============================================================================= 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 ============================================================================= 1d8dP1 LYS 1 HA 0.00 -0.11 0.19 -0.75 4.32 3.65 1d8dP1 LYS 1 HB2 0.00 -0.04 0.05 -0.04 1.87 1.84 1d8dP1 LYS 1 HB3 0.00 -0.02 -0.00 -0.04 1.79 1.73 1d8dP1 LYS 1 HG2 0.00 0.28 -0.08 -0.04 1.46 1.62 1d8dP1 LYS 1 HG3 0.00 -0.07 0.03 -0.04 1.46 1.38 1d8dP1 LYS 1 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.60 1d8dP1 LYS 1 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 1d8dP1 LYS 1 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.93 1d8dP1 LYS 1 HE3 0.00 -0.01 0.01 -0.04 2.99 2.94 1d8dP1 LYS 2 H 0.00 0.02 0.07 -0.55 8.42 7.96 1d8dP1 LYS 2 HA 0.00 0.10 0.59 -0.75 4.32 4.25 1d8dP1 LYS 2 HB2 0.00 -0.05 0.11 -0.04 1.87 1.90 1d8dP1 LYS 2 HB3 0.00 0.11 -0.04 -0.04 1.79 1.81 1d8dP1 LYS 2 HG2 0.00 -0.05 0.10 -0.04 1.46 1.48 1d8dP1 LYS 2 HG3 0.00 0.01 0.03 -0.04 1.46 1.46 1d8dP1 LYS 2 HD2 0.00 -0.02 0.02 -0.04 1.69 1.65 1d8dP1 LYS 2 HD3 0.00 0.03 0.01 -0.04 1.68 1.69 1d8dP1 LYS 2 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1d8dP1 LYS 2 HE3 0.00 0.00 0.02 -0.04 2.99 2.97 1d8dP1 LYS 3 H 0.00 0.08 0.12 -0.55 8.42 8.06 1d8dP1 LYS 3 HA 0.00 0.04 0.43 -0.75 4.32 4.04 1d8dP1 LYS 3 HB2 0.00 0.01 0.10 -0.04 1.87 1.95 1d8dP1 LYS 3 HB3 0.00 -0.04 0.08 -0.04 1.79 1.79 1d8dP1 LYS 3 HG2 0.00 -0.01 -0.08 -0.04 1.46 1.32 1d8dP1 LYS 3 HG3 0.00 0.15 -0.33 -0.04 1.46 1.23 1d8dP1 LYS 3 HD2 0.00 -0.10 0.07 -0.04 1.69 1.63 1d8dP1 LYS 3 HD3 0.00 -0.02 0.02 -0.04 1.68 1.63 1d8dP1 LYS 3 HE2 0.00 0.00 -0.15 -0.04 2.99 2.80 1d8dP1 LYS 3 HE3 0.00 -0.03 -0.08 -0.04 2.99 2.84 1d8dP1 SER 4 H 0.00 0.11 0.15 -0.55 8.46 8.18 1d8dP1 SER 4 HA 0.00 0.09 0.55 -0.75 4.49 4.38 1d8dP1 SER 4 HB2 0.00 0.10 0.11 -0.04 3.95 4.12 1d8dP1 SER 4 HB3 0.00 -0.01 0.10 -0.04 3.93 3.99 1d8dP1 LYS 5 H 0.00 0.17 0.18 -0.55 8.42 8.22 1d8dP1 LYS 5 HA 0.00 0.13 0.39 -0.75 4.32 4.09 1d8dP1 LYS 5 HB2 0.00 -0.03 0.06 -0.04 1.87 1.86 1d8dP1 LYS 5 HB3 0.00 0.03 0.08 -0.04 1.79 1.86 1d8dP1 LYS 5 HG2 0.00 -0.00 