============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 2 0.840 39.395 71.366 77.932 -99.200 -91.000 HIS 11 0.900 34.967 56.964 87.624 -99.200 -91.000 PHE 13 1.000 35.599 58.964 81.936 -99.200 -91.000 HIS 19 0.900 41.508 66.366 71.089 -99.200 -91.000 PHE 38 1.000 27.493 60.049 75.286 -99.200 -91.000 HIS 44 0.900 34.216 48.593 81.917 -99.200 -91.000 TYR 52 0.840 39.011 56.019 67.692 -99.200 -91.000 PHE 53 1.000 35.723 60.810 71.634 -99.200 -91.000 TYR 55 0.840 45.014 55.627 67.524 -99.200 -91.000 TYR 59 0.840 49.338 58.770 66.506 -99.200 -91.000 PHE 69 1.000 42.179 53.076 70.973 -99.200 -91.000 PHE 85 1.000 24.738 55.620 72.263 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lqbB1 MET 17 HA -0.11 -0.08 0.26 -0.75 4.52 3.84 1lqbB1 MET 17 HB2 0.03 0.02 0.08 -0.04 2.15 2.23 1lqbB1 MET 17 HB3 0.12 -0.04 0.14 -0.04 2.03 2.20 1lqbB1 MET 17 HG2 0.18 0.01 -0.01 -0.04 2.63 2.77 1lqbB1 MET 17 HG3 0.01 -0.03 -0.18 -0.04 2.56 2.33 1lqbB1 MET 17 HE3 -0.29 -0.02 0.03 -0.04 2.10 1.78 1lqbB1 TYR 18 H 0.15 0.25 0.17 -0.55 8.29 8.30 1lqbB1 TYR 18 HA -0.01 0.08 1.09 -0.75 4.56 4.97 1lqbB1 TYR 18 HB2 0.00 -0.01 0.00 -0.04 3.06 3.01 1lqbB1 TYR 18 HB3 0.02 0.04 -0.09 -0.04 2.98 2.91 1lqbB1 TYR 18 HD2 -0.00 -0.02 -0.34 -0.04 7.15 6.75 1lqbB1 TYR 18 HE2 -0.02 -0.01 -0.09 -0.04 6.85 6.69 1lqbB1 VAL 19 H 0.15 0.63 0.32 -0.55 8.24 8.79 1lqbB1 VAL 19 HA 0.08 0.44 0.99 -0.75 4.13 4.88 1lqbB1 VAL 19 HB 0.06 0.03 -0.02 -0.04 2.12 2.15 1lqbB1 VAL 19 HG13 0.02 0.01 -0.20 -0.04 0.97 0.76 1lqbB1 VAL 19 HG23 0.11 -0.02 -0.19 -0.04 0.95 0.81 1lqbB1 LYS 20 H 0.07 0.92 0.44 -0.55 8.42 9.29 1lqbB1 LYS 20 HA 0.13 0.22 1.08 -0.75 4.32 5.01 1lqbB1 LYS 20 HB2 0.06 -0.00 -0.04 -0.04 1.87 1.85 1lqbB1 LYS 20 HB3 0.05 0.03 0.20 -0.04 1.79 2.02 1lqbB1 LYS 20 HG2 0.07 -0.05 -0.39 -0.04 1.46 1.05 1lqbB1 LYS 20 HG3 0.07 -0.04 -0.18 -0.04 1.46 1.26 1lqbB1 LYS 20 HD2 0.02 -0.00 -0.08 -0.04 1.69 1.59 1lqbB1 LYS 20 HD3 0.02 -0.03 -0.12 -0.04 1.68 1.51 1lqbB1 LYS 20 HE2 0.01 -0.03 -0.11 -0.04 2.99 2.82 1lqbB1 LYS 20 HE3 0.02 0.05 -0.09 -0.04 2.99 2.93 1lqbB1 LEU 21 H 0.23 0.78 0.37 -0.55 8.37 9.20 1lqbB1 LEU 21 HA 0.15 0.28 1.00 -0.75 4.35 5.03 1lqbB1 LEU 21 HB2 0.36 -0.08 0.13 -0.04 1.64 2.00 1lqbB1 LEU 21 HB3 0.44 -0.01 -0.02 -0.04 1.64 2.01 1lqbB1 LEU 21 HG 0.27 0.08 -0.12 -0.04 1.64 1.82 1lqbB1 LEU 21 HD13 0.38 -0.01 -0.08 -0.04 0.93 1.18 1lqbB1 LEU 21 HD23 0.30 0.02 -0.21 -0.04 0.89 0.97 1lqbB1 ILE 22 H 0.12 0.54 0.34 -0.55 8.25 8.71 1lqbB1 ILE 22 HA 0.19 0.31 1.05 -0.75 4.18 4.97 1lqbB1 ILE 22 HB 0.07 -0.17 0.13 -0.04 1.89 1.88 1lqbB1 ILE 22 HG12 0.05 0.11 -0.13 -0.04 1.49 1.48 1lqbB1 ILE 22 HG13 0.03 -0.01 -0.11 -0.04 1.21 1.07 1lqbB1 ILE 22 HG23 0.07 0.06 -0.12 -0.04 0.93 0.90 1lqbB1 ILE 22 HD13 0.05 0.01 -0.23 -0.04 0.88 0.67 1lqbB1 SER 23 H 0.28 0.52 0.18 -0.55 8.46 8.89 1lqbB1 SER 23 HA 0.21 0.33 0.60 -0.75 4.49 4.87 1lqbB1 SER 23 HB2 0.19 -0.03 0.05 -0.04 3.95 4.12 1lqbB1 SER 23 HB3 0.42 0.04 -0.03 -0.04 3.93 4.32 1lqbB1 SER 24 H 0.11 0.69 0.16 -0.55 8.46 8.87 1lqbB1 SER 24 HA 0.08 0.12 0.44 -0.75 4.49 4.37 1lqbB1 SER 24 HB2 0.05 0.12 0.03 -0.04 3.95 4.10 1lqbB1 SER 24 HB3 0.05 -0.03 -0.41 -0.04 3.93 3.50 1lqbB1 ASP 25 H 0.14 -0.11 -0.14 -0.55 8.40 7.74 1lqbB1 ASP 25 HA 0.07 0.30 0.82 -0.75 4.63 5.06 1lqbB1 ASP 25 HB2 0.10 0.09 0.18 -0.04 2.71 3.04 1lqbB1 ASP 25 HB3 0.11 0.01 