============================================================================= 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. TYR 1 0.840 17.559 62.416 85.255 -99.200 -91.000 HIS 15 0.900 7.243 51.439 81.081 -99.200 -91.000 PHE 16 1.000 15.718 50.484 80.317 -99.200 -91.000 HIS 23 0.900 28.452 60.049 76.305 -99.200 -91.000 TYR 31 0.840 16.602 45.645 76.592 -99.200 -91.000 PHE 44 1.000 19.927 48.308 73.019 -99.200 -91.000 PHE 46 1.000 13.889 58.292 68.593 -99.200 -91.000 HIS 55 0.900 23.860 58.681 68.075 -99.200 -91.000 TYR 71 0.840 14.969 45.288 65.389 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bf8B1 TYR 21 HA -0.01 0.11 0.26 -0.75 4.56 4.17 2bf8B1 TYR 21 HB2 0.00 -0.01 -0.05 -0.04 3.06 2.96 2bf8B1 TYR 21 HB3 0.01 -0.07 -0.14 -0.04 2.98 2.74 2bf8B1 TYR 21 HD2 0.01 -0.01 -0.25 -0.04 7.15 6.85 2bf8B1 TYR 21 HE2 0.01 0.01 -0.06 -0.04 6.85 6.77 2bf8B1 ILE 22 H 0.14 0.23 0.19 -0.55 8.25 8.25 2bf8B1 ILE 22 HA 0.05 0.02 0.80 -0.75 4.18 4.30 2bf8B1 ILE 22 HB -0.02 0.01 -0.15 -0.04 1.89 1.69 2bf8B1 ILE 22 HG12 -0.01 0.10 -0.40 -0.04 1.49 1.15 2bf8B1 ILE 22 HG13 -0.03 0.06 -0.19 -0.04 1.21 1.02 2bf8B1 ILE 22 HG23 -0.03 -0.03 -0.33 -0.04 0.93 0.49 2bf8B1 ILE 22 HD13 0.01 -0.04 0.09 -0.04 0.88 0.90 2bf8B1 LYS 23 H 0.03 0.07 0.22 -0.55 8.42 8.19 2bf8B1 LYS 23 HA 0.07 0.34 0.78 -0.75 4.32 4.75 2bf8B1 LYS 23 HB2 0.04 0.01 0.09 -0.04 1.87 1.97 2bf8B1 LYS 23 HB3 0.01 -0.11 0.21 -0.04 1.79 1.86 2bf8B1 LYS 23 HG2 -0.06 -0.02 -0.06 -0.04 1.46 1.27 2bf8B1 LYS 23 HG3 -0.07 0.06 -0.35 -0.04 1.46 1.07 2bf8B1 LYS 23 HD2 -0.17 -0.02 -0.10 -0.04 1.69 1.36 2bf8B1 LYS 23 HD3 0.06 0.02 -0.10 -0.04 1.68 1.62 2bf8B1 LYS 23 HE2 0.06 -0.01 -0.03 -0.04 2.99 2.97 2bf8B1 LYS 23 HE3 0.10 0.01 -0.05 -0.04 2.99 3.02 2bf8B1 LEU 24 H 0.10 0.46 0.38 -0.55 8.37 8.75 2bf8B1 LEU 24 HA -0.00 0.25 0.74 -0.75 4.35 4.59 2bf8B1 LEU 24 HB2 0.05 -0.07 0.00 -0.04 1.64 1.58 2bf8B1 LEU 24 HB3 -0.01 0.02 -0.12 -0.04 1.64 1.49 2bf8B1 LEU 24 HG -0.02 0.02 -0.54 -0.04 1.64 1.06 2bf8B1 LEU 24 HD13 -0.12 -0.03 -0.16 -0.04 0.93 0.58 2bf8B1 LEU 24 HD23 -0.10 0.02 -0.07 -0.04 0.89 0.70 2bf8B1 LYS 25 H 0.00 0.62 0.13 -0.55 8.42 8.62 2bf8B1 LYS 25 HA 0.08 0.19 0.71 -0.75 4.32 4.54 2bf8B1 LYS 25 HB2 -0.00 0.01 0.03 -0.04 1.87 1.86 2bf8B1 LYS 25 HB3 0.00 -0.01 -0.10 -0.04 1.79 1.65 2bf8B1 LYS 25 HG2 -0.57 -0.03 -0.20 -0.04 1.46 0.62 2bf8B1 LYS 25 HG3 -0.18 -0.07 -0.21 -0.04 1.46 0.96 2bf8B1 LYS 25 HD2 -0.12 -0.01 -0.05 -0.04 1.69 1.47 2bf8B1 LYS 25 HD3 -0.04 0.05 -0.06 -0.04 1.68 1.58 2bf8B1 LYS 25 HE2 0.01 0.01 -0.08 -0.04 2.99 2.89 2bf8B1 LYS 25 HE3 -0.19 -0.02 -0.10 -0.04 2.99 2.64 2bf8B1 VAL 26 H 0.30 0.74 0.34 -0.55 8.24 9.07 2bf8B1 VAL 26 HA 0.06 0.29 1.12 -0.75 4.13 4.84 2bf8B1 VAL 26 HB 0.47 -0.04 0.12 -0.04 2.12 2.62 2bf8B1 VAL 26 HG13 -0.40 -0.02 -0.18 -0.04 0.97 0.33 2bf8B1 VAL 26 HG23 0.03 0.02 -0.14 -0.04 0.95 0.82 2bf8B1 ILE 27 H -0.02 0.66 0.35 -0.55 8.25 8.69 2bf8B1 ILE 27 HA 0.06 0.54 1.02 -0.75 4.18 5.04 2bf8B1 ILE 27 HB -0.04 -0.09 0.08 -0.04 1.89 1.79 2bf8B1 ILE 27 HG12 0.02 0.07 -0.05 -0.04 1.49 1.49 2bf8B1 ILE 27 HG13 0.01 -0.03 -0.08 -0.04 