============================================================================= 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 44.732 108.459 45.819 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fzgN1 GLY 1 HA2 0.07 -0.14 0.23 -0.51 4.01 3.66 1fzgN1 GLY 1 HA3 0.02 -0.02 0.14 -0.51 4.01 3.65 1fzgN1 HIS 2 H 0.22 0.03 0.10 -0.55 8.41 8.21 1fzgN1 HIS 2 HA 0.00 0.13 0.55 -0.75 4.63 4.56 1fzgN1 HIS 2 HB2 0.00 0.01 0.06 -0.04 3.26 3.30 1fzgN1 HIS 2 HB3 0.00 0.02 0.07 -0.04 3.20 3.24 1fzgN1 HIS 2 HD2 0.00 0.07 -0.28 -0.04 6.97 6.72 1fzgN1 HIS 2 HE1 0.00 0.01 -0.05 -0.04 7.75 7.66 1fzgN1 ARG 3 H -0.04 0.17 0.10 -0.55 8.46 8.13 1fzgN1 ARG 3 HA -0.27 0.37 1.15 -0.75 4.34 4.84 1fzgN1 ARG 3 HB2 -0.06 -0.02 0.17 -0.04 1.90 1.95 1fzgN1 ARG 3 HB3 -0.09 -0.07 -0.02 -0.04 1.80 1.58 1fzgN1 ARG 3 HG2 -0.06 0.06 -0.09 -0.04 1.67 1.55 1fzgN1 ARG 3 HG3 -0.04 0.00 0.01 -0.04 1.67 1.61 1fzgN1 ARG 3 HD2 -0.04 -0.01 -0.02 -0.04 3.22 3.11 1fzgN1 ARG 3 HD3 -0.07 -0.05 -0.00 -0.04 3.22 3.06 1fzgN1 PRO 4 HA 0.07 0.13 0.27 -0.51 4.44 4.40 1fzgN1 PRO 4 HB2 0.02 0.03 0.04 -0.04 2.28 2.33 1fzgN1 PRO 4 HB3 0.14 0.02 -0.01 -0.04 2.02 2.13 1fzgN1 PRO 4 HG2 -0.10 0.02 0.04 -0.04 2.03 1.95 1fzgN1 PRO 4 HG3 -0.12 0.04 0.02 -0.04 2.03 1.94 1fzgN1 PRO 4 HD2 -0.25 0.10 0.17 -0.04 3.68 3.65 1fzgN1 PRO 4 HD3 -0.78 0.36 -0.05 -0.04 3.65 3.14