============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. PHE 2 1.000 -16.036 2.824 0.686 -99.200 -91.000 PHE 7 1.000 -5.757 3.306 2.438 -99.200 -91.000 TYR 19 0.840 12.473 0.452 7.756 -99.200 -91.000 HIS 20 0.900 10.356 6.537 13.519 -99.200 -91.000 PHE 21 1.000 15.234 -2.044 17.498 -99.200 -91.000 TRP 24 1.040 14.611 6.174 18.709 -99.200 -91.000 TRP6 24 1.020 15.385 8.314 19.365 -99.200 -91.000 PHE 40 1.000 14.413 1.884 25.387 -99.200 -91.000 PHE 69 1.000 16.347 15.891 24.683 -99.200 -91.000 TYR 80 0.840 12.360 7.292 10.204 -99.200 -91.000 TYR 93 0.840 1.782 -3.524 8.486 -99.200 -91.000 PHE 121 1.000 12.571 8.014 1.075 -99.200 -91.000 TYR 131 0.840 -1.783 1.418 -6.824 -99.200 -91.000 PHE 132 1.000 -1.749 6.553 -0.880 -99.200 -91.000 PHE 151 1.000 -7.650 10.156 9.906 -99.200 -91.000 HIS 156 0.900 -12.449 19.694 3.856 -99.200 -91.000 HIS 206 0.900 -9.602 -10.392 8.809 -99.200 -91.000 TYR 207 0.840 -8.178 -2.067 7.475 -99.200 -91.000 PHE 211 1.000 -15.127 -5.922 7.286 -99.200 -91.000 TRP 216 1.040 -20.950 3.889 3.008 -99.200 -91.000 TRP6 216 1.020 -19.701 5.608 4.033 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wheA1 MET 1 HA -0.08 -0.12 0.17 -0.75 4.52 3.73 2wheA1 MET 1 HB2 -0.13 -0.07 0.04 -0.04 2.15 1.95 2wheA1 MET 1 HB3 -0.29 0.07 -0.04 -0.04 2.03 1.73 2wheA1 MET 1 HG2 -0.37 -0.04 0.00 -0.04 2.63 2.17 2wheA1 MET 1 HG3 -0.97 0.19 -0.02 -0.04 2.56 1.72 2wheA1 MET 1 HE3 -0.26 -0.00 -0.03 -0.04 2.10 1.77 2wheA1 PHE 2 H -1.32 -0.03 0.05 -0.55 8.34 6.49 2wheA1 PHE 2 HA -1.00 0.13 0.52 -0.75 4.62 3.51 2wheA1 PHE 2 HB2 -0.92 0.04 0.07 -0.04 3.15 2.30 2wheA1 PHE 2 HB3 -2.98 -0.01 -0.01 -0.04 3.06 0.02 2wheA1 PHE 2 HD2 -0.58 0.02 -0.16 -0.04 7.28 6.52 2wheA1 PHE 2 HE2 -0.14 -0.04 -0.29 -0.04 7.38 6.87 2wheA1 PHE 2 HZ -0.11 -0.07 -0.10 -0.04 7.32 7.00 2wheA1 LYS 3 H -0.16 0.71 0.42 -0.55 8.42 8.84 2wheA1 LYS 3 HA -0.18 0.21 0.80 -0.75 4.32 4.39 2wheA1 LYS 3 HB2 -0.03 -0.03 0.11 -0.04 1.87 1.88 2wheA1 LYS 3 HB3 -0.04 -0.02 0.14 -0.04 1.79 1.83 2wheA1 LYS 3 HG2 -0.08 0.11 0.04 -0.04 1.46 1.49 2wheA1 LYS 3 HG3 -0.02 -0.09 0.05 -0.04 1.46 1.36 2wheA1 LYS 3 HD2 -0.07 -0.05 0.04 -0.04 1.69 1.57 2wheA1 LYS 3 HD3 -0.16 0.13 -0.21 -0.04 1.68 1.40 2wheA1 LYS 3 HE2 -0.03 -0.11 0.01 -0.04 2.99 2.82 2wheA1 LYS 3 HE3 -0.07 -0.04 -0.01 -0.04 2.99 2.83 2wheA1 ALA 4 H 0.04 0.28 0.22 -0.55 8.40 8.39 2wheA1 ALA 4 HA 0.04 0.29 0.78 -0.75 4.34 4.70 2wheA1 ALA 4 HB3 0.04 -0.01 -0.22 -0.04 1.41 1.18 2wheA1 VAL 5 H 0.05 0.69 0.24 -0.55 8.24 8.67 2wheA1 VAL 5 HA -0.16 0.26 0.94 -0.75 4.13 4.41 2wheA1 VAL 5 HB -0.01 -0.00 0.10 -0.04 2.12 2.16 2wheA1 VAL 5 HG13 -0.73 -0.02 -0.18 -0.04 0.97 -0.01 2wheA1 VAL 5 HG23 -0.09 0.00 -0.18 -0.04 0.95 0.64 2wheA1 LEU 6 H -0.11 0.79 0.33 -0.55 8.37 8.83 2wheA1 LEU 6 HA 0.18 0.20 0.78 -0.75 4.35 4.75 2wheA1 LEU 6 HB2 0.31 -0.09 0.09 -0.04 1.64 1.91 2wheA1 LEU 6 HB3 0.25 -0.05 -0.10 -0.04 1.64 1.70 2wheA1 LEU 6 HG 0.06 0.12 -0.23 -0.04 1.64 1.55 2wheA1 LEU 6 HD13 0.19 0.00 -0.15 -0.04 0.93 0.93 2wheA1 LEU 6 HD23 0.10 0.00 -0.46 -0.04 0.89 0.49 2wheA1 PHE 7 H 0.44 0.74 0.37 -0.55 8.34 9.34 2wheA1 PHE 7 HA 0.09 0.10 0.75 -0.75 4.62 4.81 2wheA1 PHE 7 HB2 0.24 -0.02 0.12 -0.04 3.15 3.44 2wheA1 PHE 7 HB3 0.13 0.15 -0.07 -0.04 3.06 3.23 2wheA1 PHE 7 HD2 0.04 0.07 -0.06 -0.04 7.28 7.29 2wheA1 PHE 7 HE2 -0.08 0.05 -0.07 -0.04 7.38 7.24 2wheA1 PHE 7 HZ -0.08 0.02 -0.14 -0.04 7.32 7.08 2wheA1 ASP 8 H 0.23 0.56 0.29 -0.55 8.40 8.93 2wheA1 ASP 8 HA 0.10 0.11 0.64 -0.75 4.63 4.73 2wheA1 ASP 8 HB2 0.22 0.10 0.20 -0.04 2.71 3.19 2wheA1 ASP 8 HB3 0.16 0.02 -0.02 -0.04 2.70 2.82 2wheA1 LEU 9 H 0.06 -0.01 0.10 -0.55 8.37 7.98 2wheA1 LEU 9 HA 0.04 0.21 0.68 -0.75 4.35 4.53 2wheA1 LEU 9 HB2 -0.00 0.08 0.05 -0.04 1.64 1.71 2wheA1 LEU 9 HB3 0.03 -0.21 0.22 -0.04 1.64 1.63 2wheA1 LEU 9 HG -0.01 -0.04 -0.22 -0.04 1.64 1.32 2wheA1 LEU 9 HD13 -0.08 0.04 -0.10 -0.04 0.93 0.75 2wheA1 LEU 9 HD23 -0.00 -0.00 -0.06 -0.04 0.89 0.78 2wheA1 ASP 10 H 0.05 0.02 0.15 -0.55 8.40 8.08 2wheA1 ASP 10 HA 0.00 0.17 0.52 -0.75 4.63 4.57 2wheA1 ASP 10 HB2 0.09 -0.03 0.17 -0.04 2.71 2.90 2wheA1 ASP 10 HB3 0.07 0.03 0.18 -0.04 2.70 2.94 2wheA1 GLY 11 H -0.07 0.60 0.43 -0.55 8.43 8.85 2wheA1 GLY 11 HA2 0.20 0.02 0.36 -0.51 4.01 4.07 2wheA1 GLY 11 HA3 0.13 0.06 0.49 -0.51 4.01 4.17 2wheA1 VAL 12 H 0.02 0.22 -0.43 -0.55 8.24 7.50 2wheA1 VAL 12 HA 0.31 0.17 0.77 -0.75 4.13 4.63 2wheA1 VAL 12 HB 0.20 0.12 -0.10 -0.04 2.12 2.29 2wheA1 VAL 12 HG13 0.33 0.01 -0.16 -0.04 0.97 1.10 2wheA1 VAL 12 HG23 0.20 0.04 -0.37 -0.04 0.95 0.78 2wheA1 ILE 13 H 0.05 0.39 0.24 -0.55 8.25 8.37 2wheA1 ILE 13 HA 0.08 0.13 0.67 -0.75 4.18 4.31 2wheA1 ILE 13 HB -0.01 -0.10 0.15 -0.04 1.89 1.89 2wheA1 ILE 13 HG12 0.01 0.03 -0.03 -0.04 1.49 1.45 2wheA1 ILE 13 HG13 0.21 0.09 0.03 -0.04 1.21 1.50 2wheA1 ILE 13 HG23 -0.03 -0.00 -0.14 -0.04 0.93 0.71 2wheA1 ILE 13 HD13 0.04 -0.02 -0.10 -0.04 0.88 0.75 2wheA1 THR 14 H -0.28 0.32 0.15 -0.55 8.28 7.93 2wheA1 THR 14 HA -0.55 0.34 0.59 -0.75 4.39 4.02 2wheA1 THR 14 HB -0.09 0.12 -0.38 -0.04 4.32 3.93 2wheA1 THR 14 HG23 -0.05 -0.06 -0.34 -0.04 1.22 0.73 2wheA1 ASP 15 H -0.00 0.41 0.14 -0.55 8.40 8.40 2wheA1 ASP 15 HA 0.06 -0.07 0.87 -0.75 4.63 4.73 2wheA1 ASP 15 HB2 0.35 0.10 0.08 -0.04 2.71 3.20 2wheA1 ASP 15 HB3 0.27 0.15 0.18 -0.04 2.70 3.27 2wheA1 THR 16 H 0.15 0.10 0.15 -0.55 8.28 8.12 2wheA1 THR 16 HA 0.30 0.28 0.77 -0.75 4.39 4.99 2wheA1 THR 16 HB 0.28 0.06 0.06 -0.04 4.32 4.67 2wheA1 THR 16 HG23 0.09 0.02 -0.13 -0.04 1.22 1.16 2wheA1 ALA 17 H 0.22 0.04 0.09 -0.55 8.40 8.20 2wheA1 ALA 17 HA 0.41 0.10 0.31 -0.75 4.34 4.41 2wheA1 ALA 17 HB3 0.15 0.05 0.09 -0.04 1.41 1.66 2wheA1 GLU 18 H 0.20 0.07 -0.46 -0.55 8.60 7.87 2wheA1 GLU 18 HA 0.21 0.08 0.37 -0.75 4.29 4.19 2wheA1 GLU 18 HB2 0.06 -0.00 0.02 -0.04 2.09 2.13 2wheA1 GLU 18 HB3 -0.08 0.07 -0.06 -0.04 1.99 1.89 2wheA1 GLU 18 HG2 -0.17 0.07 -0.07 -0.04 2.34 2.13 2wheA1 GLU 18 HG3 -0.26 0.01 -0.25 -0.04 2.34 1.79 2wheA1 TYR 19 H 0.33 0.26 -0.24 -0.55 8.29 8.08 2wheA1 TYR 19 HA 0.05 0.13 0.62 -0.75 4.56 4.61 2wheA1 TYR 19 HB2 0.05 0.03 0.11 -0.04 3.06 3.21 2wheA1 TYR 19 HB3 -0.17 0.04 -0.01 -0.04 2.98 2.80 2wheA1 TYR 19 HD2 -0.01 -0.02 -0.05 -0.04 7.15 7.04 2wheA1 TYR 19 HE2 0.01 0.08 -0.05 -0.04 6.85 6.85 2wheA1 HIS 20 H 0.34 0.36 -0.12 -0.55 8.41 8.45 2wheA1 HIS 20 HA 0.08 0.04 0.47 -0.75 4.63 4.46 2wheA1 HIS 20 HB2 0.21 0.11 0.16 -0.04 3.26 3.70 2wheA1 HIS 20 HB3 0.21 0.03 -0.01 -0.04 3.20 3.39 2wheA1 HIS 20 HD2 0.12 -0.11 -0.37 -0.04 6.97 6.57 2wheA1 HIS 20 HE1 -0.72 -0.02 -0.02 -0.04 7.75 6.94 2wheA1 PHE 21 H 0.44 0.48 -0.18 -0.55 8.34 8.54 2wheA1 PHE 21 HA 0.35 0.02 0.44 -0.75 4.62 4.68 2wheA1 PHE 21 HB2 0.17 0.00 0.07 -0.04 3.15 3.35 2wheA1 PHE 21 HB3 0.10 0.16 0.15 -0.04 3.06 3.43 2wheA1 PHE 21 HD2 0.13 0.01 -0.03 -0.04 7.28 7.35 2wheA1 PHE 21 HE2 0.09 0.05 -0.25 -0.04 7.38 7.23 2wheA1 PHE 21 HZ 0.06 -0.06 -0.11 -0.04 7.32 7.17 2wheA1 ARG 22 H 0.03 0.41 -0.19 -0.55 8.46 8.15 2wheA1 ARG 22 HA -0.41 0.02 0.34 -0.75 4.34 3.53 2wheA1 ARG 22 HB2 -0.03 0.09 0.15 -0.04 1.90 2.06 2wheA1 ARG 22 HB3 -0.09 0.00 -0.01 -0.04 1.80 1.66 2wheA1 ARG 22 HG2 -0.18 -0.03 0.04 -0.04 1.67 1.46 2wheA1 ARG 22 HG3 -0.14 0.08 0.10 -0.04 1.67 1.67 2wheA1 ARG 22 HD2 -0.11 -0.01 0.03 -0.04 3.22 3.08 2wheA1 ARG 22 HD3 -0.07 0.02 0.01 -0.04 3.22 3.14 2wheA1 ALA 23 H 0.02 0.44 -0.31 -0.55 8.40 8.00 2wheA1 ALA 23 HA -0.07 0.04 0.41 -0.75 4.34 3.97 2wheA1 ALA 23 HB3 -0.13 0.04 0.05 -0.04 1.41 1.33 2wheA1 TRP 24 H 0.11 0.54 -0.12 -0.55 7.97 7.96 2wheA1 TRP 24 HA 0.05 0.01 0.38 -0.75 4.62 4.30 2wheA1 TRP 24 HB2 0.19 0.09 0.12 -0.04 3.23 3.60 2wheA1 TRP 24 HB3 0.15 -0.03 -0.05 -0.04 3.23 3.25 2wheA1 TRP 24 HD1 0.20 -0.03 -0.24 -0.04 7.22 7.11 2wheA1 TRP 24 HE1 0.03 -0.03 -0.06 -0.04 10.20 10.09 2wheA1 TRP 24 HE3 0.03 -0.01 -0.00 -0.04 7.59 7.57 2wheA1 TRP 24 HZ2 -0.01 -0.06 0.05 -0.04 7.44 7.37 2wheA1 TRP 24 HZ3 -0.05 0.01 -0.06 -0.04 7.13 6.99 2wheA1 TRP 24 HH2 -0.05 0.02 0.03 -0.04 7.19 7.15 2wheA1 LYS 25 H 0.08 0.62 -0.08 -0.55 8.42 8.49 2wheA1 LYS 25 HA 0.07 0.01 0.45 -0.75 4.32 4.09 2wheA1 LYS 25 HB2 -0.36 0.07 0.10 -0.04 1.87 1.64 2wheA1 LYS 25 HB3 -0.23 0.07 0.12 -0.04 1.79 1.72 2wheA1 LYS 25 HG2 -0.08 -0.03 -0.05 -0.04 1.46 1.26 2wheA1 LYS 25 HG3 -0.01 0.04 0.12 -0.04 1.46 1.57 2wheA1 LYS 25 HD2 -0.03 -0.06 0.03 -0.04 1.69 1.59 2wheA1 LYS 25 HD3 -0.19 0.02 0.02 -0.04 1.68 1.49 2wheA1 LYS 25 HE2 -0.75 0.03 -0.06 -0.04 2.99 2.17 2wheA1 LYS 25 HE3 -0.23 0.02 -0.02 -0.04 2.99 2.72 2wheA1 ALA 26 H -0.03 0.51 -0.23 -0.55 8.40 8.10 2wheA1 ALA 26 HA -0.02 0.01 0.42 -0.75 4.34 4.00 2wheA1 ALA 26 HB3 -0.04 0.03 0.12 -0.04 1.41 1.48 2wheA1 LEU 27 H 0.04 0.47 -0.14 -0.55 8.37 8.20 2wheA1 LEU 27 HA 0.02 0.01 0.43 -0.75 4.35 4.06 2wheA1 LEU 27 HB2 0.02 0.02 0.09 -0.04 1.64 1.72 2wheA1 LEU 27 HB3 0.21 0.08 0.15 -0.04 1.64 2.04 2wheA1 LEU 27 HG 0.10 -0.00 -0.18 -0.04 1.64 1.52 2wheA1 LEU 27 HD13 0.01 -0.02 0.00 -0.04 0.93 0.88 2wheA1 LEU 27 HD23 0.22 -0.03 -0.04 -0.04 0.89 1.00 2wheA1 ALA 28 H 0.11 0.71 -0.08 -0.55 8.40 8.59 2wheA1 ALA 28 HA 0.04 -0.02 0.32 -0.75 4.34 3.93 2wheA1 ALA 28 HB3 0.03 0.04 0.09 -0.04 1.41 1.53 2wheA1 GLU 29 H 0.02 0.57 -0.13 -0.55 8.60 8.51 2wheA1 GLU 29 HA 0.00 0.01 0.45 -0.75 4.29 4.00 2wheA1 GLU 29 HB2 -0.00 0.12 0.18 -0.04 2.09 2.34 2wheA1 GLU 29 HB3 -0.00 -0.05 0.04 -0.04 1.99 1.93 2wheA1 GLU 29 HG2 -0.00 -0.07 0.04 -0.04 2.34 2.27 2wheA1 GLU 29 HG3 0.00 0.10 0.11 -0.04 2.34 2.51 2wheA1 GLU 30 H 0.01 0.48 -0.19 -0.55 8.60 8.36 2wheA1 GLU 30 HA 0.00 0.00 0.37 -0.75 4.29 3.91 2wheA1 GLU 30 HB2 -0.00 -0.02 0.12 -0.04 2.09 2.15 2wheA1 GLU 30 HB3 0.01 0.10 0.19 -0.04 1.99 2.25 2wheA1 GLU 30 HG2 0.00 0.01 -0.24 -0.04 2.34 2.07 2wheA1 GLU 30 HG3 -0.00 -0.04 0.05 -0.04 2.34 2.31 2wheA1 ILE 31 H 0.02 0.44 -0.20 -0.55 8.25 7.96 2wheA1 ILE 31 HA 0.01 0.15 0.79 -0.75 4.18 4.38 2wheA1 ILE 31 HB 0.02 -0.05 0.12 -0.04 1.89 1.93 2wheA1 ILE 31 HG12 0.03 0.21 0.04 -0.04 1.49 1.72 2wheA1 ILE 31 HG13 0.01 0.00 -0.19 -0.04 1.21 1.00 2wheA1 ILE 31 HG23 0.02 -0.01 -0.06 -0.04 0.93 0.84 2wheA1 ILE 31 HD13 0.03 -0.04 -0.10 -0.04 0.88 0.73 2wheA1 GLY 32 H 0.00 0.31 -0.34 -0.55 8.43 7.86 2wheA1 GLY 32 HA2 -0.00 0.02 0.23 -0.51 4.01 3.75 2wheA1 GLY 32 HA3 -0.00 0.01 0.31 -0.51 4.01 3.82 2wheA1 ILE 33 H -0.00 0.65 0.02 -0.55 8.25 8.36 2wheA1 ILE 33 HA -0.02 0.16 0.86 -0.75 4.18 4.43 2wheA1 ILE 33 HB -0.02 -0.10 0.03 -0.04 1.89 1.76 2wheA1 ILE 33 HG12 -0.02 0.04 -0.10 -0.04 1.49 1.37 2wheA1 ILE 33 HG13 -0.00 0.06 -0.35 -0.04 1.21 0.88 2wheA1 ILE 33 HG23 -0.08 0.04 -0.16 -0.04 0.93 0.69 2wheA1 ILE 33 HD13 -0.01 0.01 -0.15 -0.04 0.88 0.69 2wheA1 ASN 34 H -0.03 0.19 0.09 -0.55 8.53 8.24 2wheA1 ASN 34 HA -0.03 0.07 0.69 -0.75 4.76 4.74 2wheA1 ASN 34 HB2 -0.03 0.06 0.05 -0.04 2.88 2.92 2wheA1 ASN 34 HB3 -0.02 -0.06 0.03 -0.04 2.79 2.69 2wheA1 ASN 34 HD21 -0.01 0.01 -0.01 -0.04 7.03 6.99 2wheA1 ASN 34 HD22 -0.01 -0.01 0.00 -0.04 7.74 7.69 2wheA1 GLY 35 H -0.03 0.12 0.07 -0.55 8.43 8.04 2wheA1 GLY 35 HA2 -0.04 -0.03 0.24 -0.51 4.01 3.67 2wheA1 GLY 35 HA3 -0.12 0.24 0.41 -0.51 4.01 4.03 2wheA1 VAL 36 H -0.09 0.21 -0.24 -0.55 8.24 7.57 2wheA1 VAL 36 HA -0.26 0.09 0.59 -0.75 4.13 3.79 2wheA1 VAL 36 HB 0.04 0.03 0.11 -0.04 2.12 2.25 2wheA1 VAL 36 HG13 0.34 -0.02 -0.19 -0.04 0.97 1.06 2wheA1 VAL 36 HG23 -0.26 0.04 -0.16 -0.04 0.95 0.53 2wheA1 ASP 37 H 0.14 0.31 0.08 -0.55 8.40 8.39 2wheA1 ASP 37 HA 0.37 0.31 0.83 -0.75 4.63 5.38 2wheA1 ASP 37 HB2 0.11 -0.06 0.16 -0.04 2.71 2.87 2wheA1 ASP 37 HB3 0.10 0.09 -0.10 -0.04 2.70 2.75 2wheA1 ARG 38 H 0.03 0.23 0.14 -0.55 8.46 8.31 2wheA1 ARG 38 HA -0.94 0.13 0.18 -0.75 4.34 2.96 2wheA1 ARG 38 HB2 -0.14 0.08 0.10 -0.04 1.90 1.89 2wheA1 ARG 38 HB3 -0.07 -0.00 0.13 -0.04 1.80 1.81 2wheA1 ARG 38 HG2 -0.13 -0.00 -0.20 -0.04 1.67 1.31 2wheA1 ARG 38 HG3 -0.28 -0.01 0.03 -0.04 1.67 1.37 2wheA1 ARG 38 HD2 -0.03 0.02 -0.01 -0.04 3.22 3.16 2wheA1 ARG 38 HD3 -0.05 0.02 -0.02 -0.04 3.22 3.13 2wheA1 GLN 39 H -0.02 0.05 -0.14 -0.55 8.47 7.81 2wheA1 GLN 39 HA -0.05 0.00 0.45 -0.75 4.36 4.00 2wheA1 GLN 39 HB2 0.04 -0.04 0.06 -0.04 2.15 2.16 2wheA1 GLN 39 HB3 0.00 0.00 -0.01 -0.04 2.02 1.97 2wheA1 GLN 39 HG2 0.00 0.00 0.06 -0.04 2.40 2.42 2wheA1 GLN 39 HG3 0.01 0.08 0.02 -0.04 2.39 2.45 2wheA1 GLN 39 HE21 -0.02 0.05 -0.05 -0.04 6.97 6.91 2wheA1 GLN 39 HE22 -0.02 0.00 -0.05 -0.04 7.69 7.57 2wheA1 PHE 40 H 0.15 0.05 -0.16 -0.55 8.34 7.83 2wheA1 PHE 40 HA -0.04 0.10 0.49 -0.75 4.62 4.42 2wheA1 PHE 40 HB2 -0.01 0.11 0.20 -0.04 3.15 3.41 2wheA1 PHE 40 HB3 0.01 -0.06 0.21 -0.04 3.06 3.18 2wheA1 PHE 40 HD2 -0.01 -0.01 -0.13 -0.04 7.28 7.09 2wheA1 PHE 40 HE2 -0.13 0.03 -0.14 -0.04 7.38 7.11 2wheA1 PHE 40 HZ -0.16 -0.04 -0.40 -0.04 7.32 6.68 2wheA1 ASN 41 H -0.03 0.45 -0.35 -0.55 8.53 8.05 2wheA1 ASN 41 HA -0.07 0.05 0.25 -0.75 4.76 4.24 2wheA1 ASN 41 HB2 -0.16 0.05 -0.00 -0.04 2.88 2.73 2wheA1 ASN 41 HB3 -0.43 0.11 0.05 -0.04 2.79 2.48 2wheA1 ASN 41 HD21 0.41 -0.03 -0.09 -0.04 7.03 7.28 2wheA1 ASN 41 HD22 0.38 0.05 -0.04 -0.04 7.74 8.08 2wheA1 GLU 42 H -0.13 0.35 -0.40 -0.55 8.60 7.87 2wheA1 GLU 42 HA -0.08 -0.02 0.54 -0.75 4.29 3.97 2wheA1 GLU 42 HB2 -0.09 0.19 0.13 -0.04 2.09 2.28 2wheA1 GLU 42 HB3 -0.07 -0.03 0.07 -0.04 1.99 1.92 2wheA1 GLU 42 HG2 -0.06 -0.06 0.07 -0.04 2.34 2.24 2wheA1 GLU 42 HG3 -0.09 0.12 0.16 -0.04 2.34 2.49 2wheA1 GLN 43 H -0.27 0.49 -0.18 -0.55 8.47 7.96 2wheA1 GLN 43 HA -0.16 0.06 0.50 -0.75 4.36 4.00 2wheA1 GLN 43 HB2 -0.67 0.15 0.04 -0.04 2.15 1.62 2wheA1 GLN 43 HB3 -0.29 -0.04 0.11 -0.04 2.02 1.76 2wheA1 GLN 43 HG2 -0.23 0.02 0.12 -0.04 2.40 2.27 2wheA1 GLN 43 HG3 -0.22 -0.02 0.05 -0.04 2.39 2.16 2wheA1 GLN 43 HE21 -0.07 -0.01 0.01 -0.04 6.97 6.86 2wheA1 GLN 43 HE22 -0.12 0.01 0.06 -0.04 7.69 7.59 2wheA1 LEU 44 H -0.20 0.36 -0.69 -0.55 8.37 7.30 2wheA1 LEU 44 HA -0.16 0.18 0.85 -0.75 4.35 4.48 2wheA1 LEU 44 HB2 -0.04 0.12 0.04 -0.04 1.64 1.72 2wheA1 LEU 44 HB3 -0.06 -0.09 0.09 -0.04 1.64 1.54 2wheA1 LEU 44 HG -0.45 0.08 -0.16 -0.04 1.64 1.07 2wheA1 LEU 44 HD13 -0.27 -0.02 -0.09 -0.04 0.93 0.50 2wheA1 LEU 44 HD23 -0.36 0.03 -0.18 -0.04 0.89 0.34 2wheA1 LYS 45 H -0.07 0.39 -0.13 -0.55 8.42 8.06 2wheA1 LYS 45 HA -0.00 -0.08 0.60 -0.75 4.32 4.08 2wheA1 LYS 45 HB2 -0.01 0.03 0.19 -0.04 1.87 2.04 2wheA1 LYS 45 HB3 -0.02 0.09 0.14 -0.04 1.79 1.97 2wheA1 LYS 45 HG2 0.02 -0.02 -0.06 -0.04 1.46 1.35 2wheA1 LYS 45 HG3 0.03 -0.11 0.08 -0.04 1.46 1.42 2wheA1 LYS 45 HD2 0.01 0.01 0.05 -0.04 1.69 1.73 2wheA1 LYS 45 HD3 0.01 0.05 0.02 -0.04 1.68 1.72 2wheA1 LYS 45 HE2 0.04 0.02 0.01 -0.04 2.99 3.02 2wheA1 LYS 45 HE3 0.05 -0.11 0.02 -0.04 2.99 2.92 2wheA1 GLY 46 H -0.01 0.06 0.22 -0.55 8.43 8.16 2wheA1 GLY 46 HA2 0.00 -0.08 0.32 -0.51 4.01 3.74 2wheA1 GLY 46 HA3 -0.01 0.12 0.50 -0.51 4.01 4.12 2wheA1 VAL 47 H -0.03 0.41 -0.23 -0.55 8.24 7.84 2wheA1 VAL 47 HA -0.02 0.11 0.69 -0.75 4.13 4.16 2wheA1 VAL 47 HB -0.06 0.08 0.03 -0.04 2.12 2.12 2wheA1 VAL 47 HG13 -0.05 0.03 -0.16 -0.04 0.97 0.75 2wheA1 VAL 47 HG23 -0.07 0.11 -0.28 -0.04 0.95 0.66 2wheA1 SER 48 H 0.01 0.13 0.16 -0.55 8.46 8.21 2wheA1 SER 48 HA 0.02 0.11 0.36 -0.75 4.49 4.24 2wheA1 SER 48 HB2 0.05 -0.04 0.17 -0.04 3.95 4.09 2wheA1 SER 48 HB3 0.03 0.16 0.16 -0.04 3.93 4.23 2wheA1 ARG 49 H 0.08 0.18 0.19 -0.55 8.46 8.35 2wheA1 ARG 49 HA 0.38 0.16 0.44 -0.75 4.34 4.56 2wheA1 ARG 49 HB2 0.08 0.04 0.15 -0.04 1.90 2.13 2wheA1 ARG 49 HB3 0.11 -0.03 0.16 -0.04 1.80 2.00 2wheA1 ARG 49 HG2 0.21 -0.02 -0.15 -0.04 1.67 1.67 2wheA1 ARG 49 HG3 0.18 0.03 0.06 -0.04 1.67 1.90 2wheA1 ARG 49 HD2 0.04 -0.01 -0.04 -0.04 3.22 3.17 2wheA1 ARG 49 HD3 -0.04 0.19 0.03 -0.04 3.22 3.36 2wheA1 GLU 50 H 0.13 0.06 -0.10 -0.55 8.60 8.15 2wheA1 GLU 50 HA 0.26 0.13 0.36 -0.75 4.29 4.29 2wheA1 GLU 50 HB2 0.14 -0.04 0.10 -0.04 2.09 2.26 2wheA1 GLU 50 HB3 0.27 0.08 0.01 -0.04 1.99 2.31 2wheA1 GLU 50 HG2 0.20 0.07 0.01 -0.04 2.34 2.58 2wheA1 GLU 50 HG3 0.39 0.05 -0.01 -0.04 2.34 2.73 2wheA1 ASP 51 H 0.08 -0.00 -0.20 -0.55 8.40 7.73 2wheA1 ASP 51 HA 0.06 0.09 0.35 -0.75 4.63 4.38 2wheA1 ASP 51 HB2 0.01 -0.06 0.07 -0.04 2.71 2.69 2wheA1 ASP 51 HB3 -0.01 0.10 -0.01 -0.04 2.70 2.74 2wheA1 SER 52 H -0.01 0.55 -0.33 -0.55 8.46 8.13 2wheA1 SER 52 HA -0.26 0.06 0.39 -0.75 4.49 3.93 2wheA1 SER 52 HB2 -0.06 0.05 0.11 -0.04 3.95 4.00 2wheA1 SER 52 HB3 -0.90 -0.06 -0.03 -0.04 3.93 2.90 2wheA1 LEU 53 H -0.11 0.54 -0.11 -0.55 8.37 8.16 2wheA1 LEU 53 HA -0.47 0.01 0.38 -0.75 4.35 3.52 2wheA1 LEU 53 HB2 0.12 -0.00 0.08 -0.04 1.64 1.81 2wheA1 LEU 53 HB3 -0.17 0.09 0.16 -0.04 1.64 1.67 2wheA1 LEU 53 HG -0.36 0.00 -0.26 -0.04 1.64 0.98 2wheA1 LEU 53 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.87 2wheA1 LEU 53 HD23 -1.04 -0.03 -0.03 -0.04 0.89 -0.26 2wheA1 GLN 54 H 0.12 0.52 -0.18 -0.55 8.47 8.39 2wheA1 GLN 54 HA 0.19 0.01 0.46 -0.75 4.36 4.26 2wheA1 GLN 54 HB2 0.21 -0.01 0.11 -0.04 2.15 2.42 2wheA1 GLN 54 HB3 0.07 0.13 0.11 -0.04 2.02 2.29 2wheA1 GLN 54 HG2 0.03 -0.02 -0.02 -0.04 2.40 2.35 2wheA1 GLN 54 HG3 0.05 0.01 -0.12 -0.04 2.39 2.29 2wheA1 GLN 54 HE21 0.08 0.07 0.02 -0.04 6.97 7.09 2wheA1 GLN 54 HE22 0.06 -0.03 0.03 -0.04 7.69 7.70 2wheA1 LYS 55 H -0.05 0.45 -0.27 -0.55 8.42 7.99 2wheA1 LYS 55 HA 0.04 0.01 0.34 -0.75 4.32 3.95 2wheA1 LYS 55 HB2 -0.08 0.11 0.14 -0.04 1.87 2.00 2wheA1 LYS 55 HB3 0.06 -0.05 0.01 -0.04 1.79 1.77 2wheA1 LYS 55 HG2 -0.03 -0.05 0.00 -0.04 1.46 1.34 2wheA1 LYS 55 HG3 -0.05 0.20 0.06 -0.04 1.46 1.62 2wheA1 LYS 55 HD2 -0.19 -0.02 -0.07 -0.04 1.69 1.36 2wheA1 LYS 55 HD3 -0.18 -0.02 -0.03 -0.04 1.68 1.41 2wheA1 LYS 55 HE2 -0.07 -0.08 -0.08 -0.04 2.99 2.72 2wheA1 LYS 55 HE3 -0.10 0.11 -0.01 -0.04 2.99 2.95 2wheA1 ILE 56 H -0.09 0.43 -0.19 -0.55 8.25 7.84 2wheA1 ILE 56 HA -0.14 0.02 0.42 -0.75 4.18 3.73 2wheA1 ILE 56 HB -0.15 0.09 0.13 -0.04 1.89 1.91 2wheA1 ILE 56 HG12 -0.12 -0.05 -0.08 -0.04 1.49 1.20 2wheA1 ILE 56 HG13 -0.23 0.15 -0.00 -0.04 1.21 1.08 2wheA1 ILE 56 HG23 -0.04 -0.01 -0.16 -0.04 0.93 0.69 2wheA1 ILE 56 HD13 -0.39 -0.02 -0.08 -0.04 0.88 0.35 2wheA1 LEU 57 H -0.01 0.63 -0.03 -0.55 8.37 8.42 2wheA1 LEU 57 HA 0.01 0.02 0.40 -0.75 4.35 4.02 2wheA1 LEU 57 HB2 0.08 0.09 0.13 -0.04 1.64 1.89 2wheA1 LEU 57 HB3 0.06 0.15 0.01 -0.04 1.64 1.82 2wheA1 LEU 57 HG 0.02 0.09 -0.01 -0.04 1.64 1.71 2wheA1 LEU 57 HD13 0.21 -0.04 -0.11 -0.04 0.93 0.96 2wheA1 LEU 57 HD23 0.04 -0.02 -0.12 -0.04 0.89 0.75 2wheA1 ASP 58 H 0.02 0.47 -0.35 -0.55 8.40 8.00 2wheA1 ASP 58 HA 0.02 -0.03 0.38 -0.75 4.63 4.23 2wheA1 ASP 58 HB2 0.04 0.16 0.15 -0.04 2.71 3.02 2wheA1 ASP 58 HB3 0.03 -0.06 0.05 -0.04 2.70 2.67 2wheA1 LEU 59 H -0.03 0.40 -0.31 -0.55 8.37 7.89 2wheA1 LEU 59 HA -0.03 -0.03 0.44 -0.75 4.35 3.98 2wheA1 LEU 59 HB2 -0.13 0.26 0.11 -0.04 1.64 1.84 2wheA1 LEU 59 HB3 -0.12 0.02 0.06 -0.04 1.64 1.56 2wheA1 LEU 59 HG -0.20 0.14 0.08 -0.04 1.64 1.63 2wheA1 LEU 59 HD13 -0.80 -0.01 -0.13 -0.04 0.93 -0.04 2wheA1 LEU 59 HD23 -0.11 -0.04 0.03 -0.04 0.89 0.74 2wheA1 ALA 60 H -0.02 0.42 -0.43 -0.55 8.40 7.82 2wheA1 ALA 60 HA -0.01 0.16 0.86 -0.75 4.34 4.60 2wheA1 ALA 60 HB3 -0.01 -0.01 0.07 -0.04 1.41 1.41 2wheA1 ASP 61 H 0.00 0.51 -0.18 -0.55 8.40 8.18 2wheA1 ASP 61 HA 0.01 -0.02 0.30 -0.75 4.63 4.17 2wheA1 ASP 61 HB2 0.00 -0.01 -0.08 -0.04 2.71 2.59 2wheA1 ASP 61 HB3 0.00 0.06 0.11 -0.04 2.70 2.84 2wheA1 LYS 62 H 0.02 0.51 -0.18 -0.55 8.42 8.21 2wheA1 LYS 62 HA 0.02 0.10 0.39 -0.75 4.32 4.07 2wheA1 LYS 62 HB2 0.01 0.08 -0.06 -0.04 1.87 1.87 2wheA1 LYS 62 HB3 0.02 -0.08 0.04 -0.04 1.79 1.74 2wheA1 LYS 62 HG2 0.04 -0.06 -0.30 -0.04 1.46 1.09 2wheA1 LYS 62 HG3 0.02 0.02 0.01 -0.04 1.46 1.47 2wheA1 LYS 62 HD2 0.01 0.07 -0.04 -0.04 1.69 1.69 2wheA1 LYS 62 HD3 0.02 -0.09 -0.09 -0.04 1.68 1.48 2wheA1 LYS 62 HE2 0.02 0.00 -0.00 -0.04 2.99 2.97 2wheA1 LYS 62 HE3 0.01 0.10 -0.00 -0.04 2.99 3.06 2wheA1 LYS 63 H 0.03 0.24 0.19 -0.55 8.42 8.32 2wheA1 LYS 63 HA 0.04 0.10 0.73 -0.75 4.32 4.44 2wheA1 LYS 63 HB2 0.02 -0.02 0.10 -0.04 1.87 1.93 2wheA1 LYS 63 HB3 0.02 -0.01 0.06 -0.04 1.79 1.81 2wheA1 LYS 63 HG2 0.02 0.12 -0.04 -0.04 1.46 1.52 2wheA1 LYS 63 HG3 0.01 -0.02 -0.02 -0.04 1.46 1.39 2wheA1 LYS 63 HD2 0.01 -0.06 -0.08 -0.04 1.69 1.53 2wheA1 LYS 63 HD3 0.02 0.14 -0.54 -0.04 1.68 1.27 2wheA1 LYS 63 HE2 0.01 0.19 -0.17 -0.04 2.99 2.98 2wheA1 LYS 63 HE3 0.01 -0.06 -0.08 -0.04 2.99 2.82 2wheA1 VAL 64 H 0.08 0.22 0.13 -0.55 8.24 8.12 2wheA1 VAL 64 HA 0.05 0.20 0.73 -0.75 4.13 4.36 2wheA1 VAL 64 HB 0.09 -0.11 0.08 -0.04 2.12 2.14 2wheA1 VAL 64 HG13 0.07 0.04 -0.28 -0.04 0.97 0.76 2wheA1 VAL 64 HG23 0.22 0.04 -0.15 -0.04 0.95 1.02 2wheA1 SER 65 H 0.05 0.13 0.13 -0.55 8.46 8.23 2wheA1 SER 65 HA 0.03 0.19 0.61 -0.75 4.49 4.57 2wheA1 SER 65 HB2 0.03 0.01 0.17 -0.04 3.95 4.12 2wheA1 SER 65 HB3 0.03 0.15 0.15 -0.04 3.93 4.23 2wheA1 ALA 66 H 0.02 0.21 0.18 -0.55 8.40 8.27 2wheA1 ALA 66 HA 0.04 0.14 0.46 -0.75 4.34 4.22 2wheA1 ALA 66 HB3 0.00 0.04 0.11 -0.04 1.41 1.52 2wheA1 GLU 67 H 0.05 0.09 -0.10 -0.55 8.60 8.09 2wheA1 GLU 67 HA 0.06 0.13 0.49 -0.75 4.29 4.21 2wheA1 GLU 67 HB2 0.03 0.03 0.10 -0.04 2.09 2.21 2wheA1 GLU 67 HB3 0.04 -0.01 0.04 -0.04 1.99 2.01 2wheA1 GLU 67 HG2 0.02 0.05 0.00 -0.04 2.34 2.38 2wheA1 GLU 67 HG3 0.03 0.02 -0.11 -0.04 2.34 2.24 2wheA1 GLU 68 H 0.07 0.02 -0.24 -0.55 8.60 7.90 2wheA1 GLU 68 HA 0.05 0.10 0.43 -0.75 4.29 4.12 2wheA1 GLU 68 HB2 0.05 0.02 0.09 -0.04 2.09 2.20 2wheA1 GLU 68 HB3 0.08 -0.04 0.10 -0.04 1.99 2.08 2wheA1 GLU 68 HG2 0.06 0.04 -0.22 -0.04 2.34 2.17 2wheA1 GLU 68 HG3 0.04 -0.04 0.05 -0.04 2.34 2.34 2wheA1 PHE 69 H 0.23 0.61 -0.23 -0.55 8.34 8.40 2wheA1 PHE 69 HA 0.05 0.04 0.41 -0.75 4.62 4.36 2wheA1 PHE 69 HB2 0.03 0.10 0.02 -0.04 3.15 3.25 2wheA1 PHE 69 HB3 0.03 0.09 0.12 -0.04 3.06 3.25 2wheA1 PHE 69 HD2 0.04 0.02 -0.16 -0.04 7.28 7.13 2wheA1 PHE 69 HE2 0.04 -0.03 -0.06 -0.04 7.38 7.28 2wheA1 PHE 69 HZ 0.03 0.19 0.06 -0.04 7.32 7.57 2wheA1 LYS 70 H 0.22 0.56 -0.14 -0.55 8.42 8.51 2wheA1 LYS 70 HA 0.14 -0.02 0.43 -0.75 4.32 4.12 2wheA1 LYS 70 HB2 0.12 0.07 0.16 -0.04 1.87 2.18 2wheA1 LYS 70 HB3 0.08 0.11 0.16 -0.04 1.79 2.09 2wheA1 LYS 70 HG2 0.05 -0.01 -0.12 -0.04 1.46 1.34 2wheA1 LYS 70 HG3 0.08 -0.05 0.06 -0.04 1.46 1.51 2wheA1 LYS 70 HD2 0.06 -0.01 0.01 -0.04 1.69 1.71 2wheA1 LYS 70 HD3 0.05 0.01 0.01 -0.04 1.68 1.70 2wheA1 LYS 70 HE2 0.03 0.01 -0.03 -0.04 2.99 2.96 2wheA1 LYS 70 HE3 0.04 -0.02 -0.01 -0.04 2.99 2.96 2wheA1 GLU 71 H 0.05 0.47 -0.22 -0.55 8.60 8.36 2wheA1 GLU 71 HA 0.01 0.01 0.43 -0.75 4.29 3.98 2wheA1 GLU 71 HB2 0.03 0.12 0.20 -0.04 2.09 2.40 2wheA1 GLU 71 HB3 0.01 0.01 0.00 -0.04 1.99 1.98 2wheA1 GLU 71 HG2 0.02 -0.01 0.02 -0.04 2.34 2.33 2wheA1 GLU 71 HG3 0.01 -0.00 0.01 -0.04 2.34 2.32 2wheA1 LEU 72 H -0.02 0.65 -0.09 -0.55 8.37 8.36 2wheA1 LEU 72 HA -0.01 0.03 0.48 -0.75 4.35 4.10 2wheA1 LEU 72 HB2 -0.14 0.09 0.14 -0.04 1.64 1.69 2wheA1 LEU 72 HB3 -0.01 -0.04 -0.01 -0.04 1.64 1.53 2wheA1 LEU 72 HG -0.00 0.14 0.05 -0.04 1.64 1.78 2wheA1 LEU 72 HD13 0.00 -0.01 -0.09 -0.04 0.93 0.79 2wheA1 LEU 72 HD23 0.01 -0.00 -0.02 -0.04 0.89 0.84 2wheA1 ALA 73 H -0.11 0.57 -0.14 -0.55 8.40 8.17 2wheA1 ALA 73 HA 0.00 0.00 0.44 -0.75 4.34 4.03 2wheA1 ALA 73 HB3 -0.03 0.02 0.08 -0.04 1.41 1.44 2wheA1 LYS 74 H -0.02 0.57 -0.17 -0.55 8.42 8.25 2wheA1 LYS 74 HA -0.03 -0.02 0.44 -0.75 4.32 3.95 2wheA1 LYS 74 HB2 -0.00 0.01 0.11 -0.04 1.87 1.95 2wheA1 LYS 74 HB3 -0.01 0.15 0.20 -0.04 1.79 2.09 2wheA1 LYS 74 HG2 -0.03 -0.04 -0.23 -0.04 1.46 1.12 2wheA1 LYS 74 HG3 -0.02 -0.04 0.03 -0.04 1.46 1.39 2wheA1 LYS 74 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 2wheA1 LYS 74 HD3 -0.01 0.03 -0.01 -0.04 1.68 1.65 2wheA1 LYS 74 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.88 2wheA1 LYS 74 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 2wheA1 ARG 75 H -0.03 0.60 -0.08 -0.55 8.46 8.39 2wheA1 ARG 75 HA -0.04 -0.02 0.38 -0.75 4.34 3.90 2wheA1 ARG 75 HB2 -0.03 0.13 0.22 -0.04 1.90 2.17 2wheA1 ARG 75 HB3 -0.03 -0.04 0.04 -0.04 1.80 1.73 2wheA1 ARG 75 HG2 -0.02 -0.07 0.05 -0.04 1.67 1.59 2wheA1 ARG 75 HG3 -0.02 0.22 0.08 -0.04 1.67 1.91 2wheA1 ARG 75 HD2 -0.01 0.01 0.00 -0.04 3.22 3.18 2wheA1 ARG 75 HD3 -0.01 -0.02 -0.00 -0.04 3.22 3.15 2wheA1 LYS 76 H -0.11 0.54 -0.22 -0.55 8.42 8.07 2wheA1 LYS 76 HA -0.25 0.05 0.42 -0.75 4.32 3.79 2wheA1 LYS 76 HB2 -0.46 0.04 0.08 -0.04 1.87 1.49 2wheA1 LYS 76 HB3 -0.46 0.12 0.13 -0.04 1.79 1.54 2wheA1 LYS 76 HG2 -0.90 -0.07 -0.07 -0.04 1.46 0.38 2wheA1 LYS 76 HG3 -3.14 -0.01 -0.07 -0.04 1.46 -1.80 2wheA1 LYS 76 HD2 -0.91 -0.02 -0.06 -0.04 1.69 0.66 2wheA1 LYS 76 HD3 -0.49 0.05 -0.54 -0.04 1.68 0.65 2wheA1 LYS 76 HE2 -0.54 -0.05 -0.02 -0.04 2.99 2.34 2wheA1 LYS 76 HE3 -1.57 0.05 -0.02 -0.04 2.99 1.41 2wheA1 ASN 77 H -0.14 0.55 -0.14 -0.55 8.53 8.25 2wheA1 ASN 77 HA -0.09 -0.05 0.48 -0.75 4.76 4.35 2wheA1 ASN 77 HB2 -0.07 0.01 0.14 -0.04 2.88 2.93 2wheA1 ASN 77 HB3 -0.05 0.14 0.17 -0.04 2.79 3.01 2wheA1 ASN 77 HD21 -0.01 -0.03 -0.06 -0.04 7.03 6.89 2wheA1 ASN 77 HD22 -0.03 0.06 -0.07 -0.04 7.74 7.67 2wheA1 ASP 78 H -0.06 0.64 -0.01 -0.55 8.40 8.42 2wheA1 ASP 78 HA -0.06 -0.01 0.51 -0.75 4.63 4.32 2wheA1 ASP 78 HB2 -0.05 0.12 0.15 -0.04 2.71 2.89 2wheA1 ASP 78 HB3 -0.05 -0.03 0.02 -0.04 2.70 2.60 2wheA1 ASN 79 H -0.08 0.70 -0.10 -0.55 8.53 8.50 2wheA1 ASN 79 HA -0.06 0.02 0.51 -0.75 4.76 4.47 2wheA1 ASN 79 HB2 -0.13 0.14 0.25 -0.04 2.88 3.10 2wheA1 ASN 79 HB3 -0.07 -0.09 0.11 -0.04 2.79 2.70 2wheA1 ASN 79 HD21 -0.04 -0.04 -0.11 -0.04 7.03 6.81 2wheA1 ASN 79 HD22 -0.07 0.17 0.09 -0.04 7.74 7.90 2wheA1 TYR 80 H -0.01 0.59 -0.08 -0.55 8.29 8.24 2wheA1 TYR 80 HA -0.13 -0.00 0.35 -0.75 4.56 4.03 2wheA1 TYR 80 HB2 -0.21 0.01 0.13 -0.04 3.06 2.95 2wheA1 TYR 80 HB3 -0.15 0.14 0.22 -0.04 2.98 3.14 2wheA1 TYR 80 HD2 -0.19 0.09 -0.20 -0.04 7.15 6.81 2wheA1 TYR 80 HE2 -0.33 -0.06 -0.08 -0.04 6.85 6.33 2wheA1 VAL 81 H -0.05 0.63 -0.14 -0.55 8.24 8.13 2wheA1 VAL 81 HA -0.33 -0.05 0.33 -0.75 4.13 3.32 2wheA1 VAL 81 HB -0.12 0.16 0.17 -0.04 2.12 2.29 2wheA1 VAL 81 HG13 -0.25 -0.01 -0.07 -0.04 0.97 0.60 2wheA1 VAL 81 HG23 -0.08 0.01 0.02 -0.04 0.95 0.86 2wheA1 LYS 82 H -0.11 0.46 -0.20 -0.55 8.42 8.02 2wheA1 LYS 82 HA -0.09 0.03 0.44 -0.75 4.32 3.94 2wheA1 LYS 82 HB2 -0.06 0.11 0.17 -0.04 1.87 2.04 2wheA1 LYS 82 HB3 -0.05 -0.05 0.02 -0.04 1.79 1.67 2wheA1 LYS 82 HG2 -0.06 -0.04 0.03 -0.04 1.46 1.34 2wheA1 LYS 82 HG3 -0.07 0.12 0.08 -0.04 1.46 1.54 2wheA1 LYS 82 HD2 -0.05 -0.01 -0.01 -0.04 1.69 1.58 2wheA1 LYS 82 HD3 -0.04 -0.03 -0.01 -0.04 1.68 1.56 2wheA1 LYS 82 HE2 -0.04 -0.03 -0.04 -0.04 2.99 2.84 2wheA1 LYS 82 HE3 -0.05 0.01 -0.06 -0.04 2.99 2.85 2wheA1 MET 83 H -0.12 0.55 -0.12 -0.55 8.47 8.23 2wheA1 MET 83 HA -0.00 0.03 0.37 -0.75 4.52 4.17 2wheA1 MET 83 HB2 -0.04 0.03 0.16 -0.04 2.15 2.26 2wheA1 MET 83 HB3 0.14 -0.11 0.10 -0.04 2.03 2.12 2wheA1 MET 83 HG2 -0.04 0.36 -0.01 -0.04 2.63 2.90 2wheA1 MET 83 HG3 -0.00 -0.11 -0.12 -0.04 2.56 2.29 2wheA1 MET 83 HE3 -0.05 0.03 -0.09 -0.04 2.10 1.95 2wheA1 ILE 84 H -0.32 0.59 -0.16 -0.55 8.25 7.81 2wheA1 ILE 84 HA -0.51 -0.01 0.27 -0.75 4.18 3.17 2wheA1 ILE 84 HB -0.26 -0.07 0.10 -0.04 1.89 1.63 2wheA1 ILE 84 HG12 -0.51 0.24 0.10 -0.04 1.49 1.28 2wheA1 ILE 84 HG13 -0.18 0.11 -0.12 -0.04 1.21 0.97 2wheA1 ILE 84 HG23 -0.92 -0.02 -0.01 -0.04 0.93 -0.06 2wheA1 ILE 84 HD13 -0.29 -0.05 -0.06 -0.04 0.88 0.44 2wheA1 GLN 85 H -0.07 0.42 -0.48 -0.55 8.47 7.80 2wheA1 GLN 85 HA 0.18 0.02 0.55 -0.75 4.36 4.36 2wheA1 GLN 85 HB2 -0.00 0.09 0.08 -0.04 2.15 2.28 2wheA1 GLN 85 HB3 0.03 -0.06 0.10 -0.04 2.02 2.05 2wheA1 GLN 85 HG2 -0.07 0.20 0.20 -0.04 2.40 2.69 2wheA1 GLN 85 HG3 -0.03 -0.08 0.08 -0.04 2.39 2.32 2wheA1 GLN 85 HE21 -0.42 -0.12 -0.02 -0.04 6.97 6.36 2wheA1 GLN 85 HE22 -0.24 0.47 0.05 -0.04 7.69 7.93 2wheA1 ASP 86 H -0.01 0.38 -0.23 -0.55 8.40 8.00 2wheA1 ASP 86 HA 0.01 0.13 0.57 -0.75 4.63 4.59 2wheA1 ASP 86 HB2 0.18 0.09 0.09 -0.04 2.71 3.03 2wheA1 ASP 86 HB3 0.10 -0.08 0.09 -0.04 2.70 2.77 2wheA1 VAL 87 H -0.19 0.35 -0.31 -0.55 8.24 7.54 2wheA1 VAL 87 HA -0.07 -0.10 0.48 -0.75 4.13 3.69 2wheA1 VAL 87 HB -0.26 0.17 0.10 -0.04 2.12 2.10 2wheA1 VAL 87 HG13 -0.16 -0.04 -0.14 -0.04 0.97 0.59 2wheA1 VAL 87 HG23 -0.76 -0.05 0.06 -0.04 0.95 0.16 2wheA1 SER 88 H -0.01 0.03 0.21 -0.55 8.46 8.16 2wheA1 SER 88 HA -0.06 0.47 0.62 -0.75 4.49 4.77 2wheA1 SER 88 HB2 -0.01 0.05 0.20 -0.04 3.95 4.14 2wheA1 SER 88 HB3 -0.00 0.20 -0.18 -0.04 3.93 3.90 2wheA1 PRO 89 HA 0.00 0.11 0.59 -0.51 4.44 4.64 2wheA1 PRO 89 HB2 0.01 -0.02 0.06 -0.04 2.28 2.29 2wheA1 PRO 89 HB3 0.02 0.09 0.14 -0.04 2.02 2.22 2wheA1 PRO 89 HG2 -0.00 0.01 0.06 -0.04 2.03 2.06 2wheA1 PRO 89 HG3 -0.01 0.12 -0.14 -0.04 2.03 1.96 2wheA1 PRO 89 HD2 -0.01 0.05 0.25 -0.04 3.68 3.92 2wheA1 PRO 89 HD3 -0.04 0.43 0.28 -0.04 