============================================================================= 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 ============================================================================= 2beyA5 CYS 1 H 0.00 0.54 0.13 -0.55 8.50 8.62 2beyA5 CYS 1 HA 0.00 0.33 0.17 -0.75 4.58 4.33 2beyA5 CYS 1 HB2 0.00 0.10 -0.17 -0.04 2.97 2.86 2beyA5 CYS 1 HB3 0.00 -0.08 -0.38 -0.04 2.97 2.47 2beyA5 THR 2 H 0.00 0.15 0.14 -0.55 8.28 8.03 2beyA5 THR 2 HA 0.00 0.15 0.65 -0.75 4.39 4.44 2beyA5 THR 2 HB 0.00 -0.04 0.12 -0.04 4.32 4.36 2beyA5 THR 2 HG23 0.00 0.04 0.05 -0.04 1.22 1.27 2beyA5 LYS 3 H 0.00 0.14 0.12 -0.55 8.42 8.13 2beyA5 LYS 3 HA 0.00 0.20 0.54 -0.75 4.32 4.30 2beyA5 LYS 3 HB2 0.00 -0.03 0.15 -0.04 1.87 1.95 2beyA5 LYS 3 HB3 0.00 0.01 0.21 -0.04 1.79 1.97 2beyA5 LYS 3 HG2 0.00 -0.00 0.04 -0.04 1.46 1.46 2beyA5 LYS 3 HG3 0.00 0.06 -0.01 -0.04 1.46 1.48 2beyA5 LYS 3 HD2 0.00 0.04 -0.02 -0.04 1.69 1.67 2beyA5 LYS 3 HD3 0.00 -0.03 0.05 -0.04 1.68 1.67 2beyA5 LYS 3 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 2beyA5 LYS 3 HE3 0.00 -0.02 0.02 -0.04 2.99 2.95 2beyA5 SER 4 H 0.00 0.12 -0.98 -0.55 8.46 7.05 2beyA5 SER 4 HA 0.00 0.17 0.70 -0.75 4.49 4.60 2beyA5 SER 4 HB2 0.00 0.05 -0.10 -0.04 3.95 3.86 2beyA5 SER 4 HB3 0.00 -0.01 -0.08 -0.04 3.93 3.80 2beyA5 ILE 5 H 0.00 0.17 -0.00 -0.55 8.25 7.87 2beyA5 ILE 5 HA 0.00 0.10 0.74 -0.75 4.18 4.27 2beyA5 ILE 5 HB 0.00 -0.01 0.12 -0.04 1.89 1.96 2beyA5 ILE 5 HG12 0.00 -0.05 -0.28 -0.04 1.49 1.11 2beyA5 ILE 5 HG13 0.00 -0.00 -0.05 -0.04 1.21 1.11 2beyA5 ILE 5 HG23 0.00 0.00 -0.04 -0.04 0.93 0.85 2beyA5 ILE 5 HD13 0.00 0.03 -0.11 -0.04 0.88 0.76 2beyA5 PRO 6 HA 0.00 0.09 0.36 -0.51 4.44 4.39 2beyA5 PRO 6 HB2 0.00 0.10 -0.07 -0.04 2.28 2.27 2beyA5 PRO 6 HB3 0.00 0.01 0.07 -0.04 2.02 2.06 2beyA5 PRO 6 HG2 0.00 0.01 0.06 -0.04 2.03 2.06 2beyA5 PRO 6 HG3 0.00 0.02 0.07 -0.04 2.03 2.07 2beyA5 PRO 6 HD2 0.00 0.04 0.19 -0.04 3.68 3.88 2beyA5 PRO 6 HD3 0.00 0.12 0.31 -0.04 3.65 4.04 2beyA5 PRO 7 HA 0.00 -0.07 0.31 -0.51 4.44 4.17 2beyA5 PRO 7 HB2 0.00 -0.10 -0.09 -0.04 2.28 2.04 2beyA5 PRO 7 HB3 0.00 0.31 0.17 -0.04 2.02 2.45 2beyA5 PRO 7 HG2 0.00 -0.05 0.09 -0.04 2.03 2.03 2beyA5 PRO 7 HG3 0.00 0.03 0.09 -0.04 2.03 2.11 2beyA5 PRO 7 HD2 0.00 0.00 0.23 -0.04 3.68 3.87 2beyA5 PRO 7 HD3 0.00 0.27 0.34 -0.04 3.65 4.22 2beyA5 ILE 8 H 0.00 0.04 0.18 -0.55 8.25 7.91 2beyA5 ILE 8 HA 0.00 0.18 0.94 -0.75 4.18 4.54 2beyA5 ILE 8 HB 0.00 -0.06 0.15 -0.04 1.89 1.94 2beyA5 ILE 8 HG12 0.00 -0.01 -0.03 -0.04 1.49 1.41 2beyA5 ILE 8 HG13 0.00 0.16 -0.34 -0.04 1.21 0.99 2beyA5 ILE 8 HG23 0.00 