============================================================================= 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 ============================================================================= 2beyA4 CYS 1 H 0.00 0.54 0.11 -0.55 8.50 8.60 2beyA4 CYS 1 HA 0.00 0.36 0.19 -0.75 4.58 4.38 2beyA4 CYS 1 HB2 0.00 0.10 -0.17 -0.04 2.97 2.86 2beyA4 CYS 1 HB3 0.00 -0.10 -0.39 -0.04 2.97 2.44 2beyA4 THR 2 H 0.00 0.14 0.15 -0.55 8.28 8.02 2beyA4 THR 2 HA 0.00 0.15 0.65 -0.75 4.39 4.44 2beyA4 THR 2 HB 0.00 -0.04 0.13 -0.04 4.32 4.37 2beyA4 THR 2 HG23 0.00 0.04 0.05 -0.04 1.22 1.28 2beyA4 LYS 3 H 0.00 0.14 0.13 -0.55 8.42 8.14 2beyA4 LYS 3 HA 0.00 0.19 0.50 -0.75 4.32 4.26 2beyA4 LYS 3 HB2 0.00 0.00 0.13 -0.04 1.87 1.96 2beyA4 LYS 3 HB3 0.00 -0.01 0.14 -0.04 1.79 1.87 2beyA4 LYS 3 HG2 0.00 -0.02 0.07 -0.04 1.46 1.47 2beyA4 LYS 3 HG3 0.00 -0.00 0.15 -0.04 1.46 1.56 2beyA4 LYS 3 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 2beyA4 LYS 3 HD3 0.00 0.08 0.01 -0.04 1.68 1.73 2beyA4 LYS 3 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 2beyA4 LYS 3 HE3 0.00 0.00 -0.12 -0.04 2.99 2.84 2beyA4 SER 4 H 0.00 0.14 -1.01 -0.55 8.46 7.04 2beyA4 SER 4 HA 0.00 0.18 0.68 -0.75 4.49 4.59 2beyA4 SER 4 HB2 0.00 0.02 -0.03 -0.04 3.95 3.90 2beyA4 SER 4 HB3 0.00 -0.07 -0.10 -0.04 3.93 3.73 2beyA4 ILE 5 H 0.00 0.18 -0.04 -0.55 8.25 7.84 2beyA4 ILE 5 HA 0.00 0.09 0.66 -0.75 4.18 4.17 2beyA4 ILE 5 HB 0.00 -0.01 0.10 -0.04 1.89 1.94 2beyA4 ILE 5 HG12 0.00 0.04 -0.10 -0.04 1.49 1.39 2beyA4 ILE 5 HG13 0.00 -0.06 -0.78 -0.04 1.21 0.34 2beyA4 ILE 5 HG23 0.00 -0.00 -0.03 -0.04 0.93 0.85 2beyA4 ILE 5 HD13 0.00 -0.00 -0.06 -0.04 0.88 0.78 2beyA4 PRO 6 HA 0.00 0.10 0.34 -0.51 4.44 4.38 2beyA4 PRO 6 HB2 0.00 0.11 -0.05 -0.04 2.28 2.30 2beyA4 PRO 6 HB3 0.00 0.01 0.08 -0.04 2.02 2.07 2beyA4 PRO 6 HG2 0.00 0.00 0.07 -0.04 2.03 2.07 2beyA4 PRO 6 HG3 0.00 0.02 0.08 -0.04 2.03 2.09 2beyA4 PRO 6 HD2 0.00 0.07 0.26 -0.04 3.68 3.97 2beyA4 PRO 6 HD3 0.00 0.09 0.23 -0.04 3.65 3.93 2beyA4 PRO 7 HA 0.00 -0.08 0.27 -0.51 4.44 4.12 2beyA4 PRO 7 HB2 0.00 -0.11 -0.11 -0.04 2.28 2.02 2beyA4 PRO 7 HB3 0.00 0.36 0.16 -0.04 2.02 2.50 2beyA4 PRO 7 HG2 0.00 -0.05 0.05 -0.04 2.03 1.99 2beyA4 PRO 7 HG3 0.00 0.07 0.10 -0.04 2.03 2.15 2beyA4 PRO 7 HD2 0.00 0.02 0.20 -0.04 3.68 3.86 2beyA4 PRO 7 HD3 0.00 0.21 0.33 -0.04 3.65 4.15 2beyA4 ILE 8 H 0.00 0.03 0.16 -0.55 8.25 7.89 2beyA4 ILE 8 HA 0.00 0.19 0.94 -0.75 4.18 4.56 2beyA4 ILE 8 HB 0.00 -0.06 0.14 -0.04 1.89 1.93 2beyA4 ILE 8 HG12 0.00 0.14 -0.23 -0.04 1.49 1.36 2beyA4 ILE 8 HG13 0.00 -0.05 -0.02 -0.04 1.21 1.10 2beyA4 ILE 8 