============================================================================= 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 0.802 14.891 -36.717 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3f9xG1 LYS 16 HA 0.00 -0.10 0.21 -0.75 4.32 3.68 3f9xG1 ARG 17 H -0.01 0.07 0.09 -0.55 8.46 8.06 3f9xG1 ARG 17 HA -0.06 0.10 0.80 -0.75 4.34 4.43 3f9xG1 ARG 17 HB2 -0.04 -0.06 0.11 -0.04 1.90 1.87 3f9xG1 ARG 17 HB3 -0.09 0.13 -0.03 -0.04 1.80 1.77 3f9xG1 ARG 17 HG2 -0.09 0.01 0.06 -0.04 1.67 1.61 3f9xG1 ARG 17 HG3 -0.04 -0.01 -0.02 -0.04 1.67 1.56 3f9xG1 ARG 17 HD2 -0.04 -0.02 0.01 -0.04 3.22 3.12 3f9xG1 ARG 17 HD3 -0.03 -0.02 0.01 -0.04 3.22 3.13 3f9xG1 HIS 18 H -0.26 0.10 0.14 -0.55 8.41 7.84 3f9xG1 HIS 18 HA 0.00 0.15 0.75 -0.75 4.63 4.78 3f9xG1 HIS 18 HB2 0.00 0.03 0.11 -0.04 3.26 3.36 3f9xG1 HIS 18 HB3 0.00 0.03 0.04 -0.04 3.20 3.23 3f9xG1 HIS 18 HD2 0.00 0.05 0.05 -0.04 6.97 7.03 3f9xG1 HIS 18 HE1 0.00 -0.02 -0.03 -0.04 7.75 7.67 3f9xG1 ARG 19 H 0.10 0.30 0.08 -0.55 8.46 8.38 3f9xG1 ARG 19 HA 0.04 0.15 0.26 -0.75 4.34 4.03 3f9xG1 ARG 19 HB2 0.00 0.01 0.10 -0.04 1.90 1.97 3f9xG1 ARG 19 HB3 -0.00 0.04 -0.19 -0.04 1.80 1.61 3f9xG1 ARG 19 HG2 0.02 0.01 -0.02 -0.04 1.67 1.64 3f9xG1 ARG 19 HG3 0.01 0.02 -0.04 -0.04 1.67 1.63 3f9xG1 ARG 19 HD2 0.01 0.01 -0.08 -0.04 3.22 3.12 3f9xG1 ARG 19 HD3 0.01 -0.00 -0.05 -0.04 3.22 3.14 3f9xG1 VAL 21 HA 0.01 -0.09 0.26 -0.75 4.13 3.55 3f9xG1 VAL 21 HB 0.01 -0.03 0.07 -0.04 2.12 2.14 3f9xG1 VAL 21 HG13 0.01 0.02 -0.14 -0.04 0.97 0.82 3f9xG1 VAL 21 HG23 0.01 0.00 -0.31 -0.04 0.95 0.61 3f9xG1 LEU 22 H 0.01 0.05 0.11 -0.55 8.37 7.99 3f9xG1 LEU 22 HA 0.01 0.01 0.57 -0.75 4.35 4.18 3f9xG1 LEU 22 HB2 0.01 -0.04 0.14 -0.04 1.64 1.70 3f9xG1 LEU 22 HB3 0.00 -0.01 0.13 -0.04 1.64 1.72 3f9xG1 LEU 22 HG 0.00 0.27 -0.15 -0.04 1.64 1.72 3f9xG1 LEU 22 HD13 0.00 -0.03 0.06 -0.04 0.93 0.92 3f9xG1 LEU 22 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.83 3f9xG1 ARG 23 H 0.00 0.04 0.21 -0.55 8.46 8.16 3f9xG1 ARG 23 HA 0.00 0.10 0.32 -0.75 4.34 4.01 3f9xG1 ARG 23 HB2 0.00 0.05 0.14 -0.04 1.90 2.06 3f9xG1 ARG 23 HB3 0.00 -0.04 0.01 -0.04 1.80 1.74 3f9xG1 ARG 23 HG2 0.00 -0.03 0.04 -0.04 1.67 1.64 3f9xG1 ARG 23 HG3 0.00 -0.11 0.12 -0.04 1.67 1.64 3f9xG1 ARG 23 HD2 0.00 -0.01 0.03 -0.04 3.22 3.21 3f9xG1 ARG 23 HD3 0.00 -0.03 0.02 -0.04 3.22 3.18 3f9xG1 ASP 24 H 0.00 0.08 0.06 -0.55 8.40 8.00 3f9xG1 ASP 24 HA 0.00 0.04 0.20 -0.75 4.63 4.12 3f9xG1 ASP 24 HB2 0.00 0.13 -0.17 -0.04 2.71 2.63 3f9xG1 ASP 24 HB3 0.00 0.01 0.02 -0.04 2.70 2.69