============================================================================= 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 ============================================================================= 2bi6L6 THR 1 HA 0.00 -0.14 0.22 -0.75 4.39 3.72 2bi6L6 THR 1 HB 0.00 -0.05 0.06 -0.04 4.32 4.29 2bi6L6 THR 1 HG23 0.00 0.01 0.04 -0.04 1.22 1.23 2bi6L6 ALA 2 H 0.00 0.01 0.06 -0.55 8.40 7.91 2bi6L6 ALA 2 HA 0.00 0.08 0.38 -0.75 4.34 4.04 2bi6L6 ALA 2 HB3 0.00 -0.00 0.15 -0.04 1.41 1.51 2bi6L6 CYS 3 H 0.00 0.07 0.11 -0.55 8.50 8.13 2bi6L6 CYS 3 HA 0.00 0.29 0.86 -0.75 4.58 4.97 2bi6L6 CYS 3 HB2 0.00 -0.23 0.11 -0.04 2.97 2.80 2bi6L6 CYS 3 HB3 0.00 0.13 -0.00 -0.04 2.97 3.06 2bi6L6 SER 4 H 0.00 0.17 0.13 -0.55 8.46 8.21 2bi6L6 SER 4 HA 0.00 0.19 0.71 -0.75 4.49 4.64 2bi6L6 SER 4 HB2 0.00 0.04 0.07 -0.04 3.95 4.02 2bi6L6 SER 4 HB3 0.00 -0.01 0.11 -0.04 3.93 3.98 2bi6L6 GLU 5 H 0.00 -0.00 -0.15 -0.55 8.60 7.90 2bi6L6 GLU 5 HA 0.00 0.24 0.84 -0.75 4.29 4.62 2bi6L6 GLU 5 HB2 0.00 -0.05 0.03 -0.04 2.09 2.03 2bi6L6 GLU 5 HB3 0.00 -0.01 0.19 -0.04 1.99 2.12 2bi6L6 GLU 5 HG2 0.00 -0.02 0.02 -0.04 2.34 2.29 2bi6L6 GLU 5 HG3 0.00 0.07 -0.04 -0.04 2.34 2.33 2bi6L6 CYS 6 H 0.00 0.23 -0.32 -0.55 8.50 7.87 2bi6L6 CYS 6 HA 0.00 0.04 0.40 -0.75 4.58 4.27 2bi6L6 CYS 6 HB2 0.00 0.01 -0.03 -0.04 2.97 2.91 2bi6L6 CYS 6 HB3 0.00 -0.01 -0.01 -0.04 2.97 2.92 2bi6L6 VAL 7 H 0.00 0.16 0.05 -0.55 8.24 7.90 2bi6L6 VAL 7 HA 0.00 0.12 0.78 -0.75 4.13 4.28 2bi6L6 VAL 7 HB 0.00 -0.02 0.17 -0.04 2.12 2.23 2bi6L6 VAL 7 HG13 0.00 -0.01 -0.02 -0.04 0.97 0.90 2bi6L6 VAL 7 HG23 0.00 0.05 -0.27 -0.04 0.95 0.69 2bi6L6 CYS 8 H 0.00 0.15 -0.13 -0.55 8.50 7.97 2bi6L6 CYS 8 HA 0.00 0.12 0.44 -0.75 4.58 4.38 2bi6L6 CYS 8 HB2 0.00 -0.02 0.09 -0.04 2.97 3.00 2bi6L6 CYS 8 HB3 0.00 0.12 0.10 -0.04 2.97 3.15 2bi6L6 PRO 9 HA 0.00 0.06 0.50 -0.51 4.44 4.49 2bi6L6 PRO 9 HB2 0.00 0.09 -0.10 -0.04 2.28 2.22 2bi6L6 PRO 9 HB3 0.00 0.03 0.05 -0.04 2.02 2.05 2bi6L6 PRO 9 HG2 0.00 0.04 0.03 -0.04 2.03 2.06 2bi6L6 PRO 9 HG3 0.00 0.05 0.02 -0.04 2.03 2.06 2bi6L6 PRO 9 HD2 0.00 0.14 0.08 -0.04 3.68 3.86 2bi6L6 PRO 9 HD3 0.00 0.05 0.01 -0.04 3.65 3.67 2bi6L6 LEU 10 H 0.00 0.11 0.14 -0.55 8.37 8.08 2bi6L6 LEU 10 HA 0.00 -0.01 0.31 -0.75 4.35 3.90 2bi6L6 LEU 10 HB2 0.00 -0.05 0.19 -0.04 1.64 1.74 2bi6L6 LEU 10 HB3 0.00 0.07 0.07 -0.04 1.64 1.74 2bi6L6 LEU 10 HG 0.00 0.01 0.14 -0.04 1.64 1.74 2bi6L6 LEU 10 HD13 0.00 -0.01 0.07 -0.04 0.93 0.95 2bi6L6 LEU 10 HD23 0.00 0.01 0.03 -0.04 0.89 0.89 2bi6L6 ARG 11 H 0.00 0.04 0.20 -0.55 8.46 8.14 2bi6L6 ARG 11 HA 0.00 0.08 0.21 -0.75 4.34 3.88 2bi6L6 ARG 11 HB2 0.00 -0.01 0.08 -0.04 1.90 1.93 2bi6L6 ARG 11 HB3 0.00 0.06 0.12 -0.04 1.80 1.94 2bi6L6 ARG 11 HG2 0.00 0.01 0.05 -0.04 1.67 1.69 2bi6L6 ARG 11 HG3 0.00 -0.03 0.02 -0.04 1.67 1.61 2bi6L6 ARG 11 HD2 0.00 0.00 0.02 -0.04 3.22 3.20 2bi6L6 ARG 11 HD3 0.00 -0.01 0.01 -0.04 3.22 3.17