1.21 1.08 2bf8B1 ILE 27 HG23 0.01 0.06 -0.12 -0.04 0.93 0.84 2bf8B1 ILE 27 HD13 0.05 -0.01 -0.30 -0.04 0.88 0.59 2bf8B1 GLY 28 H 0.04 0.24 0.23 -0.55 8.43 8.39 2bf8B1 GLY 28 HA2 -0.15 0.31 0.87 -0.51 4.01 4.53 2bf8B1 GLY 28 HA3 0.00 -0.03 0.39 -0.51 4.01 3.87 2bf8B1 GLN 29 H -0.05 0.18 0.22 -0.55 8.47 8.27 2bf8B1 GLN 29 HA -0.02 0.14 0.34 -0.75 4.36 4.07 2bf8B1 GLN 29 HB2 0.03 0.03 0.17 -0.04 2.15 2.34 2bf8B1 GLN 29 HB3 0.02 -0.03 0.14 -0.04 2.02 2.11 2bf8B1 GLN 29 HG2 0.04 -0.00 0.01 -0.04 2.40 2.41 2bf8B1 GLN 29 HG3 0.03 0.04 -0.02 -0.04 2.39 2.39 2bf8B1 GLN 29 HE21 0.09 -0.00 0.01 -0.04 6.97 7.03 2bf8B1 GLN 29 HE22 0.04 0.03 0.09 -0.04 7.69 7.80 2bf8B1 ASP 30 H 0.01 0.00 -0.12 -0.55 8.40 7.74 2bf8B1 ASP 30 HA 0.01 0.13 0.54 -0.75 4.63 4.56 2bf8B1 ASP 30 HB2 0.02 0.06 0.03 -0.04 2.71 2.77 2bf8B1 ASP 30 HB3 0.02 0.04 0.09 -0.04 2.70 2.80 2bf8B1 SER 31 H 0.01 0.21 -0.46 -0.55 8.46 7.67 2bf8B1 SER 31 HA 0.01 0.14 0.23 -0.75 4.49 4.12 2bf8B1 SER 31 HB2 0.02 0.17 0.36 -0.04 3.95 4.45 2bf8B1 SER 31 HB3 0.02 -0.07 0.16 -0.04 3.93 3.99 2bf8B1 SER 32 H 0.03 -0.12 -0.12 -0.55 8.46 7.70 2bf8B1 SER 32 HA 0.04 0.11 0.51 -0.75 4.49 4.40 2bf8B1 SER 32 HB2 0.06 0.06 0.01 -0.04 3.95 4.03 2bf8B1 SER 32 HB3 0.04 0.02 0.04 -0.04 3.93 3.99 2bf8B1 GLU 33 H 0.07 0.19 0.09 -0.55 8.60 8.40 2bf8B1 GLU 33 HA 0.13 0.24 0.79 -0.75 4.29 4.70 2bf8B1 GLU 33 HB2 0.13 -0.03 0.13 -0.04 2.09 2.28 2bf8B1 GLU 33 HB3 0.12 -0.02 -0.05 -0.04 1.99 2.00 2bf8B1 GLU 33 HG2 0.06 0.11 -0.58 -0.04 2.34 1.89 2bf8B1 GLU 33 HG3 0.06 0.08 -0.12 -0.04 2.34 2.32 2bf8B1 ILE 34 H 0.24 0.62 0.24 -0.55 8.25 8.79 2bf8B1 ILE 34 HA 0.08 0.13 0.88 -0.75 4.18 4.51 2bf8B1 ILE 34 HB 0.39 0.02 0.11 -0.04 1.89 2.36 2bf8B1 ILE 34 HG12 0.04 0.05 -0.19 -0.04 1.49 1.34 2bf8B1 ILE 34 HG13 0.16 -0.05 -0.24 -0.04 1.21 1.04 2bf8B1 ILE 34 HG23 -0.21 0.03 -0.06 -0.04 0.93 0.64 2bf8B1 ILE 34 HD13 -0.00 0.01 -0.07 -0.04 0.88 0.77 2bf8B1 HIS 35 H -0.00 0.15 0.21 -0.55 8.41 8.23 2bf8B1 HIS 35 HA 0.07 0.19 0.44 -0.75 4.63 4.58 2bf8B1 HIS 35 HB2 -0.08 -0.01 0.11 -0.04 3.26 3.24 2bf8B1 HIS 35 HB3 -0.02 -0.02 -0.05 -0.04 3.20 3.07 2bf8B1 HIS 35 HD2 0.02 -0.11 -0.52 -0.04 6.97 6.31 2bf8B1 HIS 35 HE1 0.01 -0.00 -0.04 -0.04 7.75 7.67 2bf8B1 PHE 36 H 0.24 0.39 0.33 -0.55 8.34 8.74 2bf8B1 PHE 36 HA 0.08 0.13 0.85 -0.75 4.62 4.92 2bf8B1 PHE 36 HB2 0.04 0.03 0.07 -0.04 3.15 3.26 2bf8B1 PHE 36 HB3 0.05 0.04 -0.09 -0.04 3.06 3.02 2bf8B1 PHE 36 HD2 0.09 0.08 -0.07 -0.04 7.28 7.33 2bf8B1 PHE 36 HE2 0.23 -0.02 -0.14 -0.04 7.38 7.40 2bf8B1 PHE 36 HZ 0.29 -0.03 -0.10 -0.04 7.32 7.44 2bf8B1 LYS 37 H 0.13 0.16 0.10 -0.55 8.42 8.25 2bf8B1 LYS 37 HA 0.13 0.13 0.66 -0.75 4.32 4.48 2bf8B1 LYS 37 HB2 0.05 -0.01 0.08 -0.04 1.87 1.94 2bf8B1 LYS 37 HB3 0.07 -0.00 0.08 -0.04 1.79 1.90 2bf8B1 LYS 37 HG2 0.15 -0.00 -0.17 -0.04 1.46 1.40 2bf8B1 LYS 37 HG3 0.03 0.00 -0.08 -0.04 1.46 1.37 2bf8B1 LYS 37 HD2 -0.12 0.00 -0.05 -0.04 1.69 1.49 2bf8B1 LYS 37 HD3 -0.25 -0.02 -0.10 -0.04 1.68 1.27 2bf8B1 LYS 37 HE2 -0.41 0.02 -0.11 -0.04 2.99 2.45 2bf8B1 LYS 37 HE3 -0.17 0.01 -0.07 -0.04 2.99 2.72 2bf8B1 VAL 38 H 0.15 0.46 0.18 -0.55 