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 2vuu_1_N DATA FIRST_RESID 671 DATA SEQUENCE TTCTNCFTQT TPLWRRNPEG QPLCNACGLF LKLHGVVRPL SL 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 671 T HA 0.000 nan 4.350 nan 0.000 0.228 671 T C 0.000 174.475 174.700 -0.375 0.000 1.109 671 T CA 0.000 61.740 62.100 -0.601 0.000 1.349 671 T CB 0.000 68.397 68.868 -0.785 0.000 0.612 672 T N 2.068 116.497 114.554 -0.209 0.000 3.011 672 T HA 0.440 4.790 4.350 -0.000 0.000 0.303 672 T C 0.298 175.205 174.700 0.344 0.000 0.997 672 T CA -0.703 61.516 62.100 0.198 0.000 1.007 672 T CB 1.288 70.228 68.868 0.121 0.000 1.017 672 T HN 1.030 nan 8.240 nan 0.000 0.443 673 C N 3.725 123.397 119.300 0.620 0.000 2.523 673 C HA 0.069 4.529 4.460 -0.000 0.000 0.406 673 C C 2.231 177.437 174.990 0.361 0.000 1.449 673 C CA 0.607 59.913 59.018 0.480 0.000 1.588 673 C CB -0.997 26.908 27.740 0.275 0.000 2.514 673 C HN 1.031 nan 8.230 nan 0.000 0.606 674 T N 4.363 119.075 114.554 0.264 0.000 2.746 674 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 674 T C 1.831 176.576 174.700 0.074 0.000 1.039 674 T CA 2.103 64.345 62.100 0.237 0.000 1.142 674 T CB -0.353 68.606 68.868 0.151 0.000 0.866 674 T HN 0.906 nan 8.240 nan 0.000 0.444 675 N N 0.273 118.945 118.700 -0.048 0.000 2.081 675 N HA -0.109 4.631 4.740 -0.000 0.000 0.191 675 N C 1.994 177.198 175.510 -0.510 0.000 1.053 675 N CA 1.682 54.601 53.050 -0.219 0.000 0.846 675 N CB -0.070 38.346 38.487 -0.117 0.000 1.032 675 N HN 0.546 nan 8.380 nan 0.000 0.431 676 C N -1.282 117.813 119.300 -0.342 0.000 2.791 676 C HA 0.469 4.929 4.460 -0.000 0.000 0.270 676 C C 0.787 175.663 174.990 -0.189 0.000 1.257 676 C CA -0.633 58.172 59.018 -0.354 0.000 1.699 676 C CB -2.025 25.611 27.740 -0.173 0.000 1.904 676 C HN 0.634 nan 8.230 nan 0.000 0.603 677 F N 0.347 120.330 119.950 0.055 0.000 3.006 677 F HA -0.245 4.282 4.527 -0.000 0.000 0.289 677 F C 1.109 176.962 175.800 0.089 0.000 0.772 677 F CA 0.662 58.706 58.000 0.074 0.000 1.162 677 F CB -2.246 36.781 39.000 0.044 0.000 1.382 677 F HN 0.503 nan 8.300 nan 0.000 0.406 678 T N 0.234 114.919 114.554 0.219 0.000 2.860 678 T HA 0.257 4.607 4.350 -0.000 0.000 0.299 678 T C 0.853 175.703 174.700 0.250 0.000 1.045 678 T CA 0.512 62.700 62.100 0.147 0.000 1.071 678 T CB 1.270 70.146 68.868 0.013 0.000 0.985 678 T HN 0.430 nan 8.240 nan 0.000 0.537 679 Q N 0.935 120.863 119.800 0.213 0.000 2.164 679 Q HA 0.221 4.561 4.340 -0.000 0.000 0.226 679 Q C -0.364 175.793 176.000 0.263 0.000 0.813 679 Q CA -0.135 55.868 55.803 0.333 0.000 0.978 679 Q CB 1.221 30.088 28.738 0.214 0.000 1.149 679 Q HN 0.530 nan 8.270 nan 0.000 0.489 680 T N 0.785 115.390 114.554 0.084 0.000 2.791 680 T HA 0.525 4.875 4.350 -0.000 0.000 0.288 680 T C -0.731 173.876 174.700 -0.155 0.000 0.999 680 T CA -0.346 61.756 62.100 0.004 0.000 0.952 680 T CB 1.687 70.560 68.868 0.009 0.000 0.938 680 T HN -0.067 nan 8.240 nan 