============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 9 1.000 -0.840 2.906 6.683 -99.200 -91.000 PHE 25 1.000 -4.064 -8.694 -5.698 -99.200 -91.000 PHE 26 1.000 -4.424 -3.946 -3.657 -99.200 -91.000 TYR 29 0.840 -9.193 -6.356 -6.458 -99.200 -91.000 PHE 36 1.000 7.145 5.100 0.384 -99.200 -91.000 PHE 41 1.000 7.734 -4.738 4.343 -99.200 -91.000 PHE 44 1.000 3.441 -0.230 7.640 -99.200 -91.000 PHE 46 1.000 -0.251 5.823 1.689 -99.200 -91.000 PHE 49 1.000 -6.563 1.252 -4.826 -99.200 -91.000 HIS 71 0.900 -9.000 -6.134 7.576 -99.200 -91.000 HIS 79 0.900 5.540 10.421 10.391 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wf0A4 GLY 1 HA2 0.00 -0.01 0.18 -0.51 4.01 3.68 1wf0A4 GLY 1 HA3 0.00 -0.08 0.19 -0.51 4.01 3.62 1wf0A4 SER 2 H 0.00 0.14 -0.01 -0.55 8.46 8.05 1wf0A4 SER 2 HA 0.01 0.23 0.91 -0.75 4.49 4.87 1wf0A4 SER 2 HB2 0.00 -0.00 -0.01 -0.04 3.95 3.90 1wf0A4 SER 2 HB3 0.01 -0.02 0.22 -0.04 3.93 4.09 1wf0A4 SER 3 H 0.01 0.30 -0.13 -0.55 8.46 8.09 1wf0A4 SER 3 HA 0.01 0.11 0.87 -0.75 4.49 4.73 1wf0A4 SER 3 HB2 0.01 0.01 -0.03 -0.04 3.95 3.90 1wf0A4 SER 3 HB3 0.01 0.02 0.14 -0.04 3.93 4.05 1wf0A4 GLY 4 H 0.02 0.15 0.01 -0.55 8.43 8.07 1wf0A4 GLY 4 HA2 0.02 0.24 0.74 -0.51 4.01 4.50 1wf0A4 GLY 4 HA3 0.02 -0.06 0.28 -0.51 4.01 3.75 1wf0A4 SER 5 H 0.02 0.18 0.00 -0.55 8.46 8.12 1wf0A4 SER 5 HA 0.06 0.10 0.65 -0.75 4.49 4.55 1wf0A4 SER 5 HB2 0.04 0.11 -0.23 -0.04 3.95 3.84 1wf0A4 SER 5 HB3 0.04 0.02 0.11 -0.04 3.93 4.06 1wf0A4 SER 6 H 0.04 0.20 0.01 -0.55 8.46 8.16 1wf0A4 SER 6 HA 0.01 0.21 0.76 -0.75 4.49 4.71 1wf0A4 SER 6 HB2 0.02 0.09 0.13 -0.04 3.95 4.15 1wf0A4 SER 6 HB3 0.03 -0.02 0.07 -0.04 3.93 3.97 1wf0A4 GLY 7 H 0.03 0.20 -0.58 -0.55 8.43 7.54 1wf0A4 GLY 7 HA2 -0.36 0.33 1.11 -0.51 4.01 4.58 1wf0A4 GLY 7 HA3 -0.33 -0.01 0.27 -0.51 4.01 3.43 1wf0A4 VAL 8 H -0.50 0.45 0.39 -0.55 8.24 8.02 1wf0A4 VAL 8 HA -0.13 0.19 1.06 -0.75 4.13 4.49 1wf0A4 VAL 8 HB -0.03 0.03 0.11 -0.04 2.12 2.20 1wf0A4 VAL 8 HG13 -0.04 -0.00 -0.36 -0.04 0.97 0.52 1wf0A4 VAL 8 HG23 -0.15 -0.01 -0.08 -0.04 0.95 0.66 1wf0A4 PHE 9 H 0.11 0.62 0.38 -0.55 8.34 8.89 1wf0A4 PHE 9 HA 0.23 0.41 1.09 -0.75 4.62 5.59 1wf0A4 PHE 9 HB2 0.16 -0.03 0.19 -0.04 3.15 3.42 1wf0A4 PHE 9 HB3 0.27 -0.02 0.01 -0.04 3.06 3.28 1wf0A4 PHE 9 HD2 0.30 0.04 -0.11 -0.04 7.28 7.47 1wf0A4 PHE 9 HE2 0.21 -0.04 -0.18 -0.04 7.38 7.33 1wf0A4 PHE 9 HZ 0.07 0.01 -0.07 -0.04 7.32 7.28 1wf0A4 VAL 10 H 0.26 0.55 0.26 -0.55 8.24 8.76 1wf0A4 VAL 10 HA 0.19 0.17 0.59 -0.75 4.13 4.32 1wf0A4 VAL 10 HB 0.16 -0.13 0.17 -0.04 2.12 2.28 1wf0A4 VAL 10 HG13 0.21 0.04 -0.12 -0.04 0.97 1.06 1wf0A4 VAL 10 HG23 0.07 0.00 -0.08 -0.04 0.95 0.90 1wf0A4 GLY 11 H 0.23 0.48 0.19 -0.55 8.43 8.78 1wf0A4 GLY 11 HA2 0.22 0.16 0.58 -0.51 4.01 4.46 1wf0A4 GLY 11 HA3 0.15 -0.01 0.43 -0.51 4.01 4.06 1wf0A4 ARG 12 H 0.08 0.10 0.30 -0.55 8.46 8.38 1wf0A4 ARG 12 HA 0.05 -0.04 0.47 -0.75 4.34 4.06 1wf0A4 ARG 12 HB2 0.08 0.06 0.15 -0.04 1.90 2.15 1wf0A4 ARG 12 HB3 0.05 0.03 0.35 -0.04 1.80 2.19 1wf0A4 ARG 12 HG2 0.03 -0.02 0.12 -0.04 1.67 1.77 1wf0A4 ARG 12 HG3 0.07 -0.11 -0.06 -0.04 1.67 1.53 1wf0A4 ARG 12 HD2 0.04 0.04 0.08 -0.04 3.22 3.33 1wf0A4 ARG 12 HD3 0.02 -0.04 0.02 -0.04 3.22 3.19 1wf0A4 CYS 13 H 0.11 0.33 0.02 -0.55 8.50 8.41 1wf0A4 CYS 13 HA 0.09 0.22 0.77 -0.75 4.58 4.90 1wf0A4 CYS 13 HB2 0.22 0.20 -0.50 -0.04 2.97 2.85 1wf0A4 CYS 13 HB3 0.32 -0.11 -0.26 -0.04 2.97 2.88 1wf0A4 THR 14 H 0.14 0.23 0.06 -0.55 8.28 8.16 1wf0A4 THR 14 HA 0.17 0.16 0.84 -0.75 4.39 4.81 1wf0A4 THR 14 HB 0.07 -0.05 0.06 -0.04 4.32 4.36 1wf0A4 THR 14 HG23 0.04 0.05 -0.24 -0.04 1.22 1.03 1wf0A4 GLY 15 H 0.28 0.18 0.12 -0.55 8.43 8.46 1wf0A4 GLY 15 HA2 -0.06 0.09 0.33 -0.51 4.01 3.86 1wf0A4 GLY 15 HA3 0.21 0.04 0.32 -0.51 4.01 4.07 1wf0A4 ASP 16 H 0.05 -0.01 -0.18 -0.55 8.40 7.73 1wf0A4 ASP 16 HA -0.00 0.03 0.32 -0.75 4.63 4.22 1wf0A4 ASP 16 HB2 0.02 -0.05 0.07 -0.04 2.71 2.71 1wf0A4 ASP 16 HB3 -0.00 0.00 -0.04 -0.04 2.70 2.62 1wf0A4 MET 17 H -0.01 0.03 -0.37 -0.55 8.47 7.57 1wf0A4 MET 17 HA -0.04 -0.05 0.35 -0.75 4.52 4.02 1wf0A4 MET 17 HB2 -0.05 0.11 -0.03 -0.04 2.15 2.13 1wf0A4 MET 17 HB3 -0.05 -0.11 0.06 -0.04 2.03 1.90 1wf0A4 MET 17 HG2 -0.02 -0.06 0.01 -0.04 2.63 2.52 1wf0A4 MET 17 HG3 0.00 -0.02 0.06 -0.04 2.56 2.56 1wf0A4 MET 17 HE3 -0.04 0.05 -0.02 -0.04 2.10 2.05 1wf0A4 THR 18 H -0.05 0.04 0.23 -0.55 8.28 7.95 1wf0A4 THR 18 HA -0.10 0.33 0.92 -0.75 4.39 4.78 1wf0A4 THR 18 HB -0.04 -0.09 0.14 -0.04 4.32 4.28 1wf0A4 THR 18 HG23 -0.05 0.09 -0.05 -0.04 1.22 1.17 1wf0A4 GLU 19 H -0.07 0.27 0.15 -0.55 8.60 8.40 1wf0A4 GLU 19 HA -0.04 0.06 0.29 -0.75 4.29 3.84 1wf0A4 GLU 19 HB2 -0.02 -0.04 0.12 -0.04 2.09 2.12 1wf0A4 GLU 19 HB3 -0.01 0.17 0.13 -0.04 1.99 2.24 1wf0A4 GLU 19 HG2 -0.01 0.22 0.14 -0.04 2.34 2.64 1wf0A4 GLU 19 HG3 -0.10 -0.05 -0.01 -0.04 2.34 2.13 1wf0A4 ASP 20 H -0.02 0.05 -0.40 -0.55 8.40 7.48 1wf0A4 ASP 20 HA 0.01 0.13 0.39 -0.75 4.63 4.40 1wf0A4 ASP 20 HB2 -0.00 -0.06 0.07 -0.04 2.71 2.67 1wf0A4 ASP 20 HB3 0.01 0.07 -0.05 -0.04 2.70 2.69 1wf0A4 GLU 21 H -0.00 0.09 -0.10 -0.55 8.60 8.04 1wf0A4 GLU 21 HA 0.02 0.08 0.35 -0.75 4.29 3.99 1wf0A4 GLU 21 HB2 -0.02 0.04 0.22 -0.04 2.09 2.29 1wf0A4 GLU 21 HB3 -0.03 0.04 0.02 -0.04 1.99 1.99 1wf0A4 GLU 21 HG2 -0.01 0.01 0.09 -0.04 2.34 2.38 1wf0A4 GLU 21 HG3 -0.02 -0.17 0.18 -0.04 2.34 2.28 1wf0A4 LEU 22 H 0.02 0.35 -0.12 -0.55 8.37 8.08 1wf0A4 LEU 22 HA 0.14 0.03 0.40 -0.75 4.35 4.17 1wf0A4 LEU 22 HB2 0.09 0.08 -0.00 -0.04 1.64 1.77 1wf0A4 LEU 22 HB3 0.32 0.00 -0.04 -0.04 1.64 1.88 1wf0A4 LEU 22 HG 0.01 -0.08 -0.02 -0.04 1.64 1.51 1wf0A4 LEU 22 HD13 -0.00 0.01 -0.21 -0.04 0.93 0.69 1wf0A4 LEU 22 HD23 0.11 0.01 -0.08 -0.04 0.89 0.89 1wf0A4 ARG 23 H 0.06 0.52 -0.23 -0.55 8.46 8.27 1wf0A4 ARG 23 HA 0.06 -0.03 0.30 -0.75 4.34 3.92 1wf0A4 ARG 23 HB2 0.01 0.05 0.14 -0.04 1.90 2.06 1wf0A4 ARG 23 HB3 0.03 0.05 0.17 -0.04 1.80 2.01 1wf0A4 ARG 23 HG2 0.02 0.01 -0.10 -0.04 1.67 1.56 1wf0A4 ARG 23 HG3 0.00 0.01 0.04 -0.04 1.67 1.68 1wf0A4 ARG 23 HD2 -0.01 -0.13 0.00 -0.04 3.22 3.04 1wf0A4 ARG 23 HD3 0.00 -0.04 -0.03 -0.04 3.22 3.12 1wf0A4 GLU 24 H 0.09 0.46 -0.48 -0.55 8.60 8.13 1wf0A4 GLU 24 HA 0.06 0.12 0.73 -0.75 4.29 4.44 1wf0A4 GLU 24 HB2 0.05 0.17 0.11 -0.04 2.09 2.38 1wf0A4 GLU 24 HB3 0.06 -0.04 -0.01 -0.04 1.99 1.96 1wf0A4 GLU 24 HG2 0.03 -0.01 0.05 -0.04 2.34 2.37 1wf0A4 GLU 24 HG3 0.03 0.00 -0.04 -0.04 2.34 2.29 1wf0A4 PHE 25 H 0.20 0.33 -0.04 -0.55 8.34 8.28 1wf0A4 PHE 25 HA -0.02 0.08 0.56 -0.75 4.62 4.48 1wf0A4 PHE 25 HB2 -0.09 0.01 0.06 -0.04 3.15 3.10 1wf0A4 PHE 25 HB3 -0.20 -0.01 0.24 -0.04 3.06 3.04 1wf0A4 PHE 25 HD2 -0.74 -0.01 -0.03 -0.04 7.28 6.46 1wf0A4 PHE 25 HE2 -0.31 0.00 -0.05 -0.04 7.38 6.98 1wf0A4 PHE 25 HZ -0.02 -0.01 -0.04 -0.04 7.32 7.22 1wf0A4 PHE 26 H 0.24 0.66 0.09 -0.55 8.34 8.77 1wf0A4 PHE 26 HA 0.07 0.06 0.43 -0.75 4.62 4.43 1wf0A4 PHE 26 HB2 0.04 0.11 -0.02 -0.04 3.15 3.24 1wf0A4 PHE 26 HB3 0.35 -0.06 0.00 -0.04 3.06 3.31 1wf0A4 PHE 26 HD2 -0.03 0.03 -0.05 -0.04 7.28 7.19 1wf0A4 PHE 26 HE2 -0.00 0.01 -0.09 -0.04 7.38 7.26 1wf0A4 PHE 26 HZ 0.11 0.03 -0.12 -0.04 7.32 7.30 1wf0A4 SER 27 H 0.13 0.12 -1.10 -0.55 8.46 7.06 1wf0A4 SER 27 HA 0.14 -0.03 0.37 -0.75 4.49 4.22 1wf0A4 SER 27 HB2 0.06 -0.05 0.12 -0.04 3.95 4.04 1wf0A4 SER 27 HB3 0.08 0.21 0.19 -0.04 3.93 4.37 1wf0A4 GLN 28 H 0.01 0.30 -0.33 -0.55 8.47 7.91 1wf0A4 GLN 28 HA -0.05 0.09 0.47 -0.75 4.36 4.11 1wf0A4 GLN 28 HB2 -0.17 -0.04 0.06 -0.04 2.15 1.96 1wf0A4 GLN 28 HB3 -0.12 0.03 0.12 -0.04 2.02 2.01 1wf0A4 GLN 28 HG2 -0.26 -0.01 0.11 -0.04 2.40 2.19 1wf0A4 GLN 28 HG3 -0.63 -0.02 -0.22 -0.04 2.39 1.47 1wf0A4 GLN 28 HE21 -0.73 0.43 0.16 -0.04 6.97 6.78 1wf0A4 GLN 28 HE22 -0.38 -0.12 0.06 -0.04 7.69 7.22 1wf0A4 TYR 29 H 0.20 0.06 -0.30 -0.55 8.29 7.70 1wf0A4 TYR 29 HA -0.05 0.04 0.41 -0.75 4.56 4.21 1wf0A4 TYR 29 HB2 0.11 0.07 0.11 -0.04 3.06 3.30 1wf0A4 TYR 29 HB3 -0.03 -0.02 -0.04 -0.04 2.98 2.84 1wf0A4 TYR 29 HD2 -0.17 0.02 0.03 -0.04 7.15 6.98 1wf0A4 TYR 29 HE2 -0.58 0.01 -0.05 -0.04 6.85 6.18 1wf0A4 GLY 30 H 0.24 0.40 -0.17 -0.55 8.43 8.35 1wf0A4 GLY 30 HA2 0.05 0.19 0.54 -0.51 4.01 4.28 1wf0A4 GLY 30 HA3 0.05 -0.16 0.28 -0.51 4.01 3.67 1wf0A4 ASP 31 H 0.14 0.06 0.05 -0.55 8.40 8.10 1wf0A4 ASP 31 HA 0.10 0.32 0.97 -0.75 4.63 5.27 1wf0A4 ASP 31 HB2 0.06 0.07 -0.03 -0.04 2.71 2.77 1wf0A4 ASP 31 HB3 0.08 -0.15 0.21 -0.04 2.70 2.80 1wf0A4 VAL 32 H 0.12 0.33 -0.05 -0.55 8.24 8.09 1wf0A4 VAL 32 HA -0.21 0.01 0.73 -0.75 4.13 3.91 1wf0A4 VAL 32 HB -0.26 -0.04 -0.09 -0.04 2.12 1.69 1wf0A4 VAL 32 HG13 0.05 0.03 0.01 -0.04 0.97 1.02 1wf0A4 VAL 32 HG23 -0.26 0.05 -0.15 -0.04 0.95 0.55 1wf0A4 MET 33 H -0.08 0.06 0.28 -0.55 8.47 8.18 1wf0A4 MET 33 HA -0.02 0.03 0.31 -0.75 4.52 4.09 1wf0A4 MET 33 HB2 -0.07 -0.04 -0.18 -0.04 2.15 1.82 1wf0A4 MET 33 HB3 -0.04 0.01 -0.13 -0.04 2.03 1.83 1wf0A4 MET 33 HG2 0.00 -0.03 0.01 -0.04 2.63 2.57 1wf0A4 MET 33 HG3 -0.00 0.03 -0.15 -0.04 2.56 2.40 1wf0A4 MET 33 HE3 -0.00 -0.00 -0.05 -0.04 2.10 2.01 1wf0A4 ASP 34 H -0.16 0.35 -0.02 -0.55 8.40 8.03 1wf0A4 ASP 34 HA -0.05 0.14 0.38 -0.75 4.63 4.36 1wf0A4 ASP 34 HB2 -0.03 0.04 -0.46 -0.04 2.71 2.22 1wf0A4 ASP 34 HB3 -0.02 -0.05 -0.15 -0.04 2.70 2.44 1wf0A4 VAL 35 H -0.01 0.22 0.10 -0.55 8.24 8.00 1wf0A4 VAL 35 HA -0.09 0.15 