============================================================================= 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 29 1.000 18.810 13.981 55.404 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dd3D1 MET 1 HA -0.00 0.02 0.21 -0.75 4.52 3.99 1dd3D1 MET 1 HB2 -0.00 -0.13 0.00 -0.04 2.15 1.98 1dd3D1 MET 1 HB3 -0.00 -0.04 0.09 -0.04 2.03 2.03 1dd3D1 MET 1 HG2 -0.00 0.05 0.06 -0.04 2.63 2.69 1dd3D1 MET 1 HG3 -0.00 0.03 0.04 -0.04 2.56 2.59 1dd3D1 MET 1 HE3 -0.00 -0.02 0.01 -0.04 2.10 2.05 1dd3D1 THR 2 H -0.00 0.17 0.12 -0.55 8.28 8.02 1dd3D1 THR 2 HA 0.00 0.12 0.41 -0.75 4.39 4.17 1dd3D1 THR 2 HB 0.00 -0.03 0.12 -0.04 4.32 4.37 1dd3D1 THR 2 HG23 0.00 0.02 -0.04 -0.04 1.22 1.15 1dd3D1 ILE 3 H -0.00 0.13 -0.10 -0.55 8.25 7.73 1dd3D1 ILE 3 HA -0.00 0.09 0.44 -0.75 4.18 3.95 1dd3D1 ILE 3 HB -0.01 0.05 0.03 -0.04 1.89 1.92 1dd3D1 ILE 3 HG12 -0.00 -0.04 0.03 -0.04 1.49 1.44 1dd3D1 ILE 3 HG13 -0.00 0.00 -0.07 -0.04 1.21 1.09 1dd3D1 ILE 3 HG23 -0.00 0.01 0.03 -0.04 0.93 0.93 1dd3D1 ILE 3 HD13 -0.00 0.03 -0.03 -0.04 0.88 0.83 1dd3D1 ASP 4 H -0.00 0.21 -0.43 -0.55 8.40 7.63 1dd3D1 ASP 4 HA -0.00 0.02 0.47 -0.75 4.63 4.37 1dd3D1 ASP 4 HB2 -0.00 0.38 0.11 -0.04 2.71 3.16 1dd3D1 ASP 4 HB3 -0.00 -0.03 0.07 -0.04 2.70 2.70 1dd3D1 GLU 5 H -0.00 0.36 -0.33 -0.55 8.60 8.08 1dd3D1 GLU 5 HA -0.00 0.06 0.46 -0.75 4.29 4.05 1dd3D1 GLU 5 HB2 0.00 0.22 0.22 -0.04 2.09 2.49 1dd3D1 GLU 5 HB3 0.00 -0.05 -0.01 -0.04 1.99 1.90 1dd3D1 GLU 5 HG2 0.00 0.13 -0.02 -0.04 2.34 2.41 1dd3D1 GLU 5 HG3 0.00 -0.04 -0.00 -0.04 2.34 2.26 1dd3D1 ILE 6 H -0.00 0.35 -0.07 -0.55 8.25 7.98 1dd3D1 ILE 6 HA 0.00 0.07 0.56 -0.75 4.18 4.05 1dd3D1 ILE 6 HB -0.00 0.07 0.18 -0.04 1.89 2.09 1dd3D1 ILE 6 HG12 0.00 -0.00 0.01 -0.04 1.49 1.46 1dd3D1 ILE 6 HG13 0.00 0.13 0.04 -0.04 1.21 1.34 1dd3D1 ILE 6 HG23 -0.00 -0.01 -0.09 -0.04 0.93 0.80 1dd3D1 ILE 6 HD13 0.00 -0.01 -0.03 -0.04 0.88 0.79 1dd3D1 ILE 7 H -0.00 0.58 -0.08 -0.55 8.25 8.20 1dd3D1 ILE 7 HA -0.00 