============================================================================= 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 -1.061 3.153 6.455 -99.200 -91.000 PHE 25 1.000 -3.900 -9.165 -5.473 -99.200 -91.000 PHE 26 1.000 -3.677 -3.837 -3.744 -99.200 -91.000 TYR 29 0.840 -8.859 -6.313 -6.473 -99.200 -91.000 PHE 36 1.000 6.866 5.485 0.446 -99.200 -91.000 PHE 41 1.000 7.426 -4.716 4.461 -99.200 -91.000 PHE 44 1.000 3.058 -0.110 7.487 -99.200 -91.000 PHE 46 1.000 -0.487 5.608 1.677 -99.200 -91.000 PHE 49 1.000 -6.383 1.246 -4.743 -99.200 -91.000 HIS 71 0.900 -8.628 -5.742 7.716 -99.200 -91.000 HIS 79 0.900 2.535 13.770 6.591 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wf0A12 GLY 1 HA2 0.01 -0.11 0.18 -0.51 4.01 3.58 1wf0A12 GLY 1 HA3 0.01 -0.03 0.13 -0.51 4.01 3.61 1wf0A12 SER 2 H 0.01 0.03 -0.08 -0.55 8.46 7.88 1wf0A12 SER 2 HA 0.01 0.09 0.44 -0.75 4.49 4.27 1wf0A12 SER 2 HB2 0.01 -0.02 0.17 -0.04 3.95 4.07 1wf0A12 SER 2 HB3 0.01 0.20 -0.07 -0.04 3.93 4.04 1wf0A12 SER 3 H 0.02 0.10 0.04 -0.55 8.46 8.08 1wf0A12 SER 3 HA 0.03 -0.02 0.39 -0.75 4.49 4.13 1wf0A12 SER 3 HB2 0.02 0.15 -0.14 -0.04 3.95 3.95 1wf0A12 SER 3 HB3 0.03 0.03 0.11 -0.04 3.93 4.06 1wf0A12 GLY 4 H 0.03 0.09 0.02 -0.55 8.43 8.02 1wf0A12 GLY 4 HA2 0.02 0.20 0.56 -0.51 4.01 4.28 1wf0A12 GLY 4 HA3 0.02 -0.00 0.37 -0.51 4.01 3.89 1wf0A12 SER 5 H 0.03 0.62 -0.25 -0.55 8.46 8.32 1wf0A12 SER 5 HA 0.05 0.06 0.52 -0.75 4.49 4.38 1wf0A12 SER 5 HB2 0.06 -0.09 -0.33 -0.04 3.95 3.55 1wf0A12 SER 5 HB3 0.09 0.00 -0.14 -0.04 3.93 3.85 1wf0A12 SER 6 H 0.05 0.17 0.01 -0.55 8.46 8.14 1wf0A12 SER 6 HA 0.02 0.20 0.96 -0.75 4.49 4.92 1wf0A12 SER 6 HB2 0.03 0.13 0.19 -0.04 3.95 4.26 1wf0A12 SER 6 HB3 0.04 -0.06 -0.19 -0.04 3.93 3.67 1wf0A12 GLY 7 H -0.01 0.32 0.05 -0.55 8.43 8.24 1wf0A12 GLY 7 HA2 -0.30 0.15 0.85 -0.51 4.01 4.19 1wf0A12 GLY 7 HA3 -0.56 0.01 0.34 -0.51 4.01 3.29 1wf0A12 VAL 8 H -0.57 0.53 0.39 -0.55 8.24 8.04 1wf0A12 VAL 8 HA -0.16 0.16 1.04 -0.75 4.13 4.42 1wf0A12 VAL 8 HB -0.05 0.01 0.03 -0.04 2.12 2.07 1wf0A12 VAL 8 HG13 -0.05 0.02 -0.34 -0.04 0.97 0.56 1wf0A12 VAL 8 HG23 -0.14 -0.02 -0.05 -0.04 0.95 0.70 1wf0A12 PHE 9 H 0.12 0.67 0.42 -0.55 8.34 9.00 1wf0A12 PHE 9 HA 0.10 0.25 0.97 -0.75 4.62 5.18 1wf0A12 PHE 9 HB2 0.18 0.00 0.22 -0.04 3.15 3.50 1wf0A12 PHE 9 HB3 0.31 -0.00 -0.02 -0.04 3.06 3.31 1wf0A12 PHE 9 HD2 0.19 0.01 -0.11 -0.04 7.28 7.33 1wf0A12 PHE 9 HE2 0.16 -0.03 -0.17 -0.04 7.38 7.31 1wf0A12 PHE 9 HZ 0.07 -0.00 -0.09 -0.04 7.32 7.26 1wf0A12 VAL 10 H 0.16 0.72 0.33 -0.55 8.24 8.90 1wf0A12 VAL 10 HA 0.13 0.14 0.65 -0.75 4.13 4.30 1wf0A12 VAL 10 HB 0.11 -0.10 0.19 -0.04 2.12 2.27 1wf0A12 VAL 10 HG13 0.14 0.01 -0.12 -0.04 0.97 0.96 1wf0A12 VAL 10 HG23 0.05 -0.00 -0.12 -0.04 0.95 0.84 1wf0A12 GLY 11 H 0.20 0.44 0.14 -0.55 8.43 8.67 1wf0A12 GLY 11 HA2 0.20 0.12 0.53 -0.51 4.01 4.36 1wf0A12 GLY 11 HA3 0.13 0.01 0.42 -0.51 4.01 4.06 1wf0A12 ARG 12 H 0.04 0.09 0.26 -0.55 8.46 8.30 1wf0A12 ARG 12 HA 0.02 -0.02 0.46 -0.75 4.34 4.04 1wf0A12 ARG 12 HB2 0.06 -0.02 0.04 -0.04 1.90 1.95 1wf0A12 ARG 12 HB3 0.03 0.04 0.26 -0.04 1.80 2.09 1wf0A12 ARG 12 HG2 0.01 -0.01 0.11 -0.04 