============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 4 1.000 -17.978 -7.721 -3.995 -99.200 -91.000 PHE 12 1.000 -7.102 -1.704 -5.071 -99.200 -91.000 TRP 66 1.040 -2.263 -12.203 2.336 -99.200 -91.000 TRP6 66 1.020 -1.724 -11.886 0.061 -99.200 -91.000 TYR 95 0.840 -26.244 -18.310 0.898 -99.200 -91.000 TRP 108 1.040 -17.123 -19.892 -6.079 -99.200 -91.000 TRP6 108 1.020 -18.815 -19.029 -4.678 -99.200 -91.000 HIS 110 0.900 -8.041 -16.999 -1.838 -99.200 -91.000 HIS 130 0.900 -2.950 -21.524 -10.411 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gqbA11 MET 1 HA -0.07 0.02 0.13 -0.75 4.52 3.85 2gqbA11 MET 1 HB2 -0.07 -0.04 -0.10 -0.04 2.15 1.89 2gqbA11 MET 1 HB3 -0.09 -0.08 -0.04 -0.04 2.03 1.78 2gqbA11 MET 1 HG2 -0.04 0.01 0.01 -0.04 2.63 2.56 2gqbA11 MET 1 HG3 -0.04 0.01 -0.03 -0.04 2.56 2.46 2gqbA11 MET 1 HE3 -0.04 0.01 0.01 -0.04 2.10 2.04 2gqbA11 SER 2 H -0.18 0.18 -0.01 -0.55 8.46 7.90 2gqbA11 SER 2 HA -0.52 0.17 0.56 -0.75 4.49 3.94 2gqbA11 SER 2 HB2 -0.40 0.02 0.19 -0.04 3.95 3.72 2gqbA11 SER 2 HB3 -1.38 -0.00 0.07 -0.04 3.93 2.57 2gqbA11 ILE 3 H -0.29 0.39 0.19 -0.55 8.25 7.99 2gqbA11 ILE 3 HA -0.14 0.11 0.29 -0.75 4.18 3.69 2gqbA11 ILE 3 HB -0.03 0.01 0.06 -0.04 1.89 1.89 2gqbA11 ILE 3 HG12 -0.07 0.02 -0.10 -0.04 1.49 1.30 2gqbA11 ILE 3 HG13 -0.08 0.17 0.05 -0.04 1.21 1.31 2gqbA11 ILE 3 HG23 -0.02 -0.01 -0.02 -0.04 0.93 0.85 2gqbA11 ILE 3 HD13 -0.01 -0.01 0.02 -0.04 0.88 0.84 2gqbA11 PHE 4 H -0.48 0.14 -0.17 -0.55 8.34 7.28 2gqbA11 PHE 4 HA -0.01 0.07 0.43 -0.75 4.62 4.35 2gqbA11 PHE 4 HB2 -0.03 0.15 -0.03 -0.04 3.15 3.20 2gqbA11 PHE 4 HB3 -0.04 -0.03 0.09 -0.04 3.06 3.04 2gqbA11 PHE 4 HD2 -0.03 0.05 -0.11 -0.04 7.28 7.14 2gqbA11 PHE 4 HE2 -0.02 0.05 -0.05 -0.04 7.38 7.33 2gqbA11 PHE 4 HZ -0.01 0.09 -0.04 -0.04 7.32 7.32 2gqbA11 GLY 5 H -0.47 0.23 -0.48 -0.55 8.43 7.16 2gqbA11 GLY 5 HA2 0.06 0.20 0.65 -0.51 4.01 4.41 2gqbA11 GLY 5 HA3 -0.06 0.06 0.27 -0.51 4.01 3.77 2gqbA11 LYS 6 H -0.10 0.16 -0.44 -0.55 8.42 7.48 2gqbA11 LYS 6 HA -0.03 0.19 0.71 -0.75 4.32 4.43 2gqbA11 LYS 6 HB2 -0.07 0.00 0.17 -0.04 1.87 1.94 2gqbA11 LYS 6 HB3 -0.04 0.01 -0.01 -0.04 1.79 1.71 2gqbA11 LYS 6 HG2 -0.06 0.03 -0.07 -0.04 1.46 1.31 2gqbA11 LYS 6 HG3 -0.11 0.09 -0.16 -0.04 1.46 1.23 2gqbA11 LYS 6 HD2 -0.10 -0.04 -0.30 -0.04 1.69 1.21 2gqbA11 LYS 6 HD3 -0.13 -0.15 -0.45 -0.04 1.68 0.91 2gqbA11 LYS 6 HE2 -0.05 -0.04 -0.12 -0.04 2.99 2.73 2gqbA11 LYS 6 HE3 -0.05 0.00 -0.07 -0.04 2.99 2.84 2gqbA11 ILE 7 H -0.00 0.60 0.10 -0.55 8.25 8.40 2gqbA11 ILE 7 HA 0.00 0.09 0.42 -0.75 4.18 3.94 2gqbA11 ILE 7 HB 0.01 0.03 -0.01 -0.04 1.89 1.88 2gqbA11 ILE 7 HG12 0.05 0.13 0.20 -0.04 1.49 1.83 2gqbA11 ILE 7 HG13 0.07 0.06 -0.02 -0.04 1.21 1.28 2gqbA11 ILE 7 HG23 0.01 0.01 0.04 -0.04 0.93 0.95 2gqbA11 ILE 7 HD13 0.06 -0.02 -0.08 -0.04 0.88 0.80 2gqbA11 MET 8 H 0.06 0.26 -0.34 -0.55 8.47 7.90 2gqbA11 MET 8 HA 0.14 0.06 0.35 -0.75 4.52 4.32 2gqbA11 MET 8 HB2 0.45 -0.01 0.11 -0.04 2.15 2.65 2gqbA11 MET 8 HB3 0.18 0.05 0.10 -0.04 2.03 2.32 2gqbA11 MET 8 HG2 0.02 0.11 0.08 -0.04 2.63 2.81 2gqbA11 MET 8 HG3 0.06 -0.10 -0.08 -0.04 2.56 2.40 2gqbA11 MET 8 HE3 -0.02 0.05 0.03 -0.04 2.10 2.12 2gqbA11 SER 9 H 0.04 0.21 -0.91 -0.55 8.46 7.25 2gqbA11 SER 9 HA 0.06 0.08 0.33 -0.75 4.49 4.21 2gqbA11 SER 9 HB2 0.01 0.08 0.10 -0.04 3.95 4.09 2gqbA11 SER 9 HB3 0.01 0.19 0.05 -0.04 3.93 4.13 2gqbA11 ALA 10 H 0.01 0.35 -0.38 -0.55 8.40 7.84 2gqbA11 ALA 10 HA -0.01 0.17 0.62 -0.75 4.34 4.37 2gqbA11 ALA 10 HB3 -0.02 0.02 0.03 -0.04 1.41 1.40 2gqbA11 ILE 11 H 0.02 0.20 -0.63 -0.55 8.25 7.29 2gqbA11 ILE 11 HA -0.16 0.21 0.85 -0.75 4.18 4.32 2gqbA11 ILE 11 HB -0.05 0.01 0.15 -0.04 1.89 1.96 2gqbA11 ILE 11 HG12 -0.16 0.02 -0.13 -0.04 1.49 1.18 2gqbA11 ILE 11 HG13 -0.05 0.13 -0.13 -0.04 1.21 1.11 2gqbA11 ILE 11 HG23 -0.54 -0.01 -0.13 -0.04 0.93 0.21 2gqbA11 ILE 11 HD13 -0.07 -0.04 -0.14 -0.04 0.88 0.59 2gqbA11 PHE 12 H 0.19 0.75 0.19 -0.55 8.34 8.91 2gqbA11 PHE 12 HA -0.02 0.16 0.61 -0.75 4.62 4.62 2gqbA11 PHE 12 HB2 -0.01 0.06 0.05 -0.04 3.15 3.21 2gqbA11 PHE 12 HB3 -0.01 0.01 0.14 -0.04 3.06 3.17 2gqbA11 PHE 12 HD2 -0.02 0.04 0.01 -0.04 7.28 7.27 2gqbA11 PHE 12 HE2 -0.02 -0.03 -0.29 -0.04 7.38 7.00 2gqbA11 PHE 12 HZ -0.02 -0.11 -0.11 -0.04 7.32 7.04 2gqbA11 GLY 13 H 0.03 0.03 -0.76 -0.55 8.43 7.18 2gqbA11 GLY 13 HA2 0.04 0.17 0.82 -0.51 4.01 4.53 2gqbA11 GLY 13 HA3 0.03 0.22 0.33 -0.51 4.01 4.08 2gqbA11 ASP 14 H -0.02 0.29 -0.31 -0.55 8.40 7.81 2gqbA11 ASP 14 HA -0.01 0.12 0.85 -0.75 4.63 4.83 2gqbA11 ASP 14 HB2 -0.03 0.10 -0.13 -0.04 2.71 2.60 2gqbA11 ASP 14 HB3 -0.05 0.16 -0.06 -0.04 2.70 2.71 2gqbA11 SER 15 H -0.02 -0.00 0.16 -0.55 8.46 8.06 2gqbA11 SER 15 HA -0.03 0.19 0.39 -0.75 4.49 4.29 2gqbA11 SER 15 HB2 -0.01 0.13 -0.19 -0.04 3.95 3.84 2gqbA11 SER 15 HB3 -0.01 -0.03 -0.07 -0.04 3.93 3.78 2gqbA11 ALA 16 H -0.02 -0.14 0.16 -0.55 8.40 7.86 2gqbA11 ALA 16 HA -0.01 0.29 0.93 -0.75 4.34 4.79 2gqbA11 ALA 16 HB3 -0.01 0.03 -0.04 -0.04 1.41 1.35 2gqbA11 ALA 17 H -0.02 -0.08 0.12 -0.55 8.40 7.87 2gqbA11 ALA 17 HA -0.01 0.12 0.47 -0.75 4.34 4.16 2gqbA11 ALA 17 HB3 -0.02 0.03 0.14 -0.04 1.41 1.53 2gqbA11 ALA 18 H -0.01 0.43 0.33 -0.55 8.40 8.59 2gqbA11 ALA 18 HA -0.01 0.05 0.31 -0.75 4.34 3.93 2gqbA11 ALA 18 HB3 -0.02 0.04 0.04 -0.04 1.41 1.43 2gqbA11 SER 19 H -0.02 -0.02 -0.71 -0.55 8.46 7.16 2gqbA11 SER 19 HA -0.04 0.12 0.18 -0.75 4.49 3.99 2gqbA11 SER 19 HB2 -0.03 0.12 -0.22 -0.04 3.95 3.78 2gqbA11 SER 19 HB3 -0.03 -0.17 -0.41 -0.04 3.93 3.28 2gqbA11 PRO 20 HA -0.02 0.03 0.35 -0.51 4.44 4.30 2gqbA11 PRO 20 HB2 -0.02 -0.01 0.11 -0.04 2.28 2.32 2gqbA11 PRO 20 HB3 -0.02 -0.02 0.11 -0.04 2.02 2.05 2gqbA11 PRO 20 HG2 -0.03 0.04 0.16 -0.04 2.03 2.16 2gqbA11 PRO 20 HG3 -0.05 0.01 0.13 -0.04 2.03 2.08 2gqbA11 PRO 20 HD2 -0.05 0.08 0.12 -0.04 3.68 3.79 2gqbA11 PRO 20 HD3 -0.05 0.15 0.12 -0.04 3.65 3.83 2gqbA11 GLY 21 H -0.01 0.29 0.24 -0.55 8.43 8.40 2gqbA11 GLY 21 HA2 -0.01 0.01 0.48 -0.51 4.01 3.99 2gqbA11 GLY 21 HA3 -0.01 0.10 0.25 -0.51 4.01 3.84 2gqbA11 GLY 22 H -0.00 0.16 0.06 -0.55 8.43 8.10 2gqbA11 GLY 22 HA2 -0.00 0.11 0.63 -0.51 4.01 4.24 2gqbA11 GLY 22 HA3 -0.00 -0.00 0.38 -0.51 4.01 3.88 2gqbA11 ALA 23 H -0.00 0.44 0.08 -0.55 8.40 8.37 2gqbA11 ALA 23 HA -0.00 0.09 0.73 -0.75 4.34 4.40 2gqbA11 ALA 23 HB3 -0.00 0.03 -0.12 -0.04 1.41 1.27 2gqbA11 GLN 24 H -0.00 0.16 0.07 -0.55 8.47 8.15 2gqbA11 GLN 24 HA -0.00 0.14 0.87 -0.75 4.36 4.61 2gqbA11 GLN 24 HB2 -0.00 -0.01 0.11 -0.04 2.15 2.21 2gqbA11 GLN 24 HB3 -0.00 0.04 -0.06 -0.04 2.02 1.96 2gqbA11 GLN 24 HG2 -0.00 -0.05 -0.10 -0.04 2.40 2.20 2gqbA11 GLN 24 HG3 -0.00 -0.00 -0.02 -0.04 2.39 2.33 2gqbA11 GLN 24 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.89 2gqbA11 GLN 24 HE22 -0.00 0.01 0.00 -0.04 7.69 7.66 2gqbA11 ALA 25 H -0.00 0.16 0.12 -0.55 8.40 8.14 2gqbA11 ALA 25 HA -0.00 0.18 0.65 -0.75 4.34 4.41 2gqbA11 ALA 25 HB3 -0.00 0.01 0.05 -0.04 1.41 1.43 2gqbA11 PRO 26 HA -0.00 0.02 0.43 -0.51 4.44 4.37 2gqbA11 PRO 26 HB2 -0.00 -0.00 -0.02 -0.04 2.28 2.22 2gqbA11 PRO 26 HB3 -0.00 0.03 0.07 -0.04 2.02 2.08 2gqbA11 PRO 26 HG2 -0.00 0.01 0.17 -0.04 2.03 2.17 2gqbA11 PRO 26 HG3 -0.00 0.05 0.12 -0.04 2.03 2.15 2gqbA11 PRO 26 HD2 -0.00 0.06 0.25 -0.04 3.68 3.95 2gqbA11 PRO 26 HD3 -0.00 0.34 0.30 -0.04 3.65 4.25 2gqbA11 ALA 27 H -0.00 0.15 0.13 -0.55 8.40 8.14 2gqbA11 ALA 27 HA -0.00 0.14 0.57 -0.75 4.34 4.30 2gqbA11 ALA 27 HB3 -0.00 0.01 0.10 -0.04 1.41 1.48 2gqbA11 THR 28 H -0.00 0.41 0.04 -0.55 8.28 8.18 2gqbA11 THR 28 HA -0.00 0.02 0.46 -0.75 4.39 4.12 2gqbA11 THR 28 HB -0.00 -0.00 0.07 -0.04 4.32 4.34 2gqbA11 THR 28 HG23 -0.00 -0.02 -0.31 -0.04 1.22 0.85 2gqbA11 THR 29 H -0.00 0.22 0.21 -0.55 8.28 8.16 2gqbA11 THR 29 HA -0.00 0.15 0.88 -0.75 4.39 4.67 2gqbA11 THR 29 HB -0.00 -0.01 0.05 -0.04 4.32 4.32 2gqbA11 THR 29 HG23 -0.00 -0.01 -0.04 -0.04 1.22 1.13 2gqbA11 GLY 30 H -0.00 0.23 0.13 -0.55 8.43 8.24 2gqbA11 GLY 30 HA2 -0.00 0.01 0.23 -0.51 4.01 3.74 2gqbA11 GLY 30 HA3 -0.00 0.22 0.87 -0.51 4.01 4.59 2gqbA11 ALA 31 H -0.00 0.20 0.10 -0.55 8.40 8.15 2gqbA11 ALA 31 HA -0.00 0.12 0.92 -0.75 4.34 4.63 2gqbA11 ALA 31 HB3 -0.00 0.01 0.08 -0.04 1.41 1.45 2gqbA11 ALA 32 H -0.00 0.13 0.05 -0.55 8.40 8.03 2gqbA11 ALA 32 HA -0.00 -0.02 0.36 -0.75 4.34 3.93 2gqbA11 ALA 32 HB3 -0.00 0.05 0.06 -0.04 1.41 1.48 2gqbA11 GLY 33 H -0.00 0.16 0.06 -0.55 8.43 8.11 2gqbA11 GLY 33 HA2 -0.00 0.23 0.82 -0.51 4.01 4.55 2gqbA11 GLY 33 HA3 -0.00 0.03 0.02 -0.51 4.01 3.55 2gqbA11 THR 34 H -0.00 0.19 0.03 -0.55 8.28 7.95 2gqbA11 THR 34 HA -0.00 0.17 0.83 -0.75 4.39 4.63 2gqbA11 THR 34 HB -0.00 0.00 0.18 -0.04 4.32 4.46 2gqbA11 THR 34 HG23 -0.00 0.01 -0.10 -0.04 1.22 1.09 2gqbA11 ALA 35 H -0.00 0.25 0.05 -0.55 8.40 8.16 2gqbA11 ALA 35 HA -0.00 0.22 0.95 -0.75 4.34 4.76 2gqbA11 ALA 35 HB3 -0.00 0.01 0.04 -0.04 1.41 1.41 2gqbA11 PRO 36 HA -0.00 0.07 0.50 -0.51 4.44 4.50 2gqbA11 PRO 36 HB2 -0.00 0.03 -0.09 -0.04 2.28 2.18 2gqbA11 PRO 36 HB3 -0.00 0.01 0.03 -0.04 2.02 2.02 2gqbA11 PRO 36 HG2 -0.00 0.02 0.02 -0.04 2.03 2.04 2gqbA11 PRO 36 HG3 -0.00 0.04 0.04 -0.04 2.03 2.07 2gqbA11 PRO 36 HD2 -0.00 0.10 0.25 -0.04 3.68 3.98 2gqbA11 PRO 36 HD3 -0.00 0.26 0.16 -0.04 3.65 4.02 2gqbA11 THR 37 H -0.00 0.16 0.09 -0.55 8.28 7.98 2gqbA11 THR 37 HA -0.00 0.18 0.93 -0.75 4.39 4.75 2gqbA11 THR 37 HB -0.00 0.04 -0.01 -0.04 4.32 4.31 2gqbA11 THR 37 HG23 -0.00 -0.01 0.11 -0.04 1.22 1.27 2gqbA11 ALA 38 H -0.00 0.17 0.02 -0.55 8.40 8.04 2gqbA11 ALA 38 HA -0.00 0.16 0.71 -0.75 4.34 4.45 2gqbA11 ALA 38 HB3 -0.00 0.01 -0.00 -0.04 1.41 1.38 2gqbA11 PRO 39 HA -0.00 0.07 0.61 -0.51 4.44 