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 2vu8_1_I DATA FIRST_RESID 3 DATA SEQUENCE EcTPGQTKKQ DcNTcTcTPT GIWGcTRKAc RTT 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.541 176.600 -0.098 0.000 1.382 3 E CA 0.000 56.369 56.400 -0.052 0.000 0.976 3 E CB 0.000 29.691 29.700 -0.016 0.000 0.812 4 c N 0.562 119.014 118.600 -0.246 0.000 3.171 4 c HA 0.854 5.424 4.570 -0.000 0.000 0.308 4 c C -0.072 173.851 174.090 -0.278 0.000 1.334 4 c CA -0.817 55.310 56.329 -0.337 0.000 1.473 4 c CB 1.479 43.451 42.510 -0.896 0.000 1.866 4 c HN 0.631 nan 8.230 nan 0.000 0.465 5 T N 3.463 117.885 114.554 -0.220 0.000 2.749 5 T HA 0.409 4.759 4.350 -0.000 0.000 0.295 5 T C -2.527 172.057 174.700 -0.192 0.000 0.936 5 T CA -0.058 61.950 62.100 -0.154 0.000 1.060 5 T CB 0.341 69.159 68.868 -0.084 0.000 0.904 5 T HN 0.624 nan 8.240 nan 0.000 0.500 6 P HA 0.137 nan 4.420 nan 0.000 0.261 6 P C 1.107 178.343 177.300 -0.107 0.000 1.173 6 P CA 1.018 64.029 63.100 -0.149 0.000 0.760 6 P CB 0.258 31.897 31.700 -0.102 0.000 0.783 7 G N 1.659 110.400 108.800 -0.099 0.000 2.234 7 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.235 7 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.235 7 G C 0.253 175.141 174.900 -0.021 0.000 0.997 7 G CA -0.352 44.720 45.100 -0.046 0.000 0.623 7 G HN 0.558 nan 8.290 nan 0.000 0.514 8 Q N 1.204 120.973 119.800 -0.052 0.000 2.474 8 Q HA 0.492 4.832 4.340 -0.000 0.000 0.256 8 Q C 0.623 176.723 176.000 0.167 0.000 1.048 8 Q CA 1.098 56.921 55.803 0.035 0.000 0.922 8 Q CB 0.602 29.351 28.738 0.019 0.000 1.288 8 Q HN 0.589 nan 8.270 nan 0.000 0.484 9 T N -1.240 113.472 114.554 0.263 0.000 2.907 9 T HA 0.738 5.088 4.350 -0.000 0.000 0.292 9 T C -0.862 173.996 174.700 0.264 0.000 1.043 9 T CA -1.078 61.211 62.100 0.316 0.000 1.003 9 T CB 1.983 70.942 68.868 0.151 0.000 1.084 9 T HN 0.711 nan 8.240 nan 0.000 0.483 10 K N 0.050 120.501 120.400 0.084 0.000 2.533 10 K HA 0.779 5.099 4.320 -0.000 0.000 0.284 10 K C -1.792 174.706 176.600 -0.171 0.000 1.025 10 K CA -1.239 54.959 56.287 -0.149 0.000 0.900 10 K CB 1.675 33.898 32.500 -0.462 0.000 1.519 10 K HN 0.457 nan 8.250 nan 0.000 0.432 11 K N 1.388 121.683 120.400 -0.174 0.000 2.345 11 K HA 0.181 4.501 4.320 -0.000 0.000 0.255 11 K C -1.560 174.931 176.600 -0.182 0.000 0.934 11 K CA -0.486 55.717 56.287 -0.140 0.000 0.801 11 K CB 1.803 34.255 32.500 -0.082 0.000 1.137 11 K HN 0.609 nan 8.250 nan 0.000 0.424 12 Q N 3.848 123.546 119.800 -0.170 0.000 2.431 12 Q HA 0.302 4.642 4.340 -0.000 0.000 0.249 12 Q C -0.723 175.223 176.000 -0.091 0.000 1.025 12 Q CA -0.667 55.048 55.803 -0.146 0.000 0.835 12 Q CB 0.876 29.515 28.738 -0.165 0.000 1.207 12 Q HN 0.653 nan 8.270 nan 0.000 0.490 13 D N 1.099 121.454 120.400 -0.075 0.000 3.996 13 D HA -0.331 4.309 4.640 -0.000 0.000 0.140 13 D C 1.047 177.320 176.300 -0.046 0.000 0.829 13 D CA 2.191 56.160 54.000 -0.052 0.000 1.111 13 D CB -1.240 39.534 40.800 -0.043 0.000 0.516 13 D HN 0.827 nan 8.370 nan 0.000 0.517 14 c N 