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 2j02_1_U DATA FIRST_RESID 2 DATA SEQUENCE GKGDRRTRRG KIWRGTYGKY RPRKK 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.803 174.900 -0.161 0.000 0.946 2 G CA 0.000 45.030 45.100 -0.116 0.000 0.502 3 K N -0.506 119.755 120.400 -0.231 0.000 2.589 3 K HA 0.004 4.324 4.320 -0.000 0.000 0.195 3 K C 1.718 177.994 176.600 -0.540 0.000 1.040 3 K CA 1.039 57.112 56.287 -0.358 0.000 0.950 3 K CB 0.114 32.248 32.500 -0.610 0.000 0.781 3 K HN 0.501 nan 8.250 nan 0.000 0.486 4 G N 0.038 108.607 108.800 -0.384 0.000 3.192 4 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.239 4 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.239 4 G C -0.567 174.226 174.900 -0.179 0.000 1.084 4 G CA -0.289 44.604 45.100 -0.346 0.000 0.784 4 G HN 0.079 nan 8.290 nan 0.000 0.540 5 D N 0.541 120.858 120.400 -0.139 0.000 2.329 5 D HA 0.262 4.902 4.640 -0.000 0.000 0.232 5 D C 1.418 177.653 176.300 -0.107 0.000 1.088 5 D CA -0.556 53.375 54.000 -0.114 0.000 0.835 5 D CB 1.140 41.873 40.800 -0.112 0.000 1.078 5 D HN 0.047 nan 8.370 nan 0.000 0.495 6 R N 2.618 123.056 120.500 -0.104 0.000 2.091 6 R HA -0.073 4.267 4.340 -0.000 0.000 0.238 6 R C 1.105 177.263 176.300 -0.238 0.000 1.136 6 R CA 0.866 56.904 56.100 -0.104 0.000 0.959 6 R CB 0.027 30.280 30.300 -0.078 0.000 0.856 6 R HN 0.306 nan 8.270 nan 0.000 0.437 7 R N 1.649 121.916 120.500 -0.387 0.000 2.849 7 R HA 0.013 4.353 4.340 -0.000 0.000 0.238 7 R C 0.103 176.038 176.300 -0.610 0.000 1.403 7 R CA 0.429 55.999 56.100 -0.884 0.000 1.303 7 R CB -0.205 29.631 30.300 -0.772 0.000 1.191 7 R HN 0.240 nan 8.270 nan 0.000 0.533 8 T N -4.035 110.371 114.554 -0.248 0.000 2.906 8 T HA 0.300 4.650 4.350 -0.000 0.000 0.295 8 T C 0.690 175.407 174.700 0.029 0.000 1.061 8 T CA -1.154 60.916 62.100 -0.049 0.000 1.000 8 T CB 2.622 71.461 68.868 -0.048 0.000 1.103 8 T HN -0.044 nan 8.240 nan 0.000 0.486 9 R N 1.374 121.919 120.500 0.076 0.000 2.103 9 R HA -0.049 4.291 4.340 -0.000 0.000 0.234 9 R C 2.397 178.715 176.300 0.031 0.000 1.132 9 R CA 2.003 58.142 56.100 0.064 0.000 0.925 9 R CB -0.706 29.628 30.300 0.057 0.000 0.842 9 R HN 0.792 nan 8.270 nan 0.000 0.430 10 R N -0.864 119.652 120.500 0.026 0.000 2.103 10 R HA -0.094 4.246 4.340 -0.000 0.000 0.234 10 R C 2.367 178.704 176.300 0.061 0.000 1.132 10 R CA 1.719 57.839 56.100 0.034 0.000 0.925 10 R CB -1.154 29.154 30.300 0.014 0.000 0.842 10 R HN 0.531 nan 8.270 nan 0.000 0.430 11 G N 1.462 110.275 108.800 0.022 0.000 2.624 11 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.221 11 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.221 11 G C 1.424 176.389 174.900 0.108 0.000 1.169 11 G CA 1.583 46.705 45.100 0.037 0.000 0.771 11 G HN 0.201 nan 8.290 nan 0.000 0.598 12 K N 0.318 120.744 120.400 0.044 0.000 2.032 12 K HA 0.008 4.328 4.320 -0.000 0.000 0.209 12 K C 2.510 179.104 176.600 -0.010 0.000 1.048 12 K CA 1.093 57.393 56.287 0.023 0.000 0.927 12 K CB -0.465 32.042 32.500 0.011 0.000 0.712 12 K HN 0.477 nan 8.250 nan 0.000 0.441 13 I N -1.132 119.428 120.570 -0.017 0.000 2.099 13 I HA -0.291 3.879 4.170 -0.000 0.000 0.239 13 I C 2.102 178.224 176.117 0.008 0.000 1.066 13 I CA 1.636 62.901 61.300 -0.059 0.000 1.324 13 I CB -0.437 37.552 38.000 -0.019 0.000 1.037 13 I HN 0.368 nan 8.210 nan 0.000 0.401 14 W N 2.051 123.307 121.300 -0.073 0.000 2.321 14 W HA -0.276 4.383 4.660 -0.000 