============================================================================= 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 0.114 1.364 4.824 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wn8A4 GLY 1 HA2 0.00 0.04 0.12 -0.51 4.01 3.66 1wn8A4 GLY 1 HA3 0.00 -0.09 0.16 -0.51 4.01 3.57 1wn8A4 VAL 2 H 0.00 0.11 0.06 -0.55 8.24 7.86 1wn8A4 VAL 2 HA -0.00 0.19 0.81 -0.75 4.13 4.38 1wn8A4 VAL 2 HB -0.00 0.03 0.04 -0.04 2.12 2.15 1wn8A4 VAL 2 HG13 -0.00 0.02 -0.02 -0.04 0.97 0.93 1wn8A4 VAL 2 HG23 -0.00 -0.05 0.12 -0.04 0.95 0.98 1wn8A4 LYS 3 H -0.00 0.13 0.04 -0.55 8.42 8.04 1wn8A4 LYS 3 HA -0.00 0.12 0.42 -0.75 4.32 4.11 1wn8A4 LYS 3 HB2 -0.00 0.01 0.17 -0.04 1.87 2.02 1wn8A4 LYS 3 HB3 -0.00 0.06 0.13 -0.04 1.79 1.93 1wn8A4 LYS 3 HG2 -0.00 -0.06 0.04 -0.04 1.46 1.39 1wn8A4 LYS 3 HG3 -0.00 0.06 0.03 -0.04 1.46 1.51 1wn8A4 LYS 3 HD2 -0.01 0.05 -0.03 -0.04 1.69 1.67 1wn8A4 LYS 3 HD3 -0.01 -0.04 -0.15 -0.04 1.68 1.44 1wn8A4 LYS 3 HE2 -0.01 -0.04 -0.03 -0.04 2.99 2.88 1wn8A4 LYS 3 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.96 1wn8A4 SER 4 H -0.00 0.41 -0.24 -0.55 8.46 8.09 1wn8A4 SER 4 HA 0.01 0.09 0.50 -0.75 4.49 4.33 1wn8A4 SER 4 HB2 0.01 0.02 -0.04 -0.04 3.95 3.89 1wn8A4 SER 4 HB3 0.01 0.12 -0.17 -0.04 3.93 3.84 1wn8A4 SER 5 H 0.00 0.32 0.09 -0.55 8.46 8.32 1wn8A4 SER 5 HA 0.01 0.14 0.73 -0.75 4.49 4.62 1wn8A4 SER 5 HB2 0.00 0.01 0.09 -0.04 3.95 4.01 1wn8A4 SER 5 HB3 0.01 0.08 0.14 -0.04 3.93 4.12 1wn8A4 GLU 6 H -0.01 0.42 0.25 -0.55 8.60 8.72 1wn8A4 GLU 6 HA -0.03 0.16 0.60 -0.75 4.29 4.26 1wn8A4 GLU 6 HB2 -0.01 0.02 0.13 -0.04 2.09 2.18 1wn8A4 GLU 6 HB3 -0.01 0.08 0.12 -0.04 1.99 2.13 1wn8A4 GLU 6 HG2 -0.03 0.01 0.17 -0.04 2.34 2.45 1wn8A4 GLU 6 HG3 -0.02 0.02 0.07 -0.04 2.34 2.37 1wn8A4 THR 7 H -0.01 0.09 -1.30 -0.55 8.28 6.50 1wn8A4 THR 7 HA -0.02 0.26 0.69 -0.75 4.39 4.56 1wn8A4 THR 7 HB 0.00 -0.07 -0.25 -0.04 4.32 3.96 1wn8A4 THR 7 HG23 -0.00 0.04 -0.17 -0.04 1.22 1.04 1wn8A4 THR 8 H 0.01 0.38 0.03 -0.55 8.28 8.16 1wn8A4 THR 8 HA 0.03 0.09 0.42 -0.75 4.39 4.18 1wn8A4 THR 8 HB 0.05 0.09 0.19 -0.04 4.32 4.60 1wn8A4 THR 8 HG23 0.06 0.00 0.02 -0.04 1.22 1.26 1wn8A4 LEU 9 H 0.01 0.20 -0.07 -0.55 8.37 7.96 1wn8A4 LEU 9 HA 0.22 0.12 0.56 -0.75 4.35 4.49 1wn8A4 LEU 9 HB2 -0.04 0.30 0.23 -0.04 1.64 2.09 1wn8A4 LEU 9 HB3 -0.09 0.00 0.07 -0.04 1.64 1.58 1wn8A4 LEU 