============================================================================= 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 67.350 88.285 199.586 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fzgM1 GLY 1 HA2 0.12 -0.08 0.15 -0.51 4.01 3.68 1fzgM1 GLY 1 HA3 0.11 -0.02 0.20 -0.51 4.01 3.79 1fzgM1 HIS 2 H 0.66 0.03 0.08 -0.55 8.41 8.64 1fzgM1 HIS 2 HA 0.00 0.18 0.73 -0.75 4.63 4.78 1fzgM1 HIS 2 HB2 0.00 -0.04 0.01 -0.04 3.26 3.19 1fzgM1 HIS 2 HB3 0.00 0.04 0.04 -0.04 3.20 3.23 1fzgM1 HIS 2 HD2 0.00 -0.04 -0.16 -0.04 6.97 6.73 1fzgM1 HIS 2 HE1 0.00 0.03 -0.01 -0.04 7.75 7.73 1fzgM1 ARG 3 H 0.04 0.22 0.10 -0.55 8.46 8.27 1fzgM1 ARG 3 HA -0.18 0.25 0.70 -0.75 4.34 4.35 1fzgM1 ARG 3 HB2 -0.02 -0.01 0.14 -0.04 1.90 1.97 1fzgM1 ARG 3 HB3 -0.04 -0.08 -0.02 -0.04 1.80 1.62 1fzgM1 ARG 3 HG2 -0.02 0.06 -0.26 -0.04 1.67 1.41 1fzgM1 ARG 3 HG3 -0.02 -0.00 -0.03 -0.04 1.67 1.57 1fzgM1 ARG 3 HD2 -0.04 -0.04 -0.01 -0.04 3.22 3.10 1fzgM1 ARG 3 HD3 -0.08 -0.00 0.10 -0.04 3.22 3.20 1fzgM1 PRO 4 HA 0.02 0.12 0.32 -0.51 4.44 4.39 1fzgM1 PRO 4 HB2 -0.01 0.04 0.05 -0.04 2.28 2.32 1fzgM1 PRO 4 HB3 -0.01 0.03 0.04 -0.04 2.02 2.04 1fzgM1 PRO 4 HG2 -0.06 0.04 0.03 -0.04 2.03 1.99 1fzgM1 PRO 4 HG3 -0.08 0.05 0.03 -0.04 2.03 1.99 1fzgM1 PRO 4 HD2 -0.18 0.15 0.14 -0.04 3.68 3.75 1fzgM1 PRO 4 HD3 -0.41 0.13 -0.01 -0.04 3.65 3.32