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 2pvx_1_H DATA FIRST_RESID 701 DATA SEQUENCE MKKWVCTVCG YIYDEDAGDP DNGISPGTKF EELPDDWVCP LCGVGKDQFE DATA SEQUENCE KLED 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 701 M HA 0.000 4.486 4.480 0.010 0.000 0.227 701 M C 0.000 176.285 176.300 -0.025 0.000 1.140 701 M CA 0.000 55.301 55.300 0.002 0.000 0.988 701 M CB 0.000 32.617 32.600 0.029 0.000 1.302 702 K N -0.306 120.096 120.400 0.003 0.000 2.126 702 K HA 0.265 4.634 4.320 -0.157 -0.143 0.257 702 K C -0.583 175.951 176.600 -0.110 0.000 1.007 702 K CA -0.746 55.476 56.287 -0.107 0.000 0.928 702 K CB 1.570 33.959 32.500 -0.184 0.000 1.013 702 K HN 0.029 8.597 8.250 0.070 -0.276 0.473 703 K N -0.482 119.777 120.400 -0.236 0.000 2.203 703 K HA 0.683 5.115 4.320 -0.081 -0.161 0.251 703 K C -0.797 175.600 176.600 -0.339 0.000 0.944 703 K CA -1.399 54.778 56.287 -0.183 0.000 0.829 703 K CB 3.297 35.708 32.500 -0.150 0.000 1.125 703 K HN -0.202 7.883 8.250 -0.276 0.000 0.430 704 W N 1.689 122.917 121.300 -0.120 0.000 2.702 704 W HA 0.390 5.146 4.660 -0.069 -0.138 0.331 704 W C -1.268 175.281 176.519 0.050 0.000 1.049 704 W CA -0.963 56.320 57.345 -0.103 0.000 1.230 704 W CB 3.258 32.427 29.460 -0.486 0.000 1.408 704 W HN 0.767 9.048 8.180 0.167 0.000 0.492 705 V N 2.197 122.268 119.914 0.261 0.000 2.555 705 V HA 0.757 5.118 4.120 0.105 -0.178 0.302 705 V C -1.973 174.026 176.094 -0.157 0.000 1.038 705 V CA -3.210 59.143 62.300 0.088 0.000 0.887 705 V CB 3.619 35.439 31.823 -0.004 0.000 0.991 705 V HN 0.778 9.109 8.190 0.236 0.000 0.434 706 C N 9.217 128.210 119.300 -0.512 0.000 2.624 706 C HA 0.024 3.520 4.460 -1.606 0.000 0.397 706 C C 1.428 176.213 174.990 -0.342 0.000 1.331 706 C CA -0.289 58.172 59.018 -0.927 0.000 1.716 706 C CB -1.059 26.294 27.740 -0.646 0.000 2.452 706 C HN 0.697 8.784 8.230 -0.238 0.000 0.586 707 T N 8.895 123.305 114.554 -0.240 0.000 3.148 707 T HA -0.013 4.291 4.350 -0.077 0.000 0.253 707 T C 0.290 174.950 174.700 -0.066 0.000 1.134 707 T CA 1.830 63.875 62.100 -0.091 0.000 1.051 707 T CB -0.815 68.038 68.868 -0.026 0.000 0.959 707 T HN 0.439 8.511 8.240 -0.280 0.000 0.525 708 V N 1.105 120.967 119.914 -0.087 0.000 2.575 708 V HA -0.071 4.033 4.120 -0.027 0.000 0.242 708 V C 0.773 176.846 176.094 -0.034 0.000 1.045 708 V CA 2.496 64.770 62.300 -0.043 0.000 1.065 708 V CB 0.783 32.587 31.823 -0.032 0.000 0.717 708 V HN -0.335 7.708 8.190 -0.141 0.062 0.467 709 C N -4.629 114.647 119.300 -0.040 0.000 3.882 709 C HA 0.483 4.943 4.460 -0.001 0.000 0.340 709 