============================================================================= 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. HIS 3 0.900 0.419 14.771 -36.712 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3f9zG1 LYS 16 HA 0.00 -0.12 0.23 -0.75 4.32 3.68 3f9zG1 ARG 17 H -0.01 0.02 0.09 -0.55 8.46 8.01 3f9zG1 ARG 17 HA -0.05 0.03 0.50 -0.75 4.34 4.07 3f9zG1 ARG 17 HB2 -0.03 -0.06 0.08 -0.04 1.90 1.85 3f9zG1 ARG 17 HB3 -0.10 0.13 0.10 -0.04 1.80 1.90 3f9zG1 ARG 17 HG2 -0.05 0.02 0.05 -0.04 1.67 1.64 3f9zG1 ARG 17 HG3 -0.03 -0.03 0.08 -0.04 1.67 1.65 3f9zG1 ARG 17 HD2 -0.03 -0.02 0.02 -0.04 3.22 3.15 3f9zG1 ARG 17 HD3 -0.03 -0.02 0.03 -0.04 3.22 3.15 3f9zG1 HIS 18 H -0.23 0.09 0.20 -0.55 8.41 7.93 3f9zG1 HIS 18 HA 0.00 0.16 0.72 -0.75 4.63 4.75 3f9zG1 HIS 18 HB2 0.00 -0.05 0.18 -0.04 3.26 3.35 3f9zG1 HIS 18 HB3 0.00 0.05 0.09 -0.04 3.20 3.30 3f9zG1 HIS 18 HD2 0.00 0.03 0.04 -0.04 6.97 7.00 3f9zG1 HIS 18 HE1 0.00 -0.04 -0.09 -0.04 7.75 7.58 3f9zG1 ARG 19 H 0.17 0.11 0.12 -0.55 8.46 8.31 3f9zG1 ARG 19 HA 0.00 0.18 0.78 -0.75 4.34 4.55 3f9zG1 LYS 20 H 0.04 0.31 0.21 -0.55 8.42 8.43 3f9zG1 LYS 20 HA 0.06 0.16 0.33 -0.75 4.32 4.11 3f9zG1 LYS 20 HB2 0.03 -0.03 -0.07 -0.04 1.87 1.76 3f9zG1 LYS 20 HB3 0.04 0.01 0.05 -0.04 1.79 1.84 3f9zG1 LYS 20 HG2 0.11 0.11 -0.03 -0.04 1.46 1.62 3f9zG1 LYS 20 HG3 0.06 -0.04 -0.11 -0.04 1.46 1.33 3f9zG1 LYS 20 HD2 0.03 -0.03 -0.04 -0.04 1.69 1.61 3f9zG1 LYS 20 HD3 0.04 0.01 -0.01 -0.04 1.68 1.68 3f9zG1 LYS 20 HE2 0.04 -0.00 -0.04 -0.04 2.99 2.94 3f9zG1 LYS 20 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.94 3f9zG1 VAL 21 H 0.02 0.31 0.08 -0.55 8.24 8.11 3f9zG1 VAL 21 HA 0.01 0.16 0.88 -0.75 4.13 4.43 3f9zG1 VAL 21 HB 0.01 -0.02 0.01 -0.04 2.12 2.09 3f9zG1 VAL 21 HG13 0.01 0.01 -0.06 -0.04 0.97 0.89 3f9zG1 VAL 21 HG23 0.02 -0.00 -0.23 -0.04 0.95 0.69 3f9zG1 LEU 22 H 0.01 0.19 0.03 -0.55 8.37 8.05 3f9zG1 LEU 22 HA 0.01 0.21 0.60 -0.75 4.35 4.41 3f9zG1 LEU 22 HB2 0.01 0.01 0.03 -0.04 1.64 1.64 3f9zG1 LEU 22 HB3 0.01 0.02 0.09 -0.04 1.64 1.71 3f9zG1 LEU 22 HG 0.00 0.01 0.04 -0.04 1.64 1.66 3f9zG1 LEU 22 HD13 0.00 0.01 0.03 -0.04 0.93 0.93 3f9zG1 LEU 22 HD23 0.00 0.00 0.01 -0.04 0.89 0.87