============================================================================= 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 -8.282 -2.428 4.567 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bfzA2 SER 5 H -0.69 0.13 0.03 -0.55 8.46 7.38 1bfzA2 SER 5 HA -0.26 -0.02 0.13 -0.75 4.49 3.59 1bfzA2 SER 5 HB2 -0.46 -0.01 0.10 -0.04 3.95 3.54 1bfzA2 SER 5 HB3 -0.21 -0.01 0.10 -0.04 3.93 3.77 1bfzA2 TYR 4 H -0.17 0.17 0.08 -0.55 8.29 7.82 1bfzA2 TYR 4 HA 0.00 0.18 0.81 -0.75 4.56 4.80 1bfzA2 TYR 4 HB2 0.00 -0.02 -0.14 -0.04 3.06 2.87 1bfzA2 TYR 4 HB3 0.00 0.05 -0.04 -0.04 2.98 2.95 1bfzA2 TYR 4 HD2 0.00 0.03 -0.09 -0.04 7.15 7.05 1bfzA2 TYR 4 HE2 0.00 0.01 -0.05 -0.04 6.85 6.77 1bfzA2 VAL 3 H 0.13 0.17 0.14 -0.55 8.24 8.13 1bfzA2 VAL 3 HA 0.05 0.10 0.72 -0.75 4.13 4.25 1bfzA2 VAL 3 HB 0.03 0.02 -0.00 -0.04 2.12 2.12 1bfzA2 VAL 3 HG13 0.03 0.01 0.02 -0.04 0.97 0.99 1bfzA2 VAL 3 HG23 0.04 0.02 0.10 -0.04 0.95 1.07 1bfzA2 LYS 2 H 0.04 0.20 0.09 -0.55 8.42 8.20 1bfzA2 LYS 2 HA 0.04 0.12 0.40 -0.75 4.32 4.13 1bfzA2 LYS 2 HB2 0.02 -0.01 0.20 -0.04 1.87 2.04 1bfzA2 LYS 2 HB3 0.03 0.01 0.12 -0.04 1.79 1.90 1bfzA2 LYS 2 HG2 0.04 0.04 0.08 -0.04 1.46 1.57 1bfzA2 LYS 2 HG3 0.03 -0.01 0.04 -0.04 1.46 1.48 1bfzA2 LYS 2 HD2 0.07 0.00 -0.08 -0.04 1.69 1.64 1bfzA2 LYS 2 HD3 0.11 -0.02 -0.38 -0.04 1.68 1.35 1bfzA2 LYS 2 HE2 0.06 -0.01 -0.01 -0.04 2.99 2.99 1bfzA2 LYS 2 HE3 0.16 -0.04 -0.04 -0.04 2.99 3.03 1bfzA2 ALA 1 H 0.02 0.61 -0.22 -0.55 8.40 8.26 1bfzA2 ALA 1 HA 0.01 0.14 0.37 -0.75 4.34 4.11 1bfzA2 ALA 1 HB3 0.01 0.03 -0.12 -0.04 1.41 1.28