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 2djc_1_A DATA FIRST_RESID 1 DATA SEQUENCE ENFAAGcATG YQRTADGRcK PTF 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 1 E HA 0.000 4.281 4.350 -0.115 0.000 0.291 1 E C 0.000 176.573 176.600 -0.045 0.000 1.382 1 E CA 0.000 56.351 56.400 -0.081 0.000 0.976 1 E CB 0.000 29.640 29.700 -0.100 0.000 0.812 2 N N 1.836 120.515 118.700 -0.036 0.000 2.418 2 N HA 0.079 4.853 4.740 0.057 0.000 0.199 2 N C -0.435 175.144 175.510 0.114 0.000 1.044 2 N CA 0.704 53.799 53.050 0.075 0.000 0.943 2 N CB 0.250 38.849 38.487 0.187 0.000 1.154 2 N HN 0.172 8.494 8.380 -0.097 0.000 0.467 3 F N -0.012 119.940 119.950 0.003 0.000 2.371 3 F HA 0.314 4.842 4.527 0.002 0.000 0.363 3 F C -1.285 174.518 175.800 0.005 0.000 1.122 3 F CA -1.927 56.075 58.000 0.003 0.000 1.129 3 F CB -0.393 38.608 39.000 0.002 0.000 1.173 3 F HN -0.444 7.956 8.300 0.167 0.000 0.489 4 A N 6.041 128.849 122.820 -0.020 0.000 2.915 4 A HA 0.061 4.276 4.320 -0.176 0.000 0.292 4 A C -1.464 176.119 177.584 -0.002 0.000 1.632 4 A CA -0.042 51.951 52.037 -0.073 0.000 1.337 4 A CB -1.307 17.673 19.000 -0.034 0.000 1.111 4 A HN 0.648 8.832 8.150 0.056 0.000 0.569 5 A N 3.580 126.393 122.820 -0.012 0.000 3.069 5 A HA 0.435 4.789 4.320 0.056 0.000 0.173 5 A C -1.297 176.318 177.584 0.052 0.000 0.939 5 A CA 0.048 52.134 52.037 0.082 0.000 1.472 5 A CB 1.070 20.203 19.000 0.220 0.000 2.157 5 A HN 0.052 8.076 8.150 -0.166 0.027 0.821 6 G N -3.530 105.350 108.800 0.133 0.000 2.578 6 G HA2 0.063 4.063 3.960 0.067 0.000 0.302 6 G HA3 0.063 4.072 3.960 0.080 0.000 0.302 6 G C -2.061 172.937 174.900 0.163 0.000 1.243 6 G CA 0.088 45.254 45.100 0.109 0.000 0.843 6 G HN -0.022 8.397 8.290 0.215 0.000 0.486 7 c N -1.081 117.595 118.600 0.127 0.000 3.462 7 c HA 0.279 4.909 4.570 0.100 0.000 0.298 7 c C 0.100 174.226 174.090 0.060 0.000 3.205 7 c CA -1.731 54.660 56.329 0.104 0.000 1.845 7 c CB 1.698 44.287 42.510 0.132 0.000 3.397 7 c HN 0.220 8.519 8.230 0.115 0.000 0.473 8 A N 0.202 123.019 122.820 -0.005 0.000 2.521 8 A HA -0.000 4.288 4.320 -0.053 0.000 0.237 8 A C 1.512 179.147 177.584 0.084 0.000 1.087 8 A CA 0.480 52.498 52.037 -0.033 0.000 0.777 8 A CB 0.521 19.369 19.000 -0.254 0.000 1.035 8 A HN -0.019 8.085 8.150 -0.076 0.000 0.510 9 T N -2.509 112.077 114.554 0.054 0.000 2.977 9 T HA -0.245 4.131 4.350 0.043 0.000 0.271 9 T C 0.587 175.326 174.700 0.066 0.000 1.105 9 T CA 1.968 64.098 62.100 0.050 0.000 1.116 9 T CB 0.104 68.987 68.868 0.024 0.000 0.878 9 T HN 0.209 8.460 8.240 0.019 0.000 0.509 10 G N -0.858 108.029 108.800 0.145 0.000 3.159 10 G HA2 0.219 4.165 3.960 -0.024 0.000 0.232 10 G HA3 0.219 4.218 3.960 0.064 0.000 0.232 10 G C -2.063 172.865 174.900 0.046 0.000 1.116 10 G CA -0.328 44.816 45.100 0.073 0.000 0.767 10 G HN -0.136 8.240 8.290 0.214 0.044 0.547 11 Y N -1.824 118.439 120.300 -0.063 0.000 2.730 11 Y HA 0.546 5.192 4.550 -0.055 -0.129 0.325 11 Y C -1.004 174.888 175.900 -0.014 0.000 1.132 11 Y CA -2.174 55.903 58.100 -0.038 0.000 1.206 11 Y CB 3.824 42.276 38.460 -0.013 0.000 1.390 11 Y HN -0.246 8.008 8.280 0.325 0.221 0.555 12 Q N -1.755 118.152 119.800 0.177 0.000 2.578 12 Q HA 