============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 14 0.900 57.580 2.056 33.879 -99.200 -91.000 HIS 34 0.900 62.671 -10.703 46.061 -99.200 -91.000 TYR 36 0.840 71.720 -6.565 50.999 -99.200 -91.000 TYR 37 0.840 65.755 -2.630 50.851 -99.200 -91.000 HIS 50 0.900 67.783 8.998 50.246 -99.200 -91.000 HIS 52 0.900 57.859 12.148 53.350 -99.200 -91.000 PHE 89 1.000 56.061 5.046 44.694 -99.200 -91.000 TYR 91 0.840 51.701 14.035 50.564 -99.200 -91.000 TYR 92 0.840 49.030 12.090 46.347 -99.200 -91.000 TYR 106 0.840 40.869 27.456 49.447 -99.200 -91.000 TRP 110 1.040 41.357 22.613 48.889 -99.200 -91.000 TRP6 110 1.020 40.891 20.537 47.865 -99.200 -91.000 PHE 115 1.000 53.806 23.067 47.045 -99.200 -91.000 TRP 116 1.040 52.511 18.263 48.544 -99.200 -91.000 TRP6 116 1.020 54.688 18.130 47.633 -99.200 -91.000 TYR 123 0.840 56.808 16.399 40.672 -99.200 -91.000 HIS 133 0.900 61.223 29.515 31.097 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wgbB1 ARG 16 HA -0.07 0.01 0.23 -0.75 4.34 3.76 2wgbB1 ARG 16 HB2 -0.06 0.06 0.06 -0.04 1.90 1.91 2wgbB1 ARG 16 HB3 -0.05 -0.02 0.08 -0.04 1.80 1.76 2wgbB1 ARG 16 HG2 -0.05 -0.04 -0.36 -0.04 1.67 1.17 2wgbB1 ARG 16 HG3 -0.10 0.02 -0.03 -0.04 1.67 1.52 2wgbB1 ARG 16 HD2 -0.04 0.02 -0.01 -0.04 3.22 3.15 2wgbB1 ARG 16 HD3 -0.03 0.00 -0.04 -0.04 3.22 3.11 2wgbB1 ALA 17 H -0.05 0.27 0.11 -0.55 8.40 8.19 2wgbB1 ALA 17 HA -0.03 0.06 0.44 -0.75 4.34 4.05 2wgbB1 ALA 17 HB3 -0.03 0.05 0.12 -0.04 1.41 1.51 2wgbB1 ILE 18 H -0.04 0.18 -0.43 -0.55 8.25 7.41 2wgbB1 ILE 18 HA -0.03 0.12 0.49 -0.75 4.18 4.00 2wgbB1 ILE 18 HB 0.02 0.06 -0.01 -0.04 1.89 1.92 2wgbB1 ILE 18 HG12 -0.00 -0.01 -0.08 -0.04 1.49 1.36 2wgbB1 ILE 18 HG13 -0.04 0.00 -0.08 -0.04 1.21 1.05 2wgbB1 ILE 18 HG23 0.03 0.00 -0.23 -0.04 0.93 0.69 2wgbB1 ILE 18 HD13 -0.01 0.00 -0.09 -0.04 0.88 0.74 2wgbB1 LEU 19 H -0.04 0.24 -0.16 -0.55 8.37 7.86 2wgbB1 LEU 19 HA -0.08 0.03 0.50 -0.75 4.35 4.05 2wgbB1 LEU 19 HB2 -0.08 0.15 0.12 -0.04 1.64 1.79 2wgbB1 LEU 19 HB3 -0.04 0.01 0.00 -0.04 1.64 1.56 2wgbB1 LEU 19 HG -0.01 -0.06 -0.02 -0.04 1.64 1.51 2wgbB1 LEU 19 HD13 -0.04 0.02 -0.03 -0.04 0.93 0.84 2wgbB1 LEU 19 HD23 -0.12 -0.01 -0.08 -0.04 0.89 0.64 2wgbB1 ASP 20 H -0.04 0.51 -0.14 -0.55 8.40 8.18 2wgbB1 ASP 20 HA -0.00 0.06 0.49 -0.75 4.63 4.43 2wgbB1 ASP 20 HB2 -0.03 0.04 0.19 -0.04 2.71 2.88 2wgbB1 ASP 20 HB3 -0.02 0.03 -0.02 -0.04 2.70 2.65 2wgbB1 ALA 21 H -0.04 0.63 -0.14 -0.55 8.40 8.30 2wgbB1 ALA 21 HA -0.04 0.05 0.32 -0.75 4.34 3.91 2wgbB1 ALA 21 HB3 -0.04 0.02 0.02 -0.04 1.41 1.37 2wgbB1 ALA 22 H -0.06 0.52 -0.31 -0.55 8.40 8.00 2wgbB1 ALA 22 HA -0.10 -0.07 0.34 -0.75 4.34 3.76 2wgbB1 ALA 22 HB3 -0.09 0.03 0.06 -0.04 1.41 1.37 2wgbB1 MET 23 H -0.05 0.55 -0.21 -0.55 8.47 8.20 2wgbB1 MET 23 HA -0.11 -0.03 0.35 -0.75 4.52 3.97 2wgbB1 MET 23 HB2 -0.03 0.17 0.18 -0.04 2.15 2.43 2wgbB1 MET 23 HB3 -0.05 -0.01 -0.01 -0.04 2.03 1.92 2wgbB1 MET 23 HG2 -0.01 -0.07 0.03 -0.04 2.63 2.54 2wgbB1 MET 23 HG3 0.02 0.14 0.10 -0.04 2.56 2.77 2wgbB1 MET 23 HE3 -0.03 -0.00 -0.00 -0.04 2.10 2.03 2wgbB1 LEU 24 H -0.07 0.44 -0.23 -0.55 8.37 7.96 2wgbB1 LEU 24 HA -0.10 0.03 0.40 -0.75 4.35 3.94 2wgbB1 LEU 24 HB2 -0.06 0.01 0.09 -0.04 1.64 1.64 2wgbB1 LEU 24 HB3 -0.07 0.09 0.16 -0.04 1.64 1.78 2wgbB1 LEU 24 HG -0.09 -0.02 -0.20 -0.04 1.64 1.29 2wgbB1 LEU 24 HD13 -0.07 -0.01 0.04 -0.04 0.93 0.85 2wgbB1 LEU 24 HD23 -0.05 -0.01 -0.01 -0.04 0.89 0.78 2wgbB1 VAL 25 H -0.11 0.72 -0.01 -0.55 8.24 8.29 2wgbB1 VAL 25 HA -0.16 0.03 0.38 -0.75 4.13 3.62 2wgbB1 VAL 25 HB -0.10 0.02 0.07 -0.04 2.12 2.07 2wgbB1 VAL 25 HG13 -0.04 -0.03 -0.20 -0.04 0.97 0.66 2wgbB1 VAL 25 HG23 -0.06 0.04 -0.02 -0.04 0.95 0.86 2wgbB1 LEU 26 H -0.21 0.77 0.04 -0.55 8.37 8.42 2wgbB1 LEU 26 HA -0.27 0.16 0.12 -0.75 4.35 3.61 2wgbB1 LEU 26 HB2 -0.49 0.13 0.00 -0.04 1.64 1.24 2wgbB1 LEU 26 HB3 -1.19 -0.04 -0.03 -0.04 1.64 0.34 2wgbB1 LEU 26 HG -0.19 -0.04 0.04 -0.04 1.64 1.41 2wgbB1 LEU 26 HD13 -0.12 -0.03 -0.08 -0.04 0.93 0.66 2wgbB1 LEU 26 HD23 -0.14 0.05 -0.04 -0.04 0.89 0.72 2wgbB1 ALA 27 H -0.25 0.35 -0.58 -0.55 8.40 7.37 2wgbB1 ALA 27 HA -0.25 -0.06 0.26 -0.75 4.34 3.54 2wgbB1 ALA 27 HB3 -0.17 0.06 0.09 -0.04 1.41 1.35 2wgbB1 ASP 28 H -0.23 0.31 -0.27 -0.55 8.40 7.66 2wgbB1 ASP 28 HA -0.09 0.18 0.91 -0.75 4.63 4.88 2wgbB1 ASP 28 HB2 -0.39 0.05 0.07 -0.04 2.71 2.40 2wgbB1 ASP 28 HB3 -0.19 -0.05 0.05 -0.04 2.70 2.46 2wgbB1 HIS 29 H -0.15 0.45 -0.06 -0.55 8.41 8.11 2wgbB1 HIS 29 HA -0.04 0.18 0.85 -0.75 4.63 4.87 2wgbB1 HIS 29 HB2 -0.07 0.03 0.15 -0.04 3.26 3.33 2wgbB1 HIS 29 HB3 -0.04 -0.12 0.07 -0.04 3.20 3.07 2wgbB1 HIS 29 HD2 -0.03 -0.08 -0.01 -0.04 6.97 6.80 2wgbB1 HIS 29 HE1 -0.02 0.01 -0.04 -0.04 7.75 7.65 2wgbB1 PRO 30 HA -0.20 0.15 0.37 -0.51 4.44 4.25 2wgbB1 PRO 30 HB2 0.25 -0.02 -0.04 -0.04 2.28 2.43 2wgbB1 PRO 30 HB3 0.21 0.10 0.06 -0.04 2.02 2.35 2wgbB1 PRO 30 HG2 0.07 -0.07 0.03 -0.04 2.03 2.02 2wgbB1 PRO 30 HG3 0.08 0.06 0.00 -0.04 2.03 2.13 2wgbB1 PRO 30 HD2 0.07 0.13 0.06 -0.04 3.68 3.90 2wgbB1 PRO 30 HD3 0.02 0.25 -0.29 -0.04 3.65 3.59 2wgbB1 THR 31 H 0.05 0.10 -0.34 -0.55 8.28 7.54 