============================================================================= 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 -9.560 -1.156 4.005 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bfzA15 SER 5 H -0.18 0.14 0.04 -0.55 8.46 7.92 1bfzA15 SER 5 HA -0.97 -0.07 0.13 -0.75 4.49 2.82 1bfzA15 SER 5 HB2 -0.09 -0.02 0.08 -0.04 3.95 3.89 1bfzA15 SER 5 HB3 -0.16 -0.02 0.06 -0.04 3.93 3.77 1bfzA15 TYR 4 H -0.59 0.08 0.05 -0.55 8.29 7.28 1bfzA15 TYR 4 HA 0.00 0.01 0.29 -0.75 4.56 4.10 1bfzA15 TYR 4 HB2 0.00 0.19 -0.22 -0.04 3.06 2.99 1bfzA15 TYR 4 HB3 0.00 -0.08 0.09 -0.04 2.98 2.94 1bfzA15 TYR 4 HD2 0.00 0.07 -0.11 -0.04 7.15 7.06 1bfzA15 TYR 4 HE2 0.00 0.02 -0.03 -0.04 6.85 6.80 1bfzA15 VAL 3 H 0.15 0.10 0.12 -0.55 8.24 8.06 1bfzA15 VAL 3 HA 0.04 0.11 0.55 -0.75 4.13 4.08 1bfzA15 VAL 3 HB 0.05 -0.02 0.16 -0.04 2.12 2.26 1bfzA15 VAL 3 HG13 0.02 0.00 -0.15 -0.04 0.97 0.81 1bfzA15 VAL 3 HG23 0.04 0.01 0.03 -0.04 0.95 0.99 1bfzA15 LYS 2 H 0.03 0.24 0.14 -0.55 8.42 8.27 1bfzA15 LYS 2 HA 0.04 0.10 0.42 -0.75 4.32 4.12 1bfzA15 LYS 2 HB2 0.01 -0.02 0.21 -0.04 1.87 2.03 1bfzA15 LYS 2 HB3 0.02 0.00 0.12 -0.04 1.79 1.88 1bfzA15 LYS 2 HG2 0.01 0.05 0.07 -0.04 1.46 1.55 1bfzA15 LYS 2 HG3 0.01 -0.03 0.04 -0.04 1.46 1.43 1bfzA15 LYS 2 HD2 0.03 -0.05 -0.03 -0.04 1.69 1.60 1bfzA15 LYS 2 HD3 0.04 0.07 -0.22 -0.04 1.68 1.54 1bfzA15 LYS 2 HE2 0.00 -0.08 -0.01 -0.04 2.99 2.87 1bfzA15 LYS 2 HE3 0.02 0.02 0.00 -0.04 2.99 2.98 1bfzA15 ALA 1 H 0.03 0.48 -0.02 -0.55 8.40 8.34 1bfzA15 ALA 1 HA 0.01 0.14 0.37 -0.75 4.34 4.10 1bfzA15 ALA 1 HB3 0.01 0.02 -0.11 -0.04 1.41 1.29