0.08 -0.04 2.70 2.86 1lqbB1 GLY 26 H 0.10 0.39 -0.43 -0.55 8.43 7.94 1lqbB1 GLY 26 HA2 0.03 0.08 0.24 -0.51 4.01 3.85 1lqbB1 GLY 26 HA3 -0.01 0.19 0.68 -0.51 4.01 4.36 1lqbB1 HIS 27 H 0.21 -0.13 -0.16 -0.55 8.41 7.79 1lqbB1 HIS 27 HA -0.11 0.15 0.50 -0.75 4.63 4.41 1lqbB1 HIS 27 HB2 0.07 -0.19 0.09 -0.04 3.26 3.19 1lqbB1 HIS 27 HB3 -0.62 0.10 -0.06 -0.04 3.20 2.58 1lqbB1 HIS 27 HD2 -0.18 0.07 0.02 -0.04 6.97 6.83 1lqbB1 HIS 27 HE1 0.03 0.01 -0.02 -0.04 7.75 7.73 1lqbB1 GLU 28 H -0.19 0.19 0.20 -0.55 8.60 8.25 1lqbB1 GLU 28 HA 0.04 0.29 0.98 -0.75 4.29 4.85 1lqbB1 GLU 28 HB2 -0.06 -0.04 0.08 -0.04 2.09 2.03 1lqbB1 GLU 28 HB3 0.00 0.03 -0.06 -0.04 1.99 1.92 1lqbB1 GLU 28 HG2 -0.01 0.06 -0.22 -0.04 2.34 2.13 1lqbB1 GLU 28 HG3 -0.06 0.00 -0.01 -0.04 2.34 2.22 1lqbB1 PHE 29 H 0.28 0.83 0.30 -0.55 8.34 9.20 1lqbB1 PHE 29 HA 0.09 0.14 0.96 -0.75 4.62 5.06 1lqbB1 PHE 29 HB2 0.13 -0.00 0.13 -0.04 3.15 3.37 1lqbB1 PHE 29 HB3 0.11 0.04 -0.03 -0.04 3.06 3.13 1lqbB1 PHE 29 HD2 0.09 0.13 -0.10 -0.04 7.28 7.35 1lqbB1 PHE 29 HE2 0.03 -0.06 -0.07 -0.04 7.38 7.24 1lqbB1 PHE 29 HZ -0.11 -0.04 0.00 -0.04 7.32 7.13 1lqbB1 ILE 30 H 0.13 0.20 0.14 -0.55 8.25 8.18 1lqbB1 ILE 30 HA 0.16 0.35 1.01 -0.75 4.18 4.95 1lqbB1 ILE 30 HB 0.02 -0.03 0.13 -0.04 1.89 1.96 1lqbB1 ILE 30 HG12 0.05 0.05 -0.17 -0.04 1.49 1.38 1lqbB1 ILE 30 HG13 0.03 -0.06 -0.23 -0.04 1.21 0.90 1lqbB1 ILE 30 HG23 0.00 0.01 -0.16 -0.04 0.93 0.75 1lqbB1 ILE 30 HD13 -0.04 0.00 -0.07 -0.04 0.88 0.74 1lqbB1 VAL 31 H 0.23 0.67 0.35 -0.55 8.24 8.94 1lqbB1 VAL 31 HA 0.23 0.14 0.92 -0.75 4.13 4.67 1lqbB1 VAL 31 HB 0.22 0.04 -0.02 -0.04 2.12 2.32 1lqbB1 VAL 31 HG13 0.22 0.06 -0.04 -0.04 0.97 1.17 1lqbB1 VAL 31 HG23 0.28 -0.01 -0.29 -0.04 0.95 0.89 1lqbB1 LYS 32 H -0.13 0.11 0.16 -0.55 8.42 8.01 1lqbB1 LYS 32 HA -0.75 0.23 0.59 -0.75 4.32 3.64 1lqbB1 LYS 32 HB2 -0.78 -0.07 0.17 -0.04 1.87 1.15 1lqbB1 LYS 32 HB3 -0.43 -0.03 0.11 -0.04 1.79 1.41 1lqbB1 LYS 32 HG2 -0.79 0.09 0.07 -0.04 1.46 0.78 1lqbB1 LYS 32 HG3 -0.39 -0.03 0.09 -0.04 1.46 1.09 1lqbB1 LYS 32 HD2 -0.67 -0.01 0.05 -0.04 1.69 1.02 1lqbB1 LYS 32 HD3 -0.32 0.01 0.04 -0.04 1.68 1.38 1lqbB1 LYS 32 HE2 -0.13 0.02 0.02 -0.04 2.99 2.86 1lqbB1 LYS 32 HE3 -0.06 -0.01 0.02 -0.04 2.99 2.90 1lqbB1 ARG 33 H -0.23 1.09 0.38 -0.55 8.46 9.15 1lqbB1 ARG 33 HA -0.04 0.04 0.32 -0.75 4.34 3.91 1lqbB1 ARG 33 HB2 -0.05 0.09 -0.25 -0.04 1.90 1.64 1lqbB1 ARG 33 HB3 -0.08 -0.04 0.05 -0.04 1.80 1.69 1lqbB1 ARG 33 HG2 -0.04 -0.04 -0.23 -0.04 1.67 1.32 1lqbB1 ARG 33 HG3 -0.03 -0.03 -0.07 -0.04 1.67 1.50 1lqbB1 ARG 33 HD2 -0.01 0.10 -0.08 -0.04 3.22 3.18 1lqbB1 ARG 33 HD3 -0.03 -0.01 -0.05 -0.04 3.22 3.09 1lqbB1 GLU 34 H -0.10 0.14 -0.11 -0.55 8.60 7.99 1lqbB1 GLU 34 HA -0.04 0.11 0.32 -0.75 4.29 3.92 1lqbB1 GLU 34 HB2 -0.02 0.04 0.07 -0.04 2.09 2.14 1lqbB1 GLU 34 HB3 0.02 -0.07 0.06 -0.04 1.99 1.96 1lqbB1 GLU 34 HG2 0.10 0.03 -0.51 -0.04 2.34 1.92 1lqbB1 GLU 34 HG3 -0.01 0.03 -0.07 -0.04 2.34 2.25 1lqbB1 HIS 35 H 0.10 0.06 -0.33 -0.55 8.41 7.69 1lqbB1 HIS 35 HA -0.09 0.11 0.36 -0.75 4.63 4.25 1lqbB1 HIS 35 HB2 0.01 0.09 0.04 -0.04 3.26 3.36 1lqbB1 HIS 35 HB3 0.09 -0.05 -0.12 -0.04 3.20 3.07 1lqbB1 HIS 35 HD2 0.07 -0.03 -0.01 -0.04 6.97 6.96 1lqbB1 HIS 35 HE1 -0.05 0.03 -0.02 -0.04 7.75 7.67 1lqbB1 ALA 36 H -0.09 0.47 -0.29 -0.55 8.40 7.94 1lqbB1 ALA 36 HA -1.04 -0.03 0.38 -0.75 4.34 