============================================================================= 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. HIS 16 0.900 12.279 7.068 -26.316 -99.200 -91.000 PHE 36 1.000 -5.540 -3.051 -11.324 -99.200 -91.000 TRP 48 1.040 4.160 -3.201 -6.815 -99.200 -91.000 TRP6 48 1.020 2.707 -4.524 -5.530 -99.200 -91.000 TYR 61 0.840 7.654 -1.710 -3.183 -99.200 -91.000 HIS 65 0.900 -7.980 -1.514 -0.381 -99.200 -91.000 TYR 87 0.840 -3.023 -5.402 -1.568 -99.200 -91.000 TYR 98 0.840 -12.953 -0.917 -4.624 -99.200 -91.000 PHE 100 1.000 -6.276 -2.269 -6.068 -99.200 -91.000 TRP 110 1.040 5.648 5.323 3.143 -99.200 -91.000 TRP6 110 1.020 5.301 3.143 2.343 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wfoA15 GLY 1 HA2 0.00 -0.15 0.24 -0.51 4.01 3.59 1wfoA15 GLY 1 HA3 0.00 -0.06 0.19 -0.51 4.01 3.63 1wfoA15 SER 2 H 0.00 -0.01 0.08 -0.55 8.46 7.99 1wfoA15 SER 2 HA 0.00 -0.04 0.38 -0.75 4.49 4.08 1wfoA15 SER 2 HB2 0.00 0.25 -0.03 -0.04 3.95 4.12 1wfoA15 SER 2 HB3 0.00 -0.05 0.15 -0.04 3.93 3.99 1wfoA15 SER 3 H 0.00 0.26 0.25 -0.55 8.46 8.42 1wfoA15 SER 3 HA 0.00 0.14 0.40 -0.75 4.49 4.27 1wfoA15 SER 3 HB2 0.00 -0.10 0.09 -0.04 3.95 3.90 1wfoA15 SER 3 HB3 0.00 0.26 0.10 -0.04 3.93 4.25 1wfoA15 GLY 4 H 0.00 0.14 0.09 -0.55 8.43 8.12 1wfoA15 GLY 4 HA2 0.00 -0.01 0.39 -0.51 4.01 3.89 1wfoA15 GLY 4 HA3 0.00 0.18 0.81 -0.51 4.01 4.50 1wfoA15 SER 5 H 0.00 0.32 0.25 -0.55 8.46 8.48 1wfoA15 SER 5 HA 0.00 0.07 0.38 -0.75 4.49 4.19 1wfoA15 SER 5 HB2 0.00 -0.07 -0.42 -0.04 3.95 3.42 1wfoA15 SER 5 HB3 0.00 0.03 -0.03 -0.04 3.93 3.89 1wfoA15 SER 6 H 0.00 0.29 0.24 -0.55 8.46 8.44 1wfoA15 SER 6 HA 0.00 0.16 0.73 -0.75 4.49 4.62 1wfoA15 SER 6 HB2 0.00 -0.06 -0.16 -0.04 3.95 3.69 1wfoA15 SER 6 HB3 0.00 0.05 -0.01 -0.04 3.93 3.93 1wfoA15 GLY 7 H 0.00 0.28 0.22 -0.55 8.43 8.39 1wfoA15 GLY 7 HA2 0.00 0.13 0.58 -0.51 4.01 4.22 1wfoA15 GLY 7 HA3 0.00 0.05 0.32 -0.51 4.01 3.88 1wfoA15 ARG 8 H 0.00 0.28 0.21 -0.55 8.46 8.40 1wfoA15 ARG 8 HA 0.00 0.17 0.87 -0.75 4.34 4.62 1wfoA15 ARG 8 HB2 0.00 0.04 0.07 -0.04 1.90 1.97 1wfoA15 ARG 8 HB3 0.00 -0.01 -0.18 -0.04 1.80 1.58 1wfoA15 ARG 8 HG2 0.00 -0.00 -0.07 -0.04 1.67 1.56 1wfoA15 ARG 8 HG3 0.00 -0.04 -0.02 -0.04 1.67 1.57 1wfoA15 ARG 8 HD2 0.00 -0.08 -0.72 -0.04 3.22 2.38 1wfoA15 ARG 8 HD3 0.00 0.10 -0.30 -0.04 3.22 2.99 1wfoA15 ILE 9 H 0.00 0.19 0.17 -0.55 8.25 8.06 1wfoA15 ILE 9 HA 0.00 0.17 0.95 -0.75 4.18 4.55 1wfoA15 ILE 9 HB 0.00 0.00 0.13 -0.04 1.89 1.98 1wfoA15 ILE 9 HG12 0.00 -0.11 -0.25 -0.04 1.49 1.10 1wfoA15 ILE 9 HG13 0.00 0.02 -0.03 -0.04 1.21 1.16 1wfoA15 ILE 9 HG23 0.00 -0.00 -0.05 -0.04 0.93 0.83 1wfoA15 ILE 9 HD13 0.00 0.01 -0.05 -0.04 0.88 0.80 1wfoA15 GLY 10 H 0.00 0.24 0.11 -0.55 8.43 8.24 1wfoA15 GLY 10 HA2 0.00 0.05 0.50 -0.51 4.01 4.06 1wfoA15 GLY 10 HA3 0.00 0.06 0.32 -0.51 4.01 3.88 1wfoA15 ASP 11 H 0.00 0.36 0.23 -0.55 8.40 8.44 1wfoA15 ASP 11 HA 0.00 0.11 0.48 -0.75 4.63 4.47 1wfoA15 ASP 11 HB2 0.00 0.00 0.17 -0.04 2.71 2.84 1wfoA15 ASP 11 HB3 0.00 0.14 -0.08 -0.04 2.70 2.72 1wfoA15 GLY 12 H -0.00 0.35 0.25 -0.55 8.43 8.48 1wfoA15 GLY 12 HA2 -0.00 0.07 0.43 -0.51 4.01 4.01 1wfoA15 GLY 12 HA3 -0.00 0.06 0.36 -0.51 4.01 3.91 1wfoA15 SER 13 H -0.01 0.13 -0.00 -0.55 8.46 8.03 1wfoA15 SER 13 HA -0.02 0.14 0.59 -0.75 4.49 4.45 1wfoA15 SER 13 HB2 -0.01 -0.08 -0.28 -0.04 3.95 3.54 1wfoA15 SER 13 HB3 -0.01 -0.01 0.16 -0.04 3.93 4.03 1wfoA15 PRO 14 HA -0.07 0.08 0.58 -0.51 4.44 4.51 1wfoA15 PRO 14 HB2 -0.20 0.13 0.04 -0.04 2.28 2.20 1wfoA15 PRO 14 HB3 -0.07 0.00 0.12 -0.04 2.02 2.04 1wfoA15 PRO 14 HG2 -0.05 0.06 0.01 -0.04 2.03 2.01 1wfoA15 PRO 14 HG3 -0.02 0.02 0.03 -0.04 2.03 2.02 1wfoA15 PRO 14 HD2 -0.03 0.14 0.13 -0.04 3.68 3.88 1wfoA15 PRO 14 HD3 -0.02 0.05 0.00 -0.04 3.65 3.64 1wfoA15 SER 15 H -0.17 0.15 0.22 -0.55 8.46 8.12 1wfoA15 SER 15 HA -0.16 0.23 0.95 -0.75 4.49 4.76 1wfoA15 SER 15 HB2 -0.06 -0.04 0.03 -0.04 3.95 3.84 1wfoA15 SER 15 HB3 -0.04 0.04 -0.02 -0.04 3.93 3.86 1wfoA15 HIS 16 H -0.00 0.25 0.18 -0.55 8.41 8.30 1wfoA15 HIS 16 HA 0.01 0.18 0.88 -0.75 4.63 4.95 1wfoA15 HIS 16 HB2 0.01 -0.04 0.01 -0.04 3.26 3.20 1wfoA15 HIS 16 HB3 0.01 0.10 0.05 -0.04 3.20 3.32 1wfoA15 HIS 16 HD2 0.01 -0.01 -0.13 -0.04 6.97 6.79 1wfoA15 HIS 16 HE1 0.01 -0.04 -0.02 -0.04 7.75 7.65 1wfoA15 PRO 17 HA 0.05 0.11 0.57 -0.51 4.44 4.66 1wfoA15 PRO 17 HB2 0.04 0.13 0.06 -0.04 2.28 2.46 1wfoA15 PRO 17 HB3 0.04 -0.01 0.12 -0.04 2.02 2.14 1wfoA15 PRO 17 HG2 0.05 0.04 0.06 -0.04 2.03 2.13 1wfoA15 PRO 17 HG3 0.06 0.02 0.08 -0.04 2.03 2.15 1wfoA15 PRO 17 HD2 0.13 0.09 0.21 -0.04 3.68 4.07 1wfoA15 PRO 17 HD3 0.14 0.14 0.22 -0.04 3.65 4.11 1wfoA15 PRO 18 HA 0.03 0.11 0.52 -0.51 4.44 4.59 1wfoA15 PRO 18 HB2 0.02 0.11 -0.02 -0.04 2.28 2.35 1wfoA15 