============================================================================= 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 ============================================================================= 1i8hA8 LYS 1 HA 0.00 -0.07 0.21 -0.75 4.32 3.71 1i8hA8 LYS 1 HB2 0.00 -0.01 0.07 -0.04 1.87 1.89 1i8hA8 LYS 1 HB3 0.00 -0.01 0.12 -0.04 1.79 1.86 1i8hA8 LYS 1 HG2 0.00 -0.01 0.02 -0.04 1.46 1.43 1i8hA8 LYS 1 HG3 0.00 -0.03 -0.07 -0.04 1.46 1.32 1i8hA8 LYS 1 HD2 0.00 0.00 0.05 -0.04 1.69 1.70 1i8hA8 LYS 1 HD3 0.00 -0.03 0.03 -0.04 1.68 1.64 1i8hA8 LYS 1 HE2 0.00 -0.00 0.05 -0.04 2.99 3.00 1i8hA8 LYS 1 HE3 0.00 -0.07 0.02 -0.04 2.99 2.90 1i8hA8 VAL 2 H 0.00 0.11 -0.00 -0.55 8.24 7.80 1i8hA8 VAL 2 HA 0.00 0.13 0.40 -0.75 4.13 3.91 1i8hA8 VAL 2 HB 0.00 -0.04 0.15 -0.04 2.12 2.19 1i8hA8 VAL 2 HG13 0.00 -0.02 0.08 -0.04 0.97 0.99 1i8hA8 VAL 2 HG23 0.00 0.02 -0.11 -0.04 0.95 0.82 1i8hA8 SER 3 H 0.00 0.27 -0.02 -0.55 8.46 8.16 1i8hA8 SER 3 HA 0.00 0.05 0.46 -0.75 4.49 4.25 1i8hA8 SER 3 HB2 0.00 0.17 -0.15 -0.04 3.95 3.94 1i8hA8 SER 3 HB3 0.00 -0.02 -0.11 -0.04 3.93 3.76 1i8hA8 VAL 4 H 0.00 0.08 0.09 -0.55 8.24 7.85 1i8hA8 VAL 4 HA 0.00 -0.04 0.38 -0.75 4.13 3.72 1i8hA8 VAL 4 HB 0.00 0.13 -0.09 -0.04 2.12 2.12 1i8hA8 VAL 4 HG13 0.00 0.01 -0.10 -0.04 0.97 0.84 1i8hA8 VAL 4 HG23 0.00 -0.01 -0.15 -0.04 0.95 0.75 1i8hA8 VAL 5 H 0.00 0.11 0.13 -0.55 8.24 7.93 1i8hA8 VAL 5 HA 0.00 0.20 0.84 -0.75 4.13 4.41 1i8hA8 VAL 5 HB 0.00 -0.01 0.10 -0.04 2.12 2.16 1i8hA8 VAL 5 HG13 0.00 0.02 -0.00 -0.04 0.97 0.94 1i8hA8 VAL 5 HG23 0.00 -0.00 -0.13 -0.04 0.95 0.78 1i8hA8 ARG 6 H 0.00 0.19 0.07 -0.55 8.46 8.16 1i8hA8 ARG 6 HA 0.00 0.21 0.67 -0.75 4.34 4.46 1i8hA8 ARG 6 HB2 0.00 0.02 -0.05 -0.04 1.90 1.83 1i8hA8 ARG 6 HB3 0.00 0.04 0.01 -0.04 1.80 1.81 1i8hA8 ARG 6 HG2 0.00 -0.07 -0.58 -0.04 1.67 0.98 1i8hA8 ARG 6 HG3 0.00 0.03 -0.15 -0.04 1.67 1.50 1i8hA8 ARG 6 HD2 0.00 -0.03 -0.10 -0.04 3.22 3.05 1i8hA8 ARG 6 HD3 0.00 0.00 -0.05 -0.04 3.22 3.14 1i8hA8 PRO 8 HA 0.00 -0.05 0.21 -0.51 4.44 4.09 1i8hA8 PRO 8 HB2 0.00 -0.01 0.03 -0.04 2.28 2.26 1i8hA8 PRO 8 HB3 0.00 -0.02 0.00 -0.04 2.02 1.96 1i8hA8 PRO 8 HG2 0.00 -0.01 0.14 -0.04 2.03 2.12 1i8hA8 PRO 8 HG3 0.00 -0.01 0.10 -0.04 2.03 2.09 1i8hA8 PRO 8 HD2 0.00 -0.02 0.01 -0.04 3.68 3.63 1i8hA8 PRO 8 HD3 0.00 0.20 3.62 -0.04 3.65 7.43 1i8hA8 PRO 9 HA 0.00 0.10 0.60 -0.51 4.44 4.63 1i8hA8 PRO 9 HB2 0.00 0.04 0.09 -0.04 2.28 2.36 1i8hA8 PRO 9 HB3 0.00 0.02 0.10 -0.04 2.02 2.10 1i8hA8 PRO 9 HG2 0.00 0.01 0.14 -0.04 2.03 2.14 1i8hA8 PRO 9 HG3 0.00 0.03 0.09 -0.04 2.03 2.11 1i8hA8 PRO 9 HD2 0.00 0.15 0.16 -0.04 3.68 3.96 1i8hA8 PRO 9 HD3 0.00 0.10 0.14 -0.04 3.65 3.84 1i8hA8 LYS 10 H 0.00 0.44 0.18 -0.55 8.42 8.49 1i8hA8 LYS 10 HA 0.00 -0.04 0.15 -0.75 4.32 3.67 1i8hA8 LYS 10 HB2 0.00 0.07 0.14 -0.04 1.87 2.04 1i8hA8 LYS 10 HB3 0.00 -0.04 0.19 -0.04 1.79 1.90 1i8hA8 LYS 10 HG2 0.00 -0.04 0.02 -0.04 1.46 1.41 1i8hA8 LYS 10 HG3 0.00 0.03 -0.06 -0.04 1.46 1.39 1i8hA8 LYS 10 HD2 0.00 -0.04 0.00 -0.04 1.69 1.61 1i8hA8 LYS 10 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.59 1i8hA8 LYS 10 HE2 0.00 -0.03 -0.08 -0.04 2.99 2.84 1i8hA8 LYS 10 HE3 0.00 0.23 -0.21 -0.04 2.99 2.97 1i8hA8 SER 11 H 0.00 0.04 0.17 -0.55 8.46 8.11 1i8hA8 SER 11 HA 0.00 0.14 0.35 -0.75 4.49 4.23 1i8hA8 SER 11 HB2 0.00 -0.11 0.11 -0.04 3.95 3.92 1i8hA8 SER 11 HB3 0.00 -0.03 0.13 -0.04 3.93 3.99 1i8hA8 PRO 12 HA 0.00 0.12 0.51 -0.51 4.44 4.56 1i8hA8 PRO 12 HB2 0.00 0.03 0.04 -0.04 2.28 2.30 1i8hA8 PRO 12 HB3 0.00 0.04 0.13 -0.04 2.02 2.15 1i8hA8 PRO 12 HG2 0.00 -0.00 0.06 -0.04 2.03 2.05 1i8hA8 PRO 12 HG3 0.00 0.05 0.07 -0.04 2.03 2.11 1i8hA8 PRO 12 HD2 0.00 0.08 0.22 -0.04 3.68 3.94 1i8hA8 PRO 12 HD3 0.00 0.16 0.14 -0.04 3.65 3.91 1i8hA8 SER 13 H 0.00 -0.01 -0.58 -0.55 8.46 7.32 1i8hA8 SER 13 HA 0.00 0.16 0.02 -0.75 4.49 3.92 1i8hA8 SER 13 HB2 0.00 -0.04 -0.02 -0.04 3.95 3.85 1i8hA8 SER 13 HB3 0.00 -0.01 0.05 -0.04 3.93 3.94