0.000 0.444 681 T N 2.884 117.286 114.554 -0.253 0.000 3.012 681 T HA 0.450 4.800 4.350 -0.000 0.000 0.330 681 T C -1.835 172.690 174.700 -0.292 0.000 1.321 681 T CA -1.237 60.627 62.100 -0.393 0.000 1.067 681 T CB 1.690 70.068 68.868 -0.815 0.000 1.235 681 T HN 0.282 nan 8.240 nan 0.000 0.479 682 P HA 0.230 nan 4.420 nan 0.000 0.229 682 P C -0.122 177.120 177.300 -0.096 0.000 1.160 682 P CA 0.245 63.280 63.100 -0.108 0.000 0.777 682 P CB 0.298 31.951 31.700 -0.077 0.000 0.814 683 L N -1.406 119.712 121.223 -0.176 0.000 2.588 683 L HA 0.454 4.794 4.340 -0.000 0.000 0.263 683 L C -1.699 175.073 176.870 -0.163 0.000 0.935 683 L CA -0.941 53.846 54.840 -0.089 0.000 0.891 683 L CB 1.372 43.409 42.059 -0.037 0.000 1.318 683 L HN -0.211 nan 8.230 nan 0.000 0.409 684 W N 4.385 125.695 121.300 0.017 0.000 2.359 684 W HA 0.761 5.421 4.660 -0.000 0.000 0.344 684 W C 0.159 176.689 176.519 0.019 0.000 1.170 684 W CA -0.180 57.176 57.345 0.020 0.000 1.296 684 W CB 1.310 30.782 29.460 0.019 0.000 1.197 684 W HN 0.326 nan 8.180 nan 0.000 0.618 685 R N 1.328 122.029 120.500 0.335 0.000 2.795 685 R HA 0.571 4.911 4.340 -0.000 0.000 0.275 685 R C -0.734 175.682 176.300 0.193 0.000 0.981 685 R CA -1.265 54.952 56.100 0.195 0.000 0.917 685 R CB 2.608 32.980 30.300 0.120 0.000 1.202 685 R HN 0.415 nan 8.270 nan 0.000 0.469 686 R N 0.869 121.442 120.500 0.122 0.000 2.828 686 R HA 0.410 4.750 4.340 -0.000 0.000 0.264 686 R C -0.853 175.491 176.300 0.073 0.000 1.022 686 R CA -0.668 55.487 56.100 0.091 0.000 1.021 686 R CB 1.287 31.624 30.300 0.062 0.000 1.163 686 R HN 0.556 nan 8.270 nan 0.000 0.494 687 N N 1.179 119.916 118.700 0.061 0.000 2.459 687 N HA 0.325 5.065 4.740 -0.000 0.000 0.288 687 N C -2.084 173.448 175.510 0.037 0.000 1.186 687 N CA -1.475 51.606 53.050 0.051 0.000 0.917 687 N CB 1.326 39.844 38.487 0.052 0.000 1.219 687 N HN 0.388 nan 8.380 nan 0.000 0.525 688 P HA -0.091 nan 4.420 nan 0.000 0.244 688 P C -0.244 177.069 177.300 0.022 0.000 1.211 688 P CA 1.128 64.242 63.100 0.024 0.000 0.760 688 P CB 0.264 31.977 31.700 0.021 0.000 0.961 689 E N -0.118 120.098 120.200 0.026 0.000 2.734 689 E HA 0.263 4.613 4.350 -0.000 0.000 0.211 689 E C 0.823 177.437 176.600 0.023 0.000 0.991 689 E CA -0.092 56.322 56.400 0.024 0.000 1.065 689 E CB -0.435 29.281 29.700 0.027 0.000 1.047 689 E HN 0.087 nan 8.360 nan 0.000 0.470 690 G N 1.943 110.757 108.800 0.024 0.000 2.233 690 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.270 690 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.270 690 G C 0.084 174.997 174.900 0.022 0.000 1.011 690 G CA 0.725 45.836 45.100 0.019 0.000 0.762 690 G HN 0.406 nan 8.290 nan 0.000 0.511 691 Q N 0.480 120.302 119.800 0.038 0.000 2.259 691 Q HA 0.401 4.741 4.340 -0.000 0.000 0.249 691 Q C -2.285 173.760 176.000 0.075 0.000 0.914 691 Q CA -1.715 54.119 55.803 0.051 0.000 0.904 691 Q CB 1.716 30.491 28.738 0.062 0.000 1.213 691 Q