============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 50 1.000 -2.599 -7.686 -3.855 -99.200 -91.000 TYR 64 0.840 3.384 5.650 -1.623 -99.200 -91.000 PHE 72 1.000 7.231 -10.958 3.126 -99.200 -91.000 TYR 76 0.840 7.398 -3.787 -0.526 -99.200 -91.000 HIS 88 0.900 3.682 -12.580 0.416 -99.200 -91.000 TYR 90 0.840 -1.512 -14.328 0.925 -99.200 -91.000 TYR 96 0.840 -3.069 -15.151 4.382 -99.200 -91.000 HIS 108 0.900 -3.564 10.885 7.747 -99.200 -91.000 PHE 114 1.000 -11.350 -7.785 4.322 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wgoA13 GLY 1 HA2 0.00 -0.03 0.14 -0.51 4.01 3.61 1wgoA13 GLY 1 HA3 0.00 -0.07 0.22 -0.51 4.01 3.65 1wgoA13 SER 2 H 0.00 0.22 0.10 -0.55 8.46 8.23 1wgoA13 SER 2 HA 0.00 0.13 0.74 -0.75 4.49 4.61 1wgoA13 SER 2 HB2 0.00 -0.01 -0.05 -0.04 3.95 3.85 1wgoA13 SER 2 HB3 0.00 -0.09 -0.03 -0.04 3.93 3.77 1wgoA13 SER 3 H 0.00 0.12 0.12 -0.55 8.46 8.15 1wgoA13 SER 3 HA 0.00 0.10 0.48 -0.75 4.49 4.31 1wgoA13 SER 3 HB2 0.00 -0.00 0.14 -0.04 3.95 4.04 1wgoA13 SER 3 HB3 0.00 -0.04 0.19 -0.04 3.93 4.04 1wgoA13 GLY 4 H 0.00 0.02 0.01 -0.55 8.43 7.92 1wgoA13 GLY 4 HA2 0.00 -0.01 0.27 -0.51 4.01 3.76 1wgoA13 GLY 4 HA3 0.00 0.26 0.83 -0.51 4.01 4.59 1wgoA13 SER 5 H 0.00 0.21 0.07 -0.55 8.46 8.19 1wgoA13 SER 5 HA 0.00 0.13 0.74 -0.75 4.49 4.60 1wgoA13 SER 5 HB2 0.00 0.04 0.02 -0.04 3.95 3.97 1wgoA13 SER 5 HB3 0.00 0.01 -0.20 -0.04 3.93 3.70 1wgoA13 SER 6 H 0.00 0.23 0.13 -0.55 8.46 8.28 1wgoA13 SER 6 HA 0.00 0.20 0.96 -0.75 4.49 4.90 1wgoA13 SER 6 HB2 0.00 -0.00 0.03 -0.04 3.95 3.93 1wgoA13 SER 6 HB3 0.00 0.01 -0.02 -0.04 3.93 3.88 1wgoA13 GLY 7 H 0.00 0.25 0.14 -0.55 8.43 8.27 1wgoA13 GLY 7 HA2 0.00 0.08 0.58 -0.51 4.01 4.16 1wgoA13 GLY 7 HA3 0.00 0.05 0.27 -0.51 4.01 3.82 1wgoA13 CYS 8 H 0.00 0.23 0.09 -0.55 8.50 8.27 1wgoA13 CYS 8 HA 0.00 0.13 0.74 -0.75 4.58 4.69 1wgoA13 CYS 8 HB2 0.00 0.04 0.02 -0.04 2.97 2.99 1wgoA13 CYS 8 HB3 0.00 0.06 -0.12 -0.04 2.97 2.86 1wgoA13 GLU 9 H 0.00 0.30 0.19 -0.55 8.60 8.54 1wgoA13 GLU 9 HA 0.00 0.13 0.59 -0.75 4.29 4.26 1wgoA13 GLU 9 HB2 0.00 -0.06 0.10 -0.04 2.09 2.09 1wgoA13 GLU 9 HB3 0.00 0.09 -0.17 -0.04 1.99 1.86 1wgoA13 GLU 9 HG2 0.00 -0.05 -0.09 -0.04 2.34 2.16 1wgoA13 GLU 9 HG3 0.00 0.02 -0.23 -0.04 2.34 2.10 1wgoA13 GLY 10 H 0.00 0.09 0.05 -0.55 8.43 8.03 1wgoA13 GLY 10 HA2 0.00 -0.03 0.37 -0.51 4.01 3.85 1wgoA13 GLY 10 HA3 0.00 0.25 0.92 -0.51 4.01 4.67 1wgoA13 GLY 11 H 0.00 0.22 0.08 -0.55 8.43 8.19 1wgoA13 GLY 11 HA2 0.00 0.12 0.36 -0.51 4.01 3.98 1wgoA13 GLY 11 HA3 0.00 0.03 0.48 -0.51 4.01 4.01 1wgoA13 VAL 12 H 0.00 0.17 0.13 -0.55 8.24 7.99 1wgoA13 VAL 12 HA 0.00 0.04 0.31 -0.75 4.13 3.73 1wgoA13 VAL 12 HB 0.00 -0.03 0.05 -0.04 2.12 2.10 1wgoA13 VAL 12 HG13 0.00 0.06 -0.15 -0.04 0.97 0.84 1wgoA13 VAL 12 HG23 0.00 0.01 0.10 -0.04 0.95 1.02 1wgoA13 ASP 13 H 0.00 -0.02 -0.60 -0.55 8.40 7.23 1wgoA13 ASP 13 HA 0.00 0.17 0.99 -0.75 4.63 5.04 1wgoA13 ASP 13 HB2 0.00 0.15 -0.01 -0.04 2.71 2.81 1wgoA13 ASP 13 HB3 0.00 -0.07 -0.00 -0.04 2.70 2.58 1wgoA13 MET 14 H 0.00 0.23 0.17 -0.55 8.47 8.32 1wgoA13 MET 14 HA 0.00 0.17 0.90 -0.75 4.52 4.83 1wgoA13 MET 14 HB2 0.00 -0.01 -0.01 -0.04 2.15 2.09 1wgoA13 MET 14 HB3 0.00 0.09 0.00 -0.04 2.03 2.08 1wgoA13 MET 14 HG2 0.00 0.01 -0.06 -0.04 2.63 2.54 1wgoA13 MET 14 HG3 0.00 0.09 -0.10 -0.04 2.56 2.51 1wgoA13 MET 14 HE3 0.00 0.00 -0.07 -0.04 2.10 1.99 1wgoA13 GLN 15 H 0.00 0.15 0.15 -0.55 8.47 8.22 1wgoA13 GLN 15 HA 0.00 0.13 0.85 -0.75 4.36 4.59 1wgoA13 GLN 15 HB2 0.00 0.06 0.09 -0.04 2.15 2.26 1wgoA13 GLN 15 HB3 0.00 -0.02 0.03 -0.04 2.02 2.00 1wgoA13 GLN 15 HG2 0.00 0.03 -0.14 -0.04 2.40 2.25 1wgoA13 GLN 15 HG3 0.00 0.02 -0.03 -0.04 2.39 2.34 1wgoA13 GLN 15 HE21 0.00 0.02 0.00 -0.04 6.97 6.95 1wgoA13 GLN 15 HE22 0.00 0.00 0.04 -0.04 7.69 7.69 1wgoA13 GLN 16 H 0.00 0.11 0.17 -0.55 8.47 8.20 1wgoA13 GLN 16 HA 0.00 0.21 0.79 -0.75 4.36 4.60 1wgoA13 GLN 16 HB2 0.00 -0.01 0.07 -0.04 2.15 2.17 1wgoA13 GLN 16 HB3 0.00 -0.04 0.05 -0.04 2.02 2.00 1wgoA13 GLN 16 HG2 0.00 0.02 -0.12 -0.04 2.40 2.26 1wgoA13 GLN 16 HG3 0.00 0.01 -0.01 -0.04 2.39 2.34 1wgoA13 GLN 16 HE21 0.00 -0.02 -0.00 -0.04 6.97 6.91 1wgoA13 GLN 16 HE22 0.00 0.02 0.00 -0.04 7.69 7.67 1wgoA13 SER 17 H 0.00 0.22 0.10 -0.55 8.46 8.24 1wgoA13 SER 17 HA 0.00 0.06 0.56 -0.75 4.49 4.36 1wgoA13 SER 17 HB2 0.00 0.15 -0.19 -0.04 3.95 3.87 1wgoA13 SER 17 HB3 0.00 -0.00 -0.02 -0.04 3.93 3.87 1wgoA13 GLN 18 H 0.00 0.19 0.04 -0.55 8.47 8.16 1wgoA13 GLN 18 HA 0.00 0.18 0.85 -0.75 4.36 4.64 1wgoA13 GLN 18 HB2 0.00 0.00 0.20 -0.04 2.15 2.31 1wgoA13 GLN 18 HB3 0.00 0.02 0.09 -0.04 2.02 2.10 1wgoA13 GLN 18 HG2 0.00 -0.07 -0.18 -0.04 2.40 2.11 1wgoA13 GLN 18 HG3 0.00 0.02 -0.01 -0.04 2.39 2.36 1wgoA13 GLN 18 HE21 0.00 0.06 -0.00 -0.04 6.97 6.99 1wgoA13 GLN 18 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 1wgoA13 VAL 19 H 0.00 0.33 -0.07 -0.55 8.24 7.94 1wgoA13 VAL 19 HA 0.00 0.17 0.86 -0.75 4.13 4.41 1wgoA13 VAL 19 HB 0.00 0.02 0.09 -0.04 2.12 2.20 1wgoA13 VAL 19 HG13 0.00 -0.00 -0.08 -0.04 0.97 0.84 1wgoA13 VAL 19 HG23 0.00 -0.01 -0.33 -0.04 0.95 0.57 1wgoA13 GLN 20 H 0.00 0.21 -0.06 -0.55 8.47 8.08 1wgoA13 GLN 20 HA 0.00 0.22 0.97 -0.75 4.36 4.79 1wgoA13 GLN 20 HB2 0.00 -0.05 -0.06 -0.04 2.15 2.00 1wgoA13 GLN 20 HB3 0.00 -0.01 0.16 -0.04 2.02 2.13 1wgoA13 GLN 20 HG2 0.00 -0.03 -0.03 -0.04 2.40 2.30 1wgoA13 GLN 20 HG3 0.00 0.08 -0.11 -0.04 2.39 2.32 1wgoA13 GLN 20 HE21 0.00 -0.03 -0.03 -0.04 6.97 6.87 1wgoA13 GLN 20 HE22 0.00 0.01 -0.02 -0.04 7.69 7.64 1wgoA13 LEU 21 H 0.00 0.22 0.02 -0.55 8.37 8.06 1wgoA13 LEU 21 HA 0.00 0.14 0.88 -0.75 4.35 4.61 1wgoA13 LEU 21 HB2 0.00 0.04 0.02 -0.04 1.64 1.66 1wgoA13 LEU 21 HB3 0.00 0.04 0.07 -0.04 1.64 1.71 1wgoA13 LEU 21 HG 0.00 -0.13 -0.26 -0.04 1.64 1.21 1wgoA13 LEU 21 HD13 0.00 0.01 -0.04 -0.04 0.93 0.86 1wgoA13 LEU 21 HD23 0.00 0.01 -0.02 -0.04 0.89 0.84 1wgoA13 GLN 22 H 0.00 0.07 0.14 -0.55 8.47 8.14 1wgoA13 GLN 22 HA 0.00 0.04 0.41 -0.75 4.36 4.06 1wgoA13 GLN 22 HB2 0.00 -0.02 0.12 -0.04 2.15 2.22 1wgoA13 GLN 22 HB3 0.00 -0.02 0.06 -0.04 2.02 2.02 1wgoA13 GLN 22 HG2 0.00 0.19 -0.15 -0.04 2.40 2.40 1wgoA13 GLN 22 HG3 0.00 -0.03 0.08 -0.04 2.39 2.40 1wgoA13 GLN 22 HE21 0.00 0.02 0.01 -0.04 6.97 6.96 1wgoA13 GLN 22 HE22 0.00 -0.03 -0.00 -0.04 7.69 7.61 1wgoA13 CYS 23 H 0.00 0.09 0.20 -0.55 8.50 8.25 1wgoA13 CYS 23 HA 0.00 0.20 0.91 -0.75 4.58 4.94 1wgoA13 CYS 23 HB2 0.00 -0.06 0.12 -0.04 2.97 2.99 1wgoA13 CYS 23 HB3 0.00 0.08 0.07 -0.04 2.97 3.08 1wgoA13 PRO 24 HA 0.00 0.04 0.40 -0.51 4.44 4.37 1wgoA13 PRO 24 HB2 0.01 0.13 0.12 -0.04 2.28 2.49 1wgoA13 PRO 24 HB3 0.00 0.00 0.12 -0.04 2.02 2.10 1wgoA13 PRO 24 HG2 0.01 0.06 -0.01 -0.04 2.03 2.05 1wgoA13 PRO 24 HG3 0.00 0.03 0.07 -0.04 2.03 2.09 1wgoA13 PRO 24 HD2 0.00 0.08 0.21 -0.04 3.68 3.93 1wgoA13 PRO 24 HD3 0.00 0.16 0.19 -0.04 3.65 3.97 1wgoA13 LEU 25 H 0.01 0.07 0.14 -0.55 8.37 8.04 1wgoA13 LEU 25 HA 0.01 0.18 0.73 -0.75 4.35 4.52 1wgoA13 LEU 25 HB2 0.01 -0.04 0.04 -0.04 1.64 1.61 1wgoA13 LEU 25 HB3 0.01 0.02 0.14 -0.04 1.64 1.77 1wgoA13 LEU 25 HG 0.01 0.08 -0.05 -0.04 1.64 1.63 1wgoA13 LEU 25 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 1wgoA13 LEU 25 HD23 0.00 -0.02 0.04 -0.04 0.89 0.88 1wgoA13 THR 26 H 0.01 0.14 0.16 -0.55 8.28 8.04 1wgoA13 THR 26 HA 0.01 0.24 0.91 -0.75 4.39 4.80 1wgoA13 THR 26 HB 0.01 0.13 -0.03 -0.04 4.32 4.39 1wgoA13 THR 26 HG23 0.01 0.01 -0.10 -0.04 1.22 1.09 1wgoA13 PRO 27 HA 0.03 -0.12 0.38 -0.51 4.44 4.22 1wgoA13 PRO 27 HB2 0.01 0.15 -0.02 -0.04 2.28 2.38 1wgoA13 PRO 27 HB3 0.02 -0.00 0.00 -0.04 2.02 2.00 1wgoA13 PRO 27 HG2 0.01 0.04 -0.02 -0.04 2.03 2.02 1wgoA13 PRO 27 HG3 0.01 0.06 0.03 -0.04 2.03 2.08 1wgoA13 PRO 27 HD2 0.01 0.08 0.17 -0.04 3.68 3.91 1wgoA13 PRO 27 HD3 0.02 0.19 0.12 -0.04 3.65 3.94 1wgoA13 PRO 28 HA 0.05 0.09 0.38 -0.51 4.44 4.44 1wgoA13 PRO 28 HB2 0.06 0.02 -0.12 -0.04 2.28 2.20 1wgoA13 PRO 28 HB3 0.10 0.06 0.01 -0.04 2.02 2.16 1wgoA13 PRO 28 HG2 0.02 0.05 -0.18 -0.04 2.03 1.87 1wgoA13 PRO 28 HG3 0.07 0.01 -0.13 -0.04 2.03 1.94 1wgoA13 PRO 28 HD2 0.03 0.04 0.00 -0.04 3.68 3.70 1wgoA13 PRO 28 HD3 0.05 0.12 0.00 -0.04 3.65 3.78 1wgoA13 ARG 29 H 0.02 0.15 0.16 -0.55 8.46 8.24 1wgoA13 ARG 29 HA -0.00 0.20 0.73 -0.75 4.34 4.52 1wgoA13 ARG 29 HB2 0.01 -0.01 -0.06 -0.04 1.90 1.80 1wgoA13 ARG 29 HB3 0.00 -0.02 0.01 -0.04 1.80 1.75 1wgoA13 ARG 29 HG2 -0.00 0.01 0.05 -0.04 1.67 1.69 1wgoA13 ARG 29 HG3 0.00 0.15 -0.37 -0.04 1.67 1.42 1wgoA13 ARG 29 HD2 0.00 0.04 -0.07 -0.04 3.22 3.15 1wgoA13 ARG 29 HD3 0.00 -0.01 -0.08 -0.04 3.22 3.09 1wgoA13 GLY 30 H -0.01 0.23 0.13 -0.55 8.43 8.23 1wgoA13 GLY 30 HA2 -0.01 0.10 0.30 -0.51 4.01 3.90 1wgoA13 GLY 30 HA3 -0.01 0.02 0.39 -0.51 4.01 3.90 1wgoA13 LEU 31 H -0.02 0.07 -0.29 -0.55 8.37 7.59 1wgoA13 LEU 31 HA -0.07 0.30 0.95 -0.75 4.35 4.78 1wgoA13 LEU 31 HB2 -0.02 -0.04 -0.15 -0.04 1.64 1.39 1wgoA13 LEU 