============================================================================= 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 -2.196 -7.856 -3.163 -99.200 -91.000 TYR 64 0.840 2.856 5.073 -1.409 -99.200 -91.000 PHE 72 1.000 6.772 -10.875 3.396 -99.200 -91.000 TYR 76 0.840 7.468 -3.521 -0.123 -99.200 -91.000 HIS 88 0.900 2.935 -12.518 0.655 -99.200 -91.000 TYR 90 0.840 -1.516 -14.770 0.636 -99.200 -91.000 TYR 96 0.840 -3.994 -15.327 3.504 -99.200 -91.000 HIS 108 0.900 -3.141 11.136 7.341 -99.200 -91.000 PHE 114 1.000 -11.485 -7.526 3.707 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wgoA19 GLY 1 HA2 0.00 -0.04 0.16 -0.51 4.01 3.62 1wgoA19 GLY 1 HA3 0.00 -0.05 0.18 -0.51 4.01 3.64 1wgoA19 SER 2 H 0.00 0.22 0.17 -0.55 8.46 8.31 1wgoA19 SER 2 HA 0.00 0.09 0.46 -0.75 4.49 4.29 1wgoA19 SER 2 HB2 0.00 -0.03 0.14 -0.04 3.95 4.02 1wgoA19 SER 2 HB3 0.00 0.21 -0.01 -0.04 3.93 4.08 1wgoA19 SER 3 H 0.00 0.28 0.22 -0.55 8.46 8.42 1wgoA19 SER 3 HA 0.00 0.09 0.53 -0.75 4.49 4.36 1wgoA19 SER 3 HB2 0.00 -0.04 -0.15 -0.04 3.95 3.72 1wgoA19 SER 3 HB3 0.00 0.04 0.13 -0.04 3.93 4.06 1wgoA19 GLY 4 H 0.00 0.21 0.20 -0.55 8.43 8.30 1wgoA19 GLY 4 HA2 0.00 0.17 0.72 -0.51 4.01 4.39 1wgoA19 GLY 4 HA3 0.00 0.03 0.34 -0.51 4.01 3.87 1wgoA19 SER 5 H 0.00 0.28 0.24 -0.55 8.46 8.43 1wgoA19 SER 5 HA 0.00 0.09 0.51 -0.75 4.49 4.33 1wgoA19 SER 5 HB2 0.00 -0.05 -0.18 -0.04 3.95 3.69 1wgoA19 SER 5 HB3 0.00 0.05 0.12 -0.04 3.93 4.05 1wgoA19 SER 6 H 0.00 0.23 0.22 -0.55 8.46 8.36 1wgoA19 SER 6 HA 0.00 0.16 0.80 -0.75 4.49 4.70 1wgoA19 SER 6 HB2 0.00 -0.02 -0.17 -0.04 3.95 3.73 1wgoA19 SER 6 HB3 0.00 0.03 -0.01 -0.04 3.93 3.92 1wgoA19 GLY 7 H 0.00 0.15 0.19 -0.55 8.43 8.22 1wgoA19 GLY 7 HA2 0.00 0.22 0.96 -0.51 4.01 4.68 1wgoA19 GLY 7 HA3 0.00 0.04 0.34 -0.51 4.01 3.88 1wgoA19 CYS 8 H 0.00 0.22 0.22 -0.55 8.50 8.40 1wgoA19 CYS 8 HA 0.00 0.16 0.75 -0.75 4.58 4.73 1wgoA19 CYS 8 HB2 0.00 -0.03 -0.02 -0.04 2.97 2.87 1wgoA19 CYS 8 HB3 0.00 0.07 0.13 -0.04 2.97 3.13 1wgoA19 GLU 9 H 0.00 0.22 0.21 -0.55 8.60 8.49 1wgoA19 GLU 9 HA 0.00 0.16 0.81 -0.75 4.29 4.51 1wgoA19 GLU 9 HB2 0.00 -0.06 0.15 -0.04 2.09 2.14 1wgoA19 GLU 9 HB3 0.00 0.03 -0.10 -0.04 1.99 1.88 1wgoA19 GLU 9 HG2 0.00 0.12 -0.12 -0.04 2.34 2.30 1wgoA19 GLU 9 HG3 0.00 0.01 -0.02 -0.04 2.34 2.29 1wgoA19 GLY 10 H 0.00 0.09 0.11 -0.55 8.43 8.08 1wgoA19 GLY 10 HA2 0.00 0.22 0.88 -0.51 4.01 4.60 1wgoA19 GLY 10 HA3 0.00 0.00 0.41 -0.51 4.01 3.91 1wgoA19 GLY 11 H 0.00 0.26 0.22 -0.55 8.43 8.37 1wgoA19 GLY 11 HA2 0.00 0.10 0.41 -0.51 4.01 4.01 1wgoA19 GLY 11 HA3 0.00 0.07 0.34 -0.51 4.01 3.91 1wgoA19 VAL 12 H 0.00 0.24 0.09 -0.55 8.24 8.02 1wgoA19 VAL 12 HA 0.00 0.06 0.59 -0.75 4.13 4.02 1wgoA19 VAL 12 HB 0.00 0.11 0.01 -0.04 2.12 2.20 1wgoA19 VAL 12 HG13 0.00 -0.03 -0.11 -0.04 0.97 0.79 1wgoA19 VAL 12 HG23 0.00 -0.00 -0.21 -0.04 0.95 0.70 1wgoA19 ASP 13 H 0.00 0.14 0.11 -0.55 8.40 8.11 1wgoA19 ASP 13 HA 0.00 0.09 0.64 -0.75 4.63 4.60 1wgoA19 ASP 13 HB2 0.00 0.03 0.05 -0.04 2.71 2.75 1wgoA19 ASP 13 HB3 0.00 -0.01 0.11 -0.04 2.70 2.75 1wgoA19 MET 14 H 0.00 0.29 0.28 -0.55 8.47 8.50 1wgoA19 MET 14 HA 0.00 0.05 0.41 -0.75 4.52 4.23 1wgoA19 MET 14 HB2 0.00 -0.05 0.06 -0.04 2.15 2.13 1wgoA19 MET 14 HB3 0.00 0.18 -0.33 -0.04 2.03 1.83 1wgoA19 MET 14 HG2 0.00 0.07 -0.19 -0.04 2.63 2.47 1wgoA19 MET 14 HG3 0.00 -0.03 -0.38 -0.04 2.56 2.11 1wgoA19 MET 14 HE3 0.00 -0.01 -0.09 -0.04 2.10 1.96 1wgoA19 GLN 15 H 0.00 0.20 0.05 -0.55 8.47 8.17 1wgoA19 GLN 15 HA 0.00 0.11 0.68 -0.75 4.36 4.39 1wgoA19 GLN 15 HB2 0.00 -0.04 0.02 -0.04 2.15 2.08 1wgoA19 GLN 15 HB3 0.00 0.02 0.01 -0.04 2.02 2.01 1wgoA19 GLN 15 HG2 0.00 0.03 0.14 -0.04 2.40 2.52 1wgoA19 GLN 15 HG3 0.00 0.08 -0.30 -0.04 2.39 2.13 1wgoA19 GLN 15 HE21 0.00 0.03 0.01 -0.04 6.97 6.97 1wgoA19 GLN 15 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 1wgoA19 GLN 16 H 0.00 0.22 0.10 -0.55 8.47 8.24 1wgoA19 GLN 16 HA 0.00 0.19 0.86 -0.75 4.36 4.66 1wgoA19 GLN 16 HB2 0.00 -0.01 -0.03 -0.04 2.15 2.08 1wgoA19 GLN 16 HB3 0.00 0.06 0.07 -0.04 2.02 2.11 1wgoA19 GLN 16 HG2 0.00 0.00 0.06 -0.04 2.40 2.42 1wgoA19 GLN 16 HG3 0.00 0.02 -0.28 -0.04 2.39 2.09 1wgoA19 GLN 16 HE21 0.00 0.01 -0.02 -0.04 6.97 6.92 1wgoA19 GLN 16 HE22 0.00 0.01 -0.02 -0.04 7.69 7.65 1wgoA19 SER 17 H 0.00 0.10 0.10 -0.55 8.46 8.12 1wgoA19 SER 17 HA 0.00 -0.02 0.38 -0.75 4.49 4.09 1wgoA19 SER 17 HB2 0.00 -0.00 0.04 -0.04 3.95 3.95 1wgoA19 SER 17 HB3 0.00 