============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 12 1.000 6.234 60.801 -37.366 -99.200 -91.000 TYR 17 0.840 7.389 64.772 -33.391 -99.200 -91.000 TYR 37 0.840 8.444 43.142 -38.520 -99.200 -91.000 TRP 39 1.040 15.121 45.817 -42.095 -99.200 -91.000 TRP6 39 1.020 15.543 48.134 -42.350 -99.200 -91.000 PHE 40 1.000 12.501 50.918 -37.883 -99.200 -91.000 TYR 52 0.840 13.811 61.225 -27.751 -99.200 -91.000 PHE 54 1.000 17.676 52.208 -22.135 -99.200 -91.000 TYR 63 0.840 4.881 44.121 -31.837 -99.200 -91.000 PHE 64 1.000 11.392 45.491 -34.389 -99.200 -91.000 HIS 88 0.900 14.180 47.433 -22.864 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wy6A1 GLU 7 HA 0.02 -0.00 0.24 -0.75 4.29 3.79 1wy6A1 GLU 7 HB2 0.01 0.11 0.07 -0.04 2.09 2.24 1wy6A1 GLU 7 HB3 0.02 -0.05 0.06 -0.04 1.99 1.97 1wy6A1 GLU 7 HG2 0.02 0.11 0.00 -0.04 2.34 2.43 1wy6A1 GLU 7 HG3 0.04 -0.38 -0.13 -0.04 2.34 1.84 1wy6A1 ILE 8 H 0.04 0.19 0.11 -0.55 8.25 8.04 1wy6A1 ILE 8 HA 0.02 0.11 0.39 -0.75 4.18 3.95 1wy6A1 ILE 8 HB 0.10 -0.03 0.12 -0.04 1.89 2.04 1wy6A1 ILE 8 HG12 0.04 -0.02 0.10 -0.04 1.49 1.57 1wy6A1 ILE 8 HG13 0.07 0.06 0.03 -0.04 1.21 1.32 1wy6A1 ILE 8 HG23 0.11 0.01 -0.13 -0.04 0.93 0.88 1wy6A1 ILE 8 HD13 0.01 0.02 -0.01 -0.04 0.88 0.86 1wy6A1 ILE 9 H 0.10 0.13 -0.10 -0.55 8.25 7.83 1wy6A1 ILE 9 HA 0.28 0.08 0.41 -0.75 4.18 4.20 1wy6A1 ILE 9 HB 0.12 0.02 0.09 -0.04 1.89 2.08 1wy6A1 ILE 9 HG12 0.25 -0.01 0.00 -0.04 1.49 1.70 1wy6A1 ILE 9 HG13 0.52 -0.01 0.06 -0.04 1.21 1.74 1wy6A1 ILE 9 HG23 0.06 0.00 -0.18 -0.04 0.93 0.77 1wy6A1 ILE 9 HD13 -0.11 0.02 -0.01 -0.04 0.88 0.73 1wy6A1 ARG 10 H 0.06 0.18 -0.36 -0.55 8.46 7.78 1wy6A1 ARG 10 HA 0.05 0.06 0.46 -0.75 4.34 4.15 1wy6A1 ARG 10 HB2 0.02 0.26 0.13 -0.04 1.90 2.27 1wy6A1 ARG 10 HB3 0.01 0.00 -0.00 -0.04 1.80 1.77 1wy6A1 ARG 10 HG2 0.02 -0.01 0.01 -0.04 1.67 1.65 1wy6A1 ARG 10 HG3 0.03 -0.11 0.00 -0.04 1.67 1.55 1wy6A1 ARG 10 HD2 0.01 -0.02 0.01 -0.04 3.22 3.18 1wy6A1 ARG 10 HD3 0.01 0.13 0.04 -0.04 3.22 3.36 1wy6A1 LYS 11 H 0.02 0.55 -0.05 -0.55 8.42 8.39 1wy6A1 LYS 11 HA -0.01 0.03 0.40 -0.75 4.32 3.99 1wy6A1 LYS 11 HB2 -0.02 0.11 0.17 -0.04 1.87 2.09 1wy6A1 LYS 11 HB3 -0.05 -0.03 -0.01 -0.04 1.79 1.65 1wy6A1 LYS 11 HG2 -0.01 0.07 0.03 -0.04 1.46 1.51 1wy6A1 LYS 11 HG3 -0.02 0.01 -0.02 -0.04 1.46 1.39 1wy6A1 LYS 11 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.64 1wy6A1 LYS 11 HD3 -0.01 -0.06 0.06 -0.04 1.68 1.63 1wy6A1 LYS 11 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.95 1wy6A1 LYS 11 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1wy6A1 LEU 12 H 0.00 0.45 -0.30 -0.55 8.37 7.98 1wy6A1 LEU 12 HA -0.34 0.03 0.44 -0.75 4.35 3.73 1wy6A1 LEU 12 HB2 0.12 0.09 0.16 -0.04 1.64 1.97 1wy6A1 LEU 12 HB3 -0.33 -0.06 0.01 -0.04 1.64 1.21 1wy6A1 LEU 12 HG -0.09 0.20 0.03 -0.04 1.64 1.74 1wy6A1 LEU 12 HD13 0.06 -0.03 -0.01 -0.04 0.93 0.91 1wy6A1 LEU 12 HD23 -0.73 -0.01 -0.01 -0.04 0.89 0.10 1wy6A1 MET 13 H 0.10 0.56 -0.12 -0.55 8.47 8.46 1wy6A1 MET 13 HA 0.19 -0.01 0.45 -0.75 4.52 4.39 1wy6A1 MET 13 HB2 0.07 0.15 0.19 -0.04 2.15 2.51 1wy6A1 MET 13 HB3 0.06 -0.04 0.04 -0.04 2.03 2.05 1wy6A1 MET 13 HG2 0.19 0.23 0.10 -0.04 2.63 3.12 1wy6A1 MET 13 HG3 0.11 -0.03 0.01 -0.04 2.56 2.61 1wy6A1 MET 13 HE3 0.51 0.01 -0.10 -0.04 2.10 2.48 1wy6A1 ASP 14 H 0.01 0.44 -0.38 -0.55 8.40 7.92 1wy6A1 ASP 14 HA -0.12 0.02 0.44 -0.75 4.63 4.21 1wy6A1 ASP 14 HB2 -0.04 0.04 0.08 -0.04 2.71 2.75 1wy6A1 ASP 14 HB3 -0.01 0.21 0.17 -0.04 2.70 3.03 1wy6A1 ALA 15 H 0.01 0.48 -0.12 -0.55 8.40 8.22 1wy6A1 ALA 15 HA 0.25 -0.03 0.47 -0.75 4.34 4.29 1wy6A1 ALA 15 HB3 -0.05 0.05 0.15 -0.04 1.41 1.51 1wy6A1 LYS 16 H 0.20 0.66 -0.15 -0.55 8.42 8.58 1wy6A1 LYS 16 HA 0.23 -0.05 0.31 -0.75 4.32 4.05 1wy6A1 LYS 16 HB2 0.39 0.04 0.09 -0.04 1.87 2.36 1wy6A1 LYS 16 HB3 0.14 0.14 0.16 -0.04 1.79 2.20 1wy6A1 LYS 16 HG2 0.02 -0.01 -0.24 -0.04 1.46 1.19 1wy6A1 LYS 16 HG3 -0.09 -0.07 -0.02 -0.04 1.46 1.24 1wy6A1 LYS 16 HD2 0.03 -0.03 -0.07 -0.04 1.69 1.58 1wy6A1 LYS 16 HD3 0.07 0.03 -0.04 -0.04 1.68 1.70 1wy6A1 LYS 16 HE2 -0.01 0.00 -0.08 -0.04 2.99 2.86 1wy6A1 LYS 16 HE3 -0.08 -0.00 -0.12 -0.04 2.99 2.74 1wy6A1 LYS 17 H 0.01 0.56 -0.17 -0.55 8.42 8.26 1wy6A1 LYS 17 HA 0.00 -0.00 0.35 -0.75 4.32 3.92 1wy6A1 LYS 17 HB2 -0.08 0.09 0.13 -0.04 1.87 1.97 1wy6A1 LYS 17 HB3 -0.26 0.08 0.08 -0.04 1.79 1.65 1wy6A1 LYS 17 HG2 -0.13 -0.02 -0.12 -0.04 1.46 1.16 1wy6A1 LYS 17 HG3 -0.04 -0.03 0.03 -0.04 1.46 1.38 1wy6A1 LYS 17 HD2 -0.08 -0.01 -0.02 -0.04 1.69 1.54 1wy6A1 LYS 17 HD3 -0.07 -0.00 -0.00 -0.04 1.68 1.57 1wy6A1 LYS 17 HE2 -0.21 0.06 0.02 -0.04 2.99 2.81 1wy6A1 LYS 17 HE3 -0.26 -0.02 -0.03 -0.04 2.99 2.65 1wy6A1 PHE 18 H -0.05 0.44 -0.22 -0.55 8.34 7.96 1wy6A1 PHE 18 HA -0.01 0.01 0.38 -0.75 4.62 4.25 1wy6A1 PHE 18 HB2 -0.00 0.18 0.21 -0.04 3.15 3.49 1wy6A1 PHE 18 HB3 0.04 0.06 0.05 -0.04 3.06 3.16 1wy6A1 PHE 18 HD2 -0.28 -0.01 -0.04 -0.04 7.28 6.91 1wy6A1 PHE 18 HE2 -0.27 0.00 -0.06 -0.04 7.38 7.02 1wy6A1 PHE 18 HZ -0.13 0.01 -0.03 -0.04 7.32 7.12 1wy6A1 LEU 19 H 0.19 0.58 -0.11 -0.55 8.37 8.48 1wy6A1 LEU 19 HA 0.02 -0.08 0.17 -0.75 4.35 3.71 1wy6A1 LEU 19 HB2 0.08 0.16 0.11 -0.04 1.64 1.94 1wy6A1 LEU 19 HB3 0.04 -0.08 -0.08 -0.04 1.64 1.47 1wy6A1 LEU 19 HG 0.15 0.23 0.03 -0.04 1.64 2.00 1wy6A1 LEU 19 HD13 0.16 -0.02 -0.16 -0.04 0.93 0.87 1wy6A1 LEU 19 HD23 0.04 -0.03 -0.09 -0.04 0.89 0.77 1wy6A1 LEU 20 H 0.07 0.72 -0.03 -0.55 8.37 8.58 1wy6A1 LEU 20 HA 0.12 -0.10 0.41 -0.75 4.35 4.03 1wy6A1 LEU 20 HB2 0.06 0.12 0.08 -0.04 1.64 1.86 1wy6A1 LEU 20 HB3 0.07 -0.02 0.03 -0.04 1.64 1.67 1wy6A1 LEU 20 HG 0.02 0.10 -0.01 -0.04 1.64 1.71 1wy6A1 LEU 20 HD13 0.01 -0.01 -0.09 -0.04 0.93 0.80 1wy6A1 LEU 20 HD23 0.00 -0.02 -0.10 -0.04 0.89 0.74 1wy6A1 ASP 21 H 0.12 0.43 -0.50 -0.55 8.40 7.91 1wy6A1 ASP 21 HA 0.15 0.10 0.66 -0.75 4.63 4.78 1wy6A1 ASP 21 HB2 0.37 0.07 0.16 -0.04 2.71 3.27 1wy6A1 ASP 21 HB3 0.34 -0.08 0.15 -0.04 2.70 3.07 1wy6A1 GLY 22 H -0.30 0.52 -0.31 -0.55 8.43 7.79 1wy6A1 GLY 22 HA2 -1.52 -0.03 0.30 -0.51 4.01 2.26 1wy6A1 GLY 22 HA3 -0.71 0.14 0.61 -0.51 4.01 3.54 1wy6A1 TYR 23 H 0.15 0.59 -0.25 -0.55 8.29 8.23 1wy6A1 TYR 23 HA -0.10 0.11 0.57 -0.75 4.56 4.38 