31 HB3 -0.01 -0.04 -0.02 -0.04 1.64 1.52 1wgoA13 LEU 31 HG 0.02 -0.01 -0.18 -0.04 1.64 1.42 1wgoA13 LEU 31 HD13 -0.03 0.02 -0.42 -0.04 0.93 0.45 1wgoA13 LEU 31 HD23 -0.30 0.01 -0.08 -0.04 0.89 0.48 1wgoA13 GLN 32 H -0.05 0.46 0.22 -0.55 8.47 8.55 1wgoA13 GLN 32 HA -0.02 0.06 0.51 -0.75 4.36 4.16 1wgoA13 GLN 32 HB2 0.00 -0.01 -0.19 -0.04 2.15 1.91 1wgoA13 GLN 32 HB3 0.02 0.05 0.06 -0.04 2.02 2.10 1wgoA13 GLN 32 HG2 0.01 -0.02 -0.02 -0.04 2.40 2.33 1wgoA13 GLN 32 HG3 -0.00 0.18 0.16 -0.04 2.39 2.68 1wgoA13 GLN 32 HE21 0.00 0.07 -0.23 -0.04 6.97 6.76 1wgoA13 GLN 32 HE22 -0.00 -0.12 -0.23 -0.04 7.69 7.29 1wgoA13 VAL 33 H 0.02 0.15 0.10 -0.55 8.24 7.95 1wgoA13 VAL 33 HA 0.05 0.30 0.98 -0.75 4.13 4.71 1wgoA13 VAL 33 HB 0.04 0.03 -0.11 -0.04 2.12 2.03 1wgoA13 VAL 33 HG13 -0.05 0.02 -0.23 -0.04 0.97 0.66 1wgoA13 VAL 33 HG23 -0.04 -0.01 -0.19 -0.04 0.95 0.67 1wgoA13 SER 34 H 0.20 0.52 0.21 -0.55 8.46 8.84 1wgoA13 SER 34 HA 0.17 0.13 0.70 -0.75 4.49 4.73 1wgoA13 SER 34 HB2 0.06 0.01 -0.10 -0.04 3.95 3.88 1wgoA13 SER 34 HB3 0.05 0.01 -0.06 -0.04 3.93 3.89 1wgoA13 ILE 35 H 0.03 0.17 0.10 -0.55 8.25 8.00 1wgoA13 ILE 35 HA -0.51 0.15 0.84 -0.75 4.18 3.90 1wgoA13 ILE 35 HB -0.12 -0.01 0.14 -0.04 1.89 1.86 1wgoA13 ILE 35 HG12 -1.51 0.03 -0.10 -0.04 1.49 -0.13 1wgoA13 ILE 35 HG13 -0.03 -0.09 -0.09 -0.04 1.21 0.96 1wgoA13 ILE 35 HG23 -0.27 0.05 -0.08 -0.04 0.93 0.59 1wgoA13 ILE 35 HD13 0.05 0.01 -0.06 -0.04 0.88 0.83 1wgoA13 GLN 36 H -0.17 0.58 0.35 -0.55 8.47 8.69 1wgoA13 GLN 36 HA -0.04 -0.09 0.31 -0.75 4.36 3.79 1wgoA13 GLN 36 HB2 -0.06 -0.03 0.10 -0.04 2.15 2.12 1wgoA13 GLN 36 HB3 -0.07 -0.01 0.23 -0.04 2.02 2.12 1wgoA13 GLN 36 HG2 -0.03 -0.02 -0.00 -0.04 2.40 2.31 1wgoA13 GLN 36 HG3 -0.03 0.01 -0.09 -0.04 2.39 2.24 1wgoA13 GLN 36 HE21 -0.02 0.03 -0.20 -0.04 6.97 6.74 1wgoA13 GLN 36 HE22 -0.01 -0.02 -0.05 -0.04 7.69 7.58 1wgoA13 GLY 37 H -0.03 -0.03 0.17 -0.55 8.43 8.00 1wgoA13 GLY 37 HA2 -0.01 -0.10 0.42 -0.51 4.01 3.80 1wgoA13 GLY 37 HA3 -0.02 0.13 0.59 -0.51 4.01 4.20 1wgoA13 GLU 38 H -0.01 0.05 0.13 -0.55 8.60 8.23 1wgoA13 GLU 38 HA 0.00 0.01 0.46 -0.75 4.29 4.01 1wgoA13 GLU 38 HB2 0.00 -0.04 0.18 -0.04 2.09 2.19 1wgoA13 GLU 38 HB3 0.00 -0.01 0.18 -0.04 1.99 2.12 1wgoA13 GLU 38 HG2 0.01 -0.03 0.02 -0.04 2.34 2.29 1wgoA13 GLU 38 HG3 0.01 0.10 -0.10 -0.04 2.34 2.32 1wgoA13 ALA 39 H -0.00 0.12 0.31 -0.55 8.40 8.28 1wgoA13 ALA 39 HA -0.00 0.16 0.88 -0.75 4.34 4.63 1wgoA13 ALA 39 HB3 -0.02 0.03 -0.01 -0.04 1.41 1.36 1wgoA13 VAL 40 H 0.01 0.05 0.17 -0.55 8.24 7.92 1wgoA13 VAL 40 HA 0.03 0.21 0.96 -0.75 4.13 4.58 1wgoA13 VAL 40 HB 0.01 -0.03 0.11 -0.04 2.12 2.18 1wgoA13 VAL 40 HG13 0.01 -0.00 -0.05 -0.04 0.97 0.89 1wgoA13 VAL 40 HG23 0.01 0.05 -0.24 -0.04 0.95 0.73 1wgoA13 ALA 41 H 0.02 0.06 0.22 -0.55 8.40 8.15 1wgoA13 ALA 41 HA 0.04 0.36 1.02 -0.75 4.34 5.01 1wgoA13 ALA 41 HB3 0.02 -0.01 0.04 -0.04 1.41 1.43 1wgoA13 VAL 42 H 0.07 0.54 0.26 -0.55 8.24 8.56 1wgoA13 VAL 42 HA 0.05 0.13 0.85 -0.75 4.13 4.40 1wgoA13 VAL 42 HB 0.16 -0.04 -0.04 -0.04 2.12 2.16 1wgoA13 VAL 42 HG13 0.18 -0.02 -0.09 -0.04 0.97 1.00 1wgoA13 VAL 42 HG23 0.07 -0.00 -0.07 -0.04 0.95 0.91 1wgoA13 ARG 43 H 0.05 0.12 0.17 -0.55 8.46 8.25 1wgoA13 ARG 43 HA 0.04 0.18 0.48 -0.75 4.34 4.28 1wgoA13 ARG 43 HB2 0.02 -0.05 0.11 -0.04 1.90 1.94 1wgoA13 ARG 43 HB3 0.03 0.06 -0.16 -0.04 1.80 1.69 1wgoA13 ARG 43 HG2 0.02 0.07 -0.02 -0.04 1.67 1.69 1wgoA13 ARG 43 HG3 0.02 -0.02 -0.02 -0.04 1.67 1.62 1wgoA13 ARG 43 HD2 0.01 -0.01 0.00 -0.04 3.22 3.17 1wgoA13 ARG 43 HD3 0.01 -0.00 -0.05 -0.04 3.22 3.13 1wgoA13 PRO 44 HA 0.14 0.03 0.30 -0.51 4.44 4.40 1wgoA13 PRO 44 HB2 0.06 0.04 0.13 -0.04 2.28 2.47 1wgoA13 PRO 44 HB3 0.06 0.05 0.10 -0.04 2.02 2.19 1wgoA13 PRO 44 HG2 0.03 -0.02 0.09 -0.04 2.03 2.09 1wgoA13 PRO 44 HG3 0.03 0.02 0.08 -0.04 2.03 2.13 1wgoA13 PRO 44 HD2 0.03 -0.01 0.11 -0.04 3.68 3.78 1wgoA13 PRO 44 HD3 0.04 0.36 0.20 -0.04 3.65 4.21 1wgoA13 GLY 45 H 0.10 0.13 0.35 -0.55 8.43 8.46 1wgoA13 GLY 45 HA2 -0.02 -0.03 0.06 -0.51 4.01 3.51 1wgoA13 GLY 45 HA3 0.00 0.23 0.84 -0.51 4.01 4.58 1wgoA13 GLU 46 H 0.02 0.34 0.05 -0.55 8.60 8.46 1wgoA13 GLU 46 HA -0.03 0.17 0.83 -0.75 4.29 4.50 1wgoA13 GLU 46 HB2 -0.00 0.03 -0.07 -0.04 2.09 2.01 1wgoA13 GLU 46 HB3 0.02 -0.01 0.14 -0.04 1.99 2.10 1wgoA13 GLU 46 HG2 -0.01 -0.06 -0.04 -0.04 2.34 2.20 1wgoA13 GLU 46 HG3 -0.02 0.08 -0.48 -0.04 2.34 1.88 1wgoA13 ASP 47 H -0.07 0.20 0.02 -0.55 8.40 8.00 1wgoA13 ASP 47 HA -0.14 -0.05 -0.28 -0.75 4.63 3.40 1wgoA13 ASP 47 HB2 -0.06 0.01 0.07 -0.04 2.71 2.69 1wgoA13 ASP 47 HB3 -0.05 0.02 -0.15 -0.04 2.70 2.49 1wgoA13 VAL 48 H -0.08 0.61 0.27 -0.55 8.24 8.49 1wgoA13 VAL 48 HA -0.06 0.11 0.74 -0.75 4.13 4.17 1wgoA13 VAL 48 HB -0.00 0.05 0.14 -0.04 2.12 2.27 1wgoA13 VAL 48 HG13 0.14 0.02 0.01 -0.04 0.97 1.10 1wgoA13 VAL 48 HG23 -0.23 -0.00 -0.02 -0.04 0.95 0.65 1wgoA13 LEU 49 H -0.12 0.18 0.16 -0.55 8.37 8.04 1wgoA13 LEU 49 HA 0.01 0.21 0.76 -0.75 4.35 4.58 1wgoA13 LEU 49 HB2 -0.07 0.02 0.17 -0.04 1.64 1.73 1wgoA13 LEU 49 HB3 -0.03 -0.03 -0.06 -0.04 1.64 1.49 1wgoA13 LEU 49 HG -0.03 0.02 -0.05 -0.04 1.64 1.54 1wgoA13 LEU 49 HD13 -0.00 0.01 -0.17 -0.04 0.93 0.73 1wgoA13 LEU 49 HD23 -0.03 0.02 -0.34 -0.04 0.89 0.49 1wgoA13 PHE 50 H 0.16 0.30 0.13 -0.55 8.34 8.38 1wgoA13 PHE 50 HA 0.02 0.20 1.09 -0.75 4.62 5.17 1wgoA13 PHE 50 HB2 0.04 0.07 0.15 -0.04 3.15 3.37 1wgoA13 PHE 50 HB3 0.03 0.02 -0.06 -0.04 3.06 3.01 1wgoA13 PHE 50 HD2 0.04 0.08 -0.26 -0.04 7.28 7.10 1wgoA13 PHE 50 HE2 0.08 -0.01 -0.20 -0.04 7.38 7.20 1wgoA13 PHE 50 HZ 0.11 0.00 -0.17 -0.04 7.32 7.22 1wgoA13 VAL 51 H 0.08 0.45 0.29 -0.55 8.24 8.51 1wgoA13 VAL 51 HA 0.05 0.06 0.56 -0.75 4.13 4.05 1wgoA13 VAL 51 HB 0.04 -0.02 -0.01 -0.04 2.12 2.09 1wgoA13 VAL 51 HG13 0.02 0.03 -0.14 -0.04 0.97 0.84 1wgoA13 VAL 51 HG23 0.00 -0.02 -0.08 -0.04 0.95 0.81 1wgoA13 VAL 52 H 0.03 0.21 0.13 -0.55 8.24 8.06 1wgoA13 VAL 52 HA 0.00 0.24 0.97 -0.75 4.13 4.60 1wgoA13 VAL 52 HB 0.02 0.03 -0.15 -0.04 2.12 1.98 1wgoA13 VAL 52 HG13 -0.00 -0.00 -0.14 -0.04 0.97 0.79 1wgoA13 VAL 52 HG23 -0.12 -0.03 -0.08 -0.04 0.95 0.68 1wgoA13 ARG 53 H -0.05 0.38 0.22 -0.55 8.46 8.45 1wgoA13 ARG 53 HA -0.04 0.08 0.58 -0.75 4.34 4.20 1wgoA13 ARG 53 HB2 -0.01 -0.00 -0.40 -0.04 1.90 1.45 1wgoA13 ARG 53 HB3 -0.02 0.01 -0.12 -0.04 1.80 1.63 1wgoA13 ARG 53 HG2 -0.01 0.01 0.14 -0.04 1.67 1.76 1wgoA13 ARG 53 HG3 -0.01 -0.01 -0.04 -0.04 1.67 1.57 1wgoA13 ARG 53 HD2 -0.01 -0.04 -0.14 -0.04 3.22 2.99 1wgoA13 ARG 53 HD3 -0.02 0.03 -0.28 -0.04 3.22 2.91 1wgoA13 GLN 54 H -0.04 0.19 0.15 -0.55 8.47 8.22 1wgoA13 GLN 54 HA -0.05 0.53 1.00 -0.75 4.36 5.08 1wgoA13 GLN 54 HB2 -0.15 -0.01 -0.13 -0.04 2.15 1.82 1wgoA13 GLN 54 HB3 -0.02 -0.09 0.05 -0.04 2.02 1.91 1wgoA13 GLN 54 HG2 -0.00 -0.08 0.10 -0.04 2.40 2.37 1wgoA13 GLN 54 HG3 -0.05 0.04 -0.01 -0.04 2.39 2.33 1wgoA13 GLN 54 HE21 0.05 -0.37 0.11 -0.04 6.97 6.72 1wgoA13 GLN 54 HE22 0.11 0.18 -0.05 -0.04 7.69 7.89 1wgoA13 GLU 55 H -0.01 0.56 0.13 -0.55 8.60 8.73 1wgoA13 GLU 55 HA -0.00 0.07 0.31 -0.75 4.29 3.91 1wgoA13 GLU 55 HB2 -0.00 -0.07 -0.43 -0.04 2.09 1.54 1wgoA13 GLU 55 HB3 0.00 -0.04 -0.15 -0.04 1.99 1.76 1wgoA13 GLU 55 HG2 0.00 0.02 -0.01 -0.04 2.34 2.31 1wgoA13 GLU 55 HG3 0.00 -0.04 -0.07 -0.04 2.34 2.19 1wgoA13 GLN 56 H 0.01 0.05 -0.19 -0.55 8.47 7.80 1wgoA13 GLN 56 HA 0.01 0.10 0.44 -0.75 4.36 4.16 1wgoA13 GLN 56 HB2 0.03 -0.07 -0.01 -0.04 2.15 2.06 1wgoA13 GLN 56 HB3 0.03 0.09 -0.21 -0.04 2.02 1.89 1wgoA13 GLN 56 HG2 0.02 -0.00 -0.06 -0.04 2.40 2.31 1wgoA13 GLN 56 HG3 0.02 -0.06 -0.07 -0.04 2.39 2.23 1wgoA13 GLN 56 HE21 0.04 -0.16 -0.15 -0.04 6.97 6.65 1wgoA13 GLN 56 HE22 0.03 0.09 -0.23 -0.04 7.69 7.55 1wgoA13 GLY 57 H 0.01 -0.11 -0.44 -0.55 8.43 7.35 1wgoA13 GLY 57 HA2 0.01 0.01 0.25 -0.51 4.01 3.77 1wgoA13 GLY 57 HA3 0.02 0.10 0.56 -0.51 4.01 4.18 1wgoA13 ASP 58 H 0.03 0.17 0.10 -0.55 8.40 8.15 1wgoA13 ASP 58 HA 0.07 -0.06 0.25 -0.75 4.63 4.13 1wgoA13 ASP 58 HB2 0.03 -0.03 0.06 -0.04 2.71 2.73 1wgoA13 ASP 58 HB3 0.04 -0.04 0.03 -0.04 2.70 2.69 1wgoA13 VAL 59 H 0.03 0.06 -0.20 -0.55 8.24 7.58 1wgoA13 VAL 59 HA 0.02 -0.06 0.28 -0.75 4.13 3.62 1wgoA13 VAL 59 HB 0.02 0.00 0.06 -0.04 2.12 2.16 1wgoA13 VAL 59 HG13 0.03 0.01 -0.34 -0.04 0.97 0.63 1wgoA13 VAL 59 HG23 0.02 0.00 -0.01 -0.04 0.95 0.92 1wgoA13 LEU 60 H 0.02 0.06 0.13 -0.55 8.37 8.03 1wgoA13 LEU 60 HA 0.01 -0.03 0.36 -0.75 4.35 3.95 1wgoA13 LEU 60 HB2 0.02 -0.07 -0.08 -0.04 1.64 1.47 1wgoA13 LEU 60 HB3 0.03 0.10 0.04 -0.04 1.64 1.77 1wgoA13 LEU 60 HG 0.01 -0.03 0.10 -0.04 1.64 1.68 1wgoA13 LEU 60 HD13 0.02 0.02 0.09 -0.04 0.93 1.01 1wgoA13 LEU 60 HD23 0.01 -0.01 0.05 -0.04 0.89 0.90 1wgoA13 THR 61 H 0.03 -0.06 -0.26 -0.55 8.28 7.43 1wgoA13 THR 61 HA 0.09 0.11 0.37 -0.75 4.39 4.20 1wgoA13 THR 61 HB 0.03 0.10 0.13 -0.04 4.32 4.54 1wgoA13 THR 61 HG23 -0.02 -0.03 -0.05 -0.04 1.22 1.08 1wgoA13 