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_G DATA FIRST_RESID 664 DATA SEQUENCE EGAQWNCTAC TFLNHPALIR CEQCEMPRHF 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 664 E HA 0.000 nan 4.350 nan 0.000 0.291 664 E C 0.000 176.618 176.600 0.030 0.000 1.382 664 E CA 0.000 56.423 56.400 0.038 0.000 0.976 664 E CB 0.000 29.736 29.700 0.059 0.000 0.812 665 G N 0.728 109.536 108.800 0.013 0.000 2.373 665 G HA2 0.307 4.267 3.960 -0.000 0.000 0.634 665 G HA3 0.307 4.267 3.960 -0.000 0.000 0.634 665 G C -0.683 174.210 174.900 -0.012 0.000 1.267 665 G CA -0.253 44.854 45.100 0.011 0.000 1.008 665 G HN 0.599 nan 8.290 nan 0.000 0.497 666 A N -0.821 121.999 122.820 -0.001 0.000 2.282 666 A HA 0.819 5.139 4.320 -0.000 0.000 0.324 666 A C 0.587 178.168 177.584 -0.006 0.000 1.119 666 A CA -0.115 51.907 52.037 -0.025 0.000 0.880 666 A CB 0.588 19.578 19.000 -0.017 0.000 1.294 666 A HN 0.927 nan 8.150 nan 0.000 0.493 667 Q N 0.810 120.572 119.800 -0.064 0.000 2.369 667 Q HA 0.058 4.398 4.340 -0.000 0.000 0.295 667 Q C -0.886 175.129 176.000 0.026 0.000 1.075 667 Q CA 0.825 56.574 55.803 -0.090 0.000 0.941 667 Q CB 0.409 29.041 28.738 -0.177 0.000 1.260 667 Q HN 0.720 nan 8.270 nan 0.000 0.417 668 W N 1.914 123.162 121.300 -0.086 0.000 2.632 668 W HA 0.422 5.084 4.660 0.003 0.000 0.328 668 W C -0.861 175.621 176.519 -0.062 0.000 1.044 668 W CA -1.016 56.288 57.345 -0.069 0.000 1.225 668 W CB 0.522 29.941 29.460 -0.069 0.000 1.396 668 W HN 0.431 nan 8.180 nan 0.000 0.499 669 N N 2.653 121.404 118.700 0.086 0.000 2.470 669 N HA 0.057 4.797 4.740 -0.000 0.000 0.268 669 N C 0.055 175.667 175.510 0.171 0.000 1.136 669 N CA 0.116 53.164 53.050 -0.003 0.000 0.961 669 N CB 1.685 40.182 38.487 0.017 0.000 1.067 669 N HN 0.476 nan 8.380 nan 0.000 0.468 670 C N 2.707 122.029 119.300 0.036 0.000 2.642 670 C HA 0.022 4.482 4.460 -0.000 0.000 0.420 670 C C 2.139 177.257 174.990 0.214 0.000 1.349 670 C CA 0.152 59.300 59.018 0.218 0.000 1.821 670 C CB -0.565 27.244 27.740 0.116 0.000 2.637 670 C HN 0.707 nan 8.230 nan 0.000 0.605 671 T N 3.919 118.636 114.554 0.271 0.000 3.055 671 T HA 0.008 4.358 4.350 -0.000 0.000 0.265 671 T C 1.639 176.413 174.700 0.123 0.000 1.111 671 T CA 1.515 63.735 62.100 0.200 0.000 1.118 671 T CB 0.039 69.073 68.868 0.277 0.000 0.909 671 T HN 0.899 nan 8.240 nan 0.000 0.501 672 A N 0.167 123.050 122.820 0.106 0.000 1.942 672 A HA 0.093 4.413 4.320 -0.000 0.000 0.209 672 A C 2.310 179.927 177.584 0.055 0.000 1.214 672 A CA 0.929 53.000 52.037 0.057 0.000 0.686 672 A CB -0.361 18.659 19.000 0.032 0.000 0.871 672 A HN 0.709 nan 8.150 nan 0.000 0.460 673 C N -3.436 115.906 119.300 0.071 0.000 3.559 673 C HA 0.434 4.894 4.460 -0.000 0.000 0.314 673 C C 1.486 176.525 174.990 0.083 0.000 1.419 673 C CA 1.086 