0.282 4.683 4.340 0.101 0.000 0.284 12 Q C -2.330 173.731 176.000 0.100 0.000 0.960 12 Q CA -1.036 54.828 55.803 0.103 0.000 0.809 12 Q CB 4.382 33.150 28.738 0.050 0.000 1.462 12 Q HN 0.339 8.738 8.270 0.215 0.000 0.392 13 R N 3.090 123.627 120.500 0.062 0.000 2.265 13 R HA 0.464 5.059 4.340 0.065 -0.216 0.314 13 R C 0.175 176.481 176.300 0.009 0.000 1.053 13 R CA -0.920 55.200 56.100 0.034 0.000 0.931 13 R CB 0.632 30.916 30.300 -0.027 0.000 1.024 13 R HN 0.428 8.727 8.270 0.048 0.000 0.457 14 T N 0.706 115.271 114.554 0.018 0.000 2.801 14 T HA 0.054 4.409 4.350 0.009 0.000 0.324 14 T C 1.642 176.334 174.700 -0.012 0.000 1.088 14 T CA -0.819 61.286 62.100 0.009 0.000 0.975 14 T CB 0.964 69.845 68.868 0.022 0.000 1.316 14 T HN 0.145 8.370 8.240 0.036 0.037 0.533 15 A N -0.596 122.218 122.820 -0.010 0.000 2.070 15 A HA -0.093 4.211 4.320 -0.028 0.000 0.220 15 A C 0.090 177.661 177.584 -0.022 0.000 1.159 15 A CA 2.112 54.138 52.037 -0.019 0.000 0.656 15 A CB -0.346 18.648 19.000 -0.011 0.000 0.800 15 A HN 0.325 8.474 8.150 -0.002 0.000 0.453 16 D N -4.144 116.249 120.400 -0.011 0.000 2.402 16 D HA -0.010 4.621 4.640 -0.014 0.000 0.216 16 D C 0.877 177.174 176.300 -0.006 0.000 1.128 16 D CA -0.747 53.248 54.000 -0.007 0.000 0.833 16 D CB 0.445 41.249 40.800 0.007 0.000 0.971 16 D HN -0.740 7.588 8.370 -0.003 0.040 0.503 17 G N 1.072 109.859 108.800 -0.021 0.000 2.143 17 G HA2 -0.523 3.400 3.960 -0.062 0.000 0.248 17 G HA3 -0.523 3.420 3.960 -0.030 0.000 0.248 17 G C -1.081 173.846 174.900 0.046 0.000 0.991 17 G CA 0.238 45.326 45.100 -0.020 0.000 0.689 17 G HN -0.116 7.954 8.290 -0.027 0.204 0.522 18 R N -0.647 119.882 120.500 0.048 0.000 2.390 18 R HA 0.111 4.499 4.340 0.080 0.000 0.291 18 R C -0.565 175.798 176.300 0.104 0.000 1.070 18 R CA -0.537 55.607 56.100 0.074 0.000 1.014 18 R CB 1.808 32.144 30.300 0.061 0.000 1.007 18 R HN -0.483 7.766 8.270 0.031 0.039 0.466 19 c N 6.080 124.766 118.600 0.143 0.000 2.345 19 c HA 0.419 5.340 4.570 0.214 -0.223 0.349 19 c C 0.074 174.355 174.090 0.319 0.000 1.130 19 c CA -0.965 55.506 56.329 0.236 0.000 1.574 19 c CB -1.937 40.694 42.510 0.200 0.000 2.108 19 c HN 0.520 8.826 8.230 0.127 0.000 0.516 20 K N 6.380 126.896 120.400 0.192 0.000 2.221 20 K HA 0.550 4.902 4.320 0.052 0.000 0.258 20 K C -2.454 174.038 176.600 -0.180 0.000 0.944 20 K CA -3.273 53.041 56.287 0.045 0.000 0.823 20 K CB 2.760 35.289 32.500 0.048 0.000 1.113 20 K HN 0.329 8.673 8.250 0.158 0.000 0.431 21 P HA -0.000 4.078 4.420 -0.931 -0.217 0.265 21 P C -0.089 177.053 177.300 -0.263 0.000 1.193 21 P CA 0.067 62.747 63.100 -0.700 0.000 0.765 21 P CB 0.461 31.705 31.700 -0.760 0.000 0.823 22 T N 1.697 116.068 114.554 -0.304 0.000 2.814 22 T HA -0.145 4.219 4.350 0.023 0.000 0.254 22 T C 0.077 174.845 174.700 0.112 0.000 1.037 22 T CA 0.637 62.699 62.100 -0.063 0.000 1.143 22 T CB 0.862 69.689 68.868 -0.068 0.000 0.866 22 T HN -0.195 7.791 8.240 -0.423 0.000 0.431 23 F N 0.000 119.910 119.950 -0.067 0.000 2.286 23 F HA 0.000 4.500 4.527 -0.045 0.000 0.279 23 F CA 0.000 57.971 58.000 -0.048 0.000 1.383 23 F CB 0.000 38.969 39.000 -0.051 0.000 1.145 23 F HN 0.000 8.011 8.300 -0.482 0.000 0.574