============================================================================= 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 -8.558 -2.038 4.656 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bfzA27 SER 5 H -0.73 0.13 0.03 -0.55 8.46 7.34 1bfzA27 SER 5 HA -0.25 -0.02 0.13 -0.75 4.49 3.59 1bfzA27 SER 5 HB2 -0.46 -0.01 0.10 -0.04 3.95 3.54 1bfzA27 SER 5 HB3 -0.21 -0.01 0.11 -0.04 3.93 3.77 1bfzA27 TYR 4 H -0.17 0.18 0.09 -0.55 8.29 7.83 1bfzA27 TYR 4 HA 0.00 0.18 0.83 -0.75 4.56 4.82 1bfzA27 TYR 4 HB2 0.00 -0.00 -0.09 -0.04 3.06 2.93 1bfzA27 TYR 4 HB3 0.00 0.03 -0.01 -0.04 2.98 2.96 1bfzA27 TYR 4 HD2 0.00 0.04 -0.08 -0.04 7.15 7.06 1bfzA27 TYR 4 HE2 0.00 0.01 -0.04 -0.04 6.85 6.78 1bfzA27 VAL 3 H 0.13 0.15 0.15 -0.55 8.24 8.12 1bfzA27 VAL 3 HA 0.05 0.13 0.70 -0.75 4.13 4.25 1bfzA27 VAL 3 HB 0.04 0.04 0.10 -0.04 2.12 2.26 1bfzA27 VAL 3 HG13 0.04 -0.02 0.06 -0.04 0.97 1.01 1bfzA27 VAL 3 HG23 0.02 0.00 -0.07 -0.04 0.95 0.86 1bfzA27 LYS 2 H 0.03 0.19 0.11 -0.55 8.42 8.21 1bfzA27 LYS 2 HA 0.04 0.12 0.36 -0.75 4.32 4.08 1bfzA27 LYS 2 HB2 0.02 0.02 0.14 -0.04 1.87 2.01 1bfzA27 LYS 2 HB3 0.03 0.04 0.07 -0.04 1.79 1.89 1bfzA27 LYS 2 HG2 0.01 0.02 0.12 -0.04 1.46 1.57 1bfzA27 LYS 2 HG3 0.02 0.02 0.07 -0.04 1.46 1.53 1bfzA27 LYS 2 HD2 0.02 -0.06 0.04 -0.04 1.69 1.65 1bfzA27 LYS 2 HD3 0.01 0.02 0.03 -0.04 1.68 1.70 1bfzA27 LYS 2 HE2 0.01 0.00 0.05 -0.04 2.99 3.01 1bfzA27 LYS 2 HE3 0.01 0.02 0.05 -0.04 2.99 3.03 1bfzA27 ALA 1 H 0.02 0.44 -0.37 -0.55 8.40 7.94 1bfzA27 ALA 1 HA 0.01 0.14 0.36 -0.75 4.34 4.10 1bfzA27 ALA 1 HB3 0.01 0.03 -0.10 -0.04 1.41 1.30