2.90 1lqbB1 ALA 36 HB3 -0.06 0.03 0.00 -0.04 1.41 1.34 1lqbB1 LEU 37 H -0.16 0.43 -0.36 -0.55 8.37 7.74 1lqbB1 LEU 37 HA -0.12 0.03 0.32 -0.75 4.35 3.83 1lqbB1 LEU 37 HB2 -0.08 0.17 0.04 -0.04 1.64 1.73 1lqbB1 LEU 37 HB3 -0.07 -0.05 0.08 -0.04 1.64 1.55 1lqbB1 LEU 37 HG -0.07 0.18 -0.06 -0.04 1.64 1.64 1lqbB1 LEU 37 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.78 1lqbB1 LEU 37 HD23 -0.05 -0.02 -0.11 -0.04 0.89 0.67 1lqbB1 THR 38 H -0.38 0.38 -0.79 -0.55 8.28 6.94 1lqbB1 THR 38 HA -0.07 0.01 0.38 -0.75 4.39 3.96 1lqbB1 THR 38 HB -0.28 0.03 0.07 -0.04 4.32 4.10 1lqbB1 THR 38 HG23 0.20 -0.04 -0.07 -0.04 1.22 1.28 1lqbB1 SER 39 H -0.32 0.51 -0.26 -0.55 8.46 7.84 1lqbB1 SER 39 HA 0.07 0.15 0.58 -0.75 4.49 4.54 1lqbB1 SER 39 HB2 0.20 -0.04 0.06 -0.04 3.95 4.13 1lqbB1 SER 39 HB3 -0.06 0.08 0.20 -0.04 3.93 4.12 1lqbB1 GLY 40 H -0.01 0.70 0.34 -0.55 8.43 8.92 1lqbB1 GLY 40 HA2 -0.03 0.05 0.43 -0.51 4.01 3.95 1lqbB1 GLY 40 HA3 -0.02 0.07 0.40 -0.51 4.01 3.94 1lqbB1 THR 41 H -0.06 0.44 -0.19 -0.55 8.28 7.92 1lqbB1 THR 41 HA -0.06 0.05 0.34 -0.75 4.39 3.97 1lqbB1 THR 41 HB -0.15 -0.06 0.10 -0.04 4.32 4.16 1lqbB1 THR 41 HG23 -0.20 -0.01 -0.11 -0.04 1.22 0.86 1lqbB1 ILE 42 H 0.00 0.14 -0.26 -0.55 8.25 7.58 1lqbB1 ILE 42 HA 0.08 0.04 0.42 -0.75 4.18 3.96 1lqbB1 ILE 42 HB -0.02 0.23 0.05 -0.04 1.89 2.11 1lqbB1 ILE 42 HG12 0.40 -0.02 -0.07 -0.04 1.49 1.75 1lqbB1 ILE 42 HG13 0.16 -0.06 -0.01 -0.04 1.21 1.26 1lqbB1 ILE 42 HG23 0.03 -0.02 -0.22 -0.04 0.93 0.68 1lqbB1 ILE 42 HD13 0.29 0.00 -0.04 -0.04 0.88 1.10 1lqbB1 LYS 43 H -0.03 0.75 -0.15 -0.55 8.42 8.43 1lqbB1 LYS 43 HA -0.03 -0.02 0.35 -0.75 4.32 3.86 1lqbB1 LYS 43 HB2 -0.05 0.21 0.10 -0.04 1.87 2.09 1lqbB1 LYS 43 HB3 -0.03 0.05 0.15 -0.04 1.79 1.92 1lqbB1 LYS 43 HG2 -0.02 -0.05 -0.20 -0.04 1.46 1.15 1lqbB1 LYS 43 HG3 -0.04 -0.07 0.01 -0.04 1.46 1.33 1lqbB1 LYS 43 HD2 -0.04 0.17 -0.01 -0.04 1.69 1.77 1lqbB1 LYS 43 HD3 -0.03 -0.03 -0.03 -0.04 1.68 1.56 1lqbB1 LYS 43 HE2 -0.02 -0.04 -0.05 -0.04 2.99 2.84 1lqbB1 LYS 43 HE3 -0.03 -0.03 -0.03 -0.04 2.99 2.86 1lqbB1 ALA 44 H -0.02 0.58 -0.17 -0.55 8.40 8.25 1lqbB1 ALA 44 HA -0.01 0.01 0.43 -0.75 4.34 4.02 1lqbB1 ALA 44 HB3 -0.01 0.00 0.08 -0.04 1.41 1.44 1lqbB1 MET 45 H -0.00 0.30 -0.35 -0.55 8.47 7.87 1lqbB1 MET 45 HA -0.00 0.02 0.49 -0.75 4.52 4.28 1lqbB1 MET 45 HB2 0.02 0.10 0.13 -0.04 2.15 2.36 1lqbB1 MET 45 HB3 -0.00 -0.09 0.01 -0.04 2.03 1.91 1lqbB1 MET 45 HG2 0.01 -0.07 0.04 -0.04 2.63 2.56 1lqbB1 MET 45 HG3 0.01 0.31 0.10 -0.04 2.56 2.95 1lqbB1 MET 45 HE3 0.21 0.05 -0.35 -0.04 2.10 1.97 1lqbB1 LEU 46 H -0.01 0.42 -0.29 -0.55 8.37 7.94 1lqbB1 LEU 46 HA -0.01 0.16 0.83 -0.75 4.35 4.58 1lqbB1 LEU 46 HB2 -0.01 0.07 0.04 -0.04 1.64 1.70 1lqbB1 LEU 46 HB3 -0.01 -0.09 0.15 -0.04 1.64 1.65 1lqbB1 LEU 46 HG 0.00 0.11 -0.09 -0.04 1.64 1.63 1lqbB1 LEU 46 HD13 -0.00 -0.03 -0.11 -0.04 0.93 0.75 1lqbB1 LEU 46 HD23 -0.00 0.00 -0.16 -0.04 0.89 0.69 1lqbB1 SER 47 H -0.01 0.34 -0.31 -0.55 8.46 7.93 1lqbB1 SER 47 HA -0.01 0.06 0.85 -0.75 4.49 4.63 1lqbB1 SER 47 HB2 -0.01 -0.07 0.02 -0.04 3.95 3.85 1lqbB1 SER 47 HB3 -0.01 0.03 0.03 -0.04 3.93 3.94 1lqbB1 GLY 48 H -0.01 0.08 0.03 -0.55 8.43 7.99 1lqbB1 GLY 48 HA2 -0.00 0.13 0.50 -0.51 4.01 4.13 1lqbB1 GLY 48 HA3 -0.00 -0.03 0.28 -0.51 4.01 3.75 1lqbB1 PRO 49 HA -0.01 0.12 0.14 -0.51 4.44 4.18 1lqbB1 PRO 49 HB2 -0.00 0.06 