1wy6A1 TYR 23 HB2 0.19 0.00 0.15 -0.04 3.06 3.35 1wy6A1 TYR 23 HB3 -0.19 -0.15 0.13 -0.04 2.98 2.73 1wy6A1 TYR 23 HD2 0.02 0.01 -0.01 -0.04 7.15 7.12 1wy6A1 TYR 23 HE2 0.05 0.02 -0.00 -0.04 6.85 6.87 1wy6A1 ILE 24 H -0.12 0.55 -0.25 -0.55 8.25 7.87 1wy6A1 ILE 24 HA -0.03 0.04 0.22 -0.75 4.18 3.67 1wy6A1 ILE 24 HB -0.04 -0.01 0.05 -0.04 1.89 1.85 1wy6A1 ILE 24 HG12 -0.18 0.25 0.01 -0.04 1.49 1.54 1wy6A1 ILE 24 HG13 -0.04 0.02 0.00 -0.04 1.21 1.15 1wy6A1 ILE 24 HG23 0.00 -0.00 -0.17 -0.04 0.93 0.72 1wy6A1 ILE 24 HD13 -0.15 -0.02 -0.09 -0.04 0.88 0.58 1wy6A1 ASP 25 H -0.05 0.17 -0.07 -0.55 8.40 7.90 1wy6A1 ASP 25 HA -0.04 0.10 0.34 -0.75 4.63 4.27 1wy6A1 ASP 25 HB2 -0.07 -0.02 0.04 -0.04 2.71 2.62 1wy6A1 ASP 25 HB3 -0.06 0.06 -0.02 -0.04 2.70 2.64 1wy6A1 GLU 26 H -0.16 0.09 -0.31 -0.55 8.60 7.67 1wy6A1 GLU 26 HA -0.30 0.07 0.39 -0.75 4.29 3.71 1wy6A1 GLU 26 HB2 -0.73 0.09 0.10 -0.04 2.09 1.51 1wy6A1 GLU 26 HB3 -1.75 0.04 -0.02 -0.04 1.99 0.22 1wy6A1 GLU 26 HG2 -0.64 0.05 0.01 -0.04 2.34 1.72 1wy6A1 GLU 26 HG3 -0.36 0.02 0.01 -0.04 2.34 1.97 1wy6A1 GLY 27 H -0.11 0.52 -0.08 -0.55 8.43 8.21 1wy6A1 GLY 27 HA2 0.16 0.01 0.47 -0.51 4.01 4.13 1wy6A1 GLY 27 HA3 0.12 0.09 0.33 -0.51 4.01 4.05 1wy6A1 VAL 28 H -0.03 0.59 -0.23 -0.55 8.24 8.02 1wy6A1 VAL 28 HA -0.01 -0.01 0.42 -0.75 4.13 3.77 1wy6A1 VAL 28 HB -0.03 0.08 0.10 -0.04 2.12 2.23 1wy6A1 VAL 28 HG13 -0.02 -0.01 -0.16 -0.04 0.97 0.74 1wy6A1 VAL 28 HG23 0.02 0.02 -0.01 -0.04 0.95 0.94 1wy6A1 LYS 29 H -0.08 0.57 -0.15 -0.55 8.42 8.21 1wy6A1 LYS 29 HA -0.08 0.02 0.38 -0.75 4.32 3.89 1wy6A1 LYS 29 HB2 -0.08 0.05 0.14 -0.04 1.87 1.93 1wy6A1 LYS 29 HB3 -0.10 0.14 0.20 -0.04 1.79 1.99 1wy6A1 LYS 29 HG2 -0.07 -0.02 -0.20 -0.04 1.46 1.13 1wy6A1 LYS 29 HG3 -0.06 -0.02 0.01 -0.04 1.46 1.35 1wy6A1 LYS 29 HD2 -0.07 -0.02 -0.02 -0.04 1.69 1.55 1wy6A1 LYS 29 HD3 -0.08 0.00 -0.01 -0.04 1.68 1.54 1wy6A1 LYS 29 HE2 -0.05 -0.01 -0.03 -0.04 2.99 2.87 1wy6A1 LYS 29 HE3 -0.05 -0.00 -0.05 -0.04 2.99 2.85 1wy6A1 ILE 30 H -0.06 0.46 -0.15 -0.55 8.25 7.94 1wy6A1 ILE 30 HA -0.06 0.02 0.39 -0.75 4.18 3.77 1wy6A1 ILE 30 HB -0.02 0.12 0.16 -0.04 1.89 2.11 1wy6A1 ILE 30 HG12 -0.01 0.26 0.12 -0.04 1.49 1.83 1wy6A1 ILE 30 HG13 0.18 -0.04 -0.05 -0.04 1.21 1.26 1wy6A1 ILE 30 HG23 -0.05 0.00 -0.07 -0.04 0.93 0.78 1wy6A1 ILE 30 HD13 0.03 -0.02 -0.01 -0.04 0.88 0.84 1wy6A1 VAL 31 H -0.10 0.52 -0.14 -0.55 8.24 7.97 1wy6A1 VAL 31 HA -0.28 -0.04 0.38 -0.75 4.13 3.44 1wy6A1 VAL 31 HB -0.10 0.13 0.15 -0.04 2.12 2.26 1wy6A1 VAL 31 HG13 -0.11 -0.02 -0.14 -0.04 0.97 0.65 1wy6A1 VAL 31 HG23 -0.11 0.05 0.01 -0.04 0.95 0.86 1wy6A1 LEU 32 H -0.18 0.67 -0.17 -0.55 8.37 8.14 1wy6A1 LEU 32 HA -0.43 0.00 0.44 -0.75 4.35 3.60 1wy6A1 LEU 32 HB2 -0.14 0.12 0.10 -0.04 1.64 1.68 1wy6A1 LEU 32 HB3 -0.17 -0.04 0.05 -0.04 1.64 1.43 1wy6A1 LEU 32 HG -0.18 0.22 0.03 -0.04 1.64 1.67 1wy6A1 LEU 32 HD13 -0.06 -0.02 -0.05 -0.04 0.93 0.77 1wy6A1 LEU 32 HD23 -0.54 -0.01 -0.03 -0.04 0.89 0.27 1wy6A1 GLU 33 H -0.16 0.39 -0.40 -0.55 8.60 7.89 1wy6A1 GLU 33 HA -0.10 0.05 0.49 -0.75 4.29 3.97 1wy6A1 GLU 33 HB2 -0.10 0.16 0.22 -0.04 2.09 2.32 1wy6A1 GLU 33 HB3 -0.07 -0.07 0.03 -0.04 1.99 1.83 1wy6A1 GLU 33 HG2 -0.07 -0.05 0.02 -0.04 2.34 2.20 1wy6A1 GLU 33 HG3 -0.09 0.43 0.12 -0.04 2.34 2.77 1wy6A1 ILE 34 H -0.20 0.47 -0.00 -0.55 8.25 7.96 1wy6A1 ILE 34 HA -0.13 -0.02 0.36 -0.75 4.18 3.64 1wy6A1 ILE 34 HB -0.37 0.17 0.13 -0.04 1.89 1.79 1wy6A1 ILE 34 HG12 -0.18 0.22 0.07 -0.04 1.49 1.56 1wy6A1 ILE 34 HG13 -0.21 -0.05 -0.02 -0.04 1.21 0.88 1wy6A1 ILE 34 HG23 -0.20 -0.03 -0.13 -0.04 0.93 0.53 1wy6A1 ILE 34 HD13 -0.07 -0.03 0.01 -0.04 0.88 0.75 1wy6A1 THR 35 H -0.41 0.50 -0.25 -0.55 8.28 7.57 1wy6A1 THR 35 HA -0.66 -0.04 0.29 -0.75 4.39 3.22 1wy6A1 THR 35 HB -0.42 0.11 0.10 -0.04 4.32 4.07 1wy6A1 THR 35 HG23 -0.04 -0.01 -0.08 -0.04 1.22 1.04 1wy6A1 LYS 36 H -0.15 0.36 -0.55 -0.55 8.42 7.53 1wy6A1 LYS 36 HA -0.02 0.07 0.65 -0.75 4.32 4.27 1wy6A1 LYS 36 HB2 -0.06 0.12 0.16 -0.04 1.87 2.05 1wy6A1 LYS 36 HB3 -0.03 -0.09 0.07 -0.04 1.79 1.70 1wy6A1 LYS 36 HG2 -0.10 0.47 0.16 -0.04 1.46 1.96 1wy6A1 LYS 36 HG3 -0.05 -0.10 0.05 -0.04 1.46 1.31 1wy6A1 LYS 36 HD2 -0.01 -0.05 0.03 -0.04 1.69 1.62 1wy6A1 LYS 36 HD3 -0.01 0.01 -0.08 -0.04 1.68 1.55 1wy6A1 LYS 36 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.92 1wy6A1 LYS 36 HE3 -0.03 0.03 -0.01 -0.04 2.99 2.94 1wy6A1 SER 37 H -0.07 0.27 -0.01 -0.55 8.46 8.11 1wy6A1 SER 37 HA -0.00 0.14 0.77 -0.75 4.49 4.64 1wy6A1 SER 37 HB2 -0.01 -0.07 0.06 -0.04 3.95 3.89 1wy6A1 SER 37 HB3 -0.02 -0.02 0.05 -0.04 3.93 3.89 1wy6A1 SER 38 H 0.00 0.55 0.00 -0.55 8.46 8.47 1wy6A1 SER 38 HA 0.07 0.19 0.92 -0.75 4.49 4.91 1wy6A1 SER 38 HB2 0.15 -0.15 0.11 -0.04 3.95 4.03 1wy6A1 SER 38 HB3 0.08 -0.04 -0.06 -0.04 3.93 3.86 1wy6A1 THR 39 H 0.12 0.09 0.08 -0.55 8.28 8.03 1wy6A1 THR 39 HA 0.13 0.34 0.94 -0.75 4.39 5.05 1wy6A1 THR 39 HB 0.02 -0.06 0.07 -0.04 4.32 4.31 1wy6A1 THR 39 HG23 0.04 0.04 -0.10 -0.04 1.22 1.16 1wy6A1 LYS 40 H -0.05 0.24 0.15 -0.55 8.42 8.21 1wy6A1 LYS 40 HA -1.05 0.10 0.42 -0.75 4.32 3.04 1wy6A1 LYS 40 HB2 -0.12 0.15 0.18 -0.04 1.87 2.04 1wy6A1 LYS 40 HB3 -0.10 -0.06 0.19 -0.04 1.79 1.78 1wy6A1 LYS 40 HG2 -0.07 0.03 -0.02 -0.04 1.46 1.37 1wy6A1 LYS 40 HG3 -0.16 -0.12 -0.26 -0.04 1.46 0.88 1wy6A1 LYS 40 HD2 -0.06 -0.20 0.03 -0.04 1.69 1.42 1wy6A1 LYS 40 HD3 -0.28 0.12 0.15 -0.04 1.68 1.62 1wy6A1 LYS 40 HE2 -0.04 0.02 0.03 -0.04 2.99 2.96 1wy6A1 LYS 40 HE3 -0.03 -0.04 -0.05 -0.04 2.99 2.83 1wy6A1 SER 41 H -0.08 0.16 -0.10 -0.55 8.46 7.90 1wy6A1 SER 41 HA -0.02 0.03 0.40 -0.75 4.49 4.15 1wy6A1 SER 41 HB2 0.01 0.05 0.20 -0.04 3.95 4.17 1wy6A1 SER 41 HB3 -0.01 0.01 0.12 -0.04 3.93 4.02 1wy6A1 GLU 42 H -0.10 0.57 -0.19 -0.55 8.60 8.33 1wy6A1 GLU 42 HA 0.15 0.11 0.67 -0.75 4.29 4.46 1wy6A1 GLU 42 HB2 0.09 0.05 -0.07 -0.04 2.09 2.12 1wy6A1 GLU 42 HB3 0.10 0.32 -0.04 -0.04 1.99 2.33 1wy6A1 GLU 42 HG2 0.15 -0.05 -0.02 -0.04 2.34 2.38 1wy6A1 GLU 42 HG3 0.26 -0.00 -0.34 -0.04 2.34 2.22 1wy6A1 TYR 43 H -0.24 0.35 0.31 -0.55 8.29 8.16 1wy6A1 TYR 43 HA 0.27 0.20 0.98 -0.75 4.56 5.25 1wy6A1 TYR 43 HB2 -0.05 -0.04 0.08 -0.04 3.06 3.01 1wy6A1 TYR 43 HB3 0.05 0.03 -0.10 -0.04 