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_O DATA FIRST_RESID 671 DATA SEQUENCE TTCTNCFTQT TPLWRRNPEG QPLCNACGLF LKLHGVVRPL S 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 0.000 174.677 174.700 -0.038 0.000 1.109 671 T CA 0.000 61.958 62.100 -0.237 0.000 1.349 671 T CB 0.000 68.365 68.868 -0.838 0.000 0.612 672 T N 0.329 114.817 114.554 -0.111 0.000 2.991 672 T HA 0.459 4.809 4.350 -0.000 0.000 0.303 672 T C -0.303 174.486 174.700 0.149 0.000 1.015 672 T CA -0.469 61.721 62.100 0.150 0.000 1.007 672 T CB 0.687 69.636 68.868 0.135 0.000 1.034 672 T HN 1.024 nan 8.240 nan 0.000 0.446 673 C N 5.232 124.754 119.300 0.370 0.000 2.633 673 C HA 0.266 4.726 4.460 -0.000 0.000 0.415 673 C C 2.222 177.166 174.990 -0.078 0.000 1.393 673 C CA 0.566 59.739 59.018 0.257 0.000 1.700 673 C CB -0.963 26.891 27.740 0.189 0.000 2.541 673 C HN 1.052 nan 8.230 nan 0.000 0.603 674 T N 4.257 118.761 114.554 -0.084 0.000 2.699 674 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 674 T C 1.938 176.369 174.700 -0.449 0.000 1.036 674 T CA 2.264 64.245 62.100 -0.199 0.000 1.147 674 T CB -0.263 68.550 68.868 -0.092 0.000 0.862 674 T HN 0.879 nan 8.240 nan 0.000 0.446 675 N N 0.385 118.863 118.700 -0.369 0.000 2.240 675 N HA -0.067 4.673 4.740 -0.000 0.000 0.187 675 N C 2.236 177.408 175.510 -0.562 0.000 1.042 675 N CA 1.632 54.443 53.050 -0.399 0.000 0.861 675 N CB -0.243 38.140 38.487 -0.172 0.000 1.026 675 N HN 0.562 nan 8.380 nan 0.000 0.441 676 C N -0.784 118.323 119.300 -0.322 0.000 2.618 676 C HA 0.399 4.859 4.460 -0.000 0.000 0.264 676 C C 0.843 175.887 174.990 0.090 0.000 1.334 676 C CA -0.398 58.564 59.018 -0.093 0.000 1.731 676 C CB -2.068 25.651 27.740 -0.034 0.000 1.852 676 C HN 0.468 nan 8.230 nan 0.000 0.566 677 F N 0.393 120.378 119.950 0.058 0.000 3.006 677 F HA -0.201 4.326 4.527 -0.000 0.000 0.289 677 F C 0.967 176.819 175.800 0.087 0.000 0.772 677 F CA 1.012 59.055 58.000 0.072 0.000 1.162 677 F CB -2.672 36.353 39.000 0.042 0.000 1.382 677 F HN 0.469 nan 8.300 nan 0.000 0.406 678 T N -0.320 114.345 114.554 0.185 0.000 2.766 678 T HA 0.341 4.691 4.350 -0.000 0.000 0.295 678 T C 0.990 175.825 174.700 0.226 0.000 1.024 678 T CA 0.625 62.808 62.100 0.138 0.000 1.018 678 T CB 1.114 69.992 68.868 0.017 0.000 1.002 678 T HN 0.463 nan 8.240 nan 0.000 0.532 679 Q N -0.056 119.854 119.800 0.184 0.000 2.081 679 Q HA 0.189 4.529 4.340 -0.000 0.000 0.220 679 Q C -0.585 175.534 176.000 0.198 0.000 0.775 679 Q CA -0.113 55.870 55.803 0.300 0.000 0.983 679 Q CB 1.295 30.163 28.738 0.217 0.000 1.188 679 Q HN 0.527 nan 8.270 nan 0.000 0.458 680 T N 0.843 115.414 114.554 0.027 0.000 2.791 680 T HA 0.514 4.864 4.350 -0.000 0.000 0.288 680 T C -0.686 173.886 174.700 -0.213 0.000 0.999 680 T CA -0.258 61.810 62.100 -0.052 0.000 0.952 680 T CB 1.818 70.672 68.868 -0.023 0.000 