1.008 119.586 118.600 -0.036 0.000 2.697 14 c HA 0.385 4.955 4.570 -0.000 0.000 0.267 14 c C 0.627 174.700 174.090 -0.028 0.000 1.278 14 c CA -0.326 55.986 56.329 -0.028 0.000 1.708 14 c CB -1.483 41.015 42.510 -0.020 0.000 1.860 14 c HN 0.282 nan 8.230 nan 0.000 0.589 15 N N 1.466 120.145 118.700 -0.036 0.000 2.455 15 N HA 0.373 5.113 4.740 -0.000 0.000 0.280 15 N C -0.525 174.961 175.510 -0.040 0.000 1.055 15 N CA 0.143 53.175 53.050 -0.031 0.000 0.961 15 N CB 1.076 39.544 38.487 -0.031 0.000 1.121 15 N HN 0.164 nan 8.380 nan 0.000 0.476 16 T N 1.901 116.443 114.554 -0.019 0.000 2.869 16 T HA 0.257 4.607 4.350 -0.000 0.000 0.295 16 T C -0.295 174.411 174.700 0.009 0.000 0.987 16 T CA -0.095 61.999 62.100 -0.009 0.000 1.109 16 T CB 0.038 68.913 68.868 0.013 0.000 0.932 16 T HN 0.455 nan 8.240 nan 0.000 0.518 17 c N 3.156 121.761 118.600 0.008 0.000 2.456 17 c HA 0.724 5.294 4.570 -0.000 0.000 0.325 17 c C 0.610 174.885 174.090 0.309 0.000 1.217 17 c CA -0.782 55.613 56.329 0.110 0.000 1.687 17 c CB 1.293 43.756 42.510 -0.079 0.000 2.270 17 c HN 0.837 nan 8.230 nan 0.000 0.499 18 T N 1.191 115.960 114.554 0.358 0.000 2.841 18 T HA 0.260 4.610 4.350 -0.000 0.000 0.283 18 T C -0.414 174.402 174.700 0.194 0.000 1.000 18 T CA -0.250 62.021 62.100 0.285 0.000 0.977 18 T CB 1.106 70.052 68.868 0.131 0.000 0.979 18 T HN 0.817 nan 8.240 nan 0.000 0.446 19 c N 5.373 123.923 118.600 -0.083 0.000 2.416 19 c HA 0.498 5.068 4.570 -0.000 0.000 0.355 19 c C 1.465 175.438 174.090 -0.196 0.000 1.211 19 c CA -0.364 55.716 56.329 -0.415 0.000 1.699 19 c CB -1.913 40.186 42.510 -0.685 0.000 2.310 19 c HN 1.027 nan 8.230 nan 0.000 0.539 20 T N 4.499 118.964 114.554 -0.148 0.000 2.788 20 T HA 0.301 4.651 4.350 -0.000 0.000 0.287 20 T C -1.500 173.141 174.700 -0.098 0.000 1.007 20 T CA -1.101 60.949 62.100 -0.084 0.000 1.005 20 T CB 0.803 69.643 68.868 -0.047 0.000 1.012 20 T HN 0.450 nan 8.240 nan 0.000 0.530 21 P HA -0.053 nan 4.420 nan 0.000 0.218 21 P C 1.320 178.581 177.300 -0.065 0.000 1.146 21 P CA 1.241 64.305 63.100 -0.060 0.000 0.813 21 P CB -0.328 31.348 31.700 -0.039 0.000 0.778 22 T N -5.103 109.414 114.554 -0.063 0.000 3.219 22 T HA 0.345 4.695 4.350 -0.000 0.000 0.249 22 T C 1.347 175.998 174.700 -0.081 0.000 1.099 22 T CA 0.238 62.303 62.100 -0.058 0.000 0.988 22 T CB -1.028 67.816 68.868 -0.040 0.000 0.999 22 T HN 0.243 nan 8.240 nan 0.000 0.550 23 G N 2.057 110.784 108.800 -0.122 0.000 2.176 23 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.252 23 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.252 23 G C -0.001 174.774 174.900 -0.209 0.000 1.024 23 G CA 0.265 45.264 45.100 -0.168 0.000 0.755 23 G HN 0.935 nan 8.290 nan 0.000 0.507 24 I N -4.251 116.197 120.570 -0.204 0.000 3.002 24 I HA 0.774 4.944 4.170 -0.000 0.000 0.310 24 I C -0.604 175.393 176.117 -0.199 0.000 1.087 24 I CA -2.779 58.418 61.300 -0.173 0.000 1.017 24 I CB 1.180 39.157 38.000 -0.037 0.000 1.226 24 I HN 0.042 nan 8.210 nan 0.000 0.443 25 W N 2.056 123.356 