============================================================================= 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 -17.770 -7.465 -4.070 -99.200 -91.000 PHE 12 1.000 -7.350 -1.490 -4.639 -99.200 -91.000 TRP 66 1.040 -1.970 -12.256 2.470 -99.200 -91.000 TRP6 66 1.020 -1.582 -11.858 0.174 -99.200 -91.000 TYR 95 0.840 -25.910 -19.053 -0.510 -99.200 -91.000 TRP 108 1.040 -17.638 -20.074 -6.499 -99.200 -91.000 TRP6 108 1.020 -18.872 -18.353 -5.454 -99.200 -91.000 HIS 110 0.900 -8.005 -16.800 -2.180 -99.200 -91.000 HIS 130 0.900 -9.325 -19.389 -10.893 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gqbA1 MET 1 HA -0.05 0.04 0.11 -0.75 4.52 3.85 2gqbA1 MET 1 HB2 -0.05 -0.07 -0.12 -0.04 2.15 1.86 2gqbA1 MET 1 HB3 -0.08 -0.07 0.01 -0.04 2.03 1.85 2gqbA1 MET 1 HG2 -0.04 0.05 0.00 -0.04 2.63 2.61 2gqbA1 MET 1 HG3 -0.03 -0.02 -0.01 -0.04 2.56 2.46 2gqbA1 MET 1 HE3 -0.04 0.01 -0.03 -0.04 2.10 2.00 2gqbA1 SER 2 H -0.16 0.19 -0.05 -0.55 8.46 7.89 2gqbA1 SER 2 HA -0.30 0.23 0.93 -0.75 4.49 4.60 2gqbA1 SER 2 HB2 -1.47 -0.07 0.06 -0.04 3.95 2.43 2gqbA1 SER 2 HB3 -0.32 0.15 -0.04 -0.04 3.93 3.68 2gqbA1 ILE 3 H -0.16 0.30 0.01 -0.55 8.25 7.84 2gqbA1 ILE 3 HA -0.10 0.10 0.25 -0.75 4.18 3.69 2gqbA1 ILE 3 HB 0.03 0.02 0.06 -0.04 1.89 1.97 2gqbA1 ILE 3 HG12 -0.03 0.03 -0.05 -0.04 1.49 1.40 2gqbA1 ILE 3 HG13 -0.02 0.05 0.02 -0.04 1.21 1.22 2gqbA1 ILE 3 HG23 0.02 0.01 -0.05 -0.04 0.93 0.87 2gqbA1 ILE 3 HD13 0.03 -0.01 -0.01 -0.04 0.88 0.85 2gqbA1 PHE 4 H -0.26 0.14 -0.22 -0.55 8.34 7.44 2gqbA1 PHE 4 HA 0.01 0.07 0.43 -0.75 4.62 4.38 2gqbA1 PHE 4 HB2 -0.00 0.14 0.00 -0.04 3.15 3.24 2gqbA1 PHE 4 HB3 -0.00 -0.03 0.08 -0.04 3.06 3.07 2gqbA1 PHE 4 HD2 -0.00 0.03 -0.15 -0.04 7.28 7.12 2gqbA1 PHE 4 HE2 0.01 0.05 -0.06 -0.04 7.38 7.34 2gqbA1 PHE 4 HZ 0.01 0.08 -0.04 -0.04 7.32 7.33 2gqbA1 GLY 5 H -0.58 0.29 -0.42 -0.55 8.43 7.18 2gqbA1 GLY 5 HA2 0.03 0.19 0.74 -0.51 4.01 4.46 2gqbA1 GLY 5 HA3 -0.15 0.06 0.29 -0.51 4.01 3.70 2gqbA1 LYS 6 H -0.11 0.13 -0.30 -0.55 8.42 7.58 2gqbA1 LYS 6 HA -0.04 0.18 0.68 -0.75 4.32 4.38 2gqbA1 LYS 6 HB2 -0.06 -0.05 0.15 -0.04 1.87 1.88 2gqbA1 LYS 6 HB3 -0.03 0.05 -0.01 -0.04 1.79 1.76 2gqbA1 LYS 6 HG2 -0.06 0.06 -0.06 -0.04 1.46 1.35 2gqbA1 LYS 6 HG3 -0.12 0.10 -0.20 -0.04 1.46 1.20 2gqbA1 LYS 6 HD2 -0.08 -0.05 -0.21 -0.04 1.69 1.31 2gqbA1 LYS 6 HD3 -0.09 -0.15 -0.38 -0.04 1.68 1.02 2gqbA1 LYS 6 HE2 -0.03 0.02 -0.06 -0.04 2.99 2.87 2gqbA1 LYS 6 HE3 -0.03 0.08 -0.06 -0.04 2.99 2.94 2gqbA1 ILE 7 H 0.00 0.56 0.07 -0.55 8.25 8.34 2gqbA1 ILE 7 HA 0.01 0.18 0.46 -0.75 4.18 4.07 2gqbA1 ILE 7 HB 0.01 -0.01 0.01 -0.04 1.89 1.86 2gqbA1 ILE 7 HG12 0.06 0.19 0.18 -0.04 1.49 1.88 2gqbA1 ILE 7 HG13 0.07 0.05 -0.08 -0.04 1.21 1.22 2gqbA1 ILE 7 HG23 0.02 0.02 -0.02 -0.04 0.93 0.90 2gqbA1 ILE 7 HD13 0.07 -0.02 -0.09 -0.04 0.88 0.79 2gqbA1 MET 8 H 0.07 0.21 -0.37 -0.55 8.47 7.84 2gqbA1 MET 8 HA 0.20 -0.01 0.33 -0.75 4.52 4.29 2gqbA1 MET 8 HB2 0.36 0.01 0.10 -0.04 2.15 2.58 2gqbA1 MET 8 HB3 0.20 0.12 0.15 -0.04 2.03 2.46 2gqbA1 MET 8 HG2 0.04 0.06 0.11 -0.04 2.63 2.81 2gqbA1 MET 8 HG3 0.05 -0.08 -0.10 -0.04 2.56 2.39 2gqbA1 MET 8 HE3 -0.03 0.06 0.03 -0.04 2.10 2.13 2gqbA1 SER 9 H 0.05 0.20 -0.80 -0.55 8.46 7.35 2gqbA1 SER 9 HA 0.06 0.10 0.26 -0.75 4.49 4.15 2gqbA1 SER 9 HB2 0.01 0.08 0.06 -0.04 3.95 4.06 2gqbA1 SER 9 HB3 0.01 0.13 -0.03 -0.04 3.93 4.00 2gqbA1 ALA 10 H 0.03 0.24 -0.56 -0.55 8.40 7.57 2gqbA1 ALA 10 HA 0.00 0.23 0.85 -0.75 4.34 4.66 2gqbA1 ALA 10 HB3 -0.02 0.03 0.04 -0.04 1.41 1.42 2gqbA1 ILE 11 H -0.00 0.28 0.03 -0.55 8.25 8.00 2gqbA1 ILE 11 HA -0.17 0.04 0.35 -0.75 4.18 3.65 2gqbA1 ILE 11 HB -0.12 0.02 0.11 -0.04 1.89 1.86 2gqbA1 ILE 11 HG12 -0.18 -0.04 -0.03 -0.04 1.49 1.19 2gqbA1 ILE 11 HG13 -0.07 0.22 0.03 -0.04 1.21 1.35 2gqbA1 ILE 11 HG23 -0.53 -0.01 -0.12 -0.04 0.93 0.23 2gqbA1 ILE 11 HD13 -0.09 -0.03 -0.11 -0.04 0.88 0.61 2gqbA1 PHE 12 H 0.18 0.64 -0.09 -0.55 8.34 8.52 2gqbA1 PHE 12 HA -0.03 0.12 0.61 -0.75 4.62 4.56 2gqbA1 PHE 12 HB2 -0.01 0.13 0.06 -0.04 3.15 3.28 2gqbA1 PHE 12 HB3 -0.01 0.00 0.15 -0.04 3.06 3.15 2gqbA1 PHE 12 HD2 -0.02 0.07 0.04 -0.04 7.28 7.33 2gqbA1 PHE 12 HE2 -0.01 -0.03 -0.22 -0.04 7.38 7.08 2gqbA1 PHE 12 HZ -0.01 -0.06 -0.08 -0.04 7.32 7.13 2gqbA1 GLY 13 H 0.01 0.28 -1.17 -0.55 8.43 7.00 2gqbA1 GLY 13 HA2 0.04 0.19 0.75 -0.51 4.01 4.49 2gqbA1 GLY 13 HA3 0.03 0.15 0.20 -0.51 4.01 3.87 2gqbA1 ASP 14 H -0.01 0.19 -0.28 -0.55 8.40 7.75 2gqbA1 ASP 14 HA -0.02 0.03 0.71 -0.75 4.63 4.60 2gqbA1 ASP 14 HB2 -0.06 0.11 0.11 -0.04 2.71 2.83 2gqbA1 ASP 14 HB3 -0.03 0.08 0.16 -0.04 2.70 2.86 2gqbA1 SER 15 H -0.01 0.24 0.26 -0.55 8.46 8.40 2gqbA1 SER 15 HA -0.00 0.21 0.75 -0.75 4.49 4.69 2gqbA1 SER 