HG23 0.00 0.01 -0.03 -0.04 0.93 0.87 2beyA4 ILE 8 HD13 0.00 -0.00 -0.02 -0.04 0.88 0.81 2beyA4 CYS 9 H 0.00 0.22 0.11 -0.55 8.50 8.28 2beyA4 CYS 9 HA 0.00 0.12 0.68 -0.75 4.58 4.63 2beyA4 CYS 9 HB2 0.00 0.02 0.07 -0.04 2.97 3.02 2beyA4 CYS 9 HB3 0.00 0.06 -0.01 -0.04 2.97 2.98 2beyA4 THR 10 H 0.00 0.19 0.18 -0.55 8.28 8.10 2beyA4 THR 10 HA 0.00 0.14 0.64 -0.75 4.39 4.42 2beyA4 THR 10 HB 0.00 -0.03 0.08 -0.04 4.32 4.33 2beyA4 THR 10 HG23 0.00 0.02 0.01 -0.04 1.22 1.20 2beyA4 LYS 11 H 0.00 0.14 0.11 -0.55 8.42 8.12 2beyA4 LYS 11 HA 0.00 0.17 0.47 -0.75 4.32 4.21 2beyA4 LYS 11 HB2 0.00 -0.04 0.16 -0.04 1.87 1.95 2beyA4 LYS 11 HB3 0.00 0.02 0.23 -0.04 1.79 1.99 2beyA4 LYS 11 HG2 0.00 -0.00 0.05 -0.04 1.46 1.47 2beyA4 LYS 11 HG3 0.00 0.07 0.01 -0.04 1.46 1.50 2beyA4 LYS 11 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 2beyA4 LYS 11 HD3 0.00 -0.02 0.05 -0.04 1.68 1.67 2beyA4 LYS 11 HE2 0.00 -0.02 0.01 -0.04 2.99 2.95 2beyA4 LYS 11 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 2beyA4 SER 12 H 0.00 0.32 -0.93 -0.55 8.46 7.30 2beyA4 SER 12 HA 0.00 0.12 0.56 -0.75 4.49 4.42 2beyA4 SER 12 HB2 0.00 0.11 -0.12 -0.04 3.95 3.89 2beyA4 SER 12 HB3 0.00 -0.00 -0.07 -0.04 3.93 3.82 2beyA4 ILE 13 H 0.00 0.16 -0.04 -0.55 8.25 7.83 2beyA4 ILE 13 HA 0.00 0.08 0.71 -0.75 4.18 4.22 2beyA4 ILE 13 HB 0.00 -0.02 0.09 -0.04 1.89 1.92 2beyA4 ILE 13 HG12 0.00 -0.01 -0.07 -0.04 1.49 1.36 2beyA4 ILE 13 HG13 0.00 0.18 -0.30 -0.04 1.21 1.06 2beyA4 ILE 13 HG23 0.00 0.00 -0.10 -0.04 0.93 0.79 2beyA4 ILE 13 HD13 0.00 -0.02 -0.18 -0.04 0.88 0.65 2beyA4 PRO 14 HA 0.00 0.10 0.37 -0.51 4.44 4.39 2beyA4 PRO 14 HB2 0.00 0.11 -0.04 -0.04 2.28 2.31 2beyA4 PRO 14 HB3 0.00 0.00 0.08 -0.04 2.02 2.06 2beyA4 PRO 14 HG2 0.00 0.02 0.05 -0.04 2.03 2.05 2beyA4 PRO 14 HG3 0.00 0.01 0.07 -0.04 2.03 2.07 2beyA4 PRO 14 HD2 0.00 0.05 0.20 -0.04 3.68 3.89 2beyA4 PRO 14 HD3 0.00 0.11 0.30 -0.04 3.65 4.02 2beyA4 PRO 15 HA 0.00 -0.10 0.31 -0.51 4.44 4.13 2beyA4 PRO 15 HB2 0.00 -0.12 0.00 -0.04 2.28 2.12 2beyA4 PRO 15 HB3 0.00 0.33 0.23 -0.04 2.02 2.54 2beyA4 PRO 15 HG2 0.00 -0.04 0.10 -0.04 2.03 2.05 2beyA4 PRO 15 HG3 0.00 0.04 0.12 -0.04 2.03 2.14 2beyA4 PRO 15 HD2 0.00 0.01 0.23 -0.04 3.68 3.87 2beyA4 PRO 15 HD3 0.00 0.26 0.34 -0.04 3.65 4.21 2beyA4 ILE 16 H 0.00 0.06 0.12 -0.55 8.25 7.88 2beyA4 ILE 16 HA 0.00 0.14 0.58 -0.75 4.18 4.14 2beyA4 ILE 16 HB 0.00 -0.08 0.11 -0.04 1.89 1.88 2beyA4 ILE 16 HG12 0.00 -0.05 0.00 -0.04 1.49 1.40 2beyA4 ILE 16 HG13 0.00 -0.02 -0.02 -0.04 1.21 1.13 2beyA4 ILE 16 HG23 0.00 0.03 0.03 -0.04 0.93 0.95 2beyA4 ILE 16 HD13 0.00 0.04 -0.25 -0.04 0.88 0.63