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_I 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 0.000 174.508 174.700 -0.320 0.000 1.109 671 T CA 0.000 61.807 62.100 -0.488 0.000 1.349 671 T CB 0.000 68.232 68.868 -1.060 0.000 0.612 672 T N 0.871 115.281 114.554 -0.241 0.000 2.886 672 T HA 0.527 4.877 4.350 -0.000 0.000 0.292 672 T C -0.222 174.545 174.700 0.113 0.000 1.012 672 T CA -0.549 61.587 62.100 0.060 0.000 0.982 672 T CB 1.507 70.437 68.868 0.104 0.000 1.018 672 T HN 0.991 nan 8.240 nan 0.000 0.451 673 C N 2.813 122.294 119.300 0.301 0.000 2.637 673 C HA 0.258 4.718 4.460 -0.000 0.000 0.418 673 C C 2.054 177.122 174.990 0.129 0.000 1.319 673 C CA 0.160 59.318 59.018 0.234 0.000 1.949 673 C CB -0.720 27.135 27.740 0.192 0.000 2.639 673 C HN 1.012 nan 8.230 nan 0.000 0.594 674 T N 4.214 118.809 114.554 0.068 0.000 3.055 674 T HA -0.078 4.272 4.350 -0.000 0.000 0.265 674 T C 1.553 176.126 174.700 -0.211 0.000 1.111 674 T CA 1.576 63.720 62.100 0.074 0.000 1.118 674 T CB -0.282 68.631 68.868 0.074 0.000 0.909 674 T HN 0.854 nan 8.240 nan 0.000 0.501 675 N N 1.092 119.576 118.700 -0.359 0.000 2.418 675 N HA -0.043 4.697 4.740 -0.000 0.000 0.199 675 N C 1.981 176.934 175.510 -0.929 0.000 1.044 675 N CA 1.331 54.085 53.050 -0.494 0.000 0.943 675 N CB -0.528 37.817 38.487 -0.236 0.000 1.154 675 N HN 0.468 nan 8.380 nan 0.000 0.467 676 C N -1.525 117.400 119.300 -0.626 0.000 2.673 676 C HA 0.480 4.940 4.460 -0.000 0.000 0.264 676 C C 0.718 175.502 174.990 -0.342 0.000 1.304 676 C CA -0.460 58.271 59.018 -0.478 0.000 1.727 676 C CB -1.955 25.670 27.740 -0.191 0.000 1.932 676 C HN 0.496 nan 8.230 nan 0.000 0.563 677 F N 0.405 120.389 119.950 0.056 0.000 2.953 677 F HA -0.217 4.310 4.527 0.000 0.000 0.292 677 F C 0.982 176.834 175.800 0.086 0.000 0.747 677 F CA 0.643 58.681 58.000 0.065 0.000 1.222 677 F CB -2.613 36.410 39.000 0.037 0.000 1.457 677 F HN 0.449 nan 8.300 nan 0.000 0.383 678 T N -0.109 114.556 114.554 0.186 0.000 2.701 678 T HA 0.254 4.604 4.350 -0.000 0.000 0.303 678 T C 0.959 175.814 174.700 0.258 0.000 1.030 678 T CA 0.807 63.004 62.100 0.160 0.000 1.010 678 T CB 1.028 69.937 68.868 0.067 0.000 1.007 678 T HN 0.479 nan 8.240 nan 0.000 0.532 679 Q N -0.189 119.744 119.800 0.222 0.000 2.073 679 Q HA 0.189 4.529 4.340 -0.000 0.000 0.215 679 Q C -0.691 175.441 176.000 0.220 0.000 0.776 679 Q CA -0.123 55.878 55.803 0.331 0.000 1.008 679 Q CB 1.308 30.178 28.738 0.220 0.000 1.196 679 Q HN 0.526 nan 8.270 nan 0.000 0.458 680 T N 0.988 115.571 114.554 0.049 0.000 2.833 680 T HA 0.488 4.838 4.350 -0.000 0.000 0.297 680 T C -0.720 173.845 174.700 -0.224 0.000 1.015 680 T CA -0.325 61.737 62.100 -0.064 0.000 0.963 680 T CB 1.755 70.608 68.868 -0.025 0.000 0.955 680 T HN -0.030 nan 8.240 nan 0.000 0.449 681 T N 2.915 117.226 114.554 -0.405 0.000 3.159 681 T HA 0.423 4.773 4.350 -0.000 0.000 