============================================================================= 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 5.369 -6.693 7.766 -99.200 -91.000 PHE 31 1.000 5.231 3.851 2.601 -99.200 -91.000 TYR 39 0.840 -3.576 7.653 -4.841 -99.200 -91.000 PHE 57 1.000 11.104 -2.794 -6.889 -99.200 -91.000 TYR 58 0.840 7.289 -5.111 2.105 -99.200 -91.000 TYR 59 0.840 4.596 -5.659 -6.401 -99.200 -91.000 PHE 72 1.000 -2.061 1.428 -1.270 -99.200 -91.000 TYR 98 0.840 1.635 1.791 -10.069 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wgoA16 GLY -1 HA2 -0.11 -0.01 0.18 -0.51 4.01 3.57 2wgoA16 GLY -1 HA3 -0.10 -0.07 0.26 -0.51 4.01 3.59 2wgoA16 SER 0 H 0.07 0.83 -0.00 -0.55 8.46 8.81 2wgoA16 SER 0 HA 0.03 0.11 0.68 -0.75 4.49 4.55 2wgoA16 SER 0 HB2 0.55 -0.01 -0.27 -0.04 3.95 4.17 2wgoA16 SER 0 HB3 0.18 -0.08 -0.15 -0.04 3.93 3.84 2wgoA16 LEU 1 H -0.10 0.41 0.11 -0.55 8.37 8.24 2wgoA16 LEU 1 HA -0.00 0.23 0.87 -0.75 4.35 4.69 2wgoA16 LEU 1 HB2 -0.06 0.01 0.08 -0.04 1.64 1.63 2wgoA16 LEU 1 HB3 -0.03 0.01 0.16 -0.04 1.64 1.75 2wgoA16 LEU 1 HG -0.11 0.11 -0.22 -0.04 1.64 1.38 2wgoA16 LEU 1 HD13 -0.07 -0.00 0.00 -0.04 0.93 0.82 2wgoA16 LEU 1 HD23 -0.03 0.01 -0.09 -0.04 0.89 0.74 2wgoA16 ILE 2 H 0.07 -0.01 -0.46 -0.55 8.25 7.30 2wgoA16 ILE 2 HA 0.07 0.14 0.32 -0.75 4.18 3.97 2wgoA16 ILE 2 HB 0.17 -0.17 0.08 -0.04 1.89 1.93 2wgoA16 ILE 2 HG12 0.25 -0.01 -0.03 -0.04 1.49 1.66 2wgoA16 ILE 2 HG13 0.08 0.07 0.01 -0.04 1.21 1.32 2wgoA16 ILE 2 HG23 0.29 0.01 -0.15 -0.04 0.93 1.04 2wgoA16 ILE 2 HD13 0.15 -0.01 -0.00 -0.04 0.88 0.98 2wgoA16 LEU 3 H 0.05 0.03 -0.15 -0.55 8.37 7.75 2wgoA16 LEU 3 HA 0.04 0.29 0.75 -0.75 4.35 4.67 2wgoA16 LEU 3 HB2 0.01 0.02 -0.17 -0.04 1.64 1.47 2wgoA16 LEU 3 HB3 0.00 -0.19 0.03 -0.04 1.64 1.45 2wgoA16 LEU 3 HG 0.04 -0.07 -0.45 -0.04 1.64 1.12 2wgoA16 LEU 3 HD13 -0.05 -0.05 -0.22 -0.04 0.93 0.56 2wgoA16 LEU 3 HD23 0.02 0.03 -0.07 -0.04 0.89 0.83 2wgoA16 ASP 4 H 0.01 0.12 -0.10 -0.55 8.40 7.88 2wgoA16 ASP 4 HA 0.01 0.20 0.75 -0.75 4.63 4.83 2wgoA16 ASP 4 HB2 0.01 -0.01 0.09 -0.04 2.71 2.75 2wgoA16 ASP 4 HB3 0.00 0.03 0.08 -0.04 2.70 2.78 2wgoA16 GLY 5 H 0.01 0.23 -0.20 -0.55 8.43 7.91 2wgoA16 GLY 5 HA2 -0.00 0.13 0.50 -0.51 4.01 4.13 2wgoA16 GLY 5 HA3 -0.00 -0.01 -0.00 -0.51 4.01 3.49 2wgoA16 ASP 6 H -0.01 0.43 0.02 -0.55 8.40 8.29 2wgoA16 ASP 6 HA -0.04 -0.12 0.23 -0.75 4.63 3.95 2wgoA16 ASP 6 HB2 -0.05 -0.07 0.03 -0.04 2.71 2.58 2wgoA16 ASP 6 HB3 -0.03 0.35 0.25 -0.04 2.70 3.22 2wgoA16 LEU 7 H -0.01 0.07 -0.13 -0.55 8.37 7.75 2wgoA16 LEU 7 HA -0.01 0.23 0.68 -0.75 4.35 4.49 2wgoA16 LEU 7 HB2 0.01 -0.05 0.11 -0.04 1.64 1.67 2wgoA16 LEU 7 HB3 0.00 0.03 0.05 -0.04 1.64 1.68 2wgoA16 LEU 7 HG -0.00 -0.06 -0.52 -0.04 1.64 1.02 2wgoA16 LEU 7 HD13 0.01 0.00 -0.04 -0.04 0.93 0.86 2wgoA16 LEU 7 HD23 -0.00 0.07 -0.01 -0.04 0.89 0.91 2wgoA16 LEU 8 H -0.03 0.20 -0.20 -0.55 8.37 7.79 2wgoA16 LEU 8 HA -0.04 0.05 0.28 -0.75 4.35 3.89 2wgoA16 LEU 8 HB2 -0.04 -0.01 0.08 -0.04 1.64 1.63 2wgoA16 LEU 8 HB3 -0.05 0.04 -0.12 -0.04 1.64 1.47 2wgoA16 LEU 8 HG -0.08 -0.01 -0.05 -0.04 1.64 1.46 2wgoA16 LEU 8 HD13 -0.08 0.02 -0.06 -0.04 0.93 0.76 2wgoA16 LEU 8 HD23 -0.13 -0.02 -0.05 -0.04 0.89 0.65 2wgoA16 LYS 9 H -0.02 0.05 -0.08 -0.55 8.42 7.82 2wgoA16 LYS 9 HA -0.01 0.03 0.30 -0.75 4.32 3.88 2wgoA16 LYS 9 HB2 -0.00 0.11 0.03 -0.04 1.87 1.97 2wgoA16 LYS 9 HB3 -0.00 0.03 0.06 -0.04 1.79 1.83 2wgoA16 LYS 9 HG2 -0.01 0.00 -0.06 -0.04 1.46 1.35 2wgoA16 LYS 9 HG3 -0.01 -0.09 -0.52 -0.04 1.46 0.80 2wgoA16 LYS 9 HD2 0.00 0.07 -0.10 -0.04 1.69 1.62 2wgoA16 LYS 9 HD3 0.00 -0.01 -0.04 -0.04 1.68 1.59 2wgoA16 LYS 9 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.90 2wgoA16 LYS 9 HE3 0.00 -0.01 -0.07 -0.04 2.99 2.87 2wgoA16 ASP 10 H -0.00 0.18 0.21 -0.55 8.40 8.24 2wgoA16 ASP 10 HA -0.01 0.15 0.88 -0.75 4.63 4.90 2wgoA16 ASP 10 HB2 -0.00 -0.02 0.20 -0.04 2.71 2.84 2wgoA16 ASP 10 HB3 -0.01 0.02 0.06 -0.04 2.70 2.74 2wgoA16 LYS 11 H -0.01 0.24 -0.10 -0.55 8.42 8.00 2wgoA16 LYS 11 HA -0.02 0.16 0.76 -0.75 4.32 4.47 2wgoA16 LYS 11 HB2 -0.06 -0.14 -0.03 -0.04 1.87 1.60 2wgoA16 LYS 11 HB3 -0.06 0.01 -0.10 -0.04 1.79 1.60 2wgoA16 LYS 11 HG2 -0.03 -0.02 -0.20 -0.04 1.46 1.16 2wgoA16 LYS 11 HG3 -0.02 0.10 -0.04 -0.04 1.46 1.46 2wgoA16 LYS 11 HD2 -0.06 -0.23 -0.03 -0.04 1.69 1.32 2wgoA16 LYS 11 HD3 -0.03 0.04 -0.04 -0.04 1.68 1.62 2wgoA16 LYS 11 HE2 -0.02 -0.01 -0.23 -0.04 2.99 2.70 2wgoA16 LYS 11 HE3 -0.00 -0.03 0.16 -0.04 2.99 3.08 2wgoA16 LEU 12 H -0.02 -0.00 -0.01 -0.55 8.37 7.79 2wgoA16 LEU 12 HA 0.04 -0.13 0.33 -0.75 4.35 3.84 2wgoA16 LEU 12 HB2 0.02 -0.02 -0.12 -0.04 1.64 1.47 2wgoA16 LEU 12 HB3 0.01 0.17 0.32 -0.04 1.64 2.09 2wgoA16 LEU 12 HG 0.05 -0.06 0.03 -0.04 1.64 1.61 2wgoA16 LEU 12 HD13 0.03 0.04 0.04 -0.04 0.93 1.00 2wgoA16 LEU 12 HD23 0.02 0.05 -0.13 -0.04 0.89 0.79 2wgoA16 LYS 13 H 0.03 -0.04 -0.02 -0.55 8.42 7.84 2wgoA16 LYS 13 HA -0.01 0.23 0.49 -0.75 4.32 4.28 2wgoA16 LYS 13 HB2 -0.04 0.02 0.07 -0.04 1.87 1.88 2wgoA16 LYS 13 HB3 -0.05 -0.12 0.15 -0.04 1.79 1.74 2wgoA16 LYS 13 HG2 -0.03 0.14 -0.19 -0.04 1.46 1.34 2wgoA16 LYS 13 HG3 -0.01 -0.12 -0.08 -0.04 1.46 1.21 2wgoA16 LYS 13 HD2 -0.21 -0.06 -0.00 -0.04 1.69 1.38 2wgoA16 LYS 13 HD3 -0.11 0.01 0.00 -0.04 1.68 1.54 2wgoA16 LYS 13 HE2 -0.03 0.14 -0.00 -0.04 2.99 3.06 2wgoA16 LYS 13 HE3 -0.03 -0.05 -0.01 -0.04 2.99 2.86 2wgoA16 LEU 14 H -0.02 0.03 0.07 -0.55 8.37 7.90 2wgoA16 LEU 14 HA -0.00 0.09 0.37 -0.75 4.35 4.05 2wgoA16 LEU 14 HB2 -0.02 -0.05 -0.01 -0.04 1.64 1.51 2wgoA16 LEU 14 HB3 -0.01 0.11 0.06 -0.04 1.64 1.76 2wgoA16 LEU 14 HG -0.03 -0.09 0.10 -0.04 1.64 1.59 2wgoA16 LEU 14 HD13 -0.02 -0.00 0.03 -0.04 0.93 0.89 2wgoA16 LEU 14 HD23 -0.01 0.02 0.02 -0.04 0.89 0.88 2wgoA16 PRO 15 HA 0.02 -0.01 0.44 -0.51 4.44 4.39 2wgoA16 PRO 15 HB2 0.01 0.03 0.05 -0.04 2.28 2.33 2wgoA16 PRO 15 HB3 0.01 0.01 0.09 -0.04 2.02 2.09 2wgoA16 PRO 15 HG2 0.01 0.02 0.09 -0.04 2.03 2.11 2wgoA16 PRO 15 HG3 0.01 0.06 0.10 -0.04 2.03 2.16 2wgoA16 PRO 15 HD2 0.00 0.07 0.19 -0.04 3.68 3.91 2wgoA16 PRO 15 HD3 0.00 0.15 0.19 -0.04 3.65 3.95 2wgoA16 VAL 16 H 0.03 0.05 0.15 -0.55 8.24 7.93 2wgoA16 VAL 16 HA 0.05 0.02 0.43 -0.75 4.13 3.88 2wgoA16 VAL 16 HB 0.03 -0.04 0.11 -0.04 2.12 2.18 2wgoA16 VAL 16 HG13 0.02 -0.02 -0.10 -0.04 0.97 0.82 2wgoA16 VAL 16 HG23 0.04 -0.03 0.01 -0.04 0.95 0.93 2wgoA16 ILE 17 H 0.07 0.66 0.25 -0.55 8.25 8.68 2wgoA16 ILE 17 HA -0.00 0.08 0.34 -0.75 4.18 3.85 2wgoA16 ILE 17 HB 0.12 -0.08 -0.10 -0.04 1.89 1.79 2wgoA16 ILE 17 HG12 -0.00 0.04 -0.06 -0.04 1.49 1.42 2wgoA16 ILE 17 HG13 0.07 0.13 0.07 -0.04 1.21 1.44 2wgoA16 ILE 17 HG23 -0.11 -0.01 -0.01 -0.04 0.93 0.75 2wgoA16 ILE 17 HD13 0.15 -0.06 -0.14 -0.04 0.88 0.78 2wgoA16 ASP 18 H -0.00 0.10 0.16 -0.55 8.40 8.11 2wgoA16 ASP 18 HA 0.04 0.16 0.35 -0.75 4.63 4.43 2wgoA16 ASP 18 HB2 0.02 0.15 0.21 -0.04 2.71 3.05 2wgoA16 ASP 18 HB3 0.13 -0.26 0.16 -0.04 2.70 2.69 2wgoA16 ASN 19 H 0.04 0.25 0.22 -0.55 8.53 8.50 2wgoA16 ASN 19 HA 0.05 0.10 0.52 -0.75 4.76 4.68 2wgoA16 ASN 19 HB2 0.03 0.03 0.14 -0.04 2.88 3.03 2wgoA16 ASN 19 HB3 0.03 0.16 0.12 -0.04 2.79 3.06 2wgoA16 ASN 19 HD21 0.02 0.06 0.03 -0.04 7.03 7.09 2wgoA16 ASN 19 HD22 0.02 0.01 0.01 -0.04 7.74 7.74 2wgoA16 LEU 20 H 0.05 0.05 -0.16 -0.55 8.37 7.77 2wgoA16 LEU 20 HA 0.01 0.19 0.65 -0.75 4.35 4.45 2wgoA16 LEU 20 HB2 0.03 0.08 0.08 -0.04 1.64 1.79 2wgoA16 LEU 20 HB3 0.06 -0.07 0.10 -0.04 1.64 1.69 2wgoA16 LEU 20 HG 0.04 0.00 -0.38 -0.04 1.64 1.26 2wgoA16 LEU 20 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 2wgoA16 LEU 20 HD23 0.03 0.02 -0.03 -0.04 0.89 0.87 2wgoA16 PHE 21 H 0.17 0.03 -0.18 -0.55 8.34 7.81 2wgoA16 PHE 21 HA -0.03 0.11 0.41 -0.75 4.62 4.35 2wgoA16 PHE 21 HB2 -0.01 -0.01 0.11 -0.04 3.15 3.20 2wgoA16 PHE 21 HB3 -0.02 0.13 0.06 -0.04 3.06 3.19 2wgoA16 PHE 21 HD2 -0.04 0.01 -0.11 -0.04 7.28 7.09 2wgoA16 PHE 21 HE2 -0.05 0.02 -0.05 -0.04 7.38 7.26 2wgoA16 PHE 21 HZ 0.09 0.05 -0.02 -0.04 7.32 7.39 2wgoA16 