PRO 18 HB3 0.02 0.04 0.10 -0.04 2.02 2.15 1wfoA15 PRO 18 HG2 0.02 0.02 0.09 -0.04 2.03 2.12 1wfoA15 PRO 18 HG3 0.03 0.06 0.10 -0.04 2.03 2.18 1wfoA15 PRO 18 HD2 0.03 0.06 0.24 -0.04 3.68 3.97 1wfoA15 PRO 18 HD3 0.03 0.15 0.26 -0.04 3.65 4.05 1wfoA15 ILE 19 H 0.01 0.16 0.05 -0.55 8.25 7.92 1wfoA15 ILE 19 HA 0.01 0.15 0.58 -0.75 4.18 4.16 1wfoA15 ILE 19 HB 0.01 0.00 0.14 -0.04 1.89 1.99 1wfoA15 ILE 19 HG12 -0.00 0.02 -0.01 -0.04 1.49 1.45 1wfoA15 ILE 19 HG13 0.01 0.03 -0.05 -0.04 1.21 1.16 1wfoA15 ILE 19 HG23 0.00 -0.01 0.04 -0.04 0.93 0.92 1wfoA15 ILE 19 HD13 -0.00 -0.00 0.01 -0.04 0.88 0.85 1wfoA15 LEU 20 H 0.01 0.46 -0.45 -0.55 8.37 7.85 1wfoA15 LEU 20 HA 0.01 0.03 0.22 -0.75 4.35 3.86 1wfoA15 LEU 20 HB2 0.01 0.05 -0.01 -0.04 1.64 1.65 1wfoA15 LEU 20 HB3 0.01 -0.03 -0.10 -0.04 1.64 1.48 1wfoA15 LEU 20 HG 0.01 0.00 -0.13 -0.04 1.64 1.48 1wfoA15 LEU 20 HD13 0.01 0.01 -0.04 -0.04 0.93 0.87 1wfoA15 LEU 20 HD23 0.01 0.01 0.00 -0.04 0.89 0.86 1wfoA15 GLU 21 H 0.01 0.00 0.17 -0.55 8.60 8.23 1wfoA15 GLU 21 HA 0.00 -0.08 0.43 -0.75 4.29 3.88 1wfoA15 GLU 21 HB2 0.01 0.16 -0.14 -0.04 2.09 2.08 1wfoA15 GLU 21 HB3 0.01 0.13 0.15 -0.04 1.99 2.24 1wfoA15 GLU 21 HG2 0.00 -0.07 -0.13 -0.04 2.34 2.10 1wfoA15 GLU 21 HG3 0.00 -0.04 0.01 -0.04 2.34 2.27 1wfoA15 ARG 22 H 0.00 0.14 0.01 -0.55 8.46 8.07 1wfoA15 ARG 22 HA 0.00 0.28 0.95 -0.75 4.34 4.82 1wfoA15 ARG 22 HB2 0.00 -0.01 -0.13 -0.04 1.90 1.72 1wfoA15 ARG 22 HB3 0.00 -0.03 0.12 -0.04 1.80 1.85 1wfoA15 ARG 22 HG2 -0.00 0.08 -0.41 -0.04 1.67 1.30 1wfoA15 ARG 22 HG3 -0.00 0.01 -0.10 -0.04 1.67 1.53 1wfoA15 ARG 22 HD2 -0.00 -0.04 -0.06 -0.04 3.22 3.07 1wfoA15 ARG 22 HD3 -0.00 0.03 -0.16 -0.04 3.22 3.05 1wfoA15 THR 23 H 0.00 0.21 -0.02 -0.55 8.28 7.93 1wfoA15 THR 23 HA -0.00 0.09 0.57 -0.75 4.39 4.30 1wfoA15 THR 23 HB 0.00 0.02 0.14 -0.04 4.32 4.44 1wfoA15 THR 23 HG23 0.00 0.01 -0.12 -0.04 1.22 1.07 1wfoA15 LEU 24 H -0.00 0.17 0.10 -0.55 8.37 8.09 1wfoA15 LEU 24 HA -0.00 0.16 0.92 -0.75 4.35 4.66 1wfoA15 LEU 24 HB2 -0.00 -0.09 -0.02 -0.04 1.64 1.49 1wfoA15 LEU 24 HB3 -0.00 0.16 -0.00 -0.04 1.64 1.76 1wfoA15 LEU 24 HG -0.00 -0.02 0.01 -0.04 1.64 1.58 1wfoA15 LEU 24 HD13 -0.00 0.02 0.08 -0.04 0.93 0.99 1wfoA15 LEU 24 HD23 -0.00 0.06 -0.02 -0.04 0.89 0.88 1wfoA15 ASP 25 H -0.01 0.05 0.10 -0.55 8.40 8.00 1wfoA15 ASP 25 HA -0.01 0.11 0.36 -0.75 4.63 4.33 1wfoA15 ASP 25 HB2 -0.01 -0.01 -0.04 -0.04 2.71 2.60 1wfoA15 ASP 25 HB3 -0.02 0.03 0.10 -0.04 2.70 2.77 1wfoA15 ASP 26 H -0.02 0.42 0.24 -0.55 8.40 8.49 1wfoA15 ASP 26 HA -0.02 -0.10 0.32 -0.75 4.63 4.08 1wfoA15 ASP 26 HB2 -0.01 0.02 0.00 -0.04 2.71 2.69 1wfoA15 ASP 26 HB3 -0.01 0.01 0.30 -0.04 2.70 2.95 1wfoA15 VAL 27 H -0.02 0.02 0.07 -0.55 8.24 7.76 1wfoA15 VAL 27 HA -0.07 -0.07 0.31 -0.75 4.13 3.55 1wfoA15 VAL 27 HB -0.03 0.06 -0.01 -0.04 2.12 2.11 1wfoA15 VAL 27 HG13 -0.04 -0.04 -0.35 -0.04 0.97 0.50 1wfoA15 VAL 27 HG23 0.00 -0.00 -0.07 -0.04 0.95 0.84 1wfoA15 PRO 28 HA -0.01 0.26 0.55 -0.51 4.44 4.73 1wfoA15 PRO 28 HB2 -0.01 0.07 0.11 -0.04 2.28 2.41 1wfoA15 PRO 28 HB3 -0.03 0.11 0.26 -0.04 2.02 2.32 1wfoA15 PRO 28 HG2 -0.12 -0.02 0.07 -0.04 2.03 1.92 1wfoA15 PRO 28 HG3 -0.14 -0.00 0.02 -0.04 2.03 1.86 1wfoA15 PRO 28 HD2 -0.08 -0.09 0.22 -0.04 3.68 3.68 1wfoA15 PRO 28 HD3 -0.11 0.00 0.16 -0.04 3.65 3.66 1wfoA15 GLY 29 H 0.02 0.24 0.16 -0.55 8.43 8.30 1wfoA15 GLY 29 HA2 0.03 0.05 0.58 -0.51 4.01 4.15 1wfoA15 GLY 29 HA3 0.03 0.03 0.37 -0.51 4.01 3.92 1wfoA15 PRO 30 HA 0.06 0.21 0.22 -0.51 4.44 4.42 1wfoA15 PRO 30 HB2 0.05 0.03 -0.19 -0.04 2.28 2.13 1wfoA15 PRO 30 HB3 0.04 0.04 -0.10 -0.04 2.02 1.95 1wfoA15 PRO 30 HG2 0.04 0.01 0.05 -0.04 2.03 2.09 1wfoA15 PRO 30 HG3 0.03 0.04 0.06 -0.04 2.03 2.12 1wfoA15 PRO 30 HD2 0.04 0.07 0.20 -0.04 3.68 3.94 1wfoA15 PRO 30 HD3 0.03 0.11 0.21 -0.04 3.65 3.96 1wfoA15 PRO 31 HA 0.17 0.05 0.48 -0.51 4.44 4.63 1wfoA15 PRO 31 HB2 0.27 0.00 0.03 -0.04 2.28 2.54 1wfoA15 PRO 31 HB3 0.38 0.07 0.03 -0.04 2.02 2.46 1wfoA15 PRO 31 HG2 0.00 -0.07 0.09 -0.04 2.03 2.01 1wfoA15 PRO 31 HG3 0.12 0.02 -0.19 -0.04 2.03 1.95 1wfoA15 PRO 31 HD2 0.05 -0.04 0.06 -0.04 3.68 3.71 1wfoA15 PRO 31 HD3 0.08 0.33 0.08 -0.04 3.65 4.09 1wfoA15 MET 32 H 0.11 0.14 0.13 -0.55 8.47 8.31 1wfoA15 MET 32 HA 0.08 0.10 0.64 -0.75 4.52 4.58 1wfoA15 MET 32 HB2 0.05 -0.07 0.08 -0.04 2.15 2.18 1wfoA15 MET 32 HB3 0.06 0.04 0.04 -0.04 2.03 2.13 1wfoA15 MET 32 HG2 0.07 0.01 0.08 -0.04 2.63 2.75 1wfoA15 MET 32 HG3 0.07 0.05 -0.14 -0.04 2.56 2.49 1wfoA15 MET 32 HE3 0.04 -0.01 0.05 -0.04 2.10 2.13 1wfoA15 GLY 33 H 0.05 0.07 0.16 -0.55 8.43 8.17 1wfoA15 GLY 33 HA2 0.03 0.01 0.28 -0.51 4.01 3.82 1wfoA15 GLY 33 HA3 0.04 0.14 0.62 -0.51 4.01 4.30 1wfoA15 ILE 34 H 0.05 -0.01 0.12 -0.55 8.25 7.85 1wfoA15 