============================================================================= 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 ============================================================================= 2beyA12 CYS 1 H 0.00 0.58 0.15 -0.55 8.50 8.68 2beyA12 CYS 1 HA 0.00 0.33 0.13 -0.75 4.58 4.28 2beyA12 CYS 1 HB2 0.00 0.09 -0.16 -0.04 2.97 2.85 2beyA12 CYS 1 HB3 0.00 -0.08 -0.30 -0.04 2.97 2.55 2beyA12 THR 2 H 0.00 0.11 0.13 -0.55 8.28 7.97 2beyA12 THR 2 HA 0.00 0.19 0.76 -0.75 4.39 4.58 2beyA12 THR 2 HB 0.00 -0.03 0.10 -0.04 4.32 4.35 2beyA12 THR 2 HG23 0.00 0.02 0.02 -0.04 1.22 1.22 2beyA12 LYS 3 H 0.00 0.15 0.12 -0.55 8.42 8.13 2beyA12 LYS 3 HA 0.00 0.17 0.44 -0.75 4.32 4.18 2beyA12 LYS 3 HB2 0.00 -0.00 0.16 -0.04 1.87 1.98 2beyA12 LYS 3 HB3 0.00 0.03 0.16 -0.04 1.79 1.94 2beyA12 LYS 3 HG2 0.00 0.01 0.04 -0.04 1.46 1.47 2beyA12 LYS 3 HG3 0.00 -0.02 0.11 -0.04 1.46 1.51 2beyA12 LYS 3 HD2 0.00 0.02 0.03 -0.04 1.69 1.70 2beyA12 LYS 3 HD3 0.00 0.01 0.03 -0.04 1.68 1.68 2beyA12 LYS 3 HE2 0.00 0.00 0.05 -0.04 2.99 3.00 2beyA12 LYS 3 HE3 0.00 0.00 0.02 -0.04 2.99 2.98 2beyA12 SER 4 H 0.00 0.26 -0.94 -0.55 8.46 7.23 2beyA12 SER 4 HA 0.00 0.17 0.68 -0.75 4.49 4.60 2beyA12 SER 4 HB2 0.00 0.06 -0.13 -0.04 3.95 3.84 2beyA12 SER 4 HB3 0.00 0.01 -0.07 -0.04 3.93 3.83 2beyA12 ILE 5 H 0.00 0.18 -0.04 -0.55 8.25 7.84 2beyA12 ILE 5 HA 0.00 0.09 0.66 -0.75 4.18 4.17 2beyA12 ILE 5 HB 0.00 -0.01 0.11 -0.04 1.89 1.96 2beyA12 ILE 5 HG12 0.00 -0.11 -0.62 -0.04 1.49 0.72 2beyA12 ILE 5 HG13 0.00 -0.01 -0.09 -0.04 1.21 1.07 2beyA12 ILE 5 HG23 0.00 0.00 -0.02 -0.04 0.93 0.87 2beyA12 ILE 5 HD13 0.00 0.05 -0.08 -0.04 0.88 0.81 2beyA12 PRO 6 HA 0.00 0.11 0.34 -0.51 4.44 4.38 2beyA12 PRO 6 HB2 0.00 0.11 -0.06 -0.04 2.28 2.29 2beyA12 PRO 6 HB3 0.00 0.01 0.08 -0.04 2.02 2.07 2beyA12 PRO 6 HG2 0.00 0.00 0.07 -0.04 2.03 2.06 2beyA12 PRO 6 HG3 0.00 0.02 0.08 -0.04 2.03 2.09 2beyA12 PRO 6 HD2 0.00 0.07 0.26 -0.04 3.68 3.97 2beyA12 PRO 6 HD3 0.00 0.10 0.23 -0.04 3.65 3.94 2beyA12 PRO 7 HA 0.00 -0.07 0.31 -0.51 4.44 4.17 2beyA12 PRO 7 HB2 0.00 -0.09 -0.10 -0.04 2.28 2.04 2beyA12 PRO 7 HB3 0.00 0.33 0.16 -0.04 2.02 2.47 2beyA12 PRO 7 HG2 0.00 -0.04 0.07 -0.04 2.03 2.02 2beyA12 PRO 7 HG3 0.00 0.07 0.09 -0.04 2.03 2.15 2beyA12 PRO 7 HD2 0.00 0.02 0.20 -0.04 3.68 3.87 2beyA12 PRO 7 HD3 0.00 0.28 0.30 -0.04 3.65 4.19 2beyA12 ILE 8 H 0.00 0.04 0.17 -0.55 8.25 7.91 2beyA12 ILE 8 HA 0.00 0.18 0.93 -0.75 4.18 4.54 2beyA12 ILE 8 HB 0.00 -0.05 0.14 -0.04 1.89 1.94 2beyA12 ILE 8 HG12 0.00 0.11 -0.17 -0.04 1.49 1.39 2beyA12 ILE 8 HG13 0.00 -0.06 0.02 -0.04 1.21 1.13 2beyA12 ILE 8 HG23 