C C 0.941 175.942 174.990 0.019 0.000 1.563 709 C CA -0.998 58.019 59.018 -0.002 0.000 1.870 709 C CB 2.632 30.382 27.740 0.017 0.000 2.795 709 C HN -0.211 7.976 8.230 -0.072 0.000 0.692 710 G N 1.471 110.270 108.800 -0.002 0.000 2.176 710 G HA2 -0.404 3.546 3.960 -0.017 0.000 0.253 710 G HA3 -0.404 3.564 3.960 0.013 0.000 0.253 710 G C -0.891 174.045 174.900 0.059 0.000 0.979 710 G CA -0.032 45.074 45.100 0.011 0.000 0.641 710 G HN -0.114 8.151 8.290 -0.042 0.000 0.530 711 Y N 2.128 122.432 120.300 0.006 0.000 2.702 711 Y HA -0.253 4.358 4.550 0.102 0.000 0.336 711 Y C -1.447 174.549 175.900 0.161 0.000 1.235 711 Y CA 1.188 59.349 58.100 0.103 0.000 1.492 711 Y CB 0.692 39.251 38.460 0.165 0.000 1.308 711 Y HN -0.742 7.596 8.280 0.206 0.065 0.589 712 I N 6.580 126.759 120.570 -0.652 0.000 2.433 712 I HA 0.411 4.697 4.170 -0.129 -0.194 0.292 712 I C -1.137 174.610 176.117 -0.617 0.000 1.001 712 I CA -1.384 59.669 61.300 -0.410 0.000 1.119 712 I CB 2.134 40.002 38.000 -0.221 0.000 1.289 712 I HN -0.048 7.700 8.210 -0.770 0.000 0.438 713 Y N 9.347 129.550 120.300 -0.162 0.000 2.353 713 Y HA 0.094 4.648 4.550 0.006 0.000 0.340 713 Y C -2.516 173.398 175.900 0.024 0.000 0.972 713 Y CA -1.156 56.952 58.100 0.013 0.000 1.157 713 Y CB 2.434 40.948 38.460 0.090 0.000 1.157 713 Y HN 0.434 8.845 8.280 0.218 0.000 0.495 714 D N 8.852 128.840 120.400 -0.687 0.000 2.392 714 D HA 0.233 4.683 4.640 -0.318 0.000 0.228 714 D C -0.011 175.863 176.300 -0.711 0.000 1.074 714 D CA -2.207 51.496 54.000 -0.494 0.000 0.838 714 D CB 1.297 41.928 40.800 -0.282 0.000 1.067 714 D HN 0.392 8.358 8.370 -0.673 0.000 0.511 715 E N 6.680 126.634 120.200 -0.409 0.000 2.110 715 E HA -0.381 3.952 4.350 -0.223 -0.117 0.193 715 E C 1.610 178.144 176.600 -0.111 0.000 0.988 715 E CA 2.921 59.216 56.400 -0.174 0.000 0.804 715 E CB 0.202 29.966 29.700 0.106 0.000 0.745 715 E HN 0.154 8.381 8.360 -0.222 0.000 0.458 716 D N -1.058 119.279 120.400 -0.106 0.000 2.117 716 D HA -0.260 4.362 4.640 -0.031 0.000 0.198 716 D C 1.608 177.870 176.300 -0.063 0.000 0.982 716 D CA 3.459 57.422 54.000 -0.060 0.000 0.828 716 D CB -0.302 40.466 40.800 -0.053 0.000 0.967 716 D HN -0.500 7.988 8.370 -0.122 -0.191 0.464 717 A N -2.111 120.648 122.820 -0.102 0.000 2.016 717 A HA -0.058 4.239 4.320 -0.038 0.000 0.217 717 A C 0.695 178.256 177.584 -0.038 0.000 1.162 717 A CA 1.000 52.997 52.037 -0.067 0.000 0.662 717 A CB 0.127 19.081 19.000 -0.077 0.000 0.812 717 A HN -0.112 8.234 8.150 -0.143 -0.282 0.450 718 G N -0.140 108.607 108.800 -0.088 