0.000 0.306 14 W C 2.592 179.082 176.519 -0.049 0.000 1.217 14 W CA 1.646 58.959 57.345 -0.052 0.000 1.257 14 W CB -0.216 29.219 29.460 -0.042 0.000 1.145 14 W HN -0.084 nan 8.180 nan 0.000 0.509 15 R N 0.105 120.698 120.500 0.155 0.000 2.328 15 R HA 0.061 4.401 4.340 -0.000 0.000 0.207 15 R C 1.807 178.027 176.300 -0.133 0.000 1.056 15 R CA 1.142 57.240 56.100 -0.003 0.000 1.016 15 R CB -0.734 29.654 30.300 0.147 0.000 0.872 15 R HN 0.305 nan 8.270 nan 0.000 0.471 16 G N -0.097 108.613 108.800 -0.150 0.000 2.168 16 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.263 16 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.263 16 G C 0.292 175.138 174.900 -0.091 0.000 0.977 16 G CA 0.873 45.888 45.100 -0.141 0.000 0.659 16 G HN 0.534 nan 8.290 nan 0.000 0.533 17 T N -2.730 111.775 114.554 -0.081 0.000 2.910 17 T HA 0.756 5.106 4.350 -0.000 0.000 0.279 17 T C -0.305 174.325 174.700 -0.116 0.000 0.989 17 T CA -0.761 61.337 62.100 -0.004 0.000 0.968 17 T CB 2.186 71.081 68.868 0.044 0.000 1.135 17 T HN 0.384 nan 8.240 nan 0.000 0.562 18 Y N -1.518 118.806 120.300 0.040 0.000 2.576 18 Y HA 0.717 5.267 4.550 -0.000 0.000 0.346 18 Y C 0.719 176.657 175.900 0.063 0.000 1.018 18 Y CA -0.210 57.919 58.100 0.049 0.000 1.050 18 Y CB 2.652 41.132 38.460 0.033 0.000 1.280 18 Y HN 1.278 nan 8.280 nan 0.000 0.474 19 G N 0.705 109.655 108.800 0.249 0.000 2.364 19 G HA2 0.089 4.049 3.960 -0.000 0.000 0.286 19 G HA3 0.089 4.049 3.960 -0.000 0.000 0.286 19 G C -0.364 174.633 174.900 0.163 0.000 1.241 19 G CA -0.658 44.556 45.100 0.191 0.000 0.887 19 G HN 0.516 nan 8.290 nan 0.000 0.484 20 K N -1.030 119.460 120.400 0.150 0.000 2.281 20 K HA -0.051 4.269 4.320 -0.000 0.000 0.203 20 K C 1.189 177.685 176.600 -0.173 0.000 1.046 20 K CA 1.714 57.989 56.287 -0.019 0.000 0.938 20 K CB -0.224 32.230 32.500 -0.076 0.000 0.737 20 K HN 0.452 nan 8.250 nan 0.000 0.458 21 Y N -0.487 119.837 120.300 0.039 0.000 2.458 21 Y HA 0.245 4.795 4.550 0.000 0.000 0.256 21 Y C 0.452 176.371 175.900 0.032 0.000 1.159 21 Y CA -0.141 57.977 58.100 0.030 0.000 1.261 21 Y CB 0.799 39.271 38.460 0.020 0.000 1.119 21 Y HN -0.093 nan 8.280 nan 0.000 0.524 22 R N 0.611 121.212 120.500 0.168 0.000 2.994 22 R HA 0.235 4.575 4.340 -0.000 0.000 0.219 22 R C -3.498 172.938 176.300 0.226 0.000 1.645 22 R CA -1.312 54.871 56.100 0.139 0.000 1.362 22 R CB 0.692 31.026 30.300 0.056 0.000 1.572 22 R HN -0.040 nan 8.270 nan 0.000 0.659 23 P HA 0.251 nan 4.420 nan 0.000 0.276 23 P C -0.705 176.696 177.300 0.168 0.000 1.261 23 P CA -0.566 62.626 63.100 0.153 0.000 0.800 23 P CB 0.652 32.390 31.700 0.063 0.000 1.066 24 R N 1.204 121.725 120.500 0.034 0.000 4.556 24 R HA 0.249 4.589 4.340 -0.000 0.000 0.197 24 R C -0.001 176.284 176.300 -0.025 0.000 1.791 24 R CA 0.067 56.119 56.100 -0.080 0.000 1.526 24 R CB -1.294 28.866 30.300 -0.234 0.000 1.410 24 R HN 0.363 nan 8.270 nan 0.000 0.826 25 K N -1.129 119.287 120.400 0.027 0.000 1.814 25 K HA -0.156 4.164 4.320 -0.000 0.000 0.820 25 K C -0.589 176.015 176.600 0.008 0.000 2.437 25 K CA 1.115 57.413 56.287 0.018 0.000 1.524 25 K CB -0.249 32.253 32.500 0.005 0.000 2.773 25 K HN 0.461 nan 8.250 nan 0.000 0.164 26 K N 0.000 120.403 120.400 0.005 0.000 0.000 26 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 26 K CA 0.000 nan 56.287 nan 0.000 0.000 26 K CB 0.000 nan 32.500 nan 0.000 0.000 26 K HN 0.000 nan 8.250 nan 0.000 0.000