============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 21 0.900 47.394 24.759 5.924 -99.200 -91.000 TYR 44 0.840 30.678 32.374 -6.497 -99.200 -91.000 TYR 71 0.840 18.528 15.870 -6.203 -99.200 -91.000 PHE 75 1.000 33.104 16.720 -9.349 -99.200 -91.000 PHE 90 1.000 18.110 27.283 10.671 -99.200 -91.000 HIS 121 0.900 18.293 27.126 16.633 -99.200 -91.000 PHE 130 1.000 37.200 18.762 7.457 -99.200 -91.000 HIS 159 0.900 21.182 41.372 8.646 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xz8B1 MET 1 HA 0.01 -0.11 0.23 -0.75 4.52 3.90 1xz8B1 MET 1 HB2 0.00 -0.03 0.06 -0.04 2.15 2.14 1xz8B1 MET 1 HB3 0.00 0.11 0.12 -0.04 2.03 2.22 1xz8B1 MET 1 HG2 -0.04 -0.04 -0.47 -0.04 2.63 2.04 1xz8B1 MET 1 HG3 -0.02 -0.01 -0.10 -0.04 2.56 2.39 1xz8B1 MET 1 HE3 -0.01 0.00 -0.05 -0.04 2.10 2.00 1xz8B1 GLN 2 H -0.09 0.11 0.08 -0.55 8.47 8.02 1xz8B1 GLN 2 HA -0.81 0.03 0.68 -0.75 4.36 3.50 1xz8B1 GLN 2 HB2 -0.30 -0.01 0.11 -0.04 2.15 1.90 1xz8B1 GLN 2 HB3 -0.20 -0.01 0.19 -0.04 2.02 1.96 1xz8B1 GLN 2 HG2 -0.37 0.08 -0.02 -0.04 2.40 2.05 1xz8B1 GLN 2 HG3 -1.16 -0.04 -0.05 -0.04 2.39 1.09 1xz8B1 GLN 2 HE21 0.04 -0.02 -0.07 -0.04 6.97 6.87 1xz8B1 GLN 2 HE22 0.15 -0.00 -0.06 -0.04 7.69 7.74 1xz8B1 LYS 3 H -0.16 0.16 0.48 -0.55 8.42 8.35 1xz8B1 LYS 3 HA -0.06 0.02 0.34 -0.75 4.32 3.86 1xz8B1 LYS 3 HB2 -0.04 -0.03 0.00 -0.04 1.87 1.76 1xz8B1 LYS 3 HB3 -0.05 0.03 -0.06 -0.04 1.79 1.67 1xz8B1 LYS 3 HG2 -0.02 -0.05 -0.09 -0.04 1.46 1.27 1xz8B1 LYS 3 HG3 -0.03 -0.02 -0.31 -0.04 1.46 1.06 1xz8B1 LYS 3 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.59 1xz8B1 LYS 3 HD3 -0.03 0.04 0.14 -0.04 1.68 1.79 1xz8B1 LYS 3 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 1xz8B1 LYS 3 HE3 -0.02 0.04 0.00 -0.04 2.99 2.96 1xz8B1 ALA 4 H -0.14 0.37 -0.03 -0.55 8.40 8.06 1xz8B1 ALA 4 HA -0.06 0.14 0.45 -0.75 4.34 4.12 1xz8B1 ALA 4 HB3 -0.03 0.01 -0.12 -0.04 1.41 1.23 1xz8B1 VAL 5 H -0.03 0.27 0.15 -0.55 8.24 8.08 1xz8B1 VAL 5 HA -0.01 0.15 1.05 -0.75 4.13 4.57 1xz8B1 VAL 5 HB -0.01 0.00 0.14 -0.04 2.12 2.21 1xz8B1 VAL 5 HG13 -0.00 0.00 -0.16 -0.04 0.97 0.77 1xz8B1 VAL 5 HG23 -0.01 0.01 -0.13 -0.04 0.95 0.77 1xz8B1 VAL 6 H 0.00 0.38 0.26 -0.55 8.24 8.32 1xz8B1 VAL 6 HA -0.00 0.20 0.81 -0.75 4.13 4.39 1xz8B1 VAL 6 HB 0.00 0.05 0.02 -0.04 2.12 2.16 1xz8B1 VAL 6 HG13 -0.00 -0.00 -0.15 -0.04 0.97 0.77 1xz8B1 VAL 6 HG23 0.01 -0.01 -0.31 -0.04 0.95 0.59 1xz8B1 MET 7 H 0.01 0.44 0.16 -0.55 8.47 8.53 1xz8B1 MET 7 HA 0.01 0.14 0.68 -0.75 4.52 4.59 1xz8B1 MET 7 HB2 0.01 -0.10 0.04 -0.04 2.15 2.05 1xz8B1 MET 7 HB3 0.01 -0.04 -0.06 -0.04 2.03 1.89 1xz8B1 MET 7 HG2 0.01 0.05 0.05 -0.04 2.63 2.70 1xz8B1 MET 7 HG3 0.01 0.08 -0.37 -0.04 2.56 2.24 1xz8B1 MET 7 HE3 0.02 -0.01 -0.20 -0.04 2.10 1.86 1xz8B1 ASP 8 H 0.00 0.11 0.18 -0.55 8.40 8.15 1xz8B1 ASP 8 HA 0.00 0.34 1.12 -0.75 4.63 5.34 1xz8B1 ASP 8 HB2 -0.00 0.00 0.24 -0.04 2.71 2.91 1xz8B1 ASP 8 HB3 0.00 0.12 0.05 -0.04 2.70 2.83 1xz8B1 GLU 9 H -0.00 0.30 0.26 -0.55 8.60 8.61 1xz8B1 GLU 9 HA -0.00 0.01 0.35 -0.75 4.29 3.90 1xz8B1 GLU 9 HB2 -0.00 0.06 0.26 -0.04 2.09 2.36 1xz8B1 GLU 9 HB3 -0.00 0.00 0.16 -0.04 1.99 2.11 1xz8B1 GLU 9 HG2 -0.00 0.03 -0.12 -0.04 2.34 2.21 1xz8B1 GLU 9 HG3 -0.01 -0.04 0.11 -0.04 2.34 2.36 1xz8B1 GLN 10 H 0.00 0.03 -0.39 -0.55 8.47 7.57 1xz8B1 GLN 10 HA 0.00 0.15 0.52 -0.75 4.36 4.27 1xz8B1 GLN 10 HB2 0.00 0.01 0.07 -0.04 2.15 2.19 1xz8B1 GLN 10 HB3 0.00 -0.01 0.05 -0.04 2.02 2.02 1xz8B1 GLN 10 HG2 0.01 0.02 -0.08 -0.04 2.40 2.31 1xz8B1 GLN 10 HG3 0.00 0.02 0.06 -0.04 2.39 2.43 1xz8B1 GLN 10 HE21 0.00 0.03 0.00 -0.04 6.97 6.97 1xz8B1 GLN 10 HE22 0.00 0.01 0.00 -0.04 7.69 7.66 1xz8B1 ALA 11 H 0.01 0.06 0.02 -0.55 8.40 7.93 1xz8B1 ALA 11 HA 0.01 0.11 0.49 -0.75 4.34 4.20 1xz8B1 ALA 11 HB3 0.01 0.01 0.18 -0.04 1.41 1.57 1xz8B1 ILE 12 H 0.01 0.48 -0.16 -0.55 8.25 8.02 1xz8B1 ILE 12 HA 0.01 0.04 0.31 -0.75 4.18 3.78 1xz8B1 ILE 12 HB 0.00 0.07 -0.05 -0.04 1.89 1.87 1xz8B1 ILE 12 HG12 0.01 0.01 -0.11 -0.04 1.49 1.36 1xz8B1 ILE 12 HG13 0.01 -0.03 -0.18 -0.04 1.21 0.96 1xz8B1 ILE 12 HG23 0.01 -0.01 -0.17 -0.04 0.93 0.72 1xz8B1 ILE 12 HD13 0.00 -0.01 -0.36 -0.04 0.88 0.47 1xz8B1 ARG 13 H 0.01 0.44 -0.25 -0.55 8.46 8.10 1xz8B1 ARG 13 HA 0.01 -0.02 0.35 -0.75 4.34 3.93 1xz8B1 ARG 13 HB2 0.00 0.19 0.23 -0.04 1.90 2.28 1xz8B1 ARG 13 HB3 0.01 0.07 0.14 -0.04 1.80 1.97 1xz8B1 ARG 13 HG2 0.01 -0.00 -0.03 -0.04 1.67 1.61 1xz8B1 ARG 13 HG3 0.00 -0.04 0.05 -0.04 1.67 1.64 1xz8B1 ARG 13 HD2 0.00 -0.00 -0.00 -0.04 3.22 3.18 1xz8B1 ARG 13 HD3 0.00 -0.03 0.01 -0.04 3.22 3.16 1xz8B1 ARG 14 H 0.01 0.46 -0.19 -0.55 8.46 8.19 1xz8B1 ARG 14 HA 0.02 0.02 0.46 -0.75 4.34 4.10 1xz8B1 ARG 14 HB2 0.02 0.10 0.25 -0.04 1.90 2.23 1xz8B1 ARG 14 HB3 0.02 -0.03 0.05 -0.04 1.80 1.80 1xz8B1 ARG 14 HG2 0.02 -0.04 0.05 -0.04 1.67 1.65 1xz8B1 ARG 14 HG3 0.01 0.25 0.14 -0.04 1.67 2.03 1xz8B1 ARG 14 HD2 0.01 -0.00 0.04 -0.04 3.22 3.23 1xz8B1 ARG 14 HD3 0.01 -0.00 0.02 -0.04 3.22 3.21 1xz8B1 ALA 15 H 0.02 0.73 0.12 -0.55 8.40 8.72 1xz8B1 ALA 15 HA 0.03 0.04 0.41 -0.75 4.34 4.07 1xz8B1 ALA 15 HB3 0.02 -0.00 0.14 -0.04 1.41 1.53 1xz8B1 LEU 16 H 0.01 0.56 -0.24 -0.55 8.37 8.15 1xz8B1 LEU 16 HA 0.00 -0.01 0.40 -0.75 4.35 3.99 1xz8B1 LEU 16 HB2 0.00 0.12 0.02 -0.04 1.64 1.74 1xz8B1 LEU 16 HB3 -0.01 -0.05 -0.03 -0.04 1.64 1.51 1xz8B1 LEU 16 HG 0.01 0.40 0.06 -0.04 1.64 2.07 1xz8B1 LEU 16 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.81 1xz8B1 LEU 16 HD23 0.01 -0.04 -0.07 -0.04 0.89 0.76 1xz8B1 THR 17 H 0.02 0.51 -0.04 -0.55 8.28 8.22 1xz8B1 THR 17 HA -0.02 0.00 0.45 -0.75 4.39 4.06 1xz8B1 THR 17 HB 0.05 0.09 0.22 -0.04 4.32 4.65 1xz8B1 THR 17 HG23 0.15 -0.02 -0.07 -0.04 1.22 1.24 1xz8B1 ARG 18 H 0.05 0.70 -0.14 -0.55 8.46 8.52 1xz8B1 ARG 18 HA 0.12 0.02 0.39 -0.75 4.34 4.11 1xz8B1 ARG 18 HB2 0.05 -0.00 0.06 -0.04 1.90 1.96 1xz8B1 ARG 18 HB3 0.05 0.17 0.17 -0.04 1.80 2.15 1xz8B1 ARG 18 HG2 0.07 -0.05 -0.17 -0.04 1.67 1.48 1xz8B1 ARG 18 HG3 0.05 -0.03 0.01 -0.04 1.67 1.66 1xz8B1 ARG 18 HD2 0.04 -0.03 -0.01 -0.04 3.22 3.19 1xz8B1 ARG 18 HD3 