============================================================================= 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 -18.311 -7.761 -3.970 -99.200 -91.000 PHE 12 1.000 -6.734 -2.500 -4.746 -99.200 -91.000 TRP 66 1.040 -2.370 -12.298 2.519 -99.200 -91.000 TRP6 66 1.020 -1.671 -12.040 0.278 -99.200 -91.000 TYR 95 0.840 -25.140 -18.664 0.989 -99.200 -91.000 TRP 108 1.040 -17.672 -19.763 -6.459 -99.200 -91.000 TRP6 108 1.020 -19.073 -18.387 -5.149 -99.200 -91.000 HIS 110 0.900 -8.167 -16.519 -2.329 -99.200 -91.000 HIS 130 0.900 -3.505 -22.751 -6.389 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gqbA4 MET 1 HA -0.05 0.04 0.16 -0.75 4.52 3.91 2gqbA4 MET 1 HB2 -0.03 -0.02 0.00 -0.04 2.15 2.07 2gqbA4 MET 1 HB3 -0.06 -0.08 -0.19 -0.04 2.03 1.67 2gqbA4 MET 1 HG2 -0.03 0.03 0.01 -0.04 2.63 2.60 2gqbA4 MET 1 HG3 -0.03 -0.01 -0.04 -0.04 2.56 2.44 2gqbA4 MET 1 HE3 -0.03 0.01 -0.01 -0.04 2.10 2.02 2gqbA4 SER 2 H -0.10 0.12 0.01 -0.55 8.46 7.94 2gqbA4 SER 2 HA -0.42 -0.00 0.35 -0.75 4.49 3.66 2gqbA4 SER 2 HB2 -0.40 0.30 0.31 -0.04 3.95 4.11 2gqbA4 SER 2 HB3 -1.47 -0.10 0.09 -0.04 3.93 2.41 2gqbA4 ILE 3 H -0.14 0.15 0.10 -0.55 8.25 7.81 2gqbA4 ILE 3 HA -0.10 0.14 0.39 -0.75 4.18 3.85 2gqbA4 ILE 3 HB 0.03 -0.02 0.10 -0.04 1.89 1.96 2gqbA4 ILE 3 HG12 -0.02 0.07 0.03 -0.04 1.49 1.53 2gqbA4 ILE 3 HG13 -0.01 -0.03 0.08 -0.04 1.21 1.21 2gqbA4 ILE 3 HG23 0.02 0.02 -0.07 -0.04 0.93 0.85 2gqbA4 ILE 3 HD13 0.03 0.01 0.05 -0.04 0.88 0.93 2gqbA4 PHE 4 H -0.19 0.09 -0.22 -0.55 8.34 7.47 2gqbA4 PHE 4 HA -0.01 0.05 0.32 -0.75 4.62 4.23 2gqbA4 PHE 4 HB2 -0.04 0.15 0.03 -0.04 3.15 3.25 2gqbA4 PHE 4 HB3 -0.04 -0.05 0.09 -0.04 3.06 3.02 2gqbA4 PHE 4 HD2 -0.03 0.02 -0.12 -0.04 7.28 7.12 2gqbA4 PHE 4 HE2 -0.01 0.04 -0.04 -0.04 7.38 7.33 2gqbA4 PHE 4 HZ -0.00 0.09 -0.05 -0.04 7.32 7.31 2gqbA4 GLY 5 H -0.68 0.25 -0.42 -0.55 8.43 7.03 2gqbA4 GLY 5 HA2 0.02 0.18 0.65 -0.51 4.01 4.35 2gqbA4 GLY 5 HA3 -0.17 0.09 0.30 -0.51 4.01 3.72 2gqbA4 LYS 6 H -0.16 0.19 -0.18 -0.55 8.42 7.71 2gqbA4 LYS 6 HA -0.05 0.15 0.58 -0.75 4.32 4.24 2gqbA4 LYS 6 HB2 -0.07 -0.06 0.13 -0.04 1.87 1.84 2gqbA4 LYS 6 HB3 -0.04 0.00 0.03 -0.04 1.79 1.74 2gqbA4 LYS 6 HG2 -0.07 0.02 -0.07 -0.04 1.46 1.29 2gqbA4 LYS 6 HG3 -0.15 0.23 -0.09 -0.04 1.46 1.41 2gqbA4 LYS 6 HD2 -0.09 0.07 -0.46 -0.04 1.69 1.17 2gqbA4 LYS 6 HD3 -0.09 -0.20 -0.38 -0.04 1.68 0.96 2gqbA4 LYS 6 HE2 -0.04 -0.07 -0.11 -0.04 2.99 2.73 2gqbA4 LYS 6 HE3 -0.04 0.00 -0.06 -0.04 2.99 2.85 2gqbA4 ILE 7 H -0.02 0.63 0.02 -0.55 8.25 8.33 2gqbA4 ILE 7 HA 0.00 0.11 0.47 -0.75 4.18 4.00 2gqbA4 ILE 7 HB 0.01 0.01 -0.02 -0.04 1.89 1.85 2gqbA4 ILE 7 HG12 0.04 0.21 0.13 -0.04 1.49 1.83 2gqbA4 ILE 7 HG13 0.06 0.06 -0.06 -0.04 1.21 1.23 2gqbA4 ILE 7 HG23 0.01 -0.00 0.00 -0.04 0.93 0.90 2gqbA4 ILE 7 HD13 0.06 -0.03 -0.12 -0.04 0.88 0.74 2gqbA4 MET 8 H 0.05 0.29 -0.30 -0.55 8.47 7.96 2gqbA4 MET 8 HA 0.19 0.03 0.35 -0.75 4.52 4.33 2gqbA4 MET 8 HB2 0.19 -0.00 0.14 -0.04 2.15 2.43 2gqbA4 MET 8 HB3 0.12 0.05 0.15 -0.04 2.03 2.31 2gqbA4 MET 8 HG2 0.01 0.10 0.12 -0.04 2.63 2.83 2gqbA4 MET 8 HG3 0.04 -0.05 0.01 -0.04 2.56 2.51 2gqbA4 MET 8 HE3 -0.11 -0.00 -0.01 -0.04 2.10 1.93 2gqbA4 SER 9 H 0.04 0.21 -0.79 -0.55 8.46 7.37 2gqbA4 SER 9 HA 0.05 0.07 0.36 -0.75 4.49 4.22 2gqbA4 SER 9 HB2 0.00 0.09 0.11 -0.04 3.95 4.11 2gqbA4 SER 9 HB3 0.00 0.20 0.07 -0.04 3.93 4.15 2gqbA4 ALA 10 H 0.01 0.38 -0.33 -0.55 8.40 7.92 2gqbA4 ALA 10 HA -0.01 0.11 0.47 -0.75 4.34 4.16 2gqbA4 ALA 10 HB3 -0.02 0.02 0.07 -0.04 1.41 1.44 2gqbA4 ILE 11 H 0.02 0.19 -0.65 -0.55 8.25 7.26 2gqbA4 ILE 11 HA -0.17 0.19 0.90 -0.75 4.18 4.34 2gqbA4 ILE 11 HB -0.08 0.01 0.15 -0.04 1.89 1.93 2gqbA4 ILE 11 HG12 -0.17 0.02 -0.15 -0.04 1.49 1.15 2gqbA4 ILE 11 HG13 -0.06 0.13 -0.17 -0.04 1.21 1.07 2gqbA4 ILE 11 HG23 -0.65 -0.01 -0.13 -0.04 0.93 0.10 2gqbA4 ILE 11 HD13 -0.09 -0.03 -0.13 -0.04 0.88 0.59 2gqbA4 PHE 12 H 0.20 0.65 0.23 -0.55 8.34 8.86 2gqbA4 PHE 12 HA -0.03 0.14 0.52 -0.75 4.62 4.50 2gqbA4 PHE 12 HB2 -0.02 0.06 0.08 -0.04 3.15 3.23 2gqbA4 PHE 12 HB3 -0.02 0.03 0.12 -0.04 3.06 3.15 2gqbA4 PHE 12 HD2 -0.03 0.07 0.04 -0.04 7.28 7.32 2gqbA4 PHE 12 HE2 -0.04 -0.08 -0.23 -0.04 7.38 7.00 2gqbA4 PHE 12 HZ -0.04 -0.16 -0.09 -0.04 7.32 7.00 2gqbA4 GLY 13 H 0.06 0.05 -0.32 -0.55 8.43 7.67 2gqbA4 GLY 13 HA2 0.05 0.16 0.79 -0.51 4.01 4.49 2gqbA4 GLY 13 HA3 0.04 0.06 0.36 -0.51 4.01 3.95 2gqbA4 ASP 14 H -0.02 0.13 -0.44 -0.55 8.40 7.53 2gqbA4 ASP 14 HA -0.01 0.15 0.87 -0.75 4.63 4.88 2gqbA4 ASP 14 HB2 -0.03 0.07 -0.05 -0.04 2.71 2.65 2gqbA4 ASP 14 HB3 -0.05 0.10 -0.03 -0.04 2.70 2.68 2gqbA4 SER 15 H -0.02 0.02 0.16 -0.55 8.46 8.08 2gqbA4 SER 15 HA -0.03 0.24 0.49 -0.75 4.49 4.44 2gqbA4 SER 