============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n86H1 GLY 1 HA2 0.00 -0.09 0.16 -0.51 4.01 3.58 1n86H1 GLY 1 HA3 0.00 -0.05 0.23 -0.51 4.01 3.68 1n86H1 PRO 2 HA 0.00 0.10 0.57 -0.51 4.44 4.60 1n86H1 PRO 2 HB2 0.00 -0.00 0.13 -0.04 2.28 2.37 1n86H1 PRO 2 HB3 0.00 -0.01 0.06 -0.04 2.02 2.03 1n86H1 PRO 2 HG2 0.00 0.05 -0.18 -0.04 2.03 1.86 1n86H1 PRO 2 HG3 0.00 -0.00 0.01 -0.04 2.03 2.00 1n86H1 PRO 2 HD2 0.00 0.13 0.13 -0.04 3.68 3.90 1n86H1 PRO 2 HD3 0.00 0.06 0.12 -0.04 3.65 3.79 1n86H1 ARG 3 H 0.00 0.18 0.05 -0.55 8.46 8.13 1n86H1 ARG 3 HA 0.00 0.21 0.48 -0.75 4.34 4.28 1n86H1 ARG 3 HB2 0.00 -0.03 -0.02 -0.04 1.90 1.81 1n86H1 ARG 3 HB3 0.00 -0.01 0.04 -0.04 1.80 1.80 1n86H1 ARG 3 HG2 0.00 0.28 -0.73 -0.04 1.67 1.18 1n86H1 ARG 3 HG3 0.00 -0.03 -0.14 -0.04 1.67 1.46 1n86H1 ARG 3 HD2 0.00 -0.07 -0.01 -0.04 3.22 3.10 1n86H1 ARG 3 HD3 0.00 -0.00 0.06 -0.04 3.22 3.24