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 1a81_1_L DATA FIRST_RESID 168 DATA SEQUENCE PDXEPIRKGQ RDLXSGLN 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 168 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 168 P C 0.000 177.300 177.300 -0.000 0.000 1.155 168 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 168 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 172 P HA 0.566 4.986 4.420 -0.000 0.000 0.280 172 P C -0.350 176.950 177.300 -0.000 0.000 1.272 172 P CA -0.676 62.424 63.100 -0.000 0.000 0.819 172 P CB 0.526 32.226 31.700 -0.000 0.000 1.122 173 I N 0.081 120.651 120.570 -0.000 0.000 3.223 173 I HA 0.395 4.565 4.170 -0.000 0.000 0.317 173 I C 0.294 176.411 176.117 -0.000 0.000 1.050 173 I CA -1.174 60.126 61.300 -0.000 0.000 1.069 173 I CB 0.689 38.689 38.000 -0.000 0.000 1.406 173 I HN 0.337 8.547 8.210 -0.000 0.000 0.596 174 R N 1.078 121.578 120.500 -0.000 0.000 2.443 174 R HA 0.249 4.589 4.340 -0.000 0.000 0.287 174 R C 0.251 176.551 176.300 -0.000 0.000 1.425 174 R CA -0.760 55.340 56.100 -0.000 0.000 1.300 174 R CB 0.739 31.039 30.300 -0.000 0.000 1.129 174 R HN 0.391 8.661 8.270 -0.000 0.000 0.577 175 K N 1.574 121.974 120.400 -0.000 0.000 2.066 175 K HA -0.272 4.048 4.320 -0.000 0.000 0.221 175 K C 1.813 178.413 176.600 -0.000 0.000 1.056 175 K CA 2.232 58.519 56.287 -0.000 0.000 0.950 175 K CB -1.423 31.077 32.500 -0.000 0.000 0.726 175 K HN 0.569 8.819 8.250 -0.000 0.000 0.456 176 G N 1.009 109.809 108.800 -0.000 0.000 2.681 176 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.224 176 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.224 176 G C 0.721 175.621 174.900 -0.000 0.000 1.100 176 G CA 1.335 46.435 45.100 -0.000 0.000 0.743 176 G HN 0.512 8.802 8.290 -0.000 0.000 0.612 177 Q N 0.243 120.043 119.800 -0.000 0.000 2.735 177 Q HA 0.307 4.647 4.340 -0.000 0.000 0.380 177 Q C -0.216 175.784 176.000 -0.000 0.000 1.060 177 Q CA -0.164 55.639 55.803 -0.000 0.000 1.025 177 Q CB 0.635 29.373 28.738 -0.000 0.000 1.350 177 Q HN 0.125 8.395 8.270 -0.000 0.000 0.424 178 R N 1.753 122.253 120.500 -0.000 0.000 2.337 178 R HA 0.272 4.612 4.340 -0.000 0.000 0.319 178 R C -1.059 175.241 176.300 -0.000 0.000 0.954 178 R CA -0.624 55.476 56.100 -0.000 0.000 0.840 178 R CB 0.928 31.228 30.300 -0.000 0.000 1.164 178 R HN 0.182 8.452 8.270 -0.000 0.000 0.472 179 D N 3.635 124.035 120.400 -0.000 0.000 2.348 179 D HA 0.204 4.844 4.640 -0.000 0.000 0.253 179 D C 0.589 176.889 176.300 -0.000 0.000 1.161 179 D CA 0.041 54.041 54.000 -0.000 0.000 0.876 179 D CB 1.291 42.091 40.800 -0.000 0.000 1.160 179 D HN 0.240 8.610 8.370 -0.000 0.000 0.459 183 G N 0.668 109.468 108.800 -0.000 0.000 2.509 183 G HA2 0.751 4.711 3.960 -0.000 0.000 0.328 183 G HA3 0.751 4.711 3.960 -0.000 0.000 0.328 183 G C -0.608 174.292 174.900 -0.000 0.000 1.194 183 G CA -0.954 44.146 45.100 -0.000 0.000 0.967 183 G HN 0.623 8.913 8.290 -0.000 0.000 0.488 184 L N 0.992 122.215 121.223 -0.000 0.000 2.479 184 L HA 0.478 4.818 4.340 -0.000 0.000 0.249 184 L C 0.702 177.572 176.870 -0.000 0.000 1.178 184 L CA -0.352 54.488 54.840 -0.000 0.000 0.811 184 L CB 0.848 42.907 42.059 -0.000 0.000 1.187 184 L HN 0.997 9.227 8.230 -0.000 0.000 0.480 185 N N 0.000 118.700 118.700 -0.000 0.000 0.000 185 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 185 N CA 0.000 53.050 53.050 -0.000 0.000 0.000 185 N CB 0.000 38.487 38.487 -0.000 0.000 0.000 185 N HN 0.000 8.380 8.380 -0.000 0.000 0.000