2wgbB1 THR 31 HA 0.07 0.21 0.75 -0.75 4.39 4.67 2wgbB1 THR 31 HB 0.03 -0.03 0.13 -0.04 4.32 4.41 2wgbB1 THR 31 HG23 0.05 0.01 -0.07 -0.04 1.22 1.16 2wgbB1 ALA 32 H 0.02 0.44 -0.41 -0.55 8.40 7.91 2wgbB1 ALA 32 HA 0.01 -0.03 0.32 -0.75 4.34 3.89 2wgbB1 ALA 32 HB3 0.03 0.00 0.01 -0.04 1.41 1.41 2wgbB1 ALA 33 H 0.01 0.06 0.18 -0.55 8.40 8.11 2wgbB1 ALA 33 HA 0.02 0.25 0.70 -0.75 4.34 4.55 2wgbB1 ALA 33 HB3 0.03 0.01 0.13 -0.04 1.41 1.54 2wgbB1 LEU 34 H 0.03 0.22 0.18 -0.55 8.37 8.25 2wgbB1 LEU 34 HA -0.03 0.12 0.33 -0.75 4.35 4.02 2wgbB1 LEU 34 HB2 0.02 -0.01 0.12 -0.04 1.64 1.73 2wgbB1 LEU 34 HB3 -0.15 0.02 -0.01 -0.04 1.64 1.47 2wgbB1 LEU 34 HG -0.05 -0.02 0.11 -0.04 1.64 1.63 2wgbB1 LEU 34 HD13 -0.39 0.00 -0.07 -0.04 0.93 0.43 2wgbB1 LEU 34 HD23 -0.10 0.01 -0.03 -0.04 0.89 0.72 2wgbB1 GLY 35 H 0.07 0.10 -0.27 -0.55 8.43 7.78 2wgbB1 GLY 35 HA2 0.07 0.04 0.47 -0.51 4.01 4.08 2wgbB1 GLY 35 HA3 0.06 0.09 0.28 -0.51 4.01 3.92 2wgbB1 ASP 36 H 0.02 0.31 -0.17 -0.55 8.40 8.01 2wgbB1 ASP 36 HA 0.02 0.08 0.50 -0.75 4.63 4.48 2wgbB1 ASP 36 HB2 0.02 0.14 0.13 -0.04 2.71 2.95 2wgbB1 ASP 36 HB3 0.02 0.06 -0.04 -0.04 2.70 2.71 2wgbB1 ILE 37 H -0.00 0.29 -0.24 -0.55 8.25 7.74 2wgbB1 ILE 37 HA -0.03 0.10 0.36 -0.75 4.18 3.86 2wgbB1 ILE 37 HB -0.03 0.07 0.06 -0.04 1.89 1.95 2wgbB1 ILE 37 HG12 -0.06 0.02 -0.12 -0.04 1.49 1.29 2wgbB1 ILE 37 HG13 -0.03 0.04 -0.15 -0.04 1.21 1.03 2wgbB1 ILE 37 HG23 -0.06 -0.02 -0.14 -0.04 0.93 0.67 2wgbB1 ILE 37 HD13 -0.07 0.00 -0.11 -0.04 0.88 0.66 2wgbB1 ALA 38 H 0.01 0.43 -0.16 -0.55 8.40 8.13 2wgbB1 ALA 38 HA 0.01 -0.02 0.32 -0.75 4.34 3.91 2wgbB1 ALA 38 HB3 0.04 0.04 -0.08 -0.04 1.41 1.38 2wgbB1 ALA 39 H 0.01 0.45 -0.18 -0.55 8.40 8.14 2wgbB1 ALA 39 HA 0.01 0.03 0.44 -0.75 4.34 4.06 2wgbB1 ALA 39 HB3 0.01 0.02 0.11 -0.04 1.41 1.52 2wgbB1 ALA 40 H -0.01 0.41 -0.22 -0.55 8.40 8.03 2wgbB1 ALA 40 HA -0.01 0.06 0.43 -0.75 4.34 4.06 2wgbB1 ALA 40 HB3 -0.03 0.00 0.10 -0.04 1.41 1.44 2wgbB1 ALA 41 H -0.01 0.31 -0.33 -0.55 8.40 7.82 2wgbB1 ALA 41 HA -0.02 0.11 0.64 -0.75 4.34 4.32 2wgbB1 ALA 41 HB3 -0.02 -0.06 -0.05 -0.04 1.41 1.25 2wgbB1 GLY 42 H -0.00 0.35 -0.15 -0.55 8.43 8.08 2wgbB1 GLY 42 HA2 0.00 0.04 0.31 -0.51 4.01 3.84 2wgbB1 GLY 42 HA3 -0.00 0.09 0.67 -0.51 4.01 4.25 2wgbB1 VAL 43 H 0.01 0.52 0.14 -0.55 8.24 8.36 2wgbB1 VAL 43 HA 0.01 0.20 0.79 -0.75 4.13 4.38 2wgbB1 VAL 43 HB 0.02 -0.11 0.09 -0.04 2.12 2.08 2wgbB1 VAL 43 HG13 -0.02 0.03 -0.28 -0.04 0.97 0.66 2wgbB1 VAL 43 HG23 0.02 0.01 -0.16 -0.04 0.95 0.78 2wgbB1 GLY 44 H 0.04 0.13 0.14 -0.55 8.43 8.20 2wgbB1 GLY 44 HA2 0.04 0.19 0.55 -0.51 4.01 4.28 2wgbB1 GLY 44 HA3 0.04 0.02 0.36 -0.51 4.01 3.92 2wgbB1 ARG 45 H 0.05 0.26 0.18 -0.55 8.46 8.40 2wgbB1 ARG 45 HA 0.12 0.08 0.44 -0.75 4.34 4.22 2wgbB1 SER 46 H 0.06 0.03 -0.31 -0.55 8.46 7.70 2wgbB1 SER 46 HA 0.06 0.14 0.41 -0.75 4.49 4.35 2wgbB1 SER 46 HB2 0.05 -0.01 -0.02 -0.04 3.95 3.92 2wgbB1 SER 46 HB3 0.03 0.09 -0.01 -0.04 3.93 4.01 2wgbB1 THR 47 H 0.09 0.04 -0.25 -0.55 8.28 7.61 2wgbB1 THR 47 HA 0.17 0.11 0.39 -0.75 4.39 4.30 2wgbB1 THR 47 HB 0.10 0.11 0.13 -0.04 4.32 4.62 2wgbB1 THR 47 HG23 0.21 0.02 -0.10 -0.04 1.22 1.31 2wgbB1 VAL 48 H 0.14 0.40 -0.15 -0.55 8.24 8.08 2wgbB1 VAL 48 HA 0.21 0.04 0.32 -0.75 4.13 3.95 2wgbB1 VAL 48 HB 0.10 0.02 0.08 -0.04 2.12 2.27 2wgbB1 VAL 48 HG13 0.01 0.02 -0.19 -0.04 0.97 0.77 2wgbB1 VAL 48 HG23 0.07 0.01 -0.06 -0.04 0.95 0.93 2wgbB1 HIS 49 H 0.24 0.44 -0.16 -0.55 8.41 8.38 2wgbB1 HIS 49 HA 0.09 0.21 0.13 -0.75 4.63 4.30 2wgbB1 HIS 49 HB2 0.04 0.10 0.08 -0.04 3.26 3.44 2wgbB1 HIS 49 HB3 0.03 0.01 0.04 -0.04 3.20 3.24 2wgbB1 HIS 49 HD2 0.04 0.20 0.09 -0.04 6.97 7.25 2wgbB1 HIS 49 HE1 0.03 -0.15 -0.00 -0.04 7.75 7.58 2wgbB1 ARG 50 H 0.12 0.17 -1.08 -0.55 8.46 7.12 2wgbB1 ARG 50 HA -0.05 0.09 0.65 -0.75 4.34 4.28 2wgbB1 TYR 51 H 0.17 0.33 0.07 -0.55 8.29 8.31 2wgbB1 TYR 51 HA -0.22 0.13 0.72 -0.75 4.56 4.43 2wgbB1 TYR 51 HB2 -0.26 -0.01 0.08 -0.04 3.06 2.83 2wgbB1 TYR 51 HB3 -0.54 -0.04 0.06 -0.04 2.98 2.42 2wgbB1 TYR 51 HD2 -0.09 0.23 0.06 -0.04 7.15 7.31 2wgbB1 TYR 51 HE2 -0.03 -0.05 -0.00 -0.04 6.85 6.73 2wgbB1 TYR 52 H 0.09 0.79 -0.02 -0.55 8.29 8.60 2wgbB1 TYR 52 HA 0.02 0.16 0.67 -0.75 4.56 4.66 2wgbB1 TYR 52 HB2 -0.03 -0.03 0.05 -0.04 3.06 3.00 2wgbB1 TYR 52 HB3 -0.01 -0.12 0.02 -0.04 2.98 2.83 2wgbB1 TYR 52 HD2 0.02 -0.03 -0.20 -0.04 7.15 6.90 2wgbB1 TYR 52 HE2 -0.00 -0.02 -0.07 -0.04 6.85 6.71 2wgbB1 PRO 53 HA 0.11 0.31 0.39 -0.51 4.44 4.73 2wgbB1 PRO 53 HB2 0.05 -0.07 -0.01 -0.04 2.28 2.20 2wgbB1 PRO 53 HB3 0.04 0.04 0.10 -0.04 2.02 2.16 2wgbB1 PRO 53 HG2 0.00 -0.00 0.01 -0.04 2.03 2.00 2wgbB1 PRO 53 HG3 -0.01 0.20 -0.04 -0.04 2.03 2.13 2wgbB1 PRO 53 HD2 0.05 0.00 0.05 -0.04 3.68 3.74 2wgbB1 PRO 53 HD3 -0.03 0.28 -0.54 -0.04 3.65 3.32 2wgbB1 GLU 54 H 0.08 0.13 -0.24 -0.55 8.60 8.02 2wgbB1 GLU 54 HA 0.06 0.22 0.86 -0.75 4.29 4.68 2wgbB1 ARG 55 H 0.03 0.23 0.15 -0.55 8.46 8.32 2wgbB1 ARG 55 HA -0.03 0.08 0.36 -0.75 4.34 4.00 2wgbB1 ARG 55 HB2 0.02 -0.00 0.17 -0.04 1.90 2.05 2wgbB1 ARG 55 HB3 0.02 0.03 0.11 -0.04 1.80 1.91 2wgbB1 ARG 55 HG2 0.02 0.01 -0.08 -0.04 1.67 