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 3i90_1_C DATA FIRST_RESID 19 DATA SEQUENCE QLATKAARXS A 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 19 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 19 Q C 0.000 176.000 176.000 -0.000 0.000 1.003 19 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 19 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 20 L N 0.942 122.165 121.223 -0.000 0.000 2.415 20 L HA 0.856 5.196 4.340 -0.000 0.000 0.268 20 L C 0.644 177.514 176.870 -0.000 0.000 0.984 20 L CA 0.504 55.344 54.840 -0.000 0.000 0.853 20 L CB 1.426 43.485 42.059 -0.000 0.000 1.215 20 L HN 0.374 8.604 8.230 -0.000 0.000 0.419 21 A N 2.921 125.741 122.820 -0.000 0.000 1.973 21 A HA 0.101 4.421 4.320 -0.000 0.000 0.210 21 A C 0.994 178.578 177.584 -0.000 0.000 1.200 21 A CA 0.819 52.856 52.037 -0.000 0.000 0.707 21 A CB -0.121 18.879 19.000 -0.000 0.000 0.862 21 A HN 0.708 8.858 8.150 -0.000 0.000 0.461 22 T N -0.032 114.522 114.554 -0.000 0.000 2.940 22 T HA 0.414 4.764 4.350 -0.000 0.000 0.309 22 T C -0.372 174.328 174.700 -0.000 0.000 1.056 22 T CA -0.036 62.064 62.100 -0.000 0.000 1.137 22 T CB 0.468 69.336 68.868 -0.000 0.000 0.976 22 T HN 0.269 8.509 8.240 -0.000 0.000 0.547 23 K N 1.826 122.226 120.400 -0.000 0.000 2.450 23 K HA 0.598 4.918 4.320 -0.000 0.000 0.257 23 K C -0.250 176.350 176.600 -0.000 0.000 0.953 23 K CA -0.748 55.539 56.287 -0.000 0.000 0.844 23 K CB 1.981 34.481 32.500 -0.000 0.000 1.103 23 K HN 0.848 9.098 8.250 -0.000 0.000 0.429 24 A N 2.317 125.137 122.820 -0.000 0.000 2.440 24 A HA 0.629 4.949 4.320 -0.000 0.000 0.251 24 A C -0.357 177.227 177.584 -0.000 0.000 1.089 24 A CA -0.083 51.954 52.037 -0.000 0.000 0.779 24 A CB 0.374 19.373 19.000 -0.000 0.000 1.022 24 A HN 0.751 8.901 8.150 -0.000 0.000 0.492 25 A N 2.411 125.231 122.820 -0.000 0.000 2.539 25 A HA 0.733 5.053 4.320 -0.000 0.000 0.296 25 A C -0.035 177.549 177.584 -0.000 0.000 1.073 25 A CA -0.699 51.338 52.037 -0.000 0.000 0.700 25 A CB 1.043 20.043 19.000 -0.000 0.000 1.296 25 A HN 1.024 9.174 8.150 -0.000 0.000 0.405 29 A N 0.000 122.820 122.820 -0.000 0.000 0.000 29 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 29 A CA 0.000 52.037 52.037 -0.000 0.000 0.000 29 A CB 0.000 19.000 19.000 -0.000 0.000 0.000 29 A HN 0.000 8.150 8.150 -0.000 0.000 0.000