============================================================================= 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 ============================================================================= 2v1rR1 MET 3 HA 0.00 -0.12 0.17 -0.75 4.52 3.81 2v1rR1 MET 3 HB2 0.00 -0.02 0.10 -0.04 2.15 2.19 2v1rR1 MET 3 HB3 0.00 -0.02 0.10 -0.04 2.03 2.07 2v1rR1 MET 3 HG2 0.00 -0.02 0.02 -0.04 2.63 2.59 2v1rR1 MET 3 HG3 0.00 -0.02 0.02 -0.04 2.56 2.52 2v1rR1 MET 3 HE3 0.00 -0.00 0.02 -0.04 2.10 2.08 2v1rR1 PRO 4 HA 0.00 0.01 0.28 -0.51 4.44 4.22 2v1rR1 PRO 4 HB2 0.00 0.10 0.07 -0.04 2.28 2.42 2v1rR1 PRO 4 HB3 0.00 -0.06 0.11 -0.04 2.02 2.04 2v1rR1 PRO 4 HG2 0.00 -0.01 0.05 -0.04 2.03 2.03 2v1rR1 PRO 4 HG3 0.00 -0.03 0.00 -0.04 2.03 1.96 2v1rR1 PRO 4 HD2 0.00 0.07 0.20 -0.04 3.68 3.91 2v1rR1 PRO 4 HD3 0.00 0.12 0.36 -0.04 3.65 4.09 2v1rR1 PRO 5 HA 0.00 0.07 0.43 -0.51 4.44 4.43 2v1rR1 PRO 5 HB2 0.00 0.07 -0.05 -0.04 2.28 2.26 2v1rR1 PRO 5 HB3 0.00 -0.01 0.13 -0.04 2.02 2.10 2v1rR1 PRO 5 HG2 0.00 0.01 0.06 -0.04 2.03 2.06 2v1rR1 PRO 5 HG3 0.00 0.03 0.07 -0.04 2.03 2.09 2v1rR1 PRO 5 HD2 0.00 0.08 0.15 -0.04 3.68 3.87 2v1rR1 PRO 5 HD3 0.00 0.08 0.16 -0.04 3.65 3.85 2v1rR1 THR 6 H 0.00 0.05 0.15 -0.55 8.28 7.93 2v1rR1 THR 6 HA 0.00 0.10 0.57 -0.75 4.39 4.31 2v1rR1 THR 6 HB 0.00 -0.03 0.09 -0.04 4.32 4.34 2v1rR1 THR 6 HG23 0.00 0.07 -0.05 -0.04 1.22 1.19 2v1rR1 LEU 7 H 0.00 0.09 0.06 -0.55 8.37 7.97 2v1rR1 LEU 7 HA 0.00 0.16 0.26 -0.75 4.35 4.01 2v1rR1 LEU 7 HB2 0.00 -0.01 0.09 -0.04 1.64 1.68 2v1rR1 LEU 7 HB3 0.00 0.01 0.06 -0.04 1.64 1.66 2v1rR1 LEU 7 HG 0.00 0.05 0.02 -0.04 1.64 1.67 2v1rR1 LEU 7 HD13 0.00 -0.00 0.01 -0.04 0.93 0.90 2v1rR1 LEU 7 HD23 0.00 0.01 -0.07 -0.04 0.89 0.80