============================================================================= 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 10.305 2.561 0.498 -99.200 -91.000 HIS 9 0.900 18.104 10.731 -1.073 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b5qA12 VAL 1 HA -0.17 0.00 0.08 -0.75 4.13 3.28 2b5qA12 VAL 1 HB -0.05 0.03 -0.07 -0.04 2.12 1.99 2b5qA12 VAL 1 HG13 -0.13 -0.03 -0.05 -0.04 0.97 0.72 2b5qA12 VAL 1 HG23 -0.04 -0.01 0.03 -0.04 0.95 0.88 2b5qA12 CYS 2 H -0.09 0.50 0.02 -0.55 8.50 8.38 2b5qA12 CYS 2 HA -0.04 0.11 0.75 -0.75 4.58 4.64 2b5qA12 CYS 2 HB2 -0.09 0.13 -0.41 -0.04 2.97 2.56 2b5qA12 CYS 2 HB3 -0.12 0.03 -0.52 -0.04 2.97 2.32 2b5qA12 CYS 3 H -0.10 0.44 -0.00 -0.55 8.50 8.29 2b5qA12 CYS 3 HA 0.04 0.13 0.82 -0.75 4.58 4.81 2b5qA12 CYS 3 HB2 0.05 0.05 0.09 -0.04 2.97 3.12 2b5qA12 CYS 3 HB3 0.00 -0.02 0.22 -0.04 2.97 3.13 2b5qA12 GLY 4 H 0.06 0.24 -0.03 -0.55 8.43 8.15 2b5qA12 GLY 4 HA2 0.08 0.02 0.37 -0.51 4.01 3.97 2b5qA12 GLY 4 HA3 0.12 0.07 0.62 -0.51 4.01 4.31 2b5qA12 TYR 5 H 0.14 0.30 -0.13 -0.55 8.29 8.04 2b5qA12 TYR 5 HA 0.00 0.21 0.46 -0.75 4.56 4.49 2b5qA12 TYR 5 HB2 0.01 0.07 0.01 -0.04 3.06 3.11 2b5qA12 TYR 5 HB3 0.01 -0.06 0.16 -0.04 2.98 3.06 2b5qA12 TYR 5 HD2 0.00 0.01 0.05 -0.04 7.15 7.18 2b5qA12 TYR 5 HE2 0.00 0.01 0.00 -0.04 6.85 6.82 2b5qA12 LYS 6 H -0.14 0.09 0.12 -0.55 8.42 7.93 2b5qA12 LYS 6 HA -0.25 0.23 0.51 -0.75 4.32 4.05 2b5qA12 LYS 6 HB2 -0.30 -0.06 0.08 -0.04 1.87 1.55 2b5qA12 LYS 6 HB3 -0.22 0.06 0.01 -0.04 1.79 1.59 2b5qA12 LYS 6 HG2 -0.46 0.22 -0.07 -0.04 1.46 1.11 2b5qA12 LYS 6 HG3 -1.50 -0.09 -0.09 -0.04 1.46 -0.27 2b5qA12 LYS 6 HD2 -0.28 -0.05 -0.01 -0.04 1.69 1.31 2b5qA12 LYS 6 HD3 -0.20 0.02 -0.01 -0.04 1.68 1.45 2b5qA12 LYS 6 HE2 -0.20 0.07 -0.02 -0.04 2.99 2.80 2b5qA12 LYS 6 HE3 -0.26 -0.03 -0.02 -0.04 2.99 2.63 2b5qA12 LEU 7 H -0.09 -0.02 0.06 -0.55 8.37 7.77 2b5qA12 LEU 7 HA -0.15 0.07 0.53 -0.75 4.35 4.05 2b5qA12 LEU 7 HB2 -0.28 -0.01 0.05 -0.04 1.64 1.36 2b5qA12 LEU 7 HB3 -0.35 0.10 -0.10 -0.04 1.64 1.25 2b5qA12 LEU 7 HG -0.04 0.04 0.04 -0.04 1.64 1.63 2b5qA12 LEU 7 HD13 0.03 -0.02 0.04 -0.04 0.93 0.94 2b5qA12 LEU 7 HD23 0.09 0.01 -0.01 -0.04 0.89 0.95 2b5qA12 CYS 8 H -0.17 0.14 0.17 -0.55 8.50 8.10 2b5qA12 CYS 8 HA -0.17 0.05 0.76 -0.75 4.58 4.47 2b5qA12 CYS 8 HB2 -0.07 -0.01 0.15 -0.04 2.97 3.00 2b5qA12 CYS 8 HB3 -0.05 0.01 0.01 -0.04 2.97 2.89 2b5qA12 HIS 9 H -0.09 0.27 0.09 -0.55 8.41 8.14 2b5qA12 HIS 9 HA -0.00 0.14 0.27 -0.75 4.63 4.28 2b5qA12 HIS 9 HB2 0.00 -0.00 0.05 -0.04 3.26 3.27 2b5qA12 HIS 9 HB3 0.00 0.11 0.07 -0.04 3.20 3.34 2b5qA12 HIS 9 HD2 0.01 0.01 -0.12 -0.04 6.97 6.83 2b5qA12 HIS 9 HE1 0.02 0.15 -0.00 -0.04 7.75 7.87 2b5qA12 CYS 11 H 0.07 0.07 0.01 -0.55 8.50 8.10 2b5qA12 CYS 11 HA 0.03 -0.04 -0.07 -0.75 4.58 3.74 2b5qA12 CYS 11 HB2 0.06 0.02 0.21 -0.04 2.97 3.21 2b5qA12 CYS 11 HB3 0.05 -0.04 -0.02 -0.04 2.97 2.92