============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. PHE 12 1.000 -1.279 1.730 4.584 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wn8A9 GLY 1 HA2 0.00 -0.09 0.19 -0.51 4.01 3.61 1wn8A9 GLY 1 HA3 0.00 -0.01 0.12 -0.51 4.01 3.61 1wn8A9 VAL 2 H 0.00 0.02 0.06 -0.55 8.24 7.77 1wn8A9 VAL 2 HA 0.00 0.10 0.58 -0.75 4.13 4.06 1wn8A9 VAL 2 HB 0.00 0.28 -0.03 -0.04 2.12 2.33 1wn8A9 VAL 2 HG13 -0.00 0.01 -0.04 -0.04 0.97 0.89 1wn8A9 VAL 2 HG23 -0.00 -0.02 0.00 -0.04 0.95 0.89 1wn8A9 LYS 3 H 0.00 0.20 0.14 -0.55 8.42 8.20 1wn8A9 LYS 3 HA -0.00 0.07 0.52 -0.75 4.32 4.15 1wn8A9 LYS 3 HB2 -0.00 0.04 0.23 -0.04 1.87 2.09 1wn8A9 LYS 3 HB3 -0.00 0.08 0.19 -0.04 1.79 2.01 1wn8A9 LYS 3 HG2 -0.00 -0.01 0.08 -0.04 1.46 1.49 1wn8A9 LYS 3 HG3 -0.00 0.08 0.06 -0.04 1.46 1.55 1wn8A9 LYS 3 HD2 -0.00 -0.11 -0.15 -0.04 1.69 1.38 1wn8A9 LYS 3 HD3 -0.00 0.07 -0.02 -0.04 1.68 1.69 1wn8A9 LYS 3 HE2 -0.01 -0.05 0.02 -0.04 2.99 2.91 1wn8A9 LYS 3 HE3 -0.01 0.03 -0.05 -0.04 2.99 2.92 1wn8A9 SER 4 H 0.00 0.48 -0.06 -0.55 8.46 8.33 1wn8A9 SER 4 HA 0.01 0.16 0.49 -0.75 4.49 4.39 1wn8A9 SER 4 HB2 0.01 0.07 -0.02 -0.04 3.95 3.97 1wn8A9 SER 4 HB3 0.01 0.19 -0.08 -0.04 3.93 4.01 1wn8A9 SER 5 H 0.01 0.15 0.10 -0.55 8.46 8.17 1wn8A9 SER 5 HA 0.02 0.19 0.60 -0.75 4.49 4.56 1wn8A9 SER 5 HB2 0.02 0.08 0.04 -0.04 3.95 4.04 1wn8A9 SER 5 HB3 0.01 0.08 0.08 -0.04 3.93 4.06 1wn8A9 GLU 6 H 0.00 0.34 0.28 -0.55 8.60 8.68 1wn8A9 GLU 6 HA -0.01 0.13 0.49 -0.75 4.29 4.15 1wn8A9 GLU 6 HB2 -0.01 0.06 0.13 -0.04 2.09 2.24 1wn8A9 GLU 6 HB3 -0.00 0.14 0.23 -0.04 1.99 2.31 1wn8A9 GLU 6 HG2 -0.03 -0.02 -0.20 -0.04 2.34 2.05 1wn8A9 GLU 6 HG3 -0.02 0.05 -0.03 -0.04 2.34 2.31 1wn8A9 THR 7 H -0.00 -0.01 -0.25 -0.55 8.28 7.47 1wn8A9 THR 7 HA -0.02 0.13 0.37 -0.75 4.39 4.11 1wn8A9 THR 7 HB 0.00 0.03 -0.20 -0.04 4.32 4.11 1wn8A9 THR 7 HG23 -0.00 0.02 -0.09 -0.04 1.22 1.11 1wn8A9 THR 8 H 0.02 0.30 -0.42 -0.55 8.28 7.63 1wn8A9 THR 8 HA 0.04 0.07 0.44 -0.75 4.39 4.18 1wn8A9 THR 8 HB 0.04 0.15 0.19 -0.04 4.32 4.66 1wn8A9 THR 8 HG23 0.07 0.04 0.08 -0.04 1.22 1.38 1wn8A9 LEU 9 H 0.02 0.38 -0.26 -0.55 8.37 7.96 1wn8A9 LEU 9 HA 0.17 0.09 0.55 -0.75 4.35 4.41 1wn8A9 LEU 9 HB2 -0.07 -0.01 0.07 -0.04 1.64 1.59 1wn8A9 LEU 9 HB3 0.14 0.03 0.11 -0.04 1.64 1.88 1wn8A9 LEU 9 HG -0.03 0.07 0.26 -0.04 1.64 1.90 1wn8A9 