15 HB2 -0.01 -0.04 -0.04 -0.04 3.95 3.82 2gqbA4 SER 15 HB3 -0.01 0.01 0.14 -0.04 3.93 4.03 2gqbA4 ALA 16 H -0.02 -0.12 0.15 -0.55 8.40 7.86 2gqbA4 ALA 16 HA -0.02 0.29 0.89 -0.75 4.34 4.75 2gqbA4 ALA 16 HB3 -0.01 0.01 0.02 -0.04 1.41 1.38 2gqbA4 ALA 17 H -0.03 -0.10 0.11 -0.55 8.40 7.83 2gqbA4 ALA 17 HA -0.02 0.09 0.36 -0.75 4.34 4.01 2gqbA4 ALA 17 HB3 -0.04 0.01 0.11 -0.04 1.41 1.45 2gqbA4 ALA 18 H -0.05 0.11 -0.09 -0.55 8.40 7.82 2gqbA4 ALA 18 HA -0.03 0.19 0.83 -0.75 4.34 4.58 2gqbA4 ALA 18 HB3 -0.06 0.00 -0.15 -0.04 1.41 1.16 2gqbA4 SER 19 H -0.03 0.19 -0.09 -0.55 8.46 7.99 2gqbA4 SER 19 HA -0.04 0.15 0.54 -0.75 4.49 4.40 2gqbA4 SER 19 HB2 -0.03 0.09 -0.29 -0.04 3.95 3.68 2gqbA4 SER 19 HB3 -0.02 -0.04 -0.01 -0.04 3.93 3.82 2gqbA4 PRO 20 HA -0.01 0.06 0.55 -0.51 4.44 4.53 2gqbA4 PRO 20 HB2 -0.01 0.03 0.00 -0.04 2.28 2.26 2gqbA4 PRO 20 HB3 -0.01 -0.02 0.09 -0.04 2.02 2.04 2gqbA4 PRO 20 HG2 -0.02 0.05 0.10 -0.04 2.03 2.12 2gqbA4 PRO 20 HG3 -0.03 -0.02 0.08 -0.04 2.03 2.02 2gqbA4 PRO 20 HD2 -0.03 0.17 0.20 -0.04 3.68 3.97 2gqbA4 PRO 20 HD3 -0.04 0.10 0.00 -0.04 3.65 3.68 2gqbA4 GLY 21 H -0.00 0.20 0.23 -0.55 8.43 8.31 2gqbA4 GLY 21 HA2 -0.00 0.02 0.28 -0.51 4.01 3.79 2gqbA4 GLY 21 HA3 -0.00 0.19 0.69 -0.51 4.01 4.38 2gqbA4 GLY 22 H -0.00 0.19 0.07 -0.55 8.43 8.14 2gqbA4 GLY 22 HA2 -0.00 0.11 0.54 -0.51 4.01 4.15 2gqbA4 GLY 22 HA3 -0.00 0.01 0.40 -0.51 4.01 3.91 2gqbA4 ALA 23 H -0.00 0.48 0.09 -0.55 8.40 8.43 2gqbA4 ALA 23 HA -0.00 0.14 0.76 -0.75 4.34 4.48 2gqbA4 ALA 23 HB3 -0.00 0.02 -0.00 -0.04 1.41 1.38 2gqbA4 GLN 24 H -0.00 0.19 0.15 -0.55 8.47 8.26 2gqbA4 GLN 24 HA -0.00 0.12 0.92 -0.75 4.36 4.65 2gqbA4 GLN 24 HB2 -0.00 0.00 0.09 -0.04 2.15 2.20 2gqbA4 GLN 24 HB3 -0.00 0.05 0.04 -0.04 2.02 2.07 2gqbA4 GLN 24 HG2 -0.00 0.03 -0.17 -0.04 2.40 2.22 2gqbA4 GLN 24 HG3 -0.00 0.00 -0.01 -0.04 2.39 2.34 2gqbA4 GLN 24 HE21 -0.00 0.05 -0.55 -0.04 6.97 6.43 2gqbA4 GLN 24 HE22 -0.00 -0.05 -0.05 -0.04 7.69 7.55 2gqbA4 ALA 25 H -0.00 0.09 0.13 -0.55 8.40 8.07 2gqbA4 ALA 25 HA -0.00 0.12 0.42 -0.75 4.34 4.12 2gqbA4 ALA 25 HB3 0.00 0.00 0.04 -0.04 1.41 1.42 2gqbA4 PRO 26 HA -0.00 0.07 0.37 -0.51 4.44 4.37 2gqbA4 PRO 26 HB2 -0.00 -0.01 0.22 -0.04 2.28 2.45 2gqbA4 PRO 26 HB3 -0.00 0.03 0.10 -0.04 2.02 2.11 2gqbA4 PRO 26 HG2 -0.00 0.02 0.11 -0.04 2.03 2.11 2gqbA4 PRO 26 HG3 -0.00 0.09 0.10 -0.04 2.03 2.18 2gqbA4 PRO 26 HD2 -0.00 0.06 0.16 -0.04 3.68 3.86 2gqbA4 PRO 26 HD3 -0.00 0.15 0.24 -0.04 3.65 4.00 2gqbA4 ALA 27 H -0.00 0.38 0.24 -0.55 8.40 8.48 2gqbA4 ALA 27 HA -0.00 0.13 0.77 -0.75 4.34 4.48 2gqbA4 ALA 27 HB3 -0.00 -0.00 0.01 -0.04 1.41 1.38 2gqbA4 THR 28 H -0.00 0.26 0.05 -0.55 8.28 8.04 2gqbA4 THR 28 HA -0.00 0.20 0.92 -0.75 4.39 4.75 2gqbA4 THR 28 HB -0.00 0.01 -0.03 -0.04 4.32 4.26 2gqbA4 THR 28 HG23 -0.00 -0.05 0.06 -0.04 1.22 1.18 2gqbA4 THR 29 H -0.00 0.24 0.17 -0.55 8.28 8.14 2gqbA4 THR 29 HA -0.00 0.08 0.42 -0.75 4.39 4.13 2gqbA4 THR 29 HB -0.00 0.01 0.09 -0.04 4.32 4.38 2gqbA4 THR 29 HG23 -0.00 -0.01 0.05 -0.04 1.22 1.22 2gqbA4 GLY 30 H -0.00 0.21 -0.31 -0.55 8.43 7.79 2gqbA4 GLY 30 HA2 -0.00 0.09 0.17 -0.51 4.01 3.76 2gqbA4 GLY 30 HA3 -0.00 0.14 0.88 -0.51 4.01 4.52 2gqbA4 ALA 31 H -0.00 0.20 0.03 -0.55 8.40 8.08 2gqbA4 ALA 31 HA -0.00 0.13 0.41 -0.75 4.34 4.13 2gqbA4 ALA 31 HB3 -0.00 0.01 0.06 -0.04 1.41 1.44 2gqbA4 ALA 32 H -0.00 0.03 -0.32 -0.55 8.40 7.56 2gqbA4 ALA 32 HA -0.00 0.13 0.70 -0.75 4.34 4.42 2gqbA4 ALA 32 HB3 -0.00 0.00 0.06 -0.04 1.41 1.43 2gqbA4 GLY 33 H -0.00 0.27 0.00 -0.55 8.43 8.15 2gqbA4 GLY 33 HA2 -0.00 0.17 0.83 -0.51 4.01 4.49 2gqbA4 GLY 33 HA3 -0.00 0.09 0.27 -0.51 4.01 3.86 2gqbA4 THR 34 H -0.00 0.08 -0.17 -0.55 8.28 7.65 2gqbA4 THR 34 HA -0.00 0.06 0.56 -0.75 4.39 4.25 2gqbA4 THR 34 HB -0.00 0.01 0.12 -0.04 4.32 4.40 2gqbA4 THR 34 HG23 -0.00 0.01 -0.09 -0.04 1.22 1.10 2gqbA4 ALA 35 H -0.00 0.21 0.24 -0.55 8.40 8.30 2gqbA4 ALA 35 HA -0.00 0.18 0.83 -0.75 4.34 4.60 2gqbA4 ALA 35 HB3 -0.00 0.02 -0.06 -0.04 1.41 1.33 2gqbA4 PRO 36 HA -0.00 -0.01 0.44 -0.51 4.44 4.36 2gqbA4 PRO 36 HB2 -0.00 0.07 0.11 -0.04 2.28 2.42 2gqbA4 PRO 36 HB3 -0.00 0.02 0.11 -0.04 2.02 2.11 2gqbA4 PRO 36 HG2 -0.00 0.07 0.11 -0.04 2.03 2.16 2gqbA4 PRO 36 HG3 -0.00 0.02 0.08 -0.04 2.03 2.09 2gqbA4 PRO 36 HD2 -0.00 0.14 0.21 -0.04 3.68 3.98 2gqbA4 PRO 36 HD3 -0.00 0.17 0.20 -0.04 3.65 3.98 2gqbA4 THR 37 H -0.00 0.11 0.18 -0.55 8.28 8.02 2gqbA4 THR 37 HA -0.00 0.20 0.60 -0.75 4.39 4.44 2gqbA4 THR 37 HB -0.00 0.00 0.24 -0.04 4.32 4.52 2gqbA4 THR 37 HG23 -0.00 0.03 0.04 -0.04 1.22 1.25 2gqbA4 ALA 38 H -0.00 0.12 -0.77 -0.55 8.40 7.20 2gqbA4 ALA 38 HA -0.00 0.25 0.89 -0.75 4.34 4.73 2gqbA4 ALA 38 HB3 -0.00 -0.01 -0.00 -0.04 1.41 1.36 2gqbA4 