15 HB2 -0.00 0.04 0.01 -0.04 3.95 3.96 2gqbA1 SER 15 HB3 -0.00 -0.01 0.14 -0.04 3.93 4.02 2gqbA1 ALA 16 H -0.01 0.03 0.13 -0.55 8.40 8.00 2gqbA1 ALA 16 HA -0.01 0.22 0.58 -0.75 4.34 4.38 2gqbA1 ALA 16 HB3 -0.01 0.01 0.11 -0.04 1.41 1.49 2gqbA1 ALA 17 H -0.01 0.02 -0.70 -0.55 8.40 7.16 2gqbA1 ALA 17 HA -0.01 0.05 0.10 -0.75 4.34 3.72 2gqbA1 ALA 17 HB3 -0.00 0.08 0.01 -0.04 1.41 1.45 2gqbA1 ALA 18 H -0.01 -0.13 -0.33 -0.55 8.40 7.38 2gqbA1 ALA 18 HA -0.01 0.19 0.69 -0.75 4.34 4.45 2gqbA1 ALA 18 HB3 -0.02 -0.01 0.04 -0.04 1.41 1.38 2gqbA1 SER 19 H -0.03 -0.02 0.03 -0.55 8.46 7.90 2gqbA1 SER 19 HA -0.04 0.06 0.26 -0.75 4.49 4.02 2gqbA1 SER 19 HB2 -0.01 0.16 -0.37 -0.04 3.95 3.69 2gqbA1 SER 19 HB3 -0.02 0.10 0.04 -0.04 3.93 4.01 2gqbA1 PRO 20 HA -0.01 0.03 0.71 -0.51 4.44 4.66 2gqbA1 PRO 20 HB2 -0.01 0.06 0.18 -0.04 2.28 2.48 2gqbA1 PRO 20 HB3 -0.01 -0.03 0.12 -0.04 2.02 2.06 2gqbA1 PRO 20 HG2 -0.02 0.03 0.14 -0.04 2.03 2.14 2gqbA1 PRO 20 HG3 -0.04 0.06 0.11 -0.04 2.03 2.12 2gqbA1 PRO 20 HD2 -0.02 0.17 0.18 -0.04 3.68 3.97 2gqbA1 PRO 20 HD3 -0.04 0.09 0.14 -0.04 3.65 3.80 2gqbA1 GLY 21 H -0.01 0.22 0.16 -0.55 8.43 8.25 2gqbA1 GLY 21 HA2 -0.00 0.01 0.31 -0.51 4.01 3.82 2gqbA1 GLY 21 HA3 -0.00 0.05 0.33 -0.51 4.01 3.88 2gqbA1 GLY 22 H -0.01 0.21 -0.10 -0.55 8.43 7.99 2gqbA1 GLY 22 HA2 -0.00 0.14 0.85 -0.51 4.01 4.49 2gqbA1 GLY 22 HA3 -0.01 0.03 0.13 -0.51 4.01 3.66 2gqbA1 ALA 23 H -0.01 -0.10 0.13 -0.55 8.40 7.88 2gqbA1 ALA 23 HA -0.01 0.15 0.56 -0.75 4.34 4.30 2gqbA1 ALA 23 HB3 -0.01 -0.03 0.12 -0.04 1.41 1.46 2gqbA1 GLN 24 H -0.00 0.14 0.23 -0.55 8.47 8.29 2gqbA1 GLN 24 HA -0.00 0.17 0.82 -0.75 4.36 4.60 2gqbA1 GLN 24 HB2 -0.00 -0.04 0.08 -0.04 2.15 2.15 2gqbA1 GLN 24 HB3 -0.00 0.09 -0.01 -0.04 2.02 2.06 2gqbA1 GLN 24 HG2 -0.00 0.03 0.10 -0.04 2.40 2.49 2gqbA1 GLN 24 HG3 -0.00 -0.04 -0.24 -0.04 2.39 2.07 2gqbA1 GLN 24 HE21 -0.00 0.02 -0.00 -0.04 6.97 6.94 2gqbA1 GLN 24 HE22 -0.00 -0.03 -0.02 -0.04 7.69 7.59 2gqbA1 ALA 25 H -0.00 0.14 0.13 -0.55 8.40 8.12 2gqbA1 ALA 25 HA -0.00 0.21 0.91 -0.75 4.34 4.71 2gqbA1 ALA 25 HB3 0.00 -0.00 0.06 -0.04 1.41 1.43 2gqbA1 PRO 26 HA -0.00 0.04 0.39 -0.51 4.44 4.36 2gqbA1 PRO 26 HB2 -0.00 -0.02 -0.04 -0.04 2.28 2.18 2gqbA1 PRO 26 HB3 -0.00 0.03 0.08 -0.04 2.02 2.09 2gqbA1 PRO 26 HG2 -0.00 0.01 0.07 -0.04 2.03 2.07 2gqbA1 PRO 26 HG3 -0.00 0.07 0.07 -0.04 2.03 2.12 2gqbA1 PRO 26 HD2 -0.00 0.06 0.20 -0.04 3.68 3.90 2gqbA1 PRO 26 HD3 -0.00 0.27 0.29 -0.04 3.65 4.17 2gqbA1 ALA 27 H -0.00 0.19 0.19 -0.55 8.40 8.24 2gqbA1 ALA 27 HA -0.00 0.13 0.84 -0.75 4.34 4.56 2gqbA1 ALA 27 HB3 -0.00 0.03 0.00 -0.04 1.41 1.40 2gqbA1 THR 28 H 0.00 0.11 0.15 -0.55 8.28 7.99 2gqbA1 THR 28 HA -0.00 0.07 0.61 -0.75 4.39 4.32 2gqbA1 THR 28 HB 0.00 -0.00 0.12 -0.04 4.32 4.40 2gqbA1 THR 28 HG23 0.00 -0.01 0.02 -0.04 1.22 1.19 2gqbA1 THR 29 H -0.00 0.09 0.18 -0.55 8.28 8.01 2gqbA1 THR 29 HA -0.00 0.26 0.91 -0.75 4.39 4.80 2gqbA1 THR 29 HB -0.00 0.11 -0.03 -0.04 4.32 4.35 2gqbA1 THR 29 HG23 -0.00 0.00 -0.02 -0.04 1.22 1.16 2gqbA1 GLY 30 H -0.00 0.30 0.04 -0.55 8.43 8.22 2gqbA1 GLY 30 HA2 -0.00 0.07 0.36 -0.51 4.01 3.93 2gqbA1 GLY 30 HA3 -0.00 0.18 0.96 -0.51 4.01 4.63 2gqbA1 ALA 31 H 0.00 0.23 -0.02 -0.55 8.40 8.06 2gqbA1 ALA 31 HA 0.00 0.20 0.73 -0.75 4.34 4.51 2gqbA1 ALA 31 HB3 0.00 0.02 0.06 -0.04 1.41 1.44 2gqbA1 ALA 32 H -0.00 0.00 -0.36 -0.55 8.40 7.49 2gqbA1 ALA 32 HA 0.00 0.05 0.50 -0.75 4.34 4.13 2gqbA1 ALA 32 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 2gqbA1 GLY 33 H 0.00 0.32 0.26 -0.55 8.43 8.47 2gqbA1 GLY 33 HA2 -0.00 0.22 0.68 -0.51 4.01 4.40 2gqbA1 GLY 33 HA3 -0.00 0.03 0.28 -0.51 4.01 3.81 2gqbA1 THR 34 H 0.00 -0.01 0.09 -0.55 8.28 7.81 2gqbA1 THR 34 HA 0.00 0.10 0.55 -0.75 4.39 4.29 2gqbA1 THR 34 HB 0.00 0.03 0.09 -0.04 4.32 4.40 2gqbA1 THR 34 HG23 0.00 0.00 0.03 -0.04 1.22 1.21 2gqbA1 ALA 35 H 0.00 0.40 0.18 -0.55 8.40 8.43 2gqbA1 ALA 35 HA 0.00 0.04 0.36 -0.75 4.34 3.98 2gqbA1 ALA 35 HB3 0.00 0.05 -0.08 -0.04 1.41 1.34 2gqbA1 PRO 36 HA 0.00 0.02 0.43 -0.51 4.44 4.38 2gqbA1 PRO 36 HB2 0.00 0.02 -0.00 -0.04 2.28 2.26 2gqbA1 PRO 36 HB3 0.00 0.02 0.07 -0.04 2.02 2.07 2gqbA1 PRO 36 HG2 0.00 0.05 0.07 -0.04 2.03 2.11 2gqbA1 PRO 36 HG3 0.00 0.02 0.06 -0.04 2.03 2.07 2gqbA1 PRO 36 HD2 0.00 0.14 0.18 -0.04 3.68 3.96 2gqbA1 PRO 36 HD3 0.00 0.10 0.15 -0.04 3.65 3.86 2gqbA1 THR 37 H 0.00 0.13 0.07 -0.55 8.28 7.93 2gqbA1 THR 37 HA -0.00 0.22 0.88 -0.75 4.39 4.73 2gqbA1 THR 37 HB -0.00 -0.01 0.15 -0.04 4.32 4.42 2gqbA1 THR 37 HG23 -0.00 0.04 -0.10 -0.04 1.22 1.12 2gqbA1 ALA 38 H 0.00 0.22 -0.25 -0.55 8.40 7.82 2gqbA1 ALA 38 HA 0.00 0.23 0.79 -0.75 4.34 4.61 2gqbA1 ALA 38 HB3 0.00 -0.00 0.03 -0.04 1.41 1.40 2gqbA1 PRO 