GLY 22 H 0.11 0.53 -0.28 -0.55 8.43 8.24 2wgoA16 GLY 22 HA2 0.00 0.09 0.25 -0.51 4.01 3.84 2wgoA16 GLY 22 HA3 -0.12 0.02 0.46 -0.51 4.01 3.86 2wgoA16 LYS 23 H -0.03 0.40 -0.34 -0.55 8.42 7.90 2wgoA16 LYS 23 HA -0.07 -0.01 0.31 -0.75 4.32 3.80 2wgoA16 LYS 23 HB2 -0.02 0.23 0.33 -0.04 1.87 2.37 2wgoA16 LYS 23 HB3 -0.04 0.04 0.05 -0.04 1.79 1.80 2wgoA16 LYS 23 HG2 -0.02 -0.01 0.03 -0.04 1.46 1.42 2wgoA16 LYS 23 HG3 -0.04 -0.07 0.02 -0.04 1.46 1.33 2wgoA16 LYS 23 HD2 -0.02 0.06 0.02 -0.04 1.69 1.71 2wgoA16 LYS 23 HD3 -0.03 -0.08 0.04 -0.04 1.68 1.57 2wgoA16 LYS 23 HE2 0.00 -0.00 0.09 -0.04 2.99 3.04 2wgoA16 LYS 23 HE3 -0.00 0.15 0.06 -0.04 2.99 3.17 2wgoA16 GLU 24 H -0.12 0.57 -0.35 -0.55 8.60 8.14 2wgoA16 GLU 24 HA -0.11 0.03 0.41 -0.75 4.29 3.86 2wgoA16 GLU 24 HB2 -0.24 0.11 0.18 -0.04 2.09 2.10 2wgoA16 GLU 24 HB3 -0.28 -0.00 -0.06 -0.04 1.99 1.61 2wgoA16 GLU 24 HG2 -0.07 -0.01 0.01 -0.04 2.34 2.22 2wgoA16 GLU 24 HG3 -0.08 -0.04 -0.01 -0.04 2.34 2.16 2wgoA16 LEU 25 H -0.30 0.43 -0.17 -0.55 8.37 7.79 2wgoA16 LEU 25 HA -0.12 0.04 0.47 -0.75 4.35 3.99 2wgoA16 LEU 25 HB2 -0.17 0.08 0.20 -0.04 1.64 1.70 2wgoA16 LEU 25 HB3 -0.09 -0.09 0.03 -0.04 1.64 1.44 2wgoA16 LEU 25 HG -0.57 0.40 0.21 -0.04 1.64 1.64 2wgoA16 LEU 25 HD13 -0.49 -0.05 -0.00 -0.04 0.93 0.35 2wgoA16 LEU 25 HD23 -0.55 -0.02 -0.01 -0.04 0.89 0.27 2wgoA16 LEU 26 H -0.12 0.66 -0.04 -0.55 8.37 8.32 2wgoA16 LEU 26 HA -0.11 -0.03 0.23 -0.75 4.35 3.69 2wgoA16 LEU 26 HB2 -0.14 0.12 0.05 -0.04 1.64 1.64 2wgoA16 LEU 26 HB3 -0.24 -0.06 -0.07 -0.04 1.64 1.23 2wgoA16 LEU 26 HG -0.70 -0.07 -0.04 -0.04 1.64 0.80 2wgoA16 LEU 26 HD13 -0.11 -0.05 -0.06 -0.04 0.93 0.67 2wgoA16 LEU 26 HD23 -0.13 0.00 -0.11 -0.04 0.89 0.61 2wgoA16 ASP 27 H -0.10 0.62 -0.35 -0.55 8.40 8.02 2wgoA16 ASP 27 HA -0.07 -0.03 0.45 -0.75 4.63 4.22 2wgoA16 ASP 27 HB2 -0.07 0.01 0.11 -0.04 2.71 2.71 2wgoA16 ASP 27 HB3 -0.10 0.17 0.18 -0.04 2.70 2.92 2wgoA16 LYS 28 H -0.14 0.47 -0.27 -0.55 8.42 7.93 2wgoA16 LYS 28 HA -0.22 0.04 0.56 -0.75 4.32 3.95 2wgoA16 LYS 28 HB2 -0.53 0.09 0.19 -0.04 1.87 1.58 2wgoA16 LYS 28 HB3 -0.55 0.22 0.18 -0.04 1.79 1.60 2wgoA16 LYS 28 HG2 -0.19 -0.05 0.08 -0.04 1.46 1.25 2wgoA16 LYS 28 HG3 -0.18 0.29 0.17 -0.04 1.46 1.69 2wgoA16 LYS 28 HD2 -0.17 -0.08 0.05 -0.04 1.69 1.44 2wgoA16 LYS 28 HD3 -0.21 -0.06 0.07 -0.04 1.68 1.44 2wgoA16 LYS 28 HE2 -0.12 -0.06 -0.08 -0.04 2.99 2.68 2wgoA16 LYS 28 HE3 -0.11 -0.00 -0.02 -0.04 2.99 2.81 2wgoA16 PHE 29 H -0.03 0.31 -0.31 -0.55 8.34 7.75 2wgoA16 PHE 29 HA -0.05 0.23 0.86 -0.75 4.62 4.91 2wgoA16 PHE 29 HB2 -0.17 0.03 0.01 -0.04 3.15 2.98 2wgoA16 PHE 29 HB3 -0.06 -0.10 0.11 -0.04 3.06 2.97 2wgoA16 PHE 29 HD2 -0.08 0.11 -0.09 -0.04 7.28 7.18 2wgoA16 PHE 29 HE2 -0.04 -0.11 -0.10 -0.04 7.38 7.09 2wgoA16 PHE 29 HZ 0.00 -0.10 -0.19 -0.04 7.32 7.00 2wgoA16 GLN 30 H -0.05 0.31 -0.38 -0.55 8.47 7.81 2wgoA16 GLN 30 HA -0.02 -0.03 0.27 -0.75 4.36 3.82 2wgoA16 GLN 30 HB2 -0.05 0.08 0.19 -0.04 2.15 2.32 2wgoA16 GLN 30 HB3 -0.04 0.04 0.13 -0.04 2.02 2.10 2wgoA16 GLN 30 HG2 -0.02 -0.13 -0.20 -0.04 2.40 2.01 2wgoA16 GLN 30 HG3 -0.03 0.08 -0.05 -0.04 2.39 2.34 2wgoA16 GLN 30 HE21 0.01 0.10 -0.11 -0.04 6.97 6.93 2wgoA16 GLN 30 HE22 0.00 -0.02 -0.15 -0.04 7.69 7.48 2wgoA16 ASP 31 H -0.02 0.28 -0.19 -0.55 8.40 7.92 2wgoA16 ASP 31 HA 0.01 0.08 0.39 -0.75 4.63 4.34 2wgoA16 ASP 31 HB2 -0.02 0.05 0.10 -0.04 2.71 2.79 2wgoA16 ASP 31 HB3 -0.02 0.06 0.06 -0.04 2.70 2.76 2wgoA16 ASP 32 H 0.04 0.21 -0.34 -0.55 8.40 7.77 2wgoA16 ASP 32 HA 0.05 0.08 0.48 -0.75 4.63 4.48 2wgoA16 ASP 32 HB2 0.16 0.11 0.18 -0.04 2.71 3.11 2wgoA16 ASP 32 HB3 0.11 -0.02 0.03 -0.04 2.70 2.78 2wgoA16 ILE 33 H 0.10 0.81 0.01 -0.55 8.25 8.62 2wgoA16 ILE 33 HA 0.32 0.04 0.42 -0.75 4.18 4.21 2wgoA16 ILE 33 HB 0.04 0.15 0.06 -0.04 1.89 2.10 2wgoA16 ILE 33 HG12 0.20 -0.06 -0.05 -0.04 1.49 1.54 2wgoA16 ILE 33 HG13 0.10 0.21 0.01 -0.04 1.21 1.48 2wgoA16 ILE 33 HG23 0.17 -0.05 -0.03 -0.04 0.93 0.98 2wgoA16 ILE 33 HD13 -0.46 -0.01 -0.15 -0.04 0.88 0.22 2wgoA16 LYS 34 H 0.07 0.41 -0.45 -0.55 8.42 7.90 2wgoA16 LYS 34 HA 0.10 -0.47 0.90 -0.75 4.32 4.09 2wgoA16 LYS 34 HB2 0.04 0.35 0.09 -0.04 1.87 2.30 2wgoA16 LYS 34 HB3 0.03 0.09 0.12 -0.04 1.79 1.99 2wgoA16 LYS 34 HG2 0.03 0.04 -0.16 -0.04 1.46 1.32 2wgoA16 LYS 34 HG3 0.04 -0.14 -0.15 -0.04 1.46 1.17 2wgoA16 LYS 34 HD2 0.02 -0.03 -0.27 -0.04 1.69 1.37 2wgoA16 LYS 34 HD3 0.01 -0.00 -0.09 -0.04 1.68 1.56 2wgoA16 LYS 34 HE2 0.01 -0.03 -0.08 -0.04 2.99 2.85 2wgoA16 LYS 34 HE3 0.01 0.01 -0.07 -0.04 2.99 2.90 2wgoA16 ASP 35 H 0.04 0.48 -0.01 -0.55 8.40 8.36 2wgoA16 ASP 35 HA 0.01 0.07 0.56 -0.75 4.63 4.52 2wgoA16 ASP 35 HB2 0.01 0.05 0.16 -0.04 2.71 2.90 2wgoA16 ASP 35 HB3 0.01 0.03 0.24 -0.04 2.70 2.94 2wgoA16 LYS 36 H 0.01 0.61 -0.07 -0.55 8.42 8.41 2wgoA16 LYS 36 HA -0.16 0.10 0.39 -0.75 4.32 3.90 2wgoA16 LYS 36 HB2 -0.14 -0.01 0.06 -0.04 1.87 1.74 2wgoA16 LYS 36 HB3 -0.43 -0.06 0.07 -0.04 1.79 1.34 2wgoA16 LYS 36 HG2 -0.08 -0.02 -0.01 -0.04 1.46 1.31 2wgoA16 LYS 36 HG3 -0.02 0.04 0.07 -0.04 1.46 1.50 2wgoA16 LYS 36 HD2 0.05 -0.03 -0.12 -0.04 1.69 1.56 2wgoA16 LYS 36 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.56 2wgoA16 LYS 36 HE2 0.05 -0.04 0.03 -0.04 2.99 2.98 2wgoA16 LYS 36 HE3 0.06 -0.01 -0.02 -0.04 2.99 2.98 2wgoA16 TYR 37 H 0.07 -0.01 -0.59 -0.55 8.29 7.21 2wgoA16 TYR 37 HA 0.03 0.15 0.71 -0.75 4.56 4.70 2wgoA16 TYR 37 HB2 0.06 0.07 0.18 -0.04 3.06 3.34 2wgoA16 TYR 37 HB3 0.04 -0.05 -0.00 -0.04 2.98 2.93 2wgoA16 TYR 37 HD2 0.06 0.03 0.03 -0.04 7.15 7.23 2wgoA16 TYR 37 HE2 0.05 -0.04 -0.04 -0.04 6.85 6.78 2wgoA16 GLY 38 H 0.19 0.31 0.47 -0.55 8.43 8.86 2wgoA16 GLY 38 HA2 0.07 0.19 0.98 -0.51 4.01 4.75 2wgoA16 GLY 38 HA3 0.06 0.20 0.47 -0.51 4.01 4.24 2wgoA16 VAL 39 H 0.12 0.19 0.12 -0.55 8.24 8.12 2wgoA16 VAL 39 HA 0.05 0.20 0.80 -0.75 4.13 4.42 2wgoA16 VAL 39 HB 0.07 -0.00 -0.07 -0.04 2.12 2.07 2wgoA16 VAL 39 HG13 0.04 -0.08 -0.02 -0.04 0.97 0.87 2wgoA16 VAL 39 HG23 0.08 0.05 -0.10 -0.04 0.95 0.94 2wgoA16 ASP 40 H 0.02 0.19 0.12 -0.55 8.40 8.19 2wgoA16 ASP 40 HA 0.00 0.29 0.72 -0.75 4.63 4.89 2wgoA16 ASP 40 HB2 0.01 0.11 0.03 -0.04 2.71 2.82 2wgoA16 ASP 40 HB3 0.00 -0.08 0.07 -0.04 2.70 2.66 2wgoA16 THR 41 H 0.00 0.06 -0.40 -0.55 8.28 7.39 2wgoA16 THR 41 HA -0.03 0.02 0.25 -0.75 4.39 3.87 2wgoA16 THR 41 HB -0.12 -0.02 -0.08 -0.04 4.32 4.06 2wgoA16 THR 41 HG23 -0.14 0.07 -0.19 -0.04 1.22 0.92 2wgoA16 LYS 42 H -0.02 0.77 -0.45 -0.55 8.42 8.16 2wgoA16 LYS 42 HA -0.02 0.10 0.38 -0.75 4.32 4.04 2wgoA16 LYS 42 HB2 -0.01 0.01 0.06 -0.04 1.87 1.90 2wgoA16 LYS 42 HB3 -0.02 0.09 0.13 -0.04 1.79 1.96 2wgoA16 LYS 42 HG2 -0.00 -0.10 -0.05 -0.04 1.46 1.26 2wgoA16 LYS 42 HG3 -0.00 0.04 -0.34 -0.04 1.46 1.12 2wgoA16 LYS 42 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.61 2wgoA16 LYS 42 HD3 -0.01 0.04 0.01 -0.04 1.68 1.68 2wgoA16 LYS 42 HE2 -0.00 0.01 -0.07 -0.04 2.99 2.89 2wgoA16 LYS 42 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.95 2wgoA16 ASP 43 H 0.00 -0.06 -0.47 -0.55 8.40 7.33 2wgoA16 ASP 43 HA 0.01 0.13 0.34 -0.75 4.63 4.35 2wgoA16 ASP 43 HB2 0.01 -0.11 -0.07 -0.04 2.71 2.50 2wgoA16 ASP 43 HB3 0.01 0.06 -0.00 -0.04 2.70 2.73 2wgoA16 LEU 44 H 0.01 0.24 -0.70 -0.55 8.37 7.38 2wgoA16 LEU 44 HA 0.03 0.15 0.52 -0.75 4.35 4.29 2wgoA16 LEU 44 HB2 0.05 0.16 0.06 -0.04 1.64 1.86 2wgoA16 LEU 44 HB3 0.11 -0.05 -0.15 -0.04 1.64 1.51 2wgoA16 LEU 44 HG 0.04 -0.20 -0.07 -0.04 1.64 1.37 2wgoA16 LEU 44 HD13 0.19 -0.01 -0.07 -0.04 0.93 1.00 2wgoA16 LEU 44 HD23 0.06 0.01 -0.16 -0.04 0.89 0.76 2wgoA16 LYS 45 H 0.02 0.37 0.23 -0.55 8.42 8.50 2wgoA16 LYS 45 HA 0.02 0.15 0.68 -0.75 4.32 4.42 2wgoA16 LYS 45 HB2 0.01 0.08 0.09 -0.04 1.87 2.01 2wgoA16 LYS 45 HB3 0.01 -0.10 0.26 -0.04 1.79 1.92 2wgoA16 LYS 45 HG2 0.02 -0.08 -0.25 -0.04 1.46 1.11 2wgoA16 LYS 45 HG3 0.01 0.07 -0.08 -0.04 1.46 1.43 2wgoA16 LYS 45 HD2 0.01 0.03 -0.00 -0.04 1.69 1.68 2wgoA16 LYS 45 HD3 0.01 -0.06 0.01 -0.04 1.68 1.60 2wgoA16 LYS 45 