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 2wwz_1_C DATA FIRST_RESID 662 DATA SEQUENCE DDEGAQWNCT ACTFLNHPAL IRCEQCEMPR HF 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 662 D HA 0.000 nan 4.640 nan 0.000 0.175 662 D C 0.000 176.307 176.300 0.012 0.000 2.045 662 D CA 0.000 54.007 54.000 0.012 0.000 0.868 662 D CB 0.000 40.810 40.800 0.016 0.000 0.688 663 D N -1.050 119.361 120.400 0.017 0.000 2.178 663 D HA -0.047 4.592 4.640 -0.002 0.000 0.201 663 D C 1.445 177.757 176.300 0.020 0.000 0.980 663 D CA 1.950 55.960 54.000 0.017 0.000 0.842 663 D CB -0.456 40.355 40.800 0.019 0.000 0.948 663 D HN 0.603 nan 8.370 nan 0.000 0.472 664 E N -0.682 119.533 120.200 0.026 0.000 2.285 664 E HA 0.347 4.696 4.350 -0.002 0.000 0.194 664 E C 1.687 178.301 176.600 0.023 0.000 0.997 664 E CA 0.217 56.637 56.400 0.033 0.000 0.845 664 E CB 0.137 29.866 29.700 0.048 0.000 0.782 664 E HN 0.660 nan 8.360 nan 0.000 0.491 665 G N 1.181 109.987 108.800 0.011 0.000 2.593 665 G HA2 -0.227 3.731 3.960 -0.002 0.000 0.237 665 G HA3 -0.227 3.731 3.960 -0.002 0.000 0.237 665 G C -0.126 174.776 174.900 0.003 0.000 1.312 665 G CA -0.449 44.657 45.100 0.011 0.000 0.896 665 G HN 0.469 nan 8.290 nan 0.000 0.574 666 A N -0.575 122.257 122.820 0.020 0.000 2.286 666 A HA 0.698 5.016 4.320 -0.002 0.000 0.286 666 A C 0.706 178.317 177.584 0.046 0.000 1.097 666 A CA 0.467 52.511 52.037 0.013 0.000 0.821 666 A CB 0.385 19.396 19.000 0.019 0.000 1.076 666 A HN 0.901 nan 8.150 nan 0.000 0.490 667 Q N 0.902 120.697 119.800 -0.008 0.000 2.428 667 Q HA 0.143 4.482 4.340 -0.002 0.000 0.276 667 Q C -0.677 175.375 176.000 0.088 0.000 1.059 667 Q CA 0.809 56.602 55.803 -0.018 0.000 0.923 667 Q CB 0.517 29.175 28.738 -0.134 0.000 1.283 667 Q HN 0.735 nan 8.270 nan 0.000 0.447 668 W N 1.522 122.782 121.300 -0.068 0.000 2.702 668 W HA 0.452 5.110 4.660 -0.003 0.000 0.331 668 W C -1.043 175.447 176.519 -0.048 0.000 1.049 668 W CA -0.994 56.321 57.345 -0.051 0.000 1.230 668 W CB 0.545 29.977 29.460 -0.047 0.000 1.408 668 W HN 0.450 nan 8.180 nan 0.000 0.492 669 N N 2.705 121.472 118.700 0.112 0.000 2.430 669 N HA 0.086 4.825 4.740 -0.002 0.000 0.265 669 N C 0.010 175.637 175.510 0.196 0.000 1.100 669 N CA 0.012 53.072 53.050 0.018 0.000 0.961 669 N CB 1.786 40.285 38.487 0.020 0.000 1.075 669 N HN 0.491 nan 8.380 nan 0.000 0.478 670 C N 3.043 122.400 119.300 0.095 0.000 2.596 670 C HA -0.013 4.446 4.460 -0.002 0.000 0.414 670 C C 2.168 177.295 174.990 0.228 0.000 1.396 670 C CA 0.125 59.312 59.018 0.281 0.000 1.698 670 C CB -0.809 27.020 27.740 0.149 0.000 2.572 670 C HN 0.726 nan 8.230 nan 0.000 0.604 671 T N 4.510 119.226 114.554 0.270 0.000 2.833 671 T HA -0.124 4.225 4.350 -0.002 0.000 0.269 671 T C 1.848 176.613 174.700 0.108 0.000 1.054 671 T CA 1.991 64.212 62.100 0.200 0.000 1.135 671 T CB -0.095 68.949 68.868 0.294 0.000 0.869 671 T HN 0.932 nan 8.240 nan 0.000 0.466 672 A N 0.413 123.283 122.820 0.083 0.000 1.903 672 