============================================================================= 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 2.203 -13.383 -3.473 -99.200 -91.000 PHE 14 1.000 -13.250 -6.061 -4.369 -99.200 -91.000 PHE 27 1.000 -4.563 4.233 -3.919 -99.200 -91.000 PHE 30 1.000 1.157 2.167 -3.520 -99.200 -91.000 PHE 35 1.000 -0.511 -5.064 -9.760 -99.200 -91.000 HIS 37 0.900 6.466 -10.822 -8.920 -99.200 -91.000 PHE 46 1.000 1.139 -2.360 -1.139 -99.200 -91.000 PHE 52 1.000 -6.026 4.759 8.218 -99.200 -91.000 HIS 64 0.900 -5.335 16.171 8.711 -99.200 -91.000 HIS 71 0.900 4.444 -5.983 11.413 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1puzA5 MET 1 HA -0.01 -0.08 0.19 -0.75 4.52 3.87 1puzA5 MET 1 HB2 -0.01 -0.00 0.03 -0.04 2.15 2.14 1puzA5 MET 1 HB3 -0.01 -0.04 -0.13 -0.04 2.03 1.82 1puzA5 MET 1 HG2 -0.01 -0.02 0.01 -0.04 2.63 2.57 1puzA5 MET 1 HG3 -0.00 0.02 0.02 -0.04 2.56 2.55 1puzA5 MET 1 HE3 -0.00 -0.00 -0.01 -0.04 2.10 2.04 1puzA5 MET 2 H -0.02 0.21 0.08 -0.55 8.47 8.20 1puzA5 MET 2 HA -0.01 0.03 0.43 -0.75 4.52 4.21 1puzA5 MET 2 HB2 -0.02 0.19 -0.45 -0.04 2.15 1.82 1puzA5 MET 2 HB3 -0.04 -0.04 -0.13 -0.04 2.03 1.78 1puzA5 MET 2 HG2 -0.03 -0.11 -0.05 -0.04 2.63 2.40 1puzA5 MET 2 HG3 -0.02 -0.15 0.14 -0.04 2.56 2.49 1puzA5 MET 2 HE3 -0.03 -0.04 0.02 -0.04 2.10 2.01 1puzA5 VAL 3 H -0.00 0.11 0.11 -0.55 8.24 7.91 1puzA5 VAL 3 HA 0.02 0.14 0.65 -0.75 4.13 4.19 1puzA5 VAL 3 HB 0.02 -0.00 0.01 -0.04 2.12 2.11 1puzA5 VAL 3 HG13 0.05 0.02 0.03 -0.04 0.97 1.04 1puzA5 VAL 3 HG23 0.01 -0.00 -0.03 -0.04 0.95 0.89 1puzA5 PHE 4 H 0.16 0.12 0.14 -0.55 8.34 8.21 1puzA5 PHE 4 HA -0.04 0.06 0.45 -0.75 4.62 4.34 1puzA5 PHE 4 HB2 -0.05 -0.03 0.19 -0.04 3.15 3.22 1puzA5 PHE 4 HB3 -0.05 0.01 0.21 -0.04 3.06 3.19 1puzA5 PHE 4 HD2 -0.07 -0.06 -0.14 -0.04 7.28 6.96 1puzA5 PHE 4 HE2 -0.15 -0.11 -0.21 -0.04 7.38 6.87 1puzA5 PHE 4 HZ -0.28 0.38 -0.08 -0.04 7.32 7.31 1puzA5 ASP 5 H 0.05 0.22 0.33 -0.55 8.40 8.46 1puzA5 ASP 5 HA 0.13 0.23 0.62 -0.75 4.63 4.85 1puzA5 ASP 5 HB2 0.02 -0.07 -0.02 -0.04 2.71 2.59 1puzA5 ASP 5 HB3 0.03 -0.10 0.18 -0.04 2.70 2.76 1puzA5 ASP 6 H 0.04 0.22 0.15 -0.55 8.40 8.26 1puzA5 ASP 6 HA 0.05 0.14 0.36 -0.75 4.63 4.42 1puzA5 ASP 6 HB2 0.01 -0.04 0.13 -0.04 2.71 2.76 1puzA5 ASP 6 HB3 0.02 0.07 0.03 -0.04 2.70 2.78 1puzA5 ILE 7 H -0.01 0.09 -0.16 -0.55 8.25 7.62 1puzA5 ILE 7 HA -0.05 0.09 0.36 -0.75 4.18 3.83 1puzA5 ILE 7 HB -0.03 -0.02 0.04 -0.04 1.89 1.84 1puzA5 ILE 7 HG12 -0.06 0.09 0.01 -0.04 1.49 1.49 1puzA5 ILE 7 HG13 -0.05 -0.02 0.02 -0.04 1.21 1.13 1puzA5 ILE 7 HG23 -0.08 0.02 -0.07 -0.04 0.93 0.76 1puzA5 ILE 7 HD13 -0.02 -0.01 0.03 -0.04 0.88 0.85 1puzA5 ALA 8 H -0.03 0.03 -0.25 -0.55 8.40 7.60 1puzA5 ALA 8 HA -0.07 0.07 0.28 -0.75 4.34 3.86 1puzA5 ALA 8 HB3 -0.16 0.11 0.11 -0.04 1.41 1.42 1puzA5 LYS 9 H -0.03 0.41 -0.20 -0.55 8.42 8.05 1puzA5 LYS 9 HA -0.01 0.03 0.45 -0.75 4.32 4.02 1puzA5 LYS 9 HB2 0.03 -0.01 0.10 -0.04 1.87 1.94 1puzA5 LYS 9 HB3 0.12 0.03 0.04 -0.04 1.79 1.94 1puzA5 LYS 9 HG2 -0.02 0.05 -0.01 -0.04 1.46 1.44 1puzA5 LYS 9 HG3 0.26 -0.04 0.04 -0.04 1.46 1.67 1puzA5 LYS 9 HD2 -0.21 0.10 0.01 -0.04 1.69 1.54 1puzA5 LYS 9 HD3 -0.16 -0.08 -0.04 -0.04 1.68 1.36 1puzA5 LYS 9 HE2 0.05 0.00 -0.05 -0.04 2.99 2.95 1puzA5 LYS 9 HE3 0.08 0.08 -0.07 -0.04 2.99 3.03 1puzA5 ARG 10 H 0.02 0.78 0.07 -0.55 8.46 8.77 1puzA5 ARG 10 HA 0.05 -0.02 0.35 -0.75 4.34 3.97 1puzA5 ARG 10 HB2 -0.06 0.04 0.22 -0.04 1.90 2.06 1puzA5 ARG 10 HB3 -0.07 -0.04 -0.01 -0.04 1.80 1.64 1puzA5 ARG 10 HG2 0.03 -0.02 0.02 -0.04 1.67 1.66 1puzA5 ARG 10 HG3 0.01 0.09 -0.16 -0.04 1.67 1.56 1puzA5 ARG 10 HD2 -0.07 0.02 -0.03 -0.04 3.22 3.10 1puzA5 ARG 10 HD3 -0.01 0.00 -0.03 -0.04 3.22 3.14 1puzA5 LYS 11 H -0.01 0.86 -0.19 -0.55 8.42 8.53 1puzA5 LYS 11 HA 0.11 -0.02 0.31 -0.75 4.32 3.98 1puzA5 LYS 11 HB2 -0.02 -0.05 -0.00 -0.04 1.87 1.76 1puzA5 LYS 11 HB3 0.00 0.17 0.08 -0.04 1.79 2.00 1puzA5 LYS 11 HG2 0.03 -0.01 -0.10 -0.04 1.46 1.34 1puzA5 LYS 11 HG3 0.08 0.01 -0.25 -0.04 1.46 1.26 1puzA5 LYS 11 HD2 0.20 0.02 -0.10 -0.04 1.69 1.76 1puzA5 LYS 11 HD3 0.04 -0.05 -0.06 -0.04 1.68 1.57 1puzA5 LYS 11 HE2 0.03 -0.02 -0.07 -0.04 2.99 2.88 1puzA5 LYS 11 HE3 0.04 0.02 -0.08 -0.04 2.99 2.94 1puzA5 ILE 12 H 0.05 0.40 -0.21 -0.55 8.25 7.94 1puzA5 ILE 12 HA 0.14 -0.01 0.29 -0.75 4.18 3.85 1puzA5 ILE 12 HB 0.07 0.19 0.26 -0.04 1.89 2.37 1puzA5 ILE 12 HG12 -0.13 -0.07 0.02 -0.04 1.49 1.26 1puzA5 ILE 12 HG13 0.33 -0.04 0.02 -0.04 1.21 1.49 1puzA5 ILE 12 HG23 0.14 -0.05 -0.09 -0.04 0.93 0.89 1puzA5 ILE 12 HD13 -0.01 0.01 -0.01 -0.04 0.88 0.82 1puzA5 ARG 13 H 0.05 0.34 -0.23 -0.55 8.46 8.07 1puzA5 ARG 13 HA -0.06 -0.00 0.52 -0.75 4.34 4.04 1puzA5 ARG 13 HB2 -0.03 0.04 0.12 -0.04 1.90 2.00 1puzA5 ARG 13 HB3 0.00 0.02 -0.06 -0.04 1.80 1.71 1puzA5 ARG 13 HG2 -0.11 -0.03 -0.01 -0.04 1.67 1.49 1puzA5 ARG 13 HG3 -0.18 -0.03 -0.01 -0.04 1.67 1.41 1puzA5 ARG 13 HD2 -0.21 0.00 -0.04 -0.04 3.22 2.93 1puzA5 ARG 13 HD3 -0.17 0.00 -0.03 -0.04 3.22 2.98 1puzA5 PHE 14 H 0.19 0.85 0.13 -0.55 8.34 8.95 1puzA5 PHE 14 HA -0.04 -0.07 0.30 -0.75 4.62 4.05 1puzA5 PHE 14 HB2 -0.02 0.10 -0.02 -0.04 3.15 3.17 1puzA5 PHE 14 HB3 -0.02 0.03 0.00 -0.04 3.06 3.03 1puzA5 PHE 14 HD2 -0.02 0.01 -0.05 -0.04 7.28 7.18 1puzA5 PHE 14 HE2 -0.01 -0.03 -0.01 -0.04 7.38 7.28 1puzA5 PHE 14 HZ -0.01 -0.04 -0.01 -0.04 7.32 7.23 1puzA5 GLN 15 H 0.06 0.41 -0.79 -0.55 8.47 7.61 1puzA5 GLN 15 HA -0.02 0.01 0.64 -0.75 4.36 4.23 1puzA5 GLN 15 HB2 0.06 0.15 0.03 -0.04 2.15 2.34 1puzA5 GLN 15 HB3 0.01 -0.03 -0.11 -0.04 2.02 1.85 1puzA5 GLN 15 HG2 0.08 -0.07 -0.12 -0.04 2.40 2.25 1puzA5 GLN 15 HG3 0.06 -0.09 -0.12 -0.04 2.39 2.20 1puzA5 GLN 15 HE21 0.03 -0.07 -0.06 -0.04 6.97 6.83 1puzA5 GLN 15 HE22 0.00 -0.03 -0.05 -0.04 7.69 7.57 1puzA5 THR 16 H -0.13 0.26 0.10 -0.55 8.28 7.95 1puzA5 THR 16 HA -0.41 0.02 0.39 -0.75 4.39 3.63 1puzA5 THR 16 HB -1.39 -0.22 0.22 -0.04 4.32 2.89 1puzA5 THR 16 HG23 -0.47 -0.02 0.11 -0.04 1.22 0.81 1puzA5 ARG 17 H -0.61 0.20 0.22 -0.55 8.46 7.71 1puzA5 ARG 17 HA -0.10 0.14 0.34 -0.75 4.34 3.97 1puzA5 ARG 17 HB2 -0.08 0.39 -0.34 -0.04 1.90 1.83 1puzA5 ARG 17 HB3 0.01 -0.38 -0.00 -0.04 1.80 1.39 1puzA5 ARG 17 HG2 -0.03 -0.13 0.09 -0.04 1.67 1.55 1puzA5 ARG 17 HG3 -0.06 -0.08 0.19 -0.04 1.67 1.68 1puzA5 ARG 17 HD2 -0.12 0.53 0.15 -0.04 3.22 3.74 1puzA5 ARG 17 HD3 -0.08 -0.11 0.07 -0.04 3.22 3.06 1puzA5 ARG 18 H 0.01 0.24 0.10 -0.55 8.46 8.26 1puzA5 ARG 18 HA 0.14 0.18 0.78 -0.75 4.34 4.69 1puzA5 ARG 18 HB2 0.04 0.01 0.14 -0.04 1.90 2.04 1puzA5 ARG 18 HB3 0.05 0.08 0.06 -0.04 1.80 1.95 1puzA5 ARG 18 HG2 0.00 0.01 0.06 -0.04 1.67 1.70 1puzA5 ARG 18 HG3 0.01 0.01 -0.14 -0.04 1.67 1.51 1puzA5 ARG 18 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.16 1puzA5 ARG 18 HD3 0.01 