ILE 34 HA 0.02 0.30 0.81 -0.75 4.18 4.57 1wfoA15 ILE 34 HB 0.02 -0.04 0.09 -0.04 1.89 1.91 1wfoA15 ILE 34 HG12 0.07 -0.18 0.03 -0.04 1.49 1.36 1wfoA15 ILE 34 HG13 0.05 0.01 -0.08 -0.04 1.21 1.14 1wfoA15 ILE 34 HG23 -0.11 0.01 -0.13 -0.04 0.93 0.65 1wfoA15 ILE 34 HD13 0.16 0.02 -0.30 -0.04 0.88 0.71 1wfoA15 LEU 35 H -0.15 0.56 0.36 -0.55 8.37 8.59 1wfoA15 LEU 35 HA -0.03 0.12 0.75 -0.75 4.35 4.43 1wfoA15 LEU 35 HB2 -0.04 0.07 -0.01 -0.04 1.64 1.62 1wfoA15 LEU 35 HB3 -0.00 -0.04 -0.00 -0.04 1.64 1.56 1wfoA15 LEU 35 HG -0.00 -0.05 -0.72 -0.04 1.64 0.82 1wfoA15 LEU 35 HD13 0.00 -0.01 -0.09 -0.04 0.93 0.78 1wfoA15 LEU 35 HD23 0.04 0.03 0.10 -0.04 0.89 1.02 1wfoA15 PHE 36 H 0.16 0.19 0.07 -0.55 8.34 8.22 1wfoA15 PHE 36 HA -0.05 0.20 1.06 -0.75 4.62 5.08 1wfoA15 PHE 36 HB2 -0.03 0.01 0.19 -0.04 3.15 3.27 1wfoA15 PHE 36 HB3 -0.07 0.03 -0.01 -0.04 3.06 2.97 1wfoA15 PHE 36 HD2 -0.14 0.00 -0.11 -0.04 7.28 6.99 1wfoA15 PHE 36 HE2 -0.66 -0.04 -0.21 -0.04 7.38 6.42 1wfoA15 PHE 36 HZ -0.09 0.14 -0.26 -0.04 7.32 7.07 1wfoA15 PRO 37 HA 0.03 0.09 0.55 -0.51 4.44 4.60 1wfoA15 PRO 37 HB2 -0.00 0.00 -0.02 -0.04 2.28 2.22 1wfoA15 PRO 37 HB3 -0.00 -0.00 0.05 -0.04 2.02 2.02 1wfoA15 PRO 37 HG2 -0.02 0.04 0.05 -0.04 2.03 2.06 1wfoA15 PRO 37 HG3 -0.03 0.03 0.00 -0.04 2.03 1.99 1wfoA15 PRO 37 HD2 -0.02 0.36 0.46 -0.04 3.68 4.44 1wfoA15 PRO 37 HD3 -0.06 0.24 -0.19 -0.04 3.65 3.59 1wfoA15 GLU 38 H 0.03 0.46 0.12 -0.55 8.60 8.67 1wfoA15 GLU 38 HA 0.02 0.20 1.02 -0.75 4.29 4.77 1wfoA15 GLU 38 HB2 -0.00 0.00 -0.05 -0.04 2.09 2.00 1wfoA15 GLU 38 HB3 0.00 0.05 0.15 -0.04 1.99 2.16 1wfoA15 GLU 38 HG2 0.00 -0.08 -0.41 -0.04 2.34 1.81 1wfoA15 GLU 38 HG3 -0.00 0.02 -0.09 -0.04 2.34 2.22 1wfoA15 VAL 39 H 0.01 0.30 0.08 -0.55 8.24 8.09 1wfoA15 VAL 39 HA 0.01 -0.08 0.95 -0.75 4.13 4.25 1wfoA15 VAL 39 HB -0.01 0.02 0.08 -0.04 2.12 2.18 1wfoA15 VAL 39 HG13 -0.07 0.05 0.01 -0.04 0.97 0.92 1wfoA15 VAL 39 HG23 0.04 -0.04 -0.27 -0.04 0.95 0.65 1wfoA15 ARG 40 H -0.01 0.49 0.47 -0.55 8.46 8.86 1wfoA15 ARG 40 HA -0.01 0.25 0.96 -0.75 4.34 4.79 1wfoA15 ARG 40 HB2 -0.02 -0.04 0.03 -0.04 1.90 1.84 1wfoA15 ARG 40 HB3 -0.01 -0.15 0.13 -0.04 1.80 1.73 1wfoA15 ARG 40 HG2 -0.01 -0.01 -0.26 -0.04 1.67 1.35 1wfoA15 ARG 40 HG3 -0.02 -0.04 -0.15 -0.04 1.67 1.43 1wfoA15 ARG 40 HD2 -0.01 -0.02 -0.07 -0.04 3.22 3.08 1wfoA15 ARG 40 HD3 -0.00 0.12 -0.55 -0.04 3.22 2.75 1wfoA15 THR 41 H -0.01 0.08 0.07 -0.55 8.28 7.87 1wfoA15 THR 41 HA 0.01 0.05 0.35 -0.75 4.39 4.05 1wfoA15 THR 41 HB 0.01 0.08 0.03 -0.04 4.32 4.40 1wfoA15 THR 41 HG23 0.01 0.01 -0.05 -0.04 1.22 1.15 1wfoA15 THR 42 H -0.01 0.08 0.03 -0.55 8.28 7.83 1wfoA15 THR 42 HA -0.03 0.29 0.51 -0.75 4.39 4.41 1wfoA15 THR 42 HB -0.01 -0.01 0.29 -0.04 4.32 4.55 1wfoA15 THR 42 HG23 0.01 -0.03 0.02 -0.04 1.22 1.18 1wfoA15 SER 43 H -0.04 0.28 -1.03 -0.55 8.46 7.12 1wfoA15 SER 43 HA -0.08 0.26 0.49 -0.75 4.49 4.40 1wfoA15 SER 43 HB2 -0.04 0.04 -0.15 -0.04 3.95 3.75 1wfoA15 SER 43 HB3 -0.03 -0.13 -0.14 -0.04 3.93 3.59 1wfoA15 VAL 44 H -0.03 0.83 0.37 -0.55 8.24 8.86 1wfoA15 VAL 44 HA -0.00 -0.04 0.66 -0.75 4.13 3.99 1wfoA15 VAL 44 HB -0.00 0.07 0.22 -0.04 2.12 2.36 1wfoA15 VAL 44 HG13 -0.04 0.01 -0.40 -0.04 0.97 0.50 1wfoA15 VAL 44 HG23 0.10 -0.02 -0.18 -0.04 0.95 0.80 1wfoA15 ARG 45 H 0.04 0.88 0.37 -0.55 8.46 9.19 1wfoA15 ARG 45 HA 0.04 0.17 0.95 -0.75 4.34 4.74 1wfoA15 ARG 45 HB2 -0.02 -0.05 -0.12 -0.04 1.90 1.67 1wfoA15 ARG 45 HB3 0.00 -0.07 0.13 -0.04 1.80 1.82 1wfoA15 ARG 45 HG2 0.03 0.24 -0.06 -0.04 1.67 1.84 1wfoA15 ARG 45 HG3 -0.01 -0.10 -0.15 -0.04 1.67 1.36 1wfoA15 ARG 45 HD2 -0.02 -0.01 -0.10 -0.04 3.22 3.04 1wfoA15 ARG 45 HD3 -0.02 -0.05 -0.07 -0.04 3.22 3.03 1wfoA15 LEU 46 H 0.07 0.23 0.25 -0.55 8.37 8.38 1wfoA15 LEU 46 HA -0.16 0.20 1.15 -0.75 4.35 4.78 1wfoA15 LEU 46 HB2 -1.16 0.12 0.04 -0.04 1.64 0.60 1wfoA15 LEU 46 HB3 -0.61 -0.08 -0.03 -0.04 1.64 0.88 1wfoA15 LEU 46 HG 0.12 0.03 -0.39 -0.04 1.64 1.36 1wfoA15 LEU 46 HD13 -0.42 -0.00 -0.16 -0.04 0.93 0.32 1wfoA15 LEU 46 HD23 0.18 -0.03 -0.12 -0.04 0.89 0.88 1wfoA15 ILE 47 H -0.14 0.64 0.41 -0.55 8.25 8.61 1wfoA15 ILE 47 HA -0.02 0.10 1.03 -0.75 4.18 4.53 1wfoA15 ILE 47 HB -0.17 0.04 0.06 -0.04 1.89 1.78 1wfoA15 ILE 47 HG12 -0.08 0.14 -0.09 -0.04 1.49 1.42 1wfoA15 ILE 47 HG13 -0.08 -0.07 -0.01 -0.04 1.21 1.01 1wfoA15 ILE 47 HG23 -0.06 0.00 -0.24 -0.04 0.93 0.59 1wfoA15 ILE 47 HD13 -0.07 -0.07 0.17 -0.04 0.88 0.86 1wfoA15 TRP 48 H -0.33 0.75 0.36 -0.55 7.97 8.21 1wfoA15 TRP 48 HA -0.07 0.43 0.88 -0.75 4.62 5.10 1wfoA15 TRP 48 HB2 -0.02 0.00 -0.06 -0.04 3.23 3.11 1wfoA15 TRP 48 HB3 -0.06 -0.11 -0.14 -0.04 3.23 2.88 1wfoA15 TRP 48 HD1 -0.02 0.14 -0.19 -0.04 7.22 7.12 1wfoA15 TRP 48 HE1 -0.88 -0.01 -0.12 -0.04 10.20 9.15 1wfoA15 