4.60 2gqbA11 PRO 39 HB2 -0.00 0.02 0.04 -0.04 2.28 2.30 2gqbA11 PRO 39 HB3 -0.00 0.02 0.05 -0.04 2.02 2.05 2gqbA11 PRO 39 HG2 -0.00 0.02 0.10 -0.04 2.03 2.10 2gqbA11 PRO 39 HG3 -0.00 0.05 0.07 -0.04 2.03 2.11 2gqbA11 PRO 39 HD2 -0.00 0.09 0.21 -0.04 3.68 3.94 2gqbA11 PRO 39 HD3 -0.00 0.14 0.26 -0.04 3.65 4.01 2gqbA11 GLN 40 H -0.00 0.17 0.12 -0.55 8.47 8.21 2gqbA11 GLN 40 HA -0.00 0.21 0.72 -0.75 4.36 4.53 2gqbA11 GLN 40 HB2 -0.00 -0.03 0.15 -0.04 2.15 2.22 2gqbA11 GLN 40 HB3 -0.00 0.01 -0.08 -0.04 2.02 1.91 2gqbA11 GLN 40 HG2 -0.00 -0.01 -0.03 -0.04 2.40 2.31 2gqbA11 GLN 40 HG3 -0.00 0.04 -0.07 -0.04 2.39 2.32 2gqbA11 GLN 40 HE21 -0.00 -0.05 0.00 -0.04 6.97 6.88 2gqbA11 GLN 40 HE22 -0.00 0.06 0.02 -0.04 7.69 7.73 2gqbA11 PRO 41 HA -0.00 0.06 0.59 -0.51 4.44 4.58 2gqbA11 PRO 41 HB2 0.00 0.00 0.11 -0.04 2.28 2.35 2gqbA11 PRO 41 HB3 0.00 0.01 0.04 -0.04 2.02 2.02 2gqbA11 PRO 41 HG2 -0.00 0.01 0.10 -0.04 2.03 2.09 2gqbA11 PRO 41 HG3 -0.00 0.04 0.01 -0.04 2.03 2.04 2gqbA11 PRO 41 HD2 -0.00 0.07 0.19 -0.04 3.68 3.89 2gqbA11 PRO 41 HD3 -0.00 0.52 0.37 -0.04 3.65 4.49 2gqbA11 THR 42 H -0.00 0.21 0.10 -0.55 8.28 8.05 2gqbA11 THR 42 HA -0.00 0.11 0.49 -0.75 4.39 4.23 2gqbA11 THR 42 HB 0.00 -0.03 0.19 -0.04 4.32 4.44 2gqbA11 THR 42 HG23 -0.00 0.01 -0.09 -0.04 1.22 1.10 2gqbA11 ALA 43 H -0.00 0.37 0.28 -0.55 8.40 8.50 2gqbA11 ALA 43 HA 0.00 0.14 0.83 -0.75 4.34 4.55 2gqbA11 ALA 43 HB3 0.00 -0.01 -0.07 -0.04 1.41 1.29 2gqbA11 ALA 44 H 0.01 0.15 -0.04 -0.55 8.40 7.98 2gqbA11 ALA 44 HA 0.00 0.11 0.64 -0.75 4.34 4.34 2gqbA11 ALA 44 HB3 0.00 0.06 -0.02 -0.04 1.41 1.41 2gqbA11 PRO 45 HA 0.02 0.10 0.49 -0.51 4.44 4.53 2gqbA11 PRO 45 HB2 0.01 0.03 0.03 -0.04 2.28 2.31 2gqbA11 PRO 45 HB3 0.01 -0.00 0.10 -0.04 2.02 2.09 2gqbA11 PRO 45 HG2 0.01 0.04 0.04 -0.04 2.03 2.08 2gqbA11 PRO 45 HG3 0.01 0.02 0.05 -0.04 2.03 2.07 2gqbA11 PRO 45 HD2 0.00 0.17 0.20 -0.04 3.68 4.01 2gqbA11 PRO 45 HD3 0.01 0.09 0.05 -0.04 3.65 3.75 2gqbA11 SER 46 H 0.01 0.16 -0.15 -0.55 8.46 7.94 2gqbA11 SER 46 HA 0.04 0.26 0.76 -0.75 4.49 4.80 2gqbA11 SER 46 HB2 0.02 0.03 -0.20 -0.04 3.95 3.76 2gqbA11 SER 46 HB3 0.01 -0.06 -0.04 -0.04 3.93 3.79 2gqbA11 ILE 47 H 0.04 0.51 0.23 -0.55 8.25 8.48 2gqbA11 ILE 47 HA -0.06 0.18 0.90 -0.75 4.18 4.45 2gqbA11 ILE 47 HB -0.01 0.02 0.01 -0.04 1.89 1.86 2gqbA11 ILE 47 HG12 0.11 0.01 -0.18 -0.04 1.49 1.38 2gqbA11 ILE 47 HG13 0.20 0.01 -0.10 -0.04 1.21 1.28 2gqbA11 ILE 47 HG23 -0.59 -0.02 -0.26 -0.04 0.93 0.02 2gqbA11 ILE 47 HD13 -0.02 0.05 -0.11 -0.04 0.88 0.76 2gqbA11 ASP 48 H -0.08 0.28 0.15 -0.55 8.40 8.21 2gqbA11 ASP 48 HA -0.04 0.13 0.92 -0.75 4.63 4.89 2gqbA11 ASP 48 HB2 -0.02 0.05 0.09 -0.04 2.71 2.79 2gqbA11 ASP 48 HB3 -0.05 0.04 0.20 -0.04 2.70 2.86 2gqbA11 VAL 49 H -0.09 0.56 0.35 -0.55 8.24 8.52 2gqbA11 VAL 49 HA -0.26 0.18 0.46 -0.75 4.13 3.76 2gqbA11 VAL 49 HB -0.17 0.03 0.04 -0.04 2.12 1.98 2gqbA11 VAL 49 HG13 -0.34 -0.02 -0.01 -0.04 0.97 0.56 2gqbA11 VAL 49 HG23 -0.18 0.04 -0.06 -0.04 0.95 0.70 2gqbA11 ALA 50 H -0.05 0.16 -0.02 -0.55 8.40 7.93 2gqbA11 ALA 50 HA -0.06 0.00 0.33 -0.75 4.34 3.85 2gqbA11 ALA 50 HB3 0.18 0.03 0.12 -0.04 1.41 1.69 2gqbA11 PRO 51 HA 0.01 0.03 0.28 -0.51 4.44 4.26 2gqbA11 PRO 51 HB2 -0.03 0.14 0.00 -0.04 2.28 2.36 2gqbA11 PRO 51 HB3 -0.00 -0.01 0.08 -0.04 2.02 2.05 2gqbA11 PRO 51 HG2 -0.06 0.21 -0.03 -0.04 2.03 2.10 2gqbA11 PRO 51 HG3 -0.03 0.03 0.04 -0.04 2.03 2.03 2gqbA11 PRO 51 HD2 -0.07 0.06 -0.44 -0.04 3.68 3.20 2gqbA11 PRO 51 HD3 0.00 0.08 0.06 -0.04 3.65 3.75 2gqbA11 ILE 52 H -0.15 0.16 -0.77 -0.55 8.25 6.93 2gqbA11 ILE 52 HA -0.10 0.22 0.69 -0.75 4.18 4.23 2gqbA11 ILE 52 HB -0.24 0.05 0.16 -0.04 1.89 1.82 2gqbA11 ILE 52 HG12 -0.11 0.05 -0.04 -0.04 1.49 1.35 2gqbA11 ILE 52 HG13 -0.15 0.00 -0.01 -0.04 1.21 1.02 2gqbA11 ILE 52 HG23 -0.15 0.01 -0.07 -0.04 0.93 0.68 2gqbA11 ILE 52 HD13 -0.20 0.00 0.06 -0.04 0.88 0.71 2gqbA11 LEU 53 H -0.41 0.50 0.14 -0.55 8.37 8.05 2gqbA11 LEU 53 HA -0.27 0.15 0.36 -0.75 4.35 3.83 2gqbA11 LEU 53 HB2 -1.36 0.12 0.15 -0.04 1.64 0.51 2gqbA11 LEU 53 HB3 -1.58 -0.12 -0.04 -0.04 1.64 -0.14 2gqbA11 LEU 53 HG -0.33 0.01 -0.01 -0.04 1.64 1.27 2gqbA11 LEU 53 HD13 -0.32 0.03 -0.08 -0.04 0.93 0.52 2gqbA11 LEU 53 HD23 -0.47 -0.02 -0.03 -0.04 0.89 0.32 2gqbA11 ASP 54 H -0.10 0.61 0.05 -0.55 8.40 8.42 2gqbA11 ASP 54 HA 0.61 -0.04 0.33 -0.75 4.63 4.78 2gqbA11 ASP 54 HB2 0.55 -0.03 0.12 -0.04 2.71 3.30 2gqbA11 ASP 54 HB3 0.17 0.07 0.02 -0.04 2.70 2.92 2gqbA11 LYS 55 H 0.01 0.21 -0.52 -0.55 8.42 7.57 2gqbA11 LYS 55 HA 0.04 0.10 0.64 -0.75 4.32 4.35 2gqbA11 LYS 55 HB2 -0.01 0.18 0.02 -0.04 1.87 2.03 2gqbA11 LYS 55 HB3 0.01 -0.03 0.06 -0.04 1.79 1.79 2gqbA11 LYS 55 HG2 0.01 0.13 0.04 -0.04 1.46 1.60 2gqbA11 LYS 55 HG3 0.01 0.04 0.05 -0.04 1.46 1.52 2gqbA11 LYS 55 HD2 0.03 0.01 -0.05 -0.04 1.69 1.64 2gqbA11 LYS 55 HD3 0.06 -0.09 -0.43 -0.04 1.68 1.18 2gqbA11 LYS 55 HE2 0.05 -0.06 -0.07 -0.04 2.99 2.87 2gqbA11 LYS 55 HE3 0.03 0.04 -0.03 -0.04 2.99 2.99 2gqbA11 ALA 56 H -0.03 0.28 -0.22 -0.55 8.40 7.89 2gqbA11 ALA 56 HA -0.01 0.08 0.45 -0.75 4.34 4.10 2gqbA11 ALA 56 HB3 -0.05 0.09 0.08 -0.04 1.41 1.48 2gqbA11 VAL 57 H 0.06 0.44 -0.36 -0.55 8.24 7.82 2gqbA11 VAL 57 HA 0.07 -0.02 0.40 -0.75 4.13 3.83 2gqbA11 VAL 57 HB 0.13 0.27 0.09 -0.04 2.12 2.57 2gqbA11 VAL 57 HG13 0.07 0.04 -0.04 -0.04 0.97 1.00 2gqbA11 VAL 57 HG23 0.27 0.05 -0.03 -0.04 0.95 1.20 2gqbA11 LYS 58 H 0.05 0.27 -0.26 -0.55 8.42 7.92 2gqbA11 LYS 58 HA 0.03 0.11 0.29 -0.75 4.32 3.99 2gqbA11 LYS 58 HB2 0.02 -0.02 0.07 -0.04 1.87 1.91 2gqbA11 LYS 58 HB3 0.03 -0.06 0.07 -0.04 1.79 1.79 2gqbA11 LYS 58 HG2 0.03 0.37 0.10 -0.04 1.46 1.92 2gqbA11 LYS 58 HG3 0.02 -0.03 -0.09 -0.04 1.46 1.31 2gqbA11 LYS 58 HD2 0.04 0.08 0.12 -0.04 1.69 1.89 2gqbA11 LYS 58 HD3 0.03 -0.03 0.05 -0.04 1.68 1.69 2gqbA11 LYS 58 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.96 2gqbA11 LYS 58 HE3 0.02 -0.02 0.02 -0.04 2.99 2.97 2gqbA11 ALA 59 H 0.02 0.20 -0.48 -0.55 8.40 7.59 2gqbA11 ALA 59 HA 0.01 0.07 0.65 -0.75 4.34 4.31 2gqbA11 ALA 59 HB3 0.00 0.00 0.08 -0.04 1.41 1.45 2gqbA11 LYS 60 H 0.02 0.40 -0.18 -0.55 8.42 8.10 2gqbA11 LYS 60 HA 0.01 0.08 0.58 -0.75 4.32 4.23 2gqbA11 LYS 60 HB2 0.02 0.19 0.15 -0.04 1.87 2.19 2gqbA11 LYS 60 HB3 0.02 -0.05 0.16 -0.04 1.79 1.89 2gqbA11 LYS 60 HG2 0.02 -0.13 -0.17 -0.04 1.46 1.14 2gqbA11 LYS 60 HG3 0.02 -0.11 -0.16 -0.04 1.46 1.16 2gqbA11 LYS 60 HD2 0.01 -0.01 0.06 -0.04 1.69 1.70 2gqbA11 LYS 60 HD3 0.01 0.25 -0.03 -0.04 1.68 1.87 2gqbA11 LYS 60 HE2 0.01 0.05 -0.20 -0.04 2.99 2.81 2gqbA11 LYS 60 HE3 0.01 -0.13 -0.09 -0.04 2.99 2.74 2gqbA11 GLY 61 H 0.02 0.41 -0.08 -0.55 8.43 8.23 2gqbA11 GLY 61 HA2 0.01 0.07 0.16 -0.51 4.01 3.74 2gqbA11 GLY 61 HA3 0.01 0.11 0.75 -0.51 4.01 4.37 2gqbA11 GLU 62 H 0.02 0.10 -0.01 -0.55 8.60 8.17 2gqbA11 GLU 62 HA 0.01 0.16 0.56 -0.75 4.29 4.27 2gqbA11 GLU 62 HB2 0.01 -0.03 0.04 -0.04 2.09 2.07 2gqbA11 GLU 62 HB3 0.01 0.02 -0.02 -0.04 1.99 1.96 2gqbA11 GLU 62 HG2 0.02 0.03 -0.05 -0.04 2.34 2.29 2gqbA11 GLU 62 HG3 0.03 -0.02 -0.33 -0.04 2.34 1.98 2gqbA11 LYS 63 H 0.01 0.11 0.11 -0.55 8.42 8.10 2gqbA11 LYS 63 HA 0.02 0.12 0.64 -0.75 4.32 4.34 2gqbA11 LYS 63 HB2 0.01 -0.00 0.15 -0.04 1.87 1.98 2gqbA11 LYS 63 HB3 0.00 -0.04 0.11 -0.04 1.79 1.82 2gqbA11 LYS 63 HG2 0.01 0.04 0.03 -0.04 1.46 1.49 2gqbA11 LYS 63 HG3 -0.00 -0.03 0.01 -0.04 1.46 1.40 2gqbA11 LYS 63 HD2 0.01 0.07 0.01 -0.04 1.69 1.73 2gqbA11 LYS 63 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.61 2gqbA11 LYS 63 HE2 -0.02 -0.03 -0.09 -0.04 2.99 2.81 2gqbA11 LYS 63 HE3 -0.01 -0.06 -0.34 -0.04 2.99 2.53 2gqbA11 LEU 64 H 0.04 0.24 0.18 -0.55 8.37 8.28 2gqbA11 LEU 64 HA 0.02 0.17 0.81 -0.75 4.35 4.60 2gqbA11 LEU 64 HB2 0.10 0.05 0.02 -0.04 1.64 1.76 2gqbA11 LEU 64 HB3 0.10 -0.19 0.01 -0.04 1.64 1.51 2gqbA11 LEU 64 HG 0.04 0.15 -0.43 -0.04 1.64 1.37 2gqbA11 LEU 64 HD13 0.06 0.02 -0.06 -0.04 0.93 0.91 2gqbA11 LEU 64 HD23 0.04 0.01 -0.15 -0.04 0.89 0.74 2gqbA11 GLU 65 H 0.02 0.12 -0.02 -0.55 8.60 8.17 2gqbA11 GLU 65 HA -0.14 0.14 0.38 -0.75 4.29 3.92 2gqbA11 GLU 65 HB2 -0.21 -0.05 0.12 -0.04 2.09 1.91 2gqbA11 GLU 65 HB3 -0.11 0.24 0.12 -0.04 1.99 2.20 2gqbA11 GLU 65 HG2 -0.05 -0.02 -0.15 -0.04 2.34 2.08 2gqbA11 GLU 65 HG3 -0.11 -0.12 0.11 -0.04 2.34 2.19 2gqbA11 TRP 66 H 0.10 0.30 0.01 -0.55 7.97 7.83 2gqbA11 TRP 66 HA 0.01 0.11 0.43 -0.75 4.62 4.42 2gqbA11 TRP 66 HB2 0.07 0.07 0.07 -0.04 3.23 3.40 2gqbA11 TRP 66 HB3 0.03 0.01 0.04 -0.04 3.23 3.27 2gqbA11 TRP 66 HD1 0.01 0.06 -0.13 -0.04 7.22 7.11 2gqbA11 TRP 66 HE1 0.00 0.03 -0.13 -0.04 10.20 10.07 2gqbA11 TRP 66 HE3 0.08 0.02 -0.30 -0.04 7.59 7.35 2gqbA11 TRP 66 HZ2 0.00 0.03 0.05 -0.04 7.44 7.48 2gqbA11 TRP 66 HZ3 0.03 0.03 -0.07 -0.04 7.13 7.08 2gqbA11 TRP 66 HH2 0.01 -0.01 0.03 -0.04 7.19 7.18 2gqbA11 ARG 67 H -0.71 -0.01 -0.64 -0.55 8.46 6.55 2gqbA11 ARG 67 HA -0.21 0.11 0.35 -0.75 4.34 3.83 2gqbA11 ARG 67 HB2 -0.32 0.10 -0.05 -0.04 1.90 1.58 2gqbA11 ARG 67 HB3 -0.90 -0.01 -0.00 -0.04 1.80 0.84 2gqbA11 ARG 67 HG2 -0.36 -0.03 -0.11 -0.04 1.67 1.13 2gqbA11 ARG 67 HG3 -0.33 0.07 -0.07 -0.04 1.67 1.29 2gqbA11 ARG 67 HD2 -1.15 -0.20 -0.05 -0.04 3.22 1.79 2gqbA11 ARG 67 HD3 -0.43 0.07 0.01 -0.04 3.22 2.83 2gqbA11 THR 68 H -0.24 0.24 -0.29 -0.55 8.28 7.45 2gqbA11 THR 68 HA -0.29 0.25 0.91 -0.75 4.39 4.51 2gqbA11 THR 68 HB -0.15 -0.03 -0.01 -0.04 4.32 4.09 2gqbA11 THR 68 HG23 -0.13 0.00 -0.17 -0.04 1.22 0.88 2gqbA11 SER 69 H -0.21 0.30 0.19 -0.55 8.46 8.19 2gqbA11 SER 69 HA -0.16 0.16 0.57 -0.75 4.49 4.31 2gqbA11 SER 69 HB2 -0.03 -0.05 0.07 -0.04 3.95 3.90 2gqbA11 SER 69 HB3 -0.02 -0.10 0.04 -0.04 