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 2wx0_1_C DATA FIRST_RESID 663 DATA SEQUENCE DEGAQWNCTA CTFLNHPALI RCEQCEMPRH F 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 663 D HA 0.000 nan 4.640 nan 0.000 0.175 663 D C 0.000 176.310 176.300 0.017 0.000 2.045 663 D CA 0.000 54.007 54.000 0.012 0.000 0.868 663 D CB 0.000 40.806 40.800 0.011 0.000 0.688 664 E N 0.139 120.349 120.200 0.017 0.000 2.372 664 E HA 0.466 4.815 4.350 -0.001 0.000 0.201 664 E C 1.081 177.693 176.600 0.021 0.000 0.938 664 E CA 0.977 57.393 56.400 0.026 0.000 0.944 664 E CB 0.819 30.541 29.700 0.037 0.000 0.937 664 E HN 1.464 nan 8.360 nan 0.000 0.495 665 G N 0.314 109.118 108.800 0.006 0.000 2.428 665 G HA2 0.216 4.175 3.960 -0.001 0.000 0.681 665 G HA3 0.216 4.175 3.960 -0.001 0.000 0.681 665 G C -0.668 174.229 174.900 -0.005 0.000 1.340 665 G CA -0.540 44.564 45.100 0.007 0.000 0.915 665 G HN 0.341 nan 8.290 nan 0.000 0.645 666 A N 0.550 123.373 122.820 0.004 0.000 2.313 666 A HA 0.693 5.012 4.320 -0.001 0.000 0.261 666 A C 0.879 178.476 177.584 0.022 0.000 1.090 666 A CA 0.154 52.187 52.037 -0.006 0.000 0.807 666 A CB 0.215 19.213 19.000 -0.003 0.000 1.055 666 A HN 0.948 nan 8.150 nan 0.000 0.492 667 Q N 0.742 120.520 119.800 -0.037 0.000 2.369 667 Q HA 0.082 4.422 4.340 -0.001 0.000 0.295 667 Q C -0.646 175.379 176.000 0.042 0.000 1.075 667 Q CA 0.887 56.655 55.803 -0.059 0.000 0.941 667 Q CB 0.411 29.054 28.738 -0.159 0.000 1.260 667 Q HN 0.720 nan 8.270 nan 0.000 0.417 668 W N 1.827 123.067 121.300 -0.101 0.000 2.666 668 W HA 0.458 5.118 4.660 0.000 0.000 0.334 668 W C -0.914 175.557 176.519 -0.081 0.000 1.051 668 W CA -1.027 56.262 57.345 -0.094 0.000 1.224 668 W CB 0.540 29.936 29.460 -0.108 0.000 1.405 668 W HN 0.448 nan 8.180 nan 0.000 0.513 669 N N 2.346 121.086 118.700 0.066 0.000 2.422 669 N HA 0.122 4.861 4.740 -0.001 0.000 0.264 669 N C -0.062 175.534 175.510 0.144 0.000 1.063 669 N CA -0.105 52.929 53.050 -0.027 0.000 0.959 669 N CB 1.959 40.440 38.487 -0.010 0.000 1.087 669 N HN 0.470 nan 8.380 nan 0.000 0.483 670 C N 2.695 122.022 119.300 0.045 0.000 2.611 670 C HA -0.012 4.447 4.460 -0.001 0.000 0.416 670 C C 2.180 177.274 174.990 0.173 0.000 1.366 670 C CA 0.290 59.439 59.018 0.218 0.000 1.761 670 C CB -0.542 27.278 27.740 0.133 0.000 2.619 670 C HN 0.719 nan 8.230 nan 0.000 0.606 671 T N 3.982 118.654 114.554 0.196 0.000 2.951 671 T HA -0.024 4.325 4.350 -0.001 0.000 0.268 671 T C 1.738 176.471 174.700 0.055 0.000 1.073 671 T CA 1.666 63.822 62.100 0.093 0.000 1.134 671 T CB -0.022 68.871 68.868 0.041 0.000 0.884 671 T HN 0.911 nan 8.240 nan 0.000 0.479 672 A N 0.169 123.037 122.820 0.080 0.000 1.943 672 A HA 0.064 4.383 4.320 -0.001 0.000 0.213 672 A C 2.338 179.950 177.584 0.047 0.000 1.181 672 A CA 1.136 53.205 52.037 0.053 0.000 0.653 672 A CB -0.373 18.665 19.000 0.062 0.000 0.833 672 