1.67 1.73 1wf0A12 ARG 12 HG3 0.03 -0.08 0.08 -0.04 1.67 1.66 1wf0A12 ARG 12 HD2 0.07 -0.09 -0.05 -0.04 3.22 3.11 1wf0A12 ARG 12 HD3 0.03 0.09 0.04 -0.04 3.22 3.34 1wf0A12 CYS 13 H 0.06 0.37 0.03 -0.55 8.50 8.41 1wf0A12 CYS 13 HA 0.08 0.21 0.80 -0.75 4.58 4.92 1wf0A12 CYS 13 HB2 0.19 0.19 -0.52 -0.04 2.97 2.79 1wf0A12 CYS 13 HB3 0.36 -0.12 -0.33 -0.04 2.97 2.85 1wf0A12 THR 14 H 0.14 0.23 0.04 -0.55 8.28 8.14 1wf0A12 THR 14 HA 0.23 0.16 0.89 -0.75 4.39 4.91 1wf0A12 THR 14 HB 0.07 -0.00 0.05 -0.04 4.32 4.40 1wf0A12 THR 14 HG23 0.05 0.05 -0.25 -0.04 1.22 1.03 1wf0A12 GLY 15 H 0.33 0.19 0.10 -0.55 8.43 8.50 1wf0A12 GLY 15 HA2 -0.70 0.08 0.29 -0.51 4.01 3.18 1wf0A12 GLY 15 HA3 -0.05 0.04 0.31 -0.51 4.01 3.80 1wf0A12 ASP 16 H -0.00 -0.01 -0.35 -0.55 8.40 7.49 1wf0A12 ASP 16 HA -0.04 0.02 0.28 -0.75 4.63 4.13 1wf0A12 ASP 16 HB2 -0.00 -0.06 0.01 -0.04 2.71 2.61 1wf0A12 ASP 16 HB3 -0.02 0.02 -0.10 -0.04 2.70 2.56 1wf0A12 MET 17 H -0.05 0.34 -0.30 -0.55 8.47 7.92 1wf0A12 MET 17 HA -0.05 -0.09 0.41 -0.75 4.52 4.03 1wf0A12 MET 17 HB2 -0.05 0.14 0.07 -0.04 2.15 2.28 1wf0A12 MET 17 HB3 -0.06 -0.06 -0.09 -0.04 2.03 1.77 1wf0A12 MET 17 HG2 -0.06 -0.04 -0.02 -0.04 2.63 2.48 1wf0A12 MET 17 HG3 -0.03 -0.02 0.03 -0.04 2.56 2.49 1wf0A12 MET 17 HE3 -0.05 0.01 -0.03 -0.04 2.10 1.99 1wf0A12 THR 18 H -0.05 0.02 0.25 -0.55 8.28 7.95 1wf0A12 THR 18 HA -0.10 0.31 0.92 -0.75 4.39 4.76 1wf0A12 THR 18 HB -0.04 -0.12 0.10 -0.04 4.32 4.22 1wf0A12 THR 18 HG23 -0.06 0.10 0.01 -0.04 1.22 1.23 1wf0A12 GLU 19 H -0.07 0.25 0.13 -0.55 8.60 8.37 1wf0A12 GLU 19 HA -0.03 0.07 0.23 -0.75 4.29 3.81 1wf0A12 GLU 19 HB2 -0.01 -0.05 0.11 -0.04 2.09 2.10 1wf0A12 GLU 19 HB3 0.00 0.12 0.07 -0.04 1.99 2.15 1wf0A12 GLU 19 HG2 0.00 0.24 0.04 -0.04 2.34 2.59 1wf0A12 GLU 19 HG3 -0.07 -0.03 -0.08 -0.04 2.34 2.12 1wf0A12 ASP 20 H -0.02 0.02 -0.48 -0.55 8.40 7.38 1wf0A12 ASP 20 HA 0.01 0.12 0.40 -0.75 4.63 4.40 1wf0A12 ASP 20 HB2 0.00 0.07 -0.02 -0.04 2.71 2.72 1wf0A12 ASP 20 HB3 -0.00 0.04 0.06 -0.04 2.70 2.76 1wf0A12 GLU 21 H -0.01 0.07 -0.04 -0.55 8.60 8.08 1wf0A12 GLU 21 HA 0.01 0.07 0.34 -0.75 4.29 3.95 1wf0A12 GLU 21 HB2 -0.04 0.03 0.19 -0.04 2.09 2.23 1wf0A12 GLU 21 HB3 -0.03 0.04 0.02 -0.04 1.99 1.98 1wf0A12 GLU 21 HG2 -0.01 0.01 0.10 -0.04 2.34 2.41 1wf0A12 GLU 21 HG3 -0.03 -0.17 0.20 -0.04 2.34 2.31 1wf0A12 LEU 22 H -0.03 0.34 -0.18 -0.55 8.37 7.96 1wf0A12 LEU 22 HA -0.19 0.03 0.33 -0.75 4.35 3.77 1wf0A12 LEU 22 HB2 0.07 0.08 -0.04 -0.04 1.64 1.72 1wf0A12 LEU 22 HB3 0.23 0.01 -0.08 -0.04 1.64 1.77 1wf0A12 LEU 22 HG -0.06 -0.07 -0.08 -0.04 1.64 1.38 1wf0A12 LEU 22 HD13 0.01 0.01 -0.26 -0.04 0.93 0.65 1wf0A12 LEU 22 HD23 -0.09 0.01 -0.10 -0.04 0.89 0.67 1wf0A12 ARG 23 H 0.05 0.49 -0.27 -0.55 8.46 8.17 1wf0A12 ARG 23 HA 0.12 -0.02 0.33 -0.75 4.34 4.02 1wf0A12 ARG 23 HB2 0.03 0.11 0.16 -0.04 1.90 2.16 1wf0A12 ARG 23 HB3 0.03 0.07 0.19 -0.04 1.80 2.05 1wf0A12 ARG 23 HG2 0.03 -0.01 -0.07 -0.04 1.67 1.58 1wf0A12 ARG 23 HG3 0.03 0.01 0.05 -0.04 1.67 1.72 1wf0A12 ARG 23 HD2 -0.00 -0.13 -0.03 -0.04 3.22 3.02 1wf0A12 ARG 23 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.13 1wf0A12 GLU 24 H 0.05 0.61 -0.31 -0.55 8.60 8.40 1wf0A12 GLU 24 HA 0.06 0.09 0.69 -0.75 4.29 4.38 1wf0A12 GLU 24 HB2 0.03 0.10 0.08 -0.04 2.09 2.26 1wf0A12 GLU 24 HB3 0.04 -0.02 -0.02 -0.04 1.99 1.95 1wf0A12 GLU 24 HG2 0.02 -0.02 0.05 -0.04 2.34 2.34 1wf0A12 GLU 24 HG3 0.03 0.01 0.04 -0.04 2.34 2.38 1wf0A12 PHE 25 H 0.09 0.36 -0.11 -0.55 8.34 8.13 1wf0A12 PHE 25 HA -0.04 0.10 0.63 -0.75 4.62 4.56 1wf0A12 PHE 25 HB2 -0.17 -0.02 0.02 -0.04 3.15 2.94 1wf0A12 PHE 25 HB3 -0.52 0.02 0.12 -0.04 3.06 2.65 1wf0A12 PHE 25 HD2 -0.52 -0.01 -0.21 -0.04 7.28 6.50 1wf0A12 PHE 25 HE2 -0.08 0.03 0.03 -0.04 7.38 7.32 1wf0A12 PHE 25 HZ 0.05 -0.02 -0.04 -0.04 7.32 7.26 1wf0A12 PHE 26 H 0.16 0.58 -0.07 -0.55 8.34 8.45 1wf0A12 PHE 26 HA 0.28 0.16 0.70 -0.75 4.62 5.01 1wf0A12 PHE 26 HB2 0.10 0.11 -0.00 -0.04 3.15 3.32 1wf0A12 PHE 26 HB3 0.42 -0.09 0.02 -0.04 3.06 3.36 1wf0A12 PHE 26 HD2 -0.06 0.02 -0.15 -0.04 7.28 7.04 1wf0A12 PHE 26 HE2 -0.05 -0.01 -0.13 -0.04 7.38 7.15 1wf0A12 PHE 26 HZ -0.06 0.01 -0.13 -0.04 7.32 7.10 1wf0A12 SER 27 H 0.19 0.18 -0.45 -0.55 8.46 7.83 1wf0A12 SER 27 HA 0.19 0.02 0.46 -0.75 4.49 4.40 1wf0A12 SER 27 HB2 0.07 -0.03 0.13 -0.04 3.95 4.09 1wf0A12 SER 27 HB3 0.10 0.29 0.26 -0.04 3.93 4.54 1wf0A12 GLN 28 H 0.13 0.14 -0.56 -0.55 8.47 7.64 1wf0A12 GLN 28 HA -0.03 0.12 0.49 -0.75 4.36 4.18 1wf0A12 GLN 28 HB2 -0.21 -0.02 0.08 -0.04 2.15 1.96 1wf0A12 GLN 28 HB3 -0.11 0.01 0.04 -0.04 2.02 1.91 1wf0A12 GLN 28 HG2 -0.01 0.14 -0.08 -0.04 2.40 2.41 1wf0A12 GLN 28 HG3 -0.67 -0.02 -0.23 -0.04 2.39 1.43 1wf0A12 GLN 28 HE21 -0.68 0.44 0.24 -0.04 6.97 6.93 1wf0A12 GLN 28 HE22 -0.71 -0.11 0.08 -0.04 7.69 6.91 1wf0A12 TYR 29 H 0.35 0.16 -0.61 -0.55 8.29 7.64 1wf0A12 TYR 29 HA -0.01 0.15 0.74 -0.75 4.56 4.69 1wf0A12 TYR 29 HB2 0.14 0.07 0.11 -0.04 3.06 3.34 1wf0A12 TYR 29 HB3 -0.02 -0.03 -0.04 -0.04 2.98 2.85 1wf0A12 TYR 29 HD2 0.04 -0.05 -0.01 -0.04 7.15 7.10 1wf0A12 TYR 29 HE2 -0.25 0.09 0.01 -0.04 6.85 6.65 1wf0A12 GLY 30 H 0.26 0.36 0.01 -0.55 8.43 8.51 1wf0A12 GLY 30 HA2 0.05 0.20 0.58 -0.51 4.01 4.34 1wf0A12 GLY 30 HA3 0.04 -0.14 0.31 -0.51 4.01 3.71 1wf0A12 ASP 31 H 0.14 0.06 0.04 -0.55 8.40 8.09 1wf0A12 ASP 31 HA 0.11 0.34 0.94 -0.75 4.63 5.26 1wf0A12 ASP 31 HB2 0.06 0.04 -0.00 -0.04 2.71 2.77 1wf0A12 ASP 31 HB3 0.08 -0.15 0.26 -0.04 2.70 2.85 1wf0A12 VAL 32 H 0.21 0.30 -0.19 -0.55 8.24 8.01 1wf0A12 VAL 32 HA -0.12 -0.03 0.61 -0.75 4.13 3.83 1wf0A12 VAL 32 HB -0.07 -0.04 -0.04 -0.04 2.12 1.93 1wf0A12 VAL 32 HG13 0.10 -0.01 0.03 -0.04 0.97 1.04 1wf0A12 VAL 32 HG23 -0.40 -0.01 -0.10 -0.04 0.95 0.39 1wf0A12 MET 33 H -0.03 -0.08 0.40 -0.55 8.47 8.22 1wf0A12 MET 33 HA -0.00 0.03 0.34 -0.75 4.52 4.13 1wf0A12 MET 33 HB2 -0.05 -0.05 -0.06 -0.04 2.15 1.95 1wf0A12 MET 33 HB3 -0.02 0.01 -0.06 -0.04 2.03 1.92 1wf0A12 MET 33 HG2 0.02 -0.02 0.16 -0.04 2.63 2.75 1wf0A12 MET 33 HG3 0.01 0.03 -0.06 -0.04 2.56 2.49 1wf0A12 MET 33 HE3 0.01 0.01 0.05 -0.04 2.10 2.12 1wf0A12 ASP 34 H -0.12 0.25 -0.04 -0.55 8.40 7.93 1wf0A12 ASP 34 HA -0.03 0.18 0.48 -0.75 4.63 4.51 1wf0A12 ASP 34 HB2 -0.02 -0.06 -0.31 -0.04 2.71 2.28 1wf0A12 ASP 34 HB3 0.01 -0.04 -0.06 -0.04 2.70 2.57 1wf0A12 VAL 35 H 0.01 0.22 0.13 -0.55 8.24 8.05 1wf0A12 VAL 35 HA -0.07 0.10 1.01 -0.75 4.13 4.42 1wf0A12 VAL 35 HB 0.00 -0.01 0.13 -0.04 2.12 2.21 1wf0A12 VAL 35 HG13 -0.01 0.02 -0.11 -0.04 0.97 0.82 1wf0A12 VAL 35 HG23 -0.05 -0.02 -0.20 -0.04 0.95 0.64 1wf0A12 PHE 36 H 0.15 0.52 0.31 -0.55 8.34 8.77 1wf0A12 PHE 36 HA 0.00 0.16 0.97 -0.75 4.62 5.00 1wf0A12 PHE 36 HB2 0.03 0.01 -0.04 -0.04 3.15 3.11 1wf0A12 PHE 36 HB3 0.13 0.03 0.03 -0.04 3.06 3.22 1wf0A12 PHE 36 HD2 -0.00 0.02 -0.04 -0.04 7.28 7.23 1wf0A12 PHE 36 HE2 -0.03 0.02 -0.06 -0.04 7.38 7.27 1wf0A12 PHE 36 HZ -0.01 -0.01 -0.07 -0.04 7.32 7.19 1wf0A12 ILE 37 H -1.11 0.17 0.09 -0.55 8.25 6.84 1wf0A12 ILE 37 HA -0.44 0.14 0.99 -0.75 4.18 4.11 1wf0A12 ILE 37 HB -0.32 -0.03 0.16 -0.04 1.89 1.65 1wf0A12 ILE 37 HG12 -0.17 0.05 -0.13 -0.04 1.49 1.20 1wf0A12 ILE 37 HG13 -0.18 -0.08 -0.43 -0.04 1.21 0.48 1wf0A12 ILE 37 HG23 -0.16 0.03 -0.16 -0.04 0.93 0.60 1wf0A12 ILE 37 HD13 -0.22 -0.02 -0.05 -0.04 0.88 0.55 1wf0A12 PRO 38 HA -0.07 0.01 0.43 -0.51 4.44 4.30 1wf0A12 PRO 38 HB2 0.11 0.12 -0.08 -0.04 2.28 2.40 1wf0A12 PRO 38 HB3 0.23 0.00 0.02 -0.04 2.02 2.23 1wf0A12 PRO 38 HG2 -0.29 0.08 0.03 -0.04 2.03 1.81 1wf0A12 PRO 38 HG3 0.08 0.03 -0.03 -0.04 2.03 2.07 1wf0A12 PRO 38 HD2 -0.36 0.04 0.24 -0.04 3.68 3.56 1wf0A12 PRO 38 HD3 -0.28 0.12 -0.09 -0.04 3.65 3.35 1wf0A12 LYS 39 H 0.05 0.11 0.20 -0.55 8.42 8.22 1wf0A12 LYS 39 HA 0.10 -0.04 0.32 -0.75 4.32 3.95 1wf0A12 LYS 39 HB2 0.07 0.02 0.10 -0.04 1.87 2.02 1wf0A12 LYS 39 HB3 0.07 -0.02 0.08 -0.04 1.79 1.88 1wf0A12 LYS 39 HG2 0.00 0.07 -0.10 -0.04 1.46 1.39 1wf0A12 LYS 39 HG3 0.03 0.03 0.07 -0.04 1.46 1.55 1wf0A12 LYS 39 HD2 0.04 0.03 0.04 -0.04 1.69 1.77 1wf0A12 LYS 39 HD3 0.09 -0.20 0.10 -0.04 1.68 1.62 1wf0A12 LYS 39 HE2 -0.03 0.05 0.01 -0.04 2.99 2.97 1wf0A12 LYS 39 HE3 -0.00 0.01 0.03 -0.04 2.99 2.99 1wf0A12 PRO 40 HA 0.09 -0.02 0.37 -0.51 4.44 4.37 1wf0A12 PRO 40 HB2 0.04 0.06 -0.11 -0.04 2.28 2.24 1wf0A12 PRO 40 HB3 0.05 0.01 0.08 -0.04 2.02 2.12 1wf0A12 PRO 40 HG2 0.02 0.03 0.06 -0.04 2.03 2.11 1wf0A12 PRO 40 HG3 0.02 0.03 0.07 -0.04 2.03 2.10 1wf0A12 PRO 40 HD2 0.05 0.13 0.26 -0.04 3.68 4.09 1wf0A12 PRO 40 HD3 0.04 0.06 0.18 -0.04 3.65 3.90 1wf0A12 PHE 41 H 0.21 0.07 0.11 -0.55 8.34 8.17 1wf0A12 PHE 41 HA 0.10 0.28 0.49 -0.75 4.62 4.74 1wf0A12 PHE 41 HB2 -0.06 0.06 -0.02 -0.04 3.15 3.09 1wf0A12 PHE 41 HB3 -0.00 -0.05 0.16 -0.04 3.06 3.13 1wf0A12 PHE 41 HD2 -0.04 0.13 -0.04 -0.04 7.28 7.29 1wf0A12 PHE 41 HE2 0.00 -0.06 -0.23 -0.04 7.38 7.05 1wf0A12 PHE 41 HZ 0.02 -0.09 -0.62 -0.04 7.32 6.59 1wf0A12 ARG 42 H 0.27 0.35 0.18 -0.55 8.46 8.72 1wf0A12 ARG 42 HA -0.30 0.15 0.89 -0.75 4.34 4.32 1wf0A12 ARG 42 HB2 -0.26 0.10 0.14 -0.04 1.90 1.83 1wf0A12 ARG 42 HB3 -0.29 -0.02 0.10 -0.04 1.80 1.55 1wf0A12 ARG 42 HG2 -0.14 -0.03 -0.02 -0.04 1.67 1.44 1wf0A12 ARG 42 HG3 -0.09 0.02 -0.25 -0.04 1.67 1.31 1wf0A12 ARG 42 HD2 -0.13 0.07 -0.04 -0.04 3.22 3.08 1wf0A12 ARG 42 HD3 -0.24 -0.02 -0.01 -0.04 3.22 2.91 1wf0A12 ALA 43 H -0.98 0.22 -0.10 -0.55 8.40 6.99 1wf0A12 ALA 43 HA -0.29 0.04 0.11 -0.75 4.34 3.45 1wf0A12 ALA 43 HB3 -0.09 0.05 0.12 -0.04 1.41 1.45 1wf0A12 PHE 44 H -0.35 0.03 -0.73 -0.55 8.34 6.73 1wf0A12 PHE 44 HA 0.07 0.42 0.52 -0.75 4.62 4.88 1wf0A12 PHE 44 HB2 0.04 -0.07 -0.17 -0.04 3.15 2.90 1wf0A12 PHE 44 HB3 -0.10 0.17 -0.28 -0.04 3.06 2.81 1wf0A12 PHE 44 HD2 -0.17 -0.14 -0.10 -0.04 7.28 6.84 1wf0A12 PHE 44 HE2 -0.39 0.06 -0.01 -0.04 7.38 7.01 1wf0A12 PHE 44 HZ -0.07 0.03 -0.08 -0.04 7.32 7.16 1wf0A12 ALA 45 H 0.09 0.38 0.13 -0.55 8.40 8.45 1wf0A12 ALA 45 HA -0.28 0.19 0.91 -0.75 4.34 4.40 1wf0A12 ALA 45 HB3 0.01 0.02 -0.08 -0.04 1.41 1.32 1wf0A12 PHE 46 H -0.04 0.40 0.30 -0.55 8.34 8.45 1wf0A12 PHE 46 HA -0.18 0.24 1.03 -0.75 4.62 4.96 1wf0A12 PHE 46 HB2 -0.02 0.01 -0.02 -0.04 3.15 3.08 1wf0A12 PHE 46 HB3 0.00 -0.04 0.09 -0.04 3.06 3.08 1wf0A12 PHE 46 HD2 -0.57 -0.05 -0.16 -0.04 7.28 6.46 1wf0A12 PHE 46 HE2 -0.28 0.04 -0.17 -0.04 7.38 6.93 1wf0A12 PHE 46 HZ -0.13 -0.04 -0.14 -0.04 7.32 6.96 1wf0A12 VAL 47 H -0.65 0.61 0.37 -0.55 8.24 8.03 1wf0A12 VAL 47 HA -0.37 0.11 1.11 -0.75 4.13 4.23 1wf0A12 VAL 47 HB -0.59 -0.01 0.11 -0.04 2.12 1.58 1wf0A12 VAL 47 HG13 -0.90 0.03 -0.09 -0.04 0.97 -0.04 1wf0A12 VAL 47 HG23 -0.17 -0.01 -0.19 -0.04 0.95 0.53 1wf0A12 THR 48 H -0.41 0.55 0.36 -0.55 8.28 8.22 1wf0A12 THR 48 HA -0.40 0.26 1.14 -0.75 4.39 4.63 1wf0A12 THR 48 HB -0.14 -0.09 0.09 -0.04 4.32 4.14 1wf0A12 THR 48 HG23 -0.04 -0.00 -0.08 -0.04 1.22 1.05 1wf0A12 PHE 49 H -0.06 0.88 0.33 -0.55 8.34 8.93 1wf0A12 PHE 49 HA -0.07 0.03 1.05 -0.75 4.62 4.87 1wf0A12 PHE 49 HB2 -0.12 0.05 0.02 -0.04 3.15 3.06 1wf0A12 PHE 49 HB3 -0.07 -0.11 -0.02 -0.04 3.06 2.82 1wf0A12 PHE 49 HD2 -0.14 -0.07 -0.24 -0.04 7.28 6.79 1wf0A12 PHE 49 HE2 -0.24 0.05 -0.14 -0.04 7.38 7.01 1wf0A12 PHE 49 HZ -0.59 0.02 -0.11 -0.04 7.32 6.60 1wf0A12 ALA 50 H 0.12 0.48 0.34 -0.55 8.40 8.80 1wf0A12 ALA 50 HA 0.04 0.05 0.41 -0.75 4.34 4.07 1wf0A12 ALA 50 HB3 0.05 0.04 0.18 -0.04 1.41 1.64 1wf0A12 ASP 51 H 0.10 -0.01 -0.46 -0.55 8.40 7.48 1wf0A12 ASP 51 HA 0.02 0.26 1.00 -0.75 4.63 5.16 1wf0A12 ASP 51 HB2 0.01 0.01 0.07 -0.04 2.71 2.76 1wf0A12 ASP 51 HB3 -0.01 -0.26 0.02 -0.04 2.70 2.40 1wf0A12 ASP 52 H 0.01 0.27 0.19 -0.55 8.40 8.32 1wf0A12 ASP 52 HA 0.01 0.11 0.58 -0.75 4.63 4.58 1wf0A12 ASP 52 HB2 0.01 0.06 0.13 -0.04 2.71 2.88 1wf0A12 ASP 52 HB3 0.00 0.01 0.08 -0.04 2.70 2.76 1wf0A12 GLN 53 H -0.02 0.05 -0.19 -0.55 8.47 7.76 1wf0A12 GLN 53 HA -0.03 0.18 0.57 -0.75 4.36 4.33 1wf0A12 GLN 53 HB2 -0.03 -0.02 0.03 -0.04 2.15 2.09 1wf0A12 GLN 53 HB3 -0.03 0.08 0.03 -0.04 2.02 2.06 1wf0A12 GLN 53 HG2 -0.01 -0.03 -0.03 -0.04 2.40 2.29 1wf0A12 GLN 53 HG3 -0.01 0.02 0.04 -0.04 2.39 2.39 1wf0A12 GLN 53 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.90 1wf0A12 GLN 53 HE22 -0.01 0.04 0.00 -0.04 7.69 7.68 1wf0A12 ILE 54 H -0.08 0.07 -0.31 -0.55 8.25 7.38 1wf0A12 ILE 54 HA -0.18 0.18 0.39 -0.75 4.18 3.82 1wf0A12 ILE 54 HB -0.31 0.05 -0.01 -0.04 1.89 1.58 1wf0A12 ILE 54 HG12 -0.09 0.13 -0.04 -0.04 1.49 1.45 1wf0A12 ILE 54 HG13 -0.07 -0.13 0.00 -0.04 1.21 0.96 1wf0A12 ILE 54 HG23 -0.60 0.01 -0.15 -0.04 0.93 0.15 1wf0A12 ILE 54 HD13 -0.02 0.00 0.03 -0.04 0.88 0.85 1wf0A12 ALA 55 H -0.14 0.18 -0.35 -0.55 8.40 7.54 1wf0A12 ALA 55 HA -0.27 0.10 0.34 -0.75 4.34 3.76 1wf0A12 