============================================================================= 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 17.140 6.338 -2.524 -99.200 -91.000 HIS 9 0.900 20.528 15.832 -2.097 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b5pA2 VAL 1 HA -0.02 -0.01 0.20 -0.75 4.13 3.55 2b5pA2 VAL 1 HB -0.02 -0.07 0.07 -0.04 2.12 2.07 2b5pA2 VAL 1 HG13 -0.02 0.01 -0.08 -0.04 0.97 0.85 2b5pA2 VAL 1 HG23 -0.01 0.00 0.02 -0.04 0.95 0.93 2b5pA2 CYS 2 H -0.04 0.19 -0.01 -0.55 8.50 8.09 2b5pA2 CYS 2 HA -0.08 0.14 0.67 -0.75 4.58 4.55 2b5pA2 CYS 2 HB2 -0.04 0.05 -0.22 -0.04 2.97 2.73 2b5pA2 CYS 2 HB3 -0.04 0.01 0.09 -0.04 2.97 3.00 2b5pA2 CYS 3 H -0.17 0.22 0.01 -0.55 8.50 8.00 2b5pA2 CYS 3 HA -0.12 0.15 0.47 -0.75 4.58 4.33 2b5pA2 CYS 3 HB2 -0.24 0.01 0.14 -0.04 2.97 2.84 2b5pA2 CYS 3 HB3 -0.18 0.05 0.03 -0.04 2.97 2.83 2b5pA2 GLY 4 H -0.21 0.14 -0.18 -0.55 8.43 7.62 2b5pA2 GLY 4 HA2 -0.09 0.03 0.31 -0.51 4.01 3.76 2b5pA2 GLY 4 HA3 -0.05 0.12 0.49 -0.51 4.01 4.06 2b5pA2 TYR 5 H -0.21 0.29 -0.22 -0.55 8.29 7.60 2b5pA2 TYR 5 HA -0.05 0.10 0.63 -0.75 4.56 4.49 2b5pA2 TYR 5 HB2 -0.03 0.00 0.04 -0.04 3.06 3.03 2b5pA2 TYR 5 HB3 -0.02 0.06 0.10 -0.04 2.98 3.08 2b5pA2 TYR 5 HD2 -0.02 0.01 -0.07 -0.04 7.15 7.03 2b5pA2 TYR 5 HE2 -0.01 0.03 0.00 -0.04 6.85 6.84 2b5pA2 LYS 6 H 0.05 0.16 0.09 -0.55 8.42 8.17 2b5pA2 LYS 6 HA -0.38 0.20 0.06 -0.75 4.32 3.44 2b5pA2 LYS 6 HB2 0.01 -0.02 0.14 -0.04 1.87 1.96 2b5pA2 LYS 6 HB3 -0.06 0.02 0.11 -0.04 1.79 1.82 2b5pA2 LYS 6 HG2 -0.05 0.01 0.04 -0.04 1.46 1.42 2b5pA2 LYS 6 HG3 -0.00 -0.01 0.02 -0.04 1.46 1.43 2b5pA2 LYS 6 HD2 -0.08 -0.03 -0.03 -0.04 1.69 1.52 2b5pA2 LYS 6 HD3 -0.57 -0.01 -0.12 -0.04 1.68 0.93 2b5pA2 LYS 6 HE2 -0.19 -0.04 -0.39 -0.04 2.99 2.33 2b5pA2 LYS 6 HE3 -0.09 -0.00 -0.01 -0.04 2.99 2.85 2b5pA2 LEU 7 H -0.01 0.36 -0.31 -0.55 8.37 7.87 2b5pA2 LEU 7 HA 0.11 0.16 0.37 -0.75 4.35 4.24 2b5pA2 LEU 7 HB2 0.19 -0.02 0.05 -0.04 1.64 1.82 2b5pA2 LEU 7 HB3 0.08 0.01 -0.01 -0.04 1.64 1.69 2b5pA2 LEU 7 HG 0.10 0.04 0.09 -0.04 1.64 1.84 2b5pA2 LEU 7 HD13 0.13 -0.00 -0.16 -0.04 0.93 0.86 2b5pA2 LEU 7 HD23 0.09 -0.00 -0.01 -0.04 0.89 0.94 2b5pA2 CYS 8 H -0.26 0.33 0.16 -0.55 8.50 8.18 2b5pA2 CYS 8 HA -0.08 0.11 0.65 -0.75 4.58 4.51 2b5pA2 CYS 8 HB2 -0.31 -0.04 0.17 -0.04 2.97 2.75 2b5pA2 CYS 8 HB3 -0.16 0.09 0.14 -0.04 2.97 3.00 2b5pA2 HIS 9 H 0.06 0.29 0.04 -0.55 8.41 8.25 2b5pA2 HIS 9 HA -0.03 0.17 0.51 -0.75 4.63 4.53 2b5pA2 HIS 9 HB2 -0.01 0.04 0.05 -0.04 3.26 3.30 2b5pA2 HIS 9 HB3 -0.01 -0.01 0.04 -0.04 3.20 3.18 2b5pA2 HIS 9 HD2 -0.01 -0.02 -0.04 -0.04 6.97 6.86 2b5pA2 HIS 9 HE1 0.01 0.17 -0.07 -0.04 7.75 7.81 2b5pA2 CYS 11 H 0.00 0.07 -0.03 -0.55 8.50 7.99 2b5pA2 CYS 11 HA -0.02 -0.03 -0.09 -0.75 4.58 3.69 2b5pA2 CYS 11 HB2 -0.03 0.06 -0.41 -0.04 2.97 2.55 2b5pA2 CYS 11 HB3 -0.02 0.00 0.08 -0.04 2.97 3.00