1.59 2wgbB1 ARG 55 HG3 -0.01 -0.04 0.07 -0.04 1.67 1.66 2wgbB1 ARG 55 HD2 0.03 -0.11 0.06 -0.04 3.22 3.15 2wgbB1 ARG 55 HD3 0.03 0.02 -0.00 -0.04 3.22 3.23 2wgbB1 THR 56 H 0.03 0.09 -0.27 -0.55 8.28 7.58 2wgbB1 THR 56 HA 0.01 0.10 0.36 -0.75 4.39 4.11 2wgbB1 THR 56 HB 0.01 0.08 0.03 -0.04 4.32 4.41 2wgbB1 THR 56 HG23 0.01 0.01 0.02 -0.04 1.22 1.22 2wgbB1 ASP 57 H 0.05 0.31 -0.38 -0.55 8.40 7.83 2wgbB1 ASP 57 HA 0.09 0.08 0.46 -0.75 4.63 4.50 2wgbB1 ASP 57 HB2 0.18 0.14 0.12 -0.04 2.71 3.11 2wgbB1 ASP 57 HB3 0.24 0.08 0.05 -0.04 2.70 3.04 2wgbB1 LEU 58 H -0.01 0.29 -0.11 -0.55 8.37 7.99 2wgbB1 LEU 58 HA -0.79 0.05 0.41 -0.75 4.35 3.26 2wgbB1 LEU 58 HB2 -0.39 0.01 0.06 -0.04 1.64 1.28 2wgbB1 LEU 58 HB3 -0.17 0.12 0.13 -0.04 1.64 1.68 2wgbB1 LEU 58 HG -0.23 0.03 -0.23 -0.04 1.64 1.16 2wgbB1 LEU 58 HD13 -0.86 -0.01 -0.05 -0.04 0.93 -0.03 2wgbB1 LEU 58 HD23 -0.18 -0.00 -0.06 -0.04 0.89 0.61 2wgbB1 LEU 59 H -0.04 0.48 -0.07 -0.55 8.37 8.20 2wgbB1 LEU 59 HA 0.04 0.02 0.41 -0.75 4.35 4.06 2wgbB1 LEU 59 HB2 0.01 0.02 0.13 -0.04 1.64 1.76 2wgbB1 LEU 59 HB3 0.01 0.03 -0.06 -0.04 1.64 1.58 2wgbB1 LEU 59 HG 0.12 0.03 0.01 -0.04 1.64 1.76 2wgbB1 LEU 59 HD13 0.10 0.02 -0.02 -0.04 0.93 0.99 2wgbB1 LEU 59 HD23 0.05 -0.01 -0.06 -0.04 0.89 0.83 2wgbB1 ARG 60 H 0.01 0.45 -0.33 -0.55 8.46 8.04 2wgbB1 ARG 60 HA 0.03 0.04 0.45 -0.75 4.34 4.10 2wgbB1 ARG 60 HB2 0.03 0.02 0.14 -0.04 1.90 2.06 2wgbB1 ARG 60 HB3 0.06 0.22 0.24 -0.04 1.80 2.28 2wgbB1 ARG 60 HG2 0.06 -0.02 -0.28 -0.04 1.67 1.39 2wgbB1 ARG 60 HG3 0.04 -0.03 0.00 -0.04 1.67 1.64 2wgbB1 ARG 60 HD2 0.03 -0.01 0.01 -0.04 3.22 3.21 2wgbB1 ARG 60 HD3 0.06 0.01 0.04 -0.04 3.22 3.28 2wgbB1 ALA 61 H 0.04 0.45 -0.02 -0.55 8.40 8.33 2wgbB1 ALA 61 HA 0.08 0.01 0.43 -0.75 4.34 4.11 2wgbB1 ALA 61 HB3 0.11 0.02 0.11 -0.04 1.41 1.60 2wgbB1 LEU 62 H -0.03 0.61 -0.15 -0.55 8.37 8.25 2wgbB1 LEU 62 HA 0.06 -0.02 0.46 -0.75 4.35 4.10 2wgbB1 LEU 62 HB2 -0.04 -0.00 0.07 -0.04 1.64 1.63 2wgbB1 LEU 62 HB3 0.05 0.12 0.12 -0.04 1.64 1.88 2wgbB1 LEU 62 HG 0.07 -0.01 -0.19 -0.04 1.64 1.46 2wgbB1 LEU 62 HD13 0.02 -0.03 0.03 -0.04 0.93 0.92 2wgbB1 LEU 62 HD23 0.04 -0.00 -0.14 -0.04 0.89 0.75 2wgbB1 ALA 63 H 0.05 0.66 -0.10 -0.55 8.40 8.46 2wgbB1 ALA 63 HA 0.05 -0.02 0.42 -0.75 4.34 4.04 2wgbB1 ALA 63 HB3 0.08 0.05 0.12 -0.04 1.41 1.61 2wgbB1 ARG 64 H 0.09 0.52 -0.11 -0.55 8.46 8.41 2wgbB1 ARG 64 HA 0.10 0.02 0.47 -0.75 4.34 4.17 2wgbB1 ARG 64 HB2 0.09 0.12 0.18 -0.04 1.90 2.25 2wgbB1 ARG 64 HB3 0.08 -0.05 0.01 -0.04 1.80 1.79 2wgbB1 ARG 64 HG2 0.05 -0.04 0.04 -0.04 1.67 1.68 2wgbB1 ARG 64 HG3 0.06 0.16 0.06 -0.04 1.67 1.91 2wgbB1 ARG 64 HD2 0.06 -0.01 -0.02 -0.04 3.22 3.21 2wgbB1 ARG 64 HD3 0.05 -0.03 0.00 -0.04 3.22 3.20 2wgbB1 HIS 65 H 0.17 0.52 -0.14 -0.55 8.41 8.42 2wgbB1 HIS 65 HA 0.04 -0.00 0.41 -0.75 4.63 4.32 2wgbB1 HIS 65 HB2 0.02 0.02 0.13 -0.04 3.26 3.40 2wgbB1 HIS 65 HB3 0.01 0.12 0.19 -0.04 3.20 3.47 2wgbB1 HIS 65 HD2 -0.01 0.03 -0.08 -0.04 6.97 6.87 2wgbB1 HIS 65 HE1 0.01 -0.00 -0.02 -0.04 7.75 7.69 2wgbB1 VAL 66 H 0.04 0.79 0.03 -0.55 8.24 8.55 2wgbB1 VAL 66 HA -0.19 0.02 0.45 -0.75 4.13 3.66 2wgbB1 VAL 66 HB -0.06 0.09 0.09 -0.04 2.12 2.20 2wgbB1 VAL 66 HG13 -0.14 0.01 -0.22 -0.04 0.97 0.59 2wgbB1 VAL 66 HG23 -0.02 0.02 -0.01 -0.04 0.95 0.89 2wgbB1 HIS 67 H 0.06 0.69 -0.17 -0.55 8.41 8.44 2wgbB1 HIS 67 HA -0.01 0.00 0.53 -0.75 4.63 4.40 2wgbB1 HIS 67 HB2 0.01 0.00 0.19 -0.04 3.26 3.43 2wgbB1 HIS 67 HB3 0.01 0.00 -0.01 -0.04 3.20 3.16 2wgbB1 HIS 67 HD2 0.00 0.03 -0.08 -0.04 6.97 6.88 2wgbB1 HIS 67 HE1 0.04 0.02 0.01 -0.04 7.75 7.76 2wgbB1 ASP 68 H 0.06 0.58 -0.17 -0.55 8.40 8.32 2wgbB1 ASP 68 HA 0.05 -0.01 0.46 -0.75 4.63 4.38 2wgbB1 ASP 68 HB2 0.02 0.21 0.23 -0.04 2.71 3.12 2wgbB1 ASP 68 HB3 0.04 -0.06 0.02 -0.04 2.70 2.65 2wgbB1 LEU 69 H -0.12 0.53 -0.09 -0.55 8.37 8.14 2wgbB1 LEU 69 HA -0.05 0.00 0.44 -0.75 4.35 3.99 2wgbB1 LEU 69 HB2 -0.15 0.11 0.18 -0.04 1.64 1.74 2wgbB1 LEU 69 HB3 -0.08 -0.01 0.01 -0.04 1.64 1.52 2wgbB1 LEU 69 HG -0.52 0.15 0.06 -0.04 1.64 1.30 2wgbB1 LEU 69 HD13 -0.26 -0.01 -0.03 -0.04 0.93 0.58 2wgbB1 LEU 69 HD23 -0.07 -0.02 -0.00 -0.04 0.89 0.76 2wgbB1 SER 70 H -0.02 0.60 -0.10 -0.55 8.46 8.39 2wgbB1 SER 70 HA 0.06 0.06 0.44 -0.75 4.49 4.29 2wgbB1 SER 70 HB2 -0.01 0.05 0.12 -0.04 3.95 4.07 2wgbB1 SER 70 HB3 0.04 0.04 0.18 -0.04 3.93 4.15 2wgbB1 ASN 71 H 0.06 0.62 -0.10 -0.55 8.53 8.57 2wgbB1 ASN 71 HA 0.06 -0.03 0.48 -0.75 4.76 4.52 2wgbB1 ASN 71 HB2 0.05 0.15 0.20 -0.04 2.88 3.23 2wgbB1 ASN 71 HB3 0.04 -0.08 0.01 -0.04 2.79 2.72 2wgbB1 ASN 71 HD21 0.04 -0.03 0.01 -0.04 7.03 7.01 2wgbB1 ASN 71 HD22 0.04 -0.01 -0.01 -0.04 7.74 7.72 2wgbB1 ALA 72 H 0.03 0.63 -0.11 -0.55 8.40 8.40 2wgbB1 ALA 72 HA 0.02 -0.02 0.47 -0.75 4.34 4.06 2wgbB1 ALA 72 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 2wgbB1 ALA 73 H 0.03 0.52 -0.26 -0.55 8.40 8.14 2wgbB1 ALA 73 HA 0.02 0.01 0.43 -0.75 4.34 4.05 2wgbB1 ALA 73 HB3 0.04 0.03 0.07 -0.04 1.41 1.52 2wgbB1 ILE 74 H 0.04 0.49 -0.13 -0.55 8.25 8.09 2wgbB1 ILE 74 HA 0.01 0.06 0.39 -0.75 4.18 3.89 2wgbB1 ILE 74 HB 0.03 0.08 0.17 -0.04 1.89 2.13 2wgbB1 