0.06 -0.04 2.28 2.36 1lqbB1 PRO 49 HB3 -0.00 0.03 0.07 -0.04 2.02 2.08 1lqbB1 PRO 49 HG2 -0.00 0.03 0.07 -0.04 2.03 2.09 1lqbB1 PRO 49 HG3 -0.00 0.02 0.08 -0.04 2.03 2.09 1lqbB1 PRO 49 HD2 -0.00 0.14 0.42 -0.04 3.68 4.19 1lqbB1 PRO 49 HD3 -0.00 0.06 0.12 -0.04 3.65 3.79 1lqbB1 ASN 58 HA 0.01 -0.07 0.27 -0.75 4.76 4.21 1lqbB1 ASN 58 HB2 0.03 -0.02 0.09 -0.04 2.88 2.93 1lqbB1 ASN 58 HB3 0.01 0.00 -0.09 -0.04 2.79 2.67 1lqbB1 ASN 58 HD21 0.00 0.00 0.17 -0.04 7.03 7.16 1lqbB1 ASN 58 HD22 0.01 0.01 0.05 -0.04 7.74 7.76 1lqbB1 GLU 59 H 0.00 0.19 0.13 -0.55 8.60 8.37 1lqbB1 GLU 59 HA 0.02 0.21 1.10 -0.75 4.29 4.87 1lqbB1 GLU 59 HB2 0.01 0.01 -0.03 -0.04 2.09 2.04 1lqbB1 GLU 59 HB3 -0.00 -0.03 0.11 -0.04 1.99 2.02 1lqbB1 GLU 59 HG2 -0.01 -0.04 -0.31 -0.04 2.34 1.93 1lqbB1 GLU 59 HG3 0.02 0.05 -0.03 -0.04 2.34 2.33 1lqbB1 VAL 60 H -0.01 0.88 0.37 -0.55 8.24 8.93 1lqbB1 VAL 60 HA -0.14 0.18 1.03 -0.75 4.13 4.44 1lqbB1 VAL 60 HB -0.13 -0.03 0.03 -0.04 2.12 1.95 1lqbB1 VAL 60 HG13 -0.81 -0.01 -0.22 -0.04 0.97 -0.11 1lqbB1 VAL 60 HG23 -0.05 0.02 -0.24 -0.04 0.95 0.64 1lqbB1 ASN 61 H -0.21 0.22 0.15 -0.55 8.53 8.15 1lqbB1 ASN 61 HA -0.06 0.08 0.82 -0.75 4.76 4.85 1lqbB1 ASN 61 HB2 -0.07 0.05 0.17 -0.04 2.88 2.99 1lqbB1 ASN 61 HB3 -0.03 -0.05 0.05 -0.04 2.79 2.72 1lqbB1 ASN 61 HD21 -0.00 0.02 -0.05 -0.04 7.03 6.96 1lqbB1 ASN 61 HD22 -0.02 0.03 -0.04 -0.04 7.74 7.66 1lqbB1 PHE 62 H 0.11 0.57 0.22 -0.55 8.34 8.69 1lqbB1 PHE 62 HA 0.12 0.18 0.83 -0.75 4.62 4.99 1lqbB1 PHE 62 HB2 0.11 0.09 0.07 -0.04 3.15 3.38 1lqbB1 PHE 62 HB3 0.12 -0.11 0.19 -0.04 3.06 3.21 1lqbB1 PHE 62 HD2 0.23 -0.03 -0.03 -0.04 7.28 7.41 1lqbB1 PHE 62 HE2 0.12 0.03 -0.09 -0.04 7.38 7.39 1lqbB1 PHE 62 HZ 0.03 0.02 -0.12 -0.04 7.32 7.21 1lqbB1 ARG 63 H 0.11 0.19 -0.19 -0.55 8.46 8.01 1lqbB1 ARG 63 HA 0.10 0.08 0.05 -0.75 4.34 3.82 1lqbB1 ARG 63 HB2 0.05 0.02 -0.00 -0.04 1.90 1.92 1lqbB1 ARG 63 HB3 0.05 0.05 0.10 -0.04 1.80 1.95 1lqbB1 ARG 63 HG2 0.06 0.12 -0.12 -0.04 1.67 1.69 1lqbB1 ARG 63 HG3 0.05 -0.09 -0.03 -0.04 1.67 1.56 1lqbB1 ARG 63 HD2 0.03 -0.00 -0.02 -0.04 3.22 3.19 1lqbB1 ARG 63 HD3 0.03 0.03 0.00 -0.04 3.22 3.24 1lqbB1 GLU 64 H 0.07 0.10 -0.58 -0.55 8.60 7.65 1lqbB1 GLU 64 HA -0.01 0.19 0.78 -0.75 4.29 4.49 1lqbB1 GLU 64 HB2 -0.12 0.01 0.12 -0.04 2.09 2.06 1lqbB1 GLU 64 HB3 -0.06 0.01 -0.00 -0.04 1.99 1.89 1lqbB1 GLU 64 HG2 -0.27 0.02 -0.20 -0.04 2.34 1.84 1lqbB1 GLU 64 HG3 -0.39 0.04 -0.04 -0.04 2.34 1.90 1lqbB1 ILE 65 H 0.06 0.53 -0.08 -0.55 8.25 8.21 1lqbB1 ILE 65 HA -0.06 0.24 0.96 -0.75 4.18 4.56 1lqbB1 ILE 65 HB 0.04 0.08 0.17 -0.04 1.89 2.14 1lqbB1 ILE 65 HG12 -0.10 0.06 -0.13 -0.04 1.49 1.28 1lqbB1 ILE 65 HG13 -0.03 -0.13 -0.18 -0.04 1.21 0.84 1lqbB1 ILE 65 HG23 -0.12 0.00 -0.10 -0.04 0.93 0.67 1lqbB1 ILE 65 HD13 -0.11 0.01 -0.04 -0.04 0.88 0.71 1lqbB1 PRO 66 HA 0.05 0.00 0.52 -0.51 4.44 4.50 1lqbB1 PRO 66 HB2 -0.41 -0.12 0.05 -0.04 2.28 1.75 1lqbB1 PRO 66 HB3 0.13 0.09 0.13 -0.04 2.02 2.32 1lqbB1 PRO 66 HG2 -0.02 0.08 0.09 -0.04 2.03 2.14 1lqbB1 PRO 66 HG3 0.02 0.15 0.05 -0.04 2.03 2.20 1lqbB1 PRO 66 HD2 -0.18 0.03 0.21 -0.04 3.68 3.70 1lqbB1 PRO 66 HD3 -0.07 0.41 0.30 -0.04 3.65 4.25 1lqbB1 SER 67 H 0.14 0.17 0.21 -0.55 8.46 8.43 1lqbB1 SER 67 HA 0.19 0.12 0.41 -0.75 4.49 4.44 1lqbB1 SER 67 HB2 0.03 0.10 0.05 -0.04 3.95 4.09 1lqbB1 SER 67 HB3 0.26 -0.06 0.13 -0.04 3.93 4.23 