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 3ohd_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 0.000 174.818 174.900 -0.136 0.000 0.946 2 G CA 0.000 45.035 45.100 -0.107 0.000 0.502 3 K N 0.467 120.741 120.400 -0.210 0.000 2.878 3 K HA 0.289 4.609 4.320 0.000 0.000 0.242 3 K C 1.252 177.600 176.600 -0.421 0.000 0.985 3 K CA 0.637 56.754 56.287 -0.284 0.000 1.168 3 K CB 0.134 32.373 32.500 -0.435 0.000 0.993 3 K HN 0.539 nan 8.250 nan 0.000 0.476 4 G N -0.057 108.591 108.800 -0.252 0.000 2.799 4 G HA2 -0.095 3.865 3.960 0.000 0.000 0.201 4 G HA3 -0.095 3.865 3.960 0.000 0.000 0.201 4 G C -0.446 174.416 174.900 -0.063 0.000 1.142 4 G CA -0.314 44.672 45.100 -0.190 0.000 0.910 4 G HN 0.198 nan 8.290 nan 0.000 0.710 5 D N 1.250 121.605 120.400 -0.075 0.000 2.342 5 D HA 0.168 4.808 4.640 0.000 0.000 0.260 5 D C 1.565 177.827 176.300 -0.063 0.000 1.278 5 D CA -0.267 53.691 54.000 -0.071 0.000 0.910 5 D CB 0.728 41.475 40.800 -0.088 0.000 1.079 5 D HN 0.150 nan 8.370 nan 0.000 0.496 6 R N 2.704 123.174 120.500 -0.051 0.000 2.139 6 R HA -0.130 4.210 4.340 0.000 0.000 0.243 6 R C 1.123 177.344 176.300 -0.132 0.000 1.145 6 R CA 0.999 57.072 56.100 -0.044 0.000 0.976 6 R CB 0.037 30.320 30.300 -0.028 0.000 0.866 6 R HN 0.351 nan 8.270 nan 0.000 0.449 7 R N 1.267 121.607 120.500 -0.267 0.000 2.788 7 R HA 0.038 4.378 4.340 0.000 0.000 0.264 7 R C 0.125 176.113 176.300 -0.520 0.000 1.267 7 R CA 0.312 56.018 56.100 -0.656 0.000 1.213 7 R CB 0.096 29.954 30.300 -0.737 0.000 1.256 7 R HN 0.217 nan 8.270 nan 0.000 0.556 8 T N -3.862 110.587 114.554 -0.176 0.000 2.887 8 T HA 0.286 4.636 4.350 0.000 0.000 0.292 8 T C 0.635 175.365 174.700 0.051 0.000 1.087 8 T CA -1.094 60.987 62.100 -0.031 0.000 1.009 8 T CB 2.297 71.142 68.868 -0.038 0.000 1.203 8 T HN -0.051 nan 8.240 nan 0.000 0.518 9 R N 0.005 120.547 120.500 0.070 0.000 2.189 9 R HA 0.195 4.535 4.340 0.000 0.000 0.218 9 R C 2.114 178.439 176.300 0.040 0.000 1.074 9 R CA 1.292 57.432 56.100 0.067 0.000 0.991 9 R CB -0.390 29.948 30.300 0.063 0.000 0.883 9 R HN 0.713 nan 8.270 nan 0.000 0.457 10 R N -1.661 118.857 120.500 0.030 0.000 2.087 10 R HA 0.184 4.524 4.340 0.000 0.000 0.216 10 R C 2.150 178.488 176.300 0.064 0.000 1.114 10 R CA 0.922 57.043 56.100 0.034 0.000 1.002 10 R CB -0.460 29.843 30.300 0.006 0.000 0.903 10 R HN 0.333 nan 8.270 nan 0.000 0.445 11 G N 1.080 109.904 108.800 0.040 0.000 2.527 11 G HA2 -0.257 3.703 3.960 0.000 0.000 0.219 11 G HA3 -0.257 3.703 3.960 0.000 0.000 0.219 11 G C 1.409 176.368 174.900 0.100 0.000 1.117 11 G CA 0.778 45.924 45.100 0.077 0.000 0.759 11 G HN 0.095 nan 8.290 nan 0.000 0.556 12 K N -0.153 120.277 120.400 0.050 0.000 2.242 12 K HA 0.337 4.657 4.320 0.000 0.000 0.200 12 K C 2.317 178.876 176.600 -0.068 0.000 1.050 12 K CA 0.092 56.376 56.287 -0.005 0.000 0.981 12 K CB -0.127 32.370 32.500 -0.006 0.000 0.795 12 K HN 0.320 nan 8.250 nan 0.000 0.477 13 I N -1.000 119.557 120.570 -0.020 0.000 2.133 13 I HA -0.233 3.937 4.170 0.000 0.000 0.238 13 I C 1.983 178.115 176.117 0.025 0.000 1.074 13 I CA 1.258 62.536 61.300 -0.036 0.000 1.342 13 I CB -0.374 37.636 38.000 0.016 0.000 1.053 13 I HN 0.269 nan 8.210 nan 0.000 0.404 14 W N 2.234 123.492 121.300 -0.070 0.000 2.338 14 W