2.98 2.92 1wy6A1 TYR 43 HD2 -0.03 -0.07 -0.33 -0.04 7.15 6.68 1wy6A1 TYR 43 HE2 -0.41 0.12 -0.28 -0.04 6.85 6.24 1wy6A1 ASN 44 H -0.10 0.37 0.29 -0.55 8.53 8.54 1wy6A1 ASN 44 HA 0.39 0.09 0.42 -0.75 4.76 4.91 1wy6A1 ASN 44 HB2 -0.10 0.18 0.15 -0.04 2.88 3.08 1wy6A1 ASN 44 HB3 0.11 0.00 0.04 -0.04 2.79 2.91 1wy6A1 ASN 44 HD21 0.12 0.21 0.02 -0.04 7.03 7.34 1wy6A1 ASN 44 HD22 0.13 0.04 -0.20 -0.04 7.74 7.66 1wy6A1 TRP 45 H 0.43 0.16 -0.30 -0.55 7.97 7.71 1wy6A1 TRP 45 HA 0.07 0.05 0.30 -0.75 4.62 4.29 1wy6A1 TRP 45 HB2 0.06 0.02 -0.01 -0.04 3.23 3.25 1wy6A1 TRP 45 HB3 0.07 0.05 0.00 -0.04 3.23 3.30 1wy6A1 TRP 45 HD1 0.11 -0.05 -0.31 -0.04 7.22 6.93 1wy6A1 TRP 45 HE1 0.15 0.20 0.14 -0.04 10.20 10.64 1wy6A1 TRP 45 HE3 0.06 -0.05 -0.26 -0.04 7.59 7.30 1wy6A1 TRP 45 HZ2 0.14 -0.03 -0.01 -0.04 7.44 7.50 1wy6A1 TRP 45 HZ3 0.09 0.01 -0.07 -0.04 7.13 7.11 1wy6A1 TRP 45 HH2 0.18 0.02 -0.04 -0.04 7.19 7.31 1wy6A1 PHE 46 H -0.92 0.43 -0.50 -0.55 8.34 6.79 1wy6A1 PHE 46 HA -1.35 0.03 0.32 -0.75 4.62 2.87 1wy6A1 PHE 46 HB2 -1.09 0.01 0.10 -0.04 3.15 2.12 1wy6A1 PHE 46 HB3 -0.28 0.14 0.09 -0.04 3.06 2.97 1wy6A1 PHE 46 HD2 -0.42 0.00 -0.12 -0.04 7.28 6.70 1wy6A1 PHE 46 HE2 -0.09 0.04 -0.12 -0.04 7.38 7.18 1wy6A1 PHE 46 HZ -0.06 -0.02 -0.12 -0.04 7.32 7.08 1wy6A1 ILE 47 H -0.46 0.37 -0.16 -0.55 8.25 7.44 1wy6A1 ILE 47 HA -0.68 0.04 0.35 -0.75 4.18 3.14 1wy6A1 ILE 47 HB -2.16 0.07 0.03 -0.04 1.89 -0.22 1wy6A1 ILE 47 HG12 -0.39 0.04 -0.08 -0.04 1.49 1.01 1wy6A1 ILE 47 HG13 -0.33 -0.05 -0.11 -0.04 1.21 0.68 1wy6A1 ILE 47 HG23 -0.20 0.07 -0.12 -0.04 0.93 0.64 1wy6A1 ILE 47 HD13 -0.44 0.00 -0.09 -0.04 0.88 0.31 1wy6A1 CYS 48 H -0.17 0.26 -0.27 -0.55 8.50 7.77 1wy6A1 CYS 48 HA -0.10 -0.00 0.34 -0.75 4.58 4.07 1wy6A1 CYS 48 HB2 0.05 0.18 0.07 -0.04 2.97 3.22 1wy6A1 CYS 48 HB3 0.01 -0.11 0.02 -0.04 2.97 2.85 1wy6A1 ASN 49 H -0.14 0.43 -0.19 -0.55 8.53 8.09 1wy6A1 ASN 49 HA -0.01 0.03 0.39 -0.75 4.76 4.41 1wy6A1 ASN 49 HB2 0.27 0.02 0.06 -0.04 2.88 3.19 1wy6A1 ASN 49 HB3 -0.27 0.13 0.14 -0.04 2.79 2.75 1wy6A1 ASN 49 HD21 0.18 0.01 -0.03 -0.04 7.03 7.15 1wy6A1 ASN 49 HD22 0.28 -0.01 -0.02 -0.04 7.74 7.95 1wy6A1 LEU 50 H -0.56 0.59 -0.08 -0.55 8.37 7.77 1wy6A1 LEU 50 HA -0.28 0.03 0.36 -0.75 4.35 3.71 1wy6A1 LEU 50 HB2 -0.83 0.02 0.06 -0.04 1.64 0.85 1wy6A1 LEU 50 HB3 -0.47 0.06 0.12 -0.04 1.64 1.31 1wy6A1 LEU 50 HG -0.18 -0.04 -0.30 -0.04 1.64 1.09 1wy6A1 LEU 50 HD13 -0.12 -0.01 -0.02 -0.04 0.93 0.73 1wy6A1 LEU 50 HD23 -0.14 -0.01 -0.11 -0.04 0.89 0.59 1wy6A1 LEU 51 H -0.23 0.58 -0.14 -0.55 8.37 8.03 1wy6A1 LEU 51 HA -0.14 -0.02 0.28 -0.75 4.35 3.72 1wy6A1 LEU 51 HB2 -0.11 0.10 0.04 -0.04 1.64 1.62 1wy6A1 LEU 51 HB3 -0.10 -0.09 -0.03 -0.04 1.64 1.38 1wy6A1 LEU 51 HG -0.21 0.32 0.09 -0.04 1.64 1.80 1wy6A1 LEU 51 HD13 -0.10 -0.05 -0.12 -0.04 0.93 0.62 1wy6A1 LEU 51 HD23 -0.15 -0.03 -0.06 -0.04 0.89 0.61 1wy6A1 GLU 52 H -0.10 0.35 -0.58 -0.55 8.60 7.72 1wy6A1 GLU 52 HA -0.04 -0.03 0.42 -0.75 4.29 3.89 1wy6A1 GLU 52 HB2 -0.03 -0.02 0.12 -0.04 2.09 2.11 1wy6A1 GLU 52 HB3 -0.04 0.20 0.12 -0.04 1.99 2.22 1wy6A1 GLU 52 HG2 -0.01 -0.03 -0.01 -0.04 2.34 2.25 1wy6A1 GLU 52 HG3 -0.02 0.03 -0.10 -0.04 2.34 2.20 1wy6A1 SER 53 H -0.07 0.37 -0.12 -0.55 8.46 8.09 1wy6A1 SER 53 HA -0.04 0.23 0.97 -0.75 4.49 4.90 1wy6A1 SER 53 HB2 -0.02 -0.04 0.07 -0.04 3.95 3.92 1wy6A1 SER 53 HB3 -0.02 -0.00 -0.14 -0.04 3.93 3.73 1wy6A1 ILE 54 H -0.08 0.42 0.09 -0.55 8.25 8.14 1wy6A1 ILE 54 HA -0.00 0.01 0.41 -0.75 4.18 3.84 1wy6A1 ILE 54 HB -0.07 0.03 -0.03 -0.04 1.89 1.78 1wy6A1 ILE 54 HG12 0.04 0.09 -0.18 -0.04 1.49 1.40 1wy6A1 ILE 54 HG13 0.09 0.02 -0.04 -0.04 1.21 1.25 1wy6A1 ILE 54 HG23 -0.12 -0.01 -0.13 -0.04 0.93 0.63 1wy6A1 ILE 54 HD13 0.02 -0.02 -0.24 -0.04 0.88 0.60 1wy6A1 ASP 55 H 0.02 0.16 0.24 -0.55 8.40 8.27 1wy6A1 ASP 55 HA -0.10 0.12 0.47 -0.75 4.63 4.37 1wy6A1 ASP 55 HB2 -0.07 0.17 0.22 -0.04 2.71 3.00 1wy6A1 ASP 55 HB3 -0.33 -0.06 0.16 -0.04 2.70 2.43 1wy6A1 CYS 56 H -0.13 0.24 0.20 -0.55 8.50 8.26 1wy6A1 CYS 56 HA -0.24 0.03 0.42 -0.75 4.58 4.04 1wy6A1 CYS 56 HB2 -0.10 0.03 0.11 -0.04 2.97 2.97 1wy6A1 CYS 56 HB3 -0.09 0.05 0.11 -0.04 2.97 2.99 1wy6A1 ARG 57 H -0.29 0.06 -0.44 -0.55 8.46 7.22 1wy6A1 ARG 57 HA -0.14 0.12 0.41 -0.75 4.34 3.98 1wy6A1 ARG 57 HB2 -0.90 -0.00 -0.01 -0.04 1.90 0.94 1wy6A1 ARG 57 HB3 -0.39 0.04 0.03 -0.04 1.80 1.44 1wy6A1 ARG 57 HG2 -0.15 0.05 0.02 -0.04 1.67 1.55 1wy6A1 ARG 57 HG3 -0.22 -0.06 0.02 -0.04 1.67 1.37 1wy6A1 ARG 57 HD2 -0.13 0.03 0.01 -0.04 3.22 3.09 1wy6A1 ARG 57 HD3 -0.30 0.01 0.01 -0.04 3.22 2.90 1wy6A1 TYR 58 H -0.24 0.47 -0.28 -0.55 8.29 7.69 1wy6A1 TYR 58 HA -0.02 0.21 1.00 -0.75 4.56 5.00 1wy6A1 TYR 58 HB2 -0.05 0.07 -0.05 -0.04 3.06 2.99 1wy6A1 TYR 58 HB3 -0.02 -0.08 0.02 -0.04 2.98 2.86 1wy6A1 TYR 58 HD2 -0.01 0.05 -0.07 -0.04 7.15 7.08 1wy6A1 TYR 58 HE2 -0.01 0.13 -0.06 -0.04 6.85 6.88 1wy6A1 MET 59 H -0.14 0.44 -0.01 -0.55 8.47 8.22 1wy6A1 MET 59 HA -0.13 0.02 0.26 -0.75 4.52 3.91 1wy6A1 MET 59 HB2 -0.28 0.19 -0.04 -0.04 2.15 1.97 1wy6A1 MET 59 HB3 -0.71 0.01 0.07 -0.04 2.03 1.36 1wy6A1 MET 59 HG2 -0.48 -0.08 -0.31 -0.04 2.63 1.72 1wy6A1 MET 59 HG3 -0.24 -0.04 -0.06 -0.04 2.56 2.19 1wy6A1 MET 59 HE3 -0.14 0.01 -0.11 -0.04 2.10 1.82 1wy6A1 PHE 60 H -0.35 0.26 -0.25 -0.55 8.34 7.44 1wy6A1 PHE 60 HA -0.06 -0.01 0.42 -0.75 4.62 4.22 1wy6A1 PHE 60 HB2 0.07 0.12 -0.01 -0.04 3.15 3.28 1wy6A1 PHE 60 HB3 0.17 -0.03 -0.01 -0.04 3.06 3.15 1wy6A1 PHE 60 HD2 0.06 0.03 -0.06 -0.04 7.28 7.26 1wy6A1 PHE 60 HE2 0.05 0.08 -0.15 -0.04 7.38 7.31 1wy6A1 PHE 60 HZ 0.03 0.07 -0.20 -0.04 7.32 7.18 1wy6A1 GLN 61 H 0.13 0.28 -0.22 -0.55 8.47 8.12 1wy6A1 GLN 61 HA 0.12 0.05 0.42 -0.75 4.36 4.20 1wy6A1 GLN 61 HB2 0.10 0.13 0.13 -0.04 2.15 2.47 1wy6A1 GLN 61 HB3 0.07 -0.04 0.02 -0.04 2.02 2.03 1wy6A1 GLN 61 HG2 0.10 -0.01 0.05 -0.04 2.40 2.50 1wy6A1 GLN 61 HG3 0.14 -0.03 0.06 -0.04 2.39 2.53 1wy6A1 GLN 61 HE21 0.23 -0.02 0.09 -0.04 6.97 7.22 1wy6A1 GLN 61 HE22 0.15 0.12 0.18 -0.04 7.69 8.09 1wy6A1 VAL 62 H 0.04 0.53 -0.20 -0.55 8.24 8.07 1wy6A1 VAL 62 HA 0.04 0.04 0.41 -0.75 4.13 3.87 1wy6A1 VAL 62 HB -0.03 0.17 0.08 -0.04 2.12 2.30 1wy6A1 VAL 62 HG13 -0.00 -0.02 -0.20 -0.04 0.97 