0.09 -0.01 -0.04 3.93 3.97 1wgoA19 GLN 18 H 0.00 0.05 0.22 -0.55 8.47 8.20 1wgoA19 GLN 18 HA 0.00 0.06 0.48 -0.75 4.36 4.15 1wgoA19 GLN 18 HB2 0.00 -0.01 0.10 -0.04 2.15 2.20 1wgoA19 GLN 18 HB3 0.00 -0.00 0.08 -0.04 2.02 2.05 1wgoA19 GLN 18 HG2 0.00 0.00 0.09 -0.04 2.40 2.45 1wgoA19 GLN 18 HG3 0.00 0.06 0.14 -0.04 2.39 2.55 1wgoA19 GLN 18 HE21 0.00 -0.02 0.05 -0.04 6.97 6.96 1wgoA19 GLN 18 HE22 0.00 0.00 0.02 -0.04 7.69 7.67 1wgoA19 VAL 19 H 0.00 0.11 0.18 -0.55 8.24 7.98 1wgoA19 VAL 19 HA 0.00 0.01 0.32 -0.75 4.13 3.71 1wgoA19 VAL 19 HB 0.00 -0.04 0.06 -0.04 2.12 2.10 1wgoA19 VAL 19 HG13 0.00 0.01 -0.25 -0.04 0.97 0.69 1wgoA19 VAL 19 HG23 0.00 -0.00 0.11 -0.04 0.95 1.02 1wgoA19 GLN 20 H 0.00 0.23 -0.60 -0.55 8.47 7.55 1wgoA19 GLN 20 HA 0.00 0.12 0.76 -0.75 4.36 4.48 1wgoA19 GLN 20 HB2 0.00 0.00 -0.30 -0.04 2.15 1.81 1wgoA19 GLN 20 HB3 0.00 -0.11 -0.09 -0.04 2.02 1.79 1wgoA19 GLN 20 HG2 0.00 -0.04 0.06 -0.04 2.40 2.38 1wgoA19 GLN 20 HG3 0.00 0.19 -0.27 -0.04 2.39 2.27 1wgoA19 GLN 20 HE21 0.00 0.00 -0.01 -0.04 6.97 6.92 1wgoA19 GLN 20 HE22 0.00 -0.04 -0.02 -0.04 7.69 7.59 1wgoA19 LEU 21 H 0.00 0.24 0.10 -0.55 8.37 8.17 1wgoA19 LEU 21 HA 0.00 0.03 0.47 -0.75 4.35 4.10 1wgoA19 LEU 21 HB2 0.00 0.09 -0.45 -0.04 1.64 1.24 1wgoA19 LEU 21 HB3 0.00 -0.01 -0.14 -0.04 1.64 1.45 1wgoA19 LEU 21 HG 0.00 -0.00 -0.02 -0.04 1.64 1.58 1wgoA19 LEU 21 HD13 0.00 0.03 0.07 -0.04 0.93 0.99 1wgoA19 LEU 21 HD23 0.00 -0.01 -0.09 -0.04 0.89 0.75 1wgoA19 GLN 22 H 0.00 0.15 0.11 -0.55 8.47 8.18 1wgoA19 GLN 22 HA 0.00 0.13 0.79 -0.75 4.36 4.52 1wgoA19 GLN 22 HB2 0.00 -0.03 0.08 -0.04 2.15 2.16 1wgoA19 GLN 22 HB3 0.00 -0.00 0.17 -0.04 2.02 2.15 1wgoA19 GLN 22 HG2 0.00 0.02 0.01 -0.04 2.40 2.39 1wgoA19 GLN 22 HG3 -0.00 -0.02 -0.02 -0.04 2.39 2.31 1wgoA19 GLN 22 HE21 0.00 -0.01 -0.09 -0.04 6.97 6.83 1wgoA19 GLN 22 HE22 0.00 -0.05 -0.56 -0.04 7.69 7.04 1wgoA19 CYS 23 H 0.00 0.23 0.21 -0.55 8.50 8.40 1wgoA19 CYS 23 HA 0.00 0.19 0.95 -0.75 4.58 4.97 1wgoA19 CYS 23 HB2 0.00 0.03 0.05 -0.04 2.97 3.02 1wgoA19 CYS 23 HB3 0.00 -0.04 -0.14 -0.04 2.97 2.75 1wgoA19 PRO 24 HA 0.00 0.06 0.41 -0.51 4.44 4.41 1wgoA19 PRO 24 HB2 0.00 0.06 0.04 -0.04 2.28 2.35 1wgoA19 PRO 24 HB3 0.00 0.03 0.10 -0.04 2.02 2.12 1wgoA19 PRO 24 HG2 0.00 0.02 -0.03 -0.04 2.03 1.99 1wgoA19 PRO 24 HG3 0.00 0.04 0.05 -0.04 2.03 2.09 1wgoA19 PRO 24 HD2 0.00 0.09 0.21 -0.04 3.68 3.94 1wgoA19 PRO 24 HD3 0.00 0.17 0.17 -0.04 3.65 3.95 1wgoA19 LEU 25 H 0.01 0.19 0.18 -0.55 8.37 8.20 1wgoA19 LEU 25 HA 0.01 0.18 0.86 -0.75 4.35 4.65 1wgoA19 LEU 25 HB2 0.01 -0.02 0.09 -0.04 1.64 1.68 1wgoA19 LEU 25 HB3 0.01 0.07 -0.11 -0.04 1.64 1.57 1wgoA19 LEU 25 HG 0.01 0.02 -0.25 -0.04 1.64 1.38 1wgoA19 LEU 25 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.85 1wgoA19 LEU 25 HD23 0.00 -0.00 0.02 -0.04 0.89 0.87 1wgoA19 THR 26 H 0.01 0.12 0.13 -0.55 8.28 7.99 1wgoA19 THR 26 HA 0.01 0.18 0.70 -0.75 4.39 4.53 1wgoA19 THR 26 HB 0.02 0.11 -0.00 -0.04 4.32 4.40 1wgoA19 THR 26 HG23 0.01 -0.00 -0.04 -0.04 1.22 1.15 1wgoA19 PRO 27 HA 0.03 -0.04 0.33 -0.51 4.44 4.26 1wgoA19 PRO 27 HB2 0.03 0.09 -0.10 -0.04 2.28 2.26 1wgoA19 PRO 27 HB3 0.04 0.06 -0.02 -0.04 2.02 2.05 1wgoA19 PRO 27 HG2 0.02 0.00 -0.06 -0.04 2.03 1.96 1wgoA19 PRO 27 HG3 0.02 0.09 0.01 -0.04 2.03 2.11 1wgoA19 PRO 27 HD2 0.02 0.07 0.18 -0.04 3.68 3.90 1wgoA19 PRO 27 HD3 0.02 0.21 0.17 -0.04 3.65 4.00 1wgoA19 PRO 28 HA 0.06 0.04 0.34 -0.51 4.44 4.37 1wgoA19 PRO 28 HB2 0.06 0.03 -0.08 -0.04 2.28 2.25 1wgoA19 PRO 28 HB3 0.08 0.04 -0.06 -0.04 2.02 2.04 1wgoA19 PRO 28 HG2 0.01 0.12 -0.33 -0.04 2.03 1.79 1wgoA19 PRO 28 HG3 0.04 0.02 -0.23 -0.04 2.03 1.82 1wgoA19 PRO 28 HD2 0.05 0.04 0.05 -0.04 3.68 3.78 1wgoA19 PRO 28 HD3 0.03 0.10 -0.05 -0.04 3.65 3.70 1wgoA19 ARG 29 H 0.03 0.20 0.20 -0.55 8.46 8.34 1wgoA19 ARG 29 HA 0.01 0.19 0.93 -0.75 4.34 4.72 1wgoA19 ARG 29 HB2 0.01 0.08 -0.15 -0.04 1.90 1.80 1wgoA19 ARG 29 HB3 0.02 -0.01 0.05 -0.04 1.80 1.82 1wgoA19 ARG 29 HG2 0.01 -0.03 -0.27 -0.04 1.67 1.34 1wgoA19 ARG 29 HG3 0.00 -0.01 0.03 -0.04 1.67 1.66 1wgoA19 ARG 29 HD2 0.01 -0.01 -0.05 -0.04 3.22 3.13 1wgoA19 ARG 29 HD3 0.01 0.01 -0.04 -0.04 3.22 3.16 1wgoA19 GLY 30 H 0.01 0.24 0.14 -0.55 8.43 8.27 1wgoA19 GLY 30 HA2 0.01 0.11 0.29 -0.51 4.01 3.91 1wgoA19 GLY 30 HA3 0.01 0.04 0.62 -0.51 4.01 4.17 1wgoA19 LEU 31 H 0.01 0.02 -0.22 -0.55 8.37 7.64 1wgoA19 LEU 31 HA -0.01 0.15 0.50 -0.75 4.35 4.25 1wgoA19 LEU 31 HB2 0.06 -0.09 -0.19 -0.04 1.64 1.38 1wgoA19 LEU 31 HB3 0.03 -0.01 -0.09 -0.04 1.64 1.54 1wgoA19 LEU 31 HG 0.18 -0.00 -0.24 -0.04 1.64 1.54 1wgoA19 LEU 31 HD13 0.02 0.00 -0.38 -0.04 0.93 0.53 1wgoA19 LEU 31 HD23 -0.16 0.00 -0.18 -0.04 0.89 0.51 1wgoA19 GLN 32 H -0.02 0.42 0.25 -0.55 8.47 8.57 1wgoA19 GLN 32 HA 0.01 0.02 0.55 -0.75 4.36 4.18 1wgoA19 GLN 32 HB2 0.01 0.01 -0.38 -0.04 2.15 1.75 1wgoA19 GLN 32 HB3 0.01 0.03 -0.11 -0.04 2.02 1.91 1wgoA19 GLN 32 HG2 0.02 -0.02 -0.02 -0.04 2.40 2.34 1wgoA19 GLN 32 HG3 0.03 0.07 0.11 -0.04 2.39 2.55 1wgoA19 GLN 32 HE21 0.05 0.13 0.18 -0.04 6.97 7.29 1wgoA19 GLN 32 HE22 0.03 -0.11 0.21 -0.04 7.69 7.79 1wgoA19 VAL 33 H 0.02 0.14 0.11 -0.55 8.24 7.96 1wgoA19 VAL 33 HA 0.04 0.35 1.01 -0.75 4.13 4.78 1wgoA19 VAL 33 HB 0.08 0.03 -0.09 -0.04 2.12 2.10 1wgoA19 VAL 33 HG13 -0.04 -0.01 -0.22 -0.04 0.97 0.66 1wgoA19 VAL 33 HG23 -0.01 -0.01 -0.18 -0.04 0.95 0.70 1wgoA19 SER 34 H 0.13 0.55 0.26 -0.55 8.46 8.85 1wgoA19 SER 34 HA 0.13 0.11 0.69 -0.75 4.49 4.66 1wgoA19 SER 34 HB2 0.05 0.04 -0.30 -0.04 3.95 3.70 1wgoA19 SER 34 HB3 0.05 -0.01 -0.11 -0.04 3.93 3.82 1wgoA19 ILE 35 H 0.06 0.14 0.12 -0.55 8.25 8.03 1wgoA19 ILE 35 HA -0.16 0.10 0.65 -0.75 4.18 4.03 1wgoA19 ILE 35 HB -0.02 0.04 0.11 -0.04 1.89 1.97 1wgoA19 ILE 35 HG12 0.07 -0.07 0.05 -0.04 1.49 1.49 1wgoA19 ILE 35 HG13 0.01 0.02 0.01 -0.04 1.21 1.21 1wgoA19 ILE 35 HG23 -0.14 0.04 -0.05 -0.04 0.93 0.75 1wgoA19 ILE 35 HD13 -0.31 -0.01 -0.11 -0.04 0.88 0.42 1wgoA19 GLN 36 H -0.10 0.45 0.31 -0.55 8.47 8.58 1wgoA19 GLN 36 HA -0.02 -0.06 0.34 -0.75 4.36 3.87 1wgoA19 GLN 36 HB2 -0.04 -0.01 0.08 -0.04 2.15 2.14 1wgoA19 GLN 36 HB3 -0.06 -0.02 0.23 -0.04 2.02 2.13 1wgoA19 GLN 36 HG2 -0.02 -0.01 -0.01 -0.04 2.40 2.31 1wgoA19 GLN 36 HG3 -0.02 0.00 -0.10 -0.04 2.39 2.23 1wgoA19 GLN 36 HE21 -0.00 0.01 -0.03 -0.04 6.97 6.90 1wgoA19 GLN 36 HE22 -0.01 0.00 -0.04 -0.04 7.69 7.60 1wgoA19 GLY 37 H -0.01 0.03 0.23 -0.55 8.43 8.14 1wgoA19 GLY 37 HA2 -0.00 -0.07 0.39 -0.51 4.01 3.82 1wgoA19 GLY 37 HA3 -0.01 0.10 0.45 -0.51 4.01 4.04 1wgoA19 GLU 38 H -0.00 0.06 0.11 -0.55 8.60 8.23 1wgoA19 GLU 38 HA 0.00 0.02 0.42 -0.75 4.29 3.98 1wgoA19 GLU 38 HB2 0.00 -0.02 0.14 -0.04 2.09 2.18 1wgoA19 GLU 38 HB3 0.00 -0.02 0.18 -0.04 1.99 2.11 1wgoA19 GLU 38 HG2 0.00 -0.03 -0.03 -0.04 2.34 2.24 1wgoA19 GLU 38 HG3 0.01 0.07 -0.29 -0.04 2.34 2.08 1wgoA19 ALA 39 H 0.00 0.14 0.27 -0.55 8.40 8.27 1wgoA19 ALA 39 HA -0.00 0.14 0.87 -0.75 4.34 4.60 1wgoA19 ALA 39 HB3 -0.01 0.01 -0.05 -0.04 1.41 1.31 1wgoA19 VAL 40 H 0.01 0.10 0.13 -0.55 8.24 7.93 1wgoA19 VAL 40 HA 0.02 0.21 0.93 -0.75 4.13 4.53 1wgoA19 VAL 40 HB 0.01 -0.05 0.17 -0.04 2.12 2.21 1wgoA19 VAL 40 HG13 0.01 0.00 -0.07 -0.04 0.97 0.87 1wgoA19 VAL 40 HG23 0.01 -0.00 -0.12 -0.04 0.95 0.79 1wgoA19 ALA 41 H 0.01 0.11 0.18 -0.55 8.40 8.16 1wgoA19 ALA 41 HA 0.03 0.32 0.98 -0.75 4.34 4.91 1wgoA19 ALA 41 HB3 0.01 -0.01 0.02 -0.04 1.41 1.40 1wgoA19 VAL 42 H 0.04 0.54 0.33 -0.55 8.24 8.60 1wgoA19 VAL 42 HA 0.03 0.13 0.71 -0.75 4.13 4.24 1wgoA19 VAL 42 HB 0.10 -0.02 -0.06 -0.04 2.12 2.09 1wgoA19 VAL 42 HG13 0.14 -0.04 -0.16 -0.04 0.97 0.87 1wgoA19 VAL 42 HG23 0.03 -0.00 -0.08 -0.04 0.95 0.86 1wgoA19 ARG 43 H 0.04 0.10 0.13 -0.55 8.46 8.18 1wgoA19 ARG 43 HA 0.03 0.25 0.54 -0.75 4.34 4.42 1wgoA19 ARG 43 HB2 0.02 -0.08 0.09 -0.04 1.90 1.89 1wgoA19 ARG 43 HB3 0.02 0.05 -0.18 -0.04 1.80 1.65 1wgoA19 ARG 43 HG2 0.01 0.07 -0.05 -0.04 1.67 1.66 1wgoA19 ARG 43 HG3 0.02 0.01 -0.10 -0.04 1.67 1.55 1wgoA19 ARG 43 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 1wgoA19 ARG 43 HD3 0.01 -0.02 -0.05 -0.04 3.22 3.12 1wgoA19 PRO 44 HA 0.11 0.03 0.20 -0.51 4.44 4.27 1wgoA19 PRO 44 HB2 0.04 0.07 0.06 -0.04 2.28 2.41 1wgoA19 PRO 44 HB3 0.04 0.10 0.01 -0.04 2.02 2.13 1wgoA19 PRO 44 HG2 0.03 -0.03 -0.01 -0.04 2.03 1.98 1wgoA19 PRO 44 HG3 0.02 -0.03 -0.33 -0.04 2.03 1.66 1wgoA19 PRO 44 HD2 0.03 0.03 -0.01 -0.04 3.68 3.69 1wgoA19 PRO 44 HD3 0.03 0.33 -0.13 -0.04 3.65 3.84 1wgoA19 GLY 45 H 0.12 0.24 0.27 -0.55 8.43 8.51 1wgoA19 GLY 45 HA2 0.03 0.35 0.30 -0.51 4.01 4.18 1wgoA19 GLY 45 HA3 0.02 0.20 0.84 -0.51 4.01 4.56 1wgoA19 GLU 46 H 0.05 0.30 0.07 -0.55 8.60 8.48 1wgoA19 GLU 46 HA -0.02 0.16 0.69 -0.75 4.29 4.37 1wgoA19 GLU 46 HB2 -0.01 0.03 0.03 -0.04 2.09 2.11 1wgoA19 GLU 46 HB3 0.01 -0.02 -0.01 -0.04 1.99 1.94 1wgoA19 GLU 46 HG2 0.05 0.16 0.19 -0.04 2.34 2.70 1wgoA19 GLU 46 HG3 0.02 -0.01 -0.24 -0.04 2.34 2.07 