============================================================================= 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 -2.216 -7.416 -3.348 -99.200 -91.000 TYR 64 0.840 2.967 4.818 -1.139 -99.200 -91.000 PHE 72 1.000 6.862 -10.435 2.181 -99.200 -91.000 TYR 76 0.840 7.033 -3.333 -0.929 -99.200 -91.000 HIS 88 0.900 2.481 -12.526 0.690 -99.200 -91.000 TYR 90 0.840 -1.952 -14.532 1.125 -99.200 -91.000 TYR 96 0.840 -4.071 -15.508 3.518 -99.200 -91.000 HIS 108 0.900 -4.444 10.718 6.707 -99.200 -91.000 PHE 114 1.000 -11.241 -7.467 3.746 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wgoA16 GLY 1 HA2 0.00 -0.01 0.20 -0.51 4.01 3.69 1wgoA16 GLY 1 HA3 -0.00 -0.05 0.16 -0.51 4.01 3.62 1wgoA16 SER 2 H 0.01 0.16 -0.05 -0.55 8.46 8.03 1wgoA16 SER 2 HA 0.03 0.11 0.70 -0.75 4.49 4.57 1wgoA16 SER 2 HB2 0.03 0.09 -0.26 -0.04 3.95 3.78 1wgoA16 SER 2 HB3 0.03 -0.03 0.02 -0.04 3.93 3.91 1wgoA16 SER 3 H 0.03 0.14 0.07 -0.55 8.46 8.17 1wgoA16 SER 3 HA 0.04 0.21 0.91 -0.75 4.49 4.89 1wgoA16 SER 3 HB2 0.10 -0.01 -0.05 -0.04 3.95 3.95 1wgoA16 SER 3 HB3 0.07 0.01 0.06 -0.04 3.93 4.03 1wgoA16 GLY 4 H 0.03 0.15 0.15 -0.55 8.43 8.22 1wgoA16 GLY 4 HA2 0.02 0.13 0.57 -0.51 4.01 4.22 1wgoA16 GLY 4 HA3 0.02 0.08 0.26 -0.51 4.01 3.86 1wgoA16 SER 5 H 0.01 0.12 0.14 -0.55 8.46 8.19 1wgoA16 SER 5 HA 0.02 0.17 0.64 -0.75 4.49 4.56 1wgoA16 SER 5 HB2 0.01 -0.04 0.15 -0.04 3.95 4.03 1wgoA16 SER 5 HB3 0.01 0.03 0.00 -0.04 3.93 3.93 1wgoA16 SER 6 H 0.01 0.02 0.09 -0.55 8.46 8.04 1wgoA16 SER 6 HA 0.01 0.23 0.90 -0.75 4.49 4.88 1wgoA16 SER 6 HB2 0.01 0.04 0.03 -0.04 3.95 3.98 1wgoA16 SER 6 HB3 0.01 -0.02 0.01 -0.04 3.93 3.89 1wgoA16 GLY 7 H 0.01 0.26 0.07 -0.55 8.43 8.21 1wgoA16 GLY 7 HA2 0.00 0.02 0.69 -0.51 4.01 4.21 1wgoA16 GLY 7 HA3 0.01 0.10 0.22 -0.51 4.01 3.83 1wgoA16 CYS 8 H 0.00 0.04 0.13 -0.55 8.50 8.12 1wgoA16 CYS 8 HA 0.00 0.22 0.86 -0.75 4.58 4.91 1wgoA16 CYS 8 HB2 -0.00 0.03 0.01 -0.04 2.97 2.97 1wgoA16 CYS 8 HB3 0.00 -0.01 0.00 -0.04 2.97 2.93 1wgoA16 GLU 9 H -0.00 -0.10 0.12 -0.55 8.60 8.07 1wgoA16 GLU 9 HA -0.01 0.02 0.37 -0.75 4.29 3.92 1wgoA16 GLU 9 HB2 -0.01 -0.06 0.14 -0.04 2.09 2.12 1wgoA16 GLU 9 HB3 -0.01 0.03 -0.04 -0.04 1.99 1.93 1wgoA16 GLU 9 HG2 -0.01 -0.00 0.09 -0.04 2.34 2.38 1wgoA16 GLU 9 HG3 -0.02 -0.00 0.02 -0.04 2.34 2.30 1wgoA16 GLY 10 H -0.01 0.19 0.24 -0.55 8.43 8.31 1wgoA16 GLY 10 HA2 -0.00 0.06 0.40 -0.51 4.01 3.96 1wgoA16 GLY 10 HA3 -0.00 0.12 0.38 -0.51 4.01 3.99 1wgoA16 GLY 11 H 0.00 0.25 0.21 -0.55 8.43 8.35 1wgoA16 GLY 11 HA2 -0.00 0.04 0.31 -0.51 4.01 3.85 1wgoA16 GLY 11 HA3 -0.00 0.14 0.69 -0.51 4.01 4.33 1wgoA16 VAL 12 H -0.00 0.25 0.17 -0.55 8.24 8.11 1wgoA16 VAL 12 HA 0.00 0.05 0.52 -0.75 4.13 3.95 1wgoA16 VAL 12 HB 0.00 0.12 -0.09 -0.04 2.12 2.11 1wgoA16 VAL 12 HG13 0.00 -0.02 -0.11 -0.04 0.97 0.80 1wgoA16 VAL 12 HG23 0.00 -0.02 0.06 -0.04 0.95 0.95 1wgoA16 ASP 13 H 0.00 0.11 0.14 -0.55 8.40 8.11 1wgoA16 ASP 13 HA -0.00 0.07 0.59 -0.75 4.63 4.54 1wgoA16 ASP 13 HB2 0.00 0.01 0.13 -0.04 2.71 2.81 1wgoA16 ASP 13 HB3 0.00 -0.01 0.11 -0.04 2.70 2.75 1wgoA16 MET 14 H 0.00 0.04 0.16 -0.55 8.47 8.13 1wgoA16 MET 14 HA 0.00 0.09 0.42 -0.75 4.52 4.28 1wgoA16 MET 14 HB2 0.00 0.04 0.14 -0.04 2.15 2.29 1wgoA16 MET 14 HB3 0.00 0.00 0.14 -0.04 2.03 2.13 1wgoA16 MET 14 HG2 0.00 -0.05 0.09 -0.04 2.63 2.64 1wgoA16 MET 14 HG3 0.00 0.02 -0.16 -0.04 2.56 2.38 1wgoA16 MET 14 HE3 -0.00 -0.00 0.02 -0.04 2.10 2.08 1wgoA16 GLN 15 H 0.00 0.14 0.20 -0.55 8.47 8.26 1wgoA16 GLN 15 HA 0.00 0.23 0.90 -0.75 4.36 4.73 1wgoA16 GLN 15 HB2 0.00 -0.03 0.05 -0.04 2.15 2.12 1wgoA16 GLN 15 HB3 0.00 -0.02 0.02 -0.04 2.02 1.98 1wgoA16 GLN 15 HG2 0.00 0.11 -0.36 -0.04 2.40 2.11 1wgoA16 GLN 15 HG3 0.00 -0.02 -0.05 -0.04 2.39 2.28 1wgoA16 GLN 15 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.89 1wgoA16 GLN 15 HE22 0.00 -0.00 -0.00 -0.04 7.69 7.65 1wgoA16 GLN 16 H 0.00 0.28 0.14 -0.55 8.47 8.34 1wgoA16 GLN 16 HA 0.00 0.05 0.50 -0.75 4.36 4.16 1wgoA16 GLN 16 HB2 0.00 0.13 -0.20 -0.04 2.15 2.04 1wgoA16 GLN 16 HB3 0.00 -0.01 -0.16 -0.04 2.02 1.81 1wgoA16 GLN 16 HG2 0.00 0.14 -0.20 -0.04 2.40 2.30 1wgoA16 GLN 16 HG3 0.00 -0.08 0.11 -0.04 2.39 2.39 1wgoA16 GLN 16 HE21 0.00 0.04 0.03 -0.04 6.97 7.00 1wgoA16 GLN 16 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 1wgoA16 SER 17 H 0.00 0.13 0.12 -0.55 8.46 8.16 1wgoA16 SER 17 HA 0.00 0.07 0.54 -0.75 4.49 4.34 1wgoA16 SER 17 HB2 0.00 -0.02 0.19 -0.04 3.95 4.08 1wgoA16 SER 17 HB3 0.00 0.04 0.01 -0.04 3.93 3.94 1wgoA16 GLN 18 H 0.00 0.25 0.30 -0.55 8.47 8.47 1wgoA16 GLN 18 HA 0.00 0.14 0.80 -0.75 4.36 4.55 1wgoA16 GLN 18 HB2 0.00 0.06 -0.04 -0.04 2.15 2.12 1wgoA16 GLN 18 HB3 0.00 -0.06 -0.05 -0.04 2.02 1.87 1wgoA16 GLN 18 HG2 0.00 -0.01 -0.04 -0.04 2.40 2.32 1wgoA16 GLN 18 HG3 0.00 0.06 -0.68 -0.04 2.39 1.73 1wgoA16 GLN 18 HE21 0.00 -0.01 -0.14 -0.04 6.97 6.79 1wgoA16 GLN 18 HE22 0.00 -0.00 -0.11 -0.04 7.69 7.54 1wgoA16 VAL 19 H 0.00 0.07 0.18 -0.55 8.24 7.94 1wgoA16 VAL 19 HA 0.00 0.23 0.97 -0.75 4.13 4.58 1wgoA16 VAL 19 HB 0.00 0.01 -0.04 -0.04 2.12 2.05 1wgoA16 VAL 19 HG13 0.00 -0.02 0.06 -0.04 0.97 0.97 1wgoA16 VAL 19 HG23 0.00 0.00 -0.01 -0.04 0.95 0.91 1wgoA16 GLN 20 H 0.00 0.06 0.22 -0.55 8.47 8.21 1wgoA16 GLN 20 HA 0.00 0.16 0.62 -0.75 4.36 4.39 1wgoA16 GLN 20 HB2 0.00 -0.06 -0.07 -0.04 2.15 1.98 1wgoA16 GLN 20 HB3 0.00 0.00 -0.05 -0.04 2.02 1.93 1wgoA16 GLN 20 HG2 0.00 0.23 -0.15 -0.04 2.40 2.44 1wgoA16 GLN 20 HG3 0.00 -0.04 -0.04 -0.04 2.39 2.27 1wgoA16 GLN 20 HE21 0.00 -0.03 -0.01 -0.04 6.97 6.89 1wgoA16 GLN 20 HE22 0.00 0.01 0.02 -0.04 7.69 7.69 1wgoA16 LEU 21 H 0.00 0.28 0.11 -0.55 8.37 8.21 1wgoA16 LEU 21 HA 0.00 0.02 0.48 -0.75 4.35 4.10 1wgoA16 LEU 21 HB2 0.00 0.04 0.07 -0.04 1.64 1.71 1wgoA16 LEU 21 HB3 0.00 0.11 -0.24 -0.04 1.64 1.47 1wgoA16 LEU 21 HG 0.00 0.02 -0.28 -0.04 1.64 1.35 1wgoA16 LEU 21 HD13 0.00 0.01 -0.12 -0.04 0.93 0.78 1wgoA16 LEU 21 HD23 0.00 -0.05 -0.24 -0.04 0.89 0.56 1wgoA16 GLN 22 H 0.00 0.11 0.13 -0.55 8.47 8.16 1wgoA16 GLN 22 HA 0.00 0.08 0.59 -0.75 4.36 4.27 1wgoA16 GLN 22 HB2 0.00 0.05 -0.02 -0.04 2.15 2.15 1wgoA16 GLN 22 HB3 0.00 -0.01 0.08 -0.04 2.02 2.05 1wgoA16 GLN 22 HG2 0.00 -0.04 0.12 -0.04 2.40 2.44 1wgoA16 GLN 22 HG3 0.00 0.02 0.10 -0.04 2.39 2.48 1wgoA16 GLN 22 HE21 0.00 0.00 -0.03 -0.04 6.97 6.90 1wgoA16 GLN 22 HE22 0.00 -0.00 -0.03 -0.04 7.69 7.62 1wgoA16 CYS 23 H 0.00 0.17 0.22 -0.55 8.50 8.34 1wgoA16 CYS 23 HA 0.00 0.18 0.95 -0.75 4.58 4.96 1wgoA16 CYS 23 HB2 0.00 -0.02 -0.05 -0.04 2.97 2.86 1wgoA16 CYS 23 HB3 0.01 0.04 0.05 -0.04 2.97 3.03 1wgoA16 PRO 24 HA 0.00 0.03 0.38 -0.51 4.44 4.34 1wgoA16 PRO 24 HB2 0.00 -0.09 0.18 -0.04 2.28 2.33 1wgoA16 PRO 24 HB3 0.00 -0.00 0.12 -0.04 2.02 2.10 1wgoA16 PRO 24 HG2 0.00 0.13 0.01 -0.04 2.03 2.13 1wgoA16 PRO 24 HG3 0.00 0.01 0.07 -0.04 2.03 2.07 1wgoA16 PRO 24 HD2 0.00 0.12 0.20 -0.04 3.68 3.96 1wgoA16 PRO 24 HD3 0.00 0.14 0.15 -0.04 3.65 3.90 1wgoA16 LEU 25 H 0.00 0.01 0.13 -0.55 8.37 7.97 1wgoA16 LEU 25 HA 0.01 0.03 0.38 -0.75 4.35 4.01 1wgoA16 LEU 25 HB2 0.00 -0.00 0.00 -0.04 1.64 1.60 1wgoA16 LEU 25 HB3 0.00 -0.03 0.15 -0.04 1.64 1.73 1wgoA16 LEU 25 HG 0.00 -0.06 0.08 -0.04 1.64 1.62 1wgoA16 LEU 25 HD13 0.00 0.02 -0.21 -0.04 0.93 0.69 1wgoA16 LEU 25 HD23 -0.00 -0.00 0.01 -0.04 0.89 0.85 1wgoA16 THR 26 H 0.01 0.09 0.21 -0.55 8.28 8.05 1wgoA16 THR 26 HA 0.01 0.27 0.93 -0.75 4.39 4.85 1wgoA16 THR 26 HB 0.02 0.08 -0.02 -0.04 4.32 4.36 1wgoA16 THR 26 HG23 0.01 0.06 -0.06 -0.04 1.22 1.19 1wgoA16 PRO 27 HA 0.02 -0.06 0.33 -0.51 4.44 4.22 1wgoA16 PRO 27 HB2 0.04 0.10 -0.10 -0.04 2.28 2.28 1wgoA16 PRO 27 HB3 0.04 0.05 -0.12 -0.04 2.02 1.94 1wgoA16 PRO 27 HG2 0.03 0.01 -0.00 -0.04 2.03 2.02 1wgoA16 PRO 27 HG3 0.03 0.09 0.00 -0.04 2.03 2.10 1wgoA16 PRO 27 HD2 0.02 0.11 0.19 -0.04 3.68 3.95 1wgoA16 PRO 27 HD3 0.02 0.21 0.09 -0.04 3.65 3.93 1wgoA16 PRO 28 HA 0.04 0.00 0.33 -0.51 4.44 4.31 1wgoA16 PRO 28 HB2 0.06 0.03 -0.16 -0.04 2.28 2.17 1wgoA16 PRO 28 HB3 0.07 -0.02 -0.07 -0.04 2.02 1.96 1wgoA16 PRO 28 HG2 0.02 0.15 -0.29 -0.04 2.03 1.87 1wgoA16 PRO 28 HG3 0.01 -0.01 -0.20 -0.04 2.03 1.78 1wgoA16 PRO 28 HD2 0.04 0.01 0.03 -0.04 3.68 3.72 1wgoA16 PRO 28 HD3 0.02 0.09 0.03 -0.04 3.65 3.74 1wgoA16 ARG 29 H 0.03 0.09 0.12 -0.55 8.46 8.15 1wgoA16 ARG 29 HA 0.01 0.26 0.91 -0.75 4.34 4.77 1wgoA16 ARG 29 HB2 0.02 0.15 -0.04 -0.04 1.90 1.98 1wgoA16 ARG 29 HB3 0.02 -0.12 -0.01 -0.04 1.80 1.65 1wgoA16 ARG 29 HG2 0.01 -0.04 0.05 -0.04 1.67 1.64 1wgoA16 ARG 29 HG3 0.01 0.06 0.09 -0.04 1.67 1.80 1wgoA16 ARG 29 HD2 0.02 0.05 -0.03 -0.04 3.22 3.22 1wgoA16 ARG 29 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.15 1wgoA16 GLY 30 H 0.01 0.22 0.15 -0.55 8.43 8.26 1wgoA16 GLY 30 HA2 0.01 0.12 0.31 -0.51 4.01 3.94 1wgoA16 GLY 30 HA3 0.01 -0.01 0.37 -0.51 4.01 3.88 1wgoA16 LEU 31 H 0.01 0.05 -0.49 -0.55 8.37 7.39 1wgoA16 LEU 31 HA 0.01 0.12 0.57 -0.75 4.35 4.29 1wgoA16 LEU 31 HB2 0.05 -0.04 -0.23 -0.04 1.64 1.38 1wgoA16 LEU 31 HB3 0.02 -0.02 -0.08 -0.04 1.64 1.52 1wgoA16 LEU 31 HG 0.19 -0.03 -0.24 -0.04 1.64 1.51 1wgoA16 LEU 31 HD13 0.03 0.01 -0.51 -0.04 0.93 0.42 1wgoA16 LEU 31 HD23 0.01 0.00 -0.15 -0.04 0.89 0.71 1wgoA16 GLN 32 H -0.01 0.41 0.30 -0.55 8.47 8.63 1wgoA16 GLN 32 HA -0.00 0.06 0.65 -0.75 4.36 4.32 1wgoA16 GLN 32 HB2 0.02 0.03 0.08 -0.04 2.15 2.24 1wgoA16 GLN 32 HB3 0.01 0.03 -0.26 -0.04 2.02 1.76 1wgoA16 GLN 32 HG2 0.00 -0.01 -0.20 -0.04 2.40 2.15 1wgoA16 GLN 32 HG3 0.01 -0.01 -0.10 -0.04 2.39 2.26 1wgoA16 GLN 32 HE21 -0.01 0.01 0.13 -0.04 6.97 7.06 1wgoA16 GLN 32 HE22 0.00 0.02 0.17 -0.04 7.69 7.84 1wgoA16 VAL 33 H 0.02 0.13 0.08 -0.55 8.24 7.91 1wgoA16 VAL 33 HA 0.01 0.16 0.84 -0.75 4.13 4.39 1wgoA16 VAL 33 HB 0.16 0.05 -0.13 -0.04 2.12 2.15 1wgoA16 VAL 33 HG13 -0.08 -0.01 -0.22 -0.04 0.97 0.61 1wgoA16 VAL 33 HG23 0.00 0.00 -0.18 -0.04 0.95 0.73 1wgoA16 SER 34 H 0.11 0.40 0.18 -0.55 8.46 8.60 1wgoA16 SER 34 HA 0.06 0.16 0.77 -0.75 4.49 4.73 1wgoA16 SER 34 HB2 -0.00 -0.02 0.03 -0.04 3.95 3.91 1wgoA16 SER 34 HB3 0.01 0.03 -0.24 -0.04 3.93 3.70 1wgoA16 ILE 35 H -0.07 0.19 0.11 -0.55 8.25 7.93 1wgoA16 ILE 35 HA -0.47 0.21 1.09 -0.75 4.18 4.26 1wgoA16 ILE 35 HB -0.17 -0.01 0.15 -0.04 1.89 1.82 1wgoA16 ILE 35 HG12 -1.38 0.04 -0.13 -0.04 1.49 -0.03 1wgoA16 ILE 35 HG13 -0.21 -0.11 -0.16 -0.04 1.21 0.69 1wgoA16 ILE 35 HG23 -0.32 0.03 -0.01 -0.04 0.93 0.59 1wgoA16 ILE 35 HD13 -0.06 0.01 -0.04 -0.04 0.88 0.74 1wgoA16 GLN 36 H -0.18 0.36 0.15 -0.55 8.47 8.25 1wgoA16 GLN 36 HA -0.06 -0.09 0.29 -0.75 4.36 3.74 1wgoA16 GLN 36 HB2 -0.07 -0.05 0.03 -0.04 2.15 2.01 1wgoA16 GLN 36 HB3 -0.09 0.01 0.17 -0.04 2.02 2.08 1wgoA16 GLN 36 HG2 -0.04 0.00 -0.03 -0.04 2.40 2.29 1wgoA16 GLN 36 HG3 -0.04 0.02 -0.17 -0.04 2.39 2.15 1wgoA16 GLN 36 HE21 -0.03 0.00 -0.05 -0.04 6.97 6.86 1wgoA16 GLN 36 HE22 -0.03 0.01 -0.05 -0.04 7.69 7.58 1wgoA16 GLY 37 H -0.05 -0.03 0.16 -0.55 8.43 7.97 1wgoA16 GLY 37 HA2 -0.03 -0.09 0.42 -0.51 4.01 3.80 1wgoA16 GLY 37 HA3 -0.04 0.10 0.44 -0.51 4.01 4.01 1wgoA16 GLU 38 H -0.02 0.05 0.13 -0.55 8.60 8.21 1wgoA16 GLU 38 HA -0.02 0.04 0.43 -0.75 4.29 3.98 1wgoA16 GLU 38 HB2 -0.01 -0.01 0.14 -0.04 2.09 2.17 1wgoA16 GLU 38 HB3 -0.01 -0.02 0.19 -0.04 1.99 2.11 1wgoA16 GLU 38 HG2 -0.01 -0.02 -0.29 -0.04 2.34 1.98 1wgoA16 GLU 38 HG3 -0.00 0.03 -0.02 -0.04 2.34 2.30 1wgoA16 ALA 39 H -0.03 0.20 0.24 -0.55 8.40 8.26 1wgoA16 ALA 39 HA -0.01 0.10 0.90 -0.75 4.34 4.58 1wgoA16 ALA 39 HB3 -0.04 0.02 0.00 -0.04 1.41 1.36 1wgoA16 VAL 40 H 0.00 0.16 0.11 -0.55 8.24 7.97 1wgoA16 VAL 40 HA 0.02 0.17 0.78 -0.75 4.13 4.35 1wgoA16 VAL 40 HB 0.01 0.01 0.01 -0.04 2.12 2.11 1wgoA16 VAL 40 HG13 0.00 0.02 -0.05 -0.04 0.97 0.90 1wgoA16 VAL 40 HG23 0.00 0.01 0.09 -0.04 0.95 1.01 1wgoA16 ALA 41 H 0.01 0.06 0.07 -0.55 8.40 8.00 1wgoA16 ALA 41 HA 0.03 0.28 0.87 -0.75 4.34 4.77 1wgoA16 ALA 41 HB3 0.01 -0.00 0.01 -0.04 1.41 1.39 1wgoA16 VAL 42 H 0.05 0.55 0.28 -0.55 8.24 8.56 1wgoA16 VAL 42 HA 0.03 0.16 0.87 -0.75 4.13 4.43 1wgoA16 VAL 42 HB 0.09 0.06 0.02 -0.04 2.12 2.24 1wgoA16 VAL 42 HG13 0.08 -0.04 -0.10 -0.04 0.97 0.87 1wgoA16 VAL 42 HG23 0.02 -0.01 -0.08 -0.04 0.95 0.84 1wgoA16 ARG 43 H 0.03 0.12 0.14 -0.55 8.46 8.20 1wgoA16 ARG 43 HA 0.04 0.20 0.63 -0.75 4.34 4.46 1wgoA16 ARG 43 HB2 0.02 -0.07 0.03 -0.04 1.90 1.84 1wgoA16 ARG 43 HB3 0.02 0.13 -0.11 -0.04 1.80 1.80 1wgoA16 ARG 43 HG2 0.01 0.06 -0.03 -0.04 1.67 1.67 1wgoA16 ARG 43 HG3 0.02 0.03 -0.08 -0.04 1.67 1.60 1wgoA16 ARG 43 HD2 0.02 -0.08 -0.06 -0.04 3.22 3.05 1wgoA16 ARG 43 HD3 0.01 0.00 -0.00 -0.04 3.22 3.18 1wgoA16 PRO 44 HA 0.12 -0.03 0.23 -0.51 4.44 4.25 1wgoA16 PRO 44 HB2 0.06 0.18 -0.12 -0.04 2.28 2.37 1wgoA16 PRO 44 HB3 0.08 0.01 -0.19 -0.04 2.02 1.88 1wgoA16 PRO 44 HG2 0.03 0.03 0.04 -0.04 2.03 2.09 1wgoA16 PRO 44 HG3 0.04 -0.03 -0.06 -0.04 2.03 1.93 1wgoA16 PRO 44 HD2 0.03 0.06 0.05 -0.04 3.68 3.78 1wgoA16 PRO 44 HD3 0.04 0.37 0.02 -0.04 3.65 4.04 1wgoA16 GLY 45 H 0.07 -0.01 0.20 -0.55 8.43 8.14 1wgoA16 GLY 45 HA2 -0.04 0.22 0.34 -0.51 4.01 4.03 1wgoA16 GLY 45 HA3 -0.01 0.19 0.84 -0.51 4.01 4.52 1wgoA16 GLU 46 H 0.01 0.21 0.09 -0.55 8.60 8.36 1wgoA16 GLU 46 HA -0.03 0.14 0.73 -0.75 4.29 4.38 1wgoA16 GLU 46 HB2 0.02 0.14 0.17 -0.04 2.09 2.38 1wgoA16 GLU 46 HB3 -0.01 0.02 -0.08 -0.04 1.99 1.88 1wgoA16 GLU 46 HG2 0.00 0.04 -0.26 -0.04 2.34 2.08 1wgoA16 GLU 46 HG3 