============================================================================= 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 10.952 2.471 0.850 -99.200 -91.000 HIS 9 0.900 17.767 10.368 -1.795 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b5qA14 VAL 1 HA -0.19 -0.08 -0.01 -0.75 4.13 3.10 2b5qA14 VAL 1 HB -0.04 0.08 -0.18 -0.04 2.12 1.94 2b5qA14 VAL 1 HG13 -0.08 -0.05 -0.08 -0.04 0.97 0.72 2b5qA14 VAL 1 HG23 -0.02 -0.01 -0.07 -0.04 0.95 0.80 2b5qA14 CYS 2 H -0.07 0.52 0.03 -0.55 8.50 8.43 2b5qA14 CYS 2 HA -0.03 0.15 0.72 -0.75 4.58 4.66 2b5qA14 CYS 2 HB2 -0.07 0.07 -0.21 -0.04 2.97 2.72 2b5qA14 CYS 2 HB3 -0.08 -0.08 -0.54 -0.04 2.97 2.23 2b5qA14 CYS 3 H -0.03 0.35 -0.03 -0.55 8.50 8.24 2b5qA14 CYS 3 HA 0.06 0.14 0.60 -0.75 4.58 4.63 2b5qA14 CYS 3 HB2 0.11 0.05 0.15 -0.04 2.97 3.24 2b5qA14 CYS 3 HB3 0.24 0.03 0.24 -0.04 2.97 3.43 2b5qA14 GLY 4 H 0.08 0.17 0.03 -0.55 8.43 8.17 2b5qA14 GLY 4 HA2 0.09 0.03 0.37 -0.51 4.01 3.99 2b5qA14 GLY 4 HA3 0.16 0.01 0.45 -0.51 4.01 4.12 2b5qA14 TYR 5 H 0.18 0.30 0.22 -0.55 8.29 8.44 2b5qA14 TYR 5 HA 0.01 0.24 0.61 -0.75 4.56 4.67 2b5qA14 TYR 5 HB2 0.02 0.06 0.08 -0.04 3.06 3.17 2b5qA14 TYR 5 HB3 0.02 -0.04 0.22 -0.04 2.98 3.13 2b5qA14 TYR 5 HD2 0.00 0.00 0.08 -0.04 7.15 7.19 2b5qA14 TYR 5 HE2 -0.00 0.02 0.01 -0.04 6.85 6.84 2b5qA14 LYS 6 H -0.07 0.13 0.14 -0.55 8.42 8.06 2b5qA14 LYS 6 HA -0.20 0.15 0.58 -0.75 4.32 4.09 2b5qA14 LYS 6 HB2 -0.20 -0.03 0.08 -0.04 1.87 1.68 2b5qA14 LYS 6 HB3 -0.18 0.04 0.08 -0.04 1.79 1.69 2b5qA14 LYS 6 HG2 -0.40 0.20 -0.07 -0.04 1.46 1.14 2b5qA14 LYS 6 HG3 -1.30 -0.07 -0.10 -0.04 1.46 -0.05 2b5qA14 LYS 6 HD2 -0.24 -0.04 0.00 -0.04 1.69 1.36 2b5qA14 LYS 6 HD3 -0.18 0.01 -0.01 -0.04 1.68 1.46 2b5qA14 LYS 6 HE2 -0.22 0.10 -0.02 -0.04 2.99 2.80 2b5qA14 LYS 6 HE3 -0.39 -0.02 -0.02 -0.04 2.99 2.52 2b5qA14 LEU 7 H -0.08 0.05 0.03 -0.55 8.37 7.82 2b5qA14 LEU 7 HA -0.16 0.08 0.50 -0.75 4.35 4.01 2b5qA14 LEU 7 HB2 -0.67 0.04 0.17 -0.04 1.64 1.14 2b5qA14 LEU 7 HB3 -0.59 0.01 -0.02 -0.04 1.64 1.00 2b5qA14 LEU 7 HG -0.09 0.04 0.02 -0.04 1.64 1.58 2b5qA14 LEU 7 HD13 0.04 -0.02 0.07 -0.04 0.93 0.98 2b5qA14 LEU 7 HD23 -0.01 0.01 0.01 -0.04 0.89 0.86 2b5qA14 CYS 8 H -0.13 0.17 0.14 -0.55 8.50 8.14 2b5qA14 CYS 8 HA -0.06 0.15 0.65 -0.75 4.58 4.56 2b5qA14 CYS 8 HB2 -0.05 -0.01 0.19 -0.04 2.97 3.06 2b5qA14 CYS 8 HB3 -0.02 0.02 0.16 -0.04 2.97 3.08 2b5qA14 HIS 9 H -0.28 0.41 -0.40 -0.55 8.41 7.59 2b5qA14 HIS 9 HA 0.00 0.19 0.60 -0.75 4.63 4.67 2b5qA14 HIS 9 HB2 0.01 0.02 0.03 -0.04 3.26 3.29 2b5qA14 HIS 9 HB3 0.01 0.01 0.01 -0.04 3.20 3.19 2b5qA14 HIS 9 HD2 0.01 0.01 -0.02 -0.04 6.97 6.93 2b5qA14 HIS 9 HE1 0.03 0.10 -0.09 -0.04 7.75 7.75 2b5qA14 CYS 11 H 0.06 0.10 -0.04 -0.55 8.50 8.07 2b5qA14 CYS 11 HA -0.00 -0.05 -0.09 -0.75 4.58 3.69 2b5qA14 CYS 11 HB2 0.04 0.02 0.17 -0.04 2.97 3.16 2b5qA14 CYS 11 HB3 0.01 -0.04 -0.01 -0.04 2.97 2.89