8.24 8.48 2bf8B1 VAL 38 HA 0.15 0.10 0.85 -0.75 4.13 4.48 2bf8B1 VAL 38 HB 0.01 -0.05 0.01 -0.04 2.12 2.05 2bf8B1 VAL 38 HG13 0.05 0.06 -0.29 -0.04 0.97 0.75 2bf8B1 VAL 38 HG23 -0.06 0.05 -0.21 -0.04 0.95 0.68 2bf8B1 LYS 39 H -0.02 0.12 0.09 -0.55 8.42 8.05 2bf8B1 LYS 39 HA -0.91 0.16 0.58 -0.75 4.32 3.39 2bf8B1 LYS 39 HB2 -0.47 0.03 0.06 -0.04 1.87 1.45 2bf8B1 LYS 39 HB3 -0.21 -0.02 -0.02 -0.04 1.79 1.49 2bf8B1 LYS 39 HG2 -0.31 -0.25 -0.13 -0.04 1.46 0.72 2bf8B1 LYS 39 HG3 -0.83 0.09 0.08 -0.04 1.46 0.76 2bf8B1 LYS 39 HD2 -0.10 0.02 -0.02 -0.04 1.69 1.55 2bf8B1 LYS 39 HD3 -0.12 0.03 -0.08 -0.04 1.68 1.47 2bf8B1 LYS 39 HE2 -0.13 -0.03 0.00 -0.04 2.99 2.79 2bf8B1 LYS 39 HE3 -0.10 0.05 0.01 -0.04 2.99 2.91 2bf8B1 MET 40 H -0.34 0.21 0.16 -0.55 8.47 7.96 2bf8B1 MET 40 HA -0.13 0.13 0.19 -0.75 4.52 3.95 2bf8B1 MET 40 HB2 -0.13 0.14 0.09 -0.04 2.15 2.21 2bf8B1 MET 40 HB3 -0.13 -0.05 0.10 -0.04 2.03 1.91 2bf8B1 MET 40 HG2 -0.07 0.03 -0.03 -0.04 2.63 2.52 2bf8B1 MET 40 HG3 -0.08 -0.10 -0.12 -0.04 2.56 2.22 2bf8B1 MET 40 HE3 -0.07 0.02 -0.12 -0.04 2.10 1.89 2bf8B1 THR 41 H -0.17 0.09 -0.18 -0.55 8.28 7.47 2bf8B1 THR 41 HA -0.12 0.11 0.84 -0.75 4.39 4.48 2bf8B1 THR 41 HB -0.09 0.01 0.18 -0.04 4.32 4.38 2bf8B1 THR 41 HG23 -0.08 0.00 0.06 -0.04 1.22 1.15 2bf8B1 THR 42 H -0.14 0.44 -0.29 -0.55 8.28 7.74 2bf8B1 THR 42 HA -0.16 0.08 0.70 -0.75 4.39 4.25 2bf8B1 THR 42 HB -0.10 -0.04 -0.11 -0.04 4.32 4.03 2bf8B1 THR 42 HG23 0.01 0.00 -0.10 -0.04 1.22 1.09 2bf8B1 HIS 43 H -0.12 0.09 0.14 -0.55 8.41 7.97 2bf8B1 HIS 43 HA -0.03 0.27 0.31 -0.75 4.63 4.43 2bf8B1 HIS 43 HB2 -0.03 -0.12 0.19 -0.04 3.26 3.26 2bf8B1 HIS 43 HB3 -0.04 0.20 0.20 -0.04 3.20 3.51 2bf8B1 HIS 43 HD2 -0.02 -0.03 0.10 -0.04 6.97 6.97 2bf8B1 HIS 43 HE1 -0.03 -0.03 0.06 -0.04 7.75 7.70 2bf8B1 LEU 44 H 0.03 0.87 0.31 -0.55 8.37 9.03 2bf8B1 LEU 44 HA -0.08 0.02 0.54 -0.75 4.35 4.08 2bf8B1 LEU 44 HB2 -0.01 0.18 0.02 -0.04 1.64 1.79 2bf8B1 LEU 44 HB3 -0.13 -0.11 0.01 -0.04 1.64 1.37 2bf8B1 LEU 44 HG -0.06 0.09 -0.03 -0.04 1.64 1.60 2bf8B1 LEU 44 HD13 -0.06 -0.02 -0.37 -0.04 0.93 0.44 2bf8B1 LEU 44 HD23 -0.13 -0.01 -0.07 -0.04 0.89 0.64 2bf8B1 LYS 45 H 0.02 0.40 -0.11 -0.55 8.42 8.17 2bf8B1 LYS 45 HA -0.07 -0.01 0.47 -0.75 4.32 3.96 2bf8B1 LYS 45 HB2 -0.04 0.06 0.12 -0.04 1.87 1.97 2bf8B1 LYS 45 HB3 0.01 0.00 0.01 -0.04 1.79 1.77 2bf8B1 LYS 45 HG2 -0.06 0.03 -0.05 -0.04 1.46 1.34 2bf8B1 LYS 45 HG3 -0.03 0.01 -0.31 -0.04 1.46 1.09 2bf8B1 LYS 45 HD2 -0.03 0.01 -0.05 -0.04 1.69 1.57 2bf8B1 LYS 45 HD3 -0.05 -0.06 0.04 -0.04 1.68 1.58 2bf8B1 LYS 45 HE2 -0.07 -0.03 -0.01 -0.04 2.99 2.83 2bf8B1 LYS 45 HE3 -0.06 0.04 -0.03 -0.04 2.99 2.90 2bf8B1 LYS 46 H -0.01 0.41 -0.22 -0.55 8.42 8.04 2bf8B1 LYS 46 HA -0.02 0.03 0.31 -0.75 4.32 3.89 2bf8B1 LYS 46 HB2 0.01 -0.00 0.07 -0.04 1.87 1.92 2bf8B1 LYS 46 HB3 -0.00 0.16 0.13 -0.04 1.79 2.03 2bf8B1 LYS 46 HG2 0.04 0.02 -0.02 -0.04 1.46 1.46 2bf8B1 LYS 46 HG3 0.02 0.03 -0.30 -0.04 1.46 1.17 2bf8B1 LYS 46 HD2 0.03 -0.09 0.02 -0.04 1.69 1.60 2bf8B1 LYS 46 HD3 0.03 0.01 0.00 -0.04 1.68 1.68 2bf8B1 LYS 46 HE2 0.05 0.01 -0.01 -0.04 2.99 3.00 