============================================================================= 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 ============================================================================= 1htmC1 ALA 11 HA 0.00 -0.08 0.17 -0.75 4.34 3.68 1htmC1 ALA 11 HB3 0.00 -0.02 0.06 -0.04 1.41 1.41 1htmC1 THR 12 H 0.00 0.07 0.11 -0.55 8.28 7.91 1htmC1 THR 12 HA 0.00 0.25 0.91 -0.75 4.39 4.79 1htmC1 THR 12 HB 0.00 -0.07 0.04 -0.04 4.32 4.25 1htmC1 THR 12 HG23 0.00 0.02 -0.05 -0.04 1.22 1.14 1htmC1 LEU 13 H 0.00 0.19 0.05 -0.55 8.37 8.06 1htmC1 LEU 13 HA 0.00 0.01 0.44 -0.75 4.35 4.05 1htmC1 LEU 13 HB2 0.00 0.21 0.12 -0.04 1.64 1.93 1htmC1 LEU 13 HB3 0.00 -0.03 -0.31 -0.04 1.64 1.27 1htmC1 LEU 13 HG 0.00 -0.06 -0.36 -0.04 1.64 1.17 1htmC1 LEU 13 HD13 0.00 -0.00 -0.08 -0.04 0.93 0.81 1htmC1 LEU 13 HD23 0.00 -0.00 -0.09 -0.04 0.89 0.76 1htmC1 CYS 14 H 0.00 0.22 0.10 -0.55 8.50 8.27 1htmC1 CYS 14 HA 0.00 0.15 0.95 -0.75 4.58 4.92 1htmC1 CYS 14 HB2 0.00 -0.02 0.17 -0.04 2.97 3.08 1htmC1 CYS 14 HB3 0.00 0.10 0.07 -0.04 2.97 3.10 1htmC1 LEU 15 H 0.00 0.14 -0.00 -0.55 8.37 7.96 1htmC1 LEU 15 HA 0.00 0.19 0.84 -0.75 4.35 4.62 1htmC1 LEU 15 HB2 0.00 -0.55 0.27 -0.04 1.64 1.32 1htmC1 LEU 15 HB3 0.00 0.04 0.11 -0.04 1.64 1.75 1htmC1 LEU 15 HG 0.00 0.05 0.04 -0.04 1.64 1.68 1htmC1 LEU 15 HD13 0.00 0.01 0.02 -0.04 0.93 0.92 1htmC1 LEU 15 HD23 0.00 -0.01 -0.15 -0.04 0.89 0.69 1htmC1 GLY 16 H 0.00 0.08 0.04 -0.55 8.43 8.01 1htmC1 GLY 16 HA2 0.00 0.25 0.64 -0.51 4.01 4.39 1htmC1 GLY 16 HA3 0.00 0.07 0.14 -0.51 4.01 3.71