0.71 1wy6A1 VAL 62 HG23 0.02 0.03 -0.10 -0.04 0.95 0.86 1wy6A1 LEU 63 H -0.05 0.60 -0.02 -0.55 8.37 8.35 1wy6A1 LEU 63 HA -0.05 -0.03 0.37 -0.75 4.35 3.89 1wy6A1 LEU 63 HB2 -0.49 0.07 0.12 -0.04 1.64 1.30 1wy6A1 LEU 63 HB3 -0.80 -0.06 -0.02 -0.04 1.64 0.72 1wy6A1 LEU 63 HG -0.17 0.17 0.01 -0.04 1.64 1.62 1wy6A1 LEU 63 HD13 -0.13 -0.02 -0.09 -0.04 0.93 0.65 1wy6A1 LEU 63 HD23 -0.11 -0.01 -0.03 -0.04 0.89 0.70 1wy6A1 ASP 64 H 0.10 0.58 -0.26 -0.55 8.40 8.28 1wy6A1 ASP 64 HA 0.25 -0.03 0.39 -0.75 4.63 4.49 1wy6A1 ASP 64 HB2 0.14 0.15 0.14 -0.04 2.71 3.09 1wy6A1 ASP 64 HB3 0.12 -0.02 0.00 -0.04 2.70 2.77 1wy6A1 LYS 65 H 0.09 0.32 -0.39 -0.55 8.42 7.89 1wy6A1 LYS 65 HA 0.10 0.15 0.75 -0.75 4.32 4.58 1wy6A1 LYS 65 HB2 0.07 0.08 0.18 -0.04 1.87 2.16 1wy6A1 LYS 65 HB3 0.07 -0.04 -0.02 -0.04 1.79 1.75 1wy6A1 LYS 65 HG2 0.05 -0.01 -0.01 -0.04 1.46 1.45 1wy6A1 LYS 65 HG3 0.06 0.02 -0.05 -0.04 1.46 1.46 1wy6A1 LYS 65 HD2 0.03 0.02 -0.07 -0.04 1.69 1.63 1wy6A1 LYS 65 HD3 0.02 -0.03 -0.07 -0.04 1.68 1.56 1wy6A1 LYS 65 HE2 0.01 -0.09 -0.08 -0.04 2.99 2.79 1wy6A1 LYS 65 HE3 0.02 0.01 -0.04 -0.04 2.99 2.93 1wy6A1 ILE 66 H 0.14 0.54 0.12 -0.55 8.25 8.49 1wy6A1 ILE 66 HA 0.39 0.27 1.03 -0.75 4.18 5.12 1wy6A1 ILE 66 HB 0.34 -0.04 0.06 -0.04 1.89 2.21 1wy6A1 ILE 66 HG12 0.13 0.26 0.00 -0.04 1.49 1.83 1wy6A1 ILE 66 HG13 0.23 -0.05 -0.31 -0.04 1.21 1.04 1wy6A1 ILE 66 HG23 0.05 0.01 -0.18 -0.04 0.93 0.76 1wy6A1 ILE 66 HD13 0.19 -0.02 -0.11 -0.04 0.88 0.89 1wy6A1 GLY 67 H 0.16 0.58 0.08 -0.55 8.43 8.71 1wy6A1 GLY 67 HA2 0.22 -0.04 0.36 -0.51 4.01 4.03 1wy6A1 GLY 67 HA3 0.14 0.10 0.37 -0.51 4.01 4.11 1wy6A1 SER 68 H 0.15 0.19 -0.28 -0.55 8.46 7.97 1wy6A1 SER 68 HA 0.06 0.05 0.34 -0.75 4.49 4.19 1wy6A1 SER 68 HB2 -0.10 0.01 0.06 -0.04 3.95 3.87 1wy6A1 SER 68 HB3 0.01 -0.01 0.05 -0.04 3.93 3.93 1wy6A1 TYR 69 H 0.32 0.40 -0.49 -0.55 8.29 7.97 1wy6A1 TYR 69 HA -0.05 0.12 0.60 -0.75 4.56 4.47 1wy6A1 TYR 69 HB2 -0.32 0.11 0.04 -0.04 3.06 2.85 1wy6A1 TYR 69 HB3 -0.32 -0.06 0.09 -0.04 2.98 2.64 1wy6A1 TYR 69 HD2 -0.02 -0.00 0.03 -0.04 7.15 7.12 1wy6A1 TYR 69 HE2 -0.02 0.08 0.01 -0.04 6.85 6.88 1wy6A1 PHE 70 H 0.32 0.52 -0.19 -0.55 8.34 8.44 1wy6A1 PHE 70 HA 0.09 0.15 0.96 -0.75 4.62 5.07 1wy6A1 PHE 70 HB2 0.08 0.04 -0.03 -0.04 3.15 3.20 1wy6A1 PHE 70 HB3 0.06 -0.06 0.01 -0.04 3.06 3.02 1wy6A1 PHE 70 HD2 0.12 0.09 0.05 -0.04 7.28 7.51 1wy6A1 PHE 70 HE2 0.19 0.10 -0.08 -0.04 7.38 7.55 1wy6A1 PHE 70 HZ 0.11 -0.00 -0.09 -0.04 7.32 7.29 1wy6A1 ASP 71 H 0.18 0.16 0.06 -0.55 8.40 8.26 1wy6A1 ASP 71 HA 0.08 0.21 0.80 -0.75 4.63 4.97 1wy6A1 ASP 71 HB2 0.07 -0.02 0.19 -0.04 2.71 2.90 1wy6A1 ASP 71 HB3 0.05 -0.02 0.06 -0.04 2.70 2.75 1wy6A1 LEU 72 H 0.10 0.35 -0.03 -0.55 8.37 8.24 1wy6A1 LEU 72 HA 0.05 0.05 0.36 -0.75 4.35 4.05 1wy6A1 LEU 72 HB2 0.07 0.04 0.05 -0.04 1.64 1.76 1wy6A1 LEU 72 HB3 0.05 0.01 -0.05 -0.04 1.64 1.61 1wy6A1 LEU 72 HG 0.09 0.10 -0.05 -0.04 1.64 1.74 1wy6A1 LEU 72 HD13 0.08 0.00 -0.04 -0.04 0.93 0.92 1wy6A1 LEU 72 HD23 -0.02 -0.02 -0.06 -0.04 0.89 0.75 1wy6A1 ASP 73 H 0.05 0.09 -0.27 -0.55 8.40 7.72 1wy6A1 ASP 73 HA 0.03 0.11 0.33 -0.75 4.63 4.35 1wy6A1 ASP 73 HB2 0.03 0.09 0.06 -0.04 2.71 2.84 1wy6A1 ASP 73 HB3 0.03 -0.02 0.05 -0.04 2.70 2.72 1wy6A1 LYS 74 H 0.05 0.30 -0.61 -0.55 8.42 7.61 1wy6A1 LYS 74 HA 0.04 0.16 0.57 -0.75 4.32 4.34 1wy6A1 LYS 74 HB2 0.07 0.15 0.05 -0.04 1.87 2.10 1wy6A1 LYS 74 HB3 0.07 -0.05 0.03 -0.04 1.79 1.79 1wy6A1 LYS 74 HG2 0.04 0.06 -0.04 -0.04 1.46 1.48 1wy6A1 LYS 74 HG3 0.04 -0.08 -0.07 -0.04 1.46 1.31 1wy6A1 LYS 74 HD2 0.05 -0.06 -0.00 -0.04 1.69 1.64 1wy6A1 LYS 74 HD3 0.05 -0.00 -0.02 -0.04 1.68 1.67 1wy6A1 LYS 74 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 1wy6A1 LYS 74 HE3 0.03 0.05 -0.02 -0.04 2.99 3.00 1wy6A1 CYS 75 H 0.04 0.48 -0.25 -0.55 8.50 8.21 1wy6A1 CYS 75 HA 0.04 0.02 0.54 -0.75 4.58 4.42 1wy6A1 CYS 75 HB2 0.01 0.22 0.13 -0.04 2.97 3.29 1wy6A1 CYS 75 HB3 -0.00 -0.18 -0.02 -0.04 2.97 2.72 1wy6A1 GLN 76 H 0.02 0.12 0.18 -0.55 8.47 8.24 1wy6A1 GLN 76 HA 0.02 0.26 0.75 -0.75 4.36 4.63 1wy6A1 GLN 76 HB2 0.02 -0.02 0.04 -0.04 2.15 2.15 1wy6A1 GLN 76 HB3 0.02 0.02 0.13 -0.04 2.02 2.14 1wy6A1 GLN 76 HG2 0.03 0.03 0.01 -0.04 2.40 2.43 1wy6A1 GLN 76 HG3 0.02 0.00 0.02 -0.04 2.39 2.39 1wy6A1 GLN 76 HE21 0.02 0.02 -0.06 -0.04 6.97 6.91 1wy6A1 GLN 76 HE22 0.03 0.08 -0.06 -0.04 7.69 7.69 1wy6A1 ASN 77 H 0.01 0.06 -0.08 -0.55 8.53 7.97 1wy6A1 ASN 77 HA 0.00 0.24 0.86 -0.75 4.76 5.12 1wy6A1 ASN 77 HB2 -0.01 0.03 0.18 -0.04 2.88 3.04 1wy6A1 ASN 77 HB3 -0.00 0.07 0.02 -0.04 2.79 2.84 1wy6A1 ASN 77 HD21 -0.04 0.61 0.08 -0.04 7.03 7.63 1wy6A1 ASN 77 HD22 -0.02 -0.00 0.02 -0.04 7.74 7.69 1wy6A1 LEU 78 H 0.01 0.32 -0.43 -0.55 8.37 7.73 1wy6A1 LEU 78 HA 0.00 0.06 0.35 -0.75 4.35 4.01 1wy6A1 LEU 78 HB2 0.02 0.12 -0.03 -0.04 1.64 1.70 1wy6A1 LEU 78 HB3 0.03 -0.05 0.10 -0.04 1.64 1.67 1wy6A1 LEU 78 HG 0.02 0.19 -0.12 -0.04 1.64 1.68 1wy6A1 LEU 78 HD13 0.03 0.02 -0.09 -0.04 0.93 0.85 1wy6A1 LEU 78 HD23 0.00 -0.03 -0.09 -0.04 0.89 0.73 1wy6A1 LYS 79 H 0.01 0.15 -0.64 -0.55 8.42 7.38 1wy6A1 LYS 79 HA 0.02 0.06 0.38 -0.75 4.32 4.03 1wy6A1 LYS 79 HB2 0.01 0.01 0.03 -0.04 1.87 1.88 1wy6A1 LYS 79 HB3 0.00 0.07 -0.03 -0.04 1.79 1.80 1wy6A1 LYS 79 HG2 0.01 -0.04 -0.04 -0.04 1.46 1.35 1wy6A1 LYS 79 HG3 0.01 0.01 0.00 -0.04 1.46 1.45 1wy6A1 LYS 79 HD2 0.00 -0.03 0.02 -0.04 1.69 1.64 1wy6A1 LYS 79 HD3 0.00 0.04 -0.05 -0.04 1.68 1.63 1wy6A1 LYS 79 HE2 0.00 -0.00 -0.06 -0.04 2.99 2.88 1wy6A1 LYS 79 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 1wy6A1 SER 80 H -0.01 0.56 -0.24 -0.55 8.46 8.23 1wy6A1 SER 80 HA -0.02 0.07 0.37 -0.75 4.49 4.16 1wy6A1 SER 80 HB2 -0.04 -0.08 -0.04 -0.04 3.95 3.75 1wy6A1 SER 80 HB3 -0.05 0.22 0.03 -0.04 3.93 4.09 1wy6A1 VAL 81 H 0.01 0.24 -0.36 -0.55 8.24 7.58 1wy6A1 VAL 81 HA -0.00 0.09 0.45 -0.75 4.13 3.92 1wy6A1 VAL 81 HB 0.07 0.15 0.08 -0.04 2.12 2.38 1wy6A1 VAL 81 HG13 0.24 -0.01 -0.28 -0.04 0.97 0.88 1wy6A1 VAL 81 HG23 0.00 -0.00 -0.05 -0.04 0.95 0.86 1wy6A1 VAL 82 H 0.05 0.34 -0.14 -0.55 8.24 7.94 1wy6A1 VAL 82 HA 0.09 -0.00 0.43 -0.75 4.13 3.89 1wy6A1 VAL 82 HB 0.03 0.13 0.08 -0.04 2.12 2.32 1wy6A1 VAL 82 HG13 0.03 -0.01 -0.07 -0.04 0.97 0.88 1wy6A1 VAL 82 HG23 0.04 0.05 -0.02 -0.04 0.95 0.98 1wy6A1 GLU 83 H 0.03 0.58 -0.21 -0.55 8.60 8.45 1wy6A1 GLU 83 HA 0.02 0.03 0.39 -0.75 4.29 3.97 1wy6A1 GLU 83 HB2 -0.01 0.15 0.13 -0.04 2.09 2.33 1wy6A1 GLU 83 HB3 -0.01 -0.01 -0.03 -0.04 1.99 1.90 1wy6A1 GLU 83 HG2 0.01 0.15 0.02 -0.04 2.34 2.48 1wy6A1 GLU 83 HG3 -0.01 -0.01 -0.05 -0.04 2.34 2.24 1wy6A1 CYS 84 H 0.02 0.41 -0.31 -0.55 8.50 8.07 1wy6A1 CYS 84 HA -0.01 0.02 0.54 -0.75 4.58 4.38 1wy6A1 CYS 84 HB2 -0.15 0.12 0.14 -0.04 2.97 3.04 1wy6A1 CYS 84 HB3 -0.32 -0.04 0.06 -0.04 2.97 2.63 1wy6A1 GLY 85 H 0.19 0.30 -0.36 -0.55 8.43 8.01 1wy6A1 GLY 85 HA2 0.20 0.09 0.53 -0.51 4.01 4.33 1wy6A1 GLY 85 HA3 0.12 -0.03 0.37 -0.51 4.01 3.97 1wy6A1 VAL 86 H 0.06 0.49 -0.08 -0.55 8.24 8.16 1wy6A1 VAL 86 HA 0.03 -0.02 0.41 -0.75 4.13 3.80 1wy6A1 VAL 86 HB 0.02 0.09 0.15 -0.04 2.12 2.34 1wy6A1 VAL 86 HG13 0.01 0.00 -0.11 -0.04 0.97 0.83 1wy6A1 VAL 86 HG23 0.02 0.02 -0.02 -0.04 0.95 0.93 1wy6A1 ILE 87 H 0.04 0.67 0.02 -0.55 8.25 8.43 1wy6A1 ILE 87 HA 0.01 0.07 0.43 -0.75 4.18 3.94 1wy6A1 ILE 87 HB 0.00 -0.05 0.16 -0.04 1.89 1.96 1wy6A1 ILE 87 HG12 -0.00 -0.01 0.04 -0.04 1.49 1.48 1wy6A1 ILE 87 HG13 0.00 0.30 0.13 -0.04 1.21 1.60 1wy6A1 ILE 87 HG23 -0.01 -0.01 -0.07 -0.04 0.93 0.79 1wy6A1 ILE 87 HD13 -0.02 -0.03 -0.03 -0.04 0.88 0.75 1wy6A1 ASN 88 H 0.08 0.52 -0.22 -0.55 8.53 8.36 1wy6A1 ASN 88 HA 0.04 0.07 0.50 -0.75 4.76 4.61 1wy6A1 ASN 88 HB2 0.21 0.20 0.16 -0.04 2.88 3.41 1wy6A1 ASN 88 HB3 0.12 -0.09 0.11 -0.04 2.79 2.90 1wy6A1 ASN 88 HD21 0.07 0.19 -0.03 -0.04 7.03 7.22 1wy6A1 ASN 88 HD22 0.25 -0.09 0.01 -0.04 7.74 7.87 1wy6A1 ASN 89 H 0.04 0.22 -1.05 -0.55 8.53 7.20 1wy6A1 ASN 89 HA 0.02 -0.05 0.35 -0.75 4.76 4.33 1wy6A1 ASN 89 HB2 0.01 0.11 -0.05 -0.04 2.88 2.91 1wy6A1 ASN 89 HB3 0.01 0.07 0.01 -0.04 2.79 2.83 1wy6A1 ASN 89 HD21 0.00 -0.08 0.13 -0.04 7.03 7.04 1wy6A1 ASN 89 HD22 0.00 0.04 0.13 -0.04 7.74 7.88 1wy6A1 THR 90 H 0.04 0.64 -0.20 -0.55 8.28 8.21 1wy6A1 THR 90 HA -0.02 0.09 0.95 -0.75 4.39 4.65 1wy6A1 THR 90 HB 0.01 0.25 -0.13 -0.04 4.32 4.40 1wy6A1 THR 90 HG23 -0.01 -0.05 -0.09 -0.04 1.22 1.02 1wy6A1 LEU 91 H -0.05 0.21 0.15 -0.55 8.37 8.12 1wy6A1 LEU 91 HA -0.07 0.09 0.78 -0.75 4.35 4.39 1wy6A1 LEU 91 HB2 -0.03 -0.02 -0.08 -0.04 1.64 1.47 1wy6A1 LEU 91 HB3 -0.04 0.02 0.06 -0.04 1.64 1.63 1wy6A1 LEU 91 HG -0.05 -0.00 -0.17 -0.04 1.64 1.38 1wy6A1 LEU 91 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.82 1wy6A1 LEU 91 HD23 -0.02 0.00 -0.16 -0.04 0.89 0.67 1wy6A1 ASN 92 H -0.13 0.17 0.21 -0.55 8.53 8.23 1wy6A1 ASN 92 HA -0.15 0.23 0.55 -0.75 4.76 4.64 1wy6A1 ASN 92 HB2 -0.28 -0.04 0.14 -0.04 2.88 2.66 1wy6A1 ASN 92 HB3 -0.29 0.23 -0.18 -0.04 2.79 2.52 1wy6A1 ASN 92 HD21 -2.56 0.03 -0.11 -0.04 7.03 4.35 1wy6A1 ASN 92 HD22 -0.91 0.15 -0.19 -0.04 7.74 6.75 1wy6A1 GLU 93 H -0.22 0.27 0.13 -0.55 8.60 8.23 1wy6A1 GLU 93 HA -0.10 0.09 0.35 -0.75 4.29 3.88 1wy6A1 GLU 93 HB2 -0.12 0.06 0.05 -0.04 2.09 2.05 1wy6A1 GLU 93 HB3 -0.14 0.07 0.12 -0.04 1.99 2.00 1wy6A1 GLU 93 HG2 -0.46 -0.05 0.09 -0.04 2.34 1.87 1wy6A1 GLU 93 HG3 -0.60 0.01 -0.17 -0.04 2.34 1.54 1wy6A1 HIS 94 H -0.38 0.10 -0.24 -0.55 8.41 7.35 1wy6A1 HIS 94 HA 0.05 0.12 0.41 -0.75 4.63 4.45 1wy6A1 HIS 94 HB2 0.07 -0.01 -0.00 -0.04 3.26 3.27 1wy6A1 HIS 94 HB3 0.20 0.05 -0.05 -0.04 3.20 3.35 1wy6A1 HIS 94 HD2 0.11 0.01 -0.01 -0.04 6.97 7.04 1wy6A1 HIS 94 HE1 0.07 0.12 -0.21 -0.04 7.75 7.70 1wy6A1 VAL 95 H -0.02 0.07 -0.20 -0.55 8.24 7.54 1wy6A1 VAL 95 HA 0.12 0.06 0.24 -0.75 4.13 3.80 1wy6A1 VAL 95 HB -0.04 -0.10 0.19 -0.04 2.12 2.13 1wy6A1 VAL 95 HG13 0.03 0.01 -0.10 -0.04 0.97 0.88 1wy6A1 VAL 95 HG23 0.01 0.08 0.07 -0.04 0.95 1.07 1wy6A1 ASN 96 H -0.02 0.49 -0.12 -0.55 8.53 8.33 1wy6A1 ASN 96 HA 0.00 0.05 0.38 -0.75 4.76 4.43 1wy6A1 ASN 96 HB2 -0.03 0.04 0.09 -0.04 2.88 2.94 1wy6A1 ASN 96 HB3 -0.01 0.03 -0.04 -0.04 2.79 2.73 1wy6A1 ASN 96 HD21 -0.04 -0.01 -0.14 -0.04 7.03 6.79 1wy6A1 ASN 96 HD22 -0.04 -0.01 -0.15 -0.04 7.74 7.49 1wy6A1 LYS 97 H 0.02 0.61 -0.10 -0.55 8.42 8.39 1wy6A1 LYS 97 HA 0.02 0.03 0.39 -0.75 4.32 4.01 1wy6A1 LYS 97 HB2 0.08 0.07 0.15 -0.04 1.87 2.12 1wy6A1 LYS 97 HB3 0.05 -0.05 -0.00 -0.04 1.79 1.75 1wy6A1 LYS 97 HG2 0.02 -0.02 0.04 -0.04 1.46 1.45 1wy6A1 LYS 97 HG3 0.01 0.13 0.12 -0.04 1.46 1.68 1wy6A1 LYS 97 HD2 0.09 -0.04 -0.07 -0.04 1.69 1.62 1wy6A1 LYS 97 HD3 0.06 -0.02 -0.02 -0.04 1.68 1.66 1wy6A1 LYS 97 HE2 0.01 0.01 -0.02 -0.04 2.99 2.96 1wy6A1 LYS 97 HE3 -0.01 -0.04 -0.04 -0.04 2.99 2.85 1wy6A1 ALA 98 H 0.07 0.53 -0.29 -0.55 8.40 8.16 1wy6A1 ALA 98 HA 0.05 -0.01 0.37 -0.75 4.34 3.99 1wy6A1 ALA 98 HB3 0.07 0.05 0.07 -0.04 1.41 1.56 1wy6A1 LEU 99 H 0.03 0.50 -0.19 -0.55 8.37 8.17 1wy6A1 LEU 99 HA 0.02 -0.01 0.42 -0.75 4.35 4.02 1wy6A1 LEU 99 HB2 0.02 0.18 0.21 -0.04 1.64 2.00 1wy6A1 LEU 99 HB3 0.01 -0.02 -0.05 -0.04 1.64 1.55 1wy6A1 LEU 99 HG 0.03 0.07 -0.00 -0.04 1.64 1.69 1wy6A1 LEU 99 HD13 0.01 -0.01 -0.15 -0.04 0.93 0.74 1wy6A1 LEU 99 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.80 1wy6A1 ASP 100 H 0.02 0.63 -0.04 -0.55 8.40 8.46 1wy6A1 ASP 100 HA 0.01 0.03 0.37 -0.75 4.63 4.29 1wy6A1 ASP 100 HB2 0.02 0.08 0.14 -0.04 2.71 2.90 1wy6A1 ASP 100 HB3 0.01 -0.02 0.01 -0.04 2.70 2.67 1wy6A1 ILE 101 H 0.02 0.58 -0.20 -0.55 8.25 8.10 1wy6A1 ILE 101 HA 0.02 0.04 0.44 -0.75 4.18 3.92 1wy6A1 ILE 101 HB 0.03 0.06 0.10 -0.04 1.89 2.03 1wy6A1 ILE 101 HG12 0.03 -0.03 -0.00 -0.04 1.49 1.44 1wy6A1 ILE 101 HG13 0.03 0.09 0.03 -0.04 1.21 1.32 1wy6A1 ILE 101 HG23 0.02 -0.00 -0.12 -0.04 0.93 0.79 1wy6A1 ILE 101 HD13 0.04 -0.04 -0.21 -0.04 0.88 0.64 1wy6A1 LEU 102 H 0.02 0.56 -0.20 -0.55 8.37 8.21 1wy6A1 LEU 102 HA 0.02 0.00 0.41 -0.75 4.35 4.02 1wy6A1 LEU 102 HB2 0.02 0.16 0.16 -0.04 1.64 1.94 1wy6A1 LEU 102 HB3 0.01 -0.07 -0.02 -0.04 1.64 1.52 1wy6A1 LEU 102 HG 0.02 0.35 -0.01 -0.04 1.64 1.96 1wy6A1 LEU 102 HD13 0.02 -0.04 -0.19 -0.04 0.93 0.67 1wy6A1 LEU 102 HD23 0.02 -0.06 -0.09 -0.04 0.89 0.71 1wy6A1 VAL 103 H 0.01 0.57 -0.18 -0.55 8.24 8.10 1wy6A1 VAL 103 HA 0.01 -0.02 0.32 -0.75 4.13 3.69 1wy6A1 VAL 103 HB 0.01 0.12 0.14 -0.04 2.12 2.35 1wy6A1 VAL 103 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.78 