0.12 -0.04 1.46 1.53 1d8dP1 LYS 5 HG3 0.00 -0.00 0.05 -0.04 1.46 1.47 1d8dP1 LYS 5 HD2 0.00 0.00 0.03 -0.04 1.69 1.69 1d8dP1 LYS 5 HD3 0.00 0.05 -0.04 -0.04 1.68 1.65 1d8dP1 LYS 5 HE2 0.00 -0.00 -0.00 -0.04 2.99 2.94 1d8dP1 LYS 5 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 1d8dP1 THR 6 H 0.00 -0.03 -0.33 -0.55 8.28 7.37 1d8dP1 THR 6 HA 0.00 0.18 0.58 -0.75 4.39 4.40 1d8dP1 THR 6 HB 0.00 0.02 0.13 -0.04 4.32 4.43 1d8dP1 THR 6 HG23 0.00 -0.01 -0.02 -0.04 1.22 1.15 1d8dP1 LYS 7 H 0.00 0.40 -0.47 -0.55 8.42 7.80 1d8dP1 LYS 7 HA 0.00 0.17 0.95 -0.75 4.32 4.68 1d8dP1 LYS 7 HB2 0.00 0.09 0.08 -0.04 1.87 2.00 1d8dP1 LYS 7 HB3 0.00 0.03 0.13 -0.04 1.79 1.90 1d8dP1 LYS 7 HG2 0.00 0.06 -0.06 -0.04 1.46 1.42 1d8dP1 LYS 7 HG3 0.00 -0.13 -0.15 -0.04 1.46 1.14 1d8dP1 LYS 7 HD2 0.00 -0.04 0.04 -0.04 1.69 1.64 1d8dP1 LYS 7 HD3 0.00 0.03 0.03 -0.04 1.68 1.70 1d8dP1 LYS 7 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.90 1d8dP1 LYS 7 HE3 0.00 0.01 0.00 -0.04 2.99 2.97 1d8dP1 CYS 8 H 0.00 0.06 0.14 -0.55 8.50 8.15 1d8dP1 CYS 8 HA 0.00 0.17 0.69 -0.75 4.58 4.69 1d8dP1 CYS 8 HB2 0.00 -0.04 0.06 -0.04 2.97 2.95 1d8dP1 CYS 8 HB3 0.00 0.02 -0.02 -0.04 2.97 2.93 1d8dP1 VAL 9 H 0.00 0.26 0.17 -0.55 8.24 8.12 1d8dP1 VAL 9 HA 0.00 0.14 0.88 -0.75 4.13 4.39 1d8dP1 VAL 9 HB 0.00 -0.01 0.08 -0.04 2.12 2.16 1d8dP1 VAL 9 HG13 0.00 -0.02 -0.08 -0.04 0.97 0.83 1d8dP1 VAL 9 HG23 0.00 0.03 -0.21 -0.04 0.95 0.73 1d8dP1 ILE 10 H 0.00 0.11 0.14 -0.55 8.25 7.95 1d8dP1 ILE 10 HA 0.00 0.26 0.97 -0.75 4.18 4.65 1d8dP1 ILE 10 HB 0.00 0.01 0.14 -0.04 1.89 2.00 1d8dP1 ILE 10 HG12 0.00 -0.02 -0.03 -0.04 1.49 1.40 1d8dP1 ILE 10 HG13 0.00 0.02 -0.26 -0.04 1.21 0.93 1d8dP1 ILE 10 HG23 0.00 0.00 -0.21 -0.04 0.93 0.68 1d8dP1 ILE 10 HD13 0.00 0.00 -0.04 -0.04 0.88 0.80 1d8dP1 MET 11 H 0.00 0.18 0.02 -0.55 8.47 8.12 1d8dP1 MET 11 HA 0.00 0.19 0.30 -0.75 4.52 4.25 1d8dP1 MET 11 HB2 0.00 0.04 0.08 -0.04 2.15 2.23 1d8dP1 MET 11 HB3 0.00 0.11 -0.22 -0.04 2.03 1.88 1d8dP1 MET 11 HG2 0.00 -0.06 -0.05 -0.04 2.63 2.48 1d8dP1 MET 11 HG3 0.00 0.01 0.04 -0.04 2.56 2.57 1d8dP1 MET 11 HE3 0.00 0.00 0.01 -0.04 2.10 2.08