PRO 39 HA -0.00 0.10 0.68 -0.51 4.44 4.71 2gqbA4 PRO 39 HB2 -0.00 0.01 -0.06 -0.04 2.28 2.19 2gqbA4 PRO 39 HB3 -0.00 0.04 0.01 -0.04 2.02 2.03 2gqbA4 PRO 39 HG2 -0.00 0.00 0.06 -0.04 2.03 2.06 2gqbA4 PRO 39 HG3 -0.00 0.05 -0.04 -0.04 2.03 1.99 2gqbA4 PRO 39 HD2 -0.00 0.06 0.23 -0.04 3.68 3.93 2gqbA4 PRO 39 HD3 -0.00 0.44 0.17 -0.04 3.65 4.22 2gqbA4 GLN 40 H -0.00 0.18 0.11 -0.55 8.47 8.21 2gqbA4 GLN 40 HA -0.00 0.22 0.89 -0.75 4.36 4.72 2gqbA4 GLN 40 HB2 -0.00 -0.01 -0.03 -0.04 2.15 2.07 2gqbA4 GLN 40 HB3 -0.00 -0.02 0.13 -0.04 2.02 2.09 2gqbA4 GLN 40 HG2 -0.00 0.04 -0.36 -0.04 2.40 2.04 2gqbA4 GLN 40 HG3 -0.00 0.01 -0.02 -0.04 2.39 2.34 2gqbA4 GLN 40 HE21 -0.00 0.02 -0.03 -0.04 6.97 6.92 2gqbA4 GLN 40 HE22 -0.00 -0.04 -0.02 -0.04 7.69 7.58 2gqbA4 PRO 41 HA -0.00 0.09 0.59 -0.51 4.44 4.61 2gqbA4 PRO 41 HB2 0.00 -0.02 0.06 -0.04 2.28 2.29 2gqbA4 PRO 41 HB3 -0.00 0.03 0.04 -0.04 2.02 2.05 2gqbA4 PRO 41 HG2 -0.00 -0.00 0.09 -0.04 2.03 2.08 2gqbA4 PRO 41 HG3 -0.00 0.06 0.00 -0.04 2.03 2.05 2gqbA4 PRO 41 HD2 -0.00 0.05 0.22 -0.04 3.68 3.91 2gqbA4 PRO 41 HD3 -0.00 0.41 0.30 -0.04 3.65 4.32 2gqbA4 THR 42 H -0.00 0.29 0.17 -0.55 8.28 8.19 2gqbA4 THR 42 HA 0.00 0.05 0.73 -0.75 4.39 4.42 2gqbA4 THR 42 HB -0.00 0.03 0.05 -0.04 4.32 4.36 2gqbA4 THR 42 HG23 0.00 0.05 -0.01 -0.04 1.22 1.22 2gqbA4 ALA 43 H 0.00 0.07 0.10 -0.55 8.40 8.02 2gqbA4 ALA 43 HA 0.00 0.10 0.39 -0.75 4.34 4.08 2gqbA4 ALA 43 HB3 0.00 -0.01 0.06 -0.04 1.41 1.42 2gqbA4 ALA 44 H 0.01 0.14 0.02 -0.55 8.40 8.03 2gqbA4 ALA 44 HA 0.00 0.17 0.84 -0.75 4.34 4.60 2gqbA4 ALA 44 HB3 0.00 0.06 0.09 -0.04 1.41 1.52 2gqbA4 PRO 45 HA 0.02 0.09 0.32 -0.51 4.44 4.35 2gqbA4 PRO 45 HB2 0.01 0.03 0.14 -0.04 2.28 2.42 2gqbA4 PRO 45 HB3 0.01 -0.01 0.09 -0.04 2.02 2.06 2gqbA4 PRO 45 HG2 0.01 0.04 -0.04 -0.04 2.03 2.00 2gqbA4 PRO 45 HG3 0.01 0.01 0.02 -0.04 2.03 2.03 2gqbA4 PRO 45 HD2 0.01 0.15 0.13 -0.04 3.68 3.92 2gqbA4 PRO 45 HD3 0.01 0.11 -0.10 -0.04 3.65 3.62 2gqbA4 SER 46 H 0.02 0.15 -0.84 -0.55 8.46 7.23 2gqbA4 SER 46 HA 0.04 0.24 0.65 -0.75 4.49 4.67 2gqbA4 SER 46 HB2 0.02 0.03 -0.22 -0.04 3.95 3.74 2gqbA4 SER 46 HB3 0.01 -0.08 -0.05 -0.04 3.93 3.77 2gqbA4 ILE 47 H 0.07 0.83 0.23 -0.55 8.25 8.83 2gqbA4 ILE 47 HA -0.03 0.17 0.87 -0.75 4.18 4.44 2gqbA4 ILE 47 HB 0.12 -0.05 -0.07 -0.04 1.89 1.85 2gqbA4 ILE 47 HG12 0.12 0.00 -0.13 -0.04 1.49 1.45 2gqbA4 ILE 47 HG13 0.26 0.03 -0.03 -0.04 1.21 1.43 2gqbA4 ILE 47 HG23 -0.42 -0.02 -0.23 -0.04 0.93 0.23 2gqbA4 ILE 47 HD13 0.01 0.04 -0.02 -0.04 0.88 0.87 2gqbA4 ASP 48 H -0.06 0.29 0.14 -0.55 8.40 8.22 2gqbA4 ASP 48 HA -0.04 0.01 0.65 -0.75 4.63 4.50 2gqbA4 ASP 48 HB2 -0.02 0.10 0.12 -0.04 2.71 2.86 2gqbA4 ASP 48 HB3 -0.05 0.01 0.19 -0.04 2.70 2.81 2gqbA4 VAL 49 H -0.09 0.55 0.45 -0.55 8.24 8.60 2gqbA4 VAL 49 HA -0.29 0.16 0.44 -0.75 4.13 3.68 2gqbA4 VAL 49 HB -0.18 0.09 0.06 -0.04 2.12 2.06 2gqbA4 VAL 49 HG13 -0.37 -0.02 -0.02 -0.04 0.97 0.51 2gqbA4 VAL 49 HG23 -0.28 0.03 0.00 -0.04 0.95 0.66 2gqbA4 ALA 50 H -0.06 0.17 -0.02 -0.55 8.40 7.94 2gqbA4 ALA 50 HA -0.06 0.02 0.34 -0.75 4.34 3.89 2gqbA4 ALA 50 HB3 0.14 0.02 0.08 -0.04 1.41 1.62 2gqbA4 PRO 51 HA 0.01 0.04 0.35 -0.51 4.44 4.33 2gqbA4 PRO 51 HB2 -0.03 0.08 -0.11 -0.04 2.28 2.17 2gqbA4 PRO 51 HB3 -0.01 0.02 0.05 -0.04 2.02 2.04 2gqbA4 PRO 51 HG2 -0.07 0.23 -0.04 -0.04 2.03 2.11 2gqbA4 PRO 51 HG3 -0.03 0.04 0.01 -0.04 2.03 2.01 2gqbA4 PRO 51 HD2 -0.06 0.02 -0.39 -0.04 3.68 3.21 2gqbA4 PRO 51 HD3 0.00 0.10 0.03 -0.04 3.65 3.75 2gqbA4 ILE 52 H -0.14 0.22 -0.48 -0.55 8.25 7.30 2gqbA4 ILE 52 HA -0.11 0.06 0.31 -0.75 4.18 3.69 2gqbA4 ILE 52 HB -0.26 0.08 0.14 -0.04 1.89 1.81 2gqbA4 ILE 52 HG12 -0.12 -0.05 0.01 -0.04 1.49 1.29 2gqbA4 ILE 52 HG13 -0.16 0.08 0.07 -0.04 1.21 1.16 2gqbA4 ILE 52 HG23 -0.17 -0.01 -0.05 -0.04 0.93 0.66 2gqbA4 ILE 52 HD13 -0.23 0.01 0.02 -0.04 0.88 0.64 2gqbA4 LEU 53 H -0.35 0.50 -0.11 -0.55 8.37 7.86 2gqbA4 LEU 53 HA -0.28 0.14 0.46 -0.75 4.35 3.91 2gqbA4 LEU 53 HB2 -1.55 0.05 0.09 -0.04 1.64 0.19 2gqbA4 LEU 53 HB3 -1.32 -0.11 -0.02 -0.04 1.64 0.15 2gqbA4 LEU 53 HG -0.61 0.16 0.02 -0.04 1.64 1.16 2gqbA4 LEU 53 HD13 -0.92 -0.03 -0.07 -0.04 0.93 -0.13 2gqbA4 LEU 53 HD23 -0.29 0.00 -0.13 -0.04 0.89 0.44 2gqbA4 ASP 54 H -0.05 0.67 0.04 -0.55 8.40 8.51 2gqbA4 ASP 54 HA 0.41 -0.01 0.39 -0.75 4.63 4.66 2gqbA4 ASP 54 HB2 0.35 0.00 0.11 -0.04 2.71 3.13 2gqbA4 ASP 54 HB3 0.12 0.03 0.09 -0.04 2.70 2.89 2gqbA4 LYS 55 H 0.01 0.51 -0.21 -0.55 8.42 8.18 2gqbA4 LYS 55 HA 0.03 0.04 0.58 -0.75 4.32 4.22 2gqbA4 LYS 55 HB2 -0.02 0.31 0.13 -0.04 1.87 2.26 2gqbA4 LYS 55 HB3 -0.01 0.01 -0.03 -0.04 1.79 1.72 2gqbA4 LYS 55 HG2 -0.00 0.02 0.02 -0.04 1.46 1.46 2gqbA4 LYS 55 HG3 0.02 -0.05 0.04 -0.04 