============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 4 1.000 0.256 -13.431 -2.914 -99.200 -91.000 PHE 14 1.000 -13.039 -5.684 -6.146 -99.200 -91.000 PHE 27 1.000 -4.515 3.934 -3.797 -99.200 -91.000 PHE 30 1.000 1.327 2.006 -3.101 -99.200 -91.000 PHE 35 1.000 -0.468 -4.881 -9.367 -99.200 -91.000 HIS 37 0.900 6.494 -9.925 -10.534 -99.200 -91.000 PHE 46 1.000 1.112 -2.365 -1.499 -99.200 -91.000 PHE 52 1.000 -6.388 4.824 8.629 -99.200 -91.000 HIS 64 0.900 -4.344 16.668 8.310 -99.200 -91.000 HIS 71 0.900 4.126 -5.365 12.344 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1puzA2 MET 1 HA 0.01 -0.09 0.18 -0.75 4.52 3.87 1puzA2 MET 1 HB2 0.00 -0.00 0.10 -0.04 2.15 2.22 1puzA2 MET 1 HB3 0.01 -0.02 0.09 -0.04 2.03 2.07 1puzA2 MET 1 HG2 0.01 -0.02 0.02 -0.04 2.63 2.59 1puzA2 MET 1 HG3 0.01 -0.00 0.04 -0.04 2.56 2.56 1puzA2 MET 1 HE3 0.01 0.00 0.01 -0.04 2.10 2.08 1puzA2 MET 2 H 0.02 0.22 0.10 -0.55 8.47 8.26 1puzA2 MET 2 HA 0.01 0.03 0.48 -0.75 4.52 4.28 1puzA2 MET 2 HB2 0.01 0.02 -0.38 -0.04 2.15 1.76 1puzA2 MET 2 HB3 0.03 0.01 -0.13 -0.04 2.03 1.89 1puzA2 MET 2 HG2 0.01 -0.04 0.08 -0.04 2.63 2.64 1puzA2 MET 2 HG3 0.00 0.08 0.26 -0.04 2.56 2.86 1puzA2 MET 2 HE3 0.00 0.02 0.05 -0.04 2.10 2.13 1puzA2 VAL 3 H 0.00 0.14 0.15 -0.55 8.24 7.99 1puzA2 VAL 3 HA 0.06 0.11 0.81 -0.75 4.13 4.36 1puzA2 VAL 3 HB -0.07 0.03 0.08 -0.04 2.12 2.12 1puzA2 VAL 3 HG13 -0.19 0.05 0.10 -0.04 0.97 0.90 1puzA2 VAL 3 HG23 -0.02 -0.02 -0.06 -0.04 0.95 0.82 1puzA2 PHE 4 H 0.08 0.06 0.17 -0.55 8.34 8.09 1puzA2 PHE 4 HA -0.01 0.21 0.77 -0.75 4.62 4.84 1puzA2 PHE 4 HB2 -0.00 -0.04 0.11 -0.04 3.15 3.18 1puzA2 PHE 4 HB3 0.00 0.05 0.05 -0.04 3.06 3.12 1puzA2 PHE 4 HD2 -0.00 -0.02 -0.07 -0.04 7.28 7.15 1puzA2 PHE 4 HE2 -0.00 -0.08 -0.15 -0.04 7.38 7.10 1puzA2 PHE 4 HZ -0.01 0.09 -0.11 -0.04 7.32 7.25 1puzA2 ASP 5 H 0.23 0.13 0.23 -0.55 8.40 8.44 1puzA2 ASP 5 HA -0.17 0.29 0.81 -0.75 4.63 4.81 1puzA2 ASP 5 HB2 0.02 -0.13 0.03 -0.04 2.71 2.59 1puzA2 ASP 5 HB3 -0.03 0.00 0.16 -0.04 2.70 2.79 1puzA2 ASP 6 H 0.02 0.25 0.15 -0.55 8.40 8.27 1puzA2 ASP 6 HA 0.11 0.12 0.34 -0.75 4.63 4.45 1puzA2 ASP 6 HB2 0.02 -0.03 0.15 -0.04 2.71 2.81 1puzA2 ASP 6 HB3 0.03 0.06 -0.04 -0.04 2.70 2.72 1puzA2 ILE 7 H 0.03 0.04 -0.40 -0.55 8.25 7.37 1puzA2 ILE 7 HA -0.00 0.09 0.38 -0.75 4.18 3.89 1puzA2 ILE 7 HB 0.01 -0.07 0.05 -0.04 1.89 1.84 1puzA2 ILE 7 HG12 -0.03 0.05 0.02 -0.04 1.49 1.49 1puzA2 ILE 7 HG13 -0.01 -0.07 0.02 -0.04 1.21 1.11 1puzA2 ILE 7 HG23 -0.05 0.02 -0.13 -0.04 0.93 0.74 1puzA2 ILE 7 HD13 -0.02 0.02 -0.01 -0.04 0.88 0.83 1puzA2 ALA 8 H 0.09 0.07 -0.06 -0.55 8.40 7.95 1puzA2 ALA 8 HA 0.02 0.06 0.35 -0.75 4.34 4.01 1puzA2 ALA 8 HB3 0.17 0.04 0.13 -0.04 1.41 1.70 1puzA2 LYS 9 H 0.11 0.31 -0.36 -0.55 8.42 7.93 1puzA2 LYS 9 HA -0.03 0.01 0.35 -0.75 4.32 3.89 1puzA2 LYS 9 HB2 0.12 -0.08 0.10 -0.04 1.87 1.98 1puzA2 LYS 9 HB3 0.08 0.06 0.12 -0.04 1.79 2.01 1puzA2 LYS 9 HG2 0.26 -0.00 -0.03 -0.04 1.46 1.64 1puzA2 LYS 9 HG3 0.06 -0.02 0.02 -0.04 1.46 1.49 1puzA2 LYS 9 HD2 0.11 -0.03 0.01 -0.04 1.69 1.73 1puzA2 LYS 9 HD3 0.11 0.08 -0.02 -0.04 1.68 1.81 1puzA2 LYS 9 HE2 0.06 -0.00 -0.05 -0.04 2.99 2.95 1puzA2 LYS 9 HE3 0.20 -0.10 -0.06 -0.04 2.99 2.99 1puzA2 ARG 10 H 0.03 0.42 -0.02 -0.55 8.46 8.34 1puzA2 ARG 10 HA 0.05 -0.02 0.34 -0.75 4.34 3.95 1puzA2 ARG 10 HB2 -0.04 0.23 0.18 -0.04 1.90 2.22 1puzA2 ARG 