============================================================================= 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 5.285 -7.118 7.181 -99.200 -91.000 PHE 31 1.000 5.410 3.086 4.466 -99.200 -91.000 TYR 39 0.840 -1.809 8.633 -5.285 -99.200 -91.000 PHE 57 1.000 10.842 -3.646 -6.702 -99.200 -91.000 TYR 58 0.840 7.341 -4.347 2.635 -99.200 -91.000 TYR 59 0.840 5.407 -6.664 -5.364 -99.200 -91.000 PHE 72 1.000 -1.975 1.617 -1.458 -99.200 -91.000 TYR 98 0.840 1.843 -1.835 -10.038 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wgoA12 GLY -1 HA2 -0.01 -0.05 0.17 -0.51 4.01 3.60 2wgoA12 GLY -1 HA3 -0.05 0.27 0.37 -0.51 4.01 4.08 2wgoA12 SER 0 H -0.17 0.50 -0.17 -0.55 8.46 8.08 2wgoA12 SER 0 HA -1.08 0.11 0.65 -0.75 4.49 3.41 2wgoA12 SER 0 HB2 -0.57 -0.08 -0.27 -0.04 3.95 2.98 2wgoA12 SER 0 HB3 -0.26 0.04 -0.31 -0.04 3.93 3.36 2wgoA12 LEU 1 H 0.05 0.07 0.01 -0.55 8.37 7.94 2wgoA12 LEU 1 HA 0.06 0.29 0.80 -0.75 4.35 4.75 2wgoA12 LEU 1 HB2 0.25 0.01 0.11 -0.04 1.64 1.98 2wgoA12 LEU 1 HB3 0.11 -0.06 0.16 -0.04 1.64 1.81 2wgoA12 LEU 1 HG 0.41 0.05 -0.20 -0.04 1.64 1.86 2wgoA12 LEU 1 HD13 0.07 0.01 -0.01 -0.04 0.93 0.96 2wgoA12 LEU 1 HD23 0.07 0.05 -0.19 -0.04 0.89 0.78 2wgoA12 ILE 2 H 0.10 0.22 0.08 -0.55 8.25 8.10 2wgoA12 ILE 2 HA 0.09 0.06 0.34 -0.75 4.18 3.92 2wgoA12 ILE 2 HB 0.26 -0.10 -0.51 -0.04 1.89 1.51 2wgoA12 ILE 2 HG12 0.34 -0.01 -0.03 -0.04 1.49 1.75 2wgoA12 ILE 2 HG13 0.18 0.06 0.09 -0.04 1.21 1.49 2wgoA12 ILE 2 HG23 0.26 0.02 -0.06 -0.04 0.93 1.11 2wgoA12 ILE 2 HD13 0.01 -0.00 -0.00 -0.04 0.88 0.84 2wgoA12 LEU 3 H 0.05 0.24 -0.73 -0.55 8.37 7.38 2wgoA12 LEU 3 HA 0.02 0.32 0.87 -0.75 4.35 4.80 2wgoA12 LEU 3 HB2 -0.02 -0.14 -0.06 -0.04 1.64 1.38 2wgoA12 LEU 3 HB3 -0.02 -0.13 -0.03 -0.04 1.64 1.42 2wgoA12 LEU 3 HG -0.00 -0.05 -0.23 -0.04 1.64 1.32 2wgoA12 LEU 3 HD13 -0.09 -0.02 -0.23 -0.04 0.93 0.55 2wgoA12 LEU 3 HD23 -0.01 0.06 -0.13 -0.04 0.89 0.77 2wgoA12 ASP 4 H -0.00 0.20 -0.09 -0.55 8.40 7.96 2wgoA12 ASP 4 HA 0.00 0.18 0.77 -0.75 4.63 4.83 2wgoA12 ASP 4 HB2 0.01 0.01 -0.06 -0.04 2.71 2.62 2wgoA12 ASP 4 HB3 0.00 0.02 0.10 -0.04 2.70 2.79 2wgoA12 GLY 5 H -0.01 0.18 -0.15 -0.55 8.43 7.90 2wgoA12 GLY 5 HA2 -0.01 0.07 0.42 -0.51 4.01 3.97 2wgoA12 GLY 5 HA3 -0.02 0.04 0.15 -0.51 4.01 3.67 2wgoA12 ASP 6 H -0.03 0.33 -0.14 -0.55 8.40 8.02 2wgoA12 ASP 6 HA -0.05 -0.13 0.21 -0.75 4.63 3.90 2wgoA12 ASP 6 HB2 -0.06 0.07 0.04 -0.04 2.71 2.71 2wgoA12 ASP 6 HB3 -0.04 0.28 0.26 -0.04 2.70 3.17 2wgoA12 LEU 7 H -0.03 0.08 -0.10 -0.55 8.37 7.78 2wgoA12 LEU 7 HA -0.01 0.09 0.52 -0.75 4.35 4.20 2wgoA12 LEU 7 HB2 -0.00 -0.18 0.07 -0.04 1.64 1.48 2wgoA12 LEU 7 HB3 -0.00 0.01 -0.00 -0.04 1.64 1.61 2wgoA12 LEU 7 HG -0.01 0.23 -0.58 -0.04 1.64 1.24 2wgoA12 LEU 7 HD13 -0.00 -0.04 -0.02 -0.04 0.93 0.83 2wgoA12 LEU 7 HD23 -0.01 0.01 0.10 -0.04 0.89 0.95 2wgoA12 LEU 8 H -0.02 0.11 0.00 -0.55 8.37 7.91 2wgoA12 LEU 8 HA -0.01 0.27 0.72 -0.75 4.35 4.58 2wgoA12 LEU 8 HB2 -0.05 0.01 -0.16 -0.04 1.64 1.40 2wgoA12 LEU 8 HB3 -0.03 -0.10 0.04 -0.04 1.64 1.51 2wgoA12 LEU 8 HG -0.02 -0.05 -0.57 -0.04 1.64 0.96 2wgoA12 LEU 8 HD13 -0.05 0.02 -0.07 -0.04 0.93 0.79 2wgoA12 LEU 8 HD23 -0.05 0.01 -0.13 -0.04 0.89 0.67 2wgoA12 LYS 9 H -0.01 0.07 0.04 -0.55 8.42 7.97 2wgoA12 LYS 9 HA -0.00 0.02 0.39 -0.75 4.32 3.97 2wgoA12 LYS 9 HB2 0.01 0.30 0.28 -0.04 1.87 2.42 2wgoA12 LYS 9 HB3 0.00 -0.01 0.05 -0.04 1.79 1.79 2wgoA12 LYS 9 HG2 0.00 0.01 -0.04 -0.04 1.46 1.39 2wgoA12 LYS 9 HG3 -0.00 -0.16 -0.34 -0.04 1.46 0.92 2wgoA12 LYS 9 HD2 0.01 -0.00 -0.05 -0.04 1.69 1.60 2wgoA12 LYS 9 HD3 0.00 -0.00 -0.09 -0.04 1.68 1.54 2wgoA12 LYS 9 HE2 0.01 -0.06 -0.35 -0.04 2.99 2.54 2wgoA12 LYS 9 HE3 0.01 0.14 -0.09 -0.04 2.99 3.02 2wgoA12 ASP 10 H 0.01 0.66 0.11 -0.55 8.40 8.63 2wgoA12 ASP 10 HA -0.00 0.12 0.95 -0.75 4.63 4.95 2wgoA12 ASP 10 HB2 0.00 0.02 -0.04 -0.04 2.71 2.66 2wgoA12 ASP 10 HB3 0.01 0.05 0.09 -0.04 2.70 2.81 2wgoA12 LYS 11 H -0.00 0.07 0.16 -0.55 8.42 8.09 