============================================================================= 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 ============================================================================= 2bi6L17 THR 1 HA 0.00 0.03 0.16 -0.75 4.39 3.83 2bi6L17 THR 1 HB 0.00 -0.19 -0.03 -0.04 4.32 4.06 2bi6L17 THR 1 HG23 0.00 0.03 0.07 -0.04 1.22 1.28 2bi6L17 ALA 2 H 0.00 0.15 0.09 -0.55 8.40 8.09 2bi6L17 ALA 2 HA 0.00 0.11 0.38 -0.75 4.34 4.08 2bi6L17 ALA 2 HB3 0.00 0.01 0.08 -0.04 1.41 1.46 2bi6L17 CYS 3 H 0.00 -0.01 -0.69 -0.55 8.50 7.25 2bi6L17 CYS 3 HA 0.00 0.04 0.28 -0.75 4.58 4.15 2bi6L17 CYS 3 HB2 0.00 -0.01 -0.06 -0.04 2.97 2.86 2bi6L17 CYS 3 HB3 0.00 0.01 0.03 -0.04 2.97 2.97 2bi6L17 SER 4 H 0.00 0.36 -0.54 -0.55 8.46 7.73 2bi6L17 SER 4 HA 0.00 0.01 0.29 -0.75 4.49 4.04 2bi6L17 SER 4 HB2 0.00 0.16 -0.36 -0.04 3.95 3.71 2bi6L17 SER 4 HB3 0.00 -0.02 0.20 -0.04 3.93 4.07 2bi6L17 GLU 5 H 0.00 0.01 -0.85 -0.55 8.60 7.22 2bi6L17 GLU 5 HA 0.00 0.22 0.82 -0.75 4.29 4.58 2bi6L17 GLU 5 HB2 0.00 0.04 -0.06 -0.04 2.09 2.03 2bi6L17 GLU 5 HB3 0.00 -0.05 0.12 -0.04 1.99 2.02 2bi6L17 GLU 5 HG2 0.00 0.07 0.03 -0.04 2.34 2.40 2bi6L17 GLU 5 HG3 0.00 -0.02 -0.01 -0.04 2.34 2.27 2bi6L17 CYS 6 H 0.00 0.18 -0.38 -0.55 8.50 7.75 2bi6L17 CYS 6 HA 0.00 0.04 0.36 -0.75 4.58 4.23 2bi6L17 CYS 6 HB2 0.00 -0.01 0.00 -0.04 2.97 2.93 2bi6L17 CYS 6 HB3 0.00 -0.02 -0.05 -0.04 2.97 2.86 2bi6L17 VAL 7 H 0.00 0.16 0.05 -0.55 8.24 7.90 2bi6L17 VAL 7 HA 0.00 0.13 0.80 -0.75 4.13 4.31 2bi6L17 VAL 7 HB 0.00 -0.03 0.19 -0.04 2.12 2.25 2bi6L17 VAL 7 HG13 0.00 -0.01 0.00 -0.04 0.97 0.92 2bi6L17 VAL 7 HG23 0.00 0.05 -0.29 -0.04 0.95 0.67 2bi6L17 CYS 8 H 0.00 0.16 -0.13 -0.55 8.50 7.98 2bi6L17 CYS 8 HA 0.00 0.20 0.70 -0.75 4.58 4.73 2bi6L17 CYS 8 HB2 0.00 -0.03 0.15 -0.04 2.97 3.05 2bi6L17 CYS 8 HB3 0.00 0.04 0.08 -0.04 2.97 3.05 2bi6L17 PRO 9 HA 0.00 0.06 0.46 -0.51 4.44 4.45 2bi6L17 PRO 9 HB2 0.00 0.03 0.17 -0.04 2.28 2.44 2bi6L17 PRO 9 HB3 0.00 0.02 0.08 -0.04 2.02 2.08 2bi6L17 PRO 9 HG2 0.00 0.05 0.07 -0.04 2.03 2.11 2bi6L17 PRO 9 HG3 0.00 0.04 0.02 -0.04 2.03 2.05 2bi6L17 PRO 9 HD2 0.00 0.19 -0.09 -0.04 3.68 3.73 2bi6L17 PRO 9 HD3 0.00 -0.00 -0.28 -0.04 3.65 3.32 2bi6L17 LEU 10 H 0.00 0.38 0.03 -0.55 8.37 8.23 2bi6L17 LEU 10 HA 0.00 0.07 0.57 -0.75 4.35 4.23 2bi6L17 LEU 10 HB2 0.00 -0.05 -0.23 -0.04 1.64 1.32 2bi6L17 LEU 10 HB3 0.00 0.04 0.12 -0.04 1.64 1.77 2bi6L17 LEU 10 HG 0.00 0.32 0.07 -0.04 1.64 1.99 2bi6L17 LEU 10 HD13 0.00 -0.02 -0.08 -0.04 0.93 0.79 2bi6L17 LEU 10 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 2bi6L17 ARG 11 H 0.00 0.08 -0.04 -0.55 8.46 7.94 2bi6L17 ARG 11 HA 0.00 0.15 0.35 -0.75 4.34 4.09 2bi6L17 ARG 11 HB2 0.00 0.03 0.07 -0.04 1.90 1.97 2bi6L17 ARG 11 HB3 0.00 0.00 0.06 -0.04 1.80 1.82 2bi6L17 ARG 11 HG2 0.00 -0.02 0.04 -0.04 1.67 1.65 2bi6L17 ARG 11 HG3 0.00 0.02 0.03 -0.04 1.67 1.68 2bi6L17 ARG 11 HD2 0.00 0.02 0.00 -0.04 3.22 3.20 2bi6L17 ARG 11 HD3 0.00 0.02 0.01 -0.04 3.22 3.21