============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 6 0.840 -1.046 -0.854 5.911 -99.200 -91.000 HIS 15 0.900 -6.924 -7.386 -7.324 -99.200 -91.000 PHE 29 1.000 -5.175 10.479 0.028 -99.200 -91.000 TYR 37 0.840 8.112 -8.076 2.763 -99.200 -91.000 TYR 64 0.840 8.005 4.863 7.488 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qr5A2 MET 1 HA 0.04 -0.01 0.32 -0.75 4.52 4.13 1qr5A2 MET 1 HB2 0.04 -0.05 0.05 -0.04 2.15 2.15 1qr5A2 MET 1 HB3 0.06 -0.03 0.08 -0.04 2.03 2.10 1qr5A2 MET 1 HG2 0.20 0.03 -0.22 -0.04 2.63 2.59 1qr5A2 MET 1 HG3 0.12 0.02 -0.11 -0.04 2.56 2.55 1qr5A2 MET 1 HE3 -0.12 -0.01 -0.08 -0.04 2.10 1.85 1qr5A2 GLU 2 H 0.04 0.44 0.27 -0.55 8.60 8.80 1qr5A2 GLU 2 HA -0.00 0.19 0.81 -0.75 4.29 4.53 1qr5A2 GLU 2 HB2 -0.03 -0.01 0.09 -0.04 2.09 2.10 1qr5A2 GLU 2 HB3 -0.02 -0.00 0.07 -0.04 1.99 2.00 1qr5A2 GLU 2 HG2 -0.04 0.22 0.09 -0.04 2.34 2.57 1qr5A2 GLU 2 HG3 -0.04 -0.00 -0.37 -0.04 2.34 1.89 1qr5A2 GLN 3 H -0.07 0.23 0.25 -0.55 8.47 8.33 1qr5A2 GLN 3 HA -0.30 0.30 0.79 -0.75 4.36 4.40 1qr5A2 GLN 3 HB2 -0.54 -0.07 -0.02 -0.04 2.15 1.48 1qr5A2 GLN 3 HB3 -0.92 0.09 0.07 -0.04 2.02 1.22 1qr5A2 GLN 3 HG2 -0.06 -0.11 -0.09 -0.04 2.40 2.10 1qr5A2 GLN 3 HG3 -0.09 -0.03 -0.07 -0.04 2.39 2.16 1qr5A2 GLN 3 HE21 0.15 -0.00 -0.65 -0.04 6.97 6.43 1qr5A2 GLN 3 HE22 0.24 -0.04 -0.16 -0.04 7.69 7.70 1qr5A2 GLN 4 H -0.23 0.53 0.29 -0.55 8.47 8.50 1qr5A2 GLN 4 HA -0.11 0.08 0.65 -0.75 4.36 4.23 1qr5A2 GLN 4 HB2 -0.03 -0.05 -0.30 -0.04 2.15 1.72 1qr5A2 GLN 4 HB3 0.06 -0.03 -0.05 -0.04 2.02 1.95 1qr5A2 GLN 4 HG2 -0.26 0.02 0.00 -0.04 2.40 2.12 1qr5A2 GLN 4 HG3 -0.16 -0.02 0.19 -0.04 2.39 2.36 1qr5A2 GLN 4 HE21 -0.06 -0.07 0.06 -0.04 6.97 6.85 1qr5A2 GLN 4 HE22 -0.08 0.55 0.20 -0.04 7.69 8.32 1qr5A2 SER 5 H -0.11 0.15 0.19 -0.55 8.46 8.15 1qr5A2 SER 5 HA 0.09 0.18 0.83 -0.75 4.49 4.84 1qr5A2 SER 5 HB2 -0.02 0.01 0.19 -0.04 3.95 4.09 1qr5A2 SER 5 HB3 -0.06 -0.06 0.16 -0.04 3.93 3.93 1qr5A2 TYR 6 H 0.15 0.27 0.26 -0.55 8.29 8.42 1qr5A2 TYR 6 HA -0.04 0.22 0.78 -0.75 4.56 4.76 1qr5A2 TYR 6 HB2 -0.04 -0.03 -0.09 -0.04 3.06 2.86 1qr5A2 TYR 6 HB3 -0.03 -0.10 -0.00 -0.04 2.98 2.81 1qr5A2 TYR 6 HD2 -0.03 -0.08 -0.36 -0.04 7.15 6.64 1qr5A2 TYR 6 HE2 -0.03 0.01 -0.13 -0.04 6.85 6.66 1qr5A2 THR 7 H 0.13 0.13 -0.07 -0.55 8.28 7.93 1qr5A2 THR 7 HA 0.01 0.40 0.53 -0.75 4.39 4.57 1qr5A2 THR 7 HB 0.01 -0.03 0.12 -0.04 4.32 4.37 1qr5A2 THR 7 HG23 -0.00 0.02 -0.04 -0.04 1.22 1.15 1qr5A2 ILE 8 H 0.03 0.39 -0.00 -0.55 8.25 8.12 1qr5A2 ILE 8 HA 0.06 0.03 0.39 -0.75 4.18 3.90 1qr5A2 ILE 8 HB 0.03 0.10 -0.06 -0.04 1.89 1.91 1qr5A2 ILE 8 HG12 0.03 -0.01 -0.06 -0.04 1.49 1.41 1qr5A2 ILE 8 HG13 0.04 0.01 -0.07 -0.04 1.21 1.15 1qr5A2 ILE 8 HG23 0.04 0.01 -0.08 -0.04 0.93 0.86 1qr5A2 ILE 8 HD13 -0.03 0.01 -0.10 -0.04 0.88 0.71 1qr5A2 ILE 9 H 0.04 -0.04 0.12 -0.55 8.25 7.82 1qr5A2 ILE 9 HA 0.03 0.05 0.78 -0.75 4.18 4.28 1qr5A2 ILE 9 HB 0.02 -0.02 0.10 -0.04 1.89 1.96 1qr5A2 ILE 9 HG12 0.03 0.10 0.03 -0.04 1.49 1.60 1qr5A2 ILE 9 HG13 0.04 -0.15 0.04 -0.04 1.21 1.10 1qr5A2 ILE 9 HG23 0.02 0.03 -0.12 -0.04 0.93 0.82 1qr5A2 ILE 9 HD13 0.03 0.05 -0.10 -0.04 0.88 0.82 