============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 23 1.000 4.614 -7.112 8.022 -99.200 -91.000 PHE 31 1.000 5.258 2.410 3.402 -99.200 -91.000 TYR 39 0.840 -0.531 7.751 -5.285 -99.200 -91.000 PHE 57 1.000 9.988 -2.498 -7.568 -99.200 -91.000 TYR 58 0.840 6.795 -5.303 1.961 -99.200 -91.000 TYR 59 0.840 4.570 -5.505 -6.241 -99.200 -91.000 PHE 72 1.000 -2.611 1.722 -1.494 -99.200 -91.000 TYR 98 0.840 1.059 -2.326 -9.635 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wgoA15 GLY -1 HA2 -0.14 -0.01 0.06 -0.51 4.01 3.41 2wgoA15 GLY -1 HA3 -0.08 0.02 -0.14 -0.51 4.01 3.30 2wgoA15 SER 0 H -0.11 -0.03 0.06 -0.55 8.46 7.84 2wgoA15 SER 0 HA -0.85 0.29 0.82 -0.75 4.49 4.00 2wgoA15 SER 0 HB2 0.18 -0.31 0.04 -0.04 3.95 3.81 2wgoA15 SER 0 HB3 0.38 0.20 -0.09 -0.04 3.93 4.39 2wgoA15 LEU 1 H -0.06 0.07 0.12 -0.55 8.37 7.95 2wgoA15 LEU 1 HA -0.04 0.10 0.39 -0.75 4.35 4.05 2wgoA15 LEU 1 HB2 -0.11 0.21 -0.02 -0.04 1.64 1.67 2wgoA15 LEU 1 HB3 -0.06 0.01 0.04 -0.04 1.64 1.58 2wgoA15 LEU 1 HG -0.24 -0.11 -0.71 -0.04 1.64 0.53 2wgoA15 LEU 1 HD13 -0.16 0.03 -0.13 -0.04 0.93 0.62 2wgoA15 LEU 1 HD23 -0.08 0.00 -0.04 -0.04 0.89 0.73 2wgoA15 ILE 2 H 0.09 0.15 -0.96 -0.55 8.25 6.98 2wgoA15 ILE 2 HA 0.07 0.16 0.30 -0.75 4.18 3.95 2wgoA15 ILE 2 HB 0.14 0.17 0.09 -0.04 1.89 2.25 2wgoA15 ILE 2 HG12 0.05 -0.03 0.04 -0.04 1.49 1.52 2wgoA15 ILE 2 HG13 0.22 -0.04 0.14 -0.04 1.21 1.49 2wgoA15 ILE 2 HG23 0.21 -0.05 -0.06 -0.04 0.93 0.99 2wgoA15 ILE 2 HD13 0.09 0.02 -0.01 -0.04 0.88 0.95 2wgoA15 LEU 3 H 0.04 0.49 -1.00 -0.55 8.37 7.36 2wgoA15 LEU 3 HA 0.05 0.05 0.41 -0.75 4.35 4.10 2wgoA15 LEU 3 HB2 0.08 0.03 -0.81 -0.04 1.64 0.90 2wgoA15 LEU 3 HB3 0.05 0.35 -0.29 -0.04 1.64 1.70 2wgoA15 LEU 3 HG 0.02 -0.46 0.18 -0.04 1.64 1.34 2wgoA15 LEU 3 HD13 0.04 -0.07 0.14 -0.04 0.93 1.00 2wgoA15 LEU 3 HD23 0.01 0.06 -0.19 -0.04 0.89 0.74 2wgoA15 ASP 4 H 0.02 -0.13 0.13 -0.55 8.40 7.87 2wgoA15 ASP 4 HA 0.01 0.19 0.48 -0.75 4.63 4.56 2wgoA15 ASP 4 HB2 0.01 0.08 -0.14 -0.04 2.71 2.62 2wgoA15 ASP 4 HB3 0.01 -0.03 0.08 -0.04 2.70 2.72 2wgoA15 GLY 5 H 0.02 0.71 0.24 -0.55 8.43 8.85 2wgoA15 GLY 5 HA2 0.01 0.22 0.67 -0.51 4.01 4.40 2wgoA15 GLY 5 HA3 0.01 -0.11 0.50 -0.51 4.01 3.90 2wgoA15 ASP 6 H 0.01 -0.27 -0.20 -0.55 8.40 7.39 2wgoA15 ASP 6 HA 0.00 0.27 0.65 -0.75 4.63 4.80 2wgoA15 ASP 6 HB2 0.01 0.10 -0.07 -0.04 2.71 2.71 2wgoA15 ASP 6 HB3 0.01 0.10 -0.09 -0.04 2.70 2.68 2wgoA15 LEU 7 H 0.01 -0.17 0.03 -0.55 8.37 7.69 2wgoA15 LEU 7 HA -0.01 -0.05 0.36 -0.75 4.35 3.89 2wgoA15 LEU 7 HB2 -0.02 0.37 -0.20 -0.04 1.64 1.75 2wgoA15 LEU 7 HB3 -0.03 -0.02 0.11 -0.04 1.64 1.66 2wgoA15 LEU 7 HG -0.05 0.06 -0.07 -0.04 1.64 1.54 2wgoA15 LEU 7 HD13 -0.08 -0.01 0.04 -0.04 0.93 0.84 2wgoA15 LEU 7 HD23 -0.02 0.02 -0.24 -0.04 0.89 0.61 2wgoA15 LEU 8 H 0.01 0.09 0.06 -0.55 8.37 7.99 2wgoA15 LEU 8 HA 0.00 0.20 0.54 -0.75 4.35 4.34 2wgoA15 LEU 8 HB2 0.03 -0.05 -0.16 -0.04 1.64 1.42 2wgoA15 LEU 8 HB3 0.02 0.15 -0.10 -0.04 1.64 1.67 2wgoA15 LEU 8 HG 0.03 -0.15 -0.02 -0.04 1.64 1.46 2wgoA15 LEU 8 HD13 0.06 0.03 -0.04 -0.04 0.93 0.94 2wgoA15 LEU 8 HD23 0.02 0.04 -0.05 -0.04 0.89 0.86 2wgoA15 LYS 9 H -0.02 -0.07 -0.38 -0.55 8.42 7.39 2wgoA15 LYS 9 HA -0.06 -0.12 0.36 -0.75 4.32 3.76 2wgoA15 LYS 9 HB2 -0.02 0.25 0.34 -0.04 1.87 2.40 2wgoA15 LYS 9 HB3 -0.03 -0.04 0.06 -0.04 1.79 1.73 2wgoA15 LYS 9 HG2 -0.02 0.15 -0.38 -0.04 1.46 1.16 2wgoA15 LYS 9 HG3 -0.02 0.03 -0.06 -0.04 1.46 1.37 2wgoA15 LYS 9 HD2 -0.05 -0.03 0.01 -0.04 1.69 1.58 2wgoA15 LYS 9 HD3 -0.06 -0.14 0.02 -0.04 1.68 1.46 2wgoA15 LYS 9 HE2 -0.05 -0.03 -0.02 -0.04 2.99 2.85 2wgoA15 LYS 9 HE3 -0.03 0.12 -0.02 -0.04 2.99 3.01 2wgoA15 ASP 10 H -0.02 0.57 0.15 -0.55 8.40 8.55 2wgoA15 ASP 10 HA -0.06 0.09 0.75 -0.75 4.63 4.66 2wgoA15 ASP 10 HB2 -0.02 0.09 0.06 -0.04 2.71 2.80 2wgoA15 ASP 10 HB3 -0.03 -0.10 -0.05 -0.04 2.70 2.47 2wgoA15 LYS 11 H -0.02 0.06 0.05 -0.55 8.42 7.96 2wgoA15 LYS 11 HA 0.02 0.26 0.75 -0.75 4.32 4.60 2wgoA15 LYS 11 