1lqbB1 HIS 68 H 0.14 0.09 -0.21 -0.55 8.41 7.89 1lqbB1 HIS 68 HA -0.02 0.15 0.44 -0.75 4.63 4.45 1lqbB1 HIS 68 HB2 -0.02 0.06 0.08 -0.04 3.26 3.34 1lqbB1 HIS 68 HB3 -0.00 0.02 0.07 -0.04 3.20 3.23 1lqbB1 HIS 68 HD2 -0.02 0.00 -0.16 -0.04 6.97 6.74 1lqbB1 HIS 68 HE1 0.00 0.05 0.02 -0.04 7.75 7.77 1lqbB1 VAL 69 H -0.42 0.26 -0.43 -0.55 8.24 7.10 1lqbB1 VAL 69 HA -0.19 0.16 0.71 -0.75 4.13 4.06 1lqbB1 VAL 69 HB -0.28 0.11 0.08 -0.04 2.12 1.99 1lqbB1 VAL 69 HG13 -0.15 0.02 -0.18 -0.04 0.97 0.61 1lqbB1 VAL 69 HG23 -0.55 -0.02 -0.06 -0.04 0.95 0.29 1lqbB1 LEU 70 H -0.22 0.55 0.04 -0.55 8.37 8.20 1lqbB1 LEU 70 HA -0.27 0.07 0.33 -0.75 4.35 3.73 1lqbB1 LEU 70 HB2 -0.13 0.07 -0.06 -0.04 1.64 1.49 1lqbB1 LEU 70 HB3 -0.46 -0.02 -0.03 -0.04 1.64 1.08 1lqbB1 LEU 70 HG -0.50 -0.00 -0.16 -0.04 1.64 0.94 1lqbB1 LEU 70 HD13 -0.14 -0.00 -0.02 -0.04 0.93 0.73 1lqbB1 LEU 70 HD23 0.23 0.01 -0.26 -0.04 0.89 0.84 1lqbB1 SER 71 H -0.35 0.46 -0.25 -0.55 8.46 7.78 1lqbB1 SER 71 HA -0.57 0.05 0.38 -0.75 4.49 3.60 1lqbB1 SER 71 HB2 0.03 0.00 -0.03 -0.04 3.95 3.92 1lqbB1 SER 71 HB3 0.11 0.01 0.08 -0.04 3.93 4.08 1lqbB1 LYS 72 H -0.13 0.19 -0.41 -0.55 8.42 7.52 1lqbB1 LYS 72 HA 0.01 0.04 0.37 -0.75 4.32 3.99 1lqbB1 LYS 72 HB2 -0.04 0.07 0.15 -0.04 1.87 2.01 1lqbB1 LYS 72 HB3 -0.03 0.09 0.06 -0.04 1.79 1.87 1lqbB1 LYS 72 HG2 0.05 -0.04 0.02 -0.04 1.46 1.45 1lqbB1 LYS 72 HG3 0.21 0.01 -0.01 -0.04 1.46 1.63 1lqbB1 LYS 72 HD2 -0.04 -0.04 0.03 -0.04 1.69 1.60 1lqbB1 LYS 72 HD3 -0.04 -0.05 0.05 -0.04 1.68 1.60 1lqbB1 LYS 72 HE2 -0.18 0.08 0.14 -0.04 2.99 2.99 1lqbB1 LYS 72 HE3 -0.43 -0.01 0.05 -0.04 2.99 2.55 1lqbB1 VAL 73 H -0.20 0.42 -0.21 -0.55 8.24 7.71 1lqbB1 VAL 73 HA -0.23 0.04 0.37 -0.75 4.13 3.56 1lqbB1 VAL 73 HB -0.32 0.12 0.14 -0.04 2.12 2.01 1lqbB1 VAL 73 HG13 -0.58 -0.00 -0.19 -0.04 0.97 0.16 1lqbB1 VAL 73 HG23 -0.20 0.04 -0.04 -0.04 0.95 0.70 1lqbB1 CYS 74 H -0.31 0.53 -0.18 -0.55 8.50 7.99 1lqbB1 CYS 74 HA -0.47 0.02 0.36 -0.75 4.58 3.74 1lqbB1 CYS 74 HB2 -0.07 0.14 0.11 -0.04 2.97 3.11 1lqbB1 CYS 74 HB3 0.11 -0.04 -0.01 -0.04 2.97 2.98 1lqbB1 MET 75 H -0.01 0.41 -0.29 -0.55 8.47 8.03 1lqbB1 MET 75 HA 0.14 -0.01 0.44 -0.75 4.52 4.33 1lqbB1 MET 75 HB2 0.19 0.20 0.18 -0.04 2.15 2.69 1lqbB1 MET 75 HB3 0.18 -0.04 0.04 -0.04 2.03 2.17 1lqbB1 MET 75 HG2 0.08 -0.05 0.03 -0.04 2.63 2.65 1lqbB1 MET 75 HG3 0.05 0.16 0.05 -0.04 2.56 2.78 1lqbB1 MET 75 HE3 0.02 -0.02 -0.12 -0.04 2.10 1.93 1lqbB1 TYR 76 H 0.07 0.47 -0.28 -0.55 8.29 7.99 1lqbB1 TYR 76 HA -0.23 0.00 0.41 -0.75 4.56 3.98 1lqbB1 TYR 76 HB2 -0.63 -0.01 0.09 -0.04 3.06 2.47 1lqbB1 TYR 76 HB3 -0.36 0.22 0.17 -0.04 2.98 2.96 1lqbB1 TYR 76 HD2 -0.78 0.03 -0.08 -0.04 7.15 6.27 1lqbB1 TYR 76 HE2 -0.04 0.01 -0.03 -0.04 6.85 6.75 1lqbB1 PHE 77 H -0.14 0.37 -0.17 -0.55 8.34 7.85 1lqbB1 PHE 77 HA -0.11 0.03 0.38 -0.75 4.62 4.17 1lqbB1 PHE 77 HB2 0.10 0.10 0.11 -0.04 3.15 3.42 1lqbB1 PHE 77 HB3 0.07 0.01 -0.07 -0.04 3.06 3.03 1lqbB1 PHE 77 HD2 0.10 -0.05 -0.09 -0.04 7.28 7.19 1lqbB1 PHE 77 HE2 0.07 -0.03 -0.11 -0.04 7.38 7.26 1lqbB1 PHE 77 HZ 0.00 -0.04 -0.06 -0.04 7.32 7.19 1lqbB1 THR 78 H 0.20 0.45 -0.14 -0.55 8.28 8.24 1lqbB1 THR 78 HA -0.03 -0.02 0.39 -0.75 4.39 3.97 1lqbB1 THR 78 HB 0.17 0.10 0.12 -0.04 4.32 4.67 1lqbB1 THR 78 HG23 0.15 -0.02 -0.00 -0.04 1.22 1.31 1lqbB1 TYR 79 H 0.19 0.59 -0.12 -0.55 8.29 8.41 1lqbB1 TYR 79 HA 