1wgoA19 ASP 47 H -0.04 0.14 0.11 -0.55 8.40 8.06 1wgoA19 ASP 47 HA -0.10 0.20 0.51 -0.75 4.63 4.49 1wgoA19 ASP 47 HB2 -0.05 -0.03 0.17 -0.04 2.71 2.76 1wgoA19 ASP 47 HB3 -0.05 0.01 -0.00 -0.04 2.70 2.61 1wgoA19 VAL 48 H -0.08 0.50 0.41 -0.55 8.24 8.51 1wgoA19 VAL 48 HA -0.09 0.02 0.55 -0.75 4.13 3.86 1wgoA19 VAL 48 HB -0.03 0.02 0.09 -0.04 2.12 2.16 1wgoA19 VAL 48 HG13 -0.09 0.04 -0.10 -0.04 0.97 0.78 1wgoA19 VAL 48 HG23 -0.25 -0.00 -0.05 -0.04 0.95 0.60 1wgoA19 LEU 49 H -0.14 0.15 0.20 -0.55 8.37 8.03 1wgoA19 LEU 49 HA -0.03 0.23 0.84 -0.75 4.35 4.63 1wgoA19 LEU 49 HB2 -0.07 -0.01 0.18 -0.04 1.64 1.70 1wgoA19 LEU 49 HB3 -0.03 -0.01 -0.06 -0.04 1.64 1.50 1wgoA19 LEU 49 HG -0.03 0.01 -0.02 -0.04 1.64 1.55 1wgoA19 LEU 49 HD13 -0.02 -0.01 -0.12 -0.04 0.93 0.74 1wgoA19 LEU 49 HD23 -0.04 0.01 -0.30 -0.04 0.89 0.52 1wgoA19 PHE 50 H 0.12 0.35 0.16 -0.55 8.34 8.41 1wgoA19 PHE 50 HA 0.01 0.15 0.94 -0.75 4.62 4.96 1wgoA19 PHE 50 HB2 0.01 0.09 0.15 -0.04 3.15 3.36 1wgoA19 PHE 50 HB3 0.01 0.02 -0.10 -0.04 3.06 2.95 1wgoA19 PHE 50 HD2 0.01 0.08 -0.18 -0.04 7.28 7.16 1wgoA19 PHE 50 HE2 0.01 -0.02 -0.19 -0.04 7.38 7.14 1wgoA19 PHE 50 HZ 0.08 -0.03 -0.16 -0.04 7.32 7.17 1wgoA19 VAL 51 H 0.10 0.54 0.29 -0.55 8.24 8.62 1wgoA19 VAL 51 HA 0.04 0.08 0.59 -0.75 4.13 4.09 1wgoA19 VAL 51 HB 0.04 0.02 0.07 -0.04 2.12 2.21 1wgoA19 VAL 51 HG13 0.01 0.02 -0.18 -0.04 0.97 0.78 1wgoA19 VAL 51 HG23 0.01 -0.01 -0.06 -0.04 0.95 0.85 1wgoA19 VAL 52 H 0.01 0.29 0.17 -0.55 8.24 8.16 1wgoA19 VAL 52 HA -0.03 0.16 0.95 -0.75 4.13 4.46 1wgoA19 VAL 52 HB -0.02 -0.02 -0.18 -0.04 2.12 1.86 1wgoA19 VAL 52 HG13 -0.05 0.01 -0.05 -0.04 0.97 0.84 1wgoA19 VAL 52 HG23 -0.21 -0.03 -0.19 -0.04 0.95 0.48 1wgoA19 ARG 53 H -0.06 0.37 0.17 -0.55 8.46 8.39 1wgoA19 ARG 53 HA -0.06 0.12 0.56 -0.75 4.34 4.20 1wgoA19 ARG 53 HB2 -0.02 0.14 -0.09 -0.04 1.90 1.89 1wgoA19 ARG 53 HB3 -0.02 -0.05 -0.15 -0.04 1.80 1.55 1wgoA19 ARG 53 HG2 -0.01 0.04 -0.32 -0.04 1.67 1.34 1wgoA19 ARG 53 HG3 -0.01 -0.07 0.09 -0.04 1.67 1.63 1wgoA19 ARG 53 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.16 1wgoA19 ARG 53 HD3 -0.01 0.00 -0.05 -0.04 3.22 3.13 1wgoA19 GLN 54 H -0.03 0.20 0.04 -0.55 8.47 8.13 1wgoA19 GLN 54 HA -0.02 0.29 0.82 -0.75 4.36 4.70 1wgoA19 GLN 54 HB2 -0.01 0.13 -0.22 -0.04 2.15 2.02 1wgoA19 GLN 54 HB3 0.02 -0.23 -0.55 -0.04 2.02 1.23 1wgoA19 GLN 54 HG2 0.03 -0.28 0.02 -0.04 2.40 2.14 1wgoA19 GLN 54 HG3 0.02 0.09 -0.23 -0.04 2.39 2.23 1wgoA19 GLN 54 HE21 0.13 0.03 -0.07 -0.04 6.97 7.01 1wgoA19 GLN 54 HE22 0.07 -0.09 0.03 -0.04 7.69 7.65 1wgoA19 GLU 55 H 0.01 0.25 0.13 -0.55 8.60 8.44 1wgoA19 GLU 55 HA 0.01 0.16 0.49 -0.75 4.29 4.19 1wgoA19 GLU 55 HB2 0.01 0.04 0.20 -0.04 2.09 2.30 1wgoA19 GLU 55 HB3 0.01 -0.03 0.08 -0.04 1.99 2.01 1wgoA19 GLU 55 HG2 0.01 0.03 0.04 -0.04 2.34 2.38 1wgoA19 GLU 55 HG3 0.01 -0.02 -0.01 -0.04 2.34 2.28 1wgoA19 GLN 56 H 0.02 0.10 0.09 -0.55 8.47 8.13 1wgoA19 GLN 56 HA 0.01 0.28 0.88 -0.75 4.36 4.78 1wgoA19 GLN 56 HB2 0.01 0.01 -0.08 -0.04 2.15 2.06 1wgoA19 GLN 56 HB3 0.02 0.02 -0.01 -0.04 2.02 2.00 1wgoA19 GLN 56 HG2 0.01 0.00 0.02 -0.04 2.40 2.40 1wgoA19 GLN 56 HG3 0.01 -0.04 0.18 -0.04 2.39 2.50 1wgoA19 GLN 56 HE21 0.01 -0.03 0.04 -0.04 6.97 6.95 1wgoA19 GLN 56 HE22 0.01 0.02 0.02 -0.04 7.69 7.70 1wgoA19 GLY 57 H 0.03 -0.02 -0.12 -0.55 8.43 7.77 1wgoA19 GLY 57 HA2 0.04 0.17 0.78 -0.51 4.01 4.49 1wgoA19 GLY 57 HA3 0.07 0.03 0.28 -0.51 4.01 3.87 1wgoA19 ASP 58 H 0.03 0.24 -0.53 -0.55 8.40 7.59 1wgoA19 ASP 58 HA 0.02 0.08 0.50 -0.75 4.63 4.48 1wgoA19 ASP 58 HB2 0.01 0.13 -0.06 -0.04 2.71 2.75 1wgoA19 ASP 58 HB3 0.01 0.09 -0.03 -0.04 2.70 2.73 1wgoA19 VAL 59 H 0.03 -0.02 -0.05 -0.55 8.24 7.65 1wgoA19 VAL 59 HA 0.03 0.23 0.69 -0.75 4.13 4.33 1wgoA19 VAL 59 HB 0.02 0.04 0.01 -0.04 2.12 2.15 1wgoA19 VAL 59 HG13 0.02 -0.06 0.02 -0.04 0.97 0.92 1wgoA19 VAL 59 HG23 0.02 0.01 -0.04 -0.04 0.95 0.90 1wgoA19 LEU 60 H 0.04 -0.09 -0.10 -0.55 8.37 7.67 1wgoA19 LEU 60 HA 0.03 0.04 0.28 -0.75 4.35 3.94 1wgoA19 LEU 60 HB2 0.06 -0.02 -0.08 -0.04 1.64 1.56 1wgoA19 LEU 60 HB3 0.04 -0.01 -0.10 -0.04 1.64 1.53 1wgoA19 LEU 60 HG 0.03 -0.01 0.10 -0.04 1.64 1.72 1wgoA19 LEU 60 HD13 0.04 0.10 -0.06 -0.04 0.93 0.96 1wgoA19 LEU 60 HD23 0.02 -0.03 0.06 -0.04 0.89 0.90 1wgoA19 THR 61 H 0.01 0.11 0.08 -0.55 8.28 7.94 1wgoA19 THR 61 HA 0.02 0.19 0.89 -0.75 4.39 4.74 1wgoA19 THR 61 HB -0.00 -0.03 0.23 -0.04 4.32 4.47 1wgoA19 THR 61 HG23 -0.01 -0.02 -0.02 -0.04 1.22 1.13 1wgoA19 THR 62 H -0.02 0.33 -0.03 -0.55 8.28 8.01 1wgoA19 THR 62 HA -0.17 0.16 0.93 -0.75 4.39 4.56 1wgoA19 THR 62 HB -0.28 0.03 -0.07 -0.04 4.32 3.96 1wgoA19 THR 62 HG23 -0.30 0.04 -0.22 -0.04 1.22 0.69 1wgoA19 LYS 63 H -0.23 0.21 0.09 -0.55 8.42 7.94 1wgoA19 LYS 63 HA -0.20 -0.04 0.60 -0.75 4.32 3.93 1wgoA19 LYS 63 HB2 -0.13 0.07 0.16 -0.04 1.87 1.93 1wgoA19 LYS 63 HB3 -0.10 0.04 -0.08 -0.04 1.79 1.60 1wgoA19 LYS 63 HG2 -0.06 -0.05 -0.02 -0.04 1.46 1.29 1wgoA19 LYS 63 HG3 -0.08 -0.01 0.01 -0.04 1.46 1.34 1wgoA19 LYS 63 HD2 -0.06 0.05 0.02 -0.04 1.69 1.66 1wgoA19 LYS 63 HD3 -0.05 0.01 -0.05 -0.04 1.68 1.54 1wgoA19 LYS 63 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.88 1wgoA19 LYS 63 HE3 -0.04 0.01 0.01 -0.04 2.99 2.93 1wgoA19 TYR 64 H -0.00 0.38 0.24 -0.55 8.29 8.35 1wgoA19 TYR 64 HA -0.01 0.36 1.12 -0.75 4.56 5.27 1wgoA19 TYR 64 HB2 0.04 0.02 0.19 -0.04 3.06 3.27 1wgoA19 TYR 64 HB3 0.01 0.03 -0.07 -0.04 2.98 2.91 1wgoA19 TYR 64 HD2 0.02 -0.01 -0.06 -0.04 7.15 7.06 1wgoA19 TYR 64 HE2 0.02 -0.14 -0.07 -0.04 6.85 6.61 1wgoA19 GLN 65 H 0.01 0.55 0.19 -0.55 8.47 8.67 1wgoA19 GLN 65 HA -0.14 -0.01 0.75 -0.75 4.36 4.21 1wgoA19 GLN 65 HB2 -0.10 0.04 -0.03 -0.04 2.15 2.02 1wgoA19 GLN 65 HB3 -0.07 -0.03 0.02 -0.04 2.02 1.90 1wgoA19 GLN 65 HG2 -0.03 -0.00 -0.02 -0.04 2.40 2.31 1wgoA19 GLN 65 HG3 -0.02 0.04 0.26 -0.04 2.39 2.63 1wgoA19 GLN 65 HE21 -0.07 -0.00 -0.12 -0.04 6.97 6.74 1wgoA19 GLN 65 HE22 -0.06 0.01 -0.14 -0.04 7.69 7.45 1wgoA19 VAL 66 H -0.27 0.33 0.44 -0.55 8.24 8.18 1wgoA19 VAL 66 HA -0.08 0.11 0.75 -0.75 4.13 4.16 1wgoA19 VAL 66 HB -0.17 0.04 0.18 -0.04 2.12 2.13 1wgoA19 VAL 66 HG13 -0.03 -0.02 -0.17 -0.04 0.97 0.71 1wgoA19 VAL 66 HG23 0.13 0.00 -0.03 -0.04 0.95 1.01 1wgoA19 ASP 67 H -0.10 0.50 0.31 -0.55 8.40 8.56 1wgoA19 ASP 67 HA -0.10 0.14 1.06 -0.75 4.63 4.97 1wgoA19 ASP 67 HB2 -0.07 -0.00 -0.03 -0.04 2.71 2.56 1wgoA19 ASP 67 HB3 -0.07 0.09 0.24 -0.04 2.70 2.92 1wgoA19 LEU 68 H -0.06 0.34 0.14 -0.55 8.37 8.24 1wgoA19 LEU 68 HA -0.14 0.07 0.46 -0.75 4.35 3.99 1wgoA19 LEU 68 HB2 0.02 0.03 0.19 -0.04 1.64 1.84 1wgoA19 LEU 68 HB3 -0.13 -0.07 -0.02 -0.04 1.64 1.39 1wgoA19 LEU 68 HG -0.62 0.00 -0.05 -0.04 1.64 0.93 1wgoA19 LEU 68 HD13 -0.76 0.01 -0.09 -0.04 0.93 0.06 1wgoA19 LEU 68 HD23 -0.06 0.02 -0.21 -0.04 0.89 0.61 1wgoA19 GLY 69 H 0.01 0.14 -0.04 -0.55 8.43 7.99 1wgoA19 GLY 69 HA2 0.01 0.06 0.30 -0.51 4.01 3.88 1wgoA19 GLY 69 HA3 0.05 0.26 0.94 -0.51 4.01 4.75 1wgoA19 ASP 70 H 0.12 0.16 -0.15 -0.55 8.40 7.98 1wgoA19 ASP 70 HA 0.16 0.11 0.36 -0.75 4.63 4.50 1wgoA19 ASP 70 HB2 0.15 0.06 0.03 -0.04 2.71 2.91 1wgoA19 ASP 70 HB3 0.27 0.09 0.11 -0.04 2.70 3.13 1wgoA19 GLY 71 H 0.15 -0.09 0.01 -0.55 8.43 7.95 1wgoA19 GLY 71 HA2 0.08 0.21 0.43 -0.51 4.01 4.22 1wgoA19 GLY 71 HA3 0.10 0.05 0.32 -0.51 4.01 3.97 1wgoA19 PHE 72 H 0.19 -0.10 0.06 -0.55 8.34 7.94 1wgoA19 PHE 72 HA 0.04 0.25 0.94 -0.75 4.62 5.10 1wgoA19 PHE 72 HB2 0.16 -0.01 0.03 -0.04 3.15 3.29 1wgoA19 PHE 72 HB3 -0.01 -0.09 0.07 -0.04 3.06 2.99 1wgoA19 PHE 72 HD2 0.08 0.00 -0.01 -0.04 7.28 7.31 1wgoA19 PHE 72 HE2 0.12 0.03 -0.02 -0.04 7.38 7.47 1wgoA19 PHE 72 HZ 0.08 0.02 -0.01 -0.04 7.32 7.37 1wgoA19 LYS 73 H -0.45 0.28 0.17 -0.55 8.42 7.86 1wgoA19 LYS 73 HA -0.24 0.17 0.92 -0.75 4.32 4.42 1wgoA19 LYS 73 HB2 -0.13 0.01 0.02 -0.04 1.87 1.72 1wgoA19 LYS 73 HB3 -0.16 0.01 -0.05 -0.04 1.79 1.55 1wgoA19 LYS 73 HG2 -0.09 0.04 0.03 -0.04 1.46 1.40 1wgoA19 LYS 73 HG3 -0.05 -0.03 -0.43 -0.04 1.46 0.90 1wgoA19 LYS 73 HD2 -0.06 -0.01 -0.07 -0.04 1.69 1.51 1wgoA19 LYS 73 HD3 -0.07 -0.00 -0.06 -0.04 1.68 1.51 1wgoA19 LYS 73 HE2 -0.02 0.01 -0.12 -0.04 2.99 2.82 1wgoA19 LYS 73 HE3 -0.03 -0.00 -0.06 -0.04 2.99 2.86 1wgoA19 ALA 74 H -0.32 0.52 0.25 -0.55 8.40 8.30 1wgoA19 ALA 74 HA -0.31 0.08 0.65 -0.75 4.34 4.02 1wgoA19 ALA 74 HB3 -0.37 0.02 -0.06 -0.04 1.41 0.96 1wgoA19 MET 75 H -0.30 0.21 0.15 -0.55 8.47 7.99 1wgoA19 MET 75 HA -0.39 0.11 1.08 -0.75 4.52 4.56 1wgoA19 MET 75 HB2 -0.16 0.01 -0.04 -0.04 2.15 1.92 1wgoA19 MET 75 HB3 -0.14 0.01 0.12 -0.04 2.03 1.99 1wgoA19 MET 75 HG2 -0.08 0.01 -0.48 -0.04 2.63 2.03 1wgoA19 MET 75 HG3 -0.10 -0.01 -0.19 -0.04 2.56 2.22 1wgoA19 MET 75 HE3 -0.02 -0.01 -0.11 -0.04 2.10 1.91 1wgoA19 TYR 76 H -0.25 0.47 0.24 -0.55 8.29 8.19 1wgoA19 TYR 76 HA 0.02 0.16 0.99 -0.75 4.56 4.98 1wgoA19 TYR 76 HB2 0.06 -0.00 0.13 -0.04 3.06 3.21 1wgoA19 TYR 76 HB3 0.04 0.07 