0.01 -0.11 -0.00 -0.04 2.34 2.19 1wgoA16 ASP 47 H -0.06 0.19 0.09 -0.55 8.40 8.07 1wgoA16 ASP 47 HA -0.13 0.06 0.16 -0.75 4.63 3.97 1wgoA16 ASP 47 HB2 -0.05 -0.02 0.15 -0.04 2.71 2.75 1wgoA16 ASP 47 HB3 -0.06 0.01 0.03 -0.04 2.70 2.64 1wgoA16 VAL 48 H -0.08 0.50 0.67 -0.55 8.24 8.78 1wgoA16 VAL 48 HA -0.05 0.00 0.50 -0.75 4.13 3.82 1wgoA16 VAL 48 HB 0.01 0.01 0.15 -0.04 2.12 2.25 1wgoA16 VAL 48 HG13 0.12 -0.04 0.01 -0.04 0.97 1.02 1wgoA16 VAL 48 HG23 -0.19 0.00 -0.06 -0.04 0.95 0.66 1wgoA16 LEU 49 H -0.12 0.16 0.21 -0.55 8.37 8.08 1wgoA16 LEU 49 HA 0.02 0.31 0.87 -0.75 4.35 4.79 1wgoA16 LEU 49 HB2 -0.07 -0.01 0.12 -0.04 1.64 1.64 1wgoA16 LEU 49 HB3 -0.04 -0.05 -0.09 -0.04 1.64 1.42 1wgoA16 LEU 49 HG -0.03 -0.00 -0.06 -0.04 1.64 1.50 1wgoA16 LEU 49 HD13 -0.01 -0.02 -0.18 -0.04 0.93 0.68 1wgoA16 LEU 49 HD23 -0.03 0.03 -0.41 -0.04 0.89 0.44 1wgoA16 PHE 50 H 0.12 0.32 0.13 -0.55 8.34 8.35 1wgoA16 PHE 50 HA -0.04 0.25 1.17 -0.75 4.62 5.24 1wgoA16 PHE 50 HB2 -0.08 0.05 0.14 -0.04 3.15 3.21 1wgoA16 PHE 50 HB3 -0.08 -0.05 -0.06 -0.04 3.06 2.82 1wgoA16 PHE 50 HD2 -0.04 0.06 -0.26 -0.04 7.28 7.00 1wgoA16 PHE 50 HE2 0.00 -0.01 -0.22 -0.04 7.38 7.11 1wgoA16 PHE 50 HZ 0.05 -0.02 -0.17 -0.04 7.32 7.14 1wgoA16 VAL 51 H -0.02 0.49 0.19 -0.55 8.24 8.35 1wgoA16 VAL 51 HA -0.02 0.08 0.73 -0.75 4.13 4.16 1wgoA16 VAL 51 HB -0.03 -0.03 -0.06 -0.04 2.12 1.96 1wgoA16 VAL 51 HG13 -0.03 0.02 -0.19 -0.04 0.97 0.73 1wgoA16 VAL 51 HG23 -0.04 -0.01 -0.12 -0.04 0.95 0.75 1wgoA16 VAL 52 H -0.06 0.17 0.13 -0.55 8.24 7.94 1wgoA16 VAL 52 HA -0.06 0.20 0.90 -0.75 4.13 4.41 1wgoA16 VAL 52 HB -0.16 0.02 -0.05 -0.04 2.12 1.88 1wgoA16 VAL 52 HG13 -0.15 -0.02 -0.01 -0.04 0.97 0.74 1wgoA16 VAL 52 HG23 -0.28 0.01 -0.12 -0.04 0.95 0.52 1wgoA16 ARG 53 H -0.06 0.45 0.24 -0.55 8.46 8.54 1wgoA16 ARG 53 HA -0.04 0.08 0.67 -0.75 4.34 4.30 1wgoA16 ARG 53 HB2 -0.02 0.05 -0.22 -0.04 1.90 1.66 1wgoA16 ARG 53 HB3 -0.02 0.01 -0.10 -0.04 1.80 1.66 1wgoA16 ARG 53 HG2 -0.01 0.03 -0.22 -0.04 1.67 1.43 1wgoA16 ARG 53 HG3 -0.01 -0.07 0.13 -0.04 1.67 1.68 1wgoA16 ARG 53 HD2 -0.01 -0.01 -0.04 -0.04 3.22 3.12 1wgoA16 ARG 53 HD3 -0.01 -0.04 -0.09 -0.04 3.22 3.04 1wgoA16 GLN 54 H -0.01 0.23 0.17 -0.55 8.47 8.32 1wgoA16 GLN 54 HA 0.00 0.35 0.96 -0.75 4.36 4.91 1wgoA16 GLN 54 HB2 0.01 -0.02 -0.11 -0.04 2.15 1.99 1wgoA16 GLN 54 HB3 0.02 -0.04 0.04 -0.04 2.02 1.99 1wgoA16 GLN 54 HG2 0.03 -0.30 0.05 -0.04 2.40 2.13 1wgoA16 GLN 54 HG3 0.03 0.26 0.01 -0.04 2.39 2.65 1wgoA16 GLN 54 HE21 0.08 0.04 -0.14 -0.04 6.97 6.90 1wgoA16 GLN 54 HE22 0.17 -0.02 -0.13 -0.04 7.69 7.66 1wgoA16 GLU 55 H 0.01 0.31 0.11 -0.55 8.60 8.49 1wgoA16 GLU 55 HA 0.01 0.18 0.61 -0.75 4.29 4.33 1wgoA16 GLU 55 HB2 0.01 0.04 0.03 -0.04 2.09 2.12 1wgoA16 GLU 55 HB3 0.01 0.07 0.07 -0.04 1.99 2.09 1wgoA16 GLU 55 HG2 0.01 -0.03 -0.18 -0.04 2.34 2.10 1wgoA16 GLU 55 HG3 0.01 0.07 -0.26 -0.04 2.34 2.13 1wgoA16 GLN 56 H 0.02 0.08 -0.02 -0.55 8.47 8.00 1wgoA16 GLN 56 HA 0.01 0.29 0.79 -0.75 4.36 4.70 1wgoA16 GLN 56 HB2 0.02 -0.06 0.04 -0.04 2.15 2.10 1wgoA16 GLN 56 HB3 0.02 0.04 0.16 -0.04 2.02 2.20 1wgoA16 GLN 56 HG2 0.01 0.08 -0.03 -0.04 2.40 2.43 1wgoA16 GLN 56 HG3 0.01 -0.05 -0.23 -0.04 2.39 2.07 1wgoA16 GLN 56 HE21 0.01 0.01 0.01 -0.04 6.97 6.96 1wgoA16 GLN 56 HE22 0.01 0.01 -0.00 -0.04 7.69 7.67 1wgoA16 GLY 57 H 0.02 0.11 -0.45 -0.55 8.43 7.56 1wgoA16 GLY 57 HA2 0.03 0.14 0.68 -0.51 4.01 4.36 1wgoA16 GLY 57 HA3 0.04 -0.03 0.22 -0.51 4.01 3.73 1wgoA16 ASP 58 H 0.02 0.21 0.07 -0.55 8.40 8.16 1wgoA16 ASP 58 HA 0.02 0.22 0.82 -0.75 4.63 4.93 1wgoA16 ASP 58 HB2 0.01 0.03 -0.10 -0.04 2.71 2.62 1wgoA16 ASP 58 HB3 0.01 0.02 0.04 -0.04 2.70 2.73 1wgoA16 VAL 59 H 0.02 0.06 0.05 -0.55 8.24 7.82 1wgoA16 VAL 59 HA 0.03 0.04 0.44 -0.75 4.13 3.89 1wgoA16 VAL 59 HB 0.02 0.23 -0.09 -0.04 2.12 2.23 1wgoA16 VAL 59 HG13 0.01 -0.02 -0.04 -0.04 0.97 0.89 1wgoA16 VAL 59 HG23 0.02 -0.02 -0.05 -0.04 0.95 0.86 1wgoA16 LEU 60 H 0.03 0.29 0.16 -0.55 8.37 8.31 1wgoA16 LEU 60 HA 0.01 0.10 0.42 -0.75 4.35 4.13 1wgoA16 LEU 60 HB2 0.01 -0.02 0.13 -0.04 1.64 1.72 1wgoA16 LEU 60 HB3 0.02 0.21 -0.21 -0.04 1.64 1.62 1wgoA16 LEU 60 HG 0.02 -0.10 -0.45 -0.04 1.64 1.07 1wgoA16 LEU 60 HD13 0.02 0.07 -0.15 -0.04 0.93 0.83 1wgoA16 LEU 60 HD23 0.08 -0.03 -0.23 -0.04 0.89 0.67 1wgoA16 THR 61 H -0.01 0.19 0.07 -0.55 8.28 7.98 1wgoA16 THR 61 HA -0.01 0.19 0.92 -0.75 4.39 4.73 1wgoA16 THR 61 HB -0.01 0.05 0.02 -0.04 4.32 4.34 