============================================================================= 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 ============================================================================= 1i8hA10 LYS 1 HA 0.00 -0.11 0.20 -0.75 4.32 3.66 1i8hA10 LYS 1 HB2 0.00 -0.03 0.04 -0.04 1.87 1.84 1i8hA10 LYS 1 HB3 0.00 -0.00 0.01 -0.04 1.79 1.76 1i8hA10 LYS 1 HG2 0.00 -0.04 0.01 -0.04 1.46 1.38 1i8hA10 LYS 1 HG3 0.00 -0.03 -0.02 -0.04 1.46 1.37 1i8hA10 LYS 1 HD2 0.00 -0.05 -0.14 -0.04 1.69 1.46 1i8hA10 LYS 1 HD3 0.00 0.10 -0.53 -0.04 1.68 1.20 1i8hA10 LYS 1 HE2 0.00 -0.04 -0.00 -0.04 2.99 2.91 1i8hA10 LYS 1 HE3 0.00 -0.06 -0.03 -0.04 2.99 2.86 1i8hA10 VAL 2 H 0.00 0.04 0.06 -0.55 8.24 7.79 1i8hA10 VAL 2 HA 0.00 0.15 0.48 -0.75 4.13 4.00 1i8hA10 VAL 2 HB 0.00 -0.03 0.07 -0.04 2.12 2.12 1i8hA10 VAL 2 HG13 0.00 -0.01 -0.26 -0.04 0.97 0.66 1i8hA10 VAL 2 HG23 0.00 0.02 -0.04 -0.04 0.95 0.88 1i8hA10 SER 3 H 0.00 0.27 0.03 -0.55 8.46 8.21 1i8hA10 SER 3 HA 0.00 0.05 0.43 -0.75 4.49 4.21 1i8hA10 SER 3 HB2 0.00 0.07 -0.01 -0.04 3.95 3.96 1i8hA10 SER 3 HB3 0.00 0.03 0.19 -0.04 3.93 4.10 1i8hA10 VAL 4 H 0.00 0.10 -0.10 -0.55 8.24 7.69 1i8hA10 VAL 4 HA 0.00 -0.01 0.33 -0.75 4.13 3.69 1i8hA10 VAL 4 HB 0.00 0.20 0.23 -0.04 2.12 2.51 1i8hA10 VAL 4 HG13 0.00 0.00 -0.12 -0.04 0.97 0.81 1i8hA10 VAL 4 HG23 0.00 -0.01 -0.12 -0.04 0.95 0.78 1i8hA10 VAL 5 H 0.00 0.13 0.02 -0.55 8.24 7.85 1i8hA10 VAL 5 HA 0.00 0.20 0.71 -0.75 4.13 4.28 1i8hA10 VAL 5 HB 0.00 -0.03 0.22 -0.04 2.12 2.27 1i8hA10 VAL 5 HG13 0.00 0.01 0.01 -0.04 0.97 0.95 1i8hA10 VAL 5 HG23 0.00 -0.01 0.00 -0.04 0.95 0.91 1i8hA10 ARG 6 H 0.00 0.48 -0.34 -0.55 8.46 8.04 1i8hA10 ARG 6 HA 0.00 0.17 0.60 -0.75 4.34 4.36 1i8hA10 ARG 6 HB2 0.00 0.00 -0.00 -0.04 1.90 1.86 1i8hA10 ARG 6 HB3 0.00 -0.08 -0.25 -0.04 1.80 1.43 1i8hA10 ARG 6 HG2 0.00 0.03 -0.02 -0.04 1.67 1.65 1i8hA10 ARG 6 HG3 0.00 -0.02 -0.01 -0.04 1.67 1.60 1i8hA10 ARG 6 HD2 0.00 0.02 0.06 -0.04 3.22 3.26 1i8hA10 ARG 6 HD3 0.00 0.15 0.04 -0.04 3.22 