39 HA -0.00 0.10 0.48 -0.51 4.44 4.51 2gqbA1 PRO 39 HB2 -0.00 0.02 0.09 -0.04 2.28 2.34 2gqbA1 PRO 39 HB3 -0.00 0.05 0.02 -0.04 2.02 2.05 2gqbA1 PRO 39 HG2 -0.00 0.03 0.02 -0.04 2.03 2.04 2gqbA1 PRO 39 HG3 -0.00 0.03 -0.05 -0.04 2.03 1.97 2gqbA1 PRO 39 HD2 0.00 0.11 0.03 -0.04 3.68 3.78 2gqbA1 PRO 39 HD3 0.00 0.16 -0.51 -0.04 3.65 3.26 2gqbA1 GLN 40 H 0.00 0.27 0.21 -0.55 8.47 8.40 2gqbA1 GLN 40 HA 0.00 0.17 0.87 -0.75 4.36 4.65 2gqbA1 GLN 40 HB2 0.00 0.04 0.04 -0.04 2.15 2.19 2gqbA1 GLN 40 HB3 0.00 -0.03 0.04 -0.04 2.02 1.98 2gqbA1 GLN 40 HG2 0.00 0.04 0.16 -0.04 2.40 2.56 2gqbA1 GLN 40 HG3 0.00 0.03 0.04 -0.04 2.39 2.41 2gqbA1 GLN 40 HE21 0.00 0.02 0.04 -0.04 6.97 6.99 2gqbA1 GLN 40 HE22 0.00 -0.04 0.02 -0.04 7.69 7.63 2gqbA1 PRO 41 HA 0.00 0.02 0.28 -0.51 4.44 4.23 2gqbA1 PRO 41 HB2 0.00 -0.03 -0.05 -0.04 2.28 2.16 2gqbA1 PRO 41 HB3 0.00 0.04 0.01 -0.04 2.02 2.03 2gqbA1 PRO 41 HG2 0.00 -0.00 0.06 -0.04 2.03 2.05 2gqbA1 PRO 41 HG3 0.00 0.07 0.05 -0.04 2.03 2.11 2gqbA1 PRO 41 HD2 0.00 0.05 0.18 -0.04 3.68 3.87 2gqbA1 PRO 41 HD3 0.00 0.29 0.29 -0.04 3.65 4.19 2gqbA1 THR 42 H 0.00 0.13 0.11 -0.55 8.28 7.97 2gqbA1 THR 42 HA 0.00 0.13 0.89 -0.75 4.39 4.66 2gqbA1 THR 42 HB -0.00 -0.05 0.16 -0.04 4.32 4.39 2gqbA1 THR 42 HG23 -0.00 0.03 -0.07 -0.04 1.22 1.13 2gqbA1 ALA 43 H 0.00 0.17 0.10 -0.55 8.40 8.12 2gqbA1 ALA 43 HA 0.01 0.11 0.54 -0.75 4.34 4.25 2gqbA1 ALA 43 HB3 0.01 -0.01 0.03 -0.04 1.41 1.40 2gqbA1 ALA 44 H 0.01 0.13 -0.02 -0.55 8.40 7.97 2gqbA1 ALA 44 HA 0.01 0.13 0.79 -0.75 4.34 4.51 2gqbA1 ALA 44 HB3 0.01 0.07 -0.01 -0.04 1.41 1.44 2gqbA1 PRO 45 HA 0.03 0.13 0.62 -0.51 4.44 4.71 2gqbA1 PRO 45 HB2 0.02 0.04 0.03 -0.04 2.28 2.32 2gqbA1 PRO 45 HB3 0.01 0.00 0.10 -0.04 2.02 2.09 2gqbA1 PRO 45 HG2 0.01 0.04 0.01 -0.04 2.03 2.05 2gqbA1 PRO 45 HG3 0.01 0.03 0.02 -0.04 2.03 2.05 2gqbA1 PRO 45 HD2 0.01 0.16 0.16 -0.04 3.68 3.96 2gqbA1 PRO 45 HD3 0.01 0.07 -0.08 -0.04 3.65 3.62 2gqbA1 SER 46 H 0.02 0.09 -0.15 -0.55 8.46 7.87 2gqbA1 SER 46 HA 0.04 0.33 0.92 -0.75 4.49 5.03 2gqbA1 SER 46 HB2 0.02 0.00 -0.04 -0.04 3.95 3.89 2gqbA1 SER 46 HB3 0.01 -0.04 0.07 -0.04 3.93 3.93 2gqbA1 ILE 47 H 0.04 0.73 0.15 -0.55 8.25 8.62 2gqbA1 ILE 47 HA -0.05 0.17 0.86 -0.75 4.18 4.41 2gqbA1 ILE 47 HB -0.07 -0.03 -0.07 -0.04 1.89 1.67 2gqbA1 ILE 47 HG12 0.13 0.07 -0.28 -0.04 1.49 1.36 2gqbA1 ILE 47 HG13 0.29 0.01 -0.12 -0.04 1.21 1.35 2gqbA1 ILE 47 HG23 -0.51 -0.03 -0.23 -0.04 0.93 0.13 2gqbA1 ILE 47 HD13 0.01 0.03 -0.11 -0.04 0.88 0.78 2gqbA1 ASP 48 H -0.06 0.29 0.07 -0.55 8.40 8.15 2gqbA1 ASP 48 HA -0.04 0.10 0.54 -0.75 4.63 4.48 2gqbA1 ASP 48 HB2 -0.02 0.10 0.13 -0.04 2.71 2.87 2gqbA1 ASP 48 HB3 -0.04 -0.03 0.17 -0.04 2.70 2.77 2gqbA1 VAL 49 H -0.08 0.78 0.49 -0.55 8.24 8.88 2gqbA1 VAL 49 HA -0.26 0.12 0.31 -0.75 4.13 3.55 2gqbA1 VAL 49 HB -0.16 0.03 0.10 -0.04 2.12 2.04 2gqbA1 VAL 49 HG13 -0.40 -0.03 0.02 -0.04 0.97 0.52 2gqbA1 VAL 49 HG23 -0.20 0.05 0.05 -0.04 0.95 0.81 2gqbA1 ALA 50 H -0.03 0.18 -0.15 -0.55 8.40 7.86 2gqbA1 ALA 50 HA 0.10 0.00 0.40 -0.75 4.34 4.08 2gqbA1 ALA 50 HB3 0.18 0.03 0.10 -0.04 1.41 1.68 2gqbA1 PRO 51 HA 0.00 0.05 0.36 -0.51 4.44 4.35 2gqbA1 PRO 51 HB2 -0.02 0.10 0.07 -0.04 2.28 2.38 2gqbA1 PRO 51 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 2gqbA1 PRO 51 HG2 -0.05 0.18 -0.11 -0.04 2.03 2.01 2gqbA1 PRO 51 HG3 -0.01 0.01 0.05 -0.04 2.03 2.04 2gqbA1 PRO 51 HD2 -0.05 0.21 -0.37 -0.04 3.68 3.43 2gqbA1 PRO 51 HD3 0.01 0.06 0.05 -0.04 3.65 3.74 2gqbA1 ILE 52 H -0.17 0.17 -1.17 -0.55 8.25 6.54 2gqbA1 ILE 52 HA -0.12 0.21 0.89 -0.75 4.18 4.41 2gqbA1 ILE 52 HB -0.28 0.09 0.19 -0.04 1.89 1.85 2gqbA1 ILE 52 HG12 -0.13 -0.02 -0.07 -0.04 1.49 1.23 2gqbA1 ILE 52 HG13 -0.15 0.10 -0.17 -0.04 1.21 0.96 2gqbA1 ILE 52 HG23 -0.18 -0.01 -0.08 -0.04 0.93 0.61 2gqbA1 ILE 52 HD13 -0.23 0.00 -0.06 -0.04 0.88 0.55 2gqbA1 LEU 53 H -0.47 0.65 0.25 -0.55 8.37 8.26 2gqbA1 LEU 53 HA -0.34 0.11 0.41 -0.75 4.35 3.77 2gqbA1 LEU 53 HB2 -2.00 0.05 0.15 -0.04 1.64 -0.20 2gqbA1 LEU 53 HB3 -1.22 -0.08 0.03 -0.04 1.64 0.33 2gqbA1 LEU 53 HG -0.66 0.12 0.08 -0.04 1.64 1.13 2gqbA1 LEU 53 HD13 -0.69 -0.02 -0.03 -0.04 0.93 0.15 2gqbA1 LEU 53 HD23 -0.28 0.00 -0.07 -0.04 0.89 0.51 2gqbA1 ASP 54 H -0.16 0.55 0.14 -0.55 8.40 8.38 2gqbA1 ASP 54 HA 0.35 -0.01 0.39 -0.75 4.63 4.61 2gqbA1 ASP 54 HB2 0.12 0.14 0.10 -0.04 2.71 3.03 2gqbA1 ASP 54 HB3 0.15 0.02 -0.03 -0.04 2.70 2.80 2gqbA1 LYS 55 H -0.04 0.12 -0.73 -0.55 8.42 7.21 2gqbA1 LYS 55 HA 0.01 0.13 0.56 -0.75 4.32 4.27 2gqbA1 LYS 55 HB2 -0.04 0.13 -0.04 -0.04 1.87 1.89 2gqbA1 LYS 55 HB3 -0.01 0.01 -0.01 -0.04 1.79 1.74 2gqbA1 LYS 55 HG2 -0.02 -0.15 -0.29 -0.04 1.46 0.96 2gqbA1 LYS 55 HG3 -0.02 0.14 -0.01 -0.04 