0.02 0.45 -0.75 4.18 3.90 1dd3D1 ILE 7 HB -0.00 0.07 0.19 -0.04 1.89 2.11 1dd3D1 ILE 7 HG12 -0.01 -0.03 0.03 -0.04 1.49 1.44 1dd3D1 ILE 7 HG13 -0.01 0.02 0.07 -0.04 1.21 1.25 1dd3D1 ILE 7 HG23 -0.00 -0.00 -0.15 -0.04 0.93 0.73 1dd3D1 ILE 7 HD13 -0.00 -0.03 -0.10 -0.04 0.88 0.71 1dd3D1 GLU 8 H -0.00 0.45 -0.27 -0.55 8.60 8.24 1dd3D1 GLU 8 HA -0.00 0.03 0.41 -0.75 4.29 3.97 1dd3D1 GLU 8 HB2 -0.00 0.10 0.13 -0.04 2.09 2.28 1dd3D1 GLU 8 HB3 -0.00 -0.04 0.02 -0.04 1.99 1.93 1dd3D1 GLU 8 HG2 -0.00 -0.05 0.03 -0.04 2.34 2.28 1dd3D1 GLU 8 HG3 -0.00 -0.03 0.07 -0.04 2.34 2.33 1dd3D1 ALA 9 H -0.00 0.27 -0.43 -0.55 8.40 7.69 1dd3D1 ALA 9 HA 0.00 0.06 0.49 -0.75 4.34 4.13 1dd3D1 ALA 9 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 1dd3D1 ILE 10 H -0.00 0.51 -0.10 -0.55 8.25 8.11 1dd3D1 ILE 10 HA -0.00 -0.01 0.43 -0.75 4.18 3.85 1dd3D1 ILE 10 HB -0.00 0.11 0.20 -0.04 1.89 2.16 1dd3D1 ILE 10 HG12 -0.00 -0.07 0.04 -0.04 1.49 1.42 1dd3D1 ILE 10 HG13 -0.00 0.27 0.11 -0.04 1.21 1.54 1dd3D1 ILE 10 HG23 -0.00 -0.02 -0.11 -0.04 0.93 0.75 1dd3D1 ILE 10 HD13 -0.01 -0.03 -0.03 -0.04 0.88 0.77 1dd3D1 GLU 11 H -0.00 0.54 -0.13 -0.55 8.60 8.45 1dd3D1 GLU 11 HA -0.00 0.07 0.55 -0.75 4.29 4.16 1dd3D1 GLU 11 HB2 -0.00 -0.04 0.13 -0.04 2.09 2.13 1dd3D1 GLU 11 HB3 -0.00 -0.05 0.09 -0.04 1.99 1.98 1dd3D1 GLU 11 HG2 -0.00 0.18 0.17 -0.04 2.34 2.64 1dd3D1 GLU 11 HG3 -0.00 0.01 -0.06 -0.04 2.34 2.25 1dd3D1 LYS 12 H -0.00 0.29 -0.64 -0.55 8.42 7.52 1dd3D1 LYS 12 HA 0.00 0.11 0.76 -0.75 4.32 4.44 1dd3D1 LYS 12 HB2 0.00 0.13 0.11 -0.04 1.87 2.07 1dd3D1 LYS 12 HB3 0.00 -0.11 0.11 -0.04 1.79 1.75 1dd3D1 LYS 12 HG2 0.00 -0.06 -0.01 -0.04 1.46 1.36 1dd3D1 LYS 12 HG3 -0.00 0.26 0.01 -0.04 1.46 1.68 1dd3D1 LYS 12 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.63 1dd3D1 LYS 12 HD3 0.00 -0.07 0.01 -0.04 1.68 1.58 1dd3D1 LYS 12 HE2 0.00 0.03 -0.03 -0.04 2.99 2.95 1dd3D1 LYS 12 HE3 0.00 -0.06 -0.03 -0.04 2.99 2.87 1dd3D1 LEU 13 H 0.00 0.28 -0.27 -0.55 