============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 2 0.840 6.216 22.548 18.618 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b58B1 LYS 1 HA -0.16 -0.09 0.20 -0.75 4.32 3.52 1b58B1 LYS 1 HB2 0.00 0.03 -0.04 -0.04 1.87 1.82 1b58B1 LYS 1 HB3 -0.03 -0.03 0.03 -0.04 1.79 1.73 1b58B1 LYS 1 HG2 -0.03 -0.03 -0.00 -0.04 1.46 1.36 1b58B1 LYS 1 HG3 -0.02 0.02 -0.20 -0.04 1.46 1.22 1b58B1 LYS 1 HD2 -0.00 -0.01 -0.04 -0.04 1.69 1.59 1b58B1 LYS 1 HD3 0.00 0.02 -0.05 -0.04 1.68 1.62 1b58B1 LYS 1 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.93 1b58B1 LYS 1 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 1b58B1 TYR 2 H 0.00 0.06 0.08 -0.55 8.29 7.88 1b58B1 TYR 2 HA 0.00 0.06 0.44 -0.75 4.56 4.31 1b58B1 TYR 2 HB2 0.00 0.01 0.07 -0.04 3.06 3.10 1b58B1 TYR 2 HB3 0.00 -0.03 -0.03 -0.04 2.98 2.88 1b58B1 TYR 2 HD2 0.00 -0.01 0.04 -0.04 7.15 7.14 1b58B1 TYR 2 HE2 0.00 0.00 0.00 -0.04 6.85 6.81 1b58B1 LYS 3 H 0.11 0.09 0.10 -0.55 8.42 8.16 1b58B1 LYS 3 HA 0.05 0.29 0.85 -0.75 4.32 4.76 1b58B1 LYS 3 HB2 0.02 0.10 -0.11 -0.04 1.87 1.85 1b58B1 LYS 3 HB3 0.03 -0.02 0.07 -0.04 1.79 1.83 1b58B1 LYS 3 HG2 0.02 -0.03 0.05 -0.04 1.46 1.47 1b58B1 LYS 3 HG3 0.02 0.05 0.02 -0.04 1.46 1.51 1b58B1 LYS 3 HD2 0.01 0.02 -0.01 -0.04 1.69 1.67 1b58B1 LYS 3 HD3 0.01 -0.02 0.01 -0.04 1.68 1.65 1b58B1 LYS 3 HE2 0.01 -0.01 0.01 -0.04 2.99 2.95 1b58B1 LYS 3 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96