============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 16 0.840 3.098 -1.017 -13.201 -99.200 -91.000 TYR 19 0.840 8.504 -1.804 -6.422 -99.200 -91.000 TYR 28 0.840 1.147 0.098 -5.560 -99.200 -91.000 PHE 30 1.000 -2.056 5.494 -4.592 -99.200 -91.000 PHE 57 1.000 6.823 0.196 3.797 -99.200 -91.000 PHE 65 1.000 0.488 6.722 -10.666 -99.200 -91.000 HIS 68 0.900 -2.416 3.548 -11.427 -99.200 -91.000 PHE 79 1.000 -6.703 11.284 -2.372 -99.200 -91.000 PHE 82 1.000 0.403 1.168 3.190 -99.200 -91.000 PHE 93 1.000 -5.184 -8.159 2.575 -99.200 -91.000 PHE 95 1.000 -4.248 3.599 7.881 -99.200 -91.000 PHE 103 1.000 6.389 3.389 14.318 -99.200 -91.000 PHE 109 1.000 -4.684 -1.256 7.697 -99.200 -91.000 PHE 113 1.000 -0.192 -7.496 4.128 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2djkA9 GLY 1 HA2 0.00 -0.02 0.13 -0.51 4.01 3.61 2djkA9 GLY 1 HA3 -0.00 -0.05 0.15 -0.51 4.01 3.60 2djkA9 PRO 2 HA 0.01 -0.01 0.37 -0.51 4.44 4.30 2djkA9 PRO 2 HB2 0.01 -0.00 0.19 -0.04 2.28 2.43 2djkA9 PRO 2 HB3 0.01 -0.01 0.09 -0.04 2.02 2.07 2djkA9 PRO 2 HG2 0.00 -0.00 0.09 -0.04 2.03 2.08 2djkA9 PRO 2 HG3 0.00 0.04 0.08 -0.04 2.03 2.12 2djkA9 PRO 2 HD2 0.00 0.04 0.13 -0.04 3.68 3.82 2djkA9 PRO 2 HD3 0.00 0.25 0.14 -0.04 3.65 4.00 2djkA9 LEU 3 H 0.01 0.17 0.30 -0.55 8.37 8.30 2djkA9 LEU 3 HA 0.01 0.04 0.48 -0.75 4.35 4.13 2djkA9 LEU 3 HB2 0.01 0.17 -0.26 -0.04 1.64 1.51 2djkA9 LEU 3 HB3 0.01 -0.06 0.18 -0.04 1.64 1.73 2djkA9 LEU 3 HG 0.01 0.20 0.17 -0.04 1.64 1.98 2djkA9 LEU 3 HD13 0.00 -0.02 -0.10 -0.04 0.93 0.77 2djkA9 LEU 3 HD23 0.01 -0.03 0.06 -0.04 0.89 0.89 2djkA9 GLY 4 H 0.02 0.06 0.05 -0.55 8.43 8.01 2djkA9 GLY 4 HA2 0.04 -0.01 0.40 -0.51 4.01 3.94 2djkA9 GLY 4 HA3 0.02 0.12 0.41 -0.51 4.01 4.05 2djkA9 SER 5 H 0.06 0.15 0.07 -0.55 8.46 8.19 2djkA9 SER 5 HA 0.04 0.25 0.93 -0.75 4.49 4.95 2djkA9 SER 5 HB2 0.05 0.09 -0.01 -0.04 3.95 4.04 2djkA9 SER 5 HB3 0.03 0.00 0.11 -0.04 3.93 4.04 2djkA9 PRO 6 HA 0.19 0.09 0.35 -0.51 4.44 4.56 2djkA9 PRO 6 HB2 0.08 0.10 -0.05 -0.04 2.28 2.36 2djkA9 PRO 6 HB3 0.06 0.02 0.04 -0.04 2.02 2.10 2djkA9 PRO 6 HG2 0.05 0.03 0.05 -0.04 2.03 2.11 2djkA9 PRO 6 HG3 0.04 0.06 0.06 -0.04 2.03 2.14 2djkA9 PRO 6 HD2 0.04 0.04 0.23 -0.04 3.68 3.95 2djkA9 PRO 6 HD3 0.04 0.21 0.19 -0.04 3.65 4.04 2djkA9 LEU 7 H 0.06 -0.02 -0.17 -0.55 8.37 7.69 2djkA9 LEU 7 HA 0.05 0.33 0.57 -0.75 4.35 4.54 2djkA9 LEU 7 HB2 0.03 -0.11 0.17 -0.04 1.64 1.69 2djkA9 LEU 7 HB3 0.01 0.02 0.09 -0.04 1.64 1.72 2djkA9 LEU 7 HG 0.02 0.21 -0.04 -0.04 1.64 1.80 2djkA9 LEU 7 HD13 0.03 -0.02 -0.01 -0.04 0.93 0.89 2djkA9 LEU 7 HD23 -0.00 -0.02 -0.01 -0.04 0.89 0.82 2djkA9 ILE 8 H 0.03 0.05 0.08 -0.55 8.25 7.87 2djkA9 ILE 8 HA 0.05 0.53 0.96 -0.75 4.18 4.96 2djkA9 ILE 8 HB 0.00 -0.11 0.03 -0.04 1.89 1.78 2djkA9 ILE 8 HG12 -0.05 -0.03 -0.01 -0.04 1.49 1.35 2djkA9 ILE 8 HG13 0.05 0.29 -0.49 -0.04 1.21 1.02 2djkA9 ILE 8 HG23 0.08 0.01 -0.02 -0.04 0.93 0.96 2djkA9 ILE 8 HD13 -0.10 -0.03 -0.10 -0.04 0.88 0.61 2djkA9 GLY 9 H 0.04 0.60 0.35 -0.55 8.43 8.87 2djkA9 GLY 9 HA2 0.04 0.02 0.36 -0.51 4.01 3.92 2djkA9 GLY 9 HA3 0.06 0.05 0.41 -0.51 4.01 4.02 2djkA9 GLU 10 H 0.05 0.15 0.14 -0.55 8.60 8.39 2djkA9 GLU 10 HA 0.03 0.10 0.84 -0.75 4.29 4.51 2djkA9 GLU 10 HB2 0.04 0.01 0.12 -0.04 2.09 2.23 2djkA9 GLU 10 HB3 0.04 0.07 0.05 -0.04 1.99 2.10 2djkA9 GLU 10 HG2 0.03 -0.01 -0.03 -0.04 2.34 2.28 2djkA9 GLU 10 HG3 0.03 -0.02 0.06 -0.04 2.34 2.37 2djkA9 ILE 11 H 0.02 0.49 0.26 -0.55 8.25 8.47 2djkA9 ILE 11 HA 0.17 0.04 0.50 -0.75 4.18 4.14 2djkA9 ILE 11 HB -0.02 -0.03 -0.07 -0.04 1.89 1.74 2djkA9 ILE 11 HG12 0.01 0.07 -0.12 -0.04 1.49 1.41 2djkA9 ILE 11 HG13 -0.06 -0.10 -0.11 -0.04 1.21 0.90 2djkA9 ILE 11 HG23 0.19 -0.04 -0.05 -0.04 0.93 1.00 2djkA9 ILE 11 HD13 -0.36 0.06 -0.06 -0.04 0.88 0.48 2djkA9 GLY 12 H 0.15 0.04 0.19 -0.55 8.43 8.26 2djkA9 GLY 12 HA2 0.23 0.26 0.88 -0.51 4.01 4.87 2djkA9 GLY 12 HA3 0.13 0.09 0.33 -0.51 4.01 4.05 2djkA9 PRO 13 HA 0.44 0.13 0.50 -0.51 4.44 5.01 2djkA9 PRO 13 HB2 0.16 0.08 0.12 -0.04 2.28 2.59 2djkA9 PRO 13 HB3 0.17 0.04 0.11 -0.04 2.02 2.30 2djkA9 PRO 13 HG2 0.08 0.08 -0.02 -0.04 2.03 2.13 2djkA9 PRO 13 HG3 0.05 0.07 0.06 -0.04 2.03 2.17 2djkA9 PRO 13 HD2 0.10 0.13 0.18 -0.04 3.68 4.05 2djkA9 PRO 13 HD3 0.16 0.15 0.19 -0.04 3.65 4.12 2djkA9 GLU 14 H 0.10 0.02 -0.52 -0.55 8.60 7.66 2djkA9 GLU 14 HA -0.15 0.21 0.71 -0.75 4.29 4.31 2djkA9 GLU 14 HB2 -0.05 0.05 0.16 -0.04 2.09 2.21 2djkA9 GLU 14 HB3 0.00 0.07 -0.12 -0.04 1.99 1.90 2djkA9 GLU 14 HG2 0.02 -0.11 -0.09 -0.04 2.34 2.12 2djkA9 GLU 14 HG3 -0.02 0.07 -0.04 -0.04 2.34 2.32 2djkA9 THR 15 H -0.00 0.11 -0.06 -0.55 8.28 7.78 2djkA9 THR 15 HA -0.22 0.33 0.92 -0.75 4.39 4.67 2djkA9 THR 15 HB -0.11 0.15 0.04 -0.04 4.32 4.35 2djkA9 THR 15 HG23 0.03 0.04 -0.13 -0.04 1.22 1.12 2djkA9 TYR 16 H 0.15 0.15 0.13 -0.55 8.29 8.16 2djkA9 TYR 16 HA 0.17 0.11 0.38 -0.75 4.56 4.47 2djkA9 TYR 16 HB2 0.24 0.07 0.01 -0.04 3.06 3.35 2djkA9 TYR 16 HB3 0.22 0.06 0.10 -0.04 2.98 3.32 2djkA9 TYR 16 HD2 0.11 0.10 -0.11 -0.04 7.15 7.21 2djkA9 TYR 16 HE2 0.09 0.11 -0.05 -0.04 6.85 6.96 2djkA9 SER 17 H -0.86 0.06 -0.48 -0.55 8.46 6.63 2djkA9 SER 17 HA -0.13 0.11 0.28 -0.75 4.49 3.99 2djkA9 SER 17 HB2 -0.34 0.03 -0.16 -0.04 3.95 3.44 2djkA9 SER 17 HB3 -0.18 0.07 -0.04 -0.04 3.93 3.74 2djkA9 ASP 18 H -0.33 0.41 -0.58 -0.55 8.40 7.35 2djkA9 ASP 18 HA -0.12 0.15 0.58 -0.75 4.63 4.49 2djkA9 ASP 18 HB2 -0.51 0.20 0.11 -0.04 2.71 2.47 2djkA9 ASP 18 HB3 -0.24 0.03 -0.05 -0.04 2.70 2.40 2djkA9 TYR 19 H -0.30 0.22 -0.05 -0.55 8.29 7.61 2djkA9 TYR 19 HA 0.01 0.15 0.50 -0.75 4.56 4.47 2djkA9 TYR 19 HB2 0.01 -0.01 0.08 -0.04 3.06 3.10 2djkA9 TYR 19 HB3 -0.04 0.00 0.11 -0.04 2.98 3.01 2djkA9 TYR 19 HD2 -0.02 -0.03 -0.11 -0.04 7.15 6.95 2djkA9 TYR 19 HE2 -0.01 -0.01 -0.15 -0.04 6.85 6.64 2djkA9 MET 20 H 0.08 0.23 -0.44 -0.55 8.47 7.79 2djkA9 MET 20 HA 0.13 0.13 0.74 -0.75 4.52 4.76 2djkA9 MET 20 HB2 0.23 0.08 -0.02 -0.04 2.15 2.40 2djkA9 MET 20 HB3 0.11 0.04 -0.05 -0.04 2.03 2.09 2djkA9 MET 20 HG2 0.14 -0.02 -0.06 -0.04 2.63 2.65 2djkA9 MET 20 HG3 0.11 0.03 0.06 -0.04 2.56 2.72 2djkA9 MET 20 HE3 0.22 0.01 -0.15 -0.04 2.10 2.15 2djkA9 SER 21 H 0.02 0.15 -0.28 -0.55 8.46 7.81 2djkA9 SER 21 HA 0.03 0.14 0.65 -0.75 4.49 4.55 2djkA9 SER 21 HB2 -0.01 0.07 0.15 -0.04 3.95 4.13 2djkA9 SER 21 HB3 -0.02 -0.01 0.09 -0.04 3.93 3.95 2djkA9 ALA 22 H 0.06 0.04 -0.47 -0.55 8.40 7.48 2djkA9 ALA 22 HA 0.04 0.05 0.46 -0.75 4.34 4.12 2djkA9 ALA 22 HB3 0.09 -0.00 0.03 -0.04 1.41 1.49 2djkA9 GLY 23 H 0.07 0.08 -0.18 -0.55 8.43 7.85 2djkA9 GLY 23 HA2 0.06 0.07 0.14 -0.51 4.01 3.77 2djkA9 GLY 23 HA3 0.05 0.21 0.83 -0.51 4.01 4.58 2djkA9 ILE 24 H 0.08 0.05 0.08 -0.55 8.25 7.92 2djkA9 ILE 24 HA 0.08 0.17 0.86 -0.75 4.18 4.55 2djkA9 ILE 24 HB 0.09 0.36 0.18 -0.04 1.89 2.48 2djkA9 ILE 24 HG12 0.07 -0.08 -0.32 -0.04 1.49 1.12 2djkA9 ILE 24 HG13 0.10 -0.07 -0.08 -0.04 1.21 1.11 2djkA9 ILE 24 HG23 0.06 -0.00 -0.02 -0.04 0.93 0.92 2djkA9 ILE 24 HD13 0.08 0.03 -0.28 -0.04 0.88 0.68 2djkA9 PRO 25 HA 0.13 -0.03 0.69 -0.51 4.44 4.72 2djkA9 PRO 25 HB2 0.26 -0.04 0.00 -0.04 2.28 2.46 2djkA9 PRO 25 HB3 0.39 0.02 0.04 -0.04 2.02 2.43 2djkA9 PRO 25 HG2 0.22 0.04 0.04 -0.04 2.03 2.29 2djkA9 PRO 25 HG3 0.26 -0.01 0.09 -0.04 2.03 2.32 2djkA9 PRO 25 HD2 0.12 0.51 0.31 -0.04 3.68 4.58 2djkA9 PRO 25 HD3 0.11 0.12 0.28 -0.04 3.65 4.12 2djkA9 LEU 26 H 0.04 0.71 0.44 -0.55 8.37 9.01 2djkA9 LEU 26 HA -0.14 0.08 0.97 -0.75 4.35 4.50 2djkA9 LEU 26 HB2 0.04 0.11 0.12 -0.04 1.64 1.87 2djkA9 LEU 26 HB3 -0.01 -0.13 0.18 -0.04 1.64 1.64 2djkA9 LEU 26 HG -0.27 0.05 0.08 -0.04 1.64 1.46 2djkA9 LEU 26 HD13 0.15 -0.03 -0.08 -0.04 0.93 0.94 2djkA9 LEU 26 HD23 -1.31 0.02 -0.22 -0.04 0.89 -0.67 2djkA9 ALA 27 H -0.28 0.59 0.17 -0.55 8.40 8.33 2djkA9 ALA 27 HA -0.32 0.14 0.89 -0.75 4.34 4.29 2djkA9 ALA 27 HB3 -0.41 -0.00 -0.13 -0.04 1.41 0.83 2djkA9 TYR 28 H -0.17 0.80 0.33 -0.55 8.29 8.69 2djkA9 TYR 28 HA -0.08 0.20 0.72 -0.75 4.56 4.65 2djkA9 TYR 28 HB2 -0.04 0.11 0.31 -0.04 3.06 3.39 2djkA9 TYR 28 HB3 0.24 -0.13 -0.01 -0.04 2.98 3.04 2djkA9 TYR 28 HD2 -0.14 0.02 -0.04 -0.04 7.15 6.95 2djkA9 TYR 28 HE2 -0.03 -0.02 -0.06 -0.04 6.85 6.70 2djkA9 ILE 29 H 0.08 0.67 0.42 -0.55 8.25 8.87 2djkA9 ILE 29 HA 0.47 0.19 1.13 -0.75 4.18 5.22 2djkA9 ILE 29 HB 0.10 -0.09 0.21 -0.04 1.89 2.07 2djkA9 ILE 29 HG12 0.01 -0.03 -0.13 -0.04 1.49 1.29 2djkA9 ILE 29 HG13 0.42 0.02 -0.57 -0.04 1.21 1.04 2djkA9 ILE 29 HG23 0.09 -0.01 -0.12 -0.04 0.93 0.85 2djkA9 ILE 29 HD13 0.03 0.04 -0.19 -0.04 0.88 0.73 2djkA9 PHE 30 H 0.60 0.25 0.04 -0.55 8.34 8.68 2djkA9 PHE 30 HA 0.07 0.17 0.38 -0.75 4.62 4.48 2djkA9 PHE 30 HB2 0.15 0.00 0.04 -0.04 3.15 3.30 2djkA9 PHE 30 HB3 0.09 -0.17 -0.14 -0.04 3.06 2.79 2djkA9 PHE 30 HD2 0.05 -0.05 -0.30 -0.04 7.28 6.94 2djkA9 PHE 30 HE2 -0.07 0.14 -0.33 -0.04 7.38 7.08 2djkA9 PHE 30 HZ -0.22 0.17 -0.77 -0.04 7.32 6.46 2djkA9 ALA 31 H 0.11 0.23 0.40 -0.55 8.40 8.59 2djkA9 ALA 31 HA 0.17 -0.07 0.82 -0.75 4.34 4.51 2djkA9 ALA 31 HB3 0.08 0.10 0.06 -0.04 1.41 1.61 2djkA9 GLU 32 H 0.13 0.23 0.11 -0.55 8.60 8.52 2djkA9 GLU 32 HA -0.06 -0.09 0.42 -0.75 4.29 3.80 2djkA9 GLU 32 HB2 0.13 0.05 -0.04 -0.04 2.09 2.18 2djkA9 GLU 32 HB3 0.03 0.09 -0.01 -0.04 1.99 2.05 2djkA9 GLU 32 HG2 -0.35 -0.14 -0.69 -0.04 2.34 1.12 2djkA9 GLU 32 HG3 -0.50 -0.02 -0.26 -0.04 2.34 1.51 2djkA9 THR 33 H 0.06 -0.01 -0.40 -0.55 8.28 7.38 2djkA9 THR 33 HA 0.03 0.19 0.83 -0.75 4.39 4.69 2djkA9 THR 33 HB 0.04 0.13 0.05 -0.04 4.32 4.50 2djkA9 THR 33 HG23 0.06 0.03 0.04 -0.04 1.22 1.30 2djkA9 ALA 34 H 0.02 0.21 0.19 -0.55 8.40 8.27 2djkA9 ALA 34 HA 0.02 0.23 0.85 -0.75 4.34 4.68 2djkA9 ALA 34 HB3 0.01 0.04 0.05 -0.04 1.41 1.47 2djkA9 GLU 35 H 0.02 -0.07 0.03 -0.55 8.60 8.03 2djkA9 GLU 35 HA 0.01 0.32 0.91 -0.75 4.29 4.78 2djkA9 GLU 35 HB2 0.01 -0.00 0.09 -0.04 2.09 2.14 2djkA9 GLU 35 HB3 0.01 -0.02 0.10 -0.04 1.99 2.04 2djkA9 GLU 35 HG2 0.01 0.02 0.06 -0.04 2.34 2.39 2djkA9 GLU 35 HG3 0.01 0.05 0.04 -0.04 2.34 2.40 2djkA9 GLU 36 H 0.02 0.03 0.05 -0.55 8.60 8.16 2djkA9 GLU 36 HA 0.01 0.26 0.74 -0.75 4.29 4.54 2djkA9 GLU 36 HB2 0.01 0.02 0.19 -0.04 2.09 2.28 2djkA9 GLU 36 HB3 0.02 0.08 0.08 -0.04 1.99 2.12 2djkA9 GLU 36 HG2 0.03 -0.03 -0.18 -0.04 2.34 2.11 2djkA9 GLU 36 HG3 0.02 0.06 0.02 -0.04 2.34 2.40 2djkA9 ARG 37 H 0.02 0.14 -0.75 -0.55 8.46 7.32 2djkA9 ARG 37 HA 0.02 0.06 0.30 -0.75 4.34 3.97 2djkA9 ARG 37 HB2 0.02 0.04 0.00 -0.04 1.90 1.92 2djkA9 ARG 37 HB3 0.02 0.12 0.01 -0.04 1.80 1.91 2djkA9 ARG 37 HG2 0.01 0.14 -0.12 -0.04 1.67 1.66 2djkA9 ARG 37 HG3 0.01 -0.12 -0.21 -0.04 1.67 1.31 2djkA9 ARG 37 HD2 0.01 -0.02 -0.35 -0.04 3.22 2.82 2djkA9 ARG 37 HD3 0.02 -0.01 -0.20 -0.04 3.22 2.99 2djkA9 LYS 38 H 0.01 0.14 -0.55 -0.55 8.42 7.46 2djkA9 LYS 38 HA 0.00 0.10 0.28 -0.75 4.32 3.96 2djkA9 LYS 38 HB2 0.00 0.00 0.04 -0.04 1.87 1.87 2djkA9 LYS 38 HB3 -0.00 0.05 -0.10 -0.04 1.79 1.70 2djkA9 LYS 38 HG2 0.00 -0.00 -0.02 -0.04 1.46 1.39 2djkA9 LYS 38 HG3 -0.00 0.05 -0.01 -0.04 1.46 1.46 2djkA9 LYS 38 HD2 -0.01 0.04 -0.03 -0.04 1.69 1.66 2djkA9 LYS 38 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 2djkA9 LYS 38 HE2 0.00 -0.06 -0.09 -0.04 2.99 2.80 2djkA9 LYS 38 HE3 -0.00 0.05 -0.05 -0.04 2.99 2.95 2djkA9 GLU 39 H 0.01 0.24 -0.20 -0.55 8.60 8.09 2djkA9 GLU 39 HA -0.01 0.06 0.41 -0.75 4.29 4.00 2djkA9 GLU 39 HB2 0.01 0.13 0.20 -0.04 2.09 2.38 2djkA9 GLU 39 HB3 0.01 0.02 -0.01 -0.04 1.99 1.97 2djkA9 GLU 39 HG2 -0.00 -0.01 0.04 -0.04 2.34 2.32 2djkA9 GLU 39 HG3 0.00 0.01 0.06 -0.04 2.34 2.37 2djkA9 LEU 40 H 0.01 0.26 -0.15 -0.55 8.37 7.95 2djkA9 LEU 40 HA 0.00 0.10 0.39 -0.75 4.35 4.08 2djkA9 LEU 40 HB2 0.02 -0.05 0.13 -0.04 1.64 1.70 2djkA9 LEU 40 HB3 0.03 0.06 0.09 -0.04 1.64 1.77 2djkA9 LEU 40 HG 0.04 -0.07 0.04 -0.04 1.64 1.61 2djkA9 LEU 40 HD13 -0.00 0.02 -0.14 -0.04 0.93 0.77 2djkA9 LEU 40 HD23 0.00 -0.01 0.05 -0.04 0.89 0.89 2djkA9 SER 41 H 0.02 0.71 0.01 -0.55 8.46 8.65 2djkA9 SER 41 HA 0.05 0.04 0.30 -0.75 4.49 4.12 2djkA9 SER 41 HB2 0.02 0.05 -0.01 -0.04 3.95 3.97 2djkA9 SER 41 HB3 0.03 -0.00 -0.01 -0.04 3.93 3.91 2djkA9 ASP 42 H -0.00 0.29 -0.72 -0.55 8.40 7.42 2djkA9 ASP 42 HA -0.04 0.04 0.44 -0.75 4.63 4.31 2djkA9 ASP 42 HB2 -0.03 0.08 0.12 -0.04 2.71 2.84 2djkA9 ASP 42 HB3 -0.02 0.15 0.32 -0.04 2.70 3.10 2djkA9 LYS 43 H -0.01 0.58 0.05 -0.55 8.42 8.50 2djkA9 LYS 43 HA -0.02 -0.03 0.38 -0.75 4.32 3.90 2djkA9 LYS 43 HB2 0.03 0.30 0.02 -0.04 1.87 2.18 2djkA9 LYS 43 HB3 0.15 -0.07 -0.45 -0.04 1.79 1.37 2djkA9 LYS 43 HG2 0.11 -0.36 0.07 -0.04 1.46 1.24 2djkA9 LYS 43 HG3 0.08 -0.02 0.12 -0.04 1.46 1.60 2djkA9 LYS 43 HD2 0.01 -0.06 0.07 -0.04 1.69 1.67 2djkA9 LYS 43 HD3 -0.00 0.18 0.20 -0.04 1.68 2.02 2djkA9 LYS 43 HE2 0.01 -0.09 -0.23 -0.04 2.99 2.64 2djkA9 LYS 43 HE3 0.01 0.08 0.00 -0.04 2.99 3.04 2djkA9 LEU 44 H 0.02 0.27 -0.87 -0.55 8.37 7.24 2djkA9 LEU 44 HA 0.12 -0.04 0.41 -0.75 4.35 4.09 2djkA9 LEU 44 HB2 0.07 0.13 0.07 -0.04 1.64 1.87 2djkA9 LEU 44 HB3 0.34 -0.03 -0.05 -0.04 1.64 1.86 2djkA9 LEU 44 HG -0.01 0.31 -0.09 -0.04 1.64 1.81 2djkA9 LEU 44 HD13 0.05 -0.04 -0.20 -0.04 0.93 0.71 2djkA9 LEU 44 HD23 -0.12 -0.03 -0.11 -0.04 0.89 0.59 2djkA9 LYS 45 H -0.04 0.54 -0.18 -0.55 8.42 8.18 2djkA9 LYS 45 HA -0.18 0.01 0.42 -0.75 4.32 3.81 2djkA9 LYS 45 HB2 -0.08 0.24 0.28 -0.04 1.87 2.26 2djkA9 LYS 45 HB3 -0.09 -0.10 0.03 -0.04 1.79 1.58 2djkA9 LYS 45 HG2 -0.04 0.23 0.02 -0.04 1.46 1.62 2djkA9 LYS 45 HG3 -0.05 -0.10 0.01 -0.04 1.46 1.28 2djkA9 LYS 45 HD2 -0.08 -0.04 0.02 -0.04 1.69 1.55 2djkA9 LYS 45 HD3 -0.08 0.02 -0.04 -0.04 1.68 1.54 2djkA9 LYS 45 HE2 -0.01 -0.03 -0.12 -0.04 2.99 2.79 2djkA9 LYS 45 HE3 -0.03 -0.03 -0.06 -0.04 2.99 2.83 2djkA9 PRO 46 HA -0.05 0.11 0.49 -0.51 4.44 4.48 2djkA9 PRO 46 HB2 0.19 0.01 -0.02 -0.04 2.28 2.42 2djkA9 PRO 46 HB3 -0.18 0.02 0.07 -0.04 2.02 1.89 2djkA9 PRO 46 HG2 0.40 -0.14 0.22 -0.04 2.03 2.46 2djkA9 PRO 46 HG3 -0.36 -0.10 0.13 -0.04 2.03 1.66 2djkA9 PRO 46 HD2 -0.00 -0.04 -0.98 -0.04 3.68 2.61 2djkA9 PRO 46 HD3 -0.12 0.21 0.14 -0.04 3.65 3.84 2djkA9 ILE 47 H 0.14 0.42 -0.04 -0.55 8.25 8.22 2djkA9 ILE 47 HA 0.08 0.04 0.34 -0.75 4.18 3.88 2djkA9 ILE 47 HB 0.08 -0.13 0.13 -0.04 1.89 1.93 2djkA9 ILE 47 HG12 0.19 -0.02 -0.18 -0.04 1.49 1.44 2djkA9 ILE 47 HG13 0.43 0.07 -0.29 -0.04 1.21 1.39 2djkA9 ILE 47 HG23 0.12 0.13 0.07 -0.04 0.93 1.22 2djkA9 ILE 47 HD13 0.12 0.04 0.13 -0.04 0.88 1.13 2djkA9 ALA 48 H -0.38 0.26 -0.79 -0.55 8.40 6.94 2djkA9 ALA 48 HA -0.36 0.13 0.58 -0.75 4.34 3.94 2djkA9 ALA 48 HB3 -1.73 0.06 0.01 -0.04 1.41 -0.30 2djkA9 GLU 49 H -0.18 0.19 -0.22 -0.55 8.60 7.84 2djkA9 GLU 49 HA -0.09 0.00 0.40 -0.75 4.29 3.85 2djkA9 GLU 49 HB2 -0.09 0.17 0.39 -0.04 2.09 2.53 2djkA9 GLU 49 HB3 -0.04 -0.00 0.07 -0.04 1.99 1.97 2djkA9 GLU 49 HG2 -0.05 -0.02 0.14 -0.04 2.34 2.36 2djkA9 GLU 49 HG3 -0.07 -0.01 0.04 -0.04 2.34 2.26 2djkA9 ALA 50 H -0.05 0.24 -0.70 -0.55 8.40 7.35 2djkA9 ALA 50 HA -0.00 0.10 0.63 -0.75 4.34 4.32 2djkA9 ALA 50 HB3 0.02 0.02 -0.00 -0.04 1.41 1.41 2djkA9 GLN 51 H -0.02 0.10 -0.38 -0.55 8.47 7.63 2djkA9 GLN 51 HA 0.05 0.13 0.86 -0.75 4.36 4.65 2djkA9 GLN 51 HB2 0.17 -0.11 0.25 -0.04 2.15 2.42 2djkA9 GLN 51 HB3 0.09 0.05 -0.01 -0.04 2.02 2.11 2djkA9 GLN 51 HG2 0.10 0.14 0.19 -0.04 2.40 2.79 2djkA9 GLN 51 HG3 0.24 -0.09 0.18 -0.04 2.39 2.69 2djkA9 GLN 51 HE21 0.11 