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_M DATA FIRST_RESID 670 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 670 T HA 0.000 nan 4.350 nan 0.000 0.228 670 T C 0.000 174.489 174.700 -0.352 0.000 1.109 670 T CA 0.000 61.812 62.100 -0.480 0.000 1.349 670 T CB 0.000 68.368 68.868 -0.833 0.000 0.612 671 T N 0.496 114.817 114.554 -0.388 0.000 3.193 671 T HA 0.502 4.852 4.350 -0.000 0.000 0.332 671 T C -0.446 174.304 174.700 0.083 0.000 1.208 671 T CA -0.523 61.577 62.100 -0.000 0.000 1.080 671 T CB 1.393 70.319 68.868 0.097 0.000 1.180 671 T HN 1.090 nan 8.240 nan 0.000 0.469 672 C N 2.919 122.422 119.300 0.339 0.000 2.642 672 C HA 0.213 4.673 4.460 -0.000 0.000 0.420 672 C C 2.207 177.254 174.990 0.095 0.000 1.349 672 C CA 0.529 59.699 59.018 0.253 0.000 1.821 672 C CB -0.595 27.263 27.740 0.196 0.000 2.637 672 C HN 1.021 nan 8.230 nan 0.000 0.605 673 T N 4.138 118.715 114.554 0.038 0.000 2.951 673 T HA -0.101 4.249 4.350 -0.000 0.000 0.268 673 T C 1.895 176.411 174.700 -0.306 0.000 1.073 673 T CA 1.464 63.583 62.100 0.032 0.000 1.134 673 T CB -0.234 68.661 68.868 0.046 0.000 0.884 673 T HN 0.817 nan 8.240 nan 0.000 0.479 674 N N 0.556 119.023 118.700 -0.390 0.000 2.240 674 N HA -0.052 4.688 4.740 -0.000 0.000 0.187 674 N C 2.093 177.096 175.510 -0.845 0.000 1.042 674 N CA 1.580 54.328 53.050 -0.503 0.000 0.861 674 N CB 0.026 38.375 38.487 -0.230 0.000 1.026 674 N HN 0.512 nan 8.380 nan 0.000 0.441 675 C N -1.156 117.789 119.300 -0.592 0.000 2.780 675 C HA 0.440 4.900 4.460 -0.000 0.000 0.267 675 C C 0.526 175.335 174.990 -0.301 0.000 1.266 675 C CA -0.471 58.294 59.018 -0.421 0.000 1.709 675 C CB -1.593 26.042 27.740 -0.174 0.000 1.975 675 C HN 0.438 nan 8.230 nan 0.000 0.582 676 F N 0.540 120.530 119.950 0.067 0.000 2.953 676 F HA -0.156 4.371 4.527 -0.000 0.000 0.292 676 F C 0.828 176.690 175.800 0.105 0.000 0.747 676 F CA 1.002 59.050 58.000 0.080 0.000 1.222 676 F CB -2.854 36.174 39.000 0.047 0.000 1.457 676 F HN 0.437 nan 8.300 nan 0.000 0.383 677 T N -0.061 114.608 114.554 0.192 0.000 2.900 677 T HA 0.307 4.657 4.350 -0.000 0.000 0.307 677 T C 1.054 175.930 174.700 0.293 0.000 1.065 677 T CA 0.549 62.747 62.100 0.164 0.000 1.105 677 T CB 1.039 69.937 68.868 0.051 0.000 0.979 677 T HN 0.457 nan 8.240 nan 0.000 0.544 678 Q N 1.127 121.078 119.800 0.251 0.000 2.164 678 Q HA 0.210 4.550 4.340 -0.000 0.000 0.226 678 Q C -0.287 175.883 176.000 0.282 0.000 0.813 678 Q CA -0.039 55.983 55.803 0.365 0.000 0.978 678 Q CB 1.199 30.076 28.738 0.230 0.000 1.149 678 Q HN 0.518 nan 8.270 nan 0.000 0.489 679 T N 0.669 115.276 114.554 0.089 0.000 2.809 679 T HA 0.472 4.822 4.350 -0.000 0.000 0.296 679 T C -0.767 173.809 174.700 -0.206 0.000 1.015 679 T CA -0.225 61.859 62.100 -0.026 0.000 0.954 679 T CB 1.494 70.357 68.868 -0.009 0.000 0.950 679 T HN -0.100 nan 8.240 nan 0.000 0.450 680 T N 3.124 117.453 114.554 -0.375 0.000 