============================================================================= 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 ============================================================================= 1i8hA4 LYS 1 HA 0.00 -0.09 0.22 -0.75 4.32 3.70 1i8hA4 LYS 1 HB2 0.00 0.03 0.01 -0.04 1.87 1.87 1i8hA4 LYS 1 HB3 0.00 -0.03 0.05 -0.04 1.79 1.77 1i8hA4 LYS 1 HG2 0.00 -0.02 0.02 -0.04 1.46 1.42 1i8hA4 LYS 1 HG3 0.00 0.01 -0.12 -0.04 1.46 1.30 1i8hA4 LYS 1 HD2 0.00 0.02 -0.03 -0.04 1.69 1.64 1i8hA4 LYS 1 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.62 1i8hA4 LYS 1 HE2 0.00 -0.00 -0.05 -0.04 2.99 2.90 1i8hA4 LYS 1 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1i8hA4 VAL 2 H 0.00 0.08 0.10 -0.55 8.24 7.87 1i8hA4 VAL 2 HA 0.00 0.13 0.65 -0.75 4.13 4.16 1i8hA4 VAL 2 HB 0.00 0.09 0.06 -0.04 2.12 2.23 1i8hA4 VAL 2 HG13 0.00 -0.02 -0.25 -0.04 0.97 0.66 1i8hA4 VAL 2 HG23 0.00 0.00 -0.01 -0.04 0.95 0.90 1i8hA4 SER 3 H 0.00 0.14 -0.01 -0.55 8.46 8.05 1i8hA4 SER 3 HA 0.00 0.12 0.62 -0.75 4.49 4.48 1i8hA4 SER 3 HB2 0.00 0.01 0.08 -0.04 3.95 4.00 1i8hA4 SER 3 HB3 0.00 0.03 0.08 -0.04 3.93 4.00 1i8hA4 VAL 4 H 0.00 0.48 -0.14 -0.55 8.24 8.03 1i8hA4 VAL 4 HA 0.00 0.03 0.29 -0.75 4.13 3.70 1i8hA4 VAL 4 HB 0.00 0.15 0.15 -0.04 2.12 2.38 1i8hA4 VAL 4 HG13 0.00 0.01 0.04 -0.04 0.97 0.98 1i8hA4 VAL 4 HG23 0.00 -0.01 -0.08 -0.04 0.95 0.82 1i8hA4 VAL 5 H 0.00 0.23 0.17 -0.55 8.24 8.09 1i8hA4 VAL 5 HA 0.00 0.07 0.43 -0.75 4.13 3.87 1i8hA4 VAL 5 HB 0.00 -0.02 0.08 -0.04 2.12 2.14 1i8hA4 VAL 5 HG13 0.00 0.01 -0.02 -0.04 0.97 0.92 1i8hA4 VAL 5 HG23 0.00 -0.00 -0.13 -0.04 0.95 0.78 1i8hA4 ARG 6 H 0.00 0.16 -0.01 -0.55 8.46 8.07 1i8hA4 ARG 6 HA 0.00 0.22 0.61 -0.75 4.34 4.41 1i8hA4 ARG 6 HB2 0.00 0.12 -0.34 -0.04 1.90 1.64 1i8hA4 ARG 6 HB3 0.00 -0.04 -0.03 -0.04 1.80 1.69 1i8hA4 ARG 6 HG2 0.00 0.03 0.01 -0.04 1.67 1.67 1i8hA4 ARG 6 HG3 0.00 -0.02 -0.03 -0.04 1.67 1.58 1i8hA4 ARG 6 HD2 0.00 -0.04 -0.07 -0.04 3.22 3.07 1i8hA4 ARG 6 