2bf8B1 LYS 46 HE3 0.07 0.02 -0.02 -0.04 2.99 3.02 2bf8B1 LEU 47 H -0.11 0.18 -0.12 -0.55 8.37 7.77 2bf8B1 LEU 47 HA -0.25 0.04 0.38 -0.75 4.35 3.77 2bf8B1 LEU 47 HB2 -0.20 0.01 0.08 -0.04 1.64 1.48 2bf8B1 LEU 47 HB3 -0.28 0.13 0.13 -0.04 1.64 1.58 2bf8B1 LEU 47 HG -0.30 0.01 -0.10 -0.04 1.64 1.20 2bf8B1 LEU 47 HD13 -0.59 -0.02 -0.32 -0.04 0.93 -0.05 2bf8B1 LEU 47 HD23 -0.56 0.01 -0.10 -0.04 0.89 0.20 2bf8B1 LYS 48 H -0.32 0.64 -0.16 -0.55 8.42 8.03 2bf8B1 LYS 48 HA -0.94 -0.01 0.26 -0.75 4.32 2.87 2bf8B1 LYS 48 HB2 -0.29 0.12 0.11 -0.04 1.87 1.76 2bf8B1 LYS 48 HB3 -0.44 -0.06 -0.04 -0.04 1.79 1.21 2bf8B1 LYS 48 HG2 -1.74 -0.05 -0.09 -0.04 1.46 -0.46 2bf8B1 LYS 48 HG3 -0.71 0.02 -0.07 -0.04 1.46 0.66 2bf8B1 LYS 48 HD2 -0.19 -0.03 -0.27 -0.04 1.69 1.16 2bf8B1 LYS 48 HD3 -0.18 0.01 -0.38 -0.04 1.68 1.08 2bf8B1 LYS 48 HE2 -0.08 -0.01 -0.11 -0.04 2.99 2.75 2bf8B1 LYS 48 HE3 0.02 -0.01 -0.09 -0.04 2.99 2.87 2bf8B1 GLU 49 H -0.10 0.53 -0.20 -0.55 8.60 8.29 2bf8B1 GLU 49 HA 0.03 0.02 0.50 -0.75 4.29 4.09 2bf8B1 GLU 49 HB2 0.02 -0.03 0.03 -0.04 2.09 2.07 2bf8B1 GLU 49 HB3 -0.01 -0.04 0.06 -0.04 1.99 1.96 2bf8B1 GLU 49 HG2 -0.02 0.14 0.20 -0.04 2.34 2.62 2bf8B1 GLU 49 HG3 0.01 -0.00 -0.03 -0.04 2.34 2.27 2bf8B1 SER 50 H 0.01 0.72 0.06 -0.55 8.46 8.69 2bf8B1 SER 50 HA 0.09 0.01 0.53 -0.75 4.49 4.36 2bf8B1 SER 50 HB2 0.11 -0.04 0.11 -0.04 3.95 4.08 2bf8B1 SER 50 HB3 0.09 0.14 0.19 -0.04 3.93 4.31 2bf8B1 TYR 51 H 0.11 0.67 -0.15 -0.55 8.29 8.38 2bf8B1 TYR 51 HA 0.35 0.03 0.48 -0.75 4.56 4.67 2bf8B1 TYR 51 HB2 -0.07 0.05 0.01 -0.04 3.06 3.00 2bf8B1 TYR 51 HB3 0.20 0.07 0.03 -0.04 2.98 3.24 2bf8B1 TYR 51 HD2 0.42 0.03 -0.23 -0.04 7.15 7.33 2bf8B1 TYR 51 HE2 0.12 0.02 -0.13 -0.04 6.85 6.81 2bf8B1 CYS 52 H 0.30 0.53 -0.08 -0.55 8.50 8.70 2bf8B1 CYS 52 HA 0.20 -0.03 0.41 -0.75 4.58 4.40 2bf8B1 CYS 52 HB2 0.14 0.04 0.14 -0.04 2.97 3.24 2bf8B1 CYS 52 HB3 0.12 0.28 -0.12 -0.04 2.97 3.21 2bf8B1 GLN 53 H 0.09 0.52 -0.32 -0.55 8.47 8.21 2bf8B1 GLN 53 HA 0.03 0.05 0.50 -0.75 4.36 4.19 2bf8B1 GLN 53 HB2 0.06 0.08 0.21 -0.04 2.15 2.46 2bf8B1 GLN 53 HB3 0.03 -0.04 -0.01 -0.04 2.02 1.96 2bf8B1 GLN 53 HG2 0.03 -0.03 0.01 -0.04 2.40 2.37 2bf8B1 GLN 53 HG3 0.04 0.06 0.00 -0.04 2.39 2.46 2bf8B1 GLN 53 HE21 0.02 -0.04 -0.04 -0.04 6.97 6.86 2bf8B1 GLN 53 HE22 0.02 -0.01 -0.04 -0.04 7.69 7.63 2bf8B1 ARG 54 H 0.03 0.57 -0.05 -0.55 8.46 8.46 2bf8B1 ARG 54 HA -0.02 -0.00 0.43 -0.75 4.34 4.00 2bf8B1 ARG 54 HB2 0.02 0.13 0.21 -0.04 1.90 2.22 2bf8B1 ARG 54 HB3 -0.16 0.05 0.12 -0.04 1.80 1.76 2bf8B1 ARG 54 HG2 -0.07 -0.01 0.02 -0.04 1.67 1.57 2bf8B1 ARG 54 HG3 -0.04 -0.04 0.07 -0.04 1.67 1.62 2bf8B1 ARG 54 HD2 -0.12 -0.02 0.00 -0.04 3.22 3.04 2bf8B1 ARG 54 HD3 -0.10 0.00 -0.01 -0.04 3.22 3.07 2bf8B1 GLN 55 H -0.10 0.39 -0.36 -0.55 8.47 7.86 2bf8B1 GLN 55 HA -0.07 0.08 0.48 -0.75 4.36 4.09 2bf8B1 GLN 55 HB2 -0.07 0.03 0.03 -0.04 2.15 2.10 2bf8B1 GLN 55 HB3 -0.05 -0.07 0.09 -0.04 2.02 1.95 2bf8B1 GLN 55 HG2 -0.62 0.14 -0.02 -0.04 2.40 1.86 2bf8B1 GLN 55 HG3 -0.45 -0.10 -0.07 -0.04 2.39 1.73 2bf8B1 GLN 55 HE21 -0.04 -0.03 -0.04 -0.04 6.97 6.83 2bf8B1 GLN 55 