============================================================================= 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 ============================================================================= 3bvhJ1 GLY 1 HA2 0.00 -0.07 0.17 -0.51 4.01 3.60 3bvhJ1 GLY 1 HA3 0.00 -0.02 0.17 -0.51 4.01 3.65 3bvhJ1 PRO 2 HA 0.00 0.15 0.65 -0.51 4.44 4.73 3bvhJ1 PRO 2 HB2 0.00 -0.04 0.03 -0.04 2.28 2.23 3bvhJ1 PRO 2 HB3 0.00 0.03 0.03 -0.04 2.02 2.04 3bvhJ1 PRO 2 HG2 0.00 0.02 -0.05 -0.04 2.03 1.95 3bvhJ1 PRO 2 HG3 0.00 0.01 0.03 -0.04 2.03 2.03 3bvhJ1 PRO 2 HD2 0.00 0.09 0.17 -0.04 3.68 3.90 3bvhJ1 PRO 2 HD3 0.00 0.10 0.12 -0.04 3.65 3.83 3bvhJ1 ARG 3 H 0.00 0.15 -0.05 -0.55 8.46 8.01 3bvhJ1 ARG 3 HA 0.00 0.18 0.71 -0.75 4.34 4.48 3bvhJ1 ARG 3 HB2 0.00 -0.02 0.17 -0.04 1.90 2.01 3bvhJ1 ARG 3 HB3 0.00 -0.02 0.14 -0.04 1.80 1.88 3bvhJ1 ARG 3 HG2 0.00 0.05 -0.32 -0.04 1.67 1.36 3bvhJ1 ARG 3 HG3 0.00 -0.03 -0.03 -0.04 1.67 1.57 3bvhJ1 ARG 3 HD2 0.00 -0.07 0.02 -0.04 3.22 3.13 3bvhJ1 ARG 3 HD3 0.00 0.19 0.09 -0.04 3.22 3.46 3bvhJ1 PRO 4 HA 0.00 0.09 0.27 -0.51 4.44 4.29 3bvhJ1 PRO 4 HB2 0.00 0.03 0.05 -0.04 2.28 2.32 3bvhJ1 PRO 4 HB3 0.00 0.02 0.04 -0.04 2.02 2.04 3bvhJ1 PRO 4 HG2 0.00 0.04 -0.01 -0.04 2.03 2.02 3bvhJ1 PRO 4 HG3 0.00 0.04 -0.00 -0.04 2.03 2.03 3bvhJ1 PRO 4 HD2 0.00 0.22 -0.13 -0.04 3.68 3.73 3bvhJ1 PRO 4 HD3 0.00 0.06 -0.17 -0.04 3.65 3.50