============================================================================= 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 2 0.900 74.206 93.978 120.604 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fzfT1 GLY 1 HA2 0.08 -0.05 0.13 -0.51 4.01 3.66 1fzfT1 GLY 1 HA3 0.12 -0.07 0.23 -0.51 4.01 3.78 1fzfT1 HIS 2 H 0.58 0.05 0.11 -0.55 8.41 8.60 1fzfT1 HIS 2 HA 0.00 0.23 0.85 -0.75 4.63 4.96 1fzfT1 HIS 2 HB2 0.00 -0.10 0.08 -0.04 3.26 3.20 1fzfT1 HIS 2 HB3 0.00 0.05 0.02 -0.04 3.20 3.22 1fzfT1 HIS 2 HD2 0.00 -0.04 -0.06 -0.04 6.97 6.83 1fzfT1 HIS 2 HE1 0.00 0.03 0.01 -0.04 7.75 7.75 1fzfT1 ARG 3 H 0.05 0.15 0.03 -0.55 8.46 8.13 1fzfT1 ARG 3 HA -0.12 0.23 0.82 -0.75 4.34 4.52 1fzfT1 ARG 3 HB2 -0.00 0.00 0.16 -0.04 1.90 2.02 1fzfT1 ARG 3 HB3 -0.03 -0.04 0.08 -0.04 1.80 1.77 1fzfT1 ARG 3 HG2 -0.00 0.04 -0.46 -0.04 1.67 1.20 1fzfT1 ARG 3 HG3 -0.01 0.01 -0.07 -0.04 1.67 1.56 1fzfT1 ARG 3 HD2 -0.03 -0.07 -0.02 -0.04 3.22 3.06 1fzfT1 ARG 3 HD3 -0.07 0.09 0.12 -0.04 3.22 3.31 1fzfT1 PRO 4 HA 0.00 0.15 0.35 -0.51 4.44 4.43 1fzfT1 PRO 4 HB2 -0.01 0.04 0.05 -0.04 2.28 2.32 1fzfT1 PRO 4 HB3 0.04 0.01 0.01 -0.04 2.02 2.04 1fzfT1 PRO 4 HG2 -0.09 0.05 0.03 -0.04 2.03 1.97 1fzfT1 PRO 4 HG3 -0.14 0.04 0.00 -0.04 2.03 1.88 1fzfT1 PRO 4 HD2 -0.26 0.21 0.01 -0.04 3.68 3.60 1fzfT1 PRO 4 HD3 -0.47 0.04 -0.20 -0.04 3.65 2.98