2wgoA12 LYS 11 HA 0.00 0.22 0.73 -0.75 4.32 4.51 2wgoA12 LYS 11 HB2 -0.04 -0.05 0.05 -0.04 1.87 1.79 2wgoA12 LYS 11 HB3 -0.03 0.08 -0.34 -0.04 1.79 1.46 2wgoA12 LYS 11 HG2 -0.01 -0.01 -0.12 -0.04 1.46 1.28 2wgoA12 LYS 11 HG3 -0.00 0.02 -0.08 -0.04 1.46 1.36 2wgoA12 LYS 11 HD2 0.01 0.11 -0.37 -0.04 1.69 1.40 2wgoA12 LYS 11 HD3 0.01 -0.56 0.01 -0.04 1.68 1.10 2wgoA12 LYS 11 HE2 0.01 0.02 -0.07 -0.04 2.99 2.91 2wgoA12 LYS 11 HE3 0.01 0.04 -0.11 -0.04 2.99 2.89 2wgoA12 LEU 12 H -0.01 0.02 0.14 -0.55 8.37 7.98 2wgoA12 LEU 12 HA 0.01 0.22 0.85 -0.75 4.35 4.67 2wgoA12 LEU 12 HB2 0.00 0.09 0.00 -0.04 1.64 1.70 2wgoA12 LEU 12 HB3 0.01 -0.02 0.00 -0.04 1.64 1.59 2wgoA12 LEU 12 HG -0.01 0.01 0.14 -0.04 1.64 1.75 2wgoA12 LEU 12 HD13 -0.00 0.02 -0.03 -0.04 0.93 0.88 2wgoA12 LEU 12 HD23 -0.00 -0.08 0.11 -0.04 0.89 0.88 2wgoA12 LYS 13 H -0.00 0.28 0.24 -0.55 8.42 8.38 2wgoA12 LYS 13 HA -0.02 0.13 0.64 -0.75 4.32 4.31 2wgoA12 LYS 13 HB2 -0.08 -0.02 -0.15 -0.04 1.87 1.57 2wgoA12 LYS 13 HB3 -0.05 0.08 -0.03 -0.04 1.79 1.75 2wgoA12 LYS 13 HG2 -0.03 -0.14 0.15 -0.04 1.46 1.40 2wgoA12 LYS 13 HG3 -0.06 0.01 0.09 -0.04 1.46 1.47 2wgoA12 LYS 13 HD2 -0.14 -0.05 0.00 -0.04 1.69 1.45 2wgoA12 LYS 13 HD3 -0.06 0.08 -0.02 -0.04 1.68 1.63 2wgoA12 LYS 13 HE2 -0.04 0.04 0.03 -0.04 2.99 2.99 2wgoA12 LYS 13 HE3 -0.06 -0.00 0.03 -0.04 2.99 2.92 2wgoA12 LEU 14 H -0.02 0.06 0.10 -0.55 8.37 7.97 2wgoA12 LEU 14 HA -0.00 0.05 0.44 -0.75 4.35 4.09 2wgoA12 LEU 14 HB2 -0.01 0.02 0.05 -0.04 1.64 1.65 2wgoA12 LEU 14 HB3 -0.00 0.07 0.12 -0.04 1.64 1.79 2wgoA12 LEU 14 HG -0.01 -0.08 0.11 -0.04 1.64 1.61 2wgoA12 LEU 14 HD13 -0.01 0.00 0.04 -0.04 0.93 0.93 2wgoA12 LEU 14 HD23 -0.00 0.00 0.03 -0.04 0.89 0.88 2wgoA12 PRO 15 HA 0.02 -0.04 0.39 -0.51 4.44 4.30 2wgoA12 PRO 15 HB2 0.01 0.04 0.06 -0.04 2.28 2.35 2wgoA12 PRO 15 HB3 0.01 0.01 0.10 -0.04 2.02 2.09 2wgoA12 PRO 15 HG2 0.00 0.03 0.10 -0.04 2.03 2.13 2wgoA12 PRO 15 HG3 0.01 0.04 0.12 -0.04 2.03 2.16 2wgoA12 PRO 15 HD2 0.00 0.08 0.21 -0.04 3.68 3.93 2wgoA12 PRO 15 HD3 0.00 0.11 0.22 -0.04 3.65 3.95 2wgoA12 VAL 16 H 0.03 0.02 0.17 -0.55 8.24 7.91 2wgoA12 VAL 16 HA 0.06 0.07 0.52 -0.75 4.13 4.02 2wgoA12 VAL 16 HB 0.04 -0.06 0.10 -0.04 2.12 2.16 2wgoA12 VAL 16 HG13 0.02 -0.01 -0.09 -0.04 0.97 0.85 2wgoA12 VAL 16 HG23 0.05 -0.01 0.06 -0.04 0.95 1.01 2wgoA12 ILE 17 H 0.07 0.68 0.34 -0.55 8.25 8.79 2wgoA12 ILE 17 HA -0.01 0.12 0.50 -0.75 4.18 4.04 2wgoA12 ILE 17 HB 0.10 -0.07 -0.16 -0.04 1.89 1.71 2wgoA12 ILE 17 HG12 -0.03 0.06 -0.06 -0.04 1.49 1.42 2wgoA12 ILE 17 HG13 0.05 0.06 0.09 -0.04 1.21 1.37 2wgoA12 ILE 17 HG23 -0.24 -0.01 0.02 -0.04 0.93 0.65 2wgoA12 ILE 17 HD13 0.02 -0.02 -0.11 -0.04 0.88 0.72 2wgoA12 ASP 18 H -0.01 0.12 0.15 -0.55 8.40 8.11 2wgoA12 ASP 18 HA 0.04 0.14 0.39 -0.75 4.63 4.45 2wgoA12 ASP 18 HB2 0.09 -0.09 0.15 -0.04 2.71 2.83 2wgoA12 ASP 18 HB3 0.05 -0.05 0.12 -0.04 2.70 2.78 2wgoA12 ASN 19 H 0.05 0.27 0.22 -0.55 8.53 8.51 2wgoA12 ASN 19 HA 0.07 0.08 0.44 -0.75 4.76 4.60 2wgoA12 ASN 19 HB2 0.03 0.03 0.10 -0.04 2.88 3.01 2wgoA12 ASN 19 HB3 0.04 0.16 0.10 -0.04 2.79 3.05 2wgoA12 ASN 19 HD21 0.02 0.08 0.03 -0.04 7.03 7.12 2wgoA12 ASN 19 HD22 0.01 0.01 -0.01 -0.04 7.74 7.71 2wgoA12 LEU 20 H 0.05 0.08 -0.29 -0.55 8.37 7.67 2wgoA12 LEU 20 HA 0.00 0.16 0.51 -0.75 4.35 4.26 2wgoA12 LEU 20 HB2 0.02 0.07 0.07 -0.04 1.64 1.76 2wgoA12 LEU 20 HB3 0.05 -0.03 0.04 -0.04 1.64 1.66 2wgoA12 LEU 20 HG 0.03 -0.01 -0.24 -0.04 1.64 1.38 2wgoA12 LEU 20 HD13 -0.02 0.00 0.03 -0.04 0.93 0.91 2wgoA12 LEU 20 HD23 0.02 0.02 -0.02 -0.04 0.89 0.86 2wgoA12 PHE 21 H 0.17 0.27 -0.37 -0.55 8.34 7.86 2wgoA12 PHE 21 HA -0.05 0.10 0.42 -0.75 4.62 4.34 2wgoA12 PHE 21 HB2 -0.00 -0.06 0.09 -0.04 3.15 3.14 2wgoA12 PHE 21 HB3 0.00 0.15 0.02 -0.04 3.06 3.20 2wgoA12 PHE 21 HD2 0.01 -0.01 -0.11 -0.04 7.28 7.14 2wgoA12 PHE 21 HE2 0.23 0.02 -0.06 -0.04 7.38 7.54 2wgoA12 PHE 21 HZ 0.19 0.05 -0.04 -0.04 7.32 7.49 2wgoA12 GLY 22 H 0.10 0.32 -0.21 -0.55 8.43 8.10 