1qr5A2 ASP 10 H 0.04 -0.06 0.03 -0.55 8.40 7.86 1qr5A2 ASP 10 HA 0.03 0.03 0.56 -0.75 4.63 4.50 1qr5A2 ASP 10 HB2 0.07 0.05 0.10 -0.04 2.71 2.89 1qr5A2 ASP 10 HB3 0.07 -0.00 0.31 -0.04 2.70 3.03 1qr5A2 GLU 11 H 0.02 0.33 0.38 -0.55 8.60 8.79 1qr5A2 GLU 11 HA 0.04 0.22 0.42 -0.75 4.29 4.22 1qr5A2 GLU 11 HB2 0.02 0.04 0.10 -0.04 2.09 2.20 1qr5A2 GLU 11 HB3 0.02 -0.05 0.19 -0.04 1.99 2.12 1qr5A2 GLU 11 HG2 0.01 0.02 0.08 -0.04 2.34 2.41 1qr5A2 GLU 11 HG3 0.01 -0.21 0.11 -0.04 2.34 2.21 1qr5A2 THR 12 H 0.02 -0.14 -0.53 -0.55 8.28 7.09 1qr5A2 THR 12 HA 0.02 0.14 0.56 -0.75 4.39 4.36 1qr5A2 THR 12 HB 0.03 0.04 -0.14 -0.04 4.32 4.21 1qr5A2 THR 12 HG23 0.00 -0.00 0.00 -0.04 1.22 1.18 1qr5A2 GLY 13 H 0.06 -0.08 -0.14 -0.55 8.43 7.72 1qr5A2 GLY 13 HA2 0.06 -0.02 0.32 -0.51 4.01 3.86 1qr5A2 GLY 13 HA3 0.05 0.07 0.62 -0.51 4.01 4.24 1qr5A2 ILE 14 H 0.04 0.20 0.13 -0.55 8.25 8.08 1qr5A2 ILE 14 HA -0.04 -0.02 0.49 -0.75 4.18 3.86 1qr5A2 ILE 14 HB 0.00 0.03 0.01 -0.04 1.89 1.88 1qr5A2 ILE 14 HG12 -0.06 -0.18 0.01 -0.04 1.49 1.22 1qr5A2 ILE 14 HG13 -0.04 -0.01 -0.20 -0.04 1.21 0.91 1qr5A2 ILE 14 HG23 0.02 0.03 -0.16 -0.04 0.93 0.78 1qr5A2 ILE 14 HD13 -0.02 0.01 -0.27 -0.04 0.88 0.56 1qr5A2 HIS 15 H -0.17 -0.01 0.16 -0.55 8.41 7.85 1qr5A2 HIS 15 HA 0.00 0.18 0.34 -0.75 4.63 4.39 1qr5A2 HIS 15 HB2 0.00 -0.11 0.20 -0.04 3.26 3.31 1qr5A2 HIS 15 HB3 0.00 0.32 -0.07 -0.04 3.20 3.41 1qr5A2 HIS 15 HD2 0.01 0.33 -0.24 -0.04 6.97 7.02 1qr5A2 HIS 15 HE1 0.00 0.08 -0.00 -0.04 7.75 7.79 1qr5A2 ALA 16 H 0.28 0.23 0.13 -0.55 8.40 8.50 1qr5A2 ALA 16 HA 0.02 0.08 0.42 -0.75 4.34 4.11 1qr5A2 ALA 16 HB3 0.10 0.04 0.10 -0.04 1.41 1.60 1qr5A2 ARG 17 H -0.12 0.08 -0.15 -0.55 8.46 7.71 1qr5A2 ARG 17 HA -0.05 0.14 0.55 -0.75 4.34 4.23 1qr5A2 ARG 17 HB2 0.09 -0.02 0.07 -0.04 1.90 2.00 1qr5A2 ARG 17 HB3 -0.15 0.07 -0.03 -0.04 1.80 1.64 1qr5A2 ARG 17 HG2 0.02 0.07 -0.03 -0.04 1.67 1.69 1qr5A2 ARG 17 HG3 -0.02 -0.02 0.02 -0.04 1.67 1.61 1qr5A2 ARG 17 HD2 0.07 0.02 -0.01 -0.04 3.22 3.26 1qr5A2 ARG 17 HD3 0.03 0.03 -0.01 -0.04 3.22 3.23 1qr5A2 PRO 18 HA -0.12 0.16 0.37 -0.51 4.44 4.34 1qr5A2 PRO 18 HB2 -0.15 -0.07 0.01 -0.04 2.28 2.03 1qr5A2 PRO 18 HB3 -0.11 0.11 0.03 -0.04 2.02 2.00 1qr5A2 PRO 18 HG2 -0.44 0.09 0.18 -0.04 2.03 1.82 1qr5A2 PRO 18 HG3 -0.31 0.13 0.05 -0.04 2.03 1.86 1qr5A2 PRO 18 HD2 -1.05 -0.10 -0.19 -0.04 3.68 2.30 1qr5A2 PRO 18 HD3 -1.17 0.18 0.07 -0.04 3.65 2.68 1qr5A2 ALA 19 H -0.16 0.40 -0.16 -0.55 8.40 7.94 1qr5A2 ALA 19 HA -0.05 0.01 0.38 -0.75 4.34 3.93 1qr5A2 ALA 19 HB3 -0.03 0.03 0.07 -0.04 1.41 1.44 1qr5A2 THR 20 H -0.05 0.34 -0.10 -0.55 8.28 7.92 1qr5A2 THR 20 HA -0.03 0.01 0.36 -0.75 4.39 3.97 1qr5A2 THR 20 HB -0.03 0.11 0.09 -0.04 4.32 4.44 1qr5A2 THR 20 HG23 -0.02 -0.01 0.02 -0.04 1.22 1.17 1qr5A2 MET 21 H -0.05 0.28 -0.61 -0.55 8.47 7.54 1qr5A2 MET 21 HA -0.03 0.03 0.43 -0.75 4.52 4.20 1qr5A2 MET 21 HB2 -0.05 0.07 0.23 -0.04 2.15 2.36 1qr5A2 MET 21 HB3 -0.02 -0.09 0.01 -0.04 2.03 1.89 1qr5A2 MET 21 HG2 -0.03 -0.04 0.03 -0.04 2.63 2.54 1qr5A2 MET 21 HG3 -0.04 0.02 -0.04 -0.04 2.56 2.46 1qr5A2 MET 21 HE3 -0.01 -0.02 -0.00 -0.04 2.10 2.02 1qr5A2 LEU 22 H -0.04 0.77 0.12 -0.55 8.37 8.67 1qr5A2 LEU 22 HA -0.01 -0.06 0.39 -0.75 4.35 3.92 1qr5A2 LEU 22 HB2 -0.03 0.20 0.16 -0.04 1.64 1.93 1qr5A2 LEU 22 HB3 -0.02 0.03 -0.04 -0.04 1.64 1.58 1qr5A2 LEU 22 HG -0.01 -0.03 0.01 -0.04 1.64 1.57 1qr5A2 LEU 22 HD13 -0.03 0.01 -0.10 -0.04 0.93 0.77 1qr5A2 LEU 22 HD23 0.02 -0.02 0.02 -0.04 0.89 0.87 1qr5A2 VAL 23 H -0.03 0.64 -0.25 -0.55 8.24 8.05 1qr5A2 VAL 23 HA -0.03 -0.00 0.37 -0.75 4.13 3.72 1qr5A2 VAL 23 HB -0.03 0.08 0.12 -0.04 2.12 2.25 1qr5A2 VAL 23 HG13 -0.03 -0.01 -0.10 -0.04 0.97 0.79 1qr5A2 VAL 23 HG23 -0.02 -0.02 -0.04 -0.04 0.95 0.83 1qr5A2 GLN 24 H -0.05 0.47 -0.09 -0.55 8.47 8.25 1qr5A2 GLN 24 HA -0.08 0.04 0.43 -0.75 4.36 4.00 1qr5A2 GLN 24 HB2 -0.06 -0.03 0.09 -0.04 2.15 2.11 1qr5A2 GLN 24 HB3 -0.05 0.23 0.23 -0.04 2.02 2.39 1qr5A2 GLN 24 HG2 -0.10 0.02 -0.20 -0.04 2.40 2.08 1qr5A2 GLN 24 HG3 -0.10 -0.04 -0.16 -0.04 2.39 2.04 1qr5A2 GLN 24 HE21 -0.04 0.04 0.05 -0.04 6.97 6.98 1qr5A2 GLN 24 HE22 -0.03 -0.03 -0.01 -0.04 7.69 7.58 1qr5A2 THR 25 H -0.09 0.72 0.03 -0.55 8.28 8.39 1qr5A2 THR 25 HA -0.35 -0.00 0.35 -0.75 4.39 3.64 1qr5A2 THR 25 HB -0.02 -0.03 0.07 -0.04 4.32 4.30 1qr5A2 THR 25 HG23 0.18 -0.02 -0.25 -0.04 1.22 1.09 1qr5A2 ALA 26 H -0.05 0.60 -0.03 -0.55 8.40 8.37 1qr5A2 ALA 26 HA 0.17 -0.06 0.40 -0.75 4.34 4.09 1qr5A2 ALA 26 HB3 0.04 0.01 0.08 -0.04 1.41 1.49 1qr5A2 SER 27 H -0.07 0.57 -0.14 -0.55 8.46 8.27 1qr5A2 SER 27 HA -0.02 -0.03 0.38 -0.75 4.49 4.06 1qr5A2 SER 27 HB2 -0.04 0.02 0.19 -0.04 3.95 4.08 1qr5A2 SER 27 HB3 -0.07 0.04 0.15 -0.04 3.93 4.01 1qr5A2 LYS 28 H -0.25 0.46 -0.50 -0.55 8.42 7.57 1qr5A2 LYS 28 HA -0.13 0.01 0.43 -0.75 4.32 3.88 1qr5A2 LYS 28 HB2 -0.67 0.22 0.24 -0.04 1.87 1.63 1qr5A2 LYS 28 HB3 -0.38 -0.11 -0.02 -0.04 1.79 1.24 1qr5A2 LYS 28 HG2 -0.14 -0.08 0.01 -0.04 1.46 1.21 1qr5A2 LYS 28 HG3 -0.16 0.05 0.03 -0.04 1.46 1.33 1qr5A2 LYS 28 HD2 -0.13 -0.07 -0.10 -0.04 1.69 1.35 1qr5A2 LYS 28 HD3 -0.25 -0.01 -0.42 -0.04 1.68 0.97 1qr5A2 LYS 28 HE2 -0.20 -0.01 -0.03 -0.04 2.99 2.71 1qr5A2 LYS 28 HE3 -0.11 -0.04 -0.04 -0.04 2.99 2.76 1qr5A2 PHE 29 H -0.56 0.45 -0.01 -0.55 8.34 7.67 1qr5A2 PHE 29 HA 0.00 0.01 0.49 -0.75 4.62 4.37 1qr5A2 PHE 29 HB2 0.01 0.12 0.11 -0.04 3.15 3.35 1qr5A2 PHE 29 HB3 0.01 -0.24 0.02 -0.04 3.06 2.81 1qr5A2 PHE 29 HD2 0.00 -0.03 -0.04 -0.04 7.28 7.17 1qr5A2 PHE 29 HE2 0.01 -0.04 -0.12 -0.04 7.38 7.19 1qr5A2 PHE 29 HZ 0.01 -0.05 -0.07 -0.04 7.32 7.17 1qr5A2 ASP 30 H 0.09 0.69 -0.11 -0.55 8.40 8.51 1qr5A2 ASP 30 HA 0.04 0.07 0.27 -0.75 4.63 4.25 1qr5A2 ASP 30 HB2 0.02 0.01 0.06 -0.04 2.71 2.76 1qr5A2 ASP 30 HB3 0.04 0.15 -0.54 -0.04 2.70 2.31 1qr5A2 SER 31 H 0.15 -0.07 -0.82 -0.55 8.46 7.17 1qr5A2 SER 31 HA 0.05 0.07 0.43 -0.75 4.49 4.28 1qr5A2 SER 31 HB2 0.03 0.04 -0.47 -0.04 3.95 3.51 1qr5A2 SER 31 HB3 0.05 -0.23 -0.15 -0.04 3.93 3.56 1qr5A2 ASP 32 H 0.04 0.43 0.25 -0.55 8.40 8.57 1qr5A2 ASP 32 HA 0.04 0.09 0.54 -0.75 4.63 4.54 1qr5A2 ASP 32 HB2 0.02 0.05 0.22 -0.04 2.71 2.96 1qr5A2 ASP 32 HB3 0.03 -0.02 0.14 -0.04 2.70 2.81 1qr5A2 ILE 33 H 0.04 0.19 0.18 -0.55 8.25 8.11 1qr5A2 ILE 33 HA 0.06 0.48 1.07 -0.75 4.18 5.04 1qr5A2 ILE 