============================================================================= 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 ============================================================================= 2oyiJ1 GLY 1 HA2 0.00 -0.07 0.20 -0.51 4.01 3.63 2oyiJ1 GLY 1 HA3 0.00 -0.03 0.15 -0.51 4.01 3.63 2oyiJ1 PRO 2 HA 0.00 0.13 0.58 -0.51 4.44 4.64 2oyiJ1 PRO 2 HB2 0.00 -0.04 0.05 -0.04 2.28 2.24 2oyiJ1 PRO 2 HB3 0.00 0.02 0.06 -0.04 2.02 2.06 2oyiJ1 PRO 2 HG2 0.00 0.02 -0.05 -0.04 2.03 1.95 2oyiJ1 PRO 2 HG3 0.00 0.01 0.04 -0.04 2.03 2.04 2oyiJ1 PRO 2 HD2 0.00 0.08 0.16 -0.04 3.68 3.88 2oyiJ1 PRO 2 HD3 0.00 0.10 0.14 -0.04 3.65 3.85 2oyiJ1 ARG 3 H 0.00 0.12 -0.03 -0.55 8.46 8.00 2oyiJ1 ARG 3 HA 0.00 0.17 0.71 -0.75 4.34 4.46 2oyiJ1 ARG 3 HB2 0.00 0.05 -0.15 -0.04 1.90 1.76 2oyiJ1 ARG 3 HB3 0.00 -0.02 0.21 -0.04 1.80 1.95 2oyiJ1 ARG 3 HG2 0.00 -0.02 0.02 -0.04 1.67 1.62 2oyiJ1 ARG 3 HG3 0.00 -0.04 0.04 -0.04 1.67 1.62 2oyiJ1 ARG 3 HD2 0.00 -0.05 -0.00 -0.04 3.22 3.12 2oyiJ1 ARG 3 HD3 0.00 0.02 0.07 -0.04 3.22 3.26 2oyiJ1 PRO 4 HA 0.00 0.11 0.29 -0.51 4.44 4.33 2oyiJ1 PRO 4 HB2 0.00 0.04 0.05 -0.04 2.28 2.33 2oyiJ1 PRO 4 HB3 0.00 0.01 0.04 -0.04 2.02 2.03 2oyiJ1 PRO 4 HG2 0.00 0.05 -0.00 -0.04 2.03 2.03 2oyiJ1 PRO 4 HG3 0.00 0.04 -0.01 -0.04 2.03 2.03 2oyiJ1 PRO 4 HD2 0.00 0.23 -0.14 -0.04 3.68 3.73 2oyiJ1 PRO 4 HD3 0.00 0.03 -0.18 -0.04 3.65 3.46