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 3iqq_1_B DATA FIRST_RESID 3 DATA SEQUENCE TKIDWNKIL 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.651 174.700 -0.081 0.000 1.109 3 T CA 0.000 62.066 62.100 -0.056 0.000 1.349 3 T CB 0.000 68.840 68.868 -0.047 0.000 0.612 4 K N 4.527 124.877 120.400 -0.085 0.000 2.412 4 K HA 0.291 4.609 4.320 -0.003 0.000 0.284 4 K C 0.558 177.081 176.600 -0.129 0.000 1.046 4 K CA -0.132 56.081 56.287 -0.124 0.000 0.999 4 K CB 0.720 33.155 32.500 -0.109 0.000 0.941 4 K HN 0.583 nan 8.250 nan 0.000 0.474 5 I N 2.161 122.622 120.570 -0.182 0.000 3.856 5 I HA 0.006 4.175 4.170 -0.003 0.000 0.330 5 I C -0.037 175.975 176.117 -0.175 0.000 1.546 5 I CA 0.001 61.210 61.300 -0.152 0.000 1.132 5 I CB 0.226 38.130 38.000 -0.160 0.000 1.157 5 I HN 0.587 nan 8.210 nan 0.000 0.440 6 D N -0.905 119.372 120.400 -0.205 0.000 2.595 6 D HA 0.159 4.797 4.640 -0.003 0.000 0.268 6 D C 0.287 176.558 176.300 -0.047 0.000 1.181 6 D CA -0.170 53.639 54.000 -0.319 0.000 1.085 6 D CB 0.917 41.436 40.800 -0.468 0.000 1.186 6 D HN 0.089 nan 8.370 nan 0.000 0.621 7 W N -0.620 120.680 121.300 -0.000 0.000 2.907 7 W HA 0.073 4.733 4.660 -0.000 0.000 0.271 7 W C 1.345 177.864 176.519 -0.000 0.000 1.253 7 W CA -0.176 57.169 57.345 -0.000 0.000 1.501 7 W CB 0.341 29.801 29.460 -0.000 0.000 1.047 7 W HN 0.329 nan 8.180 nan 0.000 0.610 8 N N 0.217 119.065 118.700 0.247 0.000 2.521 8 N HA -0.062 4.676 4.740 -0.003 0.000 0.188 8 N C 1.291 176.867 175.510 0.109 0.000 1.146 8 N CA 0.664 53.802 53.050 0.147 0.000 0.893 8 N CB -0.099 38.446 38.487 0.097 0.000 0.975 8 N HN 0.078 nan 8.380 nan 0.000 0.451 9 K N 0.405 120.869 120.400 0.107 0.000 2.067 9 K HA 0.036 4.354 4.320 -0.003 0.000 0.203 9 K C 0.300 176.931 176.600 0.052 0.000 1.048 9 K CA 0.659 56.980 56.287 0.057 0.000 0.954 9 K CB 0.361 32.874 32.500 0.021 0.000 0.737 9 K HN -0.062 nan 8.250 nan 0.000 0.444 10 I N -1.668 118.942 120.570 0.067 0.000 4.048 10 I HA -0.408 3.760 4.170 -0.003 0.000 0.188 10 I C 0.531 176.736 176.117 0.147 0.000 1.982 10 I CA 1.665 63.044 61.300 0.131 0.000 0.653 10 I CB -2.093 36.009 38.000 0.170 0.000 1.569 10 I HN 0.383 nan 8.210 nan 0.000 0.433 11 L N 0.000 121.345 121.223 0.204 0.000 2.949 11 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 11 L CA 0.000 54.911 54.840 0.119 0.000 0.813 11 L CB 0.000 42.099 42.059 0.067 0.000 0.961 11 L HN 0.000 nan 8.230 nan 0.000 0.502