============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 10 1.000 -12.874 28.342 68.093 -99.200 -91.000 PHE 14 1.000 -14.475 28.265 57.312 -99.200 -91.000 PHE 17 1.000 -18.671 35.174 60.409 -99.200 -91.000 PHE 63 1.000 -12.302 24.438 60.911 -99.200 -91.000 PHE 66 1.000 -13.266 31.083 62.038 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3g43A1 GLN 3 HA 0.01 -0.10 0.21 -0.75 4.36 3.72 3g43A1 GLN 3 HB2 0.00 -0.01 0.04 -0.04 2.15 2.14 3g43A1 GLN 3 HB3 -0.00 -0.03 0.03 -0.04 2.02 1.98 3g43A1 GLN 3 HG2 0.00 0.09 -0.38 -0.04 2.40 2.07 3g43A1 GLN 3 HG3 0.00 -0.02 -0.02 -0.04 2.39 2.30 3g43A1 GLN 3 HE21 -0.00 -0.02 -0.04 -0.04 6.97 6.87 3g43A1 GLN 3 HE22 -0.00 -0.01 -0.14 -0.04 7.69 7.50 3g43A1 LEU 4 H 0.01 0.08 0.07 -0.55 8.37 7.99 3g43A1 LEU 4 HA -0.01 0.12 0.68 -0.75 4.35 4.40 3g43A1 LEU 4 HB2 0.01 -0.07 -0.03 -0.04 1.64 1.50 3g43A1 LEU 4 HB3 0.07 0.10 0.03 -0.04 1.64 1.79 3g43A1 LEU 4 HG 0.03 0.02 0.07 -0.04 1.64 1.72 3g43A1 LEU 4 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.84 3g43A1 LEU 4 HD23 0.08 0.00 -0.06 -0.04 0.89 0.87 3g43A1 THR 5 H -0.04 0.10 0.22 -0.55 8.28 8.01 3g43A1 THR 5 HA -0.01 0.26 0.72 -0.75 4.39 4.60 3g43A1 THR 5 HB -0.02 0.20 0.11 -0.04 4.32 4.57 3g43A1 THR 5 HG23 -0.05 -0.09 0.10 -0.04 1.22 1.14 3g43A1 GLU 6 H -0.01 0.24 0.17 -0.55 8.60 8.45 3g43A1 GLU 6 HA 0.00 0.10 0.33 -0.75 4.29 3.97 3g43A1 GLU 6 HB2 -0.00 0.05 0.15 -0.04 2.09 2.26 3g43A1 GLU 6 HB3 -0.01 -0.01 0.07 -0.04 1.99 2.00 3g43A1 GLU 6 HG2 0.00 0.03 -0.00 -0.04 2.34 2.33 3g43A1 GLU 6 HG3 0.00 -0.00 -0.06 -0.04 2.34 2.24 3g43A1 GLU 7 H -0.03 0.00 -0.49 -0.55 8.60 7.54 3g43A1 GLU 7 HA -0.02 0.15 0.56 -0.75 4.29 4.22 3g43A1 GLU 7 HB2 -0.02 0.03 0.04 -0.04 2.09 2.10 3g43A1 GLU 7 HB3 -0.04 -0.03 0.06 -0.04 1.99 1.94 3g43A1 GLU 7 HG2 -0.05 -0.00 -0.24 -0.04 2.34 2.00 3g43A1 GLU 7 HG3 -0.02 0.02 0.01 -0.04 2.34 2.30 3g43A1 GLN 8 H -0.09 0.09 -0.01 -0.55 8.47 7.91 3g43A1 GLN 8 HA -0.30 0.06 0.42 -0.75 4.36 3.79 3g43A1 GLN 8 HB2 -0.16 0.03 0.19 -0.04 2.15 2.17 3g43A1 GLN 8 HB3 -0.53 0.08 0.01 -0.04 2.02 1.54 3g43A1 GLN 8 HG2 -0.22 0.07 0.08 -0.04 2.40 2.29 3g43A1 GLN 8 HG3 -0.12 -0.09 0.14 -0.04 2.39 2.28 3g43A1 GLN 8 HE21 -0.01 0.15 0.03 -0.04 6.97 7.10 3g43A1 GLN 8 HE22 -0.08 -0.01 0.04 -0.04 7.69 7.60 3g43A1 ILE 9 H -0.05 0.43 -0.29 -0.55 8.25 7.79 3g43A1 ILE 9 HA 0.17 0.04 0.35 -0.75 4.18 3.99 3g43A1 ILE 9 HB 0.06 0.12 -0.02 -0.04 1.89 2.01 3g43A1 ILE 9 HG12 0.13 -0.01 -0.05 -0.04 1.49 1.52 3g43A1 ILE 9 HG13 0.03 0.03 -0.12 -0.04 1.21 1.11 3g43A1 ILE 9 HG23 0.25 -0.01 -0.11 -0.04 0.93 1.03 3g43A1 ILE 9 HD13 0.06 0.00 -0.09 -0.04 0.88 0.81 3g43A1 ALA 10 H -0.00 0.31 -0.42 -0.55 8.40 7.74 3g43A1 ALA 10 HA 0.04 0.04 0.46 -0.75 4.34 4.12 3g43A1 ALA 10 HB3 0.00 0.06 0.13 -0.04 1.41 1.57 3g43A1 GLU 11 H -0.05 0.43 -0.07 -0.55 8.60 8.36 3g43A1 GLU 11 HA 0.06 0.04 0.44 -0.75 4.29 4.07 3g43A1 GLU 11 HB2 -0.22 0.13 0.20 -0.04 2.09 2.16 3g43A1 GLU 11 HB3 0.02 -0.01 0.03 -0.04 1.99 1.99 3g43A1 GLU 11 HG2 -0.01 -0.01 0.01 -0.04 2.34 2.29 3g43A1 GLU 11 HG3 -0.07 0.16 0.03 -0.04 2.34 2.43 3g43A1 PHE 12 H 0.04 0.69 -0.03 -0.55 8.34 8.49 3g43A1 PHE 12 HA 0.32 0.03 0.39 -0.75 4.62 4.61 3g43A1 PHE 12 HB2 0.26 0.06 0.11 -0.04 3.15 3.54 3g43A1 PHE 12 HB3 0.39 -0.06 -0.04 -0.04 3.06 3.30 3g43A1 PHE 12 HD2 0.09 -0.06 -0.09 -0.04 7.28 7.18 3g43A1 PHE 12 HE2 -0.01 0.02 -0.11 -0.04 7.38 7.24 3g43A1 PHE 12 HZ -0.03 0.12 -0.07 -0.04 7.32 7.30 3g43A1 LYS 13 H 0.33 0.56 -0.28 -0.55 8.42 8.48 3g43A1 LYS 13 HA 0.03 -0.04 0.41 -0.75 4.32 3.96 3g43A1 LYS 13 HB2 -0.18 0.05 0.13 -0.04 1.87 1.82 3g43A1 LYS 13 HB3 -0.01 0.14 0.15 -0.04 1.79 2.03 3g43A1 LYS 13 HG2 -0.25 -0.01 -0.01 -0.04 1.46 1.15 3g43A1 LYS 13 HG3 -0.16 0.01 -0.16 -0.04 1.46 1.11 3g43A1 LYS 13 HD2 -0.99 -0.06 0.10 -0.04 1.69 0.70 3g43A1 LYS 13 HD3 -1.35 -0.01 0.02 -0.04 1.68 0.29 3g43A1 LYS 13 HE2 -0.17 0.01 0.00 -0.04 2.99 2.79 3g43A1 LYS 13 HE3 -0.44 -0.05 0.00 -0.04 2.99 2.46 3g43A1 GLU 14 H 0.14 0.46 -0.31 -0.55 8.60 8.35 3g43A1 GLU 14 HA 0.06 0.03 0.48 -0.75 4.29 4.12 3g43A1 GLU 14 HB2 0.06 0.02 0.12 -0.04 2.09 2.24 3g43A1 GLU 14 HB3 0.10 0.14 0.18 -0.04 1.99 2.37 3g43A1 GLU 14 HG2 0.08 -0.00 -0.18 -0.04 2.34 2.19 3g43A1 GLU 14 HG3 0.05 -0.03 0.03 -0.04 2.34 2.35 3g43A1 ALA 15 H 0.25 0.58 -0.06 -0.55 8.40 8.63 3g43A1 ALA 15 HA 0.21 0.04 0.42 -0.75 4.34 4.25 3g43A1 ALA 15 HB3 0.36 0.03 0.09 -0.04 1.41 1.84 3g43A1 PHE 16 H 0.18 0.75 -0.11 -0.55 8.34 8.60 3g43A1 PHE 16 HA -0.68 -0.02 0.35 -0.75 4.62 3.52 3g43A1 PHE 16 HB2 -0.68 -0.00 0.04 -0.04 3.15 2.47 3g43A1 PHE 16 HB3 -0.03 0.13 0.11 -0.04 3.06 3.23 3g43A1 PHE 16 HD2 -0.31 0.09 -0.28 -0.04 7.28 6.74 3g43A1 PHE 16 HE2 0.02 -0.02 -0.42 -0.04 7.38 6.92 3g43A1 PHE 16 HZ 0.04 0.16 -0.35 -0.04 7.32 7.14 3g43A1 SER 17 H 0.14 0.46 -0.37 -0.55 8.46 8.15 3g43A1 SER 17 HA 0.07 -0.06 0.37 -0.75 4.49 4.12 3g43A1 SER 17 HB2 0.06 0.02 0.14 -0.04 3.95 4.13 3g43A1 SER 17 HB3 0.05 0.12 0.17 -0.04 3.93 4.23 3g43A1 LEU 18 H 0.07 0.37 -0.49 -0.55 8.37 7.77 3g43A1 LEU 18 HA -0.02 0.05 0.40 -0.75 4.35 4.02 3g43A1 LEU 18 HB2 0.07 0.03 0.10 -0.04 1.64 1.80 3g43A1 LEU 18 HB3 0.22 0.15 0.16 -0.04 1.64 2.13 3g43A1 LEU 18 HG -0.25 -0.04 -0.26 -0.04 1.64 1.06 3g43A1 LEU 18 HD13 -0.05 -0.01 -0.00 -0.04 0.93 0.83 3g43A1 LEU 18 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.80 3g43A1 PHE 19 H 0.30 0.36 -0.08 -0.55 8.34 8.36 3g43A1 PHE 19 HA -0.12 0.04 0.40 -0.75 4.62 4.19 3g43A1 PHE 19 HB2 -0.37 0.07 0.06 -0.04 3.15 2.87 3g43A1 PHE 19 HB3 -0.20 -0.13 -0.04 -0.04 3.06 2.65 3g43A1 PHE 19 HD2 -0.07 0.10 0.05 -0.04 7.28 7.31 3g43A1 PHE 19 