0.04 0.01 0.02 -0.04 3.22 3.24 1xz8B1 ILE 19 H 0.03 0.70 0.03 -0.55 8.25 8.45 1xz8B1 ILE 19 HA 0.00 -0.02 0.34 -0.75 4.18 3.76 1xz8B1 ILE 19 HB -0.02 0.07 0.11 -0.04 1.89 2.01 1xz8B1 ILE 19 HG12 0.11 -0.11 -0.14 -0.04 1.49 1.31 1xz8B1 ILE 19 HG13 0.05 0.17 0.01 -0.04 1.21 1.40 1xz8B1 ILE 19 HG23 -0.13 -0.02 -0.21 -0.04 0.93 0.53 1xz8B1 ILE 19 HD13 0.05 -0.04 -0.28 -0.04 0.88 0.57 1xz8B1 ALA 20 H -0.06 0.61 -0.39 -0.55 8.40 8.01 1xz8B1 ALA 20 HA -0.15 -0.02 0.37 -0.75 4.34 3.79 1xz8B1 ALA 20 HB3 -0.16 0.04 0.09 -0.04 1.41 1.33 1xz8B1 HIS 21 H -0.02 0.59 -0.05 -0.55 8.41 8.37 1xz8B1 HIS 21 HA -0.02 -0.00 0.47 -0.75 4.63 4.32 1xz8B1 HIS 21 HB2 -0.01 0.14 0.21 -0.04 3.26 3.56 1xz8B1 HIS 21 HB3 -0.00 -0.06 0.02 -0.04 3.20 3.12 1xz8B1 HIS 21 HD2 -0.01 0.06 -0.07 -0.04 6.97 6.91 1xz8B1 HIS 21 HE1 -0.00 0.02 -0.02 -0.04 7.75 7.71 1xz8B1 GLU 22 H 0.04 0.70 -0.17 -0.55 8.60 8.62 1xz8B1 GLU 22 HA 0.11 -0.01 0.33 -0.75 4.29 3.96 1xz8B1 GLU 22 HB2 0.08 0.13 0.04 -0.04 2.09 2.30 1xz8B1 GLU 22 HB3 -0.02 0.03 0.04 -0.04 1.99 2.00 1xz8B1 GLU 22 HG2 0.42 0.02 -0.05 -0.04 2.34 2.68 1xz8B1 GLU 22 HG3 0.16 -0.02 -0.00 -0.04 2.34 2.43 1xz8B1 ILE 23 H -0.31 0.78 -0.08 -0.55 8.25 8.09 1xz8B1 ILE 23 HA -0.50 0.00 0.30 -0.75 4.18 3.22 1xz8B1 ILE 23 HB -0.26 0.11 0.11 -0.04 1.89 1.81 1xz8B1 ILE 23 HG12 -1.15 -0.06 -0.08 -0.04 1.49 0.17 1xz8B1 ILE 23 HG13 -0.98 0.12 0.01 -0.04 1.21 0.33 1xz8B1 ILE 23 HG23 -0.15 -0.01 -0.22 -0.04 0.93 0.51 1xz8B1 ILE 23 HD13 -0.26 -0.03 -0.13 -0.04 0.88 0.42 1xz8B1 ILE 24 H -0.08 0.46 -0.24 -0.55 8.25 7.83 1xz8B1 ILE 24 HA -0.02 -0.01 0.22 -0.75 4.18 3.61 1xz8B1 ILE 24 HB 0.01 0.15 0.18 -0.04 1.89 2.18 1xz8B1 ILE 24 HG12 -0.04 -0.12 0.00 -0.04 1.49 1.30 1xz8B1 ILE 24 HG13 -0.08 0.13 0.08 -0.04 1.21 1.29 1xz8B1 ILE 24 HG23 0.02 -0.04 -0.15 -0.04 0.93 0.72 1xz8B1 ILE 24 HD13 -0.09 -0.02 0.00 -0.04 0.88 0.73 1xz8B1 GLU 25 H 0.04 0.71 -0.04 -0.55 8.60 8.77 1xz8B1 GLU 25 HA 0.04 -0.02 0.38 -0.75 4.29 3.94 1xz8B1 GLU 25 HB2 0.05 -0.06 0.09 -0.04 2.09 2.13 1xz8B1 GLU 25 HB3 0.07 0.14 0.14 -0.04 1.99 2.30 1xz8B1 GLU 25 HG2 0.07 0.06 -0.39 -0.04 2.34 2.03 1xz8B1 GLU 25 HG3 0.04 -0.05 -0.00 -0.04 2.34 2.29 1xz8B1 ARG 26 H 0.10 0.56 -0.33 -0.55 8.46 8.24 1xz8B1 ARG 26 HA 0.09 0.03 0.49 -0.75 4.34 4.20 1xz8B1 ARG 26 HB2 0.32 0.15 0.08 -0.04 1.90 2.41 1xz8B1 ARG 26 HB3 0.31 0.02 -0.02 -0.04 1.80 2.07 1xz8B1 ARG 26 HG2 0.10 -0.02 0.02 -0.04 1.67 1.73 1xz8B1 ARG 26 HG3 0.08 -0.03 0.07 -0.04 1.67 1.75 1xz8B1 ARG 26 HD2 -0.11 -0.03 -0.06 -0.04 3.22 2.97 1xz8B1 ARG 26 HD3 -0.08 -0.04 -0.00 -0.04 3.22 3.05 1xz8B1 ASN 27 H 0.05 0.38 -0.31 -0.55 8.53 8.11 1xz8B1 ASN 27 HA 0.04 0.14 0.85 -0.75 4.76 5.04 1xz8B1 ASN 27 HB2 0.03 0.04 -0.00 -0.04 2.88 2.91 1xz8B1 ASN 27 HB3 0.03 0.10 0.12 -0.04 2.79 3.00 1xz8B1 ASN 27 HD21 0.11 -0.11 -0.15 -0.04 7.03 6.84 1xz8B1 ASN 27 HD22 0.05 0.07 -0.11 -0.04 7.74 7.71 1xz8B1 LYS 28 H 0.04 0.25 -0.30 -0.55 8.42 7.85 1xz8B1 LYS 28 HA 0.02 -0.02 0.31 -0.75 4.32 3.88 1xz8B1 LYS 28 HB2 0.02 0.15 -0.04 -0.04 1.87 1.95 1xz8B1 LYS 28 HB3 0.01 -0.10 0.18 -0.04 1.79 1.85 1xz8B1 LYS 28 HG2 0.02 0.01 0.01 -0.04 1.46 1.46 1xz8B1 LYS 28 HG3 0.03 0.02 -0.32 -0.04 1.46 1.15 1xz8B1 LYS 28 HD2 0.02 -0.02 -0.05 -0.04 1.69 1.59 1xz8B1 LYS 28 HD3 0.01 0.02 -0.09 -0.04 1.68 1.58 1xz8B1 LYS 28 HE2 0.01 0.00 0.02 -0.04 2.99 2.98 1xz8B1 LYS 28 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 1xz8B1 GLY 29 H 0.01 0.32 -0.31 -0.55 8.43 7.90 1xz8B1 GLY 29 HA2 0.00 -0.10 0.33 -0.51 4.01 3.74 1xz8B1 GLY 29 HA3 0.01 0.16 0.79 -0.51 4.01 4.46 1xz8B1 ILE 30 H -0.01 0.11 0.09 -0.55 8.25 7.89 1xz8B1 ILE 30 HA -0.01 0.18 0.42 -0.75 4.18 4.02 1xz8B1 ILE 30 HB -0.02 0.03 -0.04 -0.04 1.89 1.81 1xz8B1 ILE 30 HG12 -0.02 0.04 -0.16 -0.04 1.49 1.31 1xz8B1 ILE 30 HG13 -0.02 -0.05 0.06 -0.04 1.21 1.17 1xz8B1 ILE 30 HG23 -0.04 -0.01 -0.09 -0.04 0.93 0.76 1xz8B1 ILE 30 HD13 -0.01 -0.01 -0.17 -0.04 0.88 0.65 1xz8B1 ASP 31 H -0.00 0.00 -0.45 -0.55 8.40 7.40 1xz8B1 ASP 31 HA -0.01 -0.01 0.39 -0.75 4.63 4.25 1xz8B1 ASP 31 HB2 -0.01 -0.04 0.07 -0.04 2.71 2.69 1xz8B1 ASP 31 HB3 -0.00 0.11 0.02 -0.04 2.70 2.78 1xz8B1 GLY 32 H -0.02 0.11 0.21 -0.55 8.43 8.18 1xz8B1 GLY 32 HA2 -0.03 -0.03 0.37 -0.51 4.01 3.81 1xz8B1 GLY 32 HA3 -0.01 0.14 0.56 -0.51 4.01 4.19 1xz8B1 CYS 33 H -0.01 0.62 -0.33 -0.55 8.50 8.22 1xz8B1 CYS 33 HA 0.00 0.09 0.78 -0.75 4.58 4.70 1xz8B1 CYS 33 HB2 -0.01 0.08 0.10 -0.04 2.97 3.11 1xz8B1 CYS 33 HB3 -0.00 -0.07 0.02 -0.04 2.97 2.88 1xz8B1 VAL 34 H 0.02 0.56 0.36 -0.55 8.24 8.63 1xz8B1 VAL 34 HA 0.04 0.16 0.79 -0.75 4.13 4.36 1xz8B1 VAL 34 HB 0.02 -0.02 -0.15 -0.04 2.12 1.93 1xz8B1 VAL 34 HG13 0.28 -0.01 -0.30 -0.04 0.97 0.90 1xz8B1 VAL 34 HG23 -0.16 0.02 -0.25 -0.04 0.95 0.52 1xz8B1 LEU 35 H 0.15 0.68 0.24 -0.55 8.37 8.90 1xz8B1 LEU 35 HA 0.05 0.29 1.06 -0.75 4.35 5.00 1xz8B1 LEU 35 HB2 0.05 0.11 0.17 -0.04 1.64 1.93 1xz8B1 LEU 35 HB3 0.02 -0.11 0.04 -0.04 1.64 1.55 1xz8B1 LEU 35 HG 0.02 -0.03 -0.33 -0.04 1.64 1.26 1xz8B1 LEU 35 HD13 -0.01 0.02 -0.09 -0.04 0.93 0.81 1xz8B1 LEU 35 HD23 -0.01 0.02 -0.03 -0.04 0.89 0.83 1xz8B1 VAL 36 H 0.03 0.57 0.16 -0.55 8.24 8.45 1xz8B1 VAL 36 HA -0.09 0.28 0.89 -0.75 4.13 4.46 1xz8B1 VAL 36 HB 0.02 -0.07 -0.06 -0.04 2.12 1.98 1xz8B1 VAL 36 HG13 -0.06 -0.01 -0.30 -0.04 0.97 0.56 1xz8B1 VAL 36 HG23 0.11 -0.00 -0.40 -0.04 0.95 0.62 1xz8B1 GLY 37 H -0.08 0.42 0.21 -0.55 8.43 8.43 1xz8B1 GLY 37 HA2 -0.02 0.22 0.63 -0.51 4.01 4.34 1xz8B1 GLY 37 HA3 -0.05 -0.04 -0.03 -0.51 4.01 3.38 1xz8B1 ILE 38 H -0.01 0.55 0.37 -0.55 8.25 8.61 1xz8B1 ILE 38 HA -0.02 0.26 0.91 -0.75 4.18 4.57 1xz8B1 ILE 38 HB 0.01 -0.11 0.26 -0.04 1.89 2.01 1xz8B1 ILE 38 HG12 -0.01 0.07 -0.11 -0.04 1.49 1.40 1xz8B1 ILE 38 HG13 -0.00 0.12 -0.09 -0.04 1.21 1.20 1xz8B1 ILE 38 HG23 0.01 -0.03 -0.11 -0.04 0.93 0.76 1xz8B1 ILE 38 HD13 0.01 -0.02 -0.15 -0.04 0.88 0.68 1xz8B1 LYS 39 H -0.02 0.69 0.33 -0.55 8.42 8.86 1xz8B1 LYS 39 HA -0.02 0.07 0.41 -0.75 4.32 4.03 1xz8B1 LYS 39 HB2 0.01 0.10 0.42 -0.04 1.87 2.36 1xz8B1 LYS 39 HB3 0.01 -0.14 0.31 -0.04 1.79 