============================================================================= 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 -8.297 -4.067 3.154 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bfzA17 SER 5 H -0.11 0.13 0.04 -0.55 8.46 7.98 1bfzA17 SER 5 HA -0.26 -0.02 0.21 -0.75 4.49 3.67 1bfzA17 SER 5 HB2 -0.30 0.00 0.05 -0.04 3.95 3.66 1bfzA17 SER 5 HB3 -0.69 -0.05 0.01 -0.04 3.93 3.16 1bfzA17 TYR 4 H -0.13 0.18 0.11 -0.55 8.29 7.90 1bfzA17 TYR 4 HA 0.00 0.19 0.81 -0.75 4.56 4.81 1bfzA17 TYR 4 HB2 0.00 -0.02 -0.06 -0.04 3.06 2.94 1bfzA17 TYR 4 HB3 0.00 0.00 -0.02 -0.04 2.98 2.92 1bfzA17 TYR 4 HD2 0.00 0.02 -0.04 -0.04 7.15 7.09 1bfzA17 TYR 4 HE2 0.00 0.02 -0.05 -0.04 6.85 6.78 1bfzA17 VAL 3 H 0.13 0.19 0.07 -0.55 8.24 8.08 1bfzA17 VAL 3 HA 0.05 0.17 0.61 -0.75 4.13 4.19 1bfzA17 VAL 3 HB 0.04 0.01 0.22 -0.04 2.12 2.35 1bfzA17 VAL 3 HG13 0.02 -0.01 0.04 -0.04 0.97 0.98 1bfzA17 VAL 3 HG23 0.04 0.02 0.02 -0.04 0.95 0.98 1bfzA17 LYS 2 H 0.07 0.53 -0.16 -0.55 8.42 8.31 1bfzA17 LYS 2 HA 0.04 0.12 0.47 -0.75 4.32 4.19 1bfzA17 LYS 2 HB2 0.04 0.03 0.13 -0.04 1.87 2.03 1bfzA17 LYS 2 HB3 0.08 -0.03 -0.03 -0.04 1.79 1.77 1bfzA17 LYS 2 HG2 0.08 -0.01 0.05 -0.04 1.46 1.53 1bfzA17 LYS 2 HG3 0.10 0.08 0.05 -0.04 1.46 1.65 1bfzA17 LYS 2 HD2 0.04 -0.01 -0.02 -0.04 1.69 1.66 1bfzA17 LYS 2 HD3 0.03 -0.00 0.07 -0.04 1.68 1.74 1bfzA17 LYS 2 HE2 0.03 0.05 0.06 -0.04 2.99 3.09 1bfzA17 LYS 2 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 1bfzA17 ALA 1 H 0.02 0.36 -0.43 -0.55 8.40 7.81 1bfzA17 ALA 1 HA 0.01 0.14 0.35 -0.75 4.34 4.09 1bfzA17 ALA 1 HB3 0.01 0.03 -0.09 -0.04 1.41 1.32