0.12 -0.02 0.38 -0.75 4.56 4.29 1lqbB1 TYR 79 HB2 0.27 0.02 0.12 -0.04 3.06 3.42 1lqbB1 TYR 79 HB3 -0.18 0.11 0.23 -0.04 2.98 3.10 1lqbB1 TYR 79 HD2 -0.02 -0.01 -0.05 -0.04 7.15 7.03 1lqbB1 TYR 79 HE2 0.03 0.04 -0.09 -0.04 6.85 6.78 1lqbB1 LYS 80 H -0.28 0.77 -0.03 -0.55 8.42 8.32 1lqbB1 LYS 80 HA -0.29 -0.03 0.38 -0.75 4.32 3.63 1lqbB1 LYS 80 HB2 -0.84 0.00 0.13 -0.04 1.87 1.12 1lqbB1 LYS 80 HB3 -0.26 0.09 0.17 -0.04 1.79 1.75 1lqbB1 LYS 80 HG2 -0.11 -0.06 0.04 -0.04 1.46 1.29 1lqbB1 LYS 80 HG3 -0.04 -0.04 0.02 -0.04 1.46 1.36 1lqbB1 LYS 80 HD2 -0.06 0.01 -0.02 -0.04 1.69 1.57 1lqbB1 LYS 80 HD3 -0.12 0.06 -0.44 -0.04 1.68 1.13 1lqbB1 LYS 80 HE2 -0.04 0.02 -0.05 -0.04 2.99 2.88 1lqbB1 LYS 80 HE3 -0.05 -0.05 -0.05 -0.04 2.99 2.79 1lqbB1 VAL 81 H -0.23 0.60 -0.05 -0.55 8.24 8.01 1lqbB1 VAL 81 HA -0.18 0.01 0.38 -0.75 4.13 3.58 1lqbB1 VAL 81 HB -0.58 0.06 0.15 -0.04 2.12 1.70 1lqbB1 VAL 81 HG13 -0.27 -0.03 -0.14 -0.04 0.97 0.49 1lqbB1 VAL 81 HG23 -0.31 -0.01 0.01 -0.04 0.95 0.60 1lqbB1 ARG 82 H -0.24 0.61 -0.13 -0.55 8.46 8.15 1lqbB1 ARG 82 HA -0.25 -0.00 0.45 -0.75 4.34 3.79 1lqbB1 ARG 82 HB2 -0.25 -0.09 0.10 -0.04 1.90 1.62 1lqbB1 ARG 82 HB3 -0.43 0.10 0.15 -0.04 1.80 1.58 1lqbB1 ARG 82 HG2 -0.63 -0.08 -0.04 -0.04 1.67 0.88 1lqbB1 ARG 82 HG3 -1.32 0.04 -0.33 -0.04 1.67 0.02 1lqbB1 ARG 82 HD2 -0.28 0.06 0.14 -0.04 3.22 3.10 1lqbB1 ARG 82 HD3 -0.21 -0.06 0.03 -0.04 3.22 2.94 1lqbB1 TYR 83 H -0.25 0.54 -0.09 -0.55 8.29 7.94 1lqbB1 TYR 83 HA -0.13 0.17 0.92 -0.75 4.56 4.76 1lqbB1 TYR 83 HB2 -0.54 0.10 0.06 -0.04 3.06 2.64 1lqbB1 TYR 83 HB3 -0.24 -0.08 0.09 -0.04 2.98 2.71 1lqbB1 TYR 83 HD2 -0.36 0.05 -0.01 -0.04 7.15 6.78 1lqbB1 TYR 83 HE2 0.06 -0.04 -0.04 -0.04 6.85 6.78 1lqbB1 THR 84 H -0.11 0.46 -0.08 -0.55 8.28 8.00 1lqbB1 THR 84 HA -0.04 -0.01 0.61 -0.75 4.39 4.19 1lqbB1 THR 84 HB -0.04 -0.10 0.04 -0.04 4.32 4.18 1lqbB1 THR 84 HG23 -0.07 0.10 0.07 -0.04 1.22 1.28 1lqbB1 ASN 85 H -0.02 0.09 0.18 -0.55 8.53 8.23 1lqbB1 ASN 85 HA -0.01 -0.04 0.30 -0.75 4.76 4.26 1lqbB1 ASN 85 HB2 -0.03 0.28 0.02 -0.04 2.88 3.11 1lqbB1 ASN 85 HB3 -0.02 -0.07 0.20 -0.04 2.79 2.86 1lqbB1 ASN 85 HD21 -0.03 -0.03 -0.07 -0.04 7.03 6.86 1lqbB1 ASN 85 HD22 -0.04 0.10 -0.16 -0.04 7.74 7.61 1lqbB1 SER 86 H 0.00 0.24 -0.22 -0.55 8.46 7.93 1lqbB1 SER 86 HA -0.00 0.10 0.89 -0.75 4.49 4.73 1lqbB1 SER 86 HB2 -0.00 0.20 -0.16 -0.04 3.95 3.94 1lqbB1 SER 86 HB3 0.09 0.18 0.07 -0.04 3.93 4.24 1lqbB1 SER 87 H 0.01 0.14 0.13 -0.55 8.46 8.19 1lqbB1 SER 87 HA 0.01 0.14 0.56 -0.75 4.49 4.45 1lqbB1 SER 87 HB2 0.01 -0.02 0.08 -0.04 3.95 3.97 1lqbB1 SER 87 HB3 0.00 0.01 0.05 -0.04 3.93 3.95 1lqbB1 THR 88 H 0.05 0.01 -0.17 -0.55 8.28 7.62 1lqbB1 THR 88 HA 0.03 0.04 0.45 -0.75 4.39 4.16 1lqbB1 THR 88 HB 0.05 -0.06 0.07 -0.04 4.32 4.34 1lqbB1 THR 88 HG23 0.17 0.03 -0.17 -0.04 1.22 1.21 1lqbB1 GLU 89 H 0.02 0.03 0.12 -0.55 8.60 8.23 1lqbB1 GLU 89 HA -0.01 0.04 0.43 -0.75 4.29 3.99 1lqbB1 GLU 89 HB2 0.00 -0.02 0.12 -0.04 2.09 2.15 1lqbB1 GLU 89 HB3 0.00 -0.03 0.08 -0.04 1.99 2.00 1lqbB1 GLU 89 HG2 -0.03 0.12 -0.28 -0.04 2.34 2.11 1lqbB1 GLU 89 HG3 -0.01 -0.01 0.02 -0.04 2.34 2.30 1lqbB1 ILE 90 H -0.06 0.09 0.16 -0.55 8.25 7.89 1lqbB1 ILE 90 HA -0.49 0.19 0.69 -0.75 4.18 3.83 1lqbB1 ILE 90 HB -0.09 -0.11 0.12 -0.04 1.89 1.78 1lqbB1 ILE 90 HG12 -0.18 0.04 -0.03 -0.04 1.49 1.28 1lqbB1 ILE 90 HG13 -0.06 