============================================================================= 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 -8.707 -3.085 3.882 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bfzA12 SER 5 H -0.07 0.13 0.05 -0.55 8.46 8.02 1bfzA12 SER 5 HA -0.21 -0.03 0.17 -0.75 4.49 3.66 1bfzA12 SER 5 HB2 -0.60 -0.00 0.04 -0.04 3.95 3.35 1bfzA12 SER 5 HB3 -0.20 0.01 0.06 -0.04 3.93 3.77 1bfzA12 TYR 4 H -0.20 0.08 0.07 -0.55 8.29 7.69 1bfzA12 TYR 4 HA 0.00 0.11 0.49 -0.75 4.56 4.41 1bfzA12 TYR 4 HB2 0.00 -0.01 -0.04 -0.04 3.06 2.97 1bfzA12 TYR 4 HB3 0.00 0.03 -0.02 -0.04 2.98 2.96 1bfzA12 TYR 4 HD2 0.00 0.01 0.00 -0.04 7.15 7.12 1bfzA12 TYR 4 HE2 0.00 0.02 -0.02 -0.04 6.85 6.81 1bfzA12 VAL 3 H 0.13 0.15 0.11 -0.55 8.24 8.08 1bfzA12 VAL 3 HA 0.05 0.14 0.52 -0.75 4.13 4.08 1bfzA12 VAL 3 HB 0.05 0.00 0.22 -0.04 2.12 2.34 1bfzA12 VAL 3 HG13 0.02 -0.00 -0.05 -0.04 0.97 0.90 1bfzA12 VAL 3 HG23 0.03 0.01 0.03 -0.04 0.95 0.99 1bfzA12 LYS 2 H 0.06 0.40 0.07 -0.55 8.42 8.39 1bfzA12 LYS 2 HA 0.03 0.09 0.38 -0.75 4.32 4.07 1bfzA12 LYS 2 HB2 0.03 0.01 0.18 -0.04 1.87 2.05 1bfzA12 LYS 2 HB3 0.03 -0.00 0.12 -0.04 1.79 1.89 1bfzA12 LYS 2 HG2 0.06 -0.01 -0.03 -0.04 1.46 1.43 1bfzA12 LYS 2 HG3 0.11 -0.02 -0.18 -0.04 1.46 1.33 1bfzA12 LYS 2 HD2 0.05 0.07 0.06 -0.04 1.69 1.83 1bfzA12 LYS 2 HD3 0.04 -0.02 0.03 -0.04 1.68 1.70 1bfzA12 LYS 2 HE2 0.06 0.00 0.02 -0.04 2.99 3.03 1bfzA12 LYS 2 HE3 0.09 -0.01 0.01 -0.04 2.99 3.04 1bfzA12 ALA 1 H 0.02 0.60 -0.13 -0.55 8.40 8.35 1bfzA12 ALA 1 HA 0.01 0.14 0.40 -0.75 4.34 4.13 1bfzA12 ALA 1 HB3 0.01 0.03 -0.14 -0.04 1.41 1.27