============================================================================= 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 -76.592 6.931 8.078 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ghgO1 GLY 1 HA2 0.01 -0.07 0.22 -0.51 4.01 3.66 3ghgO1 GLY 1 HA3 0.01 -0.04 0.18 -0.51 4.01 3.66 3ghgO1 HIS 2 H -0.08 0.08 0.10 -0.55 8.41 7.96 3ghgO1 HIS 2 HA 0.00 0.24 0.93 -0.75 4.63 5.04 3ghgO1 HIS 2 HB2 0.00 -0.06 0.09 -0.04 3.26 3.25 3ghgO1 HIS 2 HB3 0.00 0.04 -0.08 -0.04 3.20 3.11 3ghgO1 HIS 2 HD2 0.00 -0.02 -0.37 -0.04 6.97 6.53 3ghgO1 HIS 2 HE1 0.00 -0.01 -0.03 -0.04 7.75 7.66 3ghgO1 ARG 3 H 0.15 0.21 0.10 -0.55 8.46 8.36 3ghgO1 ARG 3 HA -0.09 0.20 0.90 -0.75 4.34 4.60 3ghgO1 ARG 3 HB2 0.02 -0.05 0.12 -0.04 1.90 1.95 3ghgO1 ARG 3 HB3 -0.01 0.09 -0.01 -0.04 1.80 1.83 3ghgO1 ARG 3 HG2 -0.01 -0.08 -0.42 -0.04 1.67 1.12 3ghgO1 ARG 3 HG3 -0.00 -0.02 -0.08 -0.04 1.67 1.53 3ghgO1 ARG 3 HD2 -0.03 -0.02 -0.05 -0.04 3.22 3.08 3ghgO1 ARG 3 HD3 -0.07 0.19 -0.13 -0.04 3.22 3.17 3ghgO1 PRO 4 HA 0.08 0.20 0.64 -0.51 4.44 4.84 3ghgO1 PRO 4 HB2 0.04 0.03 0.08 -0.04 2.28 2.38 3ghgO1 PRO 4 HB3 0.09 0.03 0.04 -0.04 2.02 2.14 3ghgO1 PRO 4 HG2 0.02 0.04 0.05 -0.04 2.03 2.10 3ghgO1 PRO 4 HG3 0.08 0.04 0.00 -0.04 2.03 2.11 3ghgO1 PRO 4 HD2 -0.02 0.10 0.13 -0.04 3.68 3.85 3ghgO1 PRO 4 HD3 -0.12 0.19 0.12 -0.04 3.65 3.81