============================================================================= 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 ============================================================================= 2oc8B1 LYS 20 HA 0.00 -0.07 0.14 -0.75 4.32 3.63 2oc8B1 LYS 20 HB2 0.00 -0.03 0.03 -0.04 1.87 1.83 2oc8B1 LYS 20 HB3 0.00 0.12 -0.06 -0.04 1.79 1.80 2oc8B1 LYS 20 HG2 0.00 -0.12 0.10 -0.04 1.46 1.40 2oc8B1 LYS 20 HG3 0.00 -0.01 0.06 -0.04 1.46 1.47 2oc8B1 LYS 20 HD2 0.00 -0.00 0.01 -0.04 1.69 1.66 2oc8B1 LYS 20 HD3 0.00 0.03 0.01 -0.04 1.68 1.67 2oc8B1 LYS 20 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 2oc8B1 LYS 20 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 2oc8B1 GLY 21 H 0.00 0.02 0.07 -0.55 8.43 7.97 2oc8B1 GLY 21 HA2 0.00 0.02 0.44 -0.51 4.01 3.96 2oc8B1 GLY 21 HA3 0.00 -0.01 0.32 -0.51 4.01 3.81 2oc8B1 SER 22 H 0.00 0.05 0.16 -0.55 8.46 8.12 2oc8B1 SER 22 HA 0.00 0.11 0.62 -0.75 4.49 4.47 2oc8B1 SER 22 HB2 0.00 -0.07 0.10 -0.04 3.95 3.94 2oc8B1 SER 22 HB3 0.00 0.15 -0.01 -0.04 3.93 4.03 2oc8B1 VAL 23 H 0.00 0.10 0.16 -0.55 8.24 7.95 2oc8B1 VAL 23 HA 0.00 0.06 0.49 -0.75 4.13 3.93 2oc8B1 VAL 23 HB 0.00 -0.03 0.12 -0.04 2.12 2.17 2oc8B1 VAL 23 HG13 0.00 -0.00 -0.12 -0.04 0.97 0.80 2oc8B1 VAL 23 HG23 0.00 0.01 0.04 -0.04 0.95 0.96 2oc8B1 VAL 24 H 0.00 0.17 0.15 -0.55 8.24 8.01 2oc8B1 VAL 24 HA 0.00 0.18 0.92 -0.75 4.13 4.48 2oc8B1 VAL 24 HB 0.00 -0.02 0.03 -0.04 2.12 2.09 2oc8B1 VAL 24 HG13 0.00 -0.01 -0.20 -0.04 0.97 0.71 2oc8B1 VAL 24 HG23 0.00 0.05 -0.21 -0.04 0.95 0.74 2oc8B1 ILE 25 H 0.00 0.17 0.11 -0.55 8.25 7.98 2oc8B1 ILE 25 HA 0.00 0.08 0.72 -0.75 4.18 4.23 2oc8B1 ILE 25 HB 0.00 0.00 0.18 -0.04 1.89 2.04 2oc8B1 ILE 25 HG12 0.00 0.03 -0.01 -0.04 1.49 1.47 2oc8B1 ILE 25 HG13 0.00 -0.02 0.02 -0.04 1.21 1.17 2oc8B1 ILE 25 HG23 0.00 -0.02 0.00 -0.04 0.93 0.87 2oc8B1 ILE 25 HD13 0.00 0.01 0.02 -0.04 0.88 0.86 2oc8B1 VAL 26 H 0.00 0.18 0.19 -0.55 8.24 8.06 2oc8B1 VAL 26 HA 0.00 0.23 0.93 -0.75 4.13 4.53 2oc8B1 VAL 26 HB 0.00 -0.00 0.16 -0.04 2.12 2.23 2oc8B1 VAL 26 HG13 0.00 0.03 -0.12 -0.04 0.97 0.84 2oc8B1 VAL 26 HG23 0.00 0.00 -0.08 -0.04 0.95 0.83 2oc8B1 GLY 27 H 0.00 0.21 0.04 -0.55 8.43 8.14 2oc8B1 GLY 27 HA2 0.00 0.08 0.32 -0.51 4.01 3.90 2oc8B1 GLY 27 HA3 0.00 0.09 0.41 -0.51 4.01 4.01 2oc8B1 ARG 28 H 0.00 0.31 0.19 -0.55 8.46 8.41 2oc8B1 ARG 28 HA 0.00 0.14 