============================================================================= 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 11.344 2.147 0.533 -99.200 -91.000 HIS 9 0.900 18.042 10.423 -1.492 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b5qA5 VAL 1 HA -0.06 0.00 0.13 -0.75 4.13 3.45 2b5qA5 VAL 1 HB 0.02 -0.05 -0.39 -0.04 2.12 1.66 2b5qA5 VAL 1 HG13 0.05 -0.01 0.00 -0.04 0.97 0.97 2b5qA5 VAL 1 HG23 0.02 -0.01 -0.07 -0.04 0.95 0.85 2b5qA5 CYS 2 H -0.06 0.44 -0.02 -0.55 8.50 8.31 2b5qA5 CYS 2 HA -0.04 0.12 0.57 -0.75 4.58 4.48 2b5qA5 CYS 2 HB2 -0.08 0.04 -0.05 -0.04 2.97 2.84 2b5qA5 CYS 2 HB3 -0.11 -0.05 -0.43 -0.04 2.97 2.34 2b5qA5 CYS 3 H -0.09 0.35 -0.07 -0.55 8.50 8.14 2b5qA5 CYS 3 HA 0.04 0.15 0.52 -0.75 4.58 4.53 2b5qA5 CYS 3 HB2 0.03 0.16 0.15 -0.04 2.97 3.27 2b5qA5 CYS 3 HB3 -0.06 -0.17 0.26 -0.04 2.97 2.96 2b5qA5 GLY 4 H 0.06 0.25 -0.11 -0.55 8.43 8.08 2b5qA5 GLY 4 HA2 0.08 0.04 0.34 -0.51 4.01 3.96 2b5qA5 GLY 4 HA3 0.13 0.06 0.48 -0.51 4.01 4.17 2b5qA5 TYR 5 H 0.15 0.43 -0.10 -0.55 8.29 8.23 2b5qA5 TYR 5 HA 0.01 0.24 0.64 -0.75 4.56 4.70 2b5qA5 TYR 5 HB2 0.02 0.09 -0.07 -0.04 3.06 3.06 2b5qA5 TYR 5 HB3 0.03 -0.03 0.16 -0.04 2.98 3.10 2b5qA5 TYR 5 HD2 0.01 0.02 0.07 -0.04 7.15 7.22 2b5qA5 TYR 5 HE2 0.01 0.02 0.01 -0.04 6.85 6.84 2b5qA5 LYS 6 H -0.15 0.13 0.14 -0.55 8.42 7.99 2b5qA5 LYS 6 HA -0.21 0.18 0.64 -0.75 4.32 4.18 2b5qA5 LYS 6 HB2 -0.23 -0.02 0.11 -0.04 1.87 1.68 2b5qA5 LYS 6 HB3 -0.18 0.04 0.06 -0.04 1.79 1.66 2b5qA5 LYS 6 HG2 -0.37 0.08 -0.03 -0.04 1.46 1.10 2b5qA5 LYS 6 HG3 -1.17 -0.05 -0.11 -0.04 1.46 0.09 2b5qA5 LYS 6 HD2 -0.32 -0.02 0.01 -0.04 1.69 1.32 2b5qA5 LYS 6 HD3 -0.19 0.01 0.00 -0.04 1.68 1.46 2b5qA5 LYS 6 HE2 -0.21 0.03 -0.02 -0.04 2.99 2.75 2b5qA5 LYS 6 HE3 -0.46 0.00 -0.02 -0.04 2.99 2.47 2b5qA5 LEU 7 H -0.03 0.02 0.06 -0.55 8.37 7.88 2b5qA5 LEU 7 HA -0.12 0.10 0.52 -0.75 4.35 4.10 2b5qA5 LEU 7 HB2 -0.05 0.01 0.14 -0.04 1.64 1.70 2b5qA5 LEU 7 HB3 -0.25 0.04 -0.04 -0.04 1.64 1.34 2b5qA5 LEU 7 HG 0.01 0.05 0.01 -0.04 1.64 1.66 2b5qA5 LEU 7 HD13 0.09 -0.02 0.03 -0.04 0.93 0.99 2b5qA5 LEU 7 HD23 0.16 0.01 -0.00 -0.04 0.89 1.02 2b5qA5 CYS 8 H -0.17 0.16 0.13 -0.55 8.50 8.07 2b5qA5 CYS 8 HA -0.18 0.11 0.61 -0.75 4.58 4.36 2b5qA5 CYS 8 HB2 -0.08 -0.02 0.21 -0.04 2.97 3.05 2b5qA5 CYS 8 HB3 -0.07 0.05 0.07 -0.04 2.97 2.97 2b5qA5 HIS 9 H -0.49 0.28 -0.00 -0.55 8.41 7.66 2b5qA5 HIS 9 HA 0.00 0.23 0.68 -0.75 4.63 4.79 2b5qA5 HIS 9 HB2 0.01 0.01 0.03 -0.04 3.26 3.27 2b5qA5 HIS 9 HB3 0.01 0.03 0.02 -0.04 3.20 3.22 2b5qA5 HIS 9 HD2 0.01 0.01 -0.13 -0.04 6.97 6.82 2b5qA5 HIS 9 HE1 0.03 0.14 0.06 -0.04 7.75 7.93 2b5qA5 CYS 11 H 0.05 0.11 -0.01 -0.55 8.50 8.10 2b5qA5 CYS 11 HA 0.04 -0.05 -0.05 -0.75 4.58 3.77 2b5qA5 CYS 11 HB2 0.05 0.05 0.14 -0.04 2.97 3.18 2b5qA5 CYS 11 HB3 0.05 -0.04 -0.04 -0.04 2.97 2.90