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.93 2wgoA16 LYS 45 HE3 0.01 -0.03 -0.06 -0.04 2.99 2.87 2wgoA16 ILE 46 H 0.03 0.30 0.16 -0.55 8.25 8.19 2wgoA16 ILE 46 HA 0.06 0.10 0.68 -0.75 4.18 4.26 2wgoA16 ILE 46 HB 0.03 -0.01 0.18 -0.04 1.89 2.05 2wgoA16 ILE 46 HG12 0.06 -0.02 -0.13 -0.04 1.49 1.35 2wgoA16 ILE 46 HG13 0.02 0.19 -0.00 -0.04 1.21 1.39 2wgoA16 ILE 46 HG23 0.05 -0.01 -0.21 -0.04 0.93 0.73 2wgoA16 ILE 46 HD13 -0.01 0.01 -0.12 -0.04 0.88 0.72 2wgoA16 LEU 47 H 0.04 0.56 0.19 -0.55 8.37 8.62 2wgoA16 LEU 47 HA 0.02 0.11 0.42 -0.75 4.35 4.14 2wgoA16 LEU 47 HB2 0.02 -0.07 -0.12 -0.04 1.64 1.44 2wgoA16 LEU 47 HB3 0.02 0.01 -0.04 -0.04 1.64 1.59 2wgoA16 LEU 47 HG 0.02 -0.01 -0.11 -0.04 1.64 1.50 2wgoA16 LEU 47 HD13 0.00 -0.00 -0.20 -0.04 0.93 0.69 2wgoA16 LEU 47 HD23 0.01 -0.01 -0.13 -0.04 0.89 0.71 2wgoA16 LYS 48 H 0.05 0.31 -0.01 -0.55 8.42 8.22 2wgoA16 LYS 48 HA 0.05 0.17 0.66 -0.75 4.32 4.44 2wgoA16 LYS 48 HB2 0.03 0.09 -0.33 -0.04 1.87 1.61 2wgoA16 LYS 48 HB3 0.05 -0.08 0.11 -0.04 1.79 1.83 2wgoA16 LYS 48 HG2 0.06 -0.01 -0.19 -0.04 1.46 1.28 2wgoA16 LYS 48 HG3 0.04 0.06 0.09 -0.04 1.46 1.60 2wgoA16 LYS 48 HD2 0.03 -0.03 0.01 -0.04 1.69 1.66 2wgoA16 LYS 48 HD3 0.02 0.04 -0.03 -0.04 1.68 1.67 2wgoA16 LYS 48 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 2wgoA16 LYS 48 HE3 0.03 -0.05 -0.02 -0.04 2.99 2.91 2wgoA16 THR 49 H 0.07 0.32 0.02 -0.55 8.28 8.14 2wgoA16 THR 49 HA 0.11 0.02 0.83 -0.75 4.39 4.60 2wgoA16 THR 49 HB 0.12 0.04 -0.06 -0.04 4.32 4.37 2wgoA16 THR 49 HG23 0.16 -0.02 -0.11 -0.04 1.22 1.20 2wgoA16 SER 50 H 0.20 0.39 0.24 -0.55 8.46 8.74 2wgoA16 SER 50 HA 0.19 0.07 0.51 -0.75 4.49 4.51 2wgoA16 SER 50 HB2 0.16 0.09 0.01 -0.04 3.95 4.17 2wgoA16 SER 50 HB3 0.13 0.01 0.24 -0.04 3.93 4.27 2wgoA16 GLU 51 H 0.18 0.32 0.24 -0.55 8.60 8.79 2wgoA16 GLU 51 HA 0.35 0.05 0.52 -0.75 4.29 4.45 2wgoA16 GLU 51 HB2 -0.08 0.11 -0.12 -0.04 2.09 1.95 2wgoA16 GLU 51 HB3 0.00 -0.01 -0.14 -0.04 1.99 1.80 2wgoA16 GLU 51 HG2 0.05 -0.08 -0.05 -0.04 2.34 2.22 2wgoA16 GLU 51 HG3 0.04 0.24 -0.43 -0.04 2.34 2.15 2wgoA16 ASP 52 H 0.27 0.48 0.09 -0.55 8.40 8.70 2wgoA16 ASP 52 HA 0.14 0.25 0.93 -0.75 4.63 5.20 2wgoA16 ASP 52 HB2 0.35 0.04 -0.00 -0.04 2.71 3.06 2wgoA16 ASP 52 HB3 0.41 -0.16 0.20 -0.04 2.70 3.11 2wgoA16 LYS 53 H 0.24 0.21 0.09 -0.55 8.42 8.41 2wgoA16 LYS 53 HA 0.00 0.13 0.49 -0.75 4.32 4.18 2wgoA16 LYS 53 HB2 0.10 0.00 0.15 -0.04 1.87 2.08 2wgoA16 LYS 53 HB3 0.01 0.03 0.05 -0.04 1.79 1.83 2wgoA16 LYS 53 HG2 0.03 0.22 0.06 -0.04 1.46 1.73 2wgoA16 LYS 53 HG3 0.06 -0.03 -0.20 -0.04 1.46 1.25 2wgoA16 LYS 53 HD2 0.01 -0.01 0.00 -0.04 1.69 1.66 2wgoA16 LYS 53 HD3 0.02 0.04 -0.02 -0.04 1.68 1.68 2wgoA16 LYS 53 HE2 0.04 -0.03 -0.00 -0.04 2.99 2.95 2wgoA16 LYS 53 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 2wgoA16 ARG 54 H -0.13 0.19 -0.06 -0.55 8.46 7.90 2wgoA16 ARG 54 HA -0.26 0.01 0.28 -0.75 4.34 3.61 2wgoA16 ARG 54 HB2 -0.23 -0.01 -0.14 -0.04 1.90 1.47 2wgoA16 ARG 54 HB3 -0.46 0.37 -0.11 -0.04 1.80 1.55 2wgoA16 ARG 54 HG2 -0.85 -0.00 -0.07 -0.04 1.67 0.71 2wgoA16 ARG 54 HG3 -0.32 -0.09 0.06 -0.04 1.67 1.28 2wgoA16 ARG 54 HD2 -0.33 0.07 -0.03 -0.04 3.22 2.88 2wgoA16 ARG 54 HD3 -0.28 -0.00 -0.02 -0.04 3.22 2.89 2wgoA16 PHE 55 H -0.05 0.07 -1.01 -0.55 8.34 6.80 2wgoA16 PHE 55 HA -0.14 0.15 0.97 -0.75 4.62 4.84 2wgoA16 PHE 55 HB2 -0.12 -0.09 0.03 -0.04 3.15 2.92 2wgoA16 PHE 55 HB3 -0.32 0.05 -0.11 -0.04 3.06 2.64 2wgoA16 PHE 55 HD2 -0.02 -0.06 0.02 -0.04 7.28 7.19 2wgoA16 PHE 55 HE2 0.01 0.01 0.02 -0.04 7.38 7.37 2wgoA16 PHE 55 HZ 0.01 0.02 0.00 -0.04 7.32 7.31 2wgoA16 TYR 56 H 0.02 0.62 0.19 -0.55 8.29 8.56 2wgoA16 TYR 56 HA 0.04 0.07 0.80 -0.75 4.56 4.71 2wgoA16 TYR 56 HB2 -0.03 0.19 0.26 -0.04 3.06 3.43 2wgoA16 TYR 56 HB3 0.01 -0.01 0.04 -0.04 2.98 2.98 2wgoA16 TYR 56 HD2 0.08 0.18 -0.02 -0.04 7.15 7.35 2wgoA16 TYR 56 HE2 0.15 -0.02 -0.10 -0.04 6.85 6.84 2wgoA16 TYR 57 H 0.36 0.85 0.22 -0.55 8.29 9.16 2wgoA16 TYR 57 HA 0.10 