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 1qsn_1_B DATA FIRST_RESID 309 DATA SEQUENCE KSTGGKAPRK Q 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 309 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 309 K C 0.000 176.600 176.600 -0.000 0.000 0.988 309 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 309 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 310 S N -1.376 114.324 115.700 -0.000 0.000 3.608 310 S HA 0.737 5.207 4.470 -0.000 0.000 0.234 310 S C 1.792 176.392 174.600 -0.000 0.000 1.077 310 S CA 2.470 60.670 58.200 -0.000 0.000 0.827 310 S CB 0.001 63.201 63.200 -0.000 0.000 0.964 310 S HN 2.688 10.998 8.310 -0.000 0.000 0.547 311 T N -1.021 113.533 114.554 -0.000 0.000 12.860 311 T HA 0.406 4.756 4.350 -0.000 0.000 0.394 311 T C 1.633 176.333 174.700 -0.000 0.000 1.620 311 T CA 1.465 63.565 62.100 -0.000 0.000 2.666 311 T CB -1.865 67.003 68.868 -0.000 0.000 2.504 311 T HN 2.325 10.565 8.240 -0.000 0.000 0.350 312 G N 0.186 108.986 108.800 -0.000 0.000 2.511 312 G HA2 0.516 4.476 3.960 -0.000 0.000 0.230 312 G HA3 0.516 4.476 3.960 -0.000 0.000 0.230 312 G C 1.368 176.268 174.900 -0.000 0.000 1.264 312 G CA 0.932 46.032 45.100 -0.000 0.000 0.866 312 G HN 1.914 10.204 8.290 -0.000 0.000 0.523 313 G N 0.410 109.210 108.800 -0.000 0.000 2.564 313 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.217 313 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.217 313 G C 1.207 176.107 174.900 -0.000 0.000 1.120 313 G CA 1.050 46.150 45.100 -0.000 0.000 0.752 313 G HN 0.854 9.144 8.290 -0.000 0.000 0.558 314 K N 1.333 121.733 120.400 -0.000 0.000 2.979 314 K HA 0.261 4.581 4.320 -0.000 0.000 0.250 314 K C 0.275 176.875 176.600 -0.000 0.000 1.038 314 K CA 0.186 56.473 56.287 -0.000 0.000 1.121 314 K CB -1.065 31.435 32.500 -0.000 0.000 1.173 314 K HN 0.100 8.350 8.250 -0.000 0.000 0.271 315 A N 3.596 126.416 122.820 -0.000 0.000 2.508 315 A HA 0.429 4.749 4.320 -0.000 0.000 0.336 315 A C -2.317 175.267 177.584 -0.000 0.000 1.360 315 A CA -1.140 50.897 52.037 -0.000 0.000 0.841 315 A CB 0.127 19.127 19.000 -0.000 0.000 1.136 315 A HN 0.526 8.676 8.150 -0.000 0.000 0.489 316 P HA 0.437 4.857 4.420 -0.000 0.000 0.303 316 P C 0.493 177.793 177.300 -0.000 0.000 1.350 316 P CA -0.681 62.419 63.100 -0.000 0.000 0.880 316 P CB 1.501 33.201 31.700 -0.000 0.000 1.018 317 R N 2.112 122.612 120.500 -0.000 0.000 2.713 317 R HA -0.194 4.146 4.340 -0.000 0.000 0.172 317 R C 1.160 177.460 176.300 -0.000 0.000 0.731 317 R CA 1.740 57.840 56.100 -0.000 0.000 0.824 317 R CB -0.585 29.715 30.300 -0.000 0.000 0.597 317 R HN 0.562 8.832 8.270 -0.000 0.000 0.483 318 K N 0.014 120.414 120.400 -0.000 0.000 2.529 318 K HA 0.227 4.547 4.320 -0.000 0.000 0.215 318 K C 0.420 177.020 176.600 -0.000 0.000 1.286 318 K CA 0.021 56.308 56.287 -0.000 0.000 0.997 318 K CB 1.093 33.593 32.500 -0.000 0.000 1.063 318 K HN 0.300 8.550 8.250 -0.000 0.000 0.590 319 Q N 0.000 119.800 119.800 -0.000 0.000 0.000 319 Q HA 0.000 4.340 4.340 -0.000 0.000 0.000 319 Q CA 0.000 55.803 55.803 -0.000 0.000 0.000 319 Q CB 0.000 28.738 28.738 -0.000 0.000 0.000 319 Q HN 0.000 8.270 8.270 -0.000 0.000 0.000