3.65 4.29 2wheA1 ALA 90 H 0.02 0.11 -0.34 -0.55 8.40 7.64 2wheA1 ALA 90 HA 0.04 0.11 0.44 -0.75 4.34 4.17 2wheA1 ALA 90 HB3 0.04 0.01 0.03 -0.04 1.41 1.45 2wheA1 ASP 91 H 0.05 0.47 -0.32 -0.55 8.40 8.05 2wheA1 ASP 91 HA 0.13 0.06 0.53 -0.75 4.63 4.60 2wheA1 ASP 91 HB2 0.03 0.23 0.13 -0.04 2.71 3.06 2wheA1 ASP 91 HB3 0.10 -0.15 0.11 -0.04 2.70 2.72 2wheA1 VAL 92 H 0.06 0.37 -0.33 -0.55 8.24 7.80 2wheA1 VAL 92 HA 0.06 0.10 0.37 -0.75 4.13 3.91 2wheA1 VAL 92 HB 0.05 0.07 0.16 -0.04 2.12 2.37 2wheA1 VAL 92 HG13 0.06 0.02 0.01 -0.04 0.97 1.02 2wheA1 VAL 92 HG23 0.02 -0.01 0.08 -0.04 0.95 1.00 2wheA1 TYR 93 H 0.19 0.61 0.32 -0.55 8.29 8.86 2wheA1 TYR 93 HA 0.06 0.07 0.46 -0.75 4.56 4.40 2wheA1 TYR 93 HB2 0.10 0.14 0.02 -0.04 3.06 3.29 2wheA1 TYR 93 HB3 0.09 -0.01 -0.02 -0.04 2.98 3.00 2wheA1 TYR 93 HD2 0.09 0.17 -0.18 -0.04 7.15 7.18 2wheA1 TYR 93 HE2 0.08 0.02 -0.13 -0.04 6.85 6.77 2wheA1 PRO 94 HA 0.05 0.04 0.41 -0.51 4.44 4.44 2wheA1 PRO 94 HB2 0.00 -0.09 0.01 -0.04 2.28 2.16 2wheA1 PRO 94 HB3 0.00 0.06 0.10 -0.04 2.02 2.15 2wheA1 PRO 94 HG2 -0.07 -0.02 0.09 -0.04 2.03 2.00 2wheA1 PRO 94 HG3 -0.02 0.12 0.10 -0.04 2.03 2.19 2wheA1 PRO 94 HD2 -0.13 0.01 0.19 -0.04 3.68 3.70 2wheA1 PRO 94 HD3 -0.06 0.21 0.22 -0.04 3.65 3.98 2wheA1 GLY 95 H 0.05 0.13 0.15 -0.55 8.43 8.21 2wheA1 GLY 95 HA2 0.05 -0.02 0.39 -0.51 4.01 3.91 2wheA1 GLY 95 HA3 0.08 0.28 0.39 -0.51 4.01 4.26 2wheA1 ILE 96 H 0.13 0.45 -0.60 -0.55 8.25 7.67 2wheA1 ILE 96 HA 0.16 0.10 0.31 -0.75 4.18 4.00 2wheA1 ILE 96 HB 0.11 0.10 0.10 -0.04 1.89 2.16 2wheA1 ILE 96 HG12 0.25 0.09 -0.12 -0.04 1.49 1.66 2wheA1 ILE 96 HG13 0.23 0.08 0.15 -0.04 1.21 1.63 2wheA1 ILE 96 HG23 0.02 -0.02 -0.12 -0.04 0.93 0.76 2wheA1 ILE 96 HD13 0.38 -0.02 -0.07 -0.04 0.88 1.13 2wheA1 LEU 97 H 0.02 0.17 -0.07 -0.55 8.37 7.94 2wheA1 LEU 97 HA -0.17 0.12 0.47 -0.75 4.35 4.01 2wheA1 LEU 97 HB2 -0.02 0.08 0.10 -0.04 1.64 1.75 2wheA1 LEU 97 HB3 -0.02 -0.06 0.07 -0.04 1.64 1.59 2wheA1 LEU 97 HG -0.09 -0.03 -0.20 -0.04 1.64 1.27 2wheA1 LEU 97 HD13 -0.17 0.01 0.04 -0.04 0.93 0.77 2wheA1 LEU 97 HD23 0.02 0.02 -0.01 -0.04 0.89 0.88 2wheA1 GLN 98 H -0.01 0.05 -0.25 -0.55 8.47 7.72 2wheA1 GLN 98 HA -0.04 0.07 0.40 -0.75 4.36 4.04 2wheA1 GLN 98 HB2 0.00 -0.04 0.11 -0.04 2.15 2.18 2wheA1 GLN 98 HB3 0.02 0.12 0.12 -0.04 2.02 2.24 2wheA1 GLN 98 HG2 0.01 0.00 0.03 -0.04 2.40 2.41 2wheA1 GLN 98 HG3 0.01 -0.02 -0.04 -0.04 2.39 2.30 2wheA1 GLN 98 HE21 0.00 0.03 0.01 -0.04 6.97 6.97 2wheA1 GLN 98 HE22 0.00 -0.02 0.03 -0.04 7.69 7.66 2wheA1 LEU 99 H 0.03 0.53 -0.12 -0.55 8.37 8.26 2wheA1 LEU 99 HA 0.05 -0.09 0.42 -0.75 4.35 3.98 2wheA1 LEU 99 HB2 0.13 0.23 0.12 -0.04 1.64 2.08 2wheA1 LEU 99 HB3 0.13 0.09 0.15 -0.04 1.64 1.97 2wheA1 LEU 99 HG 0.19 0.01 -0.34 -0.04 1.64 1.46 2wheA1 LEU 99 HD13 0.10 -0.04 -0.21 -0.04 0.93 0.74 2wheA1 LEU 99 HD23 0.15 0.01 -0.13 -0.04 0.89 0.88 2wheA1 LEU 100 H -0.11 0.62 -0.05 -0.55 8.37 8.28 2wheA1 LEU 100 HA -0.12 0.04 0.47 -0.75 4.35 3.99 2wheA1 LEU 100 HB2 -0.59 0.07 0.16 -0.04 1.64 1.24 2wheA1 LEU 100 HB3 -0.50 -0.00 0.03 -0.04 1.64 1.12 2wheA1 LEU 100 HG -0.26 0.15 0.06 -0.04 1.64 1.55 2wheA1 LEU 100 HD13 -0.16 -0.03 -0.07 -0.04 0.93 0.63 2wheA1 LEU 100 HD23 -0.72 -0.01 -0.05 -0.04 0.89 0.07 2wheA1 LYS 101 H -0.27 0.55 -0.12 -0.55 8.42 8.03 2wheA1 LYS 101 HA -0.02 0.05 0.50 -0.75 4.32 4.10 2wheA1 LYS 101 HB2 -0.06 0.09 0.19 -0.04 1.87 2.04 2wheA1 LYS 101 HB3 0.00 -0.04 -0.00 -0.04 1.79 1.70 2wheA1 LYS 101 HG2 0.06 -0.02 0.04 -0.04 1.46 1.50 2wheA1 LYS 101 HG3 -0.31 0.14 0.09 -0.04 1.46 1.33 2wheA1 LYS 101 HD2 -0.04 -0.07 -0.09 -0.04 1.69 1.44 2wheA1 LYS 101 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.62 2wheA1 LYS 101 HE2 0.10 0.02 -0.02 -0.04 2.99 3.05 2wheA1 LYS 101 HE3 -0.00 -0.03 -0.07 -0.04 2.99 2.85 2wheA1 ASP 102 H -0.03 0.51 -0.14 -0.55 8.40 8.19 2wheA1 ASP 102 HA 0.01 0.01 0.40 -0.75 4.63 4.29 2wheA1 ASP 102 HB2 0.03 0.06 0.20 -0.04 2.71 2.95 2wheA1 ASP 102 HB3 0.02 -0.06 0.06 -0.04 2.70 2.68 2wheA1 LEU 103 H 0.01 0.64 -0.08 -0.55 8.37 8.39 2wheA1 LEU 103 HA 0.01 0.00 0.37 -0.75 4.35 3.97 2wheA1 LEU 103 HB2 0.02 0.07 0.16 -0.04 1.64 1.86 2wheA1 LEU 103 HB3 0.05 0.11 -0.05 -0.04 1.64 1.71 2wheA1 LEU 103 HG 0.09 0.06 0.02 -0.04 1.64 1.77 2wheA1 LEU 103 HD13 0.18 -0.02 -0.12 -0.04 0.93 0.93 2wheA1 LEU 103 HD23 0.17 -0.02 -0.10 -0.04 0.89 0.90 2wheA1 ARG 104 H 0.02 0.49 -0.16 -0.55 8.46 8.26 2wheA1 ARG 104 HA 0.02 0.11 0.36 -0.75 4.34 4.07 2wheA1 ARG 104 HB2 0.13 0.04 0.17 -0.04 1.90 2.20 2wheA1 ARG 104 HB3 0.12 0.05 0.20 -0.04 1.80 2.13 2wheA1 ARG 104 HG2 0.05 -0.04 -0.26 -0.04 1.67 1.38 2wheA1 ARG 104 HG3 0.03 0.00 0.04 -0.04 1.67 1.71 2wheA1 ARG 104 HD2 0.06 0.07 0.03 -0.04 3.22 3.34 2wheA1 ARG 104 HD3 0.17 -0.06 -0.02 -0.04 3.22 3.26 2wheA1 SER 105 H 0.02 0.52 -0.09 -0.55 8.46 8.37 2wheA1 SER 105 HA 0.01 0.03 0.47 -0.75 4.49 4.25 2wheA1 SER 105 HB2 0.01 -0.07 0.11 -0.04 3.95 3.96 2wheA1 SER 105 HB3 0.02 0.01 0.14 -0.04 3.93 4.06 2wheA1 ASN 106 H -0.01 0.36 -0.48 -0.55 8.53 7.86 2wheA1 ASN 106 HA -0.03 0.09 0.75 -0.75 4.76 4.81 2wheA1 ASN 106 HB2 -0.05 0.13 0.13 -0.04 2.88 3.05 2wheA1 ASN 106 HB3 -0.09 -0.03 0.15 -0.04 2.79 2.78 2wheA1 ASN 106 HD21 -0.01 -0.14 -0.03 -0.04 7.03 6.81 2wheA1 ASN 106 HD22 -0.01 0.47 0.09 -0.04 7.74 8.24 2wheA1 LYS 107 H -0.02 0.42 -0.37 -0.55 8.42 7.90 2wheA1 LYS 107 HA -0.02 0.05 0.28 -0.75 4.32 3.87 2wheA1 LYS 107 HB2 -0.04 0.11 0.04 -0.04 1.87 1.94 2wheA1 LYS 107 HB3 -0.03 -0.07 0.16 -0.04 1.79 1.82 2wheA1 LYS 107 HG2 -0.02 0.04 -0.28 -0.04 1.46 1.16 2wheA1 LYS 107 HG3 -0.02 -0.07 -0.08 -0.04 1.46 1.24 2wheA1 LYS 107 HD2 -0.01 -0.05 0.03 -0.04 1.69 1.61 2wheA1 LYS 107 HD3 -0.01 0.13 0.05 -0.04 1.68 1.81 2wheA1 LYS 107 HE2 -0.01 -0.07 0.00 -0.04 2.99 2.87 2wheA1 LYS 107 HE3 -0.01 -0.05 0.02 -0.04 2.99 2.91 2wheA1 ILE 108 H -0.04 0.52 -0.15 -0.55 8.25 8.03 2wheA1 ILE 108 HA -0.08 0.21 0.78 -0.75 4.18 4.34 2wheA1 ILE 108 HB -0.03 -0.11 0.05 -0.04 1.89 1.76 2wheA1 ILE 108 HG12 -0.32 0.16 -0.07 -0.04 1.49 1.23 2wheA1 ILE 108 HG13 -0.16 0.11 -0.23 -0.04 1.21 0.89 2wheA1 ILE 108 HG23 0.05 0.00 -0.39 -0.04 0.93 0.55 2wheA1 ILE 108 HD13 -0.34 -0.06 -0.07 -0.04 0.88 0.37 2wheA1 LYS 109 H -0.01 0.62 0.30 -0.55 8.42 8.78 2wheA1 LYS 109 HA 0.00 0.04 0.42 -0.75 4.32 4.03 2wheA1 LYS 109 HB2 0.03 -0.09 0.11 -0.04 1.87 1.88 2wheA1 LYS 109 HB3 0.03 -0.08 0.08 -0.04 1.79 1.78 2wheA1 LYS 109 HG2 -0.01 0.17 0.18 -0.04 1.46 1.77 2wheA1 LYS 109 HG3 0.01 0.14 0.06 -0.04 1.46 1.64 2wheA1 LYS 109 HD2 0.01 -0.09 0.06 -0.04 1.69 1.63 2wheA1 LYS 109 HD3 -0.00 -0.00 -0.14 -0.04 1.68 1.49 2wheA1 LYS 109 HE2 -0.01 0.02 0.02 -0.04 2.99 2.98 2wheA1 LYS 109 HE3 0.01 0.12 0.06 -0.04 2.99 3.13 2wheA1 ILE 110 H -0.01 0.17 0.25 -0.55 8.25 8.12 2wheA1 ILE 110 HA 0.07 0.23 0.97 -0.75 4.18 4.70 2wheA1 ILE 110 HB -0.21 0.13 0.33 -0.04 1.89 2.10 2wheA1 ILE 110 HG12 0.04 -0.08 -0.03 -0.04 1.49 1.38 2wheA1 ILE 110 HG13 -0.01 0.17 -0.43 -0.04 1.21 0.90 2wheA1 ILE 110 HG23 -0.94 -0.05 -0.15 -0.04 0.93 -0.26 2wheA1 ILE 110 HD13 -0.11 -0.01 0.07 -0.04 0.88 0.80 2wheA1 ALA 111 H 0.18 0.62 0.35 -0.55 8.40 9.01 2wheA1 ALA 111 HA 0.27 0.29 0.97 -0.75 4.34 5.12 