============================================================================= 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 -8.767 -3.368 3.687 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bfzA11 SER 5 H -0.02 0.14 0.02 -0.55 8.46 8.05 1bfzA11 SER 5 HA -0.09 -0.02 0.19 -0.75 4.49 3.82 1bfzA11 SER 5 HB2 -0.36 -0.05 0.03 -0.04 3.95 3.53 1bfzA11 SER 5 HB3 -0.28 -0.01 -0.04 -0.04 3.93 3.56 1bfzA11 TYR 4 H 0.02 0.16 0.09 -0.55 8.29 8.00 1bfzA11 TYR 4 HA 0.00 0.11 0.64 -0.75 4.56 4.55 1bfzA11 TYR 4 HB2 0.00 -0.01 -0.00 -0.04 3.06 3.01 1bfzA11 TYR 4 HB3 0.00 0.04 -0.04 -0.04 2.98 2.93 1bfzA11 TYR 4 HD2 0.00 0.01 0.03 -0.04 7.15 7.14 1bfzA11 TYR 4 HE2 0.00 0.01 -0.01 -0.04 6.85 6.81 1bfzA11 VAL 3 H 0.11 0.16 0.10 -0.55 8.24 8.06 1bfzA11 VAL 3 HA 0.04 0.12 0.45 -0.75 4.13 3.99 1bfzA11 VAL 3 HB 0.04 0.00 0.21 -0.04 2.12 2.34 1bfzA11 VAL 3 HG13 0.02 -0.00 -0.04 -0.04 0.97 0.91 1bfzA11 VAL 3 HG23 0.02 0.02 0.02 -0.04 0.95 0.97 1bfzA11 LYS 2 H 0.06 0.42 0.08 -0.55 8.42 8.42 1bfzA11 LYS 2 HA 0.03 0.10 0.40 -0.75 4.32 4.09 1bfzA11 LYS 2 HB2 0.03 0.01 0.18 -0.04 1.87 2.05 1bfzA11 LYS 2 HB3 0.02 -0.00 0.12 -0.04 1.79 1.88 1bfzA11 LYS 2 HG2 0.03 -0.01 -0.04 -0.04 1.46 1.39 1bfzA11 LYS 2 HG3 0.09 -0.04 -0.23 -0.04 1.46 1.24 1bfzA11 LYS 2 HD2 0.07 0.08 0.06 -0.04 1.69 1.85 1bfzA11 LYS 2 HD3 0.04 -0.01 0.03 -0.04 1.68 1.70 1bfzA11 LYS 2 HE2 0.21 -0.08 0.04 -0.04 2.99 3.12 1bfzA11 LYS 2 HE3 0.09 0.00 0.03 -0.04 2.99 3.07 1bfzA11 ALA 1 H 0.02 0.59 -0.16 -0.55 8.40 8.30 1bfzA11 ALA 1 HA 0.01 0.14 0.40 -0.75 4.34 4.13 1bfzA11 ALA 1 HB3 0.01 0.03 -0.14 -0.04 1.41 1.27