2wgoA12 GLY 22 HA2 0.01 0.08 0.26 -0.51 4.01 3.85 2wgoA12 GLY 22 HA3 -0.15 0.06 0.53 -0.51 4.01 3.93 2wgoA12 LYS 23 H -0.05 0.29 -0.42 -0.55 8.42 7.69 2wgoA12 LYS 23 HA -0.10 0.06 0.42 -0.75 4.32 3.95 2wgoA12 LYS 23 HB2 -0.03 0.21 0.21 -0.04 1.87 2.22 2wgoA12 LYS 23 HB3 -0.06 0.07 0.07 -0.04 1.79 1.83 2wgoA12 LYS 23 HG2 -0.04 -0.02 -0.02 -0.04 1.46 1.34 2wgoA12 LYS 23 HG3 -0.07 -0.05 -0.04 -0.04 1.46 1.25 2wgoA12 LYS 23 HD2 -0.06 -0.04 0.01 -0.04 1.69 1.57 2wgoA12 LYS 23 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.61 2wgoA12 LYS 23 HE2 -0.02 -0.06 -0.01 -0.04 2.99 2.86 2wgoA12 LYS 23 HE3 -0.04 -0.09 -0.07 -0.04 2.99 2.74 2wgoA12 GLU 24 H -0.16 0.60 -0.20 -0.55 8.60 8.30 2wgoA12 GLU 24 HA -0.20 0.03 0.44 -0.75 4.29 3.80 2wgoA12 GLU 24 HB2 -0.32 0.15 0.24 -0.04 2.09 2.12 2wgoA12 GLU 24 HB3 -0.37 -0.02 -0.02 -0.04 1.99 1.53 2wgoA12 GLU 24 HG2 -0.10 0.03 0.05 -0.04 2.34 2.27 2wgoA12 GLU 24 HG3 -0.11 -0.04 0.02 -0.04 2.34 2.17 2wgoA12 LEU 25 H -0.42 0.40 -0.26 -0.55 8.37 7.55 2wgoA12 LEU 25 HA -0.77 0.01 0.42 -0.75 4.35 3.25 2wgoA12 LEU 25 HB2 -0.26 0.17 0.23 -0.04 1.64 1.73 2wgoA12 LEU 25 HB3 -0.12 -0.06 0.03 -0.04 1.64 1.45 2wgoA12 LEU 25 HG -0.67 0.35 0.19 -0.04 1.64 1.46 2wgoA12 LEU 25 HD13 -0.55 -0.03 0.02 -0.04 0.93 0.33 2wgoA12 LEU 25 HD23 -0.69 -0.02 -0.01 -0.04 0.89 0.13 2wgoA12 LEU 26 H -0.25 0.69 0.00 -0.55 8.37 8.27 2wgoA12 LEU 26 HA -0.21 -0.03 0.25 -0.75 4.35 3.60 2wgoA12 LEU 26 HB2 -0.19 0.13 0.13 -0.04 1.64 1.67 2wgoA12 LEU 26 HB3 -0.22 -0.07 -0.02 -0.04 1.64 1.29 2wgoA12 LEU 26 HG -0.30 -0.01 0.04 -0.04 1.64 1.33 2wgoA12 LEU 26 HD13 -0.17 0.01 -0.08 -0.04 0.93 0.64 2wgoA12 LEU 26 HD23 -1.10 -0.02 -0.05 -0.04 0.89 -0.32 2wgoA12 ASP 27 H -0.26 0.54 -0.56 -0.55 8.40 7.57 2wgoA12 ASP 27 HA -0.13 -0.03 0.52 -0.75 4.63 4.24 2wgoA12 ASP 27 HB2 -0.14 0.05 0.08 -0.04 2.71 2.66 2wgoA12 ASP 27 HB3 -0.20 0.13 0.21 -0.04 2.70 2.79 2wgoA12 LYS 28 H -0.43 0.58 0.04 -0.55 8.42 8.06 2wgoA12 LYS 28 HA -0.17 0.05 0.45 -0.75 4.32 3.90 2wgoA12 LYS 28 HB2 -1.00 0.02 0.15 -0.04 1.87 1.01 2wgoA12 LYS 28 HB3 -0.24 -0.03 0.11 -0.04 1.79 1.59 2wgoA12 LYS 28 HG2 -0.21 -0.05 0.06 -0.04 1.46 1.21 2wgoA12 LYS 28 HG3 -0.39 0.45 0.22 -0.04 1.46 1.70 2wgoA12 LYS 28 HD2 -0.38 -0.06 0.00 -0.04 1.69 1.21 2wgoA12 LYS 28 HD3 -0.16 -0.03 0.02 -0.04 1.68 1.47 2wgoA12 LYS 28 HE2 -0.17 -0.00 0.01 -0.04 2.99 2.79 2wgoA12 LYS 28 HE3 -0.28 -0.02 -0.09 -0.04 2.99 2.56 2wgoA12 PHE 29 H -0.47 0.57 -0.14 -0.55 8.34 7.76 2wgoA12 PHE 29 HA -0.04 0.27 0.66 -0.75 4.62 4.76 2wgoA12 PHE 29 HB2 -0.10 -0.00 -0.08 -0.04 3.15 2.92 2wgoA12 PHE 29 HB3 -0.03 -0.04 0.05 -0.04 3.06 2.99 2wgoA12 PHE 29 HD2 -0.07 0.12 -0.21 -0.04 7.28 7.08 2wgoA12 PHE 29 HE2 -0.09 0.01 -0.01 -0.04 7.38 7.25 2wgoA12 PHE 29 HZ -0.06 -0.02 -0.07 -0.04 7.32 7.12 2wgoA12 GLN 30 H -0.06 0.32 -0.65 -0.55 8.47 7.54 2wgoA12 GLN 30 HA -0.03 -0.03 0.45 -0.75 4.36 4.00 2wgoA12 GLN 30 HB2 -0.08 0.28 0.33 -0.04 2.15 2.64 2wgoA12 GLN 30 HB3 -0.04 0.11 0.18 -0.04 2.02 2.23 2wgoA12 GLN 30 HG2 -0.01 0.02 -0.14 -0.04 2.40 2.23 2wgoA12 GLN 30 HG3 -0.03 -0.12 0.12 -0.04 2.39 2.32 2wgoA12 GLN 30 HE21 -0.05 0.22 0.12 -0.04 6.97 7.21 2wgoA12 GLN 30 HE22 -0.04 -0.04 0.04 -0.04 7.69 7.60 2wgoA12 ASP 31 H 0.02 0.31 -0.25 -0.55 8.40 7.93 2wgoA12 ASP 31 HA 0.01 0.06 0.31 -0.75 4.63 4.26 2wgoA12 ASP 31 HB2 0.01 0.01 0.10 -0.04 2.71 2.79 2wgoA12 ASP 31 HB3 0.03 0.11 0.05 -0.04 2.70 2.85 2wgoA12 ASP 32 H 0.07 0.27 -0.58 -0.55 8.40 7.61 2wgoA12 ASP 32 HA 0.03 0.17 0.80 -0.75 4.63 4.87 2wgoA12 ASP 32 HB2 0.05 0.15 0.06 -0.04 2.71 2.92 2wgoA12 ASP 32 HB3 0.07 0.00 0.09 -0.04 2.70 2.83 2wgoA12 ILE 33 H 0.09 0.65 0.14 -0.55 8.25 8.58 2wgoA12 ILE 33 HA 0.27 0.07 0.54 -0.75 4.18 4.30 2wgoA12 ILE 33 HB 0.05 0.09 0.14 -0.04 1.89 2.12 2wgoA12 ILE 33 HG12 0.32 -0.02 -0.00 -0.04 1.49 1.75 2wgoA12 ILE 33 HG13 0.15 0.04 0.03 -0.04 1.21 1.39 2wgoA12 ILE 33 HG23 0.23 -0.03 -0.09 -0.04 0.93 1.00 2wgoA12 ILE 33 HD13 -0.23 -0.02 -0.14 -0.04 0.88 