8.37 7.83 1dd3D1 LEU 13 HA 0.00 -0.02 0.52 -0.75 4.35 4.10 1dd3D1 LEU 13 HB2 0.00 0.14 0.12 -0.04 1.64 1.85 1dd3D1 LEU 13 HB3 0.00 -0.22 0.05 -0.04 1.64 1.43 1dd3D1 LEU 13 HG 0.00 0.20 0.25 -0.04 1.64 2.05 1dd3D1 LEU 13 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.84 1dd3D1 LEU 13 HD23 0.00 -0.04 -0.04 -0.04 0.89 0.78 1dd3D1 THR 14 H 0.00 0.03 0.21 -0.55 8.28 7.97 1dd3D1 THR 14 HA 0.00 0.25 0.54 -0.75 4.39 4.42 1dd3D1 THR 14 HB 0.00 -0.06 0.21 -0.04 4.32 4.43 1dd3D1 THR 14 HG23 0.00 0.06 0.09 -0.04 1.22 1.34 1dd3D1 VAL 15 H 0.00 0.21 0.19 -0.55 8.24 8.09 1dd3D1 VAL 15 HA 0.00 0.17 0.42 -0.75 4.13 3.96 1dd3D1 VAL 15 HB 0.00 -0.02 0.12 -0.04 2.12 2.18 1dd3D1 VAL 15 HG13 0.00 0.01 -0.02 -0.04 0.97 0.93 1dd3D1 VAL 15 HG23 0.00 0.03 0.07 -0.04 0.95 1.01 1dd3D1 SER 16 H 0.00 0.05 -0.18 -0.55 8.46 7.79 1dd3D1 SER 16 HA 0.00 0.17 0.55 -0.75 4.49 4.45 1dd3D1 SER 16 HB2 0.00 -0.02 0.04 -0.04 3.95 3.93 1dd3D1 SER 16 HB3 0.00 0.07 0.02 -0.04 3.93 3.98 1dd3D1 GLU 17 H 0.00 0.03 -0.25 -0.55 8.60 7.83 1dd3D1 GLU 17 HA 0.00 0.11 0.52 -0.75 4.29 4.17 1dd3D1 GLU 17 HB2 0.00 0.05 0.19 -0.04 2.09 2.30 1dd3D1 GLU 17 HB3 0.00 0.08 0.05 -0.04 1.99 2.09 1dd3D1 GLU 17 HG2 0.00 0.08 0.05 -0.04 2.34 2.43 1dd3D1 GLU 17 HG3 0.00 -0.10 0.07 -0.04 2.34 2.27 1dd3D1 LEU 18 H 0.00 0.66 -0.09 -0.55 8.37 8.39 1dd3D1 LEU 18 HA 0.00 0.05 0.41 -0.75 4.35 4.06 1dd3D1 LEU 18 HB2 0.00 0.16 0.06 -0.04 1.64 1.82 1dd3D1 LEU 18 HB3 0.00 0.04 0.08 -0.04 1.64 1.71 1dd3D1 LEU 18 HG -0.00 0.07 -0.01 -0.04 1.64 1.65 1dd3D1 LEU 18 HD13 -0.00 -0.01 -0.11 -0.04 0.93 0.77 1dd3D1 LEU 18 HD23 -0.00 -0.03 0.03 -0.04 0.89 0.85 1dd3D1 ALA 19 H 0.00 0.33 -0.40 -0.55 8.40 7.79 1dd3D1 ALA 19 HA 0.00 0.03 0.43 -0.75 4.34 4.05 1dd3D1 ALA 19 HB3 0.00 0.05 0.11 -0.04 1.41 1.53 1dd3D1 GLU 20 H 0.01 0.32 -0.35 -0.55 8.60 8.03 1dd3D1 GLU 20 HA 0.01 0.04 0.51 -0.75 4.29 4.09 1dd3D1 GLU 20 HB2 0.01 0.11 0.18 -0.04 2.09 2.34 1dd3D1 GLU 20 HB3 0.01 0.08 0.11 -0.04 1.99 2.14 1dd3D1 GLU 