LEU 9 HD13 -0.11 0.01 -0.04 -0.04 0.93 0.75 1wn8A9 LEU 9 HD23 0.02 -0.03 -0.04 -0.04 0.89 0.80 1wn8A9 THR 10 H -0.11 0.47 -0.15 -0.55 8.28 7.94 1wn8A9 THR 10 HA -0.24 0.04 0.45 -0.75 4.39 3.89 1wn8A9 THR 10 HB -0.07 0.06 0.10 -0.04 4.32 4.37 1wn8A9 THR 10 HG23 -0.07 -0.02 0.03 -0.04 1.22 1.12 1wn8A9 MET 11 H -0.08 0.29 -0.51 -0.55 8.47 7.63 1wn8A9 MET 11 HA -0.03 0.05 0.49 -0.75 4.52 4.27 1wn8A9 MET 11 HB2 -0.00 0.11 0.11 -0.04 2.15 2.33 1wn8A9 MET 11 HB3 0.04 0.13 0.16 -0.04 2.03 2.32 1wn8A9 MET 11 HG2 0.03 -0.01 -0.02 -0.04 2.63 2.58 1wn8A9 MET 11 HG3 0.04 -0.02 -0.13 -0.04 2.56 2.40 1wn8A9 MET 11 HE3 -0.00 -0.00 -0.03 -0.04 2.10 2.03 1wn8A9 PHE 12 H -0.01 0.44 -0.13 -0.55 8.34 8.08 1wn8A9 PHE 12 HA 0.00 0.07 0.52 -0.75 4.62 4.45 1wn8A9 PHE 12 HB2 0.00 -0.02 0.10 -0.04 3.15 3.18 1wn8A9 PHE 12 HB3 0.00 0.11 0.17 -0.04 3.06 3.29 1wn8A9 PHE 12 HD2 0.00 -0.02 -0.26 -0.04 7.28 6.97 1wn8A9 PHE 12 HE2 0.00 -0.04 -0.00 -0.04 7.38 7.30 1wn8A9 PHE 12 HZ 0.00 -0.03 0.00 -0.04 7.32 7.26 1wn8A9 LEU 13 H -0.67 0.46 -0.18 -0.55 8.37 7.43 1wn8A9 LEU 13 HA 0.04 0.07 0.47 -0.75 4.35 4.18 1wn8A9 LEU 13 HB2 -0.14 -0.02 0.06 -0.04 1.64 1.50 1wn8A9 LEU 13 HB3 -0.60 0.03 0.11 -0.04 1.64 1.14 1wn8A9 LEU 13 HG -0.29 0.10 0.20 -0.04 1.64 1.61 1wn8A9 LEU 13 HD13 -0.10 -0.00 -0.16 -0.04 0.93 0.63 1wn8A9 LEU 13 HD23 -0.26 -0.04 -0.03 -0.04 0.89 0.52 1wn8A9 LYS 14 H -0.11 0.41 -0.29 -0.55 8.42 7.88 1wn8A9 LYS 14 HA -0.03 0.01 0.40 -0.75 4.32 3.96 1wn8A9 LYS 14 HB2 -0.05 0.03 0.14 -0.04 1.87 1.96 1wn8A9 LYS 14 HB3 -0.03 0.11 0.20 -0.04 1.79 2.02 1wn8A9 LYS 14 HG2 -0.01 -0.05 0.02 -0.04 1.46 1.37 1wn8A9 LYS 14 HG3 -0.02 -0.03 0.00 -0.04 1.46 1.37 1wn8A9 LYS 14 HD2 0.00 -0.00 -0.62 -0.04 1.69 1.03 1wn8A9 LYS 14 HD3 -0.00 -0.04 -0.09 -0.04 1.68 1.52 1wn8A9 LYS 14 HE2 -0.01 -0.06 0.01 -0.04 2.99 2.89 1wn8A9 LYS 14 HE3 0.00 0.26 0.09 -0.04 2.99 3.30 1wn8A9 GLU 15 H 0.02 0.45 -0.28 -0.55 8.60 8.24 1wn8A9 GLU 15 HA 0.02 0.00 0.39 -0.75 4.29 3.95 1wn8A9 GLU 15 HB2 0.06 0.19 0.20 -0.04 2.09 2.50 1wn8A9 GLU 15 HB3 0.09 0.08 0.15 -0.04 1.99 2.27 1wn8A9 GLU 15 HG2 0.05 -0.03 0.00 -0.04 2.34 2.31 1wn8A9 GLU 15 HG3 0.04 0.01 -0.09 -0.04 2.34 2.25 1wn8A9 MET 16 H 0.09 0.53 -0.13 -0.55 8.47 8.41 1wn8A9 MET 16 HA 0.04 0.09 0.43 -0.75 4.52 4.33 1wn8A9 MET 16 HB2 0.11 0.04 0.10 -0.04 2.15 2.36 1wn8A9 