============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 9 0.840 10.255 27.504 15.749 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a9bC1 LEU 1 HA 0.00 -0.04 0.20 -0.75 4.35 3.76 1a9bC1 LEU 1 HB2 0.00 -0.06 0.04 -0.04 1.64 1.59 1a9bC1 LEU 1 HB3 0.00 -0.05 0.02 -0.04 1.64 1.57 1a9bC1 LEU 1 HG 0.00 0.26 -0.17 -0.04 1.64 1.70 1a9bC1 LEU 1 HD13 0.00 -0.02 0.01 -0.04 0.93 0.88 1a9bC1 LEU 1 HD23 0.00 -0.03 -0.08 -0.04 0.89 0.74 1a9bC1 PRO 2 HA 0.01 0.13 0.65 -0.51 4.44 4.72 1a9bC1 PRO 2 HB2 0.01 0.09 0.05 -0.04 2.28 2.39 1a9bC1 PRO 2 HB3 0.01 -0.02 0.09 -0.04 2.02 2.06 1a9bC1 PRO 2 HG2 0.01 0.01 0.04 -0.04 2.03 2.05 1a9bC1 PRO 2 HG3 0.01 -0.01 0.06 -0.04 2.03 2.04 1a9bC1 PRO 2 HD2 0.00 0.05 0.18 -0.04 3.68 3.86 1a9bC1 PRO 2 HD3 0.00 0.10 0.12 -0.04 3.65 3.84 1a9bC1 PRO 3 HA 0.01 0.07 0.56 -0.51 4.44 4.57 1a9bC1 PRO 3 HB2 0.01 0.03 -0.04 -0.04 2.28 2.23 1a9bC1 PRO 3 HB3 0.00 0.04 0.08 -0.04 2.02 2.10 1a9bC1 PRO 3 HG2 0.01 -0.01 0.00 -0.04 2.03 1.99 1a9bC1 PRO 3 HG3 0.01 0.03 0.04 -0.04 2.03 2.07 1a9bC1 PRO 3 HD2 0.01 0.05 0.25 -0.04 3.68 3.94 1a9bC1 PRO 3 HD3 0.01 0.22 0.18 -0.04 3.65 4.02 1a9bC1 LEU 4 H 0.01 0.11 0.11 -0.55 8.37 8.05 1a9bC1 LEU 4 HA 0.01 0.11 0.56 -0.75 4.35 4.27 1a9bC1 LEU 4 HB2 0.01 0.03 0.08 -0.04 1.64 1.71 1a9bC1 LEU 4 HB3 0.01 -0.04 0.13 -0.04 1.64 1.70 1a9bC1 LEU 4 HG 0.01 0.02 -0.29 -0.04 1.64 1.33 1a9bC1 LEU 4 HD13 0.01 0.00 -0.02 -0.04 0.93 0.88 1a9bC1 LEU 4 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.81 1a9bC1 ASP 5 H 0.02 0.21 0.16 -0.55 8.40 8.24 1a9bC1 ASP 5 HA 0.02 0.05 0.66 -0.75 4.63 4.60 1a9bC1 ASP 5 HB2 0.03 0.06 0.08 -0.04 2.71 2.84 1a9bC1 ASP 5 HB3 0.04 -0.01 0.15 -0.04 2.70 2.84 1a9bC1 ILE 6 H 0.02 0.12 0.19 -0.55 8.25 8.02 1a9bC1 ILE 6 HA 0.02 0.22 0.87 -0.75 4.18 4.54 1a9bC1 ILE 6 HB 0.01 0.01 -0.16 -0.04 1.89 1.71 1a9bC1 ILE 6 HG12 0.01 -0.02 -0.00 -0.04 1.49 1.44 1a9bC1 ILE 6 HG13 0.01 -0.01 0.08 -0.04 1.21 1.26 1a9bC1 ILE 6 HG23 0.01 0.00 -0.06 -0.04 0.93 0.84 1a9bC1 ILE 6 HD13 0.01 0.01 0.04 -0.04 0.88 0.89 1a9bC1 THR 7 H 0.02 0.02 0.09 -0.55 8.28 7.86 1a9bC1 THR 7 HA 0.02 0.20 0.82 -0.75 4.39 4.68 1a9bC1 THR 7 HB -0.00 -0.05 0.14 -0.04 4.32 4.37 1a9bC1 THR 7 HG23 -0.00 0.08 -0.04 -0.04 1.22 1.21 1a9bC1 PRO 8 HA 0.17 0.10 0.48 -0.51 4.44 4.67 1a9bC1 PRO 8 HB2 0.07 -0.01 -0.04 -0.04 2.28 2.26 1a9bC1 PRO 8 HB3 0.06 0.00 0.08 -0.04 2.02 2.12 1a9bC1 PRO 8 HG2 0.03 0.03 0.05 -0.04 2.03 2.10 1a9bC1 PRO 8 HG3 0.04 0.08 -0.04 -0.04 2.03 2.07 1a9bC1 PRO 8 HD2 0.03 0.08 0.18 -0.04 3.68 3.93 1a9bC1 PRO 8 HD3 0.03 0.28 0.32 -0.04 3.65 4.23 1a9bC1 TYR 9 H 0.33 0.11 0.04 -0.55 8.29 8.23 1a9bC1 TYR 9 HA 0.00 0.18 0.37 -0.75 4.56 4.36 1a9bC1 TYR 9 HB2 0.00 -0.01 0.10 -0.04 3.06 3.11 1a9bC1 TYR 9 HB3 0.00 0.02 0.07 -0.04 2.98 3.03 1a9bC1 TYR 9 HD2 0.00 -0.06 -0.03 -0.04 7.15 7.02 1a9bC1 TYR 9 HE2 0.00 0.01 -0.01 -0.04 6.85 6.81