============================================================================= 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 -0.928 2.501 4.433 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wn8A8 GLY 1 HA2 0.00 0.02 0.11 -0.51 4.01 3.63 1wn8A8 GLY 1 HA3 0.00 -0.18 0.13 -0.51 4.01 3.45 1wn8A8 VAL 2 H 0.00 -0.10 0.00 -0.55 8.24 7.60 1wn8A8 VAL 2 HA 0.00 0.34 0.86 -0.75 4.13 4.57 1wn8A8 VAL 2 HB -0.00 0.14 -0.09 -0.04 2.12 2.13 1wn8A8 VAL 2 HG13 0.00 -0.05 0.08 -0.04 0.97 0.95 1wn8A8 VAL 2 HG23 -0.00 0.00 -0.06 -0.04 0.95 0.85 1wn8A8 LYS 3 H 0.00 0.15 0.18 -0.55 8.42 8.19 1wn8A8 LYS 3 HA 0.00 0.07 0.79 -0.75 4.32 4.43 1wn8A8 LYS 3 HB2 0.00 0.04 0.08 -0.04 1.87 1.95 1wn8A8 LYS 3 HB3 0.00 0.09 0.11 -0.04 1.79 1.95 1wn8A8 LYS 3 HG2 0.00 0.00 0.15 -0.04 1.46 1.57 1wn8A8 LYS 3 HG3 0.01 -0.01 0.07 -0.04 1.46 1.47 1wn8A8 LYS 3 HD2 0.00 0.02 -0.01 -0.04 1.69 1.66 1wn8A8 LYS 3 HD3 0.00 0.04 0.03 -0.04 1.68 1.71 1wn8A8 LYS 3 HE2 0.00 -0.01 0.02 -0.04 2.99 2.97 1wn8A8 LYS 3 HE3 0.00 0.05 0.01 -0.04 2.99 3.01 1wn8A8 SER 4 H 0.01 0.06 0.04 -0.55 8.46 8.02 1wn8A8 SER 4 HA 0.01 0.13 0.55 -0.75 4.49 4.43 1wn8A8 SER 4 HB2 0.01 0.11 0.22 -0.04 3.95 4.25 1wn8A8 SER 4 HB3 0.01 0.04 0.11 -0.04 3.93 4.04 1wn8A8 SER 5 H 0.01 0.01 -1.04 -0.55 8.46 6.89 1wn8A8 SER 5 HA 0.02 0.09 0.27 -0.75 4.49 4.12 1wn8A8 SER 5 HB2 0.01 0.02 0.11 -0.04 3.95 4.06 1wn8A8 SER 5 HB3 0.01 0.20 -0.08 -0.04 3.93 4.03 1wn8A8 GLU 6 H 0.01 -0.03 -0.03 -0.55 8.60 8.00 1wn8A8 GLU 6 HA -0.00 0.12 0.47 -0.75 4.29 4.12 1wn8A8 GLU 6 HB2 -0.00 0.28 0.07 -0.04 2.09 2.40 1wn8A8 GLU 6 HB3 -0.01 0.27 0.11 -0.04 1.99 2.33 1wn8A8 GLU 6 HG2 -0.01 0.04 0.02 -0.04 2.34 2.35 1wn8A8 GLU 6 HG3 -0.02 -0.07 -0.18 -0.04 2.34 2.03 1wn8A8 THR 7 H -0.00 0.38 0.34 -0.55 8.28 8.45 1wn8A8 THR 7 HA -0.02 0.09 0.44 -0.75 4.39 4.15 1wn8A8 THR 7 HB 0.00 0.08 0.27 -0.04 4.32 4.63 1wn8A8 THR 7 HG23 -0.01 0.02 0.02 -0.04 1.22 1.20 1wn8A8 THR 8 H 0.01 0.27 -0.03 -0.55 8.28 7.99 1wn8A8 THR 8 HA 0.03 0.10 0.42 -0.75 4.39 4.19 1wn8A8 THR 8 HB 0.07 0.07 -0.03 -0.04 4.32 4.39 1wn8A8 THR 8 HG23 0.03 0.02 0.04 -0.04 1.22 1.26 1wn8A8 LEU 9 H 0.02 0.14 -0.34 -0.55 8.37 7.64 1wn8A8 LEU 9 HA 0.24 0.10 0.53 -0.75 4.35 4.46 1wn8A8 LEU 9 HB2 -0.05 0.15 0.14 -0.04 1.64 1.83 1wn8A8 LEU 9 HB3 -0.09 0.01 0.03 -0.04 1.64 1.55 1wn8A8 LEU 9 HG 0.13 0.06 -0.03 -0.04 