0.01 -0.05 -0.04 6.97 7.00 2djkA9 GLN 51 HE22 0.18 -0.06 -0.09 -0.04 7.69 7.68 2djkA9 ARG 52 H -0.00 0.15 -0.19 -0.55 8.46 7.87 2djkA9 ARG 52 HA -0.01 0.14 0.66 -0.75 4.34 4.37 2djkA9 ARG 52 HB2 -0.04 -0.09 0.04 -0.04 1.90 1.77 2djkA9 ARG 52 HB3 -0.05 0.13 0.10 -0.04 1.80 1.93 2djkA9 ARG 52 HG2 -0.00 -0.07 -0.06 -0.04 1.67 1.50 2djkA9 ARG 52 HG3 0.00 -0.03 -0.29 -0.04 1.67 1.31 2djkA9 ARG 52 HD2 -0.02 -0.06 -0.01 -0.04 3.22 3.09 2djkA9 ARG 52 HD3 -0.02 0.11 0.03 -0.04 3.22 3.30 2djkA9 GLY 53 H 0.03 0.06 -0.09 -0.55 8.43 7.88 2djkA9 GLY 53 HA2 0.04 0.26 0.78 -0.51 4.01 4.59 2djkA9 GLY 53 HA3 0.03 -0.01 0.27 -0.51 4.01 3.79 2djkA9 VAL 54 H 0.07 0.02 -0.45 -0.55 8.24 7.33 2djkA9 VAL 54 HA 0.06 0.23 0.90 -0.75 4.13 4.57 2djkA9 VAL 54 HB 0.04 -0.00 -0.06 -0.04 2.12 2.05 2djkA9 VAL 54 HG13 0.08 -0.02 0.05 -0.04 0.97 1.04 2djkA9 VAL 54 HG23 0.04 0.00 -0.02 -0.04 0.95 0.94 2djkA9 ILE 55 H 0.13 0.18 0.06 -0.55 8.25 8.07 2djkA9 ILE 55 HA 0.11 0.35 1.00 -0.75 4.18 4.89 2djkA9 ILE 55 HB 0.32 0.10 0.14 -0.04 1.89 2.41 2djkA9 ILE 55 HG12 0.26 0.03 -0.06 -0.04 1.49 1.67 2djkA9 ILE 55 HG13 0.18 -0.08 -0.16 -0.04 1.21 1.10 2djkA9 ILE 55 HG23 0.05 -0.02 -0.31 -0.04 0.93 0.61 2djkA9 ILE 55 HD13 0.37 -0.02 -0.07 -0.04 0.88 1.13 2djkA9 ASN 56 H -0.02 0.78 0.35 -0.55 8.53 9.10 2djkA9 ASN 56 HA -0.12 0.34 0.66 -0.75 4.76 4.88 2djkA9 ASN 56 HB2 -0.36 -0.24 0.32 -0.04 2.88 2.57 2djkA9 ASN 56 HB3 -1.04 0.00 0.05 -0.04 2.79 1.76 2djkA9 ASN 56 HD21 0.19 -0.01 -0.07 -0.04 7.03 7.10 2djkA9 ASN 56 HD22 0.26 0.11 -0.04 -0.04 7.74 8.02 2djkA9 PHE 57 H 0.14 0.59 0.30 -0.55 8.34 8.82 2djkA9 PHE 57 HA -0.04 0.04 0.60 -0.75 4.62 4.47 2djkA9 PHE 57 HB2 -0.03 0.20 0.24 -0.04 3.15 3.51 2djkA9 PHE 57 HB3 -0.03 -0.14 0.11 -0.04 3.06 2.96 2djkA9 PHE 57 HD2 0.02 0.07 -0.07 -0.04 7.28 7.26 2djkA9 PHE 57 HE2 0.01 -0.05 -0.09 -0.04 7.38 7.21 2djkA9 PHE 57 HZ -0.01 -0.10 -0.20 -0.04 7.32 6.96 2djkA9 GLY 58 H -0.23 0.80 0.46 -0.55 8.43 8.92 2djkA9 GLY 58 HA2 -0.05 0.33 1.09 -0.51 4.01 4.87 2djkA9 GLY 58 HA3 -0.22 -0.06 0.27 -0.51 4.01 3.49 2djkA9 THR 59 H 0.01 0.59 0.39 -0.55 8.28 8.72 2djkA9 THR 59 HA 0.02 0.13 0.92 -0.75 4.39 4.71 2djkA9 THR 59 HB 0.02 0.02 0.05 -0.04 4.32 4.37 2djkA9 THR 59 HG23 0.06 -0.00 -0.03 -0.04 1.22 1.21 2djkA9 ILE 60 H -0.06 0.83 0.22 -0.55 8.25 8.69 2djkA9 ILE 60 HA -0.11 0.23 0.82 -0.75 4.18 4.37 2djkA9 ILE 60 HB -0.37 0.10 -0.24 -0.04 1.89 1.34 2djkA9 ILE 60 HG12 -0.51 -0.06 -0.11 -0.04 1.49 0.77 2djkA9 ILE 60 HG13 -0.32 0.10 0.08 -0.04 1.21 1.03 2djkA9 ILE 60 HG23 -1.24 -0.03 -0.45 -0.04 0.93 -0.83 2djkA9 ILE 60 HD13 -1.55 0.02 -0.17 -0.04 0.88 -0.86 2djkA9 ASP 61 H -0.02 0.25 0.14 -0.55 8.40 8.22 2djkA9 ASP 61 HA -0.00 0.37 0.80 -0.75 4.63 5.05 2djkA9 ASP 61 HB2 0.02 0.20 0.12 -0.04 2.71 3.00 2djkA9 ASP 61 HB3 0.06 -0.05 0.25 -0.04 2.70 2.91 2djkA9 ALA 62 H 0.02 0.33 -0.23 -0.55 8.40 7.97 2djkA9 ALA 62 HA 0.23 0.15 0.46 -0.75 4.34 4.42 2djkA9 ALA 62 HB3 -0.00 0.03 -0.11 -0.04 1.41 1.29 2djkA9 LYS 63 H -0.10 -0.03 -0.47 -0.55 8.42 7.25 2djkA9 LYS 63 HA -0.30 0.30 0.80 -0.75 4.32 4.37 2djkA9 LYS 63 HB2 -0.10 0.00 0.08 -0.04 1.87 1.81 2djkA9 LYS 63 HB3 -0.07 -0.04 0.08 -0.04 1.79 1.73 2djkA9 LYS 63 HG2 -0.05 0.03 -0.23 -0.04 1.46 1.17 2djkA9 LYS 63 HG3 -0.05 0.05 0.06 -0.04 1.46 1.48 2djkA9 LYS 63 HD2 -0.02 0.07 0.06 -0.04 1.69 1.76 2djkA9 LYS 63 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 2djkA9 LYS 63 HE2 -0.01 0.02 0.00 -0.04 2.99 2.96 2djkA9 LYS 63 HE3 -0.00 0.00 0.02 -0.04 2.99 2.97 2djkA9 ALA 64 H -0.04 -0.16 -0.03 -0.55 8.40 7.63 2djkA9 ALA 64 HA -0.06 0.33 0.92 -0.75 4.34 4.78 2djkA9 ALA 64 HB3 -0.08 0.02 0.04 -0.04 1.41 1.35 2djkA9 PHE 65 H 0.09 0.04 0.14 -0.55 8.34 8.06 2djkA9 PHE 65 HA -0.05 0.27 0.82 -0.75 4.62 4.90 2djkA9 PHE 65 HB2 -0.13 -0.13 0.17 -0.04 3.15 3.02 2djkA9 PHE 65 HB3 -0.18 -0.01 -0.06 -0.04 3.06 2.77 2djkA9 PHE 65 HD2 -0.19 -0.09 0.08 -0.04 7.28 7.04 2djkA9 PHE 65 HE2 -1.00 0.03 -0.05 -0.04 7.38 6.32 2djkA9 PHE 65 HZ -0.24 0.01 -0.12 -0.04 7.32 6.93 2djkA9 GLY 66 H 0.12 -0.02 -0.29 -0.55 8.43 7.69 2djkA9 GLY 66 HA2 0.40 -0.05 0.28 -0.51 4.01 4.13 2djkA9 GLY 66 HA3 0.00 0.30 0.14 -0.51 4.01 3.95 2djkA9 ALA 67 H 0.18 0.13 -0.79 -0.55 8.40 7.37 2djkA9 ALA 67 HA 0.11 0.10 0.26 -0.75 4.34 4.05 2djkA9 ALA 67 HB3 0.15 0.04 -0.04 -0.04 1.41 1.52 2djkA9 HIS 68 H 0.50 1.03 -0.30 -0.55 8.41 9.10 2djkA9 HIS 68 HA 0.03 0.14 0.55 -0.75 4.63 4.61 2djkA9 HIS 68 HB2 0.31 0.17 0.06 -0.04 3.26 3.77 2djkA9 HIS 68 HB3 -0.00 -0.05 -0.07 -0.04 3.20 3.04 2djkA9 HIS 68 HD2 0.20 -0.03 -0.20 -0.04 6.97 6.90 2djkA9 HIS 68 HE1 -0.07 0.00 -0.04 -0.04 7.75 7.60 2djkA9 ALA 69 H -0.03 0.61 -0.31 -0.55 8.40 8.13 2djkA9 ALA 69 HA -1.64 0.07 0.39 -0.75 4.34 2.40 2djkA9 ALA 69 HB3 -0.95 -0.03 0.01 -0.04 1.41 0.40 2djkA9 GLY 70 H -0.16 0.35 -0.25 -0.55 8.43 7.83 2djkA9 GLY 70 HA2 -0.17 -0.07 0.69 -0.51 4.01 3.96 2djkA9 GLY 70 HA3 -0.11 0.21 -0.26 -0.51 4.01 3.34 2djkA9 ASN 71 H -0.15 0.09 -0.59 -0.55 8.53 7.34 2djkA9 ASN 71 HA -0.10 0.12 0.30 -0.75 4.76 4.32 2djkA9 ASN 71 HB2 -0.21 -0.04 0.06 -0.04 2.88 2.65 2djkA9 ASN 71 HB3 -0.22 