60.144 59.018 0.065 0.000 1.775 673 C CB -0.096 27.676 27.740 0.054 0.000 2.430 673 C HN 1.312 nan 8.230 nan 0.000 0.686 674 T N -2.251 112.353 114.554 0.084 0.000 6.412 674 T HA -0.285 4.065 4.350 -0.000 0.000 0.279 674 T C -0.182 174.533 174.700 0.025 0.000 2.177 674 T CA 0.966 63.098 62.100 0.053 0.000 3.599 674 T CB -2.948 65.941 68.868 0.035 0.000 1.259 674 T HN 1.230 nan 8.240 nan 0.000 1.146 675 F N 1.912 121.808 119.950 -0.090 0.000 2.607 675 F HA 0.493 5.019 4.527 -0.003 0.000 0.374 675 F C 0.533 176.189 175.800 -0.241 0.000 1.104 675 F CA -0.976 56.939 58.000 -0.142 0.000 1.296 675 F CB 0.465 39.378 39.000 -0.145 0.000 1.085 675 F HN 0.353 nan 8.300 nan 0.000 0.584 676 L N 7.863 128.417 121.223 -1.116 0.000 2.295 676 L HA 0.269 4.609 4.340 -0.000 0.000 0.288 676 L C -0.496 175.832 176.870 -0.903 0.000 1.079 676 L CA 0.022 54.361 54.840 -0.837 0.000 0.830 676 L CB -0.576 41.096 42.059 -0.644 0.000 1.200 676 L HN 0.524 nan 8.230 nan 0.000 0.438 677 N N 2.360 120.555 118.700 -0.841 0.000 2.472 677 N HA 0.196 4.936 4.740 -0.000 0.000 0.289 677 N C -0.541 174.697 175.510 -0.454 0.000 1.156 677 N CA -0.596 52.012 53.050 -0.737 0.000 0.940 677 N CB 0.892 38.529 38.487 -1.417 0.000 1.200 677 N HN 0.548 nan 8.380 nan 0.000 0.511 678 H N 1.690 120.663 119.070 -0.163 0.000 2.790 678 H HA 0.061 4.617 4.556 -0.001 0.000 0.358 678 H C -1.527 173.947 175.328 0.244 0.000 1.103 678 H CA -0.794 55.270 56.048 0.027 0.000 1.426 678 H CB 1.235 31.034 29.762 0.062 0.000 1.424 678 H HN 0.304 nan 8.280 nan 0.000 0.599 679 P HA -0.084 nan 4.420 nan 0.000 0.220 679 P C 0.839 178.353 177.300 0.356 0.000 1.148 679 P CA 1.653 64.892 63.100 0.232 0.000 0.803 679 P CB 0.071 31.766 31.700 -0.008 0.000 0.782 680 A N -1.286 121.900 122.820 0.611 0.000 2.167 680 A HA 0.037 4.357 4.320 -0.000 0.000 0.214 680 A C 0.992 178.743 177.584 0.279 0.000 1.151 680 A CA 0.539 52.798 52.037 0.370 0.000 0.735 680 A CB -0.879 18.275 19.000 0.257 0.000 0.802 680 A HN 0.139 nan 8.150 nan 0.000 0.467 681 L N 0.029 121.482 121.223 0.383 0.000 2.309 681 L HA 0.389 4.729 4.340 -0.000 0.000 0.282 681 L C 0.935 178.036 176.870 0.384 0.000 1.036 681 L CA -0.491 54.553 54.840 0.340 0.000 0.806 681 L CB 1.638 43.902 42.059 0.342 0.000 1.220 681 L HN 0.465 nan 8.230 nan 0.000 0.429 682 I N -1.265 119.443 120.570 0.230 0.000 3.883 682 I HA 0.308 4.478 4.170 -0.000 0.000 0.326 682 I C 0.578 176.778 176.117 0.139 0.000 1.283 682 I CA 0.124 61.480 61.300 0.093 0.000 1.161 682 I CB 0.089 38.123 38.000 0.056 0.000 1.012 682 I HN 0.520 nan 8.210 nan 0.000 0.421 683 R N 0.106 120.808 120.500 0.336 0.000 2.725 683 R HA 0.454 4.794 4.340 -0.000 0.000 0.277 683 R C -1.311 175.260 176.300 0.452 0.000 0.987 683 R CA -0.745 55.561 56.100 0.343 0.000 0.901 683 R CB 2.297 