============================================================================= 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 ============================================================================= 3ghgM1 GLY 1 HA2 0.00 -0.09 0.21 -0.51 4.01 3.62 3ghgM1 GLY 1 HA3 0.00 -0.07 0.17 -0.51 4.01 3.60 3ghgM1 PRO 2 HA 0.00 0.09 0.65 -0.51 4.44 4.68 3ghgM1 PRO 2 HB2 0.00 0.13 0.07 -0.04 2.28 2.44 3ghgM1 PRO 2 HB3 0.00 -0.03 0.07 -0.04 2.02 2.02 3ghgM1 PRO 2 HG2 0.00 0.02 -0.00 -0.04 2.03 2.01 3ghgM1 PRO 2 HG3 0.00 -0.02 0.04 -0.04 2.03 2.01 3ghgM1 PRO 2 HD2 0.00 0.10 0.12 -0.04 3.68 3.86 3ghgM1 PRO 2 HD3 0.00 0.07 0.17 -0.04 3.65 3.85 3ghgM1 ARG 3 H 0.00 0.06 0.16 -0.55 8.46 8.13 3ghgM1 ARG 3 HA 0.00 0.21 0.82 -0.75 4.34 4.61 3ghgM1 ARG 3 HB2 0.00 -0.01 0.11 -0.04 1.90 1.95 3ghgM1 ARG 3 HB3 0.00 -0.06 0.07 -0.04 1.80 1.77 3ghgM1 ARG 3 HG2 0.00 -0.11 -0.01 -0.04 1.67 1.51 3ghgM1 ARG 3 HG3 0.00 0.24 -0.39 -0.04 1.67 1.48 3ghgM1 ARG 3 HD2 0.00 -0.09 -0.01 -0.04 3.22 3.08 3ghgM1 ARG 3 HD3 0.00 0.02 -0.06 -0.04 3.22 3.14 3ghgM1 PRO 4 HA 0.00 0.15 0.43 -0.51 4.44 4.51 3ghgM1 PRO 4 HB2 0.00 0.01 0.07 -0.04 2.28 2.31 3ghgM1 PRO 4 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 3ghgM1 PRO 4 HG2 0.00 0.02 0.06 -0.04 2.03 2.07 3ghgM1 PRO 4 HG3 0.00 0.06 0.03 -0.04 2.03 2.08 3ghgM1 PRO 4 HD2 0.00 0.08 0.18 -0.04 3.68 3.90 3ghgM1 PRO 4 HD3 0.00 0.23 0.05 -0.04 3.65 3.89