HD3 0.00 0.04 -0.14 -0.04 3.22 3.08 1i8hA4 PRO 8 HA 0.00 -0.08 0.06 -0.51 4.44 3.91 1i8hA4 PRO 8 HB2 0.00 -0.03 0.09 -0.04 2.28 2.30 1i8hA4 PRO 8 HB3 0.00 -0.04 0.04 -0.04 2.02 1.98 1i8hA4 PRO 8 HG2 0.00 -0.01 0.15 -0.04 2.03 2.13 1i8hA4 PRO 8 HG3 0.00 -0.04 0.16 -0.04 2.03 2.10 1i8hA4 PRO 8 HD2 0.00 -0.04 -0.26 -0.04 3.68 3.33 1i8hA4 PRO 8 HD3 0.00 0.18 1.95 -0.04 3.65 5.73 1i8hA4 PRO 9 HA 0.00 0.08 0.68 -0.51 4.44 4.69 1i8hA4 PRO 9 HB2 0.00 0.00 0.01 -0.04 2.28 2.25 1i8hA4 PRO 9 HB3 0.00 0.02 0.10 -0.04 2.02 2.09 1i8hA4 PRO 9 HG2 0.00 0.03 0.06 -0.04 2.03 2.08 1i8hA4 PRO 9 HG3 0.00 0.02 0.06 -0.04 2.03 2.08 1i8hA4 PRO 9 HD2 0.00 0.14 0.23 -0.04 3.68 4.01 1i8hA4 PRO 9 HD3 0.00 0.08 0.15 -0.04 3.65 3.84 1i8hA4 LYS 10 H 0.00 0.11 0.09 -0.55 8.42 8.07 1i8hA4 LYS 10 HA 0.00 0.22 0.88 -0.75 4.32 4.66 1i8hA4 LYS 10 HB2 0.00 0.05 -0.12 -0.04 1.87 1.76 1i8hA4 LYS 10 HB3 0.00 -0.05 0.16 -0.04 1.79 1.86 1i8hA4 LYS 10 HG2 0.00 -0.05 -0.00 -0.04 1.46 1.37 1i8hA4 LYS 10 HG3 0.00 0.01 -0.08 -0.04 1.46 1.35 1i8hA4 LYS 10 HD2 0.00 0.05 -0.02 -0.04 1.69 1.67 1i8hA4 LYS 10 HD3 0.00 -0.07 0.01 -0.04 1.68 1.57 1i8hA4 LYS 10 HE2 0.00 -0.09 0.08 -0.04 2.99 2.94 1i8hA4 LYS 10 HE3 0.00 0.07 0.12 -0.04 2.99 3.14 1i8hA4 SER 11 H 0.00 0.21 0.03 -0.55 8.46 8.16 1i8hA4 SER 11 HA 0.00 0.13 0.68 -0.75 4.49 4.54 1i8hA4 SER 11 HB2 0.00 0.03 0.00 -0.04 3.95 3.94 1i8hA4 SER 11 HB3 0.00 0.04 0.02 -0.04 3.93 3.96 1i8hA4 PRO 12 HA 0.00 0.09 0.50 -0.51 4.44 4.52 1i8hA4 PRO 12 HB2 0.00 0.02 0.15 -0.04 2.28 2.42 1i8hA4 PRO 12 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 1i8hA4 PRO 12 HG2 0.00 0.03 0.12 -0.04 2.03 2.13 1i8hA4 PRO 12 HG3 0.00 0.03 0.09 -0.04 2.03 2.11 1i8hA4 PRO 12 HD2 0.00 0.08 0.16 -0.04 3.68 3.88 1i8hA4 PRO 12 HD3 0.00 0.15 0.13 -0.04 3.65 3.88 1i8hA4 SER 13 H 0.00 0.56 0.09 -0.55 8.46 8.56 1i8hA4 SER 13 HA 0.00 0.06 0.30 -0.75 4.49 4.10 1i8hA4 SER 13 HB2 0.00 -0.06 -0.45 -0.04 3.95 3.40 1i8hA4 SER 13 HB3 0.00 -0.01 -0.05 -0.04 3.93 3.83