0.46 2wgoA12 LYS 34 H 0.06 0.64 -0.11 -0.55 8.42 8.45 2wgoA12 LYS 34 HA 0.08 -0.38 0.70 -0.75 4.32 3.97 2wgoA12 LYS 34 HB2 0.03 0.13 0.18 -0.04 1.87 2.17 2wgoA12 LYS 34 HB3 0.03 0.01 0.03 -0.04 1.79 1.81 2wgoA12 LYS 34 HG2 0.02 -0.00 -0.07 -0.04 1.46 1.37 2wgoA12 LYS 34 HG3 0.04 -0.01 -0.09 -0.04 1.46 1.36 2wgoA12 LYS 34 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 2wgoA12 LYS 34 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.58 2wgoA12 LYS 34 HE2 0.01 -0.06 -0.05 -0.04 2.99 2.85 2wgoA12 LYS 34 HE3 0.01 0.01 -0.07 -0.04 2.99 2.90 2wgoA12 ASP 35 H 0.03 0.12 -0.49 -0.55 8.40 7.51 2wgoA12 ASP 35 HA -0.00 0.07 0.58 -0.75 4.63 4.52 2wgoA12 ASP 35 HB2 0.00 0.16 0.25 -0.04 2.71 3.08 2wgoA12 ASP 35 HB3 -0.00 0.03 0.30 -0.04 2.70 2.98 2wgoA12 LYS 36 H -0.03 0.65 -0.03 -0.55 8.42 8.45 2wgoA12 LYS 36 HA -0.20 0.06 0.38 -0.75 4.32 3.80 2wgoA12 LYS 36 HB2 -0.18 0.06 0.20 -0.04 1.87 1.92 2wgoA12 LYS 36 HB3 -0.84 -0.04 0.01 -0.04 1.79 0.88 2wgoA12 LYS 36 HG2 -0.18 -0.03 0.04 -0.04 1.46 1.25 2wgoA12 LYS 36 HG3 -0.09 0.00 0.05 -0.04 1.46 1.38 2wgoA12 LYS 36 HD2 -0.00 0.03 -0.03 -0.04 1.69 1.64 2wgoA12 LYS 36 HD3 -0.06 -0.03 -0.00 -0.04 1.68 1.54 2wgoA12 LYS 36 HE2 -0.00 -0.06 -0.01 -0.04 2.99 2.88 2wgoA12 LYS 36 HE3 -0.04 -0.02 -0.00 -0.04 2.99 2.89 2wgoA12 TYR 37 H 0.05 0.29 -0.14 -0.55 8.29 7.94 2wgoA12 TYR 37 HA 0.03 0.20 0.86 -0.75 4.56 4.89 2wgoA12 TYR 37 HB2 0.07 0.06 0.07 -0.04 3.06 3.22 2wgoA12 TYR 37 HB3 0.04 -0.05 0.01 -0.04 2.98 2.94 2wgoA12 TYR 37 HD2 0.06 0.02 0.04 -0.04 7.15 7.22 2wgoA12 TYR 37 HE2 0.04 -0.03 -0.00 -0.04 6.85 6.82 2wgoA12 GLY 38 H 0.10 0.01 0.01 -0.55 8.43 8.00 2wgoA12 GLY 38 HA2 0.06 0.09 0.67 -0.51 4.01 4.33 2wgoA12 GLY 38 HA3 0.05 0.23 0.45 -0.51 4.01 4.23 2wgoA12 VAL 39 H 0.12 0.10 0.02 -0.55 8.24 7.93 2wgoA12 VAL 39 HA 0.07 0.19 0.69 -0.75 4.13 4.33 2wgoA12 VAL 39 HB 0.12 -0.06 -0.17 -0.04 2.12 1.97 2wgoA12 VAL 39 HG13 0.11 -0.00 -0.15 -0.04 0.97 0.89 2wgoA12 VAL 39 HG23 0.18 0.03 -0.18 -0.04 0.95 0.93 2wgoA12 ASP 40 H 0.04 0.23 0.10 -0.55 8.40 8.23 2wgoA12 ASP 40 HA 0.01 0.21 0.94 -0.75 4.63 5.03 2wgoA12 ASP 40 HB2 0.01 0.14 -0.01 -0.04 2.71 2.81 2wgoA12 ASP 40 HB3 0.01 0.01 0.16 -0.04 2.70 2.84 2wgoA12 THR 41 H -0.03 0.28 0.08 -0.55 8.28 8.07 2wgoA12 THR 41 HA -0.04 0.08 0.27 -0.75 4.39 3.95 2wgoA12 THR 41 HB -0.12 0.02 -0.01 -0.04 4.32 4.17 2wgoA12 THR 41 HG23 -0.16 0.06 -0.03 -0.04 1.22 1.04 2wgoA12 LYS 42 H -0.02 0.03 -0.35 -0.55 8.42 7.52 2wgoA12 LYS 42 HA -0.02 0.14 0.46 -0.75 4.32 4.14 2wgoA12 LYS 42 HB2 -0.01 0.02 -0.08 -0.04 1.87 1.76 2wgoA12 LYS 42 HB3 -0.01 0.04 0.05 -0.04 1.79 1.83 2wgoA12 LYS 42 HG2 -0.03 0.04 -0.02 -0.04 1.46 1.42 2wgoA12 LYS 42 HG3 -0.02 -0.14 0.02 -0.04 1.46 1.28 2wgoA12 LYS 42 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.63 2wgoA12 LYS 42 HD3 -0.01 0.03 -0.01 -0.04 1.68 1.64 2wgoA12 LYS 42 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.96 2wgoA12 LYS 42 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.94 2wgoA12 ASP 43 H 0.00 0.16 -0.41 -0.55 8.40 7.61 2wgoA12 ASP 43 HA 0.01 0.15 0.60 -0.75 4.63 4.63 2wgoA12 ASP 43 HB2 0.01 -0.06 0.01 -0.04 2.71 2.63 2wgoA12 ASP 43 HB3 0.02 0.11 0.06 -0.04 2.70 2.85 2wgoA12 LEU 44 H 0.01 0.04 -0.16 -0.55 8.37 7.71 2wgoA12 LEU 44 HA 0.06 0.20 0.39 -0.75 4.35 4.24 2wgoA12 LEU 44 HB2 0.00 0.12 0.11 -0.04 1.64 1.83 2wgoA12 LEU 44 HB3 0.10 -0.05 -0.14 -0.04 1.64 1.50 2wgoA12 LEU 44 HG 0.03 0.11 -0.06 -0.04 1.64 1.69 2wgoA12 LEU 44 HD13 0.01 -0.02 -0.13 -0.04 0.93 0.75 2wgoA12 LEU 44 HD23 0.14 -0.00 -0.13 -0.04 0.89 0.86 2wgoA12 LYS 45 H 0.04 0.38 0.33 -0.55 8.42 8.61 2wgoA12 LYS 45 HA 0.02 0.14 0.65 -0.75 4.32 4.38 2wgoA12 LYS 45 HB2 0.02 0.12 0.12 -0.04 1.87 2.09 2wgoA12 LYS 45 HB3 0.03 -0.11 0.30 -0.04 1.79 1.96 2wgoA12 LYS 45 HG2 0.03 -0.07 -0.26 -0.04 1.46 1.12 2wgoA12 LYS 45 HG3 0.02 0.05 -0.06 -0.04 1.46 1.43 2wgoA12 LYS 45 HD2 0.02 0.04 0.01 -0.04 1.69 1.71 2wgoA12 LYS 45 HD3 0.02 -0.06 0.02 -0.04 1.68 1.62 