121.300 -0.000 0.000 2.358 25 W HA 0.636 5.296 4.660 -0.000 0.000 0.307 25 W C 0.736 177.255 176.519 -0.000 0.000 1.203 25 W CA -0.482 56.863 57.345 -0.000 0.000 1.279 25 W CB 1.504 30.964 29.460 -0.000 0.000 1.264 25 W HN 0.726 nan 8.180 nan 0.000 0.474 26 G N 2.869 111.815 108.800 0.243 0.000 2.320 26 G HA2 0.510 4.470 3.960 -0.000 0.000 0.300 26 G HA3 0.510 4.470 3.960 -0.000 0.000 0.300 26 G C -1.110 173.883 174.900 0.155 0.000 1.126 26 G CA -0.277 44.916 45.100 0.154 0.000 0.896 26 G HN 0.579 nan 8.290 nan 0.000 0.436 27 c N 1.794 120.456 118.600 0.103 0.000 2.561 27 c HA 0.742 5.312 4.570 -0.000 0.000 0.319 27 c C 0.984 175.095 174.090 0.035 0.000 1.198 27 c CA -0.732 55.633 56.329 0.059 0.000 1.665 27 c CB 1.273 43.797 42.510 0.024 0.000 2.258 27 c HN 0.978 nan 8.230 nan 0.000 0.493 28 T N 0.053 114.620 114.554 0.022 0.000 2.748 28 T HA 0.278 4.628 4.350 -0.000 0.000 0.304 28 T C 0.288 174.991 174.700 0.006 0.000 1.041 28 T CA -0.204 61.905 62.100 0.014 0.000 1.033 28 T CB 0.445 69.319 68.868 0.010 0.000 0.995 28 T HN 0.744 nan 8.240 nan 0.000 0.536 29 R N 0.329 120.832 120.500 0.005 0.000 2.748 29 R HA 0.224 4.564 4.340 -0.000 0.000 0.395 29 R C -0.084 176.215 176.300 -0.001 0.000 1.128 29 R CA -0.429 55.672 56.100 0.002 0.000 1.042 29 R CB 0.444 30.748 30.300 0.005 0.000 1.392 29 R HN 0.543 nan 8.270 nan 0.000 0.582 30 K N 1.036 121.434 120.400 -0.004 0.000 2.258 30 K HA 0.300 4.620 4.320 -0.000 0.000 0.264 30 K C 0.091 176.686 176.600 -0.008 0.000 1.007 30 K CA -0.171 56.113 56.287 -0.005 0.000 0.941 30 K CB 0.949 33.445 32.500 -0.007 0.000 0.966 30 K HN 0.094 nan 8.250 nan 0.000 0.480 31 A N 2.166 124.981 122.820 -0.007 0.000 2.302 31 A HA 0.220 4.540 4.320 -0.000 0.000 0.295 31 A C -0.393 177.184 177.584 -0.010 0.000 1.235 31 A CA -0.692 51.340 52.037 -0.009 0.000 0.876 31 A CB 0.004 19.000 19.000 -0.007 0.000 1.133 31 A HN 0.749 nan 8.150 nan 0.000 0.533 32 c N 3.615 122.207 118.600 -0.013 0.000 2.325 32 c HA 0.409 4.979 4.570 -0.000 0.000 0.347 32 c C 1.778 175.860 174.090 -0.013 0.000 1.263 32 c CA -0.573 55.747 56.329 -0.015 0.000 1.806 32 c CB 0.085 42.583 42.510 -0.020 0.000 2.405 32 c HN 1.153 nan 8.230 nan 0.000 0.537 33 R N 1.828 122.321 120.500 -0.011 0.000 2.029 33 R HA -0.025 4.315 4.340 -0.000 0.000 0.210 33 R C 1.005 177.298 176.300 -0.011 0.000 1.272 33 R CA 0.798 56.892 56.100 -0.010 0.000 0.998 33 R CB -0.724 29.572 30.300 -0.008 0.000 0.823 33 R HN 0.619 nan 8.270 nan 0.000 0.481 34 T N 2.062 116.610 114.554 -0.010 0.000 2.759 34 T HA 0.068 4.418 4.350 -0.000 0.000 0.273 34 T C -0.780 173.913 174.700 -0.012 0.000 0.938 34 T CA 0.196 62.290 62.100 -0.010 0.000 1.197 34 T CB -0.142 68.720 68.868 -0.009 0.000 0.887 34 T HN 0.464 nan 8.240 nan 0.000 0.540 35 T N 0.000 114.547 114.554 -0.012 0.000 3.816 35 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 35 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 35 T CB 0.000 68.859 68.868 -0.014 0.000 0.612 35 T HN 0.000 nan 8.240 nan 0.000 0.658