============================================================================= 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 -1.052 1.949 4.368 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wn8A15 GLY 1 HA2 -0.01 0.06 0.20 -0.51 4.01 3.74 1wn8A15 GLY 1 HA3 -0.01 -0.03 0.11 -0.51 4.01 3.57 1wn8A15 VAL 2 H -0.02 0.27 0.04 -0.55 8.24 7.98 1wn8A15 VAL 2 HA -0.03 -0.00 0.23 -0.75 4.13 3.57 1wn8A15 VAL 2 HB -0.02 0.02 0.20 -0.04 2.12 2.29 1wn8A15 VAL 2 HG13 -0.03 0.02 -0.02 -0.04 0.97 0.90 1wn8A15 VAL 2 HG23 -0.02 0.05 -0.14 -0.04 0.95 0.80 1wn8A15 LYS 3 H -0.01 0.33 0.35 -0.55 8.42 8.53 1wn8A15 LYS 3 HA -0.01 0.02 0.36 -0.75 4.32 3.93 1wn8A15 LYS 3 HB2 -0.01 0.04 0.08 -0.04 1.87 1.94 1wn8A15 LYS 3 HB3 -0.01 -0.00 0.16 -0.04 1.79 1.90 1wn8A15 LYS 3 HG2 -0.01 0.15 0.19 -0.04 1.46 1.75 1wn8A15 LYS 3 HG3 -0.01 0.02 -0.10 -0.04 1.46 1.33 1wn8A15 LYS 3 HD2 -0.01 -0.03 0.08 -0.04 1.69 1.69 1wn8A15 LYS 3 HD3 -0.01 0.03 0.05 -0.04 1.68 1.71 1wn8A15 LYS 3 HE2 -0.01 0.01 0.02 -0.04 2.99 2.97 1wn8A15 LYS 3 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.95 1wn8A15 SER 4 H -0.01 0.21 -0.74 -0.55 8.46 7.37 1wn8A15 SER 4 HA -0.01 0.11 0.38 -0.75 4.49 4.23 1wn8A15 SER 4 HB2 -0.00 0.06 -0.08 -0.04 3.95 3.89 1wn8A15 SER 4 HB3 -0.01 0.06 0.01 -0.04 3.93 3.96 1wn8A15 SER 5 H -0.01 -0.05 -0.14 -0.55 8.46 7.71 1wn8A15 SER 5 HA -0.01 0.07 0.31 -0.75 4.49 4.11 1wn8A15 SER 5 HB2 0.00 -0.02 0.21 -0.04 3.95 4.10 1wn8A15 SER 5 HB3 -0.00 0.33 0.13 -0.04 3.93 4.35 1wn8A15 GLU 6 H -0.02 0.48 0.27 -0.55 8.60 8.79 1wn8A15 GLU 6 HA -0.03 0.25 0.97 -0.75 4.29 4.72 1wn8A15 GLU 6 HB2 -0.02 0.16 -0.03 -0.04 2.09 2.16 1wn8A15 GLU 6 HB3 -0.03 -0.14 0.15 -0.04 1.99 1.93 1wn8A15 GLU 6 HG2 -0.05 -0.02 -0.06 -0.04 2.34 2.16 1wn8A15 GLU 6 HG3 -0.04 0.08 0.10 -0.04 2.34 2.43 1wn8A15 THR 7 H -0.03 0.51 0.26 -0.55 8.28 8.48 1wn8A15 THR 7 HA -0.06 0.10 0.41 -0.75 4.39 4.08 1wn8A15 THR 7 HB -0.03 -0.11 -0.34 -0.04 4.32 3.80 1wn8A15 THR 7 HG23 -0.02 0.01 -0.09 -0.04 1.22 1.08 1wn8A15 THR 8 H -0.03 0.08 -0.33 -0.55 8.28 7.45 1wn8A15 THR 8 HA -0.02 0.15 0.44 -0.75 4.39 4.20 1wn8A15 THR 8 HB 0.00 0.05 0.02 -0.04 4.32 4.35 1wn8A15 THR 8 HG23 0.01 -0.05 -0.10 -0.04 1.22 1.04 1wn8A15 LEU 9 H -0.09 0.10 -0.28 -0.55 8.37 7.56 1wn8A15 LEU 9 HA -0.41 0.11 0.48 -0.75 4.35 3.78 1wn8A15 LEU 9 HB2 -0.15 0.04 0.08 -0.04 1.64 1.56 1wn8A15 LEU 9 HB3 0.00 0.02 0.10 -0.04 1.64 