2wgoA12 LYS 45 HE2 0.02 -0.03 -0.06 -0.04 2.99 2.88 2wgoA12 LYS 45 HE3 0.02 0.03 -0.04 -0.04 2.99 2.95 2wgoA12 ILE 46 H 0.03 0.26 0.12 -0.55 8.25 8.12 2wgoA12 ILE 46 HA 0.07 0.05 0.48 -0.75 4.18 4.03 2wgoA12 ILE 46 HB 0.03 -0.03 0.14 -0.04 1.89 1.99 2wgoA12 ILE 46 HG12 0.05 -0.02 -0.20 -0.04 1.49 1.28 2wgoA12 ILE 46 HG13 0.02 0.19 -0.02 -0.04 1.21 1.35 2wgoA12 ILE 46 HG23 0.07 -0.02 -0.27 -0.04 0.93 0.67 2wgoA12 ILE 46 HD13 -0.01 0.02 -0.18 -0.04 0.88 0.67 2wgoA12 LEU 47 H 0.07 0.64 0.52 -0.55 8.37 9.05 2wgoA12 LEU 47 HA 0.04 0.08 0.48 -0.75 4.35 4.19 2wgoA12 LEU 47 HB2 0.05 -0.01 0.02 -0.04 1.64 1.66 2wgoA12 LEU 47 HB3 0.03 -0.02 0.01 -0.04 1.64 1.62 2wgoA12 LEU 47 HG 0.05 0.03 -0.04 -0.04 1.64 1.64 2wgoA12 LEU 47 HD13 0.03 -0.01 -0.24 -0.04 0.93 0.67 2wgoA12 LEU 47 HD23 0.03 -0.03 -0.11 -0.04 0.89 0.74 2wgoA12 LYS 48 H 0.08 0.39 0.12 -0.55 8.42 8.45 2wgoA12 LYS 48 HA 0.06 0.16 0.80 -0.75 4.32 4.58 2wgoA12 LYS 48 HB2 0.05 0.05 -0.31 -0.04 1.87 1.62 2wgoA12 LYS 48 HB3 0.07 -0.08 0.06 -0.04 1.79 1.80 2wgoA12 LYS 48 HG2 0.07 0.00 -0.15 -0.04 1.46 1.34 2wgoA12 LYS 48 HG3 0.05 0.07 0.07 -0.04 1.46 1.61 2wgoA12 LYS 48 HD2 0.03 0.03 -0.05 -0.04 1.69 1.66 2wgoA12 LYS 48 HD3 0.04 -0.03 -0.07 -0.04 1.68 1.58 2wgoA12 LYS 48 HE2 0.04 -0.07 0.01 -0.04 2.99 2.92 2wgoA12 LYS 48 HE3 0.03 0.04 0.01 -0.04 2.99 3.02 2wgoA12 THR 49 H 0.09 0.32 0.11 -0.55 8.28 8.25 2wgoA12 THR 49 HA 0.16 0.19 1.07 -0.75 4.39 5.06 2wgoA12 THR 49 HB 0.14 0.18 -0.17 -0.04 4.32 4.43 2wgoA12 THR 49 HG23 0.27 -0.03 -0.13 -0.04 1.22 1.29 2wgoA12 SER 50 H 0.25 0.55 0.30 -0.55 8.46 9.01 2wgoA12 SER 50 HA 0.17 0.07 0.45 -0.75 4.49 4.43 2wgoA12 SER 50 HB2 0.22 0.03 -0.02 -0.04 3.95 4.13 2wgoA12 SER 50 HB3 0.16 0.04 0.20 -0.04 3.93 4.29 2wgoA12 GLU 51 H 0.18 0.33 0.27 -0.55 8.60 8.83 2wgoA12 GLU 51 HA 0.14 0.09 0.40 -0.75 4.29 4.17 2wgoA12 GLU 51 HB2 -0.27 0.15 0.07 -0.04 2.09 1.99 2wgoA12 GLU 51 HB3 0.24 -0.02 -0.00 -0.04 1.99 2.17 2wgoA12 GLU 51 HG2 0.11 -0.04 -0.07 -0.04 2.34 2.30 2wgoA12 GLU 51 HG3 0.02 0.04 -0.22 -0.04 2.34 2.14 2wgoA12 ASP 52 H 0.03 0.80 0.08 -0.55 8.40 8.76 2wgoA12 ASP 52 HA 0.08 0.11 0.53 -0.75 4.63 4.59 2wgoA12 ASP 52 HB2 0.18 0.09 -0.03 -0.04 2.71 2.91 2wgoA12 ASP 52 HB3 0.33 -0.01 0.10 -0.04 2.70 3.07 2wgoA12 LYS 53 H -0.01 0.20 -0.06 -0.55 8.42 8.00 2wgoA12 LYS 53 HA -0.04 0.03 0.28 -0.75 4.32 3.84 2wgoA12 LYS 53 HB2 0.04 0.01 -0.17 -0.04 1.87 1.70 2wgoA12 LYS 53 HB3 0.09 0.12 0.09 -0.04 1.79 2.05 2wgoA12 LYS 53 HG2 0.02 0.04 0.01 -0.04 1.46 1.49 2wgoA12 LYS 53 HG3 -0.04 0.04 -0.06 -0.04 1.46 1.35 2wgoA12 LYS 53 HD2 -0.01 0.01 -0.05 -0.04 1.69 1.60 2wgoA12 LYS 53 HD3 -0.02 -0.05 -0.05 -0.04 1.68 1.52 2wgoA12 LYS 53 HE2 0.00 0.01 -0.04 -0.04 2.99 2.93 2wgoA12 LYS 53 HE3 0.02 -0.02 -0.06 -0.04 2.99 2.89 2wgoA12 ARG 54 H -0.00 0.30 0.28 -0.55 8.46 8.48 2wgoA12 ARG 54 HA -0.29 0.11 0.32 -0.75 4.34 3.72 2wgoA12 ARG 54 HB2 -0.49 0.03 0.13 -0.04 1.90 1.53 2wgoA12 ARG 54 HB3 -0.62 0.04 0.20 -0.04 1.80 1.37 2wgoA12 ARG 54 HG2 -0.18 -0.01 -0.06 -0.04 1.67 1.39 2wgoA12 ARG 54 HG3 -0.11 -0.08 -0.05 -0.04 1.67 1.38 2wgoA12 ARG 54 HD2 -0.06 -0.00 0.02 -0.04 3.22 3.13 2wgoA12 ARG 54 HD3 -0.17 0.03 0.04 -0.04 3.22 3.07 2wgoA12 PHE 55 H -0.15 0.14 -0.99 -0.55 8.34 6.79 2wgoA12 PHE 55 HA -0.22 0.17 0.77 -0.75 4.62 4.59 2wgoA12 PHE 55 HB2 -0.28 -0.02 -0.05 -0.04 3.15 2.77 2wgoA12 PHE 55 HB3 -0.57 0.03 -0.16 -0.04 3.06 2.32 2wgoA12 PHE 55 HD2 -0.04 0.03 -0.07 -0.04 7.28 7.15 2wgoA12 PHE 55 HE2 -0.00 -0.01 -0.02 -0.04 7.38 7.31 2wgoA12 PHE 55 HZ -0.00 0.00 -0.02 -0.04 7.32 7.26 2wgoA12 TYR 56 H -0.05 0.82 0.21 -0.55 8.29 8.72 2wgoA12 TYR 56 HA -0.07 0.13 0.99 -0.75 4.56 4.85 2wgoA12 TYR 56 HB2 0.01 -0.01 0.31 -0.04 3.06 3.33 2wgoA12 TYR 56 HB3 0.06 0.02 0.11 -0.04 2.98 3.13 2wgoA12 TYR 56 HD2 0.11 0.05 0.03 -0.04 7.15 7.29 2wgoA12 TYR 56 HE2 0.33 -0.01 -0.08 -0.04 6.85 7.05 2wgoA12 TYR 57 H 0.28 0.88 0.26 -0.55 8.29 9.16 2wgoA12 TYR 57 HA 0.17 0.13 0.62 -0.75 4.56 4.73 2wgoA12 