3.93 3.81 2gqbA11 ILE 70 H 0.01 0.21 0.24 -0.55 8.25 8.16 2gqbA11 ILE 70 HA 0.28 0.25 0.71 -0.75 4.18 4.66 2gqbA11 ILE 70 HB 0.21 0.09 0.04 -0.04 1.89 2.20 2gqbA11 ILE 70 HG12 0.01 0.09 -0.34 -0.04 1.49 1.21 2gqbA11 ILE 70 HG13 0.07 -0.07 -0.21 -0.04 1.21 0.97 2gqbA11 ILE 70 HG23 0.06 0.00 0.03 -0.04 0.93 0.98 2gqbA11 ILE 70 HD13 0.10 0.02 0.06 -0.04 0.88 1.01 2gqbA11 VAL 71 H 0.05 0.12 0.10 -0.55 8.24 7.96 2gqbA11 VAL 71 HA 0.05 0.10 0.42 -0.75 4.13 3.94 2gqbA11 VAL 71 HB 0.04 0.01 0.02 -0.04 2.12 2.15 2gqbA11 VAL 71 HG13 0.04 0.02 0.02 -0.04 0.97 1.00 2gqbA11 VAL 71 HG23 0.05 0.01 0.05 -0.04 0.95 1.02 2gqbA11 ASP 72 H 0.06 -0.05 -0.69 -0.55 8.40 7.17 2gqbA11 ASP 72 HA 0.06 0.13 0.25 -0.75 4.63 4.32 2gqbA11 ASP 72 HB2 0.04 -0.07 -0.07 -0.04 2.71 2.57 2gqbA11 ASP 72 HB3 0.12 0.18 -0.01 -0.04 2.70 2.96 2gqbA11 LEU 73 H 0.16 0.31 -0.10 -0.55 8.37 8.19 2gqbA11 LEU 73 HA 0.10 0.07 0.27 -0.75 4.35 4.03 2gqbA11 LEU 73 HB2 0.04 0.04 0.03 -0.04 1.64 1.70 2gqbA11 LEU 73 HB3 0.28 -0.05 0.12 -0.04 1.64 1.94 2gqbA11 LEU 73 HG 0.18 0.01 0.17 -0.04 1.64 1.97 2gqbA11 LEU 73 HD13 0.08 0.00 -0.18 -0.04 0.93 0.78 2gqbA11 LEU 73 HD23 0.30 0.04 0.06 -0.04 0.89 1.26 2gqbA11 MET 74 H 0.08 0.26 -0.56 -0.55 8.47 7.70 2gqbA11 MET 74 HA 0.03 0.04 0.35 -0.75 4.52 4.19 2gqbA11 MET 74 HB2 0.05 0.07 0.04 -0.04 2.15 2.27 2gqbA11 MET 74 HB3 0.04 0.09 0.11 -0.04 2.03 2.23 2gqbA11 MET 74 HG2 0.02 -0.01 -0.27 -0.04 2.63 2.33 2gqbA11 MET 74 HG3 0.02 -0.02 -0.04 -0.04 2.56 2.48 2gqbA11 MET 74 HE3 0.04 -0.00 -0.00 -0.04 2.10 2.09 2gqbA11 LYS 75 H 0.04 0.47 -0.08 -0.55 8.42 8.30 2gqbA11 LYS 75 HA 0.02 0.10 0.48 -0.75 4.32 4.17 2gqbA11 LYS 75 HB2 0.02 0.06 -0.02 -0.04 1.87 1.89 2gqbA11 LYS 75 HB3 0.02 -0.10 0.04 -0.04 1.79 1.71 2gqbA11 LYS 75 HG2 0.04 0.29 0.22 -0.04 1.46 1.97 2gqbA11 LYS 75 HG3 0.03 0.05 -0.07 -0.04 1.46 1.42 2gqbA11 LYS 75 HD2 0.02 0.02 -0.08 -0.04 1.69 1.62 2gqbA11 LYS 75 HD3 0.03 -0.05 -0.03 -0.04 1.68 1.59 2gqbA11 LYS 75 HE2 0.03 -0.10 -0.17 -0.04 2.99 2.72 2gqbA11 LYS 75 HE3 0.03 0.00 -0.07 -0.04 2.99 2.91 2gqbA11 ALA 76 H 0.04 0.32 -0.33 -0.55 8.40 7.88 2gqbA11 ALA 76 HA 0.02 0.04 0.19 -0.75 4.34 3.84 2gqbA11 ALA 76 HB3 0.03 0.00 -0.05 -0.04 1.41 1.35 2gqbA11 LEU 77 H -0.01 0.30 -0.33 -0.55 8.37 7.79 2gqbA11 LEU 77 HA -0.03 0.08 0.49 -0.75 4.35 4.13 2gqbA11 LEU 77 HB2 -0.01 0.02 0.19 -0.04 1.64 1.80 2gqbA11 LEU 77 HB3 -0.02 0.00 0.02 -0.04 1.64 1.60 2gqbA11 LEU 77 HG -0.03 0.06 0.06 -0.04 1.64 1.69 2gqbA11 LEU 77 HD13 -0.07 -0.01 -0.07 -0.04 0.93 0.75 2gqbA11 LEU 77 HD23 -0.07 -0.02 -0.02 -0.04 0.89 0.74 2gqbA11 ASP 78 H -0.00 0.04 0.06 -0.55 8.40 7.94 2gqbA11 ASP 78 HA -0.00 0.18 0.28 -0.75 4.63 4.33 2gqbA11 ASP 78 HB2 -0.01 0.30 -0.12 -0.04 2.71 2.84 2gqbA11 ASP 78 HB3 -0.01 -0.10 -0.07 -0.04 2.70 2.47 2gqbA11 ILE 79 H 0.00 0.29 0.22 -0.55 8.25 8.21 2gqbA11 ILE 79 HA -0.00 0.16 0.78 -0.75 4.18 4.36 2gqbA11 ILE 79 HB 0.01 0.04 -0.28 -0.04 1.89 1.62 2gqbA11 ILE 79 HG12 -0.00 0.05 0.02 -0.04 1.49 1.52 2gqbA11 ILE 79 HG13 -0.00 -0.07 -0.01 -0.04 1.21 1.09 2gqbA11 ILE 79 HG23 0.00 -0.12 -0.06 -0.04 0.93 0.72 2gqbA11 ILE 79 HD13 -0.01 0.03 -0.17 -0.04 0.88 0.69 2gqbA11 ASP 80 H -0.00 0.14 0.16 -0.55 8.40 8.16 2gqbA11 ASP 80 HA 0.00 0.20 0.23 -0.75 4.63 4.31 2gqbA11 ASP 80 HB2 0.00 -0.19 0.11 -0.04 2.71 2.59 2gqbA11 ASP 80 HB3 0.00 0.03 0.09 -0.04 2.70 2.78 2gqbA11 SER 81 H 0.01 -0.00 -0.45 -0.55 8.46 7.48 2gqbA11 SER 81 HA 0.02 -0.07 0.22 -0.75 4.49 3.91 2gqbA11 SER 81 HB2 0.03 -0.06 0.18 -0.04 3.95 4.05 2gqbA11 SER 81 HB3 0.02 0.01 -0.03 -0.04 3.93 3.90 2gqbA11 SER 82 H 0.01 -0.12 -0.58 -0.55 8.46 7.23 2gqbA11 SER 82 HA 0.02 0.28 0.54 -0.75 4.49 4.57 2gqbA11 SER 82 HB2 0.01 0.21 -0.00 -0.04 3.95 4.13 2gqbA11 SER 82 HB3 0.01 -0.14 0.01 -0.04 3.93 3.77 2gqbA11 LEU 83 H 0.02 0.22 0.12 -0.55 8.37 8.19 2gqbA11 LEU 83 HA 0.03 0.11 0.33 -0.75 4.35 4.07 2gqbA11 LEU 83 HB2 0.02 0.06 0.15 -0.04 1.64 1.83 2gqbA11 LEU 83 HB3 0.02 -0.03 0.11 -0.04 1.64 1.69 2gqbA11 LEU 83 HG 0.02 0.05 0.01 -0.04 1.64 1.68 2gqbA11 LEU 83 HD13 0.02 0.00 -0.19 -0.04 0.93 0.72 2gqbA11 LEU 83 HD23 0.04 0.00 0.02 -0.04 0.89 0.92 2gqbA11 SER 84 H 0.01 0.10 -0.16 -0.55 8.46 7.86 2gqbA11 SER 84 HA 0.00 0.12 0.29 -0.75 4.49 4.15 2gqbA11 SER 84 HB2 -0.00 -0.06 0.03 -0.04 3.95 3.88 2gqbA11 SER 84 HB3 -0.01 0.11 0.03 -0.04 3.93 4.02 2gqbA11 ALA 85 H 0.01 0.06 -0.39 -0.55 8.40 7.53 2gqbA11 ALA 85 HA -0.00 0.12 0.27 -0.75 4.34 3.97 2gqbA11 ALA 85 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 2gqbA11 ARG 86 H 0.03 0.51 -0.09 -0.55 8.46 8.35 2gqbA11 ARG 86 HA 0.06 -0.01 0.31 -0.75 4.34 3.94 2gqbA11 ARG 86 HB2 0.08 -0.02 0.00 -0.04 1.90 1.92 2gqbA11 ARG 86 HB3 0.05 -0.02 0.02 -0.04 1.80 1.82 2gqbA11 ARG 86 HG2 0.04 0.32 -0.06 -0.04 1.67 1.93 2gqbA11 ARG 86 HG3 0.06 0.05 -0.08 -0.04 