0.01 -0.04 2.98 3.06 1wgoA19 TYR 76 HD2 0.01 0.06 -0.10 -0.04 7.15 7.07 1wgoA19 TYR 76 HE2 0.00 -0.01 -0.09 -0.04 6.85 6.71 1wgoA19 VAL 77 H 0.11 0.23 0.12 -0.55 8.24 8.15 1wgoA19 VAL 77 HA 0.04 -0.01 0.77 -0.75 4.13 4.18 1wgoA19 VAL 77 HB 0.00 0.01 0.01 -0.04 2.12 2.10 1wgoA19 VAL 77 HG13 0.04 0.03 0.02 -0.04 0.97 1.01 1wgoA19 VAL 77 HG23 -0.01 -0.03 -0.10 -0.04 0.95 0.77 1wgoA19 ASN 78 H 0.06 0.23 0.09 -0.55 8.53 8.36 1wgoA19 ASN 78 HA 0.14 0.07 0.39 -0.75 4.76 4.61 1wgoA19 ASN 78 HB2 0.06 0.23 -0.16 -0.04 2.88 2.96 1wgoA19 ASN 78 HB3 0.06 -0.03 0.27 -0.04 2.79 3.05 1wgoA19 ASN 78 HD21 0.04 0.05 0.07 -0.04 7.03 7.14 1wgoA19 ASN 78 HD22 0.02 -0.01 0.01 -0.04 7.74 7.72 1wgoA19 LEU 79 H 0.34 0.15 -0.24 -0.55 8.37 8.07 1wgoA19 LEU 79 HA 0.08 0.11 0.24 -0.75 4.35 4.03 1wgoA19 LEU 79 HB2 0.25 0.07 -0.02 -0.04 1.64 1.90 1wgoA19 LEU 79 HB3 -0.01 -0.03 -0.08 -0.04 1.64 1.48 1wgoA19 LEU 79 HG -0.01 0.10 -0.12 -0.04 1.64 1.56 1wgoA19 LEU 79 HD13 -0.02 0.00 -0.04 -0.04 0.93 0.83 1wgoA19 LEU 79 HD23 0.13 -0.03 -0.07 -0.04 0.89 0.88 1wgoA19 THR 80 H 0.16 -0.03 -0.39 -0.55 8.28 7.47 1wgoA19 THR 80 HA -0.03 0.18 0.50 -0.75 4.39 4.29 1wgoA19 THR 80 HB 0.03 0.13 0.10 -0.04 4.32 4.54 1wgoA19 THR 80 HG23 -0.14 -0.05 -0.12 -0.04 1.22 0.87 1wgoA19 LEU 81 H 0.08 -0.05 -0.20 -0.55 8.37 7.65 1wgoA19 LEU 81 HA 0.03 0.11 0.43 -0.75 4.35 4.18 1wgoA19 LEU 81 HB2 0.05 0.04 0.18 -0.04 1.64 1.86 1wgoA19 LEU 81 HB3 0.05 0.13 0.27 -0.04 1.64 2.05 1wgoA19 LEU 81 HG 0.02 -0.00 -0.03 -0.04 1.64 1.59 1wgoA19 LEU 81 HD13 0.02 -0.01 0.03 -0.04 0.93 0.93 1wgoA19 LEU 81 HD23 0.02 -0.00 -0.19 -0.04 0.89 0.68 1wgoA19 THR 82 H 0.03 0.30 -0.04 -0.55 8.28 8.02 1wgoA19 THR 82 HA 0.01 0.08 0.52 -0.75 4.39 4.24 1wgoA19 THR 82 HB 0.01 -0.02 0.10 -0.04 4.32 4.38 1wgoA19 THR 82 HG23 0.01 0.02 0.04 -0.04 1.22 1.25 1wgoA19 GLY 83 H 0.01 0.16 -0.50 -0.55 8.43 7.56 1wgoA19 GLY 83 HA2 -0.01 0.09 0.39 -0.51 4.01 3.97 1wgoA19 GLY 83 HA3 -0.00 0.04 0.48 -0.51 4.01 4.01 1wgoA19 GLU 84 H -0.01 -0.05 -0.91 -0.55 8.60 7.08 1wgoA19 GLU 84 HA -0.02 -0.00 0.33 -0.75 4.29 3.85 1wgoA19 GLU 84 HB2 -0.03 -0.08 0.06 -0.04 2.09 1.99 1wgoA19 GLU 84 HB3 -0.06 0.08 -0.01 -0.04 1.99 1.96 1wgoA19 GLU 84 HG2 -0.02 0.01 0.05 -0.04 2.34 2.34 1wgoA19 GLU 84 HG3 -0.02 -0.01 0.02 -0.04 2.34 2.30 1wgoA19 PRO 85 HA 0.00 0.16 0.50 -0.51 4.44 4.60 1wgoA19 PRO 85 HB2 0.01 -0.11 -0.02 -0.04 2.28 2.12 1wgoA19 PRO 85 HB3 0.00 0.02 0.06 -0.04 2.02 2.06 1wgoA19 PRO 85 HG2 -0.02 -0.03 -0.05 -0.04 2.03 1.90 1wgoA19 PRO 85 HG3 -0.01 0.02 0.02 -0.04 2.03 2.01 1wgoA19 PRO 85 HD2 -0.02 0.03 0.18 -0.04 3.68 3.83 1wgoA19 PRO 85 HD3 -0.01 0.18 0.15 -0.04 3.65 3.92 1wgoA19 ILE 86 H 0.07 0.32 0.19 -0.55 8.25 8.28 1wgoA19 ILE 86 HA -0.06 0.20 0.91 -0.75 4.18 4.48 1wgoA19 ILE 86 HB 0.20 -0.07 0.19 -0.04 1.89 2.16 1wgoA19 ILE 86 HG12 0.05 0.00 -0.09 -0.04 1.49 1.41 1wgoA19 ILE 86 HG13 0.01 0.06 -0.30 -0.04 1.21 0.95 1wgoA19 ILE 86 HG23 0.19 0.00 -0.23 -0.04 0.93 0.86 1wgoA19 ILE 86 HD13 0.08 -0.01 -0.11 -0.04 0.88 0.81 1wgoA19 ARG 87 H -0.01 0.23 0.01 -0.55 8.46 8.14 1wgoA19 ARG 87 HA 0.03 0.21 0.63 -0.75 4.34 4.45 1wgoA19 ARG 87 HB2 -0.01 -0.01 -0.01 -0.04 1.90 1.83 1wgoA19 ARG 87 HB3 -0.01 -0.01 0.10 -0.04 1.80 1.84 1wgoA19 ARG 87 HG2 -0.04 -0.03 -0.23 -0.04 1.67 1.32 1wgoA19 ARG 87 HG3 -0.03 0.05 -0.13 -0.04 1.67 1.51 1wgoA19 ARG 87 HD2 -0.03 0.02 -0.08 -0.04 3.22 3.09 1wgoA19 ARG 87 HD3 -0.02 -0.00 -0.05 -0.04 3.22 3.10 1wgoA19 HIS 88 H 0.05 0.56 0.28 -0.55 8.41 8.75 1wgoA19 HIS 88 HA -0.13 0.12 0.75 -0.75 4.63 4.62 1wgoA19 HIS 88 HB2 0.05 0.03 -0.20 -0.04 3.26 3.11 1wgoA19 HIS 88 HB3 -0.02 0.03 -0.06 -0.04 3.20 3.11 1wgoA19 HIS 88 HD2 -0.94 -0.07 -0.45 -0.04 6.97 5.46 1wgoA19 HIS 88 HE1 -0.33 -0.11 -0.00 -0.04 7.75 7.27 1wgoA19 ARG 89 H -1.00 0.18 0.13 -0.55 8.46 7.22 1wgoA19 ARG 89 HA -0.30 0.27 0.92 -0.75 4.34 4.47 1wgoA19 ARG 89 HB2 -0.20 -0.02 -0.19 -0.04 1.90 1.45 1wgoA19 ARG 89 HB3 -0.34 -0.04 -0.00 -0.04 1.80 1.37 1wgoA19 ARG 89 HG2 -0.12 -0.11 -0.12 -0.04 1.67 1.28 1wgoA19 ARG 89 HG3 -0.11 0.04 -0.10 -0.04 1.67 1.46 1wgoA19 ARG 89 HD2 -0.22 -0.15 -0.82 -0.04 3.22 1.99 1wgoA19 ARG 89 HD3 -0.08 0.17 -0.12 -0.04 3.22 3.15 1wgoA19 TYR 90 H -0.08 0.18 0.08 -0.55 8.29 7.92 1wgoA19 TYR 90 HA -0.10 0.14 0.80 -0.75 4.56 4.65 1wgoA19 TYR 90 HB2 0.02 -0.06 0.05 -0.04 3.06 3.03 1wgoA19 TYR 90 HB3 0.07 0.08 -0.03 -0.04 2.98 3.05 1wgoA19 TYR 90 HD2 -0.09 -0.02 -0.01 -0.04 7.15 6.99 