MET 16 HB3 0.06 -0.01 -0.02 -0.04 2.03 2.02 1wn8A9 MET 16 HG2 0.13 0.11 0.07 -0.04 2.63 2.90 1wn8A9 MET 16 HG3 0.09 -0.05 0.00 -0.04 2.56 2.56 1wn8A9 MET 16 HE3 0.02 0.01 -0.00 -0.04 2.10 2.09 1wn8A9 GLN 17 H 0.03 0.55 -0.15 -0.55 8.47 8.35 1wn8A9 GLN 17 HA 0.02 0.09 0.44 -0.75 4.36 4.15 1wn8A9 GLN 17 HB2 -0.00 0.07 0.14 -0.04 2.15 2.31 1wn8A9 GLN 17 HB3 0.00 -0.06 -0.02 -0.04 2.02 1.91 1wn8A9 GLN 17 HG2 0.02 0.03 0.06 -0.04 2.40 2.47 1wn8A9 GLN 17 HG3 -0.01 -0.08 -0.02 -0.04 2.39 2.24 1wn8A9 GLN 17 HE21 0.04 -0.02 -0.09 -0.04 6.97 6.86 1wn8A9 GLN 17 HE22 0.02 0.00 -0.03 -0.04 7.69 7.64 1wn8A9 LEU 18 H 0.01 0.60 -0.12 -0.55 8.37 8.31 1wn8A9 LEU 18 HA 0.00 0.02 0.47 -0.75 4.35 4.09 1wn8A9 LEU 18 HB2 0.00 -0.01 0.14 -0.04 1.64 1.73 1wn8A9 LEU 18 HB3 0.01 0.09 0.13 -0.04 1.64 1.83 1wn8A9 LEU 18 HG 0.00 -0.00 -0.12 -0.04 1.64 1.48 1wn8A9 LEU 18 HD13 0.00 -0.02 0.06 -0.04 0.93 0.93 1wn8A9 LEU 18 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.82 1wn8A9 LYS 19 H 0.02 0.36 -0.35 -0.55 8.42 7.89 1wn8A9 LYS 19 HA 0.01 0.09 0.72 -0.75 4.32 4.39 1wn8A9 LYS 19 HB2 0.02 0.17 0.18 -0.04 1.87 2.20 1wn8A9 LYS 19 HB3 0.01 -0.07 0.21 -0.04 1.79 1.90 1wn8A9 LYS 19 HG2 0.01 -0.06 0.01 -0.04 1.46 1.38 1wn8A9 LYS 19 HG3 0.01 -0.10 -0.10 -0.04 1.46 1.22 1wn8A9 LYS 19 HD2 0.01 -0.09 0.03 -0.04 1.69 1.59 1wn8A9 LYS 19 HD3 0.02 0.27 0.12 -0.04 1.68 2.05 1wn8A9 LYS 19 HE2 0.01 0.03 0.03 -0.04 2.99 3.03 1wn8A9 LYS 19 HE3 0.01 -0.05 0.02 -0.04 2.99 2.94 1wn8A9 GLY 20 H 0.01 0.23 -0.87 -0.55 8.43 7.26 1wn8A9 GLY 20 HA2 0.01 0.12 0.73 -0.51 4.01 4.37 1wn8A9 GLY 20 HA3 0.02 0.08 0.35 -0.51 4.01 3.94 1wn8A9 LEU 21 H 0.01 0.11 -0.06 -0.55 8.37 7.88 1wn8A9 LEU 21 HA 0.01 0.12 0.82 -0.75 4.35 4.54 1wn8A9 LEU 21 HB2 0.00 0.06 0.17 -0.04 1.64 1.84 1wn8A9 LEU 21 HB3 0.00 -0.10 0.03 -0.04 1.64 1.53 1wn8A9 LEU 21 HG 0.01 0.45 0.11 -0.04 1.64 2.17 1wn8A9 LEU 21 HD13 0.00 -0.04 0.03 -0.04 0.93 0.88 1wn8A9 LEU 21 HD23 0.00 -0.02 -0.00 -0.04 0.89 0.82 1wn8A9 PRO 22 HA 0.00 0.14 0.37 -0.51 4.44 4.45 1wn8A9 PRO 22 HB2 0.00 0.02 0.05 -0.04 2.28 2.31 1wn8A9 PRO 22 HB3 0.00 0.01 0.04 -0.04 2.02 2.03 1wn8A9 PRO 22 HG2 0.00 0.05 0.02 -0.04 2.03 2.06 1wn8A9 PRO 22 HG3 0.00 0.04 0.06 -0.04 2.03 2.10 1wn8A9 PRO 22 HD2 0.01 0.03 0.00 -0.04 3.68 3.68 1wn8A9 PRO 22 HD3 0.00 0.17 0.18 -0.04 3.65 3.97