0.343 681 T C -1.810 172.611 174.700 -0.466 0.000 1.364 681 T CA -1.278 60.523 62.100 -0.498 0.000 1.102 681 T CB 1.648 70.030 68.868 -0.811 0.000 1.263 681 T HN 0.263 nan 8.240 nan 0.000 0.477 682 P HA 0.147 nan 4.420 nan 0.000 0.220 682 P C 0.055 177.227 177.300 -0.214 0.000 1.148 682 P CA 0.441 63.420 63.100 -0.203 0.000 0.803 682 P CB 0.219 31.842 31.700 -0.130 0.000 0.782 683 L N -1.761 119.289 121.223 -0.289 0.000 2.565 683 L HA 0.462 4.802 4.340 -0.000 0.000 0.261 683 L C -1.597 175.132 176.870 -0.235 0.000 0.932 683 L CA -1.255 53.466 54.840 -0.199 0.000 0.878 683 L CB 1.322 43.334 42.059 -0.078 0.000 1.333 683 L HN -0.187 nan 8.230 nan 0.000 0.409 684 W N 4.595 125.900 121.300 0.009 0.000 2.283 684 W HA 0.704 5.364 4.660 -0.000 0.000 0.341 684 W C 0.375 176.900 176.519 0.009 0.000 1.206 684 W CA -0.462 56.889 57.345 0.009 0.000 1.294 684 W CB 0.955 30.422 29.460 0.011 0.000 1.154 684 W HN 0.328 nan 8.180 nan 0.000 0.613 685 R N 0.910 121.613 120.500 0.338 0.000 2.905 685 R HA 0.597 4.937 4.340 -0.000 0.000 0.260 685 R C -1.010 175.377 176.300 0.145 0.000 1.086 685 R CA -1.523 54.686 56.100 0.181 0.000 0.978 685 R CB 1.564 31.941 30.300 0.128 0.000 1.215 685 R HN 0.517 nan 8.270 nan 0.000 0.480 686 R N 0.878 121.432 120.500 0.090 0.000 2.502 686 R HA 0.292 4.632 4.340 -0.000 0.000 0.300 686 R C -0.096 176.234 176.300 0.050 0.000 0.984 686 R CA -0.571 55.565 56.100 0.060 0.000 0.882 686 R CB 2.006 32.331 30.300 0.042 0.000 1.180 686 R HN 0.828 nan 8.270 nan 0.000 0.444 687 N N 2.318 121.045 118.700 0.045 0.000 2.294 687 N HA 0.156 4.896 4.740 -0.000 0.000 0.248 687 N C -1.849 173.679 175.510 0.029 0.000 1.300 687 N CA -1.341 51.732 53.050 0.039 0.000 0.925 687 N CB 0.549 39.059 38.487 0.039 0.000 1.188 687 N HN 0.082 nan 8.380 nan 0.000 0.512 688 P HA -0.120 nan 4.420 nan 0.000 0.234 688 P C 0.016 177.326 177.300 0.017 0.000 1.162 688 P CA 1.240 64.352 63.100 0.019 0.000 0.759 688 P CB 0.030 31.741 31.700 0.018 0.000 0.813 689 E N -1.288 118.923 120.200 0.018 0.000 2.603 689 E HA 0.180 4.530 4.350 -0.000 0.000 0.211 689 E C 1.126 177.733 176.600 0.011 0.000 0.995 689 E CA 0.296 56.705 56.400 0.014 0.000 0.990 689 E CB -0.304 29.405 29.700 0.016 0.000 1.036 689 E HN 0.083 nan 8.360 nan 0.000 0.475 690 G N 1.738 110.546 108.800 0.014 0.000 2.196 690 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.268 690 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.268 690 G C 0.288 175.190 174.900 0.004 0.000 0.975 690 G CA 0.822 45.927 45.100 0.009 0.000 0.648 690 G HN 0.450 nan 8.290 nan 0.000 0.538 691 Q N 1.440 121.245 119.800 0.009 0.000 2.395 691 Q HA 0.333 4.673 4.340 -0.000 0.000 0.271 691 Q C -1.945 174.061 176.000 0.011 0.000 1.026 691 Q CA -1.162 54.644 55.803 0.006 0.000 0.900 691 Q CB 0.815 29.564 28.738 0.018 0.000 1.266 691 Q HN 0.299 nan 8.270 nan 0.000 0.430 692 P HA 0.081 nan 4.420 nan 