TYR 57 HB2 0.11 -0.05 -0.06 -0.04 3.06 3.02 2wgoA12 TYR 57 HB3 0.08 -0.00 -0.10 -0.04 2.98 2.91 2wgoA12 TYR 57 HD2 0.03 -0.04 -0.24 -0.04 7.15 6.86 2wgoA12 TYR 57 HE2 -0.11 -0.02 -0.15 -0.04 6.85 6.53 2wgoA12 VAL 58 H 0.28 0.57 -0.11 -0.55 8.24 8.44 2wgoA12 VAL 58 HA 0.19 0.26 1.11 -0.75 4.13 4.94 2wgoA12 VAL 58 HB 0.29 -0.04 0.26 -0.04 2.12 2.58 2wgoA12 VAL 58 HG13 0.10 0.01 -0.11 -0.04 0.97 0.92 2wgoA12 VAL 58 HG23 0.10 0.03 0.04 -0.04 0.95 1.07 2wgoA12 SER 59 H 0.15 0.68 0.19 -0.55 8.46 8.94 2wgoA12 SER 59 HA 0.12 0.13 0.71 -0.75 4.49 4.69 2wgoA12 SER 59 HB2 0.08 -0.07 0.16 -0.04 3.95 4.08 2wgoA12 SER 59 HB3 0.06 0.05 -0.06 -0.04 3.93 3.94 2wgoA12 VAL 60 H 0.10 0.91 0.41 -0.55 8.24 9.10 2wgoA12 VAL 60 HA 0.09 0.15 1.05 -0.75 4.13 4.66 2wgoA12 VAL 60 HB 0.12 0.00 -0.37 -0.04 2.12 1.83 2wgoA12 VAL 60 HG13 0.19 0.02 -0.38 -0.04 0.97 0.76 2wgoA12 VAL 60 HG23 0.30 0.02 -0.23 -0.04 0.95 0.99 2wgoA12 ASP 61 H 0.05 0.80 0.31 -0.55 8.40 9.02 2wgoA12 ASP 61 HA 0.02 0.24 0.94 -0.75 4.63 5.08 2wgoA12 ASP 61 HB2 0.03 0.08 0.13 -0.04 2.71 2.90 2wgoA12 ASP 61 HB3 0.03 -0.03 0.25 -0.04 2.70 2.90 2wgoA12 ALA 62 H 0.01 0.94 0.24 -0.55 8.40 9.04 2wgoA12 ALA 62 HA 0.06 0.11 0.27 -0.75 4.34 4.03 2wgoA12 ALA 62 HB3 -0.00 -0.03 0.04 -0.04 1.41 1.38 2wgoA12 GLY 63 H 0.02 0.05 -0.75 -0.55 8.43 7.21 2wgoA12 GLY 63 HA2 0.02 0.22 0.58 -0.51 4.01 4.32 2wgoA12 GLY 63 HA3 0.02 0.12 0.24 -0.51 4.01 3.88 2wgoA12 ASP 64 H 0.01 0.21 -0.48 -0.55 8.40 7.59 2wgoA12 ASP 64 HA 0.01 0.20 0.56 -0.75 4.63 4.64 2wgoA12 ASP 64 HB2 0.01 0.08 0.05 -0.04 2.71 2.81 2wgoA12 ASP 64 HB3 0.00 -0.13 0.02 -0.04 2.70 2.55 2wgoA12 GLY 65 H 0.00 -0.08 -0.19 -0.55 8.43 7.62 2wgoA12 GLY 65 HA2 -0.00 0.24 0.62 -0.51 4.01 4.36 2wgoA12 GLY 65 HA3 0.00 0.07 0.22 -0.51 4.01 3.80 2wgoA12 GLU 66 H -0.01 0.01 -0.00 -0.55 8.60 8.05 2wgoA12 GLU 66 HA -0.02 0.13 0.49 -0.75 4.29 4.13 2wgoA12 GLU 66 HB2 -0.02 -0.03 0.08 -0.04 2.09 2.07 2wgoA12 GLU 66 HB3 -0.05 0.03 -0.13 -0.04 1.99 1.80 2wgoA12 GLU 66 HG2 -0.04 -0.05 0.02 -0.04 2.34 2.24 2wgoA12 GLU 66 HG3 -0.02 0.04 -0.03 -0.04 2.34 2.28 2wgoA12 LYS 67 H -0.03 0.09 0.11 -0.55 8.42 8.04 2wgoA12 LYS 67 HA -0.00 0.32 1.09 -0.75 4.32 4.97 2wgoA12 LYS 67 HB2 -0.01 -0.00 0.05 -0.04 1.87 1.87 2wgoA12 LYS 67 HB3 0.00 0.01 -0.09 -0.04 1.79 1.68 2wgoA12 LYS 67 HG2 0.01 -0.00 -0.11 -0.04 1.46 1.32 2wgoA12 LYS 67 HG3 -0.00 0.05 -0.12 -0.04 1.46 1.35 2wgoA12 LYS 67 HD2 0.00 0.16 0.05 -0.04 1.69 1.86 2wgoA12 LYS 67 HD3 0.01 -0.04 -0.05 -0.04 1.68 1.55 2wgoA12 LYS 67 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.87 2wgoA12 LYS 67 HE3 0.00 0.04 0.00 -0.04 2.99 2.99 2wgoA12 CYS 68 H -0.03 0.65 0.23 -0.55 8.50 8.80 2wgoA12 CYS 68 HA -0.16 0.03 1.00 -0.75 4.58 4.69 2wgoA12 CYS 68 HB2 -0.24 -0.00 -0.05 -0.04 2.97 2.64 2wgoA12 CYS 68 HB3 -0.50 0.10 -0.29 -0.04 2.97 2.24 2wgoA12 LYS 69 H -0.11 0.56 0.28 -0.55 8.42 8.59 2wgoA12 LYS 69 HA 0.10 0.16 0.76 -0.75 4.32 4.58 2wgoA12 LYS 69 HB2 0.13 0.01 -0.08 -0.04 1.87 1.89 2wgoA12 LYS 69 HB3 0.36 0.02 0.12 -0.04 1.79 2.25 2wgoA12 LYS 69 HG2 0.31 -0.03 -0.53 -0.04 1.46 1.17 2wgoA12 LYS 69 HG3 0.21 -0.01 -0.32 -0.04 1.46 1.30 2wgoA12 LYS 69 HD2 0.13 -0.04 -0.09 -0.04 1.69 1.65 2wgoA12 LYS 69 HD3 0.17 0.00 -0.15 -0.04 1.68 1.67 2wgoA12 LYS 69 HE2 0.01 0.03 -0.13 -0.04 2.99 2.86 2wgoA12 LYS 69 HE3 0.14 0.00 -0.10 -0.04 2.99 2.99 2wgoA12 PHE 70 H 0.24 0.90 0.13 -0.55 8.34 9.06 2wgoA12 PHE 70 HA 0.12 0.36 0.74 -0.75 4.62 5.09 2wgoA12 PHE 70 HB2 0.09 0.02 0.25 -0.04 3.15 3.47 2wgoA12 PHE 70 HB3 0.10 -0.06 0.06 -0.04 3.06 3.11 2wgoA12 PHE 70 HD2 0.06 0.08 -0.03 -0.04 7.28 7.35 2wgoA12 PHE 70 HE2 0.01 -0.00 -0.11 -0.04 7.38 7.25 2wgoA12 PHE 70 HZ -0.02 -0.00 -0.13 -0.04 7.32 7.13 2wgoA12 LYS 71 H 0.26 0.80 0.34 -0.55 8.42 9.26 2wgoA12 LYS 71 HA 0.14 0.52 0.85 -0.75 4.32 5.07 2wgoA12 LYS 71 HB2 0.26 -0.01 0.09 -0.04 1.87 2.17 2wgoA12 LYS 71 HB3 0.36 -0.07 0.35 -0.04 1.79 2.40 2wgoA12 LYS 71 HG2 0.19 -0.17 0.01 -0.04 1.46 1.45 