3.012 680 T HA 0.456 4.806 4.350 -0.000 0.000 0.330 680 T C -1.740 172.701 174.700 -0.433 0.000 1.321 680 T CA -1.340 60.449 62.100 -0.519 0.000 1.067 680 T CB 1.677 69.962 68.868 -0.972 0.000 1.235 680 T HN 0.254 nan 8.240 nan 0.000 0.479 681 P HA 0.182 nan 4.420 nan 0.000 0.223 681 P C -0.028 177.163 177.300 -0.182 0.000 1.151 681 P CA 0.362 63.353 63.100 -0.182 0.000 0.787 681 P CB 0.227 31.854 31.700 -0.121 0.000 0.788 682 L N -1.691 119.372 121.223 -0.267 0.000 2.526 682 L HA 0.503 4.843 4.340 -0.000 0.000 0.263 682 L C -1.797 174.938 176.870 -0.225 0.000 0.943 682 L CA -1.227 53.512 54.840 -0.168 0.000 0.859 682 L CB 1.372 43.388 42.059 -0.072 0.000 1.313 682 L HN -0.207 nan 8.230 nan 0.000 0.406 683 W N 4.489 125.794 121.300 0.008 0.000 2.381 683 W HA 0.764 5.424 4.660 -0.000 0.000 0.329 683 W C 0.424 176.948 176.519 0.008 0.000 1.157 683 W CA -0.305 57.046 57.345 0.009 0.000 1.240 683 W CB 1.476 30.943 29.460 0.010 0.000 1.199 683 W HN 0.433 nan 8.180 nan 0.000 0.579 684 R N 0.773 121.475 120.500 0.336 0.000 2.950 684 R HA 0.714 5.054 4.340 -0.000 0.000 0.253 684 R C -0.653 175.745 176.300 0.162 0.000 1.168 684 R CA -1.214 54.996 56.100 0.184 0.000 1.014 684 R CB 2.166 32.539 30.300 0.122 0.000 1.228 684 R HN 0.555 nan 8.270 nan 0.000 0.487 685 R N -0.340 120.219 120.500 0.099 0.000 2.817 685 R HA 0.469 4.809 4.340 -0.000 0.000 0.268 685 R C -1.084 175.247 176.300 0.051 0.000 1.027 685 R CA -1.033 55.107 56.100 0.067 0.000 0.928 685 R CB 0.931 31.258 30.300 0.045 0.000 1.228 685 R HN 0.295 nan 8.270 nan 0.000 0.469 686 N N 0.227 118.950 118.700 0.039 0.000 2.466 686 N HA 0.285 5.025 4.740 -0.000 0.000 0.294 686 N C -1.977 173.547 175.510 0.024 0.000 1.129 686 N CA -2.218 50.852 53.050 0.032 0.000 0.931 686 N CB 1.835 40.339 38.487 0.029 0.000 1.193 686 N HN 0.397 nan 8.380 nan 0.000 0.500 687 P HA -0.120 nan 4.420 nan 0.000 0.222 687 P C -0.003 177.305 177.300 0.013 0.000 1.142 687 P CA 1.259 64.368 63.100 0.016 0.000 0.788 687 P CB 0.147 31.856 31.700 0.014 0.000 0.767 688 E N -1.278 118.931 120.200 0.014 0.000 2.499 688 E HA 0.316 4.666 4.350 -0.000 0.000 0.207 688 E C 0.685 177.290 176.600 0.009 0.000 1.034 688 E CA -0.140 56.267 56.400 0.011 0.000 1.098 688 E CB -0.877 28.831 29.700 0.013 0.000 1.148 688 E HN 0.009 nan 8.360 nan 0.000 0.447 689 G N 1.617 110.423 108.800 0.009 0.000 2.273 689 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.280 689 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.280 689 G C -0.221 174.679 174.900 0.001 0.000 1.047 689 G CA 0.004 45.106 45.100 0.002 0.000 0.869 689 G HN 0.323 nan 8.290 nan 0.000 0.502 690 Q N 0.191 119.999 119.800 0.012 0.000 2.274 690 Q HA 0.340 4.680 4.340 -0.000 0.000 0.256 690 Q C -2.217 173.795 176.000 0.021 0.000 0.927 690 Q CA -1.821 53.991 55.803 0.016 0.000 0.939 690 Q CB 2.122 30.876 28.738 0.027 0.000 1.201 690 Q HN 0.346 nan 8.270 nan 0.000 0.426 