============================================================================= 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 17.493 6.578 -3.152 -99.200 -91.000 HIS 9 0.900 20.312 16.258 -1.616 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b5pA16 VAL 1 HA -0.02 -0.03 0.20 -0.75 4.13 3.53 2b5pA16 VAL 1 HB -0.02 -0.04 0.06 -0.04 2.12 2.08 2b5pA16 VAL 1 HG13 -0.02 0.01 -0.09 -0.04 0.97 0.83 2b5pA16 VAL 1 HG23 -0.01 -0.00 0.03 -0.04 0.95 0.92 2b5pA16 CYS 2 H -0.04 0.22 0.01 -0.55 8.50 8.14 2b5pA16 CYS 2 HA -0.09 0.08 0.48 -0.75 4.58 4.30 2b5pA16 CYS 2 HB2 -0.04 0.07 -0.20 -0.04 2.97 2.76 2b5pA16 CYS 2 HB3 -0.04 0.03 0.09 -0.04 2.97 3.01 2b5pA16 CYS 3 H -0.17 0.21 0.11 -0.55 8.50 8.10 2b5pA16 CYS 3 HA -0.13 0.13 0.42 -0.75 4.58 4.25 2b5pA16 CYS 3 HB2 -0.33 0.00 0.07 -0.04 2.97 2.67 2b5pA16 CYS 3 HB3 -0.21 0.06 0.06 -0.04 2.97 2.84 2b5pA16 GLY 4 H -0.29 0.12 -0.06 -0.55 8.43 7.66 2b5pA16 GLY 4 HA2 -0.11 0.05 0.32 -0.51 4.01 3.76 2b5pA16 GLY 4 HA3 -0.09 0.17 0.73 -0.51 4.01 4.31 2b5pA16 TYR 5 H -0.38 0.14 -0.10 -0.55 8.29 7.40 2b5pA16 TYR 5 HA -0.03 0.11 0.62 -0.75 4.56 4.50 2b5pA16 TYR 5 HB2 -0.02 0.02 0.04 -0.04 3.06 3.06 2b5pA16 TYR 5 HB3 -0.02 0.07 0.09 -0.04 2.98 3.08 2b5pA16 TYR 5 HD2 -0.03 -0.01 -0.09 -0.04 7.15 6.99 2b5pA16 TYR 5 HE2 -0.02 0.05 -0.01 -0.04 6.85 6.82 2b5pA16 LYS 6 H 0.07 0.18 0.12 -0.55 8.42 8.23 2b5pA16 LYS 6 HA -0.28 0.19 0.12 -0.75 4.32 3.59 2b5pA16 LYS 6 HB2 0.06 -0.01 0.16 -0.04 1.87 2.03 2b5pA16 LYS 6 HB3 0.10 0.03 0.12 -0.04 1.79 2.00 2b5pA16 LYS 6 HG2 0.00 -0.01 0.06 -0.04 1.46 1.48 2b5pA16 LYS 6 HG3 0.05 -0.01 0.03 -0.04 1.46 1.50 2b5pA16 LYS 6 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.63 2b5pA16 LYS 6 HD3 -0.14 0.00 -0.09 -0.04 1.68 1.41 2b5pA16 LYS 6 HE2 -0.15 -0.07 -0.35 -0.04 2.99 2.38 2b5pA16 LYS 6 HE3 -0.05 0.02 0.01 -0.04 2.99 2.92 2b5pA16 LEU 7 H 0.02 0.32 -0.29 -0.55 8.37 7.87 2b5pA16 LEU 7 HA 0.06 0.16 0.36 -0.75 4.35 4.18 2b5pA16 LEU 7 HB2 0.15 -0.01 0.04 -0.04 1.64 1.78 2b5pA16 LEU 7 HB3 0.06 0.01 0.01 -0.04 1.64 1.68 2b5pA16 LEU 7 HG 0.09 0.06 0.09 -0.04 1.64 1.84 2b5pA16 LEU 7 HD13 0.16 -0.02 -0.10 -0.04 0.93 0.93 2b5pA16 LEU 7 HD23 0.08 0.00 0.01 -0.04 0.89 0.94 2b5pA16 CYS 8 H -0.28 0.43 0.23 -0.55 8.50 8.33 2b5pA16 CYS 8 HA -0.15 0.09 0.56 -0.75 4.58 4.33 2b5pA16 CYS 8 HB2 -0.31 -0.01 0.17 -0.04 2.97 2.78 2b5pA16 CYS 8 HB3 -0.19 0.02 0.13 -0.04 2.97 2.90 2b5pA16 HIS 9 H -0.06 0.24 0.12 -0.55 8.41 8.17 2b5pA16 HIS 9 HA -0.02 0.20 0.59 -0.75 4.63 4.64 2b5pA16 HIS 9 HB2 -0.01 0.03 0.05 -0.04 3.26 3.30 2b5pA16 HIS 9 HB3 -0.01 -0.01 0.04 -0.04 3.20 3.18 2b5pA16 HIS 9 HD2 -0.01 -0.01 -0.07 -0.04 6.97 6.84 2b5pA16 HIS 9 HE1 0.01 0.16 -0.12 -0.04 7.75 7.76 2b5pA16 CYS 11 H 0.00 0.09 -0.04 -0.55 8.50 7.99 2b5pA16 CYS 11 HA -0.03 -0.05 -0.17 -0.75 4.58 3.58 2b5pA16 CYS 11 HB2 -0.03 0.11 -0.40 -0.04 2.97 2.61 2b5pA16 CYS 11 HB3 -0.01 -0.01 0.08 -0.04 2.97 2.99