1.93 1xz8B1 LYS 39 HG2 0.01 -0.05 -0.25 -0.04 1.46 1.13 1xz8B1 LYS 39 HG3 0.02 0.03 0.00 -0.04 1.46 1.47 1xz8B1 LYS 39 HD2 0.01 0.04 0.10 -0.04 1.69 1.80 1xz8B1 LYS 39 HD3 0.01 -0.09 0.13 -0.04 1.68 1.69 1xz8B1 LYS 39 HE2 0.03 -0.08 0.11 -0.04 2.99 3.01 1xz8B1 LYS 39 HE3 0.03 0.01 0.07 -0.04 2.99 3.06 1xz8B1 THR 40 H -0.00 0.17 0.19 -0.55 8.28 8.09 1xz8B1 THR 40 HA -0.13 0.17 0.39 -0.75 4.39 4.07 1xz8B1 THR 40 HB 0.06 -0.05 0.20 -0.04 4.32 4.49 1xz8B1 THR 40 HG23 0.18 0.03 -0.12 -0.04 1.22 1.27 1xz8B1 ARG 41 H 0.07 0.16 0.09 -0.55 8.46 8.22 1xz8B1 ARG 41 HA 0.31 0.09 0.46 -0.75 4.34 4.45 1xz8B1 ARG 41 HB2 0.06 -0.01 0.10 -0.04 1.90 2.01 1xz8B1 ARG 41 HB3 0.08 0.02 0.05 -0.04 1.80 1.91 1xz8B1 ARG 41 HG2 0.12 0.00 0.02 -0.04 1.67 1.77 1xz8B1 ARG 41 HG3 0.08 -0.04 0.11 -0.04 1.67 1.78 1xz8B1 ARG 41 HD2 0.03 -0.01 0.07 -0.04 3.22 3.27 1xz8B1 ARG 41 HD3 0.03 0.01 -0.01 -0.04 3.22 3.20 1xz8B1 GLY 42 H 0.02 0.16 -0.44 -0.55 8.43 7.61 1xz8B1 GLY 42 HA2 0.02 -0.02 0.29 -0.51 4.01 3.79 1xz8B1 GLY 42 HA3 0.00 0.24 0.32 -0.51 4.01 4.06 1xz8B1 ILE 43 H -0.08 0.38 -0.42 -0.55 8.25 7.57 1xz8B1 ILE 43 HA -0.09 0.05 0.49 -0.75 4.18 3.89 1xz8B1 ILE 43 HB -0.32 0.12 0.14 -0.04 1.89 1.79 1xz8B1 ILE 43 HG12 -0.12 0.03 0.06 -0.04 1.49 1.42 1xz8B1 ILE 43 HG13 -0.10 0.17 -0.12 -0.04 1.21 1.12 1xz8B1 ILE 43 HG23 -0.22 0.01 -0.14 -0.04 0.93 0.53 1xz8B1 ILE 43 HD13 -0.13 -0.05 -0.08 -0.04 0.88 0.57 1xz8B1 TYR 44 H -0.10 0.38 -0.10 -0.55 8.29 7.93 1xz8B1 TYR 44 HA -0.01 0.09 0.39 -0.75 4.56 4.28 1xz8B1 TYR 44 HB2 -0.00 0.02 0.10 -0.04 3.06 3.14 1xz8B1 TYR 44 HB3 -0.01 -0.05 -0.04 -0.04 2.98 2.85 1xz8B1 TYR 44 HD2 -0.01 -0.05 -0.08 -0.04 7.15 6.97 1xz8B1 TYR 44 HE2 -0.01 -0.00 -0.09 -0.04 6.85 6.71 1xz8B1 LEU 45 H 0.10 0.53 -0.25 -0.55 8.37 8.20 1xz8B1 LEU 45 HA 0.05 -0.01 0.33 -0.75 4.35 3.97 1xz8B1 LEU 45 HB2 0.04 0.11 -0.02 -0.04 1.64 1.73 1xz8B1 LEU 45 HB3 0.03 0.00 -0.09 -0.04 1.64 1.54 1xz8B1 LEU 45 HG 0.07 0.16 0.03 -0.04 1.64 1.86 1xz8B1 LEU 45 HD13 0.04 -0.04 -0.21 -0.04 0.93 0.68 1xz8B1 LEU 45 HD23 0.03 -0.02 -0.05 -0.04 0.89 0.82 1xz8B1 ALA 46 H 0.01 0.29 -0.54 -0.55 8.40 7.61 1xz8B1 ALA 46 HA -0.00 0.03 0.34 -0.75 4.34 3.95 1xz8B1 ALA 46 HB3 -0.02 0.06 0.08 -0.04 1.41 1.49 1xz8B1 ARG 47 H 0.02 0.49 -0.11 -0.55 8.46 8.31 1xz8B1 ARG 47 HA 0.01 0.05 0.37 -0.75 4.34 4.02 1xz8B1 ARG 47 HB2 0.07 0.05 0.16 -0.04 1.90 2.14 1xz8B1 ARG 47 HB3 0.04 -0.03 0.01 -0.04 1.80 1.78 1xz8B1 ARG 47 HG2 -0.00 0.01 0.01 -0.04 1.67 1.66 1xz8B1 ARG 47 HG3 -0.03 0.13 0.04 -0.04 1.67 1.77 1xz8B1 ARG 47 HD2 0.03 -0.07 -0.06 -0.04 3.22 3.08 1xz8B1 ARG 47 HD3 0.03 -0.00 -0.02 -0.04 3.22 3.18 1xz8B1 ARG 48 H 0.04 0.51 -0.22 -0.55 8.46 8.23 1xz8B1 ARG 48 HA 0.01 0.02 0.41 -0.75 4.34 4.02 1xz8B1 ARG 48 HB2 0.01 0.10 0.09 -0.04 1.90 2.07 1xz8B1 ARG 48 HB3 0.01 -0.04 0.01 -0.04 1.80 1.74 1xz8B1 ARG 48 HG2 0.03 -0.04 -0.01 -0.04 1.67 1.61 1xz8B1 ARG 48 HG3 0.06 0.33 -0.01 -0.04 1.67 2.01 1xz8B1 ARG 48 HD2 0.02 -0.02 -0.06 -0.04 3.22 3.12 1xz8B1 ARG 48 HD3 0.01 0.01 -0.04 -0.04 3.22 3.16 1xz8B1 LEU 49 H -0.00 0.48 -0.18 -0.55 8.37 8.12 1xz8B1 LEU 49 HA -0.04 -0.02 0.37 -0.75 4.35 3.90 1xz8B1 LEU 49 HB2 -0.02 0.18 0.16 -0.04 1.64 1.91 1xz8B1 LEU 49 HB3 -0.06 -0.01 -0.06 -0.04 1.64 1.47 1xz8B1 LEU 49 HG -0.02 -0.00 0.02 -0.04 1.64 1.59 1xz8B1 LEU 49 HD13 -0.04 -0.01 -0.12 -0.04 0.93 0.71 1xz8B1 LEU 49 HD23 -0.07 -0.02 -0.05 -0.04 0.89 0.71 1xz8B1 ALA 50 H -0.01 0.61 -0.11 -0.55 8.40 8.35 1xz8B1 ALA 50 HA -0.02 -0.00 0.37 -0.75 4.34 3.93 1xz8B1 ALA 50 HB3 0.01 0.04 0.08 -0.04 1.41 1.49 1xz8B1 GLU 51 H -0.01 0.56 -0.23 -0.55 8.60 8.38 1xz8B1 GLU 51 HA -0.01 0.02 0.41 -0.75 4.29 3.96 1xz8B1 GLU 51 HB2 0.00 -0.01 0.12 -0.04 2.09 2.16 1xz8B1 GLU 51 HB3 -0.00 0.15 0.24 -0.04 1.99 2.34 1xz8B1 GLU 51 HG2 -0.01 -0.01 -0.20 -0.04 2.34 2.08 1xz8B1 GLU 51 HG3 -0.00 -0.02 -0.00 -0.04 2.34 2.27 1xz8B1 ARG 52 H -0.03 0.60 -0.02 -0.55 8.46 8.46 1xz8B1 ARG 52 HA -0.04 -0.01 0.41 -0.75 4.34 3.94 1xz8B1 ARG 52 HB2 -0.07 0.09 0.17 -0.04 1.90 2.05 1xz8B1 ARG 52 HB3 -0.11 -0.03 -0.03 -0.04 1.80 1.59 1xz8B1 ARG 52 HG2 -0.03 -0.04 0.02 -0.04 1.67 1.58 1xz8B1 ARG 52 HG3 -0.03 0.08 0.02 -0.04 1.67 1.71 1xz8B1 ARG 52 HD2 -0.04 0.00 -0.25 -0.04 3.22 2.90 1xz8B1 ARG 52 HD3 -0.05 -0.01 -0.08 -0.04 3.22 3.04 1xz8B1 ILE 53 H -0.07 0.81 -0.01 -0.55 8.25 8.43 1xz8B1 ILE 53 HA -0.12 -0.04 0.34 -0.75 4.18 3.61 1xz8B1 ILE 53 HB -0.05 0.12 0.09 -0.04 1.89 2.01 1xz8B1 ILE 53 HG12 -0.11 -0.01 0.04 -0.04 1.49 1.38 1xz8B1 ILE 53 HG13 -0.09 0.19 0.09 -0.04 1.21 1.36 1xz8B1 ILE 53 HG23 -0.05 -0.01 -0.17 -0.04 0.93 0.66 1xz8B1 ILE 53 HD13 -0.07 -0.03 -0.14 -0.04 0.88 0.60 1xz8B1 GLU 54 H -0.03 0.49 -0.37 -0.55 8.60 8.14 1xz8B1 GLU 54 HA -0.02 0.26 0.33 -0.75 4.29 4.10 1xz8B1 GLU 54 HB2 -0.01 -0.03 0.17 -0.04 2.09 2.17 1xz8B1 GLU 54 HB3 -0.01 0.11 0.20 -0.04 1.99 2.25 1xz8B1 GLU 54 HG2 -0.01 -0.06 -0.22 -0.04 2.34 2.02 1xz8B1 GLU 54 HG3 -0.01 0.27 -0.19 -0.04 2.34 2.37 1xz8B1 GLN 55 H -0.03 0.61 0.07 -0.55 8.47 8.58 1xz8B1 GLN 55 HA -0.01 -0.03 0.38 -0.75 4.36 3.94 1xz8B1 GLN 55 HB2 -0.03 0.06 0.17 -0.04 2.15 2.32 1xz8B1 GLN 55 HB3 -0.01 -0.09 0.07 -0.04 2.02 1.95 1xz8B1 GLN 55 HG2 -0.01 -0.06 0.05 -0.04 2.40 2.33 1xz8B1 GLN 55 HG3 -0.02 0.48 0.06 -0.04 2.39 2.87 1xz8B1 GLN 55 HE21 -0.00 -0.07 -0.02 -0.04 6.97 6.83 1xz8B1 GLN 55 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.65 1xz8B1 ILE 56 H -0.05 0.62 -0.38 -0.55 8.25 7.89 1xz8B1 ILE 56 HA 0.00 -0.00 0.48 -0.75 4.18 3.91 1xz8B1 ILE 56 HB -0.11 0.03 0.21 -0.04 1.89 1.98 1xz8B1 ILE 56 HG12 -0.10 -0.06 -0.03 -0.04 1.49 1.25 1xz8B1 ILE 56 HG13 -0.13 0.12 -0.04 -0.04 1.21 1.11 1xz8B1 ILE 56 HG23 -0.00 -0.03 -0.12 -0.04 0.93 0.75 1xz8B1 ILE 56 HD13 -0.72 -0.04 -0.17 -0.04 0.88 -0.09 1xz8B1 GLU 57 H -0.03 0.61 0.23 -0.55 8.60 8.87 1xz8B1 GLU 57 HA 0.00 0.07 0.55 -0.75 4.29 4.16 1xz8B1 GLU 57 HB2 -0.02 0.09 0.08 -0.04 2.09 2.19 1xz8B1 GLU 57 HB3 -0.01 -0.10 0.12 -0.04 1.99 1.96 1xz8B1 GLU 57 HG2 -0.02 0.02 0.06 -0.04 2.34 2.36 1xz8B1 GLU 57 HG3 -0.01 -0.14 0.05 -0.04 2.34 2.20 