1.73 1wn8A15 LEU 9 HG -0.12 0.25 0.27 -0.04 1.64 2.00 1wn8A15 LEU 9 HD13 -0.15 0.00 -0.08 -0.04 0.93 0.66 1wn8A15 LEU 9 HD23 -0.01 0.00 0.16 -0.04 0.89 0.99 1wn8A15 THR 10 H -0.22 0.48 -0.17 -0.55 8.28 7.82 1wn8A15 THR 10 HA -0.30 0.08 0.46 -0.75 4.39 3.88 1wn8A15 THR 10 HB -0.11 0.03 0.06 -0.04 4.32 4.26 1wn8A15 THR 10 HG23 -0.08 -0.00 0.05 -0.04 1.22 1.14 1wn8A15 MET 11 H -0.22 0.14 -0.76 -0.55 8.47 7.08 1wn8A15 MET 11 HA -0.06 0.07 0.53 -0.75 4.52 4.31 1wn8A15 MET 11 HB2 -0.05 0.17 0.18 -0.04 2.15 2.41 1wn8A15 MET 11 HB3 -0.03 0.17 0.21 -0.04 2.03 2.34 1wn8A15 MET 11 HG2 0.01 -0.02 -0.00 -0.04 2.63 2.57 1wn8A15 MET 11 HG3 0.02 -0.03 -0.15 -0.04 2.56 2.36 1wn8A15 MET 11 HE3 -0.02 0.02 -0.01 -0.04 2.10 2.05 1wn8A15 PHE 12 H -0.19 0.40 -0.05 -0.55 8.34 7.95 1wn8A15 PHE 12 HA 0.00 0.05 0.45 -0.75 4.62 4.37 1wn8A15 PHE 12 HB2 0.00 -0.01 0.09 -0.04 3.15 3.18 1wn8A15 PHE 12 HB3 0.00 0.03 0.13 -0.04 3.06 3.18 1wn8A15 PHE 12 HD2 0.00 -0.03 -0.34 -0.04 7.28 6.86 1wn8A15 PHE 12 HE2 0.00 -0.05 0.00 -0.04 7.38 7.30 1wn8A15 PHE 12 HZ 0.00 -0.04 0.01 -0.04 7.32 7.25 1wn8A15 LEU 13 H -0.38 0.24 -0.52 -0.55 8.37 7.15 1wn8A15 LEU 13 HA 0.24 0.04 0.36 -0.75 4.35 4.24 1wn8A15 LEU 13 HB2 -0.25 0.07 0.11 -0.04 1.64 1.53 1wn8A15 LEU 13 HB3 -0.13 0.20 0.06 -0.04 1.64 1.73 1wn8A15 LEU 13 HG 0.01 -0.00 -0.12 -0.04 1.64 1.48 1wn8A15 LEU 13 HD13 0.10 -0.00 0.01 -0.04 0.93 1.00 1wn8A15 LEU 13 HD23 -0.04 -0.00 -0.01 -0.04 0.89 0.80 1wn8A15 LYS 14 H -0.02 0.33 -0.37 -0.55 8.42 7.80 1wn8A15 LYS 14 HA 0.01 0.05 0.38 -0.75 4.32 4.00 1wn8A15 LYS 14 HB2 0.01 0.09 0.14 -0.04 1.87 2.06 1wn8A15 LYS 14 HB3 0.00 -0.03 0.05 -0.04 1.79 1.76 1wn8A15 LYS 14 HG2 -0.04 0.28 0.26 -0.04 1.46 1.92 1wn8A15 LYS 14 HG3 -0.02 -0.06 0.08 -0.04 1.46 1.41 1wn8A15 LYS 14 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.62 1wn8A15 LYS 14 HD3 -0.02 -0.06 -0.04 -0.04 1.68 1.53 1wn8A15 LYS 14 HE2 -0.06 0.25 0.08 -0.04 2.99 3.22 1wn8A15 LYS 14 HE3 -0.04 -0.06 0.00 -0.04 2.99 2.85 1wn8A15 GLU 15 H 0.05 0.30 -0.19 -0.55 8.60 8.22 1wn8A15 GLU 15 HA 0.03 0.03 0.39 -0.75 4.29 3.99 1wn8A15 GLU 15 HB2 0.05 0.00 0.12 -0.04 2.09 2.22 1wn8A15 GLU 15 HB3 0.08 0.11 0.14 -0.04 1.99 2.27 1wn8A15 GLU 15 HG2 0.03 -0.02 0.04 -0.04 2.34 2.34 1wn8A15 GLU 15 HG3 0.03 -0.02 0.01 -0.04 2.34 2.32 1wn8A15 MET 16 H 0.10 0.55 -0.11 -0.55 8.47 8.47 1wn8A15 MET 16 HA 0.04 0.03 0.36 -0.75 4.52 4.19 1wn8A15 