1.67 1.67 2gqbA11 ARG 86 HD2 0.06 -0.04 -0.07 -0.04 3.22 3.12 2gqbA11 ARG 86 HD3 0.04 0.03 -0.08 -0.04 3.22 3.16 2gqbA11 LYS 87 H 0.05 0.38 -0.52 -0.55 8.42 7.78 2gqbA11 LYS 87 HA 0.13 0.03 0.48 -0.75 4.32 4.22 2gqbA11 LYS 87 HB2 0.04 0.06 0.08 -0.04 1.87 2.01 2gqbA11 LYS 87 HB3 0.00 0.11 0.15 -0.04 1.79 2.01 2gqbA11 LYS 87 HG2 -0.04 -0.03 -0.04 -0.04 1.46 1.31 2gqbA11 LYS 87 HG3 -0.12 -0.00 -0.15 -0.04 1.46 1.15 2gqbA11 LYS 87 HD2 -0.13 0.01 -0.00 -0.04 1.69 1.53 2gqbA11 LYS 87 HD3 0.12 -0.03 0.07 -0.04 1.68 1.80 2gqbA11 LYS 87 HE2 0.09 0.01 -0.01 -0.04 2.99 3.04 2gqbA11 LYS 87 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.96 2gqbA11 GLU 88 H 0.01 0.55 0.06 -0.55 8.60 8.67 2gqbA11 GLU 88 HA -0.02 0.03 0.35 -0.75 4.29 3.89 2gqbA11 GLU 88 HB2 -0.03 0.19 0.13 -0.04 2.09 2.34 2gqbA11 GLU 88 HB3 -0.03 -0.04 0.15 -0.04 1.99 2.04 2gqbA11 GLU 88 HG2 -0.01 0.12 0.31 -0.04 2.34 2.73 2gqbA11 GLU 88 HG3 -0.03 -0.02 0.00 -0.04 2.34 2.25 2gqbA11 LEU 89 H 0.04 0.54 -0.08 -0.55 8.37 8.32 2gqbA11 LEU 89 HA 0.05 -0.01 0.49 -0.75 4.35 4.12 2gqbA11 LEU 89 HB2 0.03 0.00 0.10 -0.04 1.64 1.73 2gqbA11 LEU 89 HB3 0.07 0.06 0.08 -0.04 1.64 1.81 2gqbA11 LEU 89 HG 0.07 0.03 -0.19 -0.04 1.64 1.51 2gqbA11 LEU 89 HD13 0.18 -0.02 0.07 -0.04 0.93 1.11 2gqbA11 LEU 89 HD23 0.05 -0.00 -0.09 -0.04 0.89 0.81 2gqbA11 ALA 90 H 0.14 0.38 -0.28 -0.55 8.40 8.09 2gqbA11 ALA 90 HA 0.20 0.01 0.48 -0.75 4.34 4.28 2gqbA11 ALA 90 HB3 0.38 0.04 0.12 -0.04 1.41 1.91 2gqbA11 LYS 91 H 0.12 0.40 -0.22 -0.55 8.42 8.17 2gqbA11 LYS 91 HA 0.13 0.01 0.24 -0.75 4.32 3.94 2gqbA11 LYS 91 HB2 -0.01 0.12 0.20 -0.04 1.87 2.14 2gqbA11 LYS 91 HB3 -0.03 -0.01 -0.03 -0.04 1.79 1.68 2gqbA11 LYS 91 HG2 -0.31 -0.03 -0.01 -0.04 1.46 1.07 2gqbA11 LYS 91 HG3 -0.36 0.05 0.05 -0.04 1.46 1.16 2gqbA11 LYS 91 HD2 -0.26 -0.06 -0.09 -0.04 1.69 1.23 2gqbA11 LYS 91 HD3 -0.12 -0.03 -0.47 -0.04 1.68 1.02 2gqbA11 LYS 91 HE2 -0.06 0.07 -0.01 -0.04 2.99 2.96 2gqbA11 LYS 91 HE3 -0.10 -0.02 -0.03 -0.04 2.99 2.80 2gqbA11 GLU 92 H 0.11 0.52 -0.22 -0.55 8.60 8.47 2gqbA11 GLU 92 HA 0.11 0.05 0.35 -0.75 4.29 4.04 2gqbA11 GLU 92 HB2 0.34 0.04 0.09 -0.04 2.09 2.51 2gqbA11 GLU 92 HB3 0.29 -0.06 0.02 -0.04 1.99 2.20 2gqbA11 GLU 92 HG2 0.03 0.51 0.12 -0.04 2.34 2.96 2gqbA11 GLU 92 HG3 -0.11 -0.23 -0.09 -0.04 2.34 1.87 2gqbA11 LEU 93 H 0.19 0.21 -0.39 -0.55 8.37 7.83 2gqbA11 LEU 93 HA 0.10 0.12 0.61 -0.75 4.35 4.42 2gqbA11 LEU 93 HB2 0.18 0.00 0.15 -0.04 1.64 1.94 2gqbA11 LEU 93 HB3 0.10 -0.05 0.05 -0.04 1.64 1.70 2gqbA11 LEU 93 HG 0.10 0.17 0.05 -0.04 1.64 1.92 2gqbA11 LEU 93 HD13 -0.34 -0.05 -0.04 -0.04 0.93 0.45 2gqbA11 LEU 93 HD23 -0.21 0.01 -0.11 -0.04 0.89 0.54 2gqbA11 GLY 94 H 0.25 0.46 -0.03 -0.55 8.43 8.57 2gqbA11 GLY 94 HA2 0.15 0.10 0.29 -0.51 4.01 4.04 2gqbA11 GLY 94 HA3 0.20 0.06 0.61 -0.51 4.01 4.37 2gqbA11 TYR 95 H 0.41 0.28 0.12 -0.55 8.29 8.55 2gqbA11 TYR 95 HA 0.19 -0.05 0.16 -0.75 4.56 4.10 2gqbA11 TYR 95 HB2 0.10 -0.04 -0.37 -0.04 3.06 2.71 2gqbA11 TYR 95 HB3 0.06 0.23 0.05 -0.04 2.98 3.29 2gqbA11 TYR 95 HD2 0.07 -0.01 0.00 -0.04 7.15 7.17 2gqbA11 TYR 95 HE2 0.04 -0.01 0.04 -0.04 6.85 6.88 2gqbA11 SER 96 H 0.06 0.04 -0.61 -0.55 8.46 7.41 2gqbA11 SER 96 HA -0.12 0.14 0.59 -0.75 4.49 4.35 2gqbA11 SER 96 HB2 -0.02 0.13 -0.04 -0.04 3.95 3.98 2gqbA11 SER 96 HB3 -0.16 -0.03 0.11 -0.04 3.93 3.82 2gqbA11 GLY 97 H -0.24 0.45 0.16 -0.55 8.43 8.24 2gqbA11 GLY 97 HA2 -0.33 0.03 0.59 -0.51 4.01 3.79 2gqbA11 GLY 97 HA3 -0.27 0.04 0.21 -0.51 4.01 3.49 2gqbA11 ASP 98 H -0.16 0.01 0.03 -0.55 8.40 7.74 2gqbA11 ASP 98 HA -0.09 0.21 0.69 -0.75 4.63 4.69 2gqbA11 ASP 98 HB2 -0.09 0.17 -0.15 -0.04 2.71 2.60 2gqbA11 ASP 98 HB3 -0.09 -0.10 0.06 -0.04 2.70 2.53 2gqbA11 MET 99 H -0.09 0.21 0.15 -0.55 8.47 8.19 2gqbA11 MET 99 HA -0.04 0.14 0.33 -0.75 4.52 4.20 2gqbA11 MET 99 HB2 -0.04 0.07 0.14 -0.04 2.15 2.27 2gqbA11 MET 99 HB3 -0.05 0.04 0.12 -0.04 2.03 2.10 2gqbA11 MET 99 HG2 -0.09 -0.11 0.07 -0.04 2.63 2.46 2gqbA11 MET 99 HG3 -0.07 0.05 -0.20 -0.04 2.56 2.29 2gqbA11 MET 99 HE3 -0.03 0.01 0.00 -0.04 2.10 2.04 2gqbA11 ASN 100 H -0.08 -0.11 -0.63 -0.55 8.53 7.15 2gqbA11 ASN 100 HA -0.03 0.19 0.61 -0.75 4.76 4.78 2gqbA11 ASN 100 HB2 -0.01 -0.08 -0.05 -0.04 2.88 2.69 2gqbA11 ASN 100 HB3 -0.09 0.05 -0.00 -0.04 2.79 2.71 2gqbA11 ASN 100 HD21 0.02 0.04 -0.41 -0.04 7.03 6.63 2gqbA11 ASN 100 HD22 -0.04 -0.02 -0.20 -0.04 7.74 7.44 2gqbA11 ASP 101 H -0.04 0.41 -0.26 -0.55 8.40 7.97 2gqbA11 ASP 101 HA -0.01 0.15 0.31 -0.75 4.63 4.33 2gqbA11 ASP 101 HB2 -0.01 0.13 -0.10 -0.04 2.71 2.69 2gqbA11 ASP 101 HB3 0.00 0.13 0.01 -0.04 2.70 2.80 2gqbA11 SER 102 H 0.01 0.21 0.15 -0.55 8.46 8.28 2gqbA11 SER 102 HA 0.03 0.12 0.51 -0.75 4.49 4.40 2gqbA11 SER 102 HB2 0.02 0.02 0.08 -0.04 3.95 4.02 2gqbA11 SER 102 HB3 0.02 0.04 0.09 -0.04 3.93 4.04 