0.000 2.566 718 G HA2 -0.348 3.679 3.960 0.111 0.000 0.280 718 G HA3 -0.348 3.831 3.960 0.103 -0.156 0.280 718 G C -1.656 173.333 174.900 0.149 0.000 1.225 718 G CA 0.075 45.211 45.100 0.060 0.000 0.966 718 G HN -0.384 7.658 8.290 -0.183 0.138 0.560 719 D N -0.205 120.328 120.400 0.221 0.000 2.934 719 D HA 0.476 5.229 4.640 0.188 0.000 0.249 719 D C -1.345 175.054 176.300 0.166 0.000 1.293 719 D CA -1.697 52.441 54.000 0.229 0.000 0.812 719 D CB 0.220 41.241 40.800 0.368 0.000 1.439 719 D HN -0.437 7.952 8.370 0.206 0.105 0.555 720 P HA -0.021 4.563 4.420 0.087 -0.113 0.218 720 P C 1.421 178.770 177.300 0.083 0.000 1.149 720 P CA 1.578 64.730 63.100 0.087 0.000 0.817 720 P CB 0.476 32.214 31.700 0.063 0.000 0.785 721 D N -0.127 120.326 120.400 0.088 0.000 2.158 721 D HA -0.221 4.457 4.640 0.063 0.000 0.197 721 D C 1.007 177.355 176.300 0.080 0.000 0.995 721 D CA 2.579 56.625 54.000 0.077 0.000 0.846 721 D CB -0.686 40.162 40.800 0.080 0.000 0.941 721 D HN 0.468 8.876 8.370 0.095 0.019 0.456 722 N N -2.606 116.159 118.700 0.107 0.000 2.279 722 N HA 0.091 4.881 4.740 0.084 0.000 0.226 722 N C -0.351 175.223 175.510 0.106 0.000 1.126 722 N CA -0.230 52.885 53.050 0.109 0.000 0.846 722 N CB 0.486 39.059 38.487 0.143 0.000 1.050 722 N HN -0.592 7.839 8.380 0.127 0.026 0.502 723 G N -0.995 107.858 108.800 0.088 0.000 2.141 723 G HA2 -0.429 3.566 3.960 0.059 0.000 0.242 723 G HA3 -0.429 3.569 3.960 0.064 0.000 0.242 723 G C -0.816 174.129 174.900 0.075 0.000 0.982 723 G CA 0.349 45.491 45.100 0.071 0.000 0.662 723 G HN -0.284 7.874 8.290 0.085 0.183 0.527 724 I N 1.281 121.913 120.570 0.104 0.000 2.354 724 I HA 0.135 4.350 4.170 0.074 0.000 0.286 724 I C -0.944 175.235 176.117 0.103 0.000 1.007 724 I CA -1.063 60.301 61.300 0.107 0.000 1.167 724 I CB 0.913 39.011 38.000 0.162 0.000 1.320 724 I HN -0.418 7.865 8.210 0.121 0.000 0.458 725 S N 8.488 124.232 115.700 0.073 0.000 2.579 725 S HA 0.186 4.690 4.470 0.057 0.000 0.275 725 S C -1.610 173.031 174.600 0.068 0.000 1.345 725 S CA -0.753 57.483 58.200 0.061 0.000 1.031 725 S CB -0.553 62.672 63.200 0.041 0.000 0.892 725 S HN 0.376 8.722 8.310 0.060 0.000 0.529 726 P HA -0.199 4.340 4.420 0.031 -0.101 0.267 726 P C 0.171 177.492 177.300 0.035 0.000 1.200 726 P CA 0.690 63.811 63.100 0.034 0.000 0.772 726 P CB 0.278 31.989 31.700 0.019 0.000 0.855 727 G N 1.417 110.234 108.800 0.029 0.000 2.182 727 G HA2 -0.412 3.619 3.960 0.029 0.000 0.248 727 G HA3 -0.412 3.565 3.960 0.029 0.000 0.248 727 G C -0.694 174.243 174.900 0.061 0.000 1.042 727 G CA 