.339 57.345 -0.010 0.000 1.226 700 W CB 0.000 29.453 29.460 -0.012 0.000 1.126 700 W HN 0.000 nan 8.180 nan 0.000 0.535