HN 0.271 nan 8.270 nan 0.000 0.428 692 P HA 0.231 nan 4.420 nan 0.000 0.292 692 P C -1.108 176.373 177.300 0.303 0.000 1.326 692 P CA -0.007 63.181 63.100 0.148 0.000 0.787 692 P CB 0.648 32.325 31.700 -0.038 0.000 0.903 693 L N 4.345 125.780 121.223 0.352 0.000 2.376 693 L HA 0.341 4.681 4.340 -0.000 0.000 0.275 693 L C 1.264 178.255 176.870 0.202 0.000 0.987 693 L CA -1.034 53.964 54.840 0.264 0.000 0.828 693 L CB 1.830 43.976 42.059 0.145 0.000 1.249 693 L HN 0.530 nan 8.230 nan 0.000 0.409 694 C N 0.761 120.059 119.300 -0.002 0.000 2.867 694 C HA -0.046 4.414 4.460 -0.000 0.000 0.385 694 C C 1.942 176.819 174.990 -0.187 0.000 1.270 694 C CA -0.056 58.736 59.018 -0.378 0.000 2.000 694 C CB -0.108 27.420 27.740 -0.352 0.000 2.664 694 C HN 1.038 nan 8.230 nan 0.000 0.730 695 N N 1.174 119.728 118.700 -0.243 0.000 2.104 695 N HA -0.098 4.642 4.740 -0.000 0.000 0.190 695 N C 1.837 177.315 175.510 -0.052 0.000 1.024 695 N CA 2.416 55.396 53.050 -0.118 0.000 0.853 695 N CB -0.393 38.015 38.487 -0.131 0.000 1.008 695 N HN 0.890 nan 8.380 nan 0.000 0.424 696 A N 0.135 122.915 122.820 -0.066 0.000 1.835 696 A HA -0.151 4.169 4.320 -0.000 0.000 0.215 696 A C 2.704 180.313 177.584 0.042 0.000 1.199 696 A CA 1.642 53.673 52.037 -0.010 0.000 0.615 696 A CB -1.304 17.669 19.000 -0.045 0.000 0.838 696 A HN 0.573 nan 8.150 nan 0.000 0.444 697 C N -0.793 118.507 119.300 -0.000 0.000 2.398 697 C HA -0.067 4.393 4.460 -0.000 0.000 0.276 697 C C 2.988 178.041 174.990 0.105 0.000 1.222 697 C CA 0.731 59.769 59.018 0.032 0.000 1.746 697 C CB -1.836 25.900 27.740 -0.006 0.000 2.039 697 C HN 0.729 nan 8.230 nan 0.000 0.470 698 G N -0.125 108.719 108.800 0.073 0.000 2.422 698 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.218 698 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.218 698 G C 1.507 176.454 174.900 0.078 0.000 1.146 698 G CA 0.854 46.001 45.100 0.079 0.000 0.769 698 G HN 0.450 nan 8.290 nan 0.000 0.547 699 L N -0.357 120.911 121.223 0.074 0.000 2.027 699 L HA 0.139 4.479 4.340 -0.000 0.000 0.206 699 L C 2.458 179.374 176.870 0.077 0.000 1.074 699 L CA 1.582 56.454 54.840 0.054 0.000 0.745 699 L CB -0.696 41.391 42.059 0.047 0.000 0.898 699 L HN 0.236 nan 8.230 nan 0.000 0.433 700 F N -0.676 119.289 119.950 0.024 0.000 2.069 700 F HA -0.265 4.262 4.527 -0.000 0.000 0.298 700 F C 2.240 178.095 175.800 0.092 0.000 1.113 700 F CA 1.939 60.000 58.000 0.102 0.000 1.214 700 F CB -0.451 38.607 39.000 0.098 0.000 0.978 700 F HN 0.175 nan 8.300 nan 0.000 0.474 701 L N 1.220 122.617 121.223 0.290 0.000 2.012 701 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 701 L C 2.463 179.333 176.870 -0.000 0.000 1.073 701 L CA 2.335 57.273 54.840 0.162 0.000 0.748 701 L CB -1.214 40.937 42.059 0.153 0.000 0.891 701 L HN 0.288 nan 8.230 nan 0.000 0.431 702 K N -0.592 119.798 120.400 -0.017 0.000 2.009 702 K HA -0.214 4.106 4.320 -0.000 0.000 0.210 702 K C 2.075 