1.03 -0.75 4.13 4.46 1wf0A4 VAL 35 HB -0.02 0.03 0.15 -0.04 2.12 2.23 1wf0A4 VAL 35 HG13 -0.03 -0.00 -0.16 -0.04 0.97 0.74 1wf0A4 VAL 35 HG23 -0.09 0.01 -0.18 -0.04 0.95 0.64 1wf0A4 PHE 36 H 0.12 0.60 0.31 -0.55 8.34 8.82 1wf0A4 PHE 36 HA -0.02 0.15 0.98 -0.75 4.62 4.97 1wf0A4 PHE 36 HB2 0.03 0.01 -0.04 -0.04 3.15 3.11 1wf0A4 PHE 36 HB3 0.14 0.06 0.05 -0.04 3.06 3.27 1wf0A4 PHE 36 HD2 0.05 0.02 -0.04 -0.04 7.28 7.26 1wf0A4 PHE 36 HE2 -0.02 0.01 -0.06 -0.04 7.38 7.27 1wf0A4 PHE 36 HZ -0.01 -0.02 -0.06 -0.04 7.32 7.19 1wf0A4 ILE 37 H -0.97 0.17 0.09 -0.55 8.25 7.00 1wf0A4 ILE 37 HA -0.49 0.12 1.03 -0.75 4.18 4.09 1wf0A4 ILE 37 HB -0.44 -0.03 0.17 -0.04 1.89 1.55 1wf0A4 ILE 37 HG12 -0.35 0.04 -0.14 -0.04 1.49 1.00 1wf0A4 ILE 37 HG13 -0.27 -0.08 -0.46 -0.04 1.21 0.36 1wf0A4 ILE 37 HG23 -0.47 0.03 -0.14 -0.04 0.93 0.31 1wf0A4 ILE 37 HD13 -0.34 -0.01 -0.08 -0.04 0.88 0.41 1wf0A4 PRO 38 HA -0.09 0.01 0.43 -0.51 4.44 4.28 1wf0A4 PRO 38 HB2 0.10 0.13 -0.11 -0.04 2.28 2.36 1wf0A4 PRO 38 HB3 0.25 0.01 0.02 -0.04 2.02 2.25 1wf0A4 PRO 38 HG2 -0.22 0.08 -0.01 -0.04 2.03 1.84 1wf0A4 PRO 38 HG3 0.25 0.05 -0.04 -0.04 2.03 2.25 1wf0A4 PRO 38 HD2 -0.32 0.01 0.29 -0.04 3.68 3.61 1wf0A4 PRO 38 HD3 -0.16 0.16 -0.07 -0.04 3.65 3.53 1wf0A4 LYS 39 H 0.05 0.10 0.18 -0.55 8.42 8.19 1wf0A4 LYS 39 HA 0.05 -0.01 0.43 -0.75 4.32 4.03 1wf0A4 LYS 39 HB2 0.06 0.02 0.12 -0.04 1.87 2.03 1wf0A4 LYS 39 HB3 0.06 0.01 0.08 -0.04 1.79 1.90 1wf0A4 LYS 39 HG2 0.02 -0.02 -0.03 -0.04 1.46 1.38 1wf0A4 LYS 39 HG3 0.01 0.07 0.06 -0.04 1.46 1.56 1wf0A4 LYS 39 HD2 0.05 0.03 0.04 -0.04 1.69 1.77 1wf0A4 LYS 39 HD3 0.07 -0.08 0.08 -0.04 1.68 1.71 1wf0A4 LYS 39 HE2 0.03 -0.00 0.04 -0.04 2.99 3.02 1wf0A4 LYS 39 HE3 -0.00 0.03 0.04 -0.04 2.99 3.01 1wf0A4 PRO 40 HA 0.08 -0.02 0.37 -0.51 4.44 4.36 1wf0A4 PRO 40 HB2 0.05 0.05 -0.10 -0.04 2.28 2.25 1wf0A4 PRO 40 HB3 0.05 0.02 0.07 -0.04 2.02 2.12 1wf0A4 PRO 40 HG2 0.08 0.03 0.09 -0.04 2.03 2.18 1wf0A4 PRO 40 HG3 0.05 0.03 0.07 -0.04 2.03 2.13 1wf0A4 PRO 40 HD2 0.11 0.13 0.26 -0.04 3.68 4.14 1wf0A4 PRO 40 HD3 0.07 0.07 0.18 -0.04 3.65 3.93 1wf0A4 PHE 41 H 0.15 0.06 0.11 -0.55 8.34 8.11 1wf0A4 PHE 41 HA -0.23 0.29 0.51 -0.75 4.62 4.44 1wf0A4 PHE 41 HB2 -0.21 0.08 -0.05 -0.04 3.15 2.94 1wf0A4 PHE 41 HB3 -0.08 -0.05 0.15 -0.04 3.06 3.03 1wf0A4 PHE 41 HD2 -0.17 0.22 -0.03 -0.04 7.28 7.26 1wf0A4 PHE 41 HE2 -0.04 -0.05 -0.20 -0.04 7.38 7.04 1wf0A4 PHE 41 HZ -0.02 -0.13 -0.63 -0.04 7.32 6.49 1wf0A4 ARG 42 H 0.22 0.35 0.17 -0.55 8.46 8.64 1wf0A4 ARG 42 HA -0.36 0.16 0.91 -0.75 4.34 4.29 1wf0A4 ARG 42 HB2 0.12 0.09 0.12 -0.04 1.90 2.20 1wf0A4 ARG 42 HB3 -0.05 -0.02 0.10 -0.04 1.80 1.79 1wf0A4 ARG 42 HG2 -0.09 -0.01 -0.03 -0.04 1.67 1.49 1wf0A4 ARG 42 HG3 -0.01 0.02 -0.32 -0.04 1.67 1.32 1wf0A4 ARG 42 HD2 -0.04 -0.02 -0.04 -0.04 3.22 3.08 1wf0A4 ARG 42 HD3 -0.05 0.04 -0.03 -0.04 3.22 3.15 1wf0A4 ALA 43 H -1.10 0.20 -0.14 -0.55 8.40 6.82 1wf0A4 ALA 43 HA -0.08 0.04 0.07 -0.75 4.34 3.62 1wf0A4 ALA 43 HB3 -0.04 0.03 0.07 -0.04 1.41 1.43 1wf0A4 PHE 44 H 0.09 0.05 -0.57 -0.55 8.34 7.36 1wf0A4 PHE 44 