HE22 -0.03 -0.05 -0.03 -0.04 7.69 7.54 2bf8B1 GLY 56 H -0.01 0.34 -0.49 -0.55 8.43 7.72 2bf8B1 GLY 56 HA2 0.01 0.01 0.30 -0.51 4.01 3.82 2bf8B1 GLY 56 HA3 0.00 -0.02 0.35 -0.51 4.01 3.82 2bf8B1 VAL 57 H 0.04 0.33 -0.18 -0.55 8.24 7.87 2bf8B1 VAL 57 HA 0.03 0.18 0.89 -0.75 4.13 4.48 2bf8B1 VAL 57 HB 0.05 0.02 0.02 -0.04 2.12 2.17 2bf8B1 VAL 57 HG13 0.03 0.04 -0.14 -0.04 0.97 0.86 2bf8B1 VAL 57 HG23 0.09 -0.02 -0.14 -0.04 0.95 0.83 2bf8B1 PRO 58 HA 0.04 0.03 0.28 -0.51 4.44 4.28 2bf8B1 PRO 58 HB2 0.04 0.05 -0.06 -0.04 2.28 2.27 2bf8B1 PRO 58 HB3 0.03 0.02 0.09 -0.04 2.02 2.12 2bf8B1 PRO 58 HG2 0.03 0.11 0.09 -0.04 2.03 2.22 2bf8B1 PRO 58 HG3 0.03 0.04 0.09 -0.04 2.03 2.14 2bf8B1 PRO 58 HD2 0.04 0.06 0.16 -0.04 3.68 3.90 2bf8B1 PRO 58 HD3 0.03 0.16 0.26 -0.04 3.65 4.06 2bf8B1 MET 59 H 0.05 0.11 0.17 -0.55 8.47 8.25 2bf8B1 MET 59 HA 0.12 0.11 0.86 -0.75 4.52 4.86 2bf8B1 MET 59 HB2 0.06 0.06 0.12 -0.04 2.15 2.35 2bf8B1 MET 59 HB3 0.05 0.01 0.01 -0.04 2.03 2.05 2bf8B1 MET 59 HG2 0.08 -0.08 0.03 -0.04 2.63 2.62 2bf8B1 MET 59 HG3 0.15 0.07 0.07 -0.04 2.56 2.81 2bf8B1 MET 59 HE3 -0.01 -0.01 -0.03 -0.04 2.10 2.01 2bf8B1 ASN 60 H 0.11 0.18 0.13 -0.55 8.53 8.40 2bf8B1 ASN 60 HA 0.07 0.02 0.31 -0.75 4.76 4.41 2bf8B1 ASN 60 HB2 0.04 0.33 0.33 -0.04 2.88 3.54 2bf8B1 ASN 60 HB3 0.04 -0.10 0.13 -0.04 2.79 2.82 2bf8B1 ASN 60 HD21 0.02 -0.07 -0.04 -0.04 7.03 6.90 2bf8B1 ASN 60 HD22 0.02 0.09 0.02 -0.04 7.74 7.84 2bf8B1 SER 61 H 0.08 0.32 -0.37 -0.55 8.46 7.95 2bf8B1 SER 61 HA 0.04 -0.00 0.25 -0.75 4.49 4.03 2bf8B1 SER 61 HB2 0.04 -0.03 0.04 -0.04 3.95 3.97 2bf8B1 SER 61 HB3 0.05 0.07 -0.04 -0.04 3.93 3.97 2bf8B1 LEU 62 H 0.11 0.06 0.01 -0.55 8.37 8.00 2bf8B1 LEU 62 HA -0.02 0.20 1.01 -0.75 4.35 4.79 2bf8B1 LEU 62 HB2 0.06 -0.06 -0.04 -0.04 1.64 1.55 2bf8B1 LEU 62 HB3 -0.37 0.08 -0.08 -0.04 1.64 1.23 2bf8B1 LEU 62 HG 0.10 0.02 -0.18 -0.04 1.64 1.54 2bf8B1 LEU 62 HD13 0.17 -0.00 -0.16 -0.04 0.93 0.89 2bf8B1 LEU 62 HD23 0.01 0.02 -0.24 -0.04 0.89 0.64 2bf8B1 ARG 63 H -0.06 0.79 0.26 -0.55 8.46 8.89 2bf8B1 ARG 63 HA 0.19 0.15 0.83 -0.75 4.34 4.75 2bf8B1 ARG 63 HB2 0.10 0.01 0.02 -0.04 1.90 1.99 2bf8B1 ARG 63 HB3 0.07 -0.00 -0.05 -0.04 1.80 1.78 2bf8B1 ARG 63 HG2 0.05 0.09 -0.14 -0.04 1.67 1.64 2bf8B1 ARG 63 HG3 0.12 -0.05 -0.19 -0.04 1.67 1.51 2bf8B1 ARG 63 HD2 0.04 0.00 -0.10 -0.04 3.22 3.12 2bf8B1 ARG 63 HD3 0.03 -0.03 -0.09 -0.04 3.22 3.09 2bf8B1 PHE 64 H 0.31 0.23 0.15 -0.55 8.34 8.47 2bf8B1 PHE 64 HA -0.05 0.30 0.90 -0.75 4.62 5.01 2bf8B1 PHE 64 HB2 -0.03 -0.05 0.07 -0.04 3.15 3.10 2bf8B1 PHE 64 HB3 -0.08 0.06 -0.09 -0.04 3.06 2.90 2bf8B1 PHE 64 HD2 -0.14 0.00 -0.19 -0.04 7.28 6.90 2bf8B1 PHE 64 HE2 -0.35 0.03 -0.16 -0.04 7.38 6.86 2bf8B1 PHE 64 HZ 0.06 0.05 -0.09 -0.04 7.32 7.30 2bf8B1 LEU 65 H 0.07 0.98 0.36 -0.55 8.37 9.23 2bf8B1 LEU 65 HA 0.12 0.21 0.87 -0.75 4.35 4.80 2bf8B1 LEU 65 HB2 0.15 -0.01 0.03 -0.04 1.64 1.77 2bf8B1 LEU 65 HB3 0.09 -0.14 -0.16 -0.04 1.64 1.39 2bf8B1 LEU 65 HG 0.29 0.05 -0.24 -0.04 1.64 1.70 2bf8B1 LEU 65 HD13 0.09 -0.01 -0.21 -0.04 0.93 0.76 2bf8B1 LEU 65 HD23 0.09 0.00 -0.42 -0.04 0.89 0.52 2bf8B1 PHE 