33 HB 0.05 0.06 -0.32 -0.04 1.89 1.65 1qr5A2 ILE 33 HG12 0.06 -0.05 -0.25 -0.04 1.49 1.21 1qr5A2 ILE 33 HG13 0.05 0.01 -0.33 -0.04 1.21 0.89 1qr5A2 ILE 33 HG23 0.04 -0.03 -0.00 -0.04 0.93 0.89 1qr5A2 ILE 33 HD13 0.03 -0.01 -0.18 -0.04 0.88 0.68 1qr5A2 GLN 34 H 0.12 0.83 0.36 -0.55 8.47 9.23 1qr5A2 GLN 34 HA 0.05 -0.06 1.22 -0.75 4.36 4.81 1qr5A2 GLN 34 HB2 0.03 0.12 0.00 -0.04 2.15 2.26 1qr5A2 GLN 34 HB3 0.02 -0.02 -0.03 -0.04 2.02 1.96 1qr5A2 GLN 34 HG2 0.08 0.06 0.11 -0.04 2.40 2.61 1qr5A2 GLN 34 HG3 0.18 -0.01 0.07 -0.04 2.39 2.58 1qr5A2 GLN 34 HE21 -0.78 0.01 -0.07 -0.04 6.97 6.09 1qr5A2 GLN 34 HE22 -0.39 0.01 -0.06 -0.04 7.69 7.20 1qr5A2 LEU 35 H 0.06 0.11 0.26 -0.55 8.37 8.25 1qr5A2 LEU 35 HA 0.09 0.16 0.93 -0.75 4.35 4.78 1qr5A2 LEU 35 HB2 -0.01 -0.02 -0.05 -0.04 1.64 1.53 1qr5A2 LEU 35 HB3 0.02 -0.11 -0.11 -0.04 1.64 1.40 1qr5A2 LEU 35 HG 0.01 0.12 -0.17 -0.04 1.64 1.55 1qr5A2 LEU 35 HD13 -0.10 -0.02 -0.11 -0.04 0.93 0.67 1qr5A2 LEU 35 HD23 0.06 -0.00 -0.37 -0.04 0.89 0.54 1qr5A2 GLU 36 H 0.13 0.57 0.19 -0.55 8.60 8.94 1qr5A2 GLU 36 HA 0.11 -0.05 0.78 -0.75 4.29 4.38 1qr5A2 GLU 36 HB2 0.21 0.22 0.22 -0.04 2.09 2.70 1qr5A2 GLU 36 HB3 0.13 0.15 0.17 -0.04 1.99 2.39 1qr5A2 GLU 36 HG2 0.08 0.11 0.16 -0.04 2.34 2.66 1qr5A2 GLU 36 HG3 0.08 -0.25 0.25 -0.04 2.34 2.38 1qr5A2 TYR 37 H 0.17 0.54 0.13 -0.55 8.29 8.58 1qr5A2 TYR 37 HA 0.03 0.29 0.97 -0.75 4.56 5.10 1qr5A2 TYR 37 HB2 0.02 -0.00 -0.19 -0.04 3.06 2.85 1qr5A2 TYR 37 HB3 0.02 -0.09 -0.12 -0.04 2.98 2.76 1qr5A2 TYR 37 HD2 0.01 -0.11 -0.08 -0.04 7.15 6.93 1qr5A2 TYR 37 HE2 0.01 -0.05 -0.05 -0.04 6.85 6.73 1qr5A2 ASN 38 H -0.53 0.45 0.23 -0.55 8.53 8.13 1qr5A2 ASN 38 HA -0.01 0.06 0.30 -0.75 4.76 4.36 1qr5A2 ASN 38 HB2 -0.00 0.03 0.13 -0.04 2.88 3.00 1qr5A2 ASN 38 HB3 -0.12 -0.03 0.15 -0.04 2.79 2.75 1qr5A2 ASN 38 HD21 0.14 0.05 -0.30 -0.04 7.03 6.88 1qr5A2 ASN 38 HD22 0.31 0.02 -0.04 -0.04 7.74 7.98 1qr5A2 GLY 39 H 0.36 -0.10 -0.87 -0.55 8.43 7.27 1qr5A2 GLY 39 HA2 0.09 0.16 0.59 -0.51 4.01 4.34 1qr5A2 GLY 39 HA3 0.12 0.01 0.31 -0.51 4.01 3.94 1qr5A2 LYS 40 H 0.13 0.53 0.11 -0.55 8.42 8.64 1qr5A2 LYS 40 HA 0.04 0.12 0.38 -0.75 4.32 4.11 1qr5A2 LYS 40 HB2 0.02 -0.02 -0.46 -0.04 1.87 1.37 1qr5A2 LYS 40 HB3 0.04 -0.05 -0.04 -0.04 1.79 1.70 1qr5A2 LYS 40 HG2 0.00 -0.06 0.17 -0.04 1.46 1.53 1qr5A2 LYS 40 HG3 -0.01 0.19 0.21 -0.04 1.46 1.81 1qr5A2 LYS 40 HD2 -0.06 0.04 0.02 -0.04 1.69 1.65 1qr5A2 LYS 40 HD3 -0.10 -0.02 -0.03 -0.04 1.68 1.49 1qr5A2 LYS 40 HE2 -0.01 -0.06 -0.03 -0.04 2.99 2.86 1qr5A2 LYS 40 HE3 -0.02 0.02 0.01 -0.04 2.99 2.95 1qr5A2 LYS 41 H 0.03 0.26 0.13 -0.55 8.42 8.28 1qr5A2 LYS 41 HA 0.07 -0.01 0.71 -0.75 4.32 4.33 1qr5A2 LYS 41 HB2 0.03 0.12 -0.13 -0.04 1.87 1.85 1qr5A2 LYS 41 HB3 0.01 -0.01 0.02 -0.04 1.79 1.77 1qr5A2 LYS 41 HG2 0.01 0.03 -0.07 -0.04 1.46 1.39 1qr5A2 LYS 41 HG3 -0.03 0.02 -0.04 -0.04 1.46 1.37 1qr5A2 LYS 41 HD2 -0.02 -0.00 -0.09 -0.04 1.69 1.54 1qr5A2 LYS 41 HD3 -0.01 -0.02 -0.38 -0.04 1.68 1.23 1qr5A2 LYS 41 HE2 -0.03 -0.04 -0.13 -0.04 2.99 2.76 1qr5A2 LYS 41 HE3 -0.04 0.01 -0.14 -0.04 2.99 2.78 1qr5A2 VAL 42 H 0.05 0.42 0.19 -0.55 8.24 8.35 1qr5A2 