1xz8B1 GLY 58 H -0.01 0.62 -0.15 -0.55 8.43 8.34 1xz8B1 GLY 58 HA2 -0.00 0.07 0.35 -0.51 4.01 3.92 1xz8B1 GLY 58 HA3 -0.00 0.04 0.68 -0.51 4.01 4.22 1xz8B1 ALA 59 H -0.01 0.08 -0.53 -0.55 8.40 7.39 1xz8B1 ALA 59 HA -0.01 0.07 0.43 -0.75 4.34 4.08 1xz8B1 ALA 59 HB3 -0.01 -0.02 0.02 -0.04 1.41 1.36 1xz8B1 SER 60 H -0.01 0.14 0.13 -0.55 8.46 8.18 1xz8B1 SER 60 HA -0.01 0.22 0.91 -0.75 4.49 4.86 1xz8B1 SER 60 HB2 0.00 0.01 -0.03 -0.04 3.95 3.89 1xz8B1 SER 60 HB3 -0.00 0.03 -0.08 -0.04 3.93 3.84 1xz8B1 VAL 61 H 0.00 0.19 0.09 -0.55 8.24 7.97 1xz8B1 VAL 61 HA -0.00 0.31 1.02 -0.75 4.13 4.70 1xz8B1 VAL 61 HB 0.00 -0.09 0.05 -0.04 2.12 2.03 1xz8B1 VAL 61 HG13 0.01 0.11 -0.20 -0.04 0.97 0.85 1xz8B1 VAL 61 HG23 -0.02 0.00 -0.23 -0.04 0.95 0.66 1xz8B1 PRO 62 HA 0.10 0.02 0.45 -0.51 4.44 4.50 1xz8B1 PRO 62 HB2 -0.04 0.00 0.07 -0.04 2.28 2.26 1xz8B1 PRO 62 HB3 0.06 0.04 0.09 -0.04 2.02 2.16 1xz8B1 PRO 62 HG2 -0.11 0.05 0.08 -0.04 2.03 2.00 1xz8B1 PRO 62 HG3 -0.02 0.01 0.04 -0.04 2.03 2.02 1xz8B1 PRO 62 HD2 -0.02 0.31 0.32 -0.04 3.68 4.24 1xz8B1 PRO 62 HD3 -0.02 0.22 0.22 -0.04 3.65 4.03 1xz8B1 VAL 63 H 0.20 0.20 0.17 -0.55 8.24 8.26 1xz8B1 VAL 63 HA 0.10 0.24 0.97 -0.75 4.13 4.68 1xz8B1 VAL 63 HB 0.02 -0.04 0.13 -0.04 2.12 2.18 1xz8B1 VAL 63 HG13 -0.05 -0.04 -0.17 -0.04 0.97 0.68 1xz8B1 VAL 63 HG23 0.03 0.04 -0.19 -0.04 0.95 0.79 1xz8B1 GLY 64 H -0.21 0.81 0.39 -0.55 8.43 8.87 1xz8B1 GLY 64 HA2 -0.76 0.17 0.94 -0.51 4.01 3.84 1xz8B1 GLY 64 HA3 -1.57 0.07 0.34 -0.51 4.01 2.34 1xz8B1 GLU 65 H -0.32 0.22 0.23 -0.55 8.60 8.19 1xz8B1 GLU 65 HA -0.15 0.15 0.94 -0.75 4.29 4.48 1xz8B1 GLU 65 HB2 -0.12 0.02 0.07 -0.04 2.09 2.01 1xz8B1 GLU 65 HB3 -0.11 -0.07 0.02 -0.04 1.99 1.79 1xz8B1 GLU 65 HG2 -0.15 -0.00 -0.15 -0.04 2.34 2.00 1xz8B1 GLU 65 HG3 -0.16 0.03 -0.19 -0.04 2.34 1.98 1xz8B1 LEU 66 H -0.08 0.33 0.24 -0.55 8.37 8.32 1xz8B1 LEU 66 HA -0.03 0.15 0.91 -0.75 4.35 4.64 1xz8B1 LEU 66 HB2 -0.06 0.11 -0.24 -0.04 1.64 1.41 1xz8B1 LEU 66 HB3 -0.04 0.04 0.03 -0.04 1.64 1.64 1xz8B1 LEU 66 HG 0.01 -0.09 -0.32 -0.04 1.64 1.20 1xz8B1 LEU 66 HD13 0.02 -0.00 0.06 -0.04 0.93 0.97 1xz8B1 LEU 66 HD23 -0.06 -0.00 -0.07 -0.04 0.89 0.72 1xz8B1 ASP 67 H 0.03 0.27 0.21 -0.55 8.40 8.36 1xz8B1 ASP 67 HA 0.01 0.07 1.00 -0.75 4.63 4.95 1xz8B1 ASP 67 HB2 -0.00 0.07 0.02 -0.04 2.71 2.76 1xz8B1 ASP 67 HB3 0.02 0.01 0.06 -0.04 2.70 2.75 1xz8B1 ILE 68 H 0.04 0.19 0.09 -0.55 8.25 8.02 1xz8B1 ILE 68 HA 0.17 0.16 1.01 -0.75 4.18 4.77 1xz8B1 ILE 68 HB 0.04 -0.00 0.17 -0.04 1.89 2.06 1xz8B1 ILE 68 HG12 0.04 -0.03 -0.37 -0.04 1.49 1.08 1xz8B1 ILE 68 HG13 0.02 0.06 -0.09 -0.04 1.21 1.16 1xz8B1 ILE 68 HG23 0.08 0.01 -0.07 -0.04 0.93 0.90 1xz8B1 ILE 68 HD13 0.07 0.08 -0.17 -0.04 0.88 0.81 1xz8B1 THR 69 H 0.04 -0.24 0.14 -0.55 8.28 7.67 1xz8B1 THR 69 HA 0.02 0.22 0.68 -0.75 4.39 4.55 1xz8B1 THR 69 HB -0.01 0.01 -0.05 -0.04 4.32 4.23 1xz8B1 THR 69 HG23 -0.01 0.04 0.03 -0.04 1.22 1.24 1xz8B1 LEU 70 H -0.03 -0.24 0.20 -0.55 8.37 7.76 1xz8B1 LEU 70 HA -0.12 0.23 0.64 -0.75 4.35 4.34 1xz8B1 LEU 70 HB2 -0.13 -0.03 0.07 -0.04 1.64 1.51 1xz8B1 LEU 70 HB3 -0.36 0.03 0.06 -0.04 1.64 1.33 1xz8B1 LEU 70 HG -0.20 0.02 0.03 -0.04 1.64 1.45 1xz8B1 LEU 70 HD13 -0.55 0.02 0.00 -0.04 0.93 0.36 1xz8B1 LEU 70 HD23 -0.13 0.01 0.07 -0.04 0.89 0.81 1xz8B1 TYR 71 H 0.05 -0.38 -0.02 -0.55 8.29 7.40 1xz8B1 TYR 71 HA -0.00 0.31 0.76 -0.75 4.56 4.87 1xz8B1 TYR 71 HB2 -0.00 -0.13 0.02 -0.04 3.06 2.91 1xz8B1 TYR 71 HB3 -0.00 0.04 -0.00 -0.04 2.98 2.98 1xz8B1 TYR 71 HD2 -0.00 0.03 0.05 -0.04 7.15 7.18 1xz8B1 TYR 71 HE2 -0.00 0.03 -0.01 -0.04 6.85 6.83 1xz8B1 ARG 72 H 0.08 -0.27 -0.44 -0.55 8.46 7.27 1xz8B1 ARG 72 HA 0.05 0.11 -0.02 -0.75 4.34 3.73 1xz8B1 ARG 72 HB2 0.03 0.13 -0.38 -0.04 1.90 1.63 1xz8B1 ARG 72 HB3 0.02 0.02 -0.01 -0.04 1.80 1.78 1xz8B1 ARG 72 HG2 0.01 0.11 -0.20 -0.04 1.67 1.56 1xz8B1 ARG 72 HG3 0.01 0.05 -0.07 -0.04 1.67 1.61 1xz8B1 ARG 72 HD2 0.01 -0.00 0.04 -0.04 3.22 3.23 1xz8B1 ARG 72 HD3 0.02 -0.01 0.11 -0.04 3.22 3.30 1xz8B1 VAL 91 HA 0.03 -0.02 0.15 -0.75 4.13 3.53 1xz8B1 VAL 91 HB 0.05 0.01 0.09 -0.04 2.12 2.23 1xz8B1 VAL 91 HG13 0.02 -0.01 0.03 -0.04 0.97 0.97 1xz8B1 VAL 91 HG23 0.03 -0.02 0.02 -0.04 0.95 0.94 1xz8B1 PRO 92 HA 0.07 -0.04 0.38 -0.51 4.44 4.34 1xz8B1 PRO 92 HB2 0.01 -0.01 0.01 -0.04 2.28 2.24 1xz8B1 PRO 92 HB3 0.02 0.01 0.03 -0.04 2.02 2.04 1xz8B1 PRO 92 HG2 0.01 -0.01 0.06 -0.04 2.03 2.06 1xz8B1 PRO 92 HG3 0.02 0.02 0.08 -0.04 2.03 2.12 1xz8B1 PRO 92 HD2 0.02 0.03 0.13 -0.04 3.68 3.82 1xz8B1 PRO 92 HD3 0.02 0.29 0.17 -0.04 3.65 4.09 1xz8B1 PHE 93 H 0.17 0.09 0.14 -0.55 8.34 8.19 1xz8B1 PHE 93 HA -0.00 0.26 0.94 -0.75 4.62 5.06 1xz8B1 PHE 93 HB2 -0.00 0.02 0.07 -0.04 3.15 3.20 1xz8B1 PHE 93 HB3 -0.00 -0.06 0.09 -0.04 3.06 3.06 1xz8B1 PHE 93 HD2 -0.00 0.01 -0.12 -0.04 7.28 7.13 1xz8B1 PHE 93 HE2 -0.01 -0.08 -0.23 -0.04 7.38 7.03 1xz8B1 PHE 93 HZ -0.01 0.03 -0.28 -0.04 7.32 7.02 1xz8B1 PRO 94 HA -0.17 -0.05 0.31 -0.51 4.44 4.02 1xz8B1 PRO 94 HB2 -0.43 0.03 -0.04 -0.04 2.28 1.79 1xz8B1 PRO 94 HB3 -0.21 0.03 -0.00 -0.04 2.02 1.80 1xz8B1 PRO 94 HG2 -0.32 0.03 0.05 -0.04 2.03 1.75 1xz8B1 PRO 94 HG3 -0.21 0.05 0.05 -0.04 2.03 1.88 1xz8B1 PRO 94 HD2 -1.56 0.05 0.12 -0.04 3.68 2.25 1xz8B1 PRO 94 HD3 -0.35 0.31 0.29 -0.04 3.65 3.87 1xz8B1 VAL 95 H -0.07 -0.01 0.13 -0.55 8.24 7.73 1xz8B1 VAL 95 HA -0.02 0.15 0.63 -0.75 4.13 4.15 1xz8B1 VAL 95 HB 0.02 -0.03 -0.08 -0.04 2.12 1.99 1xz8B1 VAL 95 HG13 0.02 -0.01 -0.39 -0.04 0.97 0.55 1xz8B1 VAL 95 HG23 0.12 0.05 -0.27 -0.04 0.95 0.81 1xz8B1 THR 96 H -0.02 0.07 0.10 -0.55 8.28 7.87 1xz8B1 THR 96 HA -0.01 0.16 0.02 -0.75 4.39 3.81 1xz8B1 THR 96 HB -0.02 -0.01 0.16 -0.04 4.32 4.41 1xz8B1 THR 96 HG23 -0.01 0.05 -0.05 -0.04 1.22 1.17 1xz8B1 GLU 97 H -0.01 0.66 0.54 -0.55 8.60 9.25 1xz8B1 GLU 97 HA -0.01 0.01 0.40 -0.75 4.29 3.94 1xz8B1 GLU 97 HB2 -0.02 0.23 -0.01 -0.04 2.09 2.26 1xz8B1 GLU 97 HB3 -0.01 -0.02 0.22 -0.04 1.99 2.13 1xz8B1 GLU 97 HG2 -0.01 0.02 0.06 -0.04 2.34 2.37 1xz8B1 GLU 97 HG3 -0.01 -0.03 -0.12 -0.04 2.34 2.14 1xz8B1 ARG 98 