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 1jd8_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 3.793 4.170 -0.628 0.000 0.288 2 I C 0.000 175.722 176.117 -0.658 0.000 1.063 2 I CA 0.000 60.921 61.300 -0.632 0.000 1.566 2 I CB 0.000 37.831 38.000 -0.281 0.000 1.214 3 W N 2.368 123.668 121.300 -0.000 0.000 2.998 3 W HA 0.346 5.006 4.660 -0.000 0.000 0.335 3 W C -0.009 176.510 176.519 -0.000 0.000 1.110 3 W CA -1.087 56.258 57.345 -0.000 0.000 1.230 3 W CB 1.583 31.043 29.460 -0.000 0.000 1.405 3 W HN 0.144 8.238 8.180 -0.143 0.000 0.493 7 G N 3.556 112.359 108.800 0.005 0.000 2.687 7 G HA2 0.073 4.029 3.960 -0.006 0.000 0.106 7 G HA3 0.073 4.028 3.960 -0.008 0.000 0.106 7 G C -1.873 173.025 174.900 -0.003 0.000 1.082 7 G CA 0.617 45.715 45.100 -0.003 0.000 1.394 7 G HN 0.200 8.494 8.290 0.007 0.000 0.627 8 K N -1.837 118.561 120.400 -0.004 0.000 2.938 8 K HA 0.199 4.519 4.320 -0.001 0.000 0.266 8 K C 0.403 177.002 176.600 -0.002 0.000 2.385 8 K CA -0.354 55.931 56.287 -0.003 0.000 1.352 8 K CB 0.549 33.046 32.500 -0.005 0.000 2.647 8 K HN 0.027 8.275 8.250 -0.005 0.000 0.385 9 L N 1.937 123.157 121.223 -0.005 0.000 2.102 9 L HA 0.189 4.528 4.340 -0.001 0.000 0.202 9 L C 0.299 177.167 176.870 -0.003 0.000 1.076 9 L CA 1.495 56.333 54.840 -0.004 0.000 0.761 9 L CB 0.048 42.104 42.059 -0.006 0.000 0.921 9 L HN -0.060 8.165 8.230 -0.008 0.000 0.444 10 I N -4.516 116.050 120.570 -0.007 0.000 2.428 10 I HA 0.155 4.325 4.170 0.001 0.000 0.296 10 I C 0.029 176.146 176.117 0.001 0.000 0.985 10 I CA -1.015 60.281 61.300 -0.006 0.000 1.260 10 I CB 1.131 39.120 38.000 -0.019 0.000 1.389 10 I HN -0.694 7.509 8.210 -0.012 0.000 0.484 11 D N 4.421 124.830 120.400 0.015 0.000 2.146 11 D HA -0.117 4.538 4.640 0.024 0.000 0.209 11 D C 0.022 176.349 176.300 0.045 0.000 0.973 11 D CA 1.424 55.442 54.000 0.031 0.000 0.860 11 D CB 0.170 40.995 40.800 0.040 0.000 1.015 11 D HN 0.471 8.851 8.370 0.018 0.000 0.465 12 T N -1.825 112.767 114.554 0.064 0.000 2.831 12 T HA -0.151 4.323 4.350 0.207 0.000 0.291 12 T C 0.212 174.881 174.700 -0.052 0.000 0.981 12 T CA 1.451 63.613 62.100 0.103 0.000 1.174 12 T CB -0.093 68.879 68.868 0.174 0.000 0.929 12 T HN -0.304 7.973 8.240 0.062 0.000 0.532 13 T N 4.907 119.441 114.554 -0.034 0.000 3.400 13 T HA 0.121 4.363 4.350 -0.179 0.000 0.364 13 T C -1.326 173.058 174.700 -0.526 0.000 1.636 13 T CA -1.352 60.650 62.100 -0.165 0.000 1.211 13 T CB -0.903 67.949 68.868 -0.028 0.000 1.180 13 T HN 0.164 8.497 8.240 0.155 0.000 0.730 14 A N 0.000 122.314 122.820 -0.844 0.000 0.000 14 A HA 0.000 3.099 4.320 -2.034 0.000 0.000 14 A CA 0.000 51.274 52.037 -1.272 0.000 0.000 14 A CB 0.000 18.129 19.000 -1.452 0.000 0.000 14 A HN 0.000 7.792 8.150 -0.596 0.000 0.000