HB2 0.09 0.06 0.01 -0.04 1.87 1.99 2wgoA15 LYS 11 HB3 0.09 -0.00 -0.02 -0.04 1.79 1.82 2wgoA15 LYS 11 HG2 0.16 0.00 0.05 -0.04 1.46 1.63 2wgoA15 LYS 11 HG3 0.09 -0.10 0.03 -0.04 1.46 1.44 2wgoA15 LYS 11 HD2 0.26 0.06 -0.02 -0.04 1.69 1.95 2wgoA15 LYS 11 HD3 0.50 -0.02 -0.02 -0.04 1.68 2.09 2wgoA15 LYS 11 HE2 0.31 0.00 -0.06 -0.04 2.99 3.20 2wgoA15 LYS 11 HE3 0.09 -0.03 -0.16 -0.04 2.99 2.85 2wgoA15 LEU 12 H -0.01 -0.18 0.11 -0.55 8.37 7.75 2wgoA15 LEU 12 HA -0.02 0.33 0.94 -0.75 4.35 4.84 2wgoA15 LEU 12 HB2 -0.09 0.05 -0.01 -0.04 1.64 1.55 2wgoA15 LEU 12 HB3 -0.07 0.07 -0.06 -0.04 1.64 1.54 2wgoA15 LEU 12 HG 0.02 -0.12 0.09 -0.04 1.64 1.58 2wgoA15 LEU 12 HD13 -0.04 -0.01 -0.00 -0.04 0.93 0.84 2wgoA15 LEU 12 HD23 -0.19 0.02 -0.04 -0.04 0.89 0.63 2wgoA15 LYS 13 H -0.04 -0.17 0.11 -0.55 8.42 7.77 2wgoA15 LYS 13 HA -0.04 0.04 0.33 -0.75 4.32 3.90 2wgoA15 LYS 13 HB2 -0.02 -0.07 -0.20 -0.04 1.87 1.53 2wgoA15 LYS 13 HB3 -0.02 0.20 -0.09 -0.04 1.79 1.84 2wgoA15 LYS 13 HG2 -0.02 0.04 0.13 -0.04 1.46 1.56 2wgoA15 LYS 13 HG3 -0.02 -0.03 0.03 -0.04 1.46 1.39 2wgoA15 LYS 13 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.62 2wgoA15 LYS 13 HD3 -0.02 -0.01 -0.03 -0.04 1.68 1.58 2wgoA15 LYS 13 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2wgoA15 LYS 13 HE3 -0.02 0.05 -0.05 -0.04 2.99 2.94 2wgoA15 LEU 14 H -0.04 -0.10 -0.12 -0.55 8.37 7.57 2wgoA15 LEU 14 HA -0.03 0.22 0.80 -0.75 4.35 4.59 2wgoA15 LEU 14 HB2 -0.05 -0.07 -0.05 -0.04 1.64 1.42 2wgoA15 LEU 14 HB3 -0.04 0.04 0.05 -0.04 1.64 1.64 2wgoA15 LEU 14 HG -0.06 -0.00 -0.34 -0.04 1.64 1.20 2wgoA15 LEU 14 HD13 -0.10 -0.03 -0.04 -0.04 0.93 0.73 2wgoA15 LEU 14 HD23 -0.03 0.03 -0.04 -0.04 0.89 0.80 2wgoA15 PRO 15 HA -0.01 0.08 0.49 -0.51 4.44 4.50 2wgoA15 PRO 15 HB2 -0.00 0.12 0.09 -0.04 2.28 2.45 2wgoA15 PRO 15 HB3 -0.00 -0.00 0.19 -0.04 2.02 2.16 2wgoA15 PRO 15 HG2 -0.01 0.04 0.08 -0.04 2.03 2.10 2wgoA15 PRO 15 HG3 -0.01 0.05 0.09 -0.04 2.03 2.12 2wgoA15 PRO 15 HD2 -0.02 0.09 0.14 -0.04 3.68 3.85 2wgoA15 PRO 15 HD3 -0.02 0.18 0.17 -0.04 3.65 3.94 2wgoA15 VAL 16 H 0.01 0.07 0.12 -0.55 8.24 7.89 2wgoA15 VAL 16 HA 0.03 0.20 0.64 -0.75 4.13 4.24 2wgoA15 VAL 16 HB 0.02 -0.01 0.16 -0.04 2.12 2.25 2wgoA15 VAL 16 HG13 0.01 -0.02 0.07 -0.04 0.97 1.00 2wgoA15 VAL 16 HG23 0.04 0.05 0.05 -0.04 0.95 1.05 2wgoA15 ILE 17 H 0.07 0.87 0.41 -0.55 8.25 9.04 2wgoA15 ILE 17 HA -0.00 0.09 0.48 -0.75 4.18 4.00 2wgoA15 ILE 17 HB 0.20 -0.08 -0.07 -0.04 1.89 1.89 2wgoA15 ILE 17 HG12 0.01 0.08 -0.07 -0.04 1.49 1.48 2wgoA15 ILE 17 HG13 0.09 0.40 -0.03 -0.04 1.21 1.63 2wgoA15 ILE 17 HG23 -0.15 -0.02 0.01 -0.04 0.93 0.72 2wgoA15 ILE 17 HD13 0.22 -0.06 -0.17 -0.04 0.88 0.83 2wgoA15 ASP 18 H 0.02 0.13 0.15 -0.55 8.40 8.15 2wgoA15 ASP 18 HA 0.05 0.14 0.37 -0.75 4.63 4.43 2wgoA15 ASP 18 HB2 0.12 -0.07 0.16 -0.04 2.71 2.88 2wgoA15 ASP 18 HB3 0.07 -0.07 0.12 -0.04 2.70 2.77 2wgoA15 ASN 19 H 0.05 0.23 0.21 -0.55 8.53 8.48 2wgoA15 ASN 19 HA 0.05 0.10 0.46 -0.75 4.76 4.61 2wgoA15 ASN 19 HB2 0.02 0.00 0.13 -0.04 2.88 2.98 2wgoA15 ASN 19 HB3 0.03 0.19 0.13 -0.04 2.79 3.09 2wgoA15 ASN 19 HD21 0.01 0.04 0.02 -0.04 7.03 7.06 2wgoA15 ASN 19 HD22 0.01 0.02 0.01 -0.04 7.74 7.74 2wgoA15 LEU 20 H 0.06 0.09 -0.13 -0.55 8.37 7.84 2wgoA15 LEU 20 HA 0.02 0.15 0.48 -0.75 4.35 4.24 2wgoA15 LEU 20 HB2 0.03 0.08 0.08 -0.04 1.64 1.79 2wgoA15 LEU 20 HB3 0.06 -0.07 0.07 -0.04 1.64 1.67 2wgoA15 LEU 20 HG 0.06 0.01 -0.36 -0.04 1.64 1.31 2wgoA15 LEU 20 HD13 0.01 0.01 -0.01 -0.04 0.93 0.90 2wgoA15 LEU 20 HD23 0.04 0.02 -0.03 -0.04 0.89 0.87 2wgoA15 PHE 21 H 0.19 0.04 -0.30 -0.55 8.34 7.72 2wgoA15 PHE 21 HA 0.00 0.10 0.40 -0.75 4.62 4.37 2wgoA15 PHE 21 HB2 0.02 -0.02 0.09 -0.04 3.15 3.19 2wgoA15 PHE 21 HB3 0.02 0.15 0.05 -0.04 3.06 3.24 2wgoA15 PHE 21 HD2 0.03 0.01 -0.10 -0.04 7.28 7.18 2wgoA15 PHE 21 HE2 0.08 0.02 -0.05 -0.04 7.38 7.38 2wgoA15 PHE 21 HZ 0.07 0.02 -0.04 -0.04 7.32 7.33 2wgoA15 GLY 22 H 0.14 0.49 -0.27 -0.55 8.43 8.24 2wgoA15 GLY 22 