H -0.02 0.25 -0.56 -0.55 8.46 7.58 1xz8B1 ARG 98 HA -0.02 0.25 0.74 -0.75 4.34 4.56 1xz8B1 ARG 98 HB2 -0.03 0.05 -0.25 -0.04 1.90 1.63 1xz8B1 ARG 98 HB3 -0.04 0.08 -0.15 -0.04 1.80 1.66 1xz8B1 ARG 98 HG2 -0.06 -0.02 -0.40 -0.04 1.67 1.14 1xz8B1 ARG 98 HG3 -0.12 -0.05 -0.37 -0.04 1.67 1.09 1xz8B1 ARG 98 HD2 -0.05 0.22 -0.08 -0.04 3.22 3.27 1xz8B1 ARG 98 HD3 -0.04 0.04 -0.15 -0.04 3.22 3.03 1xz8B1 ASN 99 H -0.00 0.81 0.24 -0.55 8.53 9.03 1xz8B1 ASN 99 HA 0.02 0.10 0.77 -0.75 4.76 4.89 1xz8B1 ASN 99 HB2 0.02 0.06 -0.06 -0.04 2.88 2.86 1xz8B1 ASN 99 HB3 0.02 -0.05 0.09 -0.04 2.79 2.80 1xz8B1 ASN 99 HD21 0.08 -0.06 -0.30 -0.04 7.03 6.71 1xz8B1 ASN 99 HD22 0.05 -0.05 -0.71 -0.04 7.74 6.98 1xz8B1 VAL 100 H 0.03 0.64 0.24 -0.55 8.24 8.60 1xz8B1 VAL 100 HA 0.05 0.14 0.67 -0.75 4.13 4.24 1xz8B1 VAL 100 HB 0.03 -0.03 0.20 -0.04 2.12 2.28 1xz8B1 VAL 100 HG13 0.06 -0.03 -0.24 -0.04 0.97 0.72 1xz8B1 VAL 100 HG23 0.04 0.03 -0.09 -0.04 0.95 0.89 1xz8B1 ILE 101 H 0.06 0.71 0.31 -0.55 8.25 8.78 1xz8B1 ILE 101 HA 0.08 0.15 1.00 -0.75 4.18 4.66 1xz8B1 ILE 101 HB 0.03 0.00 0.26 -0.04 1.89 2.14 1xz8B1 ILE 101 HG12 0.09 -0.05 -0.20 -0.04 1.49 1.29 1xz8B1 ILE 101 HG13 0.04 0.17 -0.05 -0.04 1.21 1.33 1xz8B1 ILE 101 HG23 0.06 -0.02 -0.20 -0.04 0.93 0.73 1xz8B1 ILE 101 HD13 -0.02 -0.01 -0.10 -0.04 0.88 0.70 1xz8B1 LEU 102 H 0.05 0.62 0.31 -0.55 8.37 8.81 1xz8B1 LEU 102 HA 0.02 0.19 0.57 -0.75 4.35 4.38 1xz8B1 LEU 102 HB2 0.04 -0.10 0.12 -0.04 1.64 1.65 1xz8B1 LEU 102 HB3 0.02 -0.08 -0.02 -0.04 1.64 1.52 1xz8B1 LEU 102 HG 0.02 0.09 -0.06 -0.04 1.64 1.66 1xz8B1 LEU 102 HD13 0.00 -0.04 -0.13 -0.04 0.93 0.72 1xz8B1 LEU 102 HD23 0.00 0.01 -0.12 -0.04 0.89 0.74 1xz8B1 VAL 103 H 0.01 0.65 0.35 -0.55 8.24 8.70 1xz8B1 VAL 103 HA 0.04 0.35 1.09 -0.75 4.13 4.85 1xz8B1 VAL 103 HB 0.00 -0.05 0.04 -0.04 2.12 2.07 1xz8B1 VAL 103 HG13 0.02 -0.03 -0.21 -0.04 0.97 0.71 1xz8B1 VAL 103 HG23 0.01 0.04 -0.22 -0.04 0.95 0.74 1xz8B1 ASP 104 H 0.04 0.77 0.40 -0.55 8.40 9.06 1xz8B1 ASP 104 HA 0.02 0.06 0.89 -0.75 4.63 4.84 1xz8B1 ASP 104 HB2 0.03 0.06 -0.19 -0.04 2.71 2.56 1xz8B1 ASP 104 HB3 0.04 0.01 -0.10 -0.04 2.70 2.61 1xz8B1 ASP 105 H 0.03 0.13 0.17 -0.55 8.40 8.18 1xz8B1 ASP 105 HA 0.03 0.08 0.72 -0.75 4.63 4.72 1xz8B1 ASP 105 HB2 0.03 0.03 0.03 -0.04 2.71 2.76 1xz8B1 ASP 105 HB3 0.04 0.02 -0.04 -0.04 2.70 2.67 1xz8B1 VAL 106 H 0.04 0.12 0.08 -0.55 8.24 7.92 1xz8B1 VAL 106 HA 0.03 0.35 1.05 -0.75 4.13 4.81 1xz8B1 VAL 106 HB 0.03 -0.05 0.04 -0.04 2.12 2.10 1xz8B1 VAL 106 HG13 -0.01 0.00 -0.27 -0.04 0.97 0.66 1xz8B1 VAL 106 HG23 0.00 -0.00 -0.23 -0.04 0.95 0.68 1xz8B1 LEU 107 H 0.06 0.67 0.31 -0.55 8.37 8.86 1xz8B1 LEU 107 HA 0.09 0.03 0.82 -0.75 4.35 4.52 1xz8B1 LEU 107 HB2 0.05 0.02 -0.02 -0.04 1.64 1.64 1xz8B1 LEU 107 HB3 0.06 -0.02 0.23 -0.04 1.64 1.87 1xz8B1 LEU 107 HG 0.08 0.12 -0.30 -0.04 1.64 1.51 1xz8B1 LEU 107 HD13 0.05 -0.04 -0.07 -0.04 0.93 0.83 1xz8B1 LEU 107 HD23 0.03 0.04 -0.14 -0.04 0.89 0.78 1xz8B1 PHE 108 H 0.20 -0.05 0.02 -0.55 8.34 7.95 1xz8B1 PHE 108 HA 0.05 0.34 0.86 -0.75 4.62 5.12 1xz8B1 PHE 108 HB2 0.03 0.00 -0.09 -0.04 3.15 3.05 1xz8B1 PHE 108 HB3 0.02 -0.26 0.22 -0.04 3.06 3.01 1xz8B1 PHE 108 HD2 0.05 0.12 -0.01 -0.04 7.28 7.41 1xz8B1 PHE 108 HE2 -0.01 0.02 -0.03 -0.04 7.38 7.32 1xz8B1 PHE 108 HZ -0.12 0.08 0.02 -0.04 7.32 7.27 1xz8B1 THR 109 H -0.13 0.08 0.17 -0.55 8.28 7.85 1xz8B1 THR 109 HA -0.18 0.55 0.64 -0.75 4.39 4.65 1xz8B1 THR 109 HB -0.20 0.06 0.18 -0.04 4.32 4.33 1xz8B1 THR 109 HG23 -0.77 0.06 0.09 -0.04 1.22 0.56 1xz8B1 GLY 110 H 0.03 -0.05 -0.15 -0.55 8.43 7.71 1xz8B1 GLY 110 HA2 0.02 -0.01 0.25 -0.51 4.01 3.76 1xz8B1 GLY 110 HA3 0.00 0.27 0.54 -0.51 4.01 4.32 1xz8B1 ARG 111 H -0.03 0.10 -0.45 -0.55 8.46 7.52 1xz8B1 ARG 111 HA -0.01 0.16 0.31 -0.75 4.34 4.04 1xz8B1 ARG 111 HB2 -0.03 -0.07 0.05 -0.04 1.90 1.81 1xz8B1 ARG 111 HB3 -0.01 0.12 -0.01 -0.04 1.80 1.85 1xz8B1 ARG 111 HG2 -0.03 0.08 -0.02 -0.04 1.67 1.67 1xz8B1 ARG 111 HG3 -0.05 -0.02 -0.07 -0.04 1.67 1.48 1xz8B1 ARG 111 HD2 -0.07 -0.05 0.02 -0.04 3.22 3.08 1xz8B1 ARG 111 HD3 -0.03 0.06 0.00 -0.04 3.22 3.21 1xz8B1 THR 112 H 0.01 -0.03 -0.26 -0.55 8.28 7.46 1xz8B1 THR 112 HA 0.02 0.16 0.41 -0.75 4.39 4.23 1xz8B1 THR 112 HB 0.03 -0.06 0.04 -0.04 4.32 4.29 1xz8B1 THR 112 HG23 0.03 0.02 -0.08 -0.04 1.22 1.14 1xz8B1 VAL 113 H 0.01 0.05 -0.24 -0.55 8.24 7.51 1xz8B1 VAL 113 HA -0.00 0.06 0.34 -0.75 4.13 3.78 1xz8B1 VAL 113 HB 0.01 0.15 0.05 -0.04 2.12 2.29 1xz8B1 VAL 113 HG13 0.00 0.03 -0.20 -0.04 0.97 0.76 1xz8B1 VAL 113 HG23 0.02 -0.03 -0.07 -0.04 0.95 0.83 1xz8B1 ARG 114 H -0.01 0.37 -0.30 -0.55 8.46 7.96 1xz8B1 ARG 114 HA -0.02 0.06 0.31 -0.75 4.34 3.94 1xz8B1 ARG 114 HB2 -0.01 0.00 0.03 -0.04 1.90 1.88 1xz8B1 ARG 114 HB3 -0.01 0.13 0.07 -0.04 1.80 1.95 1xz8B1 ARG 114 HG2 -0.02 -0.01 -0.13 -0.04 1.67 1.48 1xz8B1 ARG 114 HG3 -0.01 0.01 -0.01 -0.04 1.67 1.61 1xz8B1 ARG 114 HD2 -0.01 0.02 -0.04 -0.04 3.22 3.16 1xz8B1 ARG 114 HD3 -0.01 -0.03 -0.04 -0.04 3.22 3.10 1xz8B1 ALA 115 H -0.01 0.35 -0.23 -0.55 8.40 7.96 1xz8B1 ALA 115 HA -0.06 0.08 0.40 -0.75 4.34 4.01 1xz8B1 ALA 115 HB3 0.02 0.02 0.02 -0.04 1.41 1.42 1xz8B1 ALA 116 H -0.05 0.47 -0.23 -0.55 8.40 8.05 1xz8B1 ALA 116 HA -0.14 -0.03 0.29 -0.75 4.34 3.72 1xz8B1 ALA 116 HB3 -0.03 0.01 0.02 -0.04 1.41 1.37 1xz8B1 MET 117 H -0.05 0.54 -0.25 -0.55 8.47 8.17 1xz8B1 MET 117 HA -0.04 0.01 0.39 -0.75 4.52 4.13 1xz8B1 MET 117 HB2 -0.04 0.09 0.13 -0.04 2.15 2.30 1xz8B1 MET 117 HB3 -0.03 -0.00 -0.04 -0.04 2.03 1.92 1xz8B1 MET 117 HG2 -0.01 -0.06 -0.05 -0.04 2.63 2.46 1xz8B1 MET 117 HG3 -0.02 0.11 -0.07 -0.04 2.56 2.54 1xz8B1 MET 117 HE3 -0.01 -0.01 -0.05 -0.04 2.10 1.99 1xz8B1 ASP 118 H -0.08 0.52 -0.06 -0.55 8.40 8.24 1xz8B1 ASP 118 HA -0.06 0.00 0.28 -0.75 4.63 4.09 1xz8B1 ASP 118 HB2 -0.16 0.13 0.18 -0.04 2.71 2.82 1xz8B1 ASP 118 HB3 -0.07 -0.03 0.00 -0.04 2.70 2.56 1xz8B1 ALA 119 H -0.31 0.53 -0.35 -0.55 8.40 7.72 1xz8B1 ALA 119 HA -0.37 -0.02 0.34 -0.75 4.34 3.53 1xz8B1 ALA 119 HB3 -0.38 0.02 0.10 -0.04 1.41 1.11 1xz8B1 VAL 120 H -0.09 0.51 