1wy6A1 VAL 103 HG23 0.01 0.08 0.00 -0.04 0.95 1.00 1wy6A1 ILE 104 H 0.01 0.50 -0.13 -0.55 8.25 8.09 1wy6A1 ILE 104 HA 0.01 0.05 0.41 -0.75 4.18 3.90 1wy6A1 ILE 104 HB 0.01 0.05 0.15 -0.04 1.89 2.06 1wy6A1 ILE 104 HG12 0.01 -0.04 0.04 -0.04 1.49 1.46 1wy6A1 ILE 104 HG13 0.01 0.23 0.14 -0.04 1.21 1.55 1wy6A1 ILE 104 HG23 0.01 -0.02 -0.02 -0.04 0.93 0.86 1wy6A1 ILE 104 HD13 0.01 -0.05 -0.06 -0.04 0.88 0.74 1wy6A1 GLN 105 H 0.01 0.36 -0.39 -0.55 8.47 7.91 1wy6A1 GLN 105 HA 0.01 0.09 0.63 -0.75 4.36 4.34 1wy6A1 GLN 105 HB2 0.01 0.01 0.16 -0.04 2.15 2.28 1wy6A1 GLN 105 HB3 0.01 -0.09 0.10 -0.04 2.02 2.01 1wy6A1 GLN 105 HG2 0.02 -0.02 0.04 -0.04 2.40 2.40 1wy6A1 GLN 105 HG3 0.02 0.08 0.02 -0.04 2.39 2.46 1wy6A1 GLN 105 HE21 0.02 0.33 0.04 -0.04 6.97 7.32 1wy6A1 GLN 105 HE22 0.02 0.18 0.02 -0.04 7.69 7.87 1wy6A1 GLY 106 H 0.01 0.36 -0.53 -0.55 8.43 7.72 1wy6A1 GLY 106 HA2 0.01 0.11 0.35 -0.51 4.01 3.97 1wy6A1 GLY 106 HA3 0.01 0.05 0.47 -0.51 4.01 4.03 1wy6A1 LYS 107 H 0.01 0.56 -0.11 -0.55 8.42 8.33 1wy6A1 LYS 107 HA 0.01 0.13 0.66 -0.75 4.32 4.37 1wy6A1 LYS 107 HB2 0.01 0.06 0.19 -0.04 1.87 2.09 1wy6A1 LYS 107 HB3 0.01 -0.21 0.18 -0.04 1.79 1.73 1wy6A1 LYS 107 HG2 0.01 0.02 -0.00 -0.04 1.46 1.45 1wy6A1 LYS 107 HG3 0.01 0.13 -0.12 -0.04 1.46 1.44 1wy6A1 LYS 107 HD2 0.01 -0.05 0.04 -0.04 1.69 1.65 1wy6A1 LYS 107 HD3 0.01 -0.07 0.07 -0.04 1.68 1.65 1wy6A1 LYS 107 HE2 0.01 0.08 0.04 -0.04 2.99 3.08 1wy6A1 LYS 107 HE3 0.01 -0.01 0.13 -0.04 2.99 3.09 1wy6A1 ARG 108 H 0.01 0.63 -0.14 -0.55 8.46 8.40 1wy6A1 ARG 108 HA 0.01 0.05 0.33 -0.75 4.34 3.97 1wy6A1 ARG 108 HB2 0.01 0.14 0.10 -0.04 1.90 2.10 1wy6A1 ARG 108 HB3 0.01 0.01 0.12 -0.04 1.80 1.90 1wy6A1 ARG 108 HG2 0.00 -0.07 -0.24 -0.04 1.67 1.32 1wy6A1 ARG 108 HG3 0.00 -0.04 -0.01 -0.04 1.67 1.58 1wy6A1 ARG 108 HD2 0.00 0.26 0.05 -0.04 3.22 3.50 1wy6A1 ARG 108 HD3 0.00 -0.02 -0.00 -0.04 3.22 3.16 1wy6A1 ASP 109 H 0.01 0.16 -0.16 -0.55 8.40 7.86 1wy6A1 ASP 109 HA 0.00 0.09 0.39 -0.75 4.63 4.36 1wy6A1 ASP 109 HB2 0.00 0.04 0.01 -0.04 2.71 2.72 1wy6A1 ASP 109 HB3 0.00 0.06 0.09 -0.04 2.70 2.82 1wy6A1 LYS 110 H 0.01 0.17 -0.23 -0.55 8.42 7.82 1wy6A1 LYS 110 HA 0.01 0.06 0.43 -0.75 4.32 4.06 1wy6A1 LYS 110 HB2 0.01 0.16 0.11 -0.04 1.87 2.10 1wy6A1 LYS 110 HB3 0.01 -0.06 0.02 -0.04 1.79 1.71 1wy6A1 LYS 110 HG2 0.01 -0.04 0.06 -0.04 1.46 1.45 1wy6A1 LYS 110 HG3 0.01 0.04 0.05 -0.04 1.46 1.52 1wy6A1 LYS 110 HD2 0.00 -0.04 0.02 -0.04 1.69 1.63 1wy6A1 LYS 110 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 1wy6A1 LYS 110 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 1wy6A1 LYS 110 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1wy6A1 LEU 111 H 0.01 0.45 -0.15 -0.55 8.37 8.13 1wy6A1 LEU 111 HA 0.01 -0.01 0.37 -0.75 4.35 3.96 1wy6A1 LEU 111 HB2 0.01 0.12 0.06 -0.04 1.64 1.79 1wy6A1 LEU 111 HB3 0.01 -0.02 -0.07 -0.04 1.64 1.51 1wy6A1 LEU 111 HG 0.01 0.08 -0.06 -0.04 1.64 1.63 1wy6A1 LEU 111 HD13 0.01 0.00 -0.26 -0.04 0.93 0.64 1wy6A1 LEU 111 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.79 1wy6A1 GLU 112 H 0.01 0.54 -0.25 -0.55 8.60 8.36 1wy6A1 GLU 112 HA 0.00 0.01 0.46 -0.75 4.29 4.01 1wy6A1 GLU 112 HB2 0.00 0.12 0.12 -0.04 2.09 2.29 1wy6A1 GLU 112 HB3 0.00 -0.05 0.00 -0.04 1.99 1.91 1wy6A1 GLU 112 HG2 0.00 -0.09 -0.00 -0.04 2.34 2.21 1wy6A1 GLU 112 HG3 0.00 0.38 0.04 -0.04 2.34 2.72 1wy6A1 GLU 113 H 0.00 0.48 -0.12 -0.55 8.60 8.43 1wy6A1 GLU 113 HA 0.00 0.02 0.45 -0.75 4.29 4.01 1wy6A1 GLU 113 HB2 0.00 0.13 0.21 -0.04 2.09 2.39 1wy6A1 GLU 113 HB3 0.00 -0.03 0.02 -0.04 1.99 1.94 1wy6A1 GLU 113 HG2 0.00 -0.03 0.04 -0.04 2.34 2.31 1wy6A1 GLU 113 HG3 0.00 0.10 0.10 -0.04 2.34 2.50 1wy6A1 ILE 114 H 0.01 0.50 -0.15 -0.55 8.25 8.05 1wy6A1 ILE 114 HA 0.01 0.02 0.35 -0.75 4.18 3.80 1wy6A1 ILE 114 HB 0.01 0.15 0.11 -0.04 1.89 2.12 1wy6A1 ILE 114 HG12 0.01 0.11 0.04 -0.04 1.49 1.61 1wy6A1 ILE 114 HG13 0.02 -0.08 -0.04 -0.04 1.21 1.07 1wy6A1 ILE 114 HG23 0.01 -0.02 -0.19 -0.04 0.93 0.69 1wy6A1 ILE 114 HD13 0.01 0.00 -0.07 -0.04 0.88 0.78 1wy6A1 GLY 115 H 0.01 0.43 -0.29 -0.55 8.43 8.03 1wy6A1 GLY 115 HA2 0.01 -0.03 0.30 -0.51 4.01 3.78 1wy6A1 GLY 115 HA3 0.00 0.03 0.27 -0.51 4.01 3.80 1wy6A1 ARG 116 H 0.00 0.56 -0.12 -0.55 8.46 8.34 1wy6A1 ARG 116 HA 0.00 0.01 0.46 -0.75 4.34 4.06 1wy6A1 ARG 116 HB2 0.00 0.07 0.13 -0.04 1.90 2.06 1wy6A1 ARG 116 HB3 0.00 -0.03 0.03 -0.04 1.80 1.76 1wy6A1 ARG 116 HG2 0.00 -0.07 0.01 -0.04 1.67 1.58 1wy6A1 ARG 116 HG3 0.00 0.31 0.08 -0.04 1.67 2.03 1wy6A1 ARG 116 HD2 0.00 -0.00 -0.01 -0.04 3.22 3.17 1wy6A1 ARG 116 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15 1wy6A1 GLU 117 H 0.00 0.53 -0.10 -0.55 8.60 8.49 1wy6A1 GLU 117 HA 0.00 0.02 0.39 -0.75 4.29 3.94 1wy6A1 GLU 117 HB2 0.00 -0.03 0.10 -0.04 2.09 2.12 1wy6A1 GLU 117 HB3 0.00 0.09 0.18 -0.04 1.99 2.23 1wy6A1 GLU 117 HG2 0.00 0.02 -0.27 -0.04 2.34 2.05 1wy6A1 GLU 117 HG3 0.00 -0.01 0.00 -0.04 2.34 2.29 1wy6A1 ILE 118 H 0.00 0.48 -0.22 -0.55 8.25 7.96 1wy6A1 ILE 118 HA 0.00 0.04 0.54 -0.75 4.18 4.00 1wy6A1 ILE 118 HB 0.00 -0.10 0.07 -0.04 1.89 1.83 1wy6A1 ILE 118 HG12 0.01 0.24 0.12 -0.04 1.49 1.81 1wy6A1 ILE 118 HG13 0.00 0.07 -0.14 -0.04 1.21 1.10 1wy6A1 ILE 118 HG23 0.01 -0.01 -0.02 -0.04 0.93 0.87 1wy6A1 ILE 118 HD13 0.01 -0.07 -0.10 -0.04 0.88 0.67 1wy6A1 LEU 119 H 0.00 0.29 -0.54 -0.55 8.37 7.58 1wy6A1 LEU 119 HA 0.00 0.14 0.64 -0.75 4.35 4.38 1wy6A1 LEU 119 HB2 0.00 0.10 0.16 -0.04 1.64 1.86 1wy6A1 LEU 119 HB3 0.00 -0.06 0.08 -0.04 1.64 1.62 1wy6A1 LEU 119 HG 0.00 0.08 -0.08 -0.04 1.64 1.61 1wy6A1 LEU 119 HD13 0.00 -0.04 -0.07 -0.04 0.93 0.78 1wy6A1 LEU 119 HD23 0.00 0.00 -0.09 -0.04 0.89 0.76 1wy6A1 ASN 122 HA 0.00 0.14 0.42 -0.75 4.76 4.56 1wy6A1 ASN 122 HB2 0.00 0.08 -0.72 -0.04 2.88 2.19 1wy6A1 ASN 122 HB3 0.00 -0.09 -0.00 -0.04 2.79 2.66 1wy6A1 ASN 122 HD21 0.00 -0.07 -0.14 -0.04 7.03 6.78 1wy6A1 ASN 122 HD22 0.00 0.02 -0.43 -0.04 7.74 7.28 1wy6A1 GLU 123 H 0.00 -0.07 0.26 -0.55 8.60 8.25 1wy6A1 GLU 123 HA 0.00 0.19 0.89 -0.75 4.29 4.62 1wy6A1 GLU 123 HB2 0.00 0.06 -0.09 -0.04 2.09 2.02 1wy6A1 GLU 123 HB3 0.00 -0.03 0.04 -0.04 1.99 1.96 1wy6A1 GLU 123 HG2 0.00 -0.03 0.02 -0.04 2.34 2.29 1wy6A1 GLU 123 HG3 0.00 -0.04 