VAL 42 HA 0.01 0.14 0.63 -0.75 4.13 4.16 1qr5A2 VAL 42 HB 0.01 -0.18 0.23 -0.04 2.12 2.14 1qr5A2 VAL 42 HG13 0.00 0.00 -0.11 -0.04 0.97 0.83 1qr5A2 VAL 42 HG23 0.03 0.02 -0.16 -0.04 0.95 0.80 1qr5A2 ASN 43 H 0.01 0.13 0.22 -0.55 8.53 8.35 1qr5A2 ASN 43 HA 0.03 0.13 0.91 -0.75 4.76 5.08 1qr5A2 ASN 43 HB2 0.01 0.07 0.13 -0.04 2.88 3.04 1qr5A2 ASN 43 HB3 0.01 -0.09 0.15 -0.04 2.79 2.82 1qr5A2 ASN 43 HD21 0.01 -0.23 -0.40 -0.04 7.03 6.37 1qr5A2 ASN 43 HD22 0.02 0.11 -0.16 -0.04 7.74 7.67 1qr5A2 LEU 44 H 0.03 0.51 0.27 -0.55 8.37 8.63 1qr5A2 LEU 44 HA 0.01 0.06 0.43 -0.75 4.35 4.08 1qr5A2 LEU 44 HB2 0.01 -0.03 -0.08 -0.04 1.64 1.50 1qr5A2 LEU 44 HB3 0.02 0.12 0.05 -0.04 1.64 1.79 1qr5A2 LEU 44 HG -0.03 -0.06 -0.05 -0.04 1.64 1.45 1qr5A2 LEU 44 HD13 -0.09 0.00 -0.10 -0.04 0.93 0.70 1qr5A2 LEU 44 HD23 0.00 0.02 -0.02 -0.04 0.89 0.84 1qr5A2 LYS 45 H 0.01 0.86 0.02 -0.55 8.42 8.76 1qr5A2 LYS 45 HA 0.01 0.22 0.46 -0.75 4.32 4.25 1qr5A2 LYS 45 HB2 0.01 0.14 0.12 -0.04 1.87 2.10 1qr5A2 LYS 45 HB3 0.00 -0.45 0.15 -0.04 1.79 1.45 1qr5A2 LYS 45 HG2 0.00 0.04 0.10 -0.04 1.46 1.55 1qr5A2 LYS 45 HG3 0.00 0.13 0.04 -0.04 1.46 1.59 1qr5A2 LYS 45 HD2 0.00 0.07 0.00 -0.04 1.69 1.72 1qr5A2 LYS 45 HD3 0.00 -0.30 -0.09 -0.04 1.68 1.25 1qr5A2 LYS 45 HE2 -0.00 0.03 -0.03 -0.04 2.99 2.95 1qr5A2 LYS 45 HE3 0.00 0.08 -0.02 -0.04 2.99 3.01 1qr5A2 SER 46 H 0.00 0.05 -0.05 -0.55 8.46 7.92 1qr5A2 SER 46 HA -0.00 0.01 0.32 -0.75 4.49 4.06 1qr5A2 SER 46 HB2 -0.02 -0.01 -0.03 -0.04 3.95 3.85 1qr5A2 SER 46 HB3 -0.02 0.09 -0.38 -0.04 3.93 3.58 1qr5A2 ILE 47 H -0.00 0.93 -0.29 -0.55 8.25 8.34 1qr5A2 ILE 47 HA -0.00 0.09 0.33 -0.75 4.18 3.84 1qr5A2 ILE 47 HB -0.00 -0.10 -0.02 -0.04 1.89 1.73 1qr5A2 ILE 47 HG12 -0.01 0.20 0.17 -0.04 1.49 1.81 1qr5A2 ILE 47 HG13 -0.00 0.02 0.05 -0.04 1.21 1.24 1qr5A2 ILE 47 HG23 -0.00 0.01 -0.05 -0.04 0.93 0.85 1qr5A2 ILE 47 HD13 -0.01 0.00 0.03 -0.04 0.88 0.86 1qr5A2 MET 48 H 0.00 -0.26 -0.60 -0.55 8.47 7.06 1qr5A2 MET 48 HA 0.00 0.21 0.46 -0.75 4.52 4.44 1qr5A2 MET 48 HB2 0.00 -0.09 -0.20 -0.04 2.15 1.82 1qr5A2 MET 48 HB3 -0.00 0.04 -0.09 -0.04 2.03 1.93 1qr5A2 MET 48 HG2 0.00 0.06 0.20 -0.04 2.63 2.85 1qr5A2 MET 48 HG3 0.00 0.08 -0.19 -0.04 2.56 2.41 1qr5A2 MET 48 HE3 -0.00 -0.00 -0.01 -0.04 2.10 2.05 1qr5A2 GLY 49 H 0.00 0.03 0.02 -0.55 8.43 7.94 1qr5A2 GLY 49 HA2 -0.00 0.17 0.39 -0.51 4.01 4.06 1qr5A2 GLY 49 HA3 0.01 0.08 0.42 -0.51 4.01 4.00 1qr5A2 VAL 50 H 0.01 -0.16 -0.14 -0.55 8.24 7.40 1qr5A2 VAL 50 HA 0.04 0.15 0.41 -0.75 4.13 3.97 1qr5A2 VAL 50 HB 0.03 0.09 -0.03 -0.04 2.12 2.17 1qr5A2 VAL 50 HG13 0.00 -0.04 -0.02 -0.04 0.97 0.87 1qr5A2 VAL 50 HG23 0.01 0.01 -0.04 -0.04 0.95 0.89 1qr5A2 MET 51 H 0.01 -0.09 -0.41 -0.55 8.47 7.43 1qr5A2 MET 51 HA 0.02 0.20 0.29 -0.75 4.52 4.27 1qr5A2 MET 51 HB2 0.00 -0.08 0.09 -0.04 2.15 2.13 1qr5A2 MET 51 HB3 0.01 0.07 -0.01 -0.04 2.03 2.06 1qr5A2 MET 51 HG2 0.02 -0.11 0.05 -0.04 2.63 2.54 1qr5A2 MET 51 HG3 0.01 0.03 -0.22 -0.04 2.56 2.34 1qr5A2 MET 51 HE3 0.01 -0.03 0.01 -0.04 2.10 2.06 1qr5A2 SER 52 H -0.01 0.80 -0.07 -0.55 8.46 8.63 1qr5A2 SER 52 HA -0.02 0.05 0.35 -0.75 4.49 4.11 1qr5A2 SER 52 HB2 -0.03 -0.02 0.01 -0.04 3.95 3.87 1qr5A2 SER 52 HB3 -0.01 -0.05 0.06 -0.04 3.93 3.88 1qr5A2 LEU 53 H -0.03 0.20 -0.49 -0.55 8.37 7.51 1qr5A2 LEU 53 HA -0.17 0.00 0.35 -0.75 4.35 3.78 1qr5A2 LEU 53 HB2 -0.00 0.09 0.18 -0.04 1.64 1.87 1qr5A2 LEU 53 HB3 -0.11 -0.14 -0.05 -0.04 1.64 1.30 1qr5A2 LEU 53 HG -0.05 0.05 -0.00 -0.04 1.64 1.60 1qr5A2 LEU 53 HD13 0.09 -0.04 -0.22 -0.04 0.93 0.72 1qr5A2 LEU 53 HD23 -0.26 -0.03 -0.07 -0.04 0.89 0.49 1qr5A2 GLY 54 H -0.02 0.43 -0.49 -0.55 8.43 7.80 1qr5A2 GLY 54 HA2 -0.01 0.10 0.29 -0.51 4.01 3.88 1qr5A2 GLY 54 HA3 -0.03 0.09 0.80 -0.51 4.01 4.36 1qr5A2 VAL 55 H 0.13 0.08 -0.36 -0.55 8.24 7.54 1qr5A2 VAL 55 HA 0.19 -0.09 0.17 -0.75 4.13 3.65 1qr5A2 VAL 55 HB 0.06 0.20 -0.29 -0.04 2.12 2.05 1qr5A2 VAL 55 HG13 0.05 0.02 -0.10 -0.04 0.97 0.89 1qr5A2 VAL 55 HG23 0.08 -0.05 -0.16 -0.04 0.95 0.78 1qr5A2 GLY 56 H 0.15 -0.02 -0.27 -0.55 8.43 7.74 1qr5A2 GLY 56 HA2 0.05 0.18 0.51 -0.51 4.01 4.24 1qr5A2 GLY 56 HA3 0.06 0.02 0.20 -0.51 4.01 3.78 1qr5A2 LYS 57 H 0.03 0.13 0.10 -0.55 8.42 8.12 1qr5A2 LYS 57 HA 0.03 0.09 0.64 -0.75 4.32 4.32 1qr5A2 LYS 57 HB2 0.02 0.07 0.22 -0.04 1.87 2.14 1qr5A2 LYS 57 HB3 0.02 -0.03 0.21 -0.04 1.79 1.95 1qr5A2 LYS 57 HG2 0.01 -0.02 -0.06 -0.04 1.46 1.36 1qr5A2 LYS 57 HG3 0.01 0.07 -0.14 -0.04 1.46 1.36 1qr5A2 LYS 57 HD2 0.01 -0.03 0.09 -0.04 1.69 1.73 1qr5A2 LYS 57 HD3 0.01 -0.01 0.05 -0.04 1.68 1.70 1qr5A2 LYS 57 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 1qr5A2 LYS 57 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 1qr5A2 ASP 58 H 0.02 0.84 0.34 -0.55 8.40 9.05 1qr5A2 ASP 58 HA 0.00 0.02 0.24 -0.75 4.63 4.13 1qr5A2 ASP 58 HB2 0.01 0.15 -0.35 -0.04 2.71 2.48 1qr5A2 ASP 58 HB3 0.00 -0.04 0.19 -0.04 2.70 2.81 1qr5A2 ALA 59 H 0.01 0.40 -0.34 -0.55 8.40 7.92 1qr5A2 ALA 59 HA -0.09 0.01 0.31 -0.75 4.34 3.82 1qr5A2 ALA 59 HB3 0.01 0.06 -0.09 -0.04 1.41 1.34 1qr5A2 GLU 60 H -0.27 0.10 0.25 -0.55 8.60 8.14 1qr5A2 GLU 60 HA -0.09 0.43 0.86 -0.75 4.29 4.73 1qr5A2 GLU 60 HB2 -0.13 -0.02 0.24 -0.04 2.09 2.14 1qr5A2 GLU 60 HB3 -0.11 -0.04 0.03 -0.04 1.99 1.83 1qr5A2 GLU 60 HG2 -0.04 -0.00 0.07 -0.04 2.34 2.32 1qr5A2 GLU 60 HG3 -0.04 -0.02 0.07 -0.04 2.34 2.31 1qr5A2 ILE 61 H -0.03 0.36 0.33 -0.55 8.25 8.37 1qr5A2 ILE 61 HA -0.07 0.09 0.55 -0.75 4.18 4.00 1qr5A2 ILE 61 HB 0.00 0.11 0.14 -0.04 1.89 2.11 1qr5A2 ILE 61 HG12 0.05 0.02 -0.15 -0.04 1.49 1.37 1qr5A2 ILE 61 HG13 0.13 -0.06 -0.21 -0.04 1.21 1.04 1qr5A2 ILE 61 HG23 -0.11 -0.03 -0.27 -0.04 0.93 0.48 1qr5A2 ILE 61 HD13 -0.22 -0.00 -0.14 -0.04 0.88 0.48 1qr5A2 THR 62 H 0.06 0.34 -0.00 -0.55 8.28 8.12 1qr5A2 THR 62 HA 0.02 0.17 0.61 -0.75 4.39 4.43 1qr5A2 THR 62 HB 0.17 -0.03 0.03 -0.04 4.32 4.46 1qr5A2 THR 62 HG23 -0.19 0.02 -0.14 -0.04 1.22 0.87 1qr5A2 ILE 63 H 0.01 0.81 0.30 -0.55 8.25 8.82 1qr5A2 ILE 63 HA 0.08 0.24 1.03 -0.75 4.18 4.77 1qr5A2 ILE 63 HB 0.03 -0.02 -0.01 -0.04 1.89 1.84 1qr5A2 ILE 63 HG12 0.07 0.22 0.03 -0.04 1.49 1.77 1qr5A2 ILE 63 HG13 -0.26 -0.02 -0.08 -0.04 1.21 0.81 1qr5A2 ILE 63 HG23 0.01 -0.02 -0.18 -0.04 0.93 0.69 1qr5A2 ILE 63 HD13 -0.07 -0.07 -0.18 -0.04 0.88 0.51 1qr5A2 TYR 64 H 0.17 0.34 0.25 -0.55 8.29 8.50 1qr5A2 TYR 64 HA 0.02 0.35 1.00 -0.75 4.56 5.17 1qr5A2 TYR 64 HB2 0.01 -0.14 0.20 -0.04 3.06 3.10 1qr5A2 TYR 64 HB3 0.01 0.08 0.01 -0.04 2.98 3.04 1qr5A2 TYR 64 HD2 0.01 0.14 -0.12 -0.04 7.15 7.14 1qr5A2 TYR 64 HE2 0.02 0.01 -0.11 -0.04 6.85 6.72 1qr5A2 ALA 65 H 0.05 0.32 0.05 -0.55 8.40 8.27 1qr5A2 ALA 65 HA 0.05 0.27 0.96 -0.75 4.34 4.86 1qr5A2 ALA 65 HB3 -0.02 -0.01 0.08 -0.04 1.41 1.41 1qr5A2 ASP 66 H 0.04 0.98 0.24 -0.55 8.40 9.12 1qr5A2 ASP 66 HA 0.02 0.15 0.93 -0.75 4.63 4.98 1qr5A2 ASP 66 HB2 0.03 -0.03 0.14 -0.04 2.71 2.81 1qr5A2 ASP 66 HB3 0.02 0.01 0.08 -0.04 2.70 2.78 1qr5A2 GLY 67 H 0.01 0.29 0.10 -0.55 8.43 8.28 1qr5A2 GLY 67 HA2 0.02 0.16 0.36 -0.51 4.01 4.04 1qr5A2 GLY 67 HA3 0.03 -0.03 0.48 -0.51 4.01 3.98 1qr5A2 SER 68 H 0.03 0.24 0.14 -0.55 8.46 8.32 1qr5A2 SER 68 HA 0.01 0.16 0.59 -0.75 4.49 4.50 1qr5A2 SER 68 HB2 0.03 0.04 0.07 -0.04 3.95 4.04 1qr5A2 SER 68 HB3 0.03 0.05 0.15 -0.04 3.93 4.11 1qr5A2 ASP 69 H 0.05 0.25 0.04 -0.55 8.40 8.19 1qr5A2 ASP 69 HA -0.06 0.17 0.74 -0.75 4.63 4.73 1qr5A2 ASP 69 HB2 0.01 -0.00 0.15 -0.04 2.71 2.83 1qr5A2 ASP 69 HB3 -0.14 -0.04 0.15 -0.04 2.70 2.63 1qr5A2 GLU 70 H -0.05 0.40 -0.93 -0.55 8.60 7.48 1qr5A2 GLU 70 HA -0.10 0.06 0.24 -0.75 4.29 3.73 1qr5A2 GLU 70 HB2 -0.02 0.13 -0.25 -0.04 2.09 1.91 1qr5A2 GLU 70 HB3 -0.01 -0.20 -0.23 -0.04 1.99 1.50 1qr5A2 GLU 70 HG2 -0.02 0.21 -0.01 -0.04 2.34 2.48 1qr5A2 GLU 70 HG3 -0.03 -0.01 -0.21 -0.04 2.34 2.05 1qr5A2 ALA 71 H -0.10 0.12 -0.34 -0.55 8.40 7.54 1qr5A2 ALA 71 HA -0.07 0.18 0.65 -0.75 4.34 4.34 1qr5A2 ALA 71 HB3 -0.05 0.03 0.06 -0.04 1.41 1.41 1qr5A2 ASP 72 H -0.15 0.09 -0.02 -0.55 8.40 7.78 1qr5A2 ASP 72 HA -0.10 0.07 0.36 -0.75 4.63 4.20 1qr5A2 ASP 72 HB2 -0.10 -0.01 0.14 -0.04 2.71 2.70 1qr5A2 ASP 72 HB3 -0.24 0.07 -0.05 -0.04 2.70 2.44 1qr5A2 ALA 73 H -0.51 0.34 -0.54 -0.55 8.40 7.14 1qr5A2 ALA 73 HA -1.36 0.02 0.28 -0.75 4.34 2.52 1qr5A2 ALA 73 HB3 -0.40 0.01 -0.05 -0.04 1.41 0.93 1qr5A2 ILE 74 H -0.14 0.32 -0.23 -0.55 8.25 7.65 1qr5A2 ILE 74 HA 0.04 -0.02 0.23 -0.75 4.18 3.67 1qr5A2 ILE 74 HB -0.05 0.17 0.08 -0.04 1.89 2.05 1qr5A2 ILE 74 HG12 -0.03 0.05 -0.07 -0.04 1.49 1.40 1qr5A2 ILE 74 HG13 0.03 -0.01 -0.11 -0.04 1.21 1.08 1qr5A2 ILE 74 HG23 -0.01 0.01 -0.19 -0.04 0.93 0.69 1qr5A2 ILE 74 HD13 -0.01 -0.02 -0.12 -0.04 0.88 0.70 1qr5A2 GLN 75 H -0.06 0.25 -0.47 -0.55 8.47 7.64 1qr5A2 GLN 75 HA 0.00 0.04 0.39 -0.75 4.36 4.03 1qr5A2 GLN 75 HB2 -0.02 0.17 0.23 -0.04 2.15 2.49 1qr5A2 GLN 75 HB3 0.01 -0.01 0.04 -0.04 2.02 2.01 1qr5A2 GLN 75 HG2 -0.02 0.00 0.02 -0.04 2.40 2.36 1qr5A2 GLN 75 HG3 -0.03 -0.03 0.01 -0.04 2.39 2.30 1qr5A2 GLN 75 HE21 -0.05 0.03 -0.07 -0.04 6.97 6.84 1qr5A2 GLN 75 HE22 -0.05 -0.12 -0.30 -0.04 7.69 7.17 1qr5A2 ALA 76 H 0.05 0.46 0.11 -0.55 8.40 8.48 1qr5A2 ALA 76 HA 0.08 0.01 0.39 -0.75 4.34 4.08 1qr5A2 ALA 76 HB3 0.26 0.02 0.06 -0.04 1.41 1.71 1qr5A2 ILE 77 H 0.10 0.85 -0.34 -0.55 8.25 8.32 1qr5A2 ILE 77 HA 0.11 -0.05 0.32 -0.75 4.18 3.81 1qr5A2 ILE 77 HB 0.07 0.10 -0.10 -0.04 1.89 1.92 1qr5A2 ILE 77 HG12 0.26 0.08 -0.11 -0.04 1.49 1.68 1qr5A2 ILE 77 HG13 0.08 -0.10 -0.33 -0.04 1.21 0.81 