10 HB3 0.08 -0.04 0.01 -0.04 1.80 1.82 1puzA2 ARG 10 HG2 0.08 -0.02 0.05 -0.04 1.67 1.73 1puzA2 ARG 10 HG3 0.04 0.04 0.10 -0.04 1.67 1.81 1puzA2 ARG 10 HD2 -0.00 -0.08 -0.02 -0.04 3.22 3.07 1puzA2 ARG 10 HD3 -0.04 0.01 0.02 -0.04 3.22 3.17 1puzA2 LYS 11 H -0.02 0.38 -0.39 -0.55 8.42 7.84 1puzA2 LYS 11 HA 0.04 -0.02 0.31 -0.75 4.32 3.90 1puzA2 LYS 11 HB2 -0.03 -0.03 0.13 -0.04 1.87 1.90 1puzA2 LYS 11 HB3 -0.00 0.03 0.02 -0.04 1.79 1.80 1puzA2 LYS 11 HG2 0.01 0.04 -0.04 -0.04 1.46 1.42 1puzA2 LYS 11 HG3 -0.07 -0.04 -0.02 -0.04 1.46 1.28 1puzA2 LYS 11 HD2 -0.01 -0.04 -0.03 -0.04 1.69 1.58 1puzA2 LYS 11 HD3 0.00 0.04 -0.06 -0.04 1.68 1.62 1puzA2 LYS 11 HE2 -0.03 0.03 -0.05 -0.04 2.99 2.90 1puzA2 LYS 11 HE3 -0.06 -0.04 -0.05 -0.04 2.99 2.80 1puzA2 ILE 12 H -0.03 0.47 -0.09 -0.55 8.25 8.05 1puzA2 ILE 12 HA 0.01 -0.03 0.31 -0.75 4.18 3.72 1puzA2 ILE 12 HB -0.10 0.09 0.24 -0.04 1.89 2.08 1puzA2 ILE 12 HG12 0.01 -0.02 0.03 -0.04 1.49 1.47 1puzA2 ILE 12 HG13 -0.26 -0.05 0.03 -0.04 1.21 0.88 1puzA2 ILE 12 HG23 -0.32 -0.02 -0.09 -0.04 0.93 0.46 1puzA2 ILE 12 HD13 -0.25 -0.01 -0.04 -0.04 0.88 0.54 1puzA2 ARG 13 H -0.11 0.29 -0.21 -0.55 8.46 7.88 1puzA2 ARG 13 HA -0.24 0.01 0.54 -0.75 4.34 3.89 1puzA2 ARG 13 HB2 -0.13 0.05 0.14 -0.04 1.90 1.93 1puzA2 ARG 13 HB3 -0.16 -0.00 -0.07 -0.04 1.80 1.52 1puzA2 ARG 13 HG2 -0.25 -0.02 -0.02 -0.04 1.67 1.34 1puzA2 ARG 13 HG3 -0.44 -0.03 -0.05 -0.04 1.67 1.11 1puzA2 ARG 13 HD2 -0.46 -0.00 -0.05 -0.04 3.22 2.66 1puzA2 ARG 13 HD3 -0.19 0.00 -0.02 -0.04 3.22 2.97 1puzA2 PHE 14 H 0.16 0.82 0.16 -0.55 8.34 8.94 1puzA2 PHE 14 HA -0.08 -0.07 0.28 -0.75 4.62 4.00 1puzA2 PHE 14 HB2 -0.06 0.10 -0.02 -0.04 3.15 3.14 1puzA2 PHE 14 HB3 -0.05 0.00 -0.09 -0.04 3.06 2.89 1puzA2 PHE 14 HD2 -0.04 0.05 -0.02 -0.04 7.28 7.22 1puzA2 PHE 14 HE2 -0.02 -0.03 -0.02 -0.04 7.38 7.27 1puzA2 PHE 14 HZ -0.02 -0.03 -0.02 -0.04 7.32 7.21 1puzA2 GLN 15 H 0.01 0.41 -0.81 -0.55 8.47 7.53 1puzA2 GLN 15 HA 0.02 0.01 0.65 -0.75 4.36 4.28 1puzA2 GLN 15 HB2 0.01 0.15 0.03 -0.04 2.15 2.29 1puzA2 GLN 15 HB3 0.01 -0.03 -0.09 -0.04 2.02 1.86 1puzA2 GLN 15 HG2 0.04 -0.07 -0.11 -0.04 2.40 2.22 1puzA2 GLN 15 HG3 0.03 -0.13 -0.14 -0.04 2.39 2.12 1puzA2 GLN 15 HE21 0.02 0.06 0.06 -0.04 6.97 7.08 1puzA2 GLN 15 HE22 0.03 0.07 -0.13 -0.04 7.69 7.62 1puzA2 THR 16 H -0.24 0.21 0.09 -0.55 8.28 7.79 1puzA2 THR 16 HA -0.72 -0.00 0.41 -0.75 4.39 3.33 1puzA2 THR 16 HB -2.14 -0.29 0.20 -0.04 4.32 2.05 1puzA2 THR 16 HG23 -0.45 0.03 0.11 -0.04 1.22 0.87 1puzA2 ARG 17 H -0.83 -0.06 0.09 -0.55 8.46 7.11 1puzA2 ARG 17 HA 0.14 -0.15 0.32 -0.75 4.34 3.90 1puzA2 ARG 17 HB2 -0.03 -0.21 0.17 -0.04 1.90 1.79 1puzA2 ARG 17 HB3 -0.08 -0.01 -0.01 -0.04 1.80 1.65 1puzA2 ARG 17 HG2 -0.19 0.19 -0.67 -0.04 1.67 0.95 1puzA2 ARG 17 HG3 -0.11 0.21 -0.22 -0.04 1.67 1.51 1puzA2 ARG 17 HD2 -0.16 -0.00 -0.09 -0.04 3.22 2.93 1puzA2 ARG 17 HD3 -0.10 -0.14 -0.04 -0.04 3.22 2.90 1puzA2 ARG 18 H 0.01 0.00 0.13 -0.55 8.46 8.05 1puzA2 ARG 18 HA 0.01 -0.11 0.42 -0.75 4.34 3.91 1puzA2 ARG 18 HB2 -0.04 0.06 -0.12 -0.04 1.90 1.76 1puzA2 ARG 18 HB3 -0.00 0.24 0.23 -0.04 1.80 2.23 1puzA2 ARG 18 HG2 0.00 -0.12 0.03 -0.04 1.67 1.55 1puzA2 ARG 18 HG3 -0.02 -0.02 0.04 -0.04 1.67 1.63 1puzA2 ARG 18 HD2 -0.00 0.11 0.03 -0.04 3.22 3.31 1puzA2 ARG 18 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.17 1puzA2 GLY 19 H 0.03 0.10 -0.01 -0.55 