1.46 1.42 2gqbA4 LYS 55 HD2 -0.01 0.11 0.03 -0.04 1.69 1.78 2gqbA4 LYS 55 HD3 0.01 -0.03 -0.00 -0.04 1.68 1.61 2gqbA4 LYS 55 HE2 0.03 -0.09 0.02 -0.04 2.99 2.91 2gqbA4 LYS 55 HE3 0.03 -0.09 0.02 -0.04 2.99 2.91 2gqbA4 ALA 56 H -0.03 0.22 -0.46 -0.55 8.40 7.59 2gqbA4 ALA 56 HA -0.01 0.07 0.46 -0.75 4.34 4.11 2gqbA4 ALA 56 HB3 -0.05 0.10 0.11 -0.04 1.41 1.52 2gqbA4 VAL 57 H 0.07 0.33 -0.48 -0.55 8.24 7.62 2gqbA4 VAL 57 HA 0.09 -0.04 0.40 -0.75 4.13 3.82 2gqbA4 VAL 57 HB 0.12 0.22 0.21 -0.04 2.12 2.62 2gqbA4 VAL 57 HG13 0.08 -0.06 0.01 -0.04 0.97 0.96 2gqbA4 VAL 57 HG23 0.30 0.05 0.05 -0.04 0.95 1.31 2gqbA4 LYS 58 H 0.05 0.28 -0.13 -0.55 8.42 8.06 2gqbA4 LYS 58 HA 0.03 0.12 0.41 -0.75 4.32 4.13 2gqbA4 LYS 58 HB2 0.02 -0.01 0.07 -0.04 1.87 1.91 2gqbA4 LYS 58 HB3 0.03 -0.04 0.09 -0.04 1.79 1.83 2gqbA4 LYS 58 HG2 0.03 0.17 0.16 -0.04 1.46 1.78 2gqbA4 LYS 58 HG3 0.02 0.03 -0.13 -0.04 1.46 1.33 2gqbA4 LYS 58 HD2 0.03 -0.02 0.05 -0.04 1.69 1.71 2gqbA4 LYS 58 HD3 0.02 -0.01 0.04 -0.04 1.68 1.69 2gqbA4 LYS 58 HE2 0.01 0.01 -0.02 -0.04 2.99 2.96 2gqbA4 LYS 58 HE3 0.02 -0.01 0.01 -0.04 2.99 2.96 2gqbA4 ALA 59 H 0.02 0.23 -0.36 -0.55 8.40 7.74 2gqbA4 ALA 59 HA 0.01 0.03 0.47 -0.75 4.34 4.10 2gqbA4 ALA 59 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 2gqbA4 LYS 60 H 0.02 0.46 -0.21 -0.55 8.42 8.14 2gqbA4 LYS 60 HA 0.01 0.09 0.59 -0.75 4.32 4.25 2gqbA4 LYS 60 HB2 0.02 0.26 0.20 -0.04 1.87 2.31 2gqbA4 LYS 60 HB3 0.03 -0.17 0.09 -0.04 1.79 1.70 2gqbA4 LYS 60 HG2 0.03 -0.14 -0.18 -0.04 1.46 1.13 2gqbA4 LYS 60 HG3 0.02 -0.10 -0.05 -0.04 1.46 1.29 2gqbA4 LYS 60 HD2 0.01 -0.02 0.07 -0.04 1.69 1.71 2gqbA4 LYS 60 HD3 0.01 0.36 0.04 -0.04 1.68 2.06 2gqbA4 LYS 60 HE2 0.02 -0.02 -0.13 -0.04 2.99 2.81 2gqbA4 LYS 60 HE3 0.01 -0.14 -0.02 -0.04 2.99 2.80 2gqbA4 GLY 61 H 0.02 0.43 -0.10 -0.55 8.43 8.23 2gqbA4 GLY 61 HA2 0.02 0.11 0.21 -0.51 4.01 3.84 2gqbA4 GLY 61 HA3 0.01 0.15 0.81 -0.51 4.01 4.48 2gqbA4 GLU 62 H 0.03 0.09 -0.06 -0.55 8.60 8.11 2gqbA4 GLU 62 HA 0.02 0.16 0.53 -0.75 4.29 4.24 2gqbA4 GLU 62 HB2 0.03 -0.04 -0.12 -0.04 2.09 1.91 2gqbA4 GLU 62 HB3 0.02 -0.07 0.01 -0.04 1.99 1.91 2gqbA4 GLU 62 HG2 0.02 0.04 -0.12 -0.04 2.34 2.23 2gqbA4 GLU 62 HG3 0.02 0.07 -0.13 -0.04 2.34 2.26 2gqbA4 LYS 63 H 0.02 0.13 0.02 -0.55 8.42 8.04 2gqbA4 LYS 63 HA 0.03 0.24 0.89 -0.75 4.32 4.73 2gqbA4 LYS 63 HB2 0.01 0.04 0.08 -0.04 1.87 1.96 2gqbA4 LYS 63 HB3 0.00 -0.05 0.20 -0.04 1.79 1.90 2gqbA4 LYS 63 HG2 0.00 0.07 0.02 -0.04 1.46 1.51 2gqbA4 LYS 63 HG3 -0.00 -0.01 0.01 -0.04 1.46 1.42 2gqbA4 LYS 63 HD2 -0.02 -0.05 -0.05 -0.04 1.69 1.53 2gqbA4 LYS 63 HD3 -0.01 0.01 -0.44 -0.04 1.68 1.20 2gqbA4 LYS 63 HE2 -0.05 -0.08 -0.13 -0.04 2.99 2.70 2gqbA4 LYS 63 HE3 -0.02 0.07 -0.07 -0.04 2.99 2.93 2gqbA4 LEU 64 H 0.06 0.41 -0.31 -0.55 8.37 7.98 2gqbA4 LEU 64 HA 0.05 0.02 0.56 -0.75 4.35 4.22 2gqbA4 LEU 64 HB2 0.15 0.04 0.01 -0.04 1.64 1.80 2gqbA4 LEU 64 HB3 0.14 -0.10 -0.13 -0.04 1.64 1.51 2gqbA4 LEU 64 HG 0.06 0.09 -0.09 -0.04 1.64 1.66 2gqbA4 LEU 64 HD13 0.07 0.05 -0.04 -0.04 0.93 0.97 2gqbA4 LEU 64 HD23 0.05 -0.01 -0.10 -0.04 0.89 0.79 2gqbA4 GLU 65 H 0.03 0.13 0.06 -0.55 8.60 8.28 2gqbA4 GLU 65 HA -0.14 0.24 0.90 -0.75 4.29 4.54 2gqbA4 GLU 65 HB2 -0.07 0.16 -0.04 -0.04 2.09 2.11 2gqbA4 GLU 65 HB3 -0.06 -0.04 0.21 -0.04 1.99 2.06 2gqbA4 GLU 65 HG2 -0.12 0.09 0.01 -0.04 2.34 2.28 2gqbA4 GLU 65 HG3 -0.17 -0.30 -0.03 -0.04 2.34 1.80 2gqbA4 TRP 66 H -0.17 0.33 -0.09 -0.55 7.97 7.51 2gqbA4 TRP 66 HA 0.06 0.21 0.48 -0.75 4.62 4.62 2gqbA4 TRP 66 HB2 0.08 0.06 0.04 -0.04 3.23 3.37 2gqbA4 TRP 66 HB3 0.04 -0.01 -0.07 -0.04 3.23 3.16 2gqbA4 TRP 66 HD1 0.02 0.06 -0.16 -0.04 7.22 7.09 2gqbA4 TRP 66 HE1 0.01 0.04 -0.19 -0.04 10.20 10.01 2gqbA4 TRP 66 HE3 0.10 0.02 -0.34 -0.04 7.59 7.32 2gqbA4 TRP 66 HZ2 0.01 0.02 0.03 -0.04 7.44 7.46 2gqbA4 TRP 66 HZ3 0.05 0.04 -0.06 -0.04 7.13 7.11 2gqbA4 TRP 66 HH2 0.02 -0.03 0.03 -0.04 7.19 7.17 2gqbA4 ARG 67 H -0.53 0.00 -0.33 -0.55 8.46 7.05 2gqbA4 ARG 67 HA -0.21 0.13 0.28 -0.75 4.34 3.79 2gqbA4 ARG 67 HB2 -0.34 -0.03 -0.04 -0.04 1.90 1.44 2gqbA4 ARG 67 HB3 -0.28 0.08 -0.07 -0.04 1.80 1.49 2gqbA4 ARG 67 HG2 -1.22 0.04 -0.04 -0.04 1.67 0.41 2gqbA4 ARG 67 HG3 -1.28 -0.12 0.01 -0.04 1.67 0.24 2gqbA4 ARG 67 HD2 -0.35 0.00 -0.03 -0.04 3.22 2.81 2gqbA4 ARG 67 HD3 -0.32 0.02 -0.05 -0.04 3.22 2.83 2gqbA4 THR 68 H -0.21 -0.05 -0.35 -0.55 8.28 7.11 2gqbA4 THR 68 HA -0.52 0.27 0.86 -0.75 4.39 4.25 2gqbA4 THR 68 HB -0.20 0.04 -0.20 -0.04 4.32 3.92 2gqbA4 THR 68 HG23 -0.15 -0.02 -0.11 -0.04 1.22 0.89 2gqbA4 SER 69 H -0.16 0.21 0.10 -0.55 8.46 8.06 2gqbA4 SER 69 HA -0.09 0.16 0.83 -0.75 4.49 4.63 2gqbA4 SER 69 HB2 -0.00 0.17 0.24 -0.04 3.95 4.31 2gqbA4 SER 69 