============================================================================= 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 ============================================================================= 2bi6L11 THR 1 HA 0.00 -0.03 0.14 -0.75 4.39 3.75 2bi6L11 THR 1 HB 0.00 -0.01 -0.19 -0.04 4.32 4.08 2bi6L11 THR 1 HG23 0.00 0.01 0.02 -0.04 1.22 1.21 2bi6L11 ALA 2 H 0.00 0.11 0.01 -0.55 8.40 7.98 2bi6L11 ALA 2 HA 0.00 0.12 0.62 -0.75 4.34 4.32 2bi6L11 ALA 2 HB3 0.00 0.00 0.13 -0.04 1.41 1.50 2bi6L11 CYS 3 H 0.00 0.30 -0.04 -0.55 8.50 8.21 2bi6L11 CYS 3 HA 0.00 0.22 0.90 -0.75 4.58 4.94 2bi6L11 CYS 3 HB2 0.00 -0.12 0.09 -0.04 2.97 2.89 2bi6L11 CYS 3 HB3 0.00 0.05 -0.04 -0.04 2.97 2.94 2bi6L11 SER 4 H 0.00 0.13 0.02 -0.55 8.46 8.06 2bi6L11 SER 4 HA 0.00 0.05 0.34 -0.75 4.49 4.13 2bi6L11 SER 4 HB2 0.00 0.13 0.31 -0.04 3.95 4.35 2bi6L11 SER 4 HB3 0.00 -0.08 -0.42 -0.04 3.93 3.39 2bi6L11 GLU 5 H 0.00 0.11 0.06 -0.55 8.60 8.22 2bi6L11 GLU 5 HA 0.00 0.15 0.68 -0.75 4.29 4.37 2bi6L11 GLU 5 HB2 0.00 -0.03 0.16 -0.04 2.09 2.18 2bi6L11 GLU 5 HB3 0.00 0.02 0.09 -0.04 1.99 2.06 2bi6L11 GLU 5 HG2 0.00 0.03 -0.04 -0.04 2.34 2.29 2bi6L11 GLU 5 HG3 0.00 -0.00 -0.00 -0.04 2.34 2.29 2bi6L11 CYS 6 H 0.00 0.30 0.13 -0.55 8.50 8.38 2bi6L11 CYS 6 HA 0.00 0.12 0.69 -0.75 4.58 4.63 2bi6L11 CYS 6 HB2 0.00 0.01 0.16 -0.04 2.97 3.10 2bi6L11 CYS 6 HB3 0.00 0.02 -0.04 -0.04 2.97 2.91 2bi6L11 VAL 7 H 0.00 0.23 0.12 -0.55 8.24 8.04 2bi6L11 VAL 7 HA 0.00 0.13 0.89 -0.75 4.13 4.40 2bi6L11 VAL 7 HB 0.00 0.02 0.21 -0.04 2.12 2.30 2bi6L11 VAL 7 HG13 0.00 -0.00 -0.06 -0.04 0.97 0.87 2bi6L11 VAL 7 HG23 0.00 0.03 -0.16 -0.04 0.95 0.78 2bi6L11 CYS 8 H 0.00 0.17 -0.06 -0.55 8.50 8.07 2bi6L11 CYS 8 HA 0.00 0.19 0.75 -0.75 4.58 4.76 2bi6L11 CYS 8 HB2 0.00 -0.03 0.13 -0.04 2.97 3.03 2bi6L11 CYS 8 HB3 0.00 0.02 0.11 -0.04 2.97 3.06 2bi6L11 PRO 9 HA 0.00 0.11 0.48 -0.51 4.44 4.52 2bi6L11 PRO 9 HB2 0.00 -0.01 -0.02 -0.04 2.28 2.20 2bi6L11 PRO 9 HB3 0.00 0.05 0.07 -0.04 2.02 2.10 2bi6L11 PRO 9 HG2 0.00 0.03 -0.03 -0.04 2.03 1.98 2bi6L11 PRO 9 HG3 0.00 0.05 -0.00 -0.04 2.03 2.04 2bi6L11 PRO 9 HD2 0.00 0.20 -0.05 -0.04 3.68 3.79 2bi6L11 PRO 9 HD3 0.00 -0.03 -0.21 -0.04 3.65 3.37 2bi6L11 LEU 10 H 0.00 0.13 0.05 -0.55 8.37 8.00 2bi6L11 LEU 10 HA 0.00 0.25 0.78 -0.75 4.35 4.63 2bi6L11 LEU 10 HB2 0.00 -0.04 0.17 -0.04 1.64 1.73 2bi6L11 LEU 10 HB3 0.00 -0.00 0.22 -0.04 1.64 1.82 2bi6L11 LEU 10 HG 0.00 -0.02 0.02 -0.04 1.64 1.60 2bi6L11 LEU 10 HD13 0.00 0.03 -0.01 -0.04 0.93 0.91 2bi6L11 LEU 10 HD23 0.00 0.01 -0.17 -0.04 0.89 0.70 2bi6L11 ARG 11 H 0.00 0.25 -0.47 -0.55 8.46 7.70 2bi6L11 ARG 11 HA 0.00 0.11 0.27 -0.75 4.34 3.97 2bi6L11 ARG 11 HB2 0.00 0.02 0.03 -0.04 1.90 1.91 2bi6L11 ARG 11 HB3 0.00 -0.02 -0.02 -0.04 1.80 1.72 2bi6L11 ARG 11 HG2 0.00 0.03 -0.04 -0.04 1.67 1.62 2bi6L11 ARG 11 HG3 0.00 0.01 -0.02 -0.04 1.67 1.62 2bi6L11 ARG 11 HD2 0.00 -0.00 -0.01 -0.04 3.22 3.17 2bi6L11 ARG 11 HD3 0.00 0.02 -0.01 -0.04 3.22 3.19