============================================================================= 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 ============================================================================= 2bi6L15 THR 1 HA 0.00 -0.08 0.22 -0.75 4.39 3.78 2bi6L15 THR 1 HB 0.00 -0.04 0.09 -0.04 4.32 4.33 2bi6L15 THR 1 HG23 0.00 -0.00 -0.17 -0.04 1.22 1.01 2bi6L15 ALA 2 H 0.00 0.06 0.10 -0.55 8.40 8.02 2bi6L15 ALA 2 HA 0.00 0.13 0.75 -0.75 4.34 4.47 2bi6L15 ALA 2 HB3 0.00 -0.01 0.06 -0.04 1.41 1.42 2bi6L15 CYS 3 H 0.00 0.05 0.10 -0.55 8.50 8.10 2bi6L15 CYS 3 HA 0.00 0.08 0.29 -0.75 4.58 4.20 2bi6L15 CYS 3 HB2 0.00 -0.20 0.15 -0.04 2.97 2.88 2bi6L15 CYS 3 HB3 0.00 0.06 0.13 -0.04 2.97 3.12 2bi6L15 SER 4 H 0.00 0.05 0.15 -0.55 8.46 8.12 2bi6L15 SER 4 HA 0.00 0.27 0.83 -0.75 4.49 4.83 2bi6L15 SER 4 HB2 0.00 0.03 0.11 -0.04 3.95 4.04 2bi6L15 SER 4 HB3 0.00 0.01 0.04 -0.04 3.93 3.94 2bi6L15 GLU 5 H 0.00 -0.04 -0.03 -0.55 8.60 7.99 2bi6L15 GLU 5 HA 0.00 0.22 0.77 -0.75 4.29 4.52 2bi6L15 GLU 5 HB2 0.00 -0.07 0.10 -0.04 2.09 2.08 2bi6L15 GLU 5 HB3 0.00 -0.00 0.20 -0.04 1.99 2.14 2bi6L15 GLU 5 HG2 0.00 0.08 -0.02 -0.04 2.34 2.36 2bi6L15 GLU 5 HG3 0.00 -0.00 -0.02 -0.04 2.34 2.28 2bi6L15 CYS 6 H 0.00 0.32 -0.19 -0.55 8.50 8.08 2bi6L15 CYS 6 HA 0.00 0.04 0.46 -0.75 4.58 4.32 2bi6L15 CYS 6 HB2 0.00 0.02 -0.08 -0.04 2.97 2.87 2bi6L15 CYS 6 HB3 0.00 0.04 -0.07 -0.04 2.97 2.90 2bi6L15 VAL 7 H 0.00 0.15 0.12 -0.55 8.24 7.96 2bi6L15 VAL 7 HA 0.00 0.12 0.79 -0.75 4.13 4.29 2bi6L15 VAL 7 HB 0.00 -0.01 0.21 -0.04 2.12 2.28 2bi6L15 VAL 7 HG13 0.00 -0.00 -0.09 -0.04 0.97 0.84 2bi6L15 VAL 7 HG23 0.00 0.01 -0.11 -0.04 0.95 0.82 2bi6L15 CYS 8 H 0.00 0.20 -0.06 -0.55 8.50 8.09 2bi6L15 CYS 8 HA 0.00 0.19 0.75 -0.75 4.58 4.76 2bi6L15 CYS 8 HB2 0.00 -0.02 0.13 -0.04 2.97 3.03 2bi6L15 CYS 8 HB3 0.00 0.02 0.05 -0.04 2.97 3.00 2bi6L15 PRO 9 HA 0.00 0.08 0.49 -0.51 4.44 4.50 2bi6L15 PRO 9 HB2 0.00 0.02 -0.10 -0.04 2.28 2.16 2bi6L15 PRO 9 HB3 0.00 0.04 0.04 -0.04 2.02 2.06 2bi6L15 PRO 9 HG2 0.00 0.02 0.02 -0.04 2.03 2.03 2bi6L15 PRO 9 HG3 0.00 0.04 -0.01 -0.04 2.03 2.03 2bi6L15 PRO 9 HD2 0.00 0.18 -0.01 -0.04 3.68 3.81 2bi6L15 PRO 9 HD3 0.00 -0.00 -0.29 -0.04 3.65 3.31 2bi6L15 LEU 10 H 0.00 0.13 0.08 -0.55 8.37 8.04 2bi6L15 LEU 10 HA 0.00 0.15 0.62 -0.75 4.35 4.37 2bi6L15 LEU 10 HB2 0.00 -0.04 0.17 -0.04 1.64 1.73 2bi6L15 LEU 10 HB3 0.00 0.01 0.25 -0.04 1.64 1.86 2bi6L15 LEU 10 HG 0.00 0.02 -0.02 -0.04 1.64 1.60 2bi6L15 LEU 10 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 2bi6L15 LEU 10 HD23 0.00 0.01 -0.03 -0.04 0.89 0.83 2bi6L15 ARG 11 H 0.00 0.34 -0.21 -0.55 8.46 8.04 2bi6L15 ARG 11 HA 0.00 0.07 0.15 -0.75 4.34 3.80 2bi6L15 ARG 11 HB2 0.00 0.01 0.03 -0.04 1.90 1.90 2bi6L15 ARG 11 HB3 0.00 0.02 0.01 -0.04 1.80 1.79 2bi6L15 ARG 11 HG2 0.00 0.02 0.02 -0.04 1.67 1.66 2bi6L15 ARG 11 HG3 0.00 -0.01 0.02 -0.04 1.67 1.64 2bi6L15 ARG 11 HD2 0.00 -0.00 -0.00 -0.04 3.22 3.18 2bi6L15 ARG 11 HD3 0.00 0.01 -0.02 -0.04 3.22 3.16