============================================================================= 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 ============================================================================= 2beyA13 CYS 1 H 0.00 0.54 0.14 -0.55 8.50 8.63 2beyA13 CYS 1 HA 0.00 0.36 0.18 -0.75 4.58 4.36 2beyA13 CYS 1 HB2 0.00 0.11 -0.16 -0.04 2.97 2.88 2beyA13 CYS 1 HB3 0.00 -0.10 -0.39 -0.04 2.97 2.45 2beyA13 THR 2 H 0.00 0.15 0.16 -0.55 8.28 8.05 2beyA13 THR 2 HA 0.00 0.16 0.66 -0.75 4.39 4.45 2beyA13 THR 2 HB 0.00 -0.03 0.16 -0.04 4.32 4.41 2beyA13 THR 2 HG23 0.00 0.04 0.07 -0.04 1.22 1.29 2beyA13 LYS 3 H 0.00 0.14 0.13 -0.55 8.42 8.13 2beyA13 LYS 3 HA 0.00 0.19 0.53 -0.75 4.32 4.29 2beyA13 LYS 3 HB2 0.00 -0.02 0.15 -0.04 1.87 1.96 2beyA13 LYS 3 HB3 0.00 -0.00 0.17 -0.04 1.79 1.92 2beyA13 LYS 3 HG2 0.00 -0.02 0.07 -0.04 1.46 1.48 2beyA13 LYS 3 HG3 0.00 0.06 0.08 -0.04 1.46 1.56 2beyA13 LYS 3 HD2 0.00 -0.02 0.03 -0.04 1.69 1.65 2beyA13 LYS 3 HD3 0.00 -0.00 0.01 -0.04 1.68 1.65 2beyA13 LYS 3 HE2 0.00 0.03 -0.05 -0.04 2.99 2.92 2beyA13 LYS 3 HE3 0.00 -0.05 -0.19 -0.04 2.99 2.71 2beyA13 SER 4 H 0.00 0.14 -0.96 -0.55 8.46 7.10 2beyA13 SER 4 HA 0.00 0.18 0.68 -0.75 4.49 4.59 2beyA13 SER 4 HB2 0.00 0.05 -0.11 -0.04 3.95 3.85 2beyA13 SER 4 HB3 0.00 -0.01 -0.08 -0.04 3.93 3.80 2beyA13 ILE 5 H 0.00 0.17 -0.05 -0.55 8.25 7.82 2beyA13 ILE 5 HA 0.00 0.09 0.68 -0.75 4.18 4.20 2beyA13 ILE 5 HB 0.00 -0.02 0.10 -0.04 1.89 1.93 2beyA13 ILE 5 HG12 0.00 0.04 -0.05 -0.04 1.49 1.44 2beyA13 ILE 5 HG13 0.00 -0.00 -0.61 -0.04 1.21 0.55 2beyA13 ILE 5 HG23 0.00 -0.00 -0.07 -0.04 0.93 0.81 2beyA13 ILE 5 HD13 0.00 -0.01 -0.05 -0.04 0.88 0.78 2beyA13 PRO 6 HA 0.00 0.10 0.34 -0.51 4.44 4.37 2beyA13 PRO 6 HB2 0.00 0.12 -0.04 -0.04 2.28 2.32 2beyA13 PRO 6 HB3 0.00 0.00 0.08 -0.04 2.02 2.07 2beyA13 PRO 6 HG2 0.00 0.01 0.07 -0.04 2.03 2.07 2beyA13 PRO 6 HG3 0.00 0.02 0.08 -0.04 2.03 2.08 2beyA13 PRO 6 HD2 0.00 0.06 0.25 -0.04 3.68 3.96 2beyA13 PRO 6 HD3 0.00 0.10 0.24 -0.04 3.65 3.94 2beyA13 PRO 7 HA 0.00 -0.09 0.27 -0.51 4.44 4.11 2beyA13 PRO 7 HB2 0.00 -0.11 -0.10 -0.04 2.28 2.03 2beyA13 PRO 7 HB3 0.00 0.35 0.16 -0.04 2.02 2.49 2beyA13 PRO 7 HG2 0.00 -0.05 0.04 -0.04 2.03 1.98 2beyA13 PRO 7 HG3 0.00 0.06 0.09 -0.04 2.03 2.13 2beyA13 PRO 7 HD2 0.00 0.02 0.20 -0.04 3.68 3.86 2beyA13 PRO 7 HD3 0.00 0.28 0.32 -0.04 3.65 4.21 2beyA13 ILE 8 H 0.00 0.02 0.17 -0.55 8.25 7.89 2beyA13 ILE 8 HA 0.00 0.20 0.96 -0.75 4.18 4.58 2beyA13 ILE 8 HB 0.00 -0.07 0.13 -0.04 1.89 1.91 2beyA13 ILE 8 HG12 0.00 0.00 -0.02 -0.04 1.49 1.43 2beyA13 ILE 8 HG13 0.00 0.16 -0.40 -0.04 1.21 0.93 2beyA13 ILE 8 HG23 