3.37 1i8hA10 PRO 8 HA 0.00 -0.02 0.15 -0.51 4.44 4.06 1i8hA10 PRO 8 HB2 0.00 -0.04 0.06 -0.04 2.28 2.26 1i8hA10 PRO 8 HB3 0.00 -0.02 0.07 -0.04 2.02 2.03 1i8hA10 PRO 8 HG2 0.00 -0.05 0.06 -0.04 2.03 2.00 1i8hA10 PRO 8 HG3 0.00 0.02 0.21 -0.04 2.03 2.22 1i8hA10 PRO 8 HD2 0.00 -0.07 -0.07 -0.04 3.68 3.50 1i8hA10 PRO 8 HD3 0.00 0.07 -1.04 -0.04 3.65 2.64 1i8hA10 PRO 9 HA 0.00 0.14 0.55 -0.51 4.44 4.62 1i8hA10 PRO 9 HB2 0.00 0.01 0.16 -0.04 2.28 2.40 1i8hA10 PRO 9 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 1i8hA10 PRO 9 HG2 0.00 -0.02 0.04 -0.04 2.03 2.01 1i8hA10 PRO 9 HG3 0.00 0.04 0.05 -0.04 2.03 2.08 1i8hA10 PRO 9 HD2 0.00 0.13 0.11 -0.04 3.68 3.88 1i8hA10 PRO 9 HD3 0.00 0.09 0.13 -0.04 3.65 3.83 1i8hA10 LYS 10 H 0.00 0.10 0.05 -0.55 8.42 8.01 1i8hA10 LYS 10 HA 0.00 0.11 0.48 -0.75 4.32 4.15 1i8hA10 LYS 10 HB2 0.00 -0.13 0.05 -0.04 1.87 1.75 1i8hA10 LYS 10 HB3 0.00 0.11 0.05 -0.04 1.79 1.91 1i8hA10 LYS 10 HG2 0.00 0.13 -0.05 -0.04 1.46 1.49 1i8hA10 LYS 10 HG3 0.00 -0.11 0.01 -0.04 1.46 1.32 1i8hA10 LYS 10 HD2 0.00 -0.12 0.06 -0.04 1.69 1.60 1i8hA10 LYS 10 HD3 0.00 0.23 0.12 -0.04 1.68 1.98 1i8hA10 LYS 10 HE2 0.00 0.22 0.14 -0.04 2.99 3.31 1i8hA10 LYS 10 HE3 0.00 -0.10 0.04 -0.04 2.99 2.89 1i8hA10 SER 11 H 0.00 0.13 -0.05 -0.55 8.46 7.99 1i8hA10 SER 11 HA 0.00 0.06 0.35 -0.75 4.49 4.15 1i8hA10 SER 11 HB2 0.00 -0.01 -0.04 -0.04 3.95 3.86 1i8hA10 SER 11 HB3 0.00 -0.03 0.06 -0.04 3.93 3.92 1i8hA10 PRO 12 HA 0.00 0.12 0.58 -0.51 4.44 4.62 1i8hA10 PRO 12 HB2 0.00 0.03 0.06 -0.04 2.28 2.33 1i8hA10 PRO 12 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 1i8hA10 PRO 12 HG2 0.00 -0.04 0.11 -0.04 2.03 2.07 1i8hA10 PRO 12 HG3 0.00 0.05 0.08 -0.04 2.03 2.12 1i8hA10 PRO 12 HD2 0.00 0.10 0.16 -0.04 3.68 3.90 1i8hA10 PRO 12 HD3 0.00 0.14 0.09 -0.04 3.65 3.85 1i8hA10 SER 13 H 0.00 0.11 -0.12 -0.55 8.46 7.91 1i8hA10 SER 13 HA 0.00 0.22 0.48 -0.75 4.49 4.44 1i8hA10 SER 13 HB2 0.00 0.00 -0.02 -0.04 3.95 3.89 1i8hA10 SER 13 HB3 0.00 -0.01 0.05 -0.04 3.93 3.92