HB3 0.00 -0.15 0.09 -0.04 3.93 3.82 2gqbA4 ILE 70 H 0.07 0.24 0.23 -0.55 8.25 8.24 2gqbA4 ILE 70 HA 0.31 0.21 0.48 -0.75 4.18 4.43 2gqbA4 ILE 70 HB 0.22 0.13 0.03 -0.04 1.89 2.23 2gqbA4 ILE 70 HG12 0.06 0.04 -0.25 -0.04 1.49 1.29 2gqbA4 ILE 70 HG13 0.09 -0.08 -0.15 -0.04 1.21 1.03 2gqbA4 ILE 70 HG23 0.09 -0.01 0.03 -0.04 0.93 1.00 2gqbA4 ILE 70 HD13 0.06 0.02 -0.00 -0.04 0.88 0.92 2gqbA4 VAL 71 H 0.07 0.08 -0.00 -0.55 8.24 7.85 2gqbA4 VAL 71 HA 0.07 0.08 0.36 -0.75 4.13 3.89 2gqbA4 VAL 71 HB 0.04 -0.01 0.05 -0.04 2.12 2.17 2gqbA4 VAL 71 HG13 0.04 0.02 -0.02 -0.04 0.97 0.97 2gqbA4 VAL 71 HG23 0.05 0.00 0.05 -0.04 0.95 1.01 2gqbA4 ASP 72 H 0.08 0.05 -0.43 -0.55 8.40 7.55 2gqbA4 ASP 72 HA 0.07 0.12 0.26 -0.75 4.63 4.33 2gqbA4 ASP 72 HB2 0.12 0.24 -0.16 -0.04 2.71 2.87 2gqbA4 ASP 72 HB3 0.12 -0.04 -0.15 -0.04 2.70 2.58 2gqbA4 LEU 73 H 0.17 0.29 -0.23 -0.55 8.37 8.05 2gqbA4 LEU 73 HA 0.11 0.09 0.34 -0.75 4.35 4.13 2gqbA4 LEU 73 HB2 0.05 0.04 0.00 -0.04 1.64 1.69 2gqbA4 LEU 73 HB3 0.31 -0.05 0.07 -0.04 1.64 1.93 2gqbA4 LEU 73 HG 0.18 0.02 0.11 -0.04 1.64 1.92 2gqbA4 LEU 73 HD13 0.07 -0.00 -0.23 -0.04 0.93 0.73 2gqbA4 LEU 73 HD23 0.29 0.03 0.01 -0.04 0.89 1.18 2gqbA4 MET 74 H 0.09 0.28 -0.47 -0.55 8.47 7.82 2gqbA4 MET 74 HA 0.04 0.04 0.31 -0.75 4.52 4.16 2gqbA4 MET 74 HB2 0.07 0.06 0.04 -0.04 2.15 2.28 2gqbA4 MET 74 HB3 0.06 0.15 0.14 -0.04 2.03 2.34 2gqbA4 MET 74 HG2 0.04 -0.03 -0.30 -0.04 2.63 2.30 2gqbA4 MET 74 HG3 0.04 -0.01 -0.07 -0.04 2.56 2.48 2gqbA4 MET 74 HE3 0.05 -0.01 -0.02 -0.04 2.10 2.08 2gqbA4 LYS 75 H 0.05 0.42 -0.15 -0.55 8.42 8.19 2gqbA4 LYS 75 HA 0.02 -0.03 0.51 -0.75 4.32 4.06 2gqbA4 LYS 75 HB2 0.03 0.06 -0.04 -0.04 1.87 1.87 2gqbA4 LYS 75 HB3 0.03 -0.07 -0.02 -0.04 1.79 1.68 2gqbA4 LYS 75 HG2 0.05 0.26 0.16 -0.04 1.46 1.88 2gqbA4 LYS 75 HG3 0.05 0.14 0.02 -0.04 1.46 1.63 2gqbA4 LYS 75 HD2 0.03 0.03 -0.08 -0.04 1.69 1.64 2gqbA4 LYS 75 HD3 0.03 -0.02 -0.04 -0.04 1.68 1.61 2gqbA4 LYS 75 HE2 0.04 -0.09 -0.20 -0.04 2.99 2.70 2gqbA4 LYS 75 HE3 0.05 -0.04 -0.04 -0.04 2.99 2.92 2gqbA4 ALA 76 H 0.04 0.25 -0.37 -0.55 8.40 7.78 2gqbA4 ALA 76 HA 0.03 0.02 0.23 -0.75 4.34 3.86 2gqbA4 ALA 76 HB3 0.03 0.02 -0.00 -0.04 1.41 1.41 2gqbA4 LEU 77 H -0.00 0.26 -0.32 -0.55 8.37 7.75 2gqbA4 LEU 77 HA -0.03 0.08 0.56 -0.75 4.35 4.21 2gqbA4 LEU 77 HB2 -0.01 -0.03 0.12 -0.04 1.64 1.68 2gqbA4 LEU 77 HB3 -0.02 0.01 0.03 -0.04 1.64 1.62 2gqbA4 LEU 77 HG -0.03 0.09 0.01 -0.04 1.64 1.67 2gqbA4 LEU 77 HD13 -0.07 -0.00 -0.10 -0.04 0.93 0.71 2gqbA4 LEU 77 HD23 -0.06 -0.04 -0.04 -0.04 0.89 0.71 2gqbA4 ASP 78 H -0.00 0.12 -0.11 -0.55 8.40 7.86 2gqbA4 ASP 78 HA 0.00 0.17 0.37 -0.75 4.63 4.42 2gqbA4 ASP 78 HB2 -0.01 0.29 -0.04 -0.04 2.71 2.92 2gqbA4 ASP 78 HB3 -0.01 -0.09 0.03 -0.04 2.70 2.59 2gqbA4 ILE 79 H 0.01 0.41 0.19 -0.55 8.25 8.31 2gqbA4 ILE 79 HA 0.01 0.15 0.71 -0.75 4.18 4.30 2gqbA4 ILE 79 HB 0.02 0.04 -0.34 -0.04 1.89 1.58 2gqbA4 ILE 79 HG12 0.01 0.01 -0.50 -0.04 1.49 0.97 2gqbA4 ILE 79 HG13 0.01 -0.08 -0.07 -0.04 1.21 1.03 2gqbA4 ILE 79 HG23 0.02 -0.13 -0.04 -0.04 0.93 0.74 2gqbA4 ILE 79 HD13 -0.01 0.04 0.05 -0.04 0.88 0.92 2gqbA4 ASP 80 H 0.01 0.16 0.10 -0.55 8.40 8.13 2gqbA4 ASP 80 HA 0.01 0.20 0.29 -0.75 4.63 4.38 2gqbA4 ASP 80 HB2 0.02 -0.18 0.08 -0.04 2.71 2.59 2gqbA4 ASP 80 HB3 0.02 0.02 0.06 -0.04 2.70 2.76 2gqbA4 SER 81 H 0.03 0.01 -0.42 -0.55 8.46 7.53 2gqbA4 SER 81 HA 0.04 -0.06 0.22 -0.75 4.49 3.94 2gqbA4 SER 81 HB2 0.04 -0.07 0.16 -0.04 3.95 4.04 2gqbA4 SER 81 HB3 0.03 0.05 -0.08 -0.04 3.93 3.89 2gqbA4 SER 82 H 0.03 -0.13 -0.66 -0.55 8.46 7.16 2gqbA4 SER 82 HA 0.03 0.30 0.58 -0.75 4.49 4.64 2gqbA4 SER 82 HB2 0.02 0.24 -0.01 -0.04 3.95 4.16 2gqbA4 SER 82 HB3 0.02 -0.12 0.02 -0.04 3.93 3.81 2gqbA4 LEU 83 H 0.03 0.23 0.12 -0.55 8.37 8.20 2gqbA4 LEU 83 HA 0.05 0.13 0.33 -0.75 4.35 4.10 2gqbA4 LEU 83 HB2 0.03 0.07 0.15 -0.04 1.64 1.85 2gqbA4 LEU 83 HB3 0.03 -0.04 0.16 -0.04 1.64 1.75 2gqbA4 LEU 83 HG 0.03 0.07 0.01 -0.04 1.64 1.71 2gqbA4 LEU 83 HD13 0.05 0.00 -0.25 -0.04 0.93 0.69 2gqbA4 LEU 83 HD23 0.06 0.00 0.02 -0.04 0.89 0.93 2gqbA4 SER 84 H 0.03 0.14 -0.05 -0.55 8.46 8.04 2gqbA4 SER 84 HA 0.05 0.12 0.28 -0.75 4.49 4.19 2gqbA4 SER 84 HB2 0.02 -0.02 0.00 -0.04 3.95 3.91 2gqbA4 SER 84 HB3 0.02 0.09 0.05 -0.04 3.93 4.06 2gqbA4 ALA 85 H 0.04 0.05 -0.72 -0.55 8.40 7.22 2gqbA4 ALA 85 HA 0.04 0.12 0.40 -0.75 4.34 4.14 2gqbA4 ALA 85 HB3 0.04 0.05 -0.00 -0.04 1.41 1.45 2gqbA4 ARG 86 H 0.06 0.55 -0.05 -0.55 8.46 8.46 2gqbA4 ARG 86 HA 0.08 0.02 0.32 -0.75 4.34 4.00 2gqbA4 ARG 86 HB2 0.06 -0.02 0.00 -0.04 1.90 1.90 2gqbA4 ARG 86 HB3 0.06 0.01 0.04 -0.04 1.80 1.87 2gqbA4 ARG 86 HG2 0.06 0.28 0.04 -0.04 1.67 2.01 2gqbA4 ARG 86 HG3 0.08 0.05 -0.02 -0.04 