MET 16 HB2 0.12 0.04 0.09 -0.04 2.15 2.36 1wn8A15 MET 16 HB3 0.05 -0.00 -0.03 -0.04 2.03 2.01 1wn8A15 MET 16 HG2 0.02 -0.04 -0.00 -0.04 2.63 2.57 1wn8A15 MET 16 HG3 0.12 0.19 0.07 -0.04 2.56 2.89 1wn8A15 MET 16 HE3 -0.27 -0.02 -0.03 -0.04 2.10 1.74 1wn8A15 GLN 17 H 0.05 0.63 -0.19 -0.55 8.47 8.42 1wn8A15 GLN 17 HA 0.03 0.16 0.28 -0.75 4.36 4.06 1wn8A15 GLN 17 HB2 0.02 0.07 0.10 -0.04 2.15 2.30 1wn8A15 GLN 17 HB3 0.02 -0.07 -0.01 -0.04 2.02 1.92 1wn8A15 GLN 17 HG2 0.05 0.04 0.07 -0.04 2.40 2.52 1wn8A15 GLN 17 HG3 0.02 -0.10 -0.03 -0.04 2.39 2.24 1wn8A15 GLN 17 HE21 0.02 -0.02 0.01 -0.04 6.97 6.95 1wn8A15 GLN 17 HE22 0.03 -0.06 -0.01 -0.04 7.69 7.62 1wn8A15 LEU 18 H 0.02 0.40 -0.41 -0.55 8.37 7.84 1wn8A15 LEU 18 HA 0.01 0.01 0.44 -0.75 4.35 4.06 1wn8A15 LEU 18 HB2 0.02 0.17 0.21 -0.04 1.64 1.99 1wn8A15 LEU 18 HB3 0.01 -0.08 0.02 -0.04 1.64 1.55 1wn8A15 LEU 18 HG 0.01 0.38 0.09 -0.04 1.64 2.08 1wn8A15 LEU 18 HD13 0.01 -0.05 -0.05 -0.04 0.93 0.80 1wn8A15 LEU 18 HD23 0.01 -0.03 0.02 -0.04 0.89 0.85 1wn8A15 LYS 19 H 0.02 0.44 -0.16 -0.55 8.42 8.16 1wn8A15 LYS 19 HA 0.01 0.12 0.74 -0.75 4.32 4.43 1wn8A15 LYS 19 HB2 0.01 -0.05 0.21 -0.04 1.87 2.00 1wn8A15 LYS 19 HB3 0.01 -0.06 0.07 -0.04 1.79 1.76 1wn8A15 LYS 19 HG2 0.01 -0.10 0.02 -0.04 1.46 1.35 1wn8A15 LYS 19 HG3 0.02 0.30 0.15 -0.04 1.46 1.89 1wn8A15 LYS 19 HD2 0.01 0.14 -0.16 -0.04 1.69 1.64 1wn8A15 LYS 19 HD3 0.01 -0.08 0.03 -0.04 1.68 1.60 1wn8A15 LYS 19 HE2 0.02 -0.05 -0.02 -0.04 2.99 2.91 1wn8A15 LYS 19 HE3 0.00 -0.05 -0.02 -0.04 2.99 2.89 1wn8A15 GLY 20 H 0.01 0.26 -1.01 -0.55 8.43 7.14 1wn8A15 GLY 20 HA2 0.01 0.01 0.40 -0.51 4.01 3.92 1wn8A15 GLY 20 HA3 0.01 0.02 0.34 -0.51 4.01 3.87 1wn8A15 LEU 21 H 0.01 0.08 0.03 -0.55 8.37 7.95 1wn8A15 LEU 21 HA 0.01 0.11 0.61 -0.75 4.35 4.32 1wn8A15 LEU 21 HB2 0.01 0.11 0.18 -0.04 1.64 1.90 1wn8A15 LEU 21 HB3 0.01 -0.09 0.15 -0.04 1.64 1.67 1wn8A15 LEU 21 HG 0.01 0.21 -0.15 -0.04 1.64 1.67 1wn8A15 LEU 21 HD13 0.01 -0.01 0.04 -0.04 0.93 0.92 1wn8A15 LEU 21 HD23 0.00 -0.04 0.00 -0.04 0.89 0.82 1wn8A15 PRO 22 HA 0.01 0.15 0.34 -0.51 4.44 4.42 1wn8A15 PRO 22 HB2 0.01 -0.01 0.08 -0.04 2.28 2.31 1wn8A15 PRO 22 HB3 0.01 0.05 0.05 -0.04 2.02 2.09 1wn8A15 PRO 22 HG2 0.01 -0.01 0.09 -0.04 2.03 2.07 1wn8A15 PRO 22 HG3 0.01 0.03 0.09 -0.04 2.03 2.11 1wn8A15 PRO 22 HD2 0.01 0.05 0.20 -0.04 3.68 3.89 1wn8A15 PRO 22 HD3 0.01 0.30 0.31 -0.04 3.65 4.23