============================================================================= 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 ============================================================================= 2bi6L13 THR 1 HA 0.00 -0.02 0.12 -0.75 4.39 3.73 2bi6L13 THR 1 HB 0.00 -0.02 0.11 -0.04 4.32 4.37 2bi6L13 THR 1 HG23 0.00 -0.01 -0.03 -0.04 1.22 1.13 2bi6L13 ALA 2 H 0.00 0.13 0.05 -0.55 8.40 8.03 2bi6L13 ALA 2 HA 0.00 0.07 0.71 -0.75 4.34 4.37 2bi6L13 ALA 2 HB3 0.00 0.00 0.05 -0.04 1.41 1.42 2bi6L13 CYS 3 H 0.00 0.11 0.15 -0.55 8.50 8.21 2bi6L13 CYS 3 HA 0.00 0.01 0.33 -0.75 4.58 4.16 2bi6L13 CYS 3 HB2 0.00 -0.13 0.04 -0.04 2.97 2.84 2bi6L13 CYS 3 HB3 0.00 0.05 0.14 -0.04 2.97 3.12 2bi6L13 SER 4 H 0.00 0.10 0.15 -0.55 8.46 8.17 2bi6L13 SER 4 HA 0.00 0.18 0.47 -0.75 4.49 4.38 2bi6L13 SER 4 HB2 0.00 0.00 0.16 -0.04 3.95 4.07 2bi6L13 SER 4 HB3 0.00 0.03 0.12 -0.04 3.93 4.04 2bi6L13 GLU 5 H 0.00 -0.04 -0.71 -0.55 8.60 7.30 2bi6L13 GLU 5 HA 0.00 0.05 0.37 -0.75 4.29 3.96 2bi6L13 GLU 5 HB2 0.00 -0.06 0.06 -0.04 2.09 2.05 2bi6L13 GLU 5 HB3 0.00 0.02 0.14 -0.04 1.99 2.11 2bi6L13 GLU 5 HG2 0.00 -0.00 -0.03 -0.04 2.34 2.26 2bi6L13 GLU 5 HG3 0.00 0.05 -0.12 -0.04 2.34 2.23 2bi6L13 CYS 6 H 0.00 0.37 0.26 -0.55 8.50 8.58 2bi6L13 CYS 6 HA 0.00 0.12 0.66 -0.75 4.58 4.61 2bi6L13 CYS 6 HB2 0.00 -0.05 0.18 -0.04 2.97 3.07 2bi6L13 CYS 6 HB3 0.00 -0.01 -0.01 -0.04 2.97 2.91 2bi6L13 VAL 7 H 0.00 0.28 0.07 -0.55 8.24 8.04 2bi6L13 VAL 7 HA 0.00 0.12 0.89 -0.75 4.13 4.39 2bi6L13 VAL 7 HB 0.00 0.02 0.14 -0.04 2.12 2.23 2bi6L13 VAL 7 HG13 0.00 -0.01 -0.06 -0.04 0.97 0.87 2bi6L13 VAL 7 HG23 0.00 0.01 -0.23 -0.04 0.95 0.69 2bi6L13 CYS 8 H 0.00 0.15 -0.05 -0.55 8.50 8.05 2bi6L13 CYS 8 HA 0.00 0.11 0.40 -0.75 4.58 4.34 2bi6L13 CYS 8 HB2 0.00 -0.02 0.11 -0.04 2.97 3.02 2bi6L13 CYS 8 HB3 0.00 0.13 0.04 -0.04 2.97 3.10 2bi6L13 PRO 9 HA 0.00 0.05 0.51 -0.51 4.44 4.50 2bi6L13 PRO 9 HB2 0.00 0.04 0.11 -0.04 2.28 2.38 2bi6L13 PRO 9 HB3 0.00 0.02 0.10 -0.04 2.02 2.10 2bi6L13 PRO 9 HG2 0.00 0.06 0.12 -0.04 2.03 2.17 2bi6L13 PRO 9 HG3 0.00 0.03 0.07 -0.04 2.03 2.10 2bi6L13 PRO 9 HD2 0.00 0.17 0.03 -0.04 3.68 3.84 2bi6L13 PRO 9 HD3 0.00 -0.01 0.06 -0.04 3.65 3.66 2bi6L13 LEU 10 H 0.00 0.20 0.06 -0.55 8.37 8.08 2bi6L13 LEU 10 HA 0.00 0.06 0.43 -0.75 4.35 4.09 2bi6L13 LEU 10 HB2 0.00 -0.04 -0.40 -0.04 1.64 1.16 2bi6L13 LEU 10 HB3 0.00 -0.02 0.12 -0.04 1.64 1.70 2bi6L13 LEU 10 HG 0.00 0.05 0.26 -0.04 1.64 1.91 2bi6L13 LEU 10 HD13 0.00 -0.02 -0.10 -0.04 0.93 0.77 2bi6L13 LEU 10 HD23 0.00 -0.02 -0.00 -0.04 0.89 0.83 2bi6L13 ARG 11 H 0.00 0.08 0.01 -0.55 8.46 8.00 2bi6L13 ARG 11 HA 0.00 0.18 0.42 -0.75 4.34 4.19 2bi6L13 ARG 11 HB2 0.00 0.04 0.08 -0.04 1.90 1.98 2bi6L13 ARG 11 HB3 0.00 -0.01 0.07 -0.04 1.80 1.82 2bi6L13 ARG 11 HG2 0.00 0.00 0.05 -0.04 1.67 1.68 2bi6L13 ARG 11 HG3 0.00 -0.00 0.05 -0.04 1.67 1.68 2bi6L13 ARG 11 HD2 0.00 0.01 0.02 -0.04 3.22 3.21 2bi6L13 ARG 11 HD3 0.00 0.01 0.02 -0.04 3.22 3.20