0.77 -0.75 4.34 4.50 2oc8B1 ARG 28 HB2 0.00 0.02 -0.03 -0.04 1.90 1.84 2oc8B1 ARG 28 HB3 0.00 0.05 -0.24 -0.04 1.80 1.57 2oc8B1 ARG 28 HG2 0.00 -0.05 -0.03 -0.04 1.67 1.55 2oc8B1 ARG 28 HG3 0.00 -0.01 -0.33 -0.04 1.67 1.29 2oc8B1 ARG 28 HD2 0.00 0.01 -0.09 -0.04 3.22 3.10 2oc8B1 ARG 28 HD3 0.00 0.00 -0.13 -0.04 3.22 3.05 2oc8B1 ILE 29 H 0.00 0.29 0.13 -0.55 8.25 8.12 2oc8B1 ILE 29 HA 0.00 0.17 0.84 -0.75 4.18 4.44 2oc8B1 ILE 29 HB 0.00 -0.02 0.11 -0.04 1.89 1.94 2oc8B1 ILE 29 HG12 0.00 0.10 -0.04 -0.04 1.49 1.50 2oc8B1 ILE 29 HG13 0.00 -0.08 -0.32 -0.04 1.21 0.77 2oc8B1 ILE 29 HG23 0.00 0.00 -0.12 -0.04 0.93 0.77 2oc8B1 ILE 29 HD13 0.00 0.01 -0.04 -0.04 0.88 0.80 2oc8B1 VAL 30 H 0.00 0.24 0.08 -0.55 8.24 8.01 2oc8B1 VAL 30 HA 0.00 0.15 1.04 -0.75 4.13 4.56 2oc8B1 VAL 30 HB 0.00 0.05 0.12 -0.04 2.12 2.25 2oc8B1 VAL 30 HG13 0.00 -0.02 -0.10 -0.04 0.97 0.80 2oc8B1 VAL 30 HG23 0.00 0.02 -0.13 -0.04 0.95 0.80 2oc8B1 LEU 31 H 0.00 0.16 0.17 -0.55 8.37 8.15 2oc8B1 LEU 31 HA 0.00 0.21 0.78 -0.75 4.35 4.59 2oc8B1 LEU 31 HB2 0.00 -0.02 0.08 -0.04 1.64 1.66 2oc8B1 LEU 31 HB3 0.00 0.05 0.04 -0.04 1.64 1.70 2oc8B1 LEU 31 HG 0.00 -0.05 -0.19 -0.04 1.64 1.36 2oc8B1 LEU 31 HD13 0.00 0.01 -0.01 -0.04 0.93 0.89 2oc8B1 LEU 31 HD23 0.00 0.02 -0.01 -0.04 0.89 0.86 2oc8B1 SER 32 H 0.00 -0.03 0.04 -0.55 8.46 7.92 2oc8B1 SER 32 HA 0.00 0.18 0.51 -0.75 4.49 4.43 2oc8B1 SER 32 HB2 0.00 0.04 0.10 -0.04 3.95 4.05 2oc8B1 SER 32 HB3 0.00 0.00 0.09 -0.04 3.93 3.98 2oc8B1 GLY 33 H 0.00 0.02 -0.64 -0.55 8.43 7.27 2oc8B1 GLY 33 HA2 0.00 0.04 0.40 -0.51 4.01 3.94 2oc8B1 GLY 33 HA3 0.00 0.00 0.19 -0.51 4.01 3.69 2oc8B1 LYS 34 H 0.00 0.18 0.17 -0.55 8.42 8.22 2oc8B1 LYS 34 HA 0.00 0.18 0.78 -0.75 4.32 4.53 2oc8B1 LYS 34 HB2 0.00 0.01 0.09 -0.04 1.87 1.93 2oc8B1 LYS 34 HB3 0.00 0.04 -0.06 -0.04 1.79 1.73 2oc8B1 LYS 34 HG2 0.00 -0.07 0.06 -0.04 1.46 1.40 2oc8B1 LYS 34 HG3 0.00 0.14 -0.14 -0.04 1.46 1.42 2oc8B1 LYS 34 HD2 0.00 0.00 -0.01 -0.04 1.69 1.65 2oc8B1 LYS 34 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.62 2oc8B1 LYS 34 HE2 0.00 0.05 -0.01 -0.04 2.99 3.00 2oc8B1 LYS 34 HE3 0.00 -0.04 -0.00 -0.04 2.99 2.91 2oc8B1 PRO 35 HA 0.00 0.00 0.39 -0.51 4.44 4.32 2oc8B1 PRO 35 HB2 0.00 0.00 0.03 -0.04 2.28 2.26 2oc8B1 PRO 35 HB3 0.00 0.02 0.06 -0.04 2.02 2.05 2oc8B1 PRO 35 HG2 0.00 0.03 0.07 -0.04 2.03 2.09 2oc8B1 PRO 35 