2gqbA11 ALA 103 H 0.02 0.05 -0.18 -0.55 8.40 7.73 2gqbA11 ALA 103 HA 0.02 0.09 0.40 -0.75 4.34 4.10 2gqbA11 ALA 103 HB3 0.02 0.04 0.13 -0.04 1.41 1.55 2gqbA11 SER 104 H 0.03 0.57 0.08 -0.55 8.46 8.60 2gqbA11 SER 104 HA 0.08 0.05 0.43 -0.75 4.49 4.29 2gqbA11 SER 104 HB2 0.03 0.11 0.18 -0.04 3.95 4.23 2gqbA11 SER 104 HB3 0.07 -0.05 0.18 -0.04 3.93 4.09 2gqbA11 MET 105 H 0.07 0.21 -0.95 -0.55 8.47 7.26 2gqbA11 MET 105 HA 0.25 0.03 0.47 -0.75 4.52 4.52 2gqbA11 MET 105 HB2 0.06 0.22 0.01 -0.04 2.15 2.41 2gqbA11 MET 105 HB3 0.09 0.14 0.06 -0.04 2.03 2.28 2gqbA11 MET 105 HG2 0.09 0.01 -0.06 -0.04 2.63 2.63 2gqbA11 MET 105 HG3 0.18 -0.05 -0.13 -0.04 2.56 2.53 2gqbA11 MET 105 HE3 0.19 0.00 -0.07 -0.04 2.10 2.18 2gqbA11 ASN 106 H 0.09 0.49 -0.11 -0.55 8.53 8.45 2gqbA11 ASN 106 HA 0.09 -0.00 0.54 -0.75 4.76 4.63 2gqbA11 ASN 106 HB2 0.05 0.03 0.16 -0.04 2.88 3.08 2gqbA11 ASN 106 HB3 0.04 0.20 0.19 -0.04 2.79 3.18 2gqbA11 ASN 106 HD21 -0.01 0.10 0.01 -0.04 7.03 7.10 2gqbA11 ASN 106 HD22 -0.04 -0.09 -0.02 -0.04 7.74 7.55 2gqbA11 ILE 107 H 0.11 0.19 -0.24 -0.55 8.25 7.75 2gqbA11 ILE 107 HA 0.10 0.16 0.44 -0.75 4.18 4.13 2gqbA11 ILE 107 HB 0.13 0.01 0.19 -0.04 1.89 2.18 2gqbA11 ILE 107 HG12 0.04 0.04 0.02 -0.04 1.49 1.56 2gqbA11 ILE 107 HG13 0.06 0.11 0.10 -0.04 1.21 1.44 2gqbA11 ILE 107 HG23 0.11 0.02 -0.05 -0.04 0.93 0.96 2gqbA11 ILE 107 HD13 0.04 -0.01 -0.03 -0.04 0.88 0.84 2gqbA11 TRP 108 H 0.30 0.69 -0.00 -0.55 7.97 8.41 2gqbA11 TRP 108 HA 0.04 0.05 0.41 -0.75 4.62 4.37 2gqbA11 TRP 108 HB2 0.02 0.01 0.14 -0.04 3.23 3.36 2gqbA11 TRP 108 HB3 0.02 0.07 0.21 -0.04 3.23 3.49 2gqbA11 TRP 108 HD1 0.01 0.00 0.03 -0.04 7.22 7.23 2gqbA11 TRP 108 HE1 0.00 0.04 -0.02 -0.04 10.20 10.18 2gqbA11 TRP 108 HE3 0.02 0.04 0.03 -0.04 7.59 7.63 2gqbA11 TRP 108 HZ2 0.02 0.08 -0.08 -0.04 7.44 7.42 2gqbA11 TRP 108 HZ3 0.02 -0.02 -0.07 -0.04 7.13 7.02 2gqbA11 TRP 108 HH2 0.05 -0.12 -0.07 -0.04 7.19 7.01 2gqbA11 LEU 109 H 0.17 0.47 -0.16 -0.55 8.37 8.30 2gqbA11 LEU 109 HA -1.02 0.02 0.31 -0.75 4.35 2.90 2gqbA11 LEU 109 HB2 0.03 0.15 0.16 -0.04 1.64 1.94 2gqbA11 LEU 109 HB3 -0.00 0.00 0.09 -0.04 1.64 1.69 2gqbA11 LEU 109 HG -0.12 -0.06 -0.07 -0.04 1.64 1.35 2gqbA11 LEU 109 HD13 -0.24 -0.00 -0.04 -0.04 0.93 0.61 2gqbA11 LEU 109 HD23 0.06 -0.02 -0.05 -0.04 0.89 0.84 2gqbA11 HIS 110 H 0.05 0.34 -0.56 -0.55 8.41 7.70 2gqbA11 HIS 110 HA -0.04 -0.08 0.34 -0.75 4.63 4.10 2gqbA11 HIS 110 HB2 0.01 -0.02 0.17 -0.04 3.26 3.38 2gqbA11 HIS 110 HB3 0.00 0.23 0.18 -0.04 3.20 3.57 2gqbA11 HIS 110 HD2 0.07 -0.14 -0.27 -0.04 6.97 6.58 2gqbA11 HIS 110 HE1 0.03 0.17 -0.18 -0.04 7.75 7.72 2gqbA11 LYS 111 H -0.09 0.45 -0.19 -0.55 8.42 8.03 2gqbA11 LYS 111 HA -0.20 0.06 0.58 -0.75 4.32 4.00 2gqbA11 LYS 111 HB2 -0.05 0.09 0.17 -0.04 1.87 2.04 2gqbA11 LYS 111 HB3 -0.04 -0.08 0.09 -0.04 1.79 1.72 2gqbA11 LYS 111 HG2 0.05 -0.06 0.03 -0.04 1.46 1.44 2gqbA11 LYS 111 HG3 0.08 0.34 0.13 -0.04 1.46 1.97 2gqbA11 LYS 111 HD2 0.07 -0.35 0.08 -0.04 1.69 1.45 2gqbA11 LYS 111 HD3 0.11 0.14 0.02 -0.04 1.68 1.91 2gqbA11 LYS 111 HE2 0.14 0.01 -0.00 -0.04 2.99 3.09 2gqbA11 LYS 111 HE3 0.07 -0.01 0.03 -0.04 2.99 3.04 2gqbA11 GLN 112 H -0.41 0.60 0.06 -0.55 8.47 8.18 2gqbA11 GLN 112 HA -0.21 0.06 0.36 -0.75 4.36 3.82 2gqbA11 GLN 112 HB2 -0.98 0.10 0.10 -0.04 2.15 1.33 2gqbA11 GLN 112 HB3 -0.63 0.00 0.03 -0.04 2.02 1.38 2gqbA11 GLN 112 HG2 -0.18 0.01 -0.00 -0.04 2.40 2.19 2gqbA11 GLN 112 HG3 -0.19 0.01 0.03 -0.04 2.39 2.20 2gqbA11 GLN 112 HE21 -0.09 -0.01 0.06 -0.04 6.97 6.89 2gqbA11 GLN 112 HE22 0.03 0.00 -0.00 -0.04 7.69 7.68 2gqbA11 VAL 113 H -0.29 0.56 -0.12 -0.55 8.24 7.84 2gqbA11 VAL 113 HA -0.21 0.06 0.47 -0.75 4.13 3.69 2gqbA11 VAL 113 HB -0.08 0.12 0.08 -0.04 2.12 2.20 2gqbA11 VAL 113 HG13 0.08 -0.03 -0.09 -0.04 0.97 0.89 2gqbA11 VAL 113 HG23 -0.07 0.01 0.03 -0.04 0.95 0.88 2gqbA11 MET 114 H -0.18 0.31 -0.41 -0.55 8.47 7.64 2gqbA11 MET 114 HA -0.06 -0.01 0.38 -0.75 4.52 4.09 2gqbA11 MET 114 HB2 -0.28 0.42 0.28 -0.04 2.15 2.53 2gqbA11 MET 114 HB3 -0.14 0.06 0.12 -0.04 2.03 2.02 2gqbA11 MET 114 HG2 -0.08 -0.01 0.02 -0.04 2.63 2.52 2gqbA11 MET 114 HG3 -0.02 -0.11 0.07 -0.04 2.56 2.47 2gqbA11 MET 114 HE3 0.19 -0.01 -0.03 -0.04 2.10 2.21 2gqbA11 SER 115 H -0.14 0.47 -0.34 -0.55 8.46 7.90 2gqbA11 SER 115 HA -0.07 0.01 0.45 -0.75 4.49 4.13 2gqbA11 SER 115 HB2 -0.09 -0.00 0.12 -0.04 3.95 3.94 2gqbA11 SER 115 HB3 -0.14 0.24 0.13 -0.04 3.93 4.12 2gqbA11 LYS 116 H -0.17 0.31 -0.51 -0.55 8.42 7.49 2gqbA11 LYS 116 HA -0.17 0.14 0.58 -0.75 4.32 4.11 2gqbA11 LYS 116 HB2 -0.33 0.05 0.05 -0.04 1.87 1.60 2gqbA11 LYS 116 HB3 -0.48 -0.05 0.07 -0.04 1.79 1.29 2gqbA11 LYS 116 HG2 -0.42 0.27 0.13 -0.04 1.46 1.40 2gqbA11 LYS 116 HG3 -1.24 -0.11 0.00 -0.04 1.46 0.07 2gqbA11 LYS 116 HD2 -0.47 -0.02 -0.03 -0.04 1.69 1.13 