HA2 0.00 0.07 0.28 -0.51 4.01 3.85 2wgoA15 GLY 22 HA3 -0.11 0.01 0.46 -0.51 4.01 3.86 2wgoA15 LYS 23 H -0.03 0.76 -0.06 -0.55 8.42 8.54 2wgoA15 LYS 23 HA -0.08 -0.00 0.30 -0.75 4.32 3.78 2wgoA15 LYS 23 HB2 -0.02 0.03 0.22 -0.04 1.87 2.06 2wgoA15 LYS 23 HB3 -0.04 -0.01 0.01 -0.04 1.79 1.72 2wgoA15 LYS 23 HG2 -0.02 0.14 0.10 -0.04 1.46 1.64 2wgoA15 LYS 23 HG3 -0.01 -0.06 -0.02 -0.04 1.46 1.32 2wgoA15 LYS 23 HD2 -0.06 -0.08 0.01 -0.04 1.69 1.52 2wgoA15 LYS 23 HD3 -0.03 0.04 0.05 -0.04 1.68 1.70 2wgoA15 LYS 23 HE2 -0.02 -0.04 0.00 -0.04 2.99 2.89 2wgoA15 LYS 23 HE3 -0.04 -0.06 -0.01 -0.04 2.99 2.85 2wgoA15 GLU 24 H -0.10 0.47 -0.47 -0.55 8.60 7.95 2wgoA15 GLU 24 HA -0.08 0.03 0.46 -0.75 4.29 3.95 2wgoA15 GLU 24 HB2 -0.27 0.25 0.21 -0.04 2.09 2.25 2wgoA15 GLU 24 HB3 -0.21 -0.03 -0.02 -0.04 1.99 1.69 2wgoA15 GLU 24 HG2 -0.04 0.07 0.01 -0.04 2.34 2.33 2wgoA15 GLU 24 HG3 -0.04 -0.07 -0.01 -0.04 2.34 2.18 2wgoA15 LEU 25 H -0.30 0.47 -0.01 -0.55 8.37 7.98 2wgoA15 LEU 25 HA 0.00 0.04 0.50 -0.75 4.35 4.13 2wgoA15 LEU 25 HB2 -0.28 0.17 0.30 -0.04 1.64 1.80 2wgoA15 LEU 25 HB3 -0.30 -0.06 0.01 -0.04 1.64 1.25 2wgoA15 LEU 25 HG -0.28 -0.01 0.07 -0.04 1.64 1.38 2wgoA15 LEU 25 HD13 -0.83 0.05 0.04 -0.04 0.93 0.15 2wgoA15 LEU 25 HD23 -0.72 -0.03 0.01 -0.04 0.89 0.10 2wgoA15 LEU 26 H -0.13 0.82 -0.02 -0.55 8.37 8.50 2wgoA15 LEU 26 HA -0.05 -0.04 0.15 -0.75 4.35 3.65 2wgoA15 LEU 26 HB2 -0.14 0.09 -0.02 -0.04 1.64 1.53 2wgoA15 LEU 26 HB3 -0.21 -0.03 -0.06 -0.04 1.64 1.31 2wgoA15 LEU 26 HG -0.42 -0.05 -0.05 -0.04 1.64 1.08 2wgoA15 LEU 26 HD13 -0.19 -0.05 -0.08 -0.04 0.93 0.57 2wgoA15 LEU 26 HD23 -0.38 -0.01 -0.13 -0.04 0.89 0.33 2wgoA15 ASP 27 H -0.04 0.42 -0.60 -0.55 8.40 7.63 2wgoA15 ASP 27 HA -0.02 0.02 0.60 -0.75 4.63 4.48 2wgoA15 ASP 27 HB2 -0.04 0.08 0.14 -0.04 2.71 2.86 2wgoA15 ASP 27 HB3 -0.04 0.18 0.20 -0.04 2.70 3.00 2wgoA15 LYS 28 H 0.00 0.55 0.01 -0.55 8.42 8.42 2wgoA15 LYS 28 HA -0.08 0.03 0.48 -0.75 4.32 4.00 2wgoA15 LYS 28 HB2 -0.12 0.08 0.15 -0.04 1.87 1.94 2wgoA15 LYS 28 HB3 -0.19 -0.05 0.05 -0.04 1.79 1.57 2wgoA15 LYS 28 HG2 -0.07 -0.06 0.03 -0.04 1.46 1.31 2wgoA15 LYS 28 HG3 -0.06 0.37 0.17 -0.04 1.46 1.91 2wgoA15 LYS 28 HD2 -0.08 -0.02 -0.03 -0.04 1.69 1.52 2wgoA15 LYS 28 HD3 -0.09 -0.04 -0.03 -0.04 1.68 1.48 2wgoA15 LYS 28 HE2 -0.06 -0.02 -0.02 -0.04 2.99 2.85 2wgoA15 LYS 28 HE3 -0.09 -0.01 -0.11 -0.04 2.99 2.75 2wgoA15 PHE 29 H 0.20 0.57 -0.15 -0.55 8.34 8.40 2wgoA15 PHE 29 HA -0.01 0.28 0.68 -0.75 4.62 4.80 2wgoA15 PHE 29 HB2 -0.06 0.01 -0.08 -0.04 3.15 2.99 2wgoA15 PHE 29 HB3 0.03 -0.14 0.06 -0.04 3.06 2.96 2wgoA15 PHE 29 HD2 -0.04 0.19 -0.03 -0.04 7.28 7.35 2wgoA15 PHE 29 HE2 -0.07 -0.05 -0.06 -0.04 7.38 7.15 2wgoA15 PHE 29 HZ -0.05 -0.15 0.05 -0.04 7.32 7.12 2wgoA15 GLN 30 H 0.05 0.33 -0.71 -0.55 8.47 7.59 2wgoA15 GLN 30 HA 0.06 -0.03 0.33 -0.75 4.36 3.98 2wgoA15 GLN 30 HB2 0.01 0.15 0.22 -0.04 2.15 2.48 2wgoA15 GLN 30 HB3 0.01 0.08 0.15 -0.04 2.02 2.21 2wgoA15 GLN 30 HG2 0.02 -0.03 -0.19 -0.04 2.40 2.16 2wgoA15 GLN 30 HG3 0.02 -0.15 -0.15 -0.04 2.39 2.08 2wgoA15 GLN 30 HE21 0.01 -0.06 0.00 -0.04 6.97 6.88 2wgoA15 GLN 30 HE22 0.00 -0.03 0.04 -0.04 7.69 7.66 2wgoA15 ASP 31 H 0.00 0.29 -0.19 -0.55 8.40 7.95 2wgoA15 ASP 31 HA 0.01 0.06 0.40 -0.75 4.63 4.35 2wgoA15 ASP 31 HB2 -0.02 0.00 0.09 -0.04 2.71 2.74 2wgoA15 ASP 31 HB3 -0.03 0.13 0.06 -0.04 2.70 2.81 2wgoA15 ASP 32 H 0.03 0.16 -0.50 -0.55 8.40 7.55 2wgoA15 ASP 32 HA 0.02 0.10 0.45 -0.75 4.63 4.45 2wgoA15 ASP 32 HB2 -0.00 0.23 0.16 -0.04 2.71 3.06 2wgoA15 ASP 32 HB3 0.22 -0.01 0.15 -0.04 2.70 3.03 2wgoA15 ILE 33 H 0.17 0.95 0.10 -0.55 8.25 8.93 2wgoA15 ILE 33 HA 0.30 0.00 0.41 -0.75 4.18 4.15 2wgoA15 ILE 33 HB 0.21 0.19 0.11 -0.04 1.89 2.36 2wgoA15 ILE 33 HG12 0.48 -0.09 -0.03 -0.04 1.49 1.81 2wgoA15 ILE 33 HG13 0.31 0.14 0.06 -0.04 1.21 1.68 2wgoA15 ILE 33 HG23 0.51 -0.07 -0.03 -0.04 0.93 1.30 2wgoA15 ILE 33 HD13 0.08 -0.02 -0.16 -0.04 0.88 0.73 2wgoA15 LYS 34 H 0.09 0.50 -0.36 -0.55 8.42 8.10 2wgoA15 LYS 34 HA 0.10 -0.39 0.67 -0.75 4.32 3.94 2wgoA15 LYS 34 HB2 0.06 0.37 0.10 -0.04 1.87 2.36 2wgoA15 LYS 34 HB3 0.04 0.02 0.06 -0.04 1.79 1.87 2wgoA15 LYS 34 HG2 0.03 0.03 -0.15 -0.04 1.46 1.32 2wgoA15 LYS 34 HG3 0.05 -0.15 -0.20 -0.04 1.46 1.11 2wgoA15 LYS 34 HD2 0.04 -0.03 -0.33 -0.04 1.69 1.32 2wgoA15 LYS 34 HD3 0.02 -0.01 -0.12 -0.04 1.68 1.53 2wgoA15 LYS 34 HE2 0.03 0.03 -0.12 -0.04 2.99 2.89 2wgoA15 LYS 34 HE3 0.02 -0.05 -0.09 -0.04 2.99 2.83 2wgoA15 ASP 35 H 0.02 0.45 -0.19 -0.55 8.40 8.14 2wgoA15 ASP 35 HA -0.01 0.03 0.53 -0.75 4.63 4.42 2wgoA15 ASP 35 HB2 -0.01 0.08 0.20 -0.04 2.71 2.94 2wgoA15 ASP 35 HB3 -0.02 0.07 0.25 -0.04 2.70 2.96 2wgoA15 LYS 36 H -0.08 0.48 -0.11 -0.55 8.42 8.15 2wgoA15 LYS 36 HA -0.24 0.07 0.43 -0.75 4.32 3.82 2wgoA15 LYS 36 HB2 -0.50 -0.04 0.18 -0.04 1.87 1.46 2wgoA15 LYS 36 HB3 -1.17 -0.04 -0.01 -0.04 1.79 0.53 2wgoA15 LYS 36 HG2 -0.24 -0.01 0.02 -0.04 1.46 1.20 2wgoA15 LYS 36 HG3 -0.14 -0.01 0.03 -0.04 1.46 1.29 2wgoA15 LYS 36 HD2 -0.01 0.16 -0.06 -0.04 1.69 1.73 2wgoA15 LYS 36 HD3 -0.07 -0.06 -0.07 -0.04 1.68 1.43 2wgoA15 LYS 36 HE2 -0.01 -0.00 0.04 -0.04 2.99 2.98 2wgoA15 LYS 36 HE3 0.06 -0.31 0.08 -0.04 2.99 2.79 2wgoA15 TYR 37 H -0.07 0.44 0.04 -0.55 8.29 8.15 2wgoA15 TYR 37 HA 0.00 0.17 0.70 -0.75 4.56 4.68 2wgoA15 TYR 37 HB2 0.04 -0.02 0.14 -0.04 3.06 3.17 2wgoA15 TYR 37 HB3 -0.01 -0.04 0.04 -0.04 2.98 2.93 2wgoA15 TYR 37 HD2 0.01 0.05 0.05 -0.04 7.15 7.22 2wgoA15 TYR 37 HE2 -0.02 -0.01 -0.07 -0.04 6.85 6.72 2wgoA15 GLY 38 H 0.13 0.25 0.38 -0.55 8.43 8.64 2wgoA15 GLY 38 HA2 0.06 0.18 0.90 -0.51 4.01 4.64 2wgoA15 GLY 38 HA3 0.06 0.20 0.41 -0.51 4.01 4.17 2wgoA15 VAL 39 H 0.17 0.15 -0.07 -0.55 8.24 7.94 2wgoA15 VAL 39 HA 0.09 0.16 0.71 -0.75 4.13 4.33 2wgoA15 VAL 39 HB 0.24 0.01 -0.04 -0.04 2.12 2.28 2wgoA15 VAL 39 HG13 0.17 -0.11 -0.02 -0.04 0.97 0.97 2wgoA15 VAL 39 HG23 0.18 0.03 -0.10 -0.04 0.95 1.02 2wgoA15 ASP 40 H 0.06 0.14 0.15 -0.55 8.40 8.20 2wgoA15 ASP 40 HA 0.03 0.31 0.70 -0.75 4.63 4.91 2wgoA15 ASP 40 HB2 0.03 0.11 0.01 -0.04 2.71 2.81 2wgoA15 ASP 40 HB3 0.02 -0.09 0.07 -0.04 2.70 2.66 2wgoA15 THR 41 H 0.04 0.03 -0.23 -0.55 8.28 7.57 2wgoA15 THR 41 HA -0.06 -0.04 0.24 -0.75 4.39 3.78 2wgoA15 THR 41 HB -0.12 -0.02 -0.05 -0.04 4.32 4.09 2wgoA15 THR 41 HG23 -0.09 0.07 -0.13 -0.04 1.22 1.03 2wgoA15 LYS 42 H -0.00 0.41 -0.81 -0.55 8.42 7.46 2wgoA15 LYS 42 HA -0.02 0.11 0.38 -0.75 4.32 4.04 2wgoA15 LYS 42 HB2 0.00 -0.10 0.01 -0.04 1.87 1.74 2wgoA15 LYS 42 HB3 -0.00 0.02 -0.03 -0.04 1.79 1.74 2wgoA15 LYS 42 HG2 -0.01 -0.00 0.06 -0.04 1.46 1.47 2wgoA15 LYS 42 HG3 -0.00 0.24 0.13 -0.04 1.46 1.78 2wgoA15 LYS 42 HD2 -0.00 0.01 0.03 -0.04 1.69 1.69 2wgoA15 LYS 42 HD3 0.00 -0.03 0.01 -0.04 1.68 1.62 2wgoA15 LYS 42 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.90 2wgoA15 LYS 42 HE3 -0.00 0.00 -0.00 -0.04 2.99 2.95 2wgoA15 ASP 43 H 0.00 -0.06 -0.36 -0.55 8.40 7.44 2wgoA15 ASP 43 HA 0.01 0.12 0.29 -0.75 4.63 4.29 2wgoA15 ASP 43 HB2 0.02 -0.06 0.00 -0.04 2.71 2.63 2wgoA15 ASP 43 HB3 0.02 -0.02 -0.12 -0.04 2.70 2.54 2wgoA15 LEU 44 H -0.02 -0.01 -0.49 -0.55 8.37 7.31 2wgoA15 LEU 44 HA 0.02 0.13 0.16 -0.75 4.35 3.90 2wgoA15 LEU 44 HB2 -0.11 0.15 0.03 -0.04 1.64 1.67 2wgoA15 LEU 44 HB3 -0.08 -0.07 -0.19 -0.04 1.64 1.26 2wgoA15 LEU 44 HG -0.04 -0.16 -0.04 -0.04 1.64 1.35 2wgoA15 LEU 44 HD13 -0.49 0.01 -0.06 -0.04 0.93 0.35 2wgoA15 LEU 44 HD23 0.16 -0.00 -0.15 -0.04 0.89 0.86 2wgoA15 LYS 45 H 0.01 0.40 0.27 -0.55 8.42 8.55 2wgoA15 LYS 45 HA -0.00 0.16 0.86 -0.75 4.32 4.58 2wgoA15 LYS 45 HB2 0.01 0.11 0.11 -0.04 1.87 2.06 2wgoA15 LYS 45 HB3 0.02 -0.06 0.26 -0.04 1.79 1.96 2wgoA15 LYS 45 HG2 0.02 -0.09 -0.27 -0.04 1.46 1.07 2wgoA15 LYS 45 HG3 0.01 0.04 -0.07 -0.04 1.46 1.40 2wgoA15 LYS 45 HD2 0.01 0.04 -0.00 -0.04 1.69 1.70 2wgoA15 LYS 45 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 2wgoA15 LYS 45 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 2wgoA15 