============================================================================= 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 ============================================================================= 2ds8P1 ALA 160 HA 0.00 -0.08 0.21 -0.75 4.34 3.72 2ds8P1 ALA 160 HB3 0.00 -0.01 0.00 -0.04 1.41 1.37 2ds8P1 LEU 161 H 0.00 0.18 0.16 -0.55 8.37 8.16 2ds8P1 LEU 161 HA 0.00 0.19 0.85 -0.75 4.35 4.63 2ds8P1 LEU 161 HB2 0.00 -0.04 0.00 -0.04 1.64 1.56 2ds8P1 LEU 161 HB3 0.00 -0.01 0.03 -0.04 1.64 1.62 2ds8P1 LEU 161 HG 0.00 0.02 -0.34 -0.04 1.64 1.28 2ds8P1 LEU 161 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.83 2ds8P1 LEU 161 HD23 0.00 0.04 0.03 -0.04 0.89 0.92 2ds8P1 ARG 162 H 0.00 0.26 0.18 -0.55 8.46 8.35 2ds8P1 ARG 162 HA 0.00 0.17 0.81 -0.75 4.34 4.56 2ds8P1 ARG 162 HB2 0.00 0.04 0.02 -0.04 1.90 1.93 2ds8P1 ARG 162 HB3 0.00 0.05 -0.17 -0.04 1.80 1.64 2ds8P1 ARG 162 HG2 0.00 -0.03 -0.01 -0.04 1.67 1.58 2ds8P1 ARG 162 HG3 0.00 -0.03 -0.29 -0.04 1.67 1.31 2ds8P1 ARG 162 HD2 0.00 0.03 -0.09 -0.04 3.22 3.12 2ds8P1 ARG 162 HD3 0.00 0.02 -0.09 -0.04 3.22 3.11 2ds8P1 VAL 163 H 0.00 0.21 0.11 -0.55 8.24 8.00 2ds8P1 VAL 163 HA 0.00 0.07 0.78 -0.75 4.13 4.23 2ds8P1 VAL 163 HB 0.00 0.05 0.12 -0.04 2.12 2.25 2ds8P1 VAL 163 HG13 0.00 0.00 -0.16 -0.04 0.97 0.77 2ds8P1 VAL 163 HG23 0.00 0.01 -0.04 -0.04 0.95 0.89 2ds8P1 VAL 164 H 0.00 0.09 0.17 -0.55 8.24 7.96 2ds8P1 VAL 164 HA 0.00 0.18 0.66 -0.75 4.13 4.22 2ds8P1 VAL 164 HB 0.00 -0.07 0.10 -0.04 2.12 2.11 2ds8P1 VAL 164 HG13 0.00 0.01 -0.06 -0.04 0.97 0.88 2ds8P1 VAL 164 HG23 0.00 0.03 -0.04 -0.04 0.95 0.90 2ds8P1 LYS 165 H 0.00 -0.06 0.02 -0.55 8.42 7.83 2ds8P1 LYS 165 HA 0.00 0.24 0.47 -0.75 4.32 4.28 2ds8P1 LYS 165 HB2 0.00 0.09 -0.17 -0.04 1.87 1.75 2ds8P1 LYS 165 HB3 0.00 -0.02 0.01 -0.04 1.79 1.73 2ds8P1 LYS 165 HG2 0.00 -0.01 0.03 -0.04 1.46 1.44 2ds8P1 LYS 165 HG3 0.00 0.04 0.04 -0.04 1.46 1.50 2ds8P1 LYS 165 HD2 0.00 0.02 -0.01 -0.04 1.69 1.66 2ds8P1 LYS 165 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.62 2ds8P1 LYS 165 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 2ds8P1 LYS 165 HE3 0.00 0.01 0.01 -0.04 2.99 2.97