66 H 0.15 0.77 0.24 -0.55 8.34 8.94 2bf8B1 PHE 66 HA -0.00 0.15 0.72 -0.75 4.62 4.73 2bf8B1 PHE 66 HB2 -0.03 0.02 0.03 -0.04 3.15 3.13 2bf8B1 PHE 66 HB3 -0.05 0.02 0.09 -0.04 3.06 3.07 2bf8B1 PHE 66 HD2 -0.04 0.15 0.06 -0.04 7.28 7.41 2bf8B1 PHE 66 HE2 -0.03 0.11 0.01 -0.04 7.38 7.43 2bf8B1 PHE 66 HZ -0.02 0.03 -0.03 -0.04 7.32 7.26 2bf8B1 GLU 67 H -0.44 0.21 0.12 -0.55 8.60 7.94 2bf8B1 GLU 67 HA -0.28 0.04 0.32 -0.75 4.29 3.62 2bf8B1 GLU 67 HB2 -0.39 0.12 0.08 -0.04 2.09 1.87 2bf8B1 GLU 67 HB3 -0.28 0.01 0.19 -0.04 1.99 1.88 2bf8B1 GLU 67 HG2 -0.72 -0.01 0.08 -0.04 2.34 1.65 2bf8B1 GLU 67 HG3 -2.13 -0.01 -0.12 -0.04 2.34 0.04 2bf8B1 GLY 68 H -0.05 0.01 -0.33 -0.55 8.43 7.51 2bf8B1 GLY 68 HA2 0.01 -0.02 0.18 -0.51 4.01 3.67 2bf8B1 GLY 68 HA3 -0.03 0.09 0.28 -0.51 4.01 3.84 2bf8B1 GLN 69 H -0.00 0.29 -0.35 -0.55 8.47 7.87 2bf8B1 GLN 69 HA 0.02 0.10 0.80 -0.75 4.36 4.52 2bf8B1 GLN 69 HB2 -0.01 0.11 0.01 -0.04 2.15 2.22 2bf8B1 GLN 69 HB3 0.01 -0.02 -0.01 -0.04 2.02 1.96 2bf8B1 GLN 69 HG2 -0.01 0.11 -0.10 -0.04 2.40 2.36 2bf8B1 GLN 69 HG3 -0.03 0.17 -0.25 -0.04 2.39 2.23 2bf8B1 GLN 69 HE21 0.00 -0.04 0.00 -0.04 6.97 6.89 2bf8B1 GLN 69 HE22 -0.01 0.03 -0.00 -0.04 7.69 7.67 2bf8B1 ARG 70 H 0.05 0.12 0.12 -0.55 8.46 8.19 2bf8B1 ARG 70 HA 0.10 0.18 0.54 -0.75 4.34 4.40 2bf8B1 ARG 70 HB2 0.11 0.09 0.14 -0.04 1.90 2.19 2bf8B1 ARG 70 HB3 0.07 -0.07 0.07 -0.04 1.80 1.83 2bf8B1 ARG 70 HG2 0.06 -0.06 0.12 -0.04 1.67 1.75 2bf8B1 ARG 70 HG3 0.10 0.04 -0.05 -0.04 1.67 1.71 2bf8B1 ARG 70 HD2 0.05 -0.02 0.02 -0.04 3.22 3.23 2bf8B1 ARG 70 HD3 0.05 -0.03 0.02 -0.04 3.22 3.22 2bf8B1 ILE 71 H 0.11 0.40 0.28 -0.55 8.25 8.49 2bf8B1 ILE 71 HA -0.01 0.04 0.55 -0.75 4.18 4.01 2bf8B1 ILE 71 HB 0.04 -0.06 -0.12 -0.04 1.89 1.72 2bf8B1 ILE 71 HG12 0.14 0.09 -0.24 -0.04 1.49 1.44 2bf8B1 ILE 71 HG13 0.01 -0.00 -0.16 -0.04 1.21 1.01 2bf8B1 ILE 71 HG23 -0.01 0.04 -0.03 -0.04 0.93 0.88 2bf8B1 ILE 71 HD13 0.06 0.03 -0.19 -0.04 0.88 0.74 2bf8B1 ALA 72 H 0.59 0.12 0.17 -0.55 8.40 8.73 2bf8B1 ALA 72 HA 0.09 0.23 0.69 -0.75 4.34 4.61 2bf8B1 ALA 72 HB3 -0.04 0.00 0.08 -0.04 1.41 1.41 2bf8B1 ASP 73 H 0.00 0.21 0.13 -0.55 8.40 8.19 2bf8B1 ASP 73 HA -0.01 0.05 0.35 -0.75 4.63 4.27 2bf8B1 ASP 73 HB2 -0.04 0.00 0.12 -0.04 2.71 2.76 2bf8B1 ASP 73 HB3 -0.06 0.02 0.04 -0.04 2.70 2.66 2bf8B1 ASN 74 H -0.04 0.04 -0.09 -0.55 8.53 7.89 2bf8B1 ASN 74 HA 0.29 0.12 0.58 -0.75 4.76 5.00 2bf8B1 ASN 74 HB2 0.03 0.05 0.03 -0.04 2.88 2.95 2bf8B1 ASN 74 HB3 -0.02 0.02 0.07 -0.04 2.79 2.82 2bf8B1 ASN 74 HD21 -0.14 0.03 -0.02 -0.04 7.03 6.86 2bf8B1 ASN 74 HD22 -0.08 0.03 -0.03 -0.04 7.74 7.62 2bf8B1 HIS 75 H -0.05 -0.04 -0.36 -0.55 8.41 7.42 2bf8B1 HIS 75 HA -0.01 0.02 0.35 -0.75 4.63 4.24 2bf8B1 HIS 75 HB2 -0.01 0.04 0.13 -0.04 3.26 3.39 2bf8B1 HIS 75 HB3 -0.02 0.15 -0.05 -0.04 3.20 3.23 2bf8B1 HIS 75 HD2 0.00 -0.00 0.02 -0.04 6.97 6.94 2bf8B1 HIS 75 HE1 0.03 0.11 -0.02 -0.04 7.75 7.83 2bf8B1 THR 76 H 0.06 0.13 0.19 -0.55 8.28 8.11 2bf8B1 THR 76 HA -0.06 0.24 0.65 -0.75 4.39 4.46 2bf8B1 THR 76 HB -0.16 0.10 -0.27 -0.04 4.32 3.95 2bf8B1 THR 76 HG23 -0.14 0.02 -0.11 -0.04 1.22 