============================================================================= 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 2.726 -7.594 10.397 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3f9wE1 LYS 16 HA 0.00 -0.12 0.24 -0.75 4.32 3.69 3f9wE1 ARG 17 H -0.01 0.02 0.09 -0.55 8.46 8.01 3f9wE1 ARG 17 HA -0.03 0.07 0.59 -0.75 4.34 4.22 3f9wE1 ARG 17 HB2 -0.04 -0.06 0.06 -0.04 1.90 1.82 3f9wE1 ARG 17 HB3 -0.11 0.16 0.14 -0.04 1.80 1.95 3f9wE1 ARG 17 HG2 -0.05 0.01 0.05 -0.04 1.67 1.63 3f9wE1 ARG 17 HG3 -0.03 -0.01 0.04 -0.04 1.67 1.63 3f9wE1 ARG 17 HD2 -0.03 -0.02 0.02 -0.04 3.22 3.15 3f9wE1 ARG 17 HD3 -0.03 -0.03 0.02 -0.04 3.22 3.15 3f9wE1 HIS 18 H -0.22 0.11 0.18 -0.55 8.41 7.93 3f9wE1 HIS 18 HA 0.00 0.18 0.59 -0.75 4.63 4.64 3f9wE1 HIS 18 HB2 0.00 -0.02 0.18 -0.04 3.26 3.38 3f9wE1 HIS 18 HB3 0.00 0.04 0.07 -0.04 3.20 3.28 3f9wE1 HIS 18 HD2 0.00 0.02 0.01 -0.04 6.97 6.96 3f9wE1 HIS 18 HE1 0.00 -0.04 -0.15 -0.04 7.75 7.52 3f9wE1 ARG 19 H 0.16 0.17 0.13 -0.55 8.46 8.37 3f9wE1 ARG 19 HA -0.04 0.17 0.81 -0.75 4.34 4.53 3f9wE1 ARG 19 HB2 0.04 -0.03 -0.04 -0.04 1.90 1.83 3f9wE1 ARG 19 HB3 0.02 0.09 -0.05 -0.04 1.80 1.83 3f9wE1 ARG 19 HG2 -0.02 0.04 -0.02 -0.04 1.67 1.62 3f9wE1 ARG 19 HG3 -0.01 -0.03 -0.39 -0.04 1.67 1.21 3f9wE1 ARG 19 HD2 0.01 -0.01 -0.08 -0.04 3.22 3.09 3f9wE1 ARG 19 HD3 0.01 0.01 -0.05 -0.04 3.22 3.15 3f9wE1 LYS 20 H 0.03 0.23 0.17 -0.55 8.42 8.30 3f9wE1 LYS 20 HA 0.07 0.15 0.67 -0.75 4.32 4.46 3f9wE1 LYS 20 HB2 0.03 -0.01 0.12 -0.04 1.87 1.97 3f9wE1 LYS 20 HB3 0.04 0.02 0.04 -0.04 1.79 1.84 3f9wE1 LYS 20 HG2 0.11 0.06 0.01 -0.04 1.46 1.59 3f9wE1 LYS 20 HG3 0.11 -0.04 -0.20 -0.04 1.46 1.29 3f9wE1 LYS 20 HD2 0.03 -0.01 -0.00 -0.04 1.69 1.67 3f9wE1 LYS 20 HD3 0.04 0.00 -0.01 -0.04 1.68 1.68 3f9wE1 LYS 20 HE2 0.12 0.02 -0.04 -0.04 2.99 3.05 3f9wE1 LYS 20 HE3 0.07 0.00 -0.05 -0.04 2.99 2.97 3f9wE1 VAL 21 H 0.03 0.26 0.05 -0.55 8.24 8.03 3f9wE1 VAL 21 HA 0.01 0.17 0.94 -0.75 4.13 4.50 3f9wE1 VAL 21 HB 0.02 -0.00 -0.00 -0.04 2.12 2.09 3f9wE1 VAL 21 HG13 0.01 0.00 -0.21 -0.04 0.97 0.73 3f9wE1 VAL 21 HG23 0.02 -0.00 -0.32 -0.04 0.95 0.61 3f9wE1 LEU 22 H 0.01 0.21 0.15 -0.55 8.37 8.19 3f9wE1 LEU 22 HA 0.01 0.15 0.82 -0.75 4.35 4.58 3f9wE1 LEU 22 HB2 0.01 -0.02 0.02 -0.04 1.64 1.60 3f9wE1 LEU 22 HB3 0.01 -0.02 0.08 -0.04 1.64 1.66 3f9wE1 LEU 22 HG 0.00 0.14 -0.05 -0.04 1.64 1.69 3f9wE1 LEU 22 HD13 0.00 -0.00 0.06 -0.04 0.93 0.95 3f9wE1 LEU 22 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.79 3f9wE1 ARG 23 H 0.00 0.21 0.14 -0.55 8.46 8.26 3f9wE1 ARG 23 HA 0.00 0.17 0.67 -0.75 4.34 4.43 3f9wE1 ARG 23 HB2 0.00 -0.03 0.11 -0.04 1.90 1.94 3f9wE1 ARG 23 HB3 0.00 0.04 0.02 -0.04 1.80 1.82 3f9wE1 ARG 23 HG2 0.00 0.01 -0.05 -0.04 1.67 1.59 3f9wE1 ARG 23 HG3 0.00 -0.06 -0.05 -0.04 1.67 1.52 3f9wE1 ARG 23 HD2 0.00 0.00 -0.31 -0.04 3.22 2.87 3f9wE1 ARG 23 HD3 0.00 0.06 -0.13 -0.04 3.22 3.11 3f9wE1 ASP 24 H 0.00 0.11 0.03 -0.55 8.40 8.00 3f9wE1 ASP 24 HA 0.00 0.12 0.22 -0.75 4.63 4.22 3f9wE1 ASP 24 HB2 0.00 0.00 0.08 -0.04 2.71 2.76 3f9wE1 ASP 24 HB3 0.00 0.04 0.07 -0.04 2.70 2.77