HA 0.15 0.39 0.41 -0.75 4.62 4.81 1wf0A4 PHE 44 HB2 0.05 -0.05 -0.15 -0.04 3.15 2.96 1wf0A4 PHE 44 HB3 -0.03 0.15 -0.31 -0.04 3.06 2.83 1wf0A4 PHE 44 HD2 -0.09 -0.01 -0.14 -0.04 7.28 7.00 1wf0A4 PHE 44 HE2 -0.22 0.12 -0.02 -0.04 7.38 7.22 1wf0A4 PHE 44 HZ -0.09 0.05 -0.15 -0.04 7.32 7.09 1wf0A4 ALA 45 H 0.22 0.23 0.07 -0.55 8.40 8.37 1wf0A4 ALA 45 HA -0.26 0.21 0.90 -0.75 4.34 4.43 1wf0A4 ALA 45 HB3 -0.06 0.02 -0.09 -0.04 1.41 1.24 1wf0A4 PHE 46 H 0.05 0.51 0.35 -0.55 8.34 8.70 1wf0A4 PHE 46 HA 0.03 0.33 1.12 -0.75 4.62 5.34 1wf0A4 PHE 46 HB2 0.25 0.01 -0.01 -0.04 3.15 3.36 1wf0A4 PHE 46 HB3 0.13 -0.03 0.15 -0.04 3.06 3.27 1wf0A4 PHE 46 HD2 -0.24 -0.01 -0.10 -0.04 7.28 6.89 1wf0A4 PHE 46 HE2 -0.16 0.01 -0.14 -0.04 7.38 7.04 1wf0A4 PHE 46 HZ -0.08 -0.06 -0.09 -0.04 7.32 7.06 1wf0A4 VAL 47 H -0.42 0.57 0.36 -0.55 8.24 8.20 1wf0A4 VAL 47 HA -0.36 0.12 1.09 -0.75 4.13 4.22 1wf0A4 VAL 47 HB -0.51 -0.01 0.08 -0.04 2.12 1.64 1wf0A4 VAL 47 HG13 -0.75 0.02 -0.07 -0.04 0.97 0.13 1wf0A4 VAL 47 HG23 -0.17 -0.02 -0.18 -0.04 0.95 0.53 1wf0A4 THR 48 H -0.42 0.64 0.37 -0.55 8.28 8.32 1wf0A4 THR 48 HA -0.40 0.24 1.02 -0.75 4.39 4.49 1wf0A4 THR 48 HB -0.17 -0.07 0.07 -0.04 4.32 4.11 1wf0A4 THR 48 HG23 -0.06 0.01 -0.09 -0.04 1.22 1.03 1wf0A4 PHE 49 H -0.05 0.50 0.26 -0.55 8.34 8.50 1wf0A4 PHE 49 HA -0.08 0.08 1.13 -0.75 4.62 4.99 1wf0A4 PHE 49 HB2 -0.12 0.14 0.16 -0.04 3.15 3.29 1wf0A4 PHE 49 HB3 -0.07 -0.12 0.09 -0.04 3.06 2.92 1wf0A4 PHE 49 HD2 -0.13 0.02 -0.22 -0.04 7.28 6.90 1wf0A4 PHE 49 HE2 -0.23 0.06 -0.18 -0.04 7.38 7.00 1wf0A4 PHE 49 HZ -0.46 0.00 -0.12 -0.04 7.32 6.70 1wf0A4 ALA 50 H 0.14 0.81 0.45 -0.55 8.40 9.26 1wf0A4 ALA 50 HA 0.03 0.06 0.42 -0.75 4.34 4.10 1wf0A4 ALA 50 HB3 0.05 0.04 0.16 -0.04 1.41 1.62 1wf0A4 ASP 51 H 0.11 0.05 -0.51 -0.55 8.40 7.50 1wf0A4 ASP 51 HA 0.02 0.23 0.89 -0.75 4.63 5.01 1wf0A4 ASP 51 HB2 0.01 0.03 -0.02 -0.04 2.71 2.68 1wf0A4 ASP 51 HB3 -0.02 -0.25 0.00 -0.04 2.70 2.39 1wf0A4 ASP 52 H -0.00 0.26 0.17 -0.55 8.40 8.29 1wf0A4 ASP 52 HA -0.00 0.16 0.57 -0.75 4.63 4.61 1wf0A4 ASP 52 HB2 -0.00 0.07 0.09 -0.04 2.71 2.82 1wf0A4 ASP 52 HB3 0.00 0.04 0.10 -0.04 2.70 2.80 1wf0A4 GLN 53 H -0.03 0.08 -0.14 -0.55 8.47 7.83 1wf0A4 GLN 53 HA -0.04 0.15 0.46 -0.75 4.36 4.17 1wf0A4 GLN 53 HB2 -0.04 -0.04 0.06 -0.04 2.15 2.09 1wf0A4 GLN 53 HB3 -0.04 0.09 -0.02 -0.04 2.02 2.01 1wf0A4 GLN 53 HG2 -0.02 -0.04 0.00 -0.04 2.40 2.30 1wf0A4 GLN 53 HG3 -0.02 0.03 0.03 -0.04 2.39 2.39 1wf0A4 GLN 53 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.88 1wf0A4 GLN 53 HE22 -0.01 0.04 -0.00 -0.04 7.69 7.68 1wf0A4 ILE 54 H -0.11 0.07 -0.36 -0.55 8.25 7.30 1wf0A4 ILE 54 HA -0.20 0.17 0.42 -0.75 4.18 3.82 1wf0A4 ILE 54 HB -0.39 0.06 0.02 -0.04 1.89 1.53 1wf0A4 ILE 54 HG12 -0.11 0.12 -0.05 -0.04 1.49 1.40 1wf0A4 ILE 54 HG13 -0.09 -0.12 -0.01 -0.04 1.21 0.95 1wf0A4 ILE 54 HG23 -0.72 0.02 -0.13 -0.04 0.93 0.06 1wf0A4 ILE 54 HD13 -0.03 0.02 0.03 -0.04 0.88 0.86 1wf0A4 ALA 55 H -0.19 0.15 -0.30 -0.55 8.40 7.51 1wf0A4 ALA 55 HA -0.31 0.10 0.42 -0.75 4.34 3.80 1wf0A4 ALA 55 HB3 0.02 0.03 -0.03 -0.04 1.41 1.40 1wf0A4 GLN 56 H -0.09 0.42 -0.15 -0.55 8.47 8.11 1wf0A4 GLN 56 HA -0.04 0.07 0.44 -0.75 4.36 4.08 1wf0A4 GLN 56 HB2 -0.04 0.20 0.23 -0.04 2.15 2.50 1wf0A4 GLN 56 HB3 -0.03 0.03 -0.02 -0.04 2.02 1.96 1wf0A4 GLN 56 HG2 -0.02 -0.01 0.04 -0.04 2.40 2.37 1wf0A4 GLN 56 HG3 -0.01 -0.05 0.01 -0.04 2.39 2.30 1wf0A4 GLN 56 HE21 0.00 -0.01 0.03 -0.04 6.97 6.95 1wf0A4 GLN 56 HE22 0.00 0.01 0.03 -0.04 7.69 7.69 1wf0A4 SER 57 H -0.08 0.38 -0.11 -0.55 8.46 8.11 1wf0A4 SER 57 HA -0.04 0.05 0.32 -0.75 4.49 4.06 1wf0A4 SER 57 HB2 -0.08 0.22 0.16 -0.04 3.95 4.21 1wf0A4 SER 57 HB3 -0.05 -0.01 -0.08 -0.04 3.93 3.75 1wf0A4 LEU 58 H -0.13 0.10 -0.79 -0.55 8.37 7.01 1wf0A4 LEU 58 HA -0.07 0.02 0.39 -0.75 4.35 3.94 1wf0A4 LEU 58 HB2 -0.20 0.13 0.09 -0.04 1.64 1.61 1wf0A4 LEU 58 HB3 -0.11 -0.10 -0.09 -0.04 1.64 1.30 1wf0A4 LEU 58 HG -0.19 0.03 -0.02 -0.04 1.64 1.43 1wf0A4 LEU 58 HD13 -0.39 -0.03 -0.09 -0.04 0.93 0.39 1wf0A4 LEU 58 HD23 -0.13 -0.02 -0.02 -0.04 0.89 0.68 1wf0A4 CYS 59 H -0.07 0.31 -0.30 -0.55 8.50 7.89 1wf0A4 CYS 59 HA -0.06 0.01 0.23 -0.75 4.58 4.00 1wf0A4 CYS 59 HB2 -0.02 0.27 0.25 -0.04 2.97 3.43 1wf0A4 CYS 59 HB3 0.00 -0.09 0.06 -0.04 2.97 2.90 1wf0A4 GLY 60 H -0.19 0.45 0.44 -0.55 8.43 8.58 1wf0A4 GLY 60 HA2 -0.09 -0.08 0.38 -0.51 4.01 3.71 1wf0A4 GLY 60 HA3 -0.02 0.18 0.90 -0.51 4.01 4.56 1wf0A4 GLU 61 H -0.11 0.62 0.22 -0.55 8.60 8.78 1wf0A4 GLU 61 HA -0.02 0.09 0.84 -0.75 4.29 4.45 1wf0A4 GLU 61 HB2 -0.03 0.01 0.16 -0.04 2.09 2.19 1wf0A4 GLU 61 HB3 0.01 -0.07 0.01 -0.04 1.99 1.90 1wf0A4 GLU 61 HG2 -0.03 0.07 -0.19 -0.04 2.34 2.15 1wf0A4 GLU 61 HG3 -0.01 -0.03 0.04 -0.04 2.34 2.30 1wf0A4 ASP 62 H 0.02 0.16 0.18 -0.55 8.40 8.22 1wf0A4 ASP 62 HA 0.04 0.26 0.96 -0.75 4.63 5.13 1wf0A4 ASP 62 HB2 0.08 0.00 0.00 -0.04 2.71 2.75 1wf0A4 ASP 62 HB3 0.10 0.01 0.03 -0.04 2.70 2.79 1wf0A4 LEU 63 H 0.08 0.41 0.28 -0.55 8.37 8.58 1wf0A4 LEU 63 HA 0.12 0.17 0.90 -0.75 4.35 4.79 1wf0A4 LEU 63 HB2 0.16 -0.02 -0.05 -0.04 1.64 1.69 1wf0A4 LEU 63 HB3 0.27 -0.00 0.03 -0.04 1.64 1.90 1wf0A4 LEU 63 HG 0.08 0.09 -0.15 -0.04 1.64 1.62 1wf0A4 LEU 63 HD13 -0.02 -0.01 -0.08 -0.04 0.93 0.77 1wf0A4 LEU 63 HD23 0.07 0.01 -0.19 -0.04 0.89 0.74 1wf0A4 ILE 64 H 0.14 0.16 0.16 -0.55 8.25 8.16 1wf0A4 ILE 64 HA -0.00 0.43 1.05 -0.75 4.18 4.91 1wf0A4 ILE 64 HB 0.05 -0.06 0.09 -0.04 1.89 1.93 1wf0A4 ILE 64 HG12 0.06 -0.06 -0.25 -0.04 1.49 1.19 1wf0A4 ILE 64 HG13 0.04 -0.01 -0.06 -0.04 1.21 1.13 1wf0A4 ILE 64 HG23 -0.00 -0.01 -0.27 -0.04 0.93 0.60 1wf0A4 ILE 64 HD13 0.03 0.06 -0.19 -0.04 0.88 0.74 1wf0A4 ILE 65 H -0.10 0.68 0.08 -0.55 8.25 8.36 1wf0A4 ILE 65 HA -0.38 0.16 0.94 -0.75 4.18 4.14 1wf0A4 ILE 65 HB -0.22 0.05 0.04 -0.04 1.89 1.71 1wf0A4 ILE 65 HG12 -1.77 0.01 -0.13 -0.04 1.49 -0.44 1wf0A4 ILE 65 HG13 -0.59 -0.02 -0.67 -0.04 1.21 -0.11 1wf0A4 ILE 65 HG23 -0.31 -0.02 -0.13 -0.04 0.93 0.43 1wf0A4 ILE 65 HD13 -0.30 0.00 -0.15 -0.04 0.88 0.39 1wf0A4 LYS 66 H -0.11 0.25 0.07 -0.55 8.42 8.07 1wf0A4 LYS 66 HA -0.04 0.06 0.32 -0.75 4.32 3.90 1wf0A4 LYS 66 HB2 -0.06 0.20 0.19 -0.04 1.87 2.16 1wf0A4 LYS 