0.07 -0.55 8.24 8.18 1xz8B1 VAL 120 HA -0.00 -0.06 0.31 -0.75 4.13 3.62 1xz8B1 VAL 120 HB -0.02 0.07 0.18 -0.04 2.12 2.30 1xz8B1 VAL 120 HG13 0.02 -0.00 -0.18 -0.04 0.97 0.77 1xz8B1 VAL 120 HG23 -0.00 0.02 0.01 -0.04 0.95 0.94 1xz8B1 MET 121 H -0.03 0.67 -0.14 -0.55 8.47 8.42 1xz8B1 MET 121 HA -0.00 0.27 0.60 -0.75 4.52 4.64 1xz8B1 MET 121 HB2 -0.02 0.02 0.01 -0.04 2.15 2.12 1xz8B1 MET 121 HB3 -0.01 -0.04 0.09 -0.04 2.03 2.03 1xz8B1 MET 121 HG2 -0.00 0.05 0.08 -0.04 2.63 2.72 1xz8B1 MET 121 HG3 -0.01 -0.07 -0.02 -0.04 2.56 2.41 1xz8B1 MET 121 HE3 -0.01 -0.01 -0.06 -0.04 2.10 1.98 1xz8B1 ASP 122 H -0.02 0.75 -0.21 -0.55 8.40 8.37 1xz8B1 ASP 122 HA 0.01 0.02 0.66 -0.75 4.63 4.56 1xz8B1 ASP 122 HB2 -0.00 0.10 0.15 -0.04 2.71 2.91 1xz8B1 ASP 122 HB3 0.01 0.04 0.16 -0.04 2.70 2.87 1xz8B1 LEU 123 H 0.01 0.36 -0.03 -0.55 8.37 8.17 1xz8B1 LEU 123 HA 0.03 0.03 0.58 -0.75 4.35 4.24 1xz8B1 LEU 123 HB2 0.03 0.01 0.07 -0.04 1.64 1.71 1xz8B1 LEU 123 HB3 0.04 0.02 0.00 -0.04 1.64 1.66 1xz8B1 LEU 123 HG 0.05 -0.05 0.00 -0.04 1.64 1.60 1xz8B1 LEU 123 HD13 0.08 -0.01 -0.05 -0.04 0.93 0.91 1xz8B1 LEU 123 HD23 0.04 -0.01 0.03 -0.04 0.89 0.91 1xz8B1 GLY 124 H 0.01 0.53 0.07 -0.55 8.43 8.50 1xz8B1 GLY 124 HA2 0.01 0.13 0.51 -0.51 4.01 4.15 1xz8B1 GLY 124 HA3 0.01 -0.13 0.23 -0.51 4.01 3.61 1xz8B1 ARG 125 H 0.00 0.07 0.06 -0.55 8.46 8.04 1xz8B1 ARG 125 HA 0.00 0.31 0.93 -0.75 4.34 4.82 1xz8B1 ARG 125 HB2 -0.00 -0.08 0.18 -0.04 1.90 1.96 1xz8B1 ARG 125 HB3 -0.00 0.04 0.07 -0.04 1.80 1.87 1xz8B1 ARG 125 HG2 0.00 0.07 0.01 -0.04 1.67 1.71 1xz8B1 ARG 125 HG3 0.00 0.02 -0.18 -0.04 1.67 1.48 1xz8B1 ARG 125 HD2 -0.00 -0.01 0.00 -0.04 3.22 3.17 1xz8B1 ARG 125 HD3 0.00 0.00 -0.02 -0.04 3.22 3.17 1xz8B1 PRO 126 HA -0.00 -0.04 0.88 -0.51 4.44 4.76 1xz8B1 PRO 126 HB2 0.01 0.04 -0.01 -0.04 2.28 2.28 1xz8B1 PRO 126 HB3 0.01 0.15 0.03 -0.04 2.02 2.17 1xz8B1 PRO 126 HG2 0.00 -0.01 -0.06 -0.04 2.03 1.92 1xz8B1 PRO 126 HG3 0.01 -0.01 -0.12 -0.04 2.03 1.87 1xz8B1 PRO 126 HD2 0.00 0.19 0.14 -0.04 3.68 3.97 1xz8B1 PRO 126 HD3 0.01 0.13 -0.41 -0.04 3.65 3.34 1xz8B1 ALA 127 H -0.00 0.35 0.16 -0.55 8.40 8.37 1xz8B1 ALA 127 HA 0.00 0.02 0.44 -0.75 4.34 4.05 1xz8B1 ALA 127 HB3 0.00 0.02 -0.07 -0.04 1.41 1.32 1xz8B1 ARG 128 H 0.01 0.35 0.02 -0.55 8.46 8.28 1xz8B1 ARG 128 HA 0.01 0.08 0.37 -0.75 4.34 4.05 1xz8B1 ARG 128 HB2 0.01 -0.02 0.06 -0.04 1.90 1.91 1xz8B1 ARG 128 HB3 0.01 0.16 -0.27 -0.04 1.80 1.66 1xz8B1 ARG 128 HG2 0.02 -0.06 -0.11 -0.04 1.67 1.49 1xz8B1 ARG 128 HG3 0.03 -0.04 -0.40 -0.04 1.67 1.23 1xz8B1 ARG 128 HD2 0.04 0.01 -0.14 -0.04 3.22 3.09 1xz8B1 ARG 128 HD3 0.02 -0.00 -0.11 -0.04 3.22 3.09 1xz8B1 ILE 129 H 0.01 0.21 0.13 -0.55 8.25 8.05 1xz8B1 ILE 129 HA 0.03 0.33 1.19 -0.75 4.18 4.97 1xz8B1 ILE 129 HB 0.01 -0.05 0.09 -0.04 1.89 1.90 1xz8B1 ILE 129 HG12 0.02 0.06 -0.07 -0.04 1.49 1.45 1xz8B1 ILE 129 HG13 0.01 -0.04 -0.30 -0.04 1.21 0.84 1xz8B1 ILE 129 HG23 0.02 -0.02 -0.14 -0.04 0.93 0.75 1xz8B1 ILE 129 HD13 -0.00 -0.01 -0.05 -0.04 0.88 0.78 1xz8B1 GLN 130 H 0.06 1.05 0.43 -0.55 8.47 9.46 1xz8B1 GLN 130 HA 0.04 0.16 0.99 -0.75 4.36 4.79 1xz8B1 GLN 130 HB2 0.17 0.01 -0.04 -0.04 2.15 2.25 1xz8B1 GLN 130 HB3 0.19 -0.05 0.01 -0.04 2.02 2.13 1xz8B1 GLN 130 HG2 0.04 0.05 -0.19 -0.04 2.40 2.27 1xz8B1 GLN 130 HG3 0.07 -0.05 -0.46 -0.04 2.39 1.91 1xz8B1 GLN 130 HE21 0.33 0.07 -0.13 -0.04 6.97 7.20 1xz8B1 GLN 130 HE22 0.16 -0.07 -0.09 -0.04 7.69 7.65 1xz8B1 LEU 131 H 0.04 0.16 0.24 -0.55 8.37 8.27 1xz8B1 LEU 131 HA 0.07 0.32 1.12 -0.75 4.35 5.11 1xz8B1 LEU 131 HB2 0.03 0.04 -0.09 -0.04 1.64 1.58 1xz8B1 LEU 131 HB3 0.02 0.02 0.09 -0.04 1.64 1.74 1xz8B1 LEU 131 HG 0.06 -0.01 -0.51 -0.04 1.64 1.13 1xz8B1 LEU 131 HD13 0.04 0.02 -0.16 -0.04 0.93 0.79 1xz8B1 LEU 131 HD23 0.03 -0.03 -0.25 -0.04 0.89 0.60 1xz8B1 ALA 132 H 0.09 0.68 0.26 -0.55 8.40 8.88 1xz8B1 ALA 132 HA 0.20 0.28 1.00 -0.75 4.34 5.06 1xz8B1 ALA 132 HB3 0.14 0.02 -0.03 -0.04 1.41 1.50 1xz8B1 VAL 133 H 0.09 0.57 0.28 -0.55 8.24 8.63 1xz8B1 VAL 133 HA 0.05 0.50 1.02 -0.75 4.13 4.95 1xz8B1 VAL 133 HB 0.05 -0.04 -0.22 -0.04 2.12 1.87 1xz8B1 VAL 133 HG13 0.05 -0.04 -0.38 -0.04 0.97 0.55 1xz8B1 VAL 133 HG23 0.05 -0.02 -0.28 -0.04 0.95 0.66 1xz8B1 LEU 134 H 0.04 0.29 0.30 -0.55 8.37 8.45 1xz8B1 LEU 134 HA 0.04 0.06 0.60 -0.75 4.35 4.29 1xz8B1 LEU 134 HB2 0.03 -0.03 0.15 -0.04 1.64 1.75 1xz8B1 LEU 134 HB3 0.03 0.21 0.30 -0.04 1.64 2.14 1xz8B1 LEU 134 HG 0.02 0.02 -0.17 -0.04 1.64 1.47 1xz8B1 LEU 134 HD13 0.02 -0.01 0.03 -0.04 0.93 0.93 1xz8B1 LEU 134 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.80 1xz8B1 VAL 135 H 0.03 0.46 0.23 -0.55 8.24 8.41 1xz8B1 VAL 135 HA 0.03 0.36 0.94 -0.75 4.13 4.70 1xz8B1 VAL 135 HB 0.01 0.15 0.04 -0.04 2.12 2.27 1xz8B1 VAL 135 HG13 0.01 0.03 -0.23 -0.04 0.97 0.74 1xz8B1 VAL 135 HG23 0.01 -0.03 -0.20 -0.04 0.95 0.68 1xz8B1 ASP 136 H 0.02 0.54 0.20 -0.55 8.40 8.61 1xz8B1 ASP 136 HA 0.05 0.13 0.92 -0.75 4.63 4.98 1xz8B1 ASP 136 HB2 0.04 -0.01 -0.09 -0.04 2.71 2.61 1xz8B1 ASP 136 HB3 0.03 0.02 0.07 -0.04 2.70 2.78 1xz8B1 ARG 137 H 0.06 0.46 0.18 -0.55 8.46 8.61 1xz8B1 ARG 137 HA 0.03 0.29 0.75 -0.75 4.34 4.65 1xz8B1 ARG 137 HB2 -0.01 0.04 0.11 -0.04 1.90 2.00 1xz8B1 ARG 137 HB3 -0.05 -0.11 0.02 -0.04 1.80 1.62 1xz8B1 ARG 137 HG2 -0.05 -0.01 0.02 -0.04 1.67 1.60 1xz8B1 ARG 137 HG3 0.06 0.22 -0.19 -0.04 1.67 1.72 1xz8B1 ARG 137 HD2 -0.34 -0.10 -0.04 -0.04 3.22 2.70 1xz8B1 ARG 137 HD3 -1.11 -0.09 -0.04 -0.04 3.22 1.94 1xz8B1 GLY 138 H 0.09 -0.02 -0.30 -0.55 8.43 7.65 1xz8B1 GLY 138 HA2 0.03 -0.01 0.25 -0.51 4.01 3.77 1xz8B1 GLY 138 HA3 -0.06 0.07 0.41 -0.51 4.01 3.93 1xz8B1 HIS 139 H -0.17 0.09 0.16 -0.55 8.41 7.94 1xz8B1 HIS 139 HA 0.05 0.03 0.32 -0.75 4.63 4.28 1xz8B1 HIS 139 HB2 0.45 0.23 0.07 -0.04 3.26 3.98 1xz8B1 HIS 139 HB3 0.08 -0.05 0.13 -0.04 3.20 3.32 1xz8B1 HIS 139 HD2 0.17 0.22 -0.29 -0.04 6.97 7.03 1xz8B1 HIS 139 HE1 0.06 -0.09 0.05 -0.04 7.75 7.73 1xz8B1 ARG 140 H 0.02 -0.05 -0.01 -0.55 8.46 7.87 1xz8B1 ARG 140 HA 0.00 0.09 0.47 -0.75 4.34 4.15 1xz8B1 ARG 140 HB2 0.01 -0.08 