1wgoA19 TYR 90 HE2 -0.30 -0.07 -0.08 -0.04 6.85 6.35 1wgoA19 GLU 91 H 0.21 0.07 0.12 -0.55 8.60 8.44 1wgoA19 GLU 91 HA 0.04 0.24 0.88 -0.75 4.29 4.69 1wgoA19 GLU 91 HB2 0.08 -0.07 0.13 -0.04 2.09 2.19 1wgoA19 GLU 91 HB3 0.05 0.04 -0.04 -0.04 1.99 2.00 1wgoA19 GLU 91 HG2 -0.02 0.02 -0.26 -0.04 2.34 2.04 1wgoA19 GLU 91 HG3 0.01 -0.01 -0.05 -0.04 2.34 2.25 1wgoA19 SER 92 H 0.15 0.00 0.16 -0.55 8.46 8.22 1wgoA19 SER 92 HA 0.05 0.25 0.94 -0.75 4.49 4.98 1wgoA19 SER 92 HB2 0.06 -0.10 0.03 -0.04 3.95 3.90 1wgoA19 SER 92 HB3 0.05 0.08 0.00 -0.04 3.93 4.03 1wgoA19 PRO 93 HA 0.01 0.05 0.41 -0.51 4.44 4.40 1wgoA19 PRO 93 HB2 -0.02 0.01 -0.05 -0.04 2.28 2.18 1wgoA19 PRO 93 HB3 0.01 0.15 0.18 -0.04 2.02 2.32 1wgoA19 PRO 93 HG2 -0.01 -0.00 0.08 -0.04 2.03 2.05 1wgoA19 PRO 93 HG3 0.00 0.00 0.15 -0.04 2.03 2.14 1wgoA19 PRO 93 HD2 0.01 0.05 0.25 -0.04 3.68 3.96 1wgoA19 PRO 93 HD3 0.03 0.19 0.22 -0.04 3.65 4.04 1wgoA19 GLY 94 H -0.10 0.38 0.18 -0.55 8.43 8.34 1wgoA19 GLY 94 HA2 -0.16 -0.08 0.39 -0.51 4.01 3.65 1wgoA19 GLY 94 HA3 -0.28 0.22 0.87 -0.51 4.01 4.31 1wgoA19 ILE 95 H -0.17 0.07 0.17 -0.55 8.25 7.77 1wgoA19 ILE 95 HA -0.11 0.01 0.56 -0.75 4.18 3.89 1wgoA19 ILE 95 HB -0.08 -0.05 0.14 -0.04 1.89 1.86 1wgoA19 ILE 95 HG12 0.04 0.02 0.05 -0.04 1.49 1.56 1wgoA19 ILE 95 HG13 0.00 -0.05 0.21 -0.04 1.21 1.33 1wgoA19 ILE 95 HG23 0.03 0.05 -0.08 -0.04 0.93 0.89 1wgoA19 ILE 95 HD13 -0.03 -0.01 0.07 -0.04 0.88 0.87 1wgoA19 TYR 96 H 0.01 0.44 0.37 -0.55 8.29 8.56 1wgoA19 TYR 96 HA -0.12 0.20 0.96 -0.75 4.56 4.84 1wgoA19 TYR 96 HB2 -0.05 -0.10 0.07 -0.04 3.06 2.94 1wgoA19 TYR 96 HB3 -0.01 0.06 0.03 -0.04 2.98 3.02 1wgoA19 TYR 96 HD2 -0.36 -0.12 -0.01 -0.04 7.15 6.63 1wgoA19 TYR 96 HE2 -0.41 -0.05 -0.00 -0.04 6.85 6.35 1wgoA19 ARG 97 H 0.01 0.18 0.18 -0.55 8.46 8.28 1wgoA19 ARG 97 HA -0.57 0.18 1.12 -0.75 4.34 4.32 1wgoA19 ARG 97 HB2 -0.16 -0.02 0.20 -0.04 1.90 1.88 1wgoA19 ARG 97 HB3 -0.31 0.02 0.04 -0.04 1.80 1.51 1wgoA19 ARG 97 HG2 -1.30 0.04 -0.06 -0.04 1.67 0.31 1wgoA19 ARG 97 HG3 -0.29 -0.02 -0.13 -0.04 1.67 1.18 1wgoA19 ARG 97 HD2 -0.15 0.01 -0.03 -0.04 3.22 3.00 1wgoA19 ARG 97 HD3 -0.01 -0.01 -0.04 -0.04 3.22 3.12 1wgoA19 VAL 98 H -0.13 0.46 0.33 -0.55 8.24 8.36 1wgoA19 VAL 98 HA -0.10 0.41 1.01 -0.75 4.13 4.70 1wgoA19 VAL 98 HB -0.15 -0.07 0.03 -0.04 2.12 1.89 1wgoA19 VAL 98 HG13 -0.42 -0.02 -0.13 -0.04 0.97 0.36 1wgoA19 VAL 98 HG23 0.01 0.01 -0.10 -0.04 0.95 0.83 1wgoA19 SER 99 H -0.10 0.55 0.34 -0.55 8.46 8.70 1wgoA19 SER 99 HA -0.03 0.10 1.02 -0.75 4.49 4.82 1wgoA19 SER 99 HB2 -0.02 0.01 -0.12 -0.04 3.95 3.78 1wgoA19 SER 99 HB3 -0.03 -0.03 0.08 -0.04 3.93 3.91 1wgoA19 VAL 100 H -0.02 0.65 0.18 -0.55 8.24 8.50 1wgoA19 VAL 100 HA -0.03 0.28 1.02 -0.75 4.13 4.65 1wgoA19 VAL 100 HB -0.06 -0.01 -0.15 -0.04 2.12 1.86 1wgoA19 VAL 100 HG13 -0.00 -0.01 -0.00 -0.04 0.97 0.91 1wgoA19 VAL 100 HG23 0.02 0.03 -0.23 -0.04 0.95 0.73 1wgoA19 ARG 101 H 0.00 0.47 0.22 -0.55 8.46 8.59 1wgoA19 ARG 101 HA 0.03 0.12 0.97 -0.75 4.34 4.71 1wgoA19 ARG 101 HB2 0.01 0.01 0.05 -0.04 1.90 1.92 1wgoA19 ARG 101 HB3 -0.01 0.05 0.13 -0.04 1.80 1.93 1wgoA19 ARG 101 HG2 0.00 -0.06 -0.39 -0.04 1.67 1.18 1wgoA19 ARG 101 HG3 0.03 0.02 -0.00 -0.04 1.67 1.67 1wgoA19 ARG 101 HD2 -0.01 0.00 -0.04 -0.04 3.22 3.13 1wgoA19 ARG 101 HD3 -0.01 -0.02 -0.09 -0.04 3.22 3.06 1wgoA19 ALA 102 H 0.04 0.37 0.36 -0.55 8.40 8.62 1wgoA19 ALA 102 HA -0.05 0.17 0.77 -0.75 4.34 4.48 1wgoA19 ALA 102 HB3 0.01 -0.01 -0.10 -0.04 1.41 1.26 1wgoA19 GLU 103 H -0.09 0.31 0.18 -0.55 8.60 8.45 1wgoA19 GLU 103 HA 0.08 0.05 0.91 -0.75 4.29 4.58 1wgoA19 GLU 103 HB2 0.06 0.04 -0.13 -0.04 2.09 2.02 1wgoA19 GLU 103 HB3 -0.02 -0.05 0.09 -0.04 1.99 1.97 1wgoA19 GLU 103 HG2 -0.03 0.17 -0.24 -0.04 2.34 2.20 1wgoA19 GLU 103 HG3 -0.04 -0.00 -0.01 -0.04 2.34 2.24 1wgoA19 ASN 104 H 0.01 0.58 0.37 -0.55 8.53 8.94 1wgoA19 ASN 104 HA -0.05 0.16 1.00 -0.75 4.76 5.12 1wgoA19 ASN 104 HB2 -0.03 -0.08 0.18 -0.04 2.88 2.91 1wgoA19 ASN 104 HB3 -0.07 -0.07 0.11 -0.04 2.79 2.72 1wgoA19 ASN 104 HD21 -0.00 -0.04 -0.05 -0.04 7.03 6.90 1wgoA19 ASN 104 HD22 0.02 -0.04 -0.04 -0.04 7.74 7.64 1wgoA19 THR 105 H -0.03 0.12 0.18 -0.55 8.28 8.00 1wgoA19 THR 105 HA -0.02 0.10 0.36 -0.75 4.39 4.07 1wgoA19 THR 105 HB -0.01 0.05 0.03 -0.04 4.32 4.35 1wgoA19 THR 105 HG23 -0.02 0.01 0.09 -0.04 1.22 1.26 1wgoA19 ALA 106 H -0.00 -0.04 -0.17 -0.55 8.40 7.64 1wgoA19 ALA 106 HA 0.00 0.08 0.41 -0.75 4.34 4.08 