1wgoA16 THR 61 HG23 -0.02 -0.00 0.16 -0.04 1.22 1.32 1wgoA16 THR 62 H -0.08 0.25 -0.05 -0.55 8.28 7.84 1wgoA16 THR 62 HA -0.16 0.17 0.90 -0.75 4.39 4.54 1wgoA16 THR 62 HB -0.24 -0.04 -0.05 -0.04 4.32 3.96 1wgoA16 THR 62 HG23 -0.54 0.01 -0.30 -0.04 1.22 0.35 1wgoA16 LYS 63 H -0.18 0.19 0.06 -0.55 8.42 7.93 1wgoA16 LYS 63 HA -0.16 0.07 0.68 -0.75 4.32 4.15 1wgoA16 LYS 63 HB2 -0.09 0.01 0.13 -0.04 1.87 1.87 1wgoA16 LYS 63 HB3 -0.06 0.10 -0.01 -0.04 1.79 1.78 1wgoA16 LYS 63 HG2 -0.08 -0.12 -0.04 -0.04 1.46 1.17 1wgoA16 LYS 63 HG3 -0.06 0.05 0.02 -0.04 1.46 1.43 1wgoA16 LYS 63 HD2 -0.04 0.05 -0.06 -0.04 1.69 1.61 1wgoA16 LYS 63 HD3 -0.04 -0.01 -0.09 -0.04 1.68 1.50 1wgoA16 LYS 63 HE2 -0.02 0.02 -0.07 -0.04 2.99 2.88 1wgoA16 LYS 63 HE3 -0.04 -0.06 -0.10 -0.04 2.99 2.75 1wgoA16 TYR 64 H 0.03 0.47 0.43 -0.55 8.29 8.67 1wgoA16 TYR 64 HA 0.01 0.36 0.94 -0.75 4.56 5.11 1wgoA16 TYR 64 HB2 0.07 -0.04 0.06 -0.04 3.06 3.10 1wgoA16 TYR 64 HB3 0.02 -0.01 -0.06 -0.04 2.98 2.89 1wgoA16 TYR 64 HD2 0.02 0.04 -0.13 -0.04 7.15 7.05 1wgoA16 TYR 64 HE2 0.01 -0.17 -0.03 -0.04 6.85 6.62 1wgoA16 GLN 65 H 0.10 0.62 0.35 -0.55 8.47 9.01 1wgoA16 GLN 65 HA 0.04 0.19 1.09 -0.75 4.36 4.92 1wgoA16 GLN 65 HB2 0.00 0.04 0.01 -0.04 2.15 2.15 1wgoA16 GLN 65 HB3 0.01 -0.13 0.29 -0.04 2.02 2.15 1wgoA16 GLN 65 HG2 -0.02 0.00 -0.31 -0.04 2.40 2.03 1wgoA16 GLN 65 HG3 -0.03 0.05 -0.03 -0.04 2.39 2.34 1wgoA16 GLN 65 HE21 -0.02 0.02 -0.04 -0.04 6.97 6.89 1wgoA16 GLN 65 HE22 -0.01 0.00 -0.03 -0.04 7.69 7.61 1wgoA16 VAL 66 H 0.09 0.34 0.23 -0.55 8.24 8.35 1wgoA16 VAL 66 HA -0.04 0.19 0.80 -0.75 4.13 4.33 1wgoA16 VAL 66 HB 0.22 -0.01 0.14 -0.04 2.12 2.43 1wgoA16 VAL 66 HG13 -0.11 -0.00 -0.18 -0.04 0.97 0.63 1wgoA16 VAL 66 HG23 0.06 -0.02 -0.10 -0.04 0.95 0.85 1wgoA16 ASP 67 H -0.08 0.63 0.36 -0.55 8.40 8.76 1wgoA16 ASP 67 HA -0.06 0.15 1.09 -0.75 4.63 5.06 1wgoA16 ASP 67 HB2 -0.04 0.01 -0.01 -0.04 2.71 2.64 1wgoA16 ASP 67 HB3 -0.05 0.04 0.21 -0.04 2.70 2.85 1wgoA16 LEU 68 H -0.06 0.42 0.24 -0.55 8.37 8.42 1wgoA16 LEU 68 HA -0.14 0.13 0.58 -0.75 4.35 4.17 1wgoA16 LEU 68 HB2 -0.08 -0.04 0.23 -0.04 1.64 1.70 1wgoA16 LEU 68 HB3 -0.25 -0.06 0.04 -0.04 1.64 1.33 1wgoA16 LEU 68 HG -1.01 -0.01 -0.02 -0.04 1.64 0.55 1wgoA16 LEU 68 HD13 -0.59 0.02 -0.11 -0.04 0.93 0.20 1wgoA16 LEU 68 HD23 -0.08 0.07 -0.16 -0.04 0.89 0.67 1wgoA16 GLY 69 H 0.02 0.07 -0.04 -0.55 8.43 7.93 1wgoA16 GLY 69 HA2 0.05 0.03 0.32 -0.51 4.01 3.91 1wgoA16 GLY 69 HA3 0.10 0.27 0.78 -0.51 4.01 4.65 1wgoA16 ASP 70 H 0.22 0.18 -0.53 -0.55 8.40 7.72 1wgoA16 ASP 70 HA 0.25 0.13 0.40 -0.75 4.63 4.66 1wgoA16 ASP 70 HB2 0.34 0.08 0.08 -0.04 2.71 3.17 1wgoA16 ASP 70 HB3 0.28 -0.10 0.10 -0.04 2.70 2.95 1wgoA16 GLY 71 H 0.20 -0.06 0.02 -0.55 8.43 8.04 1wgoA16 GLY 71 HA2 0.10 0.16 0.33 -0.51 4.01 4.10 1wgoA16 GLY 71 HA3 0.13 0.08 0.33 -0.51 4.01 4.04 1wgoA16 PHE 72 H 0.19 -0.06 0.06 -0.55 8.34 7.98 1wgoA16 PHE 72 HA 0.03 0.25 0.99 -0.75 4.62 5.14 1wgoA16 PHE 72 HB2 0.20 0.00 -0.02 -0.04 3.15 3.29 1wgoA16 PHE 72 HB3 -0.11 -0.07 0.13 -0.04 3.06 2.97 1wgoA16 PHE 72 HD2 0.02 0.01 -0.02 -0.04 7.28 7.25 1wgoA16 PHE 72 HE2 0.09 0.04 -0.02 -0.04 7.38 7.44 1wgoA16 PHE 72 HZ 0.06 0.01 -0.01 -0.04 7.32 7.34 1wgoA16 LYS 73 H -0.28 0.27 0.08 -0.55 8.42 7.93 1wgoA16 LYS 73 HA -0.17 0.23 1.08 -0.75 4.32 4.71 1wgoA16 LYS 73 HB2 -0.12 0.01 0.13 -0.04 1.87 1.85 1wgoA16 LYS 73 HB3 -0.11 0.05 0.01 -0.04 1.79 1.70 1wgoA16 LYS 73 HG2 -0.04 0.03 -0.07 -0.04 1.46 1.34 1wgoA16 LYS 73 HG3 -0.05 0.02 -0.16 -0.04 1.46 1.23 1wgoA16 LYS 73 HD2 0.01 0.01 -0.31 -0.04 1.69 1.36 1wgoA16 LYS 73 HD3 -0.01 -0.19 -0.54 -0.04 1.68 0.90 1wgoA16 LYS 73 HE2 0.01 0.07 -0.10 -0.04 2.99 2.92 1wgoA16 LYS 73 HE3 -0.04 0.00 -0.04 -0.04 2.99 2.88 1wgoA16 ALA 74 H -0.22 0.44 0.25 -0.55 8.40 8.31 1wgoA16 ALA 74 HA -0.34 0.20 0.92 -0.75 4.34 4.38 1wgoA16 ALA 74 HB3 -0.49 -0.01 -0.04 -0.04 1.41 0.83 1wgoA16 MET 75 H -0.41 0.21 0.13 -0.55 8.47 7.86 1wgoA16 MET 75 HA -0.07 0.16 1.10 -0.75 4.52 4.96 1wgoA16 MET 75 HB2 -0.10 0.01 -0.07 -0.04 2.15 1.95 1wgoA16 MET 75 HB3 -0.14 -0.03 0.15 -0.04 2.03 1.97 1wgoA16 MET 75 HG2 -0.03 0.07 -0.25 -0.04 2.63 2.38 1wgoA16 MET 75 HG3 -0.03 0.04 -0.05 -0.04 2.56 2.48 1wgoA16 MET 75 HE3 -0.04 -0.01 -0.10 -0.04 2.10 1.91 1wgoA16 TYR 76 H 0.22 0.24 0.20 -0.55 8.29 8.41 1wgoA16 TYR 76 HA 0.03 0.22 0.92 -0.75 4.56 4.98 1wgoA16 TYR 76 HB2 0.06 -0.05 -0.01 -0.04 3.06 3.01 1wgoA16 TYR 76 HB3 0.04 0.03 0.06 -0.04 2.98 3.06 1wgoA16 TYR 76 HD2 0.01 0.02 -0.05 -0.04 7.15 7.09 1wgoA16 TYR 76 HE2 0.00 0.04 -0.08 -0.04 6.85 6.77 1wgoA16 VAL 77 H 0.19 0.29 0.15 -0.55 8.24 8.31 1wgoA16 VAL 77 HA 0.25 0.12 0.91 -0.75 4.13 4.64 1wgoA16 VAL 77 HB 0.03 0.05 -0.13 -0.04 2.12 2.03 1wgoA16 VAL 77 HG13 0.05 0.02 0.02 -0.04 0.97 1.02 1wgoA16 VAL 77 HG23 0.02 -0.01 -0.12 -0.04 0.95 0.79 1wgoA16 ASN 78 H 0.35 0.28 0.17 -0.55 8.53 8.78 1wgoA16 ASN 78 HA 0.20 0.04 0.37 -0.75 4.76 4.61 1wgoA16 ASN 78 HB2 0.08 0.14 -0.30 -0.04 2.88 2.75 1wgoA16 ASN 78 HB3 0.07 -0.06 0.29 -0.04 2.79 3.04 1wgoA16 ASN 78 HD21 0.04 0.02 -0.02 -0.04 7.03 7.03 1wgoA16 ASN 78 HD22 0.03 0.08 0.04 -0.04 7.74 7.85 1wgoA16 LEU 79 H 0.10 0.12 -0.15 -0.55 8.37 7.89 1wgoA16 LEU 79 HA 0.03 0.14 0.30 -0.75 4.35 4.06 1wgoA16 LEU 79 HB2 -0.17 -0.07 0.04 -0.04 1.64 1.41 1wgoA16 LEU 79 HB3 -0.09 0.10 -0.09 -0.04 1.64 1.52 1wgoA16 LEU 79 HG -0.20 0.04 -0.04 -0.04 1.64 1.40 1wgoA16 LEU 79 HD13 -0.07 0.05 -0.01 -0.04 0.93 0.85 1wgoA16 LEU 79 HD23 -0.04 -0.04 -0.15 -0.04 0.89 0.62 1wgoA16 THR 80 H -0.01 0.04 -0.24 -0.55 8.28 7.52 1wgoA16 THR 80 HA -0.01 0.11 0.33 -0.75 4.39 4.06 1wgoA16 THR 80 HB 0.00 0.09 0.03 -0.04 4.32 4.41 1wgoA16 THR 80 HG23 -0.02 -0.01 -0.01 -0.04 1.22 1.14 1wgoA16 LEU 81 H 0.04 0.15 -0.55 -0.55 8.37 7.46 1wgoA16 LEU 81 HA 0.02 0.12 0.59 -0.75 4.35 4.32 1wgoA16 LEU 81 HB2 0.04 -0.13 0.11 -0.04 1.64 1.61 1wgoA16 LEU 81 HB3 0.04 0.12 0.17 -0.04 1.64 1.93 1wgoA16 LEU 81 HG 0.02 0.02 0.07 -0.04 1.64 1.71 1wgoA16 LEU 81 HD13 0.03 -0.02 0.02 -0.04 0.93 0.91 1wgoA16 LEU 81 HD23 0.02 0.00 -0.11 -0.04 0.89 0.77 1wgoA16 THR 82 H 0.04 0.44 0.13 -0.55 8.28 8.34 1wgoA16 THR 82 HA 0.03 0.07 0.49 -0.75 4.39 4.22 1wgoA16 THR 82 HB 0.05 -0.01 0.13 -0.04 4.32 4.44 1wgoA16 THR 82 HG23 0.06 -0.01 0.04 -0.04 1.22 1.27 1wgoA16 GLY 83 H 0.01 0.42 -0.38 -0.55 8.43 7.94 1wgoA16 GLY 83 HA2 -0.00 -0.02 0.21 -0.51 4.01 3.69 1wgoA16 GLY 83 HA3 0.01 0.04 0.28 -0.51 4.01 3.83 1wgoA16 GLU 84 H 0.01 0.03 -0.54 -0.55 8.60 7.55 1wgoA16 GLU 84 HA 0.01 0.23 0.93 -0.75 4.29 4.70 1wgoA16 GLU 84 HB2 0.05 -0.12 0.05 -0.04 2.09 2.03 1wgoA16 GLU 84 HB3 0.05 0.03 -0.01 -0.04 1.99 2.01 1wgoA16 GLU 84 HG2 0.02 0.06 -0.06 -0.04 2.34 2.32 1wgoA16 GLU 84 HG3 0.03 0.21 -0.06 -0.04 2.34 2.48 1wgoA16 PRO 85 HA -0.06 0.06 0.41 -0.51 4.44 4.34 1wgoA16 PRO 85 HB2 -0.01 -0.03 -0.14 -0.04 2.28 2.06 1wgoA16 PRO 85 HB3 -0.02 0.01 -0.02 -0.04 2.02 1.94 1wgoA16 PRO 85 HG2 -0.00 0.01 0.00 -0.04 2.03 2.00 1wgoA16 PRO 85 HG3 -0.01 0.05 0.02 -0.04 2.03 2.04 1wgoA16 PRO 85 HD2 0.00 0.10 0.24 -0.04 3.68 3.98 1wgoA16 PRO 85 HD3 -0.01 0.27 0.12 -0.04 3.65 3.98 1wgoA16 ILE 86 H -0.06 0.35 0.20 -0.55 8.25 8.19 1wgoA16 ILE 86 HA -0.13 0.13 0.64 -0.75 4.18 4.06 1wgoA16 ILE 86 HB -0.03 -0.04 0.23 -0.04 1.89 2.00 1wgoA16 ILE 86 HG12 -1.29 -0.01 -0.04 -0.04 1.49 0.11 1wgoA16 ILE 86 HG13 -0.46 0.02 -0.00 -0.04 1.21 0.73 1wgoA16 ILE 86 HG23 -0.04 0.02 -0.16 -0.04 0.93 0.71 1wgoA16 ILE 86 HD13 -0.28 -0.02 -0.05 -0.04 0.88 0.48 1wgoA16 ARG 87 H 0.06 0.25 0.16 -0.55 8.46 8.38 1wgoA16 ARG 87 HA 0.04 0.29 0.65 -0.75 4.34 4.56 1wgoA16 ARG 87 HB2 0.02 0.02 0.01 -0.04 1.90 1.90 1wgoA16 ARG 87 HB3 0.02 -0.04 0.05 -0.04 1.80 1.79 1wgoA16 ARG 87 HG2 -0.05 -0.06 -0.17 -0.04 1.67 1.35 1wgoA16 ARG 87 HG3 -0.03 0.11 -0.11 -0.04 1.67 1.60 1wgoA16 ARG 87 HD2 -0.03 0.02 -0.06 -0.04 3.22 3.12 1wgoA16 ARG 87 HD3 -0.01 -0.00 -0.05 -0.04 3.22 3.12 1wgoA16 HIS 88 H 0.00 0.60 0.23 -0.55 8.41 8.70 1wgoA16 HIS 88 HA -0.36 0.04 0.48 -0.75 4.63 4.05 1wgoA16 HIS 88 HB2 -0.17 0.10 -0.11 -0.04 3.26 3.04 1wgoA16 HIS 88 HB3 -0.09 0.03 -0.20 -0.04 3.20 2.89 1wgoA16 HIS 88 HD2 -0.75 -0.02 -0.38 -0.04 6.97 5.77 1wgoA16 HIS 88 HE1 -0.17 -0.13 -0.03 -0.04 7.75 7.38 1wgoA16 ARG 89 H -1.14 0.22 0.12 -0.55 8.46 7.11 1wgoA16 ARG 89 HA -0.40 0.21 0.77 -0.75 4.34 4.17 1wgoA16 ARG 89 HB2 -0.20 0.04 -0.26 -0.04 1.90 1.43 1wgoA16 ARG 89 HB3 -0.22 -0.02 -0.45 -0.04 1.80 1.07 1wgoA16 ARG 89 HG2 -0.29 -0.04 -0.12 -0.04 1.67 1.17 1wgoA16 ARG 89 HG3 -0.41 -0.03 -0.06 -0.04 1.67 1.14 1wgoA16 ARG 89 HD2 -0.13 0.11 -0.10 -0.04 3.22 3.06 1wgoA16 ARG 89 HD3 -0.15 -0.03 -0.08 -0.04 3.22 2.93 1wgoA16 TYR 90 H -0.15 0.07 0.12 -0.55 8.29 7.78 1wgoA16 TYR 90 HA -0.21 0.15 0.78 -0.75 4.56 4.53 1wgoA16 TYR 90 HB2 -0.05 -0.06 0.03 -0.04 3.06 2.94 1wgoA16 TYR 90 HB3 -0.06 0.10 0.06 -0.04 2.98 3.03 1wgoA16 TYR 90 HD2 -0.30 -0.02 -0.02 -0.04 7.15 6.77 1wgoA16 