0.03 -0.00 -0.04 3.22 3.21 1puzA5 GLY 19 H 0.06 0.07 -0.48 -0.55 8.43 7.53 1puzA5 GLY 19 HA2 0.02 0.10 0.33 -0.51 4.01 3.94 1puzA5 GLY 19 HA3 0.03 -0.09 0.32 -0.51 4.01 3.76 1puzA5 LEU 20 H 0.04 0.03 -0.10 -0.55 8.37 7.79 1puzA5 LEU 20 HA -0.01 0.20 0.78 -0.75 4.35 4.56 1puzA5 LEU 20 HB2 -0.03 -0.05 0.03 -0.04 1.64 1.55 1puzA5 LEU 20 HB3 -0.05 -0.07 -0.06 -0.04 1.64 1.42 1puzA5 LEU 20 HG -0.05 0.07 -0.10 -0.04 1.64 1.52 1puzA5 LEU 20 HD13 -0.03 0.02 0.04 -0.04 0.93 0.91 1puzA5 LEU 20 HD23 -0.01 -0.05 -0.11 -0.04 0.89 0.68 1puzA5 LEU 21 H -0.01 0.19 0.17 -0.55 8.37 8.18 1puzA5 LEU 21 HA -0.00 0.17 0.34 -0.75 4.35 4.10 1puzA5 LEU 21 HB2 -0.01 0.09 0.18 -0.04 1.64 1.86 1puzA5 LEU 21 HB3 -0.02 -0.10 0.22 -0.04 1.64 1.70 1puzA5 LEU 21 HG -0.02 -0.00 -0.11 -0.04 1.64 1.47 1puzA5 LEU 21 HD13 -0.00 0.02 -0.02 -0.04 0.93 0.88 1puzA5 LEU 21 HD23 -0.01 0.01 0.03 -0.04 0.89 0.88 1puzA5 GLU 22 H -0.04 0.14 0.01 -0.55 8.60 8.17 1puzA5 GLU 22 HA -0.04 0.09 0.34 -0.75 4.29 3.92 1puzA5 GLU 22 HB2 -0.05 0.00 0.12 -0.04 2.09 2.12 1puzA5 GLU 22 HB3 -0.08 0.01 -0.01 -0.04 1.99 1.86 1puzA5 GLU 22 HG2 -0.07 0.07 -0.01 -0.04 2.34 2.29 1puzA5 GLU 22 HG3 -0.06 -0.01 0.05 -0.04 2.34 2.29 1puzA5 LEU 23 H -0.09 -0.05 -0.53 -0.55 8.37 7.16 1puzA5 LEU 23 HA -0.35 0.03 0.40 -0.75 4.35 3.68 1puzA5 LEU 23 HB2 -0.11 -0.13 0.06 -0.04 1.64 1.43 1puzA5 LEU 23 HB3 -0.03 0.04 0.11 -0.04 1.64 1.71 1puzA5 LEU 23 HG -0.03 -0.08 0.07 -0.04 1.64 1.55 1puzA5 LEU 23 HD13 -1.14 0.03 0.04 -0.04 0.93 -0.19 1puzA5 LEU 23 HD23 -0.16 0.02 0.05 -0.04 0.89 0.76 1puzA5 ASP 24 H 0.01 1.06 0.11 -0.55 8.40 9.04 1puzA5 ASP 24 HA 0.25 0.01 0.36 -0.75 4.63 4.50 1puzA5 ASP 24 HB2 0.06 -0.03 0.15 -0.04 2.71 2.85 1puzA5 ASP 24 HB3 0.03 0.17 0.17 -0.04 2.70 3.03 1puzA5 LEU 25 H -0.01 0.42 -0.37 -0.55 8.37 7.86 1puzA5 LEU 25 HA 0.04 0.04 0.53 -0.75 4.35 4.20 1puzA5 LEU 25 HB2 -0.02 0.08 0.12 -0.04 1.64 1.78 1puzA5 LEU 25 HB3 0.01 -0.05 0.06 -0.04 1.64 1.62 1puzA5 LEU 25 HG -0.01 0.17 -0.18 -0.04 1.64 1.57 1puzA5 LEU 25 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.81 1puzA5 LEU 25 HD23 0.01 -0.02 -0.12 -0.04 0.89 0.72 1puzA5 ILE 26 H -0.11 0.92 0.25 -0.55 8.25 8.76 1puzA5 ILE 26 HA -0.04 0.01 0.43 -0.75 4.18 3.82 1puzA5 ILE 26 HB -0.49 0.07 0.30 -0.04 1.89 1.74 1puzA5 ILE 26 HG12 -0.13 0.05 0.01 -0.04 1.49 1.38 1puzA5 ILE 26 HG13 -0.13 0.14 0.01 -0.04 1.21 1.18 1puzA5 ILE 26 HG23 -0.36 -0.02 -0.10 -0.04 0.93 0.41 1puzA5 ILE 26 HD13 -0.23 -0.06 -0.21 -0.04 0.88 0.34 1puzA5 PHE 27 H -0.32 0.64 -0.03 -0.55 8.34 8.07 1puzA5 PHE 27 HA 0.37 -0.11 0.33 -0.75 4.62 4.45 1puzA5 PHE 27 HB2 0.05 0.22 0.01 -0.04 3.15 3.38 1puzA5 PHE 27 HB3 0.11 -0.04 0.04 -0.04 3.06 3.12 1puzA5 PHE 27 HD2 0.06 0.01 -0.02 -0.04 7.28 7.29 1puzA5 PHE 27 HE2 -0.12 0.00 0.03 -0.04 7.38 7.25 1puzA5 PHE 27 HZ -0.07 0.03 -0.03 -0.04 7.32 7.20 1puzA5 GLY 28 H 0.14 0.42 -0.96 -0.55 8.43 7.48 1puzA5 GLY 28 HA2 0.10 -0.03 0.40 -0.51 4.01 3.97 1puzA5 GLY 28 HA3 0.08 0.07 0.38 -0.51 4.01 4.04 1puzA5 ARG 29 H 0.11 0.35 0.14 -0.55 8.46 8.51 1puzA5 ARG 29 HA 0.08 0.10 0.66 -0.75 4.34 4.43 1puzA5 ARG 29 HB2 0.08 0.06 0.18 -0.04 1.90 2.17 1puzA5 ARG 29 HB3 0.08 0.02 -0.03 -0.04 1.80 1.83 1puzA5 ARG 29 HG2 0.05 -0.03 -0.04 -0.04 1.67 1.61 1puzA5 ARG 29 HG3 0.04 -0.00 0.02 -0.04 1.67 1.69 1puzA5 ARG 29 HD2 0.04 0.00 -0.01 -0.04 3.22 3.22 1puzA5 ARG 29 HD3 0.05 -0.01 0.01 -0.04 