============================================================================= 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 ============================================================================= 2bi6L14 THR 1 HA 0.00 -0.13 0.16 -0.75 4.39 3.66 2bi6L14 THR 1 HB 0.00 -0.03 0.01 -0.04 4.32 4.25 2bi6L14 THR 1 HG23 0.00 0.02 -0.03 -0.04 1.22 1.17 2bi6L14 ALA 2 H 0.00 0.01 -0.03 -0.55 8.40 7.83 2bi6L14 ALA 2 HA 0.00 0.16 0.55 -0.75 4.34 4.29 2bi6L14 ALA 2 HB3 0.00 -0.01 0.11 -0.04 1.41 1.47 2bi6L14 CYS 3 H 0.00 0.00 -0.01 -0.55 8.50 7.94 2bi6L14 CYS 3 HA 0.00 0.30 0.90 -0.75 4.58 5.03 2bi6L14 CYS 3 HB2 0.00 -0.06 0.13 -0.04 2.97 3.00 2bi6L14 CYS 3 HB3 0.00 0.10 0.03 -0.04 2.97 3.05 2bi6L14 SER 4 H 0.00 0.06 0.11 -0.55 8.46 8.08 2bi6L14 SER 4 HA 0.00 0.06 0.35 -0.75 4.49 4.15 2bi6L14 SER 4 HB2 0.00 -0.02 0.02 -0.04 3.95 3.90 2bi6L14 SER 4 HB3 0.00 0.28 0.19 -0.04 3.93 4.37 2bi6L14 GLU 5 H 0.00 0.06 0.15 -0.55 8.60 8.26 2bi6L14 GLU 5 HA 0.00 0.21 0.96 -0.75 4.29 4.70 2bi6L14 GLU 5 HB2 0.00 -0.04 0.11 -0.04 2.09 2.12 2bi6L14 GLU 5 HB3 0.00 0.03 -0.03 -0.04 1.99 1.95 2bi6L14 GLU 5 HG2 0.00 0.00 -0.02 -0.04 2.34 2.28 2bi6L14 GLU 5 HG3 0.00 0.05 0.05 -0.04 2.34 2.40 2bi6L14 CYS 6 H 0.00 0.22 0.14 -0.55 8.50 8.31 2bi6L14 CYS 6 HA 0.00 0.15 0.87 -0.75 4.58 4.84 2bi6L14 CYS 6 HB2 0.00 0.01 0.01 -0.04 2.97 2.95 2bi6L14 CYS 6 HB3 0.00 0.04 0.00 -0.04 2.97 2.97 2bi6L14 VAL 7 H 0.00 0.20 0.13 -0.55 8.24 8.02 2bi6L14 VAL 7 HA 0.00 0.15 0.94 -0.75 4.13 4.46 2bi6L14 VAL 7 HB 0.00 0.00 0.14 -0.04 2.12 2.22 2bi6L14 VAL 7 HG13 0.00 -0.01 -0.05 -0.04 0.97 0.87 2bi6L14 VAL 7 HG23 0.00 0.01 -0.20 -0.04 0.95 0.72 2bi6L14 CYS 8 H 0.00 0.14 -0.03 -0.55 8.50 8.05 2bi6L14 CYS 8 HA 0.00 0.12 0.44 -0.75 4.58 4.38 2bi6L14 CYS 8 HB2 0.00 -0.00 0.13 -0.04 2.97 3.06 2bi6L14 CYS 8 HB3 0.00 0.11 0.07 -0.04 2.97 3.10 2bi6L14 PRO 9 HA 0.00 0.06 0.51 -0.51 4.44 4.50 2bi6L14 PRO 9 HB2 0.00 0.03 0.02 -0.04 2.28 2.29 2bi6L14 PRO 9 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 2bi6L14 PRO 9 HG2 0.00 0.06 0.11 -0.04 2.03 2.16 2bi6L14 PRO 9 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 2bi6L14 PRO 9 HD2 0.00 0.17 0.06 -0.04 3.68 3.87 2bi6L14 PRO 9 HD3 0.00 -0.03 0.07 -0.04 3.65 3.65 2bi6L14 LEU 10 H 0.00 0.17 0.04 -0.55 8.37 8.03 2bi6L14 LEU 10 HA 0.00 -0.01 0.40 -0.75 4.35 3.99 2bi6L14 LEU 10 HB2 0.00 0.03 -0.59 -0.04 1.64 1.03 2bi6L14 LEU 10 HB3 0.00 -0.02 0.05 -0.04 1.64 1.63 2bi6L14 LEU 10 HG 0.00 0.18 0.21 -0.04 1.64 1.98 2bi6L14 LEU 10 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.85 2bi6L14 LEU 10 HD23 0.00 -0.04 -0.02 -0.04 0.89 0.79 2bi6L14 ARG 11 H 0.00 0.14 0.03 -0.55 8.46 8.08 2bi6L14 ARG 11 HA 0.00 0.11 0.25 -0.75 4.34 3.95 2bi6L14 ARG 11 HB2 0.00 0.04 0.08 -0.04 1.90 1.98 2bi6L14 ARG 11 HB3 0.00 0.01 0.08 -0.04 1.80 1.85 2bi6L14 ARG 11 HG2 0.00 -0.06 0.07 -0.04 1.67 1.64 2bi6L14 ARG 11 HG3 0.00 0.04 0.03 -0.04 1.67 1.70 2bi6L14 ARG 11 HD2 0.00 0.02 0.02 -0.04 3.22 3.22 2bi6L14 ARG 11 HD3 0.00 0.03 0.03 -0.04 3.22 3.23