66 HB3 -0.04 0.01 0.18 -0.04 1.79 1.91 1wf0A4 LYS 66 HG2 -0.07 0.02 -0.04 -0.04 1.46 1.34 1wf0A4 LYS 66 HG3 -0.12 -0.06 -0.47 -0.04 1.46 0.77 1wf0A4 LYS 66 HD2 -0.06 -0.04 -0.06 -0.04 1.69 1.49 1wf0A4 LYS 66 HD3 -0.05 0.01 -0.06 -0.04 1.68 1.54 1wf0A4 LYS 66 HE2 -0.02 0.01 0.00 -0.04 2.99 2.94 1wf0A4 LYS 66 HE3 -0.03 0.02 0.00 -0.04 2.99 2.94 1wf0A4 GLY 67 H -0.04 0.03 -0.56 -0.55 8.43 7.31 1wf0A4 GLY 67 HA2 -0.01 0.00 0.25 -0.51 4.01 3.75 1wf0A4 GLY 67 HA3 -0.01 0.22 0.81 -0.51 4.01 4.51 1wf0A4 ILE 68 H -0.03 0.29 -0.39 -0.55 8.25 7.56 1wf0A4 ILE 68 HA 0.00 0.10 0.52 -0.75 4.18 4.05 1wf0A4 ILE 68 HB 0.01 0.06 0.12 -0.04 1.89 2.03 1wf0A4 ILE 68 HG12 -0.03 -0.05 0.02 -0.04 1.49 1.39 1wf0A4 ILE 68 HG13 -0.06 -0.23 0.02 -0.04 1.21 0.90 1wf0A4 ILE 68 HG23 -0.01 -0.03 -0.04 -0.04 0.93 0.81 1wf0A4 ILE 68 HD13 0.00 0.01 -0.25 -0.04 0.88 0.60 1wf0A4 SER 69 H 0.02 0.16 0.21 -0.55 8.46 8.30 1wf0A4 SER 69 HA 0.03 0.27 1.04 -0.75 4.49 5.08 1wf0A4 SER 69 HB2 0.03 -0.02 -0.02 -0.04 3.95 3.90 1wf0A4 SER 69 HB3 0.04 -0.03 0.01 -0.04 3.93 3.92 1wf0A4 VAL 70 H 0.06 0.52 0.28 -0.55 8.24 8.56 1wf0A4 VAL 70 HA 0.11 0.20 0.81 -0.75 4.13 4.49 1wf0A4 VAL 70 HB 0.14 0.01 -0.12 -0.04 2.12 2.11 1wf0A4 VAL 70 HG13 0.05 0.06 -0.34 -0.04 0.97 0.71 1wf0A4 VAL 70 HG23 0.11 -0.00 -0.09 -0.04 0.95 0.92 1wf0A4 HIS 71 H 0.19 0.19 0.04 -0.55 8.41 8.29 1wf0A4 HIS 71 HA 0.07 0.21 0.91 -0.75 4.63 5.06 1wf0A4 HIS 71 HB2 0.05 -0.01 -0.02 -0.04 3.26 3.24 1wf0A4 HIS 71 HB3 0.07 -0.04 0.10 -0.04 3.20 3.29 1wf0A4 HIS 71 HD2 0.06 -0.06 -0.29 -0.04 6.97 6.63 1wf0A4 HIS 71 HE1 0.03 0.04 -0.04 -0.04 7.75 7.74 1wf0A4 ILE 72 H -0.21 0.40 0.21 -0.55 8.25 8.10 1wf0A4 ILE 72 HA 0.05 0.09 0.62 -0.75 4.18 4.19 1wf0A4 ILE 72 HB -0.08 0.06 0.06 -0.04 1.89 1.88 1wf0A4 ILE 72 HG12 0.03 0.15 0.09 -0.04 1.49 1.73 1wf0A4 ILE 72 HG13 0.06 0.00 -0.03 -0.04 1.21 1.20 1wf0A4 ILE 72 HG23 -0.04 -0.01 -0.20 -0.04 0.93 0.64 1wf0A4 ILE 72 HD13 0.20 -0.01 -0.17 -0.04 0.88 0.86 1wf0A4 SER 73 H 0.10 0.28 0.30 -0.55 8.46 8.59 1wf0A4 SER 73 HA 0.06 0.15 0.77 -0.75 4.49 4.71 1wf0A4 SER 73 HB2 0.23 0.07 -0.04 -0.04 3.95 4.16 1wf0A4 SER 73 HB3 0.17 -0.00 -0.04 -0.04 3.93 4.01 1wf0A4 ASN 74 H 0.07 0.21 0.16 -0.55 8.53 8.42 1wf0A4 ASN 74 HA -0.00 0.18 1.15 -0.75 4.76 5.34 1wf0A4 ASN 74 HB2 -0.00 0.11 0.06 -0.04 2.88 3.01 1wf0A4 ASN 74 HB3 0.02 -0.04 0.17 -0.04 2.79 2.90 1wf0A4 ASN 74 HD21 0.03 -0.03 0.08 -0.04 7.03 7.08 1wf0A4 ASN 74 HD22 0.03 -0.03 -0.03 -0.04 7.74 7.67 1wf0A4 ALA 75 H 0.02 0.24 0.15 -0.55 8.40 8.26 1wf0A4 ALA 75 HA 0.13 0.17 0.87 -0.75 4.34 4.76 1wf0A4 ALA 75 HB3 0.36 0.00 -0.08 -0.04 1.41 1.65 1wf0A4 GLU 76 H 0.13 0.16 0.01 -0.55 8.60 8.35 1wf0A4 GLU 76 HA 0.13 0.22 0.83 -0.75 4.29 4.73 1wf0A4 GLU 76 HB2 0.06 -0.03 0.11 -0.04 2.09 2.19 1wf0A4 GLU 76 HB3 0.05 0.05 -0.01 -0.04 1.99 2.04 1wf0A4 GLU 76 HG2 0.04 0.01 -0.10 -0.04 2.34 2.25 1wf0A4 GLU 76 HG3 0.05 -0.03 -0.77 -0.04 2.34 1.55 1wf0A4 PRO 77 HA 0.08 -0.01 0.44 -0.51 4.44 4.45 1wf0A4 PRO 77 HB2 0.16 0.13 -0.09 -0.04 2.28 2.44 1wf0A4 PRO 77 HB3 0.06 -0.01 0.03 -0.04 2.02 2.07 1wf0A4 PRO 