1qr5A2 ILE 77 HG23 0.04 -0.03 -0.17 -0.04 0.93 0.72 1qr5A2 ILE 77 HD13 0.14 -0.02 -0.10 -0.04 0.88 0.86 1qr5A2 THR 78 H 0.09 0.65 -0.23 -0.55 8.28 8.24 1qr5A2 THR 78 HA 0.23 -0.06 0.39 -0.75 4.39 4.19 1qr5A2 THR 78 HB 0.05 -0.02 0.08 -0.04 4.32 4.39 1qr5A2 THR 78 HG23 0.03 -0.03 -0.00 -0.04 1.22 1.18 1qr5A2 ASP 79 H 0.06 0.43 -0.09 -0.55 8.40 8.25 1qr5A2 ASP 79 HA 0.04 0.00 0.29 -0.75 4.63 4.20 1qr5A2 ASP 79 HB2 0.04 -0.02 0.10 -0.04 2.71 2.79 1qr5A2 ASP 79 HB3 0.05 0.19 0.12 -0.04 2.70 3.01 1qr5A2 VAL 80 H 0.05 0.43 -0.46 -0.55 8.24 7.71 1qr5A2 VAL 80 HA 0.01 0.02 0.43 -0.75 4.13 3.83 1qr5A2 VAL 80 HB 0.04 0.14 0.18 -0.04 2.12 2.44 1qr5A2 VAL 80 HG13 -0.01 -0.04 -0.12 -0.04 0.97 0.76 1qr5A2 VAL 80 HG23 0.02 0.02 -0.17 -0.04 0.95 0.78 1qr5A2 LEU 81 H 0.03 0.89 0.17 -0.55 8.37 8.91 1qr5A2 LEU 81 HA -0.02 -0.04 0.42 -0.75 4.35 3.96 1qr5A2 LEU 81 HB2 -0.00 0.17 0.11 -0.04 1.64 1.88 1qr5A2 LEU 81 HB3 -0.03 -0.05 -0.06 -0.04 1.64 1.46 1qr5A2 LEU 81 HG -0.08 -0.01 -0.00 -0.04 1.64 1.50 1qr5A2 LEU 81 HD13 -0.42 -0.00 -0.09 -0.04 0.93 0.37 1qr5A2 LEU 81 HD23 -0.09 -0.03 -0.02 -0.04 0.89 0.71 1qr5A2 SER 82 H 0.07 1.07 -0.10 -0.55 8.46 8.95 1qr5A2 SER 82 HA 0.07 -0.06 0.36 -0.75 4.49 4.10 1qr5A2 SER 82 HB2 0.07 0.04 -0.07 -0.04 3.95 3.96 1qr5A2 SER 82 HB3 0.04 0.07 -0.08 -0.04 3.93 3.92 1qr5A2 LYS 83 H 0.03 0.42 -0.60 -0.55 8.42 7.71 1qr5A2 LYS 83 HA 0.03 0.03 0.38 -0.75 4.32 4.01 1qr5A2 LYS 83 HB2 0.01 0.23 0.24 -0.04 1.87 2.31 1qr5A2 LYS 83 HB3 -0.02 -0.03 0.03 -0.04 1.79 1.73 1qr5A2 LYS 83 HG2 -0.01 -0.06 -0.05 -0.04 1.46 1.30 1qr5A2 LYS 83 HG3 0.03 -0.08 0.02 -0.04 1.46 1.39 1qr5A2 LYS 83 HD2 0.02 -0.01 0.05 -0.04 1.69 1.71 1qr5A2 LYS 83 HD3 0.01 0.07 0.01 -0.04 1.68 1.73 1qr5A2 LYS 83 HE2 0.01 0.00 -0.00 -0.04 2.99 2.96 1qr5A2 LYS 83 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 1qr5A2 GLU 84 H 0.03 0.47 -0.28 -0.55 8.60 8.27 1qr5A2 GLU 84 HA 0.18 0.03 0.44 -0.75 4.29 4.19 1qr5A2 GLU 84 HB2 0.10 0.06 0.20 -0.04 2.09 2.42 1qr5A2 GLU 84 HB3 0.03 0.01 0.17 -0.04 1.99 2.15 1qr5A2 GLU 84 HG2 0.04 0.31 0.13 -0.04 2.34 2.79 1qr5A2 GLU 84 HG3 0.05 -0.30 -0.13 -0.04 2.34 1.93 1qr5A2 GLY 85 H 0.05 0.44 -0.47 -0.55 8.43 7.91 1qr5A2 GLY 85 HA2 0.04 -0.12 0.37 -0.51 4.01 3.79 1qr5A2 GLY 85 HA3 0.04 0.13 0.30 -0.51 4.01 3.97 1qr5A2 LEU 86 H 0.06 0.41 -0.72 -0.55 8.37 7.58 1qr5A2 LEU 86 HA 0.03 0.04 0.36 -0.75 4.35 4.03 1qr5A2 LEU 86 HB2 0.04 -0.06 0.15 -0.04 1.64 1.72 1qr5A2 LEU 86 HB3 0.05 0.07 0.15 -0.04 1.64 1.87 1qr5A2 LEU 86 HG 0.11 -0.01 -0.05 -0.04 1.64 1.64 1qr5A2 LEU 86 HD13 0.04 -0.03 -0.17 -0.04 0.93 0.73 1qr5A2 LEU 86 HD23 0.11 -0.07 0.02 -0.04 0.89 0.91 1qr5A2 THR 87 H 0.04 0.19 -0.71 -0.55 8.28 7.26 1qr5A2 THR 87 HA -0.01 0.16 0.75 -0.75 4.39 4.53 1qr5A2 THR 87 HB -0.02 0.03 0.09 -0.04 4.32 4.38 1qr5A2 THR 87 HG23 -0.06 0.00 0.00 -0.04 1.22 1.12 1qr5A2 GLU 88 H 0.01 0.01 -0.01 -0.55 8.60 8.07 1qr5A2 GLU 88 HA 0.01 0.02 0.19 -0.75 4.29 3.76 1qr5A2 GLU 88 HB2 0.01 0.00 0.06 -0.04 2.09 2.12 1qr5A2 GLU 88 HB3 0.02 -0.07 -0.00 -0.04 1.99 1.89 1qr5A2 GLU 88 HG2 0.02 0.05 -0.65 -0.04 2.34 1.71 1qr5A2 GLU 88 HG3 0.01 0.17 -0.19 -0.04 2.34 2.29