TRP 48 HE3 -0.05 -0.16 -0.21 -0.04 7.59 7.12 1wfoA15 TRP 48 HZ2 -0.20 0.01 -0.21 -0.04 7.44 7.00 1wfoA15 TRP 48 HZ3 0.12 -0.11 -0.57 -0.04 7.13 6.54 1wfoA15 TRP 48 HH2 0.10 0.09 -0.47 -0.04 7.19 6.87 1wfoA15 GLN 49 H 0.26 0.29 0.05 -0.55 8.47 8.52 1wfoA15 GLN 49 HA -0.18 0.14 0.88 -0.75 4.36 4.44 1wfoA15 GLN 49 HB2 0.03 0.11 0.09 -0.04 2.15 2.34 1wfoA15 GLN 49 HB3 0.02 0.04 0.03 -0.04 2.02 2.07 1wfoA15 GLN 49 HG2 -0.10 -0.02 0.12 -0.04 2.40 2.36 1wfoA15 GLN 49 HG3 -0.08 0.05 -0.17 -0.04 2.39 2.16 1wfoA15 GLN 49 HE21 -0.01 0.03 -0.03 -0.04 6.97 6.93 1wfoA15 GLN 49 HE22 -0.01 -0.08 -0.03 -0.04 7.69 7.54 1wfoA15 PRO 50 HA 0.26 0.15 0.51 -0.51 4.44 4.85 1wfoA15 PRO 50 HB2 0.09 0.06 -0.10 -0.04 2.28 2.29 1wfoA15 PRO 50 HB3 0.13 0.04 0.04 -0.04 2.02 2.19 1wfoA15 PRO 50 HG2 0.01 -0.00 0.01 -0.04 2.03 2.01 1wfoA15 PRO 50 HG3 -0.02 0.03 0.03 -0.04 2.03 2.02 1wfoA15 PRO 50 HD2 -0.02 0.07 0.18 -0.04 3.68 3.87 1wfoA15 PRO 50 HD3 -0.11 0.15 0.19 -0.04 3.65 3.83 1wfoA15 PRO 51 HA 0.09 0.05 0.53 -0.51 4.44 4.59 1wfoA15 PRO 51 HB2 0.06 -0.03 -0.21 -0.04 2.28 2.06 1wfoA15 PRO 51 HB3 0.09 0.16 -0.23 -0.04 2.02 2.00 1wfoA15 PRO 51 HG2 0.07 -0.01 0.00 -0.04 2.03 2.05 1wfoA15 PRO 51 HG3 0.12 0.17 -0.06 -0.04 2.03 2.22 1wfoA15 PRO 51 HD2 0.19 0.07 0.15 -0.04 3.68 4.04 1wfoA15 PRO 51 HD3 0.32 0.19 0.17 -0.04 3.65 4.29 1wfoA15 ALA 52 H 0.05 0.17 0.17 -0.55 8.40 8.25 1wfoA15 ALA 52 HA 0.03 0.07 0.31 -0.75 4.34 4.00 1wfoA15 ALA 52 HB3 0.03 0.00 0.10 -0.04 1.41 1.50 1wfoA15 ALA 53 H 0.04 0.00 -0.65 -0.55 8.40 7.25 1wfoA15 ALA 53 HA 0.02 0.18 0.91 -0.75 4.34 4.69 1wfoA15 ALA 53 HB3 0.02 -0.00 0.02 -0.04 1.41 1.41 1wfoA15 PRO 54 HA 0.01 0.07 0.57 -0.51 4.44 4.58 1wfoA15 PRO 54 HB2 0.00 0.07 0.01 -0.04 2.28 2.32 1wfoA15 PRO 54 HB3 0.03 0.06 0.11 -0.04 2.02 2.18 1wfoA15 PRO 54 HG2 0.01 -0.10 0.05 -0.04 2.03 1.95 1wfoA15 PRO 54 HG3 0.03 0.08 0.03 -0.04 2.03 2.12 1wfoA15 PRO 54 HD2 0.01 -0.02 0.19 -0.04 3.68 3.82 1wfoA15 PRO 54 HD3 0.03 0.41 -0.36 -0.04 3.65 3.68 1wfoA15 ASN 55 H 0.00 0.10 -0.08 -0.55 8.53 8.00 1wfoA15 ASN 55 HA -0.01 -0.06 0.24 -0.75 4.76 4.18 1wfoA15 ASN 55 HB2 -0.01 0.44 0.07 -0.04 2.88 3.33 1wfoA15 ASN 55 HB3 -0.01 -0.08 0.08 -0.04 2.79 2.75 1wfoA15 ASN 55 HD21 -0.00 0.17 -0.42 -0.04 7.03 6.73 1wfoA15 ASN 55 HD22 0.01 0.01 -0.17 -0.04 7.74 7.55 1wfoA15 GLY 56 H -0.02 -0.00 -0.48 -0.55 8.43 7.38 1wfoA15 GLY 56 HA2 -0.03 -0.09 0.30 -0.51 4.01 3.67 1wfoA15 GLY 56 HA3 -0.05 0.14 0.48 -0.51 4.01 4.08 1wfoA15 ILE 57 H -0.03 0.09 0.09 -0.55 8.25 7.85 1wfoA15 ILE 57 HA -0.02 0.02 0.47 -0.75 4.18 3.91 1wfoA15 ILE 57 HB -0.03 -0.07 0.18 -0.04 1.89 1.93 1wfoA15 ILE 57 HG12 -0.01 0.00 0.05 -0.04 1.49 1.49 1wfoA15 ILE 57 HG13 -0.01 0.06 0.05 -0.04 1.21 1.27 1wfoA15 ILE 57 HG23 -0.02 0.03 -0.08 -0.04 0.93 0.82 1wfoA15 ILE 57 HD13 -0.01 -0.01 -0.03 -0.04 0.88 0.78 1wfoA15 ILE 58 H -0.01 0.08 0.30 -0.55 8.25 8.07 1wfoA15 ILE 58 HA -0.13 0.06 0.47 -0.75 4.18 3.83 1wfoA15 ILE 58 HB 0.08 0.01 0.21 -0.04 1.89 2.14 1wfoA15 ILE 58 HG12 0.01 -0.01 0.22 -0.04 1.49 1.67 1wfoA15 ILE 58 HG13 0.12 0.02 0.11 -0.04 1.21 1.42 1wfoA15 ILE 58 HG23 -0.06 -0.05 0.14 -0.04 0.93 0.91 1wfoA15 ILE 58 HD13 -0.14 0.02 0.06 -0.04 0.88 0.78 1wfoA15 LEU 59 H -0.20 0.83 0.59 -0.55 8.37 9.05 1wfoA15 LEU 59 HA -0.04 0.13 0.98 -0.75 4.35 4.67 1wfoA15 LEU 59 HB2 -0.19 0.03 -0.02 -0.04 1.64 1.42 1wfoA15 LEU 59 HB3 -0.08 -0.08 0.08 -0.04 1.64 1.52 1wfoA15 LEU 59 HG -0.14 0.09 0.08 -0.04 1.64 1.63 1wfoA15 LEU 59 HD13 -0.11 -0.03 -0.25 -0.04 0.93 0.49 1wfoA15 LEU 59 HD23 -0.05 0.00 -0.17 -0.04 0.89 0.63 1wfoA15 ALA 60 H -0.18 0.19 0.40 -0.55 8.40 8.26 1wfoA15 ALA 60 HA 0.22 -0.13 -0.29 -0.75 4.34 3.39 1wfoA15 ALA 60 HB3 0.11 -0.02 0.04 -0.04 1.41 1.50 1wfoA15 TYR 61 H 0.41 0.60 0.18 -0.55 8.29 8.93 1wfoA15 TYR 61 HA 0.40 0.13 0.98 -0.75 4.56 5.31 1wfoA15 TYR 61 HB2 0.31 -0.07 -0.03 -0.04 3.06 3.23 1wfoA15 TYR 61 HB3 0.14 0.02 0.12 -0.04 2.98 3.22 1wfoA15 TYR 61 HD2 0.15 -0.04 -0.29 -0.04 7.15 6.93 1wfoA15 TYR 61 HE2 0.21 0.02 -0.08 -0.04 6.85 6.96 1wfoA15 GLN 62 H 0.32 0.65 0.40 -0.55 8.47 9.29 1wfoA15 GLN 62 HA -0.05 0.33 1.16 -0.75 4.36 5.05 1wfoA15 GLN 62 HB2 -1.29 -0.01 -0.19 -0.04 2.15 0.62 1wfoA15 GLN 62 HB3 -0.64 -0.02 -0.02 -0.04 2.02 1.29 1wfoA15 GLN 62 HG2 -0.38 0.01 -0.32 -0.04 2.40 1.67 1wfoA15 GLN 62 HG3 -0.37 0.01 -0.09 -0.04 2.39 1.90 1wfoA15 GLN 62 HE21 -0.83 -0.01 -0.10 -0.04 6.97 5.98 1wfoA15 GLN 62 HE22 -0.92 0.01 -0.15 -0.04 7.69 6.59 1wfoA15 ILE 63 H -0.24 0.67 0.34 -0.55 8.25 8.47 1wfoA15 ILE 63 HA -0.32 0.45 1.04 -0.75 4.18 4.60 1wfoA15 ILE 63 HB -0.64 -0.02 -0.04 -0.04 1.89 1.15 1wfoA15 ILE 63 HG12 -0.37 -0.03 -0.20 -0.04 1.49 0.85 1wfoA15 ILE 63 HG13 -0.60 0.13 -0.07 -0.04 1.21 0.63 1wfoA15 ILE 63 HG23 -0.97 -0.01 -0.23 -0.04 0.93 -0.33 1wfoA15 ILE 63 HD13 -0.93 -0.02 -0.25 -0.04 0.88 -0.36 1wfoA15 THR 64 H -0.22 0.56 0.26 -0.55 8.28 8.33 1wfoA15 THR 64 HA -0.28 0.25 0.90 -0.75 4.39 4.51 1wfoA15 THR 64 HB -0.21 0.01 -0.10 -0.04 4.32 3.98 1wfoA15 THR 64 HG23 -0.24 -0.00 -0.17 -0.04 1.22 0.76 1wfoA15 HIS 65 H -0.56 0.39 0.11 -0.55 8.41 7.80 1wfoA15 HIS 65 HA -0.34 0.48 1.00 -0.75 4.63 5.02 1wfoA15 HIS 65 HB2 -0.38 -0.04 -0.11 -0.04 3.26 2.69 1wfoA15 HIS 65 HB3 -1.05 -0.01 -0.21 -0.04 3.20 1.90 1wfoA15 HIS 65 HD2 0.04 -0.04 -0.19 -0.04 6.97 6.74 1wfoA15 HIS 65 HE1 0.05 -0.02 0.02 -0.04 7.75 7.76 1wfoA15 ARG 66 H 0.08 0.25 0.23 -0.55 8.46 8.46 1wfoA15 ARG 66 HA 0.03 0.13 0.60 -0.75 4.34 4.35 1wfoA15 ARG 66 HB2 -0.08 0.09 0.03 -0.04 1.90 1.89 1wfoA15 ARG 66 HB3 -0.10 0.03 -0.23 -0.04 1.80 1.47 1wfoA15 ARG 66 HG2 -0.05 -0.07 -0.02 -0.04 1.67 1.49 1wfoA15 ARG 66 HG3 -0.07 0.07 -0.39 -0.04 1.67 1.24 1wfoA15 ARG 66 HD2 -0.08 -0.01 -0.22 -0.04 3.22 2.86 1wfoA15 ARG 66 HD3 -0.07 0.02 -0.20 -0.04 3.22 2.93 1wfoA15 LEU 67 H -0.19 0.22 0.17 -0.55 8.37 8.02 1wfoA15 LEU 67 HA -0.60 0.28 0.82 -0.75 4.35 4.10 1wfoA15 LEU 67 HB2 -0.22 0.09 0.25 -0.04 1.64 1.72 1wfoA15 LEU 67 HB3 -0.23 0.10 0.08 -0.04 1.64 1.55 1wfoA15 LEU 67 HG -0.65 -0.06 0.03 -0.04 1.64 0.93 1wfoA15 LEU 67 HD13 -0.10 -0.01 -0.02 -0.04 0.93 0.76 1wfoA15 LEU 67 HD23 -1.16 -0.01 -0.07 -0.04 0.89 -0.40 1wfoA15 ASN 68 H -0.16 0.36 0.28 -0.55 8.53 8.46 1wfoA15 ASN 68 HA -0.06 0.02 0.25 -0.75 4.76 4.22 1wfoA15 ASN 68 HB2 -0.04 -0.04 -0.02 -0.04 2.88 2.73 1wfoA15 ASN 68 HB3 -0.05 -0.03 -0.10 -0.04 2.79 2.58 1wfoA15 ASN 68 HD21 -0.01 -0.03 -0.07 -0.04 7.03 6.88 1wfoA15 ASN 68 HD22 -0.00 0.00 -0.05 -0.04 7.74 7.65 1wfoA15 THR 69 H -0.12 -0.05 -0.64 -0.55 8.28 6.92 1wfoA15 THR 69 HA -0.05 0.21 0.77 -0.75 4.39 4.56 1wfoA15 THR 69 HB -0.04 -0.10 0.15 -0.04 4.32 4.28 1wfoA15 THR 69 HG23 -0.04 -0.04 -0.31 -0.04 1.22 0.79 1wfoA15 THR 70 H -0.04 0.01 0.09 -0.55 8.28 7.80 1wfoA15 THR 70 HA -0.03 -0.04 0.36 -0.75 4.39 3.92 1wfoA15 THR 70 HB -0.06 -0.09 -0.22 -0.04 4.32 3.91 1wfoA15 THR 70 HG23 -0.07 0.09 -0.03 -0.04 1.22 1.17 1wfoA15 THR 71 H -0.03 0.02 0.14 -0.55 8.28 7.87 1wfoA15 THR 71 HA -0.02 -0.05 0.37 -0.75 4.39 3.93 1wfoA15 THR 71 HB -0.02 0.05 0.02 -0.04 4.32 4.33 1wfoA15 THR 71 HG23 -0.01 -0.01 0.10 -0.04 1.22 1.25 1wfoA15 ALA 72 H -0.03 0.06 0.21 -0.55 8.40 8.09 1wfoA15 ALA 72 HA -0.05 0.24 0.98 -0.75 4.34 4.76 1wfoA15 ALA 72 HB3 -0.04 0.01 0.02 -0.04 1.41 1.36 1wfoA15 ASN 73 H -0.04 0.31 0.03 -0.55 8.53 8.29 1wfoA15 ASN 73 HA -0.03 0.01 0.55 -0.75 4.76 4.54 1wfoA15 ASN 73 HB2 -0.02 -0.03 -0.34 -0.04 2.88 2.46 1wfoA15 ASN 73 HB3 -0.02 0.01 0.12 -0.04 2.79 2.86 1wfoA15 ASN 73 HD21 -0.02 0.00 -0.07 -0.04 7.03 6.90 1wfoA15 ASN 73 HD22 -0.02 -0.03 -0.01 -0.04 7.74 7.64 1wfoA15 THR 74 H -0.04 0.06 0.06 -0.55 8.28 7.82 1wfoA15 THR 74 HA -0.06 0.01 0.35 -0.75 4.39 3.93 1wfoA15 THR 74 HB -0.06 -0.00 0.08 -0.04 4.32 4.29 1wfoA15 THR 74 HG23 -0.04 -0.01 -0.03 -0.04 1.22 1.10 1wfoA15 ALA 75 H -0.10 0.16 0.14 -0.55 8.40 8.06 1wfoA15 ALA 75 HA -0.14 0.25 0.99 -0.75 4.34 4.69 1wfoA15 ALA 75 HB3 -0.15 0.00 -0.13 -0.04 1.41 1.09 1wfoA15 THR 76 H -0.29 0.28 0.19 -0.55 8.28 7.91 1wfoA15 THR 76 HA -0.15 0.01 0.52 -0.75 4.39 4.02 1wfoA15 THR 76 HB -0.59 0.03 0.26 -0.04 4.32 3.97 1wfoA15 THR 76 HG23 0.06 0.01 -0.01 -0.04 1.22 1.24 1wfoA15 VAL 77 H -0.16 0.17 0.40 -0.55 8.24 8.10 1wfoA15 VAL 77 HA -0.23 0.14 0.66 -0.75 4.13 3.95 1wfoA15 VAL 77 HB -0.16 -0.04 0.13 -0.04 2.12 2.02 1wfoA15 VAL 77 HG13 -0.27 -0.02 -0.18 -0.04 0.97 0.46 1wfoA15 VAL 77 HG23 -0.20 0.07 0.00 -0.04 0.95 0.77 1wfoA15 GLU 78 H -0.17 0.31 0.21 -0.55 8.60 8.40 1wfoA15 GLU 78 HA 0.00 0.14 0.94 -0.75 4.29 4.61 1wfoA15 GLU 78 HB2 0.13 0.05 -0.07 -0.04 2.09 2.16 1wfoA15 GLU 78 HB3 -0.04 0.08 0.12 -0.04 1.99 2.11 1wfoA15 GLU 78 HG2 0.25 -0.06 -0.20 -0.04 2.34 2.30 1wfoA15 GLU 78 HG3 0.13 0.09 -0.12 -0.04 2.34 2.39 1wfoA15 VAL 79 H 0.06 0.16 0.18 -0.55 8.24 8.08 1wfoA15 VAL 79 HA 0.13 0.30 1.09 -0.75 4.13 4.89 1wfoA15 VAL 79 HB 0.11 -0.07 0.16 -0.04 2.12 2.28 1wfoA15 VAL 79 HG13 0.21 0.04 -0.08 -0.04 0.97 1.10 1wfoA15 VAL 79 HG23 0.19 -0.01 -0.07 -0.04 0.95 1.02 1wfoA15 LEU 80 H 0.29 0.96 0.37 -0.55 8.37 9.44 1wfoA15 LEU 80 HA 0.22 0.16 0.94 -0.75 4.35 4.91 1wfoA15 LEU 80 HB2 0.36 0.01 -0.03 -0.04 1.64 1.94 1wfoA15 LEU 80 HB3 0.33 -0.05 0.14 -0.04 1.64 2.01 1wfoA15 LEU 80 HG 0.24 -0.01 -0.38 -0.04 1.64 1.45 1wfoA15 LEU 80 HD13 0.10 0.01 -0.22 -0.04 0.93 0.78 1wfoA15 LEU 80 HD23 0.44 0.00 0.04 -0.04 0.89 1.33 1wfoA15 ALA 81 H 0.19 0.09 0.17 -0.55 8.40 8.30 1wfoA15 ALA 81 HA 0.15 0.27 0.64 -0.75 4.34 4.65 1wfoA15 ALA 81 HB3 0.10 -0.03 0.09 -0.04 1.41 1.53 1wfoA15 PRO 82 HA 0.40 0.10 0.31 -0.51 