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 3knl_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 0.000 174.800 174.900 -0.166 0.000 0.946 2 G CA 0.000 45.023 45.100 -0.128 0.000 0.502 3 K N -0.658 119.596 120.400 -0.243 0.000 2.228 3 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 3 K C 2.178 178.526 176.600 -0.419 0.000 1.045 3 K CA 1.814 57.880 56.287 -0.368 0.000 0.931 3 K CB -0.064 32.002 32.500 -0.722 0.000 0.727 3 K HN 0.501 nan 8.250 nan 0.000 0.458 4 G N 0.348 108.919 108.800 -0.382 0.000 2.796 4 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.210 4 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.210 4 G C 0.089 174.926 174.900 -0.104 0.000 1.146 4 G CA -0.297 44.645 45.100 -0.264 0.000 0.779 4 G HN 0.130 nan 8.290 nan 0.000 0.535 5 D N 1.045 121.376 120.400 -0.115 0.000 2.359 5 D HA 0.054 4.694 4.640 -0.000 0.000 0.273 5 D C 1.224 177.472 176.300 -0.086 0.000 1.362 5 D CA -0.095 53.846 54.000 -0.099 0.000 1.010 5 D CB 0.254 40.985 40.800 -0.115 0.000 1.090 5 D HN 0.129 nan 8.370 nan 0.000 0.521 6 R N 2.574 123.037 120.500 -0.061 0.000 2.366 6 R HA 0.005 4.345 4.340 -0.000 0.000 0.201 6 R C 0.938 177.157 176.300 -0.135 0.000 1.057 6 R CA 0.458 56.531 56.100 -0.046 0.000 1.086 6 R CB 0.314 30.612 30.300 -0.004 0.000 0.914 6 R HN 0.260 nan 8.270 nan 0.000 0.476 7 R N -0.047 120.295 120.500 -0.263 0.000 2.629 7 R HA 0.064 4.404 4.340 -0.000 0.000 0.386 7 R C -0.246 175.639 176.300 -0.692 0.000 1.071 7 R CA 0.127 55.841 56.100 -0.642 0.000 1.104 7 R CB 1.248 31.170 30.300 -0.629 0.000 1.370 7 R HN 0.084 nan 8.270 nan 0.000 0.574 8 T N -3.483 110.892 114.554 -0.299 0.000 2.900 8 T HA 0.268 4.618 4.350 -0.000 0.000 0.303 8 T C 0.685 175.362 174.700 -0.038 0.000 1.142 8 T CA -0.960 61.049 62.100 -0.152 0.000 1.007 8 T CB 2.797 71.598 68.868 -0.112 0.000 1.156 8 T HN -0.062 nan 8.240 nan 0.000 0.490 9 R N 1.605 122.118 120.500 0.021 0.000 2.248 9 R HA -0.218 4.122 4.340 -0.000 0.000 0.236 9 R C 2.317 178.624 176.300 0.011 0.000 1.111 9 R CA 2.583 58.703 56.100 0.033 0.000 0.894 9 R CB -0.870 29.451 30.300 0.035 0.000 0.905 9 R HN 0.809 nan 8.270 nan 0.000 0.426 10 R N -1.206 119.297 120.500 0.007 0.000 2.094 10 R HA -0.107 4.233 4.340 -0.000 0.000 0.239 10 R C 2.365 178.690 176.300 0.042 0.000 1.137 10 R CA 1.708 57.819 56.100 0.019 0.000 0.943 10 R CB -0.970 29.331 30.300 0.001 0.000 0.850 10 R HN 0.604 nan 8.270 nan 0.000 0.433 11 G N 0.945 109.749 108.800 0.006 0.000 2.475 11 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.220 11 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.220 11 G C 1.480 176.425 174.900 0.075 0.000 1.125 11 G CA 1.158 46.272 45.100 0.023 0.000 0.755 11 G HN 0.190 nan 8.290 nan 0.000 0.565 12 K N 0.144 120.563 120.400 0.031 0.000 2.243 12 K HA 0.258 4.578 4.320 -0.000 0.000 0.201 12 K C 2.288 178.868 176.600 -0.033 0.000 1.051 12 K CA 0.337 56.631 56.287 0.011 0.000 0.970 12 K CB -0.226 32.277 32.500 0.006 0.000 0.755 12 K HN 0.398 nan 8.250 nan 0.000 0.465 13 I N -1.103 119.458 120.570 -0.014 0.000 2.235 13 I HA -0.162 4.008 4.170 -0.000 0.000 0.241 13 I C 1.938 178.067 176.117 0.019 0.000 1.085 13 I CA 0.924 62.194 61.300 -0.049 0.000 1.378 13 I CB -0.433 37.555 38.000 -0.020 0.000 1.076 13 I HN 0.245 nan 8.210 nan 0.000 0.415 14 W N 2.564 