0.01 -0.03 -0.04 2.79 2.50 2djkA9 ASN 71 HD21 -0.10 -0.03 -0.02 -0.04 7.03 6.84 2djkA9 ASN 71 HD22 -0.22 -0.02 -0.01 -0.04 7.74 7.45 2djkA9 LEU 72 H -0.17 -0.15 -1.04 -0.55 8.37 6.47 2djkA9 LEU 72 HA -0.13 0.23 0.76 -0.75 4.35 4.46 2djkA9 LEU 72 HB2 -0.15 -0.02 -0.03 -0.04 1.64 1.40 2djkA9 LEU 72 HB3 -0.16 0.02 -0.10 -0.04 1.64 1.36 2djkA9 LEU 72 HG -0.23 -0.00 -0.20 -0.04 1.64 1.17 2djkA9 LEU 72 HD13 -0.19 -0.09 -0.07 -0.04 0.93 0.54 2djkA9 LEU 72 HD23 -0.21 -0.04 -0.09 -0.04 0.89 0.51 2djkA9 ASN 73 H -0.14 -0.02 -0.24 -0.55 8.53 7.59 2djkA9 ASN 73 HA -0.09 0.10 0.40 -0.75 4.76 4.42 2djkA9 ASN 73 HB2 -0.13 -0.08 -0.44 -0.04 2.88 2.18 2djkA9 ASN 73 HB3 -0.10 -0.12 0.06 -0.04 2.79 2.58 2djkA9 ASN 73 HD21 -0.11 0.32 0.48 -0.04 7.03 7.68 2djkA9 ASN 73 HD22 -0.11 0.44 0.31 -0.04 7.74 8.34 2djkA9 LEU 74 H -0.14 0.12 0.16 -0.55 8.37 7.96 2djkA9 LEU 74 HA -0.10 0.05 0.34 -0.75 4.35 3.89 2djkA9 LEU 74 HB2 -0.17 -0.04 -0.40 -0.04 1.64 0.99 2djkA9 LEU 74 HB3 -0.14 -0.26 0.11 -0.04 1.64 1.32 2djkA9 LEU 74 HG -0.14 0.04 0.10 -0.04 1.64 1.61 2djkA9 LEU 74 HD13 -0.26 -0.04 -0.16 -0.04 0.93 0.43 2djkA9 LEU 74 HD23 -0.10 0.06 0.07 -0.04 0.89 0.88 2djkA9 LYS 75 H -0.10 -0.07 0.21 -0.55 8.42 7.91 2djkA9 LYS 75 HA -0.05 0.39 0.91 -0.75 4.32 4.81 2djkA9 LYS 75 HB2 -0.05 0.13 0.06 -0.04 1.87 1.97 2djkA9 LYS 75 HB3 -0.07 -0.06 0.07 -0.04 1.79 1.69 2djkA9 LYS 75 HG2 -0.06 0.01 -0.07 -0.04 1.46 1.30 2djkA9 LYS 75 HG3 -0.07 -0.18 -0.46 -0.04 1.46 0.71 2djkA9 LYS 75 HD2 -0.02 0.07 0.04 -0.04 1.69 1.73 2djkA9 LYS 75 HD3 -0.03 0.01 -0.06 -0.04 1.68 1.56 2djkA9 LYS 75 HE2 -0.02 -0.07 -0.73 -0.04 2.99 2.12 2djkA9 LYS 75 HE3 0.01 0.04 -0.13 -0.04 2.99 2.87 2djkA9 THR 76 H -0.10 -0.14 0.09 -0.55 8.28 7.59 2djkA9 THR 76 HA 0.15 -0.01 0.22 -0.75 4.39 4.00 2djkA9 THR 76 HB 0.28 -0.10 -0.11 -0.04 4.32 4.35 2djkA9 THR 76 HG23 0.03 0.01 -0.45 -0.04 1.22 0.77 2djkA9 ASP 77 H -0.25 -0.14 0.05 -0.55 8.40 7.52 2djkA9 ASP 77 HA -0.09 0.24 0.64 -0.75 4.63 4.67 2djkA9 ASP 77 HB2 -0.16 -0.14 0.11 -0.04 2.71 2.48 2djkA9 ASP 77 HB3 -0.15 0.03 -0.07 -0.04 2.70 2.47 2djkA9 LYS 78 H -0.57 -0.01 0.15 -0.55 8.42 7.43 2djkA9 LYS 78 HA -0.46 0.26 0.89 -0.75 4.32 4.25 2djkA9 LYS 78 HB2 -0.16 0.08 -0.07 -0.04 1.87 1.69 2djkA9 LYS 78 HB3 -0.22 -0.14 -0.01 -0.04 1.79 1.38 2djkA9 LYS 78 HG2 -0.10 0.12 -0.08 -0.04 1.46 1.36 2djkA9 LYS 78 HG3 -0.06 -0.08 0.19 -0.04 1.46 1.47 2djkA9 LYS 78 HD2 -0.05 -0.04 -0.04 -0.04 1.69 1.52 2djkA9 LYS 78 HD3 -0.05 -0.19 -0.47 -0.04 1.68 0.93 2djkA9 LYS 78 HE2 0.01 0.17 0.15 -0.04 2.99 3.29 2djkA9 LYS 78 HE3 0.01 -0.04 0.08 -0.04 2.99 2.99 2djkA9 PHE 79 H -0.01 0.29 0.21 -0.55 8.34 8.27 2djkA9 PHE 79 HA 0.06 0.37 0.25 -0.75 4.62 4.54 2djkA9 PHE 79 HB2 0.07 -0.13 -0.05 -0.04 3.15 2.99 2djkA9 PHE 79 HB3 0.10 -0.17 0.01 -0.04 3.06 2.96 2djkA9 PHE 79 HD2 0.04 -0.06 -0.14 -0.04 7.28 7.08 2djkA9 PHE 79 HE2 0.01 0.01 -0.16 -0.04 7.38 7.19 2djkA9 PHE 79 HZ 0.02 0.27 -0.28 -0.04 7.32 7.29 2djkA9 PRO 80 HA 0.31 -0.22 0.38 -0.51 4.44 4.40 2djkA9 PRO 80 HB2 0.12 0.10 0.05 -0.04 2.28 2.51 2djkA9 PRO 80 HB3 0.15 0.19 0.52 -0.04 2.02 2.84 2djkA9 PRO 80 HG2 0.08 0.10 0.16 -0.04 2.03 2.32 2djkA9 PRO 80 HG3 0.11 -0.21 0.22 -0.04 2.03 2.11 2djkA9 PRO 80 HD2 0.10 0.12 0.29 -0.04 3.68 4.14 2djkA9 PRO 80 HD3 0.12 0.09 0.40 -0.04 3.65 4.21 2djkA9 ALA 81 H 0.32 0.41 0.13 -0.55 8.40 8.71 2djkA9 ALA 81 HA 0.17 0.31 0.88 -0.75 4.34 4.95 2djkA9 ALA 81 HB3 0.09 0.02 0.03 -0.04 1.41 1.50 2djkA9 PHE 82 H 0.19 0.26 0.18 -0.55 8.34 8.42 2djkA9 PHE 82 HA 0.13 0.22 1.07 -0.75 4.62 5.29 2djkA9 PHE 82 HB2 -0.05 0.02 -0.11 -0.04 3.15 2.96 2djkA9 PHE 82 HB3 -0.01 -0.09 0.11 -0.04 3.06 3.02 2djkA9 PHE 82 HD2 -0.06 -0.03 -0.05 -0.04 7.28 7.11 2djkA9 PHE 82 HE2 -0.15 0.02 -0.25 -0.04 7.38 6.96 2djkA9 PHE 82 HZ -0.26 0.02 -0.14 -0.04 7.32 6.90 2djkA9 ALA 83 H -0.21 0.79 0.33 -0.55 8.40 8.76 2djkA9 ALA 83 HA -0.25 0.07 1.03 -0.75 4.34 4.44 2djkA9 ALA 83 HB3 -0.12 0.00 0.04 -0.04 1.41 1.30 2djkA9 ILE 84 H -0.26 0.19 -0.43 -0.55 8.25 7.20 2djkA9 ILE 84 HA -0.33 0.33 1.03 -0.75 4.18 4.45 2djkA9 ILE 84 HB -0.27 0.00 0.26 -0.04 1.89 1.83 2djkA9 ILE 84 HG12 -0.32 -0.06 -0.11 -0.04 1.49 0.96 2djkA9 ILE 84 HG13 -0.50 -0.12 -0.07 -0.04 1.21 0.48 2djkA9 ILE 84 HG23 -0.86 0.00 -0.14 -0.04 0.93 -0.11 2djkA9 ILE 84 HD13 0.38 -0.04 0.01 -0.04 0.88 1.20 2djkA9 GLN 85 H -0.02 0.54 0.26 -0.55 8.47 8.71 2djkA9 GLN 85 HA -0.05 0.26 0.76 -0.75 4.36 4.58 2djkA9 GLN 85 HB2 0.06 -0.02 0.04 -0.04 2.15 2.19 2djkA9 GLN 85 HB3 0.17 -0.04 0.14 -0.04 2.02 2.24 2djkA9 GLN 85 HG2 0.07 -0.08 -0.27 -0.04 2.40 2.07 2djkA9 GLN 85 HG3 -0.01 0.24 0.10 -0.04 2.39 2.68 2djkA9 GLN 85 HE21 0.06 0.02 -0.11 -0.04 6.97 6.90 2djkA9 GLN 85 HE22 0.05 -0.02 -0.07 -0.04 7.69 7.61 2djkA9 GLU 86 H 0.02 0.49 0.22 -0.55 8.60 8.78 2djkA9 GLU 86 HA 0.14 0.19 0.97 -0.75 4.29 4.84 2djkA9 GLU 86 HB2 0.15 -0.23 0.25 -0.04 2.09 2.22 2djkA9 GLU 86 HB3 0.21 -0.06 0.08 -0.04 1.99 2.17 2djkA9 GLU 86 HG2 0.40 0.03 -0.15 -0.04 2.34 2.58 2djkA9 GLU 86 HG3 0.61 0.10 -0.05 -0.04 2.34 2.95 2djkA9 VAL 87 H 0.10 0.35 0.01 -0.55 8.24 8.15 2djkA9 VAL 