============================================================================= 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 ============================================================================= 2beyA15 CYS 1 H 0.00 0.59 0.19 -0.55 8.50 8.74 2beyA15 CYS 1 HA 0.00 0.39 0.18 -0.75 4.58 4.39 2beyA15 CYS 1 HB2 0.00 0.10 -0.15 -0.04 2.97 2.88 2beyA15 CYS 1 HB3 0.00 -0.10 -0.31 -0.04 2.97 2.51 2beyA15 THR 2 H 0.00 0.11 0.16 -0.55 8.28 7.99 2beyA15 THR 2 HA 0.00 0.15 0.65 -0.75 4.39 4.44 2beyA15 THR 2 HB 0.00 -0.04 0.13 -0.04 4.32 4.38 2beyA15 THR 2 HG23 0.00 0.04 0.06 -0.04 1.22 1.28 2beyA15 LYS 3 H 0.00 0.14 0.12 -0.55 8.42 8.13 2beyA15 LYS 3 HA 0.00 0.20 0.56 -0.75 4.32 4.33 2beyA15 LYS 3 HB2 0.00 -0.00 0.12 -0.04 1.87 1.95 2beyA15 LYS 3 HB3 0.00 -0.01 0.14 -0.04 1.79 1.88 2beyA15 LYS 3 HG2 0.00 -0.00 0.14 -0.04 1.46 1.55 2beyA15 LYS 3 HG3 0.00 0.05 0.08 -0.04 1.46 1.54 2beyA15 LYS 3 HD2 0.00 -0.02 0.04 -0.04 1.69 1.67 2beyA15 LYS 3 HD3 0.00 -0.01 0.04 -0.04 1.68 1.67 2beyA15 LYS 3 HE2 0.00 0.01 0.00 -0.04 2.99 2.97 2beyA15 LYS 3 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 2beyA15 SER 4 H 0.00 0.11 -0.96 -0.55 8.46 7.06 2beyA15 SER 4 HA 0.00 0.18 0.68 -0.75 4.49 4.59 2beyA15 SER 4 HB2 0.00 0.02 -0.05 -0.04 3.95 3.88 2beyA15 SER 4 HB3 0.00 -0.04 -0.09 -0.04 3.93 3.76 2beyA15 ILE 5 H 0.00 0.17 -0.03 -0.55 8.25 7.85 2beyA15 ILE 5 HA 0.00 0.10 0.70 -0.75 4.18 4.23 2beyA15 ILE 5 HB 0.00 -0.01 0.11 -0.04 1.89 1.95 2beyA15 ILE 5 HG12 0.00 -0.04 -0.67 -0.04 1.49 0.73 2beyA15 ILE 5 HG13 0.00 -0.01 -0.09 -0.04 1.21 1.07 2beyA15 ILE 5 HG23 0.00 0.00 -0.05 -0.04 0.93 0.84 2beyA15 ILE 5 HD13 0.00 0.00 -0.05 -0.04 0.88 0.80 2beyA15 PRO 6 HA 0.00 0.10 0.36 -0.51 4.44 4.38 2beyA15 PRO 6 HB2 0.00 0.12 -0.04 -0.04 2.28 2.32 2beyA15 PRO 6 HB3 0.00 0.00 0.08 -0.04 2.02 2.06 2beyA15 PRO 6 HG2 0.00 0.01 0.07 -0.04 2.03 2.07 2beyA15 PRO 6 HG3 0.00 0.01 0.08 -0.04 2.03 2.08 2beyA15 PRO 6 HD2 0.00 0.05 0.21 -0.04 3.68 3.90 2beyA15 PRO 6 HD3 0.00 0.11 0.29 -0.04 3.65 4.01 2beyA15 PRO 7 HA 0.00 -0.08 0.27 -0.51 4.44 4.12 2beyA15 PRO 7 HB2 0.00 -0.09 -0.09 -0.04 2.28 2.06 2beyA15 PRO 7 HB3 0.00 0.33 0.16 -0.04 2.02 2.46 2beyA15 PRO 7 HG2 0.00 -0.04 0.05 -0.04 2.03 2.00 2beyA15 PRO 7 HG3 0.00 0.05 0.08 -0.04 2.03 2.13 2beyA15 PRO 7 HD2 0.00 0.01 0.21 -0.04 3.68 3.86 2beyA15 PRO 7 HD3 0.00 0.29 0.33 -0.04 3.65 4.23 2beyA15 ILE 8 H 0.00 0.00 0.17 -0.55 8.25 7.87 2beyA15 ILE 8 HA 0.00 0.19 0.97 -0.75 4.18 4.59 2beyA15 ILE 8 HB 0.00 -0.08 0.15 -0.04 1.89 1.92 2beyA15 ILE 8 HG12 0.00 0.02 -0.05 -0.04 1.49 1.42 2beyA15 ILE 8 HG13 0.00 0.13 -0.46 -0.04 1.21 0.84 2beyA15 ILE 8 HG23 