3.22 3.24 1puzA5 PHE 30 H 0.25 0.65 0.16 -0.55 8.34 8.84 1puzA5 PHE 30 HA 0.09 0.03 0.35 -0.75 4.62 4.33 1puzA5 PHE 30 HB2 0.03 0.05 -0.01 -0.04 3.15 3.18 1puzA5 PHE 30 HB3 0.11 0.05 -0.09 -0.04 3.06 3.09 1puzA5 PHE 30 HD2 0.25 0.02 0.01 -0.04 7.28 7.51 1puzA5 PHE 30 HE2 0.28 -0.00 -0.02 -0.04 7.38 7.60 1puzA5 PHE 30 HZ -0.47 -0.01 -0.04 -0.04 7.32 6.76 1puzA5 MET 31 H 0.37 0.37 -0.16 -0.55 8.47 8.51 1puzA5 MET 31 HA -0.32 -0.20 0.46 -0.75 4.52 3.71 1puzA5 MET 31 HB2 0.26 0.34 0.20 -0.04 2.15 2.91 1puzA5 MET 31 HB3 -0.01 0.08 -0.04 -0.04 2.03 2.02 1puzA5 MET 31 HG2 -0.05 0.03 -0.02 -0.04 2.63 2.56 1puzA5 MET 31 HG3 0.14 -0.22 0.11 -0.04 2.56 2.55 1puzA5 MET 31 HE3 -0.06 0.00 -0.07 -0.04 2.10 1.93 1puzA5 GLU 32 H 0.10 0.34 -0.37 -0.55 8.60 8.12 1puzA5 GLU 32 HA 0.22 -0.04 0.27 -0.75 4.29 3.99 1puzA5 GLU 32 HB2 0.08 0.33 0.35 -0.04 2.09 2.81 1puzA5 GLU 32 HB3 0.07 -0.01 0.04 -0.04 1.99 2.05 1puzA5 GLU 32 HG2 0.10 -0.05 0.11 -0.04 2.34 2.47 1puzA5 GLU 32 HG3 0.08 -0.00 0.09 -0.04 2.34 2.47 1puzA5 LYS 33 H 0.01 0.45 -0.64 -0.55 8.42 7.69 1puzA5 LYS 33 HA 0.02 0.09 0.79 -0.75 4.32 4.47 1puzA5 LYS 33 HB2 0.01 0.12 0.14 -0.04 1.87 2.10 1puzA5 LYS 33 HB3 0.02 -0.09 0.02 -0.04 1.79 1.71 1puzA5 LYS 33 HG2 0.03 -0.06 -0.03 -0.04 1.46 1.37 1puzA5 LYS 33 HG3 0.04 -0.03 -0.20 -0.04 1.46 1.23 1puzA5 LYS 33 HD2 0.06 -0.06 -0.10 -0.04 1.69 1.54 1puzA5 LYS 33 HD3 0.07 0.05 -0.17 -0.04 1.68 1.59 1puzA5 LYS 33 HE2 0.06 0.01 -0.04 -0.04 2.99 2.99 1puzA5 LYS 33 HE3 0.04 -0.03 -0.03 -0.04 2.99 2.94 1puzA5 GLU 34 H -0.17 0.62 0.27 -0.55 8.60 8.78 1puzA5 GLU 34 HA -0.08 0.07 0.57 -0.75 4.29 4.10 1puzA5 GLU 34 HB2 -0.58 0.06 0.11 -0.04 2.09 1.64 1puzA5 GLU 34 HB3 -0.27 -0.06 0.03 -0.04 1.99 1.64 1puzA5 GLU 34 HG2 0.33 -0.03 -0.05 -0.04 2.34 2.55 1puzA5 GLU 34 HG3 0.10 -0.05 -0.02 -0.04 2.34 2.32 1puzA5 PHE 35 H -0.09 0.03 0.24 -0.55 8.34 7.97 1puzA5 PHE 35 HA -0.29 -0.08 0.30 -0.75 4.62 3.79 1puzA5 PHE 35 HB2 -0.10 -0.05 0.08 -0.04 3.15 3.03 1puzA5 PHE 35 HB3 -0.09 -0.01 0.01 -0.04 3.06 2.94 1puzA5 PHE 35 HD2 -0.04 0.03 -0.23 -0.04 7.28 6.99 1puzA5 PHE 35 HE2 0.00 -0.03 -0.10 -0.04 7.38 7.21 1puzA5 PHE 35 HZ 0.02 -0.04 -0.07 -0.04 7.32 7.19 1puzA5 GLU 36 H 0.01 0.28 -1.20 -0.55 8.60 7.14 1puzA5 GLU 36 HA -0.20 -0.05 0.22 -0.75 4.29 3.51 1puzA5 GLU 36 HB2 0.00 0.24 -0.14 -0.04 2.09 2.15 1puzA5 GLU 36 HB3 -0.03 -0.01 -0.01 -0.04 1.99 1.90 1puzA5 GLU 36 HG2 -0.03 -0.08 0.01 -0.04 2.34 2.20 1puzA5 GLU 36 HG3 -0.06 -0.10 -0.03 -0.04 2.34 2.11 1puzA5 HIS 37 H -0.08 0.40 -0.24 -0.55 8.41 7.96 1puzA5 HIS 37 HA -0.16 0.14 0.59 -0.75 4.63 4.44 1puzA5 HIS 37 HB2 -0.10 0.00 -0.28 -0.04 3.26 2.85 1puzA5 HIS 37 HB3 -0.07 -0.08 0.12 -0.04 3.20 3.14 1puzA5 HIS 37 HD2 -0.06 -0.06 0.02 -0.04 6.97 6.83 1puzA5 HIS 37 HE1 -0.09 -0.05 0.02 -0.04 7.75 7.59 1puzA5 LEU 38 H -0.23 0.27 -0.11 -0.55 8.37 7.75 1puzA5 LEU 38 HA -0.14 -0.03 0.33 -0.75 4.35 3.75 1puzA5 LEU 38 HB2 -0.32 0.03 0.02 -0.04 1.64 1.33 1puzA5 LEU 38 HB3 -0.34 -0.04 -0.08 -0.04 1.64 1.13 1puzA5 LEU 38 HG -0.41 0.16 -0.77 -0.04 1.64 0.58 1puzA5 LEU 38 HD13 -1.16 -0.01 -0.07 -0.04 0.93 -0.35 1puzA5 LEU 38 HD23 -0.48 -0.01 -0.10 -0.04 0.89 0.25 1puzA5 SER 39 H -0.04 0.02 0.17 -0.55 8.46 8.06 1puzA5 SER 39 HA 0.10 0.27 0.52 -0.75 4.49 4.63 1puzA5 SER 39 HB2 0.03 -0.35 0.08 -0.04 3.95 3.67 1puzA5 SER 39 HB3 0.05 0.00 0.20 -0.04 3.93 4.14 1puzA5 ASP 