87 HA 0.07 0.12 0.52 -0.75 4.13 4.09 2djkA9 VAL 87 HB 0.08 -0.02 -0.05 -0.04 2.12 2.09 2djkA9 VAL 87 HG13 0.07 -0.03 0.18 -0.04 0.97 1.15 2djkA9 VAL 87 HG23 0.10 0.07 0.17 -0.04 0.95 1.25 2djkA9 ALA 88 H 0.10 -0.14 -0.51 -0.55 8.40 7.30 2djkA9 ALA 88 HA 0.06 0.26 0.69 -0.75 4.34 4.59 2djkA9 ALA 88 HB3 0.08 0.02 -0.01 -0.04 1.41 1.46 2djkA9 LYS 89 H 0.10 -0.12 -0.06 -0.55 8.42 7.79 2djkA9 LYS 89 HA 0.05 0.27 0.86 -0.75 4.32 4.75 2djkA9 LYS 89 HB2 0.13 -0.09 -0.00 -0.04 1.87 1.86 2djkA9 LYS 89 HB3 0.08 0.05 -0.02 -0.04 1.79 1.86 2djkA9 LYS 89 HG2 0.06 0.02 0.00 -0.04 1.46 1.50 2djkA9 LYS 89 HG3 0.06 0.07 -0.22 -0.04 1.46 1.32 2djkA9 LYS 89 HD2 0.12 0.01 -0.04 -0.04 1.69 1.74 2djkA9 LYS 89 HD3 0.07 0.02 -0.04 -0.04 1.68 1.68 2djkA9 LYS 89 HE2 0.07 0.04 -0.07 -0.04 2.99 3.00 2djkA9 LYS 89 HE3 0.12 -0.16 -0.10 -0.04 2.99 2.81 2djkA9 ASN 90 H 0.06 0.10 0.01 -0.55 8.53 8.15 2djkA9 ASN 90 HA 0.02 0.12 0.45 -0.75 4.76 4.59 2djkA9 ASN 90 HB2 0.02 -0.03 -0.24 -0.04 2.88 2.59 2djkA9 ASN 90 HB3 0.00 0.20 0.35 -0.04 2.79 3.30 2djkA9 ASN 90 HD21 0.01 0.02 0.03 -0.04 7.03 7.06 2djkA9 ASN 90 HD22 -0.01 -0.04 -0.01 -0.04 7.74 7.64 2djkA9 GLN 91 H 0.02 -0.01 0.25 -0.55 8.47 8.19 2djkA9 GLN 91 HA -0.17 0.32 0.90 -0.75 4.36 4.67 2djkA9 GLN 91 HB2 0.08 -0.05 -0.06 -0.04 2.15 2.07 2djkA9 GLN 91 HB3 -0.29 -0.01 -0.01 -0.04 2.02 1.66 2djkA9 GLN 91 HG2 -0.07 0.04 -0.03 -0.04 2.40 2.31 2djkA9 GLN 91 HG3 -0.86 -0.12 0.07 -0.04 2.39 1.43 2djkA9 GLN 91 HE21 -0.01 0.06 -0.04 -0.04 6.97 6.94 2djkA9 GLN 91 HE22 0.07 -0.05 -0.08 -0.04 7.69 7.59 2djkA9 LYS 92 H -0.62 0.19 0.09 -0.55 8.42 7.53 2djkA9 LYS 92 HA -0.21 0.10 0.75 -0.75 4.32 4.20 2djkA9 LYS 92 HB2 -0.22 0.07 0.26 -0.04 1.87 1.95 2djkA9 LYS 92 HB3 -0.17 -0.11 0.01 -0.04 1.79 1.47 2djkA9 LYS 92 HG2 -0.14 0.09 0.09 -0.04 1.46 1.46 2djkA9 LYS 92 HG3 -0.14 0.04 -0.10 -0.04 1.46 1.22 2djkA9 LYS 92 HD2 -0.11 0.05 -0.38 -0.04 1.69 1.21 2djkA9 LYS 92 HD3 -0.19 -0.21 -0.26 -0.04 1.68 0.98 2djkA9 LYS 92 HE2 -0.12 -0.02 0.08 -0.04 2.99 2.89 2djkA9 LYS 92 HE3 -0.11 0.18 0.09 -0.04 2.99 3.11 2djkA9 PHE 93 H -0.14 0.82 0.14 -0.55 8.34 8.60 2djkA9 PHE 93 HA 0.01 0.18 0.92 -0.75 4.62 4.97 2djkA9 PHE 93 HB2 -0.40 0.00 0.22 -0.04 3.15 2.93 2djkA9 PHE 93 HB3 0.00 0.00 0.10 -0.04 3.06 3.12 2djkA9 PHE 93 HD2 -0.14 0.06 -0.19 -0.04 7.28 6.97 2djkA9 PHE 93 HE2 0.09 -0.06 -0.16 -0.04 7.38 7.21 2djkA9 PHE 93 HZ 0.08 0.05 -0.06 -0.04 7.32 7.35 2djkA9 PRO 94 HA -0.13 -0.07 0.70 -0.51 4.44 4.43 2djkA9 PRO 94 HB2 -0.07 0.08 0.27 -0.04 2.28 2.53 2djkA9 PRO 94 HB3 -0.13 -0.10 0.22 -0.04 2.02 1.96 2djkA9 PRO 94 HG2 -0.02 0.04 -0.02 -0.04 2.03 1.99 2djkA9 PRO 94 HG3 -0.09 -0.05 0.02 -0.04 2.03 1.87 2djkA9 PRO 94 HD2 0.01 0.13 0.22 -0.04 3.68 4.00 2djkA9 PRO 94 HD3 -0.10 0.10 -0.55 -0.04 3.65 3.05 2djkA9 PHE 95 H 0.07 0.76 0.48 -0.55 8.34 9.10 2djkA9 PHE 95 HA -0.65 0.21 0.88 -0.75 4.62 4.31 2djkA9 PHE 95 HB2 -0.07 0.03 0.04 -0.04 3.15 3.10 2djkA9 PHE 95 HB3 -0.03 -0.05 0.12 -0.04 3.06 3.06 2djkA9 PHE 95 HD2 -0.93 0.18 -0.03 -0.04 7.28 6.46 2djkA9 PHE 95 HE2 -0.05 0.03 -0.25 -0.04 7.38 7.06 2djkA9 PHE 95 HZ -0.03 0.10 -0.12 -0.04 7.32 7.23 2djkA9 ASP 96 H -1.68 0.11 0.13 -0.55 8.40 6.40 2djkA9 ASP 96 HA -0.20 0.18 0.55 -0.75 4.63 4.41 2djkA9 ASP 96 HB2 -0.37 -0.17 0.03 -0.04 2.71 2.17 2djkA9 ASP 96 HB3 -0.21 -0.04 0.17 -0.04 2.70 2.57 2djkA9 GLN 97 H -0.10 0.09 0.20 -0.55 8.47 8.11 2djkA9 GLN 97 HA 0.01 0.40 0.88 -0.75 4.36 4.89 2djkA9 GLN 97 HB2 -0.12 0.01 0.02 -0.04 2.15 2.01 2djkA9 GLN 97 HB3 -0.18 -0.03 -0.11 -0.04 2.02 1.65 2djkA9 GLN 97 HG2 -0.16 0.16 -0.05 -0.04 2.40 2.31 2djkA9 GLN 97 HG3 -0.12 -0.04 -0.09 -0.04 2.39 2.10 2djkA9 GLN 97 HE21 -0.16 0.13 0.10 -0.04 6.97 7.00 2djkA9 GLN 97 HE22 -0.17 -0.21 0.17 -0.04 7.69 7.44 2djkA9 GLU 98 H -0.06 -0.03 0.11 -0.55 8.60 8.08 2djkA9 GLU 98 HA 0.00 0.27 0.85 -0.75 4.29 4.65 2djkA9 GLU 98 HB2 -0.01 0.07 0.17 -0.04 2.09 2.27 2djkA9 GLU 98 HB3 -0.03 0.04 -0.06 -0.04 1.99 1.89 2djkA9 GLU 98 HG2 -0.06 -0.15 0.03 -0.04 2.34 2.12 2djkA9 GLU 98 HG3 -0.04 0.06 -0.13 -0.04 2.34 2.20 2djkA9 LYS 99 H -0.01 0.01 -0.18 -0.55 8.42 7.68 2djkA9 LYS 99 HA -0.00 0.22 0.65 -0.75 4.32 4.43 2djkA9 LYS 99 HB2 -0.20 -0.07 0.05 -0.04 1.87 1.62 2djkA9 LYS 99 HB3 -0.21 -0.02 -0.07 -0.04 1.79 1.45 2djkA9 LYS 99 HG2 -0.24 0.00 0.02 -0.04 1.46 1.20 2djkA9 LYS 99 HG3 0.08 0.07 0.05 -0.04 1.46 1.62 2djkA9 LYS 99 HD2 0.01 0.03 0.05 -0.04 1.69 1.74 2djkA9 LYS 99 HD3 -0.02 0.03 0.10 -0.04 1.68 1.76 2djkA9 LYS 99 HE2 -0.04 0.03 0.01 -0.04 2.99 2.94 2djkA9 LYS 99 HE3 -0.14 -0.10 0.02 -0.04 2.99 2.72 2djkA9 GLU 100 H 0.13 -0.03 -0.38 -0.55 8.60 7.76 2djkA9 GLU 100 HA 0.09 -0.01 0.23 -0.75 4.29 3.84 2djkA9 GLU 100 HB2 0.07 0.04 -0.36 -0.04 2.09 1.80 2djkA9 GLU 100 HB3 0.10 0.11 0.39 -0.04 1.99 2.54 2djkA9 GLU 100 HG2 0.05 -0.07 -0.25 -0.04 2.34 2.03 2djkA9 GLU 100 HG3 0.05 -0.00 -0.07 -0.04 2.34 2.27 2djkA9 ILE 101 H 0.07 0.16 -0.01 -0.55 8.25 7.92 2djkA9 ILE 101 HA -0.29 0.12 0.62 -0.75 4.18 3.88 2djkA9 ILE 101 HB -0.01 -0.04 0.16 -0.04 1.89 1.95 2djkA9 ILE 101 HG12 -0.05 0.03 -0.16 -0.04 1.49 1.27 2djkA9 