============================================================================= 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 ============================================================================= 1d8eP1 THR 6 HA 0.00 -0.09 0.22 -0.75 4.39 3.76 1d8eP1 THR 6 HB 0.00 0.05 -0.14 -0.04 4.32 4.19 1d8eP1 THR 6 HG23 0.00 -0.01 0.05 -0.04 1.22 1.21 1d8eP1 LYS 7 H 0.00 0.08 0.13 -0.55 8.42 8.08 1d8eP1 LYS 7 HA 0.00 0.23 0.83 -0.75 4.32 4.63 1d8eP1 LYS 7 HB2 0.00 -0.04 0.04 -0.04 1.87 1.83 1d8eP1 LYS 7 HB3 0.00 0.07 -0.06 -0.04 1.79 1.77 1d8eP1 LYS 7 HG2 0.00 -0.01 0.01 -0.04 1.46 1.42 1d8eP1 LYS 7 HG3 0.00 -0.05 -0.09 -0.04 1.46 1.28 1d8eP1 LYS 7 HD2 0.00 0.03 -0.05 -0.04 1.69 1.63 1d8eP1 LYS 7 HD3 0.00 -0.00 -0.04 -0.04 1.68 1.60 1d8eP1 LYS 7 HE2 0.00 -0.06 -0.16 -0.04 2.99 2.73 1d8eP1 LYS 7 HE3 0.00 0.03 -0.13 -0.04 2.99 2.85 1d8eP1 CYS 8 H 0.00 0.22 0.10 -0.55 8.50 8.27 1d8eP1 CYS 8 HA 0.00 0.21 0.97 -0.75 4.58 5.01 1d8eP1 CYS 8 HB2 0.00 0.08 0.04 -0.04 2.97 3.05 1d8eP1 CYS 8 HB3 0.00 0.03 0.20 -0.04 2.97 3.16 1d8eP1 VAL 9 H 0.00 0.23 0.01 -0.55 8.24 7.93 1d8eP1 VAL 9 HA 0.00 0.13 0.20 -0.75 4.13 3.71 1d8eP1 VAL 9 HB 0.00 0.03 0.15 -0.04 2.12 2.26 1d8eP1 VAL 9 HG13 0.00 0.01 -0.01 -0.04 0.97 0.93 1d8eP1 VAL 9 HG23 0.00 0.01 -0.07 -0.04 0.95 0.84 1d8eP1 ILE 10 H 0.00 0.05 -0.55 -0.55 8.25 7.20 1d8eP1 ILE 10 HA 0.00 0.34 1.20 -0.75 4.18 4.97 1d8eP1 ILE 10 HB 0.00 0.01 0.15 -0.04 1.89 2.01 1d8eP1 ILE 10 HG12 0.00 -0.08 -0.06 -0.04 1.49 1.31 1d8eP1 ILE 10 HG13 0.00 0.03 -0.17 -0.04 1.21 1.03 1d8eP1 ILE 10 HG23 0.00 -0.01 -0.16 -0.04 0.93 0.72 1d8eP1 ILE 10 HD13 0.00 0.00 -0.03 -0.04 0.88 0.81 1d8eP1 MET 11 H 0.00 0.43 -0.09 -0.55 8.47 8.26 1d8eP1 MET 11 HA 0.00 0.15 0.34 -0.75 4.52 4.25 1d8eP1 MET 11 HB2 0.00 0.01 0.06 -0.04 2.15 2.18 1d8eP1 MET 11 HB3 0.00 0.16 -0.18 -0.04 2.03 1.97 1d8eP1 MET 11 HG2 0.00 -0.05 -0.16 -0.04 2.63 2.38 1d8eP1 MET 11 HG3 0.00 0.03 0.02 -0.04 2.56 2.57 1d8eP1 MET 11 HE3 0.00 0.00 0.02 -0.04 2.10 2.08