TYR 90 HE2 -0.21 -0.06 -0.06 -0.04 6.85 6.48 1wgoA16 GLU 91 H 0.19 0.08 0.14 -0.55 8.60 8.46 1wgoA16 GLU 91 HA 0.04 0.22 0.80 -0.75 4.29 4.60 1wgoA16 GLU 91 HB2 0.10 -0.05 0.13 -0.04 2.09 2.23 1wgoA16 GLU 91 HB3 0.05 0.04 -0.00 -0.04 1.99 2.03 1wgoA16 GLU 91 HG2 0.01 0.05 -0.08 -0.04 2.34 2.27 1wgoA16 GLU 91 HG3 0.02 -0.07 -0.15 -0.04 2.34 2.10 1wgoA16 SER 92 H 0.19 0.00 0.15 -0.55 8.46 8.26 1wgoA16 SER 92 HA 0.08 0.24 0.91 -0.75 4.49 4.96 1wgoA16 SER 92 HB2 0.10 -0.07 0.09 -0.04 3.95 4.02 1wgoA16 SER 92 HB3 0.05 0.14 0.07 -0.04 3.93 4.14 1wgoA16 PRO 93 HA 0.07 0.09 0.34 -0.51 4.44 4.44 1wgoA16 PRO 93 HB2 0.00 -0.02 -0.12 -0.04 2.28 2.10 1wgoA16 PRO 93 HB3 0.03 0.29 0.01 -0.04 2.02 2.32 1wgoA16 PRO 93 HG2 0.00 0.01 0.03 -0.04 2.03 2.03 1wgoA16 PRO 93 HG3 0.02 -0.04 0.11 -0.04 2.03 2.07 1wgoA16 PRO 93 HD2 0.03 0.06 0.23 -0.04 3.68 3.96 1wgoA16 PRO 93 HD3 0.04 0.17 0.21 -0.04 3.65 4.03 1wgoA16 GLY 94 H -0.03 0.36 0.15 -0.55 8.43 8.36 1wgoA16 GLY 94 HA2 -0.11 -0.08 0.41 -0.51 4.01 3.72 1wgoA16 GLY 94 HA3 -0.24 0.24 0.88 -0.51 4.01 4.38 1wgoA16 ILE 95 H -0.12 0.07 0.18 -0.55 8.25 7.83 1wgoA16 ILE 95 HA -0.02 0.21 0.67 -0.75 4.18 4.29 1wgoA16 ILE 95 HB -0.03 -0.04 0.15 -0.04 1.89 1.93 1wgoA16 ILE 95 HG12 0.02 0.02 -0.01 -0.04 1.49 1.47 1wgoA16 ILE 95 HG13 0.03 -0.03 0.06 -0.04 1.21 1.23 1wgoA16 ILE 95 HG23 0.17 -0.00 -0.22 -0.04 0.93 0.83 1wgoA16 ILE 95 HD13 -0.03 -0.02 0.08 -0.04 0.88 0.88 1wgoA16 TYR 96 H 0.11 0.54 0.44 -0.55 8.29 8.83 1wgoA16 TYR 96 HA -0.05 0.18 0.95 -0.75 4.56 4.88 1wgoA16 TYR 96 HB2 -0.14 -0.06 0.15 -0.04 3.06 2.97 1wgoA16 TYR 96 HB3 -0.00 0.10 0.07 -0.04 2.98 3.11 1wgoA16 TYR 96 HD2 -0.38 -0.03 0.03 -0.04 7.15 6.73 1wgoA16 TYR 96 HE2 -0.23 -0.02 -0.01 -0.04 6.85 6.55 1wgoA16 ARG 97 H 0.11 0.19 0.19 -0.55 8.46 8.39 1wgoA16 ARG 97 HA -0.40 0.15 0.99 -0.75 4.34 4.33 1wgoA16 ARG 97 HB2 -0.02 -0.02 0.04 -0.04 1.90 1.87 1wgoA16 ARG 97 HB3 -0.06 -0.01 0.15 -0.04 1.80 1.84 1wgoA16 ARG 97 HG2 -0.97 0.02 -0.02 -0.04 1.67 0.66 1wgoA16 ARG 97 HG3 -0.08 -0.02 -0.05 -0.04 1.67 1.48 1wgoA16 ARG 97 HD2 -0.26 0.05 -0.44 -0.04 3.22 2.53 1wgoA16 ARG 97 HD3 -0.19 -0.02 -0.13 -0.04 3.22 2.84 1wgoA16 VAL 98 H -0.24 0.69 0.39 -0.55 8.24 8.53 1wgoA16 VAL 98 HA -0.13 0.45 1.14 -0.75 4.13 4.83 1wgoA16 VAL 98 HB -0.10 -0.00 0.09 -0.04 2.12 2.07 1wgoA16 VAL 98 HG13 -0.52 -0.01 -0.19 -0.04 0.97 0.21 1wgoA16 VAL 98 HG23 -0.01 0.01 -0.16 -0.04 0.95 0.75 1wgoA16 SER 99 H -0.12 0.46 0.35 -0.55 8.46 8.60 1wgoA16 SER 99 HA -0.10 0.18 1.05 -0.75 4.49 4.87 1wgoA16 SER 99 HB2 -0.07 -0.02 0.06 -0.04 3.95 3.88 1wgoA16 SER 99 HB3 -0.05 0.00 0.09 -0.04 3.93 3.93 1wgoA16 VAL 100 H -0.04 0.55 0.31 -0.55 8.24 8.51 1wgoA16 VAL 100 HA -0.02 0.46 1.05 -0.75 4.13 4.87 1wgoA16 VAL 100 HB -0.06 0.01 -0.20 -0.04 2.12 1.83 1wgoA16 VAL 100 HG13 -0.02 -0.00 -0.04 -0.04 0.97 0.86 1wgoA16 VAL 100 HG23 0.06 -0.02 -0.22 -0.04 0.95 0.73 1wgoA16 ARG 101 H 0.02 0.43 0.35 -0.55 8.46 8.72 1wgoA16 ARG 101 HA 0.01 0.23 1.10 -0.75 4.34 4.92 1wgoA16 ARG 101 HB2 0.00 0.01 0.09 -0.04 1.90 1.96 1wgoA16 ARG 101 HB3 0.01 -0.03 0.12 -0.04 1.80 1.85 1wgoA16 ARG 101 HG2 0.02 0.00 0.02 -0.04 1.67 1.67 1wgoA16 ARG 101 HG3 0.01 0.03 0.07 -0.04 1.67 1.75 1wgoA16 ARG 101 HD2 0.00 -0.01 -0.00 -0.04 3.22 3.17 1wgoA16 ARG 101 HD3 0.01 -0.02 -0.05 -0.04 3.22 3.12 1wgoA16 ALA 102 H 0.01 0.48 0.37 -0.55 8.40 8.71 1wgoA16 ALA 102 HA -0.06 0.36 0.83 -0.75 4.34 4.71 1wgoA16 ALA 102 HB3 -0.04 -0.04 -0.18 -0.04 1.41 1.10 1wgoA16 GLU 103 H -0.06 0.29 0.12 -0.55 8.60 8.40 1wgoA16 GLU 103 HA 0.06 0.16 0.95 -0.75 4.29 4.70 1wgoA16 GLU 103 HB2 0.06 0.01 -0.13 -0.04 2.09 2.00 1wgoA16 GLU 103 HB3 0.01 -0.03 0.13 -0.04 1.99 2.05 1wgoA16 GLU 103 HG2 0.01 0.08 -0.22 -0.04 2.34 2.16 1wgoA16 GLU 103 HG3 0.06 0.02 0.01 -0.04 2.34 2.38 1wgoA16 ASN 104 H -0.00 0.50 0.26 -0.55 8.53 8.74 1wgoA16 ASN 104 HA -0.04 0.20 1.02 -0.75 4.76 5.19 1wgoA16 ASN 104 HB2 -0.04 0.14 0.29 -0.04 2.88 3.23 1wgoA16 ASN 104 HB3 -0.08 -0.14 0.12 -0.04 2.79 2.65 1wgoA16 ASN 104 HD21 -0.02 0.06 -0.07 -0.04 7.03 6.96 1wgoA16 ASN 104 HD22 0.00 -0.09 -0.07 -0.04 7.74 7.54 1wgoA16 THR 105 H -0.02 0.14 0.18 -0.55 8.28 8.03 1wgoA16 THR 105 HA -0.01 0.09 0.32 -0.75 4.39 4.03 1wgoA16 THR 105 HB -0.01 0.01 0.15 -0.04 4.32 4.42 1wgoA16 THR 105 HG23 -0.01 -0.02 0.05 -0.04 1.22 1.19 1wgoA16 ALA 106 H -0.01 -0.08 -0.40 -0.55 8.40 7.36 1wgoA16 ALA 106 HA 0.00 0.09 0.33 -0.75 4.34 4.01 1wgoA16 ALA 