9 HG 0.11 0.02 0.09 -0.04 1.64 1.82 1wn8A4 LEU 9 HD13 0.29 -0.01 -0.02 -0.04 0.93 1.16 1wn8A4 LEU 9 HD23 0.05 -0.03 0.22 -0.04 0.89 1.09 1wn8A4 THR 10 H -0.09 0.05 -0.38 -0.55 8.28 7.31 1wn8A4 THR 10 HA -0.23 0.06 0.35 -0.75 4.39 3.82 1wn8A4 THR 10 HB -0.06 0.14 -0.14 -0.04 4.32 4.21 1wn8A4 THR 10 HG23 -0.07 -0.00 -0.01 -0.04 1.22 1.09 1wn8A4 MET 11 H -0.05 0.36 -0.56 -0.55 8.47 7.67 1wn8A4 MET 11 HA -0.02 0.05 0.42 -0.75 4.52 4.22 1wn8A4 MET 11 HB2 0.01 0.05 0.08 -0.04 2.15 2.24 1wn8A4 MET 11 HB3 0.04 0.22 0.17 -0.04 2.03 2.42 1wn8A4 MET 11 HG2 0.05 -0.01 -0.20 -0.04 2.63 2.43 1wn8A4 MET 11 HG3 0.02 -0.02 0.02 -0.04 2.56 2.54 1wn8A4 MET 11 HE3 0.05 0.02 0.03 -0.04 2.10 2.17 1wn8A4 PHE 12 H 0.05 0.35 -0.16 -0.55 8.34 8.02 1wn8A4 PHE 12 HA 0.00 0.07 0.51 -0.75 4.62 4.44 1wn8A4 PHE 12 HB2 0.00 -0.01 0.10 -0.04 3.15 3.20 1wn8A4 PHE 12 HB3 0.00 0.08 0.18 -0.04 3.06 3.28 1wn8A4 PHE 12 HD2 0.00 -0.06 -0.19 -0.04 7.28 6.99 1wn8A4 PHE 12 HE2 0.00 -0.03 -0.01 -0.04 7.38 7.30 1wn8A4 PHE 12 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.26 1wn8A4 LEU 13 H -0.60 0.50 -0.22 -0.55 8.37 7.50 1wn8A4 LEU 13 HA -0.21 0.01 0.38 -0.75 4.35 3.78 1wn8A4 LEU 13 HB2 -0.29 0.09 0.18 -0.04 1.64 1.57 1wn8A4 LEU 13 HB3 -0.19 -0.02 0.00 -0.04 1.64 1.39 1wn8A4 LEU 13 HG -1.16 0.21 0.01 -0.04 1.64 0.66 1wn8A4 LEU 13 HD13 -0.23 -0.03 -0.08 -0.04 0.93 0.54 1wn8A4 LEU 13 HD23 -0.25 -0.01 0.00 -0.04 0.89 0.59 1wn8A4 LYS 14 H -0.09 0.53 -0.30 -0.55 8.42 8.01 1wn8A4 LYS 14 HA -0.03 -0.01 0.35 -0.75 4.32 3.88 1wn8A4 LYS 14 HB2 -0.04 0.13 0.16 -0.04 1.87 2.08 1wn8A4 LYS 14 HB3 -0.01 0.13 0.11 -0.04 1.79 1.99 1wn8A4 LYS 14 HG2 -0.02 -0.04 0.03 -0.04 1.46 1.40 1wn8A4 LYS 14 HG3 -0.01 -0.02 0.00 -0.04 1.46 1.39 1wn8A4 LYS 14 HD2 -0.00 -0.04 -0.09 -0.04 1.69 1.52 1wn8A4 LYS 14 HD3 -0.00 -0.03 -0.05 -0.04 1.68 1.56 1wn8A4 LYS 14 HE2 0.01 0.13 -0.44 -0.04 2.99 2.65 1wn8A4 LYS 14 HE3 0.01 -0.02 -0.20 -0.04 2.99 2.74 1wn8A4 GLU 15 H 0.04 0.35 -0.28 -0.55 8.60 8.16 1wn8A4 GLU 15 HA 0.03 0.03 0.42 -0.75 4.29 4.01 1wn8A4 GLU 15 HB2 0.10 0.09 0.18 -0.04 2.09 2.43 1wn8A4 GLU 15 HB3 0.05 -0.04 0.01 -0.04 1.99 1.98 1wn8A4 GLU 15 HG2 0.05 0.24 0.12 -0.04 2.34 2.71 1wn8A4 GLU 15 HG3 0.05 -0.06 0.02 -0.04 2.34 2.32 1wn8A4 MET 16 H 0.12 0.70 -0.03 -0.55 8.47 8.72 1wn8A4 MET 16 HA 0.07 0.05 0.45 -0.75 4.52 4.33 1wn8A4 MET 16 