4.44 4.73 1wfoA15 PRO 82 HB2 0.09 0.06 -0.13 -0.04 2.28 2.26 1wfoA15 PRO 82 HB3 0.07 -0.15 -0.80 -0.04 2.02 1.10 1wfoA15 PRO 82 HG2 0.06 -0.03 -0.03 -0.04 2.03 1.98 1wfoA15 PRO 82 HG3 0.04 0.24 0.00 -0.04 2.03 2.27 1wfoA15 PRO 82 HD2 0.08 0.01 0.16 -0.04 3.68 3.89 1wfoA15 PRO 82 HD3 0.09 0.29 0.28 -0.04 3.65 4.28 1wfoA15 SER 83 H 0.10 -0.02 -0.69 -0.55 8.46 7.31 1wfoA15 SER 83 HA 0.01 0.28 0.82 -0.75 4.49 4.85 1wfoA15 SER 83 HB2 0.03 -0.00 -0.11 -0.04 3.95 3.83 1wfoA15 SER 83 HB3 0.01 -0.03 0.05 -0.04 3.93 3.93 1wfoA15 ALA 84 H 0.01 0.37 -0.34 -0.55 8.40 7.89 1wfoA15 ALA 84 HA -0.11 0.09 0.93 -0.75 4.34 4.51 1wfoA15 ALA 84 HB3 0.21 0.09 0.07 -0.04 1.41 1.73 1wfoA15 ARG 85 H -0.41 0.10 0.14 -0.55 8.46 7.74 1wfoA15 ARG 85 HA -1.37 0.21 0.69 -0.75 4.34 3.12 1wfoA15 ARG 85 HB2 -0.42 -0.07 0.07 -0.04 1.90 1.44 1wfoA15 ARG 85 HB3 -0.55 0.20 0.10 -0.04 1.80 1.51 1wfoA15 ARG 85 HG2 -0.38 -0.03 -0.33 -0.04 1.67 0.88 1wfoA15 ARG 85 HG3 -0.25 -0.02 -0.06 -0.04 1.67 1.30 1wfoA15 ARG 85 HD2 -0.32 0.17 0.10 -0.04 3.22 3.13 1wfoA15 ARG 85 HD3 -0.21 -0.02 -0.03 -0.04 3.22 2.92 1wfoA15 GLN 86 H -0.55 -0.02 0.12 -0.55 8.47 7.47 1wfoA15 GLN 86 HA -0.45 0.23 1.06 -0.75 4.36 4.44 1wfoA15 GLN 86 HB2 -0.11 -0.07 0.00 -0.04 2.15 1.93 1wfoA15 GLN 86 HB3 -0.05 0.20 0.20 -0.04 2.02 2.33 1wfoA15 GLN 86 HG2 -0.17 0.05 -0.05 -0.04 2.40 2.19 1wfoA15 GLN 86 HG3 -0.41 -0.04 -0.64 -0.04 2.39 1.26 1wfoA15 GLN 86 HE21 -0.13 0.05 -0.05 -0.04 6.97 6.80 1wfoA15 GLN 86 HE22 -0.11 -0.02 -0.03 -0.04 7.69 7.49 1wfoA15 TYR 87 H 0.32 0.59 0.28 -0.55 8.29 8.93 1wfoA15 TYR 87 HA 0.21 0.05 0.56 -0.75 4.56 4.62 1wfoA15 TYR 87 HB2 0.56 0.12 -0.24 -0.04 3.06 3.46 1wfoA15 TYR 87 HB3 0.47 -0.02 -0.17 -0.04 2.98 3.21 1wfoA15 TYR 87 HD2 0.27 -0.06 -0.20 -0.04 7.15 7.12 1wfoA15 TYR 87 HE2 0.13 -0.05 -0.16 -0.04 6.85 6.72 1wfoA15 THR 88 H -0.57 0.18 0.15 -0.55 8.28 7.49 1wfoA15 THR 88 HA -0.16 0.26 1.16 -0.75 4.39 4.90 1wfoA15 THR 88 HB -0.21 -0.03 0.10 -0.04 4.32 4.15 1wfoA15 THR 88 HG23 -0.09 0.03 -0.08 -0.04 1.22 1.03 1wfoA15 ALA 89 H -0.06 0.90 0.34 -0.55 8.40 9.02 1wfoA15 ALA 89 HA -0.17 0.18 0.91 -0.75 4.34 4.51 1wfoA15 ALA 89 HB3 0.20 -0.01 -0.09 -0.04 1.41 1.47 1wfoA15 THR 90 H -0.12 0.28 0.16 -0.55 8.28 8.05 1wfoA15 THR 90 HA -0.08 0.18 1.01 -0.75 4.39 4.74 1wfoA15 THR 90 HB -0.04 -0.00 0.06 -0.04 4.32 4.30 1wfoA15 THR 90 HG23 -0.07 -0.01 -0.26 -0.04 1.22 0.84 1wfoA15 GLY 91 H -0.05 0.42 0.28 -0.55 8.43 8.54 1wfoA15 GLY 91 HA2 -0.01 -0.00 0.38 -0.51 4.01 3.87 1wfoA15 GLY 91 HA3 0.00 0.08 0.60 -0.51 4.01 4.18 1wfoA15 LEU 92 H -0.05 0.18 0.08 -0.55 8.37 8.02 1wfoA15 LEU 92 HA 0.04 0.23 0.81 -0.75 4.35 4.68 1wfoA15 LEU 92 HB2 -0.24 0.09 -0.24 -0.04 1.64 1.21 1wfoA15 LEU 92 HB3 -0.94 0.00 -0.09 -0.04 1.64 0.57 1wfoA15 LEU 92 HG -0.23 -0.14 -0.92 -0.04 1.64 0.30 1wfoA15 LEU 92 HD13 -0.26 -0.02 -0.41 -0.04 0.93 0.20 1wfoA15 LEU 92 HD23 -0.62 0.04 -0.34 -0.04 0.89 -0.07 1wfoA15 LYS 93 H 0.42 0.15 0.05 -0.55 8.42 8.48 1wfoA15 LYS 93 HA 0.08 0.16 0.81 -0.75 4.32 4.62 1wfoA15 LYS 93 HB2 0.10 -0.02 -0.02 -0.04 1.87 1.89 1wfoA15 LYS 93 HB3 0.15 -0.04 0.06 -0.04 1.79 1.92 1wfoA15 LYS 93 HG2 0.06 0.25 -0.13 -0.04 1.46 1.60 1wfoA15 LYS 93 HG3 0.05 -0.07 -0.01 -0.04 1.46 1.39 1wfoA15 LYS 93 HD2 0.04 -0.05 -0.22 -0.04 1.69 1.42 1wfoA15 LYS 93 HD3 0.02 0.03 -0.07 -0.04 1.68 1.62 1wfoA15 LYS 93 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.95 1wfoA15 LYS 93 HE3 -0.01 -0.04 -0.03 -0.04 2.99 2.87 1wfoA15 PRO 94 HA 0.06 0.16 0.48 -0.51 4.44 4.64 1wfoA15 PRO 94 HB2 0.02 0.03 -0.02 -0.04 2.28 2.28 1wfoA15 PRO 94 HB3 0.02 -0.13 -0.01 -0.04 2.02 1.86 1wfoA15 PRO 94 HG2 0.02 0.04 0.03 -0.04 2.03 2.08 1wfoA15 PRO 94 HG3 0.02 -0.03 0.01 -0.04 2.03 2.00 1wfoA15 PRO 94 HD2 0.04 0.09 0.17 -0.04 3.68 3.94 1wfoA15 PRO 94 HD3 0.04 0.23 0.19 -0.04 3.65 4.07 1wfoA15 GLU 95 H 0.04 0.81 0.40 -0.55 8.60 9.30 1wfoA15 GLU 95 HA 0.02 0.02 0.44 -0.75 4.29 4.01 1wfoA15 GLU 95 HB2 0.02 0.22 -0.09 -0.04 2.09 2.20 1wfoA15 GLU 95 HB3 0.01 -0.04 0.27 -0.04 1.99 2.19 1wfoA15 GLU 95 HG2 0.01 -0.01 0.06 -0.04 2.34 2.35 1wfoA15 GLU 95 HG3 0.01 -0.02 0.07 -0.04 2.34 2.37 1wfoA15 SER 96 H 0.06 0.16 0.18 -0.55 8.46 8.31 1wfoA15 SER 96 HA -0.00 0.12 0.59 -0.75 4.49 4.45 1wfoA15 SER 96 HB2 0.08 0.23 -0.23 -0.04 3.95 3.98 1wfoA15 SER 96 HB3 -0.10 -0.07 0.06 -0.04 3.93 3.78 1wfoA15 VAL 97 H -0.08 0.17 0.17 -0.55 8.24 7.95 1wfoA15 VAL 97 HA 0.06 0.26 0.96 -0.75 4.13 4.66 1wfoA15 VAL 97 HB -0.04 -0.07 0.03 -0.04 2.12 2.00 1wfoA15 VAL 97 HG13 0.00 0.01 -0.15 -0.04 0.97 0.79 1wfoA15 VAL 97 HG23 -0.01 0.00 -0.32 -0.04 0.95 0.58 1wfoA15 TYR 98 H 0.19 0.69 0.28 -0.55 8.29 8.91 1wfoA15 TYR 98 HA 0.04 0.33 1.08 -0.75 4.56 5.26 1wfoA15 TYR 98 HB2 0.20 0.20 0.10 -0.04 3.06 3.51 