0.24 0.54 -0.75 4.56 4.69 2wgoA16 TYR 57 HB2 0.10 -0.04 -0.13 -0.04 3.06 2.95 2wgoA16 TYR 57 HB3 0.06 0.00 -0.13 -0.04 2.98 2.87 2wgoA16 TYR 57 HD2 0.07 -0.04 -0.26 -0.04 7.15 6.87 2wgoA16 TYR 57 HE2 0.07 -0.06 -0.09 -0.04 6.85 6.73 2wgoA16 VAL 58 H 0.17 0.69 -0.03 -0.55 8.24 8.51 2wgoA16 VAL 58 HA 0.13 0.14 0.91 -0.75 4.13 4.56 2wgoA16 VAL 58 HB 0.26 -0.12 0.17 -0.04 2.12 2.39 2wgoA16 VAL 58 HG13 0.08 0.03 -0.16 -0.04 0.97 0.87 2wgoA16 VAL 58 HG23 -0.00 0.02 0.02 -0.04 0.95 0.94 2wgoA16 SER 59 H 0.11 0.80 0.26 -0.55 8.46 9.08 2wgoA16 SER 59 HA 0.03 0.14 0.68 -0.75 4.49 4.59 2wgoA16 SER 59 HB2 0.05 -0.15 0.31 -0.04 3.95 4.12 2wgoA16 SER 59 HB3 0.03 0.03 0.06 -0.04 3.93 4.01 2wgoA16 VAL 60 H -0.01 0.83 0.42 -0.55 8.24 8.93 2wgoA16 VAL 60 HA 0.04 0.18 0.89 -0.75 4.13 4.49 2wgoA16 VAL 60 HB 0.10 0.05 -0.25 -0.04 2.12 1.98 2wgoA16 VAL 60 HG13 0.22 0.02 -0.44 -0.04 0.97 0.73 2wgoA16 VAL 60 HG23 -0.01 -0.03 -0.32 -0.04 0.95 0.55 2wgoA16 ASP 61 H 0.02 0.73 0.28 -0.55 8.40 8.88 2wgoA16 ASP 61 HA -0.02 0.19 1.04 -0.75 4.63 5.09 2wgoA16 ASP 61 HB2 0.00 0.06 0.11 -0.04 2.71 2.84 2wgoA16 ASP 61 HB3 0.01 -0.01 0.21 -0.04 2.70 2.86 2wgoA16 ALA 62 H -0.03 0.61 0.17 -0.55 8.40 8.61 2wgoA16 ALA 62 HA -0.01 0.16 0.48 -0.75 4.34 4.21 2wgoA16 ALA 62 HB3 -0.06 0.00 -0.07 -0.04 1.41 1.24 2wgoA16 GLY 63 H -0.01 0.07 -0.28 -0.55 8.43 7.66 2wgoA16 GLY 63 HA2 0.00 0.23 0.36 -0.51 4.01 4.09 2wgoA16 GLY 63 HA3 0.00 0.06 0.28 -0.51 4.01 3.84 2wgoA16 ASP 64 H -0.01 0.09 -0.59 -0.55 8.40 7.34 2wgoA16 ASP 64 HA -0.00 0.28 0.77 -0.75 4.63 4.92 2wgoA16 ASP 64 HB2 -0.00 0.09 -0.01 -0.04 2.71 2.75 2wgoA16 ASP 64 HB3 -0.01 -0.09 0.03 -0.04 2.70 2.59 2wgoA16 GLY 65 H -0.01 0.06 -0.45 -0.55 8.43 7.48 2wgoA16 GLY 65 HA2 -0.01 0.21 0.66 -0.51 4.01 4.36 2wgoA16 GLY 65 HA3 -0.01 0.03 0.29 -0.51 4.01 3.81 2wgoA16 GLU 66 H -0.01 -0.03 -0.87 -0.55 8.60 7.14 2wgoA16 GLU 66 HA -0.02 0.15 0.49 -0.75 4.29 4.16 2wgoA16 GLU 66 HB2 -0.04 0.01 -0.03 -0.04 2.09 1.99 2wgoA16 GLU 66 HB3 -0.02 0.14 0.00 -0.04 1.99 2.07 2wgoA16 GLU 66 HG2 -0.02 -0.06 -0.10 -0.04 2.34 2.12 2wgoA16 GLU 66 HG3 -0.04 -0.18 -0.15 -0.04 2.34 1.94 2wgoA16 LYS 67 H -0.04 0.16 0.23 -0.55 8.42 8.22 2wgoA16 LYS 67 HA -0.05 0.17 1.12 -0.75 4.32 4.81 2wgoA16 LYS 67 HB2 -0.03 -0.04 0.10 -0.04 1.87 1.86 2wgoA16 LYS 67 HB3 -0.03 0.08 0.12 -0.04 1.79 1.92 2wgoA16 LYS 67 HG2 -0.02 0.07 -0.26 -0.04 1.46 1.22 2wgoA16 LYS 67 HG3 -0.02 0.02 -0.01 -0.04 1.46 1.41 2wgoA16 LYS 67 HD2 -0.02 0.02 -0.00 -0.04 1.69 1.65 2wgoA16 LYS 67 HD3 -0.02 -0.05 0.00 -0.04 1.68 1.57 2wgoA16 LYS 67 HE2 -0.01 0.07 -0.06 -0.04 2.99 2.96 2wgoA16 LYS 67 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 2wgoA16 CYS 68 H -0.09 0.71 0.39 -0.55 8.50 8.96 2wgoA16 CYS 68 HA -0.16 0.25 0.64 -0.75 4.58 4.55 2wgoA16 CYS 68 HB2 -0.28 0.03 -0.33 -0.04 2.97 2.34 2wgoA16 CYS 68 HB3 -0.40 0.01 -0.20 -0.04 2.97 2.34 2wgoA16 LYS 69 H -0.29 -0.01 -0.53 -0.55 8.42 7.04 2wgoA16 LYS 69 HA -0.03 0.36 0.37 -0.75 4.32 4.27 2wgoA16 LYS 69 HB2 -0.00 0.12 -0.20 -0.04 1.87 1.75 2wgoA16 LYS 69 HB3 0.04 0.01 0.02 -0.04 1.79 1.81 2wgoA16 LYS 69 HG2 0.29 -0.10 -0.36 -0.04 1.46 1.24 2wgoA16 LYS 69 HG3 0.12 0.01 -0.60 -0.04 1.46 0.95 2wgoA16 LYS 69 HD2 0.04 0.04 -0.12 -0.04 1.69 1.60 2wgoA16 LYS 69 HD3 0.01 0.02 -0.08 -0.04 1.68 1.59 2wgoA16 LYS 69 HE2 -0.01 0.02 -0.06 -0.04 2.99 2.90 2wgoA16 LYS 69 HE3 -0.14 -0.04 -0.09 -0.04 2.99 2.68 2wgoA16 PHE 70 H 0.02 0.63 0.05 -0.55 8.34 8.49 2wgoA16 PHE 70 HA -0.16 -0.07 0.38 -0.75 4.62 4.01 2wgoA16 PHE 70 HB2 -0.08 -0.02 0.17 -0.04 3.15 3.17 2wgoA16 PHE 70 HB3 -0.16 0.07 -0.04 -0.04 3.06 2.88 2wgoA16 PHE 70 HD2 -0.10 0.10 -0.04 -0.04 7.28 7.20 2wgoA16 PHE 70 HE2 -0.10 0.04 -0.11 -0.04 7.38 7.17 2wgoA16 PHE 70 HZ -0.14 0.02 -0.10 -0.04 7.32 7.05 2wgoA16 LYS 71 H -0.15 0.08 -0.07 -0.55 8.42 7.72 2wgoA16 LYS 71 HA -0.25 0.61 0.84 -0.75 4.32 4.76 2wgoA16 LYS 71 HB2 -0.04 0.07 0.00 -0.04 1.87 1.86 2wgoA16 LYS 71 HB3 -0.10 -0.28 -0.04 -0.04 1.79 1.32 