0.00 0.01 -0.14 -0.04 0.93 0.76 2beyA13 ILE 8 HD13 0.00 -0.00 -0.04 -0.04 0.88 0.79 2beyA13 CYS 9 H 0.00 0.20 0.11 -0.55 8.50 8.26 2beyA13 CYS 9 HA 0.00 0.19 0.68 -0.75 4.58 4.69 2beyA13 CYS 9 HB2 0.00 0.02 0.06 -0.04 2.97 3.01 2beyA13 CYS 9 HB3 0.00 0.06 -0.01 -0.04 2.97 2.97 2beyA13 THR 10 H 0.00 0.27 0.19 -0.55 8.28 8.19 2beyA13 THR 10 HA 0.00 0.13 0.61 -0.75 4.39 4.38 2beyA13 THR 10 HB 0.00 -0.02 0.13 -0.04 4.32 4.38 2beyA13 THR 10 HG23 0.00 0.06 0.04 -0.04 1.22 1.28 2beyA13 LYS 11 H 0.00 0.13 0.12 -0.55 8.42 8.12 2beyA13 LYS 11 HA 0.00 0.18 0.52 -0.75 4.32 4.27 2beyA13 LYS 11 HB2 0.00 -0.03 0.15 -0.04 1.87 1.95 2beyA13 LYS 11 HB3 0.00 0.02 0.20 -0.04 1.79 1.97 2beyA13 LYS 11 HG2 0.00 0.03 0.03 -0.04 1.46 1.48 2beyA13 LYS 11 HG3 0.00 0.00 -0.02 -0.04 1.46 1.40 2beyA13 LYS 11 HD2 0.00 0.02 0.02 -0.04 1.69 1.69 2beyA13 LYS 11 HD3 0.00 -0.02 0.05 -0.04 1.68 1.67 2beyA13 LYS 11 HE2 0.00 -0.01 0.02 -0.04 2.99 2.97 2beyA13 LYS 11 HE3 0.00 -0.01 0.05 -0.04 2.99 2.99 2beyA13 SER 12 H 0.00 0.22 -0.92 -0.55 8.46 7.21 2beyA13 SER 12 HA 0.00 0.12 0.58 -0.75 4.49 4.43 2beyA13 SER 12 HB2 0.00 0.07 -0.10 -0.04 3.95 3.88 2beyA13 SER 12 HB3 0.00 -0.02 -0.08 -0.04 3.93 3.79 2beyA13 ILE 13 H 0.00 0.16 -0.01 -0.55 8.25 7.85 2beyA13 ILE 13 HA 0.00 0.09 0.74 -0.75 4.18 4.25 2beyA13 ILE 13 HB 0.00 -0.02 0.08 -0.04 1.89 1.92 2beyA13 ILE 13 HG12 0.00 0.11 -0.15 -0.04 1.49 1.41 2beyA13 ILE 13 HG13 0.00 -0.02 -0.36 -0.04 1.21 0.78 2beyA13 ILE 13 HG23 0.00 -0.00 -0.07 -0.04 0.93 0.82 2beyA13 ILE 13 HD13 0.00 -0.01 -0.05 -0.04 0.88 0.79 2beyA13 PRO 14 HA 0.00 0.09 0.38 -0.51 4.44 4.40 2beyA13 PRO 14 HB2 0.00 0.10 -0.04 -0.04 2.28 2.31 2beyA13 PRO 14 HB3 0.00 0.00 0.08 -0.04 2.02 2.06 2beyA13 PRO 14 HG2 0.00 0.02 0.06 -0.04 2.03 2.06 2beyA13 PRO 14 HG3 0.00 0.01 0.07 -0.04 2.03 2.07 2beyA13 PRO 14 HD2 0.00 0.04 0.19 -0.04 3.68 3.87 2beyA13 PRO 14 HD3 0.00 0.11 0.32 -0.04 3.65 4.05 2beyA13 PRO 15 HA 0.00 -0.09 0.31 -0.51 4.44 4.15 2beyA13 PRO 15 HB2 0.00 -0.11 -0.01 -0.04 2.28 2.12 2beyA13 PRO 15 HB3 0.00 0.34 0.23 -0.04 2.02 2.55 2beyA13 PRO 15 HG2 0.00 -0.05 0.10 -0.04 2.03 2.04 2beyA13 PRO 15 HG3 0.00 0.04 0.13 -0.04 2.03 2.16 2beyA13 PRO 15 HD2 0.00 0.01 0.23 -0.04 3.68 3.88 2beyA13 PRO 15 HD3 0.00 0.16 0.37 -0.04 3.65 4.13 2beyA13 ILE 16 H 0.00 0.07 0.12 -0.55 8.25 7.89 2beyA13 ILE 16 HA 0.00 0.14 0.62 -0.75 4.18 4.18 2beyA13 ILE 16 HB 0.00 -0.09 0.11 -0.04 1.89 1.87 2beyA13 ILE 16 HG12 0.00 0.06 -0.09 -0.04 1.49 1.42 2beyA13 ILE 16 HG13 0.00 -0.03 -0.03 -0.04 1.21 1.11 2beyA13 ILE 16 HG23 0.00 0.00 0.03 -0.04 0.93 0.93 2beyA13 ILE 16 HD13 0.00 0.04 -0.13 -0.04 0.88 0.75