============================================================================= 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 ============================================================================= 1n86G1 GLY 1 HA2 0.00 -0.09 0.14 -0.51 4.01 3.56 1n86G1 GLY 1 HA3 0.00 -0.04 0.23 -0.51 4.01 3.69 1n86G1 PRO 2 HA 0.00 0.12 0.62 -0.51 4.44 4.67 1n86G1 PRO 2 HB2 0.00 -0.09 0.09 -0.04 2.28 2.24 1n86G1 PRO 2 HB3 0.00 0.02 0.06 -0.04 2.02 2.07 1n86G1 PRO 2 HG2 0.00 0.03 -0.09 -0.04 2.03 1.92 1n86G1 PRO 2 HG3 0.00 0.02 0.02 -0.04 2.03 2.03 1n86G1 PRO 2 HD2 0.00 0.13 0.17 -0.04 3.68 3.93 1n86G1 PRO 2 HD3 0.00 0.08 0.09 -0.04 3.65 3.78 1n86G1 ARG 3 H 0.00 0.07 0.05 -0.55 8.46 8.03 1n86G1 ARG 3 HA 0.00 0.25 0.56 -0.75 4.34 4.39 1n86G1 ARG 3 HB2 0.00 -0.03 0.01 -0.04 1.90 1.85 1n86G1 ARG 3 HB3 0.00 -0.00 0.04 -0.04 1.80 1.80 1n86G1 ARG 3 HG2 0.00 0.05 -0.91 -0.04 1.67 0.77 1n86G1 ARG 3 HG3 0.00 -0.03 -0.14 -0.04 1.67 1.46 1n86G1 ARG 3 HD2 0.00 -0.07 -0.05 -0.04 3.22 3.06 1n86G1 ARG 3 HD3 0.00 -0.06 0.01 -0.04 3.22 3.14