============================================================================= 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 ============================================================================= 3bvhG1 GLY 1 HA2 0.00 -0.08 0.12 -0.51 4.01 3.54 3bvhG1 GLY 1 HA3 0.00 -0.03 0.21 -0.51 4.01 3.69 3bvhG1 PRO 2 HA 0.00 0.03 0.50 -0.51 4.44 4.46 3bvhG1 PRO 2 HB2 0.00 0.00 -0.05 -0.04 2.28 2.20 3bvhG1 PRO 2 HB3 0.00 0.02 0.03 -0.04 2.02 2.02 3bvhG1 PRO 2 HG2 0.00 0.01 0.04 -0.04 2.03 2.04 3bvhG1 PRO 2 HG3 0.00 0.02 0.02 -0.04 2.03 2.03 3bvhG1 PRO 2 HD2 0.00 0.09 0.16 -0.04 3.68 3.89 3bvhG1 PRO 2 HD3 0.00 0.07 0.14 -0.04 3.65 3.83 3bvhG1 ARG 3 H 0.00 0.13 0.12 -0.55 8.46 8.16 3bvhG1 ARG 3 HA 0.00 0.22 0.79 -0.75 4.34 4.60 3bvhG1 ARG 3 HB2 0.00 0.04 0.10 -0.04 1.90 2.00 3bvhG1 ARG 3 HB3 0.00 -0.03 0.19 -0.04 1.80 1.91 3bvhG1 ARG 3 HG2 0.00 -0.04 -0.01 -0.04 1.67 1.58 3bvhG1 ARG 3 HG3 0.00 -0.01 -0.03 -0.04 1.67 1.59 3bvhG1 ARG 3 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.15 3bvhG1 ARG 3 HD3 0.00 -0.04 -0.01 -0.04 3.22 3.13 3bvhG1 PRO 4 HA 0.00 0.06 0.12 -0.51 4.44 4.11 3bvhG1 PRO 4 HB2 0.00 0.01 0.04 -0.04 2.28 2.29 3bvhG1 PRO 4 HB3 0.00 0.01 0.05 -0.04 2.02 2.04 3bvhG1 PRO 4 HG2 0.00 0.02 0.04 -0.04 2.03 2.05 3bvhG1 PRO 4 HG3 0.00 0.03 0.01 -0.04 2.03 2.03 3bvhG1 PRO 4 HD2 0.00 0.06 0.15 -0.04 3.68 3.85 3bvhG1 PRO 4 HD3 0.00 0.49 0.18 -0.04 3.65 4.28