0.95 2bf8B1 PRO 77 HA -0.15 0.06 0.60 -0.51 4.44 4.44 2bf8B1 PRO 77 HB2 -0.11 0.03 -0.04 -0.04 2.28 2.12 2bf8B1 PRO 77 HB3 -0.14 0.00 0.01 -0.04 2.02 1.85 2bf8B1 PRO 77 HG2 -0.11 0.15 -0.12 -0.04 2.03 1.90 2bf8B1 PRO 77 HG3 -0.12 -0.05 -0.04 -0.04 2.03 1.78 2bf8B1 PRO 77 HD2 -0.11 0.18 0.25 -0.04 3.68 3.96 2bf8B1 PRO 77 HD3 -0.10 0.13 0.18 -0.04 3.65 3.83 2bf8B1 LYS 78 H -0.09 0.33 0.04 -0.55 8.42 8.15 2bf8B1 LYS 78 HA -0.06 0.01 0.43 -0.75 4.32 3.94 2bf8B1 LYS 78 HB2 -0.08 0.04 0.02 -0.04 1.87 1.82 2bf8B1 LYS 78 HB3 -0.06 -0.18 0.12 -0.04 1.79 1.63 2bf8B1 LYS 78 HG2 -0.05 -0.03 -0.03 -0.04 1.46 1.31 2bf8B1 LYS 78 HG3 -0.04 -0.03 -0.16 -0.04 1.46 1.19 2bf8B1 LYS 78 HD2 -0.03 -0.03 -0.04 -0.04 1.69 1.55 2bf8B1 LYS 78 HD3 -0.03 0.05 0.01 -0.04 1.68 1.67 2bf8B1 LYS 78 HE2 -0.06 -0.02 -0.09 -0.04 2.99 2.78 2bf8B1 LYS 78 HE3 -0.04 -0.03 -0.03 -0.04 2.99 2.85 2bf8B1 GLU 79 H -0.03 -0.05 -0.11 -0.55 8.60 7.86 2bf8B1 GLU 79 HA 0.00 0.10 0.54 -0.75 4.29 4.18 2bf8B1 GLU 79 HB2 0.05 -0.07 0.17 -0.04 2.09 2.20 2bf8B1 GLU 79 HB3 0.02 0.01 0.09 -0.04 1.99 2.07 2bf8B1 GLU 79 HG2 0.04 0.20 0.08 -0.04 2.34 2.61 2bf8B1 GLU 79 HG3 0.18 0.00 0.02 -0.04 2.34 2.50 2bf8B1 LEU 80 H 0.02 0.08 0.09 -0.55 8.37 8.02 2bf8B1 LEU 80 HA 0.04 -0.01 0.34 -0.75 4.35 3.97 2bf8B1 LEU 80 HB2 -0.11 0.28 0.04 -0.04 1.64 1.80 2bf8B1 LEU 80 HB3 0.03 -0.02 0.07 -0.04 1.64 1.67 2bf8B1 LEU 80 HG -0.11 -0.06 -0.22 -0.04 1.64 1.21 2bf8B1 LEU 80 HD13 -0.22 -0.01 -0.10 -0.04 0.93 0.55 2bf8B1 LEU 80 HD23 -0.25 -0.01 0.01 -0.04 0.89 0.60 2bf8B1 GLY 81 H -0.01 0.34 -0.82 -0.55 8.43 7.40 2bf8B1 GLY 81 HA2 0.01 0.06 0.24 -0.51 4.01 3.81 2bf8B1 GLY 81 HA3 0.06 -0.03 0.34 -0.51 4.01 3.86 2bf8B1 MET 82 H -0.10 0.38 -0.06 -0.55 8.47 8.14 2bf8B1 MET 82 HA -0.21 -0.02 0.27 -0.75 4.52 3.81 2bf8B1 MET 82 HB2 -0.23 0.09 0.17 -0.04 2.15 2.14 2bf8B1 MET 82 HB3 -0.27 0.03 -0.13 -0.04 2.03 1.63 2bf8B1 MET 82 HG2 -1.40 -0.03 -0.06 -0.04 2.63 1.10 2bf8B1 MET 82 HG3 -0.74 0.00 -0.09 -0.04 2.56 1.69 2bf8B1 MET 82 HE3 -0.50 -0.01 -0.14 -0.04 2.10 1.41 2bf8B1 GLU 83 H -0.04 0.04 0.17 -0.55 8.60 8.22 2bf8B1 GLU 83 HA -0.02 0.20 0.69 -0.75 4.29 4.40 2bf8B1 GLU 83 HB2 0.04 -0.01 0.13 -0.04 2.09 2.21 2bf8B1 GLU 83 HB3 0.01 -0.08 0.22 -0.04 1.99 2.11 2bf8B1 GLU 83 HG2 0.01 0.01 -0.07 -0.04 2.34 2.25 2bf8B1 GLU 83 HG3 0.04 0.20 0.00 -0.04 2.34 2.54 2bf8B1 GLU 84 H 0.00 0.10 0.19 -0.55 8.60 8.35 2bf8B1 GLU 84 HA -0.00 0.10 0.73 -0.75 4.29 4.37 2bf8B1 GLU 84 HB2 0.01 0.05 0.20 -0.04 2.09 2.31 2bf8B1 GLU 84 HB3 0.01 -0.01 0.17 -0.04 1.99 2.12 2bf8B1 GLU 84 HG2 0.01 0.01 0.04 -0.04 2.34 2.37 2bf8B1 GLU 84 HG3 0.01 0.03 -0.11 -0.04 2.34 2.22 2bf8B1 GLU 85 H -0.01 0.24 0.22 -0.55 8.60 8.50 2bf8B1 GLU 85 HA -0.04 -0.03 0.25 -0.75 4.29 3.72 2bf8B1 GLU 85 HB2 0.01 0.16 -0.19 -0.04 2.09 2.02 2bf8B1 GLU 85 HB3 -0.01 -0.02 0.11 -0.04 1.99 2.04 2bf8B1 GLU 85 HG2 -0.00 -0.08 -0.11 -0.04 2.34 2.11 2bf8B1 GLU 85 HG3 0.00 0.01 -0.06 -0.04 2.34 2.25 2bf8B1 ASP 86 H 0.00 0.24 -0.83 -0.55 8.40 7.26 2bf8B1 ASP 86 HA 0.08 0.03 0.42 -0.75 4.63 4.41 2bf8B1 ASP 86 HB2 -0.02 0.22 0.04 -0.04 2.71 2.90 2bf8B1 ASP 86 