============================================================================= 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 73.715 93.995 119.630 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fzgT1 GLY 1 HA2 0.10 -0.06 0.12 -0.51 4.01 3.67 1fzgT1 GLY 1 HA3 0.14 -0.06 0.20 -0.51 4.01 3.79 1fzgT1 HIS 2 H 0.99 0.03 0.08 -0.55 8.41 8.97 1fzgT1 HIS 2 HA 0.00 0.24 0.82 -0.75 4.63 4.94 1fzgT1 HIS 2 HB2 0.00 -0.10 0.09 -0.04 3.26 3.21 1fzgT1 HIS 2 HB3 0.00 0.05 0.03 -0.04 3.20 3.24 1fzgT1 HIS 2 HD2 0.00 -0.03 -0.09 -0.04 6.97 6.81 1fzgT1 HIS 2 HE1 0.00 0.03 0.01 -0.04 7.75 7.75 1fzgT1 ARG 3 H 0.03 0.17 0.01 -0.55 8.46 8.12 1fzgT1 ARG 3 HA -0.16 0.33 1.09 -0.75 4.34 4.85 1fzgT1 ARG 3 HB2 -0.02 -0.00 0.16 -0.04 1.90 2.00 1fzgT1 ARG 3 HB3 -0.04 -0.09 0.04 -0.04 1.80 1.67 1fzgT1 ARG 3 HG2 -0.03 0.09 -0.31 -0.04 1.67 1.38 1fzgT1 ARG 3 HG3 -0.02 -0.01 -0.03 -0.04 1.67 1.57 1fzgT1 ARG 3 HD2 -0.05 -0.11 0.02 -0.04 3.22 3.04 1fzgT1 ARG 3 HD3 -0.08 0.19 0.13 -0.04 3.22 3.41 1fzgT1 PRO 4 HA -0.01 0.16 0.44 -0.51 4.44 4.51 1fzgT1 PRO 4 HB2 -0.04 0.04 0.05 -0.04 2.28 2.28 1fzgT1 PRO 4 HB3 0.01 0.03 0.01 -0.04 2.02 2.03 1fzgT1 PRO 4 HG2 -0.21 0.05 -0.01 -0.04 2.03 1.82 1fzgT1 PRO 4 HG3 -0.56 -0.00 -0.11 -0.04 2.03 1.32 1fzgT1 PRO 4 HD2 -0.20 0.12 0.05 -0.04 3.68 3.60 1fzgT1 PRO 4 HD3 -0.52 0.33 -0.39 -0.04 3.65 3.03