0.10 -0.04 1.90 1.89 1xz8B1 ARG 140 HB3 -0.00 0.01 0.04 -0.04 1.80 1.81 1xz8B1 ARG 140 HG2 0.00 0.13 0.19 -0.04 1.67 1.96 1xz8B1 ARG 140 HG3 -0.00 -0.24 0.21 -0.04 1.67 1.60 1xz8B1 ARG 140 HD2 0.01 -0.14 -0.09 -0.04 3.22 2.96 1xz8B1 ARG 140 HD3 0.03 0.06 -0.21 -0.04 3.22 3.06 1xz8B1 GLU 141 H -0.04 0.57 0.43 -0.55 8.60 9.00 1xz8B1 GLU 141 HA -0.03 0.18 0.84 -0.75 4.29 4.53 1xz8B1 GLU 141 HB2 -0.07 -0.06 0.13 -0.04 2.09 2.04 1xz8B1 GLU 141 HB3 -0.05 -0.01 0.19 -0.04 1.99 2.08 1xz8B1 GLU 141 HG2 -0.07 0.10 -0.16 -0.04 2.34 2.17 1xz8B1 GLU 141 HG3 -0.15 0.04 -0.01 -0.04 2.34 2.18 1xz8B1 LEU 142 H -0.02 0.14 0.19 -0.55 8.37 8.14 1xz8B1 LEU 142 HA -0.01 0.24 0.72 -0.75 4.35 4.54 1xz8B1 LEU 142 HB2 -0.01 -0.11 -0.03 -0.04 1.64 1.45 1xz8B1 LEU 142 HB3 -0.01 0.08 -0.02 -0.04 1.64 1.65 1xz8B1 LEU 142 HG -0.03 -0.09 -0.41 -0.04 1.64 1.07 1xz8B1 LEU 142 HD13 -0.01 -0.01 -0.25 -0.04 0.93 0.61 1xz8B1 LEU 142 HD23 -0.02 0.10 0.04 -0.04 0.89 0.97 1xz8B1 PRO 143 HA -0.01 0.12 0.48 -0.51 4.44 4.52 1xz8B1 PRO 143 HB2 -0.01 0.04 0.19 -0.04 2.28 2.46 1xz8B1 PRO 143 HB3 -0.01 0.03 0.08 -0.04 2.02 2.08 1xz8B1 PRO 143 HG2 -0.01 0.03 0.05 -0.04 2.03 2.06 1xz8B1 PRO 143 HG3 -0.01 0.06 0.06 -0.04 2.03 2.10 1xz8B1 PRO 143 HD2 -0.01 0.09 0.16 -0.04 3.68 3.87 1xz8B1 PRO 143 HD3 -0.01 0.15 0.07 -0.04 3.65 3.83 1xz8B1 ILE 144 H -0.01 0.63 -0.15 -0.55 8.25 8.17 1xz8B1 ILE 144 HA -0.01 0.24 0.90 -0.75 4.18 4.56 1xz8B1 ILE 144 HB 0.00 -0.08 -0.04 -0.04 1.89 1.73 1xz8B1 ILE 144 HG12 -0.01 0.15 -0.23 -0.04 1.49 1.36 1xz8B1 ILE 144 HG13 -0.01 -0.11 -0.52 -0.04 1.21 0.54 1xz8B1 ILE 144 HG23 0.00 -0.02 -0.21 -0.04 0.93 0.67 1xz8B1 ILE 144 HD13 -0.01 -0.01 -0.13 -0.04 0.88 0.69 1xz8B1 ARG 145 H -0.01 0.32 0.12 -0.55 8.46 8.34 1xz8B1 ARG 145 HA -0.00 0.05 0.71 -0.75 4.34 4.34 1xz8B1 ARG 145 HB2 -0.02 0.04 0.01 -0.04 1.90 1.88 1xz8B1 ARG 145 HB3 -0.01 0.03 -0.26 -0.04 1.80 1.51 1xz8B1 ARG 145 HG2 -0.02 0.01 -0.12 -0.04 1.67 1.49 1xz8B1 ARG 145 HG3 -0.02 -0.07 0.00 -0.04 1.67 1.54 1xz8B1 ARG 145 HD2 -0.05 0.27 -0.30 -0.04 3.22 3.11 1xz8B1 ARG 145 HD3 -0.05 -0.03 -0.11 -0.04 3.22 3.00 1xz8B1 ALA 146 H -0.00 0.07 0.03 -0.55 8.40 7.95 1xz8B1 ALA 146 HA 0.00 0.03 0.50 -0.75 4.34 4.11 1xz8B1 ALA 146 HB3 0.03 0.02 -0.09 -0.04 1.41 1.33 1xz8B1 ASP 147 H -0.06 0.60 0.41 -0.55 8.40 8.81 1xz8B1 ASP 147 HA -0.29 0.13 0.66 -0.75 4.63 4.38 1xz8B1 ASP 147 HB2 -0.30 0.03 0.14 -0.04 2.71 2.54 1xz8B1 ASP 147 HB3 -0.87 0.04 0.04 -0.04 2.70 1.87 1xz8B1 PHE 148 H 0.03 0.36 0.26 -0.55 8.34 8.43 1xz8B1 PHE 148 HA 0.01 0.19 0.79 -0.75 4.62 4.86 1xz8B1 PHE 148 HB2 0.01 -0.10 0.06 -0.04 3.15 3.09 1xz8B1 PHE 148 HB3 0.02 0.01 -0.02 -0.04 3.06 3.03 1xz8B1 PHE 148 HD2 0.01 -0.02 -0.15 -0.04 7.28 7.08 1xz8B1 PHE 148 HE2 0.01 0.05 -0.24 -0.04 7.38 7.16 1xz8B1 PHE 148 HZ 0.01 0.09 -0.13 -0.04 7.32 7.25 1xz8B1 VAL 149 H 0.12 0.28 0.03 -0.55 8.24 8.12 1xz8B1 VAL 149 HA 0.08 0.18 0.98 -0.75 4.13 4.62 1xz8B1 VAL 149 HB 0.04 0.05 -0.07 -0.04 2.12 2.10 1xz8B1 VAL 149 HG13 0.03 -0.02 -0.47 -0.04 0.97 0.47 1xz8B1 VAL 149 HG23 0.02 -0.01 -0.37 -0.04 0.95 0.55 1xz8B1 GLY 150 H 0.06 0.73 0.25 -0.55 8.43 8.92 1xz8B1 GLY 150 HA2 0.05 -0.02 0.46 -0.51 4.01 3.98 1xz8B1 GLY 150 HA3 0.04 0.04 0.53 -0.51 4.01 4.10 1xz8B1 LYS 151 H 0.03 0.29 0.07 -0.55 8.42 8.25 1xz8B1 LYS 151 HA 0.02 0.11 0.54 -0.75 4.32 4.24 1xz8B1 LYS 151 HB2 0.02 0.13 -0.17 -0.04 1.87 1.81 1xz8B1 LYS 151 HB3 0.02 -0.09 -0.09 -0.04 1.79 1.58 1xz8B1 LYS 151 HG2 0.01 0.05 -0.45 -0.04 1.46 1.03 1xz8B1 LYS 151 HG3 0.01 -0.00 0.07 -0.04 1.46 1.50 1xz8B1 LYS 151 HD2 0.01 -0.04 0.00 -0.04 1.69 1.63 1xz8B1 LYS 151 HD3 0.01 -0.10 -0.11 -0.04 1.68 1.44 1xz8B1 LYS 151 HE2 0.01 0.10 0.07 -0.04 2.99 3.12 1xz8B1 LYS 151 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93 1xz8B1 ASN 152 H 0.02 0.20 0.12 -0.55 8.53 8.32 1xz8B1 ASN 152 HA 0.02 0.08 0.74 -0.75 4.76 4.85 1xz8B1 ASN 152 HB2 0.01 0.01 0.16 -0.04 2.88 3.01 1xz8B1 ASN 152 HB3 0.01 0.04 0.01 -0.04 2.79 2.80 1xz8B1 ASN 152 HD21 0.01 0.03 -0.04 -0.04 7.03 6.99 1xz8B1 ASN 152 HD22 0.01 0.02 0.03 -0.04 7.74 7.76 1xz8B1 VAL 153 H 0.01 0.43 0.07 -0.55 8.24 8.21 1xz8B1 VAL 153 HA 0.01 0.21 0.84 -0.75 4.13 4.44 1xz8B1 VAL 153 HB 0.00 -0.09 0.02 -0.04 2.12 2.01 1xz8B1 VAL 153 HG13 0.00 0.02 -0.15 -0.04 0.97 0.81 1xz8B1 VAL 153 HG23 0.01 0.00 -0.33 -0.04 0.95 0.59 1xz8B1 PRO 154 HA 0.01 0.05 0.40 -0.51 4.44 4.39 1xz8B1 PRO 154 HB2 0.01 0.03 -0.03 -0.04 2.28 2.25 1xz8B1 PRO 154 HB3 -0.00 0.00 0.07 -0.04 2.02 2.04 1xz8B1 PRO 154 HG2 0.01 0.02 0.03 -0.04 2.03 2.05 1xz8B1 PRO 154 HG3 0.00 0.04 0.03 -0.04 2.03 2.06 1xz8B1 PRO 154 HD2 0.01 0.13 0.15 -0.04 3.68 3.92 1xz8B1 PRO 154 HD3 0.00 0.11 -0.05 -0.04 3.65 3.67 1xz8B1 THR 155 H 0.11 0.26 0.23 -0.55 8.28 8.33 1xz8B1 THR 155 HA 0.05 0.10 0.73 -0.75 4.39 4.52 1xz8B1 THR 155 HB 0.00 -0.04 0.04 -0.04 4.32 4.28 1xz8B1 THR 155 HG23 -0.00 0.07 -0.28 -0.04 1.22 0.97 1xz8B1 SER 156 H 0.04 0.10 0.15 -0.55 8.46 8.20 1xz8B1 SER 156 HA 0.12 0.17 0.74 -0.75 4.49 4.77 1xz8B1 SER 156 HB2 0.03 0.03 0.15 -0.04 3.95 4.12 1xz8B1 SER 156 HB3 0.03 0.08 0.10 -0.04 3.93 4.10 1xz8B1 ARG 157 H -0.03 0.14 0.16 -0.55 8.46 8.18 1xz8B1 ARG 157 HA -0.29 0.12 0.33 -0.75 4.34 3.75 1xz8B1 ARG 157 HB2 -0.06 -0.01 0.17 -0.04 1.90 1.95 1xz8B1 ARG 157 HB3 -0.03 -0.02 0.04 -0.04 1.80 1.76 1xz8B1 ARG 157 HG2 -0.02 -0.01 0.03 -0.04 1.67 1.63 1xz8B1 ARG 157 HG3 -0.00 0.04 0.03 -0.04 1.67 1.69 1xz8B1 ARG 157 HD2 -0.23 0.04 0.05 -0.04 3.22 3.04 1xz8B1 ARG 157 HD3 -0.09 -0.02 0.04 -0.04 3.22 3.11 1xz8B1 SER 158 H -0.02 -0.08 -0.24 -0.55 8.46 7.57 1xz8B1 SER 158 HA -0.00 0.09 0.44 -0.75 4.49 4.27 1xz8B1 SER 158 HB2 0.00 0.01 0.04 -0.04 3.95 3.96 1xz8B1 SER 158 HB3 0.00 -0.01 0.09 -0.04 3.93 3.97 1xz8B1 GLU 159 H -0.02 -0.13 -0.09 -0.55 8.60 7.81 1xz8B1 GLU 159 HA -0.00 0.07 0.45 -0.75 4.29 4.05 1xz8B1 GLU 159 HB2 -0.02 0.01 0.11 -0.04 2.09 2.15 1xz8B1 GLU 159 HB3 -0.01 0.02 0.07 -0.04 1.99 2.03 1xz8B1 GLU 159 HG2 0.00 0.08 0.07 -0.04 2.34 2.46 1xz8B1 GLU 159 HG3 0.00 -0.12 0.12 -0.04 2.34 2.30 1xz8B1 LEU 160 H 