1wgoA19 ALA 106 HB3 0.01 -0.00 -0.10 -0.04 1.41 1.28 1wgoA19 GLY 107 H 0.03 -0.05 -0.07 -0.55 8.43 7.80 1wgoA19 GLY 107 HA2 0.09 0.30 0.84 -0.51 4.01 4.73 1wgoA19 GLY 107 HA3 0.08 -0.06 0.36 -0.51 4.01 3.88 1wgoA19 HIS 108 H 0.22 0.27 0.22 -0.55 8.41 8.57 1wgoA19 HIS 108 HA -0.01 -0.07 0.67 -0.75 4.63 4.47 1wgoA19 HIS 108 HB2 -0.01 0.23 0.35 -0.04 3.26 3.79 1wgoA19 HIS 108 HB3 -0.02 0.07 -0.11 -0.04 3.20 3.11 1wgoA19 HIS 108 HD2 -0.01 0.01 -0.05 -0.04 6.97 6.87 1wgoA19 HIS 108 HE1 0.00 -0.00 0.05 -0.04 7.75 7.75 1wgoA19 ASP 109 H 0.02 0.34 0.24 -0.55 8.40 8.45 1wgoA19 ASP 109 HA -0.18 0.16 0.86 -0.75 4.63 4.72 1wgoA19 ASP 109 HB2 -0.01 0.15 -0.12 -0.04 2.71 2.69 1wgoA19 ASP 109 HB3 0.03 -0.09 -0.09 -0.04 2.70 2.52 1wgoA19 GLU 110 H -0.04 0.25 0.25 -0.55 8.60 8.51 1wgoA19 GLU 110 HA 0.03 0.29 0.86 -0.75 4.29 4.71 1wgoA19 GLU 110 HB2 0.01 -0.08 0.05 -0.04 2.09 2.03 1wgoA19 GLU 110 HB3 -0.01 -0.03 0.01 -0.04 1.99 1.91 1wgoA19 GLU 110 HG2 0.01 0.16 -0.25 -0.04 2.34 2.22 1wgoA19 GLU 110 HG3 0.01 -0.07 -0.10 -0.04 2.34 2.13 1wgoA19 ALA 111 H 0.02 0.70 0.33 -0.55 8.40 8.89 1wgoA19 ALA 111 HA 0.02 0.20 0.99 -0.75 4.34 4.79 1wgoA19 ALA 111 HB3 0.01 0.07 0.12 -0.04 1.41 1.58 1wgoA19 VAL 112 H 0.04 0.24 0.28 -0.55 8.24 8.25 1wgoA19 VAL 112 HA 0.04 0.17 1.06 -0.75 4.13 4.64 1wgoA19 VAL 112 HB 0.11 -0.03 0.05 -0.04 2.12 2.21 1wgoA19 VAL 112 HG13 0.27 0.04 -0.04 -0.04 0.97 1.20 1wgoA19 VAL 112 HG23 0.06 0.03 -0.28 -0.04 0.95 0.72 1wgoA19 LEU 113 H 0.09 0.87 0.40 -0.55 8.37 9.19 1wgoA19 LEU 113 HA 0.22 0.10 0.76 -0.75 4.35 4.67 1wgoA19 LEU 113 HB2 0.10 0.04 -0.27 -0.04 1.64 1.46 1wgoA19 LEU 113 HB3 0.08 -0.04 -0.08 -0.04 1.64 1.55 1wgoA19 LEU 113 HG 0.19 0.02 0.08 -0.04 1.64 1.89 1wgoA19 LEU 113 HD13 0.29 0.06 -0.27 -0.04 0.93 0.97 1wgoA19 LEU 113 HD23 0.31 0.03 -0.44 -0.04 0.89 0.75 1wgoA19 PHE 114 H 0.34 0.19 0.17 -0.55 8.34 8.50 1wgoA19 PHE 114 HA 0.09 0.27 1.20 -0.75 4.62 5.42 1wgoA19 PHE 114 HB2 0.04 -0.04 0.17 -0.04 3.15 3.29 1wgoA19 PHE 114 HB3 0.04 0.04 0.02 -0.04 3.06 3.13 1wgoA19 PHE 114 HD2 0.03 -0.10 -0.26 -0.04 7.28 6.91 1wgoA19 PHE 114 HE2 0.01 -0.01 -0.07 -0.04 7.38 7.27 1wgoA19 PHE 114 HZ 0.01 -0.01 -0.04 -0.04 7.32 7.25 1wgoA19 VAL 115 H 0.13 0.49 0.31 -0.55 8.24 8.62 1wgoA19 VAL 115 HA 0.17 0.18 0.83 -0.75 4.13 4.56 1wgoA19 VAL 115 HB 0.29 0.00 0.08 -0.04 2.12 2.46 1wgoA19 VAL 115 HG13 0.22 -0.03 -0.17 -0.04 0.97 0.95 1wgoA19 VAL 115 HG23 0.38 0.02 -0.15 -0.04 0.95 1.17 1wgoA19 GLN 116 H 0.10 0.20 0.08 -0.55 8.47 8.31 1wgoA19 GLN 116 HA 0.03 0.12 0.94 -0.75 4.36 4.70 1wgoA19 GLN 116 HB2 0.06 0.05 -0.02 -0.04 2.15 2.19 1wgoA19 GLN 116 HB3 0.05 0.09 0.19 -0.04 2.02 2.32 1wgoA19 GLN 116 HG2 0.03 -0.04 0.05 -0.04 2.40 2.39 1wgoA19 GLN 116 HG3 0.01 -0.01 -0.18 -0.04 2.39 2.17 1wgoA19 GLN 116 HE21 0.02 -0.02 -0.00 -0.04 6.97 6.93 1wgoA19 GLN 116 HE22 0.02 0.00 -0.00 -0.04 7.69 7.67 1wgoA19 VAL 117 H 0.00 0.22 -0.16 -0.55 8.24 7.75 1wgoA19 VAL 117 HA 0.06 0.04 0.82 -0.75 4.13 4.30 1wgoA19 VAL 117 HB 0.13 -0.06 -0.13 -0.04 2.12 2.02 1wgoA19 VAL 117 HG13 -0.01 -0.06 -0.02 -0.04 0.97 0.84 1wgoA19 VAL 117 HG23 0.07 0.04 -0.32 -0.04 0.95 0.70 1wgoA19 SER 118 H 0.03 0.21 0.20 -0.55 8.46 8.35 1wgoA19 SER 118 HA -0.00 -0.01 0.32 -0.75 4.49 4.05 1wgoA19 SER 118 HB2 0.01 -0.05 0.11 -0.04 3.95 3.98 1wgoA19 SER 118 HB3 0.01 0.16 0.01 -0.04 3.93 4.07 1wgoA19 GLY 119 H 0.00 0.04 0.15 -0.55 8.43 8.08 1wgoA19 GLY 119 HA2 0.00 0.16 0.76 -0.51 4.01 4.42 1wgoA19 GLY 119 HA3 -0.00 0.01 0.37 -0.51 4.01 3.88 1wgoA19 PRO 120 HA 0.01 0.08 0.43 -0.51 4.44 4.46 1wgoA19 PRO 120 HB2 0.01 -0.02 -0.03 -0.04 2.28 2.20 1wgoA19 PRO 120 HB3 0.01 0.09 0.12 -0.04 2.02 2.21 1wgoA19 PRO 120 HG2 0.00 -0.00 0.06 -0.04 2.03 2.05 1wgoA19 PRO 120 HG3 0.01 0.06 0.10 -0.04 2.03 2.16 1wgoA19 PRO 120 HD2 0.00 0.06 0.25 -0.04 3.68 3.95 1wgoA19 PRO 120 HD3 0.01 0.17 0.24 -0.04 3.65 4.03 1wgoA19 SER 121 H 0.01 0.19 0.09 -0.55 8.46 8.20 1wgoA19 SER 121 HA 0.00 0.09 0.78 -0.75 4.49 4.61 1wgoA19 SER 121 HB2 0.00 -0.03 0.05 -0.04 3.95 3.93 1wgoA19 SER 121 HB3 0.00 0.07 -0.02 -0.04 3.93 3.94 1wgoA19 SER 122 H 0.00 0.13 0.09 -0.55 8.46 8.14 1wgoA19 SER 122 HA 0.00 0.08 0.57 -0.75 4.49 4.39 1wgoA19 SER 122 HB2 0.00 -0.03 0.07 -0.04 3.95 3.95 1wgoA19 SER 122 HB3 0.00 0.01 0.07 -0.04 3.93 3.97 1wgoA19 GLY 123 H 0.00 0.09 0.08 -0.55 8.43 8.05 1wgoA19 GLY 123 HA2 0.00 0.03 0.16 -0.51 4.01 3.69 1wgoA19 GLY 123 HA3 0.00 0.27 0.73 -0.51 4.01 4.50