ILE 74 HG12 -0.01 -0.02 -0.00 -0.04 1.49 1.42 2wgbB1 ILE 74 HG13 0.07 0.15 0.04 -0.04 1.21 1.43 2wgbB1 ILE 74 HG23 -0.02 -0.04 -0.19 -0.04 0.93 0.64 2wgbB1 ILE 74 HD13 0.06 -0.04 -0.06 -0.04 0.88 0.80 2wgbB1 GLU 75 H 0.02 0.57 -0.10 -0.55 8.60 8.54 2wgbB1 GLU 75 HA 0.00 -0.03 0.43 -0.75 4.29 3.94 2wgbB1 ARG 76 H 0.01 0.54 -0.23 -0.55 8.46 8.23 2wgbB1 ARG 76 HA 0.01 -0.01 0.44 -0.75 4.34 4.02 2wgbB1 ARG 76 HB2 0.01 0.15 0.18 -0.04 1.90 2.20 2wgbB1 ARG 76 HB3 0.01 -0.06 -0.01 -0.04 1.80 1.70 2wgbB1 ARG 76 HG2 0.01 -0.07 0.05 -0.04 1.67 1.61 2wgbB1 ARG 76 HG3 0.01 0.12 0.07 -0.04 1.67 1.83 2wgbB1 ARG 76 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.15 2wgbB1 ARG 76 HD3 0.01 -0.06 -0.02 -0.04 3.22 3.11 2wgbB1 ALA 77 H 0.00 0.37 -0.38 -0.55 8.40 7.84 2wgbB1 ALA 77 HA 0.00 -0.01 0.35 -0.75 4.34 3.93 2wgbB1 ALA 77 HB3 -0.00 0.02 -0.05 -0.04 1.41 1.33 2wgbB1 ASP 78 H -0.00 0.31 -0.65 -0.55 8.40 7.51 2wgbB1 ASP 78 HA -0.01 -0.00 0.35 -0.75 4.63 4.22 2wgbB1 ASP 78 HB2 -0.00 0.12 -0.08 -0.04 2.71 2.70 2wgbB1 ASP 78 HB3 -0.00 0.07 0.05 -0.04 2.70 2.78 2wgbB1 PRO 79 HA -0.03 0.15 0.27 -0.51 4.44 4.32 2wgbB1 PRO 79 HB2 -0.04 -0.01 -0.09 -0.04 2.28 2.10 2wgbB1 PRO 79 HB3 -0.06 0.02 0.03 -0.04 2.02 1.98 2wgbB1 PRO 79 HG2 -0.04 -0.07 -0.05 -0.04 2.03 1.83 2wgbB1 PRO 79 HG3 -0.04 0.09 -0.05 -0.04 2.03 2.00 2wgbB1 PRO 79 HD2 -0.02 0.01 0.11 -0.04 3.68 3.74 2wgbB1 PRO 79 HD3 -0.01 0.27 0.14 -0.04 3.65 4.01 2wgbB1 THR 80 H -0.01 0.04 -0.40 -0.55 8.28 7.35 2wgbB1 THR 80 HA -0.01 0.21 0.68 -0.75 4.39 4.52 2wgbB1 THR 80 HB -0.01 -0.01 0.10 -0.04 4.32 4.35 2wgbB1 THR 80 HG23 -0.01 -0.01 -0.08 -0.04 1.22 1.08 2wgbB1 SER 81 H -0.01 0.46 -0.27 -0.55 8.46 8.09 2wgbB1 SER 81 HA -0.01 0.04 0.75 -0.75 4.49 4.53 2wgbB1 SER 81 HB2 -0.01 -0.10 0.01 -0.04 3.95 3.81 2wgbB1 SER 81 HB3 -0.01 0.26 0.13 -0.04 3.93 4.27 2wgbB1 GLY 82 H -0.00 0.03 0.14 -0.55 8.43 8.05 2wgbB1 GLY 82 HA2 -0.00 -0.04 0.33 -0.51 4.01 3.78 2wgbB1 GLY 82 HA3 -0.00 0.06 0.31 -0.51 4.01 3.86 2wgbB1 PRO 83 HA -0.00 0.06 0.48 -0.51 4.44 4.46 2wgbB1 PRO 83 HB2 -0.00 -0.18 0.09 -0.04 2.28 2.14 2wgbB1 PRO 83 HB3 -0.00 0.04 0.14 -0.04 2.02 2.16 2wgbB1 PRO 83 HG2 -0.00 0.04 0.11 -0.04 2.03 2.14 2wgbB1 PRO 83 HG3 -0.00 0.07 0.11 -0.04 2.03 2.17 2wgbB1 PRO 83 HD2 -0.00 0.13 0.21 -0.04 3.68 3.98 2wgbB1 PRO 83 HD3 -0.00 0.10 0.22 -0.04 3.65 3.92 2wgbB1 VAL 84 H -0.01 0.14 0.20 -0.55 8.24 8.03 2wgbB1 VAL 84 HA -0.01 0.25 0.36 -0.75 4.13 3.97 2wgbB1 VAL 84 HB -0.01 -0.09 0.12 -0.04 2.12 2.10 2wgbB1 VAL 84 HG13 -0.01 0.04 0.01 -0.04 0.97 0.96 2wgbB1 VAL 84 HG23 -0.01 0.03 0.08 -0.04 0.95 1.01 2wgbB1 ASP 85 H -0.01 0.04 -0.14 -0.55 8.40 7.75 2wgbB1 ASP 85 HA -0.01 0.13 0.41 -0.75 4.63 4.42 2wgbB1 ASP 85 HB2 -0.00 0.02 0.10 -0.04 2.71 2.79 2wgbB1 ASP 85 HB3 -0.00 -0.06 0.06 -0.04 2.70 2.66 2wgbB1 ALA 86 H -0.01 0.10 -0.21 -0.55 8.40 7.73 2wgbB1 ALA 86 HA -0.01 0.00 0.38 -0.75 4.34 3.96 2wgbB1 ALA 86 HB3 -0.00 0.04 0.07 -0.04 1.41 1.47 2wgbB1 ALA 87 H -0.01 0.40 -0.28 -0.55 8.40 7.96 2wgbB1 ALA 87 HA -0.01 0.08 0.43 -0.75 4.34 4.08 2wgbB1 ALA 87 HB3 -0.02 0.07 0.08 -0.04 1.41 1.50 2wgbB1 LEU 88 H -0.02 0.69 -0.04 -0.55 8.37 8.45 2wgbB1 LEU 88 HA -0.02 0.00 0.44 -0.75 4.35 4.01 2wgbB1 LEU 88 HB2 -0.01 0.15 0.25 -0.04 1.64 1.98 2wgbB1 LEU 88 HB3 -0.00 -0.09 -0.02 -0.04 1.64 1.49 2wgbB1 LEU 88 HG -0.02 0.13 0.08 -0.04 1.64 1.78 2wgbB1 LEU 88 HD13 -0.01 -0.02 -0.01 -0.04 0.93 0.86 2wgbB1 LEU 88 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.79 2wgbB1 ARG 89 H -0.01 0.46 -0.23 -0.55 8.46 8.13 2wgbB1 ARG 89 HA -0.01 -0.02 0.40 -0.75 4.34 3.95 2wgbB1 ARG 89 HB2 -0.01 -0.01 0.08 -0.04 1.90 1.92 2wgbB1 ARG 89 HB3 -0.01 0.17 0.15 -0.04 1.80 2.08 2wgbB1 ARG 89 HG2 -0.00 0.03 -0.26 -0.04 1.67 1.39 2wgbB1 ARG 89 HG3 -0.01 -0.09 -0.01 -0.04 1.67 1.53 2wgbB1 ARG 89 HD2 -0.00 0.02 -0.02 -0.04 3.22 3.18 2wgbB1 ARG 89 HD3 0.01 -0.06 -0.04 -0.04 3.22 3.08 2wgbB1 ARG 90 H -0.01 0.54 -0.12 -0.55 8.46 8.32 2wgbB1 ARG 90 HA 0.00 -0.05 0.47 -0.75 4.34 4.01 2wgbB1 ARG 90 HB2 -0.01 0.21 0.19 -0.04 1.90 2.25 2wgbB1 ARG 90 HB3 -0.00 -0.05 0.06 -0.04 1.80 1.77 2wgbB1 ARG 90 HG2 -0.00 -0.13 0.04 -0.04 1.67 1.54 2wgbB1 ARG 90 HG3 -0.00 0.21 0.09 -0.04 1.67 1.92 2wgbB1 ARG 90 HD2 -0.00 -0.05 0.03 -0.04 3.22 3.16 2wgbB1 ARG 90 HD3 -0.00 -0.11 -0.01 -0.04 3.22 3.05 2wgbB1 VAL 91 H -0.01 0.63 -0.13 -0.55 8.24 8.18 2wgbB1 VAL 91 HA 0.00 0.01 0.41 -0.75 4.13 3.80 2wgbB1 VAL 91 HB -0.02 0.16 0.17 -0.04 2.12 2.39 2wgbB1 VAL 91 HG13 -0.11 -0.04 -0.16 -0.04 0.97 0.63 2wgbB1 VAL 91 HG23 -0.06 0.06 -0.00 -0.04 0.95 0.91 2wgbB1 VAL 92 H 0.02 0.74 0.01 -0.55 8.24 8.46 2wgbB1 VAL 92 HA -0.00 -0.01 0.42 -0.75 4.13 3.77 2wgbB1 VAL 92 HB -0.03 0.09 0.17 -0.04 2.12 2.31 2wgbB1 VAL 92 HG13 -0.13 -0.02 -0.10 -0.04 0.97 0.67 2wgbB1 VAL 92 HG23 -0.02 0.04 -0.00 -0.04 0.95 0.93 2wgbB1 GLU 93 H -0.01 0.71 -0.19 -0.55 8.60 8.57 2wgbB1 GLU 93 HA -0.02 -0.06 0.32 -0.75 4.29 3.78 2wgbB1 GLU 93 HB2 -0.00 0.34 0.20 -0.04 2.09 2.59 2wgbB1 GLU 93 HB3 0.01 0.05 0.02 -0.04 1.99 2.03 2wgbB1 GLU 93 HG2 0.01 -0.05 -0.01 -0.04 2.34 2.25 2wgbB1 GLU 93 HG3 -0.00 -0.08 