A HN 0.728 nan 8.150 nan 0.000 0.451 673 C N -4.030 115.308 119.300 0.064 0.000 3.882 673 C HA 0.438 4.897 4.460 -0.001 0.000 0.340 673 C C 1.451 176.484 174.990 0.071 0.000 1.563 673 C CA 1.151 60.204 59.018 0.059 0.000 1.870 673 C CB 0.028 27.801 27.740 0.054 0.000 2.795 673 C HN 1.335 nan 8.230 nan 0.000 0.692 674 T N -1.964 112.630 114.554 0.067 0.000 7.776 674 T HA -0.285 4.064 4.350 -0.001 0.000 0.302 674 T C -0.144 174.564 174.700 0.013 0.000 2.093 674 T CA 0.961 63.082 62.100 0.035 0.000 3.360 674 T CB -2.872 66.007 68.868 0.018 0.000 1.793 674 T HN 1.413 nan 8.240 nan 0.000 1.076 675 F N 2.288 122.182 119.950 -0.094 0.000 2.629 675 F HA 0.465 4.991 4.527 -0.001 0.000 0.377 675 F C 0.496 176.152 175.800 -0.239 0.000 1.101 675 F CA -0.775 57.139 58.000 -0.143 0.000 1.301 675 F CB 0.423 39.336 39.000 -0.144 0.000 1.062 675 F HN 0.406 nan 8.300 nan 0.000 0.583 676 L N 8.143 128.738 121.223 -1.046 0.000 2.295 676 L HA 0.280 4.619 4.340 -0.001 0.000 0.288 676 L C -0.454 175.875 176.870 -0.902 0.000 1.079 676 L CA -0.023 54.346 54.840 -0.785 0.000 0.830 676 L CB -0.378 41.347 42.059 -0.556 0.000 1.200 676 L HN 0.530 nan 8.230 nan 0.000 0.438 677 N N 2.518 120.692 118.700 -0.876 0.000 2.508 677 N HA 0.142 4.881 4.740 -0.001 0.000 0.285 677 N C -0.503 174.727 175.510 -0.466 0.000 1.144 677 N CA -0.626 51.954 53.050 -0.783 0.000 0.978 677 N CB 0.830 38.428 38.487 -1.481 0.000 1.180 677 N HN 0.571 nan 8.380 nan 0.000 0.484 678 H N 3.195 122.155 119.070 -0.184 0.000 2.928 678 H HA 0.016 4.571 4.556 -0.002 0.000 0.338 678 H C -1.487 173.975 175.328 0.224 0.000 1.047 678 H CA -0.596 55.459 56.048 0.012 0.000 1.435 678 H CB 1.122 30.917 29.762 0.054 0.000 1.428 678 H HN 0.380 nan 8.280 nan 0.000 0.590 679 P HA -0.063 nan 4.420 nan 0.000 0.230 679 P C 0.691 178.218 177.300 0.378 0.000 1.158 679 P CA 1.046 64.332 63.100 0.310 0.000 0.769 679 P CB 0.116 31.850 31.700 0.056 0.000 0.807 680 A N -0.609 122.568 122.820 0.596 0.000 2.218 680 A HA 0.152 4.471 4.320 -0.001 0.000 0.209 680 A C 1.203 178.976 177.584 0.316 0.000 1.168 680 A CA 0.081 52.361 52.037 0.405 0.000 0.804 680 A CB -0.538 18.674 19.000 0.353 0.000 0.834 680 A HN 0.133 nan 8.150 nan 0.000 0.482 681 L N 0.745 122.225 121.223 0.429 0.000 2.312 681 L HA 0.305 4.644 4.340 -0.001 0.000 0.281 681 L C 1.218 178.340 176.870 0.420 0.000 1.070 681 L CA -0.308 54.759 54.840 0.379 0.000 0.805 681 L CB 1.406 43.696 42.059 0.384 0.000 1.174 681 L HN 0.506 nan 8.230 nan 0.000 0.434 682 I N -0.908 119.819 120.570 0.261 0.000 3.427 682 I HA 0.175 4.344 4.170 -0.001 0.000 0.288 682 I C 0.691 176.923 176.117 0.191 0.000 1.249 682 I CA 0.146 61.538 61.300 0.153 0.000 1.421 682 I CB 0.027 38.084 38.000 0.094 0.000 1.086 682 I HN 0.552 nan 8.210 nan 0.000 0.448 683 R N 0.266 120.949 120.500 0.306 0.000 2.807 683 R HA 0.455 4.794 4.340 -0.001 0.000 0.276 683 R C -1.074 