============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 5 0.840 10.892 2.217 0.951 -99.200 -91.000 HIS 9 0.900 17.866 10.196 -1.432 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b5qA8 VAL 1 HA -0.17 -0.06 0.18 -0.75 4.13 3.32 2b5qA8 VAL 1 HB -0.04 0.16 -0.01 -0.04 2.12 2.19 2b5qA8 VAL 1 HG13 -0.11 -0.05 -0.02 -0.04 0.97 0.75 2b5qA8 VAL 1 HG23 -0.02 -0.03 -0.01 -0.04 0.95 0.86 2b5qA8 CYS 2 H -0.09 0.56 -0.03 -0.55 8.50 8.39 2b5qA8 CYS 2 HA -0.04 0.16 0.67 -0.75 4.58 4.61 2b5qA8 CYS 2 HB2 -0.09 0.10 -0.28 -0.04 2.97 2.66 2b5qA8 CYS 2 HB3 -0.12 -0.07 -0.58 -0.04 2.97 2.17 2b5qA8 CYS 3 H -0.09 0.30 -0.12 -0.55 8.50 8.04 2b5qA8 CYS 3 HA 0.04 0.11 0.60 -0.75 4.58 4.59 2b5qA8 CYS 3 HB2 0.04 0.07 0.05 -0.04 2.97 3.08 2b5qA8 CYS 3 HB3 0.06 -0.07 0.24 -0.04 2.97 3.15 2b5qA8 GLY 4 H 0.06 0.33 0.07 -0.55 8.43 8.34 2b5qA8 GLY 4 HA2 0.08 0.03 0.33 -0.51 4.01 3.94 2b5qA8 GLY 4 HA3 0.12 0.02 0.63 -0.51 4.01 4.27 2b5qA8 TYR 5 H 0.18 0.15 -0.02 -0.55 8.29 8.05 2b5qA8 TYR 5 HA 0.01 0.25 0.76 -0.75 4.56 4.83 2b5qA8 TYR 5 HB2 0.02 0.04 0.04 -0.04 3.06 3.12 2b5qA8 TYR 5 HB3 0.03 -0.07 0.18 -0.04 2.98 3.08 2b5qA8 TYR 5 HD2 0.01 0.00 0.04 -0.04 7.15 7.16 2b5qA8 TYR 5 HE2 0.00 0.01 -0.01 -0.04 6.85 6.82 2b5qA8 LYS 6 H -0.04 0.08 0.09 -0.55 8.42 8.00 2b5qA8 LYS 6 HA -0.23 0.20 0.61 -0.75 4.32 4.14 2b5qA8 LYS 6 HB2 -0.18 -0.05 0.06 -0.04 1.87 1.67 2b5qA8 LYS 6 HB3 -0.17 0.04 -0.04 -0.04 1.79 1.57 2b5qA8 LYS 6 HG2 -0.40 0.14 -0.06 -0.04 1.46 1.11 2b5qA8 LYS 6 HG3 -1.25 -0.05 -0.16 -0.04 1.46 -0.04 2b5qA8 LYS 6 HD2 -0.18 -0.04 -0.02 -0.04 1.69 1.42 2b5qA8 LYS 6 HD3 -0.15 0.00 -0.02 -0.04 1.68 1.47 2b5qA8 LYS 6 HE2 -0.19 0.06 -0.02 -0.04 2.99 2.80 2b5qA8 LYS 6 HE3 -0.31 -0.00 -0.03 -0.04 2.99 2.61 2b5qA8 LEU 7 H -0.07 0.01 0.05 -0.55 8.37 7.82 2b5qA8 LEU 7 HA -0.15 0.09 0.46 -0.75 4.35 3.99 2b5qA8 LEU 7 HB2 -0.22 -0.01 0.12 -0.04 1.64 1.49 2b5qA8 LEU 7 HB3 -0.42 0.04 -0.09 -0.04 1.64 1.13 2b5qA8 LEU 7 HG -0.04 0.05 0.00 -0.04 1.64 1.61 2b5qA8 LEU 7 HD13 0.03 -0.01 -0.01 -0.04 0.93 0.90 2b5qA8 LEU 7 HD23 0.12 0.01 -0.01 -0.04 0.89 0.98 2b5qA8 CYS 8 H -0.16 0.18 0.14 -0.55 8.50 8.11 2b5qA8 CYS 8 HA -0.15 0.05 0.68 -0.75 4.58 4.41 2b5qA8 CYS 8 HB2 -0.07 -0.02 0.22 -0.04 2.97 3.05 2b5qA8 CYS 8 HB3 -0.06 0.05 0.12 -0.04 2.97 3.05 2b5qA8 HIS 9 H -0.41 0.34 -0.01 -0.55 8.41 7.78 2b5qA8 HIS 9 HA 0.00 0.14 0.40 -0.75 4.63 4.42 2b5qA8 HIS 9 HB2 0.01 -0.01 0.01 -0.04 3.26 3.23 2b5qA8 HIS 9 HB3 0.01 0.02 0.07 -0.04 3.20 3.25 2b5qA8 HIS 9 HD2 0.01 0.01 -0.10 -0.04 6.97 6.85 2b5qA8 HIS 9 HE1 0.03 -0.00 0.09 -0.04 7.75 7.82 2b5qA8 CYS 11 H 0.05 0.11 -0.02 -0.55 8.50 8.09 2b5qA8 CYS 11 HA 0.03 -0.04 0.06 -0.75 4.58 3.88 2b5qA8 CYS 11 HB2 0.04 0.05 -0.09 -0.04 2.97 2.93 2b5qA8 CYS 11 HB3 0.04 -0.02 -0.05 -0.04 2.97 2.90