THR 62 H -0.07 0.12 0.22 -0.55 8.28 8.01 1wgoA13 THR 62 HA -0.17 0.16 0.91 -0.75 4.39 4.53 1wgoA13 THR 62 HB 0.07 -0.03 0.01 -0.04 4.32 4.32 1wgoA13 THR 62 HG23 -0.08 0.05 -0.19 -0.04 1.22 0.95 1wgoA13 LYS 63 H -0.24 0.21 0.13 -0.55 8.42 7.96 1wgoA13 LYS 63 HA -0.34 -0.10 0.53 -0.75 4.32 3.66 1wgoA13 LYS 63 HB2 -0.13 0.07 0.20 -0.04 1.87 1.97 1wgoA13 LYS 63 HB3 -0.11 0.03 -0.07 -0.04 1.79 1.60 1wgoA13 LYS 63 HG2 -0.13 -0.05 0.03 -0.04 1.46 1.27 1wgoA13 LYS 63 HG3 -0.08 0.06 0.04 -0.04 1.46 1.44 1wgoA13 LYS 63 HD2 -0.07 0.03 -0.08 -0.04 1.69 1.52 1wgoA13 LYS 63 HD3 -0.09 -0.07 -0.04 -0.04 1.68 1.44 1wgoA13 LYS 63 HE2 -0.04 0.01 -0.04 -0.04 2.99 2.88 1wgoA13 LYS 63 HE3 -0.06 -0.01 -0.02 -0.04 2.99 2.87 1wgoA13 TYR 64 H -0.20 0.17 0.35 -0.55 8.29 8.05 1wgoA13 TYR 64 HA -0.02 0.47 1.15 -0.75 4.56 5.41 1wgoA13 TYR 64 HB2 0.02 -0.01 0.19 -0.04 3.06 3.22 1wgoA13 TYR 64 HB3 0.00 0.06 0.04 -0.04 2.98 3.04 1wgoA13 TYR 64 HD2 0.02 -0.05 -0.02 -0.04 7.15 7.06 1wgoA13 TYR 64 HE2 0.01 -0.15 -0.03 -0.04 6.85 6.64 1wgoA13 GLN 65 H 0.05 0.63 0.29 -0.55 8.47 8.90 1wgoA13 GLN 65 HA -0.12 0.04 0.82 -0.75 4.36 4.34 1wgoA13 GLN 65 HB2 -0.06 0.04 0.03 -0.04 2.15 2.12 1wgoA13 GLN 65 HB3 -0.05 -0.26 0.18 -0.04 2.02 1.85 1wgoA13 GLN 65 HG2 -0.13 0.04 -0.15 -0.04 2.40 2.12 1wgoA13 GLN 65 HG3 -0.13 0.04 0.01 -0.04 2.39 2.26 1wgoA13 GLN 65 HE21 -0.07 -0.09 -0.13 -0.04 6.97 6.64 1wgoA13 GLN 65 HE22 -0.05 0.05 -0.07 -0.04 7.69 7.57 1wgoA13 VAL 66 H -0.26 0.41 0.36 -0.55 8.24 8.21 1wgoA13 VAL 66 HA -0.14 0.28 1.02 -0.75 4.13 4.54 1wgoA13 VAL 66 HB -0.55 -0.02 0.10 -0.04 2.12 1.61 1wgoA13 VAL 66 HG13 -0.07 -0.00 -0.17 -0.04 0.97 0.68 1wgoA13 VAL 66 HG23 -0.08 0.02 -0.20 -0.04 0.95 0.65 1wgoA13 ASP 67 H -0.13 0.52 0.14 -0.55 8.40 8.38 1wgoA13 ASP 67 HA -0.14 0.08 0.99 -0.75 4.63 4.80 1wgoA13 ASP 67 HB2 -0.10 -0.04 0.01 -0.04 2.71 2.55 1wgoA13 ASP 67 HB3 -0.09 -0.04 0.17 -0.04 2.70 2.70 1wgoA13 LEU 68 H -0.11 0.27 0.21 -0.55 8.37 8.20 1wgoA13 LEU 68 HA -0.04 0.06 0.39 -0.75 4.35 4.01 1wgoA13 LEU 68 HB2 -0.03 0.23 0.23 -0.04 1.64 2.04 1wgoA13 LEU 68 HB3 0.10 -0.04 -0.07 -0.04 1.64 1.58 1wgoA13 LEU 68 HG -0.68 -0.04 -0.07 -0.04 1.64 0.81 1wgoA13 LEU 68 HD13 -0.05 0.01 -0.12 -0.04 0.93 0.73 1wgoA13 LEU 68 HD23 -0.14 0.01 -0.15 -0.04 0.89 0.57 1wgoA13 GLY 69 H 0.03 0.12 -0.05 -0.55 8.43 7.98 1wgoA13 GLY 69 HA2 0.06 0.21 0.38 -0.51 4.01 4.15 1wgoA13 GLY 69 HA3 0.23 -0.01 0.67 -0.51 4.01 4.39 1wgoA13 ASP 70 H 0.38 0.21 -0.04 -0.55 8.40 8.40 1wgoA13 ASP 70 HA 0.12 0.17 0.86 -0.75 4.63 5.03 1wgoA13 ASP 70 HB2 0.14 0.01 -0.09 -0.04 2.71 2.73 1wgoA13 ASP 70 HB3 0.28 0.06 0.20 -0.04 2.70 3.19 1wgoA13 GLY 71 H 0.11 0.17 -0.13 -0.55 8.43 8.03 1wgoA13 GLY 71 HA2 0.14 0.07 0.36 -0.51 4.01 4.07 1wgoA13 GLY 71 HA3 0.17 0.12 0.51 -0.51 4.01 4.30 1wgoA13 PHE 72 H 0.17 0.10 0.05 -0.55 8.34 8.10 1wgoA13 PHE 72 HA -0.02 0.24 0.99 -0.75 4.62 5.07 1wgoA13 PHE 72 HB2 0.06 0.03 -0.06 -0.04 3.15 3.14 1wgoA13 PHE 72 HB3 -0.45 -0.04 0.02 -0.04 3.06 2.55 1wgoA13 PHE 72 HD2 -0.34 0.04 -0.00 -0.04 7.28 6.94 1wgoA13 PHE 72 HE2 0.02 0.02 -0.02 -0.04 7.38 7.36 1wgoA13 PHE 72 HZ 0.04 0.01 -0.02 -0.04 7.32 7.32 1wgoA13 LYS 73 H -0.55 0.28 0.13 -0.55 8.42 7.72 1wgoA13 LYS 73 HA -0.28 0.10 0.94 -0.75 4.32 4.33 1wgoA13 LYS 73 HB2 -0.16 0.01 0.06 -0.04 1.87 1.74 1wgoA13 LYS 73 HB3 -0.17 0.03 -0.01 -0.04 1.79 1.61 1wgoA13 LYS 73 HG2 -0.10 0.01 0.07 -0.04 1.46 1.40 1wgoA13 LYS 73 HG3 -0.06 -0.10 -0.46 -0.04 1.46 0.80 1wgoA13 LYS 73 HD2 -0.06 0.00 -0.06 -0.04 1.69 1.54 1wgoA13 LYS 73 HD3 -0.07 0.01 -0.03 -0.04 1.68 1.55 1wgoA13 LYS 73 HE2 -0.00 -0.08 -0.09 -0.04 2.99 2.78 1wgoA13 LYS 73 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.91 1wgoA13 ALA 74 H -0.38 0.50 0.31 -0.55 8.40 8.28 1wgoA13 ALA 74 HA -0.31 0.15 0.70 -0.75 4.34 4.12 1wgoA13 ALA 74 HB3 -0.47 0.00 -0.07 -0.04 1.41 0.83 1wgoA13 MET 75 H -0.28 0.25 0.15 -0.55 8.47 8.04 1wgoA13 MET 75 HA -0.39 -0.01 0.99 -0.75 4.52 4.36 1wgoA13 MET 75 HB2 -0.16 0.00 -0.08 -0.04 2.15 1.86 1wgoA13 MET 75 HB3 -0.13 0.01 0.07 -0.04 2.03 1.93 1wgoA13 MET 75 HG2 -0.08 0.05 -0.51 -0.04 2.63 2.04 1wgoA13 MET 75 HG3 -0.10 -0.02 -0.24 -0.04 2.56 2.17 1wgoA13 MET 75 HE3 -0.05 -0.01 -0.11 -0.04 2.10 1.90 1wgoA13 TYR 76 H -0.31 0.27 0.21 -0.55 8.29 7.91 1wgoA13 TYR 76 HA -0.00 0.14 0.96 -0.75 4.56 4.90 1wgoA13 TYR 76 HB2 0.05 -0.01 0.08 -0.04 3.06 3.14 1wgoA13 TYR 76 HB3 0.03 0.05 0.02 -0.04 2.98 3.04 