0.00 0.02 -0.04 -0.04 0.93 0.87 2beyA12 ILE 8 HD13 0.00 -0.01 -0.01 -0.04 0.88 0.82 2beyA12 CYS 9 H 0.00 0.21 0.13 -0.55 8.50 8.29 2beyA12 CYS 9 HA 0.00 0.33 0.72 -0.75 4.58 4.87 2beyA12 CYS 9 HB2 0.00 0.02 0.04 -0.04 2.97 2.99 2beyA12 CYS 9 HB3 0.00 0.02 0.03 -0.04 2.97 2.98 2beyA12 THR 10 H 0.00 0.25 0.21 -0.55 8.28 8.19 2beyA12 THR 10 HA 0.00 0.14 0.68 -0.75 4.39 4.45 2beyA12 THR 10 HB 0.00 -0.03 0.09 -0.04 4.32 4.34 2beyA12 THR 10 HG23 0.00 0.03 0.02 -0.04 1.22 1.22 2beyA12 LYS 11 H 0.00 0.14 0.11 -0.55 8.42 8.12 2beyA12 LYS 11 HA 0.00 0.17 0.46 -0.75 4.32 4.19 2beyA12 LYS 11 HB2 0.00 -0.02 0.16 -0.04 1.87 1.97 2beyA12 LYS 11 HB3 0.00 0.02 0.17 -0.04 1.79 1.94 2beyA12 LYS 11 HG2 0.00 0.05 0.00 -0.04 1.46 1.47 2beyA12 LYS 11 HG3 0.00 -0.03 0.11 -0.04 1.46 1.50 2beyA12 LYS 11 HD2 0.00 -0.01 0.04 -0.04 1.69 1.69 2beyA12 LYS 11 HD3 0.00 0.03 0.02 -0.04 1.68 1.68 2beyA12 LYS 11 HE2 0.00 0.01 0.03 -0.04 2.99 2.99 2beyA12 LYS 11 HE3 0.00 -0.01 0.03 -0.04 2.99 2.96 2beyA12 SER 12 H 0.00 0.35 -0.85 -0.55 8.46 7.42 2beyA12 SER 12 HA 0.00 0.11 0.57 -0.75 4.49 4.42 2beyA12 SER 12 HB2 0.00 0.10 -0.13 -0.04 3.95 3.88 2beyA12 SER 12 HB3 0.00 -0.01 -0.07 -0.04 3.93 3.80 2beyA12 ILE 13 H 0.00 0.16 -0.01 -0.55 8.25 7.85 2beyA12 ILE 13 HA 0.00 0.08 0.72 -0.75 4.18 4.22 2beyA12 ILE 13 HB 0.00 -0.02 0.07 -0.04 1.89 1.90 2beyA12 ILE 13 HG12 0.00 0.17 -0.24 -0.04 1.49 1.38 2beyA12 ILE 13 HG13 0.00 -0.00 -0.22 -0.04 1.21 0.95 2beyA12 ILE 13 HG23 0.00 0.01 -0.15 -0.04 0.93 0.75 2beyA12 ILE 13 HD13 0.00 -0.01 -0.03 -0.04 0.88 0.80 2beyA12 PRO 14 HA 0.00 0.08 0.38 -0.51 4.44 4.39 2beyA12 PRO 14 HB2 0.00 0.12 0.01 -0.04 2.28 2.37 2beyA12 PRO 14 HB3 0.00 -0.01 0.10 -0.04 2.02 2.06 2beyA12 PRO 14 HG2 0.00 0.02 0.07 -0.04 2.03 2.08 2beyA12 PRO 14 HG3 0.00 0.00 0.08 -0.04 2.03 2.08 2beyA12 PRO 14 HD2 0.00 0.07 0.27 -0.04 3.68 3.97 2beyA12 PRO 14 HD3 0.00 0.08 0.23 -0.04 3.65 3.91 2beyA12 PRO 15 HA 0.00 -0.06 0.30 -0.51 4.44 4.17 2beyA12 PRO 15 HB2 0.00 -0.09 0.00 -0.04 2.28 2.15 2beyA12 PRO 15 HB3 0.00 0.28 0.25 -0.04 2.02 2.51 2beyA12 PRO 15 HG2 0.00 -0.05 0.06 -0.04 2.03 2.00 2beyA12 PRO 15 HG3 0.00 0.03 0.11 -0.04 2.03 2.13 2beyA12 PRO 15 HD2 0.00 0.01 0.23 -0.04 3.68 3.88 2beyA12 PRO 15 HD3 0.00 0.18 0.35 -0.04 3.65 4.14 2beyA12 ILE 16 H 0.00 0.08 0.13 -0.55 8.25 7.91 2beyA12 ILE 16 HA 0.00 0.15 0.62 -0.75 4.18 4.20 2beyA12 ILE 16 HB 0.00 -0.09 0.08 -0.04 1.89 1.84 2beyA12 ILE 16 HG12 0.00 -0.01 -0.03 -0.04 1.49 1.41 2beyA12 ILE 16 HG13 0.00 0.17 -0.32 -0.04 1.21 1.03 2beyA12 ILE 16 HG23 0.00 0.02 0.03 -0.04 0.93 0.94 2beyA12 ILE 16 HD13 0.00 -0.01 -0.06 -0.04 0.88 0.77