HA -0.235 4.425 4.660 0.000 0.000 0.304 14 W C 2.488 178.976 176.519 -0.053 0.000 1.212 14 W CA 1.479 58.793 57.345 -0.052 0.000 1.264 14 W CB -0.160 29.276 29.460 -0.040 0.000 1.142 14 W HN -0.089 nan 8.180 nan 0.000 0.512 15 R N -0.048 120.424 120.500 -0.048 0.000 2.313 15 R HA 0.138 4.478 4.340 0.000 0.000 0.199 15 R C 1.562 177.721 176.300 -0.236 0.000 0.958 15 R CA 0.775 56.715 56.100 -0.267 0.000 1.047 15 R CB -0.619 29.672 30.300 -0.014 0.000 0.955 15 R HN 0.223 nan 8.270 nan 0.000 0.481 16 G N 0.884 109.561 108.800 -0.206 0.000 2.225 16 G HA2 -0.326 3.634 3.960 0.000 0.000 0.267 16 G HA3 -0.326 3.634 3.960 0.000 0.000 0.267 16 G C 0.045 174.849 174.900 -0.159 0.000 1.024 16 G CA 0.887 45.875 45.100 -0.186 0.000 0.784 16 G HN 0.493 nan 8.290 nan 0.000 0.507 17 T N -3.095 111.351 114.554 -0.178 0.000 2.916 17 T HA 0.754 5.104 4.350 0.000 0.000 0.292 17 T C -0.514 174.061 174.700 -0.208 0.000 1.064 17 T CA -1.059 60.982 62.100 -0.099 0.000 1.011 17 T CB 2.324 71.183 68.868 -0.015 0.000 1.152 17 T HN 0.309 nan 8.240 nan 0.000 0.510 18 Y N -0.864 119.451 120.300 0.025 0.000 2.587 18 Y HA 0.821 5.371 4.550 0.000 0.000 0.337 18 Y C 0.991 176.918 175.900 0.046 0.000 1.065 18 Y CA -0.003 58.119 58.100 0.036 0.000 1.126 18 Y CB 2.357 40.832 38.460 0.025 0.000 1.279 18 Y HN 1.272 nan 8.280 nan 0.000 0.489 19 G N 0.257 109.195 108.800 0.230 0.000 2.474 19 G HA2 0.082 4.042 3.960 0.000 0.000 0.234 19 G HA3 0.082 4.042 3.960 0.000 0.000 0.234 19 G C -0.148 174.835 174.900 0.139 0.000 1.204 19 G CA -0.516 44.681 45.100 0.161 0.000 0.939 19 G HN 0.488 nan 8.290 nan 0.000 0.491 20 K N -0.964 119.517 120.400 0.134 0.000 2.097 20 K HA 0.023 4.343 4.320 0.000 0.000 0.205 20 K C 1.020 177.587 176.600 -0.055 0.000 1.050 20 K CA 1.343 57.644 56.287 0.024 0.000 0.938 20 K CB -0.210 32.284 32.500 -0.010 0.000 0.718 20 K HN 0.390 nan 8.250 nan 0.000 0.442 21 Y N 0.329 120.655 120.300 0.043 0.000 2.645 21 Y HA 0.258 4.808 4.550 0.000 0.000 0.307 21 Y C 0.060 175.986 175.900 0.044 0.000 1.151 21 Y CA -0.098 58.024 58.100 0.037 0.000 1.291 21 Y CB 0.569 39.045 38.460 0.026 0.000 1.135 21 Y HN -0.029 nan 8.280 nan 0.000 0.523 22 R N 0.469 121.069 120.500 0.167 0.000 2.812 22 R HA 0.161 4.501 4.340 0.000 0.000 0.179 22 R C -3.413 173.036 176.300 0.249 0.000 1.407 22 R CA -1.092 55.105 56.100 0.162 0.000 1.031 22 R CB 0.430 30.789 30.300 0.098 0.000 1.491 22 R HN 0.020 nan 8.270 nan 0.000 0.619 23 P HA 0.119 nan 4.420 nan 0.000 0.271 23 P C -0.573 176.792 177.300 0.108 0.000 1.244 23 P CA -0.312 62.859 63.100 0.119 0.000 0.793 23 P CB 0.574 32.300 31.700 0.042 0.000 0.984 24 R N 1.229 121.704 120.500 -0.042 0.000 4.164 24 R HA 0.162 4.502 4.340 0.000 0.000 0.195 24 R C 0.225 176.481 176.300 -0.072 0.000 1.712 24 R CA 0.048 56.045 56.100 -0.172 0.000 1.457 24 R CB -1.130 28.998 30.300 -0.287 0.000 1.387 24 R HN 0.357 nan 8.270 nan 0.000 0.785 25 K N -0.462 119.933 120.400 -0.008 0.000 0.975 25 K HA -0.296 4.024 4.320 0.000 0.000 0.771 25 K C -0.564 176.030 176.600 -0.009 0.000 2.087 25 K CA 1.632 57.919 56.287 0.001 0.000 1.461 25 K CB -0.057 32.439 32.500 -0.006 0.000 2.591 25 K HN 0.480 nan 8.250 nan 0.000 0.353 26 K N 0.000 120.397 120.400 -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