============================================================================= 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 1 0.900 52.013 24.412 32.543 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h6zL1 HIS 18 HA 0.00 -0.10 0.18 -0.75 4.63 3.96 3h6zL1 HIS 18 HB2 0.00 -0.02 0.01 -0.04 3.26 3.22 3h6zL1 HIS 18 HB3 0.00 0.05 -0.15 -0.04 3.20 3.05 3h6zL1 HIS 18 HD2 0.00 -0.00 -0.00 -0.04 6.97 6.92 3h6zL1 HIS 18 HE1 0.00 0.00 -0.00 -0.04 7.75 7.70 3h6zL1 ARG 19 H 0.15 0.08 0.04 -0.55 8.46 8.18 3h6zL1 ARG 19 HA 0.04 0.19 0.25 -0.75 4.34 4.07 3h6zL1 ARG 19 HB2 0.04 0.05 -0.01 -0.04 1.90 1.94 3h6zL1 ARG 19 HB3 0.03 -0.02 0.10 -0.04 1.80 1.87 3h6zL1 ARG 19 HG2 0.01 -0.02 0.06 -0.04 1.67 1.69 3h6zL1 ARG 19 HG3 0.02 0.02 0.11 -0.04 1.67 1.78 3h6zL1 ARG 19 HD2 0.02 0.03 0.05 -0.04 3.22 3.27 3h6zL1 ARG 19 HD3 0.02 -0.02 0.02 -0.04 3.22 3.19 3h6zL1 VAL 21 HA -0.28 -0.10 0.15 -0.75 4.13 3.15 3h6zL1 VAL 21 HB -0.07 0.04 0.09 -0.04 2.12 2.13 3h6zL1 VAL 21 HG13 -0.05 0.04 -0.12 -0.04 0.97 0.80 3h6zL1 VAL 21 HG23 -0.09 -0.02 0.02 -0.04 0.95 0.82 3h6zL1 LEU 22 H -0.16 0.04 0.09 -0.55 8.37 7.79 3h6zL1 LEU 22 HA -0.06 0.03 0.49 -0.75 4.35 4.05 3h6zL1 LEU 22 HB2 -0.06 -0.00 0.12 -0.04 1.64 1.66 3h6zL1 LEU 22 HB3 -0.05 -0.02 0.13 -0.04 1.64 1.65 3h6zL1 LEU 22 HG -0.02 -0.01 -0.22 -0.04 1.64 1.35 3h6zL1 LEU 22 HD13 -0.01 -0.02 0.05 -0.04 0.93 0.91 3h6zL1 LEU 22 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.83 3h6zL1 ARG 23 H -0.03 0.17 0.11 -0.55 8.46 8.17 3h6zL1 ARG 23 HA -0.02 0.24 0.71 -0.75 4.34 4.51 3h6zL1 ARG 23 HB2 -0.02 -0.01 0.06 -0.04 1.90 1.90 3h6zL1 ARG 23 HB3 -0.01 -0.03 0.06 -0.04 1.80 1.77 3h6zL1 ARG 23 HG2 -0.02 0.01 -0.11 -0.04 1.67 1.51 3h6zL1 ARG 23 HG3 -0.03 0.29 -0.46 -0.04 1.67 1.42 3h6zL1 ARG 23 HD2 -0.02 0.06 -0.05 -0.04 3.22 3.17 3h6zL1 ARG 23 HD3 -0.01 -0.07 -0.02 -0.04 3.22 3.07