1.64 1.76 1wn8A8 LEU 9 HD13 0.26 -0.02 -0.13 -0.04 0.93 1.00 1wn8A8 LEU 9 HD23 0.04 0.02 -0.16 -0.04 0.89 0.75 1wn8A8 THR 10 H -0.10 0.64 0.05 -0.55 8.28 8.32 1wn8A8 THR 10 HA -0.23 0.03 0.41 -0.75 4.39 3.84 1wn8A8 THR 10 HB -0.06 0.09 0.08 -0.04 4.32 4.39 1wn8A8 THR 10 HG23 -0.07 -0.01 0.05 -0.04 1.22 1.15 1wn8A8 MET 11 H -0.06 0.40 -0.47 -0.55 8.47 7.79 1wn8A8 MET 11 HA -0.02 0.04 0.47 -0.75 4.52 4.25 1wn8A8 MET 11 HB2 0.00 0.02 0.11 -0.04 2.15 2.24 1wn8A8 MET 11 HB3 0.04 0.18 0.17 -0.04 2.03 2.38 1wn8A8 MET 11 HG2 0.05 0.01 -0.19 -0.04 2.63 2.45 1wn8A8 MET 11 HG3 0.02 -0.02 0.04 -0.04 2.56 2.55 1wn8A8 MET 11 HE3 0.05 0.02 0.03 -0.04 2.10 2.15 1wn8A8 PHE 12 H 0.03 0.37 -0.13 -0.55 8.34 8.05 1wn8A8 PHE 12 HA 0.00 0.07 0.53 -0.75 4.62 4.47 1wn8A8 PHE 12 HB2 0.00 -0.02 0.11 -0.04 3.15 3.20 1wn8A8 PHE 12 HB3 0.00 0.08 0.19 -0.04 3.06 3.29 1wn8A8 PHE 12 HD2 0.00 -0.05 -0.20 -0.04 7.28 6.99 1wn8A8 PHE 12 HE2 0.00 -0.03 -0.03 -0.04 7.38 7.28 1wn8A8 PHE 12 HZ 0.00 -0.01 -0.02 -0.04 7.32 7.25 1wn8A8 LEU 13 H -0.60 0.53 -0.20 -0.55 8.37 7.55 1wn8A8 LEU 13 HA -0.15 0.02 0.42 -0.75 4.35 3.89 1wn8A8 LEU 13 HB2 -0.31 0.10 0.22 -0.04 1.64 1.61 1wn8A8 LEU 13 HB3 -0.19 -0.02 0.01 -0.04 1.64 1.40 1wn8A8 LEU 13 HG -1.30 0.16 0.02 -0.04 1.64 0.48 1wn8A8 LEU 13 HD13 -0.25 -0.03 -0.09 -0.04 0.93 0.52 1wn8A8 LEU 13 HD23 -0.17 -0.01 -0.00 -0.04 0.89 0.67 1wn8A8 LYS 14 H -0.10 0.64 -0.05 -0.55 8.42 8.36 1wn8A8 LYS 14 HA -0.03 0.01 0.40 -0.75 4.32 3.95 1wn8A8 LYS 14 HB2 -0.02 -0.03 0.07 -0.04 1.87 1.85 1wn8A8 LYS 14 HB3 -0.04 0.01 0.14 -0.04 1.79 1.86 1wn8A8 LYS 14 HG2 -0.02 -0.07 0.06 -0.04 1.46 1.39 1wn8A8 LYS 14 HG3 -0.02 0.21 0.22 -0.04 1.46 1.82 1wn8A8 LYS 14 HD2 0.01 0.04 -0.47 -0.04 1.69 1.22 1wn8A8 LYS 14 HD3 -0.00 -0.05 -0.06 -0.04 1.68 1.52 1wn8A8 LYS 14 HE2 0.00 -0.08 0.03 -0.04 2.99 2.90 1wn8A8 LYS 14 HE3 0.02 0.24 0.10 -0.04 2.99 3.31 1wn8A8 GLU 15 H 0.02 0.33 -0.45 -0.55 8.60 7.96 1wn8A8 GLU 15 HA 0.03 0.04 0.44 -0.75 4.29 4.04 1wn8A8 GLU 15 HB2 0.05 0.14 0.17 -0.04 2.09 2.41 1wn8A8 GLU 15 HB3 0.09 0.07 0.16 -0.04 1.99 2.27 1wn8A8 GLU 15 HG2 0.04 -0.04 0.01 -0.04 2.34 2.31 1wn8A8 GLU 15 HG3 0.04 -0.00 -0.08 -0.04 2.34 2.26 1wn8A8 MET 16 H 0.10 0.65 -0.01 -0.55 8.47 8.67 1wn8A8 MET 16 HA 0.05 0.05 0.49 -0.75 4.52 4.36 1wn8A8 MET 16 HB2 0.15 0.06 0.18 -0.04 2.15 2.51 1wn8A8 MET 