HE2 0.02 0.01 -0.03 -0.04 7.38 7.35 3g43A1 PHE 19 HZ 0.04 0.02 -0.06 -0.04 7.32 7.28 3g43A1 ASP 20 H -0.25 0.55 -0.40 -0.55 8.40 7.75 3g43A1 ASP 20 HA -0.17 -0.03 0.54 -0.75 4.63 4.21 3g43A1 ASP 20 HB2 -0.67 0.01 -0.10 -0.04 2.71 1.92 3g43A1 ASP 20 HB3 -0.18 0.17 0.13 -0.04 2.70 2.78 3g43A1 LYS 21 H -0.08 0.37 0.10 -0.55 8.42 8.25 3g43A1 LYS 21 HA -0.06 0.23 0.33 -0.75 4.32 4.06 3g43A1 LYS 21 HB2 -0.05 -0.20 0.22 -0.04 1.87 1.81 3g43A1 LYS 21 HB3 -0.05 0.02 0.03 -0.04 1.79 1.76 3g43A1 LYS 21 HG2 -0.09 0.22 0.16 -0.04 1.46 1.71 3g43A1 LYS 21 HG3 -0.06 -0.12 0.15 -0.04 1.46 1.39 3g43A1 LYS 21 HD2 -0.08 0.11 0.07 -0.04 1.69 1.74 3g43A1 LYS 21 HD3 -0.10 -0.02 0.07 -0.04 1.68 1.59 3g43A1 LYS 21 HE2 -0.05 -0.07 0.03 -0.04 2.99 2.86 3g43A1 LYS 21 HE3 -0.05 -0.01 0.01 -0.04 2.99 2.90 3g43A1 ASP 22 H -0.03 0.01 0.01 -0.55 8.40 7.84 3g43A1 ASP 22 HA -0.02 0.20 0.58 -0.75 4.63 4.64 3g43A1 ASP 22 HB2 -0.01 0.06 0.14 -0.04 2.71 2.86 3g43A1 ASP 22 HB3 -0.01 -0.02 0.10 -0.04 2.70 2.73 3g43A1 GLY 23 H -0.02 0.24 -0.67 -0.55 8.43 7.43 3g43A1 GLY 23 HA2 0.01 0.08 0.30 -0.51 4.01 3.89 3g43A1 GLY 23 HA3 0.01 0.13 0.38 -0.51 4.01 4.01 3g43A1 ASP 24 H 0.01 0.02 -0.21 -0.55 8.40 7.68 3g43A1 ASP 24 HA 0.03 0.26 0.61 -0.75 4.63 4.77 3g43A1 ASP 24 HB2 0.03 0.03 0.14 -0.04 2.71 2.86 3g43A1 ASP 24 HB3 0.01 0.07 -0.01 -0.04 2.70 2.73 3g43A1 GLY 25 H 0.10 0.09 -0.52 -0.55 8.43 7.56 3g43A1 GLY 25 HA2 0.24 0.02 0.25 -0.51 4.01 4.00 3g43A1 GLY 25 HA3 0.11 0.16 0.57 -0.51 4.01 4.34 3g43A1 THR 26 H 0.09 0.07 -0.25 -0.55 8.28 7.64 3g43A1 THR 26 HA 0.24 0.34 0.83 -0.75 4.39 5.05 3g43A1 THR 26 HB 0.07 -0.05 -0.19 -0.04 4.32 4.11 3g43A1 THR 26 HG23 0.09 0.04 -0.37 -0.04 1.22 0.94 3g43A1 ILE 27 H 0.06 0.68 0.25 -0.55 8.25 8.70 3g43A1 ILE 27 HA -0.09 0.12 0.91 -0.75 4.18 4.37 3g43A1 ILE 27 HB -0.03 -0.07 0.17 -0.04 1.89 1.91 3g43A1 ILE 27 HG12 -0.45 0.03 -0.33 -0.04 1.49 0.69 3g43A1 ILE 27 HG13 -0.68 0.01 -0.21 -0.04 1.21 0.29 3g43A1 ILE 27 HG23 0.00 0.04 -0.17 -0.04 0.93 0.77 3g43A1 ILE 27 HD13 -0.53 0.01 -0.09 -0.04 0.88 0.23 3g43A1 THR 28 H -0.01 0.12 0.15 -0.55 8.28 7.99 3g43A1 THR 28 HA 0.02 0.26 0.77 -0.75 4.39 4.68 3g43A1 THR 28 HB 0.01 -0.02 0.17 -0.04 4.32 4.44 3g43A1 THR 28 HG23 0.01 0.05 -0.05 -0.04 1.22 1.19 3g43A1 THR 29 H 0.01 0.26 0.19 -0.55 8.28 8.20 3g43A1 THR 29 HA 0.03 0.13 0.38 -0.75 4.39 4.17 3g43A1 THR 29 HB 0.01 -0.03 0.10 -0.04 4.32 4.37 3g43A1 THR 29 HG23 0.02 0.02 -0.09 -0.04 1.22 1.13 3g43A1 LYS 30 H 0.01 0.07 -0.13 -0.55 8.42 7.81 3g43A1 LYS 30 HA 0.00 0.12 0.38 -0.75 4.32 4.07 3g43A1 LYS 30 HB2 -0.00 0.03 0.11 -0.04 1.87 1.96 3g43A1 LYS 30 HB3 -0.01 -0.07 0.09 -0.04 1.79 1.76 3g43A1 LYS 30 HG2 -0.01 0.02 -0.15 -0.04 1.46 1.28 3g43A1 LYS 30 HG3 -0.01 0.03 0.03 -0.04 1.46 1.48 3g43A1 LYS 30 HD2 -0.00 -0.00 0.02 -0.04 1.69 1.66 3g43A1 LYS 30 HD3 -0.01 -0.00 -0.01 -0.04 1.68 1.61 3g43A1 LYS 30 HE2 -0.01 0.01 0.00 -0.04 2.99 2.95 3g43A1 LYS 30 HE3 -0.01 0.03 -0.00 -0.04 2.99 2.97 3g43A1 GLU 31 H -0.01 0.00 -0.16 -0.55 8.60 7.89 3g43A1 GLU 31 HA -0.04 0.05 0.47 -0.75 4.29 4.02 3g43A1 GLU 31 HB2 -0.02 -0.03 0.24 -0.04 2.09 2.24 3g43A1 GLU 31 HB3 -0.05 0.35 0.26 -0.04 1.99 2.51 3g43A1 GLU 31 HG2 -0.04 0.05 0.16 -0.04 2.34 2.47 3g43A1 GLU 31 HG3 -0.02 -0.09 0.15 -0.04 2.34 2.34 3g43A1 LEU 32 H 0.03 0.49 -0.18 -0.55 8.37 8.17 3g43A1 LEU 32 HA 0.21 0.03 0.36 -0.75 4.35 4.19 3g43A1 LEU 32 HB2 0.09 0.01 0.02 -0.04 1.64 1.71 3g43A1 LEU 32 HB3 0.06 0.09 0.12 -0.04 1.64 1.87 3g43A1 LEU 32 HG 0.13 0.01 -0.19 -0.04 1.64 1.55 3g43A1 LEU 32 HD13 0.29 -0.01 -0.01 -0.04 0.93 1.17 3g43A1 LEU 32 HD23 0.06 -0.01 -0.05 -0.04 0.89 0.85 3g43A1 GLY 33 H 0.02 0.50 -0.14 -0.55 8.43 8.26 3g43A1 GLY 33 HA2 0.02 0.03 0.40 -0.51 4.01 3.95 3g43A1 GLY 33 HA3 0.01 0.01 0.30 -0.51 4.01 3.82 3g43A1 THR 34 H -0.03 0.54 -0.03 -0.55 8.28 8.21 3g43A1 THR 34 HA -0.04 0.01 0.41 -0.75 4.39 4.02 3g43A1 THR 34 HB -0.06 -0.00 0.27 -0.04 4.32 4.49 3g43A1 THR 34 HG23 -0.05 -0.01 -0.06 -0.04 1.22 1.06 3g43A1 VAL 35 H -0.14 0.50 0.12 -0.55 8.24 8.18 3g43A1 VAL 35 HA -0.20 -0.01 0.35 -0.75 4.13 3.52 3g43A1 VAL 35 HB -0.61 0.03 0.10 -0.04 2.12 1.61 3g43A1 VAL 35 HG13 -0.81 -0.02 -0.21 -0.04 0.97 -0.11 3g43A1 VAL 35 HG23 -0.23 0.02 0.15 -0.04 0.95 0.84 3g43A1 MET 36 H -0.13 0.48 -0.33 -0.55 8.47 7.95 3g43A1 MET 36 HA -0.04 -0.06 0.33 -0.75 4.52 3.99 3g43A1 MET 36 HB2 0.06 0.46 0.23 -0.04 2.15 2.86 3g43A1 MET 36 HB3 0.01 0.11 0.09 -0.04 2.03 2.20 3g43A1 MET 36 HG2 0.07 -0.09 -0.07 -0.04 2.63 2.49 3g43A1 MET 36 HG3 0.06 -0.06 -0.05 -0.04 2.56 2.46 3g43A1 MET 36 HE3 0.25 -0.01 -0.01 -0.04 2.10 2.30 3g43A1 ARG 37 H -0.05 0.53 -0.12 -0.55 8.46 8.28 3g43A1 ARG 37 HA -0.01 0.54 0.68 -0.75 4.34 4.79 3g43A1 ARG 37 HB2 -0.03 0.07 0.24 -0.04 1.90 2.14 3g43A1 ARG 37 HB3 -0.02 -0.13 0.05 -0.04 1.80 1.66 3g43A1 ARG 37 HG2 -0.01 0.04 0.17 -0.04 1.67 1.83 3g43A1 ARG 37 HG3 -0.01 0.21 0.16 -0.04 1.67 1.99 3g43A1 ARG 37 HD2 -0.01 -0.05 0.01 -0.04 3.22 3.13 3g43A1 ARG 37 HD3 -0.00 -0.07 0.00 -0.04 3.22 3.11 3g43A1 SER 38 H -0.07 0.54 0.04 -0.55 8.46 8.43 3g43A1 SER 38 HA -0.04 -0.02 0.42 -0.75 4.49 4.10 3g43A1 SER 38 HB2 -0.06 -0.07 0.11 -0.04 3.95 3.90 3g43A1 SER 38 HB3 -0.07 -0.05 0.09 -0.04 3.93 3.86 3g43A1 LEU 39 H -0.06 0.32 -0.74 -0.55 8.37 7.35 3g43A1 LEU 39 HA -0.03 0.11 0.75 -0.75 4.35 4.44 3g43A1 LEU 39 HB2 -0.02 0.10 0.10 -0.04 1.64 1.78 3g43A1 LEU 39 HB3 0.00 -0.09 0.17 -0.04 1.64 1.69 3g43A1 LEU 39 HG -0.16 0.34 -0.05 -0.04 1.64 1.74 3g43A1 LEU 39 HD13 -0.11 -0.04 -0.08 -0.04 0.93 0.66 3g43A1 LEU 39 HD23 -0.05 -0.01 -0.10 -0.04 0.89 0.68 3g43A1 GLY 40 H -0.02 0.58 -0.33 -0.55 8.43 8.12 3g43A1 GLY 40 HA2 -0.00 -0.02 0.33 -0.51 4.01 3.80 3g43A1 GLY 40 HA3 0.00 0.05 0.56 -0.51 4.01 4.11 3g43A1 GLN 41 H 0.00 0.37 -0.22 -0.55 8.47 8.08 3g43A1 GLN 41 HA 0.02 0.07 0.80 -0.75 4.36 4.50 3g43A1 GLN 41 HB2 0.04 0.20 0.08 -0.04 2.15 2.43 3g43A1 GLN 41 HB3 0.04 -0.12 -0.06 -0.04 2.02 1.84 3g43A1 GLN 41 HG2 0.03 -0.04 -0.03 -0.04 2.40 2.32 3g43A1 GLN 41 HG3 0.04 0.09 -0.10 -0.04 2.39 2.37 3g43A1 GLN 41 HE21 0.06 -0.03 -0.02 -0.04 6.97 6.94 3g43A1 GLN 41 HE22 0.04 0.01 -0.03 -0.04 7.69 7.67 3g43A1 ASN 42 H 0.01 0.10 0.01 -0.55 8.53 8.10 3g43A1 ASN 42 HA 0.01 0.25 0.85 -0.75 4.76 5.11 3g43A1 ASN 42 HB2 0.01 -0.06 0.15 -0.04 2.88 2.93 3g43A1 ASN 42 HB3 0.00 -0.02 0.06 -0.04 2.79 2.79 3g43A1 ASN 42 HD21 0.00 0.06 -0.12 -0.04 7.03 6.92 3g43A1 ASN 42 HD22 0.00 -0.06 -0.04 -0.04 7.74 7.60 3g43A1 PRO 43 HA 0.02 0.02 0.52 -0.51 4.44 4.48 3g43A1 PRO 43 HB2 0.03 -0.03 -0.08 -0.04 2.28 2.16 3g43A1 PRO 43 HB3 0.03 0.04 0.01 -0.04 2.02 2.05 3g43A1 PRO 43 HG2 0.03 0.01 -0.01 -0.04 2.03 2.02 3g43A1 PRO 43 HG3 0.05 0.07 -0.05 -0.04 2.03 2.05 3g43A1 PRO 43 HD2 0.02 0.26 -0.08 -0.04 3.68 3.84 3g43A1 PRO 43 HD3 0.03 0.09 -0.23 -0.04 3.65 3.49 3g43A1 THR 44 H 0.01 0.05 0.17 -0.55 8.28 7.96 3g43A1 THR 44 HA 0.01 0.26 0.53 -0.75 4.39 4.44 3g43A1 THR 44 HB 0.01 -0.07 0.21 -0.04 4.32 4.42 3g43A1 THR 44 HG23 0.01 0.06 0.08 -0.04 1.22 1.33 3g43A1 GLU 45 H 0.01 0.21 0.18 -0.55 8.60 8.45 3g43A1 GLU 45 HA 0.01 0.14 0.43 -0.75 4.29 4.12 3g43A1 GLU 45 HB2 0.00 0.07 0.16 -0.04 2.09 2.29 3g43A1 GLU 45 HB3 0.01 -0.04 0.15 -0.04 1.99 2.07 3g43A1 GLU 45 HG2 0.01 -0.00 -0.10 -0.04 2.34 2.21 3g43A1 GLU 45 HG3 0.01 0.01 0.05 -0.04 2.34 2.37 3g43A1 ALA 46 H 0.01 0.11 -0.03 -0.55 8.40 7.94 3g43A1 ALA 46 HA 0.01 0.13 0.42 -0.75 4.34 4.14 3g43A1 ALA 46 HB3 0.00 0.03 0.05 -0.04 1.41 1.46 3g43A1 GLU 47 H 0.01 0.01 -0.39 -0.55 8.60 7.68 3g43A1 GLU 47 HA 0.01 0.13 0.48 -0.75 4.29 4.15 3g43A1 GLU 47 HB2 0.01 -0.08 0.12 -0.04 2.09 2.11 3g43A1 GLU 47 HB3 0.01 0.09 -0.01 -0.04 1.99 2.05 3g43A1 GLU 47 HG2 0.01 0.09 0.02 -0.04 2.34 2.41 3g43A1 GLU 47 HG3 0.01 -0.08 0.01 -0.04 2.34 2.24 3g43A1 LEU 48 H 0.01 0.60 -0.19 -0.55 8.37 8.25 3g43A1 LEU 48 HA 0.03 0.06 0.38 -0.75 4.35 4.07 3g43A1 LEU 48 HB2 0.02 0.27 0.09 -0.04 1.64 1.98 3g43A1 LEU 48 HB3 0.02 0.00 0.02 -0.04 1.64 1.63 3g43A1 LEU 48 HG 0.03 -0.06 0.00 -0.04 1.64 1.57 3g43A1 LEU 48 HD13 0.05 0.01 -0.13 -0.04 0.93 0.81 3g43A1 LEU 48 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84 3g43A1 GLN 49 H 0.01 0.46 -0.25 -0.55 8.47 8.15 3g43A1 GLN 49 HA 0.01 -0.01 0.40 -0.75 4.36 4.01 3g43A1 GLN 49 HB2 0.01 0.04 0.12 -0.04 2.15 2.27 3g43A1 GLN 49 HB3 0.01 0.10 0.16 -0.04 2.02 2.24 3g43A1 GLN 49 HG2 0.01 -0.01 -0.02 -0.04 2.40 2.34 3g43A1 GLN 49 HG3 0.01 0.01 -0.20 -0.04 2.39 