LYS 45 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 2wgoA15 ILE 46 H -0.00 0.23 0.07 -0.55 8.25 8.00 2wgoA15 ILE 46 HA 0.02 0.07 0.43 -0.75 4.18 3.94 2wgoA15 ILE 46 HB 0.01 -0.04 0.15 -0.04 1.89 1.97 2wgoA15 ILE 46 HG12 -0.05 -0.01 -0.21 -0.04 1.49 1.18 2wgoA15 ILE 46 HG13 -0.04 0.14 -0.07 -0.04 1.21 1.19 2wgoA15 ILE 46 HG23 0.04 0.00 -0.25 -0.04 0.93 0.68 2wgoA15 ILE 46 HD13 -0.05 0.04 -0.13 -0.04 0.88 0.70 2wgoA15 LEU 47 H 0.04 0.71 0.44 -0.55 8.37 9.01 2wgoA15 LEU 47 HA 0.03 0.11 0.59 -0.75 4.35 4.32 2wgoA15 LEU 47 HB2 0.04 -0.00 -0.08 -0.04 1.64 1.55 2wgoA15 LEU 47 HB3 0.03 0.00 -0.03 -0.04 1.64 1.61 2wgoA15 LEU 47 HG 0.05 -0.06 -0.16 -0.04 1.64 1.42 2wgoA15 LEU 47 HD13 0.04 0.01 -0.26 -0.04 0.93 0.67 2wgoA15 LEU 47 HD23 0.02 -0.01 -0.18 -0.04 0.89 0.68 2wgoA15 LYS 48 H 0.06 0.38 0.09 -0.55 8.42 8.39 2wgoA15 LYS 48 HA 0.05 0.15 0.75 -0.75 4.32 4.51 2wgoA15 LYS 48 HB2 0.03 0.10 -0.24 -0.04 1.87 1.73 2wgoA15 LYS 48 HB3 0.05 -0.08 0.08 -0.04 1.79 1.80 2wgoA15 LYS 48 HG2 0.05 -0.02 -0.29 -0.04 1.46 1.16 2wgoA15 LYS 48 HG3 0.04 0.02 0.01 -0.04 1.46 1.48 2wgoA15 LYS 48 HD2 0.01 0.03 -0.04 -0.04 1.69 1.65 2wgoA15 LYS 48 HD3 0.01 -0.02 -0.06 -0.04 1.68 1.57 2wgoA15 LYS 48 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 2wgoA15 LYS 48 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 2wgoA15 THR 49 H 0.08 0.28 0.10 -0.55 8.28 8.20 2wgoA15 THR 49 HA 0.14 0.20 1.11 -0.75 4.39 5.08 2wgoA15 THR 49 HB 0.17 -0.02 0.05 -0.04 4.32 4.48 2wgoA15 THR 49 HG23 0.26 -0.00 -0.03 -0.04 1.22 1.40 2wgoA15 SER 50 H 0.21 0.65 0.38 -0.55 8.46 9.15 2wgoA15 SER 50 HA 0.09 0.11 0.40 -0.75 4.49 4.34 2wgoA15 SER 50 HB2 0.09 -0.00 -0.06 -0.04 3.95 3.94 2wgoA15 SER 50 HB3 0.03 0.04 0.15 -0.04 3.93 4.12 2wgoA15 GLU 51 H -0.04 0.30 0.25 -0.55 8.60 8.56 2wgoA15 GLU 51 HA -0.30 0.11 1.13 -0.75 4.29 4.47 2wgoA15 GLU 51 HB2 -0.65 0.18 0.21 -0.04 2.09 1.79 2wgoA15 GLU 51 HB3 -0.98 -0.05 -0.01 -0.04 1.99 0.91 2wgoA15 GLU 51 HG2 -0.13 -0.02 0.15 -0.04 2.34 2.30 2wgoA15 GLU 51 HG3 -0.14 0.13 -0.06 -0.04 2.34 2.23 2wgoA15 ASP 52 H -0.08 0.83 0.39 -0.55 8.40 9.00 2wgoA15 ASP 52 HA 0.02 0.17 0.82 -0.75 4.63 4.88 2wgoA15 ASP 52 HB2 0.26 -0.01 -0.18 -0.04 2.71 2.75 2wgoA15 ASP 52 HB3 0.41 0.04 -0.04 -0.04 2.70 3.06 2wgoA15 LYS 53 H 0.05 0.14 0.14 -0.55 8.42 8.20 2wgoA15 LYS 53 HA -0.07 0.10 0.53 -0.75 4.32 4.12 2wgoA15 LYS 53 HB2 0.00 0.00 0.21 -0.04 1.87 2.05 2wgoA15 LYS 53 HB3 -0.07 0.04 0.07 -0.04 1.79 1.79 2wgoA15 LYS 53 HG2 -0.01 -0.03 0.06 -0.04 1.46 1.44 2wgoA15 LYS 53 HG3 -0.01 0.04 0.05 -0.04 1.46 1.49 2wgoA15 LYS 53 HD2 -0.03 0.03 0.01 -0.04 1.69 1.66 2wgoA15 LYS 53 HD3 -0.04 -0.02 -0.05 -0.04 1.68 1.53 2wgoA15 LYS 53 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.92 2wgoA15 LYS 53 HE3 -0.02 -0.00 -0.07 -0.04 2.99 2.86 2wgoA15 ARG 54 H -0.14 0.27 0.33 -0.55 8.46 8.37 2wgoA15 ARG 54 HA -0.21 -0.05 0.40 -0.75 4.34 3.72 2wgoA15 ARG 54 HB2 -0.36 -0.06 -0.32 -0.04 1.90 1.11 2wgoA15 ARG 54 HB3 -1.21 0.16 0.11 -0.04 1.80 0.81 2wgoA15 ARG 54 HG2 -0.36 -0.01 0.10 -0.04 1.67 1.36 2wgoA15 ARG 54 HG3 -0.20 -0.05 0.06 -0.04 1.67 1.44 2wgoA15 ARG 54 HD2 -0.22 0.00 -0.04 -0.04 3.22 2.92 2wgoA15 ARG 54 HD3 -0.32 0.01 -0.02 -0.04 3.22 2.86 2wgoA15 PHE 55 H -0.17 0.18 -1.18 -0.55 8.34 6.62 2wgoA15 PHE 55 HA -0.10 0.10 1.01 -0.75 4.62 4.88 2wgoA15 PHE 55 HB2 -0.14 -0.06 -0.12 -0.04 3.15 2.79 2wgoA15 PHE 55 HB3 -0.51 0.05 -0.08 -0.04 3.06 2.47 2wgoA15 PHE 55 HD2 0.02 -0.04 -0.04 -0.04 7.28 7.17 2wgoA15 PHE 55 HE2 0.03 -0.02 -0.00 -0.04 7.38 7.35 2wgoA15 PHE 55 HZ 0.03 -0.02 -0.02 -0.04 7.32 7.28 2wgoA15 TYR 56 H 0.04 0.67 0.28 -0.55 8.29 8.73 2wgoA15 TYR 56 HA -0.03 0.10 1.07 -0.75 4.56 4.95 2wgoA15 TYR 56 HB2 -0.09 0.19 0.27 -0.04 3.06 3.38 2wgoA15 TYR 56 HB3 -0.11 -0.06 0.06 -0.04 2.98 2.83 2wgoA15 TYR 56 HD2 0.04 0.04 0.04 -0.04 7.15 7.22 2wgoA15 TYR 56 HE2 0.16 -0.01 -0.06 -0.04 6.85 6.89 2wgoA15 TYR 57 H 0.23 0.73 0.29 -0.55 8.29 8.99 2wgoA15 TYR 57 HA 0.08 