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 2oc8B1 PRO 35 HD2 0.00 0.09 0.18 -0.04 3.68 3.91 2oc8B1 PRO 35 HD3 0.00 0.16 0.19 -0.04 3.65 3.96 2oc8B1 ALA 36 H 0.00 0.23 0.20 -0.55 8.40 8.28 2oc8B1 ALA 36 HA 0.00 0.08 0.62 -0.75 4.34 4.29 2oc8B1 ALA 36 HB3 0.00 0.04 -0.06 -0.04 1.41 1.35 2oc8B1 ILE 37 H 0.00 0.15 0.09 -0.55 8.25 7.93 2oc8B1 ILE 37 HA 0.00 0.04 0.53 -0.75 4.18 3.99 2oc8B1 ILE 37 HB 0.00 -0.01 0.06 -0.04 1.89 1.91 2oc8B1 ILE 37 HG12 0.00 -0.04 0.09 -0.04 1.49 1.50 2oc8B1 ILE 37 HG13 0.00 0.02 0.03 -0.04 1.21 1.22 2oc8B1 ILE 37 HG23 0.00 0.04 -0.05 -0.04 0.93 0.88 2oc8B1 ILE 37 HD13 0.00 0.00 -0.04 -0.04 0.88 0.81 2oc8B1 ILE 38 H 0.00 0.10 0.16 -0.55 8.25 7.96 2oc8B1 ILE 38 HA 0.00 0.08 0.39 -0.75 4.18 3.89 2oc8B1 ILE 38 HB 0.00 -0.05 0.11 -0.04 1.89 1.91 2oc8B1 ILE 38 HG12 0.00 0.03 0.05 -0.04 1.49 1.53 2oc8B1 ILE 38 HG13 0.00 0.00 0.15 -0.04 1.21 1.32 2oc8B1 ILE 38 HG23 0.00 0.03 -0.05 -0.04 0.93 0.87 2oc8B1 ILE 38 HD13 0.00 -0.01 0.04 -0.04 0.88 0.87 2oc8B1 PRO 39 HA 0.00 0.01 0.41 -0.51 4.44 4.35 2oc8B1 PRO 39 HB2 0.00 -0.05 0.02 -0.04 2.28 2.21 2oc8B1 PRO 39 HB3 0.00 0.04 -0.01 -0.04 2.02 2.01 2oc8B1 PRO 39 HG2 0.00 0.00 0.07 -0.04 2.03 2.05 2oc8B1 PRO 39 HG3 0.00 0.09 0.09 -0.04 2.03 2.17 2oc8B1 PRO 39 HD2 0.00 0.03 0.19 -0.04 3.68 3.86 2oc8B1 PRO 39 HD3 0.00 0.20 0.25 -0.04 3.65 4.06 2oc8B1 LYS 40 H 0.00 0.16 0.11 -0.55 8.42 8.14 2oc8B1 LYS 40 HA 0.00 0.07 0.64 -0.75 4.32 4.29 2oc8B1 LYS 40 HB2 0.00 -0.01 0.22 -0.04 1.87 2.03 2oc8B1 LYS 40 HB3 0.00 0.01 0.07 -0.04 1.79 1.83 2oc8B1 LYS 40 HG2 0.00 -0.02 0.03 -0.04 1.46 1.43 2oc8B1 LYS 40 HG3 0.00 0.03 -0.01 -0.04 1.46 1.44 2oc8B1 LYS 40 HD2 0.00 0.03 0.07 -0.04 1.69 1.75 2oc8B1 LYS 40 HD3 0.00 -0.04 0.05 -0.04 1.68 1.64 2oc8B1 LYS 40 HE2 0.00 -0.05 -0.02 -0.04 2.99 2.88 2oc8B1 LYS 40 HE3 0.00 -0.05 0.00 -0.04 2.99 2.90 2oc8B1 LYS 41 H 0.00 0.20 -0.00 -0.55 8.42 8.07 2oc8B1 LYS 41 HA 0.00 0.23 0.64 -0.75 4.32 4.44 2oc8B1 LYS 41 HB2 0.00 0.04 -0.01 -0.04 1.87 1.86 2oc8B1 LYS 41 HB3 0.00 0.00 0.02 -0.04 1.79 1.77 2oc8B1 LYS 41 HG2 0.00 -0.07 -0.62 -0.04 1.46 0.73 2oc8B1 LYS 41 HG3 0.00 0.00 -0.12 -0.04 1.46 1.30 2oc8B1 LYS 41 HD2 0.00 -0.02 -0.04 -0.04 1.69 1.58 2oc8B1 LYS 41 HD3 0.00 0.12 0.02 -0.04 1.68 1.78 2oc8B1 LYS 41 HE2 0.00 -0.02 -0.09 -0.04 2.99 2.84 2oc8B1 LYS 41 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.90