2wgoA12 LYS 71 HG3 0.09 0.08 -0.07 -0.04 1.46 1.52 2wgoA12 LYS 71 HD2 -0.33 -0.02 -0.03 -0.04 1.69 1.27 2wgoA12 LYS 71 HD3 0.21 -0.01 -0.01 -0.04 1.68 1.83 2wgoA12 LYS 71 HE2 -0.00 -0.16 -0.05 -0.04 2.99 2.74 2wgoA12 LYS 71 HE3 0.23 0.03 -0.05 -0.04 2.99 3.15 2wgoA12 ILE 72 H 0.17 0.37 0.08 -0.55 8.25 8.33 2wgoA12 ILE 72 HA 0.09 0.03 0.75 -0.75 4.18 4.30 2wgoA12 ILE 72 HB 0.31 -0.03 0.21 -0.04 1.89 2.34 2wgoA12 ILE 72 HG12 0.16 0.02 -0.13 -0.04 1.49 1.49 2wgoA12 ILE 72 HG13 0.23 0.19 -0.19 -0.04 1.21 1.41 2wgoA12 ILE 72 HG23 -0.01 -0.03 -0.08 -0.04 0.93 0.77 2wgoA12 ILE 72 HD13 0.23 0.00 -0.04 -0.04 0.88 1.03 2wgoA12 ARG 73 H 0.03 0.15 0.39 -0.55 8.46 8.48 2wgoA12 ARG 73 HA -0.18 0.21 0.64 -0.75 4.34 4.25 2wgoA12 ARG 73 HB2 0.09 -0.08 0.23 -0.04 1.90 2.10 2wgoA12 ARG 73 HB3 -0.04 0.15 0.30 -0.04 1.80 2.18 2wgoA12 ARG 73 HG2 -0.24 -0.09 0.26 -0.04 1.67 1.56 2wgoA12 ARG 73 HG3 -0.72 0.19 0.23 -0.04 1.67 1.33 2wgoA12 ARG 73 HD2 0.27 -0.01 0.07 -0.04 3.22 3.51 2wgoA12 ARG 73 HD3 0.03 -0.01 0.10 -0.04 3.22 3.30 2wgoA12 LYS 74 H -0.01 -0.15 -1.09 -0.55 8.42 6.61 2wgoA12 LYS 74 HA 0.01 0.04 0.16 -0.75 4.32 3.78 2wgoA12 LYS 74 HB2 -0.12 0.14 -0.24 -0.04 1.87 1.60 2wgoA12 LYS 74 HB3 -0.00 -0.10 0.03 -0.04 1.79 1.68 2wgoA12 LYS 74 HG2 0.14 -0.02 -0.11 -0.04 1.46 1.44 2wgoA12 LYS 74 HG3 -0.14 0.06 -0.35 -0.04 1.46 0.99 2wgoA12 LYS 74 HD2 -0.24 0.01 -0.20 -0.04 1.69 1.22 2wgoA12 LYS 74 HD3 -0.12 -0.01 -0.16 -0.04 1.68 1.35 2wgoA12 LYS 74 HE2 -1.38 -0.05 -0.14 -0.04 2.99 1.38 2wgoA12 LYS 74 HE3 -0.66 -0.12 -0.36 -0.04 2.99 1.81 2wgoA12 ASP 75 H -0.02 0.15 0.01 -0.55 8.40 7.98 2wgoA12 ASP 75 HA -0.06 0.28 0.63 -0.75 4.63 4.74 2wgoA12 ASP 75 HB2 -0.02 0.16 -0.07 -0.04 2.71 2.74 2wgoA12 ASP 75 HB3 -0.01 -0.18 -0.03 -0.04 2.70 2.44 2wgoA12 VAL 76 H -0.10 0.59 -0.42 -0.55 8.24 7.77 2wgoA12 VAL 76 HA -0.09 -0.04 0.39 -0.75 4.13 3.64 2wgoA12 VAL 76 HB -0.17 0.17 0.17 -0.04 2.12 2.24 2wgoA12 VAL 76 HG13 -0.15 -0.01 -0.00 -0.04 0.97 0.76 2wgoA12 VAL 76 HG23 -0.25 -0.01 0.03 -0.04 0.95 0.68 2wgoA12 ASP 77 H -0.06 0.04 -0.63 -0.55 8.40 7.21 2wgoA12 ASP 77 HA -0.03 0.11 0.49 -0.75 4.63 4.44 2wgoA12 ASP 77 HB2 -0.04 0.21 -0.25 -0.04 2.71 2.60 2wgoA12 ASP 77 HB3 -0.04 -0.10 -0.11 -0.04 2.70 2.41 2wgoA12 VAL 78 H -0.04 0.19 0.12 -0.55 8.24 7.96 2wgoA12 VAL 78 HA -0.03 0.28 0.87 -0.75 4.13 4.50 2wgoA12 VAL 78 HB -0.01 0.03 -0.02 -0.04 2.12 2.08 2wgoA12 VAL 78 HG13 -0.02 -0.02 0.02 -0.04 0.97 0.91 2wgoA12 VAL 78 HG23 -0.02 0.00 -0.12 -0.04 0.95 0.78 2wgoA12 PRO 79 HA -0.08 0.19 0.58 -0.51 4.44 4.62 2wgoA12 PRO 79 HB2 -0.06 -0.13 0.31 -0.04 2.28 2.36 2wgoA12 PRO 79 HB3 -0.04 0.15 0.18 -0.04 2.02 2.27 2wgoA12 PRO 79 HG2 -0.03 0.03 0.13 -0.04 2.03 2.12 2wgoA12 PRO 79 HG3 -0.02 0.06 0.10 -0.04 2.03 2.13 2wgoA12 PRO 79 HD2 -0.02 0.10 0.18 -0.04 3.68 3.90 2wgoA12 PRO 79 HD3 -0.03 0.18 0.12 -0.04 3.65 3.88 2wgoA12 LYS 80 H -0.07 0.72 -0.01 -0.55 8.42 8.49 2wgoA12 LYS 80 HA -0.08 0.14 0.78 -0.75 4.32 4.41 2wgoA12 LYS 80 HB2 -0.01 -0.02 -0.13 -0.04 1.87 1.66 2wgoA12 LYS 80 HB3 0.00 0.04 -0.19 -0.04 1.79 1.60 2wgoA12 LYS 80 HG2 -0.02 0.08 -0.01 -0.04 1.46 1.47 2wgoA12 LYS 80 HG3 -0.03 -0.02 -0.51 -0.04 1.46 0.85 2wgoA12 LYS 80 HD2 -0.00 -0.04 -0.11 -0.04 1.69 1.50 2wgoA12 LYS 80 HD3 0.00 0.02 -0.08 -0.04 1.68 1.59 2wgoA12 LYS 80 HE2 -0.01 0.05 -0.04 -0.04 2.99 2.95 2wgoA12 LYS 80 HE3 -0.01 -0.02 -0.07 -0.04 2.99 2.85 2wgoA12 MET 81 H -0.04 0.25 0.01 -0.55 8.47 8.14 2wgoA12 MET 81 HA 0.02 -0.15 0.87 -0.75 4.52 4.51 2wgoA12 MET 81 HB2 0.14 0.06 0.07 -0.04 2.15 2.39 2wgoA12 MET 81 HB3 0.17 0.05 -0.17 -0.04 2.03 2.04 2wgoA12 MET 81 HG2 0.09 0.03 -0.08 -0.04 2.63 2.62 2wgoA12 MET 81 HG3 -0.16 -0.08 -0.07 -0.04 2.56 2.20 2wgoA12 MET 81 HE3 0.09 0.02 -0.04 -0.04 2.10 2.13 2wgoA12 VAL 82 H 0.07 0.23 0.19 -0.55 8.24 8.18 2wgoA12 VAL 82 HA 0.10 0.06 0.40 -0.75 4.13 3.93 2wgoA12 VAL 82 HB 0.13 0.15 0.07 -0.04 2.12 2.44 2wgoA12 VAL 82 HG13 0.07 0.02 0.07 -0.04 0.97 1.09 2wgoA12 VAL 82 