8.43 8.00 1puzA2 GLY 19 HA2 0.04 0.09 0.41 -0.51 4.01 4.04 1puzA2 GLY 19 HA3 0.06 0.03 0.82 -0.51 4.01 4.41 1puzA2 LEU 20 H 0.08 0.31 -0.04 -0.55 8.37 8.17 1puzA2 LEU 20 HA 0.01 0.23 0.79 -0.75 4.35 4.63 1puzA2 LEU 20 HB2 0.02 -0.06 -0.20 -0.04 1.64 1.35 1puzA2 LEU 20 HB3 -0.01 -0.15 -0.10 -0.04 1.64 1.35 1puzA2 LEU 20 HG -0.03 0.07 -0.07 -0.04 1.64 1.57 1puzA2 LEU 20 HD13 -0.02 0.01 0.12 -0.04 0.93 1.00 1puzA2 LEU 20 HD23 -0.00 -0.04 -0.11 -0.04 0.89 0.70 1puzA2 LEU 21 H 0.01 0.24 0.14 -0.55 8.37 8.21 1puzA2 LEU 21 HA 0.02 0.13 0.46 -0.75 4.35 4.21 1puzA2 LEU 21 HB2 0.01 0.08 0.13 -0.04 1.64 1.81 1puzA2 LEU 21 HB3 -0.00 -0.04 0.22 -0.04 1.64 1.78 1puzA2 LEU 21 HG 0.00 0.01 -0.18 -0.04 1.64 1.44 1puzA2 LEU 21 HD13 0.01 0.01 -0.01 -0.04 0.93 0.90 1puzA2 LEU 21 HD23 -0.00 0.03 0.02 -0.04 0.89 0.89 1puzA2 GLU 22 H -0.01 0.16 0.06 -0.55 8.60 8.27 1puzA2 GLU 22 HA -0.01 0.11 0.33 -0.75 4.29 3.97 1puzA2 GLU 22 HB2 -0.03 -0.00 0.13 -0.04 2.09 2.15 1puzA2 GLU 22 HB3 -0.05 0.04 -0.05 -0.04 1.99 1.90 1puzA2 GLU 22 HG2 -0.04 0.08 0.00 -0.04 2.34 2.34 1puzA2 GLU 22 HG3 -0.03 -0.01 0.09 -0.04 2.34 2.35 1puzA2 LEU 23 H -0.02 -0.05 -0.75 -0.55 8.37 7.01 1puzA2 LEU 23 HA -0.21 0.08 0.36 -0.75 4.35 3.82 1puzA2 LEU 23 HB2 -0.01 -0.14 -0.04 -0.04 1.64 1.41 1puzA2 LEU 23 HB3 0.14 0.09 0.03 -0.04 1.64 1.85 1puzA2 LEU 23 HG 0.16 0.03 -0.01 -0.04 1.64 1.77 1puzA2 LEU 23 HD13 -0.98 0.02 -0.00 -0.04 0.93 -0.07 1puzA2 LEU 23 HD23 -0.08 0.02 -0.04 -0.04 0.89 0.75 1puzA2 ASP 24 H 0.11 0.50 0.07 -0.55 8.40 8.53 1puzA2 ASP 24 HA 0.37 -0.06 0.39 -0.75 4.63 4.58 1puzA2 ASP 24 HB2 0.09 -0.11 0.23 -0.04 2.71 2.87 1puzA2 ASP 24 HB3 0.07 0.15 0.17 -0.04 2.70 3.05 1puzA2 LEU 25 H 0.04 0.26 -0.60 -0.55 8.37 7.53 1puzA2 LEU 25 HA 0.06 0.05 0.56 -0.75 4.35 4.26 1puzA2 LEU 25 HB2 0.01 0.08 0.15 -0.04 1.64 1.83 1puzA2 LEU 25 HB3 0.02 -0.02 0.06 -0.04 1.64 1.66 1puzA2 LEU 25 HG 0.02 0.04 -0.08 -0.04 1.64 1.57 1puzA2 LEU 25 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.84 1puzA2 LEU 25 HD23 0.03 -0.04 -0.14 -0.04 0.89 0.70 1puzA2 ILE 26 H -0.05 0.77 0.26 -0.55 8.25 8.69 1puzA2 ILE 26 HA -0.02 0.01 0.39 -0.75 4.18 3.81 1puzA2 ILE 26 HB -0.35 0.02 0.23 -0.04 1.89 1.75 1puzA2 ILE 26 HG12 -0.10 0.04 0.02 -0.04 1.49 1.41 1puzA2 ILE 26 HG13 -0.08 0.10 0.08 -0.04 1.21 1.27 1puzA2 ILE 26 HG23 -0.20 0.00 -0.06 -0.04 0.93 0.63 1puzA2 ILE 26 HD13 -0.16 -0.07 -0.28 -0.04 0.88 0.33 1puzA2 PHE 27 H -0.15 0.58 -0.14 -0.55 8.34 8.08 1puzA2 PHE 27 HA 0.36 -0.03 0.30 -0.75 4.62 4.49 1puzA2 PHE 27 HB2 0.05 0.18 0.06 -0.04 3.15 3.40 1puzA2 PHE 27 HB3 0.04 -0.01 -0.02 -0.04 3.06 3.03 1puzA2 PHE 27 HD2 0.23 -0.00 -0.11 -0.04 7.28 7.36 1puzA2 PHE 27 HE2 0.13 -0.00 -0.08 -0.04 7.38 7.39 1puzA2 PHE 27 HZ 0.07 0.11 -0.06 -0.04 7.32 7.39 1puzA2 GLY 28 H 0.18 0.38 -0.32 -0.55 8.43 8.12 1puzA2 GLY 28 HA2 0.08 -0.05 0.38 -0.51 4.01 3.91 1puzA2 GLY 28 HA3 0.08 0.06 0.39 -0.51 4.01 4.02 1puzA2 ARG 29 H 0.11 0.44 -0.10 -0.55 8.46 8.35 1puzA2 ARG 29 HA 0.09 0.07 0.70 -0.75 4.34 4.45 1puzA2 ARG 29 HB2 0.08 0.07 0.19 -0.04 1.90 2.20 1puzA2 ARG 29 HB3 0.09 0.07 -0.02 -0.04 1.80 1.91 1puzA2 ARG 29 HG2 0.06 -0.04 -0.03 -0.04 1.67 1.61 1puzA2 ARG 29 HG3 0.05 -0.01 0.01 -0.04 1.67 1.67 1puzA2 ARG 29 HD2 0.04 0.04 -0.01 -0.04 3.22 3.25 1puzA2 ARG 29 HD3 0.06 -0.01 -0.02 -0.04 3.22 3.22 1puzA2 PHE 30 H 0.24 0.63 0.18 -0.55 8.34 8.84 1puzA2 PHE 