0.02 -0.04 2.34 2.24 2wgbB1 SER 94 H 0.02 0.63 -0.16 -0.55 8.46 8.40 2wgbB1 SER 94 HA 0.03 -0.02 0.35 -0.75 4.49 4.10 2wgbB1 SER 94 HB2 0.03 -0.09 0.04 -0.04 3.95 3.90 2wgbB1 SER 94 HB3 0.02 0.13 0.11 -0.04 3.93 4.16 2wgbB1 GLN 95 H 0.06 0.48 -0.26 -0.55 8.47 8.21 2wgbB1 GLN 95 HA 0.18 0.06 0.60 -0.75 4.36 4.44 2wgbB1 GLN 95 HB2 0.05 0.09 0.10 -0.04 2.15 2.34 2wgbB1 GLN 95 HB3 0.32 -0.07 -0.01 -0.04 2.02 2.22 2wgbB1 GLN 95 HG2 0.12 0.23 0.01 -0.04 2.40 2.73 2wgbB1 GLN 95 HG3 0.17 -0.06 -0.04 -0.04 2.39 2.42 2wgbB1 GLN 95 HE21 0.12 0.07 0.01 -0.04 6.97 7.13 2wgbB1 GLN 95 HE22 0.10 0.03 -0.18 -0.04 7.69 7.60 2wgbB1 LEU 96 H 0.01 0.64 -0.02 -0.55 8.37 8.46 2wgbB1 LEU 96 HA 0.05 -0.02 0.42 -0.75 4.35 4.05 2wgbB1 LEU 96 HB2 -0.11 0.07 0.10 -0.04 1.64 1.67 2wgbB1 LEU 96 HB3 -0.01 0.10 0.14 -0.04 1.64 1.83 2wgbB1 LEU 96 HG 0.02 -0.00 -0.13 -0.04 1.64 1.48 2wgbB1 LEU 96 HD13 -0.21 0.00 -0.09 -0.04 0.93 0.59 2wgbB1 LEU 96 HD23 -0.05 -0.03 -0.05 -0.04 0.89 0.72 2wgbB1 ASP 97 H 0.06 0.55 -0.22 -0.55 8.40 8.24 2wgbB1 ASP 97 HA 0.06 0.02 0.36 -0.75 4.63 4.31 2wgbB1 ASP 97 HB2 0.04 0.10 0.06 -0.04 2.71 2.87 2wgbB1 ASP 97 HB3 0.03 -0.06 0.04 -0.04 2.70 2.67 2wgbB1 LEU 98 H 0.11 0.27 -0.43 -0.55 8.37 7.77 2wgbB1 LEU 98 HA 0.02 0.02 0.60 -0.75 4.35 4.23 2wgbB1 LEU 98 HB2 0.11 0.17 0.17 -0.04 1.64 2.05 2wgbB1 LEU 98 HB3 0.02 -0.12 0.04 -0.04 1.64 1.54 2wgbB1 LEU 98 HG 0.05 0.19 0.08 -0.04 1.64 1.92 2wgbB1 LEU 98 HD13 0.06 -0.02 -0.06 -0.04 0.93 0.87 2wgbB1 LEU 98 HD23 -0.00 -0.02 -0.01 -0.04 0.89 0.81 2wgbB1 GLY 99 H 0.19 0.31 -0.28 -0.55 8.43 8.11 2wgbB1 GLY 99 HA2 -0.02 0.11 0.35 -0.51 4.01 3.94 2wgbB1 GLY 99 HA3 -0.11 0.11 0.52 -0.51 4.01 4.02 2wgbB1 PRO 100 HA -1.24 0.02 0.29 -0.51 4.44 3.00 2wgbB1 PRO 100 HB2 -0.23 0.15 0.03 -0.04 2.28 2.19 2wgbB1 PRO 100 HB3 -0.27 0.01 0.13 -0.04 2.02 1.85 2wgbB1 PRO 100 HG2 -0.15 0.12 0.07 -0.04 2.03 2.03 2wgbB1 PRO 100 HG3 -0.19 0.02 0.11 -0.04 2.03 1.93 2wgbB1 PRO 100 HD2 -0.21 0.15 0.20 -0.04 3.68 3.78 2wgbB1 PRO 100 HD3 -0.20 0.16 0.26 -0.04 3.65 3.83 2wgbB1 ILE 101 H -0.22 0.24 -0.36 -0.55 8.25 7.36 2wgbB1 ILE 101 HA -0.06 0.04 0.39 -0.75 4.18 3.79 2wgbB1 ILE 101 HB -0.13 0.12 0.10 -0.04 1.89 1.93 2wgbB1 ILE 101 HG12 -0.06 -0.02 0.01 -0.04 1.49 1.37 2wgbB1 ILE 101 HG13 0.02 -0.08 -0.00 -0.04 1.21 1.10 2wgbB1 ILE 101 HG23 -0.08 0.04 -0.15 -0.04 0.93 0.69 2wgbB1 ILE 101 HD13 -0.26 0.05 -0.06 -0.04 0.88 0.57 2wgbB1 VAL 102 H -0.17 0.52 -0.31 -0.55 8.24 7.73 2wgbB1 VAL 102 HA -0.14 0.01 0.32 -0.75 4.13 3.57 2wgbB1 VAL 102 HB 0.04 0.09 0.03 -0.04 2.12 2.24 2wgbB1 VAL 102 HG13 -0.09 -0.02 -0.17 -0.04 0.97 0.65 2wgbB1 VAL 102 HG23 0.02 0.02 -0.01 -0.04 0.95 0.95 2wgbB1 LEU 103 H -0.14 0.28 -0.22 -0.55 8.37 7.75 2wgbB1 LEU 103 HA -0.14 0.09 0.55 -0.75 4.35 4.10 2wgbB1 LEU 103 HB2 -0.09 0.14 0.13 -0.04 1.64 1.78 2wgbB1 LEU 103 HB3 -0.24 -0.02 -0.05 -0.04 1.64 1.29 2wgbB1 LEU 103 HG 0.32 -0.02 -0.05 -0.04 1.64 1.85 2wgbB1 LEU 103 HD13 0.11 -0.00 -0.01 -0.04 0.93 0.99 2wgbB1 LEU 103 HD23 0.08 0.01 -0.05 -0.04 0.89 0.89 2wgbB1 PHE 104 H 0.04 0.48 -0.02 -0.55 8.34 8.29 2wgbB1 PHE 104 HA -0.06 0.00 0.35 -0.75 4.62 4.16 2wgbB1 PHE 104 HB2 -0.10 0.07 0.05 -0.04 3.15 3.13 2wgbB1 PHE 104 HB3 -0.10 0.10 0.15 -0.04 3.06 3.17 2wgbB1 PHE 104 HD2 -0.05 0.01 -0.08 -0.04 7.28 7.12 2wgbB1 PHE 104 HE2 -0.03 -0.02 -0.00 -0.04 7.38 7.29 2wgbB1 PHE 104 HZ -0.03 -0.00 0.02 -0.04 7.32 7.27 2wgbB1 VAL 105 H 0.04 0.51 -0.24 -0.55 8.24 8.00 2wgbB1 VAL 105 HA -0.23 0.03 0.40 -0.75 4.13 3.57 2wgbB1 VAL 105 HB -0.02 -0.07 0.11 -0.04 2.12 2.10 2wgbB1 VAL 105 HG13 0.12 0.03 -0.07 -0.04 0.97 1.01 2wgbB1 VAL 105 HG23 -0.26 0.03 -0.09 -0.04 0.95 0.60 2wgbB1 TYR 106 H 0.02 0.33 -0.51 -0.55 8.29 7.58 2wgbB1 TYR 106 HA -0.03 0.11 0.66 -0.75 4.56 4.54 2wgbB1 TYR 106 HB2 -0.27 -0.05 0.07 -0.04 3.06 2.77 2wgbB1 TYR 106 HB3 -0.26 0.10 0.19 -0.04 2.98 2.96 2wgbB1 TYR 106 HD2 0.05 0.00 0.00 -0.04 7.15 7.17 2wgbB1 TYR 106 HE2 -0.05 -0.03 -0.02 -0.04 6.85 6.71 2wgbB1 TYR 107 H 0.00 0.21 -0.18 -0.55 8.29 7.77 2wgbB1 TYR 107 HA -0.30 0.17 0.88 -0.75 4.56 4.55 2wgbB1 TYR 107 HB2 -0.10 0.11 0.00 -0.04 3.06 3.04 2wgbB1 TYR 107 HB3 -0.10 -0.07 -0.10 -0.04 2.98 2.67 2wgbB1 TYR 107 HD2 0.06 -0.01 -0.19 -0.04 7.15 6.96 2wgbB1 TYR 107 HE2 0.19 -0.03 -0.06 -0.04 6.85 6.91 2wgbB1 GLU 108 H -0.21 0.26 0.03 -0.55 8.60 8.13 2wgbB1 GLU 108 HA -0.15 0.02 0.37 -0.75 4.29 3.77 2wgbB1 GLU 108 HB2 -0.63 0.15 0.15 -0.04 2.09 1.71 2wgbB1 GLU 108 HB3 -0.30 0.05 0.10 -0.04 1.99 1.79 2wgbB1 GLU 108 HG2 -0.23 -0.03 -0.05 -0.04 2.34 2.00 2wgbB1 GLU 108 HG3 -0.14 -0.24 -0.27 -0.04 2.34 1.64 2wgbB1 PRO 109 HA -0.08 0.12 0.37 -0.51 4.44 4.34 2wgbB1 PRO 109 HB2 -0.04 -0.00 -0.04 -0.04 2.28 2.16 2wgbB1 PRO 109 HB3 -0.04 0.04 0.12 -0.04 2.02 2.09 2wgbB1 PRO 109 HG2 -0.04 -0.11 0.08 -0.04 2.03 1.91 2wgbB1 PRO 109 HG3 -0.03 0.04 0.07 -0.04 2.03 2.07 2wgbB1 PRO 109 HD2 -0.08 0.03 0.22 -0.04 3.68 3.81 2wgbB1 PRO 109 HD3 -0.05 0.21 0.19 -0.04 3.65 3.96 2wgbB1 SER 110 H -0.07 0.04 -0.28 -0.55 8.46 7.61 2wgbB1 SER 110 HA -0.04 0.02 0.17 -0.75 4.49 3.89 2wgbB1 SER 110 HB2 -0.03 -0.05 0.01 -0.04 