2.17 3g43A1 GLN 49 HE21 0.01 -0.01 0.02 -0.04 6.97 6.95 3g43A1 GLN 49 HE22 0.01 0.01 0.01 -0.04 7.69 7.67 3g43A1 ASP 50 H 0.01 0.41 -0.25 -0.55 8.40 8.02 3g43A1 ASP 50 HA 0.00 0.03 0.45 -0.75 4.63 4.36 3g43A1 ASP 50 HB2 0.00 0.08 0.14 -0.04 2.71 2.89 3g43A1 ASP 50 HB3 -0.00 -0.01 0.01 -0.04 2.70 2.65 3g43A1 MET 51 H 0.01 0.41 -0.30 -0.55 8.47 8.04 3g43A1 MET 51 HA -0.00 0.05 0.42 -0.75 4.52 4.24 3g43A1 MET 51 HB2 0.02 0.13 0.15 -0.04 2.15 2.40 3g43A1 MET 51 HB3 0.01 -0.04 -0.02 -0.04 2.03 1.94 3g43A1 MET 51 HG2 0.00 -0.02 -0.00 -0.04 2.63 2.57 3g43A1 MET 51 HG3 0.01 0.19 0.06 -0.04 2.56 2.78 3g43A1 MET 51 HE3 0.02 0.00 -0.04 -0.04 2.10 2.04 3g43A1 ILE 52 H 0.02 0.45 -0.14 -0.55 8.25 8.02 3g43A1 ILE 52 HA 0.02 -0.00 0.31 -0.75 4.18 3.76 3g43A1 ILE 52 HB 0.02 0.10 0.15 -0.04 1.89 2.12 3g43A1 ILE 52 HG12 0.03 0.24 0.07 -0.04 1.49 1.78 3g43A1 ILE 52 HG13 0.02 -0.10 0.01 -0.04 1.21 1.10 3g43A1 ILE 52 HG23 0.02 -0.01 -0.21 -0.04 0.93 0.69 3g43A1 ILE 52 HD13 0.03 -0.01 -0.13 -0.04 0.88 0.73 3g43A1 ASN 53 H 0.01 0.53 -0.08 -0.55 8.53 8.44 3g43A1 ASN 53 HA 0.01 -0.01 0.35 -0.75 4.76 4.35 3g43A1 ASN 53 HB2 0.00 0.07 0.12 -0.04 2.88 3.03 3g43A1 ASN 53 HB3 0.00 -0.01 -0.01 -0.04 2.79 2.73 3g43A1 ASN 53 HD21 0.00 -0.08 -0.03 -0.04 7.03 6.88 3g43A1 ASN 53 HD22 0.00 -0.03 -0.05 -0.04 7.74 7.63 3g43A1 GLU 54 H -0.00 0.48 -0.32 -0.55 8.60 8.21 3g43A1 GLU 54 HA -0.01 0.02 0.38 -0.75 4.29 3.92 3g43A1 GLU 54 HB2 -0.01 0.02 0.11 -0.04 2.09 2.17 3g43A1 GLU 54 HB3 -0.02 0.09 0.13 -0.04 1.99 2.15 3g43A1 GLU 54 HG2 -0.04 -0.00 -0.18 -0.04 2.34 2.08 3g43A1 GLU 54 HG3 -0.03 -0.05 0.02 -0.04 2.34 2.25 3g43A1 VAL 55 H -0.00 0.41 -0.22 -0.55 8.24 7.88 3g43A1 VAL 55 HA -0.03 0.16 0.78 -0.75 4.13 4.29 3g43A1 VAL 55 HB 0.02 0.03 0.03 -0.04 2.12 2.16 3g43A1 VAL 55 HG13 0.02 -0.04 -0.10 -0.04 0.97 0.81 3g43A1 VAL 55 HG23 -0.05 0.02 -0.04 -0.04 0.95 0.85 3g43A1 ASP 56 H 0.01 0.60 -0.15 -0.55 8.40 8.32 3g43A1 ASP 56 HA 0.02 -0.05 0.43 -0.75 4.63 4.28 3g43A1 ASP 56 HB2 0.02 0.15 -0.05 -0.04 2.71 2.79 3g43A1 ASP 56 HB3 0.01 0.12 0.16 -0.04 2.70 2.95 3g43A1 ALA 57 H 0.00 0.38 0.32 -0.55 8.40 8.56 3g43A1 ALA 57 HA -0.01 0.17 0.33 -0.75 4.34 4.08 3g43A1 ALA 57 HB3 -0.01 -0.00 0.12 -0.04 1.41 1.47 3g43A1 ASP 58 H 0.01 0.03 -0.00 -0.55 8.40 7.89 3g43A1 ASP 58 HA 0.00 0.22 0.61 -0.75 4.63 4.71 3g43A1 ASP 58 HB2 0.01 0.06 0.14 -0.04 2.71 2.88 3g43A1 ASP 58 HB3 0.01 0.01 0.09 -0.04 2.70 2.76 3g43A1 GLY 59 H 0.01 0.22 -0.75 -0.55 8.43 7.36 3g43A1 GLY 59 HA2 0.01 0.07 0.27 -0.51 4.01 3.85 3g43A1 GLY 59 HA3 0.01 0.12 0.31 -0.51 4.01 3.93 3g43A1 ASN 60 H 0.02 0.01 -0.35 -0.55 8.53 7.66 3g43A1 ASN 60 HA 0.01 0.22 0.56 -0.75 4.76 4.80 3g43A1 ASN 60 HB2 0.02 0.04 0.11 -0.04 2.88 3.00 3g43A1 ASN 60 HB3 0.02 0.04 -0.01 -0.04 2.79 2.80 3g43A1 ASN 60 HD21 