============================================================================= 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 ============================================================================= 1i8hA9 LYS 1 HA 0.00 -0.09 0.20 -0.75 4.32 3.68 1i8hA9 LYS 1 HB2 0.00 -0.02 0.04 -0.04 1.87 1.85 1i8hA9 LYS 1 HB3 0.00 -0.01 0.05 -0.04 1.79 1.78 1i8hA9 LYS 1 HG2 0.00 -0.03 0.00 -0.04 1.46 1.40 1i8hA9 LYS 1 HG3 0.00 -0.02 -0.02 -0.04 1.46 1.38 1i8hA9 LYS 1 HD2 0.00 0.12 -0.21 -0.04 1.69 1.55 1i8hA9 LYS 1 HD3 0.00 -0.03 -0.06 -0.04 1.68 1.56 1i8hA9 LYS 1 HE2 0.00 -0.04 -0.10 -0.04 2.99 2.81 1i8hA9 LYS 1 HE3 0.00 -0.06 -0.28 -0.04 2.99 2.61 1i8hA9 VAL 2 H 0.00 0.06 0.08 -0.55 8.24 7.82 1i8hA9 VAL 2 HA 0.00 0.09 0.51 -0.75 4.13 3.98 1i8hA9 VAL 2 HB 0.00 0.03 0.07 -0.04 2.12 2.18 1i8hA9 VAL 2 HG13 0.00 -0.01 0.02 -0.04 0.97 0.94 1i8hA9 VAL 2 HG23 0.00 -0.01 -0.07 -0.04 0.95 0.83 1i8hA9 SER 3 H 0.00 0.14 0.05 -0.55 8.46 8.10 1i8hA9 SER 3 HA 0.00 0.20 0.67 -0.75 4.49 4.61 1i8hA9 SER 3 HB2 0.00 -0.03 0.14 -0.04 3.95 4.02 1i8hA9 SER 3 HB3 0.00 -0.01 0.03 -0.04 3.93 3.91 1i8hA9 VAL 4 H 0.00 0.23 -0.26 -0.55 8.24 7.66 1i8hA9 VAL 4 HA 0.00 0.02 0.52 -0.75 4.13 3.91 1i8hA9 VAL 4 HB 0.00 -0.05 0.00 -0.04 2.12 2.03 1i8hA9 VAL 4 HG13 0.00 0.02 0.06 -0.04 0.97 1.01 1i8hA9 VAL 4 HG23 0.00 0.00 -0.04 -0.04 0.95 0.87 1i8hA9 VAL 5 H 0.00 0.14 0.13 -0.55 8.24 7.96 1i8hA9 VAL 5 HA 0.00 -0.05 0.38 -0.75 4.13 3.71 1i8hA9 VAL 5 HB 0.00 0.13 0.24 -0.04 2.12 2.45 1i8hA9 VAL 5 HG13 0.00 0.00 0.00 -0.04 0.97 0.93 1i8hA9 VAL 5 HG23 0.00 -0.02 -0.15 -0.04 0.95 0.73 1i8hA9 ARG 6 H 0.00 0.11 0.04 -0.55 8.46 8.06 1i8hA9 ARG 6 HA 0.00 0.21 0.58 -0.75 4.34 4.38 1i8hA9 ARG 6 HB2 0.00 0.03 -0.04 -0.04 1.90 1.85 1i8hA9 ARG 6 HB3 0.00 0.10 -0.55 -0.04 1.80 1.31 1i8hA9 ARG 6 HG2 0.00 -0.10 -0.01 -0.04 1.67 1.52 1i8hA9 ARG 6 HG3 0.00 0.02 -0.00 -0.04 1.67 1.65 1i8hA9 ARG 6 HD2 0.00 -0.00 0.00 -0.04 3.22 3.18 1i8hA9 ARG 6 HD3 0.00 