HG23 0.21 -0.03 0.06 -0.04 0.95 1.15 2wgoA12 GLY 83 H 0.18 0.48 -0.09 -0.55 8.43 8.46 2wgoA12 GLY 83 HA2 0.37 -0.08 0.53 -0.51 4.01 4.32 2wgoA12 GLY 83 HA3 0.39 0.07 0.70 -0.51 4.01 4.66 2wgoA12 ARG 84 H 0.08 0.49 -0.15 -0.55 8.46 8.33 2wgoA12 ARG 84 HA -0.15 0.14 0.82 -0.75 4.34 4.40 2wgoA12 ARG 84 HB2 -0.10 -0.02 0.19 -0.04 1.90 1.93 2wgoA12 ARG 84 HB3 0.19 -0.02 0.02 -0.04 1.80 1.95 2wgoA12 ARG 84 HG2 0.14 0.16 -0.13 -0.04 1.67 1.79 2wgoA12 ARG 84 HG3 0.14 -0.03 0.04 -0.04 1.67 1.78 2wgoA12 ARG 84 HD2 0.48 -0.04 0.01 -0.04 3.22 3.63 2wgoA12 ARG 84 HD3 0.27 -0.05 0.00 -0.04 3.22 3.40 2wgoA12 LYS 85 H -0.21 0.31 -0.48 -0.55 8.42 7.48 2wgoA12 LYS 85 HA -0.32 0.20 0.78 -0.75 4.32 4.22 2wgoA12 LYS 85 HB2 -0.73 -0.06 0.00 -0.04 1.87 1.04 2wgoA12 LYS 85 HB3 -1.47 -0.02 -0.09 -0.04 1.79 0.16 2wgoA12 LYS 85 HG2 -0.42 0.07 -0.02 -0.04 1.46 1.05 2wgoA12 LYS 85 HG3 -0.28 0.06 0.03 -0.04 1.46 1.23 2wgoA12 LYS 85 HD2 -0.24 -0.05 0.01 -0.04 1.69 1.37 2wgoA12 LYS 85 HD3 -0.53 -0.03 -0.05 -0.04 1.68 1.03 2wgoA12 LYS 85 HE2 -0.13 0.01 0.01 -0.04 2.99 2.84 2wgoA12 LYS 85 HE3 -0.11 0.03 0.02 -0.04 2.99 2.89 2wgoA12 CYS 86 H -0.26 0.23 0.17 -0.55 8.50 8.09 2wgoA12 CYS 86 HA -0.19 0.06 1.15 -0.75 4.58 4.85 2wgoA12 CYS 86 HB2 -0.13 -0.01 0.03 -0.04 2.97 2.82 2wgoA12 CYS 86 HB3 -0.12 0.01 -0.31 -0.04 2.97 2.52 2wgoA12 ARG 87 H -0.08 0.46 0.13 -0.55 8.46 8.42 2wgoA12 ARG 87 HA -0.06 0.13 0.86 -0.75 4.34 4.51 2wgoA12 ARG 87 HB2 0.02 -0.01 -0.01 -0.04 1.90 1.86 2wgoA12 ARG 87 HB3 0.00 0.07 -0.23 -0.04 1.80 1.60 2wgoA12 ARG 87 HG2 -0.05 0.07 0.01 -0.04 1.67 1.65 2wgoA12 ARG 87 HG3 -0.15 -0.05 -0.42 -0.04 1.67 1.00 2wgoA12 ARG 87 HD2 0.25 -0.03 -0.10 -0.04 3.22 3.31 2wgoA12 ARG 87 HD3 0.06 -0.01 0.10 -0.04 3.22 3.33 2wgoA12 LYS 88 H -0.04 0.17 -0.05 -0.55 8.42 7.94 2wgoA12 LYS 88 HA -0.02 0.10 0.41 -0.75 4.32 4.06 2wgoA12 LYS 88 HB2 -0.03 -0.10 0.13 -0.04 1.87 1.83 2wgoA12 LYS 88 HB3 -0.02 0.05 0.06 -0.04 1.79 1.84 2wgoA12 LYS 88 HG2 -0.01 0.05 0.16 -0.04 1.46 1.62 2wgoA12 LYS 88 HG3 -0.02 -0.05 -0.01 -0.04 1.46 1.34 2wgoA12 LYS 88 HD2 -0.01 0.07 -0.33 -0.04 1.69 1.38 2wgoA12 LYS 88 HD3 -0.01 0.10 -0.06 -0.04 1.68 1.66 2wgoA12 LYS 88 HE2 -0.01 -0.02 -0.11 -0.04 2.99 2.81 2wgoA12 LYS 88 HE3 -0.01 -0.05 -0.11 -0.04 2.99 2.77 2wgoA12 ASP 89 H -0.02 -0.01 -0.06 -0.55 8.40 7.76 2wgoA12 ASP 89 HA -0.01 0.12 0.49 -0.75 4.63 4.48 2wgoA12 ASP 89 HB2 -0.01 -0.05 0.13 -0.04 2.71 2.73 2wgoA12 ASP 89 HB3 -0.01 0.05 -0.01 -0.04 2.70 2.69 2wgoA12 ASP 90 H -0.01 0.08 -0.10 -0.55 8.40 7.83 2wgoA12 ASP 90 HA -0.00 0.14 0.34 -0.75 4.63 4.35 2wgoA12 ASP 90 HB2 -0.01 0.23 -0.11 -0.04 2.71 2.79 2wgoA12 ASP 90 HB3 -0.00 -0.08 -0.18 -0.04 2.70 2.39 2wgoA12 ASP 91 H 0.00 0.23 0.04 -0.55 8.40 8.13 2wgoA12 ASP 91 HA 0.03 0.10 0.85 -0.75 4.63 4.85 2wgoA12 ASP 91 HB2 0.06 0.01 -0.06 -0.04 2.71 2.68 2wgoA12 ASP 91 HB3 0.01 0.03 0.08 -0.04 2.70 2.78 2wgoA12 ASP 92 H 0.02 0.14 0.02 -0.55 8.40 8.03 2wgoA12 ASP 92 HA -0.01 0.11 0.41 -0.75 4.63 4.38 2wgoA12 ASP 92 HB2 0.00 -0.06 0.21 -0.04 2.71 2.82 2wgoA12 ASP 92 HB3 -0.01 0.05 0.06 -0.04 2.70 2.75 2wgoA12 ASP 93 H -0.01 0.14 0.10 -0.55 8.40 8.08 2wgoA12 ASP 93 HA -0.08 0.23 0.85 -0.75 4.63 4.87 2wgoA12 ASP 93 HB2 -0.04 0.02 -0.04 -0.04 2.71 2.61 2wgoA12 ASP 93 HB3 -0.04 -0.01 0.00 -0.04 2.70 2.62 2wgoA12 ASP 94 H -0.17 0.18 0.03 -0.55 8.40 7.90 2wgoA12 ASP 94 HA -0.29 0.04 0.37 -0.75 4.63 3.99 2wgoA12 ASP 94 HB2 -0.39 0.03 -0.01 -0.04 2.71 2.30 2wgoA12 ASP 94 HB3 -0.34 0.03 0.10 -0.04 2.70 2.44 2wgoA12 GLY 95 H -0.12 0.20 0.04 -0.55 8.43 8.00 2wgoA12 GLY 95 HA2 -0.03 0.06 0.34 -0.51 4.01 3.86 2wgoA12 GLY 95 HA3 -0.12 0.11 0.46 -0.51 4.01 3.94 2wgoA12 TYR 96 H -0.04 0.17 -0.08 -0.55 8.29 7.79 2wgoA12 TYR 96 HA 0.01 0.23 0.48 -0.75 4.56 4.53 2wgoA12 TYR 96 HB2 0.06 -0.03 -0.02 -0.04 3.06 3.03 2wgoA12 TYR 96 HB3 0.03 0.10 0.10 -0.04 2.98 3.17 2wgoA12 TYR 96 HD2 0.02 0.00 -0.17 -0.04 7.15 6.96 2wgoA12 TYR 96 HE2 -0.00 0.08 -0.03 -0.04 6.85 6.85