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 1j9v_1_A DATA FIRST_RESID 2 DATA SEQUENCE IWGXSGKLID TTA 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 I HA 0.000 4.066 4.170 -0.173 0.000 0.288 2 I C 0.000 175.721 176.117 -0.660 0.000 1.063 2 I CA 0.000 61.075 61.300 -0.376 0.000 1.566 2 I CB 0.000 37.837 38.000 -0.271 0.000 1.214 3 W N 6.434 127.734 121.300 -0.000 0.000 2.591 3 W HA 0.177 4.837 4.660 -0.000 0.000 0.311 3 W C -0.485 176.034 176.519 -0.000 0.000 1.003 3 W CA -0.105 57.240 57.345 -0.000 0.000 1.332 3 W CB 1.171 30.631 29.460 -0.000 0.000 1.272 3 W HN 0.553 8.751 8.180 0.031 0.000 0.412 7 G N 6.668 115.470 108.800 0.004 0.000 3.662 7 G HA2 -0.263 3.699 3.960 0.004 0.000 0.251 7 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.251 7 G C -1.038 173.863 174.900 0.001 0.000 1.815 7 G CA 0.410 45.511 45.100 0.001 0.000 1.373 7 G HN 0.161 8.456 8.290 0.009 0.000 0.571 8 K N -0.097 120.301 120.400 -0.003 0.000 3.118 8 K HA 0.024 4.344 4.320 -0.000 0.000 0.239 8 K C 1.159 177.756 176.600 -0.006 0.000 2.173 8 K CA 0.370 56.656 56.287 -0.003 0.000 1.423 8 K CB -0.174 32.325 32.500 -0.002 0.000 2.463 8 K HN -0.084 8.163 8.250 -0.006 0.000 0.515 9 L N 0.043 121.261 121.223 -0.009 0.000 2.141 9 L HA 0.092 4.426 4.340 -0.010 0.000 0.209 9 L C 0.666 177.525 176.870 -0.018 0.000 1.094 9 L CA 1.282 56.115 54.840 -0.012 0.000 0.763 9 L CB -0.859 41.193 42.059 -0.012 0.000 0.908 9 L HN -0.215 8.010 8.230 -0.008 0.000 0.437 10 I N 2.483 123.040 120.570 -0.023 0.000 2.278 10 I HA 0.020 4.168 4.170 -0.036 0.000 0.296 10 I C -2.469 173.627 176.117 -0.036 0.000 1.121 10 I CA -0.843 60.436 61.300 -0.035 0.000 1.267 10 I CB -0.058 37.917 38.000 -0.042 0.000 1.447 10 I HN -0.359 7.839 8.210 -0.019 0.000 0.509 11 D N 9.025 129.404 120.400 -0.035 0.000 2.412 11 D HA 0.436 5.189 4.640 -0.026 -0.129 0.276 11 D C -1.374 174.902 176.300 -0.041 0.000 1.196 11 D CA -0.496 53.487 54.000 -0.028 0.000 0.905 11 D CB 0.968 41.761 40.800 -0.012 0.000 1.081 11 D HN -0.112 8.237 8.370 -0.034 0.000 0.502 12 T N 1.716 116.226 114.554 -0.073 0.000 2.952 12 T HA 0.151 4.464 4.350 -0.061 0.000 0.305 12 T C -0.453 174.146 174.700 -0.167 0.000 1.064 12 T CA -1.040 61.002 62.100 -0.098 0.000 1.008 12 T CB 1.708 70.511 68.868 -0.108 0.000 1.078 12 T HN -0.324 7.863 8.240 -0.088 0.000 0.459 13 T N 4.907 119.384 114.554 -0.128 0.000 3.414 13 T HA 0.159 4.481 4.350 -0.242 -0.117 0.304 13 T C -0.906 173.519 174.700 -0.459 0.000 1.241 13 T CA -0.209 61.792 62.100 -0.166 0.000 1.076 13 T CB -1.636 67.329 68.868 0.161 0.000 1.134 13 T HN 0.336 8.538 8.240 -0.064 0.000 0.759 14 A N 0.000 122.276 122.820 -0.906 0.000 0.000 14 A HA 0.000 3.908 4.320 -0.687 0.000 0.000 14 A CA 0.000 51.578 52.037 -0.766 0.000 0.000 14 A CB 0.000 18.805 19.000 -0.326 0.000 0.000 14 A HN 0.000 7.541 8.150 -0.957 0.035 0.000