ALA 55 HB3 0.05 0.05 -0.12 -0.04 1.41 1.35 1wf0A12 GLN 56 H -0.07 0.25 -0.27 -0.55 8.47 7.83 1wf0A12 GLN 56 HA -0.04 0.06 0.52 -0.75 4.36 4.15 1wf0A12 GLN 56 HB2 -0.03 0.19 0.22 -0.04 2.15 2.49 1wf0A12 GLN 56 HB3 -0.02 0.04 -0.03 -0.04 2.02 1.97 1wf0A12 GLN 56 HG2 -0.00 0.01 0.04 -0.04 2.40 2.40 1wf0A12 GLN 56 HG3 -0.01 -0.05 0.05 -0.04 2.39 2.34 1wf0A12 GLN 56 HE21 -0.00 -0.00 0.00 -0.04 6.97 6.93 1wf0A12 GLN 56 HE22 0.00 -0.00 0.01 -0.04 7.69 7.66 1wf0A12 SER 57 H -0.08 0.45 -0.13 -0.55 8.46 8.16 1wf0A12 SER 57 HA -0.04 0.03 0.31 -0.75 4.49 4.04 1wf0A12 SER 57 HB2 -0.05 -0.02 0.13 -0.04 3.95 3.98 1wf0A12 SER 57 HB3 -0.09 -0.01 0.07 -0.04 3.93 3.86 1wf0A12 LEU 58 H -0.12 0.03 -1.01 -0.55 8.37 6.72 1wf0A12 LEU 58 HA -0.06 0.08 0.50 -0.75 4.35 4.12 1wf0A12 LEU 58 HB2 -0.20 0.13 0.02 -0.04 1.64 1.54 1wf0A12 LEU 58 HB3 -0.13 -0.10 -0.12 -0.04 1.64 1.25 1wf0A12 LEU 58 HG -0.18 0.03 -0.07 -0.04 1.64 1.38 1wf0A12 LEU 58 HD13 -0.37 -0.04 -0.08 -0.04 0.93 0.39 1wf0A12 LEU 58 HD23 -0.06 -0.01 -0.03 -0.04 0.89 0.74 1wf0A12 CYS 59 H -0.08 0.19 -0.19 -0.55 8.50 7.88 1wf0A12 CYS 59 HA -0.11 0.00 0.18 -0.75 4.58 3.90 1wf0A12 CYS 59 HB2 -0.03 -0.07 0.13 -0.04 2.97 2.96 1wf0A12 CYS 59 HB3 -0.02 0.17 0.16 -0.04 2.97 3.23 1wf0A12 GLY 60 H -0.26 0.41 0.30 -0.55 8.43 8.34 1wf0A12 GLY 60 HA2 -0.04 -0.06 0.38 -0.51 4.01 3.78 1wf0A12 GLY 60 HA3 -0.01 0.15 0.75 -0.51 4.01 4.38 1wf0A12 GLU 61 H -0.09 0.53 -0.03 -0.55 8.60 8.46 1wf0A12 GLU 61 HA 0.01 0.07 0.81 -0.75 4.29 4.43 1wf0A12 GLU 61 HB2 -0.01 0.06 0.15 -0.04 2.09 2.24 1wf0A12 GLU 61 HB3 0.04 -0.07 -0.02 -0.04 1.99 1.90 1wf0A12 GLU 61 HG2 -0.01 0.06 -0.18 -0.04 2.34 2.18 1wf0A12 GLU 61 HG3 0.01 0.01 0.06 -0.04 2.34 2.38 1wf0A12 ASP 62 H 0.04 0.16 0.18 -0.55 8.40 8.23 1wf0A12 ASP 62 HA 0.05 0.27 0.91 -0.75 4.63 5.10 1wf0A12 ASP 62 HB2 0.07 0.02 0.01 -0.04 2.71 2.77 1wf0A12 ASP 62 HB3 0.07 0.01 0.06 -0.04 2.70 2.80 1wf0A12 LEU 63 H 0.07 0.40 0.27 -0.55 8.37 8.57 1wf0A12 LEU 63 HA 0.17 0.18 0.94 -0.75 4.35 4.88 1wf0A12 LEU 63 HB2 0.10 -0.05 -0.06 -0.04 1.64 1.60 1wf0A12 LEU 63 HB3 0.38 0.03 0.01 -0.04 1.64 2.01 1wf0A12 LEU 63 HG 0.09 0.09 -0.15 -0.04 1.64 1.63 1wf0A12 LEU 63 HD13 0.15 -0.01 -0.11 -0.04 0.93 0.93 1wf0A12 LEU 63 HD23 0.15 0.03 -0.26 -0.04 0.89 0.77 1wf0A12 ILE 64 H 0.22 0.18 0.15 -0.55 8.25 8.25 1wf0A12 ILE 64 HA 0.02 0.40 1.02 -0.75 4.18 4.87 1wf0A12 ILE 64 HB 0.12 -0.05 0.10 -0.04 1.89 2.02 1wf0A12 ILE 64 HG12 0.09 -0.05 -0.18 -0.04 1.49 1.31 1wf0A12 ILE 64 HG13 0.06 -0.01 -0.06 -0.04 1.21 1.17 1wf0A12 ILE 64 HG23 0.05 -0.01 -0.30 -0.04 0.93 0.62 1wf0A12 ILE 64 HD13 0.04 0.04 -0.21 -0.04 0.88 0.71 1wf0A12 ILE 65 H -0.08 0.80 0.16 -0.55 8.25 8.58 1wf0A12 ILE 65 HA -0.11 0.16 0.95 -0.75 4.18 4.42 1wf0A12 ILE 65 HB -0.27 0.01 0.06 -0.04 1.89 1.64 1wf0A12 ILE 65 HG12 -2.11 0.09 -0.34 -0.04 1.49 -0.92 1wf0A12 ILE 65 HG13 -0.47 0.03 -0.41 -0.04 1.21 0.32 1wf0A12 ILE 65 HG23 -0.47 -0.02 -0.08 -0.04 0.93 0.32 1wf0A12 ILE 65 HD13 -0.59 0.00 -0.14 -0.04 0.88 0.11 1wf0A12 LYS 66 H 0.04 0.25 0.08 -0.55 8.42 8.23 1wf0A12 LYS 66 HA 0.02 0.06 0.32 -0.75 4.32 3.96 1wf0A12 LYS 66 HB2 -0.02 0.22 0.15 -0.04 1.87 2.17 