178.582 176.600 -0.156 0.000 1.049 702 K CA 2.340 58.589 56.287 -0.063 0.000 0.929 702 K CB -0.352 32.121 32.500 -0.045 0.000 0.714 702 K HN 0.438 nan 8.250 nan 0.000 0.440 703 L N -0.155 120.903 121.223 -0.276 0.000 2.056 703 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 703 L C 2.364 178.850 176.870 -0.640 0.000 1.078 703 L CA 1.089 55.636 54.840 -0.489 0.000 0.749 703 L CB -0.429 41.215 42.059 -0.691 0.000 0.901 703 L HN 0.326 nan 8.230 nan 0.000 0.433 704 H N -1.359 117.495 119.070 -0.361 0.000 2.750 704 H HA 0.263 4.819 4.556 -0.000 0.000 0.263 704 H C 1.782 176.989 175.328 -0.201 0.000 0.964 704 H CA 0.900 56.732 56.048 -0.358 0.000 1.205 704 H CB 1.038 30.392 29.762 -0.681 0.000 1.454 704 H HN 0.382 nan 8.280 nan 0.000 0.503 705 G N 1.144 109.912 108.800 -0.055 0.000 2.213 705 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.236 705 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.236 705 G C 0.469 175.405 174.900 0.060 0.000 0.991 705 G CA 0.410 45.512 45.100 0.004 0.000 0.629 705 G HN 0.475 nan 8.290 nan 0.000 0.517 706 V N -1.347 118.640 119.914 0.122 0.000 3.046 706 V HA 0.913 5.033 4.120 -0.000 0.000 0.316 706 V C 0.968 177.260 176.094 0.331 0.000 1.104 706 V CA -0.665 61.752 62.300 0.195 0.000 1.006 706 V CB 1.619 33.563 31.823 0.202 0.000 1.058 706 V HN 1.663 nan 8.190 nan 0.000 0.440 707 V N 0.724 120.765 119.914 0.210 0.000 2.715 707 V HA 0.464 4.584 4.120 -0.000 0.000 0.299 707 V C 0.604 176.720 176.094 0.037 0.000 1.054 707 V CA -0.472 61.918 62.300 0.149 0.000 1.077 707 V CB 0.726 32.576 31.823 0.044 0.000 0.972 707 V HN 1.110 nan 8.190 nan 0.000 0.484 708 R N 6.528 126.929 120.500 -0.165 0.000 2.480 708 R HA 0.220 4.560 4.340 -0.000 0.000 0.303 708 R C -2.181 173.828 176.300 -0.486 0.000 0.985 708 R CA -0.951 54.662 56.100 -0.813 0.000 1.051 708 R CB 0.396 30.326 30.300 -0.617 0.000 0.935 708 R HN 0.773 nan 8.270 nan 0.000 0.410 709 P HA 0.082 nan 4.420 nan 0.000 0.280 709 P C -0.603 176.552 177.300 -0.242 0.000 1.244 709 P CA 0.016 62.955 63.100 -0.269 0.000 0.784 709 P CB 1.076 32.656 31.700 -0.200 0.000 0.913 710 L N 1.171 122.289 121.223 -0.174 0.000 2.793 710 L HA 0.490 4.830 4.340 -0.000 0.000 0.242 710 L C 1.381 178.190 176.870 -0.102 0.000 1.315 710 L CA -0.757 53.995 54.840 -0.146 0.000 1.263 710 L CB 0.186 42.155 42.059 -0.151 0.000 2.076 710 L HN 0.352 nan 8.230 nan 0.000 0.575 711 S N -1.434 114.218 115.700 -0.079 0.000 2.816 711 S HA 0.644 5.114 4.470 -0.000 0.000 0.253 711 S C -0.416 174.160 174.600 -0.039 0.000 1.055 711 S CA -0.638 57.529 58.200 -0.054 0.000 1.032 711 S CB 0.739 63.913 63.200 -0.043 0.000 1.270 711 S HN 0.403 nan 8.310 nan 0.000 0.587 712 L N 0.000 121.208 121.223 -0.025 0.000 2.949 712 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 712 L CA 0.000 54.832 54.840 -0.014 0.000 0.813 712 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 712 L HN 0.000 nan 8.230 nan 0.000 0.502