0.938 680 T HN -0.111 nan 8.240 nan 0.000 0.444 681 T N 3.126 117.482 114.554 -0.331 0.000 3.159 681 T HA 0.407 4.757 4.350 -0.000 0.000 0.343 681 T C -1.804 172.681 174.700 -0.357 0.000 1.364 681 T CA -1.133 60.701 62.100 -0.443 0.000 1.102 681 T CB 1.585 69.962 68.868 -0.819 0.000 1.263 681 T HN 0.283 nan 8.240 nan 0.000 0.477 682 P HA 0.166 nan 4.420 nan 0.000 0.222 682 P C -0.043 177.178 177.300 -0.133 0.000 1.147 682 P CA 0.387 63.402 63.100 -0.141 0.000 0.790 682 P CB 0.280 31.922 31.700 -0.095 0.000 0.780 683 L N -1.556 119.544 121.223 -0.205 0.000 2.565 683 L HA 0.465 4.805 4.340 -0.000 0.000 0.261 683 L C -1.915 174.853 176.870 -0.169 0.000 0.932 683 L CA -1.249 53.522 54.840 -0.115 0.000 0.878 683 L CB 1.350 43.382 42.059 -0.044 0.000 1.333 683 L HN -0.199 nan 8.230 nan 0.000 0.409 684 W N 4.992 126.293 121.300 0.002 0.000 2.365 684 W HA 0.660 5.320 4.660 -0.000 0.000 0.316 684 W C 0.372 176.890 176.519 -0.001 0.000 1.164 684 W CA -0.404 56.940 57.345 -0.001 0.000 1.204 684 W CB 1.208 30.667 29.460 -0.002 0.000 1.213 684 W HN 0.279 nan 8.180 nan 0.000 0.539 685 R N 2.392 123.069 120.500 0.295 0.000 2.668 685 R HA 0.561 4.901 4.340 -0.000 0.000 0.279 685 R C -0.444 175.953 176.300 0.161 0.000 0.976 685 R CA -1.302 54.899 56.100 0.168 0.000 0.978 685 R CB 1.785 32.148 30.300 0.105 0.000 1.133 685 R HN 0.556 nan 8.270 nan 0.000 0.484 686 R N 1.050 121.606 120.500 0.094 0.000 2.320 686 R HA 0.223 4.563 4.340 -0.000 0.000 0.319 686 R C -0.234 176.090 176.300 0.040 0.000 0.969 686 R CA -0.991 55.143 56.100 0.057 0.000 0.857 686 R CB 0.527 30.849 30.300 0.035 0.000 1.160 686 R HN 0.556 nan 8.270 nan 0.000 0.491 687 N N 3.383 122.105 118.700 0.036 0.000 2.354 687 N HA 0.146 4.886 4.740 -0.000 0.000 0.246 687 N C -1.774 173.746 175.510 0.015 0.000 1.285 687 N CA -1.752 51.314 53.050 0.027 0.000 0.925 687 N CB 0.237 38.739 38.487 0.025 0.000 1.174 687 N HN 0.135 nan 8.380 nan 0.000 0.478 688 P HA -0.201 nan 4.420 nan 0.000 0.214 688 P C 0.380 177.683 177.300 0.004 0.000 1.172 688 P CA 2.007 65.112 63.100 0.008 0.000 0.925 688 P CB -0.038 31.667 31.700 0.009 0.000 0.793 689 E N -1.371 118.831 120.200 0.003 0.000 2.533 689 E HA 0.034 4.384 4.350 -0.000 0.000 0.203 689 E C 1.215 177.813 176.600 -0.005 0.000 1.101 689 E CA 0.575 56.975 56.400 -0.000 0.000 0.894 689 E CB -0.798 28.902 29.700 -0.000 0.000 0.843 689 E HN 0.343 nan 8.360 nan 0.000 0.552 690 G N 0.894 109.691 108.800 -0.004 0.000 2.176 690 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.253 690 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.253 690 G C 0.243 175.132 174.900 -0.019 0.000 0.979 690 G CA -0.140 44.954 45.100 -0.011 0.000 0.641 690 G HN 0.150 nan 8.290 nan 0.000 0.530 691 Q N 0.913 120.705 119.800 -0.013 0.000 2.394 691 Q HA 0.391 4.731 4.340 -0.000 0.000 0.248 691 Q C -2.154 173.840 