1wfoA15 TYR 98 HB3 0.18 -0.01 -0.12 -0.04 2.98 2.99 1wfoA15 TYR 98 HD2 0.04 -0.02 -0.29 -0.04 7.15 6.84 1wfoA15 TYR 98 HE2 0.07 0.17 -0.09 -0.04 6.85 6.96 1wfoA15 LEU 99 H 0.07 0.59 0.32 -0.55 8.37 8.81 1wfoA15 LEU 99 HA 0.21 0.12 0.79 -0.75 4.35 4.71 1wfoA15 LEU 99 HB2 0.05 -0.05 -0.03 -0.04 1.64 1.56 1wfoA15 LEU 99 HB3 0.02 0.03 0.10 -0.04 1.64 1.75 1wfoA15 LEU 99 HG 0.03 -0.01 -0.13 -0.04 1.64 1.48 1wfoA15 LEU 99 HD13 0.00 0.01 -0.36 -0.04 0.93 0.54 1wfoA15 LEU 99 HD23 0.11 0.02 -0.27 -0.04 0.89 0.71 1wfoA15 PHE 100 H 0.48 1.14 0.37 -0.55 8.34 9.77 1wfoA15 PHE 100 HA 0.09 0.36 0.93 -0.75 4.62 5.24 1wfoA15 PHE 100 HB2 0.36 0.21 0.23 -0.04 3.15 3.91 1wfoA15 PHE 100 HB3 0.07 -0.04 -0.06 -0.04 3.06 2.99 1wfoA15 PHE 100 HD2 0.16 0.07 -0.22 -0.04 7.28 7.25 1wfoA15 PHE 100 HE2 0.23 -0.01 -0.21 -0.04 7.38 7.36 1wfoA15 PHE 100 HZ 0.02 -0.05 -0.19 -0.04 7.32 7.06 1wfoA15 ARG 101 H -0.07 0.66 0.31 -0.55 8.46 8.81 1wfoA15 ARG 101 HA -0.01 0.35 0.99 -0.75 4.34 4.92 1wfoA15 ARG 101 HB2 -0.06 0.01 -0.01 -0.04 1.90 1.80 1wfoA15 ARG 101 HB3 -0.12 -0.09 0.07 -0.04 1.80 1.62 1wfoA15 ARG 101 HG2 -0.06 0.02 -0.24 -0.04 1.67 1.35 1wfoA15 ARG 101 HG3 -0.02 0.04 -0.33 -0.04 1.67 1.31 1wfoA15 ARG 101 HD2 -0.03 0.01 -0.14 -0.04 3.22 3.02 1wfoA15 ARG 101 HD3 -0.03 -0.04 -0.15 -0.04 3.22 2.96 1wfoA15 ILE 102 H -0.09 0.81 0.39 -0.55 8.25 8.81 1wfoA15 ILE 102 HA -0.32 0.38 1.08 -0.75 4.18 4.56 1wfoA15 ILE 102 HB -0.25 0.00 0.20 -0.04 1.89 1.80 1wfoA15 ILE 102 HG12 -1.24 -0.00 -0.12 -0.04 1.49 0.09 1wfoA15 ILE 102 HG13 -0.33 -0.08 -0.31 -0.04 1.21 0.44 1wfoA15 ILE 102 HG23 -0.83 -0.00 -0.11 -0.04 0.93 -0.05 1wfoA15 ILE 102 HD13 -0.18 0.00 -0.13 -0.04 0.88 0.53 1wfoA15 THR 103 H -0.03 0.43 0.48 -0.55 8.28 8.61 1wfoA15 THR 103 HA 0.10 0.24 0.83 -0.75 4.39 4.80 1wfoA15 THR 103 HB 0.09 -0.11 -0.03 -0.04 4.32 4.23 1wfoA15 THR 103 HG23 0.23 0.03 -0.02 -0.04 1.22 1.42 1wfoA15 ALA 104 H 0.08 0.29 0.24 -0.55 8.40 8.47 1wfoA15 ALA 104 HA -0.73 0.25 1.23 -0.75 4.34 4.34 1wfoA15 ALA 104 HB3 -0.56 0.02 0.12 -0.04 1.41 0.94 1wfoA15 GLN 105 H -0.66 0.64 0.39 -0.55 8.47 8.30 1wfoA15 GLN 105 HA -1.31 0.32 1.06 -0.75 4.36 3.67 1wfoA15 GLN 105 HB2 -2.94 0.02 -0.27 -0.04 2.15 -1.09 1wfoA15 GLN 105 HB3 -0.71 -0.11 -0.04 -0.04 2.02 1.12 1wfoA15 GLN 105 HG2 -0.56 0.09 -0.31 -0.04 2.40 1.58 1wfoA15 GLN 105 HG3 -1.13 -0.01 -0.10 -0.04 2.39 1.12 1wfoA15 GLN 105 HE21 -0.07 0.01 -0.10 -0.04 6.97 6.77 1wfoA15 GLN 105 HE22 0.07 -0.02 -0.09 -0.04 7.69 7.61 1wfoA15 THR 106 H -0.47 0.60 0.30 -0.55 8.28 8.16 1wfoA15 THR 106 HA -0.21 0.31 0.91 -0.75 4.39 4.66 1wfoA15 THR 106 HB -0.12 -0.18 0.11 -0.04 4.32 4.08 1wfoA15 THR 106 HG23 -0.16 0.05 -0.40 -0.04 1.22 0.67 1wfoA15 ARG 107 H -0.10 0.18 0.13 -0.55 8.46 8.11 1wfoA15 ARG 107 HA -0.09 0.16 0.45 -0.75 4.34 4.10 1wfoA15 ARG 107 HB2 -0.05 0.03 0.10 -0.04 1.90 1.94 1wfoA15 ARG 107 HB3 -0.06 0.02 0.11 -0.04 1.80 1.84 1wfoA15 ARG 107 HG2 -0.06 -0.08 0.07 -0.04 1.67 1.57 1wfoA15 ARG 107 HG3 -0.05 0.05 -0.28 -0.04 1.67 1.35 1wfoA15 ARG 107 HD2 -0.04 0.01 0.03 -0.04 3.22 3.18 1wfoA15 ARG 107 HD3 -0.03 -0.02 0.01 -0.04 3.22 3.14 1wfoA15 LYS 108 H -0.10 -0.04 -0.26 -0.55 8.42 7.47 1wfoA15 LYS 108 HA -0.04 0.17 0.65 -0.75 4.32 4.34 1wfoA15 LYS 108 HB2 -0.06 -0.01 -0.01 -0.04 1.87 1.74 1wfoA15 LYS 108 HB3 -0.03 0.03 0.02 -0.04 1.79 1.77 1wfoA15 LYS 108 HG2 -0.06 -0.05 -0.07 -0.04 1.46 1.24 1wfoA15 LYS 108 HG3 -0.04 -0.03 -0.10 -0.04 1.46 1.25 1wfoA15 LYS 108 HD2 -0.04 0.06 -0.37 -0.04 1.69 1.30 1wfoA15 LYS 108 HD3 -0.03 -0.01 -0.13 -0.04 1.68 1.47 1wfoA15 LYS 108 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.91 1wfoA15 LYS 108 HE3 -0.02 0.02 -0.05 -0.04 2.99 2.90 1wfoA15 GLY 109 H -0.17 0.00 -0.11 -0.55 8.43 7.61 1wfoA15 GLY 109 HA2 -0.18 0.10 0.21 -0.51 4.01 3.63 1wfoA15 GLY 109 HA3 -0.03 0.15 0.68 -0.51 4.01 4.30 1wfoA15 TRP 110 H 0.20 0.19 0.12 -0.55 7.97 7.93 1wfoA15 TRP 110 HA -0.07 0.40 1.11 -0.75 4.62 5.30 1wfoA15 TRP 110 HB2 -0.04 -0.06 0.17 -0.04 3.23 3.26 1wfoA15 TRP 110 HB3 -0.06 0.10 0.04 -0.04 3.23 3.28 1wfoA15 TRP 110 HD1 -0.03 -0.03 -0.02 -0.04 7.22 7.09 1wfoA15 TRP 110 HE1 -0.03 -0.01 -0.10 -0.04 10.20 10.02 1wfoA15 TRP 110 HE3 -0.09 0.07 -0.22 -0.04 7.59 7.31 1wfoA15 TRP 110 HZ2 -0.02 -0.02 -0.16 -0.04 7.44 7.20 1wfoA15 TRP 110 HZ3 -0.08 -0.01 -0.58 -0.04 7.13 6.42 1wfoA15 TRP 110 HH2 -0.00 0.19 -0.53 -0.04 7.19 6.80 1wfoA15 GLY 111 H 0.02 0.16 0.15 -0.55 8.43 8.22 1wfoA15 GLY 111 HA2 0.04 -0.01 0.43 -0.51 4.01 3.96 1wfoA15 GLY 111 HA3 0.02 0.29 0.37 -0.51 4.01 4.18 1wfoA15 GLU 112 H 0.03 0.31 0.13 -0.55 8.60 8.52 1wfoA15 GLU 112 HA 0.03 0.01 0.31 -0.75 4.29 3.88 1wfoA15 GLU 112 HB2 0.03 -0.00 0.04 -0.04 2.09 2.11 1wfoA15 GLU 112 HB3 0.04 -0.04 -0.28 -0.04 1.99 1.67 