106 HB3 0.00 -0.05 -0.23 -0.04 1.41 1.09 1wgoA16 GLY 107 H 0.02 -0.07 -0.08 -0.55 8.43 7.75 1wgoA16 GLY 107 HA2 0.03 0.24 0.67 -0.51 4.01 4.45 1wgoA16 GLY 107 HA3 0.07 -0.04 0.36 -0.51 4.01 3.89 1wgoA16 HIS 108 H 0.24 0.28 0.24 -0.55 8.41 8.64 1wgoA16 HIS 108 HA -0.02 0.03 0.70 -0.75 4.63 4.59 1wgoA16 HIS 108 HB2 -0.01 0.12 0.33 -0.04 3.26 3.67 1wgoA16 HIS 108 HB3 -0.01 0.01 -0.21 -0.04 3.20 2.94 1wgoA16 HIS 108 HD2 0.00 0.00 -0.05 -0.04 6.97 6.88 1wgoA16 HIS 108 HE1 0.01 -0.00 -0.04 -0.04 7.75 7.67 1wgoA16 ASP 109 H -0.09 0.84 0.44 -0.55 8.40 9.05 1wgoA16 ASP 109 HA -0.37 0.06 0.55 -0.75 4.63 4.12 1wgoA16 ASP 109 HB2 -0.05 0.16 -0.35 -0.04 2.71 2.44 1wgoA16 ASP 109 HB3 -0.01 -0.08 -0.14 -0.04 2.70 2.43 1wgoA16 GLU 110 H -0.11 0.26 0.25 -0.55 8.60 8.46 1wgoA16 GLU 110 HA -0.01 0.33 0.88 -0.75 4.29 4.74 1wgoA16 GLU 110 HB2 -0.04 -0.01 -0.08 -0.04 2.09 1.92 1wgoA16 GLU 110 HB3 -0.04 -0.09 0.01 -0.04 1.99 1.83 1wgoA16 GLU 110 HG2 -0.01 0.04 -0.02 -0.04 2.34 2.30 1wgoA16 GLU 110 HG3 -0.01 0.04 0.05 -0.04 2.34 2.39 1wgoA16 ALA 111 H -0.01 0.43 0.40 -0.55 8.40 8.67 1wgoA16 ALA 111 HA 0.00 0.22 0.92 -0.75 4.34 4.73 1wgoA16 ALA 111 HB3 -0.00 0.07 0.10 -0.04 1.41 1.54 1wgoA16 VAL 112 H 0.02 0.27 0.26 -0.55 8.24 8.23 1wgoA16 VAL 112 HA -0.07 0.19 1.06 -0.75 4.13 4.55 1wgoA16 VAL 112 HB 0.07 0.01 0.05 -0.04 2.12 2.21 1wgoA16 VAL 112 HG13 -0.11 0.00 -0.11 -0.04 0.97 0.71 1wgoA16 VAL 112 HG23 0.01 0.02 -0.20 -0.04 0.95 0.74 1wgoA16 LEU 113 H -0.17 0.74 0.38 -0.55 8.37 8.77 1wgoA16 LEU 113 HA 0.13 0.10 0.80 -0.75 4.35 4.63 1wgoA16 LEU 113 HB2 0.07 -0.06 -0.26 -0.04 1.64 1.35 1wgoA16 LEU 113 HB3 0.11 -0.03 -0.05 -0.04 1.64 1.63 1wgoA16 LEU 113 HG 0.13 0.04 0.11 -0.04 1.64 1.89 1wgoA16 LEU 113 HD13 0.21 0.03 -0.19 -0.04 0.93 0.94 1wgoA16 LEU 113 HD23 0.21 -0.03 -0.16 -0.04 0.89 0.86 1wgoA16 PHE 114 H 0.32 0.19 0.17 -0.55 8.34 8.47 1wgoA16 PHE 114 HA 0.10 0.31 1.17 -0.75 4.62 5.45 1wgoA16 PHE 114 HB2 0.04 -0.03 0.14 -0.04 3.15 3.26 1wgoA16 PHE 114 HB3 0.04 0.03 -0.02 -0.04 3.06 3.07 1wgoA16 PHE 114 HD2 0.03 0.01 -0.12 -0.04 7.28 7.16 1wgoA16 PHE 114 HE2 0.02 0.01 -0.11 -0.04 7.38 7.26 1wgoA16 PHE 114 HZ 0.01 0.00 -0.08 -0.04 7.32 7.22 1wgoA16 VAL 115 H 0.22 0.51 0.28 -0.55 8.24 8.70 1wgoA16 VAL 115 HA 0.18 0.17 0.87 -0.75 4.13 4.59 1wgoA16 VAL 115 HB 0.34 -0.02 0.13 -0.04 2.12 2.53 1wgoA16 VAL 115 HG13 0.26 -0.00 -0.24 -0.04 0.97 0.95 1wgoA16 VAL 115 HG23 0.38 0.02 -0.14 -0.04 0.95 1.17 1wgoA16 GLN 116 H 0.11 0.26 0.14 -0.55 8.47 8.44 1wgoA16 GLN 116 HA 0.06 0.05 0.81 -0.75 4.36 4.53 1wgoA16 GLN 116 HB2 0.05 -0.02 0.06 -0.04 2.15 2.20 1wgoA16 GLN 116 HB3 0.05 0.16 0.24 -0.04 2.02 2.44 1wgoA16 GLN 116 HG2 0.03 -0.00 -0.05 -0.04 2.40 2.33 1wgoA16 GLN 116 HG3 0.02 -0.04 -0.14 -0.04 2.39 2.19 1wgoA16 GLN 116 HE21 0.00 -0.03 0.00 -0.04 6.97 6.90 1wgoA16 GLN 116 HE22 -0.00 -0.01 0.00 -0.04 7.69 7.64 1wgoA16 VAL 117 H 0.05 0.19 -0.00 -0.55 8.24 7.93 1wgoA16 VAL 117 HA 0.08 0.14 0.99 -0.75 4.13 4.59 1wgoA16 VAL 117 HB 0.17 -0.04 -0.17 -0.04 2.12 2.04 1wgoA16 VAL 117 HG13 0.12 -0.07 0.03 -0.04 0.97 1.01 1wgoA16 VAL 117 HG23 0.11 0.04 -0.31 -0.04 0.95 0.75 1wgoA16 SER 118 H 0.04 0.57 0.24 -0.55 8.46 8.77 1wgoA16 SER 118 HA 0.01 0.04 0.52 -0.75 4.49 4.32 1wgoA16 SER 118 HB2 0.02 -0.02 0.06 -0.04 3.95 3.97 1wgoA16 SER 118 HB3 0.02 0.11 0.01 -0.04 3.93 4.03 1wgoA16 GLY 119 H 0.01 0.03 0.16 -0.55 8.43 8.09 1wgoA16 GLY 119 HA2 0.02 0.26 0.80 -0.51 4.01 4.58 1wgoA16 GLY 119 HA3 0.01 0.02 0.41 -0.51 4.01 3.93 1wgoA16 PRO 120 HA 0.01 0.18 0.34 -0.51 4.44 4.46 1wgoA16 PRO 120 HB2 0.01 0.05 0.01 -0.04 2.28 2.31 1wgoA16 PRO 120 HB3 0.01 0.08 0.10 -0.04 2.02 2.17 1wgoA16 PRO 120 HG2 0.01 0.02 -0.03 -0.04 2.03 1.99 1wgoA16 PRO 120 HG3 0.01 0.07 0.06 -0.04 2.03 2.13 1wgoA16 PRO 120 HD2 0.01 0.05 0.21 -0.04 3.68 3.92 1wgoA16 PRO 120 HD3 0.02 0.19 0.20 -0.04 3.65 4.02 1wgoA16 SER 121 H 0.01 -0.03 -0.86 -0.55 8.46 7.03 1wgoA16 SER 121 HA 0.00 0.05 0.27 -0.75 4.49 4.06 1wgoA16 SER 121 HB2 0.00 0.02 0.02 -0.04 3.95 3.95 1wgoA16 SER 121 HB3 0.00 -0.04 0.04 -0.04 3.93 3.90 1wgoA16 SER 122 H 0.01 0.17 -0.52 -0.55 8.46 7.58 1wgoA16 SER 122 HA 0.00 0.03 0.48 -0.75 4.49 4.24 1wgoA16 SER 122 HB2 0.01 -0.04 0.03 -0.04 3.95 3.91 1wgoA16 SER 122 HB3 0.01 0.05 0.11 -0.04 3.93 4.06 1wgoA16 GLY 123 H 0.00 0.44 0.13 -0.55 8.43 8.45 1wgoA16 GLY 123 HA2 0.00 0.08 0.32 -0.51 4.01 3.90 1wgoA16 GLY 123 HA3 0.00 0.11 0.13 -0.51 4.01 3.74