============================================================================= 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 -8.519 -3.027 4.181 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bfzA8 SER 5 H -0.10 0.13 0.03 -0.55 8.46 7.97 1bfzA8 SER 5 HA -0.22 -0.02 0.20 -0.75 4.49 3.70 1bfzA8 SER 5 HB2 -0.89 -0.05 -0.01 -0.04 3.95 2.96 1bfzA8 SER 5 HB3 -0.71 -0.01 -0.04 -0.04 3.93 3.13 1bfzA8 TYR 4 H -0.14 0.16 0.09 -0.55 8.29 7.85 1bfzA8 TYR 4 HA 0.00 0.18 0.78 -0.75 4.56 4.76 1bfzA8 TYR 4 HB2 0.00 -0.01 -0.06 -0.04 3.06 2.95 1bfzA8 TYR 4 HB3 0.00 0.01 -0.03 -0.04 2.98 2.92 1bfzA8 TYR 4 HD2 0.00 0.02 -0.04 -0.04 7.15 7.09 1bfzA8 TYR 4 HE2 0.00 0.02 -0.04 -0.04 6.85 6.78 1bfzA8 VAL 3 H 0.13 0.19 0.11 -0.55 8.24 8.12 1bfzA8 VAL 3 HA 0.05 0.18 0.84 -0.75 4.13 4.45 1bfzA8 VAL 3 HB 0.04 0.05 0.02 -0.04 2.12 2.19 1bfzA8 VAL 3 HG13 0.04 -0.00 0.11 -0.04 0.97 1.07 1bfzA8 VAL 3 HG23 0.02 -0.01 -0.09 -0.04 0.95 0.83 1bfzA8 LYS 2 H 0.05 0.25 0.01 -0.55 8.42 8.17 1bfzA8 LYS 2 HA 0.02 0.10 0.46 -0.75 4.32 4.15 1bfzA8 LYS 2 HB2 0.02 0.02 0.18 -0.04 1.87 2.05 1bfzA8 LYS 2 HB3 0.02 0.03 0.11 -0.04 1.79 1.90 1bfzA8 LYS 2 HG2 0.04 0.02 0.00 -0.04 1.46 1.47 1bfzA8 LYS 2 HG3 0.05 -0.01 -0.12 -0.04 1.46 1.34 1bfzA8 LYS 2 HD2 0.07 0.06 -0.06 -0.04 1.69 1.72 1bfzA8 LYS 2 HD3 0.04 0.01 0.04 -0.04 1.68 1.73 1bfzA8 LYS 2 HE2 0.07 -0.00 -0.00 -0.04 2.99 3.02 1bfzA8 LYS 2 HE3 0.16 -0.06 -0.06 -0.04 2.99 2.99 1bfzA8 ALA 1 H 0.02 0.44 -0.16 -0.55 8.40 8.15 1bfzA8 ALA 1 HA 0.01 0.14 0.36 -0.75 4.34 4.09 1bfzA8 ALA 1 HB3 0.01 0.03 -0.11 -0.04 1.41 1.30