691 P HA 0.206 nan 4.420 nan 0.000 0.282 691 P C -0.725 176.646 177.300 0.118 0.000 1.274 691 P CA 0.046 63.143 63.100 -0.005 0.000 0.770 691 P CB 0.652 32.250 31.700 -0.170 0.000 0.867 692 L N 4.407 125.767 121.223 0.229 0.000 2.381 692 L HA 0.336 4.676 4.340 -0.000 0.000 0.274 692 L C 1.133 178.217 176.870 0.356 0.000 0.988 692 L CA -1.029 53.958 54.840 0.246 0.000 0.824 692 L CB 1.907 44.045 42.059 0.132 0.000 1.263 692 L HN 0.524 nan 8.230 nan 0.000 0.410 693 C N 0.568 120.027 119.300 0.265 0.000 2.801 693 C HA 0.012 4.472 4.460 -0.000 0.000 0.376 693 C C 1.831 176.781 174.990 -0.066 0.000 1.323 693 C CA -0.212 58.757 59.018 -0.082 0.000 2.170 693 C CB -0.089 27.544 27.740 -0.179 0.000 2.650 693 C HN 1.067 nan 8.230 nan 0.000 0.736 694 N N 0.663 119.258 118.700 -0.175 0.000 2.069 694 N HA -0.157 4.582 4.740 -0.000 0.000 0.191 694 N C 1.976 177.470 175.510 -0.028 0.000 1.031 694 N CA 1.552 54.549 53.050 -0.088 0.000 0.852 694 N CB -0.246 38.168 38.487 -0.122 0.000 1.018 694 N HN 0.874 nan 8.380 nan 0.000 0.423 695 A N 0.655 123.451 122.820 -0.039 0.000 1.851 695 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 695 A C 2.671 180.294 177.584 0.065 0.000 1.195 695 A CA 1.591 53.636 52.037 0.014 0.000 0.622 695 A CB -1.224 17.765 19.000 -0.018 0.000 0.831 695 A HN 0.617 nan 8.150 nan 0.000 0.444 696 C N -1.048 118.267 119.300 0.025 0.000 2.413 696 C HA -0.020 4.440 4.460 -0.000 0.000 0.276 696 C C 2.991 178.041 174.990 0.101 0.000 1.248 696 C CA 0.741 59.784 59.018 0.042 0.000 1.742 696 C CB -1.699 26.037 27.740 -0.007 0.000 2.017 696 C HN 0.739 nan 8.230 nan 0.000 0.481 697 G N -0.199 108.649 108.800 0.080 0.000 2.402 697 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.216 697 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.216 697 G C 1.502 176.448 174.900 0.077 0.000 1.162 697 G CA 0.750 45.898 45.100 0.080 0.000 0.777 697 G HN 0.444 nan 8.290 nan 0.000 0.539 698 L N -0.352 120.914 121.223 0.072 0.000 2.027 698 L HA 0.160 4.500 4.340 -0.000 0.000 0.206 698 L C 2.448 179.356 176.870 0.063 0.000 1.074 698 L CA 1.527 56.394 54.840 0.045 0.000 0.745 698 L CB -0.695 41.385 42.059 0.034 0.000 0.898 698 L HN 0.212 nan 8.230 nan 0.000 0.433 699 F N -0.496 119.467 119.950 0.021 0.000 2.095 699 F HA -0.263 4.264 4.527 -0.000 0.000 0.298 699 F C 2.224 178.071 175.800 0.079 0.000 1.104 699 F CA 1.984 60.040 58.000 0.093 0.000 1.232 699 F CB -0.456 38.608 39.000 0.107 0.000 0.987 699 F HN 0.203 nan 8.300 nan 0.000 0.475 700 L N 0.967 122.373 121.223 0.305 0.000 2.012 700 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 700 L C 2.415 179.298 176.870 0.020 0.000 1.073 700 L CA 2.257 57.208 54.840 0.185 0.000 0.748 700 L CB -1.152 40.994 42.059 0.145 0.000 0.891 700 L HN 0.216 nan 8.230 nan 0.000 0.431 701 K N -0.619 119.773 120.400 -0.013 0.000 2.032 701 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 701 K C 2.012 