============================================================================= 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 ============================================================================= 2bi6L5 THR 1 HA 0.00 -0.08 0.14 -0.75 4.39 3.69 2bi6L5 THR 1 HB 0.00 0.00 0.01 -0.04 4.32 4.29 2bi6L5 THR 1 HG23 0.00 0.00 -0.28 -0.04 1.22 0.90 2bi6L5 ALA 2 H 0.00 0.03 0.05 -0.55 8.40 7.93 2bi6L5 ALA 2 HA 0.00 0.03 0.33 -0.75 4.34 3.94 2bi6L5 ALA 2 HB3 0.00 -0.03 0.10 -0.04 1.41 1.44 2bi6L5 CYS 3 H 0.00 -0.03 -0.10 -0.55 8.50 7.83 2bi6L5 CYS 3 HA 0.00 -0.00 0.35 -0.75 4.58 4.17 2bi6L5 CYS 3 HB2 0.00 -0.08 0.04 -0.04 2.97 2.89 2bi6L5 CYS 3 HB3 0.00 0.01 0.08 -0.04 2.97 3.01 2bi6L5 SER 4 H 0.00 0.06 0.17 -0.55 8.46 8.14 2bi6L5 SER 4 HA 0.00 0.25 0.52 -0.75 4.49 4.51 2bi6L5 SER 4 HB2 0.00 -0.06 0.09 -0.04 3.95 3.94 2bi6L5 SER 4 HB3 0.00 0.01 0.13 -0.04 3.93 4.03 2bi6L5 GLU 5 H 0.00 -0.05 -0.48 -0.55 8.60 7.52 2bi6L5 GLU 5 HA 0.00 0.17 0.54 -0.75 4.29 4.24 2bi6L5 GLU 5 HB2 0.00 -0.09 0.06 -0.04 2.09 2.02 2bi6L5 GLU 5 HB3 0.00 0.01 0.15 -0.04 1.99 2.11 2bi6L5 GLU 5 HG2 0.00 0.00 -0.08 -0.04 2.34 2.23 2bi6L5 GLU 5 HG3 0.00 -0.03 -0.00 -0.04 2.34 2.27 2bi6L5 CYS 6 H 0.00 0.42 -0.54 -0.55 8.50 7.83 2bi6L5 CYS 6 HA 0.00 -0.02 0.38 -0.75 4.58 4.18 2bi6L5 CYS 6 HB2 0.00 -0.04 -0.08 -0.04 2.97 2.81 2bi6L5 CYS 6 HB3 0.00 0.28 0.01 -0.04 2.97 3.21 2bi6L5 VAL 7 H 0.00 0.14 0.15 -0.55 8.24 7.98 2bi6L5 VAL 7 HA 0.00 0.11 0.79 -0.75 4.13 4.28 2bi6L5 VAL 7 HB 0.00 -0.02 0.20 -0.04 2.12 2.26 2bi6L5 VAL 7 HG13 0.00 -0.01 -0.05 -0.04 0.97 0.87 2bi6L5 VAL 7 HG23 0.00 0.03 -0.06 -0.04 0.95 0.88 2bi6L5 CYS 8 H 0.00 0.17 -0.04 -0.55 8.50 8.09 2bi6L5 CYS 8 HA 0.00 0.14 0.63 -0.75 4.58 4.60 2bi6L5 CYS 8 HB2 0.00 -0.04 0.16 -0.04 2.97 3.04 2bi6L5 CYS 8 HB3 0.00 0.04 0.03 -0.04 2.97 3.00 2bi6L5 PRO 9 HA 0.00 0.10 0.50 -0.51 4.44 4.53 2bi6L5 PRO 9 HB2 0.00 0.01 -0.08 -0.04 2.28 2.17 2bi6L5 PRO 9 HB3 0.00 0.05 0.06 -0.04 2.02 2.09 2bi6L5 PRO 9 HG2 0.00 0.02 0.03 -0.04 2.03 2.04 2bi6L5 PRO 9 HG3 0.00 0.06 0.02 -0.04 2.03 2.06 2bi6L5 PRO 9 HD2 0.00 0.16 0.02 -0.04 3.68 3.83 2bi6L5 PRO 9 HD3 0.00 0.03 -0.12 -0.04 3.65 3.52 2bi6L5 LEU 10 H 0.00 0.16 0.09 -0.55 8.37 8.06 2bi6L5 LEU 10 HA 0.00 0.16 0.59 -0.75 4.35 4.34 2bi6L5 LEU 10 HB2 0.00 0.05 0.10 -0.04 1.64 1.75 2bi6L5 LEU 10 HB3 0.00 -0.01 0.21 -0.04 1.64 1.80 2bi6L5 LEU 10 HG 0.00 -0.03 -0.05 -0.04 1.64 1.52 2bi6L5 LEU 10 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 2bi6L5 LEU 10 HD23 0.00 0.00 0.08 -0.04 0.89 0.93 2bi6L5 ARG 11 H 0.00 0.47 -0.28 -0.55 8.46 8.09 2bi6L5 ARG 11 HA 0.00 0.06 0.13 -0.75 4.34 3.77 2bi6L5 ARG 11 HB2 0.00 0.00 0.03 -0.04 1.90 1.90 2bi6L5 ARG 11 HB3 0.00 0.02 0.01 -0.04 1.80 1.78 2bi6L5 ARG 11 HG2 0.00 0.05 0.02 -0.04 1.67 1.70 2bi6L5 ARG 11 HG3 0.00 -0.02 -0.02 -0.04 1.67 1.59 2bi6L5 ARG 11 HD2 0.00 -0.01 0.01 -0.04 3.22 3.18 2bi6L5 ARG 11 HD3 0.00 -0.00 -0.00 -0.04 3.22 3.18