32.707 30.300 0.184 0.000 1.207 683 R HN 0.321 nan 8.270 nan 0.000 0.463 684 C N 2.297 121.843 119.300 0.410 0.000 2.648 684 C HA 0.064 4.524 4.460 -0.000 0.000 0.419 684 C C 1.753 176.787 174.990 0.073 0.000 1.352 684 C CA 0.117 59.252 59.018 0.194 0.000 1.816 684 C CB -0.174 27.657 27.740 0.151 0.000 2.598 684 C HN 0.897 nan 8.230 nan 0.000 0.598 685 E N 1.218 121.424 120.200 0.009 0.000 2.118 685 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 685 E C 1.938 178.429 176.600 -0.182 0.000 0.992 685 E CA 1.550 57.905 56.400 -0.075 0.000 0.804 685 E CB 0.168 29.810 29.700 -0.098 0.000 0.741 685 E HN 0.751 nan 8.360 nan 0.000 0.458 686 Q N -0.824 118.807 119.800 -0.282 0.000 2.033 686 Q HA -0.087 4.253 4.340 -0.000 0.000 0.196 686 Q C 2.404 178.327 176.000 -0.129 0.000 0.970 686 Q CA 1.551 57.181 55.803 -0.288 0.000 0.828 686 Q CB 0.006 28.523 28.738 -0.369 0.000 0.895 686 Q HN 0.496 nan 8.270 nan 0.000 0.440 687 C N -1.882 117.381 119.300 -0.062 0.000 3.491 687 C HA 0.423 4.883 4.460 -0.000 0.000 0.298 687 C C 0.605 175.599 174.990 0.007 0.000 1.424 687 C CA -0.313 58.691 59.018 -0.023 0.000 1.772 687 C CB 0.291 28.026 27.740 -0.008 0.000 2.447 687 C HN 0.575 nan 8.230 nan 0.000 0.670 688 E N -1.028 119.191 120.200 0.032 0.000 3.916 688 E HA -0.282 4.068 4.350 -0.000 0.000 0.331 688 E C 0.180 176.830 176.600 0.084 0.000 0.729 688 E CA 0.967 57.403 56.400 0.060 0.000 1.222 688 E CB -1.396 28.321 29.700 0.029 0.000 1.633 688 E HN 0.698 nan 8.360 nan 0.000 0.437 689 M N 2.007 121.663 119.600 0.092 0.000 2.269 689 M HA 0.108 4.588 4.480 -0.000 0.000 0.350 689 M C -2.400 174.010 176.300 0.184 0.000 1.429 689 M CA -1.412 53.939 55.300 0.086 0.000 1.063 689 M CB 0.391 33.039 32.600 0.081 0.000 1.841 689 M HN -0.272 nan 8.290 nan 0.000 0.455 690 P HA 0.067 nan 4.420 nan 0.000 0.268 690 P C -0.224 177.148 177.300 0.121 0.000 1.205 690 P CA -0.017 63.160 63.100 0.128 0.000 0.771 690 P CB 0.452 32.235 31.700 0.138 0.000 0.858 691 R N 2.469 122.773 120.500 -0.327 0.000 2.075 691 R HA -0.079 4.261 4.340 -0.000 0.000 0.232 691 R C 0.284 176.261 176.300 -0.538 0.000 1.126 691 R CA 1.233 56.785 56.100 -0.913 0.000 0.963 691 R CB 0.015 29.106 30.300 -2.015 0.000 0.858 691 R HN 0.588 nan 8.270 nan 0.000 0.435 692 H N -0.940 118.039 119.070 -0.152 0.000 2.524 692 H HA 0.344 4.901 4.556 0.001 0.000 0.353 692 H C -0.799 174.570 175.328 0.067 0.000 1.136 692 H CA -0.262 55.672 56.048 -0.190 0.000 1.193 692 H CB 1.389 31.030 29.762 -0.201 0.000 1.558 692 H HN 0.122 nan 8.280 nan 0.000 0.515 693 F N 0.000 119.992 119.950 0.070 0.000 2.286 693 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 693 F CA 0.000 58.018 58.000 0.030 0.000 1.383 693 F CB 0.000 39.010 39.000 0.017 0.000 1.145 693 F HN 0.000 nan 8.300 nan 0.000 0.574