============================================================================= 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 ============================================================================= 1i8hA6 LYS 1 HA 0.00 -0.07 0.16 -0.75 4.32 3.66 1i8hA6 LYS 1 HB2 0.00 0.00 0.03 -0.04 1.87 1.87 1i8hA6 LYS 1 HB3 0.00 -0.01 0.07 -0.04 1.79 1.80 1i8hA6 LYS 1 HG2 0.00 -0.00 -0.14 -0.04 1.46 1.27 1i8hA6 LYS 1 HG3 0.00 -0.01 -0.01 -0.04 1.46 1.40 1i8hA6 LYS 1 HD2 0.00 0.00 -0.00 -0.04 1.69 1.65 1i8hA6 LYS 1 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.63 1i8hA6 LYS 1 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 1i8hA6 LYS 1 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.91 1i8hA6 VAL 2 H 0.00 0.09 0.03 -0.55 8.24 7.81 1i8hA6 VAL 2 HA 0.00 0.01 0.38 -0.75 4.13 3.77 1i8hA6 VAL 2 HB 0.00 0.02 0.11 -0.04 2.12 2.20 1i8hA6 VAL 2 HG13 0.00 -0.00 0.02 -0.04 0.97 0.95 1i8hA6 VAL 2 HG23 0.00 -0.02 0.05 -0.04 0.95 0.94 1i8hA6 SER 3 H 0.00 0.21 0.11 -0.55 8.46 8.23 1i8hA6 SER 3 HA 0.00 -0.02 0.34 -0.75 4.49 4.06 1i8hA6 SER 3 HB2 0.00 -0.07 -0.06 -0.04 3.95 3.77 1i8hA6 SER 3 HB3 0.00 0.13 -0.14 -0.04 3.93 3.87 1i8hA6 VAL 4 H 0.00 0.59 0.06 -0.55 8.24 8.33 1i8hA6 VAL 4 HA 0.00 0.08 0.62 -0.75 4.13 4.08 1i8hA6 VAL 4 HB 0.00 0.00 0.14 -0.04 2.12 2.22 1i8hA6 VAL 4 HG13 0.00 -0.01 -0.13 -0.04 0.97 0.80 1i8hA6 VAL 4 HG23 0.00 0.01 0.01 -0.04 0.95 0.93 1i8hA6 VAL 5 H 0.00 0.29 0.10 -0.55 8.24 8.09 1i8hA6 VAL 5 HA 0.00 0.04 0.47 -0.75 4.13 3.89 1i8hA6 VAL 5 HB 0.00 -0.01 0.15 -0.04 2.12 2.21 1i8hA6 VAL 5 HG13 0.00 0.01 -0.05 -0.04 0.97 0.89 1i8hA6 VAL 5 HG23 0.00 0.03 -0.01 -0.04 0.95 0.93 1i8hA6 ARG 6 H 0.00 0.12 0.11 -0.55 8.46 8.14 1i8hA6 ARG 6 HA 0.00 0.15 0.35 -0.75 4.34 4.09 1i8hA6 ARG 6 HB2 0.00 -0.02 -0.00 -0.04 1.90 1.83 1i8hA6 ARG 6 HB3 0.00 0.07 0.01 -0.04 1.80 1.84 1i8hA6 ARG 6 HG2 0.00 -0.01 -0.12 -0.04 1.67 1.50 1i8hA6 ARG 6 HG3 0.00 0.15 -0.05 -0.04 1.67 1.74 1i8hA6 ARG 6 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.15 1i8hA6 ARG 6 HD3 0.00 -0.03 -0.01 -0.04 3.22 3.14 1i8hA6 PRO 8 HA 0.00 -0.05 0.08 -0.51 4.44 3.96 1i8hA6 PRO 8 HB2 0.00 -0.02 0.02 -0.04 2.28 2.24 1i8hA6 PRO 8 HB3 0.00 -0.03 0.06 -0.04 2.02 2.01 1i8hA6 PRO 8 HG2 0.00 -0.02 0.09 -0.04 2.03 2.06 1i8hA6 PRO 8 HG3 0.00 -0.03 0.10 -0.04 2.03 2.06 1i8hA6 PRO 8 HD2 0.00 -0.05 -0.10 -0.04 3.68 3.49 1i8hA6 PRO 8 HD3 0.00 0.08 0.20 -0.04 3.65 3.89 1i8hA6 PRO 9 HA 0.00 0.11 0.69 -0.51 4.44 4.73 1i8hA6 PRO 9 HB2 0.00 0.05 0.18 -0.04 2.28 2.47 1i8hA6 PRO 9 HB3 0.00 0.01 0.12 -0.04 2.02 2.11 1i8hA6 PRO 9 HG2 0.00 0.04 0.13 -0.04 2.03 2.16 1i8hA6 PRO 9 HG3 0.00 0.02 0.09 -0.04 2.03 2.10 1i8hA6 PRO 9 HD2 0.00 0.15 0.15 -0.04 3.68 3.94 1i8hA6 PRO 9 HD3 0.00 0.07 0.11 -0.04 3.65 3.80 1i8hA6 LYS 10 H 0.00 0.19 0.14 -0.55 8.42 8.20 1i8hA6 LYS 10 HA 0.00 0.03 0.17 -0.75 4.32 3.77 1i8hA6 LYS 10 HB2 0.00 -0.11 0.15 -0.04 1.87 1.87 1i8hA6 LYS 10 HB3 0.00 0.18 0.16 -0.04 1.79 2.08 1i8hA6 LYS 10 HG2 0.00 -0.11 -0.16 -0.04 1.46 1.15 1i8hA6 LYS 10 HG3 0.00 0.23 -0.15 -0.04 1.46 1.50 1i8hA6 LYS 10 HD2 0.00 -0.04 -0.04 -0.04 1.69 1.57 1i8hA6 LYS 10 HD3 0.00 -0.04 -0.04 -0.04 1.68 1.56 1i8hA6 LYS 10 HE2 0.00 -0.13 -0.04 -0.04 2.99 2.78 1i8hA6 LYS 10 HE3 0.00 -0.05 -0.04 -0.04 2.99 2.87 1i8hA6 SER 11 H 0.00 0.09 0.07 -0.55 8.46 8.08 1i8hA6 SER 11 HA 0.00 0.09 0.54 -0.75 4.49 4.37 1i8hA6 SER 11 HB2 0.00 -0.05 0.04 -0.04 3.95 3.90 1i8hA6 SER 11 HB3 0.00 0.04 0.11 -0.04 3.93 4.03 1i8hA6 PRO 12 HA 0.00 0.14 0.47 -0.51 4.44 4.54 1i8hA6 PRO 12 HB2 0.00 0.05 0.05 -0.04 2.28 2.33 1i8hA6 PRO 12 HB3 0.00 0.05 0.12 -0.04 2.02 2.14 1i8hA6 PRO 12 HG2 0.00 -0.05 0.13 -0.04 2.03 2.06 1i8hA6 PRO 12 HG3 0.00 0.07 0.09 -0.04 2.03 2.15 1i8hA6 PRO 12 HD2 0.00 0.06 0.21 -0.04 3.68 3.91 1i8hA6 PRO 12 HD3 0.00 0.18 0.19 -0.04 3.65 3.98 1i8hA6 SER 13 H 0.00 0.06 -0.13 -0.55 8.46 7.84 1i8hA6 SER 13 HA 0.00 0.15 0.44 -0.75 4.49 4.33 1i8hA6 SER 13 HB2 0.00 0.03 0.03 -0.04 3.95 3.98 1i8hA6 SER 13 HB3 0.00 0.00 0.04 -0.04 3.93 3.93