1wgoA13 TYR 76 HD2 0.01 0.05 -0.13 -0.04 7.15 7.04 1wgoA13 TYR 76 HE2 0.00 0.01 -0.09 -0.04 6.85 6.73 1wgoA13 VAL 77 H 0.10 0.22 0.18 -0.55 8.24 8.19 1wgoA13 VAL 77 HA -0.05 0.00 0.90 -0.75 4.13 4.23 1wgoA13 VAL 77 HB -0.03 0.04 0.02 -0.04 2.12 2.11 1wgoA13 VAL 77 HG13 0.01 0.02 0.03 -0.04 0.97 1.00 1wgoA13 VAL 77 HG23 -0.08 0.00 -0.08 -0.04 0.95 0.75 1wgoA13 ASN 78 H -0.13 0.26 0.15 -0.55 8.53 8.26 1wgoA13 ASN 78 HA 0.10 0.05 0.35 -0.75 4.76 4.51 1wgoA13 ASN 78 HB2 0.04 0.23 0.14 -0.04 2.88 3.25 1wgoA13 ASN 78 HB3 0.04 -0.03 0.18 -0.04 2.79 2.95 1wgoA13 ASN 78 HD21 0.01 0.06 -0.11 -0.04 7.03 6.95 1wgoA13 ASN 78 HD22 -0.01 0.01 -0.12 -0.04 7.74 7.58 1wgoA13 LEU 79 H 0.31 0.16 -0.40 -0.55 8.37 7.90 1wgoA13 LEU 79 HA 0.11 0.10 0.22 -0.75 4.35 4.02 1wgoA13 LEU 79 HB2 0.28 0.10 -0.04 -0.04 1.64 1.94 1wgoA13 LEU 79 HB3 0.17 -0.03 -0.03 -0.04 1.64 1.71 1wgoA13 LEU 79 HG 0.06 0.04 -0.12 -0.04 1.64 1.58 1wgoA13 LEU 79 HD13 0.06 0.03 -0.04 -0.04 0.93 0.94 1wgoA13 LEU 79 HD23 0.15 -0.00 -0.10 -0.04 0.89 0.90 1wgoA13 THR 80 H 0.23 0.05 -0.35 -0.55 8.28 7.67 1wgoA13 THR 80 HA 0.01 0.14 0.28 -0.75 4.39 4.06 1wgoA13 THR 80 HB 0.02 -0.01 -0.19 -0.04 4.32 4.10 1wgoA13 THR 80 HG23 -0.21 0.00 -0.16 -0.04 1.22 0.81 1wgoA13 LEU 81 H 0.11 0.13 -0.38 -0.55 8.37 7.69 1wgoA13 LEU 81 HA 0.04 -0.02 0.40 -0.75 4.35 4.03 1wgoA13 LEU 81 HB2 0.06 -0.11 0.18 -0.04 1.64 1.73 1wgoA13 LEU 81 HB3 0.04 0.05 0.19 -0.04 1.64 1.88 1wgoA13 LEU 81 HG 0.03 -0.04 0.04 -0.04 1.64 1.63 1wgoA13 LEU 81 HD13 0.02 -0.01 0.01 -0.04 0.93 0.91 1wgoA13 LEU 81 HD23 0.02 0.01 -0.18 -0.04 0.89 0.70 1wgoA13 THR 82 H 0.04 0.32 -0.01 -0.55 8.28 8.08 1wgoA13 THR 82 HA 0.01 0.03 0.38 -0.75 4.39 4.05 1wgoA13 THR 82 HB -0.00 -0.01 0.02 -0.04 4.32 4.29 1wgoA13 THR 82 HG23 0.01 -0.01 0.02 -0.04 1.22 1.20 1wgoA13 GLY 83 H 0.02 0.26 -0.52 -0.55 8.43 7.65 1wgoA13 GLY 83 HA2 0.01 0.01 0.27 -0.51 4.01 3.79 1wgoA13 GLY 83 HA3 0.01 0.04 0.38 -0.51 4.01 3.94 1wgoA13 GLU 84 H 0.00 0.13 -0.12 -0.55 8.60 8.06 1wgoA13 GLU 84 HA -0.01 0.21 0.90 -0.75 4.29 4.64 1wgoA13 GLU 84 HB2 -0.04 -0.09 0.02 -0.04 2.09 1.94 1wgoA13 GLU 84 HB3 -0.04 0.06 0.00 -0.04 1.99 1.98 1wgoA13 GLU 84 HG2 -0.01 0.17 -0.35 -0.04 2.34 2.11 1wgoA13 GLU 84 HG3 -0.02 -0.07 -0.06 -0.04 2.34 2.14 1wgoA13 PRO 85 HA 0.04 0.15 0.41 -0.51 4.44 4.53 1wgoA13 PRO 85 HB2 0.02 -0.06 -0.12 -0.04 2.28 2.09 1wgoA13 PRO 85 HB3 0.02 0.01 -0.03 -0.04 2.02 1.98 1wgoA13 PRO 85 HG2 -0.00 -0.00 -0.02 -0.04 2.03 1.96 1wgoA13 PRO 85 HG3 -0.00 0.04 0.02 -0.04 2.03 2.05 1wgoA13 PRO 85 HD2 -0.01 0.08 0.21 -0.04 3.68 3.92 1wgoA13 PRO 85 HD3 -0.00 0.22 0.19 -0.04 3.65 4.02 1wgoA13 ILE 86 H 0.11 0.32 0.18 -0.55 8.25 8.32 1wgoA13 ILE 86 HA 0.03 0.19 0.86 -0.75 4.18 4.50 1wgoA13 ILE 86 HB 0.23 -0.05 0.22 -0.04 1.89 2.25 1wgoA13 ILE 86 HG12 0.25 -0.02 -0.08 -0.04 1.49 1.60 1wgoA13 ILE 86 HG13 0.10 0.05 -0.20 -0.04 1.21 1.11 1wgoA13 ILE 86 HG23 0.23 0.00 -0.20 -0.04 0.93 0.91 1wgoA13 ILE 86 HD13 0.13 -0.01 -0.08 -0.04 0.88 0.88 1wgoA13 ARG 87 H 0.03 0.24 0.01 -0.55 8.46 8.18 1wgoA13 ARG 87 HA 0.05 0.42 0.68 -0.75 4.34 4.73 1wgoA13 ARG 87 HB2 0.00 -0.01 -0.04 -0.04 1.90 1.81 1wgoA13 ARG 87 HB3 0.00 -0.01 0.07 -0.04 1.80 1.82 1wgoA13 ARG 87 HG2 -0.03 -0.07 -0.23 -0.04 1.67 1.30 1wgoA13 ARG 87 HG3 -0.01 0.06 -0.24 -0.04 1.67 1.44 1wgoA13 ARG 87 HD2 -0.02 0.02 -0.10 -0.04 3.22 3.08 1wgoA13 ARG 87 HD3 -0.01 0.00 -0.07 -0.04 3.22 3.09 1wgoA13 HIS 88 H 0.04 0.50 0.24 -0.55 8.41 8.66 1wgoA13 HIS 88 HA -0.14 0.05 0.54 -0.75 4.63 4.33 1wgoA13 HIS 88 HB2 0.00 0.11 -0.19 -0.04 3.26 3.14 1wgoA13 HIS 88 HB3 -0.04 0.01 -0.13 -0.04 3.20 3.01 1wgoA13 HIS 88 HD2 -0.75 -0.00 0.03 -0.04 6.97 6.19 1wgoA13 HIS 88 HE1 -0.30 -0.11 -0.14 -0.04 7.75 7.16 1wgoA13 ARG 89 H -0.62 0.18 0.06 -0.55 8.46 7.52 1wgoA13 ARG 89 HA -0.35 0.27 0.56 -0.75 4.34 4.06 1wgoA13 ARG 89 HB2 -0.16 -0.09 -0.72 -0.04 1.90 0.89 1wgoA13 ARG 89 HB3 -0.18 -0.08 -0.36 -0.04 1.80 1.14 1wgoA13 ARG 89 HG2 -0.24 -0.03 -0.07 -0.04 1.67 1.30 1wgoA13 ARG 89 HG3 -0.33 -0.03 -0.28 -0.04 1.67 0.98 1wgoA13 ARG 89 HD2 -0.10 0.02 -0.20 -0.04 3.22 2.89 1wgoA13 ARG 89 HD3 -0.10 0.24 -0.06 -0.04 3.22 3.26 1wgoA13 TYR 90 H -0.10 0.08 0.02 -0.55 8.29 7.74 1wgoA13 TYR 90 HA -0.21 0.11 0.79 -0.75 4.56 4.50 1wgoA13 TYR 90 HB2 0.03 -0.10 0.10 -0.04 3.06 3.05 1wgoA13 TYR 90 HB3 0.08 0.31 -0.05 -0.04 2.98 3.28 1wgoA13 TYR 90 HD2 -0.30 -0.01 -0.06 -0.04 7.15 6.74 1wgoA13 TYR 90 HE2 -0.20 -0.07 -0.14 -0.04 6.85 6.40 1wgoA13 GLU 91 H 0.02 0.17 0.09 -0.55 8.60 8.33 1wgoA13 GLU 91 HA 0.00 0.06 0.30 -0.75 4.29 3.90 1wgoA13 GLU 91 HB2 0.03 0.02 0.03 -0.04 2.09 2.14 1wgoA13 GLU 91 HB3 0.01 -0.01 0.10 -0.04 1.99 2.04 1wgoA13 GLU 91 HG2 0.11 -0.06 0.12 -0.04 2.34 2.48 1wgoA13 GLU 91 HG3 0.11 0.09 -0.05 -0.04 2.34 2.44 1wgoA13 SER 92 H 0.19 0.05 -0.19 -0.55 8.46 7.96 1wgoA13 SER 92 HA 0.09 0.23 0.87 -0.75 4.49 4.93 1wgoA13 SER 92 HB2 0.07 0.05 0.08 -0.04 3.95 4.11 1wgoA13 SER 92 HB3 0.08 -0.05 -0.09 -0.04 3.93 3.83 1wgoA13 PRO 93 HA 0.08 0.07 0.36 -0.51 4.44 4.44 1wgoA13 PRO 93 HB2 -0.01 -0.03 -0.02 -0.04 2.28 2.19 1wgoA13 PRO 93 HB3 0.03 0.21 0.07 -0.04 2.02 2.30 1wgoA13 PRO 93 HG2 0.01 -0.01 0.04 -0.04 2.03 2.03 1wgoA13 PRO 93 HG3 0.02 -0.01 0.16 -0.04 2.03 2.16 1wgoA13 PRO 93 HD2 0.05 0.06 0.23 -0.04 3.68 3.98 1wgoA13 PRO 93 HD3 0.05 0.21 0.21 -0.04 3.65 4.08 1wgoA13 GLY 94 H -0.08 0.36 0.13 -0.55 8.43 8.29 1wgoA13 GLY 94 HA2 -0.16 -0.10 0.41 -0.51 4.01 3.66 1wgoA13 GLY 94 HA3 -0.30 0.25 0.88 -0.51 4.01 4.33 1wgoA13 ILE 95 H -0.15 0.07 0.17 -0.55 8.25 7.79 1wgoA13 ILE 95 HA -0.08 0.08 0.66 -0.75 4.18 4.09 1wgoA13 ILE 95 HB -0.05 -0.03 0.17 -0.04 1.89 1.94 1wgoA13 ILE 95 HG12 0.02 0.02 0.02 -0.04 1.49 1.51 1wgoA13 ILE 95 HG13 0.01 -0.06 0.13 -0.04 1.21 1.24 1wgoA13 ILE 95 HG23 0.14 0.02 -0.16 -0.04 0.93 0.89 1wgoA13 ILE 95 HD13 -0.03 -0.00 0.08 -0.04 0.88 0.88 1wgoA13 TYR 96 H 0.01 0.52 0.48 -0.55 8.29 8.74 1wgoA13 TYR 96 HA -0.06 0.13 0.97 -0.75 4.56 4.84 1wgoA13 TYR 96 HB2 -0.26 -0.05 0.13 -0.04 3.06 2.85 1wgoA13 TYR 96 HB3 -0.02 0.16 0.03 -0.04 2.98 3.11 1wgoA13 TYR 96 HD2 -0.55 -0.19 0.03 -0.04 7.15 6.39 1wgoA13 TYR 96 HE2 -0.19 0.11 0.01 -0.04 6.85 6.74 1wgoA13 ARG 97 H 0.08 0.08 0.23 -0.55 8.46 8.30 1wgoA13 ARG 97 HA -0.37 0.10 1.00 -0.75 4.34 4.32 1wgoA13 ARG 97 HB2 -0.08 -0.04 0.17 -0.04 1.90 1.91 1wgoA13 ARG 97 HB3 -0.26 0.02 -0.02 -0.04 1.80 1.50 1wgoA13 ARG 97 HG2 -0.51 0.02 -0.09 -0.04 1.67 1.04 1wgoA13 ARG 97 HG3 -0.04 0.01 -0.07 -0.04 1.67 1.53 1wgoA13 ARG 97 HD2 -0.09 -0.00 -0.03 -0.04 3.22 3.06 1wgoA13 ARG 97 HD3 -0.29 -0.00 -0.05 -0.04 3.22 2.84 1wgoA13 VAL 98 H -0.19 0.58 0.43 -0.55 8.24 8.50 1wgoA13 VAL 98 HA -0.11 0.49 0.96 -0.75 4.13 4.71 1wgoA13 VAL 98 HB -0.11 0.01 0.10 -0.04 2.12 2.08 1wgoA13 VAL 98 HG13 -0.40 -0.02 -0.13 -0.04 0.97 0.37 1wgoA13 VAL 98 HG23 -0.01 0.04 -0.11 -0.04 0.95 0.83 1wgoA13 SER 99 H -0.13 0.48 0.34 -0.55 8.46 8.61 1wgoA13 SER 99 HA -0.09 0.17 0.78 -0.75 4.49 4.59 1wgoA13 SER 99 HB2 -0.06 -0.07 0.04 -0.04 3.95 3.82 1wgoA13 SER 99 HB3 -0.08 0.06 0.05 -0.04 3.93 3.92 1wgoA13 VAL 100 H -0.05 0.41 0.16 -0.55 8.24 8.22 1wgoA13 VAL 100 HA -0.05 0.31 0.82 -0.75 4.13 4.45 1wgoA13 VAL 100 HB -0.06 0.06 -0.13 -0.04 2.12 1.95 1wgoA13 VAL 100 HG13 -0.03 -0.03 -0.06 -0.04 0.97 0.80 1wgoA13 VAL 100 HG23 0.01 0.01 -0.10 -0.04 0.95 0.82 1wgoA13 ARG 101 H -0.02 0.09 0.15 -0.55 8.46 8.13 1wgoA13 ARG 101 HA 0.02 0.16 0.77 -0.75 4.34 4.54 1wgoA13 ARG 101 HB2 -0.02 -0.01 0.08 -0.04 1.90 1.92 1wgoA13 ARG 101 HB3 -0.01 -0.06 0.06 -0.04 1.80 1.74 1wgoA13 ARG 101 HG2 0.03 0.01 -0.04 -0.04 1.67 1.63 1wgoA13 ARG 101 HG3 0.03 0.04 0.05 -0.04 1.67 1.75 1wgoA13 ARG 101 HD2 -0.01 0.00 -0.03 -0.04 3.22 3.14 1wgoA13 ARG 101 HD3 -0.02 -0.03 -0.05 -0.04 3.22 3.08 1wgoA13 ALA 102 H 0.07 0.26 0.28 -0.55 8.40 8.46 1wgoA13 ALA 102 HA 0.07 0.38 0.79 -0.75 4.34 4.83 1wgoA13 ALA 102 HB3 0.21 -0.06 -0.05 -0.04 1.41 1.46 1wgoA13 GLU 103 H 0.00 0.28 0.15 -0.55 8.60 8.49 1wgoA13 GLU 103 HA 0.13 0.13 1.06 -0.75 4.29 4.86 1wgoA13 GLU 103 HB2 0.04 -0.01 -0.10 -0.04 2.09 1.98 1wgoA13 GLU 103 HB3 -0.01 -0.06 0.14 -0.04 1.99 2.02 1wgoA13 GLU 103 HG2 -0.01 0.17 -0.26 -0.04 2.34 2.20 1wgoA13 GLU 103 HG3 -0.08 0.00 -0.03 -0.04 2.34 2.19 1wgoA13 ASN 104 H 0.06 0.65 0.39 -0.55 8.53 9.09 1wgoA13 ASN 104 HA -0.02 0.13 0.99 -0.75 4.76 5.10 1wgoA13 ASN 104 HB2 -0.01 0.00 0.12 -0.04 2.88 2.95 1wgoA13 ASN 104 HB3 0.03 0.02 0.10 -0.04 2.79 2.90 1wgoA13 ASN 104 HD21 0.03 -0.04 -0.04 -0.04 7.03 6.94 1wgoA13 ASN 104 HD22 0.02 -0.01 -0.01 -0.04 7.74 7.69 1wgoA13 THR 105 H -0.01 0.12 0.15 -0.55 8.28 8.00 1wgoA13 THR 105 HA -0.00 0.07 0.32 -0.75 4.39 4.03 1wgoA13 THR 105 HB 0.00 -0.08 0.13 -0.04 4.32 4.33 1wgoA13 THR 105 HG23 -0.00 0.02 -0.07 -0.04 1.22 1.12 1wgoA13 ALA 106 H 0.01 -0.00 -0.23 -0.55 8.40 7.64 1wgoA13 ALA 106 HA 0.02 0.06 0.29 -0.75 4.34 3.95 1wgoA13 ALA 106 HB3 0.02 -0.03 -0.46 -0.04 1.41 0.90 1wgoA13 GLY 107 H 0.04 -0.01 -0.11 -0.55 8.43 7.81 1wgoA13 GLY 107 HA2 0.11 0.26 0.78 -0.51 4.01 4.65 1wgoA13 GLY 107 HA3 0.06 -0.04 0.36 -0.51 4.01 3.88 1wgoA13 HIS 108 H 0.06 0.26 0.24 -0.55 8.41 8.42 1wgoA13 HIS 108 HA 0.02 -0.02 0.80 -0.75 4.63 4.68 1wgoA13 HIS 108 HB2 0.01 0.20 0.35 -0.04 3.26 3.78 1wgoA13 HIS 108 HB3 0.00 0.02 -0.09 -0.04 3.20 3.09 1wgoA13 HIS 108 HD2 0.00 -0.01 -0.10 -0.04 6.97 6.82 1wgoA13 HIS 108 HE1 0.00 -0.00 0.04 -0.04 7.75 7.75 1wgoA13 ASP 109 H 0.06 0.52 0.36 -0.55 8.40 8.79 1wgoA13 ASP 109 HA -0.15 0.16 0.90 -0.75 4.63 4.78 1wgoA13 ASP 109 HB2 -0.03 0.03 -0.19 -0.04 2.71 2.47 1wgoA13 ASP 109 HB3 0.01 -0.04 -0.06 -0.04 2.70 2.57 1wgoA13 GLU 110 H -0.03 0.25 0.26 -0.55 8.60 8.54 1wgoA13 GLU 110 HA 0.01 0.33 0.78 -0.75 4.29 4.66 1wgoA13 GLU 110 HB2 0.03 -0.01 -0.06 -0.04 2.09 2.01 1wgoA13 GLU 110 HB3 0.01 -0.03 -0.02 -0.04 1.99 1.90 1wgoA13 GLU 110 HG2 -0.00 0.11 -0.09 -0.04 2.34 2.31 1wgoA13 GLU 110 HG3 -0.00 0.01 -0.09 -0.04 2.34 2.22 1wgoA13 ALA 111 H -0.01 0.35 0.31 -0.55 8.40 8.50 1wgoA13 ALA 111 HA -0.00 0.20 0.95 -0.75 4.34 4.74 1wgoA13 ALA 111 HB3 -0.01 0.05 0.08 -0.04 1.41 1.48 1wgoA13 VAL 112 H 0.01 0.24 0.26 -0.55 8.24 8.20 1wgoA13 VAL 112 HA -0.05 0.24 0.98 -0.75 4.13 4.54 1wgoA13 VAL 112 HB 0.05 -0.03 0.03 -0.04 2.12 2.14 1wgoA13 VAL 112 HG13 -0.08 0.00 -0.01 -0.04 0.97 0.85 1wgoA13 VAL 112 HG23 0.00 0.07 -0.28 -0.04 0.95 0.70 1wgoA13 LEU 113 H -0.12 0.86 0.35 -0.55 8.37 8.91 1wgoA13 LEU 113 HA 0.12 0.06 0.73 -0.75 4.35 4.51 1wgoA13 LEU 113 HB2 0.04 -0.02 -0.34 -0.04 1.64 1.28 1wgoA13 LEU 113 HB3 0.02 -0.04 -0.08 -0.04 1.64 1.51 1wgoA13 LEU 113 HG 0.15 -0.00 0.14 -0.04 1.64 1.89 1wgoA13 LEU 113 HD13 0.22 -0.05 -0.12 -0.04 0.93 0.93 1wgoA13 LEU 113 HD23 0.27 0.03 -0.17 -0.04 0.89 0.99 1wgoA13 PHE 114 H 0.30 0.16 0.19 -0.55 8.34 8.44 1wgoA13 PHE 114 HA 0.07 0.21 1.04 -0.75 4.62 5.19 1wgoA13 PHE 114 HB2 0.04 -0.02 0.14 -0.04 3.15 3.27 1wgoA13 PHE 114 HB3 0.04 0.02 -0.02 -0.04 3.06 3.06 1wgoA13 PHE 114 HD2 0.02 -0.00 -0.06 -0.04 7.28 7.20 1wgoA13 PHE 114 HE2 0.01 0.00 -0.07 -0.04 7.38 7.29 1wgoA13 PHE 114 HZ 0.01 0.00 -0.05 -0.04 7.32 7.24 1wgoA13 VAL 115 H 0.19 0.63 0.35 -0.55 8.24 8.85 1wgoA13 VAL 115 HA 0.19 0.16 0.94 -0.75 4.13 4.67 1wgoA13 VAL 115 HB 0.27 0.06 0.11 -0.04 2.12 2.51 1wgoA13 VAL 115 HG13 0.28 -0.02 -0.21 -0.04 0.97 0.97 1wgoA13 VAL 115 HG23 0.42 0.00 -0.28 -0.04 0.95 1.05 1wgoA13 GLN 116 H 0.11 0.27 0.10 -0.55 8.47 8.40 1wgoA13 GLN 116 HA 0.04 0.08 0.89 -0.75 4.36 4.61 1wgoA13 GLN 116 HB2 0.04 0.00 0.06 -0.04 2.15 2.21 1wgoA13 GLN 116 HB3 0.05 0.19 0.28 -0.04 2.02 2.51 1wgoA13 GLN 116 HG2 0.03 -0.04 -0.04 -0.04 2.40 2.31 1wgoA13 GLN 116 HG3 0.01 -0.01 -0.19 -0.04 2.39 2.16 1wgoA13 GLN 116 HE21 0.01 -0.03 -0.04 -0.04 6.97 6.87 1wgoA13 GLN 116 HE22 0.00 0.00 -0.01 -0.04 7.69 7.64 1wgoA13 VAL 117 H -0.01 0.20 -0.05 -0.55 8.24 7.84 1wgoA13 VAL 117 HA 0.08 0.24 0.86 -0.75 4.13 4.56 1wgoA13 VAL 117 HB 0.12 -0.02 -0.09 -0.04 2.12 2.08 1wgoA13 VAL 117 HG13 -0.04 -0.06 -0.03 -0.04 0.97 0.80 1wgoA13 VAL 117 HG23 0.11 0.03 -0.27 -0.04 0.95 0.78 1wgoA13 SER 118 H 0.04 0.29 0.19 -0.55 8.46 8.43 1wgoA13 SER 118 HA 0.01 -0.05 0.39 -0.75 4.49 4.09 1wgoA13 SER 118 HB2 0.02 -0.04 0.09 -0.04 3.95 3.98 1wgoA13 SER 118 HB3 0.02 0.03 -0.00 -0.04 3.93 3.94 1wgoA13 GLY 119 H 0.00 0.07 0.23 -0.55 8.43 8.19 1wgoA13 GLY 119 HA2 0.02 0.27 0.95 -0.51 4.01 4.74 1wgoA13 GLY 119 HA3 0.00 -0.02 0.42 -0.51 4.01 3.90 1wgoA13 PRO 120 HA 0.01 0.11 0.40 -0.51 4.44 4.45 1wgoA13 PRO 120 HB2 0.01 0.01 0.10 -0.04 2.28 2.36 1wgoA13 PRO 120 HB3 0.01 0.05 0.14 -0.04 2.02 2.18 1wgoA13 PRO 120 HG2 0.01 0.01 0.02 -0.04 2.03 2.02 1wgoA13 PRO 120 HG3 0.01 0.07 0.10 -0.04 2.03 2.17 1wgoA13 PRO 120 HD2 0.01 0.06 0.24 -0.04 3.68 3.95 1wgoA13 PRO 120 HD3 0.02 0.20 0.24 -0.04 3.65 4.06 1wgoA13 SER 121 H 0.00 -0.07 -0.76 -0.55 8.46 7.08 1wgoA13 SER 121 HA 0.00 0.13 0.66 -0.75 4.49 4.53 1wgoA13 SER 121 HB2 -0.00 0.02 0.00 -0.04 3.95 3.93 1wgoA13 SER 121 HB3 -0.00 -0.00 0.02 -0.04 3.93 3.90 1wgoA13 SER 122 H 0.00 0.26 0.18 -0.55 8.46 8.36 1wgoA13 SER 122 HA 0.00 0.05 0.58 -0.75 4.49 4.36 1wgoA13 SER 122 HB2 0.00 0.14 -0.34 -0.04 3.95 3.71 1wgoA13 SER 122 HB3 0.00 0.01 -0.05 -0.04 3.93 3.84 1wgoA13 GLY 123 H -0.00 0.14 0.04 -0.55 8.43 8.06 1wgoA13 GLY 123 HA2 -0.00 0.06 0.17 -0.51 4.01 3.73 1wgoA13 GLY 123 HA3 -0.00 0.27 0.79 -0.51 4.01 4.56