3.95 3.84 2wgbB1 SER 110 HB3 -0.07 0.03 -0.06 -0.04 3.93 3.79 2wgbB1 ASP 125 HA 0.06 -0.06 0.24 -0.75 4.63 4.11 2wgbB1 ASP 125 HB2 0.13 0.09 0.04 -0.04 2.71 2.93 2wgbB1 ASP 125 HB3 0.13 0.02 0.04 -0.04 2.70 2.85 2wgbB1 GLU 126 H 0.02 0.15 0.12 -0.55 8.60 8.34 2wgbB1 GLU 126 HA 0.01 0.14 0.50 -0.75 4.29 4.18 2wgbB1 ALA 127 H -0.00 0.12 -0.06 -0.55 8.40 7.91 2wgbB1 ALA 127 HA -0.02 0.08 0.32 -0.75 4.34 3.96 2wgbB1 ALA 127 HB3 -0.02 0.04 0.02 -0.04 1.41 1.41 2wgbB1 ILE 128 H -0.06 0.17 -0.46 -0.55 8.25 7.34 2wgbB1 ILE 128 HA -0.24 0.08 0.42 -0.75 4.18 3.69 2wgbB1 ILE 128 HB -0.12 0.19 0.03 -0.04 1.89 1.96 2wgbB1 ILE 128 HG12 -0.60 0.02 -0.02 -0.04 1.49 0.85 2wgbB1 ILE 128 HG13 -0.17 -0.08 -0.05 -0.04 1.21 0.86 2wgbB1 ILE 128 HG23 -0.51 0.00 -0.19 -0.04 0.93 0.19 2wgbB1 ILE 128 HD13 -0.38 0.02 -0.04 -0.04 0.88 0.44 2wgbB1 VAL 129 H -0.06 0.32 -0.24 -0.55 8.24 7.72 2wgbB1 VAL 129 HA -0.06 0.03 0.42 -0.75 4.13 3.77 2wgbB1 GLU 130 H -0.05 0.25 -0.45 -0.55 8.60 7.81 2wgbB1 GLU 130 HA -0.02 0.02 0.54 -0.75 4.29 4.08 2wgbB1 VAL 131 H -0.08 0.44 0.04 -0.55 8.24 8.09 2wgbB1 VAL 131 HA -0.05 0.11 0.31 -0.75 4.13 3.75 2wgbB1 VAL 131 HB -0.08 -0.07 0.08 -0.04 2.12 2.01 2wgbB1 VAL 131 HG13 -0.18 -0.00 -0.05 -0.04 0.97 0.69 2wgbB1 VAL 131 HG23 -0.06 0.03 0.01 -0.04 0.95 0.89 2wgbB1 LEU 132 H -0.09 0.12 -0.72 -0.55 8.37 7.14 2wgbB1 LEU 132 HA -0.05 0.09 0.65 -0.75 4.35 4.28 2wgbB1 LEU 132 HB2 -0.07 -0.03 0.06 -0.04 1.64 1.56 2wgbB1 LEU 132 HB3 -0.04 -0.08 -0.05 -0.04 1.64 1.43 2wgbB1 LEU 132 HG -0.22 0.20 -0.03 -0.04 1.64 1.55 2wgbB1 LEU 132 HD13 -0.15 -0.06 -0.21 -0.04 0.93 0.46 2wgbB1 LEU 132 HD23 -0.07 0.00 -0.05 -0.04 0.89 0.73 2wgbB1 ASN 133 H -0.03 0.27 -0.26 -0.55 8.53 7.96 2wgbB1 ASN 133 HA 0.01 0.16 0.76 -0.75 4.76 4.94 2wgbB1 GLU 141 HA -0.05 -0.07 0.21 -0.75 4.29 3.63 2wgbB1 TYR 142 H 0.11 0.13 0.12 -0.55 8.29 8.09 2wgbB1 TYR 142 HA 0.01 0.23 0.97 -0.75 4.56 5.01 2wgbB1 TYR 142 HB2 0.15 -0.06 0.08 -0.04 3.06 3.19 2wgbB1 TYR 142 HB3 0.30 -0.03 0.01 -0.04 2.98 3.21 2wgbB1 TYR 142 HD2 0.04 -0.01 -0.00 -0.04 7.15 7.14 2wgbB1 TYR 142 HE2 0.11 0.01 -0.03 -0.04 6.85 6.90 2wgbB1 PRO 143 HA 0.07 0.09 0.44 -0.51 4.44 4.54 2wgbB1 PRO 143 HB2 0.12 0.00 -0.03 -0.04 2.28 2.33 2wgbB1 PRO 143 HB3 0.03 0.05 0.11 -0.04 2.02 2.17 2wgbB1 PRO 143 HG2 -0.21 0.03 0.07 -0.04 2.03 1.88 2wgbB1 PRO 143 HG3 -0.06 0.06 0.08 -0.04 2.03 2.07 2wgbB1 PRO 143 HD2 0.06 0.04 0.20 -0.04 3.68 3.94 2wgbB1 PRO 143 HD3 0.02 0.26 0.23 -0.04 3.65 4.12 2wgbB1 PRO 144 HA 0.11 0.02 0.47 -0.51 4.44 4.54 2wgbB1 PRO 144 HB2 0.07 0.03 0.08 -0.04 2.28 2.42 2wgbB1 PRO 144 HB3 0.07 0.03 0.11 -0.04 2.02 2.18 2wgbB1 PRO 144 HG2 0.05 0.04 0.10 -0.04 2.03 2.18 2wgbB1 PRO 144 HG3 0.06 0.07 0.12 -0.04 2.03 2.23 2wgbB1 PRO 144 HD2 0.06 0.10 0.21 -0.04 3.68 4.02 2wgbB1 PRO 144 HD3 0.06 0.15 0.23 -0.04 3.65 4.05 2wgbB1 GLY 145 H 0.11 0.14 0.18 -0.55 8.43 8.32 2wgbB1 GLY 145 HA2 0.10 -0.00 0.36 -0.51 4.01 3.95 2wgbB1 GLY 145 HA3 0.12 0.19 0.46 -0.51 4.01 4.27 2wgbB1 TRP 146 H 0.31 0.52 -0.54 -0.55 7.97 7.72 2wgbB1 TRP 146 HA 0.03 0.06 0.28 -0.75 4.62 4.24 2wgbB1 TRP 146 HB2 0.05 0.04 -0.01 -0.04 3.23 3.27 2wgbB1 TRP 146 HB3 0.03 0.07 0.03 -0.04 3.23 3.32 2wgbB1 TRP 146 HD1 -0.83 0.03 -0.13 -0.04 7.22 6.24 2wgbB1 TRP 146 HE1 -0.18 0.03 -0.05 -0.04 10.20 9.96 2wgbB1 TRP 146 HE3 0.03 0.02 -0.03 -0.04 7.59 7.57 2wgbB1 TRP 146 HZ2 0.01 0.01 -0.03 -0.04 7.44 7.39 2wgbB1 TRP 146 HZ3 0.04 0.01 -0.03 -0.04 7.13 7.11 2wgbB1 TRP 146 HH2 0.04 0.01 -0.03 -0.04 7.19 7.16 2wgbB1 ALA 147 H 0.09 0.14 -0.14 -0.55 8.40 7.95 2wgbB1 ALA 147 HA -0.29 0.11 0.30 -0.75 4.34 3.70 2wgbB1 ALA 147 HB3 -0.01 0.03 0.01 -0.04 1.41 1.40 2wgbB1 ARG 148 H -0.01 0.08 -0.33 -0.55 8.46 7.65 2wgbB1 ARG 148 HA -0.04 0.07 0.50 -0.75 4.34 4.11 2wgbB1 ARG 148 HB2 0.13 0.03 0.04 -0.04 1.90 2.07 2wgbB1 ARG 148 HB3 0.04 -0.06 0.05 -0.04 1.80 1.79 2wgbB1 ARG 148 HG2 0.10 0.31 0.11 -0.04 1.67 2.15 2wgbB1 ARG 148 HG3 0.27 0.01 -0.23 -0.04 1.67 1.68 2wgbB1 ARG 148 HD2 0.15 0.02 0.00 -0.04 3.22 3.35 2wgbB1 ARG 148 HD3 0.17 0.07 -0.02 -0.04 3.22 3.41 2wgbB1 ARG 149 H -0.08 0.47 -0.12 -0.55 8.46 8.17 2wgbB1 ARG 149 HA 0.13 0.03 0.50 -0.75 4.34 4.25 2wgbB1 ARG 149 HB2 -0.59 0.12 0.16 -0.04 1.90 1.54 2wgbB1 ARG 149 HB3 -0.35 -0.05 -0.01 -0.04 1.80 1.35 2wgbB1 ARG 149 HG2 0.05 -0.02 0.02 -0.04 1.67 1.69 2wgbB1 ARG 149 HG3 0.05 0.14 0.02 -0.04 1.67 1.84 2wgbB1 ARG 149 HD2 0.25 -0.02 -0.05 -0.04 3.22 3.36 2wgbB1 ARG 149 HD3 0.09 -0.02 -0.02 -0.04 3.22 3.22 2wgbB1 VAL 150 H -0.56 0.56 -0.18 -0.55 8.24 7.50 2wgbB1 VAL 150 HA -0.37 0.00 0.50 -0.75 4.13 3.52 2wgbB1 VAL 150 HB -0.40 0.12 0.14 -0.04 2.12 1.93 2wgbB1 VAL 150 HG13 -0.16 -0.01 -0.13 -0.04 0.97 0.63 2wgbB1 VAL 150 HG23 -0.91 0.02 -0.01 -0.04 0.95 0.01 2wgbB1 PHE 151 H -0.09 0.58 -0.04 -0.55 8.34 8.24 2wgbB1 PHE 151 HA -0.28 0.03 0.48 -0.75 4.62 4.08 2wgbB1 PHE 151 HB2 -0.32 0.05 0.11 -0.04 3.15 2.96 2wgbB1 PHE 151 HB3 -0.50 0.11 0.17 -0.04 3.06 2.80 2wgbB1 PHE 151 HD2 -1.27 0.04 -0.11 -0.04 7.28 5.90 2wgbB1 PHE 151 HE2 -1.04 0.01 -0.08 -0.04 7.38 6.22 2wgbB1 PHE 151 HZ -0.42 0.02 -0.16 -0.04 7.32 