0.00 0.00 -0.07 -0.04 0.93 0.82 2beyA15 ILE 8 HD13 0.00 -0.02 -0.03 -0.04 0.88 0.80 2beyA15 CYS 9 H 0.00 0.19 0.11 -0.55 8.50 8.24 2beyA15 CYS 9 HA 0.00 0.35 0.68 -0.75 4.58 4.85 2beyA15 CYS 9 HB2 0.00 0.00 0.02 -0.04 2.97 2.95 2beyA15 CYS 9 HB3 0.00 0.05 0.00 -0.04 2.97 2.98 2beyA15 THR 10 H 0.00 0.22 0.20 -0.55 8.28 8.15 2beyA15 THR 10 HA 0.00 0.18 0.79 -0.75 4.39 4.60 2beyA15 THR 10 HB 0.00 -0.04 0.09 -0.04 4.32 4.32 2beyA15 THR 10 HG23 0.00 0.02 -0.01 -0.04 1.22 1.19 2beyA15 LYS 11 H 0.00 0.15 0.11 -0.55 8.42 8.12 2beyA15 LYS 11 HA 0.00 0.17 0.49 -0.75 4.32 4.23 2beyA15 LYS 11 HB2 0.00 -0.03 0.14 -0.04 1.87 1.94 2beyA15 LYS 11 HB3 0.00 0.02 0.21 -0.04 1.79 1.98 2beyA15 LYS 11 HG2 0.00 -0.00 0.05 -0.04 1.46 1.46 2beyA15 LYS 11 HG3 0.00 0.04 0.02 -0.04 1.46 1.48 2beyA15 LYS 11 HD2 0.00 0.07 -0.26 -0.04 1.69 1.46 2beyA15 LYS 11 HD3 0.00 -0.08 0.08 -0.04 1.68 1.64 2beyA15 LYS 11 HE2 0.00 -0.02 0.02 -0.04 2.99 2.94 2beyA15 LYS 11 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 2beyA15 SER 12 H 0.00 0.22 -0.93 -0.55 8.46 7.21 2beyA15 SER 12 HA 0.00 0.12 0.59 -0.75 4.49 4.44 2beyA15 SER 12 HB2 0.00 0.10 -0.15 -0.04 3.95 3.86 2beyA15 SER 12 HB3 0.00 0.00 -0.06 -0.04 3.93 3.83 2beyA15 ILE 13 H 0.00 0.16 0.01 -0.55 8.25 7.87 2beyA15 ILE 13 HA 0.00 0.10 0.77 -0.75 4.18 4.29 2beyA15 ILE 13 HB 0.00 -0.01 0.10 -0.04 1.89 1.93 2beyA15 ILE 13 HG12 0.00 0.00 -0.06 -0.04 1.49 1.39 2beyA15 ILE 13 HG13 0.00 0.10 -0.51 -0.04 1.21 0.77 2beyA15 ILE 13 HG23 0.00 0.00 -0.07 -0.04 0.93 0.82 2beyA15 ILE 13 HD13 0.00 -0.00 -0.07 -0.04 0.88 0.77 2beyA15 PRO 14 HA 0.00 0.09 0.39 -0.51 4.44 4.40 2beyA15 PRO 14 HB2 0.00 0.11 -0.04 -0.04 2.28 2.31 2beyA15 PRO 14 HB3 0.00 -0.00 0.08 -0.04 2.02 2.06 2beyA15 PRO 14 HG2 0.00 0.01 0.05 -0.04 2.03 2.05 2beyA15 PRO 14 HG3 0.00 0.01 0.07 -0.04 2.03 2.07 2beyA15 PRO 14 HD2 0.00 0.05 0.22 -0.04 3.68 3.91 2beyA15 PRO 14 HD3 0.00 0.10 0.26 -0.04 3.65 3.96 2beyA15 PRO 15 HA 0.00 -0.09 0.37 -0.51 4.44 4.21 2beyA15 PRO 15 HB2 0.00 -0.10 0.02 -0.04 2.28 2.16 2beyA15 PRO 15 HB3 0.00 0.34 0.28 -0.04 2.02 2.60 2beyA15 PRO 15 HG2 0.00 -0.05 0.11 -0.04 2.03 2.05 2beyA15 PRO 15 HG3 0.00 0.03 0.13 -0.04 2.03 2.14 2beyA15 PRO 15 HD2 0.00 0.00 0.24 -0.04 3.68 3.89 2beyA15 PRO 15 HD3 0.00 0.17 0.37 -0.04 3.65 4.15 2beyA15 ILE 16 H 0.00 0.05 0.14 -0.55 8.25 7.89 2beyA15 ILE 16 HA 0.00 0.14 0.60 -0.75 4.18 4.16 2beyA15 ILE 16 HB 0.00 -0.08 0.12 -0.04 1.89 1.89 2beyA15 ILE 16 HG12 0.00 0.07 -0.07 -0.04 1.49 1.45 2beyA15 ILE 16 HG13 0.00 -0.03 -0.01 -0.04 1.21 1.12 2beyA15 ILE 16 HG23 0.00 0.00 0.04 -0.04 0.93 0.93 2beyA15 ILE 16 HD13 0.00 0.02 -0.11 -0.04 0.88 0.75