A HA 0.025 4.344 4.320 -0.002 0.000 0.213 672 A C 2.487 180.094 177.584 0.038 0.000 1.185 672 A CA 1.276 53.330 52.037 0.028 0.000 0.628 672 A CB -0.519 18.482 19.000 0.003 0.000 0.830 672 A HN 0.749 nan 8.150 nan 0.000 0.446 673 C N -3.825 115.511 119.300 0.061 0.000 3.724 673 C HA 0.434 4.892 4.460 -0.002 0.000 0.327 673 C C 1.464 176.498 174.990 0.073 0.000 1.490 673 C CA 1.150 60.200 59.018 0.054 0.000 1.825 673 C CB -0.007 27.757 27.740 0.040 0.000 2.613 673 C HN 1.325 nan 8.230 nan 0.000 0.692 674 T N -2.297 112.304 114.554 0.079 0.000 6.412 674 T HA -0.276 4.073 4.350 -0.002 0.000 0.279 674 T C -0.183 174.537 174.700 0.033 0.000 2.177 674 T CA 0.929 63.062 62.100 0.056 0.000 3.599 674 T CB -2.973 65.918 68.868 0.038 0.000 1.259 674 T HN 1.305 nan 8.240 nan 0.000 1.146 675 F N 2.051 121.942 119.950 -0.098 0.000 2.607 675 F HA 0.494 5.020 4.527 -0.001 0.000 0.374 675 F C 0.521 176.174 175.800 -0.246 0.000 1.104 675 F CA -0.990 56.919 58.000 -0.152 0.000 1.296 675 F CB 0.470 39.373 39.000 -0.161 0.000 1.085 675 F HN 0.381 nan 8.300 nan 0.000 0.584 676 L N 7.908 128.524 121.223 -1.012 0.000 2.295 676 L HA 0.278 4.616 4.340 -0.002 0.000 0.288 676 L C -0.515 175.794 176.870 -0.934 0.000 1.079 676 L CA 0.062 54.427 54.840 -0.791 0.000 0.830 676 L CB -0.464 41.262 42.059 -0.555 0.000 1.200 676 L HN 0.525 nan 8.230 nan 0.000 0.438 677 N N 2.484 120.676 118.700 -0.847 0.000 2.492 677 N HA 0.167 4.905 4.740 -0.002 0.000 0.289 677 N C -0.617 174.641 175.510 -0.421 0.000 1.133 677 N CA -0.596 52.010 53.050 -0.740 0.000 0.961 677 N CB 0.923 38.517 38.487 -1.489 0.000 1.186 677 N HN 0.580 nan 8.380 nan 0.000 0.493 678 H N 3.067 122.038 119.070 -0.165 0.000 2.897 678 H HA 0.036 4.590 4.556 -0.003 0.000 0.347 678 H C -1.523 173.932 175.328 0.211 0.000 1.068 678 H CA -0.626 55.431 56.048 0.014 0.000 1.426 678 H CB 1.187 30.980 29.762 0.052 0.000 1.410 678 H HN 0.366 nan 8.280 nan 0.000 0.597 679 P HA -0.056 nan 4.420 nan 0.000 0.230 679 P C 0.773 178.271 177.300 0.328 0.000 1.158 679 P CA 1.041 64.297 63.100 0.260 0.000 0.769 679 P CB 0.087 31.808 31.700 0.035 0.000 0.807 680 A N -0.470 122.675 122.820 0.541 0.000 2.169 680 A HA 0.092 4.411 4.320 -0.002 0.000 0.212 680 A C 1.291 179.054 177.584 0.298 0.000 1.153 680 A CA 0.258 52.519 52.037 0.373 0.000 0.756 680 A CB -0.695 18.505 19.000 0.333 0.000 0.813 680 A HN 0.147 nan 8.150 nan 0.000 0.471 681 L N 0.544 122.014 121.223 0.411 0.000 2.312 681 L HA 0.322 4.661 4.340 -0.002 0.000 0.281 681 L C 1.124 178.227 176.870 0.389 0.000 1.070 681 L CA -0.291 54.769 54.840 0.366 0.000 0.805 681 L CB 1.392 43.681 42.059 0.383 0.000 1.174 681 L HN 0.521 nan 8.230 nan 0.000 0.434 682 I N -1.160 119.540 120.570 0.217 0.000 4.057 682 I HA 0.265 4.434 4.170 -0.002 0.000 0.334 682 I C 0.527 176.703 176.117 0.100 0.000 1.308 682 I CA -0.106 61.227 61.300 0.055 0.000 1.125 682 I CB 0.211 38.228 38.000 0.027 0.000 1.034 682 I HN 0.535 nan 8.210 nan 0.000 0.401 683 