178.515 176.600 -0.161 0.000 1.048 701 K CA 2.229 58.478 56.287 -0.064 0.000 0.927 701 K CB -0.278 32.193 32.500 -0.049 0.000 0.712 701 K HN 0.478 nan 8.250 nan 0.000 0.441 702 L N -0.747 120.296 121.223 -0.299 0.000 2.240 702 L HA -0.083 4.257 4.340 -0.000 0.000 0.211 702 L C 1.993 178.427 176.870 -0.726 0.000 1.106 702 L CA 0.612 55.135 54.840 -0.528 0.000 0.793 702 L CB -0.265 41.353 42.059 -0.735 0.000 0.927 702 L HN 0.292 nan 8.230 nan 0.000 0.446 703 H N -1.089 117.780 119.070 -0.335 0.000 2.855 703 H HA 0.261 4.817 4.556 -0.000 0.000 0.259 703 H C 1.762 177.006 175.328 -0.141 0.000 0.972 703 H CA 0.874 56.728 56.048 -0.324 0.000 1.213 703 H CB 1.260 30.611 29.762 -0.686 0.000 1.451 703 H HN 0.302 nan 8.280 nan 0.000 0.484 704 G N 1.157 109.957 108.800 0.001 0.000 2.234 704 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.235 704 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.235 704 G C 0.478 175.435 174.900 0.095 0.000 0.997 704 G CA 0.438 45.562 45.100 0.039 0.000 0.623 704 G HN 0.499 nan 8.290 nan 0.000 0.514 705 V N -0.943 119.078 119.914 0.178 0.000 3.046 705 V HA 0.910 5.030 4.120 -0.000 0.000 0.316 705 V C 0.977 177.247 176.094 0.294 0.000 1.104 705 V CA -0.587 61.837 62.300 0.207 0.000 1.006 705 V CB 1.719 33.664 31.823 0.204 0.000 1.058 705 V HN 1.688 nan 8.190 nan 0.000 0.440 706 V N 0.906 120.917 119.914 0.162 0.000 2.637 706 V HA 0.445 4.565 4.120 -0.000 0.000 0.296 706 V C 0.645 176.724 176.094 -0.023 0.000 1.046 706 V CA -0.479 61.878 62.300 0.095 0.000 1.066 706 V CB 0.571 32.406 31.823 0.020 0.000 0.968 706 V HN 1.161 nan 8.190 nan 0.000 0.483 707 R N 6.538 126.940 120.500 -0.163 0.000 2.486 707 R HA 0.186 4.526 4.340 -0.000 0.000 0.303 707 R C -2.161 173.888 176.300 -0.419 0.000 0.958 707 R CA -0.874 54.842 56.100 -0.640 0.000 1.077 707 R CB 0.322 30.350 30.300 -0.454 0.000 0.921 707 R HN 0.788 nan 8.270 nan 0.000 0.406 708 P HA 0.108 nan 4.420 nan 0.000 0.281 708 P C -0.838 176.336 177.300 -0.209 0.000 1.252 708 P CA -0.029 62.925 63.100 -0.244 0.000 0.778 708 P CB 0.976 32.560 31.700 -0.193 0.000 0.895 709 L N 1.703 122.842 121.223 -0.140 0.000 2.331 709 L HA 0.437 4.777 4.340 -0.000 0.000 0.268 709 L C 1.512 178.343 176.870 -0.066 0.000 1.015 709 L CA -0.763 54.014 54.840 -0.105 0.000 0.807 709 L CB 1.308 43.312 42.059 -0.091 0.000 1.293 709 L HN 0.406 nan 8.230 nan 0.000 0.451 710 S N 0.135 115.806 115.700 -0.048 0.000 2.549 710 S HA 0.621 5.091 4.470 -0.000 0.000 0.260 710 S C 0.109 174.700 174.600 -0.014 0.000 1.217 710 S CA -0.723 57.459 58.200 -0.030 0.000 1.001 710 S CB 0.358 63.543 63.200 -0.024 0.000 1.059 710 S HN 0.502 nan 8.310 nan 0.000 0.537 711 L N 0.000 121.219 121.223 -0.007 0.000 2.949 711 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 711 L CA 0.000 54.841 54.840 0.001 0.000 0.813 711 L CB 0.000 42.065 42.059 0.010 0.000 0.961 711 L HN 0.000 nan 8.230 nan 0.000 0.502