1.67 1.73 2gqbA4 ARG 86 HD2 0.04 -0.03 -0.07 -0.04 3.22 3.12 2gqbA4 ARG 86 HD3 0.04 -0.01 -0.04 -0.04 3.22 3.17 2gqbA4 LYS 87 H 0.10 0.46 -0.34 -0.55 8.42 8.09 2gqbA4 LYS 87 HA 0.35 0.04 0.42 -0.75 4.32 4.38 2gqbA4 LYS 87 HB2 0.16 0.02 0.04 -0.04 1.87 2.06 2gqbA4 LYS 87 HB3 0.11 0.01 0.03 -0.04 1.79 1.90 2gqbA4 LYS 87 HG2 0.08 0.02 -0.19 -0.04 1.46 1.33 2gqbA4 LYS 87 HG3 0.30 -0.02 0.01 -0.04 1.46 1.71 2gqbA4 LYS 87 HD2 0.05 -0.03 -0.09 -0.04 1.69 1.58 2gqbA4 LYS 87 HD3 -0.02 0.03 -0.05 -0.04 1.68 1.60 2gqbA4 LYS 87 HE2 0.12 -0.01 -0.05 -0.04 2.99 3.01 2gqbA4 LYS 87 HE3 0.05 -0.01 -0.05 -0.04 2.99 2.94 2gqbA4 GLU 88 H 0.10 0.42 -0.23 -0.55 8.60 8.35 2gqbA4 GLU 88 HA 0.09 0.10 0.43 -0.75 4.29 4.16 2gqbA4 GLU 88 HB2 0.04 0.04 0.11 -0.04 2.09 2.24 2gqbA4 GLU 88 HB3 0.05 0.30 0.25 -0.04 1.99 2.55 2gqbA4 GLU 88 HG2 0.02 -0.01 0.06 -0.04 2.34 2.37 2gqbA4 GLU 88 HG3 0.05 -0.01 0.15 -0.04 2.34 2.49 2gqbA4 LEU 89 H 0.11 0.57 -0.03 -0.55 8.37 8.47 2gqbA4 LEU 89 HA 0.15 -0.09 0.43 -0.75 4.35 4.09 2gqbA4 LEU 89 HB2 0.09 -0.02 0.13 -0.04 1.64 1.80 2gqbA4 LEU 89 HB3 0.12 0.09 0.11 -0.04 1.64 1.92 2gqbA4 LEU 89 HG 0.13 0.05 -0.17 -0.04 1.64 1.61 2gqbA4 LEU 89 HD13 0.30 -0.01 0.08 -0.04 0.93 1.25 2gqbA4 LEU 89 HD23 0.09 0.01 -0.08 -0.04 0.89 0.87 2gqbA4 ALA 90 H 0.20 0.39 -0.35 -0.55 8.40 8.09 2gqbA4 ALA 90 HA 0.31 0.03 0.47 -0.75 4.34 4.39 2gqbA4 ALA 90 HB3 0.18 0.01 0.14 -0.04 1.41 1.70 2gqbA4 LYS 91 H 0.31 0.50 -0.17 -0.55 8.42 8.51 2gqbA4 LYS 91 HA 0.26 0.05 0.12 -0.75 4.32 3.99 2gqbA4 LYS 91 HB2 0.02 -0.00 0.05 -0.04 1.87 1.90 2gqbA4 LYS 91 HB3 0.05 0.03 0.11 -0.04 1.79 1.93 2gqbA4 LYS 91 HG2 0.12 0.05 0.26 -0.04 1.46 1.85 2gqbA4 LYS 91 HG3 0.08 0.04 -0.22 -0.04 1.46 1.33 2gqbA4 LYS 91 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.60 2gqbA4 LYS 91 HD3 0.01 -0.05 -0.09 -0.04 1.68 1.51 2gqbA4 LYS 91 HE2 0.04 -0.12 0.05 -0.04 2.99 2.92 2gqbA4 LYS 91 HE3 0.03 0.07 -0.02 -0.04 2.99 3.03 2gqbA4 GLU 92 H 0.20 0.28 -0.48 -0.55 8.60 8.06 2gqbA4 GLU 92 HA 0.15 0.11 0.57 -0.75 4.29 4.37 2gqbA4 GLU 92 HB2 0.38 0.06 0.14 -0.04 2.09 2.62 2gqbA4 GLU 92 HB3 0.38 -0.01 0.03 -0.04 1.99 2.35 2gqbA4 GLU 92 HG2 0.11 0.30 0.10 -0.04 2.34 2.82 2gqbA4 GLU 92 HG3 0.04 -0.32 0.08 -0.04 2.34 2.10 2gqbA4 LEU 93 H 0.23 0.21 -0.18 -0.55 8.37 8.08 2gqbA4 LEU 93 HA 0.05 0.14 0.56 -0.75 4.35 4.34 2gqbA4 LEU 93 HB2 0.13 -0.04 0.17 -0.04 1.64 1.85 2gqbA4 LEU 93 HB3 -0.13 -0.03 0.04 -0.04 1.64 1.48 2gqbA4 LEU 93 HG 0.05 0.07 0.05 -0.04 1.64 1.77 2gqbA4 LEU 93 HD13 -0.29 -0.05 -0.03 -0.04 0.93 0.51 2gqbA4 LEU 93 HD23 -0.59 0.02 -0.10 -0.04 0.89 0.18 2gqbA4 GLY 94 H 0.34 0.61 0.08 -0.55 8.43 8.92 2gqbA4 GLY 94 HA2 0.18 0.08 0.29 -0.51 4.01 4.06 2gqbA4 GLY 94 HA3 0.31 0.02 0.38 -0.51 4.01 4.21 2gqbA4 TYR 95 H 0.49 0.12 0.07 -0.55 8.29 8.42 2gqbA4 TYR 95 HA 0.11 -0.13 0.26 -0.75 4.56 4.04 2gqbA4 TYR 95 HB2 0.08 -0.03 -0.46 -0.04 3.06 2.60 2gqbA4 TYR 95 HB3 0.01 0.22 0.25 -0.04 2.98 3.42 2gqbA4 TYR 95 HD2 0.03 -0.00 -0.10 -0.04 7.15 7.03 2gqbA4 TYR 95 HE2 0.02 -0.03 -0.01 -0.04 6.85 6.79 2gqbA4 SER 96 H -0.43 0.15 -0.02 -0.55 8.46 7.61 2gqbA4 SER 96 HA -0.23 0.16 0.68 -0.75 4.49 4.35 2gqbA4 SER 96 HB2 -0.71 0.14 -0.24 -0.04 3.95 3.10 2gqbA4 SER 96 HB3 -0.95 -0.03 0.09 -0.04 3.93 3.00 2gqbA4 GLY 97 H -0.17 0.25 -0.12 -0.55 8.43 7.85 2gqbA4 GLY 97 HA2 -0.14 0.12 0.55 -0.51 4.01 4.03 2gqbA4 GLY 97 HA3 -0.21 0.07 0.30 -0.51 4.01 3.67 2gqbA4 ASP 98 H -0.08 -0.03 -0.03 -0.55 8.40 7.71 2gqbA4 ASP 98 HA -0.02 0.27 0.77 -0.75 4.63 4.90 2gqbA4 ASP 98 HB2 -0.01 0.07 -0.13 -0.04 2.71 2.60 2gqbA4 ASP 98 HB3 -0.03 -0.18 0.19 -0.04 2.70 2.63 2gqbA4 MET 99 H -0.04 0.19 0.17 -0.55 8.47 8.23 2gqbA4 MET 99 HA -0.02 0.19 0.53 -0.75 4.52 4.46 2gqbA4 MET 99 HB2 -0.03 0.08 0.09 -0.04 2.15 2.25 2gqbA4 MET 99 HB3 -0.03 0.04 0.12 -0.04 2.03 2.13 2gqbA4 MET 99 HG2 -0.06 -0.11 0.10 -0.04 2.63 2.52 2gqbA4 MET 99 HG3 -0.05 0.04 -0.19 -0.04 2.56 2.32 2gqbA4 MET 99 HE3 -0.03 0.01 0.02 -0.04 2.10 2.06 2gqbA4 ASN 100 H -0.06 -0.11 -0.15 -0.55 8.53 7.67 2gqbA4 ASN 100 HA -0.03 0.20 0.49 -0.75 4.76 4.66 2gqbA4 ASN 100 HB2 -0.05 -0.08 0.03 -0.04 2.88 2.75 2gqbA4 ASN 100 HB3 -0.08 0.07 0.00 -0.04 2.79 2.74 2gqbA4 ASN 100 HD21 -0.06 -0.20 -0.23 -0.04 7.03 6.50 2gqbA4 ASN 100 HD22 -0.13 0.33 -0.00 -0.04 7.74 7.89 2gqbA4 ASP 101 H -0.04 0.05 -0.63 -0.55 8.40 7.23 2gqbA4 ASP 101 HA -0.02 0.16 0.16 -0.75 4.63 4.18 2gqbA4 ASP 101 HB2 -0.02 0.17 -0.19 -0.04 2.71 2.63 2gqbA4 ASP 101 HB3 -0.01 -0.05 0.07 -0.04 2.70 2.67 2gqbA4 SER 102 H -0.01 0.19 0.18 -0.55 8.46 8.28 2gqbA4 SER 102 HA -0.00 0.12 0.47 -0.75 4.49 4.32 2gqbA4 SER 102 HB2 -0.00 0.05 0.06 -0.04 3.95 4.02 2gqbA4 SER 102 HB3 0.00 0.03 0.09 -0.04 3.93 4.01 