R N 0.431 121.088 120.500 0.261 0.000 2.750 683 R HA 0.456 4.794 4.340 -0.002 0.000 0.281 683 R C -1.070 175.477 176.300 0.411 0.000 0.972 683 R CA -0.716 55.554 56.100 0.283 0.000 0.912 683 R CB 2.312 32.704 30.300 0.154 0.000 1.187 683 R HN 0.254 nan 8.270 nan 0.000 0.464 684 C N 2.183 121.722 119.300 0.399 0.000 2.634 684 C HA -0.008 4.451 4.460 -0.002 0.000 0.418 684 C C 2.029 177.058 174.990 0.066 0.000 1.373 684 C CA 0.209 59.357 59.018 0.217 0.000 1.756 684 C CB -0.262 27.570 27.740 0.153 0.000 2.589 684 C HN 0.985 nan 8.230 nan 0.000 0.602 685 E N 1.765 121.965 120.200 0.000 0.000 2.153 685 E HA -0.193 4.155 4.350 -0.002 0.000 0.194 685 E C 1.615 178.075 176.600 -0.233 0.000 0.988 685 E CA 1.487 57.834 56.400 -0.088 0.000 0.811 685 E CB 0.173 29.838 29.700 -0.059 0.000 0.746 685 E HN 0.805 nan 8.360 nan 0.000 0.466 686 Q N -0.667 118.927 119.800 -0.344 0.000 2.107 686 Q HA -0.033 4.306 4.340 -0.002 0.000 0.195 686 Q C 2.480 178.384 176.000 -0.160 0.000 0.964 686 Q CA 1.433 57.027 55.803 -0.349 0.000 0.833 686 Q CB 0.075 28.526 28.738 -0.478 0.000 0.910 686 Q HN 0.547 nan 8.270 nan 0.000 0.465 687 C N -1.123 118.125 119.300 -0.087 0.000 3.070 687 C HA 0.429 4.887 4.460 -0.002 0.000 0.280 687 C C 1.099 176.086 174.990 -0.006 0.000 1.264 687 C CA 0.216 59.211 59.018 -0.039 0.000 1.690 687 C CB 0.086 27.815 27.740 -0.018 0.000 2.049 687 C HN 0.718 nan 8.230 nan 0.000 0.636 688 E N -0.846 119.364 120.200 0.016 0.000 3.916 688 E HA -0.188 4.161 4.350 -0.002 0.000 0.331 688 E C 0.052 176.695 176.600 0.071 0.000 0.729 688 E CA 0.829 57.256 56.400 0.044 0.000 1.222 688 E CB -1.062 28.649 29.700 0.018 0.000 1.633 688 E HN 0.671 nan 8.360 nan 0.000 0.437 689 M N 1.026 120.673 119.600 0.079 0.000 2.245 689 M HA 0.231 4.709 4.480 -0.002 0.000 0.344 689 M C -2.042 174.340 176.300 0.138 0.000 1.170 689 M CA -1.600 53.745 55.300 0.076 0.000 1.135 689 M CB -0.384 32.241 32.600 0.041 0.000 1.574 689 M HN -0.140 nan 8.290 nan 0.000 0.452 690 P HA 0.085 nan 4.420 nan 0.000 0.267 690 P C 0.583 177.907 177.300 0.039 0.000 1.200 690 P CA 0.014 63.162 63.100 0.080 0.000 0.772 690 P CB 0.505 32.255 31.700 0.083 0.000 0.855 691 R N 2.700 123.047 120.500 -0.256 0.000 2.073 691 R HA -0.114 4.225 4.340 -0.002 0.000 0.234 691 R C 0.386 176.406 176.300 -0.468 0.000 1.134 691 R CA 1.394 57.029 56.100 -0.774 0.000 0.952 691 R CB -0.060 29.173 30.300 -1.778 0.000 0.850 691 R HN 0.595 nan 8.270 nan 0.000 0.433 692 H N -0.952 118.062 119.070 -0.094 0.000 2.472 692 H HA 0.307 4.862 4.556 -0.002 0.000 0.338 692 H C -0.667 174.742 175.328 0.135 0.000 1.133 692 H CA -0.196 55.823 56.048 -0.048 0.000 1.216 692 H CB 1.362 31.047 29.762 -0.128 0.000 1.497 692 H HN 0.137 nan 8.280 nan 0.000 0.500 693 F N 0.000 120.000 119.950 0.083 0.000 0.000 693 F HA 0.000 4.527 4.527 0.000 0.000 0.000 693 F CA 0.000 58.026 58.000 0.044 0.000 0.000 693 F CB 0.000 39.018 39.000 0.030 0.000 0.000 693 F HN 0.000 nan 8.300 nan 0.000 0.000