============================================================================= 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 -7.542 27.374 -58.061 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3f9xH1 LYS 16 HA 0.01 -0.07 0.21 -0.75 4.32 3.71 3f9xH1 LYS 16 HB2 0.02 -0.03 0.11 -0.04 1.87 1.93 3f9xH1 LYS 16 HB3 0.02 0.01 -0.01 -0.04 1.79 1.76 3f9xH1 LYS 16 HG2 0.01 0.00 0.03 -0.04 1.46 1.45 3f9xH1 LYS 16 HG3 0.01 -0.01 0.04 -0.04 1.46 1.45 3f9xH1 LYS 16 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 3f9xH1 LYS 16 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 3f9xH1 LYS 16 HE2 0.01 -0.00 0.01 -0.04 2.99 2.96 3f9xH1 LYS 16 HE3 0.01 -0.01 0.01 -0.04 2.99 2.95 3f9xH1 ARG 17 H -0.01 0.10 0.12 -0.55 8.46 8.11 3f9xH1 ARG 17 HA -0.05 0.11 0.83 -0.75 4.34 4.48 3f9xH1 ARG 17 HB2 -0.03 -0.06 0.11 -0.04 1.90 1.87 3f9xH1 ARG 17 HB3 -0.10 0.14 0.05 -0.04 1.80 1.86 3f9xH1 ARG 17 HG2 -0.06 0.01 -0.01 -0.04 1.67 1.58 3f9xH1 ARG 17 HG3 -0.03 0.02 -0.08 -0.04 1.67 1.54 3f9xH1 ARG 17 HD2 -0.03 -0.02 -0.01 -0.04 3.22 3.12 3f9xH1 ARG 17 HD3 -0.03 -0.03 0.01 -0.04 3.22 3.13 3f9xH1 HIS 18 H -0.20 0.11 0.16 -0.55 8.41 7.94 3f9xH1 HIS 18 HA 0.00 0.16 0.83 -0.75 4.63 4.87 3f9xH1 HIS 18 HB2 0.00 0.00 0.16 -0.04 3.26 3.39 3f9xH1 HIS 18 HB3 0.00 -0.00 0.06 -0.04 3.20 3.21 3f9xH1 HIS 18 HD2 0.00 0.02 0.04 -0.04 6.97 6.98 3f9xH1 HIS 18 HE1 0.00 -0.03 -0.05 -0.04 7.75 7.63 3f9xH1 ARG 19 H 0.15 0.16 0.05 -0.55 8.46 8.27 3f9xH1 ARG 19 HA -0.04 0.23 0.69 -0.75 4.34 4.47 3f9xH1 ARG 19 HB2 0.04 0.04 0.04 -0.04 1.90 1.98 3f9xH1 ARG 19 HB3 0.01 0.02 0.12 -0.04 1.80 1.91 3f9xH1 ARG 19 HG2 -0.02 0.09 -0.26 -0.04 1.67 1.44 3f9xH1 ARG 19 HG3 0.02 -0.03 -0.20 -0.04 1.67 1.42 3f9xH1 ARG 19 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.15 3f9xH1 ARG 19 HD3 0.00 0.00 -0.01 -0.04 3.22 3.18 3f9xH1 VAL 21 HA 0.01 -0.11 0.28 -0.75 4.13 3.56 3f9xH1 VAL 21 HB 0.02 -0.05 0.02 -0.04 2.12 2.06 3f9xH1 VAL 21 HG13 0.02 -0.01 -0.11 -0.04 0.97 0.83 3f9xH1 VAL 21 HG23 0.01 0.03 -0.11 -0.04 0.95 0.84 3f9xH1 LEU 22 H 0.01 0.07 0.09 -0.55 8.37 7.99 3f9xH1 LEU 22 HA 0.01 0.08 0.61 -0.75 4.35 4.29 3f9xH1 LEU 22 HB2 0.01 -0.01 0.12 -0.04 1.64 1.71 3f9xH1 LEU 22 HB3 0.00 -0.04 0.16 -0.04 1.64 1.73 3f9xH1 LEU 22 HG 0.00 0.02 -0.19 -0.04 1.64 1.44 3f9xH1 LEU 22 HD13 0.00 -0.00 0.04 -0.04 0.93 0.93 3f9xH1 LEU 22 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.84 3f9xH1 ARG 23 H 0.00 0.22 0.14 -0.55 8.46 8.28 3f9xH1 ARG 23 HA 0.00 0.20 0.55 -0.75 4.34 4.34 3f9xH1 ARG 23 HB2 0.00 -0.00 0.09 -0.04 1.90 1.94 3f9xH1 ARG 23 HB3 0.00 -0.00 0.06 -0.04 1.80 1.82 3f9xH1 ARG 23 HG2 0.00 0.01 -0.16 -0.04 1.67 1.49 3f9xH1 ARG 23 HG3 0.01 0.19 -0.11 -0.04 1.67 1.71 3f9xH1 ARG 23 HD2 0.00 0.04 -0.01 -0.04 3.22 3.21 3f9xH1 ARG 23 HD3 0.00 -0.03 0.02 -0.04 3.22 3.17