1.46 1.53 2gqbA1 LYS 55 HD2 0.01 0.04 -0.06 -0.04 1.69 1.64 2gqbA1 LYS 55 HD3 0.02 -0.04 -0.35 -0.04 1.68 1.28 2gqbA1 LYS 55 HE2 0.04 -0.10 -0.10 -0.04 2.99 2.79 2gqbA1 LYS 55 HE3 0.01 0.07 -0.00 -0.04 2.99 3.02 2gqbA1 ALA 56 H -0.08 0.43 -0.03 -0.55 8.40 8.17 2gqbA1 ALA 56 HA -0.03 0.08 0.38 -0.75 4.34 4.01 2gqbA1 ALA 56 HB3 -0.09 0.03 0.05 -0.04 1.41 1.36 2gqbA1 VAL 57 H -0.01 0.64 -0.21 -0.55 8.24 8.11 2gqbA1 VAL 57 HA 0.04 0.02 0.42 -0.75 4.13 3.86 2gqbA1 VAL 57 HB 0.13 0.12 0.09 -0.04 2.12 2.43 2gqbA1 VAL 57 HG13 0.10 0.04 -0.04 -0.04 0.97 1.03 2gqbA1 VAL 57 HG23 0.21 0.01 -0.04 -0.04 0.95 1.09 2gqbA1 LYS 58 H 0.04 0.27 -0.32 -0.55 8.42 7.86 2gqbA1 LYS 58 HA 0.03 0.09 0.30 -0.75 4.32 3.98 2gqbA1 LYS 58 HB2 0.02 -0.01 0.05 -0.04 1.87 1.89 2gqbA1 LYS 58 HB3 0.04 -0.06 0.04 -0.04 1.79 1.76 2gqbA1 LYS 58 HG2 0.02 0.21 0.11 -0.04 1.46 1.76 2gqbA1 LYS 58 HG3 0.02 -0.01 -0.13 -0.04 1.46 1.30 2gqbA1 LYS 58 HD2 0.04 0.17 0.10 -0.04 1.69 1.96 2gqbA1 LYS 58 HD3 0.02 -0.05 0.01 -0.04 1.68 1.62 2gqbA1 LYS 58 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 2gqbA1 LYS 58 HE3 0.03 -0.03 0.00 -0.04 2.99 2.95 2gqbA1 ALA 59 H 0.01 0.22 -0.49 -0.55 8.40 7.58 2gqbA1 ALA 59 HA 0.00 0.06 0.64 -0.75 4.34 4.29 2gqbA1 ALA 59 HB3 -0.01 0.02 0.08 -0.04 1.41 1.46 2gqbA1 LYS 60 H 0.01 0.39 -0.19 -0.55 8.42 8.07 2gqbA1 LYS 60 HA 0.01 0.04 0.48 -0.75 4.32 4.10 2gqbA1 LYS 60 HB2 0.01 0.14 0.25 -0.04 1.87 2.23 2gqbA1 LYS 60 HB3 0.02 0.13 0.22 -0.04 1.79 2.11 2gqbA1 LYS 60 HG2 0.02 -0.10 -0.11 -0.04 1.46 1.23 2gqbA1 LYS 60 HG3 0.02 -0.12 -0.13 -0.04 1.46 1.18 2gqbA1 LYS 60 HD2 0.01 -0.01 0.13 -0.04 1.69 1.78 2gqbA1 LYS 60 HD3 0.01 0.17 0.11 -0.04 1.68 1.93 2gqbA1 LYS 60 HE2 0.01 -0.06 0.04 -0.04 2.99 2.93 2gqbA1 LYS 60 HE3 0.01 0.18 0.08 -0.04 2.99 3.22 2gqbA1 GLY 61 H 0.02 0.30 -0.26 -0.55 8.43 7.93 2gqbA1 GLY 61 HA2 0.01 0.08 0.18 -0.51 4.01 3.77 2gqbA1 GLY 61 HA3 0.01 0.12 0.78 -0.51 4.01 4.41 2gqbA1 GLU 62 H 0.02 0.16 -0.03 -0.55 8.60 8.20 2gqbA1 GLU 62 HA 0.02 0.17 0.82 -0.75 4.29 4.55 2gqbA1 GLU 62 HB2 0.02 0.01 -0.01 -0.04 2.09 2.07 2gqbA1 GLU 62 HB3 0.02 0.02 -0.04 -0.04 1.99 1.94 2gqbA1 GLU 62 HG2 0.02 0.03 -0.03 -0.04 2.34 2.32 2gqbA1 GLU 62 HG3 0.03 -0.03 -0.21 -0.04 2.34 2.09 2gqbA1 LYS 63 H 0.02 0.12 0.13 -0.55 8.42 8.14 2gqbA1 LYS 63 HA 0.04 0.10 0.56 -0.75 4.32 4.27 2gqbA1 LYS 63 HB2 0.02 0.03 0.11 -0.04 1.87 1.99 2gqbA1 LYS 63 HB3 0.02 -0.03 0.10 -0.04 1.79 1.83 2gqbA1 LYS 63 HG2 0.03 0.03 0.04 -0.04 1.46 1.52 2gqbA1 LYS 63 HG3 0.02 -0.01 0.00 -0.04 1.46 1.43 2gqbA1 LYS 63 HD2 0.01 -0.07 -0.14 -0.04 1.69 1.45 2gqbA1 LYS 63 HD3 0.03 0.11 -0.31 -0.04 1.68 1.47 2gqbA1 LYS 63 HE2 0.05 -0.00 0.06 -0.04 2.99 3.06 2gqbA1 LYS 63 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.94 2gqbA1 LEU 64 H 0.07 0.19 0.17 -0.55 8.37 8.26 2gqbA1 LEU 64 HA 0.03 0.20 0.83 -0.75 4.35 4.66 2gqbA1 LEU 64 HB2 0.12 -0.01 -0.08 -0.04 1.64 1.64 2gqbA1 LEU 64 HB3 0.08 -0.18 0.01 -0.04 1.64 1.51 2gqbA1 LEU 64 HG 0.05 0.24 -0.40 -0.04 1.64 1.49 2gqbA1 LEU 64 HD13 0.06 0.01 -0.02 -0.04 0.93 0.94 2gqbA1 LEU 64 HD23 0.04 0.02 -0.19 -0.04 0.89 0.71 2gqbA1 GLU 65 H 0.02 0.16 0.04 -0.55 8.60 8.28 2gqbA1 GLU 65 HA -0.11 0.25 0.96 -0.75 4.29 4.64 2gqbA1 GLU 65 HB2 -0.06 0.02 0.16 -0.04 2.09 2.17 2gqbA1 GLU 65 HB3 -0.14 -0.10 0.13 -0.04 1.99 1.84 2gqbA1 GLU 65 HG2 -0.05 0.07 -0.32 -0.04 2.34 2.00 2gqbA1 GLU 65 HG3 -0.08 0.04 -0.04 -0.04 2.34 2.23 2gqbA1 TRP 66 H 0.04 0.32 -0.05 -0.55 7.97 7.74 2gqbA1 TRP 66 HA 0.03 0.18 0.46 -0.75 4.62 4.53 2gqbA1 TRP 66 HB2 0.05 0.06 0.05 -0.04 3.23 3.36 2gqbA1 TRP 66 HB3 0.02 0.01 -0.04 -0.04 3.23 3.19 2gqbA1 TRP 66 HD1 0.01 0.06 -0.12 -0.04 7.22 7.13 2gqbA1 TRP 66 HE1 0.00 0.04 -0.05 -0.04 10.20 10.14 2gqbA1 TRP 66 HE3 0.07 0.03 -0.28 -0.04 7.59 7.37 2gqbA1 TRP 66 HZ2 -0.00 0.02 0.07 -0.04 7.44 7.48 2gqbA1 TRP 66 HZ3 0.02 0.05 -0.06 -0.04 7.13 7.10 2gqbA1 TRP 66 HH2 0.00 -0.01 0.02 -0.04 7.19 7.15 2gqbA1 ARG 67 H -0.66 -0.02 -0.38 -0.55 8.46 6.85 2gqbA1 ARG 67 HA -0.56 0.11 0.26 -0.75 4.34 3.39 2gqbA1 ARG 67 HB2 -0.39 -0.01 -0.05 -0.04 1.90 1.41 2gqbA1 ARG 67 HB3 -0.44 0.07 -0.01 -0.04 1.80 1.38 2gqbA1 ARG 67 HG2 -1.56 0.03 -0.01 -0.04 1.67 0.09 2gqbA1 ARG 67 HG3 -1.20 -0.15 0.04 -0.04 1.67 0.32 2gqbA1 ARG 67 HD2 -0.42 0.02 0.01 -0.04 3.22 2.79 2gqbA1 ARG 67 HD3 -0.34 0.02 -0.02 -0.04 3.22 2.84 2gqbA1 THR 68 H -0.22 -0.00 -0.40 -0.55 8.28 7.11 2gqbA1 THR 68 HA -0.33 0.29 0.88 -0.75 4.39 4.47 2gqbA1 THR 68 HB -0.16 0.01 -0.00 -0.04 4.32 4.12 2gqbA1 THR 68 HG23 -0.14 -0.00 -0.18 -0.04 1.22 0.86 2gqbA1 SER 69 H -0.17 0.35 0.16 -0.55 8.46 8.25 2gqbA1 SER 69 HA -0.15 0.12 0.56 -0.75 4.49 4.26 2gqbA1 SER 69 HB2 -0.01 0.05 0.18 -0.04 3.95 4.12 2gqbA1 