40 H 0.20 0.18 0.19 -0.55 8.40 8.43 1puzA5 ASP 40 HA -0.00 0.17 0.44 -0.75 4.63 4.49 1puzA5 ASP 40 HB2 0.11 -0.01 0.10 -0.04 2.71 2.87 1puzA5 ASP 40 HB3 0.29 0.04 0.11 -0.04 2.70 3.10 1puzA5 LYS 41 H 0.05 0.10 0.05 -0.55 8.42 8.06 1puzA5 LYS 41 HA -0.01 0.14 0.45 -0.75 4.32 4.15 1puzA5 LYS 41 HB2 0.02 0.03 0.12 -0.04 1.87 1.99 1puzA5 LYS 41 HB3 0.02 -0.01 0.07 -0.04 1.79 1.83 1puzA5 LYS 41 HG2 -0.01 0.02 -0.05 -0.04 1.46 1.38 1puzA5 LYS 41 HG3 -0.04 0.00 0.08 -0.04 1.46 1.46 1puzA5 LYS 41 HD2 -0.02 0.03 0.02 -0.04 1.69 1.68 1puzA5 LYS 41 HD3 0.01 -0.01 0.03 -0.04 1.68 1.66 1puzA5 LYS 41 HE2 0.02 -0.00 0.01 -0.04 2.99 2.98 1puzA5 LYS 41 HE3 0.02 0.01 -0.00 -0.04 2.99 2.97 1puzA5 GLU 42 H 0.02 -0.02 -0.31 -0.55 8.60 7.75 1puzA5 GLU 42 HA 0.07 0.08 0.37 -0.75 4.29 4.06 1puzA5 GLU 42 HB2 0.00 -0.10 0.09 -0.04 2.09 2.04 1puzA5 GLU 42 HB3 0.09 0.07 -0.01 -0.04 1.99 2.10 1puzA5 GLU 42 HG2 0.08 0.03 0.02 -0.04 2.34 2.43 1puzA5 GLU 42 HG3 0.04 -0.06 0.05 -0.04 2.34 2.33 1puzA5 LEU 43 H -0.09 0.54 -0.42 -0.55 8.37 7.86 1puzA5 LEU 43 HA -0.13 -0.01 0.28 -0.75 4.35 3.73 1puzA5 LEU 43 HB2 -0.31 0.13 0.18 -0.04 1.64 1.60 1puzA5 LEU 43 HB3 -0.28 -0.02 -0.08 -0.04 1.64 1.22 1puzA5 LEU 43 HG -0.39 0.06 -0.19 -0.04 1.64 1.08 1puzA5 LEU 43 HD13 -1.51 -0.04 -0.16 -0.04 0.93 -0.83 1puzA5 LEU 43 HD23 -0.31 -0.03 -0.11 -0.04 0.89 0.40 1puzA5 SER 44 H -0.06 0.38 -0.23 -0.55 8.46 8.00 1puzA5 SER 44 HA -0.02 0.05 0.31 -0.75 4.49 4.07 1puzA5 SER 44 HB2 -0.04 0.05 0.16 -0.04 3.95 4.09 1puzA5 SER 44 HB3 -0.05 0.02 0.06 -0.04 3.93 3.92 1puzA5 GLU 45 H 0.02 0.34 -0.20 -0.55 8.60 8.22 1puzA5 GLU 45 HA 0.02 -0.02 0.38 -0.75 4.29 3.91 1puzA5 GLU 45 HB2 0.13 0.05 0.17 -0.04 2.09 2.40 1puzA5 GLU 45 HB3 0.06 0.02 0.09 -0.04 1.99 2.12 1puzA5 GLU 45 HG2 0.02 0.13 0.19 -0.04 2.34 2.64 1puzA5 GLU 45 HG3 0.01 -0.05 0.06 -0.04 2.34 2.31 1puzA5 PHE 46 H 0.31 0.72 0.02 -0.55 8.34 8.84 1puzA5 PHE 46 HA 0.10 -0.06 0.35 -0.75 4.62 4.26 1puzA5 PHE 46 HB2 0.02 0.13 0.16 -0.04 3.15 3.42 1puzA5 PHE 46 HB3 0.05 0.05 -0.04 -0.04 3.06 3.08 1puzA5 PHE 46 HD2 0.12 0.04 -0.02 -0.04 7.28 7.38 1puzA5 PHE 46 HE2 0.20 -0.01 -0.03 -0.04 7.38 7.51 1puzA5 PHE 46 HZ -0.35 -0.01 -0.04 -0.04 7.32 6.88 1puzA5 SER 47 H 0.14 0.56 -0.37 -0.55 8.46 8.23 1puzA5 SER 47 HA 0.09 0.04 0.37 -0.75 4.49 4.23 1puzA5 SER 47 HB2 0.02 -0.01 -0.07 -0.04 3.95 3.84 1puzA5 SER 47 HB3 0.04 -0.06 0.00 -0.04 3.93 3.88 1puzA5 GLU 48 H 0.05 0.47 -0.02 -0.55 8.60 8.55 1puzA5 GLU 48 HA -0.00 0.06 0.49 -0.75 4.29 4.08 1puzA5 GLU 48 HB2 0.02 0.06 0.21 -0.04 2.09 2.35 1puzA5 GLU 48 HB3 0.03 -0.11 -0.06 -0.04 1.99 1.80 1puzA5 GLU 48 HG2 0.00 -0.03 0.03 -0.04 2.34 2.29 1puzA5 GLU 48 HG3 0.00 0.05 -0.01 -0.04 2.34 2.33 1puzA5 ILE 49 H 0.03 0.75 -0.02 -0.55 8.25 8.47 1puzA5 ILE 49 HA 0.07 0.02 0.50 -0.75 4.18 4.01 1puzA5 ILE 49 HB -0.02 0.04 -0.04 -0.04 1.89 1.83 1puzA5 ILE 49 HG12 0.05 0.02 -0.08 -0.04 1.49 1.44 1puzA5 ILE 49 HG13 0.06 -0.07 -0.09 -0.04 1.21 1.08 1puzA5 ILE 49 HG23 -0.11 0.01 -0.18 -0.04 0.93 0.60 1puzA5 ILE 49 HD13 0.00 0.01 -0.15 -0.04 0.88 0.71 1puzA5 LEU 50 H 0.02 0.98 0.09 -0.55 8.37 8.91 1puzA5 LEU 50 HA 0.05 -0.05 0.32 -0.75 4.35 3.92 1puzA5 LEU 50 HB2 0.08 0.08 0.14 -0.04 1.64 1.89 1puzA5 LEU 50 HB3 0.04 -0.02 -0.03 -0.04 1.64 1.59 1puzA5 LEU 50 HG 0.03 -0.00 0.12 -0.04 1.64 1.75 1puzA5 LEU 50 HD13 0.32 -0.04 -0.02 -0.04 0.93 1.15 1puzA5 