0.01 0.52 0.35 -0.55 8.37 8.70 1xz8B1 LEU 160 HA -0.11 0.17 0.95 -0.75 4.35 4.60 1xz8B1 LEU 160 HB2 -0.03 0.11 -0.08 -0.04 1.64 1.60 1xz8B1 LEU 160 HB3 -0.02 -0.07 0.07 -0.04 1.64 1.58 1xz8B1 LEU 160 HG -0.05 -0.01 -0.03 -0.04 1.64 1.50 1xz8B1 LEU 160 HD13 -0.11 -0.02 -0.35 -0.04 0.93 0.41 1xz8B1 LEU 160 HD23 -0.08 -0.03 0.10 -0.04 0.89 0.84 1xz8B1 ILE 161 H -0.13 0.17 0.15 -0.55 8.25 7.89 1xz8B1 ILE 161 HA 0.01 0.26 0.92 -0.75 4.18 4.61 1xz8B1 ILE 161 HB -0.10 -0.05 0.11 -0.04 1.89 1.81 1xz8B1 ILE 161 HG12 -0.08 0.01 -0.12 -0.04 1.49 1.25 1xz8B1 ILE 161 HG13 -0.06 -0.01 -0.07 -0.04 1.21 1.02 1xz8B1 ILE 161 HG23 -0.02 -0.03 -0.25 -0.04 0.93 0.59 1xz8B1 ILE 161 HD13 -0.01 0.03 -0.13 -0.04 0.88 0.73 1xz8B1 VAL 162 H 0.05 0.74 0.36 -0.55 8.24 8.84 1xz8B1 VAL 162 HA -0.04 0.17 1.07 -0.75 4.13 4.57 1xz8B1 VAL 162 HB 0.04 -0.03 0.11 -0.04 2.12 2.20 1xz8B1 VAL 162 HG13 -0.06 -0.00 -0.22 -0.04 0.97 0.65 1xz8B1 VAL 162 HG23 -0.34 0.03 -0.20 -0.04 0.95 0.40 1xz8B1 VAL 163 H -0.01 0.19 0.11 -0.55 8.24 7.99 1xz8B1 VAL 163 HA 0.01 0.16 0.89 -0.75 4.13 4.44 1xz8B1 VAL 163 HB 0.01 -0.05 0.13 -0.04 2.12 2.16 1xz8B1 VAL 163 HG13 0.02 -0.02 -0.22 -0.04 0.97 0.70 1xz8B1 VAL 163 HG23 0.01 0.00 -0.13 -0.04 0.95 0.79 1xz8B1 GLU 164 H 0.01 0.83 0.38 -0.55 8.60 9.27 1xz8B1 GLU 164 HA -0.01 0.12 0.98 -0.75 4.29 4.62 1xz8B1 GLU 164 HB2 0.00 -0.07 0.14 -0.04 2.09 2.13 1xz8B1 GLU 164 HB3 -0.01 0.02 0.04 -0.04 1.99 2.00 1xz8B1 GLU 164 HG2 -0.00 -0.00 -0.15 -0.04 2.34 2.14 1xz8B1 GLU 164 HG3 0.02 0.09 -0.14 -0.04 2.34 2.26 1xz8B1 LEU 165 H -0.03 0.17 0.17 -0.55 8.37 8.14 1xz8B1 LEU 165 HA -0.04 0.15 0.87 -0.75 4.35 4.59 1xz8B1 LEU 165 HB2 -0.05 -0.02 0.07 -0.04 1.64 1.60 1xz8B1 LEU 165 HB3 -0.09 -0.03 -0.04 -0.04 1.64 1.44 1xz8B1 LEU 165 HG 0.01 -0.00 -0.44 -0.04 1.64 1.17 1xz8B1 LEU 165 HD13 0.07 -0.01 -0.04 -0.04 0.93 0.91 1xz8B1 LEU 165 HD23 0.00 0.03 -0.03 -0.04 0.89 0.84 1xz8B1 SER 166 H -0.06 0.19 -0.24 -0.55 8.46 7.81 1xz8B1 SER 166 HA -0.06 -0.05 -0.11 -0.75 4.49 3.52 1xz8B1 SER 166 HB2 -0.06 0.15 -0.15 -0.04 3.95 3.85 1xz8B1 SER 166 HB3 -0.04 -0.01 -0.12 -0.04 3.93 3.72 1xz8B1 GLU 167 H -0.22 0.06 -0.28 -0.55 8.60 7.60 1xz8B1 GLU 167 HA -0.20 0.12 0.28 -0.75 4.29 3.73 1xz8B1 GLU 167 HB2 -1.15 -0.08 -0.05 -0.04 2.09 0.77 1xz8B1 GLU 167 HB3 -0.86 0.07 0.05 -0.04 1.99 1.21 1xz8B1 GLU 167 HG2 -0.23 0.07 -0.01 -0.04 2.34 2.14 1xz8B1 GLU 167 HG3 -0.19 0.03 -0.01 -0.04 2.34 2.14 1xz8B1 VAL 168 H -0.18 0.38 -0.40 -0.55 8.24 7.48 1xz8B1 VAL 168 HA -0.07 0.28 1.02 -0.75 4.13 4.60 1xz8B1 VAL 168 HB -0.07 -0.11 0.03 -0.04 2.12 1.93 1xz8B1 VAL 168 HG13 0.01 0.00 -0.14 -0.04 0.97 0.79 1xz8B1 VAL 168 HG23 0.04 -0.01 -0.14 -0.04 0.95 0.80 1xz8B1 ASP 169 H -0.07 0.68 0.23 -0.55 8.40 8.69 1xz8B1 ASP 169 HA -0.02 0.27 0.86 -0.75 4.63 4.98 1xz8B1 ASP 169 HB2 -0.03 -0.03 0.03 -0.04 2.71 2.64 1xz8B1 ASP 169 HB3 -0.02 0.07 0.16 -0.04 2.70 2.87 1xz8B1 GLY 170 H -0.06 0.36 -0.12 -0.55 8.43 8.08 1xz8B1 GLY 170 HA2 -0.04 0.09 0.34 -0.51 4.01 3.90 1xz8B1 GLY 170 HA3 -0.02 0.15 0.52 -0.51 4.01 4.15 1xz8B1 ILE 171 H -0.03 0.18 -0.79 -0.55 8.25 7.06 1xz8B1 ILE 171 HA -0.02 0.13 0.56 -0.75 4.18 4.09 1xz8B1 ILE 171 HB -0.01 -0.05 0.05 -0.04 1.89 1.84 1xz8B1 ILE 171 HG12 -0.01 0.09 -0.19 -0.04 1.49 1.34 1xz8B1 ILE 171 HG13 -0.01 -0.08 -0.71 -0.04 1.21 0.37 1xz8B1 ILE 171 HG23 -0.01 0.06 -0.32 -0.04 0.93 0.61 1xz8B1 ILE 171 HD13 -0.00 0.01 -0.16 -0.04 0.88 0.69 1xz8B1 ASP 172 H -0.01 0.19 0.12 -0.55 8.40 8.16 1xz8B1 ASP 172 HA -0.01 0.42 0.90 -0.75 4.63 5.18 1xz8B1 ASP 172 HB2 -0.01 -0.05 0.21 -0.04 2.71 2.82 1xz8B1 ASP 172 HB3 -0.01 0.05 -0.01 -0.04 2.70 2.69 1xz8B1 GLN 173 H -0.00 0.60 0.31 -0.55 8.47 8.83 1xz8B1 GLN 173 HA 0.01 0.15 0.63 -0.75 4.36 4.39 1xz8B1 GLN 173 HB2 0.00 0.07 -0.06 -0.04 2.15 2.12 1xz8B1 GLN 173 HB3 0.01 -0.03 -0.15 -0.04 2.02 1.81 1xz8B1 GLN 173 HG2 0.02 0.00 -0.34 -0.04 2.40 2.04 1xz8B1 GLN 173 HG3 0.01 0.05 0.11 -0.04 2.39 2.51 1xz8B1 GLN 173 HE21 0.02 0.02 -0.09 -0.04 6.97 6.87 1xz8B1 GLN 173 HE22 0.03 -0.00 -0.16 -0.04 7.69 7.52 1xz8B1 VAL 174 H 0.01 0.84 0.45 -0.55 8.24 8.99 1xz8B1 VAL 174 HA 0.02 0.35 1.18 -0.75 4.13 4.93 1xz8B1 VAL 174 HB 0.01 -0.08 0.08 -0.04 2.12 2.08 1xz8B1 VAL 174 HG13 0.01 0.01 -0.16 -0.04 0.97 0.79 1xz8B1 VAL 174 HG23 0.01 -0.01 -0.12 -0.04 0.95 0.79 1xz8B1 SER 175 H 0.05 0.52 0.37 -0.55 8.46 8.86 1xz8B1 SER 175 HA 0.01 -0.12 0.96 -0.75 4.49 4.58 1xz8B1 SER 175 HB2 -0.03 0.36 0.23 -0.04 3.95 4.47 1xz8B1 SER 175 HB3 0.03 -0.05 -0.06 -0.04 3.93 3.81 1xz8B1 ILE 176 H -0.02 0.31 0.16 -0.55 8.25 8.14 1xz8B1 ILE 176 HA 0.07 0.26 1.02 -0.75 4.18 4.77 1xz8B1 ILE 176 HB -0.02 -0.06 0.04 -0.04 1.89 1.81 1xz8B1 ILE 176 HG12 0.00 0.05 -0.16 -0.04 1.49 1.34 1xz8B1 ILE 176 HG13 0.00 -0.15 -0.18 -0.04 1.21 0.84 1xz8B1 ILE 176 HG23 0.00 0.02 -0.10 -0.04 0.93 0.81 1xz8B1 ILE 176 HD13 -0.00 0.03 -0.09 -0.04 0.88 0.77 1xz8B1 HIS 177 H 0.16 0.67 0.41 -0.55 8.41 9.10 1xz8B1 HIS 177 HA -0.01 -0.01 1.19 -0.75 4.63 5.05 1xz8B1 HIS 177 HB2 -0.02 -0.01 0.08 -0.04 3.26 3.28 1xz8B1 HIS 177 HB3 -0.01 0.16 -0.07 -0.04 3.20 3.23 1xz8B1 HIS 177 HD2 -0.02 -0.02 -0.43 -0.04 6.97 6.46 1xz8B1 HIS 177 HE1 -0.01 0.00 -0.07 -0.04 7.75 7.63 1xz8B1 GLU 178 H 0.03 0.96 0.41 -0.55 8.60 9.46 1xz8B1 GLU 178 HA 0.02 0.01 0.89 -0.75 4.29 4.46 1xz8B1 GLU 178 HB2 0.00 -0.09 -0.05 -0.04 2.09 1.91 1xz8B1 GLU 178 HB3 0.00 0.08 0.09 -0.04 1.99 2.13 1xz8B1 GLU 178 HG2 0.00 -0.02 -0.03 -0.04 2.34 2.25 1xz8B1 GLU 178 HG3 0.01 0.28 -0.12 -0.04 2.34 2.47 1xz8B1 LYS 179 H 0.02 0.04 -0.01 -0.55 8.42 7.91 1xz8B1 LYS 179 HA 0.02 0.17 0.26 -0.75 4.32 4.01 1xz8B1 LYS 179 HB2 0.01 0.03 0.04 -0.04 1.87 1.92 1xz8B1 LYS 179 HB3 0.01 -0.02 0.06 -0.04 1.79 1.80 1xz8B1 LYS 179 HG2 0.01 -0.01 0.02 -0.04 1.46 1.43 1xz8B1 LYS 179 HG3 0.01 0.03 0.04 -0.04 1.46 1.50 1xz8B1 LYS 179 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.65 1xz8B1 LYS 179 HD3 0.01 0.02 -0.03 -0.04 1.68 1.64 1xz8B1 LYS 179 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 1xz8B1 LYS 179 HE3 0.01 -0.02 0.01 -0.04 2.99 2.94