SER 69 HB3 -0.01 -0.12 0.08 -0.04 3.93 3.83 2gqbA1 ILE 70 H -0.00 0.24 0.28 -0.55 8.25 8.22 2gqbA1 ILE 70 HA 0.32 0.22 0.55 -0.75 4.18 4.52 2gqbA1 ILE 70 HB 0.27 0.14 0.14 -0.04 1.89 2.40 2gqbA1 ILE 70 HG12 0.12 0.04 -0.29 -0.04 1.49 1.32 2gqbA1 ILE 70 HG13 0.13 -0.08 -0.14 -0.04 1.21 1.08 2gqbA1 ILE 70 HG23 0.11 -0.01 0.05 -0.04 0.93 1.04 2gqbA1 ILE 70 HD13 0.14 0.02 0.03 -0.04 0.88 1.03 2gqbA1 VAL 71 H 0.06 0.10 0.01 -0.55 8.24 7.86 2gqbA1 VAL 71 HA 0.07 0.11 0.36 -0.75 4.13 3.92 2gqbA1 VAL 71 HB 0.04 0.01 0.03 -0.04 2.12 2.16 2gqbA1 VAL 71 HG13 0.05 0.03 0.00 -0.04 0.97 1.00 2gqbA1 VAL 71 HG23 0.06 0.01 0.05 -0.04 0.95 1.02 2gqbA1 ASP 72 H 0.07 0.06 -0.54 -0.55 8.40 7.44 2gqbA1 ASP 72 HA 0.06 0.15 0.31 -0.75 4.63 4.40 2gqbA1 ASP 72 HB2 0.09 0.21 -0.13 -0.04 2.71 2.84 2gqbA1 ASP 72 HB3 0.11 -0.03 -0.22 -0.04 2.70 2.52 2gqbA1 LEU 73 H 0.16 0.32 -0.19 -0.55 8.37 8.11 2gqbA1 LEU 73 HA 0.11 0.09 0.44 -0.75 4.35 4.23 2gqbA1 LEU 73 HB2 0.06 0.02 0.03 -0.04 1.64 1.70 2gqbA1 LEU 73 HB3 0.30 -0.05 0.10 -0.04 1.64 1.95 2gqbA1 LEU 73 HG 0.19 0.05 0.15 -0.04 1.64 1.99 2gqbA1 LEU 73 HD13 0.09 -0.00 -0.19 -0.04 0.93 0.79 2gqbA1 LEU 73 HD23 0.31 0.04 0.03 -0.04 0.89 1.23 2gqbA1 MET 74 H 0.09 0.27 -0.41 -0.55 8.47 7.88 2gqbA1 MET 74 HA 0.04 0.07 0.37 -0.75 4.52 4.25 2gqbA1 MET 74 HB2 0.08 0.07 0.04 -0.04 2.15 2.29 2gqbA1 MET 74 HB3 0.06 0.08 0.11 -0.04 2.03 2.24 2gqbA1 MET 74 HG2 0.04 0.00 -0.30 -0.04 2.63 2.33 2gqbA1 MET 74 HG3 0.04 -0.01 -0.07 -0.04 2.56 2.49 2gqbA1 MET 74 HE3 0.06 0.01 -0.02 -0.04 2.10 2.11 2gqbA1 LYS 75 H 0.05 0.54 -0.11 -0.55 8.42 8.34 2gqbA1 LYS 75 HA 0.03 0.01 0.39 -0.75 4.32 4.00 2gqbA1 LYS 75 HB2 0.03 0.03 0.06 -0.04 1.87 1.95 2gqbA1 LYS 75 HB3 0.04 -0.01 0.11 -0.04 1.79 1.88 2gqbA1 LYS 75 HG2 0.05 0.08 0.21 -0.04 1.46 1.76 2gqbA1 LYS 75 HG3 0.04 0.06 -0.18 -0.04 1.46 1.34 2gqbA1 LYS 75 HD2 0.04 -0.06 -0.06 -0.04 1.69 1.57 2gqbA1 LYS 75 HD3 0.03 0.02 -0.05 -0.04 1.68 1.63 2gqbA1 LYS 75 HE2 0.03 0.01 -0.07 -0.04 2.99 2.93 2gqbA1 LYS 75 HE3 0.04 0.09 -0.43 -0.04 2.99 2.66 2gqbA1 ALA 76 H 0.04 0.21 -0.60 -0.55 8.40 7.51 2gqbA1 ALA 76 HA 0.02 0.09 0.33 -0.75 4.34 4.02 2gqbA1 ALA 76 HB3 0.02 0.03 -0.00 -0.04 1.41 1.42 2gqbA1 LEU 77 H 0.00 0.38 -0.19 -0.55 8.37 8.01 2gqbA1 LEU 77 HA -0.02 0.10 0.56 -0.75 4.35 4.23 2gqbA1 LEU 77 HB2 -0.00 0.03 0.03 -0.04 1.64 1.65 2gqbA1 LEU 77 HB3 -0.01 0.01 0.08 -0.04 1.64 1.68 2gqbA1 LEU 77 HG -0.03 -0.03 0.09 -0.04 1.64 1.63 2gqbA1 LEU 77 HD13 -0.05 0.00 -0.03 -0.04 0.93 0.81 2gqbA1 LEU 77 HD23 -0.06 -0.03 -0.02 -0.04 0.89 0.74 2gqbA1 ASP 78 H 0.01 0.07 -1.18 -0.55 8.40 6.74 2gqbA1 ASP 78 HA 0.01 0.20 0.33 -0.75 4.63 4.42 2gqbA1 ASP 78 HB2 0.00 0.06 -0.14 -0.04 2.71 2.59 2gqbA1 ASP 78 HB3 -0.00 0.13 0.21 -0.04 2.70 3.00 2gqbA1 ILE 79 H 0.02 0.19 0.06 -0.55 8.25 7.97 2gqbA1 ILE 79 HA 0.01 0.21 0.82 -0.75 4.18 4.46 2gqbA1 ILE 79 HB 0.02 -0.05 -0.25 -0.04 1.89 1.58 2gqbA1 ILE 79 HG12 0.01 0.18 -0.40 -0.04 1.49 1.23 2gqbA1 ILE 79 HG13 0.02 -0.12 -0.10 -0.04 1.21 0.97 2gqbA1 ILE 79 HG23 0.02 -0.10 -0.07 -0.04 0.93 0.74 2gqbA1 ILE 79 HD13 -0.00 0.04 -0.11 -0.04 0.88 0.77 2gqbA1 ASP 80 H 0.01 0.17 0.06 -0.55 8.40 8.09 2gqbA1 ASP 80 HA 0.01 0.17 0.32 -0.75 4.63 4.38 2gqbA1 ASP 80 HB2 0.01 -0.16 0.11 -0.04 2.71 2.64 2gqbA1 ASP 80 HB3 0.01 -0.05 0.04 -0.04 2.70 2.67 2gqbA1 SER 81 H 0.02 0.03 -0.26 -0.55 8.46 7.71 2gqbA1 SER 81 HA 0.04 -0.04 0.21 -0.75 4.49 3.94 2gqbA1 SER 81 HB2 0.03 0.28 0.22 -0.04 3.95 4.43 2gqbA1 SER 81 HB3 0.03 -0.08 0.14 -0.04 3.93 3.99 2gqbA1 SER 82 H 0.02 -0.12 -0.81 -0.55 8.46 7.01 2gqbA1 SER 82 HA 0.02 0.25 0.44 -0.75 4.49 4.45 2gqbA1 SER 82 HB2 0.01 -0.12 0.04 -0.04 3.95 3.84 2gqbA1 SER 82 HB3 0.01 -0.04 0.17 -0.04 3.93 4.03 2gqbA1 LEU 83 H 0.02 0.20 0.11 -0.55 8.37 8.15 2gqbA1 LEU 83 HA 0.03 0.15 0.32 -0.75 4.35 4.10 2gqbA1 LEU 83 HB2 0.02 0.05 0.14 -0.04 1.64 1.80 2gqbA1 LEU 83 HB3 0.01 -0.01 0.11 -0.04 1.64 1.71 2gqbA1 LEU 83 HG 0.01 0.05 -0.00 -0.04 1.64 1.66 2gqbA1 LEU 83 HD13 0.01 -0.00 -0.16 -0.04 0.93 0.74 2gqbA1 LEU 83 HD23 0.03 0.01 0.00 -0.04 0.89 0.89 2gqbA1 SER 84 H 0.01 0.11 -0.03 -0.55 8.46 8.01 2gqbA1 SER 84 HA 0.00 0.14 0.28 -0.75 4.49 4.16 2gqbA1 SER 84 HB2 0.00 -0.05 0.04 -0.04 3.95 3.91 2gqbA1 SER 84 HB3 -0.00 0.12 0.03 -0.04 3.93 4.04 2gqbA1 ALA 85 H 0.02 0.01 -0.44 -0.55 8.40 7.44 2gqbA1 ALA 85 HA 0.01 0.15 0.35 -0.75 4.34 4.09 2gqbA1 ALA 85 HB3 0.02 0.04 -0.01 -0.04 1.41 1.42 2gqbA1 ARG 86 H 0.04 0.48 -0.25 -0.55 8.46 8.18 2gqbA1 ARG 86 HA 0.08 -0.01 0.32 -0.75 4.34 3.98 2gqbA1 ARG 86 HB2 0.09 -0.06 0.04 -0.04 1.90 1.93 2gqbA1 ARG 86 HB3 0.06 0.11 0.02 -0.04 1.80 1.95 2gqbA1 ARG 86 HG2 0.05 0.18 0.15 -0.04 1.67 2.01 2gqbA1 ARG 86 HG3 0.08 -0.03 -0.26 -0.04 1.67 1.42 2gqbA1 ARG 86 HD2 0.05 -0.06 -0.07 -0.04 3.22 3.11 2gqbA1 ARG 86 HD3 0.06 -0.06 -0.06 -0.04 3.22 3.12 2gqbA1 LYS 87 H 0.04 0.30 -0.56 -0.55 8.42 7.65 2gqbA1 LYS 87 HA 0.05 0.04 0.48 -0.75 4.32 4.14 2gqbA1 LYS 87 HB2 0.00 0.08 0.05 -0.04 1.87 1.96 2gqbA1 LYS 87 HB3 -0.01 0.09 0.11 -0.04 1.79 1.94 2gqbA1 LYS 87 HG2 -0.06 -0.01 -0.05 -0.04 1.46 1.30 2gqbA1 LYS 87 HG3 -0.10 0.00 -0.11 -0.04 1.46 1.21 2gqbA1 LYS 87 HD2 -0.28 0.01 -0.02 -0.04 1.69 1.36 2gqbA1 LYS 87 HD3 -0.08 -0.03 0.02 -0.04 1.68 1.55 2gqbA1 LYS 87 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.89 2gqbA1 LYS 87 HE3 -0.00 0.01 -0.05 -0.04 2.99 2.90 2gqbA1 GLU 88 H 0.02 0.50 0.00 -0.55 8.60 8.58 2gqbA1 GLU 88 HA 0.02 0.06 0.39 -0.75 4.29 4.00 2gqbA1 GLU 88 HB2 -0.01 0.42 0.14 -0.04 2.09 2.60 2gqbA1 GLU 88 HB3 -0.00 -0.03 0.14 -0.04 1.99 2.06 2gqbA1 GLU 88 HG2 0.01 0.09 0.28 -0.04 2.34 2.69 2gqbA1 GLU 88 HG3 0.01 -0.15 0.08 -0.04 2.34 2.23 2gqbA1 LEU 89 H 0.06 0.48 -0.03 -0.55 8.37 8.34 2gqbA1 LEU 89 HA 0.11 -0.06 0.41 -0.75 4.35 4.06 2gqbA1 LEU 89 HB2 0.07 -0.06 0.12 -0.04 1.64 1.73 2gqbA1 LEU 89 HB3 0.12 0.08 0.09 -0.04 1.64 1.88 2gqbA1 LEU 89 HG 0.18 0.06 -0.24 -0.04 1.64 1.60 2gqbA1 LEU 89 HD13 0.26 -0.03 0.05 -0.04 0.93 1.17 2gqbA1 LEU 89 HD23 0.11 0.00 -0.08 -0.04 0.89 0.88 2gqbA1 ALA 90 H 0.17 0.32 -0.39 -0.55 8.40 7.95 2gqbA1 ALA 90 HA 0.36 0.01 0.39 -0.75 4.34 4.35 2gqbA1 ALA 90 HB3 0.31 0.01 0.14 -0.04 1.41 1.83 2gqbA1 LYS 91 H 0.14 0.56 -0.15 -0.55 8.42 8.42 2gqbA1 LYS 91 HA 0.20 0.02 0.15 -0.75 4.32 3.94 2gqbA1 LYS 91 HB2 -0.01 -0.02 0.04 -0.04 1.87 1.84 2gqbA1 LYS 91 HB3 -0.08 0.02 0.09 -0.04 1.79 1.78 2gqbA1 LYS 91 HG2 0.03 0.12 0.21 -0.04 1.46 1.78 2gqbA1 LYS 91 HG3 0.04 0.03 -0.21 -0.04 1.46 1.28 2gqbA1 LYS 91 HD2 -0.04 -0.04 -0.05 -0.04 1.69 1.52 2gqbA1 LYS 91 HD3 -0.06 -0.05 -0.11 -0.04 1.68 1.42 2gqbA1 LYS 91 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 2gqbA1 LYS 91 HE3 0.00 0.02 -0.05 -0.04 2.99 2.93 2gqbA1 GLU 92 H 0.16 0.47 -0.25 -0.55 8.60 8.43 2gqbA1 GLU 92 HA 0.14 0.08 0.53 -0.75 4.29 4.29 2gqbA1 GLU 92 HB2 0.34 0.03 0.12 -0.04 2.09 2.53 2gqbA1 GLU 92 HB3 0.35 -0.06 0.05 -0.04 1.99 2.29 2gqbA1 GLU 92 HG2 0.08 0.37 0.13 -0.04 2.34 2.88 2gqbA1 GLU 92 HG3 0.00 -0.13 -0.02 -0.04 2.34 2.16 2gqbA1 LEU 93 H 0.26 0.23 -0.39 -0.55 8.37 7.92 2gqbA1 LEU 93 HA 0.07 0.14 0.68 -0.75 4.35 4.49 2gqbA1 LEU 93 HB2 0.31 0.02 0.14 -0.04 1.64 2.07 2gqbA1 LEU 93 HB3 -0.08 -0.06 0.07 -0.04 1.64 1.53 2gqbA1 LEU 93 HG 0.21 0.16 0.02 -0.04 1.64 1.99 2gqbA1 LEU 93 HD13 -0.05 -0.06 -0.04 -0.04 0.93 0.74 2gqbA1 LEU 93 HD23 -0.35 0.01 -0.11 -0.04 0.89 0.39 2gqbA1 GLY 94 H 0.29 0.24 -0.16 -0.55 8.43 8.25 2gqbA1 GLY 94 HA2 0.18 0.04 0.28 -0.51 4.01 4.01 2gqbA1 GLY 94 HA3 0.31 0.11 0.70 -0.51 4.01 4.62 2gqbA1 TYR 95 H 0.41 0.20 0.00 -0.55 8.29 8.36 2gqbA1 TYR 95 HA -0.00 -0.12 0.23 -0.75 4.56 3.92 2gqbA1 TYR 95 HB2 0.05 -0.06 -0.34 -0.04 3.06 2.67 2gqbA1 TYR 95 HB3 0.00 0.31 0.06 -0.04 2.98 3.31 2gqbA1 TYR 95 HD2 -0.00 0.03 -0.07 -0.04 7.15 7.06 2gqbA1 TYR 95 HE2 -0.02 0.00 -0.08 -0.04 6.85 6.71 2gqbA1 SER 96 H -0.59 0.17 0.00 -0.55 8.46 7.50 2gqbA1 SER 96 HA -0.61 0.18 0.74 -0.75 4.49 4.05 2gqbA1 SER 96 HB2 -1.06 0.13 -0.18 -0.04 3.95 2.79 2gqbA1 SER 96 HB3 -0.86 -0.03 0.09 -0.04 3.93 3.09 2gqbA1 GLY 97 H -0.61 0.26 -0.06 -0.55 8.43 7.48 2gqbA1 GLY 97 HA2 -0.25 0.10 0.67 -0.51 4.01 4.02 2gqbA1 GLY 97 HA3 -0.33 0.09 0.31 -0.51 4.01 3.57 2gqbA1 ASP 98 H -0.20 0.03 -0.04 -0.55 8.40 7.65 2gqbA1 ASP 98 HA -0.07 0.31 0.90 -0.75 4.63 5.01 2gqbA1 ASP 98 HB2 -0.10 0.08 0.08 -0.04 2.71 2.73 2gqbA1 ASP 98 HB3 -0.10 -0.19 0.24 -0.04 2.70 2.61 2gqbA1 MET 99 H -0.08 0.13 0.16 -0.55 8.47 8.14 2gqbA1 MET 99 HA -0.04 0.29 0.88 -0.75 4.52 4.90 2gqbA1 MET 99 HB2 -0.03 0.05 0.13 -0.04 2.15 2.26 2gqbA1 MET 99 HB3 -0.03 0.05 0.01 -0.04 2.03 2.01 2gqbA1 MET 99 HG2 -0.05 -0.07 0.04 -0.04 2.63 2.52 2gqbA1 MET 99 HG3 -0.04 0.01 -0.26 -0.04 2.56 2.23 2gqbA1 MET 99 HE3 -0.03 0.00 -0.02 -0.04 2.10 2.01 2gqbA1 ASN 100 H -0.09 -0.06 -0.02 -0.55 8.53 7.81 2gqbA1 ASN 100 HA -0.05 0.12 0.33 -0.75 4.76 4.41 2gqbA1 ASN 100 HB2 -0.08 -0.05 -0.01 -0.04 2.88 2.70 2gqbA1 ASN 100 HB3 -0.11 0.03 0.06 -0.04 2.79 2.72 2gqbA1 ASN 100 HD21 -0.08 0.14 -0.19 -0.04 7.03 6.85 2gqbA1 ASN 100 HD22 -0.18 0.30 0.04 -0.04 7.74 7.86 2gqbA1 ASP 101 H -0.05 0.01 -0.45 -0.55 8.40 7.36 2gqbA1 ASP 101 HA -0.02 0.13 0.20 -0.75 4.63 4.18 2gqbA1 ASP 101 HB2 -0.02 0.18 -0.21 -0.04 2.71 2.62 2gqbA1 ASP 101 HB3 -0.01 -0.04 0.12 -0.04 2.70 2.73 2gqbA1 SER 102 H 0.00 0.21 0.18 -0.55 8.46 8.31 2gqbA1 SER 102 HA 0.02 0.12 0.52 -0.75 4.49 4.40 2gqbA1 SER 102 HB2 0.01 0.05 0.09 -0.04 3.95 4.06 2gqbA1 SER 102 HB3 0.03 