77 HG2 0.15 0.04 -0.00 -0.04 2.03 2.18 1wf0A4 PRO 77 HG3 0.13 0.04 -0.03 -0.04 2.03 2.12 1wf0A4 PRO 77 HD2 0.23 0.13 0.10 -0.04 3.68 4.11 1wf0A4 PRO 77 HD3 0.39 0.08 -0.18 -0.04 3.65 3.90 1wf0A4 LYS 78 H 0.06 0.06 0.17 -0.55 8.42 8.15 1wf0A4 LYS 78 HA 0.06 0.04 0.39 -0.75 4.32 4.06 1wf0A4 LYS 78 HB2 0.01 -0.04 0.16 -0.04 1.87 1.97 1wf0A4 LYS 78 HB3 0.00 0.01 -0.05 -0.04 1.79 1.71 1wf0A4 LYS 78 HG2 0.03 0.04 0.05 -0.04 1.46 1.54 1wf0A4 LYS 78 HG3 0.02 -0.00 0.08 -0.04 1.46 1.52 1wf0A4 LYS 78 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 1wf0A4 LYS 78 HD3 0.01 0.01 -0.01 -0.04 1.68 1.64 1wf0A4 LYS 78 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 1wf0A4 LYS 78 HE3 0.01 0.02 0.02 -0.04 2.99 3.00 1wf0A4 HIS 79 H 0.10 0.20 0.19 -0.55 8.41 8.35 1wf0A4 HIS 79 HA 0.01 0.09 0.68 -0.75 4.63 4.65 1wf0A4 HIS 79 HB2 0.01 0.12 -0.13 -0.04 3.26 3.23 1wf0A4 HIS 79 HB3 0.01 -0.05 -0.11 -0.04 3.20 3.00 1wf0A4 HIS 79 HD2 0.03 0.04 -0.25 -0.04 6.97 6.75 1wf0A4 HIS 79 HE1 0.03 -0.02 -0.01 -0.04 7.75 7.71 1wf0A4 ASN 80 H -0.05 0.23 0.11 -0.55 8.53 8.26 1wf0A4 ASN 80 HA 0.04 0.15 0.97 -0.75 4.76 5.17 1wf0A4 ASN 80 HB2 -0.01 -0.04 -0.11 -0.04 2.88 2.68 1wf0A4 ASN 80 HB3 -0.01 -0.00 0.04 -0.04 2.79 2.78 1wf0A4 ASN 80 HD21 -0.00 -0.04 -0.03 -0.04 7.03 6.91 1wf0A4 ASN 80 HD22 0.00 -0.00 -0.01 -0.04 7.74 7.69 1wf0A4 SER 81 H 0.03 0.13 0.14 -0.55 8.46 8.21 1wf0A4 SER 81 HA 0.04 0.17 0.75 -0.75 4.49 4.70 1wf0A4 SER 81 HB2 0.02 0.05 0.07 -0.04 3.95 4.05 1wf0A4 SER 81 HB3 0.03 -0.00 0.02 -0.04 3.93 3.95 1wf0A4 ASN 82 H 0.02 0.30 0.23 -0.55 8.53 8.53 1wf0A4 ASN 82 HA 0.01 0.03 0.49 -0.75 4.76 4.53 1wf0A4 ASN 82 HB2 0.01 0.00 -0.31 -0.04 2.88 2.54 1wf0A4 ASN 82 HB3 0.00 -0.01 -0.07 -0.04 2.79 2.67 1wf0A4 ASN 82 HD21 0.00 -0.09 0.08 -0.04 7.03 6.98 1wf0A4 ASN 82 HD22 0.01 0.46 0.59 -0.04 7.74 8.75 1wf0A4 SER 83 H 0.00 0.07 0.08 -0.55 8.46 8.07 1wf0A4 SER 83 HA 0.00 -0.04 0.42 -0.75 4.49 4.12 1wf0A4 SER 83 HB2 0.01 -0.01 -0.46 -0.04 3.95 3.45 1wf0A4 SER 83 HB3 0.01 0.05 0.07 -0.04 3.93 4.02 1wf0A4 GLY 84 H 0.00 0.13 0.15 -0.55 8.43 8.17 1wf0A4 GLY 84 HA2 0.00 0.24 0.87 -0.51 4.01 4.62 1wf0A4 GLY 84 HA3 0.00 0.02 0.25 -0.51 4.01 3.76 1wf0A4 PRO 85 HA 0.00 0.02 0.47 -0.51 4.44 4.43 1wf0A4 PRO 85 HB2 -0.00 0.09 -0.04 -0.04 2.28 2.29 1wf0A4 PRO 85 HB3 0.00 0.02 0.10 -0.04 2.02 2.09 1wf0A4 PRO 85 HG2 -0.00 0.02 0.08 -0.04 2.03 2.09 1wf0A4 PRO 85 HG3 -0.00 0.04 0.07 -0.04 2.03 2.10 1wf0A4 PRO 85 HD2 -0.00 0.08 0.21 -0.04 3.68 3.92 1wf0A4 PRO 85 HD3 0.00 0.16 0.18 -0.04 3.65 3.95 1wf0A4 SER 86 H 0.00 0.09 0.20 -0.55 8.46 8.21 1wf0A4 SER 86 HA 0.00 0.11 0.67 -0.75 4.49 4.52 1wf0A4 SER 86 HB2 0.00 -0.02 0.14 -0.04 3.95 4.03 1wf0A4 SER 86 HB3 0.00 0.05 -0.05 -0.04 3.93 3.89 1wf0A4 SER 87 H 0.00 0.16 0.19 -0.55 8.46 8.26 1wf0A4 SER 87 HA 0.00 0.18 0.91 -0.75 4.49 4.82 1wf0A4 SER 87 HB2 -0.00 0.03 0.01 -0.04 3.95 3.95 1wf0A4 SER 87 HB3 -0.00 0.00 -0.06 -0.04 3.93 3.83 1wf0A4 GLY 88 H 0.00 0.10 0.05 -0.55 8.43 8.04 1wf0A4 GLY 88 HA2 0.00 0.05 0.19 -0.51 4.01 3.73 1wf0A4 GLY 88 HA3 0.00 0.23 0.61 -0.51 4.01 4.34