LEU 50 HD23 0.08 -0.03 0.02 -0.04 0.89 0.93 1puzA5 GLU 51 H 0.01 0.10 -1.15 -0.55 8.60 7.01 1puzA5 GLU 51 HA -0.04 -0.01 0.24 -0.75 4.29 3.73 1puzA5 GLU 51 HB2 -0.14 0.22 0.06 -0.04 2.09 2.18 1puzA5 GLU 51 HB3 -0.20 -0.17 -0.00 -0.04 1.99 1.58 1puzA5 GLU 51 HG2 -0.03 0.25 0.14 -0.04 2.34 2.66 1puzA5 GLU 51 HG3 -0.05 -0.01 0.23 -0.04 2.34 2.48 1puzA5 PHE 52 H 0.12 0.48 -0.54 -0.55 8.34 7.85 1puzA5 PHE 52 HA 0.00 -0.04 0.60 -0.75 4.62 4.43 1puzA5 PHE 52 HB2 -0.01 0.23 0.07 -0.04 3.15 3.40 1puzA5 PHE 52 HB3 0.00 -0.11 -0.09 -0.04 3.06 2.83 1puzA5 PHE 52 HD2 -0.00 -0.03 0.03 -0.04 7.28 7.24 1puzA5 PHE 52 HE2 0.00 -0.03 0.01 -0.04 7.38 7.33 1puzA5 PHE 52 HZ 0.00 0.02 0.06 -0.04 7.32 7.36 1puzA5 GLN 53 H 0.24 -0.04 0.17 -0.55 8.47 8.30 1puzA5 GLN 53 HA 0.09 0.42 0.62 -0.75 4.36 4.73 1puzA5 GLN 53 HB2 0.05 -0.19 0.20 -0.04 2.15 2.17 1puzA5 GLN 53 HB3 0.05 0.22 0.13 -0.04 2.02 2.37 1puzA5 GLN 53 HG2 0.12 -0.23 0.05 -0.04 2.40 2.31 1puzA5 GLN 53 HG3 0.06 -0.10 0.03 -0.04 2.39 2.34 1puzA5 GLN 53 HE21 0.06 -0.10 0.04 -0.04 6.97 6.93 1puzA5 GLN 53 HE22 0.06 0.09 0.04 -0.04 7.69 7.84 1puzA5 ASP 54 H 0.09 0.18 0.14 -0.55 8.40 8.26 1puzA5 ASP 54 HA 0.10 0.20 0.37 -0.75 4.63 4.55 1puzA5 ASP 54 HB2 0.03 -0.04 0.14 -0.04 2.71 2.81 1puzA5 ASP 54 HB3 0.05 0.03 0.11 -0.04 2.70 2.84 1puzA5 GLN 55 H 0.02 0.11 -0.02 -0.55 8.47 8.04 1puzA5 GLN 55 HA -0.04 0.06 0.33 -0.75 4.36 3.95 1puzA5 GLN 55 HB2 0.00 -0.00 0.11 -0.04 2.15 2.23 1puzA5 GLN 55 HB3 0.01 0.01 0.04 -0.04 2.02 2.04 1puzA5 GLN 55 HG2 -0.03 -0.02 0.05 -0.04 2.40 2.36 1puzA5 GLN 55 HG3 -0.01 0.06 0.01 -0.04 2.39 2.41 1puzA5 GLN 55 HE21 -0.07 -0.00 0.00 -0.04 6.97 6.86 1puzA5 GLN 55 HE22 -0.06 0.03 -0.03 -0.04 7.69 7.59 1puzA5 GLU 56 H 0.03 0.03 -0.28 -0.55 8.60 7.83 1puzA5 GLU 56 HA -0.09 0.03 0.36 -0.75 4.29 3.83 1puzA5 GLU 56 HB2 0.21 -0.05 0.11 -0.04 2.09 2.32 1puzA5 GLU 56 HB3 -0.23 0.08 0.01 -0.04 1.99 1.81 1puzA5 GLU 56 HG2 0.08 0.02 0.03 -0.04 2.34 2.43 1puzA5 GLU 56 HG3 0.12 -0.08 0.06 -0.04 2.34 2.40 1puzA5 LEU 57 H -0.00 0.94 -0.14 -0.55 8.37 8.62 1puzA5 LEU 57 HA -0.17 0.00 0.29 -0.75 4.35 3.71 1puzA5 LEU 57 HB2 0.06 0.13 -0.09 -0.04 1.64 1.70 1puzA5 LEU 57 HB3 -0.01 -0.05 0.16 -0.04 1.64 1.70 1puzA5 LEU 57 HG -0.17 -0.04 -0.28 -0.04 1.64 1.11 1puzA5 LEU 57 HD13 -0.09 -0.01 -0.10 -0.04 0.93 0.69 1puzA5 LEU 57 HD23 -0.10 -0.02 -0.08 -0.04 0.89 0.65 1puzA5 LEU 58 H -0.10 0.92 -0.00 -0.55 8.37 8.65 1puzA5 LEU 58 HA -0.14 0.01 0.36 -0.75 4.35 3.83 1puzA5 LEU 58 HB2 -0.10 0.06 0.09 -0.04 1.64 1.65 1puzA5 LEU 58 HB3 -0.11 0.03 0.11 -0.04 1.64 1.63 1puzA5 LEU 58 HG -0.11 0.03 -0.01 -0.04 1.64 1.51 1puzA5 LEU 58 HD13 -0.14 -0.02 -0.01 -0.04 0.93 0.71 1puzA5 LEU 58 HD23 -0.09 -0.03 -0.02 -0.04 0.89 0.71 1puzA5 ALA 59 H -0.12 0.67 -0.01 -0.55 8.40 8.39 1puzA5 ALA 59 HA -0.14 -0.01 0.40 -0.75 4.34 3.84 1puzA5 ALA 59 HB3 -0.07 -0.00 0.16 -0.04 1.41 1.46 1puzA5 LEU 60 H -0.20 0.84 -0.12 -0.55 8.37 8.35 1puzA5 LEU 60 HA -0.14 0.09 0.27 -0.75 4.35 3.82 1puzA5 LEU 60 HB2 -0.28 0.16 0.17 -0.04 1.64 1.64 1puzA5 LEU 60 HB3 -0.16 -0.03 -0.10 -0.04 1.64 1.31 1puzA5 LEU 60 HG -0.55 -0.16 -0.17 -0.04 1.64 0.72 1puzA5 LEU 60 HD13 -0.81 -0.02 -0.16 -0.04 0.93 -0.11 1puzA5 LEU 60 HD23 -0.12 0.00 -0.42 -0.04 0.89 0.31 1puzA5 ILE 61 H -0.12 0.53 -0.13 -0.55 8.25 7.98 1puzA5 ILE 61 HA -0.07 0.02 0.44 -0.75 4.18 3.82 1puzA5 ILE 61 HB -0.10 0.05 0.22 -0.04 1.89 2.01 1puzA5 ILE 61 HG12 -0.13 0.24 0.00 -0.04 1.49 1.56 1puzA5 ILE 61 HG13 -0.15 -0.11 -0.06 -0.04 1.21 0.85 1puzA5 ILE 61 HG23 -0.07 -0.01 -0.03 -0.04 0.93 0.78 1puzA5 ILE 61 HD13 -0.10 -0.01 -0.03 -0.04 0.88 0.70 1puzA5 ASN 62 H -0.08 0.57 0.11 -0.55 8.53 8.59 1puzA5 ASN 62 HA -0.04 -0.02 0.35 -0.75 4.76 4.29 1puzA5 ASN 62 HB2 -0.07 -0.02 0.05 -0.04 2.88 2.81 1puzA5 ASN 62 HB3 -0.06 -0.05 0.05 -0.04 2.79 2.69 1puzA5 ASN 62 HD21 -0.07 0.04 0.00 -0.04 7.03 6.97 1puzA5 ASN 62 HD22 -0.09 -0.10 -0.02 -0.04 7.74 7.49 1puzA5 GLY 63 H -0.02 0.50 -0.40 -0.55 8.43 7.97 1puzA5 GLY 63 HA2 -0.01 0.11 0.22 -0.51 4.01 3.81 1puzA5 GLY 63 HA3 0.01 0.08 0.86 -0.51 4.01 4.44 1puzA5 HIS 64 H 0.06 0.88 0.08 -0.55 8.41 8.89 1puzA5 HIS 64 HA -0.05 0.13 0.63 -0.75 4.63 4.58 1puzA5 HIS 64 HB2 -0.08 -0.02 0.17 -0.04 3.26 3.30 1puzA5 HIS 64 HB3 -0.08 -0.12 0.09 -0.04 3.20 3.04 1puzA5 HIS 64 HD2 -0.04 0.08 -0.17 -0.04 6.97 6.80 1puzA5 HIS 64 HE1 -0.02 -0.03 -0.02 -0.04 7.75 7.63 1puzA5 SER 65 H -0.01 -0.06 -0.14 -0.55 8.46 7.70 1puzA5 SER 65 HA -0.05 0.04 0.33 -0.75 4.49 4.05 1puzA5 SER 65 HB2 -0.32 0.01 0.07 -0.04 3.95 3.67 1puzA5 SER 65 HB3 -0.43 0.12 0.00 -0.04 3.93 3.58 1puzA5 GLU 66 H 0.01 0.09 0.16 -0.55 8.60 8.31 1puzA5 GLU 66 HA -0.02 0.30 0.87 -0.75 4.29 4.69 1puzA5 GLU 66 HB2 0.02 -0.05 -0.01 -0.04 2.09 2.01 1puzA5 GLU 66 HB3 0.03 -0.05 -0.02 -0.04 1.99 1.91 1puzA5 GLU 66 HG2 -0.02 0.19 -0.27 -0.04 2.34 2.20 1puzA5 GLU 66 HG3 -0.01 -0.04 -0.05 -0.04 2.34 2.20 1puzA5 THR 67 H 0.04 0.26 0.10 -0.55 8.28 8.13 1puzA5 THR 67 HA 0.17 0.18 0.94 -0.75 4.39 4.93 1puzA5 THR 67 HB 0.13 0.12 -0.11 -0.04 4.32 4.41 1puzA5 THR 67 HG23 0.04 0.00 0.02 -0.04 1.22 1.24 1puzA5 ASP 68 H 0.07 0.24 0.06 -0.55 8.40 8.23 1puzA5 ASP 68 HA 0.03 0.18 0.61 -0.75 4.63 4.70 1puzA5 ASP 68 HB2 0.04 0.02 0.09 -0.04 2.71 2.81 1puzA5 ASP 68 HB3 0.02 0.02 0.13 -0.04 2.70 2.82 1puzA5 LYS 69 H 0.05 0.14 -0.75 -0.55 8.42 7.31 1puzA5 LYS 69 HA 0.03 0.20 0.86 -0.75 4.32 4.65 1puzA5 LYS 69 HB2 0.07 0.02 0.01 -0.04 1.87 1.93 1puzA5 LYS 69 HB3 0.09 -0.06 0.01 -0.04 1.79 1.78 1puzA5 LYS 69 HG2 0.03 0.32 -0.46 -0.04 1.46 1.31 1puzA5 LYS 69 HG3 0.03 0.01 -0.22 -0.04 1.46 1.24 1puzA5 LYS 69 HD2 0.07 -0.04 -0.04 -0.04 1.69 1.64 1puzA5 LYS 69 HD3 0.05 0.02 0.01 -0.04 1.68 1.71 1puzA5 LYS 69 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 1puzA5 LYS 69 HE3 0.01 0.05 -0.04 -0.04 2.99 2.97 1puzA5 GLY 70 H -0.02 0.28 0.10 -0.55 8.43 8.24 1puzA5 GLY 70 HA2 -0.00 0.11 0.47 -0.51 4.01 4.09 1puzA5 GLY 70 HA3 -0.05 0.13 0.34 -0.51 4.01 3.92 1puzA5 HIS 71 H 0.07 0.05 -0.56 -0.55 8.41 7.43 1puzA5 HIS 71 HA 0.03 0.15 0.49 -0.75 4.63 4.55 1puzA5 HIS 71 HB2 0.02 -0.02 0.01 -0.04 3.26 3.24 1puzA5 HIS 71 HB3 0.03 0.04 0.03 -0.04 3.20 3.25 1puzA5 HIS 71 HD2 0.02 0.03 -0.01 -0.04 6.97 6.96 1puzA5 HIS 71 HE1 0.02 0.01 -0.01 -0.04 7.75 7.73 1puzA5 LEU 72 H 0.08 0.27 -0.47 -0.55 8.37 7.70 1puzA5 LEU 72 HA 0.07 0.13 0.79 -0.75 4.35 4.59 1puzA5 LEU 72 HB2 0.06 0.07 -0.06 -0.04 1.64 1.68 1puzA5 LEU 72 HB3 0.06 0.03 -0.04 -0.04 1.64 1.64 1puzA5 LEU 72 HG 0.08 0.06 -0.03 -0.04 1.64 1.71 1puzA5 LEU 72 HD13 0.10 0.01 -0.06 -0.04 0.93 0.93 1puzA5 LEU 72 HD23 0.08 0.03 -0.37 -0.04 0.89 0.59 1puzA5 ILE 73 H 0.04 0.05 -0.05 -0.55 8.25 7.74 1puzA5 ILE 73 HA 0.02 0.08 0.32 -0.75 4.18 3.85 1puzA5 ILE 73 HB 0.02 0.15 0.21 -0.04 1.89 2.22 1puzA5 ILE 