============================================================================= 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 ============================================================================= 2oc7D1 GLY 21 HA2 0.00 -0.06 0.16 -0.51 4.01 3.60 2oc7D1 GLY 21 HA3 0.00 -0.03 0.13 -0.51 4.01 3.60 2oc7D1 SER 22 H 0.00 0.15 0.11 -0.55 8.46 8.17 2oc7D1 SER 22 HA 0.00 0.19 0.87 -0.75 4.49 4.80 2oc7D1 SER 22 HB2 0.00 -0.05 -0.01 -0.04 3.95 3.85 2oc7D1 SER 22 HB3 0.00 0.10 -0.02 -0.04 3.93 3.97 2oc7D1 VAL 23 H 0.00 0.15 0.13 -0.55 8.24 7.97 2oc7D1 VAL 23 HA 0.00 0.09 0.63 -0.75 4.13 4.10 2oc7D1 VAL 23 HB 0.00 -0.02 0.13 -0.04 2.12 2.19 2oc7D1 VAL 23 HG13 0.00 0.00 -0.09 -0.04 0.97 0.84 2oc7D1 VAL 23 HG23 0.00 0.01 0.03 -0.04 0.95 0.95 2oc7D1 VAL 24 H 0.00 0.19 0.14 -0.55 8.24 8.02 2oc7D1 VAL 24 HA 0.00 0.19 0.96 -0.75 4.13 4.53 2oc7D1 VAL 24 HB 0.00 -0.02 0.03 -0.04 2.12 2.09 2oc7D1 VAL 24 HG13 0.00 0.01 -0.21 -0.04 0.97 0.73 2oc7D1 VAL 24 HG23 0.00 0.03 -0.16 -0.04 0.95 0.78 2oc7D1 ILE 25 H 0.00 0.18 0.09 -0.55 8.25 7.97 2oc7D1 ILE 25 HA 0.00 0.07 0.62 -0.75 4.18 4.11 2oc7D1 ILE 25 HB 0.00 0.01 0.19 -0.04 1.89 2.04 2oc7D1 ILE 25 HG12 0.00 0.02 0.01 -0.04 1.49 1.48 2oc7D1 ILE 25 HG13 0.00 -0.04 -0.02 -0.04 1.21 1.11 2oc7D1 ILE 25 HG23 0.00 -0.02 0.01 -0.04 0.93 0.88 2oc7D1 ILE 25 HD13 0.00 0.01 0.03 -0.04 0.88 0.88 2oc7D1 VAL 26 H 0.00 0.18 0.21 -0.55 8.24 8.09 2oc7D1 VAL 26 HA 0.00 0.22 0.92 -0.75 4.13 4.52 2oc7D1 VAL 26 HB 0.00 -0.01 0.15 -0.04 2.12 2.22 2oc7D1 VAL 26 HG13 0.00 0.03 -0.08 -0.04 0.97 0.88 2oc7D1 VAL 26 HG23 0.00 0.01 0.00 -0.04 0.95 0.92 2oc7D1 GLY 27 H 0.00 0.22 0.01 -0.55 8.43 8.11 2oc7D1 GLY 27 HA2 0.00 0.10 0.40 -0.51 4.01 4.00 2oc7D1 GLY 27 HA3 0.00 0.08 0.29 -0.51 4.01 3.87 2oc7D1 ARG 28 H 0.00 0.30 0.18 -0.55 8.46 8.39 2oc7D1 ARG 28 HA 0.00 0.14 0.83 -0.75 4.34 4.56 2oc7D1 ARG 28 HB2 0.00 0.01 -0.03 -0.04 1.90 1.83 2oc7D1 ARG 28 HB3 0.00 0.01 -0.06 -0.04 1.80 1.71 2oc7D1 ARG 28 HG2 0.00 0.02 -0.06 -0.04 1.67 1.58 2oc7D1 ARG 28 HG3 0.00 0.08 -0.58 -0.04 1.67 1.13 2oc7D1 ARG 28 HD2 0.00 0.03 -0.12 -0.04 3.22 3.09 2oc7D1 ARG 28 HD3 0.00 -0.01 -0.13 -0.04 3.22 3.03 2oc7D1 ILE 29 H 0.00 0.24 0.12 -0.55 8.25 8.06 2oc7D1 ILE 29 HA 0.00 0.19 0.87 -0.75 4.18 4.49 2oc7D1 ILE 29 HB 0.00 -0.02 0.07 -0.04 1.89 1.89 2oc7D1 ILE 29 HG12 0.00 0.07 -0.03 -0.04 1.49 1.50 2oc7D1 ILE 29 HG13 0.00 -0.04 -0.33 -0.04 1.21 0.81 2oc7D1 ILE 29 HG23 0.00 -0.00 -0.26 -0.04 0.93 0.63 2oc7D1 ILE 29 HD13 0.00 0.01 -0.06 -0.04 0.88 0.78 2oc7D1 VAL 30 H 0.00 0.27 0.07 -0.55 8.24 8.03 2oc7D1 VAL 30 HA 0.00 0.14 0.84 -0.75 4.13 4.36 2oc7D1 VAL 30 HB 0.00 0.09 0.03 -0.04 2.12 2.20 2oc7D1 VAL 30 HG13 0.00 0.05 0.06 -0.04 0.97 1.04 2oc7D1 VAL 30 HG23 0.00 -0.05 0.01 -0.04 0.95 0.87 2oc7D1 LEU 31 H 0.00 0.23 0.10 -0.55 8.37 8.15 2oc7D1 LEU 31 HA 0.00 0.14 0.41 -0.75 4.35 4.15 2oc7D1 LEU 31 HB2 0.00 -0.01 0.06 -0.04 1.64 1.65 2oc7D1 LEU 31 HB3 0.00 0.05 0.08 -0.04 1.64 1.73 2oc7D1 LEU 31 HG 0.00 0.01 0.07 -0.04 1.64 1.68 2oc7D1 LEU 31 HD13 0.00 0.01 0.02 -0.04 0.93 0.92 2oc7D1 LEU 31 HD23 0.00 0.00 -0.05 -0.04 0.89 0.80 2oc7D1 SER 32 H 0.00 0.01 -0.22 -0.55 8.46 7.70 2oc7D1 SER 32 HA 0.00 0.19 0.55 -0.75 4.49 4.48 2oc7D1 SER 32 HB2 0.00 0.07 0.09 -0.04 3.95 4.07 2oc7D1 SER 32 HB3 0.00 0.01 0.06 -0.04 3.93 3.96 2oc7D1 GLY 33 H 0.00 0.24 -0.36 -0.55 8.43 7.76 2oc7D1 GLY 33 HA2 0.00 0.07 0.25 -0.51 4.01 3.82 2oc7D1 GLY 33 HA3 0.00 0.14 0.46 -0.51 4.01 4.10 2oc7D1 LYS 34 H 0.00 -0.12 -0.35 -0.55 8.42 7.39 2oc7D1 LYS 34 HA 0.00 0.11 0.30 -0.75 4.32 3.98 2oc7D1 LYS 34 HB2 0.00 0.01 0.02 -0.04 1.87 1.86 2oc7D1 LYS 34 HB3 0.00 -0.06 0.05 -0.04 1.79 1.74 2oc7D1 LYS 34 HG2 0.00 -0.00 -0.30 -0.04 1.46 1.11 2oc7D1 LYS 34 HG3 0.00 -0.04 -0.02 -0.04 1.46 1.36 2oc7D1 LYS 34 HD2 0.00 0.03 -0.02 -0.04 1.69 1.66 2oc7D1 LYS 34 HD3 0.00 -0.01 -0.04 -0.04 1.68 1.59 2oc7D1 LYS 34 HE2 0.00 -0.00 -0.07 -0.04 2.99 2.87 2oc7D1 LYS 34 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.90 2oc7D1 PRO 35 HA 0.00 0.16 0.74 -0.51 4.44 4.84 2oc7D1 PRO 35 HB2 0.00 0.03 -0.00 -0.04 2.28 2.27 2oc7D1 PRO 35 HB3 0.00 0.08 0.09 -0.04 2.02 2.15 2oc7D1 PRO 35 HG2 0.00 -0.02 0.07 -0.04 2.03 2.04 2oc7D1 PRO 35 HG3 0.00 0.06 0.07 -0.04 2.03 2.11 2oc7D1 PRO 35 HD2 0.00 -0.00 0.22 -0.04 3.68 3.86 2oc7D1 PRO 35 HD3 0.00 0.37 0.18 -0.04 3.65 4.16 2oc7D1 ALA 36 H 0.00 0.08 -0.00 -0.55 8.40 7.93 2oc7D1 ALA 36 HA 0.00 0.06 0.12 -0.75 4.34 3.77 2oc7D1 ALA 36 HB3 0.00 0.01 0.01 -0.04 1.41 1.39