2wgoA16 LYS 71 HG2 -0.07 -0.17 -0.06 -0.04 1.46 1.11 2wgoA16 LYS 71 HG3 -0.38 0.16 -0.15 -0.04 1.46 1.04 2wgoA16 LYS 71 HD2 0.01 0.09 -0.12 -0.04 1.69 1.63 2wgoA16 LYS 71 HD3 0.11 -0.20 -0.20 -0.04 1.68 1.35 2wgoA16 LYS 71 HE2 -0.43 -0.10 -0.35 -0.04 2.99 2.07 2wgoA16 LYS 71 HE3 -0.66 -0.04 -0.14 -0.04 2.99 2.10 2wgoA16 ILE 72 H -0.04 0.46 -0.04 -0.55 8.25 8.08 2wgoA16 ILE 72 HA -0.27 0.01 0.59 -0.75 4.18 3.75 2wgoA16 ILE 72 HB 0.07 -0.05 0.12 -0.04 1.89 1.99 2wgoA16 ILE 72 HG12 -0.68 0.04 -0.12 -0.04 1.49 0.68 2wgoA16 ILE 72 HG13 -0.12 0.02 -0.19 -0.04 1.21 0.88 2wgoA16 ILE 72 HG23 -0.11 0.00 -0.24 -0.04 0.93 0.54 2wgoA16 ILE 72 HD13 -0.13 0.01 -0.12 -0.04 0.88 0.60 2wgoA16 ARG 73 H -0.04 -0.09 0.46 -0.55 8.46 8.23 2wgoA16 ARG 73 HA 0.10 0.04 0.79 -0.75 4.34 4.52 2wgoA16 ARG 73 HB2 0.13 -0.21 0.34 -0.04 1.90 2.12 2wgoA16 ARG 73 HB3 0.08 0.41 0.40 -0.04 1.80 2.65 2wgoA16 ARG 73 HG2 0.06 0.11 0.07 -0.04 1.67 1.87 2wgoA16 ARG 73 HG3 0.19 -0.02 0.12 -0.04 1.67 1.92 2wgoA16 ARG 73 HD2 0.27 -0.08 0.08 -0.04 3.22 3.46 2wgoA16 ARG 73 HD3 0.13 0.03 0.08 -0.04 3.22 3.43 2wgoA16 LYS 74 H -0.05 0.29 0.34 -0.55 8.42 8.45 2wgoA16 LYS 74 HA 0.14 -0.01 0.31 -0.75 4.32 4.00 2wgoA16 LYS 74 HB2 -0.10 0.04 -0.01 -0.04 1.87 1.76 2wgoA16 LYS 74 HB3 0.02 -0.07 -0.08 -0.04 1.79 1.61 2wgoA16 LYS 74 HG2 0.05 -0.02 -0.02 -0.04 1.46 1.42 2wgoA16 LYS 74 HG3 -0.19 0.18 0.11 -0.04 1.46 1.52 2wgoA16 LYS 74 HD2 -0.22 -0.03 -0.05 -0.04 1.69 1.34 2wgoA16 LYS 74 HD3 -0.12 0.05 -0.12 -0.04 1.68 1.45 2wgoA16 LYS 74 HE2 -1.59 0.03 -0.13 -0.04 2.99 1.25 2wgoA16 LYS 74 HE3 -0.66 -0.10 -0.37 -0.04 2.99 1.82 2wgoA16 ASP 75 H 0.07 -0.04 0.02 -0.55 8.40 7.90 2wgoA16 ASP 75 HA 0.04 0.37 0.49 -0.75 4.63 4.78 2wgoA16 ASP 75 HB2 0.05 0.43 0.14 -0.04 2.71 3.29 2wgoA16 ASP 75 HB3 0.03 -0.18 0.10 -0.04 2.70 2.61 2wgoA16 VAL 76 H -0.00 0.79 0.22 -0.55 8.24 8.70 2wgoA16 VAL 76 HA -0.03 0.02 0.59 -0.75 4.13 3.95 2wgoA16 VAL 76 HB -0.08 0.04 0.06 -0.04 2.12 2.10 2wgoA16 VAL 76 HG13 -0.14 -0.03 -0.16 -0.04 0.97 0.61 2wgoA16 VAL 76 HG23 -0.07 0.07 -0.04 -0.04 0.95 0.87 2wgoA16 ASP 77 H 0.01 0.08 -0.32 -0.55 8.40 7.61 2wgoA16 ASP 77 HA 0.01 0.10 0.39 -0.75 4.63 4.38 2wgoA16 ASP 77 HB2 0.00 0.27 -0.12 -0.04 2.71 2.82 2wgoA16 ASP 77 HB3 0.02 -0.14 -0.03 -0.04 2.70 2.50 2wgoA16 VAL 78 H 0.03 0.14 0.13 -0.55 8.24 7.99 2wgoA16 VAL 78 HA 0.03 0.28 0.91 -0.75 4.13 4.59 2wgoA16 VAL 78 HB 0.04 0.03 0.07 -0.04 2.12 2.21 2wgoA16 VAL 78 HG13 0.06 -0.01 0.09 -0.04 0.97 1.06 2wgoA16 VAL 78 HG23 0.05 -0.00 -0.04 -0.04 0.95 0.92 2wgoA16 PRO 79 HA 0.06 0.18 0.57 -0.51 4.44 4.74 2wgoA16 PRO 79 HB2 0.02 -0.03 0.23 -0.04 2.28 2.45 2wgoA16 PRO 79 HB3 0.02 0.07 0.12 -0.04 2.02 2.19 2wgoA16 PRO 79 HG2 0.03 0.02 0.01 -0.04 2.03 2.05 2wgoA16 PRO 79 HG3 0.02 0.07 0.08 -0.04 2.03 2.16 2wgoA16 PRO 79 HD2 0.04 0.08 0.18 -0.04 3.68 3.94 2wgoA16 PRO 79 HD3 0.03 0.24 0.23 -0.04 3.65 4.11 2wgoA16 LYS 80 H 0.10 0.42 -0.58 -0.55 8.42 7.80 2wgoA16 LYS 80 HA 0.26 0.10 0.98 -0.75 4.32 4.91 2wgoA16 LYS 80 HB2 0.08 -0.07 -0.19 -0.04 1.87 1.65 2wgoA16 LYS 80 HB3 0.09 0.07 -0.19 -0.04 1.79 1.71 2wgoA16 LYS 80 HG2 0.15 -0.02 0.08 -0.04 1.46 1.63 2wgoA16 LYS 80 HG3 0.09 0.04 -0.06 -0.04 1.46 1.50 2wgoA16 LYS 80 HD2 0.07 0.06 -0.04 -0.04 1.69 1.74 2wgoA16 LYS 80 HD3 0.06 0.00 -0.01 -0.04 1.68 1.70 2wgoA16 LYS 80 HE2 0.05 0.00 -0.05 -0.04 2.99 2.95 2wgoA16 LYS 80 HE3 0.05 -0.05 -0.07 -0.04 2.99 2.89 2wgoA16 MET 81 H 0.25 0.15 0.11 -0.55 8.47 8.44 2wgoA16 MET 81 HA -0.13 -0.19 0.83 -0.75 4.52 4.27 2wgoA16 MET 81 HB2 -1.33 -0.02 0.07 -0.04 2.15 0.83 2wgoA16 MET 81 HB3 -0.42 0.04 0.13 -0.04 2.03 1.73 2wgoA16 MET 81 HG2 -0.19 0.13 -0.13 -0.04 2.63 2.40 2wgoA16 MET 81 HG3 -0.37 -0.07 -0.18 -0.04 2.56 1.90 2wgoA16 MET 81 HE3 0.04 -0.00 -0.08 -0.04 2.10 2.01 2wgoA16 VAL 82 H 0.01 -0.07 0.43 -0.55 8.24 8.05 2wgoA16 VAL 82 HA 0.06 0.15 0.45 -0.75 4.13 4.04 2wgoA16 VAL 82 HB 0.11 0.07 0.17 -0.04 2.12 2.43 2wgoA16 VAL 82 HG13 0.07 -0.01 0.05 -0.04 