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 1m05_1_E DATA FIRST_RESID 1 DATA SEQUENCE FLRGRAYGL 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.803 175.800 0.005 0.000 0.967 1 F CA 0.000 58.002 58.000 0.004 0.000 1.383 1 F CB 0.000 39.002 39.000 0.004 0.000 1.145 2 L N 5.014 126.221 121.223 -0.026 0.000 2.483 2 L HA 0.277 4.617 4.340 0.001 0.000 0.276 2 L C 0.443 177.423 176.870 0.183 0.000 1.213 2 L CA 0.557 55.426 54.840 0.048 0.000 0.843 2 L CB 0.346 42.371 42.059 -0.057 0.000 1.107 2 L HN 0.593 nan 8.230 nan 0.000 0.487 3 R N 0.911 121.482 120.500 0.118 0.000 2.368 3 R HA 0.573 4.914 4.340 0.001 0.000 0.302 3 R C -0.227 176.124 176.300 0.085 0.000 1.002 3 R CA -0.489 55.679 56.100 0.113 0.000 0.929 3 R CB 1.022 31.370 30.300 0.080 0.000 1.073 3 R HN 0.790 nan 8.270 nan 0.000 0.464 4 G N 3.696 112.549 108.800 0.088 0.000 2.338 4 G HA2 0.280 4.241 3.960 0.001 0.000 0.298 4 G HA3 0.280 4.241 3.960 0.001 0.000 0.298 4 G C -0.772 174.165 174.900 0.062 0.000 1.140 4 G CA -0.871 44.267 45.100 0.065 0.000 0.860 4 G HN 0.696 nan 8.290 nan 0.000 0.470 5 R N 1.833 122.363 120.500 0.050 0.000 2.310 5 R HA 0.646 4.986 4.340 0.001 0.000 0.324 5 R C 0.453 176.775 176.300 0.037 0.000 0.955 5 R CA -0.567 55.572 56.100 0.065 0.000 0.830 5 R CB 1.882 32.218 30.300 0.060 0.000 1.154 5 R HN 0.339 nan 8.270 nan 0.000 0.458 6 A N 3.272 126.115 122.820 0.038 0.000 2.063 6 A HA 0.167 4.488 4.320 0.001 0.000 0.211 6 A C -0.230 177.207 177.584 -0.246 0.000 1.177 6 A CA 0.210 52.171 52.037 -0.126 0.000 0.759 6 A CB 0.072 18.938 19.000 -0.223 0.000 0.857 6 A HN 0.664 nan 8.150 nan 0.000 0.468 7 Y N 0.463 120.768 120.300 0.008 0.000 2.326 7 Y HA 0.527 5.077 4.550 0.000 0.000 0.337 7 Y C 1.156 177.059 175.900 0.006 0.000 1.023 7 Y CA -0.638 57.466 58.100 0.006 0.000 1.143 7 Y CB 0.943 39.406 38.460 0.006 0.000 1.183 7 Y HN 0.186 nan 8.280 nan 0.000 0.485 8 G N 2.602 111.467 108.800 0.109 0.000 2.599 8 G HA2 0.391 4.351 3.960 0.001 0.000 0.264 8 G HA3 0.391 4.351 3.960 0.001 0.000 0.264 8 G C -0.317 174.632 174.900 0.082 0.000 1.200 8 G CA -0.579 44.564 45.100 0.071 0.000 0.896 8 G HN 0.435 nan 8.290 nan 0.000 0.536 9 L N 0.000 121.255 121.223 0.053 0.000 2.949 9 L HA 0.000 4.340 4.340 0.001 0.000 0.249 9 L CA 0.000 54.866 54.840 0.043 0.000 0.813 9 L CB 0.000 42.076 42.059 0.029 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502