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 3iur_1_B DATA FIRST_RESID 53 DATA SEQUENCE MTRSAF 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 53 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 53 M C 0.000 176.300 176.300 -0.000 0.000 1.140 53 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 53 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 54 T N 0.887 115.441 114.554 -0.000 0.000 2.816 54 T HA 0.471 4.821 4.350 -0.000 0.000 0.282 54 T C 0.847 175.547 174.700 -0.000 0.000 0.993 54 T CA -0.478 61.622 62.100 -0.000 0.000 0.994 54 T CB 1.209 70.077 68.868 -0.000 0.000 1.025 54 T HN 0.880 9.120 8.240 -0.000 0.000 0.529 55 R N 0.102 120.602 120.500 -0.000 0.000 2.096 55 R HA -0.076 4.264 4.340 -0.000 0.000 0.235 55 R C 2.891 179.191 176.300 -0.000 0.000 1.127 55 R CA 1.370 57.470 56.100 -0.000 0.000 0.968 55 R CB -0.745 29.555 30.300 -0.000 0.000 0.861 55 R HN 0.748 9.018 8.270 -0.000 0.000 0.440 56 S N 0.715 116.415 115.700 -0.000 0.000 2.374 56 S HA -0.157 4.313 4.470 -0.000 0.000 0.227 56 S C 1.724 176.324 174.600 -0.000 0.000 1.037 56 S CA 1.338 59.538 58.200 -0.000 0.000 1.024 56 S CB -0.151 63.049 63.200 -0.000 0.000 0.861 56 S HN 0.458 8.768 8.310 -0.000 0.000 0.456 57 A N 1.019 123.839 122.820 -0.000 0.000 2.236 57 A HA 0.448 4.768 4.320 -0.000 0.000 0.214 57 A C 0.991 178.575 177.584 -0.000 0.000 1.287 57 A CA 0.425 52.462 52.037 -0.000 0.000 0.909 57 A CB -2.114 16.886 19.000 -0.000 0.000 0.839 57 A HN 0.943 9.093 8.150 -0.000 0.000 0.486 58 F N 0.000 119.950 119.950 -0.000 0.000 2.286 58 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 58 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 58 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 58 F HN 0.000 8.300 8.300 -0.000 0.000 0.574