============================================================================= 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 ============================================================================= 2bi6L18 THR 1 HA 0.00 -0.13 0.20 -0.75 4.39 3.70 2bi6L18 THR 1 HB 0.00 -0.04 0.06 -0.04 4.32 4.30 2bi6L18 THR 1 HG23 0.00 -0.00 0.11 -0.04 1.22 1.28 2bi6L18 ALA 2 H 0.00 0.02 0.03 -0.55 8.40 7.90 2bi6L18 ALA 2 HA 0.00 0.08 0.36 -0.75 4.34 4.02 2bi6L18 ALA 2 HB3 0.00 0.02 0.16 -0.04 1.41 1.54 2bi6L18 CYS 3 H 0.00 0.12 0.14 -0.55 8.50 8.21 2bi6L18 CYS 3 HA 0.00 0.27 0.91 -0.75 4.58 5.01 2bi6L18 CYS 3 HB2 0.00 -0.18 -0.01 -0.04 2.97 2.74 2bi6L18 CYS 3 HB3 0.00 0.11 0.04 -0.04 2.97 3.07 2bi6L18 SER 4 H 0.00 0.22 0.10 -0.55 8.46 8.23 2bi6L18 SER 4 HA 0.00 0.14 0.55 -0.75 4.49 4.43 2bi6L18 SER 4 HB2 0.00 0.01 0.05 -0.04 3.95 3.98 2bi6L18 SER 4 HB3 0.00 0.02 0.16 -0.04 3.93 4.07 2bi6L18 GLU 5 H 0.00 0.00 -0.65 -0.55 8.60 7.40 2bi6L18 GLU 5 HA 0.00 0.23 0.72 -0.75 4.29 4.48 2bi6L18 GLU 5 HB2 0.00 -0.04 0.00 -0.04 2.09 2.01 2bi6L18 GLU 5 HB3 0.00 -0.01 0.10 -0.04 1.99 2.04 2bi6L18 GLU 5 HG2 0.00 -0.02 0.04 -0.04 2.34 2.32 2bi6L18 GLU 5 HG3 0.00 0.08 -0.02 -0.04 2.34 2.36 2bi6L18 CYS 6 H 0.00 0.23 -0.52 -0.55 8.50 7.65 2bi6L18 CYS 6 HA 0.00 0.01 0.40 -0.75 4.58 4.23 2bi6L18 CYS 6 HB2 0.00 0.00 -0.04 -0.04 2.97 2.89 2bi6L18 CYS 6 HB3 0.00 0.03 0.04 -0.04 2.97 3.01 2bi6L18 VAL 7 H 0.00 0.16 0.15 -0.55 8.24 8.00 2bi6L18 VAL 7 HA 0.00 0.14 0.89 -0.75 4.13 4.41 2bi6L18 VAL 7 HB 0.00 -0.02 0.17 -0.04 2.12 2.23 2bi6L18 VAL 7 HG13 0.00 -0.01 -0.06 -0.04 0.97 0.86 2bi6L18 VAL 7 HG23 0.00 0.08 -0.17 -0.04 0.95 0.82 2bi6L18 CYS 8 H 0.00 0.17 -0.10 -0.55 8.50 8.02 2bi6L18 CYS 8 HA 0.00 0.12 0.46 -0.75 4.58 4.41 2bi6L18 CYS 8 HB2 0.00 -0.03 0.07 -0.04 2.97 2.96 2bi6L18 CYS 8 HB3 0.00 0.12 0.04 -0.04 2.97 3.09 2bi6L18 PRO 9 HA 0.00 0.09 0.48 -0.51 4.44 4.50 2bi6L18 PRO 9 HB2 0.00 0.04 0.03 -0.04 2.28 2.31 2bi6L18 PRO 9 HB3 0.00 0.03 0.06 -0.04 2.02 2.07 2bi6L18 PRO 9 HG2 0.00 0.03 0.09 -0.04 2.03 2.11 2bi6L18 PRO 9 HG3 0.00 0.05 0.04 -0.04 2.03 2.08 2bi6L18 PRO 9 HD2 0.00 0.14 0.05 -0.04 3.68 3.83 2bi6L18 PRO 9 HD3 0.00 0.07 -0.03 -0.04 3.65 3.66 2bi6L18 LEU 10 H 0.00 0.24 0.19 -0.55 8.37 8.25 2bi6L18 LEU 10 HA 0.00 -0.00 0.31 -0.75 4.35 3.90 2bi6L18 LEU 10 HB2 0.00 0.03 0.15 -0.04 1.64 1.78 2bi6L18 LEU 10 HB3 0.00 -0.03 0.20 -0.04 1.64 1.77 2bi6L18 LEU 10 HG 0.00 0.10 -0.17 -0.04 1.64 1.54 2bi6L18 LEU 10 HD13 0.00 -0.01 -0.00 -0.04 0.93 0.88 2bi6L18 LEU 10 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 2bi6L18 ARG 11 H 0.00 0.11 0.21 -0.55 8.46 8.23 2bi6L18 ARG 11 HA 0.00 0.07 0.15 -0.75 4.34 3.80 2bi6L18 ARG 11 HB2 0.00 -0.00 0.08 -0.04 1.90 1.93 2bi6L18 ARG 11 HB3 0.00 0.03 0.10 -0.04 1.80 1.89 2bi6L18 ARG 11 HG2 0.00 -0.09 0.07 -0.04 1.67 1.61 2bi6L18 ARG 11 HG3 0.00 -0.00 0.03 -0.04 1.67 1.66 2bi6L18 ARG 11 HD2 0.00 -0.02 0.04 -0.04 3.22 3.20 2bi6L18 ARG 11 HD3 0.00 -0.01 0.04 -0.04 3.22 3.20