6.72 2wgbB1 TRP 152 H 0.08 0.57 -0.22 -0.55 7.97 7.85 2wgbB1 TRP 152 HA -0.13 -0.01 0.41 -0.75 4.62 4.13 2wgbB1 TRP 152 HB2 0.14 0.12 0.11 -0.04 3.23 3.56 2wgbB1 TRP 152 HB3 0.17 -0.05 0.02 -0.04 3.23 3.33 2wgbB1 TRP 152 HD1 -0.00 0.08 -0.06 -0.04 7.22 7.20 2wgbB1 TRP 152 HE1 -0.17 0.01 -0.02 -0.04 10.20 9.98 2wgbB1 TRP 152 HE3 0.02 -0.09 -0.02 -0.04 7.59 7.46 2wgbB1 TRP 152 HZ2 -0.04 -0.01 -0.05 -0.04 7.44 7.30 2wgbB1 TRP 152 HZ3 0.13 -0.01 -0.11 -0.04 7.13 7.10 2wgbB1 TRP 152 HH2 0.09 -0.00 -0.06 -0.04 7.19 7.18 2wgbB1 ALA 153 H 0.01 0.53 -0.19 -0.55 8.40 8.20 2wgbB1 ALA 153 HA 0.04 -0.01 0.55 -0.75 4.34 4.18 2wgbB1 ALA 153 HB3 -0.06 0.04 0.11 -0.04 1.41 1.47 2wgbB1 LEU 154 H -0.20 0.63 -0.14 -0.55 8.37 8.11 2wgbB1 LEU 154 HA -0.15 -0.00 0.46 -0.75 4.35 3.91 2wgbB1 LEU 154 HB2 -0.37 0.16 0.15 -0.04 1.64 1.54 2wgbB1 LEU 154 HB3 -0.24 -0.08 0.04 -0.04 1.64 1.32 2wgbB1 LEU 154 HG -0.16 0.18 0.05 -0.04 1.64 1.67 2wgbB1 LEU 154 HD13 -0.13 0.02 -0.08 -0.04 0.93 0.69 2wgbB1 LEU 154 HD23 -0.09 -0.02 -0.04 -0.04 0.89 0.69 2wgbB1 MET 155 H -0.42 0.54 -0.14 -0.55 8.47 7.90 2wgbB1 MET 155 HA -0.50 0.03 0.49 -0.75 4.52 3.79 2wgbB1 MET 155 HB2 0.01 0.11 0.12 -0.04 2.15 2.35 2wgbB1 MET 155 HB3 -0.26 -0.04 -0.06 -0.04 2.03 1.63 2wgbB1 MET 155 HG2 -1.47 0.27 -0.00 -0.04 2.63 1.39 2wgbB1 MET 155 HG3 -0.90 -0.03 -0.07 -0.04 2.56 1.52 2wgbB1 MET 155 HE3 -0.37 -0.00 -0.07 -0.04 2.10 1.62 2wgbB1 GLN 156 H -0.02 0.61 -0.19 -0.55 8.47 8.34 2wgbB1 GLN 156 HA 0.22 0.00 0.44 -0.75 4.36 4.27 2wgbB1 GLN 156 HB2 0.04 0.00 0.13 -0.04 2.15 2.28 2wgbB1 GLN 156 HB3 0.01 0.00 0.23 -0.04 2.02 2.22 2wgbB1 GLN 156 HG2 0.02 0.00 -0.32 -0.04 2.40 2.06 2wgbB1 GLN 156 HG3 0.02 0.00 0.02 -0.04 2.39 2.38 2wgbB1 GLN 156 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.90 2wgbB1 GLN 156 HE22 0.01 -0.03 -0.06 -0.04 7.69 7.57 2wgbB1 ALA 157 H -0.07 0.62 -0.09 -0.55 8.40 8.31 2wgbB1 ALA 157 HA -0.03 0.00 0.44 -0.75 4.34 4.00 2wgbB1 ALA 157 HB3 -0.07 0.05 0.09 -0.04 1.41 1.44 2wgbB1 GLY 158 H -0.20 0.52 -0.28 -0.55 8.43 7.93 2wgbB1 GLY 158 HA2 -0.13 -0.04 0.42 -0.51 4.01 3.75 2wgbB1 GLY 158 HA3 -0.26 0.09 0.30 -0.51 4.01 3.63 2wgbB1 TYR 159 H -0.25 0.63 0.00 -0.55 8.29 8.12 2wgbB1 TYR 159 HA -0.03 0.03 0.50 -0.75 4.56 4.32 2wgbB1 TYR 159 HB2 -0.02 0.09 0.16 -0.04 3.06 3.24 2wgbB1 TYR 159 HB3 -0.02 -0.03 0.08 -0.04 2.98 2.96 2wgbB1 TYR 159 HD2 -0.00 -0.02 -0.01 -0.04 7.15 7.07 2wgbB1 TYR 159 HE2 0.09 0.05 -0.06 -0.04 6.85 6.89 2wgbB1 GLU 160 H 0.05 0.50 -0.21 -0.55 8.60 8.40 2wgbB1 GLU 160 HA 0.04 0.04 0.50 -0.75 4.29 4.12 2wgbB1 GLU 160 HB2 0.01 0.13 0.18 -0.04 2.09 2.36 2wgbB1 GLU 160 HB3 0.01 -0.05 0.01 -0.04 1.99 1.92 2wgbB1 GLU 160 HG2 0.05 0.08 0.05 -0.04 2.34 2.48 2wgbB1 GLU 160 HG3 0.02 -0.04 0.01 -0.04 2.34 2.28 2wgbB1 ALA 161 H -0.02 0.57 -0.04 -0.55 8.40 8.37 2wgbB1 ALA 161 HA -0.02 0.02 0.51 -0.75 4.34 4.11 2wgbB1 ALA 161 HB3 -0.04 0.01 0.09 -0.04 1.41 1.43 2wgbB1 ALA 162 H 0.00 0.54 -0.21 -0.55 8.40 8.18 2wgbB1 ALA 162 HA -0.01 0.11 0.44 -0.75 4.34 4.12 2wgbB1 ALA 162 HB3 0.03 0.05 0.12 -0.04 1.41 1.57 2wgbB1 LYS 163 H 0.02 0.49 -0.11 -0.55 8.42 8.28 2wgbB1 LYS 163 HA 0.00 0.01 0.42 -0.75 4.32 4.00 2wgbB1 LYS 163 HB2 0.01 0.15 0.19 -0.04 1.87 2.19 2wgbB1 LYS 163 HB3 0.00 -0.06 0.05 -0.04 1.79 1.75 2wgbB1 LYS 163 HG2 -0.01 -0.05 0.07 -0.04 1.46 1.43 2wgbB1 LYS 163 HG3 0.02 0.10 0.13 -0.04 1.46 1.66 2wgbB1 LYS 163 HD2 -0.01 -0.02 0.00 -0.04 1.69 1.63 2wgbB1 LYS 163 HD3 0.01 -0.02 0.03 -0.04 1.68 1.66 2wgbB1 LYS 163 HE2 -0.00 -0.01 0.03 -0.04 2.99 2.97 2wgbB1 LYS 163 HE3 -0.02 -0.03 0.03 -0.04 2.99 2.93 2wgbB1 ASP 164 H -0.00 0.23 -0.58 -0.55 8.40 7.50 2wgbB1 ASP 164 HA -0.00 0.05 0.43 -0.75 4.63 4.35 2wgbB1 ASP 164 HB2 -0.00 0.13 0.15 -0.04 2.71 2.95 2wgbB1 ASP 164 HB3 -0.01 -0.02 0.10 -0.04 2.70 2.73 2wgbB1 GLY 165 H -0.01 0.46 -0.35 -0.55 8.43 7.98 2wgbB1 GLY 165 HA2 -0.01 0.03 0.25 -0.51 4.01 3.78 2wgbB1 GLY 165 HA3 -0.01 0.12 0.79 -0.51 4.01 4.40 2wgbB1 MET 166 H -0.02 0.42 0.01 -0.55 8.47 8.34 2wgbB1 MET 166 HA -0.03 0.00 0.40 -0.75 4.52 4.13 2wgbB1 MET 166 HB2 -0.03 0.00 0.05 -0.04 2.15 2.13 2wgbB1 MET 166 HB3 -0.04 -0.04 -0.19 -0.04 2.03 1.72 2wgbB1 MET 166 HG2 -0.09 0.01 -0.18 -0.04 2.63 2.34 2wgbB1 MET 166 HG3 -0.06 -0.02 -0.00 -0.04 2.56 2.44 2wgbB1 MET 166 HE3 -0.08 -0.03 -0.22 -0.04 2.10 1.73 2wgbB1 PRO 167 HA -0.01 0.14 0.43 -0.51 4.44 4.49 2wgbB1 PRO 167 HB2 -0.22 -0.22 0.04 -0.04 2.28 1.84 2wgbB1 PRO 167 HB3 0.05 0.06 0.13 -0.04 2.02 2.22 2wgbB1 PRO 167 HG2 -0.03 0.03 0.10 -0.04 2.03 2.09 2wgbB1 PRO 167 HG3 -0.00 0.15 0.13 -0.04 2.03 2.27 2wgbB1 PRO 167 HD2 -0.09 0.04 0.18 -0.04 3.68 3.77 2wgbB1 PRO 167 HD3 -0.04 0.23 0.26 -0.04 3.65 4.06 2wgbB1 ARG 168 H 0.01 0.20 0.19 -0.55 8.46 8.30 2wgbB1 ARG 168 HA -0.04 0.18 0.35 -0.75 4.34 4.08 2wgbB1 ARG 168 HB2 0.01 0.11 0.15 -0.04 1.90 2.13 2wgbB1 ARG 168 HB3 0.04 -0.07 0.14 -0.04 1.80 1.87 2wgbB1 ARG 168 HG2 0.01 -0.05 -0.15 -0.04 1.67 1.44 2wgbB1 ARG 168 HG3 0.00 0.07 0.01 -0.04 1.67 1.71 2wgbB1 ARG 168 HD2 0.02 0.07 -0.00 -0.04 3.22 3.26 2wgbB1 ARG 168 HD3 0.02 -0.04 0.00 -0.04 3.22 3.16 2wgbB1 HIS 169 