0.13 -0.00 -0.04 1.21 1.23 1lqbB1 ILE 90 HG23 -0.25 0.02 -0.12 -0.04 0.93 0.54 1lqbB1 ILE 90 HD13 -0.05 -0.01 0.03 -0.04 0.88 0.82 1lqbB1 PRO 91 HA -0.03 0.02 0.56 -0.51 4.44 4.48 1lqbB1 PRO 91 HB2 0.02 0.08 0.02 -0.04 2.28 2.36 1lqbB1 PRO 91 HB3 -0.01 -0.01 0.06 -0.04 2.02 2.01 1lqbB1 PRO 91 HG2 0.11 0.03 -0.02 -0.04 2.03 2.11 1lqbB1 PRO 91 HG3 0.03 0.01 0.03 -0.04 2.03 2.07 1lqbB1 PRO 91 HD2 -1.40 0.09 0.21 -0.04 3.68 2.53 1lqbB1 PRO 91 HD3 -0.40 0.23 0.16 -0.04 3.65 3.60 1lqbB1 GLU 92 H 0.00 0.04 0.12 -0.55 8.60 8.22 1lqbB1 GLU 92 HA 0.08 0.09 0.43 -0.75 4.29 4.13 1lqbB1 GLU 92 HB2 0.01 0.01 0.08 -0.04 2.09 2.14 1lqbB1 GLU 92 HB3 -0.02 -0.05 -0.00 -0.04 1.99 1.88 1lqbB1 GLU 92 HG2 -0.01 -0.06 -0.14 -0.04 2.34 2.09 1lqbB1 GLU 92 HG3 0.01 0.10 -0.19 -0.04 2.34 2.22 1lqbB1 PHE 93 H 0.10 0.13 0.10 -0.55 8.34 8.11 1lqbB1 PHE 93 HA -0.40 0.17 0.64 -0.75 4.62 4.28 1lqbB1 PHE 93 HB2 -0.74 0.04 0.06 -0.04 3.15 2.48 1lqbB1 PHE 93 HB3 -0.16 -0.06 0.13 -0.04 3.06 2.92 1lqbB1 PHE 93 HD2 -0.64 -0.02 -0.13 -0.04 7.28 6.44 1lqbB1 PHE 93 HE2 -0.07 -0.03 -0.24 -0.04 7.38 7.00 1lqbB1 PHE 93 HZ -0.02 0.10 -0.03 -0.04 7.32 7.32 1lqbB1 PRO 94 HA -0.15 -0.00 0.41 -0.51 4.44 4.19 1lqbB1 PRO 94 HB2 -0.18 -0.05 -0.06 -0.04 2.28 1.94 1lqbB1 PRO 94 HB3 -0.16 0.04 0.02 -0.04 2.02 1.88 1lqbB1 PRO 94 HG2 -0.50 -0.02 0.11 -0.04 2.03 1.57 1lqbB1 PRO 94 HG3 -0.26 0.03 0.06 -0.04 2.03 1.82 1lqbB1 PRO 94 HD2 -0.97 0.06 0.19 -0.04 3.68 2.92 1lqbB1 PRO 94 HD3 -0.30 0.40 0.24 -0.04 3.65 3.94 1lqbB1 ILE 95 H -0.08 0.21 0.09 -0.55 8.25 7.92 1lqbB1 ILE 95 HA -0.08 0.15 0.86 -0.75 4.18 4.36 1lqbB1 ILE 95 HB 0.01 -0.00 0.09 -0.04 1.89 1.94 1lqbB1 ILE 95 HG12 0.12 0.06 -0.14 -0.04 1.49 1.49 1lqbB1 ILE 95 HG13 0.13 0.13 -0.48 -0.04 1.21 0.95 1lqbB1 ILE 95 HG23 0.00 -0.01 -0.22 -0.04 0.93 0.66 1lqbB1 ILE 95 HD13 0.08 -0.01 -0.09 -0.04 0.88 0.82 1lqbB1 ALA 96 H -0.05 0.15 0.04 -0.55 8.40 8.00 1lqbB1 ALA 96 HA -0.03 0.17 0.48 -0.75 4.34 4.20 1lqbB1 ALA 96 HB3 -0.02 0.01 0.08 -0.04 1.41 1.44 1lqbB1 PRO 97 HA -0.01 0.09 0.45 -0.51 4.44 4.47 1lqbB1 PRO 97 HB2 -0.01 -0.01 0.11 -0.04 2.28 2.34 1lqbB1 PRO 97 HB3 -0.01 0.06 0.11 -0.04 2.02 2.14 1lqbB1 PRO 97 HG2 -0.01 0.06 0.12 -0.04 2.03 2.16 1lqbB1 PRO 97 HG3 -0.01 0.10 0.14 -0.04 2.03 2.22 1lqbB1 PRO 97 HD2 -0.02 0.07 0.24 -0.04 3.68 3.93 1lqbB1 PRO 97 HD3 -0.02 0.23 0.29 -0.04 3.65 4.11 1lqbB1 GLU 98 H -0.01 0.12 -0.20 -0.55 8.60 7.97 1lqbB1 GLU 98 HA -0.00 0.10 0.34 -0.75 4.29 3.98 1lqbB1 GLU 98 HB2 -0.02 0.01 -0.07 -0.04 2.09 1.97 1lqbB1 GLU 98 HB3 -0.02 0.04 0.10 -0.04 1.99 2.06 1lqbB1 GLU 98 HG2 -0.02 0.05 0.02 -0.04 2.34 2.35 1lqbB1 GLU 98 HG3 -0.01 0.01 0.04 -0.04 2.34 2.33 1lqbB1 ILE 99 H 0.01 0.43 -0.40 -0.55 8.25 7.74 1lqbB1 ILE 99 HA 0.07 0.19 0.99 -0.75 4.18 4.68 1lqbB1 ILE 99 HB 0.07 -0.05 0.08 -0.04 1.89 1.95 1lqbB1 ILE 99 HG12 0.01 0.12 0.04 -0.04 1.49 1.62 1lqbB1 ILE 99 HG13 0.01 0.04 -0.37 -0.04 1.21 0.85 1lqbB1 ILE 99 HG23 0.11 -0.00 -0.12 -0.04 0.93 0.88 1lqbB1 ILE 99 HD13 0.00 -0.00 0.03 -0.04 0.88 0.87 1lqbB1 ALA 100 H 0.00 0.37 -0.10 -0.55 8.40 8.13 1lqbB1 ALA 100 HA -0.00 0.04 0.29 -0.75 4.34 3.92 1lqbB1 ALA 100 HB3 -0.00 0.04 0.08 -0.04 1.41 1.48 1lqbB1 LEU 101 H 0.00 0.19 -0.12 -0.55 8.37 7.89 1lqbB1 LEU 101 HA -0.01 0.09 0.41 -0.75 4.35 4.09 1lqbB1 LEU 101 HB2 0.00 -0.03 0.08 -0.04 1.64 1.65 1lqbB1 LEU 101 HB3 -0.01 0.04 