============================================================================= 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 ============================================================================= 2bi6L10 THR 1 HA 0.00 -0.04 0.12 -0.75 4.39 3.71 2bi6L10 THR 1 HB 0.00 0.00 0.13 -0.04 4.32 4.42 2bi6L10 THR 1 HG23 0.00 -0.01 -0.00 -0.04 1.22 1.16 2bi6L10 ALA 2 H 0.00 0.15 0.01 -0.55 8.40 8.01 2bi6L10 ALA 2 HA 0.00 0.16 0.67 -0.75 4.34 4.42 2bi6L10 ALA 2 HB3 0.00 -0.00 0.13 -0.04 1.41 1.50 2bi6L10 CYS 3 H 0.00 0.42 -0.03 -0.55 8.50 8.34 2bi6L10 CYS 3 HA 0.00 0.17 0.93 -0.75 4.58 4.93 2bi6L10 CYS 3 HB2 0.00 -0.14 -0.07 -0.04 2.97 2.72 2bi6L10 CYS 3 HB3 0.00 0.05 -0.08 -0.04 2.97 2.90 2bi6L10 SER 4 H 0.00 0.20 0.10 -0.55 8.46 8.22 2bi6L10 SER 4 HA 0.00 0.10 0.37 -0.75 4.49 4.20 2bi6L10 SER 4 HB2 0.00 0.03 0.13 -0.04 3.95 4.06 2bi6L10 SER 4 HB3 0.00 0.00 0.14 -0.04 3.93 4.03 2bi6L10 GLU 5 H 0.00 -0.04 -0.76 -0.55 8.60 7.25 2bi6L10 GLU 5 HA 0.00 0.15 0.51 -0.75 4.29 4.20 2bi6L10 GLU 5 HB2 0.00 -0.07 0.03 -0.04 2.09 2.01 2bi6L10 GLU 5 HB3 0.00 0.01 0.16 -0.04 1.99 2.12 2bi6L10 GLU 5 HG2 0.00 0.04 -0.02 -0.04 2.34 2.32 2bi6L10 GLU 5 HG3 0.00 -0.02 -0.00 -0.04 2.34 2.28 2bi6L10 CYS 6 H 0.00 0.40 -0.61 -0.55 8.50 7.74 2bi6L10 CYS 6 HA 0.00 0.04 0.50 -0.75 4.58 4.36 2bi6L10 CYS 6 HB2 0.00 -0.01 -0.03 -0.04 2.97 2.89 2bi6L10 CYS 6 HB3 0.00 0.07 0.06 -0.04 2.97 3.06 2bi6L10 VAL 7 H 0.00 0.20 0.18 -0.55 8.24 8.07 2bi6L10 VAL 7 HA 0.00 0.11 0.81 -0.75 4.13 4.29 2bi6L10 VAL 7 HB 0.00 -0.01 0.19 -0.04 2.12 2.26 2bi6L10 VAL 7 HG13 0.00 -0.01 -0.04 -0.04 0.97 0.88 2bi6L10 VAL 7 HG23 0.00 0.00 -0.14 -0.04 0.95 0.77 2bi6L10 CYS 8 H 0.00 0.17 -0.05 -0.55 8.50 8.07 2bi6L10 CYS 8 HA 0.00 0.09 0.45 -0.75 4.58 4.37 2bi6L10 CYS 8 HB2 0.00 -0.04 0.10 -0.04 2.97 2.99 2bi6L10 CYS 8 HB3 0.00 0.12 0.06 -0.04 2.97 3.10 2bi6L10 PRO 9 HA 0.00 0.09 0.51 -0.51 4.44 4.53 2bi6L10 PRO 9 HB2 0.00 0.07 -0.13 -0.04 2.28 2.18 2bi6L10 PRO 9 HB3 0.00 0.04 0.06 -0.04 2.02 2.08 2bi6L10 PRO 9 HG2 0.00 0.03 0.01 -0.04 2.03 2.04 2bi6L10 PRO 9 HG3 0.00 0.05 0.02 -0.04 2.03 2.06 2bi6L10 PRO 9 HD2 0.00 0.14 0.10 -0.04 3.68 3.88 2bi6L10 PRO 9 HD3 0.00 0.05 0.04 -0.04 3.65 3.70 2bi6L10 LEU 10 H 0.00 0.13 0.12 -0.55 8.37 8.08 2bi6L10 LEU 10 HA 0.00 0.07 0.46 -0.75 4.35 4.13 2bi6L10 LEU 10 HB2 0.00 0.03 0.14 -0.04 1.64 1.77 2bi6L10 LEU 10 HB3 0.00 0.00 0.23 -0.04 1.64 1.83 2bi6L10 LEU 10 HG 0.00 -0.04 -0.17 -0.04 1.64 1.39 2bi6L10 LEU 10 HD13 0.00 0.01 0.00 -0.04 0.93 0.90 2bi6L10 LEU 10 HD23 0.00 0.00 0.01 -0.04 0.89 0.87 2bi6L10 ARG 11 H 0.00 0.31 0.16 -0.55 8.46 8.38 2bi6L10 ARG 11 HA 0.00 0.07 0.14 -0.75 4.34 3.80 2bi6L10 ARG 11 HB2 0.00 -0.00 0.06 -0.04 1.90 1.91 2bi6L10 ARG 11 HB3 0.00 0.06 0.07 -0.04 1.80 1.89 2bi6L10 ARG 11 HG2 0.00 0.03 0.06 -0.04 1.67 1.72 2bi6L10 ARG 11 HG3 0.00 -0.04 0.02 -0.04 1.67 1.61 2bi6L10 ARG 11 HD2 0.00 0.00 0.02 -0.04 3.22 3.20 2bi6L10 ARG 11 HD3 0.00 -0.01 0.01 -0.04 3.22 3.18