1wfoA15 GLU 112 HG2 0.03 0.01 0.07 -0.04 2.34 2.41 1wfoA15 GLU 112 HG3 0.02 0.01 0.08 -0.04 2.34 2.40 1wfoA15 ALA 113 H 0.02 0.15 0.19 -0.55 8.40 8.21 1wfoA15 ALA 113 HA 0.03 0.36 1.05 -0.75 4.34 5.02 1wfoA15 ALA 113 HB3 -0.01 -0.00 -0.14 -0.04 1.41 1.22 1wfoA15 ALA 114 H -0.01 0.68 0.38 -0.55 8.40 8.90 1wfoA15 ALA 114 HA 0.03 0.06 0.85 -0.75 4.34 4.53 1wfoA15 ALA 114 HB3 0.03 -0.03 0.11 -0.04 1.41 1.48 1wfoA15 GLU 115 H 0.04 0.16 0.21 -0.55 8.60 8.46 1wfoA15 GLU 115 HA 0.06 0.29 0.90 -0.75 4.29 4.78 1wfoA15 GLU 115 HB2 0.03 -0.00 0.12 -0.04 2.09 2.20 1wfoA15 GLU 115 HB3 0.05 -0.04 -0.09 -0.04 1.99 1.87 1wfoA15 GLU 115 HG2 0.02 0.04 -0.20 -0.04 2.34 2.15 1wfoA15 GLU 115 HG3 0.00 0.02 -0.18 -0.04 2.34 2.14 1wfoA15 ALA 116 H 0.19 0.67 0.26 -0.55 8.40 8.98 1wfoA15 ALA 116 HA 0.19 0.10 0.89 -0.75 4.34 4.77 1wfoA15 ALA 116 HB3 0.23 0.01 -0.06 -0.04 1.41 1.54 1wfoA15 LEU 117 H 0.16 0.15 0.15 -0.55 8.37 8.28 1wfoA15 LEU 117 HA 0.17 0.30 0.93 -0.75 4.35 4.99 1wfoA15 LEU 117 HB2 0.05 0.00 0.08 -0.04 1.64 1.73 1wfoA15 LEU 117 HB3 0.02 -0.03 -0.06 -0.04 1.64 1.53 1wfoA15 LEU 117 HG 0.09 -0.06 -0.17 -0.04 1.64 1.46 1wfoA15 LEU 117 HD13 0.04 0.01 -0.06 -0.04 0.93 0.88 1wfoA15 LEU 117 HD23 0.03 -0.00 -0.24 -0.04 0.89 0.64 1wfoA15 VAL 118 H 0.02 0.52 0.36 -0.55 8.24 8.58 1wfoA15 VAL 118 HA -0.48 0.10 0.76 -0.75 4.13 3.76 1wfoA15 VAL 118 HB -3.12 0.06 -0.20 -0.04 2.12 -1.17 1wfoA15 VAL 118 HG13 -0.15 0.00 -0.01 -0.04 0.97 0.77 1wfoA15 VAL 118 HG23 -0.56 0.05 -0.07 -0.04 0.95 0.33 1wfoA15 VAL 119 H -0.14 0.18 0.19 -0.55 8.24 7.91 1wfoA15 VAL 119 HA 0.04 0.22 0.99 -0.75 4.13 4.62 1wfoA15 VAL 119 HB -0.04 0.03 0.13 -0.04 2.12 2.19 1wfoA15 VAL 119 HG13 0.00 -0.02 -0.15 -0.04 0.97 0.77 1wfoA15 VAL 119 HG23 -0.01 -0.02 -0.07 -0.04 0.95 0.80 1wfoA15 THR 120 H 0.08 0.42 0.33 -0.55 8.28 8.56 1wfoA15 THR 120 HA 0.01 0.36 0.96 -0.75 4.39 4.97 1wfoA15 THR 120 HB 0.05 0.02 0.12 -0.04 4.32 4.47 1wfoA15 THR 120 HG23 0.06 0.00 -0.17 -0.04 1.22 1.06 1wfoA15 THR 121 H -0.00 0.57 0.03 -0.55 8.28 8.33 1wfoA15 THR 121 HA 0.01 -0.06 0.39 -0.75 4.39 3.97 1wfoA15 THR 121 HB 0.01 0.15 0.09 -0.04 4.32 4.53 1wfoA15 THR 121 HG23 -0.00 0.10 -0.25 -0.04 1.22 1.02 1wfoA15 GLU 122 H 0.00 0.05 0.17 -0.55 8.60 8.28 1wfoA15 GLU 122 HA -0.00 0.25 0.79 -0.75 4.29 4.57 1wfoA15 GLU 122 HB2 0.00 -0.03 0.10 -0.04 2.09 2.12 1wfoA15 GLU 122 HB3 0.00 0.04 0.08 -0.04 1.99 2.07 1wfoA15 GLU 122 HG2 -0.00 0.04 0.02 -0.04 2.34 2.36 1wfoA15 GLU 122 HG3 0.00 -0.12 -0.04 -0.04 2.34 2.15 1wfoA15 LYS 123 H 0.00 -0.08 0.04 -0.55 8.42 7.82 1wfoA15 LYS 123 HA 0.00 0.09 0.55 -0.75 4.32 4.21 1wfoA15 LYS 123 HB2 0.00 -0.03 0.02 -0.04 1.87 1.82 1wfoA15 LYS 123 HB3 0.00 0.09 -0.01 -0.04 1.79 1.83 1wfoA15 LYS 123 HG2 0.00 0.04 0.02 -0.04 1.46 1.49 1wfoA15 LYS 123 HG3 0.00 -0.03 -0.04 -0.04 1.46 1.35 1wfoA15 LYS 123 HD2 0.00 -0.02 0.05 -0.04 1.69 1.67 1wfoA15 LYS 123 HD3 0.00 0.04 0.01 -0.04 1.68 1.70 1wfoA15 LYS 123 HE2 0.00 0.05 0.00 -0.04 2.99 3.00 1wfoA15 LYS 123 HE3 0.00 -0.12 0.04 -0.04 2.99 2.87 1wfoA15 ARG 124 H 0.00 0.08 0.15 -0.55 8.46 8.14 1wfoA15 ARG 124 HA 0.00 0.16 0.47 -0.75 4.34 4.21 1wfoA15 ARG 124 HB2 0.00 -0.06 0.17 -0.04 1.90 1.98 1wfoA15 ARG 124 HB3 0.00 0.03 -0.02 -0.04 1.80 1.77 1wfoA15 ARG 124 HG2 0.00 0.10 0.01 -0.04 1.67 1.74 1wfoA15 ARG 124 HG3 0.00 -0.04 0.09 -0.04 1.67 1.68 1wfoA15 ARG 124 HD2 0.01 0.01 0.00 -0.04 3.22 3.20 1wfoA15 ARG 124 HD3 0.01 0.06 0.03 -0.04 3.22 3.27 1wfoA15 SER 125 H -0.00 0.28 0.11 -0.55 8.46 8.30 1wfoA15 SER 125 HA -0.00 0.13 0.89 -0.75 4.49 4.76 1wfoA15 SER 125 HB2 -0.01 0.05 -0.18 -0.04 3.95 3.77 1wfoA15 SER 125 HB3 -0.01 -0.01 0.09 -0.04 3.93 3.95 1wfoA15 GLY 126 H 0.00 0.16 -0.09 -0.55 8.43 7.96 1wfoA15 GLY 126 HA2 0.01 0.11 0.54 -0.51 4.01 4.15 1wfoA15 GLY 126 HA3 0.01 0.05 0.35 -0.51 4.01 3.91 1wfoA15 PRO 127 HA 0.01 0.08 0.54 -0.51 4.44 4.56 1wfoA15 PRO 127 HB2 0.01 0.13 0.04 -0.04 2.28 2.42 1wfoA15 PRO 127 HB3 0.01 -0.00 0.10 -0.04 2.02 2.09 1wfoA15 PRO 127 HG2 0.01 0.05 -0.02 -0.04 2.03 2.03 1wfoA15 PRO 127 HG3 0.01 0.02 0.02 -0.04 2.03 2.03 1wfoA15 PRO 127 HD2 0.01 0.14 0.14 -0.04 3.68 3.92 1wfoA15 PRO 127 HD3 0.00 0.08 0.04 -0.04 3.65 3.74 1wfoA15 SER 128 H 0.01 0.10 0.18 -0.55 8.46 8.20 1wfoA15 SER 128 HA 0.01 0.20 0.86 -0.75 4.49 4.81 1wfoA15 SER 128 HB2 0.01 -0.05 0.13 -0.04 3.95 4.00 1wfoA15 SER 128 HB3 0.01 0.08 0.02 -0.04 3.93 4.00 1wfoA15 SER 129 H 0.01 0.18 0.19 -0.55 8.46 8.29 1wfoA15 SER 129 HA 0.01 0.25 0.95 -0.75 4.49 4.95 1wfoA15 SER 129 HB2 0.02 0.03 0.03 -0.04 3.95 3.99 1wfoA15 SER 129 HB3 0.01 -0.00 0.01 -0.04 3.93 3.91 1wfoA15 GLY 130 H 0.01 0.15 0.05 -0.55 8.43 8.10 1wfoA15 GLY 130 HA2 0.00 0.05 0.20 -0.51 4.01 3.76 1wfoA15 GLY 130 HA3 0.00 0.11 0.24 -0.51 4.01 3.86