0.25 0.89 -0.75 4.56 5.03 2wgoA15 TYR 57 HB2 0.01 -0.02 -0.03 -0.04 3.06 2.98 2wgoA15 TYR 57 HB3 -0.01 0.00 -0.10 -0.04 2.98 2.84 2wgoA15 TYR 57 HD2 -0.13 -0.02 -0.27 -0.04 7.15 6.68 2wgoA15 TYR 57 HE2 -0.34 -0.02 -0.14 -0.04 6.85 6.31 2wgoA15 VAL 58 H 0.19 0.63 0.14 -0.55 8.24 8.64 2wgoA15 VAL 58 HA 0.13 0.25 1.15 -0.75 4.13 4.91 2wgoA15 VAL 58 HB 0.05 -0.08 0.21 -0.04 2.12 2.27 2wgoA15 VAL 58 HG13 -0.02 0.00 -0.18 -0.04 0.97 0.74 2wgoA15 VAL 58 HG23 -0.02 0.01 -0.02 -0.04 0.95 0.87 2wgoA15 SER 59 H 0.12 0.80 0.19 -0.55 8.46 9.03 2wgoA15 SER 59 HA 0.16 0.19 0.93 -0.75 4.49 5.02 2wgoA15 SER 59 HB2 0.09 0.01 0.09 -0.04 3.95 4.10 2wgoA15 SER 59 HB3 0.07 -0.14 0.17 -0.04 3.93 3.99 2wgoA15 VAL 60 H 0.14 0.67 0.15 -0.55 8.24 8.66 2wgoA15 VAL 60 HA 0.05 0.16 0.93 -0.75 4.13 4.52 2wgoA15 VAL 60 HB 0.04 0.01 -0.36 -0.04 2.12 1.77 2wgoA15 VAL 60 HG13 -0.02 0.02 -0.51 -0.04 0.97 0.42 2wgoA15 VAL 60 HG23 0.28 -0.03 -0.31 -0.04 0.95 0.86 2wgoA15 ASP 61 H 0.04 0.90 0.26 -0.55 8.40 9.06 2wgoA15 ASP 61 HA 0.04 0.15 0.72 -0.75 4.63 4.78 2wgoA15 ASP 61 HB2 0.02 0.07 0.07 -0.04 2.71 2.84 2wgoA15 ASP 61 HB3 0.02 -0.03 0.24 -0.04 2.70 2.89 2wgoA15 ALA 62 H 0.04 0.76 0.24 -0.55 8.40 8.89 2wgoA15 ALA 62 HA 0.07 0.13 0.44 -0.75 4.34 4.22 2wgoA15 ALA 62 HB3 0.06 -0.01 0.03 -0.04 1.41 1.45 2wgoA15 GLY 63 H 0.02 0.20 -0.75 -0.55 8.43 7.36 2wgoA15 GLY 63 HA2 0.01 -0.00 0.56 -0.51 4.01 4.07 2wgoA15 GLY 63 HA3 0.02 0.11 0.28 -0.51 4.01 3.91 2wgoA15 ASP 64 H 0.01 -0.07 0.15 -0.55 8.40 7.94 2wgoA15 ASP 64 HA 0.01 0.26 0.77 -0.75 4.63 4.92 2wgoA15 ASP 64 HB2 0.01 0.06 0.13 -0.04 2.71 2.86 2wgoA15 ASP 64 HB3 0.01 0.05 -0.12 -0.04 2.70 2.59 2wgoA15 GLY 65 H 0.01 -0.28 0.14 -0.55 8.43 7.75 2wgoA15 GLY 65 HA2 0.00 0.09 0.23 -0.51 4.01 3.83 2wgoA15 GLY 65 HA3 0.01 0.18 0.53 -0.51 4.01 4.23 2wgoA15 GLU 66 H 0.01 -0.14 0.12 -0.55 8.60 8.04 2wgoA15 GLU 66 HA -0.00 0.12 0.51 -0.75 4.29 4.17 2wgoA15 GLU 66 HB2 -0.00 -0.04 0.05 -0.04 2.09 2.06 2wgoA15 GLU 66 HB3 -0.01 0.04 -0.07 -0.04 1.99 1.91 2wgoA15 GLU 66 HG2 -0.01 0.06 0.00 -0.04 2.34 2.35 2wgoA15 GLU 66 HG3 -0.00 -0.06 0.03 -0.04 2.34 2.27 2wgoA15 LYS 67 H 0.00 0.15 0.20 -0.55 8.42 8.23 2wgoA15 LYS 67 HA 0.03 0.18 0.83 -0.75 4.32 4.60 2wgoA15 LYS 67 HB2 0.02 0.03 0.14 -0.04 1.87 2.02 2wgoA15 LYS 67 HB3 0.03 0.04 -0.04 -0.04 1.79 1.79 2wgoA15 LYS 67 HG2 0.02 -0.05 -0.14 -0.04 1.46 1.25 2wgoA15 LYS 67 HG3 0.01 0.21 0.03 -0.04 1.46 1.67 2wgoA15 LYS 67 HD2 0.01 0.08 0.06 -0.04 1.69 1.80 2wgoA15 LYS 67 HD3 0.02 -0.03 -0.03 -0.04 1.68 1.60 2wgoA15 LYS 67 HE2 0.01 -0.05 -0.03 -0.04 2.99 2.88 2wgoA15 LYS 67 HE3 0.01 0.06 0.04 -0.04 2.99 3.06 2wgoA15 CYS 68 H 0.06 0.76 0.39 -0.55 8.50 9.16 2wgoA15 CYS 68 HA -0.01 -0.07 0.81 -0.75 4.58 4.55 2wgoA15 CYS 68 HB2 0.00 0.01 -0.03 -0.04 2.97 2.92 2wgoA15 CYS 68 HB3 0.12 0.02 -0.05 -0.04 2.97 3.02 2wgoA15 LYS 69 H -0.02 0.21 -0.11 -0.55 8.42 7.94 2wgoA15 LYS 69 HA 0.25 0.24 0.52 -0.75 4.32 4.57 2wgoA15 LYS 69 HB2 0.18 0.09 -0.20 -0.04 1.87 1.90 2wgoA15 LYS 69 HB3 0.43 0.12 0.03 -0.04 1.79 2.32 2wgoA15 LYS 69 HG2 0.36 -0.02 -0.45 -0.04 1.46 1.31 2wgoA15 LYS 69 HG3 0.22 -0.05 -0.44 -0.04 1.46 1.15 2wgoA15 LYS 69 HD2 -0.06 0.01 -0.13 -0.04 1.69 1.46 2wgoA15 LYS 69 HD3 0.02 -0.02 -0.16 -0.04 1.68 1.47 2wgoA15 LYS 69 HE2 0.04 -0.00 -0.11 -0.04 2.99 2.88 2wgoA15 LYS 69 HE3 0.08 0.03 -0.13 -0.04 2.99 2.93 2wgoA15 PHE 70 H 0.48 0.79 0.17 -0.55 8.34 9.23 2wgoA15 PHE 70 HA 0.03 0.05 0.72 -0.75 4.62 4.66 2wgoA15 PHE 70 HB2 -0.03 -0.01 0.20 -0.04 3.15 3.27 2wgoA15 PHE 70 HB3 -0.06 0.04 -0.03 -0.04 3.06 2.97 2wgoA15 PHE 70 HD2 0.01 0.06 -0.05 -0.04 7.28 7.25 2wgoA15 PHE 70 HE2 0.01 -0.01 -0.11 -0.04 7.38 7.23 2wgoA15 PHE 70 HZ -0.02 -0.02 -0.09 -0.04 7.32 7.15 2wgoA15 LYS 71 H 0.09 0.40 0.37 -0.55 8.42 8.73 2wgoA15 LYS 71 HA -0.16 0.34 0.86 -0.75 4.32 4.60 2wgoA15 LYS 71 HB2 0.36 -0.06 0.09 -0.04 1.87 2.21 2wgoA15 LYS 71 HB3 0.11 0.12 0.33 -0.04 1.79 2.31 2wgoA15 LYS 71 HG2 -0.17 -0.14 -0.09 -0.04 