2gqbA4 ALA 103 H -0.01 0.11 0.01 -0.55 8.40 7.96 2gqbA4 ALA 103 HA -0.00 0.08 0.31 -0.75 4.34 3.97 2gqbA4 ALA 103 HB3 -0.01 0.04 0.13 -0.04 1.41 1.53 2gqbA4 SER 104 H -0.00 0.47 0.02 -0.55 8.46 8.40 2gqbA4 SER 104 HA 0.04 0.10 0.48 -0.75 4.49 4.35 2gqbA4 SER 104 HB2 -0.02 -0.01 0.03 -0.04 3.95 3.92 2gqbA4 SER 104 HB3 0.02 0.02 0.11 -0.04 3.93 4.04 2gqbA4 MET 105 H 0.02 0.19 -0.57 -0.55 8.47 7.55 2gqbA4 MET 105 HA 0.12 0.08 0.44 -0.75 4.52 4.41 2gqbA4 MET 105 HB2 -0.04 0.14 0.17 -0.04 2.15 2.37 2gqbA4 MET 105 HB3 0.01 -0.00 0.16 -0.04 2.03 2.15 2gqbA4 MET 105 HG2 0.07 -0.07 -0.14 -0.04 2.63 2.45 2gqbA4 MET 105 HG3 0.01 0.05 0.09 -0.04 2.56 2.66 2gqbA4 MET 105 HE3 -0.01 -0.01 -0.06 -0.04 2.10 1.98 2gqbA4 ASN 106 H 0.05 0.59 -0.13 -0.55 8.53 8.49 2gqbA4 ASN 106 HA 0.08 -0.05 0.53 -0.75 4.76 4.57 2gqbA4 ASN 106 HB2 0.03 0.02 0.18 -0.04 2.88 3.06 2gqbA4 ASN 106 HB3 0.01 0.19 0.21 -0.04 2.79 3.16 2gqbA4 ASN 106 HD21 -0.03 0.09 0.00 -0.04 7.03 7.04 2gqbA4 ASN 106 HD22 -0.06 -0.09 -0.03 -0.04 7.74 7.52 2gqbA4 ILE 107 H 0.07 0.31 -0.18 -0.55 8.25 7.90 2gqbA4 ILE 107 HA 0.05 0.15 0.48 -0.75 4.18 4.10 2gqbA4 ILE 107 HB 0.09 0.02 0.20 -0.04 1.89 2.16 2gqbA4 ILE 107 HG12 -0.04 0.02 0.06 -0.04 1.49 1.49 2gqbA4 ILE 107 HG13 0.00 0.17 0.17 -0.04 1.21 1.51 2gqbA4 ILE 107 HG23 0.06 0.01 -0.07 -0.04 0.93 0.89 2gqbA4 ILE 107 HD13 -0.01 -0.02 0.00 -0.04 0.88 0.80 2gqbA4 TRP 108 H 0.27 0.68 0.03 -0.55 7.97 8.41 2gqbA4 TRP 108 HA 0.02 0.06 0.39 -0.75 4.62 4.33 2gqbA4 TRP 108 HB2 -0.00 0.01 0.14 -0.04 3.23 3.34 2gqbA4 TRP 108 HB3 -0.01 0.04 0.20 -0.04 3.23 3.41 2gqbA4 TRP 108 HD1 0.00 0.01 0.02 -0.04 7.22 7.21 2gqbA4 TRP 108 HE1 -0.00 0.05 -0.04 -0.04 10.20 10.16 2gqbA4 TRP 108 HE3 -0.02 0.08 0.02 -0.04 7.59 7.63 2gqbA4 TRP 108 HZ2 0.00 0.15 -0.17 -0.04 7.44 7.38 2gqbA4 TRP 108 HZ3 -0.02 -0.07 0.06 -0.04 7.13 7.05 2gqbA4 TRP 108 HH2 0.02 -0.13 -0.11 -0.04 7.19 6.93 2gqbA4 LEU 109 H 0.29 0.47 -0.19 -0.55 8.37 8.39 2gqbA4 LEU 109 HA -0.63 0.02 0.35 -0.75 4.35 3.33 2gqbA4 LEU 109 HB2 0.28 0.10 0.17 -0.04 1.64 2.15 2gqbA4 LEU 109 HB3 0.10 0.03 0.11 -0.04 1.64 1.84 2gqbA4 LEU 109 HG -0.00 -0.03 -0.08 -0.04 1.64 1.49 2gqbA4 LEU 109 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.83 2gqbA4 LEU 109 HD23 0.11 -0.03 -0.04 -0.04 0.89 0.89 2gqbA4 HIS 110 H 0.10 0.36 -0.41 -0.55 8.41 7.92 2gqbA4 HIS 110 HA -0.02 -0.06 0.34 -0.75 4.63 4.14 2gqbA4 HIS 110 HB2 0.02 0.04 0.16 -0.04 3.26 3.43 2gqbA4 HIS 110 HB3 0.00 0.17 0.15 -0.04 3.20 3.48 2gqbA4 HIS 110 HD2 0.08 -0.16 -0.49 -0.04 6.97 6.36 2gqbA4 HIS 110 HE1 0.09 0.11 -0.11 -0.04 7.75 7.79 2gqbA4 LYS 111 H -0.04 0.44 -0.22 -0.55 8.42 8.05 2gqbA4 LYS 111 HA -0.09 0.06 0.43 -0.75 4.32 3.96 2gqbA4 LYS 111 HB2 -0.18 0.06 0.18 -0.04 1.87 1.88 2gqbA4 LYS 111 HB3 -0.06 -0.03 0.04 -0.04 1.79 1.70 2gqbA4 LYS 111 HG2 0.08 0.02 0.09 -0.04 1.46 1.60 2gqbA4 LYS 111 HG3 0.03 -0.06 0.03 -0.04 1.46 1.42 2gqbA4 LYS 111 HD2 0.06 -0.08 0.01 -0.04 1.69 1.64 2gqbA4 LYS 111 HD3 0.09 0.08 -0.00 -0.04 1.68 1.81 2gqbA4 LYS 111 HE2 0.06 -0.06 -0.00 -0.04 2.99 2.94 2gqbA4 LYS 111 HE3 0.01 -0.04 -0.00 -0.04 2.99 2.91 2gqbA4 GLN 112 H -0.44 0.51 -0.02 -0.55 8.47 7.96 2gqbA4 GLN 112 HA -0.31 0.06 0.26 -0.75 4.36 3.62 2gqbA4 GLN 112 HB2 -0.95 0.06 0.11 -0.04 2.15 1.34 2gqbA4 GLN 112 HB3 -0.71 -0.03 0.11 -0.04 2.02 1.35 2gqbA4 GLN 112 HG2 -0.50 -0.01 -0.02 -0.04 2.40 1.83 2gqbA4 GLN 112 HG3 -0.40 -0.01 -0.11 -0.04 2.39 1.83 2gqbA4 GLN 112 HE21 -0.43 -0.00 0.02 -0.04 6.97 6.51 2gqbA4 GLN 112 HE22 -0.12 0.00 -0.01 -0.04 7.69 7.53 2gqbA4 VAL 113 H -0.29 0.58 -0.08 -0.55 8.24 7.90 2gqbA4 VAL 113 HA -0.25 0.01 0.38 -0.75 4.13 3.53 2gqbA4 VAL 113 HB -0.10 0.13 0.11 -0.04 2.12 2.21 2gqbA4 VAL 113 HG13 0.06 -0.03 -0.11 -0.04 0.97 0.84 2gqbA4 VAL 113 HG23 -0.04 -0.00 0.05 -0.04 0.95 0.91 2gqbA4 MET 114 H -0.19 0.44 -0.35 -0.55 8.47 7.82 2gqbA4 MET 114 HA -0.07 -0.04 0.40 -0.75 4.52 4.05 2gqbA4 MET 114 HB2 -0.17 0.22 0.16 -0.04 2.15 2.32 2gqbA4 MET 114 HB3 -0.07 -0.09 0.12 -0.04 2.03 1.95 2gqbA4 MET 114 HG2 -0.12 -0.12 0.03 -0.04 2.63 2.38 2gqbA4 MET 114 HG3 -0.39 0.25 0.12 -0.04 2.56 2.50 2gqbA4 MET 114 HE3 0.08 -0.02 0.00 -0.04 2.10 2.12 2gqbA4 SER 115 H -0.16 0.40 -0.43 -0.55 8.46 7.72 2gqbA4 SER 115 HA -0.08 0.04 0.50 -0.75 4.49 4.19 2gqbA4 SER 115 HB2 -0.12 0.02 0.10 -0.04 3.95 3.91 2gqbA4 SER 115 HB3 -0.17 0.20 0.11 -0.04 3.93 4.03 2gqbA4 LYS 116 H -0.15 0.39 -0.36 -0.55 8.42 7.75 2gqbA4 LYS 116 HA -0.10 0.19 0.82 -0.75 4.32 4.47 2gqbA4 LYS 116 HB2 -0.20 0.05 0.06 -0.04 1.87 1.74 2gqbA4 LYS 116 HB3 0.01 -0.03 0.07 -0.04 1.79 1.81 2gqbA4 LYS 116 HG2 -0.38 -0.06 -0.03 -0.04 1.46 0.96 2gqbA4 LYS 116 HG3 -0.15 0.04 -0.04 -0.04 1.46 1.26 2gqbA4 LYS 116 HD2 -0.24 -0.09 -0.27 -0.04 1.69 1.05 2gqbA4 LYS 116 HD3 -0.51 0.00 -0.04 -0.04 1.68 1.09 2gqbA4 LYS 116 HE2 -0.28 -0.01 -0.04 -0.04 2.99 2.61 2gqbA4 LYS 116 HE3 -0.40 -0.03 -0.05 -0.04 2.99 2.47 2gqbA4 LEU 117 H -0.07 0.11 -0.41 -0.55 8.37 7.46 2gqbA4 LEU 117 HA -0.01 0.19 0.68 -0.75 4.35 4.46 2gqbA4 LEU 117 HB2 -0.01 0.13 0.09 -0.04 1.64 1.82 2gqbA4 LEU 117 HB3 0.05 -0.07 0.21 -0.04 1.64 1.78 2gqbA4 LEU 117 HG 0.08 0.07 -0.02 -0.04 1.64 1.74 2gqbA4 LEU 117 HD13 0.02 -0.02 -0.11 -0.04 0.93 0.78 2gqbA4 LEU 117 HD23 0.23 -0.00 -0.07 -0.04 0.89 1.00 2gqbA4 VAL 118 H 0.01 0.38 0.26 -0.55 8.24 8.35 2gqbA4 VAL 118 HA 0.36 0.06 0.36 -0.75 4.13 4.16 2gqbA4 VAL 118 HB 0.10 0.15 0.10 -0.04 2.12 2.43 2gqbA4 VAL 118 HG13 0.09 -0.02 -0.02 -0.04 0.97 0.99 2gqbA4 VAL 118 HG23 0.02 0.06 0.01 -0.04 0.95 1.00 2gqbA4 ALA 119 H -0.07 0.17 -0.53 -0.55 8.40 7.43 2gqbA4 ALA 119 HA -0.04 0.07 0.42 -0.75 4.34 4.04 2gqbA4 ALA 119 HB3 -0.07 0.02 0.03 -0.04 1.41 1.35 2gqbA4 ASN 120 H -0.30 0.24 -0.75 -0.55 8.53 7.17 2gqbA4 ASN 120 HA -0.19 0.14 0.65 -0.75 4.76 4.60 2gqbA4 ASN 120 HB2 -1.50 0.06 0.07 -0.04 2.88 1.47 2gqbA4 ASN 120 HB3 -0.51 -0.02 0.17 -0.04 2.79 2.39 2gqbA4 ASN 120 HD21 -0.55 0.52 0.09 -0.04 7.03 7.04 2gqbA4 ASN 120 HD22 -0.23 0.19 0.06 -0.04 7.74 7.71 2gqbA4 GLY 121 H -0.03 0.21 -0.48 -0.55 8.43 7.59 2gqbA4 GLY 121 HA2 0.04 0.02 0.27 -0.51 4.01 3.84 2gqbA4 GLY 121 HA3 0.07 0.19 0.83 -0.51 4.01 4.58 2gqbA4 GLY 122 H 0.20 0.34 0.15 -0.55 8.43 8.57 2gqbA4 GLY 122 HA2 0.18 0.29 0.72 -0.51 4.01 4.69 2gqbA4 GLY 122 HA3 0.35 -0.09 0.37 -0.51 4.01 4.13 2gqbA4 LYS 123 H 0.01 0.83 0.44 -0.55 8.42 9.16 2gqbA4 LYS 123 HA 0.05 0.18 0.84 -0.75 4.32 4.64 2gqbA4 LYS 123 HB2 0.02 0.08 -0.06 -0.04 1.87 1.87 2gqbA4 LYS 123 HB3 0.01 -0.18 0.09 -0.04 1.79 1.66 2gqbA4 LYS 123 HG2 0.04 0.05 -0.15 -0.04 1.46 1.36 2gqbA4 LYS 123 HG3 0.03 0.05 -0.01 -0.04 1.46 1.49 2gqbA4 LYS 123 HD2 0.02 -0.11 -0.10 -0.04 1.69 1.46 2gqbA4 LYS 123 HD3 0.02 0.02 -0.08 -0.04 1.68 1.60 2gqbA4 LYS 123 HE2 0.01 0.04 -0.07 -0.04 2.99 2.94 2gqbA4 LYS 123 HE3 0.01 -0.00 -0.13 -0.04 2.99 2.83 2gqbA4 LEU 124 H 0.06 0.31 0.20 -0.55 8.37 8.39 2gqbA4 LEU 124 HA 0.14 0.06 0.78 -0.75 4.35 4.57 2gqbA4 LEU 124 HB2 0.27 0.04 0.11 -0.04 1.64 2.02 2gqbA4 LEU 124 HB3 0.15 -0.02 -0.05 -0.04 1.64 1.68 2gqbA4 LEU 124 HG 0.14 0.01 -0.01 -0.04 1.64 1.73 2gqbA4 LEU 124 HD13 0.07 -0.03 -0.05 -0.04 0.93 0.88 2gqbA4 LEU 124 HD23 0.08 0.03 -0.11 -0.04 0.89 0.86 2gqbA4 PRO 125 HA 0.06 0.17 0.57 -0.51 4.44 4.73 2gqbA4 PRO 125 HB2 0.03 -0.05 0.01 -0.04 2.28 2.23 2gqbA4 PRO 125 HB3 0.07 0.08 0.12 -0.04 2.02 2.24 2gqbA4 PRO 125 HG2 0.10 -0.02 0.10 -0.04 2.03 2.17 2gqbA4 PRO 125 HG3 0.17 0.06 0.08 -0.04 2.03 2.31 2gqbA4 PRO 125 HD2 0.43 0.11 0.25 -0.04 3.68 4.43 2gqbA4 PRO 125 HD3 0.24 0.11 0.15 -0.04 3.65 4.10 2gqbA4 PRO 126 HA 0.02 0.16 0.23 -0.51 4.44 4.34 2gqbA4 PRO 126 HB2 -0.00 0.02 0.04 -0.04 2.28 2.29 2gqbA4 PRO 126 HB3 -0.00 0.06 0.12 -0.04 2.02 2.15 2gqbA4 PRO 126 HG2 0.01 0.03 0.07 -0.04 2.03 2.10 2gqbA4 PRO 126 HG3 0.02 0.09 0.10 -0.04 2.03 2.19 2gqbA4 PRO 126 HD2 0.02 0.09 0.13 -0.04 3.68 3.88 2gqbA4 PRO 126 HD3 0.03 0.14 0.27 -0.04 3.65 4.05 2gqbA4 GLU 127 H 0.02 0.07 -1.29 -0.55 8.60 6.86 2gqbA4 GLU 127 HA -0.02 0.15 0.57 -0.75 4.29 4.24 2gqbA4 GLU 127 HB2 -0.06 0.00 -0.04 -0.04 2.09 1.95 2gqbA4 GLU 127 HB3 -0.04 -0.01 0.02 -0.04 1.99 1.92 2gqbA4 GLU 127 HG2 -0.01 -0.07 -0.12 -0.04 2.34 2.09 2gqbA4 GLU 127 HG3 -0.05 -0.01 -0.04 -0.04 2.34 2.20 2gqbA4 ILE 128 H 0.05 0.39 -0.11 -0.55 8.25 8.03 2gqbA4 ILE 128 HA 0.15 0.19 0.81 -0.75 4.18 4.58 2gqbA4 ILE 128 HB 0.15 0.02 0.18 -0.04 1.89 2.20 2gqbA4 ILE 128 HG12 0.35 -0.00 0.02 -0.04 1.49 1.81 2gqbA4 ILE 128 HG13 0.09 0.14 0.02 -0.04 1.21 1.42 2gqbA4 ILE 128 HG23 0.22 0.01 -0.03 -0.04 0.93 1.09 2gqbA4 ILE 128 HD13 0.03 -0.08 -0.00 -0.04 0.88 0.79 2gqbA4 LYS 129 H 0.03 0.36 -0.28 -0.55 8.42 7.97 2gqbA4 LYS 129 HA 0.02 0.03 0.36 -0.75 4.32 3.97 2gqbA4 LYS 129 HB2 -0.02 0.15 -0.09 -0.04 1.87 1.87 2gqbA4 LYS 129 HB3 -0.10 0.07 -0.05 -0.04 1.79 1.67 2gqbA4 LYS 129 HG2 -0.05 -0.01 -0.02 -0.04 1.46 1.34 2gqbA4 LYS 129 HG3 -0.07 -0.06 -0.19 -0.04 1.46 1.10 2gqbA4 LYS 129 HD2 -0.01 0.06 0.03 -0.04 1.69 1.73 2gqbA4 LYS 129 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.57 2gqbA4 LYS 129 HE2 -0.00 -0.08 -0.08 -0.04 2.99 2.79 2gqbA4 LYS 129 HE3 0.01 0.04 0.06 -0.04 2.99 3.05 2gqbA4 HIS 130 H 0.11 0.23 -0.03 -0.55 8.41 8.17 2gqbA4 HIS 130 HA 0.02 0.24 0.57 -0.75 4.63 4.71 2gqbA4 HIS 130 HB2 0.04 0.00 0.02 -0.04 3.26 3.29 2gqbA4 HIS 130 HB3 0.02 -0.01 0.07 -0.04 3.20 3.23 2gqbA4 HIS 130 HD2 0.01 -0.04 -0.12 -0.04 6.97 6.77 2gqbA4 HIS 130 HE1 -0.01 -0.04 0.01 -0.04 7.75 7.66