============================================================================= 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 ============================================================================= 2bi6L16 THR 1 HA 0.00 -0.07 0.20 -0.75 4.39 3.77 2bi6L16 THR 1 HB 0.00 -0.03 0.06 -0.04 4.32 4.31 2bi6L16 THR 1 HG23 0.00 -0.01 0.08 -0.04 1.22 1.25 2bi6L16 ALA 2 H 0.00 0.05 0.07 -0.55 8.40 7.97 2bi6L16 ALA 2 HA 0.00 0.14 0.71 -0.75 4.34 4.44 2bi6L16 ALA 2 HB3 0.00 0.02 0.08 -0.04 1.41 1.46 2bi6L16 CYS 3 H 0.00 0.07 0.10 -0.55 8.50 8.11 2bi6L16 CYS 3 HA 0.00 0.13 0.47 -0.75 4.58 4.43 2bi6L16 CYS 3 HB2 0.00 -0.16 0.14 -0.04 2.97 2.91 2bi6L16 CYS 3 HB3 0.00 0.06 0.11 -0.04 2.97 3.09 2bi6L16 SER 4 H 0.00 0.11 0.14 -0.55 8.46 8.16 2bi6L16 SER 4 HA 0.00 0.18 0.54 -0.75 4.49 4.45 2bi6L16 SER 4 HB2 0.00 0.01 0.06 -0.04 3.95 3.98 2bi6L16 SER 4 HB3 0.00 0.04 0.08 -0.04 3.93 4.00 2bi6L16 GLU 5 H 0.00 -0.01 -0.15 -0.55 8.60 7.89 2bi6L16 GLU 5 HA 0.00 0.16 0.68 -0.75 4.29 4.38 2bi6L16 GLU 5 HB2 0.00 -0.03 0.05 -0.04 2.09 2.08 2bi6L16 GLU 5 HB3 0.00 -0.03 0.16 -0.04 1.99 2.09 2bi6L16 GLU 5 HG2 0.00 -0.02 -0.03 -0.04 2.34 2.26 2bi6L16 GLU 5 HG3 0.00 0.02 -0.22 -0.04 2.34 2.10 2bi6L16 CYS 6 H 0.00 0.29 0.06 -0.55 8.50 8.29 2bi6L16 CYS 6 HA 0.00 0.10 0.65 -0.75 4.58 4.58 2bi6L16 CYS 6 HB2 0.00 -0.02 0.03 -0.04 2.97 2.94 2bi6L16 CYS 6 HB3 0.00 -0.00 -0.05 -0.04 2.97 2.88 2bi6L16 VAL 7 H 0.00 0.20 0.05 -0.55 8.24 7.93 2bi6L16 VAL 7 HA 0.00 0.16 0.87 -0.75 4.13 4.40 2bi6L16 VAL 7 HB 0.00 -0.00 0.20 -0.04 2.12 2.28 2bi6L16 VAL 7 HG13 0.00 0.00 -0.05 -0.04 0.97 0.88 2bi6L16 VAL 7 HG23 0.00 0.03 -0.17 -0.04 0.95 0.77 2bi6L16 CYS 8 H 0.00 0.20 -0.16 -0.55 8.50 8.00 2bi6L16 CYS 8 HA 0.00 0.22 0.78 -0.75 4.58 4.82 2bi6L16 CYS 8 HB2 0.00 -0.02 0.13 -0.04 2.97 3.04 2bi6L16 CYS 8 HB3 0.00 0.02 0.04 -0.04 2.97 2.99 2bi6L16 PRO 9 HA 0.00 0.05 0.49 -0.51 4.44 4.47 2bi6L16 PRO 9 HB2 0.00 0.10 -0.12 -0.04 2.28 2.22 2bi6L16 PRO 9 HB3 0.00 0.01 0.03 -0.04 2.02 2.02 2bi6L16 PRO 9 HG2 0.00 0.05 -0.02 -0.04 2.03 2.03 2bi6L16 PRO 9 HG3 0.00 0.04 -0.03 -0.04 2.03 2.00 2bi6L16 PRO 9 HD2 0.00 0.16 -0.01 -0.04 3.68 3.80 2bi6L16 PRO 9 HD3 0.00 0.02 -0.38 -0.04 3.65 3.24 2bi6L16 LEU 10 H 0.00 0.11 0.14 -0.55 8.37 8.07 2bi6L16 LEU 10 HA 0.00 -0.00 0.32 -0.75 4.35 3.92 2bi6L16 LEU 10 HB2 0.00 0.00 0.05 -0.04 1.64 1.65 2bi6L16 LEU 10 HB3 0.00 0.02 0.15 -0.04 1.64 1.77 2bi6L16 LEU 10 HG 0.00 -0.04 0.12 -0.04 1.64 1.68 2bi6L16 LEU 10 HD13 0.00 0.00 0.02 -0.04 0.93 0.91 2bi6L16 LEU 10 HD23 0.00 0.01 0.08 -0.04 0.89 0.93 2bi6L16 ARG 11 H 0.00 0.11 0.17 -0.55 8.46 8.18 2bi6L16 ARG 11 HA 0.00 0.09 0.18 -0.75 4.34 3.85 2bi6L16 ARG 11 HB2 0.00 -0.00 0.08 -0.04 1.90 1.93 2bi6L16 ARG 11 HB3 0.00 0.05 0.11 -0.04 1.80 1.93 2bi6L16 ARG 11 HG2 0.00 0.01 0.05 -0.04 1.67 1.68 2bi6L16 ARG 11 HG3 0.00 -0.03 -0.00 -0.04 1.67 1.60 2bi6L16 ARG 11 HD2 0.00 0.00 0.02 -0.04 3.22 3.21 2bi6L16 ARG 11 HD3 0.00 -0.01 0.01 -0.04 3.22 3.17