0.261 45.383 45.100 0.036 0.000 0.775 727 G HN 0.086 8.288 8.290 0.014 0.097 0.501 728 T N 2.401 117.015 114.554 0.100 0.000 2.749 728 T HA 0.088 4.482 4.350 0.074 0.000 0.287 728 T C -0.487 174.324 174.700 0.185 0.000 0.970 728 T CA -0.254 61.916 62.100 0.118 0.000 0.980 728 T CB 1.030 69.971 68.868 0.121 0.000 0.924 728 T HN -0.660 7.645 8.240 0.108 0.000 0.456 729 K N 8.087 128.560 120.400 0.122 0.000 2.319 729 K HA -0.158 4.446 4.320 0.252 -0.133 0.265 729 K C 0.930 177.576 176.600 0.076 0.000 1.000 729 K CA 0.441 56.824 56.287 0.160 0.000 0.943 729 K CB 0.269 32.828 32.500 0.099 0.000 0.950 729 K HN 0.732 9.027 8.250 0.076 0.000 0.485 730 F N 4.659 124.516 119.950 -0.156 0.000 2.161 730 F HA -0.404 3.644 4.527 -0.799 0.000 0.300 730 F C 1.215 176.648 175.800 -0.612 0.000 1.089 730 F CA 3.848 61.456 58.000 -0.654 0.000 1.282 730 F CB 0.616 38.842 39.000 -1.289 0.000 1.010 730 F HN 0.082 8.867 8.300 0.305 -0.302 0.485 731 E N -3.590 116.382 120.200 -0.379 0.000 2.265 731 E HA -0.381 3.680 4.350 -0.481 0.000 0.196 731 E C 1.303 177.706 176.600 -0.328 0.000 0.996 731 E CA 2.864 59.045 56.400 -0.364 0.000 0.832 731 E CB -0.870 28.730 29.700 -0.166 0.000 0.756 731 E HN 0.290 8.518 8.360 -0.195 0.016 0.491 732 E N -1.543 118.494 120.200 -0.272 0.000 2.158 732 E HA -0.187 4.062 4.350 -0.168 0.000 0.191 732 E C 0.272 176.706 176.600 -0.277 0.000 0.982 732 E CA 0.345 56.620 56.400 -0.209 0.000 0.823 732 E CB 0.364 29.989 29.700 -0.126 0.000 0.766 732 E HN -0.555 7.488 8.360 -0.249 0.167 0.468 733 L N 0.122 121.075 121.223 -0.451 0.000 2.499 733 L HA 0.000 4.121 4.340 -0.365 0.000 0.281 733 L C -1.259 175.410 176.870 -0.335 0.000 1.234 733 L CA -1.154 53.392 54.840 -0.490 0.000 0.839 733 L CB -1.175 40.303 42.059 -0.968 0.000 1.104 733 L HN -0.985 6.883 8.230 -0.550 0.032 0.500 734 P HA -0.046 4.312 4.420 -0.104 0.000 0.266 734 P C 0.477 177.719 177.300 -0.098 0.000 1.193 734 P CA 0.481 63.523 63.100 -0.097 0.000 0.770 734 P CB 0.493 32.185 31.700 -0.013 0.000 0.836 735 D N -0.318 120.026 120.400 -0.093 0.000 2.218 735 D HA -0.291 4.267 4.640 -0.137 0.000 0.204 735 D C 0.397 176.670 176.300 -0.046 0.000 0.976 735 D CA 2.769 56.713 54.000 -0.093 0.000 0.853 735 D CB -0.266 40.488 40.800 -0.077 0.000 0.939 735 D HN 0.386 8.705 8.370 -0.085 0.000 0.481 736 D N -5.383 115.008 120.400 -0.016 0.000 2.328 736 D HA -0.049 4.580 4.640 -0.018 0.000 0.221 736 D C -0.487 175.822 176.300 0.016 0.000 1.072 736 D CA -1.138 52.856 54.000 -0.010 0.000 0.850 736 D CB -1.012 39.774 40.800 -0.023 0.000 0.922 