176.000 -0.009 0.000 0.992 691 Q CA -1.266 54.526 55.803 -0.020 0.000 0.888 691 Q CB 1.143 29.872 28.738 -0.014 0.000 1.257 691 Q HN 0.409 nan 8.270 nan 0.000 0.462 692 P HA 0.414 nan 4.420 nan 0.000 0.292 692 P C -0.902 176.487 177.300 0.147 0.000 1.283 692 P CA -0.341 62.770 63.100 0.018 0.000 0.835 692 P CB 1.107 32.690 31.700 -0.194 0.000 1.017 693 L N 2.629 124.023 121.223 0.284 0.000 2.464 693 L HA 0.359 4.699 4.340 -0.000 0.000 0.266 693 L C 0.914 177.939 176.870 0.259 0.000 0.965 693 L CA -1.025 53.955 54.840 0.233 0.000 0.833 693 L CB 1.945 44.071 42.059 0.111 0.000 1.296 693 L HN 0.550 nan 8.230 nan 0.000 0.405 694 C N -0.038 119.309 119.300 0.077 0.000 2.801 694 C HA 0.045 4.505 4.460 -0.000 0.000 0.376 694 C C 1.877 176.785 174.990 -0.138 0.000 1.323 694 C CA -0.177 58.676 59.018 -0.276 0.000 2.170 694 C CB -0.062 27.496 27.740 -0.304 0.000 2.650 694 C HN 1.029 nan 8.230 nan 0.000 0.736 695 N N 0.949 119.526 118.700 -0.203 0.000 2.104 695 N HA -0.103 4.637 4.740 -0.000 0.000 0.190 695 N C 1.857 177.345 175.510 -0.036 0.000 1.024 695 N CA 2.267 55.260 53.050 -0.096 0.000 0.853 695 N CB -0.359 38.058 38.487 -0.116 0.000 1.008 695 N HN 0.874 nan 8.380 nan 0.000 0.424 696 A N 0.014 122.805 122.820 -0.048 0.000 1.835 696 A HA -0.161 4.159 4.320 -0.000 0.000 0.215 696 A C 2.698 180.318 177.584 0.060 0.000 1.199 696 A CA 1.610 53.652 52.037 0.008 0.000 0.615 696 A CB -1.309 17.676 19.000 -0.025 0.000 0.838 696 A HN 0.544 nan 8.150 nan 0.000 0.444 697 C N -0.920 118.389 119.300 0.016 0.000 2.398 697 C HA -0.073 4.387 4.460 -0.000 0.000 0.276 697 C C 3.002 178.056 174.990 0.106 0.000 1.222 697 C CA 0.883 59.925 59.018 0.040 0.000 1.746 697 C CB -1.734 26.002 27.740 -0.007 0.000 2.039 697 C HN 0.740 nan 8.230 nan 0.000 0.470 698 G N -0.527 108.318 108.800 0.074 0.000 2.402 698 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.216 698 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.216 698 G C 1.618 176.564 174.900 0.077 0.000 1.162 698 G CA 0.407 45.553 45.100 0.075 0.000 0.777 698 G HN 0.528 nan 8.290 nan 0.000 0.539 699 L N -0.805 120.463 121.223 0.075 0.000 2.027 699 L HA 0.024 4.364 4.340 -0.000 0.000 0.206 699 L C 2.576 179.490 176.870 0.074 0.000 1.074 699 L CA 1.266 56.139 54.840 0.054 0.000 0.745 699 L CB -0.305 41.782 42.059 0.048 0.000 0.898 699 L HN 0.284 nan 8.230 nan 0.000 0.433 700 F N 0.256 120.221 119.950 0.024 0.000 2.095 700 F HA -0.329 4.198 4.527 -0.000 0.000 0.298 700 F C 2.270 178.120 175.800 0.082 0.000 1.104 700 F CA 1.951 60.008 58.000 0.094 0.000 1.232 700 F CB -0.239 38.817 39.000 0.093 0.000 0.987 700 F HN 0.009 nan 8.300 nan 0.000 0.475 701 L N 0.922 122.311 121.223 0.276 0.000 2.046 701 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 701 L C 2.470 179.347 176.870 0.011 0.000 1.077 701 L CA 2.150 57.086 54.840 0.160 0.000 