============================================================================= 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 ============================================================================= 2bi6L12 THR 1 HA 0.00 -0.03 0.13 -0.75 4.39 3.74 2bi6L12 THR 1 HB 0.00 -0.03 -0.01 -0.04 4.32 4.23 2bi6L12 THR 1 HG23 0.00 0.01 0.01 -0.04 1.22 1.20 2bi6L12 ALA 2 H 0.00 0.11 0.02 -0.55 8.40 7.99 2bi6L12 ALA 2 HA 0.00 0.07 0.56 -0.75 4.34 4.22 2bi6L12 ALA 2 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 2bi6L12 CYS 3 H 0.00 0.23 0.07 -0.55 8.50 8.25 2bi6L12 CYS 3 HA 0.00 0.23 0.91 -0.75 4.58 4.97 2bi6L12 CYS 3 HB2 0.00 -0.06 0.01 -0.04 2.97 2.87 2bi6L12 CYS 3 HB3 0.00 0.05 -0.05 -0.04 2.97 2.93 2bi6L12 SER 4 H 0.00 0.08 0.08 -0.55 8.46 8.07 2bi6L12 SER 4 HA 0.00 0.05 0.33 -0.75 4.49 4.11 2bi6L12 SER 4 HB2 0.00 -0.03 -0.03 -0.04 3.95 3.85 2bi6L12 SER 4 HB3 0.00 0.12 0.33 -0.04 3.93 4.34 2bi6L12 GLU 5 H 0.00 0.08 0.06 -0.55 8.60 8.19 2bi6L12 GLU 5 HA 0.00 0.22 0.88 -0.75 4.29 4.63 2bi6L12 GLU 5 HB2 0.00 -0.05 0.13 -0.04 2.09 2.13 2bi6L12 GLU 5 HB3 0.00 0.03 0.16 -0.04 1.99 2.14 2bi6L12 GLU 5 HG2 0.00 0.05 -0.02 -0.04 2.34 2.32 2bi6L12 GLU 5 HG3 0.00 -0.01 -0.01 -0.04 2.34 2.27 2bi6L12 CYS 6 H 0.00 0.25 -0.04 -0.55 8.50 8.16 2bi6L12 CYS 6 HA 0.00 0.10 0.53 -0.75 4.58 4.46 2bi6L12 CYS 6 HB2 0.00 0.02 -0.02 -0.04 2.97 2.93 2bi6L12 CYS 6 HB3 0.00 -0.01 0.03 -0.04 2.97 2.95 2bi6L12 VAL 7 H 0.00 0.21 0.10 -0.55 8.24 8.00 2bi6L12 VAL 7 HA 0.00 0.11 0.83 -0.75 4.13 4.32 2bi6L12 VAL 7 HB 0.00 0.01 0.16 -0.04 2.12 2.24 2bi6L12 VAL 7 HG13 0.00 -0.01 -0.05 -0.04 0.97 0.87 2bi6L12 VAL 7 HG23 0.00 0.05 -0.18 -0.04 0.95 0.78 2bi6L12 CYS 8 H 0.00 0.14 -0.10 -0.55 8.50 8.00 2bi6L12 CYS 8 HA 0.00 0.20 0.70 -0.75 4.58 4.73 2bi6L12 CYS 8 HB2 0.00 -0.00 0.16 -0.04 2.97 3.09 2bi6L12 CYS 8 HB3 0.00 0.06 0.04 -0.04 2.97 3.03 2bi6L12 PRO 9 HA 0.00 0.04 0.51 -0.51 4.44 4.48 2bi6L12 PRO 9 HB2 0.00 0.02 0.00 -0.04 2.28 2.26 2bi6L12 PRO 9 HB3 0.00 0.02 0.07 -0.04 2.02 2.07 2bi6L12 PRO 9 HG2 0.00 0.05 0.08 -0.04 2.03 2.12 2bi6L12 PRO 9 HG3 0.00 0.04 0.03 -0.04 2.03 2.05 2bi6L12 PRO 9 HD2 0.00 0.19 0.00 -0.04 3.68 3.83 2bi6L12 PRO 9 HD3 0.00 -0.01 -0.22 -0.04 3.65 3.38 2bi6L12 LEU 10 H 0.00 0.13 0.02 -0.55 8.37 7.98 2bi6L12 LEU 10 HA 0.00 -0.03 0.34 -0.75 4.35 3.90 2bi6L12 LEU 10 HB2 0.00 0.07 -0.64 -0.04 1.64 1.04 2bi6L12 LEU 10 HB3 0.00 -0.04 0.07 -0.04 1.64 1.62 2bi6L12 LEU 10 HG 0.00 -0.08 0.15 -0.04 1.64 1.67 2bi6L12 LEU 10 HD13 0.00 -0.03 0.04 -0.04 0.93 0.90 2bi6L12 LEU 10 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.81 2bi6L12 ARG 11 H 0.00 0.13 0.05 -0.55 8.46 8.09 2bi6L12 ARG 11 HA 0.00 0.09 0.21 -0.75 4.34 3.88 2bi6L12 ARG 11 HB2 0.00 0.04 0.08 -0.04 1.90 1.98 2bi6L12 ARG 11 HB3 0.00 -0.00 0.10 -0.04 1.80 1.86 2bi6L12 ARG 11 HG2 0.00 0.00 0.05 -0.04 1.67 1.69 2bi6L12 ARG 11 HG3 0.00 -0.02 -0.01 -0.04 1.67 1.60 2bi6L12 ARG 11 HD2 0.00 0.00 0.02 -0.04 3.22 3.20 2bi6L12 ARG 11 HD3 0.00 0.01 0.00 -0.04 3.22 3.19