736 D HN -0.169 8.161 8.370 -0.016 0.030 0.516 737 W N 2.463 123.662 121.300 -0.168 0.000 2.257 737 W HA -0.240 4.333 4.660 -0.144 0.000 0.337 737 W C -1.057 175.363 176.519 -0.165 0.000 1.321 737 W CA 0.994 58.229 57.345 -0.183 0.000 1.267 737 W CB 0.878 30.179 29.460 -0.266 0.000 1.187 737 W HN -0.417 7.676 8.180 0.150 0.178 0.565 738 V N 2.388 121.825 119.914 -0.796 0.000 3.102 738 V HA 0.317 4.305 4.120 -0.362 -0.085 0.312 738 V C -1.862 173.402 176.094 -1.384 0.000 1.135 738 V CA -3.554 58.321 62.300 -0.709 0.000 1.022 738 V CB 2.867 34.477 31.823 -0.355 0.000 1.056 738 V HN -0.118 7.400 8.190 -1.120 0.000 0.436 739 C N 3.366 122.293 119.300 -0.620 0.000 2.517 739 C HA 0.001 4.130 4.460 -0.552 0.000 0.403 739 C C 0.677 175.297 174.990 -0.618 0.000 1.467 739 C CA -0.949 57.792 59.018 -0.462 0.000 1.542 739 C CB -0.234 27.533 27.740 0.044 0.000 2.482 739 C HN 0.320 8.418 8.230 -0.220 0.000 0.610 740 P HA -0.133 4.029 4.420 -0.430 0.000 0.222 740 P C -0.729 176.401 177.300 -0.283 0.000 1.147 740 P CA 1.993 64.803 63.100 -0.484 0.000 0.790 740 P CB 0.090 31.544 31.700 -0.410 0.000 0.780 741 L N -4.377 116.691 121.223 -0.257 0.000 2.316 741 L HA 0.114 4.414 4.340 -0.067 0.000 0.207 741 L C 0.958 177.785 176.870 -0.071 0.000 1.070 741 L CA 1.070 55.857 54.840 -0.089 0.000 0.820 741 L CB 0.781 42.855 42.059 0.024 0.000 0.992 741 L HN -0.202 7.756 8.230 -0.366 0.052 0.466 742 C N -5.319 113.932 119.300 -0.081 0.000 3.392 742 C HA 0.460 4.893 4.460 -0.046 0.000 0.301 742 C C 1.104 176.053 174.990 -0.068 0.000 1.354 742 C CA -1.013 57.972 59.018 -0.054 0.000 1.732 742 C CB 2.687 30.411 27.740 -0.026 0.000 2.269 742 C HN -0.234 7.934 8.230 -0.104 0.000 0.673 743 G N 3.183 111.915 108.800 -0.113 0.000 2.179 743 G HA2 -0.342 3.589 3.960 -0.183 0.000 0.260 743 G HA3 -0.342 3.558 3.960 -0.100 0.000 0.260 743 G C -0.433 174.425 174.900 -0.070 0.000 0.977 743 G CA 0.328 45.355 45.100 -0.121 0.000 0.641 743 G HN -0.050 8.151 8.290 -0.150 0.000 0.533 744 V N -1.940 117.972 119.914 -0.004 0.000 3.185 744 V HA 0.207 4.351 4.120 0.040 0.000 0.305 744 V C 0.076 176.254 176.094 0.140 0.000 1.090 744 V CA -1.365 60.975 62.300 0.067 0.000 1.107 744 V CB 0.562 32.442 31.823 0.095 0.000 1.061 744 V HN -0.907 7.226 8.190 -0.002 0.056 0.480 745 G N -0.812 108.079 108.800 0.152 0.000 2.588 745 G HA2 0.095 4.138 3.960 0.137 0.000 0.281 745 G HA3 0.095 4.127 3.960 0.120 0.000 0.281 745 G C 0.553 175.665 174.900 0.353 0.000 1.236 745 G CA -1.207 43.999 45.100 0.178 0.000 0.969 745 G HN 0.165 8.528 8.290 0.121 