123.821 121.300 -0.071 0.000 2.301 14 W HA -0.353 4.307 4.660 -0.000 0.000 0.325 14 W C 2.836 179.324 176.519 -0.050 0.000 1.250 14 W CA 2.347 59.661 57.345 -0.052 0.000 1.261 14 W CB -0.352 29.083 29.460 -0.043 0.000 1.157 14 W HN -0.038 nan 8.180 nan 0.000 0.473 15 R N 0.637 121.222 120.500 0.143 0.000 2.112 15 R HA -0.074 4.266 4.340 -0.000 0.000 0.242 15 R C 1.392 177.589 176.300 -0.171 0.000 1.137 15 R CA 2.426 58.499 56.100 -0.044 0.000 0.944 15 R CB -1.128 29.227 30.300 0.092 0.000 0.857 15 R HN 0.471 nan 8.270 nan 0.000 0.435 16 G N -0.893 107.832 108.800 -0.126 0.000 2.618 16 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.180 16 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.180 16 G C -0.188 174.646 174.900 -0.111 0.000 1.092 16 G CA 0.150 45.163 45.100 -0.145 0.000 0.856 16 G HN 0.768 nan 8.290 nan 0.000 0.496 17 T N -2.732 111.717 114.554 -0.176 0.000 2.645 17 T HA 0.811 5.161 4.350 -0.000 0.000 0.300 17 T C -0.918 173.603 174.700 -0.298 0.000 1.210 17 T CA -1.000 61.052 62.100 -0.080 0.000 1.034 17 T CB 2.168 71.068 68.868 0.053 0.000 1.537 17 T HN 0.849 nan 8.240 nan 0.000 0.492 18 Y N -1.412 118.911 120.300 0.038 0.000 2.609 18 Y HA 0.864 5.414 4.550 -0.000 0.000 0.342 18 Y C 0.742 176.676 175.900 0.057 0.000 1.058 18 Y CA -0.283 57.845 58.100 0.047 0.000 1.055 18 Y CB 2.071 40.550 38.460 0.032 0.000 1.292 18 Y HN 1.253 nan 8.280 nan 0.000 0.476 19 G N 0.324 109.260 108.800 0.227 0.000 2.704 19 G HA2 0.119 4.079 3.960 -0.000 0.000 0.118 19 G HA3 0.119 4.079 3.960 -0.000 0.000 0.118 19 G C 0.013 174.979 174.900 0.109 0.000 1.197 19 G CA -0.307 44.890 45.100 0.161 0.000 1.152 19 G HN 0.498 nan 8.290 nan 0.000 0.571 20 K N -0.815 119.633 120.400 0.080 0.000 2.067 20 K HA 0.133 4.453 4.320 -0.000 0.000 0.203 20 K C 1.347 177.854 176.600 -0.155 0.000 1.048 20 K CA 0.915 57.135 56.287 -0.112 0.000 0.954 20 K CB -0.138 32.172 32.500 -0.317 0.000 0.737 20 K HN 0.392 nan 8.250 nan 0.000 0.444 21 Y N 0.496 120.817 120.300 0.035 0.000 2.496 21 Y HA 0.280 4.830 4.550 0.000 0.000 0.313 21 Y C 0.225 176.145 175.900 0.033 0.000 1.184 21 Y CA -0.085 58.032 58.100 0.028 0.000 1.275 21 Y CB 0.415 38.887 38.460 0.020 0.000 1.103 21 Y HN -0.034 nan 8.280 nan 0.000 0.513 22 R N 0.314 120.916 120.500 0.169 0.000 2.719 22 R HA 0.153 4.493 4.340 -0.000 0.000 0.175 22 R C -3.405 173.005 176.300 0.182 0.000 1.355 22 R CA -1.003 55.183 56.100 0.143 0.000 1.082 22 R CB 0.467 30.829 30.300 0.104 0.000 1.468 22 R HN 0.067 nan 8.270 nan 0.000 0.682 23 P HA 0.137 nan 4.420 nan 0.000 0.271 23 P C 0.387 177.780 177.300 0.155 0.000 1.244 23 P CA -0.301 62.870 63.100 0.119 0.000 0.793 23 P CB 0.617 32.349 31.700 0.052 0.000 0.984 24 R N 1.088 121.622 120.500 0.057 0.000 2.307 24 R HA 0.053 4.393 4.340 -0.000 0.000 0.199 24 R C 0.832 177.129 176.300 -0.004 0.000 1.000 24 R CA 0.792 56.869 56.100 -0.038 0.000 1.023 24 R CB -0.138 30.032 30.300 -0.217 0.000 0.908 24 R HN 0.552 nan 8.270 nan 0.000 0.473 25 K N -1.877 118.533 120.400 0.017 0.000 8.069 25 K HA -0.113 4.207 4.320 -0.000 0.000 0.193 25 K C -1.230 175.370 176.600 0.001 0.000 1.601 25 K CA 0.716 57.011 56.287 0.014 0.000 0.928 25 K CB -0.675 31.830 32.500 0.008 0.000 0.373 25 K HN 0.052 nan 8.250 nan 0.000 0.420 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