0.02 -0.04 -0.04 0.93 0.87 2beyA5 ILE 8 HD13 0.00 -0.03 0.03 -0.04 0.88 0.84 2beyA5 CYS 9 H 0.00 0.20 0.12 -0.55 8.50 8.28 2beyA5 CYS 9 HA 0.00 0.16 0.66 -0.75 4.58 4.65 2beyA5 CYS 9 HB2 0.00 0.01 0.02 -0.04 2.97 2.96 2beyA5 CYS 9 HB3 0.00 0.05 -0.01 -0.04 2.97 2.98 2beyA5 THR 10 H 0.00 0.17 0.20 -0.55 8.28 8.10 2beyA5 THR 10 HA 0.00 0.17 0.78 -0.75 4.39 4.58 2beyA5 THR 10 HB 0.00 -0.03 0.10 -0.04 4.32 4.35 2beyA5 THR 10 HG23 0.00 0.04 -0.02 -0.04 1.22 1.20 2beyA5 LYS 11 H 0.00 0.15 0.11 -0.55 8.42 8.13 2beyA5 LYS 11 HA 0.00 0.16 0.44 -0.75 4.32 4.17 2beyA5 LYS 11 HB2 0.00 -0.02 0.15 -0.04 1.87 1.96 2beyA5 LYS 11 HB3 0.00 -0.00 0.17 -0.04 1.79 1.92 2beyA5 LYS 11 HG2 0.00 0.01 0.10 -0.04 1.46 1.52 2beyA5 LYS 11 HG3 0.00 0.03 0.04 -0.04 1.46 1.49 2beyA5 LYS 11 HD2 0.00 0.00 0.03 -0.04 1.69 1.68 2beyA5 LYS 11 HD3 0.00 -0.01 0.05 -0.04 1.68 1.67 2beyA5 LYS 11 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 2beyA5 LYS 11 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 2beyA5 SER 12 H 0.00 0.30 -0.95 -0.55 8.46 7.26 2beyA5 SER 12 HA 0.00 0.12 0.60 -0.75 4.49 4.45 2beyA5 SER 12 HB2 0.00 0.06 -0.07 -0.04 3.95 3.90 2beyA5 SER 12 HB3 0.00 -0.03 -0.08 -0.04 3.93 3.78 2beyA5 ILE 13 H 0.00 0.16 0.01 -0.55 8.25 7.87 2beyA5 ILE 13 HA 0.00 0.09 0.76 -0.75 4.18 4.28 2beyA5 ILE 13 HB 0.00 -0.02 0.09 -0.04 1.89 1.93 2beyA5 ILE 13 HG12 0.00 -0.00 -0.57 -0.04 1.49 0.88 2beyA5 ILE 13 HG13 0.00 -0.01 -0.09 -0.04 1.21 1.08 2beyA5 ILE 13 HG23 0.00 -0.01 -0.07 -0.04 0.93 0.81 2beyA5 ILE 13 HD13 0.00 0.00 -0.03 -0.04 0.88 0.81 2beyA5 PRO 14 HA 0.00 0.09 0.38 -0.51 4.44 4.40 2beyA5 PRO 14 HB2 0.00 0.10 -0.04 -0.04 2.28 2.30 2beyA5 PRO 14 HB3 0.00 -0.00 0.08 -0.04 2.02 2.06 2beyA5 PRO 14 HG2 0.00 0.01 0.04 -0.04 2.03 2.05 2beyA5 PRO 14 HG3 0.00 0.01 0.07 -0.04 2.03 2.07 2beyA5 PRO 14 HD2 0.00 0.06 0.22 -0.04 3.68 3.92 2beyA5 PRO 14 HD3 0.00 0.09 0.25 -0.04 3.65 3.95 2beyA5 PRO 15 HA 0.00 -0.06 0.39 -0.51 4.44 4.26 2beyA5 PRO 15 HB2 0.00 -0.12 0.02 -0.04 2.28 2.15 2beyA5 PRO 15 HB3 0.00 0.32 0.27 -0.04 2.02 2.57 2beyA5 PRO 15 HG2 0.00 -0.04 0.13 -0.04 2.03 2.07 2beyA5 PRO 15 HG3 0.00 0.02 0.12 -0.04 2.03 2.13 2beyA5 PRO 15 HD2 0.00 0.01 0.24 -0.04 3.68 3.89 2beyA5 PRO 15 HD3 0.00 0.17 0.35 -0.04 3.65 4.13 2beyA5 ILE 16 H 0.00 0.08 0.15 -0.55 8.25 7.92 2beyA5 ILE 16 HA 0.00 0.13 0.59 -0.75 4.18 4.14 2beyA5 ILE 16 HB 0.00 -0.08 0.11 -0.04 1.89 1.88 2beyA5 ILE 16 HG12 0.00 0.12 -0.08 -0.04 1.49 1.49 2beyA5 ILE 16 HG13 0.00 -0.04 -0.02 -0.04 1.21 1.11 2beyA5 ILE 16 HG23 0.00 0.01 0.03 -0.04 0.93 0.93 2beyA5 ILE 16 HD13 0.00 0.02 -0.13 -0.04 0.88 0.73