0.01 -0.04 1.64 1.64 1lqbB1 LEU 101 HG -0.00 0.02 0.06 -0.04 1.64 1.67 1lqbB1 LEU 101 HD13 -0.00 0.01 0.01 -0.04 0.93 0.91 1lqbB1 LEU 101 HD23 -0.01 0.00 -0.02 -0.04 0.89 0.83 1lqbB1 GLU 102 H 0.01 0.14 -0.14 -0.55 8.60 8.06 1lqbB1 GLU 102 HA -0.03 0.06 0.43 -0.75 4.29 4.00 1lqbB1 GLU 102 HB2 0.01 0.08 0.15 -0.04 2.09 2.28 1lqbB1 GLU 102 HB3 -0.07 -0.03 0.03 -0.04 1.99 1.88 1lqbB1 GLU 102 HG2 0.01 0.04 0.07 -0.04 2.34 2.42 1lqbB1 GLU 102 HG3 0.03 -0.03 0.07 -0.04 2.34 2.37 1lqbB1 LEU 103 H -0.03 0.68 -0.09 -0.55 8.37 8.39 1lqbB1 LEU 103 HA -0.08 -0.03 0.42 -0.75 4.35 3.90 1lqbB1 LEU 103 HB2 -0.03 0.01 0.06 -0.04 1.64 1.63 1lqbB1 LEU 103 HB3 -0.03 0.12 0.03 -0.04 1.64 1.72 1lqbB1 LEU 103 HG -0.07 0.01 -0.11 -0.04 1.64 1.43 1lqbB1 LEU 103 HD13 -0.09 -0.02 0.01 -0.04 0.93 0.79 1lqbB1 LEU 103 HD23 0.06 0.00 -0.07 -0.04 0.89 0.84 1lqbB1 LEU 104 H -0.03 0.54 -0.23 -0.55 8.37 8.10 1lqbB1 LEU 104 HA -0.05 0.02 0.42 -0.75 4.35 3.98 1lqbB1 LEU 104 HB2 -0.03 0.01 0.11 -0.04 1.64 1.69 1lqbB1 LEU 104 HB3 -0.02 0.14 0.25 -0.04 1.64 1.97 1lqbB1 LEU 104 HG -0.02 -0.01 -0.29 -0.04 1.64 1.28 1lqbB1 LEU 104 HD13 -0.03 -0.01 0.02 -0.04 0.93 0.87 1lqbB1 LEU 104 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.80 1lqbB1 MET 105 H -0.03 0.57 -0.00 -0.55 8.47 8.46 1lqbB1 MET 105 HA -0.00 0.03 0.46 -0.75 4.52 4.25 1lqbB1 MET 105 HB2 -0.04 0.08 0.17 -0.04 2.15 2.32 1lqbB1 MET 105 HB3 -0.03 -0.03 0.05 -0.04 2.03 1.98 1lqbB1 MET 105 HG2 -0.01 -0.02 0.04 -0.04 2.63 2.60 1lqbB1 MET 105 HG3 -0.02 0.10 0.07 -0.04 2.56 2.67 1lqbB1 MET 105 HE3 -0.02 -0.02 -0.06 -0.04 2.10 1.96 1lqbB1 ALA 106 H -0.05 0.52 -0.22 -0.55 8.40 8.10 1lqbB1 ALA 106 HA 0.03 0.02 0.42 -0.75 4.34 4.06 1lqbB1 ALA 106 HB3 -0.09 0.01 0.07 -0.04 1.41 1.37 1lqbB1 ALA 107 H -0.07 0.84 0.03 -0.55 8.40 8.65 1lqbB1 ALA 107 HA -0.10 -0.06 0.32 -0.75 4.34 3.74 1lqbB1 ALA 107 HB3 -0.14 0.05 0.10 -0.04 1.41 1.37 1lqbB1 ASN 108 H -0.02 0.59 -0.25 -0.55 8.53 8.30 1lqbB1 ASN 108 HA -0.01 0.02 0.45 -0.75 4.76 4.46 1lqbB1 ASN 108 HB2 -0.00 0.03 0.12 -0.04 2.88 2.98 1lqbB1 ASN 108 HB3 0.03 0.07 0.17 -0.04 2.79 3.02 1lqbB1 ASN 108 HD21 0.03 -0.04 -0.05 -0.04 7.03 6.93 1lqbB1 ASN 108 HD22 0.05 0.03 -0.08 -0.04 7.74 7.71 1lqbB1 PHE 109 H 0.14 0.58 -0.10 -0.55 8.34 8.41 1lqbB1 PHE 109 HA -0.02 0.00 0.46 -0.75 4.62 4.31 1lqbB1 PHE 109 HB2 -0.04 -0.02 0.14 -0.04 3.15 3.19 1lqbB1 PHE 109 HB3 -0.08 0.09 0.25 -0.04 3.06 3.28 1lqbB1 PHE 109 HD2 -0.09 -0.00 -0.01 -0.04 7.28 7.14 1lqbB1 PHE 109 HE2 0.03 -0.03 -0.03 -0.04 7.38 7.32 1lqbB1 PHE 109 HZ 0.20 -0.00 -0.02 -0.04 7.32 7.46 1lqbB1 LEU 110 H -0.03 0.72 -0.08 -0.55 8.37 8.43 1lqbB1 LEU 110 HA -0.35 0.07 0.65 -0.75 4.35 3.97 1lqbB1 LEU 110 HB2 -0.07 0.05 -0.05 -0.04 1.64 1.53 1lqbB1 LEU 110 HB3 -0.05 -0.10 0.06 -0.04 1.64 1.51 1lqbB1 LEU 110 HG -0.10 0.06 -0.06 -0.04 1.64 1.50 1lqbB1 LEU 110 HD13 -0.17 -0.02 -0.11 -0.04 0.93 0.58 1lqbB1 LEU 110 HD23 -0.71 -0.00 -0.08 -0.04 0.89 0.06 1lqbB1 ASP 111 H -0.07 0.34 -0.55 -0.55 8.40 7.57 1lqbB1 ASP 111 HA -0.04 0.12 0.39 -0.75 4.63 4.34 1lqbB1 ASP 111 HB2 -0.05 0.11 -0.01 -0.04 2.71 2.71 1lqbB1 ASP 111 HB3 -0.06 -0.18 -0.08 -0.04 2.70 2.34 1lqbB1 CYS 112 H -0.05 0.43 -0.04 -0.55 8.50 8.29 1lqbB1 CYS 112 HA 0.04 0.23 0.48 -0.75 4.58 4.58 1lqbB1 CYS 112 HB2 0.26 0.06 -0.03 -0.04 2.97 3.22 1lqbB1 CYS 112 HB3 0.13 0.09 -0.19 -0.04 2.97 2.96