HB2 0.17 0.01 0.14 -0.04 2.15 2.43 1wn8A4 MET 16 HB3 0.11 0.01 -0.04 -0.04 2.03 2.08 1wn8A4 MET 16 HG2 0.25 0.10 0.05 -0.04 2.63 2.99 1wn8A4 MET 16 HG3 0.31 -0.06 -0.04 -0.04 2.56 2.73 1wn8A4 MET 16 HE3 0.04 -0.02 -0.12 -0.04 2.10 1.96 1wn8A4 GLN 17 H 0.03 0.70 0.02 -0.55 8.47 8.69 1wn8A4 GLN 17 HA 0.02 0.04 0.27 -0.75 4.36 3.94 1wn8A4 GLN 17 HB2 -0.01 0.09 0.08 -0.04 2.15 2.27 1wn8A4 GLN 17 HB3 -0.00 -0.07 0.03 -0.04 2.02 1.94 1wn8A4 GLN 17 HG2 -0.00 0.10 0.14 -0.04 2.40 2.60 1wn8A4 GLN 17 HG3 -0.03 -0.07 -0.01 -0.04 2.39 2.24 1wn8A4 GLN 17 HE21 -0.01 -0.03 0.00 -0.04 6.97 6.88 1wn8A4 GLN 17 HE22 0.00 0.03 0.02 -0.04 7.69 7.70 1wn8A4 LEU 18 H 0.02 0.41 -0.36 -0.55 8.37 7.89 1wn8A4 LEU 18 HA 0.01 -0.00 0.43 -0.75 4.35 4.02 1wn8A4 LEU 18 HB2 0.01 0.06 0.15 -0.04 1.64 1.81 1wn8A4 LEU 18 HB3 0.01 0.10 0.10 -0.04 1.64 1.82 1wn8A4 LEU 18 HG 0.01 -0.04 0.10 -0.04 1.64 1.66 1wn8A4 LEU 18 HD13 0.00 -0.03 0.00 -0.04 0.93 0.87 1wn8A4 LEU 18 HD23 0.01 -0.00 -0.17 -0.04 0.89 0.69 1wn8A4 LYS 19 H 0.02 0.28 -0.44 -0.55 8.42 7.72 1wn8A4 LYS 19 HA 0.01 0.09 0.77 -0.75 4.32 4.44 1wn8A4 LYS 19 HB2 0.02 0.09 0.14 -0.04 1.87 2.08 1wn8A4 LYS 19 HB3 0.01 -0.09 0.08 -0.04 1.79 1.76 1wn8A4 LYS 19 HG2 0.01 -0.07 0.00 -0.04 1.46 1.37 1wn8A4 LYS 19 HG3 0.02 0.05 -0.02 -0.04 1.46 1.47 1wn8A4 LYS 19 HD2 0.03 0.05 -0.03 -0.04 1.69 1.69 1wn8A4 LYS 19 HD3 0.02 -0.08 0.00 -0.04 1.68 1.58 1wn8A4 LYS 19 HE2 0.02 -0.08 -0.02 -0.04 2.99 2.88 1wn8A4 LYS 19 HE3 0.01 -0.05 -0.00 -0.04 2.99 2.91 1wn8A4 GLY 20 H 0.02 0.44 -0.11 -0.55 8.43 8.23 1wn8A4 GLY 20 HA2 0.01 0.08 0.42 -0.51 4.01 4.01 1wn8A4 GLY 20 HA3 0.02 -0.04 0.34 -0.51 4.01 3.82 1wn8A4 LEU 21 H 0.01 0.26 0.08 -0.55 8.37 8.17 1wn8A4 LEU 21 HA 0.02 0.00 0.55 -0.75 4.35 4.17 1wn8A4 LEU 21 HB2 0.01 0.28 0.25 -0.04 1.64 2.14 1wn8A4 LEU 21 HB3 0.01 -0.01 0.14 -0.04 1.64 1.74 1wn8A4 LEU 21 HG 0.01 -0.05 0.06 -0.04 1.64 1.61 1wn8A4 LEU 21 HD13 -0.00 -0.02 -0.02 -0.04 0.93 0.85 1wn8A4 LEU 21 HD23 0.00 -0.01 -0.20 -0.04 0.89 0.64 1wn8A4 PRO 22 HA 0.01 0.16 0.43 -0.51 4.44 4.53 1wn8A4 PRO 22 HB2 0.00 0.02 0.04 -0.04 2.28 2.31 1wn8A4 PRO 22 HB3 0.00 0.01 0.00 -0.04 2.02 2.00 1wn8A4 PRO 22 HG2 0.00 0.05 0.02 -0.04 2.03 2.07 1wn8A4 PRO 22 HG3 0.00 0.03 0.03 -0.04 2.03 2.05 1wn8A4 PRO 22 HD2 0.01 0.10 0.00 -0.04 3.68 3.75 1wn8A4 PRO 22 HD3 0.01 0.11 0.16 -0.04 3.65 3.88