0.000 0.504 746 K N -1.457 119.077 120.400 0.222 0.000 2.209 746 K HA -0.370 4.120 4.320 0.283 0.000 0.204 746 K C 1.672 178.484 176.600 0.354 0.000 1.048 746 K CA 3.383 59.787 56.287 0.195 0.000 0.940 746 K CB -0.353 31.977 32.500 -0.283 0.000 0.729 746 K HN 0.593 8.915 8.250 0.119 0.000 0.451 747 D N -4.689 115.853 120.400 0.237 0.000 2.378 747 D HA -0.213 4.548 4.640 0.203 0.000 0.222 747 D C 0.539 176.996 176.300 0.262 0.000 0.980 747 D CA 1.805 55.932 54.000 0.212 0.000 0.907 747 D CB -1.324 39.551 40.800 0.125 0.000 0.899 747 D HN 0.165 8.604 8.370 0.181 0.040 0.527 748 Q N -3.364 116.642 119.800 0.344 0.000 2.280 748 Q HA 0.236 4.688 4.340 0.187 0.000 0.201 748 Q C -1.072 175.083 176.000 0.259 0.000 0.890 748 Q CA -1.074 54.879 55.803 0.251 0.000 0.947 748 Q CB 0.100 28.933 28.738 0.160 0.000 1.081 748 Q HN -0.630 7.835 8.270 0.417 0.055 0.502 749 F N 0.169 120.285 119.950 0.277 0.000 2.403 749 F HA 0.383 5.249 4.527 0.270 -0.177 0.326 749 F C -0.129 175.872 175.800 0.335 0.000 1.081 749 F CA -0.597 57.593 58.000 0.318 0.000 1.041 749 F CB 2.148 41.382 39.000 0.389 0.000 1.234 749 F HN -0.558 8.023 8.300 0.756 0.173 0.503 750 E N -0.816 119.656 120.200 0.453 0.000 2.369 750 E HA 0.391 5.006 4.350 0.443 0.000 0.270 750 E C -2.152 174.572 176.600 0.206 0.000 0.909 750 E CA -2.395 54.212 56.400 0.345 0.000 0.775 750 E CB 3.209 33.001 29.700 0.153 0.000 1.270 750 E HN 0.405 8.984 8.360 0.366 0.000 0.445 751 K N 2.286 122.600 120.400 -0.143 0.000 2.416 751 K HA -0.185 3.479 4.320 -1.094 0.000 0.283 751 K C -0.710 175.690 176.600 -0.334 0.000 1.037 751 K CA 1.116 57.007 56.287 -0.659 0.000 0.995 751 K CB 0.303 32.327 32.500 -0.794 0.000 0.938 751 K HN 0.397 8.617 8.250 -0.050 0.000 0.475 752 L N 6.750 127.774 121.223 -0.332 0.000 2.145 752 L HA 0.086 4.340 4.340 -0.143 0.000 0.201 752 L C -0.356 176.394 176.870 -0.199 0.000 1.075 752 L CA 1.194 55.916 54.840 -0.196 0.000 0.773 752 L CB 1.374 43.349 42.059 -0.140 0.000 0.936 752 L HN 0.567 8.531 8.230 -0.443 0.000 0.451 753 E N -4.720 115.327 120.200 -0.254 0.000 2.412 753 E HA 0.142 4.388 4.350 -0.173 0.000 0.279 753 E C -1.915 174.549 176.600 -0.226 0.000 0.984 753 E CA -1.446 54.837 56.400 -0.196 0.000 0.788 753 E CB 2.522 32.140 29.700 -0.138 0.000 1.277 753 E HN -0.572 7.593 8.360 -0.326 0.000 0.455 754 D N 0.000 120.302 120.400 -0.164 0.000 6.856 754 D HA 0.000 4.548 4.640 -0.154 0.000 0.175 754 D CA 0.000 53.922 54.000 -0.130 0.000 0.868 754 D CB 0.000 40.744 40.800 -0.093 0.000 0.688 754 D HN 0.000 8.286 8.370 -0.140 0.000 0.683