0.04 -0.02 -0.12 -0.04 7.03 6.89 3g43A1 ASN 60 HD22 0.03 0.05 -0.04 -0.04 7.74 7.74 3g43A1 GLY 61 H 0.02 0.03 -0.54 -0.55 8.43 7.39 3g43A1 GLY 61 HA2 0.02 0.03 0.22 -0.51 4.01 3.77 3g43A1 GLY 61 HA3 0.02 0.18 0.56 -0.51 4.01 4.26 3g43A1 THR 62 H 0.03 0.11 -0.30 -0.55 8.28 7.58 3g43A1 THR 62 HA 0.04 0.24 0.86 -0.75 4.39 4.77 3g43A1 THR 62 HB 0.05 -0.05 -0.17 -0.04 4.32 4.11 3g43A1 THR 62 HG23 0.03 -0.01 -0.26 -0.04 1.22 0.93 3g43A1 ILE 63 H 0.07 0.54 0.23 -0.55 8.25 8.54 3g43A1 ILE 63 HA 0.11 0.13 0.90 -0.75 4.18 4.56 3g43A1 ILE 63 HB 0.11 -0.03 0.13 -0.04 1.89 2.06 3g43A1 ILE 63 HG12 0.07 0.04 -0.22 -0.04 1.49 1.34 3g43A1 ILE 63 HG13 0.06 -0.04 -0.14 -0.04 1.21 1.05 3g43A1 ILE 63 HG23 0.29 0.02 -0.18 -0.04 0.93 1.02 3g43A1 ILE 63 HD13 0.07 0.02 -0.11 -0.04 0.88 0.83 3g43A1 ASP 64 H 0.14 0.10 0.21 -0.55 8.40 8.30 3g43A1 ASP 64 HA 0.36 0.39 0.93 -0.75 4.63 5.56 3g43A1 ASP 64 HB2 0.07 0.05 0.21 -0.04 2.71 3.01 3g43A1 ASP 64 HB3 0.11 0.07 0.05 -0.04 2.70 2.88 3g43A1 PHE 65 H -0.21 0.28 0.16 -0.55 8.34 8.02 3g43A1 PHE 65 HA -0.83 0.06 0.35 -0.75 4.62 3.45 3g43A1 PHE 65 HB2 -1.03 0.06 0.12 -0.04 3.15 2.25 3g43A1 PHE 65 HB3 -0.34 0.05 0.12 -0.04 3.06 2.85 3g43A1 PHE 65 HD2 -0.35 0.01 -0.04 -0.04 7.28 6.86 3g43A1 PHE 65 HE2 0.10 0.02 -0.24 -0.04 7.38 7.21 3g43A1 PHE 65 HZ 0.11 0.09 -0.01 -0.04 7.32 7.46 3g43A1 PRO 66 HA -0.25 0.10 0.44 -0.51 4.44 4.22 3g43A1 PRO 66 HB2 -0.03 -0.03 0.06 -0.04 2.28 2.24 3g43A1 PRO 66 HB3 -0.05 0.09 0.06 -0.04 2.02 2.08 3g43A1 PRO 66 HG2 0.01 0.09 0.06 -0.04 2.03 2.15 3g43A1 PRO 66 HG3 0.01 0.08 0.05 -0.04 2.03 2.14 3g43A1 PRO 66 HD2 0.00 0.02 0.00 -0.04 3.68 3.67 3g43A1 PRO 66 HD3 0.06 0.12 0.15 -0.04 3.65 3.93 3g43A1 GLU 67 H -0.02 0.08 -0.17 -0.55 8.60 7.95 3g43A1 GLU 67 HA -0.05 0.07 0.50 -0.75 4.29 4.05 3g43A1 GLU 67 HB2 0.07 -0.09 0.23 -0.04 2.09 2.25 3g43A1 GLU 67 HB3 0.02 0.32 0.16 -0.04 1.99 2.45 3g43A1 GLU 67 HG2 -0.00 0.01 0.24 -0.04 2.34 2.54 3g43A1 GLU 67 HG3 0.00 -0.03 0.12 -0.04 2.34 2.39 3g43A1 PHE 68 H 0.12 0.53 -0.14 -0.55 8.34 8.29 3g43A1 PHE 68 HA -0.07 0.03 0.37 -0.75 4.62 4.20 3g43A1 PHE 68 HB2 0.29 -0.00 -0.04 -0.04 3.15 3.35 3g43A1 PHE 68 HB3 -0.08 0.05 0.15 -0.04 3.06 3.13 3g43A1 PHE 68 HD2 0.01 -0.01 -0.11 -0.04 7.28 7.12 3g43A1 PHE 68 HE2 -0.13 0.02 -0.04 -0.04 7.38 7.19 3g43A1 PHE 68 HZ -0.15 0.02 -0.10 -0.04 7.32 7.04 3g43A1 LEU 69 H -0.35 0.87 0.04 -0.55 8.37 8.39 3g43A1 LEU 69 HA -0.41 -0.01 0.33 -0.75 4.35 3.51 3g43A1 LEU 69 HB2 -0.98 -0.01 0.07 -0.04 1.64 0.68 3g43A1 LEU 69 HB3 -0.44 0.06 0.12 -0.04 1.64 1.34 3g43A1 LEU 69 HG -0.12 0.01 -0.18 -0.04 1.64 1.31 3g43A1 LEU 69 HD13 0.16 -0.01 -0.02 -0.04 0.93 1.01 3g43A1 LEU 69 HD23 -0.15 -0.01 -0.05 -0.04 0.89 0.64 3g43A1 THR 70 H -0.20 0.63 -0.17 -0.55 8.28 7.99 3g43A1 THR 70 HA -0.12 -0.01 0.41 -0.75 4.39 3.91 3g43A1 THR 70 HB -0.11 0.11 0.23 -0.04 4.32 4.51 3g43A1 THR 70 HG23 -0.07 -0.01 -0.09 -0.04 1.22 1.00 3g43A1 MET 71 H -0.21 0.57 -0.06 -0.55 8.47 8.21 3g43A1 MET 71 HA -0.15 -0.01 0.49 -0.75 4.52 4.10 3g43A1 MET 71 HB2 -0.14 0.04 0.16 -0.04 2.15 2.17 3g43A1 MET 71 HB3 -0.29 0.10 0.19 -0.04 2.03 2.00 3g43A1 MET 71 HG2 -0.14 -0.07 0.03 -0.04 2.63 2.42 3g43A1 MET 71 HG3 -0.13 -0.00 -0.04 -0.04 2.56 2.35 3g43A1 MET 71 HE3 -0.25 -0.01 -0.04 -0.04 2.10 1.75 3g43A1 MET 72 H -0.54 0.63 -0.05 -0.55 8.47 7.96 3g43A1 MET 72 HA -0.47 0.04 0.31 -0.75 4.52 3.66 3g43A1 MET 72 HB2 -0.94 0.04 0.09 -0.04 2.15 1.29 3g43A1 MET 72 HB3 -1.64 -0.05 -0.06 -0.04 2.03 0.24 3g43A1 MET 72 HG2 -1.43 0.08 0.01 -0.04 2.63 1.24 3g43A1 MET 72 HG3 -1.57 -0.10 -0.07 -0.04 2.56 0.77 3g43A1 MET 72 HE3 -0.40 0.00 -0.07 -0.04 2.10 1.60 3g43A1 ALA 73 H -0.22 0.42 -0.47 -0.55 8.40 7.58 3g43A1 ALA 73 HA 0.03 0.02 0.38 -0.75 4.34 4.01 3g43A1 ALA 73 HB3 -0.04 0.00 0.06 -0.04 1.41 1.39 3g43A1 ARG 74 H -0.10 0.51 0.00 -0.55 8.46 8.32 3g43A1 ARG 74 HA -0.04 -0.00 0.45 -0.75 4.34 3.99 3g43A1 ARG 74 HB2 -0.06 0.02 0.15 -0.04 1.90 1.96 3g43A1 ARG 74 HB3 -0.08 0.03 0.21 -0.04 1.80 1.92 3g43A1 ARG 74 HG2 -0.04 -0.02 -0.19 -0.04 1.67 1.37 3g43A1 ARG 74 HG3 -0.04 -0.05 0.05 -0.04 1.67 1.59 3g43A1 ARG 74 HD2 -0.04 -0.01 0.01 -0.04 3.22 3.14 3g43A1 ARG 74 HD3 -0.05 0.03 0.00 -0.04 3.22 3.16 3g43A1 LYS 75 H -0.11 0.68 -0.00 -0.55 8.42 8.44 3g43A1 LYS 75 HA -0.05 -0.02 0.44 -0.75 4.32 3.94 3g43A1 LYS 75 HB2 -0.09 -0.05 0.12 -0.04 1.87 1.81 3g43A1 LYS 75 HB3 -0.12 0.07 0.14 -0.04 1.79 1.83 3g43A1 LYS 75 HG2 -0.05 0.01 0.08 -0.04 1.46 1.46 3g43A1 LYS 75 HG3 -0.05 -0.03 0.04 -0.04 1.46 1.38 3g43A1 LYS 75 HD2 -0.07 -0.02 0.00 -0.04 1.69 1.56 3g43A1 LYS 75 HD3 -0.09 -0.00 0.00 -0.04 1.68 1.55 3g43A1 LYS 75 HE2 -0.04 0.01 -0.00 -0.04 2.99 2.92 3g43A1 LYS 75 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.89 3g43A1 MET 76 H -0.03 0.51 -0.21 -0.55 8.47 8.20 3g43A1 MET 76 HA 0.00 0.00 0.46 -0.75 4.52 4.24 3g43A1 MET 76 HB2 0.02 0.22 -0.13 -0.04 2.15 2.23 3g43A1 MET 76 HB3 0.02 0.21 -0.09 -0.04 2.03 2.14 3g43A1 MET 76 HG2 0.04 -0.03 0.14 -0.04 2.63 2.74 3g43A1 MET 76 HG3 0.06 -0.07 0.14 -0.04 2.56 2.64 3g43A1 MET 76 HE3 0.23 -0.02 0.02 -0.04 2.10 2.29 3g43A1 LYS 77 H -0.02 0.16 0.24 -0.55 8.42 8.25 3g43A1 LYS 77 HA -0.00 0.16 0.59 -0.75 4.32 4.31 3g43A1 LYS 77 HB2 -0.01 0.07 0.14 -0.04 1.87 2.03 3g43A1 LYS 77 HB3 -0.01 -0.07 0.11 -0.04 1.79 1.79 3g43A1 LYS 77 HG2 0.00 0.05 -0.01 -0.04 1.46 1.46 3g43A1 LYS 77 HG3 0.00 0.11 -0.42 -0.04 1.46 1.11 3g43A1 LYS 77 HD2 -0.01 -0.04 -0.03 -0.04 1.69 1.58 3g43A1 LYS 77 HD3 -0.00 -0.08 0.01 -0.04 1.68 1.57 3g43A1 LYS 77 HE2 0.01 0.08 -0.02 -0.04 2.99 3.01 3g43A1 LYS 77 HE3 0.01 -0.02 -0.07 -0.04 2.99 2.88