30 HA 0.08 0.04 0.35 -0.75 4.62 4.33 1puzA2 PHE 30 HB2 0.00 0.04 0.02 -0.04 3.15 3.17 1puzA2 PHE 30 HB3 0.08 0.02 -0.05 -0.04 3.06 3.07 1puzA2 PHE 30 HD2 0.20 -0.03 0.04 -0.04 7.28 7.45 1puzA2 PHE 30 HE2 0.19 -0.00 -0.02 -0.04 7.38 7.51 1puzA2 PHE 30 HZ -1.25 -0.02 -0.03 -0.04 7.32 5.97 1puzA2 MET 31 H 0.08 0.70 -0.66 -0.55 8.47 8.05 1puzA2 MET 31 HA -0.23 -0.18 0.69 -0.75 4.52 4.05 1puzA2 MET 31 HB2 0.02 0.33 0.09 -0.04 2.15 2.55 1puzA2 MET 31 HB3 0.08 -0.05 -0.07 -0.04 2.03 1.95 1puzA2 MET 31 HG2 -0.26 -0.08 -0.01 -0.04 2.63 2.24 1puzA2 MET 31 HG3 -0.26 -0.06 -0.03 -0.04 2.56 2.16 1puzA2 MET 31 HE3 -0.41 -0.01 -0.08 -0.04 2.10 1.56 1puzA2 GLU 32 H 0.11 0.44 0.09 -0.55 8.60 8.69 1puzA2 GLU 32 HA 0.11 -0.03 0.29 -0.75 4.29 3.91 1puzA2 GLU 32 HB2 0.08 0.26 0.35 -0.04 2.09 2.75 1puzA2 GLU 32 HB3 0.07 -0.01 0.04 -0.04 1.99 2.04 1puzA2 GLU 32 HG2 0.08 -0.03 0.10 -0.04 2.34 2.44 1puzA2 GLU 32 HG3 0.05 -0.03 0.07 -0.04 2.34 2.39 1puzA2 LYS 33 H 0.10 0.34 -0.87 -0.55 8.42 7.43 1puzA2 LYS 33 HA 0.06 0.11 0.71 -0.75 4.32 4.45 1puzA2 LYS 33 HB2 0.15 0.07 -0.03 -0.04 1.87 2.02 1puzA2 LYS 33 HB3 0.12 -0.04 -0.05 -0.04 1.79 1.77 1puzA2 LYS 33 HG2 0.07 -0.03 -0.18 -0.04 1.46 1.28 1puzA2 LYS 33 HG3 0.09 0.02 -0.09 -0.04 1.46 1.44 1puzA2 LYS 33 HD2 0.06 -0.01 -0.03 -0.04 1.69 1.66 1puzA2 LYS 33 HD3 0.06 -0.01 0.01 -0.04 1.68 1.70 1puzA2 LYS 33 HE2 0.04 0.07 0.01 -0.04 2.99 3.07 1puzA2 LYS 33 HE3 0.04 -0.02 -0.06 -0.04 2.99 2.91 1puzA2 GLU 34 H 0.10 0.41 0.09 -0.55 8.60 8.64 1puzA2 GLU 34 HA 0.10 0.11 0.73 -0.75 4.29 4.48 1puzA2 GLU 34 HB2 0.15 0.29 0.36 -0.04 2.09 2.85 1puzA2 GLU 34 HB3 0.24 -0.11 0.06 -0.04 1.99 2.15 1puzA2 GLU 34 HG2 0.66 -0.02 0.03 -0.04 2.34 2.97 1puzA2 GLU 34 HG3 0.33 -0.08 -0.00 -0.04 2.34 2.55 1puzA2 PHE 35 H -0.06 0.10 0.32 -0.55 8.34 8.15 1puzA2 PHE 35 HA -0.39 -0.09 0.33 -0.75 4.62 3.71 1puzA2 PHE 35 HB2 -0.33 -0.03 0.11 -0.04 3.15 2.86 1puzA2 PHE 35 HB3 -0.19 -0.06 0.01 -0.04 3.06 2.78 1puzA2 PHE 35 HD2 -0.18 -0.03 -0.16 -0.04 7.28 6.87 1puzA2 PHE 35 HE2 -0.10 -0.03 -0.08 -0.04 7.38 7.14 1puzA2 PHE 35 HZ -0.08 -0.03 -0.07 -0.04 7.32 7.10 1puzA2 GLU 36 H -0.08 0.33 -1.21 -0.55 8.60 7.09 1puzA2 GLU 36 HA -0.34 -0.06 0.20 -0.75 4.29 3.33 1puzA2 GLU 36 HB2 -0.05 -0.10 0.03 -0.04 2.09 1.93 1puzA2 GLU 36 HB3 -0.03 0.24 -0.30 -0.04 1.99 1.86 1puzA2 GLU 36 HG2 -0.02 0.10 -0.05 -0.04 2.34 2.32 1puzA2 GLU 36 HG3 0.03 -0.08 -0.29 -0.04 2.34 1.96 1puzA2 HIS 37 H -0.11 0.45 -0.35 -0.55 8.41 7.86 1puzA2 HIS 37 HA -0.21 0.12 0.51 -0.75 4.63 4.30 1puzA2 HIS 37 HB2 -0.09 -0.02 -0.25 -0.04 3.26 2.87 1puzA2 HIS 37 HB3 -0.07 -0.10 0.15 -0.04 3.20 3.14 1puzA2 HIS 37 HD2 -0.04 -0.06 -0.00 -0.04 6.97 6.83 1puzA2 HIS 37 HE1 -0.06 -0.05 0.02 -0.04 7.75 7.63 1puzA2 LEU 38 H -0.23 0.29 -0.06 -0.55 8.37 7.82 1puzA2 LEU 38 HA -0.08 -0.02 0.38 -0.75 4.35 3.88 1puzA2 LEU 38 HB2 -0.30 0.03 0.08 -0.04 1.64 1.41 1puzA2 LEU 38 HB3 -0.31 -0.04 -0.07 -0.04 1.64 1.18 1puzA2 LEU 38 HG -0.26 0.17 -0.79 -0.04 1.64 0.71 1puzA2 LEU 38 HD13 -1.52 -0.02 -0.06 -0.04 0.93 -0.70 1puzA2 LEU 38 HD23 -0.01 -0.01 -0.11 -0.04 0.89 0.72 1puzA2 SER 39 H -0.01 0.04 0.19 -0.55 8.46 8.13 1puzA2 SER 39 HA 0.09 0.25 0.48 -0.75 4.49 4.56 1puzA2 SER 39 HB2 0.05 -0.20 0.10 -0.04 3.95 3.85 1puzA2 SER 39 HB3 0.08 -0.08 0.23 -0.04 3.93 4.11 1puzA2 ASP 40 H 0.20 0.18 0.18 -0.55 8.40 8.42 1puzA2 ASP 40 HA 0.13 0.17 