16 HB3 0.09 -0.05 0.03 -0.04 2.03 2.06 1wn8A8 MET 16 HG2 0.20 0.16 0.11 -0.04 2.63 3.06 1wn8A8 MET 16 HG3 0.17 -0.06 0.01 -0.04 2.56 2.64 1wn8A8 MET 16 HE3 0.03 -0.00 0.01 -0.04 2.10 2.09 1wn8A8 GLN 17 H 0.03 0.73 -0.03 -0.55 8.47 8.66 1wn8A8 GLN 17 HA 0.02 0.01 0.43 -0.75 4.36 4.06 1wn8A8 GLN 17 HB2 -0.00 0.07 0.14 -0.04 2.15 2.31 1wn8A8 GLN 17 HB3 -0.00 -0.05 0.02 -0.04 2.02 1.95 1wn8A8 GLN 17 HG2 0.01 0.11 0.11 -0.04 2.40 2.58 1wn8A8 GLN 17 HG3 -0.02 -0.07 -0.05 -0.04 2.39 2.20 1wn8A8 GLN 17 HE21 0.03 0.00 -0.02 -0.04 6.97 6.94 1wn8A8 GLN 17 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.64 1wn8A8 LEU 18 H 0.01 0.47 -0.29 -0.55 8.37 8.02 1wn8A8 LEU 18 HA 0.01 -0.01 0.41 -0.75 4.35 4.01 1wn8A8 LEU 18 HB2 0.01 0.16 0.14 -0.04 1.64 1.92 1wn8A8 LEU 18 HB3 0.01 -0.04 0.08 -0.04 1.64 1.64 1wn8A8 LEU 18 HG 0.00 0.24 0.16 -0.04 1.64 2.00 1wn8A8 LEU 18 HD13 0.00 -0.04 -0.01 -0.04 0.93 0.84 1wn8A8 LEU 18 HD23 0.00 -0.03 0.03 -0.04 0.89 0.85 1wn8A8 LYS 19 H 0.02 0.25 -0.61 -0.55 8.42 7.52 1wn8A8 LYS 19 HA 0.01 0.08 0.57 -0.75 4.32 4.23 1wn8A8 LYS 19 HB2 0.02 0.15 0.14 -0.04 1.87 2.14 1wn8A8 LYS 19 HB3 0.01 -0.08 0.07 -0.04 1.79 1.75 1wn8A8 LYS 19 HG2 0.02 0.37 0.18 -0.04 1.46 1.99 1wn8A8 LYS 19 HG3 0.02 -0.11 0.04 -0.04 1.46 1.37 1wn8A8 LYS 19 HD2 0.01 -0.06 0.02 -0.04 1.69 1.62 1wn8A8 LYS 19 HD3 0.01 0.05 -0.08 -0.04 1.68 1.62 1wn8A8 LYS 19 HE2 0.02 -0.07 -0.01 -0.04 2.99 2.89 1wn8A8 LYS 19 HE3 0.01 -0.06 -0.02 -0.04 2.99 2.89 1wn8A8 GLY 20 H 0.02 0.26 -0.13 -0.55 8.43 8.03 1wn8A8 GLY 20 HA2 0.01 0.05 0.55 -0.51 4.01 4.11 1wn8A8 GLY 20 HA3 0.01 -0.06 0.30 -0.51 4.01 3.76 1wn8A8 LEU 21 H 0.01 0.39 -0.10 -0.55 8.37 8.11 1wn8A8 LEU 21 HA 0.00 0.03 0.49 -0.75 4.35 4.12 1wn8A8 LEU 21 HB2 0.00 0.07 0.12 -0.04 1.64 1.79 1wn8A8 LEU 21 HB3 0.00 -0.08 -0.01 -0.04 1.64 1.51 1wn8A8 LEU 21 HG 0.00 0.27 0.04 -0.04 1.64 1.92 1wn8A8 LEU 21 HD13 -0.00 -0.04 -0.07 -0.04 0.93 0.78 1wn8A8 LEU 21 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.81 1wn8A8 PRO 22 HA 0.00 0.20 0.37 -0.51 4.44 4.50 1wn8A8 PRO 22 HB2 0.00 -0.03 0.08 -0.04 2.28 2.29 1wn8A8 PRO 22 HB3 0.00 0.04 0.04 -0.04 2.02 2.07 1wn8A8 PRO 22 HG2 0.00 -0.04 0.08 -0.04 2.03 2.04 1wn8A8 PRO 22 HG3 0.00 0.11 0.09 -0.04 2.03 2.19 1wn8A8 PRO 22 HD2 0.00 0.03 0.14 -0.04 3.68 3.81 1wn8A8 PRO 22 HD3 0.00 0.20 0.31 -0.04 3.65 4.12