H 0.12 0.11 -0.04 -0.55 8.41 8.05 2wgbB1 HIS 169 HA -0.02 0.00 0.41 -0.75 4.63 4.26 2wgbB1 HIS 169 HB2 -0.01 0.00 0.05 -0.04 3.26 3.26 2wgbB1 HIS 169 HB3 -0.01 0.00 0.10 -0.04 3.20 3.24 2wgbB1 HIS 169 HD2 -0.01 -0.02 0.02 -0.04 6.97 6.91 2wgbB1 HIS 169 HE1 -0.01 0.03 -0.06 -0.04 7.75 7.67 2wgbB1 GLN 170 H -0.74 0.11 -0.38 -0.55 8.47 6.91 2wgbB1 GLN 170 HA -0.29 0.07 0.42 -0.75 4.36 3.80 2wgbB1 GLN 170 HB2 -0.53 -0.05 0.06 -0.04 2.15 1.59 2wgbB1 GLN 170 HB3 -0.27 0.20 0.05 -0.04 2.02 1.97 2wgbB1 GLN 170 HG2 -0.12 0.03 -0.20 -0.04 2.40 2.07 2wgbB1 GLN 170 HG3 -0.13 -0.01 0.02 -0.04 2.39 2.22 2wgbB1 GLN 170 HE21 -0.05 0.02 -0.01 -0.04 6.97 6.89 2wgbB1 GLN 170 HE22 -0.06 0.01 -0.05 -0.04 7.69 7.55 2wgbB1 ILE 171 H -0.15 0.48 -0.18 -0.55 8.25 7.86 2wgbB1 ILE 171 HA -0.10 0.03 0.42 -0.75 4.18 3.77 2wgbB1 ILE 171 HB -0.08 0.11 0.12 -0.04 1.89 1.99 2wgbB1 ILE 171 HG12 -0.08 -0.06 -0.06 -0.04 1.49 1.26 2wgbB1 ILE 171 HG13 -0.09 0.09 -0.14 -0.04 1.21 1.03 2wgbB1 ILE 171 HG23 -0.12 0.01 -0.11 -0.04 0.93 0.67 2wgbB1 ILE 171 HD13 -0.05 0.03 -0.18 -0.04 0.88 0.64 2wgbB1 VAL 172 H -0.07 0.51 -0.10 -0.55 8.24 8.03 2wgbB1 VAL 172 HA -0.08 0.04 0.38 -0.75 4.13 3.71 2wgbB1 VAL 172 HB -0.01 0.03 0.14 -0.04 2.12 2.23 2wgbB1 VAL 172 HG13 -0.02 -0.00 -0.11 -0.04 0.97 0.80 2wgbB1 VAL 172 HG23 -0.03 0.05 -0.00 -0.04 0.95 0.93 2wgbB1 ASP 173 H -0.04 0.51 -0.18 -0.55 8.40 8.14 2wgbB1 ASP 173 HA -0.02 0.00 0.47 -0.75 4.63 4.33 2wgbB1 ASP 173 HB2 -0.04 0.13 0.19 -0.04 2.71 2.95 2wgbB1 ASP 173 HB3 -0.01 -0.03 -0.04 -0.04 2.70 2.58 2wgbB1 ALA 174 H -0.07 0.55 -0.14 -0.55 8.40 8.19 2wgbB1 ALA 174 HA -0.04 0.01 0.42 -0.75 4.34 3.97 2wgbB1 ALA 174 HB3 -0.07 0.02 0.08 -0.04 1.41 1.40 2wgbB1 ILE 175 H -0.09 0.56 -0.15 -0.55 8.25 8.02 2wgbB1 ILE 175 HA -0.12 0.02 0.43 -0.75 4.18 3.76 2wgbB1 ILE 175 HB -0.14 0.09 0.13 -0.04 1.89 1.93 2wgbB1 ILE 175 HG12 -0.21 0.01 -0.05 -0.04 1.49 1.21 2wgbB1 ILE 175 HG13 -0.15 0.09 0.04 -0.04 1.21 1.14 2wgbB1 ILE 175 HG23 -0.24 -0.02 -0.15 -0.04 0.93 0.48 2wgbB1 ILE 175 HD13 -0.26 -0.04 -0.08 -0.04 0.88 0.46 2wgbB1 MET 176 H -0.06 0.52 -0.14 -0.55 8.47 8.24 2wgbB1 MET 176 HA -0.04 0.02 0.34 -0.75 4.52 4.09 2wgbB1 MET 176 HB2 -0.03 0.11 0.21 -0.04 2.15 2.40 2wgbB1 MET 176 HB3 -0.02 -0.05 -0.01 -0.04 2.03 1.91 2wgbB1 MET 176 HG2 -0.04 0.11 0.05 -0.04 2.63 2.72 2wgbB1 MET 176 HG3 -0.02 -0.06 -0.01 -0.04 2.56 2.43 2wgbB1 MET 176 HE3 -0.01 0.01 0.04 -0.04 2.10 2.10 2wgbB1 THR 177 H -0.03 0.56 -0.10 -0.55 8.28 8.16 2wgbB1 THR 177 HA -0.01 0.00 0.45 -0.75 4.39 4.08 2wgbB1 THR 177 HB -0.02 0.08 0.07 -0.04 4.32 4.40 2wgbB1 THR 177 HG23 -0.01 -0.00 -0.05 -0.04 1.22 1.12 2wgbB1 SER 178 H -0.04 0.49 -0.27 -0.55 8.46 8.09 2wgbB1 SER 178 HA -0.02 0.14 0.38 -0.75 4.49 4.25 2wgbB1 SER 178 HB2 -0.07 0.09 0.14 -0.04 3.95 4.07 2wgbB1 SER 178 HB3 -0.04 -0.11 -0.04 -0.04 3.93 3.70 2wgbB1 LEU 179 H -0.04 0.59 -0.12 -0.55 8.37 8.25 2wgbB1 LEU 179 HA -0.03 -0.02 0.42 -0.75 4.35 3.97 2wgbB1 LEU 179 HB2 -0.02 0.15 0.17 -0.04 1.64 1.90 2wgbB1 LEU 179 HB3 -0.01 -0.02 -0.02 -0.04 1.64 1.55 2wgbB1 LEU 179 HG -0.09 0.04 0.04 -0.04 1.64 1.59 2wgbB1 LEU 179 HD13 0.00 -0.02 -0.06 -0.04 0.93 0.81 2wgbB1 LEU 179 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.79 2wgbB1 THR 180 H -0.01 0.33 -0.27 -0.55 8.28 7.78 2wgbB1 THR 180 HA 0.02 0.05 0.42 -0.75 4.39 4.12 2wgbB1 THR 180 HB 0.00 0.05 0.17 -0.04 4.32 4.50 2wgbB1 THR 180 HG23 0.01 -0.03 -0.11 -0.04 1.22 1.05 2wgbB1 SER 181 H 0.01 0.47 -0.04 -0.55 8.46 8.36 2wgbB1 SER 181 HA 0.03 0.16 0.97 -0.75 4.49 4.89 2wgbB1 SER 181 HB2 0.01 -0.07 0.13 -0.04 3.95 3.98 2wgbB1 SER 181 HB3 0.01 -0.04 -0.13 -0.04 3.93 3.73 2wgbB1 GLY 182 H 0.02 0.45 0.07 -0.55 8.43 8.42 2wgbB1 GLY 182 HA2 0.03 0.05 0.41 -0.51 4.01 3.99 2wgbB1 GLY 182 HA3 0.04 0.02 0.55 -0.51 4.01 4.11 2wgbB1 ILE 183 H 0.03 0.03 0.20 -0.55 8.25 7.96 2wgbB1 ILE 183 HA 0.00 0.28 0.94 -0.75 4.18 4.65 2wgbB1 ILE 183 HB 0.00 -0.01 0.08 -0.04 1.89 1.92 2wgbB1 ILE 183 HG12 0.02 -0.02 0.04 -0.04 1.49 1.50 2wgbB1 ILE 183 HG13 0.02 0.02 -0.05 -0.04 1.21 1.16 2wgbB1 ILE 183 HG23 -0.01 0.00 -0.10 -0.04 0.93 0.78 2wgbB1 ILE 183 HD13 0.01 -0.00 -0.04 -0.04 0.88 0.80 2wgbB1 ILE 184 H 0.02 0.09 0.14 -0.55 8.25 7.95 2wgbB1 ILE 184 HA 0.01 0.23 0.94 -0.75 4.18 4.60 2wgbB1 ILE 184 HB 0.02 0.03 0.08 -0.04 1.89 1.97 2wgbB1 ILE 184 HG12 0.03 -0.12 0.03 -0.04 1.49 1.38 2wgbB1 ILE 184 HG13 0.02 0.06 -0.34 -0.04 1.21 0.91 2wgbB1 ILE 184 HG23 0.02 -0.01 -0.19 -0.04 0.93 0.70 2wgbB1 ILE 184 HD13 0.03 0.00 -0.07 -0.04 0.88 0.81 2wgbB1 THR 185 H 0.01 0.20 0.15 -0.55 8.28 8.09 2wgbB1 THR 185 HA 0.01 0.19 0.98 -0.75 4.39 4.82 2wgbB1 THR 185 HB 0.01 -0.02 -0.01 -0.04 4.32 4.26 2wgbB1 THR 185 HG23 0.01 0.02 -0.17 -0.04 1.22 1.03 2wgbB1 LEU 186 H 0.01 0.14 0.05 -0.55 8.37 8.03 2wgbB1 LEU 186 HA 0.01 0.05 0.19 -0.75 4.35 3.85 2wgbB1 LEU 186 HB2 0.01 0.36 0.56 -0.04 1.64 2.53 2wgbB1 LEU 186 HB3 0.01 -0.03 0.12 -0.04 1.64 1.71 2wgbB1 LEU 186 HG 0.01 -0.07 -0.38 -0.04 1.64 1.15 2wgbB1 LEU 186 HD13 0.01 0.00 -0.01 -0.04 0.93 0.89 2wgbB1 LEU 186 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.84