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 1egs_1_A DATA FIRST_RESID 2 DATA SEQUENCE TKSAGGIVL 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 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 2 T C 0.000 174.700 174.700 -0.000 0.000 1.109 2 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 2 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 3 K N 1.689 122.089 120.400 -0.000 0.000 2.211 3 K HA 0.274 4.594 4.320 -0.000 0.000 0.237 3 K C -0.907 175.693 176.600 -0.000 0.000 1.002 3 K CA -1.312 54.975 56.287 -0.000 0.000 0.885 3 K CB 2.040 34.540 32.500 -0.000 0.000 1.136 3 K HN 0.074 8.324 8.250 -0.000 0.000 0.448 4 S N -0.025 115.675 115.700 -0.000 0.000 2.645 4 S HA 0.006 4.476 4.470 -0.000 0.000 0.266 4 S C -1.284 173.316 174.600 -0.000 0.000 1.258 4 S CA -0.065 58.135 58.200 -0.000 0.000 0.990 4 S CB 1.278 64.478 63.200 -0.000 0.000 0.967 4 S HN -0.075 8.344 8.310 -0.000 -0.109 0.556 5 A N 1.092 123.912 122.820 -0.000 0.000 2.639 5 A HA -0.060 4.260 4.320 -0.000 0.000 0.295 5 A C 0.190 177.774 177.584 -0.000 0.000 1.443 5 A CA 0.401 52.438 52.037 -0.000 0.000 1.117 5 A CB -2.071 16.929 19.000 -0.000 0.000 1.098 5 A HN 0.483 8.633 8.150 -0.000 0.000 0.552 6 G N 2.121 110.921 108.800 -0.000 0.000 2.483 6 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.196 6 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.196 6 G C -0.896 174.004 174.900 -0.000 0.000 2.335 6 G CA -0.382 44.718 45.100 -0.000 0.000 1.576 6 G HN -0.258 8.032 8.290 -0.000 0.000 0.499 7 G N 1.996 110.796 108.800 -0.000 0.000 2.237 7 G HA2 -0.172 3.993 3.960 -0.000 0.000 0.234 7 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.234 7 G C -0.943 173.957 174.900 -0.000 0.000 1.842 7 G CA -0.144 44.956 45.100 -0.000 0.000 1.208 7 G HN -0.314 7.904 8.290 -0.000 0.072 0.644 8 I N 4.675 125.245 120.570 -0.000 0.000 2.889 8 I HA 0.072 4.242 4.170 -0.000 0.000 0.315 8 I C -0.227 175.890 176.117 -0.000 0.000 1.207 8 I CA -2.578 58.722 61.300 -0.000 0.000 1.202 8 I CB -1.445 36.555 38.000 -0.000 0.000 1.693 8 I HN 0.297 8.536 8.210 -0.000 -0.029 0.538 9 V N 3.986 123.900 119.914 -0.000 0.000 3.105 9 V HA -0.352 3.768 4.120 -0.000 0.000 0.243 9 V C -0.271 175.823 176.094 -0.000 0.000 0.948 9 V CA 1.570 63.870 62.300 -0.000 0.000 1.134 9 V CB -0.573 31.250 31.823 -0.000 0.000 0.833 9 V HN -0.714 7.332 8.190 -0.000 0.144 0.480 10 L N 0.000 121.223 121.223 -0.000 0.000 2.949 10 L HA 0.000 4.405 4.340 -0.000 -0.065 0.249 10 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 10 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 10 L HN 0.000 8.179 8.230 -0.000 0.051 0.502