1wf0A12 LYS 66 HB3 -0.00 0.00 0.18 -0.04 1.79 1.93 1wf0A12 LYS 66 HG2 -0.00 -0.01 -0.08 -0.04 1.46 1.32 1wf0A12 LYS 66 HG3 -0.05 0.01 -0.30 -0.04 1.46 1.08 1wf0A12 LYS 66 HD2 -0.02 -0.04 -0.05 -0.04 1.69 1.54 1wf0A12 LYS 66 HD3 -0.01 0.00 -0.04 -0.04 1.68 1.59 1wf0A12 LYS 66 HE2 0.00 0.02 0.04 -0.04 2.99 3.01 1wf0A12 LYS 66 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1wf0A12 GLY 67 H 0.02 0.03 -0.70 -0.55 8.43 7.23 1wf0A12 GLY 67 HA2 0.02 0.00 0.24 -0.51 4.01 3.76 1wf0A12 GLY 67 HA3 0.01 0.22 0.82 -0.51 4.01 4.55 1wf0A12 ILE 68 H -0.01 0.27 -0.33 -0.55 8.25 7.63 1wf0A12 ILE 68 HA 0.01 0.10 0.51 -0.75 4.18 4.04 1wf0A12 ILE 68 HB 0.01 0.05 0.07 -0.04 1.89 1.97 1wf0A12 ILE 68 HG12 -0.02 -0.07 0.00 -0.04 1.49 1.36 1wf0A12 ILE 68 HG13 -0.05 -0.05 0.05 -0.04 1.21 1.13 1wf0A12 ILE 68 HG23 0.00 -0.01 -0.05 -0.04 0.93 0.84 1wf0A12 ILE 68 HD13 -0.01 0.01 -0.26 -0.04 0.88 0.57 1wf0A12 SER 69 H 0.02 0.15 0.18 -0.55 8.46 8.26 1wf0A12 SER 69 HA 0.02 0.29 1.07 -0.75 4.49 5.12 1wf0A12 SER 69 HB2 0.03 -0.01 -0.06 -0.04 3.95 3.87 1wf0A12 SER 69 HB3 0.04 -0.05 0.09 -0.04 3.93 3.97 1wf0A12 VAL 70 H 0.03 0.60 0.33 -0.55 8.24 8.65 1wf0A12 VAL 70 HA 0.07 0.25 0.89 -0.75 4.13 4.59 1wf0A12 VAL 70 HB 0.08 0.00 -0.08 -0.04 2.12 2.08 1wf0A12 VAL 70 HG13 0.00 0.04 -0.19 -0.04 0.97 0.77 1wf0A12 VAL 70 HG23 0.02 -0.01 -0.04 -0.04 0.95 0.87 1wf0A12 HIS 71 H 0.16 0.21 0.01 -0.55 8.41 8.25 1wf0A12 HIS 71 HA 0.05 0.23 0.96 -0.75 4.63 5.12 1wf0A12 HIS 71 HB2 0.03 0.02 -0.08 -0.04 3.26 3.20 1wf0A12 HIS 71 HB3 0.04 -0.07 0.12 -0.04 3.20 3.25 1wf0A12 HIS 71 HD2 0.06 -0.08 -0.27 -0.04 6.97 6.63 1wf0A12 HIS 71 HE1 0.03 0.01 -0.00 -0.04 7.75 7.74 1wf0A12 ILE 72 H -0.19 0.38 0.14 -0.55 8.25 8.02 1wf0A12 ILE 72 HA -0.01 0.11 0.53 -0.75 4.18 4.05 1wf0A12 ILE 72 HB -0.13 0.01 -0.12 -0.04 1.89 1.61 1wf0A12 ILE 72 HG12 -0.02 0.07 0.02 -0.04 1.49 1.52 1wf0A12 ILE 72 HG13 -0.03 0.04 -0.08 -0.04 1.21 1.10 1wf0A12 ILE 72 HG23 -0.08 -0.02 -0.15 -0.04 0.93 0.63 1wf0A12 ILE 72 HD13 0.03 -0.01 -0.15 -0.04 0.88 0.71 1wf0A12 SER 73 H 0.06 0.28 0.28 -0.55 8.46 8.53 1wf0A12 SER 73 HA 0.04 0.10 0.82 -0.75 4.49 4.70 1wf0A12 SER 73 HB2 0.18 0.00 -0.02 -0.04 3.95 4.07 1wf0A12 SER 73 HB3 0.27 0.08 -0.10 -0.04 3.93 4.13 1wf0A12 ASN 74 H 0.06 0.20 0.16 -0.55 8.53 8.40 1wf0A12 ASN 74 HA 0.04 0.16 0.96 -0.75 4.76 5.17 1wf0A12 ASN 74 HB2 0.01 0.03 0.02 -0.04 2.88 2.89 1wf0A12 ASN 74 HB3 0.03 -0.01 0.21 -0.04 2.79 2.98 1wf0A12 ASN 74 HD21 0.02 0.10 0.01 -0.04 7.03 7.12 1wf0A12 ASN 74 HD22 0.04 -0.03 -0.09 -0.04 7.74 7.62 1wf0A12 ALA 75 H 0.13 0.27 0.25 -0.55 8.40 8.51 1wf0A12 ALA 75 HA 0.16 0.16 0.84 -0.75 4.34 4.74 1wf0A12 ALA 75 HB3 0.41 -0.00 -0.10 -0.04 1.41 1.68 1wf0A12 GLU 76 H 0.15 0.17 0.00 -0.55 8.60 8.37 1wf0A12 GLU 76 HA 0.15 0.21 0.80 -0.75 4.29 4.69 1wf0A12 GLU 76 HB2 0.09 -0.04 0.09 -0.04 2.09 2.19 1wf0A12 GLU 76 HB3 0.09 0.03 0.00 -0.04 1.99 2.06 1wf0A12 GLU 76 HG2 0.09 0.03 -0.11 -0.04 2.34 2.31 1wf0A12 GLU 76 HG3 0.10 -0.05 -0.69 -0.04 2.34 1.64 1wf0A12 PRO 77 HA 0.09 0.03 0.43 -0.51 4.44 4.48 1wf0A12 PRO 77 HB2 0.08 0.14 -0.07 -0.04 2.28 2.39 1wf0A12 PRO 77 HB3 0.08 0.01 0.04 -0.04 2.02 2.12 