============================================================================= 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 ============================================================================= 1i8hA7 LYS 1 HA 0.00 -0.07 0.20 -0.75 4.32 3.70 1i8hA7 LYS 1 HB2 0.00 -0.01 0.06 -0.04 1.87 1.88 1i8hA7 LYS 1 HB3 0.00 -0.01 -0.06 -0.04 1.79 1.68 1i8hA7 LYS 1 HG2 0.00 -0.00 0.02 -0.04 1.46 1.44 1i8hA7 LYS 1 HG3 0.00 -0.00 0.03 -0.04 1.46 1.44 1i8hA7 LYS 1 HD2 0.00 -0.00 -0.00 -0.04 1.69 1.65 1i8hA7 LYS 1 HD3 0.00 0.00 -0.02 -0.04 1.68 1.62 1i8hA7 LYS 1 HE2 0.00 0.00 -0.00 -0.04 2.99 2.95 1i8hA7 LYS 1 HE3 0.00 -0.00 0.00 -0.04 2.99 2.95 1i8hA7 VAL 2 H 0.00 0.19 0.09 -0.55 8.24 7.97 1i8hA7 VAL 2 HA 0.00 0.11 0.59 -0.75 4.13 4.08 1i8hA7 VAL 2 HB 0.00 0.15 -0.21 -0.04 2.12 2.02 1i8hA7 VAL 2 HG13 0.00 -0.02 -0.09 -0.04 0.97 0.82 1i8hA7 VAL 2 HG23 0.00 -0.00 -0.10 -0.04 0.95 0.80 1i8hA7 SER 3 H 0.00 0.19 0.03 -0.55 8.46 8.13 1i8hA7 SER 3 HA 0.00 0.15 0.72 -0.75 4.49 4.60 1i8hA7 SER 3 HB2 0.00 -0.01 0.12 -0.04 3.95 4.03 1i8hA7 SER 3 HB3 0.00 0.04 -0.05 -0.04 3.93 3.88 1i8hA7 VAL 4 H 0.00 0.29 -0.07 -0.55 8.24 7.91 1i8hA7 VAL 4 HA 0.00 0.03 0.30 -0.75 4.13 3.71 1i8hA7 VAL 4 HB 0.00 0.00 -0.00 -0.04 2.12 2.08 1i8hA7 VAL 4 HG13 0.00 0.01 0.12 -0.04 0.97 1.06 1i8hA7 VAL 4 HG23 0.00 -0.00 -0.02 -0.04 0.95 0.88 1i8hA7 VAL 5 H 0.00 0.38 0.26 -0.55 8.24 8.33 1i8hA7 VAL 5 HA 0.00 -0.04 0.40 -0.75 4.13 3.73 1i8hA7 VAL 5 HB 0.00 0.16 0.33 -0.04 2.12 2.56 1i8hA7 VAL 5 HG13 0.00 -0.01 -0.02 -0.04 0.97 0.89 1i8hA7 VAL 5 HG23 0.00 -0.02 -0.10 -0.04 0.95 0.79 1i8hA7 ARG 6 H 0.00 0.16 0.03 -0.55 8.46 8.10 1i8hA7 ARG 6 HA 0.00 0.22 0.58 -0.75 4.34 4.39 1i8hA7 ARG 6 HB2 0.00 0.01 -0.37 -0.04 1.90 1.50 1i8hA7 ARG 6 HB3 0.00 0.03 -0.07 -0.04 1.80 1.71 1i8hA7 ARG 6 HG2 0.00 0.01 -0.09 -0.04 1.67 1.55 1i8hA7 ARG 6 HG3 0.00 0.03 -0.07 -0.04 1.67 1.59 1i8hA7 ARG 6 HD2 0.00 -0.06 -0.06 -0.04 3.22 3.06 1i8hA7 ARG 6 HD3 0.00 -0.01 -0.08 -0.04 3.22 3.09 1i8hA7 PRO 8 HA 0.00 -0.02 -0.01 -0.51 4.44 3.90 1i8hA7 PRO 8 HB2 0.00 -0.02 0.01 -0.04 2.28 2.23 1i8hA7 PRO 8 HB3 0.00 -0.02 0.15 -0.04 2.02 2.11 1i8hA7 PRO 8 HG2 0.00 -0.02 0.07 -0.04 2.03 2.04 1i8hA7 PRO 8 HG3 0.00 -0.03 0.04 -0.04 2.03 2.00 1i8hA7 PRO 8 HD2 0.00 -0.04 -0.12 -0.04 3.68 3.48 1i8hA7 PRO 8 HD3 0.00 0.06 -1.06 -0.04 3.65 2.61 1i8hA7 PRO 9 HA 0.00 0.08 0.49 -0.51 4.44 4.50 1i8hA7 PRO 9 HB2 0.00 0.04 0.08 -0.04 2.28 2.36 1i8hA7 PRO 9 HB3 0.00 0.01 0.11 -0.04 2.02 2.09 1i8hA7 PRO 9 HG2 0.00 0.02 0.16 -0.04 2.03 2.16 1i8hA7 PRO 9 HG3 0.00 0.03 0.10 -0.04 2.03 2.12 1i8hA7 PRO 9 HD2 0.00 0.18 0.20 -0.04 3.68 4.02 1i8hA7 PRO 9 HD3 0.00 0.09 0.15 -0.04 3.65 3.85 1i8hA7 LYS 10 H 0.00 0.16 0.03 -0.55 8.42 8.06 1i8hA7 LYS 10 HA 0.00 0.07 0.44 -0.75 4.32 4.08 1i8hA7 LYS 10 HB2 0.00 0.05 -0.00 -0.04 1.87 1.88 1i8hA7 LYS 10 HB3 0.00 0.09 -0.08 -0.04 1.79 1.76 1i8hA7 LYS 10 HG2 0.00 -0.10 -0.10 -0.04 1.46 1.21 1i8hA7 LYS 10 HG3 0.00 -0.01 -0.15 -0.04 1.46 1.26 1i8hA7 LYS 10 HD2 0.00 -0.02 -0.07 -0.04 1.69 1.56 1i8hA7 LYS 10 HD3 0.00 -0.06 -0.05 -0.04 1.68 1.53 1i8hA7 LYS 10 HE2 0.00 -0.00 -0.08 -0.04 2.99 2.86 1i8hA7 LYS 10 HE3 0.00 -0.07 -0.05 -0.04 2.99 2.83 1i8hA7 SER 11 H 0.00 0.10 0.03 -0.55 8.46 8.04 1i8hA7 SER 11 HA 0.00 0.08 0.48 -0.75 4.49 4.29 1i8hA7 SER 11 HB2 0.00 -0.02 0.10 -0.04 3.95 3.99 1i8hA7 SER 11 HB3 0.00 0.05 0.05 -0.04 3.93 3.99 1i8hA7 PRO 12 HA 0.00 0.13 0.26 -0.51 4.44 4.32 1i8hA7 PRO 12 HB2 0.00 0.03 0.14 -0.04 2.28 2.40 1i8hA7 PRO 12 HB3 0.00 0.00 0.12 -0.04 2.02 2.10 1i8hA7 PRO 12 HG2 0.00 0.02 0.05 -0.04 2.03 2.06 1i8hA7 PRO 12 HG3 0.00 0.05 0.11 -0.04 2.03 2.14 1i8hA7 PRO 12 HD2 0.00 0.08 0.03 -0.04 3.68 3.75 1i8hA7 PRO 12 HD3 0.00 0.11 0.21 -0.04 3.65 3.93 1i8hA7 SER 13 H 0.00 0.29 -0.28 -0.55 8.46 7.93 1i8hA7 SER 13 HA 0.00 0.17 -0.01 -0.75 4.49 3.90 1i8hA7 SER 13 HB2 0.00 0.04 0.07 -0.04 3.95 4.03 1i8hA7 SER 13 HB3 0.00 0.02 0.07 -0.04 3.93 3.98