0.04 -0.04 2.34 2.30 1wy6A1 VAL 124 H 0.00 -0.03 0.21 -0.55 8.24 7.87 1wy6A1 VAL 124 HA 0.00 0.08 0.50 -0.75 4.13 3.96 1wy6A1 VAL 124 HB 0.00 -0.11 0.05 -0.04 2.12 2.03 1wy6A1 VAL 124 HG13 0.01 0.01 0.10 -0.04 0.97 1.05 1wy6A1 VAL 124 HG23 0.00 0.01 0.03 -0.04 0.95 0.96 1wy6A1 SER 125 H 0.00 0.07 0.18 -0.55 8.46 8.16 1wy6A1 SER 125 HA -0.00 0.25 0.48 -0.75 4.49 4.47 1wy6A1 SER 125 HB2 -0.00 -0.07 0.19 -0.04 3.95 4.03 1wy6A1 SER 125 HB3 -0.00 0.20 0.19 -0.04 3.93 4.28 1wy6A1 ALA 126 H -0.00 0.23 0.16 -0.55 8.40 8.24 1wy6A1 ALA 126 HA -0.00 0.15 0.39 -0.75 4.34 4.13 1wy6A1 ALA 126 HB3 -0.00 0.04 0.07 -0.04 1.41 1.47 1wy6A1 SER 127 H -0.01 0.13 -0.14 -0.55 8.46 7.90 1wy6A1 SER 127 HA -0.01 0.07 0.33 -0.75 4.49 4.13 1wy6A1 SER 127 HB2 -0.01 0.02 -0.03 -0.04 3.95 3.89 1wy6A1 SER 127 HB3 -0.01 0.06 0.07 -0.04 3.93 4.01 1wy6A1 ILE 128 H -0.00 0.15 -0.34 -0.55 8.25 7.51 1wy6A1 ILE 128 HA -0.00 -0.00 0.34 -0.75 4.18 3.76 1wy6A1 ILE 128 HB 0.00 0.14 0.00 -0.04 1.89 1.99 1wy6A1 ILE 128 HG12 -0.00 -0.01 -0.23 -0.04 1.49 1.21 1wy6A1 ILE 128 HG13 -0.01 -0.13 -0.15 -0.04 1.21 0.89 1wy6A1 ILE 128 HG23 0.01 0.02 -0.18 -0.04 0.93 0.73 1wy6A1 ILE 128 HD13 0.01 0.01 -0.29 -0.04 0.88 0.56 1wy6A1 LEU 129 H -0.00 0.45 -0.25 -0.55 8.37 8.02 1wy6A1 LEU 129 HA 0.00 0.03 0.29 -0.75 4.35 3.92 1wy6A1 LEU 129 HB2 -0.00 0.07 0.08 -0.04 1.64 1.75 1wy6A1 LEU 129 HB3 0.00 0.01 -0.08 -0.04 1.64 1.53 1wy6A1 LEU 129 HG 0.00 0.11 -0.12 -0.04 1.64 1.59 1wy6A1 LEU 129 HD13 0.00 -0.01 -0.21 -0.04 0.93 0.67 1wy6A1 LEU 129 HD23 0.00 0.01 -0.07 -0.04 0.89 0.78 1wy6A1 VAL 130 H -0.00 0.55 -0.31 -0.55 8.24 7.92 1wy6A1 VAL 130 HA -0.00 0.02 0.37 -0.75 4.13 3.77 1wy6A1 VAL 130 HB -0.00 0.11 0.13 -0.04 2.12 2.31 1wy6A1 VAL 130 HG13 -0.00 -0.02 -0.19 -0.04 0.97 0.72 1wy6A1 VAL 130 HG23 -0.00 0.02 -0.04 -0.04 0.95 0.88 1wy6A1 ALA 131 H -0.00 0.59 -0.08 -0.55 8.40 8.36 1wy6A1 ALA 131 HA -0.00 0.01 0.37 -0.75 4.34 3.96 1wy6A1 ALA 131 HB3 -0.00 0.01 0.06 -0.04 1.41 1.43 1wy6A1 ILE 132 H 0.00 0.62 -0.09 -0.55 8.25 8.23 1wy6A1 ILE 132 HA 0.01 -0.02 0.36 -0.75 4.18 3.78 1wy6A1 ILE 132 HB 0.01 0.14 0.04 -0.04 1.89 2.03 1wy6A1 ILE 132 HG12 0.01 0.02 -0.11 -0.04 1.49 1.37 1wy6A1 ILE 132 HG13 0.01 -0.08 -0.04 -0.04 1.21 1.07 1wy6A1 ILE 132 HG23 0.01 -0.01 -0.18 -0.04 0.93 0.70 1wy6A1 ILE 132 HD13 0.01 -0.03 -0.05 -0.04 0.88 0.77 1wy6A1 ALA 133 H 0.00 0.57 -0.23 -0.55 8.40 8.19 1wy6A1 ALA 133 HA 0.00 -0.02 0.43 -0.75 4.34 4.01 1wy6A1 ALA 133 HB3 0.00 0.05 0.13 -0.04 1.41 1.55 1wy6A1 ASN 134 H 0.00 0.62 -0.13 -0.55 8.53 8.47 1wy6A1 ASN 134 HA 0.00 0.01 0.43 -0.75 4.76 4.46 1wy6A1 ASN 134 HB2 -0.00 0.14 0.11 -0.04 2.88 3.09 1wy6A1 ASN 134 HB3 0.00 -0.04 -0.01 -0.04 2.79 2.70 1wy6A1 ASN 134 HD21 -0.00 -0.05 -0.05 -0.04 7.03 6.88 1wy6A1 ASN 134 HD22 -0.00 -0.03 -0.06 -0.04 7.74 7.61 1wy6A1 ALA 135 H 0.00 0.42 -0.27 -0.55 8.40 8.01 1wy6A1 ALA 135 HA 0.01 0.05 0.43 -0.75 4.34 4.08 1wy6A1 ALA 135 HB3 0.01 0.01 0.04 -0.04 1.41 1.43 1wy6A1 LEU 136 H 0.00 0.71 -0.13 -0.55 8.37 8.41 1wy6A1 LEU 136 HA 0.01 -0.02 0.35 -0.75 4.35 3.94 1wy6A1 LEU 136 HB2 0.00 0.18 0.20 -0.04 1.64 1.98 1wy6A1 LEU 136 HB3 0.00 -0.06 -0.00 -0.04 1.64 1.54 1wy6A1 LEU 136 HG 0.01 0.10 -0.01 -0.04 1.64 1.70 1wy6A1 LEU 136 HD13 0.00 -0.03 -0.18 -0.04 0.93 0.68 1wy6A1 LEU 136 HD23 0.01 -0.01 -0.26 -0.04 0.89 0.58 1wy6A1 ARG 137 H 0.00 0.63 -0.14 -0.55 8.46 8.40 1wy6A1 ARG 137 HA 0.00 -0.11 0.15 -0.75 4.34 3.63 1wy6A1 ARG 137 HB2 0.00 0.10 0.08 -0.04 1.90 2.04 1wy6A1 ARG 137 HB3 0.00 0.12 0.00 -0.04 1.80 1.89 1wy6A1 ARG 137 HG2 0.00 0.02 -0.06 -0.04 1.67 1.59 1wy6A1 ARG 137 HG3 0.00 -0.11 -0.02 -0.04 1.67 1.50 1wy6A1 ARG 137 HD2 0.00 0.02 -0.06 -0.04 3.22 3.14 1wy6A1 ARG 137 HD3 0.00 0.01 -0.05 -0.04 3.22 3.14 1wy6A1 ARG 138 H 0.00 0.32 -0.68 -0.55 8.46 7.56 1wy6A1 ARG 138 HA 0.00 0.03 0.42 -0.75 4.34 4.05 1wy6A1 ARG 138 HB2 0.00 0.24 0.15 -0.04 1.90 2.25 1wy6A1 ARG 138 HB3 0.00 -0.06 0.06 -0.04 1.80 1.76 1wy6A1 ARG 138 HG2 0.00 -0.06 0.02 -0.04 1.67 1.60 1wy6A1 ARG 138 HG3 0.00 0.28 0.08 -0.04 1.67 2.00 1wy6A1 ARG 138 HD2 0.00 -0.05 -0.04 -0.04 3.22 3.09 1wy6A1 ARG 138 HD3 0.00 -0.04 -0.01 -0.04 3.22 3.13 1wy6A1 VAL 139 H 0.00 0.51 -0.31 -0.55 8.24 7.89 1wy6A1 VAL 139 HA 0.00 0.24 0.94 -0.75 4.13 4.56 1wy6A1 VAL 139 HB 0.01 -0.09 0.17 -0.04 2.12 2.17 1wy6A1 VAL 139 HG13 0.01 0.00 -0.10 -0.04 0.97 0.84 1wy6A1 VAL 139 HG23 0.01 -0.00 0.06 -0.04 0.95 0.97 1wy6A1 GLY 140 H 0.00 0.38 -0.30 -0.55 8.43 7.96 1wy6A1 GLY 140 HA2 0.00 0.05 0.29 -0.51 4.01 3.84 1wy6A1 GLY 140 HA3 0.00 0.14 0.63 -0.51 4.01 4.28 1wy6A1 ASP 141 H 0.00 0.47 -0.18 -0.55 8.40 8.15 1wy6A1 ASP 141 HA 0.00 0.18 0.80 -0.75 4.63 4.85 1wy6A1 ASP 141 HB2 0.00 0.10 -0.05 -0.04 2.71 2.73 1wy6A1 ASP 141 HB3 0.00 -0.00 0.06 -0.04 2.70 2.72 1wy6A1 GLU 142 H 0.00 0.39 -0.13 -0.55 8.60 8.32 1wy6A1 GLU 142 HA 0.00 0.09 0.39 -0.75 4.29 4.01 1wy6A1 GLU 142 HB2 0.00 0.04 0.10 -0.04 2.09 2.19 1wy6A1 GLU 142 HB3 0.00 0.03 -0.05 -0.04 1.99 1.93 1wy6A1 GLU 142 HG2 0.00 0.05 -0.00 -0.04 2.34 2.35 1wy6A1 GLU 142 HG3 0.00 0.00 0.01 -0.04 2.34 2.31 1wy6A1 ARG 143 H 0.00 0.14 -0.09 -0.55 8.46 7.96 1wy6A1 ARG 143 HA 0.00 0.11 0.37 -0.75 4.34 4.07 1wy6A1 ARG 143 HB2 0.00 -0.05 0.07 -0.04 1.90 1.88 1wy6A1 ARG 143 HB3 0.00 0.07 -0.04 -0.04 1.80 1.79 1wy6A1 ARG 143 HG2 0.00 0.04 0.03 -0.04 1.67 1.70 1wy6A1 ARG 143 HG3 0.00 -0.02 0.07 -0.04 1.67 1.68 1wy6A1 ARG 143 HD2 0.00 0.00 0.01 -0.04 3.22 3.20 1wy6A1 ARG 143 HD3 0.00 0.03 -0.00 -0.04 3.22 3.20 1wy6A1 ASP 144 H 0.00 0.11 -0.20 -0.55 8.40 7.76 1wy6A1 ASP 144 HA 0.00 0.11 0.48 -0.75 4.63 4.47 1wy6A1 ASP 144 HB2 0.00 0.03 0.03 -0.04 2.71 2.73 1wy6A1 ASP 144 HB3 0.00 0.04 -0.04 -0.04 2.70 2.67 1wy6A1 ALA 145 H 0.00 0.39 -0.23 -0.55 8.40 8.01 1wy6A1 ALA 145 HA 0.00 -0.01 0.43 -0.75 4.34 4.01 1wy6A1 ALA 145 HB3 0.00 0.02 0.09 -0.04 1.41 1.49 1wy6A1 THR 146 H 0.00 0.72 -0.15 -0.55 8.28 8.30 1wy6A1 THR 146 HA 0.00 -0.00 0.37 -0.75 4.39 4.00 1wy6A1 THR 146 HB 0.00 0.11 0.15 -0.04 4.32 4.54 1wy6A1 THR 146 HG23 0.00 -0.01 -0.15 -0.04 1.22 1.02 1wy6A1 THR 147 H 0.00 0.49 -0.12 -0.55 8.28 8.11 1wy6A1 THR 147 HA 0.00 0.01 0.37 -0.75 4.39 4.02 1wy6A1 THR 147 HB 0.00 0.09 0.15 -0.04 4.32 