0.000 0.276 692 P C -1.089 176.259 177.300 0.081 0.000 1.253 692 P CA 0.488 63.580 63.100 -0.013 0.000 0.766 692 P CB 0.483 32.086 31.700 -0.162 0.000 0.845 693 L N 3.522 124.850 121.223 0.175 0.000 2.333 693 L HA 0.526 4.866 4.340 -0.000 0.000 0.263 693 L C 1.029 178.106 176.870 0.346 0.000 1.014 693 L CA -1.078 53.882 54.840 0.200 0.000 0.820 693 L CB 2.104 44.235 42.059 0.120 0.000 1.352 693 L HN 0.476 nan 8.230 nan 0.000 0.421 694 C N -1.393 118.044 119.300 0.228 0.000 2.396 694 C HA 0.319 4.779 4.460 -0.000 0.000 0.359 694 C C 1.721 176.721 174.990 0.017 0.000 1.307 694 C CA -0.655 58.412 59.018 0.083 0.000 2.392 694 C CB 0.702 28.428 27.740 -0.023 0.000 2.245 694 C HN 0.929 nan 8.230 nan 0.000 0.615 695 N N 1.014 119.664 118.700 -0.084 0.000 2.069 695 N HA -0.134 4.606 4.740 -0.000 0.000 0.191 695 N C 1.852 177.362 175.510 -0.001 0.000 1.031 695 N CA 2.626 55.648 53.050 -0.046 0.000 0.852 695 N CB -0.724 37.708 38.487 -0.092 0.000 1.018 695 N HN 0.894 nan 8.380 nan 0.000 0.423 696 A N 0.348 123.162 122.820 -0.011 0.000 1.841 696 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 696 A C 2.874 180.503 177.584 0.076 0.000 1.199 696 A CA 1.823 53.877 52.037 0.028 0.000 0.621 696 A CB -1.362 17.634 19.000 -0.008 0.000 0.835 696 A HN 0.568 nan 8.150 nan 0.000 0.445 697 C N -1.020 118.302 119.300 0.036 0.000 2.413 697 C HA -0.035 4.425 4.460 -0.000 0.000 0.277 697 C C 3.033 178.090 174.990 0.111 0.000 1.228 697 C CA 0.770 59.817 59.018 0.048 0.000 1.731 697 C CB -1.777 25.961 27.740 -0.004 0.000 2.042 697 C HN 0.735 nan 8.230 nan 0.000 0.468 698 G N -0.045 108.809 108.800 0.089 0.000 2.418 698 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.217 698 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.217 698 G C 1.506 176.455 174.900 0.082 0.000 1.158 698 G CA 0.962 46.113 45.100 0.086 0.000 0.771 698 G HN 0.446 nan 8.290 nan 0.000 0.545 699 L N -0.320 120.951 121.223 0.080 0.000 2.027 699 L HA 0.143 4.483 4.340 -0.000 0.000 0.206 699 L C 2.451 179.361 176.870 0.068 0.000 1.074 699 L CA 1.586 56.458 54.840 0.053 0.000 0.745 699 L CB -0.831 41.256 42.059 0.046 0.000 0.898 699 L HN 0.224 nan 8.230 nan 0.000 0.433 700 F N -0.478 119.485 119.950 0.022 0.000 2.069 700 F HA -0.283 4.244 4.527 0.000 0.000 0.298 700 F C 2.284 178.129 175.800 0.075 0.000 1.113 700 F CA 2.092 60.144 58.000 0.087 0.000 1.214 700 F CB -0.534 38.522 39.000 0.093 0.000 0.978 700 F HN 0.210 nan 8.300 nan 0.000 0.474 701 L N 1.158 122.552 121.223 0.284 0.000 1.990 701 L HA -0.251 4.089 4.340 -0.000 0.000 0.213 701 L C 2.424 179.299 176.870 0.010 0.000 1.072 701 L CA 2.271 57.209 54.840 0.164 0.000 0.755 701 L CB -1.288 40.856 42.059 0.143 0.000 0.889 701 L HN 0.242 nan 8.230 nan 0.000 0.432 702 K N -0.718 119.675 120.400 -0.011 0.000 2.044 702 K HA -0.212 4.108 4.320 -0.000 0.000 0.210 702 K C 2.145 178.658 176.600 -0.144 0.000 1.049 