2wheA1 ALA 111 HB3 0.12 -0.01 -0.15 -0.04 1.41 1.34 2wheA1 LEU 112 H 0.26 0.54 0.38 -0.55 8.37 9.00 2wheA1 LEU 112 HA 0.28 0.22 0.85 -0.75 4.35 4.95 2wheA1 LEU 112 HB2 -0.18 0.08 0.09 -0.04 1.64 1.59 2wheA1 LEU 112 HB3 -0.03 -0.08 0.21 -0.04 1.64 1.69 2wheA1 LEU 112 HG -0.00 -0.08 -0.01 -0.04 1.64 1.50 2wheA1 LEU 112 HD13 -0.02 0.03 -0.14 -0.04 0.93 0.75 2wheA1 LEU 112 HD23 -0.15 -0.01 -0.05 -0.04 0.89 0.64 2wheA1 ALA 113 H 0.06 0.81 0.16 -0.55 8.40 8.88 2wheA1 ALA 113 HA -0.18 0.17 0.65 -0.75 4.34 4.23 2wheA1 ALA 113 HB3 -0.59 -0.00 -0.19 -0.04 1.41 0.58 2wheA1 SER 114 H -0.07 0.34 -0.04 -0.55 8.46 8.15 2wheA1 SER 114 HA -0.04 0.12 0.93 -0.75 4.49 4.75 2wheA1 SER 114 HB2 0.00 -0.03 0.06 -0.04 3.95 3.93 2wheA1 SER 114 HB3 -0.03 0.16 0.10 -0.04 3.93 4.13 2wheA1 ALA 115 H -0.01 0.12 0.19 -0.55 8.40 8.15 2wheA1 ALA 115 HA -0.02 0.21 0.59 -0.75 4.34 4.37 2wheA1 ALA 115 HB3 0.01 0.01 0.10 -0.04 1.41 1.48 2wheA1 SER 116 H 0.01 -0.07 -0.35 -0.55 8.46 7.50 2wheA1 SER 116 HA 0.05 0.05 0.42 -0.75 4.49 4.25 2wheA1 SER 116 HB2 0.06 -0.03 0.07 -0.04 3.95 4.01 2wheA1 SER 116 HB3 0.02 0.04 0.07 -0.04 3.93 4.02 2wheA1 LYS 117 H 0.04 0.17 0.23 -0.55 8.42 8.30 2wheA1 LYS 117 HA 0.01 0.17 0.60 -0.75 4.32 4.35 2wheA1 LYS 117 HB2 0.03 -0.03 0.11 -0.04 1.87 1.93 2wheA1 LYS 117 HB3 0.01 0.06 0.15 -0.04 1.79 1.96 2wheA1 LYS 117 HG2 0.01 0.03 0.03 -0.04 1.46 1.49 2wheA1 LYS 117 HG3 0.01 0.03 0.11 -0.04 1.46 1.56 2wheA1 LYS 117 HD2 0.01 -0.02 0.04 -0.04 1.69 1.68 2wheA1 LYS 117 HD3 0.01 0.03 0.03 -0.04 1.68 1.71 2wheA1 LYS 117 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 2wheA1 LYS 117 HE3 0.01 0.05 0.00 -0.04 2.99 3.01 2wheA1 ASN 118 H 0.07 -0.05 -0.41 -0.55 8.53 7.58 2wheA1 ASN 118 HA 0.04 0.30 0.86 -0.75 4.76 5.20 2wheA1 ASN 118 HB2 0.15 -0.05 -0.01 -0.04 2.88 2.93 2wheA1 ASN 118 HB3 0.10 0.03 0.12 -0.04 2.79 3.00 2wheA1 ASN 118 HD21 0.15 0.08 -0.10 -0.04 7.03 7.12 2wheA1 ASN 118 HD22 0.26 -0.10 -0.07 -0.04 7.74 7.79 2wheA1 GLY 119 H 0.01 0.42 -0.32 -0.55 8.43 8.00 2wheA1 GLY 119 HA2 -0.03 -0.06 0.22 -0.51 4.01 3.63 2wheA1 GLY 119 HA3 -0.04 0.15 0.25 -0.51 4.01 3.86 2wheA1 PRO 120 HA -0.11 0.09 0.44 -0.51 4.44 4.36 2wheA1 PRO 120 HB2 0.01 0.03 -0.01 -0.04 2.28 2.27 2wheA1 PRO 120 HB3 -0.03 0.10 0.02 -0.04 2.02 2.08 2wheA1 PRO 120 HG2 -0.01 0.10 0.00 -0.04 2.03 2.08 2wheA1 PRO 120 HG3 -0.04 0.07 -0.02 -0.04 2.03 2.01 2wheA1 PRO 120 HD2 0.00 0.12 -0.07 -0.04 3.68 3.69 2wheA1 PRO 120 HD3 -0.03 0.11 0.04 -0.04 3.65 3.73 2wheA1 PHE 121 H 0.12 0.14 -0.29 -0.55 8.34 7.76 2wheA1 PHE 121 HA -0.07 0.08 0.45 -0.75 4.62 4.33 2wheA1 PHE 121 HB2 -0.06 0.01 0.06 -0.04 3.15 3.12 2wheA1 PHE 121 HB3 -0.07 0.02 0.08 -0.04 3.06 3.05 2wheA1 PHE 121 HD2 -0.10 -0.04 -0.08 -0.04 7.28 7.02 2wheA1 PHE 121 HE2 -0.14 0.05 -0.11 -0.04 7.38 7.13 2wheA1 PHE 121 HZ -0.12 0.07 -0.09 -0.04 7.32 7.13 2wheA1 LEU 122 H 0.03 0.52 -0.16 -0.55 8.37 8.21 2wheA1 LEU 122 HA -0.28 0.10 0.37 -0.75 4.35 3.78 2wheA1 LEU 122 HB2 -0.05 0.05 0.09 -0.04 1.64 1.69 2wheA1 LEU 122 HB3 -0.10 -0.05 -0.06 -0.04 1.64 1.39 2wheA1 LEU 122 HG 0.12 0.09 -0.00 -0.04 1.64 1.81 2wheA1 LEU 122 HD13 0.05 -0.06 -0.14 -0.04 0.93 0.74 2wheA1 LEU 122 HD23 -0.14 0.02 -0.02 -0.04 0.89 0.70 2wheA1 LEU 123 H -0.16 0.62 -0.10 -0.55 8.37 8.19 2wheA1 LEU 123 HA -0.16 0.02 0.37 -0.75 4.35 3.84 2wheA1 LEU 123 HB2 -0.22 0.12 0.06 -0.04 1.64 1.55 2wheA1 LEU 123 HB3 -0.23 -0.07 -0.17 -0.04 1.64 1.12 2wheA1 LEU 123 HG -0.30 0.06 -0.01 -0.04 1.64 1.35 2wheA1 LEU 123 HD13 -0.97 0.00 -0.13 -0.04 0.93 -0.20 2wheA1 LEU 123 HD23 -0.35 -0.01 -0.12 -0.04 0.89 0.36 2wheA1 GLU 124 H -0.18 0.60 -0.21 -0.55 8.60 8.26 2wheA1 GLU 124 HA -0.11 -0.09 0.59 -0.75 4.29 3.93 2wheA1 GLU 124 HB2 -0.12 0.07 0.14 -0.04 2.09 2.14 2wheA1 GLU 124 HB3 -0.26 0.15 0.16 -0.04 1.99 2.00 2wheA1 GLU 124 HG2 -0.12 0.04 -0.07 -0.04 2.34 2.15 2wheA1 GLU 124 HG3 -0.08 -0.06 0.06 -0.04 2.34 2.22 2wheA1 ARG 125 H -0.43 0.62 -0.06 -0.55 8.46 8.04 2wheA1 ARG 125 HA -0.26 0.05 0.33 -0.75 4.34 3.71 2wheA1 ARG 125 HB2 -0.37 -0.03 0.04 -0.04 1.90 1.51 2wheA1 ARG 125 HB3 -0.26 0.14 -0.24 -0.04 1.80 1.40 2wheA1 ARG 125 HG2 -1.22 -0.02 0.04 -0.04 1.67 0.43 2wheA1 ARG 125 HG3 -0.79 -0.08 -0.02 -0.04 1.67 0.73 2wheA1 ARG 125 HD2 -0.16 0.00 0.10 -0.04 3.22 3.13 2wheA1 ARG 125 HD3 -0.21 0.36 0.07 -0.04 3.22 3.40 2wheA1 MET 126 H -0.16 0.38 -0.41 -0.55 8.47 7.74 2wheA1 MET 126 HA -0.06 0.03 0.25 -0.75 4.52 4.00 2wheA1 MET 126 HB2 -0.07 0.01 -0.00 -0.04 2.15 2.04 2wheA1 MET 126 HB3 -0.02 -0.04 0.04 -0.04 2.03 1.97 2wheA1 MET 126 HG2 -0.05 0.14 -0.18 -0.04 2.63 2.50 2wheA1 MET 126 HG3 -0.12 0.11 -0.13 -0.04 2.56 2.39 2wheA1 MET 126 HE3 -0.09 -0.04 -0.28 -0.04 2.10 1.65 2wheA1 ASN 127 H -0.08 0.46 -0.51 -0.55 8.53 7.85 2wheA1 ASN 127 HA -0.03 0.01 0.35 -0.75 4.76 4.34 2wheA1 ASN 127 HB2 -0.02 0.03 -0.12 -0.04 2.88 2.73 2wheA1 ASN 127 HB3 0.02 0.12 0.10 -0.04 2.79 2.99 2wheA1 ASN 127 HD21 0.02 -0.03 0.06 -0.04 7.03 7.04 2wheA1 ASN 127 HD22 0.04 0.01 0.08 -0.04 7.74 7.83 2wheA1 LEU 128 H -0.00 0.63 -0.07 -0.55 8.37 8.39 2wheA1 LEU 128 HA 0.29 0.25 0.91 -0.75 4.35 5.04 2wheA1 LEU 128 HB2 0.04 -0.02 -0.03 -0.04 1.64 1.58 2wheA1 LEU 128 HB3 0.31 -0.04 0.03 -0.04 1.64 1.90 2wheA1 LEU 128 HG 0.04 0.12 -0.27 -0.04 1.64 1.49 2wheA1 LEU 128 HD13 0.03 -0.03 -0.08 -0.04 0.93 0.81 2wheA1 LEU 128 HD23 0.08 0.02 -0.10 -0.04 0.89 0.86 2wheA1 THR 129 H -0.00 0.18 -0.14 -0.55 8.28 7.77 2wheA1 THR 129 HA 0.04 0.02 0.17 -0.75 4.39 3.87 2wheA1 THR 129 HB -0.03 0.02 -0.00 -0.04 4.32 4.26 2wheA1 THR 129 HG23 -0.02 0.02 -0.11 -0.04 1.22 1.07 2wheA1 GLY 130 H -0.07 0.07 -0.37 -0.55 8.43 7.51 2wheA1 GLY 130 HA2 -0.09 0.09 0.29 -0.51 4.01 3.79 2wheA1 GLY 130 HA3 -0.24 0.01 0.21 -0.51 4.01 3.48 2wheA1 TYR 131 H 0.02 0.36 -0.39 -0.55 8.29 7.72 2wheA1 TYR 131 HA -0.05 0.17 0.76 -0.75 4.56 4.69 2wheA1 TYR 131 HB2 -0.09 0.06 0.02 -0.04 3.06 3.00 2wheA1 TYR 131 HB3 -0.21 -0.01 0.04 -0.04 2.98 2.75 2wheA1 TYR 131 HD2 -0.01 0.07 -0.01 -0.04 7.15 7.16 2wheA1 TYR 131 HE2 -0.01 0.05 -0.00 -0.04 6.85 6.84 2wheA1 PHE 132 H 0.29 0.40 -0.14 -0.55 8.34 8.34 2wheA1 PHE 132 HA 0.03 0.08 0.63 -0.75 4.62 4.60 2wheA1 PHE 132 HB2 -0.01 0.07 0.08 -0.04 3.15 3.24 2wheA1 PHE 132 HB3 0.00 -0.03 -0.14 -0.04 3.06 2.85 2wheA1 PHE 132 HD2 0.01 0.16 -0.12 -0.04 7.28 7.29 2wheA1 PHE 132 HE2 -0.09 -0.01 -0.26 -0.04 7.38 6.97 2wheA1 PHE 132 HZ -0.42 -0.04 -0.13 -0.04 7.32 6.68 2wheA1 ASP 133 H 0.02 0.54 0.45 -0.55 8.40 8.86 2wheA1 ASP 133 HA 0.05 0.12 0.68 -0.75 4.63 4.73 2wheA1 ASP 133 HB2 0.04 -0.00 0.20 -0.04 2.71 2.90 2wheA1 ASP 133 HB3 0.03 0.03 0.13 -0.04 2.70 2.85 2wheA1 ALA 134 H 0.17 0.31 0.26 -0.55 8.40 8.59 2wheA1 ALA 134 HA 0.08 0.10 0.41 -0.75 4.34 4.17 2wheA1 ALA 134 HB3 0.07 0.07 -0.17 -0.04 1.41 1.34 2wheA1 ILE 135 H 0.05 0.31 0.08 -0.55 8.25 8.14 2wheA1 ILE 135 HA 0.05 0.02 0.88 -0.75 4.18 4.37 2wheA1 ILE 135 HB -0.02 0.01 0.06 -0.04 1.89 1.90 2wheA1 ILE 135 HG12 -0.18 -0.03 -0.05 -0.04 1.49 1.19 2wheA1 ILE 135 HG13 0.01 0.02 -0.47 -0.04 1.21 0.72 2wheA1 ILE 135 HG23 -0.04 -0.03 -0.19 -0.04 0.93 0.63 2wheA1 ILE 135 HD13 -0.12 -0.01 -0.10 -0.04 0.88 0.61 2wheA1 ALA 136 H 0.01 0.64 0.21 -0.55 8.40 