============================================================================= 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 57.702 118.084 126.866 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fzfS1 GLY 1 HA2 0.04 -0.05 0.13 -0.51 4.01 3.62 1fzfS1 GLY 1 HA3 0.03 -0.04 0.18 -0.51 4.01 3.68 1fzfS1 HIS 2 H 0.12 0.07 0.09 -0.55 8.41 8.14 1fzfS1 HIS 2 HA 0.00 0.14 0.69 -0.75 4.63 4.71 1fzfS1 HIS 2 HB2 0.00 0.02 0.04 -0.04 3.26 3.28 1fzfS1 HIS 2 HB3 0.00 -0.02 0.01 -0.04 3.20 3.15 1fzfS1 HIS 2 HD2 0.00 -0.02 -0.20 -0.04 6.97 6.70 1fzfS1 HIS 2 HE1 0.00 -0.00 0.03 -0.04 7.75 7.73 1fzfS1 ARG 3 H -0.59 0.22 0.14 -0.55 8.46 7.68 1fzfS1 ARG 3 HA -0.19 0.23 0.80 -0.75 4.34 4.43 1fzfS1 ARG 3 HB2 -0.12 0.12 -0.00 -0.04 1.90 1.86 1fzfS1 ARG 3 HB3 -0.16 -0.08 0.10 -0.04 1.80 1.63 1fzfS1 ARG 3 HG2 -0.06 0.03 -0.02 -0.04 1.67 1.58 1fzfS1 ARG 3 HG3 -0.08 -0.11 -0.02 -0.04 1.67 1.42 1fzfS1 ARG 3 HD2 -0.04 -0.01 -0.02 -0.04 3.22 3.10 1fzfS1 ARG 3 HD3 -0.07 0.01 0.05 -0.04 3.22 3.18 1fzfS1 PRO 4 HA -0.11 0.13 0.37 -0.51 4.44 4.31 1fzfS1 PRO 4 HB2 -0.02 0.03 0.06 -0.04 2.28 2.31 1fzfS1 PRO 4 HB3 -0.01 0.03 0.03 -0.04 2.02 2.03 1fzfS1 PRO 4 HG2 -0.05 0.03 0.06 -0.04 2.03 2.02 1fzfS1 PRO 4 HG3 -0.03 0.04 0.05 -0.04 2.03 2.05 1fzfS1 PRO 4 HD2 -0.11 0.12 0.21 -0.04 3.68 3.87 1fzfS1 PRO 4 HD3 -0.10 0.17 0.02 -0.04 3.65 3.70