0.747 701 L CB -0.952 41.194 42.059 0.145 0.000 0.896 701 L HN 0.221 nan 8.230 nan 0.000 0.432 702 K N -0.555 119.837 120.400 -0.014 0.000 2.026 702 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 702 K C 1.988 178.500 176.600 -0.146 0.000 1.048 702 K CA 1.997 58.249 56.287 -0.058 0.000 0.929 702 K CB -0.231 32.244 32.500 -0.040 0.000 0.713 702 K HN 0.453 nan 8.250 nan 0.000 0.439 703 L N -0.566 120.498 121.223 -0.265 0.000 2.131 703 L HA -0.084 4.256 4.340 -0.000 0.000 0.206 703 L C 2.107 178.586 176.870 -0.653 0.000 1.087 703 L CA 0.737 55.287 54.840 -0.484 0.000 0.767 703 L CB -0.371 41.282 42.059 -0.677 0.000 0.917 703 L HN 0.288 nan 8.230 nan 0.000 0.441 704 H N -0.991 117.896 119.070 -0.305 0.000 2.885 704 H HA 0.251 4.807 4.556 -0.000 0.000 0.260 704 H C 1.723 176.954 175.328 -0.163 0.000 0.985 704 H CA 0.874 56.740 56.048 -0.304 0.000 1.210 704 H CB 1.225 30.633 29.762 -0.590 0.000 1.466 704 H HN 0.363 nan 8.280 nan 0.000 0.493 705 G N 1.202 109.986 108.800 -0.027 0.000 2.217 705 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.246 705 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.246 705 G C 0.466 175.408 174.900 0.069 0.000 0.990 705 G CA 0.447 45.557 45.100 0.018 0.000 0.627 705 G HN 0.470 nan 8.290 nan 0.000 0.522 706 V N -1.195 118.798 119.914 0.131 0.000 3.046 706 V HA 0.907 5.027 4.120 -0.000 0.000 0.316 706 V C 0.971 177.257 176.094 0.321 0.000 1.104 706 V CA -0.778 61.637 62.300 0.193 0.000 1.006 706 V CB 1.648 33.588 31.823 0.196 0.000 1.058 706 V HN 1.547 nan 8.190 nan 0.000 0.440 707 V N -0.002 120.035 119.914 0.206 0.000 2.655 707 V HA 0.410 4.530 4.120 -0.000 0.000 0.300 707 V C 0.679 176.809 176.094 0.060 0.000 1.044 707 V CA -0.484 61.904 62.300 0.147 0.000 1.095 707 V CB 0.148 32.000 31.823 0.047 0.000 0.952 707 V HN 1.090 nan 8.190 nan 0.000 0.485 708 R N 6.152 126.564 120.500 -0.147 0.000 2.480 708 R HA 0.193 4.533 4.340 -0.000 0.000 0.303 708 R C -2.111 173.906 176.300 -0.471 0.000 0.985 708 R CA -0.987 54.611 56.100 -0.836 0.000 1.051 708 R CB 0.313 30.218 30.300 -0.658 0.000 0.935 708 R HN 0.756 nan 8.270 nan 0.000 0.410 709 P HA 0.069 nan 4.420 nan 0.000 0.275 709 P C -0.681 176.506 177.300 -0.188 0.000 1.227 709 P CA 0.043 63.014 63.100 -0.214 0.000 0.781 709 P CB 1.064 32.678 31.700 -0.142 0.000 0.906 710 L N 0.952 122.117 121.223 -0.097 0.000 2.293 710 L HA 0.652 4.992 4.340 -0.000 0.000 0.264 710 L C 0.723 177.574 176.870 -0.032 0.000 1.029 710 L CA -0.798 54.005 54.840 -0.061 0.000 0.897 710 L CB 0.914 42.963 42.059 -0.017 0.000 1.497 710 L HN 0.540 nan 8.230 nan 0.000 0.495 711 S N 0.000 115.692 115.700 -0.014 0.000 0.000 711 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 711 S CA 0.000 58.196 58.200 -0.007 0.000 0.000 711 S CB 0.000 63.197 63.200 -0.005 0.000 0.000 711 S HN 0.000 nan 8.310 nan 0.000 0.000