8.71 2wheA1 ALA 136 HA 0.01 0.09 0.57 -0.75 4.34 4.25 2wheA1 ALA 136 HB3 -0.04 -0.03 0.03 -0.04 1.41 1.33 2wheA1 ASP 137 H -0.00 0.19 0.13 -0.55 8.40 8.17 2wheA1 ASP 137 HA -0.01 0.14 0.55 -0.75 4.63 4.55 2wheA1 ASP 137 HB2 0.00 0.13 0.12 -0.04 2.71 2.91 2wheA1 ASP 137 HB3 0.00 -0.02 0.16 -0.04 2.70 2.80 2wheA1 PRO 138 HA -0.02 0.05 0.28 -0.51 4.44 4.24 2wheA1 PRO 138 HB2 -0.01 0.02 -0.02 -0.04 2.28 2.24 2wheA1 PRO 138 HB3 -0.02 -0.00 0.10 -0.04 2.02 2.06 2wheA1 PRO 138 HG2 -0.00 -0.03 -0.09 -0.04 2.03 1.87 2wheA1 PRO 138 HG3 -0.01 0.07 -0.23 -0.04 2.03 1.82 2wheA1 PRO 138 HD2 -0.01 0.01 0.19 -0.04 3.68 3.83 2wheA1 PRO 138 HD3 -0.02 0.35 0.28 -0.04 3.65 4.21 2wheA1 ALA 139 H -0.00 0.09 -0.33 -0.55 8.40 7.61 2wheA1 ALA 139 HA 0.00 0.12 0.46 -0.75 4.34 4.16 2wheA1 ALA 139 HB3 0.00 0.00 0.03 -0.04 1.41 1.40 2wheA1 GLU 140 H -0.00 0.33 -0.44 -0.55 8.60 7.94 2wheA1 GLU 140 HA 0.01 0.21 0.84 -0.75 4.29 4.59 2wheA1 GLU 140 HB2 0.01 0.07 0.03 -0.04 2.09 2.15 2wheA1 GLU 140 HB3 0.01 -0.01 0.12 -0.04 1.99 2.07 2wheA1 GLU 140 HG2 0.00 -0.12 -0.13 -0.04 2.34 2.06 2wheA1 GLU 140 HG3 0.01 0.01 -0.01 -0.04 2.34 2.32 2wheA1 VAL 141 H -0.00 0.33 -0.28 -0.55 8.24 7.74 2wheA1 VAL 141 HA 0.01 0.12 0.82 -0.75 4.13 4.32 2wheA1 VAL 141 HB -0.00 -0.09 -0.09 -0.04 2.12 1.89 2wheA1 VAL 141 HG13 -0.02 0.03 -0.20 -0.04 0.97 0.74 2wheA1 VAL 141 HG23 -0.01 0.08 -0.13 -0.04 0.95 0.85 2wheA1 ALA 142 H 0.01 0.12 0.11 -0.55 8.40 8.10 2wheA1 ALA 142 HA 0.01 0.13 0.35 -0.75 4.34 4.08 2wheA1 ALA 142 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 2wheA1 ALA 143 H 0.01 0.08 -0.11 -0.55 8.40 7.84 2wheA1 ALA 143 HA 0.01 0.18 0.87 -0.75 4.34 4.65 2wheA1 ALA 143 HB3 0.02 0.01 -0.03 -0.04 1.41 1.36 2wheA1 SER 144 H 0.02 0.15 0.09 -0.55 8.46 8.17 2wheA1 SER 144 HA 0.01 0.06 0.48 -0.75 4.49 4.29 2wheA1 SER 144 HB2 0.02 -0.06 0.11 -0.04 3.95 3.97 2wheA1 SER 144 HB3 0.01 0.02 0.08 -0.04 3.93 4.00 2wheA1 LYS 145 H 0.03 0.02 0.11 -0.55 8.42 8.03 2wheA1 LYS 145 HA 0.08 0.26 0.39 -0.75 4.32 4.29 2wheA1 LYS 145 HB2 0.06 -0.08 0.01 -0.04 1.87 1.82 2wheA1 LYS 145 HB3 0.10 0.05 -0.29 -0.04 1.79 1.61 2wheA1 LYS 145 HG2 0.23 0.12 -0.02 -0.04 1.46 1.75 2wheA1 LYS 145 HG3 0.06 -0.05 0.05 -0.04 1.46 1.48 2wheA1 LYS 145 HD2 0.07 -0.08 0.02 -0.04 1.69 1.66 2wheA1 LYS 145 HD3 0.19 -0.06 -0.01 -0.04 1.68 1.76 2wheA1 LYS 145 HE2 -0.06 0.10 -0.01 -0.04 2.99 2.97 2wheA1 LYS 145 HE3 -0.06 -0.08 -0.02 -0.04 2.99 2.79 2wheA1 PRO 146 HA 0.06 0.14 0.31 -0.51 4.44 4.44 2wheA1 PRO 146 HB2 0.02 0.06 0.02 -0.04 2.28 2.34 2wheA1 PRO 146 HB3 0.03 -0.05 0.16 -0.04 2.02 2.12 2wheA1 PRO 146 HG2 0.02 0.06 -0.04 -0.04 2.03 2.03 2wheA1 PRO 146 HG3 0.02 0.03 0.06 -0.04 2.03 2.10 2wheA1 PRO 146 HD2 0.02 0.14 -0.00 -0.04 3.68 3.80 2wheA1 PRO 146 HD3 0.02 0.03 0.39 -0.04 3.65 4.06 2wheA1 ALA 147 H 0.04 0.44 0.13 -0.55 8.40 8.46 2wheA1 ALA 147 HA 0.03 0.14 0.52 -0.75 4.34 4.28 2wheA1 ALA 147 HB3 0.03 0.02 -0.10 -0.04 1.41 1.32 2wheA1 PRO 148 HA 0.15 0.10 0.42 -0.51 4.44 4.60 2wheA1 PRO 148 HB2 0.05 -0.03 -0.09 -0.04 2.28 2.18 2wheA1 PRO 148 HB3 0.04 0.14 -0.15 -0.04 2.02 2.01 2wheA1 PRO 148 HG2 0.03 -0.03 -0.03 -0.04 2.03 1.96 2wheA1 PRO 148 HG3 0.03 0.20 -0.06 -0.04 2.03 2.16 2wheA1 PRO 148 HD2 0.03 0.03 0.19 -0.04 3.68 3.90 2wheA1 PRO 148 HD3 0.03 0.23 0.18 -0.04 3.65 4.05 2wheA1 ASP 149 H 0.04 0.14 -0.44 -0.55 8.40 7.59 2wheA1 ASP 149 HA 0.02 0.09 0.19 -0.75 4.63 4.18 2wheA1 ASP 149 HB2 0.01 0.15 0.03 -0.04 2.71 2.86 2wheA1 ASP 149 HB3 0.01 -0.02 0.00 -0.04 2.70 2.65 2wheA1 ILE 150 H -0.00 0.19 -0.29 -0.55 8.25 7.59 2wheA1 ILE 150 HA -0.07 0.08 0.25 -0.75 4.18 3.68 2wheA1 ILE 150 HB -0.08 0.01 -0.07 -0.04 1.89 1.70 2wheA1 ILE 150 HG12 -0.22 -0.06 -0.49 -0.04 1.49 0.68 2wheA1 ILE 150 HG13 -0.23 -0.01 -0.17 -0.04 1.21 0.76 2wheA1 ILE 150 HG23 -0.32 0.02 -0.17 -0.04 0.93 0.42 2wheA1 ILE 150 HD13 -0.07 0.05 -0.26 -0.04 0.88 0.55 2wheA1 PHE 151 H 0.07 0.24 -0.23 -0.55 8.34 7.87 2wheA1 PHE 151 HA 0.00 0.02 0.47 -0.75 4.62 4.36 2wheA1 PHE 151 HB2 -0.01 0.18 0.01 -0.04 3.15 3.28 2wheA1 PHE 151 HB3 -0.01 0.04 -0.07 -0.04 3.06 2.98 2wheA1 PHE 151 HD2 0.00 0.02 -0.14 -0.04 7.28 7.13 2wheA1 PHE 151 HE2 0.01 -0.00 -0.12 -0.04 7.38 7.23 2wheA1 PHE 151 HZ 0.03 -0.07 -0.09 -0.04 7.32 7.14 2wheA1 ILE 152 H 0.05 0.47 -0.16 -0.55 8.25 8.06 2wheA1 ILE 152 HA -0.14 0.07 0.41 -0.75 4.18 3.76 2wheA1 ILE 152 HB -0.05 0.03 0.09 -0.04 1.89 1.92 2wheA1 ILE 152 HG12 -0.04 0.10 0.07 -0.04 1.49 1.58 2wheA1 ILE 152 HG13 0.02 0.06 -0.01 -0.04 1.21 1.24 2wheA1 ILE 152 HG23 -0.29 -0.00 -0.06 -0.04 0.93 0.53 2wheA1 ILE 152 HD13 0.01 -0.01 -0.08 -0.04 0.88 0.76 2wheA1 ALA 153 H -0.05 0.57 -0.14 -0.55 8.40 8.23 2wheA1 ALA 153 HA -0.00 0.03 0.28 -0.75 4.34 3.90 2wheA1 ALA 153 HB3 -0.01 0.00 0.03 -0.04 1.41 1.39 2wheA1 ALA 154 H -0.04 0.46 -0.27 -0.55 8.40 8.01 2wheA1 ALA 154 HA 0.03 -0.03 0.27 -0.75 4.34 3.86 2wheA1 ALA 154 HB3 0.01 0.00 -0.10 -0.04 1.41 1.28 2wheA1 ALA 155 H 0.03 0.57 -0.19 -0.55 8.40 8.26 2wheA1 ALA 155 HA 0.08 -0.00 0.35 -0.75 4.34 4.01 2wheA1 ALA 155 HB3 0.03 0.03 -0.16 -0.04 1.41 1.27 2wheA1 HIS 156 H 0.01 0.57 -0.13 -0.55 8.41 8.32 2wheA1 HIS 156 HA 0.03 0.10 0.33 -0.75 4.63 4.34 2wheA1 HIS 156 HB2 0.03 0.05 0.11 -0.04 3.26 3.41 2wheA1 HIS 156 HB3 0.03 -0.06 -0.00 -0.04 3.20 3.12 2wheA1 HIS 156 HD2 0.04 0.30 -0.02 -0.04 6.97 7.24 2wheA1 HIS 156 HE1 0.03 -0.05 -0.02 -0.04 7.75 7.67 2wheA1 ALA 157 H 0.11 0.47 -0.34 -0.55 8.40 8.09 2wheA1 ALA 157 HA 0.07 0.01 0.31 -0.75 4.34 3.97 2wheA1 ALA 157 HB3 0.06 -0.01 0.02 -0.04 1.41 1.44 2wheA1 VAL 158 H 0.08 0.40 -0.50 -0.55 8.24 7.67 2wheA1 VAL 158 HA 0.05 0.19 0.81 -0.75 4.13 4.42 2wheA1 VAL 158 HB 0.04 -0.03 0.10 -0.04 2.12 2.19 2wheA1 VAL 158 HG13 0.07 -0.01 -0.29 -0.04 0.97 0.69 2wheA1 VAL 158 HG23 0.06 0.02 -0.13 -0.04 0.95 0.86 2wheA1 GLY 159 H 0.07 0.45 -0.22 -0.55 8.43 8.19 2wheA1 GLY 159 HA2 0.03 0.01 0.28 -0.51 4.01 3.82 2wheA1 GLY 159 HA3 0.03 0.05 0.44 -0.51 4.01 4.01 2wheA1 VAL 160 H 0.10 0.48 -0.10 -0.55 8.24 8.16 2wheA1 VAL 160 HA 0.06 0.14 0.80 -0.75 4.13 4.37 2wheA1 VAL 160 HB 0.06 -0.02 -0.04 -0.04 2.12 2.07 2wheA1 VAL 160 HG13 0.03 0.05 -0.33 -0.04 0.97 0.67 2wheA1 VAL 160 HG23 0.07 0.00 -0.34 -0.04 0.95 0.65 2wheA1 ALA 161 H 0.09 0.14 0.07 -0.55 8.40 8.15 2wheA1 ALA 161 HA 0.21 0.19 0.74 -0.75 4.34 4.73 2wheA1 ALA 161 HB3 0.10 0.01 0.07 -0.04 1.41 1.55 2wheA1 PRO 162 HA 0.07 0.04 0.28 -0.51 4.44 4.32 2wheA1 PRO 162 HB2 0.04 0.23 -0.24 -0.04 2.28 2.27 2wheA1 PRO 162 HB3 0.04 -0.08 -0.13 -0.04 2.02 1.81 2wheA1 PRO 162 HG2 0.00 0.20 0.12 -0.04 2.03 2.31 2wheA1 PRO 162 HG3 -0.07 -0.03 0.06 -0.04 2.03 1.95 2wheA1 PRO 162 HD2 0.11 0.09 0.21 -0.04 3.68 4.05 2wheA1 PRO 162 HD3 0.04 0.20 0.17 -0.04 3.65 4.01 2wheA1 SER 163 H 0.09 0.07 -0.35 -0.55 8.46 7.73 2wheA1 SER 163 HA 0.12 0.39 0.36 -0.75 4.49 4.61 2wheA1 SER 163 HB2 0.08 0.05 0.08 -0.04 3.95 4.13 2wheA1 SER 163 HB3 0.07 -0.01 0.07 -0.04 3.93 4.02 2wheA1 GLU 164 H 0.14 0.47 -0.53 -0.55 8.60 8.13 2wheA1 GLU 164 HA 0.30 0.18 0.70 -0.75 4.29 4.72 2wheA1 GLU 164 HB2 0.08 0.11 -0.01 -0.04 2.09 2.24 2wheA1 GLU 164 HB3 0.04 -0.07 0.20 -0.04 1.99 2.12 2wheA1 GLU 164 HG2 0.12 0.07 -0.02 -0.04 2.34 