0.50 -0.75 4.63 4.68 1puzA2 ASP 40 HB2 0.46 0.05 0.16 -0.04 2.71 3.34 1puzA2 ASP 40 HB3 0.20 -0.03 0.24 -0.04 2.70 3.07 1puzA2 LYS 41 H 0.09 0.13 0.09 -0.55 8.42 8.18 1puzA2 LYS 41 HA 0.06 0.14 0.39 -0.75 4.32 4.15 1puzA2 LYS 41 HB2 0.05 0.02 0.13 -0.04 1.87 2.04 1puzA2 LYS 41 HB3 0.05 -0.00 0.04 -0.04 1.79 1.84 1puzA2 LYS 41 HG2 0.05 0.03 -0.01 -0.04 1.46 1.48 1puzA2 LYS 41 HG3 0.04 -0.00 0.07 -0.04 1.46 1.53 1puzA2 LYS 41 HD2 0.04 -0.01 0.05 -0.04 1.69 1.72 1puzA2 LYS 41 HD3 0.03 0.02 0.03 -0.04 1.68 1.72 1puzA2 LYS 41 HE2 0.02 0.01 0.01 -0.04 2.99 3.00 1puzA2 LYS 41 HE3 0.01 -0.02 0.03 -0.04 2.99 2.97 1puzA2 GLU 42 H 0.04 -0.06 -0.62 -0.55 8.60 7.41 1puzA2 GLU 42 HA 0.09 0.11 0.39 -0.75 4.29 4.13 1puzA2 GLU 42 HB2 0.03 -0.16 0.05 -0.04 2.09 1.96 1puzA2 GLU 42 HB3 -0.01 0.10 -0.07 -0.04 1.99 1.98 1puzA2 GLU 42 HG2 0.10 0.07 0.01 -0.04 2.34 2.47 1puzA2 GLU 42 HG3 0.16 0.02 0.03 -0.04 2.34 2.52 1puzA2 LEU 43 H -0.11 0.52 -0.23 -0.55 8.37 8.00 1puzA2 LEU 43 HA -0.10 -0.01 0.31 -0.75 4.35 3.80 1puzA2 LEU 43 HB2 -0.32 0.10 0.17 -0.04 1.64 1.55 1puzA2 LEU 43 HB3 -0.25 -0.05 -0.04 -0.04 1.64 1.26 1puzA2 LEU 43 HG -0.41 0.06 -0.06 -0.04 1.64 1.18 1puzA2 LEU 43 HD13 -1.70 -0.03 -0.16 -0.04 0.93 -0.99 1puzA2 LEU 43 HD23 -0.37 -0.03 -0.05 -0.04 0.89 0.40 1puzA2 SER 44 H 0.01 0.45 -0.29 -0.55 8.46 8.08 1puzA2 SER 44 HA 0.03 0.01 0.26 -0.75 4.49 4.04 1puzA2 SER 44 HB2 0.03 0.19 0.13 -0.04 3.95 4.26 1puzA2 SER 44 HB3 0.01 -0.00 -0.04 -0.04 3.93 3.86 1puzA2 GLU 45 H 0.08 0.35 -0.17 -0.55 8.60 8.31 1puzA2 GLU 45 HA 0.06 0.00 0.38 -0.75 4.29 3.98 1puzA2 GLU 45 HB2 0.16 0.13 0.20 -0.04 2.09 2.54 1puzA2 GLU 45 HB3 0.09 -0.04 0.06 -0.04 1.99 2.07 1puzA2 GLU 45 HG2 0.07 0.15 0.14 -0.04 2.34 2.66 1puzA2 GLU 45 HG3 0.10 -0.04 0.08 -0.04 2.34 2.43 1puzA2 PHE 46 H 0.34 0.51 -0.06 -0.55 8.34 8.56 1puzA2 PHE 46 HA 0.13 -0.03 0.38 -0.75 4.62 4.35 1puzA2 PHE 46 HB2 0.02 0.08 0.21 -0.04 3.15 3.42 1puzA2 PHE 46 HB3 0.03 0.02 0.01 -0.04 3.06 3.08 1puzA2 PHE 46 HD2 0.08 0.05 -0.04 -0.04 7.28 7.33 1puzA2 PHE 46 HE2 -0.11 0.00 -0.03 -0.04 7.38 7.20 1puzA2 PHE 46 HZ -0.48 0.03 0.01 -0.04 7.32 6.84 1puzA2 SER 47 H 0.16 0.78 -0.07 -0.55 8.46 8.78 1puzA2 SER 47 HA 0.10 0.03 0.32 -0.75 4.49 4.19 1puzA2 SER 47 HB2 0.05 -0.07 -0.00 -0.04 3.95 3.89 1puzA2 SER 47 HB3 0.05 0.12 0.03 -0.04 3.93 4.09 1puzA2 GLU 48 H 0.07 0.42 -0.39 -0.55 8.60 8.16 1puzA2 GLU 48 HA 0.02 0.04 0.53 -0.75 4.29 4.13 1puzA2 GLU 48 HB2 0.04 0.08 0.22 -0.04 2.09 2.39 1puzA2 GLU 48 HB3 0.04 -0.12 -0.06 -0.04 1.99 1.81 1puzA2 GLU 48 HG2 -0.01 -0.09 -0.05 -0.04 2.34 2.14 1puzA2 GLU 48 HG3 0.00 -0.03 0.01 -0.04 2.34 2.27 1puzA2 ILE 49 H 0.05 0.79 0.11 -0.55 8.25 8.66 1puzA2 ILE 49 HA 0.08 0.00 0.54 -0.75 4.18 4.04 1puzA2 ILE 49 HB -0.02 0.09 0.06 -0.04 1.89 1.99 1puzA2 ILE 49 HG12 0.04 -0.02 -0.02 -0.04 1.49 1.45 1puzA2 ILE 49 HG13 0.03 -0.06 -0.05 -0.04 1.21 1.09 1puzA2 ILE 49 HG23 -0.07 0.00 -0.17 -0.04 0.93 0.66 1puzA2 ILE 49 HD13 -0.06 0.01 -0.21 -0.04 0.88 0.58 1puzA2 LEU 50 H 0.07 1.09 0.15 -0.55 8.37 9.14 1puzA2 LEU 50 HA 0.14 -0.01 0.31 -0.75 4.35 4.04 1puzA2 LEU 50 HB2 0.10 0.01 0.01 -0.04 1.64 1.72 1puzA2 LEU 50 HB3 0.09 0.02 -0.03 -0.04 1.64 1.67 1puzA2 LEU 50 HG 0.12 0.03 0.08 -0.04 1.64 1.84 1puzA2 LEU 50 HD13 0.31 -0.05 -0.12 -0.04 0.93 1.03 1puzA2 LEU 50 HD23 0.29 -0.01 -0.02 -0.04 0.89 1.11 1puzA2 GLU 51 H 0.05 0.07 -1.22 -0.55 8.60 6.95 1puzA2 GLU 51 HA -0.01 -0.02 0.24 -0.75 4.29 3.74 1puzA2 GLU 51 HB2 -0.06 0.21 0.05 -0.04 2.09 2.24 1puzA2 GLU 51 HB3 -0.17 -0.16 -0.02 -0.04 1.99 1.59 1puzA2 GLU 51 HG2 -0.01 0.27 0.16 -0.04 2.34 2.72 1puzA2 GLU 51 HG3 -0.02 0.02 0.22 -0.04 2.34 2.52 1puzA2 PHE 52 H 0.18 0.38 -0.55 -0.55 8.34 7.79 1puzA2 PHE 52 HA 0.03 -0.01 0.64 -0.75 4.62 4.52 1puzA2 PHE 52 HB2 0.02 0.19 0.04 -0.04 3.15 3.35 1puzA2 PHE 52 HB3 0.03 -0.06 -0.14 -0.04 3.06 2.85 1puzA2 PHE 52 HD2 0.01 -0.03 0.03 -0.04 7.28 7.25 1puzA2 PHE 52 HE2 0.01 -0.04 0.05 -0.04 7.38 7.36 1puzA2 PHE 52 HZ 0.01 -0.01 0.05 -0.04 7.32 7.33 1puzA2 GLN 53 H 0.29 -0.05 0.17 -0.55 8.47 8.34 1puzA2 GLN 53 HA 0.13 0.45 0.59 -0.75 4.36 4.77 1puzA2 GLN 53 HB2 0.10 -0.28 0.08 -0.04 2.15 2.00 1puzA2 GLN 53 HB3 0.08 0.13 0.25 -0.04 2.02 2.44 1puzA2 GLN 53 HG2 0.11 0.16 0.10 -0.04 2.40 2.72 1puzA2 GLN 53 HG3 0.13 -0.09 0.13 -0.04 2.39 2.52 1puzA2 GLN 53 HE21 0.05 0.00 0.06 -0.04 6.97 7.04 1puzA2 GLN 53 HE22 0.03 -0.01 0.04 -0.04 7.69 7.72 1puzA2 ASP 54 H 0.12 0.44 0.20 -0.55 8.40 8.61 1puzA2 ASP 54 HA 0.18 0.16 0.30 -0.75 4.63 4.51 1puzA2 ASP 54 HB2 0.07 -0.21 -0.06 -0.04 2.71 2.47 1puzA2 ASP 54 HB3 0.10 -0.07 -0.02 -0.04 2.70 2.66 1puzA2 GLN 55 H 0.04 0.13 -0.12 -0.55 8.47 7.98 1puzA2 GLN 55 HA -0.03 0.02 0.28 -0.75 4.36 3.87 1puzA2 GLN 55 HB2 0.01 0.07 0.10 -0.04 2.15 2.29 1puzA2 GLN 55 HB3 0.01 -0.01 0.05 -0.04 2.02 2.03 1puzA2 GLN 55 HG2 -0.04 -0.04 0.04 -0.04 2.40 2.31 1puzA2 GLN 55 HG3 -0.01 0.05 0.03 -0.04 2.39 2.42 1puzA2 GLN 55 HE21 -0.05 -0.00 -0.02 -0.04 6.97 6.86 1puzA2 GLN 55 HE22 -0.03 0.04 -0.04 -0.04 7.69 7.61 1puzA2 GLU 56 H 0.03 0.06 -0.28 -0.55 8.60 7.86 1puzA2 GLU 56 HA -0.14 -0.00 0.33 -0.75 4.29 3.73 1puzA2 GLU 56 HB2 0.18 -0.04 0.09 -0.04 2.09 2.28 1puzA2 GLU 56 HB3 -0.58 0.08 -0.03 -0.04 1.99 1.41 1puzA2 GLU 56 HG2 0.15 0.06 0.04 -0.04 2.34 2.55 1puzA2 GLU 56 HG3 0.01 -0.04 0.03 -0.04 2.34 2.30 1puzA2 LEU 57 H 0.01 0.90 -0.25 -0.55 8.37 8.48 1puzA2 LEU 57 HA -0.10 0.00 0.31 -0.75 4.35 3.81 1puzA2 LEU 57 HB2 0.11 0.18 -0.11 -0.04 1.64 1.78 1puzA2 LEU 57 HB3 0.03 -0.04 0.17 -0.04 1.64 1.76 1puzA2 LEU 57 HG -0.13 -0.06 -0.26 -0.04 1.64 1.15 1puzA2 LEU 57 HD13 -0.04 0.01 -0.10 -0.04 0.93 0.75 1puzA2 LEU 57 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.74 1puzA2 LEU 58 H -0.07 0.83 0.04 -0.55 8.37 8.63 1puzA2 LEU 58 HA -0.12 0.01 0.33 -0.75 4.35 3.82 1puzA2 LEU 58 HB2 -0.08 0.00 0.05 -0.04 1.64 1.57 1puzA2 LEU 58 HB3 -0.09 0.01 0.09 -0.04 1.64 1.61 1puzA2 LEU 58 HG -0.09 0.05 -0.04 -0.04 1.64 1.52 1puzA2 LEU 58 HD13 -0.12 -0.02 -0.06 -0.04 0.93 0.69 1puzA2 LEU 58 HD23 -0.07 -0.03 -0.04 -0.04 0.89 0.71 1puzA2 ALA 59 H -0.11 0.65 -0.03 -0.55 8.40 8.37 1puzA2 ALA 59 HA -0.12 -0.00 0.37 -0.75 4.34 3.83 1puzA2 ALA 59 HB3 -0.11 0.02 0.10 -0.04 1.41 1.38 1puzA2 LEU 60 H -0.16 0.78 -0.25 -0.55 8.37 8.20 1puzA2 LEU 60 HA -0.12 0.07 0.30 -0.75 4.35 3.84 1puzA2 LEU 60 HB2 -0.21 0.19 0.26 -0.04 1.64 1.83 1puzA2 LEU 60 HB3 -0.14 -0.04 -0.06 -0.04 1.64 1.36 1puzA2 LEU 60 HG -0.48 -0.13 -0.13 -0.04 1.64 0.85 1puzA2 LEU 60 HD13 -0.55 -0.02 -0.18 -0.04 0.93 0.13 1puzA2 LEU 60 HD23 -0.12 -0.02 -0.50 -0.04 0.89 0.21 1puzA2 ILE 61 H -0.11 0.70 0.07 -0.55 8.25 8.36 1puzA2 ILE 61 HA -0.09 -0.01 0.33 -0.75 4.18 3.66 1puzA2 ILE 61 HB -0.11 0.06 0.16 -0.04 1.89 1.96 1puzA2 ILE 61 HG12 -0.16 -0.01 -0.01 -0.04 