4.52 1wy6A1 THR 147 HG23 0.00 -0.01 -0.06 -0.04 1.22 1.11 1wy6A1 LEU 148 H 0.00 0.53 -0.35 -0.55 8.37 8.01 1wy6A1 LEU 148 HA 0.00 0.06 0.47 -0.75 4.35 4.12 1wy6A1 LEU 148 HB2 0.00 0.15 0.18 -0.04 1.64 1.93 1wy6A1 LEU 148 HB3 0.00 -0.02 0.00 -0.04 1.64 1.58 1wy6A1 LEU 148 HG 0.00 0.13 0.01 -0.04 1.64 1.74 1wy6A1 LEU 148 HD13 0.00 -0.03 -0.10 -0.04 0.93 0.76 1wy6A1 LEU 148 HD23 0.00 0.01 -0.04 -0.04 0.89 0.82 1wy6A1 LEU 149 H 0.00 0.56 0.03 -0.55 8.37 8.42 1wy6A1 LEU 149 HA -0.00 -0.06 0.38 -0.75 4.35 3.91 1wy6A1 LEU 149 HB2 0.00 0.12 0.12 -0.04 1.64 1.84 1wy6A1 LEU 149 HB3 -0.00 0.01 0.00 -0.04 1.64 1.61 1wy6A1 LEU 149 HG 0.00 0.11 0.01 -0.04 1.64 1.72 1wy6A1 LEU 149 HD13 -0.00 -0.01 -0.10 -0.04 0.93 0.78 1wy6A1 LEU 149 HD23 -0.00 -0.03 -0.02 -0.04 0.89 0.80 1wy6A1 ILE 150 H 0.00 0.64 -0.33 -0.55 8.25 8.02 1wy6A1 ILE 150 HA -0.00 0.02 0.43 -0.75 4.18 3.87 1wy6A1 ILE 150 HB 0.00 0.19 0.14 -0.04 1.89 2.18 1wy6A1 ILE 150 HG12 -0.00 -0.04 0.00 -0.04 1.49 1.41 1wy6A1 ILE 150 HG13 0.00 0.12 -0.01 -0.04 1.21 1.28 1wy6A1 ILE 150 HG23 0.00 -0.02 -0.13 -0.04 0.93 0.75 1wy6A1 ILE 150 HD13 0.00 -0.02 -0.08 -0.04 0.88 0.74 1wy6A1 GLU 151 H 0.00 0.46 -0.13 -0.55 8.60 8.38 1wy6A1 GLU 151 HA -0.00 0.03 0.43 -0.75 4.29 4.00 1wy6A1 GLU 151 HB2 0.00 0.05 0.13 -0.04 2.09 2.23 1wy6A1 GLU 151 HB3 0.00 0.09 0.17 -0.04 1.99 2.22 1wy6A1 GLU 151 HG2 0.00 0.05 -0.06 -0.04 2.34 2.29 1wy6A1 GLU 151 HG3 0.00 -0.06 -0.25 -0.04 2.34 1.98 1wy6A1 ALA 152 H -0.00 0.61 -0.17 -0.55 8.40 8.29 1wy6A1 ALA 152 HA -0.00 0.02 0.42 -0.75 4.34 4.02 1wy6A1 ALA 152 HB3 -0.00 -0.00 0.04 -0.04 1.41 1.41 1wy6A1 CYS 153 H -0.00 0.57 -0.31 -0.55 8.50 8.21 1wy6A1 CYS 153 HA -0.00 0.04 0.43 -0.75 4.58 4.29 1wy6A1 CYS 153 HB2 -0.00 -0.00 -0.11 -0.04 2.97 2.82 1wy6A1 CYS 153 HB3 -0.00 0.23 0.17 -0.04 2.97 3.32 1wy6A1 LYS 154 H -0.00 0.51 -0.20 -0.55 8.42 8.18 1wy6A1 LYS 154 HA -0.00 0.01 0.39 -0.75 4.32 3.96 1wy6A1 LYS 154 HB2 -0.00 0.01 0.12 -0.04 1.87 1.95 1wy6A1 LYS 154 HB3 -0.00 0.20 0.18 -0.04 1.79 2.12 1wy6A1 LYS 154 HG2 -0.00 0.01 -0.18 -0.04 1.46 1.26 1wy6A1 LYS 154 HG3 -0.00 -0.05 0.05 -0.04 1.46 1.42 1wy6A1 LYS 154 HD2 -0.00 -0.03 -0.00 -0.04 1.69 1.62 1wy6A1 LYS 154 HD3 -0.00 0.04 -0.01 -0.04 1.68 1.67 1wy6A1 LYS 154 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 1wy6A1 LYS 154 HE3 -0.00 -0.03 -0.00 -0.04 2.99 2.91 1wy6A1 LYS 155 H -0.00 0.38 -0.31 -0.55 8.42 7.94 1wy6A1 LYS 155 HA -0.00 0.09 0.48 -0.75 4.32 4.13 1wy6A1 LYS 155 HB2 -0.00 -0.02 0.13 -0.04 1.87 1.94 1wy6A1 LYS 155 HB3 -0.00 -0.13 0.15 -0.04 1.79 1.76 1wy6A1 LYS 155 HG2 -0.00 0.01 -0.00 -0.04 1.46 1.43 1wy6A1 LYS 155 HG3 -0.00 0.19 -0.00 -0.04 1.46 1.60 1wy6A1 LYS 155 HD2 -0.00 -0.13 -0.18 -0.04 1.69 1.33 1wy6A1 LYS 155 HD3 -0.00 -0.16 -0.04 -0.04 1.68 1.44 1wy6A1 LYS 155 HE2 0.00 -0.03 -0.15 -0.04 2.99 2.76 1wy6A1 LYS 155 HE3 0.00 0.40 -0.12 -0.04 2.99 3.22 1wy6A1 GLY 156 H -0.00 0.44 -0.80 -0.55 8.43 7.53 1wy6A1 GLY 156 HA2 -0.00 0.05 0.24 -0.51 4.01 3.79 1wy6A1 GLY 156 HA3 -0.00 0.10 0.69 -0.51 4.01 4.28 1wy6A1 GLU 157 H -0.00 0.71 0.07 -0.55 8.60 8.83 1wy6A1 GLU 157 HA -0.00 0.04 0.59 -0.75 4.29 4.16 1wy6A1 GLU 157 HB2 -0.00 -0.00 -0.00 -0.04 2.09 2.04 1wy6A1 GLU 157 HB3 -0.00 0.04 -0.16 -0.04 1.99 1.83 1wy6A1 GLU 157 HG2 -0.00 0.06 -0.12 -0.04 2.34 2.24 1wy6A1 GLU 157 HG3 -0.00 -0.39 -0.28 -0.04 2.34 1.63 1wy6A1 LYS 158 H -0.00 0.26 0.23 -0.55 8.42 8.35 1wy6A1 LYS 158 HA -0.00 0.14 0.33 -0.75 4.32 4.03 1wy6A1 LYS 158 HB2 -0.00 -0.12 0.19 -0.04 1.87 1.90 1wy6A1 LYS 158 HB3 -0.00 0.04 -0.01 -0.04 1.79 1.78 1wy6A1 LYS 158 HG2 -0.00 0.11 0.17 -0.04 1.46 1.70 1wy6A1 LYS 158 HG3 -0.00 0.01 0.08 -0.04 1.46 1.50 1wy6A1 LYS 158 HD2 -0.00 -0.02 0.02 -0.04 1.69 1.65 1wy6A1 LYS 158 HD3 -0.00 0.02 0.00 -0.04 1.68 1.66 1wy6A1 LYS 158 HE2 -0.00 -0.02 0.03 -0.04 2.99 2.95 1wy6A1 LYS 158 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 1wy6A1 GLU 159 H -0.00 0.14 0.00 -0.55 8.60 8.19 1wy6A1 GLU 159 HA -0.00 0.10 0.39 -0.75 4.29 4.02 1wy6A1 GLU 159 HB2 -0.00 0.02 0.09 -0.04 2.09 2.16 1wy6A1 GLU 159 HB3 -0.00 -0.01 -0.02 -0.04 1.99 1.92 1wy6A1 GLU 159 HG2 -0.00 0.02 -0.04 -0.04 2.34 2.27 1wy6A1 GLU 159 HG3 -0.00 0.01 -0.08 -0.04 2.34 2.22 1wy6A1 ALA 160 H -0.00 0.08 -0.57 -0.55 8.40 7.36 1wy6A1 ALA 160 HA -0.00 0.04 0.38 -0.75 4.34 4.00 1wy6A1 ALA 160 HB3 -0.00 0.09 -0.02 -0.04 1.41 1.43 1wy6A1 CYS 161 H -0.00 0.47 -0.07 -0.55 8.50 8.35 1wy6A1 CYS 161 HA -0.00 0.04 0.46 -0.75 4.58 4.33 1wy6A1 CYS 161 HB2 -0.00 0.15 0.19 -0.04 2.97 3.27 1wy6A1 CYS 161 HB3 -0.00 -0.03 -0.02 -0.04 2.97 2.88 1wy6A1 ASN 162 H -0.00 0.48 -0.09 -0.55 8.53 8.37 1wy6A1 ASN 162 HA -0.00 0.05 0.39 -0.75 4.76 4.45 1wy6A1 ASN 162 HB2 -0.00 0.01 0.12 -0.04 2.88 2.97 1wy6A1 ASN 162 HB3 -0.00 -0.01 -0.03 -0.04 2.79 2.71 1wy6A1 ASN 162 HD21 -0.00 -0.01 -0.02 -0.04 7.03 6.95 1wy6A1 ASN 162 HD22 -0.00 0.01 -0.01 -0.04 7.74 7.70 1wy6A1 ALA 163 H -0.00 0.40 -0.34 -0.55 8.40 7.91 1wy6A1 ALA 163 HA -0.00 0.04 0.45 -0.75 4.34 4.08 1wy6A1 ALA 163 HB3 -0.00 0.01 0.06 -0.04 1.41 1.44 1wy6A1 VAL 164 H -0.00 0.56 -0.10 -0.55 8.24 8.15 1wy6A1 VAL 164 HA -0.00 -0.03 0.39 -0.75 4.13 3.73 1wy6A1 VAL 164 HB -0.00 0.11 0.14 -0.04 2.12 2.33 1wy6A1 VAL 164 HG13 -0.00 -0.02 -0.09 -0.04 0.97 0.82 1wy6A1 VAL 164 HG23 -0.00 0.08 -0.11 -0.04 0.95 0.87 1wy6A1 ASN 165 H -0.00 0.44 -0.31 -0.55 8.53 8.11 1wy6A1 ASN 165 HA -0.00 0.06 0.38 -0.75 4.76 4.45 1wy6A1 ASN 165 HB2 -0.00 0.09 0.08 -0.04 2.88 3.01 1wy6A1 ASN 165 HB3 -0.00 -0.06 0.04 -0.04 2.79 2.72 1wy6A1 ASN 165 HD21 -0.00 -0.09 -0.10 -0.04 7.03 6.80 1wy6A1 ASN 165 HD22 -0.00 -0.06 -0.10 -0.04 7.74 7.54 1wy6A1 THR 166 H -0.00 0.28 -0.49 -0.55 8.28 7.52 1wy6A1 THR 166 HA -0.00 0.06 0.52 -0.75 4.39 4.22 1wy6A1 THR 166 HB -0.00 0.02 0.10 -0.04 4.32 4.40 1wy6A1 THR 166 HG23 -0.00 0.13 -0.06 -0.04 1.22 1.25 1wy6A1 LEU 167 H -0.00 0.40 -0.55 -0.55 8.37 7.67 1wy6A1 LEU 167 HA 0.00 0.20 0.78 -0.75 4.35 4.58 1wy6A1 LEU 167 HB2 0.00 -0.07 0.03 -0.04 1.64 1.56 1wy6A1 LEU 167 HB3 0.00 -0.02 -0.11 -0.04 1.64 1.47 1wy6A1 LEU 167 HG -0.00 0.21 0.11 -0.04 1.64 1.92 1wy6A1 LEU 167 HD13 0.00 -0.02 0.08 -0.04 0.93 0.96 1wy6A1 LEU 167 HD23 0.00 -0.05 -0.05 -0.04 0.89 0.75