1.46 1.02 2wgoA15 LYS 71 HG3 -0.64 0.04 -0.01 -0.04 1.46 0.81 2wgoA15 LYS 71 HD2 0.08 -0.10 -0.00 -0.04 1.69 1.63 2wgoA15 LYS 71 HD3 -0.09 0.11 0.05 -0.04 1.68 1.71 2wgoA15 LYS 71 HE2 -1.54 -0.05 -0.02 -0.04 2.99 1.34 2wgoA15 LYS 71 HE3 -0.71 -0.02 -0.04 -0.04 2.99 2.18 2wgoA15 ILE 72 H -0.07 0.46 0.11 -0.55 8.25 8.20 2wgoA15 ILE 72 HA -0.03 0.04 0.69 -0.75 4.18 4.13 2wgoA15 ILE 72 HB -0.16 -0.04 0.15 -0.04 1.89 1.80 2wgoA15 ILE 72 HG12 -0.92 0.05 -0.08 -0.04 1.49 0.51 2wgoA15 ILE 72 HG13 -0.23 -0.03 -0.22 -0.04 1.21 0.70 2wgoA15 ILE 72 HG23 -0.28 0.00 -0.17 -0.04 0.93 0.44 2wgoA15 ILE 72 HD13 -0.92 0.00 -0.08 -0.04 0.88 -0.16 2wgoA15 ARG 73 H 0.12 -0.05 0.37 -0.55 8.46 8.35 2wgoA15 ARG 73 HA 0.26 0.12 0.80 -0.75 4.34 4.76 2wgoA15 ARG 73 HB2 0.20 -0.12 0.28 -0.04 1.90 2.23 2wgoA15 ARG 73 HB3 0.15 0.11 0.24 -0.04 1.80 2.26 2wgoA15 ARG 73 HG2 0.12 0.05 0.02 -0.04 1.67 1.81 2wgoA15 ARG 73 HG3 0.39 0.05 0.08 -0.04 1.67 2.14 2wgoA15 ARG 73 HD2 0.28 0.00 0.02 -0.04 3.22 3.48 2wgoA15 ARG 73 HD3 0.32 -0.03 0.06 -0.04 3.22 3.52 2wgoA15 LYS 74 H 0.10 0.31 0.32 -0.55 8.42 8.60 2wgoA15 LYS 74 HA 0.19 -0.08 0.17 -0.75 4.32 3.85 2wgoA15 LYS 74 HB2 0.04 -0.03 0.01 -0.04 1.87 1.85 2wgoA15 LYS 74 HB3 0.14 0.05 -0.15 -0.04 1.79 1.80 2wgoA15 LYS 74 HG2 0.49 -0.02 -0.06 -0.04 1.46 1.83 2wgoA15 LYS 74 HG3 0.14 0.05 -0.17 -0.04 1.46 1.44 2wgoA15 LYS 74 HD2 -0.04 -0.10 -0.15 -0.04 1.69 1.36 2wgoA15 LYS 74 HD3 0.07 -0.06 -0.07 -0.04 1.68 1.58 2wgoA15 LYS 74 HE2 -0.46 -0.11 -0.03 -0.04 2.99 2.35 2wgoA15 LYS 74 HE3 -0.25 0.19 -0.35 -0.04 2.99 2.54 2wgoA15 ASP 75 H 0.15 -0.02 -0.07 -0.55 8.40 7.92 2wgoA15 ASP 75 HA 0.08 0.15 0.28 -0.75 4.63 4.38 2wgoA15 ASP 75 HB2 0.06 -0.22 -0.08 -0.04 2.71 2.43 2wgoA15 ASP 75 HB3 0.04 -0.11 -0.23 -0.04 2.70 2.36 2wgoA15 VAL 76 H 0.06 0.31 -0.01 -0.55 8.24 8.04 2wgoA15 VAL 76 HA 0.02 -0.11 0.93 -0.75 4.13 4.21 2wgoA15 VAL 76 HB -0.00 0.17 0.05 -0.04 2.12 2.29 2wgoA15 VAL 76 HG13 0.04 0.01 0.07 -0.04 0.97 1.05 2wgoA15 VAL 76 HG23 -0.01 -0.02 -0.07 -0.04 0.95 0.81 2wgoA15 ASP 77 H 0.01 0.02 0.17 -0.55 8.40 8.06 2wgoA15 ASP 77 HA 0.01 0.05 0.38 -0.75 4.63 4.32 2wgoA15 ASP 77 HB2 0.02 0.24 0.30 -0.04 2.71 3.22 2wgoA15 ASP 77 HB3 0.01 0.00 0.04 -0.04 2.70 2.71 2wgoA15 VAL 78 H 0.02 0.74 -0.14 -0.55 8.24 8.32 2wgoA15 VAL 78 HA 0.01 0.21 0.80 -0.75 4.13 4.40 2wgoA15 VAL 78 HB 0.01 0.06 0.03 -0.04 2.12 2.18 2wgoA15 VAL 78 HG13 0.01 -0.00 -0.15 -0.04 0.97 0.79 2wgoA15 VAL 78 HG23 0.03 0.01 -0.19 -0.04 0.95 0.75 2wgoA15 PRO 79 HA 0.01 -0.11 0.56 -0.51 4.44 4.39 2wgoA15 PRO 79 HB2 -0.05 0.01 0.16 -0.04 2.28 2.36 2wgoA15 PRO 79 HB3 -0.03 0.01 0.09 -0.04 2.02 2.05 2wgoA15 PRO 79 HG2 -0.02 0.11 0.22 -0.04 2.03 2.30 2wgoA15 PRO 79 HG3 -0.02 0.07 0.11 -0.04 2.03 2.15 2wgoA15 PRO 79 HD2 0.00 0.15 0.13 -0.04 3.68 3.91 2wgoA15 PRO 79 HD3 -0.00 0.16 0.18 -0.04 3.65 3.95 2wgoA15 LYS 80 H 0.07 0.24 0.20 -0.55 8.42 8.38 2wgoA15 LYS 80 HA 0.07 0.11 0.24 -0.75 4.32 3.99 2wgoA15 LYS 80 HB2 0.04 -0.06 -0.51 -0.04 1.87 1.30 2wgoA15 LYS 80 HB3 0.06 0.11 -0.14 -0.04 1.79 1.79 2wgoA15 LYS 80 HG2 0.04 -0.09 0.14 -0.04 1.46 1.51 2wgoA15 LYS 80 HG3 0.01 0.27 0.28 -0.04 1.46 1.98 2wgoA15 LYS 80 HD2 0.01 0.02 -0.01 -0.04 1.69 1.67 2wgoA15 LYS 80 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.65 2wgoA15 LYS 80 HE2 0.00 0.03 -0.02 -0.04 2.99 2.96 2wgoA15 LYS 80 HE3 0.02 -0.06 -0.15 -0.04 2.99 2.76 2wgoA15 MET 81 H 0.17 0.19 0.07 -0.55 8.47 8.35 2wgoA15 MET 81 HA 0.19 0.01 0.86 -0.75 4.52 4.82 2wgoA15 MET 81 HB2 0.27 -0.01 0.00 -0.04 2.15 2.36 2wgoA15 MET 81 HB3 0.24 0.03 0.02 -0.04 2.03 2.28 2wgoA15 MET 81 HG2 0.16 0.01 -0.43 -0.04 2.63 2.33 2wgoA15 MET 81 HG3 0.10 0.03 -0.19 -0.04 2.56 2.45 2wgoA15 MET 81 HE3 0.35 0.00 -0.16 -0.04 2.10 2.25 2wgoA15 VAL 82 H 0.12 -0.08 0.37 -0.55 8.24 8.10 2wgoA15 VAL 82 HA 0.10 0.11 0.48 -0.75 4.13 4.07 2wgoA15 VAL 82 HB 0.16 -0.01 0.16 -0.04 2.12 2.38 2wgoA15 VAL 82 HG13 0.05 -0.00 0.18 -0.04 0.97 1.16 2wgoA15 VAL 82 