ILE 101 HG13 0.16 -0.16 -0.24 -0.04 1.21 0.92 2djkA9 ILE 101 HG23 -0.23 0.02 -0.14 -0.04 0.93 0.54 2djkA9 ILE 101 HD13 0.11 -0.01 -0.22 -0.04 0.88 0.72 2djkA9 THR 102 H -0.13 0.21 0.03 -0.55 8.28 7.84 2djkA9 THR 102 HA 0.00 0.28 0.85 -0.75 4.39 4.78 2djkA9 THR 102 HB 0.06 -0.36 0.19 -0.04 4.32 4.17 2djkA9 THR 102 HG23 0.04 0.06 -0.06 -0.04 1.22 1.22 2djkA9 PHE 103 H 0.16 0.15 0.16 -0.55 8.34 8.27 2djkA9 PHE 103 HA -0.07 0.31 0.84 -0.75 4.62 4.95 2djkA9 PHE 103 HB2 -0.04 0.07 0.29 -0.04 3.15 3.43 2djkA9 PHE 103 HB3 -0.03 -0.01 0.28 -0.04 3.06 3.26 2djkA9 PHE 103 HD2 -0.02 0.10 0.16 -0.04 7.28 7.47 2djkA9 PHE 103 HE2 -0.01 0.03 -0.02 -0.04 7.38 7.33 2djkA9 PHE 103 HZ -0.01 0.06 -0.03 -0.04 7.32 7.30 2djkA9 GLU 104 H -0.02 0.18 0.18 -0.55 8.60 8.40 2djkA9 GLU 104 HA -0.74 0.11 0.34 -0.75 4.29 3.25 2djkA9 GLU 104 HB2 -0.01 -0.04 0.19 -0.04 2.09 2.18 2djkA9 GLU 104 HB3 -0.06 0.09 -0.06 -0.04 1.99 1.92 2djkA9 GLU 104 HG2 -0.28 0.01 0.09 -0.04 2.34 2.13 2djkA9 GLU 104 HG3 0.01 0.03 0.06 -0.04 2.34 2.40 2djkA9 ALA 105 H -0.07 -0.11 -0.75 -0.55 8.40 6.93 2djkA9 ALA 105 HA 0.07 0.16 0.49 -0.75 4.34 4.30 2djkA9 ALA 105 HB3 0.06 -0.01 0.01 -0.04 1.41 1.42 2djkA9 ILE 106 H -0.17 0.23 -0.27 -0.55 8.25 7.49 2djkA9 ILE 106 HA -0.28 0.10 0.67 -0.75 4.18 3.92 2djkA9 ILE 106 HB -0.22 0.09 0.19 -0.04 1.89 1.91 2djkA9 ILE 106 HG12 -0.46 0.00 0.02 -0.04 1.49 1.02 2djkA9 ILE 106 HG13 -0.53 0.01 -0.05 -0.04 1.21 0.61 2djkA9 ILE 106 HG23 -0.55 -0.01 -0.12 -0.04 0.93 0.21 2djkA9 ILE 106 HD13 -1.40 -0.01 -0.12 -0.04 0.88 -0.69 2djkA9 LYS 107 H -0.17 0.70 0.14 -0.55 8.42 8.55 2djkA9 LYS 107 HA 0.03 0.07 0.35 -0.75 4.32 4.01 2djkA9 LYS 107 HB2 -0.14 0.05 -0.01 -0.04 1.87 1.72 2djkA9 LYS 107 HB3 -0.24 -0.01 0.04 -0.04 1.79 1.53 2djkA9 LYS 107 HG2 -0.62 0.04 -0.23 -0.04 1.46 0.61 2djkA9 LYS 107 HG3 -0.31 0.15 -0.14 -0.04 1.46 1.11 2djkA9 LYS 107 HD2 -0.77 0.05 -0.11 -0.04 1.69 0.81 2djkA9 LYS 107 HD3 -3.09 -0.16 -0.19 -0.04 1.68 -1.81 2djkA9 LYS 107 HE2 -0.38 0.03 0.02 -0.04 2.99 2.62 2djkA9 LYS 107 HE3 -0.23 0.07 -0.08 -0.04 2.99 2.71 2djkA9 ALA 108 H -0.12 0.25 -0.42 -0.55 8.40 7.57 2djkA9 ALA 108 HA -0.02 0.05 0.39 -0.75 4.34 4.00 2djkA9 ALA 108 HB3 -0.01 -0.01 0.12 -0.04 1.41 1.47 2djkA9 PHE 109 H 0.23 0.29 -0.35 -0.55 8.34 7.95 2djkA9 PHE 109 HA 0.13 0.01 0.37 -0.75 4.62 4.37 2djkA9 PHE 109 HB2 0.36 0.17 0.26 -0.04 3.15 3.91 2djkA9 PHE 109 HB3 0.20 -0.04 0.28 -0.04 3.06 3.46 2djkA9 PHE 109 HD2 0.26 -0.01 -0.12 -0.04 7.28 7.37 2djkA9 PHE 109 HE2 0.09 0.05 -0.08 -0.04 7.38 7.41 2djkA9 PHE 109 HZ 0.11 0.15 0.05 -0.04 7.32 7.60 2djkA9 VAL 110 H 0.40 0.74 -0.01 -0.55 8.24 8.82 2djkA9 VAL 110 HA 0.52 0.03 0.38 -0.75 4.13 4.30 2djkA9 VAL 110 HB 0.48 -0.03 0.03 -0.04 2.12 2.56 2djkA9 VAL 110 HG13 0.34 -0.04 -0.04 -0.04 0.97 1.19 2djkA9 VAL 110 HG23 0.22 0.05 -0.06 -0.04 0.95 1.11 2djkA9 ASP 111 H 0.12 0.53 -0.34 -0.55 8.40 8.16 2djkA9 ASP 111 HA -0.00 -0.04 0.38 -0.75 4.63 4.22 2djkA9 ASP 111 HB2 0.02 0.42 0.30 -0.04 2.71 3.41 2djkA9 ASP 111 HB3 -0.01 0.02 0.06 -0.04 2.70 2.72 2djkA9 ASP 112 H -0.00 0.66 -0.28 -0.55 8.40 8.23 2djkA9 ASP 112 HA -0.08 -0.00 0.42 -0.75 4.63 4.21 2djkA9 ASP 112 HB2 -0.09 0.02 0.13 -0.04 2.71 2.73 2djkA9 ASP 112 HB3 -0.25 0.26 0.22 -0.04 2.70 2.89 2djkA9 PHE 113 H 0.04 0.42 -0.29 -0.55 8.34 7.96 2djkA9 PHE 113 HA -0.37 -0.01 0.54 -0.75 4.62 4.02 2djkA9 PHE 113 HB2 -0.23 -0.05 0.09 -0.04 3.15 2.92 2djkA9 PHE 113 HB3 -0.04 0.11 0.35 -0.04 3.06 3.43 2djkA9 PHE 113 HD2 -0.44 -0.02 -0.04 -0.04 7.28 6.74 2djkA9 PHE 113 HE2 -0.01 -0.03 -0.10 -0.04 7.38 7.19 2djkA9 PHE 113 HZ 0.04 -0.04 -0.08 -0.04 7.32 7.20 2djkA9 VAL 114 H -0.50 0.66 0.17 -0.55 8.24 8.03 2djkA9 VAL 114 HA -1.23 0.02 0.36 -0.75 4.13 2.53 2djkA9 VAL 114 HB -0.49 -0.04 0.06 -0.04 2.12 1.61 2djkA9 VAL 114 HG13 -0.12 0.01 0.04 -0.04 0.97 0.86 2djkA9 VAL 114 HG23 -0.21 -0.00 -0.04 -0.04 0.95 0.65 2djkA9 ALA 115 H -0.21 0.59 -0.13 -0.55 8.40 8.10 2djkA9 ALA 115 HA -0.13 -0.02 0.38 -0.75 4.34 3.81 2djkA9 ALA 115 HB3 -0.09 -0.04 0.06 -0.04 1.41 1.29 2djkA9 GLY 116 H -0.20 0.11 -0.47 -0.55 8.43 7.33 2djkA9 GLY 116 HA2 -0.15 0.08 0.28 -0.51 4.01 3.71 2djkA9 GLY 116 HA3 -0.10 0.11 0.92 -0.51 4.01 4.44 2djkA9 LYS 117 H -0.14 0.52 0.38 -0.55 8.42 8.63 2djkA9 LYS 117 HA -0.06 0.10 0.88 -0.75 4.32 4.49 2djkA9 LYS 117 HB2 -0.09 -0.02 0.23 -0.04 1.87 1.95 2djkA9 LYS 117 HB3 -0.10 -0.14 0.13 -0.04 1.79 1.64 2djkA9 LYS 117 HG2 -0.05 -0.05 0.01 -0.04 1.46 1.33 2djkA9 LYS 117 HG3 -0.05 0.04 -0.01 -0.04 1.46 1.40 2djkA9 LYS 117 HD2 -0.06 -0.03 0.01 -0.04 1.69 1.57 2djkA9 LYS 117 HD3 -0.04 -0.05 -0.02 -0.04 1.68 1.52 2djkA9 LYS 117 HE2 -0.03 -0.03 -0.05 -0.04 2.99 2.83 2djkA9 LYS 117 HE3 -0.05 0.07 -0.10 -0.04 2.99 2.86 2djkA9 ILE 118 H -0.14 0.48 -0.17 -0.55 8.25 7.86 2djkA9 ILE 118 HA -0.09 0.01 0.37 -0.75 4.18 3.72 2djkA9 ILE 118 HB -0.21 -0.02 -0.04 -0.04 1.89 1.57 2djkA9 ILE 118 HG12 -0.50 -0.02 -0.03 -0.04 1.49 0.90 2djkA9 ILE 118 HG13 -0.23 -0.19 -0.52 -0.04 1.21 0.23 2djkA9 ILE 118 HG23 0.06 0.01 -0.00 -0.04 0.93 0.96 2djkA9 ILE 118 HD13 -0.72 -0.05 -0.04 -0.04 0.88 0.03 