20 HG2 0.01 -0.04 0.03 -0.04 2.34 2.30 1dd3D1 GLU 20 HG3 0.01 -0.01 0.06 -0.04 2.34 2.36 1dd3D1 LEU 21 H 0.01 0.53 -0.13 -0.55 8.37 8.23 1dd3D1 LEU 21 HA 0.01 0.02 0.47 -0.75 4.35 4.10 1dd3D1 LEU 21 HB2 0.01 -0.01 0.11 -0.04 1.64 1.71 1dd3D1 LEU 21 HB3 0.00 0.16 0.24 -0.04 1.64 2.01 1dd3D1 LEU 21 HG 0.00 -0.02 -0.34 -0.04 1.64 1.25 1dd3D1 LEU 21 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 1dd3D1 LEU 21 HD23 -0.00 0.00 -0.00 -0.04 0.89 0.85 1dd3D1 VAL 22 H 0.01 0.65 -0.04 -0.55 8.24 8.30 1dd3D1 VAL 22 HA 0.00 -0.01 0.39 -0.75 4.13 3.76 1dd3D1 VAL 22 HB 0.00 0.08 0.18 -0.04 2.12 2.35 1dd3D1 VAL 22 HG13 0.00 -0.01 -0.11 -0.04 0.97 0.81 1dd3D1 VAL 22 HG23 -0.00 0.06 0.05 -0.04 0.95 1.02 1dd3D1 LYS 23 H 0.01 0.63 -0.15 -0.55 8.42 8.36 1dd3D1 LYS 23 HA 0.02 -0.01 0.34 -0.75 4.32 3.91 1dd3D1 LYS 23 HB2 0.01 -0.05 0.05 -0.04 1.87 1.84 1dd3D1 LYS 23 HB3 0.01 0.08 0.15 -0.04 1.79 2.00 1dd3D1 LYS 23 HG2 0.01 -0.07 0.32 -0.04 1.46 1.68 1dd3D1 LYS 23 HG3 0.02 0.04 0.05 -0.04 1.46 1.53 1dd3D1 LYS 23 HD2 0.01 -0.03 0.00 -0.04 1.69 1.63 1dd3D1 LYS 23 HD3 0.01 -0.03 0.04 -0.04 1.68 1.66 1dd3D1 LYS 23 HE2 0.01 0.01 -0.13 -0.04 2.99 2.84 1dd3D1 LYS 23 HE3 0.01 -0.01 -0.06 -0.04 2.99 2.89 1dd3D1 LYS 24 H 0.02 0.54 -0.22 -0.55 8.42 8.21 1dd3D1 LYS 24 HA 0.03 -0.00 0.47 -0.75 4.32 4.06 1dd3D1 LYS 24 HB2 0.03 0.11 0.20 -0.04 1.87 2.17 1dd3D1 LYS 24 HB3 0.04 -0.07 0.04 -0.04 1.79 1.75 1dd3D1 LYS 24 HG2 0.02 -0.08 0.06 -0.04 1.46 1.41 1dd3D1 LYS 24 HG3 0.02 0.43 0.19 -0.04 1.46 2.05 1dd3D1 LYS 24 HD2 0.02 -0.01 -0.00 -0.04 1.69 1.65 1dd3D1 LYS 24 HD3 0.02 -0.04 0.02 -0.04 1.68 1.63 1dd3D1 LYS 24 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 1dd3D1 LYS 24 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 1dd3D1 LEU 25 H 0.05 0.62 -0.02 -0.55 8.37 8.47 1dd3D1 LEU 25 HA 0.19 0.00 0.38 -0.75 4.35 4.17 1dd3D1 LEU 25 HB2 0.02 0.11 0.17 -0.04 1.64 1.89 1dd3D1 LEU 25 HB3 -0.02 -0.03 -0.06 -0.04 1.64 1.50 1dd3D1 LEU 25 HG 0.04 