1.49 1.27 1puzA2 ILE 61 HG13 -0.14 0.03 0.02 -0.04 1.21 1.08 1puzA2 ILE 61 HG23 -0.10 -0.01 -0.09 -0.04 0.93 0.69 1puzA2 ILE 61 HD13 -0.21 -0.04 -0.16 -0.04 0.88 0.43 1puzA2 ASN 62 H -0.06 0.62 -0.17 -0.55 8.53 8.37 1puzA2 ASN 62 HA -0.03 -0.02 0.36 -0.75 4.76 4.31 1puzA2 ASN 62 HB2 -0.03 0.03 0.16 -0.04 2.88 2.99 1puzA2 ASN 62 HB3 0.05 -0.05 -0.03 -0.04 2.79 2.71 1puzA2 ASN 62 HD21 -0.08 0.23 -0.19 -0.04 7.03 6.95 1puzA2 ASN 62 HD22 -0.07 -0.10 -0.06 -0.04 7.74 7.47 1puzA2 GLY 63 H -0.02 0.41 -0.31 -0.55 8.43 7.96 1puzA2 GLY 63 HA2 -0.03 0.07 0.30 -0.51 4.01 3.83 1puzA2 GLY 63 HA3 -0.02 0.05 0.84 -0.51 4.01 4.37 1puzA2 HIS 64 H 0.09 0.82 0.17 -0.55 8.41 8.93 1puzA2 HIS 64 HA -0.05 0.06 0.47 -0.75 4.63 4.35 1puzA2 HIS 64 HB2 -0.07 0.06 0.20 -0.04 3.26 3.41 1puzA2 HIS 64 HB3 -0.07 -0.11 0.04 -0.04 3.20 3.02 1puzA2 HIS 64 HD2 -0.04 0.06 -0.10 -0.04 6.97 6.85 1puzA2 HIS 64 HE1 -0.02 -0.03 -0.02 -0.04 7.75 7.63 1puzA2 SER 65 H -0.01 -0.06 -0.24 -0.55 8.46 7.61 1puzA2 SER 65 HA -0.05 0.03 0.35 -0.75 4.49 4.07 1puzA2 SER 65 HB2 -0.27 0.03 0.07 -0.04 3.95 3.73 1puzA2 SER 65 HB3 -0.42 0.12 -0.01 -0.04 3.93 3.57 1puzA2 GLU 66 H -0.03 0.06 0.15 -0.55 8.60 8.24 1puzA2 GLU 66 HA -0.02 0.31 0.90 -0.75 4.29 4.72 1puzA2 GLU 66 HB2 0.02 -0.05 0.02 -0.04 2.09 2.04 1puzA2 GLU 66 HB3 0.03 -0.03 -0.03 -0.04 1.99 1.92 1puzA2 GLU 66 HG2 -0.02 0.18 -0.08 -0.04 2.34 2.38 1puzA2 GLU 66 HG3 -0.02 0.04 -0.10 -0.04 2.34 2.22 1puzA2 THR 67 H 0.04 0.23 0.09 -0.55 8.28 8.10 1puzA2 THR 67 HA 0.22 0.19 0.97 -0.75 4.39 5.01 1puzA2 THR 67 HB 0.08 0.11 -0.10 -0.04 4.32 4.37 1puzA2 THR 67 HG23 0.03 -0.02 0.01 -0.04 1.22 1.20 1puzA2 ASP 68 H 0.11 0.25 0.10 -0.55 8.40 8.31 1puzA2 ASP 68 HA 0.04 0.15 0.49 -0.75 4.63 4.56 1puzA2 ASP 68 HB2 0.05 0.02 0.08 -0.04 2.71 2.82 1puzA2 ASP 68 HB3 0.03 0.03 0.02 -0.04 2.70 2.74 1puzA2 LYS 69 H 0.07 0.07 -0.68 -0.55 8.42 7.32 1puzA2 LYS 69 HA 0.05 0.21 0.89 -0.75 4.32 4.72 1puzA2 LYS 69 HB2 0.07 0.03 0.03 -0.04 1.87 1.97 1puzA2 LYS 69 HB3 0.11 -0.05 0.02 -0.04 1.79 1.83 1puzA2 LYS 69 HG2 0.05 0.05 -0.06 -0.04 1.46 1.45 1puzA2 LYS 69 HG3 0.04 0.24 -0.58 -0.04 1.46 1.13 1puzA2 LYS 69 HD2 0.00 0.00 -0.15 -0.04 1.69 1.51 1puzA2 LYS 69 HD3 0.03 -0.06 -0.07 -0.04 1.68 1.54 1puzA2 LYS 69 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.91 1puzA2 LYS 69 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.92 1puzA2 GLY 70 H 0.01 0.29 0.09 -0.55 8.43 8.27 1puzA2 GLY 70 HA2 -0.01 0.10 0.48 -0.51 4.01 4.07 1puzA2 GLY 70 HA3 -0.05 0.13 0.35 -0.51 4.01 3.92 1puzA2 HIS 71 H 0.11 0.04 -0.66 -0.55 8.41 7.36 1puzA2 HIS 71 HA 0.02 0.16 0.53 -0.75 4.63 4.59 1puzA2 HIS 71 HB2 0.02 -0.01 -0.00 -0.04 3.26 3.23 1puzA2 HIS 71 HB3 0.03 0.04 0.06 -0.04 3.20 3.28 1puzA2 HIS 71 HD2 0.02 -0.01 -0.01 -0.04 6.97 6.92 1puzA2 HIS 71 HE1 0.02 0.01 -0.01 -0.04 7.75 7.73 1puzA2 LEU 72 H 0.06 0.24 -0.41 -0.55 8.37 7.72 1puzA2 LEU 72 HA 0.06 0.15 0.85 -0.75 4.35 4.65 1puzA2 LEU 72 HB2 0.06 0.06 -0.03 -0.04 1.64 1.69 1puzA2 LEU 72 HB3 0.05 0.03 -0.02 -0.04 1.64 1.66 1puzA2 LEU 72 HG 0.09 -0.08 -0.10 -0.04 1.64 1.50 1puzA2 LEU 72 HD13 0.10 0.02 -0.03 -0.04 0.93 0.98 1puzA2 LEU 72 HD23 0.07 0.04 -0.35 -0.04 0.89 0.60 1puzA2 ILE 73 H 0.02 0.04 -0.05 -0.55 8.25 7.71 1puzA2 ILE 73 HA -0.00 0.09 0.33 -0.75 4.18 3.84 1puzA2 ILE 73 HB -0.01 0.12 0.21 -0.04 1.89 2.16 1puzA2 ILE 73 HG12 -0.00 0.04 0.07 -0.04 1.49 1.55 1puzA2 ILE 73 HG13 0.00 -0.04 0.08 -0.04 1.21 1.21 1puzA2 ILE 73 HG23 -0.01 0.01 -0.13 -0.04 0.93 0.75 1puzA2 ILE 73 HD13 -0.01 0.01 0.03 -0.04 0.88 0.87 1puzA2 PRO 74 HA 0.00 0.13 0.55 -0.51 4.44 4.61 1puzA2 PRO 74 HB2 0.03 0.03 -0.05 -0.04 2.28 2.24 1puzA2 PRO 74 HB3 0.01 0.05 0.05 -0.04 2.02 2.08 1puzA2 PRO 74 HG2 0.04 0.06 -0.05 -0.04 2.03 2.05 1puzA2 PRO 74 HG3 -0.01 0.08 0.04 -0.04 2.03 2.09 1puzA2 PRO 74 HD2 0.02 -0.14 -0.82 -0.04 3.68 2.70 1puzA2 PRO 74 HD3 -0.01 0.30 0.09 -0.04 3.65 3.98 1puzA2 MET 75 H 0.04 0.21 -0.22 -0.55 8.47 7.94 1puzA2 MET 75 HA 0.04 -0.02 0.34 -0.75 4.52 4.12 1puzA2 MET 75 HB2 0.03 0.04 0.14 -0.04 2.15 2.32 1puzA2 MET 75 HB3 0.02 -0.05 0.05 -0.04 2.03 2.01 1puzA2 MET 75 HG2 0.08 0.09 0.14 -0.04 2.63 2.91 1puzA2 MET 75 HG3 0.08 0.01 0.14 -0.04 2.56 2.76 1puzA2 MET 75 HE3 0.07 -0.04 -0.09 -0.04 2.10 2.00 1puzA2 LEU 76 H -0.01 0.73 -0.60 -0.55 8.37 7.95 1puzA2 LEU 76 HA -0.09 -0.00 0.42 -0.75 4.35 3.93 1puzA2 LEU 76 HB2 -0.02 0.19 -0.01 -0.04 1.64 1.75 1puzA2 LEU 76 HB3 -0.05 0.03 -0.10 -0.04 1.64 1.49 1puzA2 LEU 76 HG -0.02 -0.07 -0.15 -0.04 1.64 1.36 1puzA2 LEU 76 HD13 -0.03 0.00 -0.18 -0.04 0.93 0.68 1puzA2 LEU 76 HD23 -0.10 -0.01 -0.07 -0.04 0.89 0.67 1puzA2 GLU 77 H -0.02 0.35 -0.18 -0.55 8.60 8.20 1puzA2 GLU 77 HA -0.03 0.08 0.40 -0.75 4.29 3.99 1puzA2 GLU 77 HB2 -0.00 0.15 0.30 -0.04 2.09 2.50 1puzA2 GLU 77 HB3 -0.00 -0.05 -0.00 -0.04 1.99 1.89 1puzA2 GLU 77 HG2 -0.02 0.04 0.06 -0.04 2.34 2.39 1puzA2 GLU 77 HG3 -0.01 -0.04 0.06 -0.04 2.34 2.31 1puzA2 LYS 78 H 0.01 0.36 -0.05 -0.55 8.42 8.18 1puzA2 LYS 78 HA 0.02 0.05 0.37 -0.75 4.32 4.00 1puzA2 LYS 78 HB2 0.05 -0.01 0.05 -0.04 1.87 1.92 1puzA2 LYS 78 HB3 0.04 0.03 0.10 -0.04 1.79 1.92 1puzA2 LYS 78 HG2 0.09 -0.00 0.01 -0.04 1.46 1.52 1puzA2 LYS 78 HG3 0.11 0.01 -0.37 -0.04 1.46 1.17 1puzA2 LYS 78 HD2 0.09 -0.02 -0.01 -0.04 1.69 1.71 1puzA2 LYS 78 HD3 0.17 -0.03 -0.02 -0.04 1.68 1.76 1puzA2 LYS 78 HE2 0.15 0.01 -0.05 -0.04 2.99 3.06 1puzA2 LYS 78 HE3 0.10 0.02 -0.06 -0.04 2.99 3.02 1puzA2 ILE 79 H -0.02 0.49 -0.09 -0.55 8.25 8.08 1puzA2 ILE 79 HA 0.01 -0.04 0.33 -0.75 4.18 3.73 1puzA2 ILE 79 HB -0.21 0.10 0.15 -0.04 1.89 1.89 1puzA2 ILE 79 HG12 -0.07 -0.08 0.02 -0.04 1.49 1.32 1puzA2 ILE 79 HG13 0.02 -0.11 0.10 -0.04 1.21 1.19 1puzA2 ILE 79 HG23 -0.98 -0.02 -0.14 -0.04 0.93 -0.25 1puzA2 ILE 79 HD13 -0.19 -0.06 -0.07 -0.04 0.88 0.51 1puzA2 ARG 80 H -0.11 0.66 -0.29 -0.55 8.46 8.16 1puzA2 ARG 80 HA -0.16 -0.10 0.27 -0.75 4.34 3.60 1puzA2 ARG 80 HB2 -0.09 -0.02 0.13 -0.04 1.90 1.88 1puzA2 ARG 80 HB3 -0.06 0.09 0.23 -0.04 1.80 2.02 1puzA2 ARG 80 HG2 -0.05 0.00 -0.33 -0.04 1.67 1.25 1puzA2 ARG 80 HG3 -0.07 -0.08 0.00 -0.04 1.67 1.48 1puzA2 ARG 80 HD2 -0.05 0.07 -0.01 -0.04 3.22 3.19 1puzA2 ARG 80 HD3 -0.04 -0.02 -0.03 -0.04 3.22 3.08 1puzA2 ARG 81 H -0.03 0.51 -0.34 -0.55 8.46 8.04 1puzA2 ARG 81 HA -0.01 -0.06 0.35 -0.75 4.34 3.87 1puzA2 ARG 81 HB2 0.01 0.11 0.23 -0.04 1.90 2.20 1puzA2 ARG 81 HB3 0.03 -0.07 0.11 -0.04 1.80 1.82 1puzA2 ARG 81 HG2 0.01 -0.02 0.05 -0.04 1.67 1.67 1puzA2 ARG 81 HG3 0.01 -0.05 0.02 -0.04 1.67 1.61 1puzA2 ARG 81 HD2 0.03 -0.00 -0.04 -0.04 3.22 3.17 1puzA2 ARG 81 HD3 0.02 -0.02 -0.08 -0.04 3.22 3.10 1puzA2 ALA 82 H 0.04 0.34 -0.08 -0.55 8.40 8.15 1puzA2 ALA 82 HA 0.07 -0.01 0.18 -0.75 4.34 3.82 1puzA2 ALA 82 HB3 0.20 -0.02 0.07 -0.04 1.41 1.62