HB3 0.03 0.02 -0.06 -0.04 2.70 2.65 2bf8B1 VAL 87 H 0.17 0.10 0.23 -0.55 8.24 8.19 2bf8B1 VAL 87 HA 0.05 0.22 0.73 -0.75 4.13 4.38 2bf8B1 VAL 87 HB 0.08 -0.09 0.15 -0.04 2.12 2.22 2bf8B1 VAL 87 HG13 0.04 -0.02 -0.20 -0.04 0.97 0.74 2bf8B1 VAL 87 HG23 0.03 0.02 -0.01 -0.04 0.95 0.95 2bf8B1 ILE 88 H 0.05 0.86 0.43 -0.55 8.25 9.05 2bf8B1 ILE 88 HA 0.14 0.21 0.92 -0.75 4.18 4.70 2bf8B1 ILE 88 HB 0.09 0.02 0.04 -0.04 1.89 1.99 2bf8B1 ILE 88 HG12 0.09 -0.08 -0.21 -0.04 1.49 1.25 2bf8B1 ILE 88 HG13 0.08 0.12 -0.23 -0.04 1.21 1.13 2bf8B1 ILE 88 HG23 -0.01 -0.00 -0.20 -0.04 0.93 0.67 2bf8B1 ILE 88 HD13 0.13 -0.04 -0.22 -0.04 0.88 0.72 2bf8B1 GLU 89 H 0.04 0.54 0.29 -0.55 8.60 8.93 2bf8B1 GLU 89 HA -0.17 0.25 0.86 -0.75 4.29 4.48 2bf8B1 GLU 89 HB2 0.02 -0.10 0.13 -0.04 2.09 2.09 2bf8B1 GLU 89 HB3 -0.29 0.05 -0.01 -0.04 1.99 1.70 2bf8B1 GLU 89 HG2 -0.07 0.10 -0.02 -0.04 2.34 2.31 2bf8B1 GLU 89 HG3 -0.01 -0.05 -0.15 -0.04 2.34 2.09 2bf8B1 VAL 90 H -0.39 0.60 0.30 -0.55 8.24 8.20 2bf8B1 VAL 90 HA -0.53 0.28 1.17 -0.75 4.13 4.31 2bf8B1 VAL 90 HB -0.84 -0.04 -0.15 -0.04 2.12 1.05 2bf8B1 VAL 90 HG13 -0.39 -0.00 -0.19 -0.04 0.97 0.35 2bf8B1 VAL 90 HG23 -0.97 0.00 -0.19 -0.04 0.95 -0.25 2bf8B1 TYR 91 H -0.20 0.83 0.37 -0.55 8.29 8.73 2bf8B1 TYR 91 HA -0.09 0.09 0.88 -0.75 4.56 4.69 2bf8B1 TYR 91 HB2 -0.08 -0.04 -0.03 -0.04 3.06 2.88 2bf8B1 TYR 91 HB3 -0.05 0.08 0.07 -0.04 2.98 3.03 2bf8B1 TYR 91 HD2 -0.05 -0.01 -0.10 -0.04 7.15 6.95 2bf8B1 TYR 91 HE2 -0.03 -0.02 -0.10 -0.04 6.85 6.65 2bf8B1 GLN 92 H 0.08 0.10 0.16 -0.55 8.47 8.27 2bf8B1 GLN 92 HA 0.01 0.16 0.71 -0.75 4.36 4.49 2bf8B1 GLN 92 HB2 0.04 -0.08 0.14 -0.04 2.15 2.21 2bf8B1 GLN 92 HB3 0.03 0.11 -0.14 -0.04 2.02 1.98 2bf8B1 GLN 92 HG2 0.03 0.11 0.07 -0.04 2.40 2.56 2bf8B1 GLN 92 HG3 0.02 -0.07 0.03 -0.04 2.39 2.34 2bf8B1 GLN 92 HE21 0.02 -0.00 0.01 -0.04 6.97 6.96 2bf8B1 GLN 92 HE22 0.02 0.00 0.01 -0.04 7.69 7.69 2bf8B1 GLU 93 H 0.03 0.73 0.30 -0.55 8.60 9.11 2bf8B1 GLU 93 HA 0.02 0.07 0.67 -0.75 4.29 4.29 2bf8B1 GLU 93 HB2 0.03 0.15 0.03 -0.04 2.09 2.26 2bf8B1 GLU 93 HB3 0.02 -0.18 -0.04 -0.04 1.99 1.75 2bf8B1 GLU 93 HG2 0.03 -0.05 -0.44 -0.04 2.34 1.84 2bf8B1 GLU 93 HG3 0.04 0.17 -0.40 -0.04 2.34 2.12 2bf8B1 GLN 94 H 0.01 0.15 0.14 -0.55 8.47 8.21 2bf8B1 GLN 94 HA 0.01 0.14 0.40 -0.75 4.36 4.15 2bf8B1 GLN 94 HB2 -0.00 -0.03 0.19 -0.04 2.15 2.27 2bf8B1 GLN 94 HB3 0.00 0.02 0.03 -0.04 2.02 2.03 2bf8B1 GLN 94 HG2 -0.00 0.05 0.04 -0.04 2.40 2.44 2bf8B1 GLN 94 HG3 -0.01 0.01 0.05 -0.04 2.39 2.40 2bf8B1 GLN 94 HE21 -0.01 0.01 0.01 -0.04 6.97 6.93 2bf8B1 GLN 94 HE22 -0.01 0.00 0.02 -0.04 7.69 7.66 2bf8B1 THR 95 H 0.01 0.06 -0.01 -0.55 8.28 7.79 2bf8B1 THR 95 HA 0.01 0.09 0.43 -0.75 4.39 4.16 2bf8B1 THR 95 HB 0.01 0.05 -0.00 -0.04 4.32 4.34 2bf8B1 THR 95 HG23 0.01 0.01 0.06 -0.04 1.22 1.26 2bf8B1 GLY 96 H 0.02 -0.00 -0.81 -0.55 8.43 7.09 2bf8B1 GLY 96 HA2 0.02 0.10 0.33 -0.51 4.01 3.96 2bf8B1 GLY 96 HA3 0.02 0.12 0.58 -0.51 4.01 4.22 2bf8B1 GLY 97 H 0.02 -0.07 -0.32 -0.55 8.43 7.52 2bf8B1 GLY 97 HA2 0.02 -0.01 0.02 -0.51 4.01 3.54 2bf8B1 GLY 97 HA3 0.03 0.09 -0.01 -0.51 4.01 3.61