175.496 176.300 0.450 0.000 0.979 683 R CA -0.803 55.490 56.100 0.322 0.000 0.928 683 R CB 2.178 32.589 30.300 0.185 0.000 1.191 683 R HN 0.213 nan 8.270 nan 0.000 0.471 684 C N 1.745 121.300 119.300 0.424 0.000 2.634 684 C HA -0.008 4.451 4.460 -0.001 0.000 0.418 684 C C 1.968 177.011 174.990 0.089 0.000 1.373 684 C CA 0.235 59.395 59.018 0.236 0.000 1.756 684 C CB -0.314 27.530 27.740 0.173 0.000 2.589 684 C HN 0.959 nan 8.230 nan 0.000 0.602 685 E N 1.630 121.845 120.200 0.024 0.000 2.204 685 E HA -0.155 4.194 4.350 -0.001 0.000 0.194 685 E C 1.740 178.207 176.600 -0.222 0.000 0.989 685 E CA 1.214 57.579 56.400 -0.059 0.000 0.824 685 E CB 0.138 29.829 29.700 -0.016 0.000 0.756 685 E HN 0.797 nan 8.360 nan 0.000 0.477 686 Q N -0.696 118.890 119.800 -0.356 0.000 2.134 686 Q HA -0.049 4.290 4.340 -0.001 0.000 0.195 686 Q C 2.410 178.309 176.000 -0.168 0.000 0.958 686 Q CA 1.452 57.021 55.803 -0.391 0.000 0.840 686 Q CB 0.356 28.750 28.738 -0.572 0.000 0.918 686 Q HN 0.520 nan 8.270 nan 0.000 0.467 687 C N -1.611 117.641 119.300 -0.080 0.000 3.230 687 C HA 0.388 4.847 4.460 -0.001 0.000 0.300 687 C C 0.749 175.749 174.990 0.017 0.000 1.292 687 C CA -0.164 58.840 59.018 -0.023 0.000 1.707 687 C CB 0.238 27.980 27.740 0.005 0.000 2.181 687 C HN 0.600 nan 8.230 nan 0.000 0.655 688 E N -0.364 119.860 120.200 0.040 0.000 3.916 688 E HA -0.158 4.191 4.350 -0.001 0.000 0.331 688 E C -0.209 176.454 176.600 0.104 0.000 0.729 688 E CA 0.739 57.181 56.400 0.071 0.000 1.222 688 E CB -1.069 28.656 29.700 0.041 0.000 1.633 688 E HN 0.607 nan 8.360 nan 0.000 0.437 689 M N 0.920 120.592 119.600 0.120 0.000 2.252 689 M HA 0.138 4.617 4.480 -0.001 0.000 0.348 689 M C -2.144 174.270 176.300 0.191 0.000 1.334 689 M CA -1.423 53.959 55.300 0.137 0.000 1.071 689 M CB -0.780 31.900 32.600 0.134 0.000 1.763 689 M HN -0.214 nan 8.290 nan 0.000 0.452 690 P HA 0.055 nan 4.420 nan 0.000 0.266 690 P C -0.200 177.187 177.300 0.145 0.000 1.195 690 P CA -0.075 63.112 63.100 0.146 0.000 0.768 690 P CB 0.383 32.149 31.700 0.109 0.000 0.838 691 R N 2.566 123.075 120.500 0.016 0.000 2.537 691 R HA -0.063 4.276 4.340 -0.001 0.000 0.281 691 R C 0.087 176.365 176.300 -0.037 0.000 0.988 691 R CA 0.155 56.075 56.100 -0.299 0.000 1.077 691 R CB -0.107 29.613 30.300 -0.967 0.000 0.932 691 R HN 0.560 nan 8.270 nan 0.000 0.409 692 H N 3.546 122.534 119.070 -0.138 0.000 2.548 692 H HA 0.265 4.820 4.556 -0.001 0.000 0.331 692 H C -1.115 174.075 175.328 -0.231 0.000 1.093 692 H CA 0.011 56.037 56.048 -0.038 0.000 1.367 692 H CB 0.383 30.150 29.762 0.008 0.000 1.455 692 H HN 0.410 nan 8.280 nan 0.000 0.519 693 F N 0.000 119.500 119.950 -0.750 0.000 2.286 693 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 693 F CA 0.000 57.645 58.000 -0.591 0.000 1.383 693 F CB 0.000 38.810 39.000 -0.316 0.000 1.145 693 F HN 0.000 nan 8.300 nan 0.000 0.574