2gqbA11 LYS 116 HD3 -0.26 0.02 -0.21 -0.04 1.68 1.19 2gqbA11 LYS 116 HE2 -0.24 0.04 -0.02 -0.04 2.99 2.74 2gqbA11 LYS 116 HE3 -0.39 -0.03 -0.04 -0.04 2.99 2.49 2gqbA11 LEU 117 H -0.05 0.16 -0.55 -0.55 8.37 7.38 2gqbA11 LEU 117 HA 0.06 0.19 0.69 -0.75 4.35 4.54 2gqbA11 LEU 117 HB2 0.03 0.11 0.08 -0.04 1.64 1.82 2gqbA11 LEU 117 HB3 0.04 -0.06 0.23 -0.04 1.64 1.81 2gqbA11 LEU 117 HG 0.10 0.03 -0.00 -0.04 1.64 1.73 2gqbA11 LEU 117 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.82 2gqbA11 LEU 117 HD23 0.20 -0.01 -0.12 -0.04 0.89 0.93 2gqbA11 VAL 118 H 0.03 0.59 0.26 -0.55 8.24 8.56 2gqbA11 VAL 118 HA 0.20 0.04 0.30 -0.75 4.13 3.92 2gqbA11 VAL 118 HB 0.07 0.16 0.07 -0.04 2.12 2.38 2gqbA11 VAL 118 HG13 0.06 -0.02 -0.01 -0.04 0.97 0.96 2gqbA11 VAL 118 HG23 0.02 0.09 -0.02 -0.04 0.95 1.00 2gqbA11 ALA 119 H -0.01 0.21 -0.34 -0.55 8.40 7.71 2gqbA11 ALA 119 HA -0.00 0.08 0.47 -0.75 4.34 4.14 2gqbA11 ALA 119 HB3 -0.04 0.04 0.11 -0.04 1.41 1.49 2gqbA11 ASN 120 H -0.05 0.24 -0.80 -0.55 8.53 7.37 2gqbA11 ASN 120 HA -0.16 0.11 0.59 -0.75 4.76 4.55 2gqbA11 ASN 120 HB2 -0.81 0.14 0.07 -0.04 2.88 2.23 2gqbA11 ASN 120 HB3 -0.76 -0.04 0.12 -0.04 2.79 2.07 2gqbA11 ASN 120 HD21 -0.17 -0.01 0.04 -0.04 7.03 6.85 2gqbA11 ASN 120 HD22 -0.47 -0.06 0.04 -0.04 7.74 7.21 2gqbA11 GLY 121 H 0.04 0.25 -0.32 -0.55 8.43 7.85 2gqbA11 GLY 121 HA2 0.06 0.01 0.24 -0.51 4.01 3.81 2gqbA11 GLY 121 HA3 0.10 0.21 0.93 -0.51 4.01 4.75 2gqbA11 GLY 122 H 0.21 0.33 0.25 -0.55 8.43 8.68 2gqbA11 GLY 122 HA2 0.08 0.29 0.92 -0.51 4.01 4.79 2gqbA11 GLY 122 HA3 0.16 -0.09 0.35 -0.51 4.01 3.91 2gqbA11 LYS 123 H 0.00 0.86 0.46 -0.55 8.42 9.18 2gqbA11 LYS 123 HA 0.04 0.17 0.88 -0.75 4.32 4.66 2gqbA11 LYS 123 HB2 0.02 0.04 -0.01 -0.04 1.87 1.88 2gqbA11 LYS 123 HB3 0.02 -0.11 0.05 -0.04 1.79 1.70 2gqbA11 LYS 123 HG2 0.03 0.05 0.04 -0.04 1.46 1.54 2gqbA11 LYS 123 HG3 0.02 -0.01 -0.04 -0.04 1.46 1.40 2gqbA11 LYS 123 HD2 0.03 -0.09 -0.19 -0.04 1.69 1.40 2gqbA11 LYS 123 HD3 0.05 0.07 -0.13 -0.04 1.68 1.63 2gqbA11 LYS 123 HE2 0.03 -0.02 -0.05 -0.04 2.99 2.91 2gqbA11 LYS 123 HE3 0.04 -0.02 -0.08 -0.04 2.99 2.88 2gqbA11 LEU 124 H 0.06 0.29 0.19 -0.55 8.37 8.37 2gqbA11 LEU 124 HA 0.13 0.07 0.91 -0.75 4.35 4.70 2gqbA11 LEU 124 HB2 0.27 0.03 0.09 -0.04 1.64 1.99 2gqbA11 LEU 124 HB3 0.14 -0.04 -0.11 -0.04 1.64 1.59 2gqbA11 LEU 124 HG 0.13 -0.05 -0.08 -0.04 1.64 1.61 2gqbA11 LEU 124 HD13 0.07 -0.02 -0.05 -0.04 0.93 0.89 2gqbA11 LEU 124 HD23 0.09 0.03 -0.13 -0.04 0.89 0.83 2gqbA11 PRO 125 HA 0.06 0.15 0.54 -0.51 4.44 4.68 2gqbA11 PRO 125 HB2 0.01 -0.02 -0.00 -0.04 2.28 2.24 2gqbA11 PRO 125 HB3 0.06 0.07 0.13 -0.04 2.02 2.23 2gqbA11 PRO 125 HG2 0.10 -0.01 0.11 -0.04 2.03 2.19 2gqbA11 PRO 125 HG3 0.18 0.05 0.09 -0.04 2.03 2.31 2gqbA11 PRO 125 HD2 0.39 0.07 0.27 -0.04 3.68 4.38 2gqbA11 PRO 125 HD3 0.20 0.12 0.17 -0.04 3.65 4.10 2gqbA11 PRO 126 HA 0.06 0.18 0.28 -0.51 4.44 4.45 2gqbA11 PRO 126 HB2 0.04 0.04 0.21 -0.04 2.28 2.52 2gqbA11 PRO 126 HB3 0.04 0.04 0.16 -0.04 2.02 2.22 2gqbA11 PRO 126 HG2 0.01 0.02 0.00 -0.04 2.03 2.03 2gqbA11 PRO 126 HG3 0.02 0.04 0.09 -0.04 2.03 2.14 2gqbA11 PRO 126 HD2 0.02 0.05 0.19 -0.04 3.68 3.90 2gqbA11 PRO 126 HD3 0.04 0.17 0.24 -0.04 3.65 4.05 2gqbA11 GLU 127 H 0.01 0.26 -0.92 -0.55 8.60 7.41 2gqbA11 GLU 127 HA -0.05 0.18 0.79 -0.75 4.29 4.45 2gqbA11 GLU 127 HB2 -0.11 -0.03 -0.03 -0.04 2.09 1.88 2gqbA11 GLU 127 HB3 -0.11 -0.01 0.03 -0.04 1.99 1.87 2gqbA11 GLU 127 HG2 -0.05 -0.07 -0.18 -0.04 2.34 2.00 2gqbA11 GLU 127 HG3 -0.09 -0.03 -0.05 -0.04 2.34 2.12 2gqbA11 ILE 128 H 0.05 0.29 0.14 -0.55 8.25 8.19 2gqbA11 ILE 128 HA 0.09 0.21 0.76 -0.75 4.18 4.49 2gqbA11 ILE 128 HB 0.14 0.04 0.05 -0.04 1.89 2.08 2gqbA11 ILE 128 HG12 0.35 -0.03 -0.03 -0.04 1.49 1.74 2gqbA11 ILE 128 HG13 0.05 0.15 -0.03 -0.04 1.21 1.33 2gqbA11 ILE 128 HG23 0.09 0.00 -0.03 -0.04 0.93 0.96 2gqbA11 ILE 128 HD13 -0.06 -0.07 0.01 -0.04 0.88 0.72 2gqbA11 LYS 129 H 0.07 0.09 0.06 -0.55 8.42 8.08 2gqbA11 LYS 129 HA 0.03 -0.11 0.38 -0.75 4.32 3.87 2gqbA11 LYS 129 HB2 0.03 -0.06 -0.12 -0.04 1.87 1.68 2gqbA11 LYS 129 HB3 0.06 0.33 0.30 -0.04 1.79 2.43 2gqbA11 LYS 129 HG2 0.01 -0.01 -0.27 -0.04 1.46 1.15 2gqbA11 LYS 129 HG3 -0.00 -0.05 -0.03 -0.04 1.46 1.34 2gqbA11 LYS 129 HD2 -0.01 -0.02 -0.05 -0.04 1.69 1.57 2gqbA11 LYS 129 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.60 2gqbA11 LYS 129 HE2 0.04 0.10 0.02 -0.04 2.99 3.11 2gqbA11 LYS 129 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.92 2gqbA11 HIS 130 H 0.09 0.05 0.02 -0.55 8.41 8.03 2gqbA11 HIS 130 HA 0.02 0.15 0.27 -0.75 4.63 4.32 2gqbA11 HIS 130 HB2 0.03 0.05 -0.59 -0.04 3.26 2.71 2gqbA11 HIS 130 HB3 0.03 -0.05 -0.03 -0.04 3.20 3.11 2gqbA11 HIS 130 HD2 0.02 -0.07 0.00 -0.04 6.97 6.88 2gqbA11 HIS 130 HE1 0.01 0.00 0.01 -0.04 7.75 7.72