1wf0A12 PRO 77 HG2 0.09 0.03 -0.05 -0.04 2.03 2.06 1wf0A12 PRO 77 HG3 0.23 0.05 -0.04 -0.04 2.03 2.23 1wf0A12 PRO 77 HD2 0.18 0.13 0.09 -0.04 3.68 4.03 1wf0A12 PRO 77 HD3 0.43 0.09 -0.16 -0.04 3.65 3.97 1wf0A12 LYS 78 H 0.07 0.10 0.16 -0.55 8.42 8.20 1wf0A12 LYS 78 HA 0.10 0.06 0.62 -0.75 4.32 4.35 1wf0A12 LYS 78 HB2 0.04 -0.01 0.14 -0.04 1.87 2.01 1wf0A12 LYS 78 HB3 0.04 0.05 -0.04 -0.04 1.79 1.80 1wf0A12 LYS 78 HG2 0.01 0.03 -0.02 -0.04 1.46 1.44 1wf0A12 LYS 78 HG3 0.02 -0.08 0.06 -0.04 1.46 1.42 1wf0A12 LYS 78 HD2 0.04 0.02 -0.00 -0.04 1.69 1.70 1wf0A12 LYS 78 HD3 0.02 0.01 0.00 -0.04 1.68 1.67 1wf0A12 LYS 78 HE2 0.01 -0.03 0.00 -0.04 2.99 2.93 1wf0A12 LYS 78 HE3 0.03 0.03 -0.02 -0.04 2.99 2.98 1wf0A12 HIS 79 H 0.02 -0.01 0.15 -0.55 8.41 8.02 1wf0A12 HIS 79 HA 0.01 0.14 0.50 -0.75 4.63 4.53 1wf0A12 HIS 79 HB2 0.00 0.02 -0.03 -0.04 3.26 3.21 1wf0A12 HIS 79 HB3 0.01 0.10 -0.41 -0.04 3.20 2.85 1wf0A12 HIS 79 HD2 -0.01 0.05 -0.18 -0.04 6.97 6.79 1wf0A12 HIS 79 HE1 -0.02 0.03 0.00 -0.04 7.75 7.72 1wf0A12 ASN 80 H -0.89 0.03 0.14 -0.55 8.53 7.26 1wf0A12 ASN 80 HA -0.51 -0.01 0.38 -0.75 4.76 3.86 1wf0A12 ASN 80 HB2 -0.13 0.04 -0.18 -0.04 2.88 2.56 1wf0A12 ASN 80 HB3 -0.13 0.04 0.09 -0.04 2.79 2.75 1wf0A12 ASN 80 HD21 -0.16 -0.28 0.09 -0.04 7.03 6.64 1wf0A12 ASN 80 HD22 -0.07 0.06 0.04 -0.04 7.74 7.73 1wf0A12 SER 81 H -0.33 0.13 -0.01 -0.55 8.46 7.70 1wf0A12 SER 81 HA -0.04 0.10 0.67 -0.75 4.49 4.47 1wf0A12 SER 81 HB2 0.05 0.16 -0.39 -0.04 3.95 3.73 1wf0A12 SER 81 HB3 0.13 -0.07 -0.07 -0.04 3.93 3.88 1wf0A12 ASN 82 H -0.01 0.18 0.12 -0.55 8.53 8.28 1wf0A12 ASN 82 HA 0.01 0.17 0.89 -0.75 4.76 5.07 1wf0A12 ASN 82 HB2 -0.02 -0.03 0.02 -0.04 2.88 2.81 1wf0A12 ASN 82 HB3 -0.01 0.04 -0.09 -0.04 2.79 2.69 1wf0A12 ASN 82 HD21 -0.01 -0.01 -0.03 -0.04 7.03 6.94 1wf0A12 ASN 82 HD22 -0.01 0.01 -0.01 -0.04 7.74 7.69 1wf0A12 SER 83 H -0.00 0.17 0.16 -0.55 8.46 8.24 1wf0A12 SER 83 HA -0.00 0.20 0.94 -0.75 4.49 4.87 1wf0A12 SER 83 HB2 -0.01 0.01 -0.03 -0.04 3.95 3.88 1wf0A12 SER 83 HB3 -0.01 -0.00 0.07 -0.04 3.93 3.94 1wf0A12 GLY 84 H -0.00 0.21 -0.01 -0.55 8.43 8.09 1wf0A12 GLY 84 HA2 -0.00 -0.02 0.33 -0.51 4.01 3.81 1wf0A12 GLY 84 HA3 -0.00 0.18 0.81 -0.51 4.01 4.49 1wf0A12 PRO 85 HA -0.00 -0.00 0.44 -0.51 4.44 4.37 1wf0A12 PRO 85 HB2 -0.00 0.06 -0.13 -0.04 2.28 2.17 1wf0A12 PRO 85 HB3 -0.00 0.03 0.03 -0.04 2.02 2.03 1wf0A12 PRO 85 HG2 -0.00 0.06 -0.05 -0.04 2.03 1.99 1wf0A12 PRO 85 HG3 -0.01 0.04 -0.05 -0.04 2.03 1.97 1wf0A12 PRO 85 HD2 -0.00 0.02 -0.51 -0.04 3.68 3.15 1wf0A12 PRO 85 HD3 -0.00 0.15 -0.06 -0.04 3.65 3.70 1wf0A12 SER 86 H -0.00 -0.01 0.18 -0.55 8.46 8.08 1wf0A12 SER 86 HA -0.00 0.21 0.77 -0.75 4.49 4.72 1wf0A12 SER 86 HB2 -0.00 0.10 -0.18 -0.04 3.95 3.82 1wf0A12 SER 86 HB3 -0.00 -0.05 0.05 -0.04 3.93 3.89 1wf0A12 SER 87 H -0.00 0.02 0.16 -0.55 8.46 8.09 1wf0A12 SER 87 HA -0.00 0.05 0.42 -0.75 4.49 4.20 1wf0A12 SER 87 HB2 -0.00 0.05 0.07 -0.04 3.95 4.03 1wf0A12 SER 87 HB3 -0.00 0.01 0.16 -0.04 3.93 4.06 1wf0A12 GLY 88 H -0.00 0.21 0.26 -0.55 8.43 8.36 1wf0A12 GLY 88 HA2 -0.00 0.01 0.15 -0.51 4.01 3.67 1wf0A12 GLY 88 HA3 -0.00 0.18 0.50 -0.51 4.01 4.17