702 K CA 2.261 58.514 56.287 -0.058 0.000 0.927 702 K CB -0.297 32.178 32.500 -0.043 0.000 0.713 702 K HN 0.457 nan 8.250 nan 0.000 0.443 703 L N -0.594 120.469 121.223 -0.267 0.000 2.179 703 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 703 L C 2.106 178.600 176.870 -0.625 0.000 1.096 703 L CA 0.830 55.383 54.840 -0.478 0.000 0.779 703 L CB -0.190 41.455 42.059 -0.691 0.000 0.922 703 L HN 0.306 nan 8.230 nan 0.000 0.443 704 H N -1.689 117.188 119.070 -0.323 0.000 2.885 704 H HA 0.254 4.810 4.556 -0.000 0.000 0.260 704 H C 1.723 176.952 175.328 -0.164 0.000 0.985 704 H CA 0.898 56.754 56.048 -0.321 0.000 1.210 704 H CB 1.219 30.594 29.762 -0.645 0.000 1.466 704 H HN 0.332 nan 8.280 nan 0.000 0.493 705 G N 1.117 109.907 108.800 -0.017 0.000 2.258 705 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.233 705 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.233 705 G C 0.502 175.448 174.900 0.077 0.000 1.006 705 G CA 0.410 45.525 45.100 0.025 0.000 0.620 705 G HN 0.458 nan 8.290 nan 0.000 0.511 706 V N -0.904 119.096 119.914 0.143 0.000 3.019 706 V HA 0.896 5.016 4.120 -0.000 0.000 0.317 706 V C 1.067 177.347 176.094 0.310 0.000 1.094 706 V CA -0.599 61.818 62.300 0.195 0.000 1.000 706 V CB 1.638 33.578 31.823 0.196 0.000 1.060 706 V HN 1.648 nan 8.190 nan 0.000 0.443 707 V N 2.154 122.181 119.914 0.189 0.000 2.655 707 V HA 0.374 4.494 4.120 -0.000 0.000 0.300 707 V C 0.740 176.852 176.094 0.028 0.000 1.044 707 V CA -0.305 62.074 62.300 0.131 0.000 1.095 707 V CB 0.695 32.539 31.823 0.036 0.000 0.952 707 V HN 1.167 nan 8.190 nan 0.000 0.485 708 R N 7.469 127.885 120.500 -0.139 0.000 2.504 708 R HA 0.186 4.526 4.340 -0.000 0.000 0.291 708 R C -2.226 173.794 176.300 -0.467 0.000 0.974 708 R CA -0.777 54.877 56.100 -0.743 0.000 1.077 708 R CB 0.376 30.346 30.300 -0.551 0.000 0.926 708 R HN 0.780 nan 8.270 nan 0.000 0.407 709 P HA 0.105 nan 4.420 nan 0.000 0.281 709 P C -0.952 176.213 177.300 -0.226 0.000 1.252 709 P CA -0.034 62.910 63.100 -0.259 0.000 0.778 709 P CB 0.950 32.533 31.700 -0.195 0.000 0.895 710 L N 2.191 123.324 121.223 -0.150 0.000 2.331 710 L HA 0.357 4.697 4.340 -0.000 0.000 0.275 710 L C 1.568 178.396 176.870 -0.070 0.000 1.022 710 L CA -0.787 53.984 54.840 -0.115 0.000 0.812 710 L CB 1.506 43.502 42.059 -0.103 0.000 1.257 710 L HN 0.446 nan 8.230 nan 0.000 0.435 711 S N 2.322 117.990 115.700 -0.055 0.000 2.731 711 S HA 0.331 4.801 4.470 -0.000 0.000 0.249 711 S C 0.221 174.811 174.600 -0.016 0.000 1.390 711 S CA -0.460 57.720 58.200 -0.033 0.000 0.964 711 S CB 0.206 63.392 63.200 -0.024 0.000 0.965 711 S HN 0.556 nan 8.310 nan 0.000 0.579 712 L N 0.000 121.218 121.223 -0.008 0.000 2.949 712 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 712 L CA 0.000 54.841 54.840 0.001 0.000 0.813 712 L CB 0.000 42.066 42.059 0.012 0.000 0.961 712 L HN 0.000 nan 8.230 nan 0.000 0.502