HG23 0.07 0.00 -0.06 -0.04 0.95 0.92 2wgoA15 GLY 83 H 0.09 0.36 0.24 -0.55 8.43 8.57 2wgoA15 GLY 83 HA2 0.06 0.16 0.17 -0.51 4.01 3.88 2wgoA15 GLY 83 HA3 0.17 0.15 0.77 -0.51 4.01 4.60 2wgoA15 ARG 84 H -0.08 0.26 0.05 -0.55 8.46 8.14 2wgoA15 ARG 84 HA -0.33 0.07 0.95 -0.75 4.34 4.28 2wgoA15 ARG 84 HB2 -0.62 0.03 -0.04 -0.04 1.90 1.23 2wgoA15 ARG 84 HB3 -1.28 0.05 0.19 -0.04 1.80 0.72 2wgoA15 ARG 84 HG2 -0.85 -0.04 -0.23 -0.04 1.67 0.51 2wgoA15 ARG 84 HG3 -1.82 -0.04 -0.06 -0.04 1.67 -0.29 2wgoA15 ARG 84 HD2 -0.89 -0.04 -0.07 -0.04 3.22 2.18 2wgoA15 ARG 84 HD3 -0.70 0.03 -0.02 -0.04 3.22 2.49 2wgoA15 LYS 85 H -0.32 0.37 0.08 -0.55 8.42 8.00 2wgoA15 LYS 85 HA -0.41 0.21 1.00 -0.75 4.32 4.37 2wgoA15 LYS 85 HB2 -0.84 -0.30 -0.01 -0.04 1.87 0.68 2wgoA15 LYS 85 HB3 -2.41 0.04 0.09 -0.04 1.79 -0.53 2wgoA15 LYS 85 HG2 -0.50 -0.02 -0.02 -0.04 1.46 0.89 2wgoA15 LYS 85 HG3 -0.50 0.12 -0.10 -0.04 1.46 0.93 2wgoA15 LYS 85 HD2 -0.20 0.03 0.02 -0.04 1.69 1.49 2wgoA15 LYS 85 HD3 -0.28 0.01 0.15 -0.04 1.68 1.51 2wgoA15 LYS 85 HE2 -0.16 0.06 0.01 -0.04 2.99 2.85 2wgoA15 LYS 85 HE3 -0.28 -0.16 -0.25 -0.04 2.99 2.27 2wgoA15 CYS 86 H -0.27 0.21 0.13 -0.55 8.50 8.03 2wgoA15 CYS 86 HA -0.09 -0.08 0.83 -0.75 4.58 4.49 2wgoA15 CYS 86 HB2 -0.11 0.03 0.04 -0.04 2.97 2.89 2wgoA15 CYS 86 HB3 -0.06 0.02 -0.19 -0.04 2.97 2.70 2wgoA15 ARG 87 H -0.00 0.45 0.18 -0.55 8.46 8.54 2wgoA15 ARG 87 HA -0.03 0.23 0.90 -0.75 4.34 4.69 2wgoA15 ARG 87 HB2 0.04 -0.03 -0.37 -0.04 1.90 1.50 2wgoA15 ARG 87 HB3 0.06 -0.02 -0.29 -0.04 1.80 1.51 2wgoA15 ARG 87 HG2 0.18 -0.01 -0.11 -0.04 1.67 1.69 2wgoA15 ARG 87 HG3 0.06 0.06 -0.03 -0.04 1.67 1.72 2wgoA15 ARG 87 HD2 0.21 -0.06 -0.13 -0.04 3.22 3.21 2wgoA15 ARG 87 HD3 0.07 -0.01 -0.11 -0.04 3.22 3.13 2wgoA15 LYS 88 H -0.02 0.13 -0.10 -0.55 8.42 7.87 2wgoA15 LYS 88 HA 0.00 0.10 0.58 -0.75 4.32 4.24 2wgoA15 LYS 88 HB2 -0.01 -0.09 0.13 -0.04 1.87 1.85 2wgoA15 LYS 88 HB3 -0.01 0.05 0.01 -0.04 1.79 1.79 2wgoA15 LYS 88 HG2 -0.00 0.12 0.12 -0.04 1.46 1.66 2wgoA15 LYS 88 HG3 0.00 -0.17 0.30 -0.04 1.46 1.54 2wgoA15 LYS 88 HD2 -0.00 0.04 -0.23 -0.04 1.69 1.46 2wgoA15 LYS 88 HD3 -0.01 -0.08 -0.02 -0.04 1.68 1.53 2wgoA15 LYS 88 HE2 -0.00 0.06 -0.07 -0.04 2.99 2.93 2wgoA15 LYS 88 HE3 -0.01 -0.00 -0.06 -0.04 2.99 2.88 2wgoA15 ASP 89 H -0.01 -0.03 -0.39 -0.55 8.40 7.42 2wgoA15 ASP 89 HA -0.00 0.23 0.86 -0.75 4.63 4.96 2wgoA15 ASP 89 HB2 -0.01 -0.13 0.16 -0.04 2.71 2.69 2wgoA15 ASP 89 HB3 -0.01 0.03 0.04 -0.04 2.70 2.72 2wgoA15 ASP 90 H -0.01 0.09 0.14 -0.55 8.40 8.07 2wgoA15 ASP 90 HA 0.01 0.24 0.89 -0.75 4.63 5.02 2wgoA15 ASP 90 HB2 -0.00 -0.02 -0.09 -0.04 2.71 2.56 2wgoA15 ASP 90 HB3 -0.00 0.02 0.01 -0.04 2.70 2.69 2wgoA15 ASP 91 H 0.02 0.13 0.10 -0.55 8.40 8.11 2wgoA15 ASP 91 HA 0.04 0.21 0.77 -0.75 4.63 4.90 2wgoA15 ASP 91 HB2 0.44 -0.13 0.08 -0.04 2.71 3.07 2wgoA15 ASP 91 HB3 0.15 0.03 -0.08 -0.04 2.70 2.76 2wgoA15 ASP 92 H 0.23 0.09 0.00 -0.55 8.40 8.18 2wgoA15 ASP 92 HA 0.02 0.22 0.65 -0.75 4.63 4.76 2wgoA15 ASP 92 HB2 -0.06 0.02 -0.08 -0.04 2.71 2.55 2wgoA15 ASP 92 HB3 0.09 -0.02 -0.33 -0.04 2.70 2.40 2wgoA15 ASP 93 H 0.03 0.09 0.04 -0.55 8.40 8.01 2wgoA15 ASP 93 HA 0.02 0.18 0.52 -0.75 4.63 4.59 2wgoA15 ASP 93 HB2 0.01 0.07 0.11 -0.04 2.71 2.86 2wgoA15 ASP 93 HB3 0.02 -0.22 0.23 -0.04 2.70 2.68 2wgoA15 ASP 94 H 0.02 -0.13 0.13 -0.55 8.40 7.88 2wgoA15 ASP 94 HA -0.02 0.24 0.55 -0.75 4.63 4.65 2wgoA15 ASP 94 HB2 0.02 0.09 -0.08 -0.04 2.71 2.71 2wgoA15 ASP 94 HB3 0.02 -0.03 -0.01 -0.04 2.70 2.64 2wgoA15 GLY 95 H 0.02 -0.14 0.11 -0.55 8.43 7.87 2wgoA15 GLY 95 HA2 0.01 0.04 0.39 -0.51 4.01 3.94 2wgoA15 GLY 95 HA3 0.02 0.17 0.59 -0.51 4.01 4.28 2wgoA15 TYR 96 H 0.05 0.58 0.02 -0.55 8.29 8.39 2wgoA15 TYR 96 HA -0.05 0.20 0.43 -0.75 4.56 4.39 2wgoA15 TYR 96 HB2 -0.05 0.00 -0.36 -0.04 3.06 2.60 2wgoA15 TYR 96 HB3 -0.08 0.05 -0.03 -0.04 2.98 2.88 2wgoA15 TYR 96 HD2 -0.01 -0.07 -0.09 -0.04 7.15 6.94 2wgoA15 TYR 96 HE2 0.01 0.07 -0.01 -0.04 6.85 6.89