============================================================================= 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 ============================================================================= 2bi6L9 THR 1 HA 0.00 -0.01 0.15 -0.75 4.39 3.77 2bi6L9 THR 1 HB 0.00 -0.02 0.06 -0.04 4.32 4.32 2bi6L9 THR 1 HG23 0.00 -0.01 0.02 -0.04 1.22 1.19 2bi6L9 ALA 2 H 0.00 0.10 0.10 -0.55 8.40 8.05 2bi6L9 ALA 2 HA 0.00 0.05 0.61 -0.75 4.34 4.25 2bi6L9 ALA 2 HB3 0.00 0.00 0.09 -0.04 1.41 1.46 2bi6L9 CYS 3 H 0.00 0.05 0.13 -0.55 8.50 8.13 2bi6L9 CYS 3 HA 0.00 0.12 0.36 -0.75 4.58 4.31 2bi6L9 CYS 3 HB2 0.00 -0.15 0.16 -0.04 2.97 2.94 2bi6L9 CYS 3 HB3 0.00 0.09 0.12 -0.04 2.97 3.14 2bi6L9 SER 4 H 0.00 0.12 0.15 -0.55 8.46 8.18 2bi6L9 SER 4 HA 0.00 0.25 0.82 -0.75 4.49 4.81 2bi6L9 SER 4 HB2 0.00 -0.03 0.09 -0.04 3.95 3.97 2bi6L9 SER 4 HB3 0.00 0.01 0.12 -0.04 3.93 4.03 2bi6L9 GLU 5 H 0.00 -0.00 -0.13 -0.55 8.60 7.92 2bi6L9 GLU 5 HA 0.00 0.24 0.70 -0.75 4.29 4.47 2bi6L9 GLU 5 HB2 0.00 -0.05 0.06 -0.04 2.09 2.06 2bi6L9 GLU 5 HB3 0.00 -0.01 0.15 -0.04 1.99 2.09 2bi6L9 GLU 5 HG2 0.00 -0.01 0.04 -0.04 2.34 2.32 2bi6L9 GLU 5 HG3 0.00 0.08 -0.00 -0.04 2.34 2.37 2bi6L9 CYS 6 H 0.00 0.25 -0.62 -0.55 8.50 7.59 2bi6L9 CYS 6 HA 0.00 -0.00 0.34 -0.75 4.58 4.16 2bi6L9 CYS 6 HB2 0.00 0.02 -0.07 -0.04 2.97 2.88 2bi6L9 CYS 6 HB3 0.00 0.03 -0.03 -0.04 2.97 2.93 2bi6L9 VAL 7 H 0.00 0.15 0.16 -0.55 8.24 8.00 2bi6L9 VAL 7 HA 0.00 0.14 0.89 -0.75 4.13 4.40 2bi6L9 VAL 7 HB 0.00 -0.02 0.18 -0.04 2.12 2.23 2bi6L9 VAL 7 HG13 0.00 -0.01 -0.06 -0.04 0.97 0.87 2bi6L9 VAL 7 HG23 0.00 0.03 -0.14 -0.04 0.95 0.80 2bi6L9 CYS 8 H 0.00 0.18 -0.10 -0.55 8.50 8.03 2bi6L9 CYS 8 HA 0.00 0.11 0.44 -0.75 4.58 4.38 2bi6L9 CYS 8 HB2 0.00 -0.03 -0.01 -0.04 2.97 2.89 2bi6L9 CYS 8 HB3 0.00 0.11 0.07 -0.04 2.97 3.10 2bi6L9 PRO 9 HA 0.00 0.08 0.49 -0.51 4.44 4.49 2bi6L9 PRO 9 HB2 0.00 0.03 0.01 -0.04 2.28 2.27 2bi6L9 PRO 9 HB3 0.00 0.03 0.06 -0.04 2.02 2.07 2bi6L9 PRO 9 HG2 0.00 0.03 0.11 -0.04 2.03 2.13 2bi6L9 PRO 9 HG3 0.00 0.04 0.05 -0.04 2.03 2.08 2bi6L9 PRO 9 HD2 0.00 0.14 0.10 -0.04 3.68 3.88 2bi6L9 PRO 9 HD3 0.00 0.10 0.01 -0.04 3.65 3.72 2bi6L9 LEU 10 H 0.00 0.20 0.18 -0.55 8.37 8.20 2bi6L9 LEU 10 HA 0.00 0.05 0.45 -0.75 4.35 4.10 2bi6L9 LEU 10 HB2 0.00 0.03 0.15 -0.04 1.64 1.78 2bi6L9 LEU 10 HB3 0.00 -0.03 0.20 -0.04 1.64 1.77 2bi6L9 LEU 10 HG 0.00 0.03 0.01 -0.04 1.64 1.64 2bi6L9 LEU 10 HD13 0.00 -0.01 -0.00 -0.04 0.93 0.88 2bi6L9 LEU 10 HD23 0.00 0.01 -0.06 -0.04 0.89 0.80 2bi6L9 ARG 11 H 0.00 0.21 0.16 -0.55 8.46 8.27 2bi6L9 ARG 11 HA 0.00 0.14 0.35 -0.75 4.34 4.07 2bi6L9 ARG 11 HB2 0.00 -0.00 0.05 -0.04 1.90 1.91 2bi6L9 ARG 11 HB3 0.00 0.07 0.05 -0.04 1.80 1.88 2bi6L9 ARG 11 HG2 0.00 0.01 0.05 -0.04 1.67 1.69 2bi6L9 ARG 11 HG3 0.00 -0.03 0.08 -0.04 1.67 1.69 2bi6L9 ARG 11 HD2 0.00 -0.01 0.02 -0.04 3.22 3.19 2bi6L9 ARG 11 HD3 0.00 -0.00 0.01 -0.04 3.22 3.19