0.02 0.11 -0.04 3.93 4.04 2gqbA1 ALA 103 H 0.00 0.11 -0.10 -0.55 8.40 7.87 2gqbA1 ALA 103 HA 0.01 0.08 0.36 -0.75 4.34 4.03 2gqbA1 ALA 103 HB3 0.00 0.06 0.14 -0.04 1.41 1.57 2gqbA1 SER 104 H 0.00 0.54 0.02 -0.55 8.46 8.48 2gqbA1 SER 104 HA 0.04 0.12 0.59 -0.75 4.49 4.49 2gqbA1 SER 104 HB2 -0.02 -0.00 0.06 -0.04 3.95 3.94 2gqbA1 SER 104 HB3 0.03 -0.01 0.12 -0.04 3.93 4.03 2gqbA1 MET 105 H 0.03 0.16 -0.68 -0.55 8.47 7.43 2gqbA1 MET 105 HA 0.11 0.04 0.37 -0.75 4.52 4.29 2gqbA1 MET 105 HB2 0.01 0.32 0.13 -0.04 2.15 2.57 2gqbA1 MET 105 HB3 0.05 -0.00 0.16 -0.04 2.03 2.20 2gqbA1 MET 105 HG2 0.12 -0.05 -0.15 -0.04 2.63 2.51 2gqbA1 MET 105 HG3 0.09 0.01 0.05 -0.04 2.56 2.67 2gqbA1 MET 105 HE3 0.12 -0.01 -0.03 -0.04 2.10 2.14 2gqbA1 ASN 106 H 0.06 0.59 -0.12 -0.55 8.53 8.51 2gqbA1 ASN 106 HA 0.09 -0.05 0.50 -0.75 4.76 4.54 2gqbA1 ASN 106 HB2 0.03 0.02 0.18 -0.04 2.88 3.06 2gqbA1 ASN 106 HB3 0.02 0.17 0.16 -0.04 2.79 3.10 2gqbA1 ASN 106 HD21 -0.02 0.09 -0.00 -0.04 7.03 7.05 2gqbA1 ASN 106 HD22 -0.07 -0.02 -0.09 -0.04 7.74 7.51 2gqbA1 ILE 107 H 0.08 0.19 -0.33 -0.55 8.25 7.64 2gqbA1 ILE 107 HA 0.04 0.13 0.39 -0.75 4.18 3.99 2gqbA1 ILE 107 HB 0.10 0.01 0.24 -0.04 1.89 2.21 2gqbA1 ILE 107 HG12 0.01 0.02 0.06 -0.04 1.49 1.53 2gqbA1 ILE 107 HG13 0.03 0.10 0.18 -0.04 1.21 1.48 2gqbA1 ILE 107 HG23 0.03 0.01 -0.05 -0.04 0.93 0.88 2gqbA1 ILE 107 HD13 0.03 -0.02 0.04 -0.04 0.88 0.88 2gqbA1 TRP 108 H 0.27 0.63 0.11 -0.55 7.97 8.43 2gqbA1 TRP 108 HA -0.01 0.04 0.32 -0.75 4.62 4.22 2gqbA1 TRP 108 HB2 -0.01 0.00 0.14 -0.04 3.23 3.32 2gqbA1 TRP 108 HB3 -0.00 0.03 0.14 -0.04 3.23 3.36 2gqbA1 TRP 108 HD1 0.01 0.00 0.02 -0.04 7.22 7.21 2gqbA1 TRP 108 HE1 0.01 0.05 -0.03 -0.04 10.20 10.18 2gqbA1 TRP 108 HE3 0.02 0.03 -0.14 -0.04 7.59 7.45 2gqbA1 TRP 108 HZ2 0.01 0.14 -0.12 -0.04 7.44 7.44 2gqbA1 TRP 108 HZ3 0.05 -0.03 -0.01 -0.04 7.13 7.11 2gqbA1 TRP 108 HH2 0.05 -0.06 -0.31 -0.04 7.19 6.82 2gqbA1 LEU 109 H 0.33 0.42 -0.25 -0.55 8.37 8.32 2gqbA1 LEU 109 HA -0.15 0.02 0.38 -0.75 4.35 3.85 2gqbA1 LEU 109 HB2 0.34 0.09 0.16 -0.04 1.64 2.20 2gqbA1 LEU 109 HB3 0.17 0.02 0.10 -0.04 1.64 1.89 2gqbA1 LEU 109 HG 0.11 -0.04 -0.09 -0.04 1.64 1.58 2gqbA1 LEU 109 HD13 0.27 -0.01 -0.04 -0.04 0.93 1.10 2gqbA1 LEU 109 HD23 0.16 -0.02 -0.06 -0.04 0.89 0.92 2gqbA1 HIS 110 H 0.13 0.42 -0.24 -0.55 8.41 8.18 2gqbA1 HIS 110 HA -0.01 -0.08 0.38 -0.75 4.63 4.16 2gqbA1 HIS 110 HB2 0.01 -0.03 0.26 -0.04 3.26 3.46 2gqbA1 HIS 110 HB3 -0.04 0.16 0.20 -0.04 3.20 3.48 2gqbA1 HIS 110 HD2 0.06 -0.19 -0.24 -0.04 6.97 6.56 2gqbA1 HIS 110 HE1 -0.00 0.13 -0.09 -0.04 7.75 7.75 2gqbA1 LYS 111 H -0.12 0.39 -0.30 -0.55 8.42 7.83 2gqbA1 LYS 111 HA -0.24 0.07 0.44 -0.75 4.32 3.84 2gqbA1 LYS 111 HB2 -0.37 0.09 0.20 -0.04 1.87 1.74 2gqbA1 LYS 111 HB3 -0.33 -0.07 0.07 -0.04 1.79 1.42 2gqbA1 LYS 111 HG2 -0.14 0.43 0.09 -0.04 1.46 1.80 2gqbA1 LYS 111 HG3 -0.26 -0.09 -0.00 -0.04 1.46 1.06 2gqbA1 LYS 111 HD2 -0.93 -0.18 0.04 -0.04 1.69 0.58 2gqbA1 LYS 111 HD3 -0.22 0.09 -0.03 -0.04 1.68 1.48 2gqbA1 LYS 111 HE2 -0.04 0.04 0.03 -0.04 2.99 2.98 2gqbA1 LYS 111 HE3 -0.16 -0.09 -0.02 -0.04 2.99 2.67 2gqbA1 GLN 112 H -0.51 0.51 0.02 -0.55 8.47 7.95 2gqbA1 GLN 112 HA -0.32 0.04 0.31 -0.75 4.36 3.64 2gqbA1 GLN 112 HB2 -0.99 0.09 0.19 -0.04 2.15 1.40 2gqbA1 GLN 112 HB3 -0.47 -0.00 -0.01 -0.04 2.02 1.49 2gqbA1 GLN 112 HG2 -0.74 0.05 0.03 -0.04 2.40 1.70 2gqbA1 GLN 112 HG3 -0.35 0.01 0.07 -0.04 2.39 2.08 2gqbA1 GLN 112 HE21 -1.59 0.29 0.16 -0.04 6.97 5.79 2gqbA1 GLN 112 HE22 -0.86 -0.08 0.07 -0.04 7.69 6.78 2gqbA1 VAL 113 H -0.22 0.62 -0.09 -0.55 8.24 7.99 2gqbA1 VAL 113 HA -0.14 0.01 0.39 -0.75 4.13 3.64 2gqbA1 VAL 113 HB -0.05 0.11 0.09 -0.04 2.12 2.23 2gqbA1 VAL 113 HG13 0.08 -0.03 -0.11 -0.04 0.97 0.87 2gqbA1 VAL 113 HG23 0.05 0.03 0.02 -0.04 0.95 1.01 2gqbA1 MET 114 H -0.18 0.45 -0.31 -0.55 8.47 7.89 2gqbA1 MET 114 HA -0.06 -0.04 0.41 -0.75 4.52 4.08 2gqbA1 MET 114 HB2 -0.16 0.21 0.20 -0.04 2.15 2.37 2gqbA1 MET 114 HB3 -0.07 -0.09 0.06 -0.04 2.03 1.89 2gqbA1 MET 114 HG2 -0.14 -0.12 0.04 -0.04 2.63 2.37 2gqbA1 MET 114 HG3 -0.43 0.33 0.16 -0.04 2.56 2.58 2gqbA1 MET 114 HE3 -0.20 0.07 -0.06 -0.04 2.10 1.87 2gqbA1 SER 115 H -0.14 0.44 -0.22 -0.55 8.46 7.99 2gqbA1 SER 115 HA -0.06 0.01 0.35 -0.75 4.49 4.04 2gqbA1 SER 115 HB2 -0.09 0.01 0.12 -0.04 3.95 3.95 2gqbA1 SER 115 HB3 -0.15 0.16 0.12 -0.04 3.93 4.02 2gqbA1 LYS 116 H -0.16 0.34 -0.45 -0.55 8.42 7.59 2gqbA1 LYS 116 HA -0.14 0.15 0.73 -0.75 4.32 4.29 2gqbA1 LYS 116 HB2 -0.40 0.02 0.03 -0.04 1.87 1.48 2gqbA1 LYS 116 HB3 -0.46 -0.05 0.09 -0.04 1.79 1.33 2gqbA1 LYS 116 HG2 -0.40 0.33 0.06 -0.04 1.46 1.40 2gqbA1 LYS 116 HG3 -1.04 -0.09 -0.03 -0.04 1.46 0.26 2gqbA1 LYS 