0.16 0.02 -0.04 3.22 3.36 1i8hA9 PRO 8 HA 0.00 -0.05 0.23 -0.51 4.44 4.10 1i8hA9 PRO 8 HB2 0.00 0.00 0.01 -0.04 2.28 2.25 1i8hA9 PRO 8 HB3 0.00 -0.04 0.02 -0.04 2.02 1.96 1i8hA9 PRO 8 HG2 0.00 0.01 0.12 -0.04 2.03 2.12 1i8hA9 PRO 8 HG3 0.00 -0.03 0.02 -0.04 2.03 1.98 1i8hA9 PRO 8 HD2 0.00 0.04 0.69 -0.04 3.68 4.37 1i8hA9 PRO 8 HD3 0.00 -0.04 -1.16 -0.04 3.65 2.41 1i8hA9 PRO 9 HA 0.00 0.07 0.42 -0.51 4.44 4.42 1i8hA9 PRO 9 HB2 0.00 0.04 0.02 -0.04 2.28 2.30 1i8hA9 PRO 9 HB3 0.00 -0.01 0.09 -0.04 2.02 2.06 1i8hA9 PRO 9 HG2 0.00 0.08 0.13 -0.04 2.03 2.20 1i8hA9 PRO 9 HG3 0.00 0.02 0.08 -0.04 2.03 2.09 1i8hA9 PRO 9 HD2 0.00 0.17 0.21 -0.04 3.68 4.02 1i8hA9 PRO 9 HD3 0.00 0.07 0.14 -0.04 3.65 3.82 1i8hA9 LYS 10 H 0.00 0.21 -0.02 -0.55 8.42 8.06 1i8hA9 LYS 10 HA 0.00 0.06 0.12 -0.75 4.32 3.74 1i8hA9 LYS 10 HB2 0.00 -0.05 0.14 -0.04 1.87 1.91 1i8hA9 LYS 10 HB3 0.00 0.15 0.17 -0.04 1.79 2.07 1i8hA9 LYS 10 HG2 0.00 -0.03 -0.05 -0.04 1.46 1.33 1i8hA9 LYS 10 HG3 0.00 -0.08 -0.11 -0.04 1.46 1.23 1i8hA9 LYS 10 HD2 0.00 -0.07 -0.09 -0.04 1.69 1.49 1i8hA9 LYS 10 HD3 0.00 0.16 -0.31 -0.04 1.68 1.49 1i8hA9 LYS 10 HE2 0.00 -0.04 -0.09 -0.04 2.99 2.82 1i8hA9 LYS 10 HE3 0.00 -0.09 -0.06 -0.04 2.99 2.80 1i8hA9 SER 11 H 0.00 0.07 0.04 -0.55 8.46 8.02 1i8hA9 SER 11 HA 0.00 0.02 0.25 -0.75 4.49 4.01 1i8hA9 SER 11 HB2 0.00 -0.05 0.10 -0.04 3.95 3.97 1i8hA9 SER 11 HB3 0.00 0.03 0.05 -0.04 3.93 3.97 1i8hA9 PRO 12 HA 0.00 0.12 0.51 -0.51 4.44 4.56 1i8hA9 PRO 12 HB2 0.00 0.01 0.00 -0.04 2.28 2.26 1i8hA9 PRO 12 HB3 0.00 0.04 0.09 -0.04 2.02 2.11 1i8hA9 PRO 12 HG2 0.00 0.01 0.07 -0.04 2.03 2.06 1i8hA9 PRO 12 HG3 0.00 0.06 0.05 -0.04 2.03 2.10 1i8hA9 PRO 12 HD2 0.00 0.08 0.18 -0.04 3.68 3.90 1i8hA9 PRO 12 HD3 0.00 0.14 0.11 -0.04 3.65 3.86 1i8hA9 SER 13 H 0.00 0.16 -0.25 -0.55 8.46 7.82 1i8hA9 SER 13 HA 0.00 0.21 0.39 -0.75 4.49 4.33 1i8hA9 SER 13 HB2 0.00 -0.02 0.03 -0.04 3.95 3.93 1i8hA9 SER 13 HB3 0.00 0.02 0.03 -0.04 3.93 3.93