0.04 0.05 -0.04 1.64 1.73 1dd3D1 LEU 25 HD13 -0.03 -0.02 -0.05 -0.04 0.93 0.79 1dd3D1 LEU 25 HD23 0.03 -0.01 -0.00 -0.04 0.89 0.87 1dd3D1 GLU 26 H 0.05 0.57 -0.10 -0.55 8.60 8.58 1dd3D1 GLU 26 HA 0.08 0.02 0.35 -0.75 4.29 3.98 1dd3D1 GLU 26 HB2 0.03 0.13 0.10 -0.04 2.09 2.32 1dd3D1 GLU 26 HB3 0.04 -0.07 -0.03 -0.04 1.99 1.89 1dd3D1 GLU 26 HG2 0.01 -0.05 0.00 -0.04 2.34 2.27 1dd3D1 GLU 26 HG3 0.01 0.14 0.07 -0.04 2.34 2.52 1dd3D1 ASP 27 H 0.06 0.50 -0.24 -0.55 8.40 8.17 1dd3D1 ASP 27 HA 0.04 0.01 0.45 -0.75 4.63 4.37 1dd3D1 ASP 27 HB2 0.04 0.31 0.32 -0.04 2.71 3.33 1dd3D1 ASP 27 HB3 0.03 -0.02 0.13 -0.04 2.70 2.80 1dd3D1 LYS 28 H 0.08 0.72 0.08 -0.55 8.42 8.75 1dd3D1 LYS 28 HA -0.06 -0.02 0.36 -0.75 4.32 3.85 1dd3D1 LYS 28 HB2 0.00 -0.03 0.14 -0.04 1.87 1.94 1dd3D1 LYS 28 HB3 0.11 0.07 0.07 -0.04 1.79 2.00 1dd3D1 LYS 28 HG2 -0.47 0.02 0.12 -0.04 1.46 1.09 1dd3D1 LYS 28 HG3 -0.16 -0.05 0.09 -0.04 1.46 1.30 1dd3D1 LYS 28 HD2 -0.07 -0.04 -0.00 -0.04 1.69 1.54 1dd3D1 LYS 28 HD3 -0.33 0.02 -0.06 -0.04 1.68 1.28 1dd3D1 LYS 28 HE2 -0.55 0.02 0.00 -0.04 2.99 2.42 1dd3D1 LYS 28 HE3 -0.19 -0.03 0.01 -0.04 2.99 2.75 1dd3D1 PHE 29 H 0.27 0.37 -0.55 -0.55 8.34 7.88 1dd3D1 PHE 29 HA 0.00 0.18 1.01 -0.75 4.62 5.05 1dd3D1 PHE 29 HB2 0.00 0.05 0.05 -0.04 3.15 3.21 1dd3D1 PHE 29 HB3 0.00 -0.06 0.16 -0.04 3.06 3.12 1dd3D1 PHE 29 HD2 0.00 0.19 0.01 -0.04 7.28 7.44 1dd3D1 PHE 29 HE2 0.00 -0.05 -0.02 -0.04 7.38 7.27 1dd3D1 PHE 29 HZ 0.00 -0.05 -0.03 -0.04 7.32 7.20 1dd3D1 GLY 30 H 0.04 0.55 -0.22 -0.55 8.43 8.26 1dd3D1 GLY 30 HA2 0.03 0.03 0.36 -0.51 4.01 3.91 1dd3D1 GLY 30 HA3 0.03 -0.05 0.41 -0.51 4.01 3.89 1dd3D1 VAL 31 H 0.06 0.66 0.10 -0.55 8.24 8.51 1dd3D1 VAL 31 HA 0.04 0.14 0.82 -0.75 4.13 4.38 1dd3D1 VAL 31 HB 0.06 0.07 0.13 -0.04 2.12 2.33 1dd3D1 VAL 31 HG13 0.02 -0.03 -0.19 -0.04 0.97 0.73 1dd3D1 VAL 31 HG23 0.03 0.01 -0.03 -0.04 0.95 0.92 1dd3D1 THR 32 H 0.02 0.23 0.05 -0.55 8.28 8.03 1dd3D1 THR 32 HA 0.01 0.24 0.65 -0.75 4.39 4.53