116 HD2 -0.33 -0.02 -0.02 -0.04 1.69 1.28 2gqbA1 LYS 116 HD3 -0.23 0.00 -0.28 -0.04 1.68 1.14 2gqbA1 LYS 116 HE2 -0.26 0.01 -0.01 -0.04 2.99 2.68 2gqbA1 LYS 116 HE3 -0.32 0.01 -0.02 -0.04 2.99 2.62 2gqbA1 LEU 117 H -0.03 0.25 -0.31 -0.55 8.37 7.73 2gqbA1 LEU 117 HA 0.11 0.18 0.64 -0.75 4.35 4.53 2gqbA1 LEU 117 HB2 0.07 0.06 0.06 -0.04 1.64 1.79 2gqbA1 LEU 117 HB3 0.03 -0.06 0.26 -0.04 1.64 1.83 2gqbA1 LEU 117 HG 0.14 -0.01 -0.21 -0.04 1.64 1.52 2gqbA1 LEU 117 HD13 0.20 0.00 0.02 -0.04 0.93 1.11 2gqbA1 LEU 117 HD23 0.02 -0.02 -0.06 -0.04 0.89 0.79 2gqbA1 VAL 118 H 0.04 0.56 0.27 -0.55 8.24 8.56 2gqbA1 VAL 118 HA 0.18 0.02 0.42 -0.75 4.13 3.99 2gqbA1 VAL 118 HB 0.06 0.22 0.08 -0.04 2.12 2.44 2gqbA1 VAL 118 HG13 0.04 -0.03 -0.04 -0.04 0.97 0.90 2gqbA1 VAL 118 HG23 0.02 0.08 -0.03 -0.04 0.95 0.99 2gqbA1 ALA 119 H 0.02 0.15 -0.59 -0.55 8.40 7.43 2gqbA1 ALA 119 HA 0.01 0.09 0.50 -0.75 4.34 4.19 2gqbA1 ALA 119 HB3 -0.03 0.04 0.04 -0.04 1.41 1.42 2gqbA1 ASN 120 H 0.02 0.33 -0.45 -0.55 8.53 7.88 2gqbA1 ASN 120 HA -0.09 0.12 0.46 -0.75 4.76 4.49 2gqbA1 ASN 120 HB2 -0.66 0.05 0.09 -0.04 2.88 2.33 2gqbA1 ASN 120 HB3 -0.46 -0.02 0.18 -0.04 2.79 2.44 2gqbA1 ASN 120 HD21 -0.06 0.47 0.25 -0.04 7.03 7.64 2gqbA1 ASN 120 HD22 -0.05 0.40 0.23 -0.04 7.74 8.28 2gqbA1 GLY 121 H 0.07 0.23 -0.84 -0.55 8.43 7.34 2gqbA1 GLY 121 HA2 0.07 0.03 0.27 -0.51 4.01 3.88 2gqbA1 GLY 121 HA3 0.14 0.23 0.88 -0.51 4.01 4.74 2gqbA1 GLY 122 H 0.25 0.02 -0.07 -0.55 8.43 8.09 2gqbA1 GLY 122 HA2 0.00 0.15 0.57 -0.51 4.01 4.21 2gqbA1 GLY 122 HA3 0.11 -0.10 0.35 -0.51 4.01 3.86 2gqbA1 LYS 123 H -0.03 0.93 0.39 -0.55 8.42 9.16 2gqbA1 LYS 123 HA 0.03 0.20 0.93 -0.75 4.32 4.72 2gqbA1 LYS 123 HB2 0.01 0.04 -0.13 -0.04 1.87 1.76 2gqbA1 LYS 123 HB3 -0.00 -0.16 -0.12 -0.04 1.79 1.47 2gqbA1 LYS 123 HG2 0.02 0.05 0.03 -0.04 1.46 1.52 2gqbA1 LYS 123 HG3 0.01 -0.01 -0.07 -0.04 1.46 1.35 2gqbA1 LYS 123 HD2 0.02 -0.18 -0.26 -0.04 1.69 1.23 2gqbA1 LYS 123 HD3 0.04 0.25 -0.35 -0.04 1.68 1.57 2gqbA1 LYS 123 HE2 0.03 -0.05 -0.11 -0.04 2.99 2.82 2gqbA1 LYS 123 HE3 0.02 0.04 -0.04 -0.04 2.99 2.97 2gqbA1 LEU 124 H 0.04 0.25 0.18 -0.55 8.37 8.29 2gqbA1 LEU 124 HA 0.12 0.06 1.00 -0.75 4.35 4.78 2gqbA1 LEU 124 HB2 0.14 0.10 0.15 -0.04 1.64 1.98 2gqbA1 LEU 124 HB3 0.13 -0.08 0.02 -0.04 1.64 1.68 2gqbA1 LEU 124 HG 0.07 0.16 0.06 -0.04 1.64 1.89 2gqbA1 LEU 124 HD13 0.05 -0.05 -0.01 -0.04 0.93 0.88 2gqbA1 LEU 124 HD23 0.05 -0.00 0.04 -0.04 0.89 0.93 2gqbA1 PRO 125 HA 0.07 0.16 0.59 -0.51 4.44 4.74 2gqbA1 PRO 125 HB2 0.04 -0.05 0.02 -0.04 2.28 2.25 2gqbA1 PRO 125 HB3 0.10 0.06 0.15 -0.04 2.02 2.28 2gqbA1 PRO 125 HG2 0.11 0.00 0.10 -0.04 2.03 2.20 2gqbA1 PRO 125 HG3 0.33 0.03 0.10 -0.04 2.03 2.45 2gqbA1 PRO 125 HD2 0.36 0.12 0.29 -0.04 3.68 4.40 2gqbA1 PRO 125 HD3 0.27 0.05 0.20 -0.04 3.65 4.13 2gqbA1 PRO 126 HA 0.02 0.14 0.14 -0.51 4.44 4.24 2gqbA1 PRO 126 HB2 0.01 0.02 -0.01 -0.04 2.28 2.25 2gqbA1 PRO 126 HB3 0.01 0.05 0.12 -0.04 2.02 2.16 2gqbA1 PRO 126 HG2 0.01 0.04 0.08 -0.04 2.03 2.12 2gqbA1 PRO 126 HG3 0.02 0.08 0.11 -0.04 2.03 2.20 2gqbA1 PRO 126 HD2 0.02 0.08 0.14 -0.04 3.68 3.88 2gqbA1 PRO 126 HD3 0.03 0.12 0.27 -0.04 3.65 4.03 2gqbA1 GLU 127 H 0.00 0.00 -0.69 -0.55 8.60 7.36 2gqbA1 GLU 127 HA -0.00 0.26 0.91 -0.75 4.29 4.70 2gqbA1 GLU 127 HB2 -0.04 0.01 0.09 -0.04 2.09 2.11 2gqbA1 GLU 127 HB3 -0.03 -0.00 -0.06 -0.04 1.99 1.86 2gqbA1 GLU 127 HG2 -0.09 0.05 -0.21 -0.04 2.34 2.04 2gqbA1 GLU 127 HG3 -0.09 -0.01 -0.06 -0.04 2.34 2.13 2gqbA1 ILE 128 H 0.02 0.44 -0.06 -0.55 8.25 8.10 2gqbA1 ILE 128 HA 0.03 0.18 0.92 -0.75 4.18 4.56 2gqbA1 ILE 128 HB 0.11 0.02 0.20 -0.04 1.89 2.18 2gqbA1 ILE 128 HG12 0.02 -0.05 0.02 -0.04 1.49 1.43 2gqbA1 ILE 128 HG13 -0.05 0.22 0.04 -0.04 1.21 1.38 2gqbA1 ILE 128 HG23 0.14 0.00 -0.08 -0.04 0.93 0.95 2gqbA1 ILE 128 HD13 -0.19 -0.08 -0.11 -0.04 0.88 0.46 2gqbA1 LYS 129 H 0.04 0.30 -0.13 -0.55 8.42 8.08 2gqbA1 LYS 129 HA 0.05 0.07 0.49 -0.75 4.32 4.18 2gqbA1 LYS 129 HB2 0.03 0.13 -0.29 -0.04 1.87 1.70 2gqbA1 LYS 129 HB3 0.04 -0.01 0.01 -0.04 1.79 1.79 2gqbA1 LYS 129 HG2 0.03 -0.02 -0.04 -0.04 1.46 1.38 2gqbA1 LYS 129 HG3 0.05 -0.03 -0.16 -0.04 1.46 1.28 2gqbA1 LYS 129 HD2 0.02 0.03 -0.02 -0.04 1.69 1.68 2gqbA1 LYS 129 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.60 2gqbA1 LYS 129 HE2 0.03 -0.07 -0.00 -0.04 2.99 2.91 2gqbA1 LYS 129 HE3 0.04 0.18 0.16 -0.04 2.99 3.33 2gqbA1 HIS 130 H 0.06 0.16 -0.05 -0.55 8.41 8.03 2gqbA1 HIS 130 HA -0.04 0.06 0.19 -0.75 4.63 4.09 2gqbA1 HIS 130 HB2 -0.02 -0.01 -0.16 -0.04 3.26 3.03 2gqbA1 HIS 130 HB3 -0.00 0.23 0.02 -0.04 3.20 3.40 2gqbA1 HIS 130 HD2 -0.06 0.02 0.01 -0.04 6.97 6.89 2gqbA1 HIS 130 HE1 0.01 -0.02 0.01 -0.04 7.75 7.70