73 HG12 0.01 0.04 0.07 -0.04 1.49 1.57 1puzA5 ILE 73 HG13 0.01 -0.04 0.08 -0.04 1.21 1.22 1puzA5 ILE 73 HG23 0.01 0.00 -0.13 -0.04 0.93 0.78 1puzA5 ILE 73 HD13 0.00 0.01 0.03 -0.04 0.88 0.88 1puzA5 PRO 74 HA 0.04 0.13 0.56 -0.51 4.44 4.66 1puzA5 PRO 74 HB2 0.07 0.02 -0.03 -0.04 2.28 2.30 1puzA5 PRO 74 HB3 0.05 0.05 0.04 -0.04 2.02 2.12 1puzA5 PRO 74 HG2 0.11 0.05 -0.04 -0.04 2.03 2.11 1puzA5 PRO 74 HG3 0.06 0.08 0.02 -0.04 2.03 2.16 1puzA5 PRO 74 HD2 0.07 -0.13 -0.92 -0.04 3.68 2.66 1puzA5 PRO 74 HD3 0.04 0.30 0.06 -0.04 3.65 4.01 1puzA5 MET 75 H 0.08 0.24 -0.12 -0.55 8.47 8.11 1puzA5 MET 75 HA 0.09 -0.03 0.32 -0.75 4.52 4.15 1puzA5 MET 75 HB2 0.07 0.17 0.23 -0.04 2.15 2.58 1puzA5 MET 75 HB3 0.03 0.00 -0.04 -0.04 2.03 1.98 1puzA5 MET 75 HG2 0.10 -0.01 0.06 -0.04 2.63 2.75 1puzA5 MET 75 HG3 0.15 -0.03 0.07 -0.04 2.56 2.70 1puzA5 MET 75 HE3 0.10 0.02 0.08 -0.04 2.10 2.26 1puzA5 LEU 76 H 0.04 0.64 -0.88 -0.55 8.37 7.62 1puzA5 LEU 76 HA -0.00 -0.02 0.48 -0.75 4.35 4.05 1puzA5 LEU 76 HB2 0.02 0.21 -0.05 -0.04 1.64 1.78 1puzA5 LEU 76 HB3 0.00 0.03 -0.10 -0.04 1.64 1.52 1puzA5 LEU 76 HG 0.02 -0.08 -0.18 -0.04 1.64 1.35 1puzA5 LEU 76 HD13 0.00 -0.00 -0.17 -0.04 0.93 0.72 1puzA5 LEU 76 HD23 -0.04 -0.02 -0.08 -0.04 0.89 0.72 1puzA5 GLU 77 H 0.03 0.42 0.02 -0.55 8.60 8.53 1puzA5 GLU 77 HA 0.02 0.07 0.37 -0.75 4.29 4.00 1puzA5 GLU 77 HB2 0.04 0.10 0.29 -0.04 2.09 2.48 1puzA5 GLU 77 HB3 0.04 -0.05 -0.03 -0.04 1.99 1.91 1puzA5 GLU 77 HG2 0.02 0.04 0.07 -0.04 2.34 2.42 1puzA5 GLU 77 HG3 0.02 -0.04 0.06 -0.04 2.34 2.33 1puzA5 LYS 78 H 0.07 0.34 -0.13 -0.55 8.42 8.14 1puzA5 LYS 78 HA 0.08 0.08 0.41 -0.75 4.32 4.13 1puzA5 LYS 78 HB2 0.12 0.00 -0.03 -0.04 1.87 1.91 1puzA5 LYS 78 HB3 0.08 -0.02 0.02 -0.04 1.79 1.84 1puzA5 LYS 78 HG2 0.09 -0.02 -0.11 -0.04 1.46 1.38 1puzA5 LYS 78 HG3 0.10 0.04 0.05 -0.04 1.46 1.61 1puzA5 LYS 78 HD2 0.17 -0.04 0.07 -0.04 1.69 1.85 1puzA5 LYS 78 HD3 0.21 0.03 -0.06 -0.04 1.68 1.83 1puzA5 LYS 78 HE2 0.10 0.01 -0.04 -0.04 2.99 3.02 1puzA5 LYS 78 HE3 0.13 -0.07 -0.01 -0.04 2.99 3.00 1puzA5 ILE 79 H 0.10 0.49 -0.22 -0.55 8.25 8.08 1puzA5 ILE 79 HA 0.42 -0.03 0.39 -0.75 4.18 4.20 1puzA5 ILE 79 HB 0.01 0.07 0.27 -0.04 1.89 2.21 1puzA5 ILE 79 HG12 0.06 -0.10 0.01 -0.04 1.49 1.41 1puzA5 ILE 79 HG13 0.14 -0.09 0.12 -0.04 1.21 1.34 1puzA5 ILE 79 HG23 -0.18 -0.03 -0.13 -0.04 0.93 0.55 1puzA5 ILE 79 HD13 -0.20 -0.08 -0.08 -0.04 0.88 0.48 1puzA5 ARG 80 H 0.01 0.60 0.07 -0.55 8.46 8.59 1puzA5 ARG 80 HA -0.06 -0.10 0.23 -0.75 4.34 3.66 1puzA5 ARG 80 HB2 -0.03 -0.08 0.06 -0.04 1.90 1.80 1puzA5 ARG 80 HB3 -0.03 -0.03 0.11 -0.04 1.80 1.82 1puzA5 ARG 80 HG2 0.00 -0.16 -0.14 -0.04 1.67 1.33 1puzA5 ARG 80 HG3 0.02 0.16 -0.04 -0.04 1.67 1.76 1puzA5 ARG 80 HD2 -0.01 -0.02 -0.30 -0.04 3.22 2.86 1puzA5 ARG 80 HD3 -0.01 -0.05 -0.08 -0.04 3.22 3.04 1puzA5 ARG 81 H 0.07 0.09 -1.32 -0.55 8.46 6.74 1puzA5 ARG 81 HA 0.04 -0.03 0.37 -0.75 4.34 3.96 1puzA5 ARG 81 HB2 0.07 0.19 0.26 -0.04 1.90 2.37 1puzA5 ARG 81 HB3 0.08 -0.11 0.15 -0.04 1.80 1.87 1puzA5 ARG 81 HG2 0.04 -0.04 0.04 -0.04 1.67 1.66 1puzA5 ARG 81 HG3 0.04 -0.02 0.01 -0.04 1.67 1.66 1puzA5 ARG 81 HD2 0.05 -0.04 -0.00 -0.04 3.22 3.19 1puzA5 ARG 81 HD3 0.05 -0.01 -0.08 -0.04 3.22 3.14 1puzA5 ALA 82 H 0.15 0.36 0.06 -0.55 8.40 8.43 1puzA5 ALA 82 HA 0.10 0.01 0.19 -0.75 4.34 3.88 1puzA5 ALA 82 HB3 0.25 -0.02 0.11 -0.04 1.41 1.71