2djkA9 GLU 119 H 0.10 0.15 0.16 -0.55 8.60 8.47 2djkA9 GLU 119 HA 0.38 0.18 0.66 -0.75 4.29 4.75 2djkA9 GLU 119 HB2 0.11 0.01 0.04 -0.04 2.09 2.21 2djkA9 GLU 119 HB3 0.07 0.14 -0.26 -0.04 1.99 1.90 2djkA9 GLU 119 HG2 0.05 -0.08 -0.03 -0.04 2.34 2.23 2djkA9 GLU 119 HG3 0.07 0.08 -0.37 -0.04 2.34 2.08 2djkA9 PRO 120 HA -0.20 0.02 0.38 -0.51 4.44 4.13 2djkA9 PRO 120 HB2 -0.04 0.02 0.02 -0.04 2.28 2.25 2djkA9 PRO 120 HB3 -0.14 0.04 0.09 -0.04 2.02 1.97 2djkA9 PRO 120 HG2 0.04 0.03 0.07 -0.04 2.03 2.12 2djkA9 PRO 120 HG3 0.02 0.06 0.07 -0.04 2.03 2.13 2djkA9 PRO 120 HD2 0.21 0.14 0.20 -0.04 3.68 4.18 2djkA9 PRO 120 HD3 0.33 0.10 0.11 -0.04 3.65 4.16 2djkA9 SER 121 H -0.02 0.15 0.33 -0.55 8.46 8.38 2djkA9 SER 121 HA 0.02 0.07 0.51 -0.75 4.49 4.34 2djkA9 SER 121 HB2 0.00 0.01 0.24 -0.04 3.95 4.16 2djkA9 SER 121 HB3 0.00 -0.06 0.04 -0.04 3.93 3.86 2djkA9 ILE 122 H -0.06 0.22 0.11 -0.55 8.25 7.97 2djkA9 ILE 122 HA -0.04 0.12 0.57 -0.75 4.18 4.08 2djkA9 ILE 122 HB -0.04 -0.08 0.11 -0.04 1.89 1.83 2djkA9 ILE 122 HG12 -0.05 -0.09 -0.11 -0.04 1.49 1.20 2djkA9 ILE 122 HG13 -0.07 0.08 -0.02 -0.04 1.21 1.16 2djkA9 ILE 122 HG23 -0.03 0.00 -0.13 -0.04 0.93 0.73 2djkA9 ILE 122 HD13 -0.06 0.02 -0.05 -0.04 0.88 0.75 2djkA9 LYS 123 H -0.04 0.03 0.14 -0.55 8.42 7.98 2djkA9 LYS 123 HA -0.06 0.15 0.36 -0.75 4.32 4.01 2djkA9 LYS 123 HB2 -0.08 0.08 -0.39 -0.04 1.87 1.44 2djkA9 LYS 123 HB3 -0.05 -0.04 0.09 -0.04 1.79 1.74 2djkA9 LYS 123 HG2 -0.07 0.04 0.16 -0.04 1.46 1.54 2djkA9 LYS 123 HG3 -0.10 0.00 0.14 -0.04 1.46 1.46 2djkA9 LYS 123 HD2 -0.05 -0.04 0.08 -0.04 1.69 1.64 2djkA9 LYS 123 HD3 -0.05 -0.04 0.11 -0.04 1.68 1.67 2djkA9 LYS 123 HE2 -0.07 0.05 0.07 -0.04 2.99 3.00 2djkA9 LYS 123 HE3 -0.05 0.00 0.07 -0.04 2.99 2.97 2djkA9 SER 124 H -0.04 0.06 0.20 -0.55 8.46 8.14 2djkA9 SER 124 HA -0.03 0.26 0.92 -0.75 4.49 4.89 2djkA9 SER 124 HB2 -0.02 -0.05 0.07 -0.04 3.95 3.91 2djkA9 SER 124 HB3 -0.02 0.05 -0.03 -0.04 3.93 3.88 2djkA9 GLU 125 H -0.02 0.13 0.01 -0.55 8.60 8.17 2djkA9 GLU 125 HA -0.02 0.19 0.73 -0.75 4.29 4.43 2djkA9 GLU 125 HB2 -0.02 -0.05 0.04 -0.04 2.09 2.02 2djkA9 GLU 125 HB3 -0.02 0.01 0.08 -0.04 1.99 2.02 2djkA9 GLU 125 HG2 -0.03 -0.03 -0.02 -0.04 2.34 2.23 2djkA9 GLU 125 HG3 -0.03 0.27 -0.00 -0.04 2.34 2.54 2djkA9 PRO 126 HA -0.01 0.06 0.53 -0.51 4.44 4.51 2djkA9 PRO 126 HB2 -0.01 0.02 -0.02 -0.04 2.28 2.22 2djkA9 PRO 126 HB3 -0.01 0.00 0.06 -0.04 2.02 2.03 2djkA9 PRO 126 HG2 -0.02 0.05 0.03 -0.04 2.03 2.05 2djkA9 PRO 126 HG3 -0.02 0.02 0.02 -0.04 2.03 2.01 2djkA9 PRO 126 HD2 -0.02 0.16 0.13 -0.04 3.68 3.91 2djkA9 PRO 126 HD3 -0.02 0.05 -0.09 -0.04 3.65 3.55 2djkA9 ILE 127 H -0.01 0.09 0.04 -0.55 8.25 7.83 2djkA9 ILE 127 HA -0.01 0.17 0.75 -0.75 4.18 4.34 2djkA9 ILE 127 HB -0.01 0.04 0.13 -0.04 1.89 2.00 2djkA9 ILE 127 HG12 -0.01 0.04 -0.00 -0.04 1.49 1.48 2djkA9 ILE 127 HG13 -0.01 -0.09 0.14 -0.04 1.21 1.21 2djkA9 ILE 127 HG23 -0.01 0.05 -0.12 -0.04 0.93 0.81 2djkA9 ILE 127 HD13 -0.01 -0.01 0.09 -0.04 0.88 0.91 2djkA9 PRO 128 HA -0.01 0.06 0.39 -0.51 4.44 4.38 2djkA9 PRO 128 HB2 -0.01 -0.02 -0.00 -0.04 2.28 2.21 2djkA9 PRO 128 HB3 -0.01 0.02 0.07 -0.04 2.02 2.06 2djkA9 PRO 128 HG2 -0.01 0.18 -0.08 -0.04 2.03 2.07 2djkA9 PRO 128 HG3 -0.01 0.02 -0.06 -0.04 2.03 1.94 2djkA9 PRO 128 HD2 -0.01 0.20 0.06 -0.04 3.68 3.89 2djkA9 PRO 128 HD3 -0.01 0.05 -0.09 -0.04 3.65 3.57 2djkA9 GLU 129 H -0.01 0.11 0.08 -0.55 8.60 8.23 2djkA9 GLU 129 HA -0.01 0.22 0.71 -0.75 4.29 4.47 2djkA9 GLU 129 HB2 -0.00 -0.02 0.20 -0.04 2.09 2.22 2djkA9 GLU 129 HB3 -0.00 0.01 0.18 -0.04 1.99 2.14 2djkA9 GLU 129 HG2 -0.00 0.01 0.04 -0.04 2.34 2.35 2djkA9 GLU 129 HG3 -0.01 0.06 -0.07 -0.04 2.34 2.28 2djkA9 LYS 130 H -0.01 0.43 -0.59 -0.55 8.42 7.70 2djkA9 LYS 130 HA -0.00 0.05 0.30 -0.75 4.32 3.91 2djkA9 LYS 130 HB2 -0.01 -0.10 -0.46 -0.04 1.87 1.26 2djkA9 LYS 130 HB3 -0.01 0.07 0.08 -0.04 1.79 1.89 2djkA9 LYS 130 HG2 -0.00 0.18 0.34 -0.04 1.46 1.94 2djkA9 LYS 130 HG3 -0.00 -0.04 0.06 -0.04 1.46 1.43 2djkA9 LYS 130 HD2 -0.00 -0.01 0.10 -0.04 1.69 1.73 2djkA9 LYS 130 HD3 -0.00 -0.01 0.10 -0.04 1.68 1.72 2djkA9 LYS 130 HE2 -0.00 0.03 0.05 -0.04 2.99 3.02 2djkA9 LYS 130 HE3 -0.00 -0.01 0.03 -0.04 2.99 2.96 2djkA9 GLN 131 H -0.01 0.12 0.12 -0.55 8.47 8.16 2djkA9 GLN 131 HA -0.01 0.22 0.87 -0.75 4.36 4.69 2djkA9 GLN 131 HB2 -0.00 -0.04 0.07 -0.04 2.15 2.13 2djkA9 GLN 131 HB3 -0.01 0.09 0.05 -0.04 2.02 2.12 2djkA9 GLN 131 HG2 -0.00 -0.03 -0.13 -0.04 2.40 2.20 2djkA9 GLN 131 HG3 -0.00 0.01 -0.00 -0.04 2.39 2.35 2djkA9 GLN 131 HE21 -0.01 0.03 0.07 -0.04 6.97 7.03 2djkA9 GLN 131 HE22 -0.01 0.03 0.06 -0.04 7.69 7.72 2djkA9 GLU 132 H -0.01 0.17 0.16 -0.55 8.60 8.38 2djkA9 GLU 132 HA -0.01 0.20 0.89 -0.75 4.29 4.62 2djkA9 GLU 132 HB2 -0.01 0.04 -0.01 -0.04 2.09 2.07 2djkA9 GLU 132 HB3 -0.01 0.00 -0.05 -0.04 1.99 1.89 2djkA9 GLU 132 HG2 -0.01 0.04 -0.01 -0.04 2.34 2.31 2djkA9 GLU 132 HG3 -0.01 -0.11 0.09 -0.04 2.34 2.26 2djkA9 GLY 133 H -0.01 0.17 0.05 -0.55 8.43 8.10 2djkA9 GLY 133 HA2 -0.01 0.20 0.47 -0.51 4.01 4.16 2djkA9 GLY 133 HA3 -0.01 0.05 0.18 -0.51 4.01 3.72