0.97 1.04 2wgoA16 VAL 82 HG23 0.08 -0.02 0.02 -0.04 0.95 0.98 2wgoA16 GLY 83 H -0.03 0.53 0.19 -0.55 8.43 8.58 2wgoA16 GLY 83 HA2 0.12 -0.16 0.23 -0.51 4.01 3.69 2wgoA16 GLY 83 HA3 0.05 0.29 0.96 -0.51 4.01 4.80 2wgoA16 ARG 84 H -1.87 0.22 -0.00 -0.55 8.46 6.26 2wgoA16 ARG 84 HA -0.40 -0.14 0.70 -0.75 4.34 3.74 2wgoA16 ARG 84 HB2 -0.26 0.09 0.07 -0.04 1.90 1.76 2wgoA16 ARG 84 HB3 -0.51 -0.01 -0.02 -0.04 1.80 1.22 2wgoA16 ARG 84 HG2 0.24 -0.01 -0.09 -0.04 1.67 1.77 2wgoA16 ARG 84 HG3 0.04 0.26 -0.36 -0.04 1.67 1.57 2wgoA16 ARG 84 HD2 0.38 0.04 -0.11 -0.04 3.22 3.48 2wgoA16 ARG 84 HD3 0.33 0.04 -0.16 -0.04 3.22 3.38 2wgoA16 LYS 85 H -0.31 0.59 -0.10 -0.55 8.42 8.04 2wgoA16 LYS 85 HA 0.14 0.12 0.17 -0.75 4.32 3.99 2wgoA16 LYS 85 HB2 0.19 -0.02 0.09 -0.04 1.87 2.09 2wgoA16 LYS 85 HB3 0.05 0.02 0.21 -0.04 1.79 2.03 2wgoA16 LYS 85 HG2 0.07 0.04 -0.01 -0.04 1.46 1.52 2wgoA16 LYS 85 HG3 0.07 -0.03 0.00 -0.04 1.46 1.46 2wgoA16 LYS 85 HD2 0.33 0.01 -0.12 -0.04 1.69 1.87 2wgoA16 LYS 85 HD3 0.38 -0.05 -0.06 -0.04 1.68 1.91 2wgoA16 LYS 85 HE2 0.04 -0.02 -0.07 -0.04 2.99 2.90 2wgoA16 LYS 85 HE3 0.04 0.09 -0.07 -0.04 2.99 3.02 2wgoA16 CYS 86 H -0.20 0.94 0.31 -0.55 8.50 9.00 2wgoA16 CYS 86 HA -0.08 0.30 1.14 -0.75 4.58 5.18 2wgoA16 CYS 86 HB2 -0.09 -0.04 0.07 -0.04 2.97 2.87 2wgoA16 CYS 86 HB3 -0.17 0.11 0.02 -0.04 2.97 2.89 2wgoA16 ARG 87 H -0.00 0.27 0.07 -0.55 8.46 8.25 2wgoA16 ARG 87 HA 0.06 0.39 0.70 -0.75 4.34 4.73 2wgoA16 ARG 87 HB2 0.01 -0.01 0.01 -0.04 1.90 1.88 2wgoA16 ARG 87 HB3 0.01 0.05 0.10 -0.04 1.80 1.93 2wgoA16 ARG 87 HG2 0.08 -0.08 -0.29 -0.04 1.67 1.35 2wgoA16 ARG 87 HG3 0.03 0.03 -0.07 -0.04 1.67 1.62 2wgoA16 ARG 87 HD2 0.04 0.09 0.01 -0.04 3.22 3.32 2wgoA16 ARG 87 HD3 0.22 0.05 -0.42 -0.04 3.22 3.03 2wgoA16 LYS 88 H -0.01 0.06 -0.17 -0.55 8.42 7.74 2wgoA16 LYS 88 HA -0.00 0.16 0.69 -0.75 4.32 4.41 2wgoA16 LYS 88 HB2 -0.02 -0.01 0.02 -0.04 1.87 1.82 2wgoA16 LYS 88 HB3 -0.01 0.05 0.11 -0.04 1.79 1.90 2wgoA16 LYS 88 HG2 -0.02 0.03 0.14 -0.04 1.46 1.56 2wgoA16 LYS 88 HG3 -0.02 -0.37 0.25 -0.04 1.46 1.28 2wgoA16 LYS 88 HD2 -0.01 0.04 0.04 -0.04 1.69 1.72 2wgoA16 LYS 88 HD3 -0.01 0.11 0.06 -0.04 1.68 1.80 2wgoA16 LYS 88 HE2 -0.02 0.02 0.10 -0.04 2.99 3.05 2wgoA16 LYS 88 HE3 -0.01 0.05 0.01 -0.04 2.99 3.01 2wgoA16 ASP 89 H 0.02 0.03 -0.47 -0.55 8.40 7.43 2wgoA16 ASP 89 HA 0.02 0.20 0.72 -0.75 4.63 4.82 2wgoA16 ASP 89 HB2 0.04 -0.04 -0.03 -0.04 2.71 2.63 2wgoA16 ASP 89 HB3 0.07 0.15 0.14 -0.04 2.70 3.03 2wgoA16 ASP 90 H 0.05 0.08 0.13 -0.55 8.40 8.11 2wgoA16 ASP 90 HA 0.01 0.06 0.43 -0.75 4.63 4.37 2wgoA16 ASP 90 HB2 0.03 0.03 0.16 -0.04 2.71 2.88 2wgoA16 ASP 90 HB3 0.05 0.02 0.14 -0.04 2.70 2.87 2wgoA16 ASP 91 H -0.02 0.11 0.17 -0.55 8.40 8.12 2wgoA16 ASP 91 HA -0.03 0.20 0.78 -0.75 4.63 4.82 2wgoA16 ASP 91 HB2 -0.01 0.17 0.00 -0.04 2.71 2.83 2wgoA16 ASP 91 HB3 -0.02 -0.02 0.11 -0.04 2.70 2.72 2wgoA16 ASP 92 H -0.07 0.11 -0.13 -0.55 8.40 7.77 2wgoA16 ASP 92 HA -0.12 0.23 1.00 -0.75 4.63 4.99 2wgoA16 ASP 92 HB2 -0.05 0.03 -0.08 -0.04 2.71 2.56 2wgoA16 ASP 92 HB3 -0.05 -0.04 0.09 -0.04 2.70 2.66 2wgoA16 ASP 93 H -0.18 0.36 0.13 -0.55 8.40 8.16 2wgoA16 ASP 93 HA -0.11 0.18 0.56 -0.75 4.63 4.50 2wgoA16 ASP 93 HB2 -0.54 0.14 -0.34 -0.04 2.71 1.93 2wgoA16 ASP 93 HB3 -0.56 -0.12 -0.17 -0.04 2.70 1.80 2wgoA16 ASP 94 H -0.05 0.11 0.15 -0.55 8.40 8.05 2wgoA16 ASP 94 HA -0.06 0.28 0.91 -0.75 4.63 5.01 2wgoA16 ASP 94 HB2 -0.02 0.05 0.11 -0.04 2.71 2.82 2wgoA16 ASP 94 HB3 -0.02 -0.01 0.02 -0.04 2.70 2.65 2wgoA16 GLY 95 H -0.03 -0.11 -0.01 -0.55 8.43 7.73 2wgoA16 GLY 95 HA2 0.04 -0.03 0.26 -0.51 4.01 3.76 2wgoA16 GLY 95 HA3 -0.07 0.26 0.78 -0.51 4.01 4.46 2wgoA16 TYR 96 H 0.32 0.05 -0.08 -0.55 8.29 8.03 2wgoA16 TYR 96 HA -0.02 0.22 0.36 -0.75 4.56 4.37 2wgoA16 TYR 96 HB2 0.07 0.09 -0.04 -0.04 3.06 3.15 2wgoA16 TYR 96 HB3 -0.00 -0.07 -0.03 -0.04 2.98 2.83 2wgoA16 TYR 96 HD2 -0.00 0.02 -0.05 -0.04 7.15 7.07 2wgoA16 TYR 96 HE2 0.00 0.14 -0.01 -0.04 6.85 6.93