2.47 2wheA1 GLU 164 HG3 0.11 -0.11 -0.03 -0.04 2.34 2.26 2wheA1 SER 165 H 0.20 0.58 -0.24 -0.55 8.46 8.45 2wheA1 SER 165 HA -0.03 0.19 1.03 -0.75 4.49 4.92 2wheA1 SER 165 HB2 0.07 0.06 -0.01 -0.04 3.95 4.03 2wheA1 SER 165 HB3 0.03 -0.02 -0.18 -0.04 3.93 3.72 2wheA1 ILE 166 H -0.19 0.56 0.38 -0.55 8.25 8.45 2wheA1 ILE 166 HA -0.02 0.28 0.98 -0.75 4.18 4.67 2wheA1 ILE 166 HB -0.55 -0.04 0.15 -0.04 1.89 1.42 2wheA1 ILE 166 HG12 0.01 0.09 0.03 -0.04 1.49 1.58 2wheA1 ILE 166 HG13 -0.42 -0.02 -0.13 -0.04 1.21 0.60 2wheA1 ILE 166 HG23 -0.29 -0.02 -0.21 -0.04 0.93 0.37 2wheA1 ILE 166 HD13 -1.01 -0.01 -0.04 -0.04 0.88 -0.23 2wheA1 GLY 167 H -0.13 0.68 0.12 -0.55 8.43 8.56 2wheA1 GLY 167 HA2 -0.11 0.26 0.98 -0.51 4.01 4.63 2wheA1 GLY 167 HA3 -0.25 -0.05 0.24 -0.51 4.01 3.44 2wheA1 LEU 168 H -0.15 0.56 0.30 -0.55 8.37 8.52 2wheA1 LEU 168 HA -0.11 0.37 0.92 -0.75 4.35 4.79 2wheA1 LEU 168 HB2 -0.35 -0.11 0.12 -0.04 1.64 1.26 2wheA1 LEU 168 HB3 -0.48 0.02 0.01 -0.04 1.64 1.15 2wheA1 LEU 168 HG -0.67 0.00 -0.21 -0.04 1.64 0.72 2wheA1 LEU 168 HD13 -1.09 -0.01 -0.11 -0.04 0.93 -0.32 2wheA1 LEU 168 HD23 -0.55 0.05 -0.18 -0.04 0.89 0.17 2wheA1 GLU 169 H 0.10 0.53 0.22 -0.55 8.60 8.90 2wheA1 GLU 169 HA 0.14 0.07 0.80 -0.75 4.29 4.54 2wheA1 GLU 169 HB2 0.00 0.12 -0.32 -0.04 2.09 1.85 2wheA1 GLU 169 HB3 0.07 -0.15 -0.11 -0.04 1.99 1.75 2wheA1 GLU 169 HG2 0.26 0.22 -0.15 -0.04 2.34 2.62 2wheA1 GLU 169 HG3 0.14 0.07 -0.22 -0.04 2.34 2.29 2wheA1 ASP 170 H 0.12 0.09 0.15 -0.55 8.40 8.21 2wheA1 ASP 170 HA 0.09 0.31 0.98 -0.75 4.63 5.25 2wheA1 ASP 170 HB2 0.10 0.11 0.26 -0.04 2.71 3.14 2wheA1 ASP 170 HB3 0.14 0.13 0.00 -0.04 2.70 2.93 2wheA1 SER 171 H 0.07 0.06 0.02 -0.55 8.46 8.07 2wheA1 SER 171 HA 0.04 0.31 0.96 -0.75 4.49 5.04 2wheA1 SER 171 HB2 0.04 0.06 0.11 -0.04 3.95 4.12 2wheA1 SER 171 HB3 0.06 0.06 -0.05 -0.04 3.93 3.96 2wheA1 GLN 172 H 0.02 0.26 0.14 -0.55 8.47 8.34 2wheA1 GLN 172 HA 0.01 0.19 0.54 -0.75 4.36 4.36 2wheA1 GLN 172 HB2 0.01 0.33 0.23 -0.04 2.15 2.69 2wheA1 GLN 172 HB3 0.01 -0.10 0.11 -0.04 2.02 2.00 2wheA1 GLN 172 HG2 0.00 0.14 0.08 -0.04 2.40 2.58 2wheA1 GLN 172 HG3 0.00 0.08 0.00 -0.04 2.39 2.43 2wheA1 GLN 172 HE21 0.00 -0.00 -0.04 -0.04 6.97 6.89 2wheA1 GLN 172 HE22 -0.00 0.08 -0.02 -0.04 7.69 7.71 2wheA1 ALA 173 H 0.03 0.10 -0.08 -0.55 8.40 7.90 2wheA1 ALA 173 HA 0.03 0.15 0.42 -0.75 4.34 4.19 2wheA1 ALA 173 HB3 0.04 0.01 -0.09 -0.04 1.41 1.33 2wheA1 GLY 174 H 0.06 -0.01 -0.35 -0.55 8.43 7.58 2wheA1 GLY 174 HA2 0.18 0.05 0.41 -0.51 4.01 4.14 2wheA1 GLY 174 HA3 0.13 -0.04 0.26 -0.51 4.01 3.85 2wheA1 ILE 175 H 0.01 0.59 -0.11 -0.55 8.25 8.19 2wheA1 ILE 175 HA -0.09 0.00 0.38 -0.75 4.18 3.72 2wheA1 ILE 175 HB -0.01 0.13 0.16 -0.04 1.89 2.13 2wheA1 ILE 175 HG12 0.01 -0.03 -0.10 -0.04 1.49 1.33 2wheA1 ILE 175 HG13 0.01 0.00 -0.15 -0.04 1.21 1.03 2wheA1 ILE 175 HG23 -0.03 0.02 -0.14 -0.04 0.93 0.74 2wheA1 ILE 175 HD13 -0.01 0.01 -0.18 -0.04 0.88 0.66 2wheA1 GLN 176 H -0.01 0.48 -0.18 -0.55 8.47 8.22 2wheA1 GLN 176 HA -0.02 0.04 0.40 -0.75 4.36 4.02 2wheA1 GLN 176 HB2 -0.00 0.03 0.13 -0.04 2.15 2.27 2wheA1 GLN 176 HB3 0.01 0.02 0.20 -0.04 2.02 2.22 2wheA1 GLN 176 HG2 0.01 -0.05 0.01 -0.04 2.40 2.32 2wheA1 GLN 176 HG3 0.00 0.07 -0.08 -0.04 2.39 2.35 2wheA1 GLN 176 HE21 -0.01 0.02 -0.00 -0.04 6.97 6.94 2wheA1 GLN 176 HE22 -0.00 0.00 0.01 -0.04 7.69 7.65 2wheA1 ALA 177 H 0.02 0.40 -0.14 -0.55 8.40 8.14 2wheA1 ALA 177 HA 0.05 0.16 0.16 -0.75 4.34 3.96 2wheA1 ALA 177 HB3 0.24 -0.06 -0.05 -0.04 1.41 1.50 2wheA1 ILE 178 H -0.29 0.52 -0.19 -0.55 8.25 7.75 2wheA1 ILE 178 HA -0.50 -0.06 0.44 -0.75 4.18 3.30 2wheA1 ILE 178 HB -0.28 0.12 0.06 -0.04 1.89 1.75 2wheA1 ILE 178 HG12 -1.50 -0.06 -0.09 -0.04 1.49 -0.21 2wheA1 ILE 178 HG13 -1.17 0.10 -0.02 -0.04 1.21 0.08 2wheA1 ILE 178 HG23 -0.24 0.04 -0.42 -0.04 0.93 0.27 2wheA1 ILE 178 HD13 -0.30 -0.01 -0.35 -0.04 0.88 0.18 2wheA1 LYS 179 H -0.11 0.64 -0.05 -0.55 8.42 8.34 2wheA1 LYS 179 HA -0.06 0.15 0.38 -0.75 4.32 4.04 2wheA1 LYS 179 HB2 -0.04 0.07 0.21 -0.04 1.87 2.07 2wheA1 LYS 179 HB3 -0.03 -0.04 -0.00 -0.04 1.79 1.67 2wheA1 LYS 179 HG2 -0.05 0.02 0.04 -0.04 1.46 1.43 2wheA1 LYS 179 HG3 -0.06 0.11 0.03 -0.04 1.46 1.50 2wheA1 LYS 179 HD2 -0.03 -0.07 -0.09 -0.04 1.69 1.46 2wheA1 LYS 179 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.58 2wheA1 LYS 179 HE2 -0.03 0.05 -0.06 -0.04 2.99 2.91 2wheA1 LYS 179 HE3 -0.03 -0.01 -0.12 -0.04 2.99 2.79 2wheA1 ASP 180 H -0.03 0.62 -0.12 -0.55 8.40 8.33 2wheA1 ASP 180 HA -0.01 0.07 0.41 -0.75 4.63 4.35 2wheA1 ASP 180 HB2 0.01 0.10 0.12 -0.04 2.71 2.89 2wheA1 ASP 180 HB3 0.01 -0.10 0.11 -0.04 2.70 2.68 2wheA1 SER 181 H -0.02 0.42 -0.37 -0.55 8.46 7.95 2wheA1 SER 181 HA 0.02 0.03 0.72 -0.75 4.49 4.50 2wheA1 SER 181 HB2 0.05 -0.13 0.02 -0.04 3.95 3.85 2wheA1 SER 181 HB3 0.08 0.07 0.15 -0.04 3.93 4.19 2wheA1 GLY 182 H -0.01 0.52 -0.26 -0.55 8.43 8.14 2wheA1 GLY 182 HA2 -0.00 0.05 0.30 -0.51 4.01 3.85 2wheA1 GLY 182 HA3 0.02 0.01 0.71 -0.51 4.01 4.24 2wheA1 ALA 183 H -0.01 0.02 -0.23 -0.55 8.40 7.64 2wheA1 ALA 183 HA 0.09 0.35 0.47 -0.75 4.34 4.49 2wheA1 ALA 183 HB3 -0.01 -0.07 -0.15 -0.04 1.41 1.14 2wheA1 LEU 184 H 0.13 0.68 0.33 -0.55 8.37 8.97 2wheA1 LEU 184 HA -0.04 0.21 0.79 -0.75 4.35 4.56 2wheA1 LEU 184 HB2 0.01 0.09 0.10 -0.04 1.64 1.79 2wheA1 LEU 184 HB3 0.21 -0.08 0.23 -0.04 1.64 1.95 2wheA1 LEU 184 HG -0.02 0.02 -0.32 -0.04 1.64 1.29 2wheA1 LEU 184 HD13 -0.11 0.01 0.04 -0.04 0.93 0.83 2wheA1 LEU 184 HD23 -0.00 -0.01 -0.10 -0.04 0.89 0.74 2wheA1 PRO 185 HA -0.11 0.18 0.64 -0.51 4.44 4.65 2wheA1 PRO 185 HB2 -0.05 -0.06 -0.13 -0.04 2.28 2.01 2wheA1 PRO 185 HB3 -0.12 -0.04 0.02 -0.04 2.02 1.84 2wheA1 PRO 185 HG2 -0.05 -0.03 0.09 -0.04 2.03 2.00 2wheA1 PRO 185 HG3 -0.07 0.05 0.04 -0.04 2.03 2.00 2wheA1 PRO 185 HD2 -0.05 0.08 0.23 -0.04 3.68 3.90 2wheA1 PRO 185 HD3 -0.07 0.41 0.20 -0.04 3.65 4.16 2wheA1 ILE 186 H -0.05 0.70 0.32 -0.55 8.25 8.67 2wheA1 ILE 186 HA 0.07 0.28 0.79 -0.75 4.18 4.56 2wheA1 ILE 186 HB 0.10 -0.08 0.10 -0.04 1.89 1.97 2wheA1 ILE 186 HG12 0.02 0.08 -0.09 -0.04 1.49 1.46 2wheA1 ILE 186 HG13 -0.04 0.02 -0.34 -0.04 1.21 0.81 2wheA1 ILE 186 HG23 0.36 -0.01 -0.18 -0.04 0.93 1.06 2wheA1 ILE 186 HD13 -0.04 -0.02 -0.08 -0.04 0.88 0.71 2wheA1 GLY 187 H 0.07 0.59 0.14 -0.55 8.43 8.68 2wheA1 GLY 187 HA2 0.10 0.18 0.67 -0.51 4.01 4.46 2wheA1 GLY 187 HA3 0.05 -0.03 0.23 -0.51 4.01 3.75 2wheA1 VAL 188 H 0.10 0.48 0.29 -0.55 8.24 8.57 2wheA1 VAL 188 HA -0.10 0.31 0.75 -0.75 4.13 4.33 2wheA1 VAL 188 HB -0.27 0.02 -0.12 -0.04 2.12 1.70 2wheA1 VAL 188 HG13 0.18 0.00 -0.03 -0.04 0.97 1.08 2wheA1 VAL 188 HG23 -0.10 -0.02 -0.28 -0.04 0.95 0.51 2wheA1 GLY 189 H -0.07 0.73 0.16 -0.55 8.43 8.70 2wheA1 GLY 189 HA2 -0.02 0.04 0.36 -0.51 4.01 3.88 2wheA1 GLY 189 HA3 -0.00 0.05 0.72 -0.51 4.01 4.26 2wheA1 ARG 190 H -0.01 0.18 0.13 -0.55 8.46 8.21 2wheA1 ARG 190 HA -0.03 0.29 0.75 -0.75 4.34 4.60 2wheA1 ARG 190 HB2 -0.01 -0.11 0.07 -0.04 1.90 1.80 2wheA1 ARG 190 HB3 -0.02 0.00 0.03 -0.04 1.80 1.77 2wheA1 ARG 190 HG2 -0.03 0.15 -0.22 -0.04 1.67 1.54 2wheA1 ARG 190 HG3 -0.02 -0.02 -0.09 -0.04 1.67 1.51 2wheA1 ARG 190 HD2 -0.02 -0.03 -0.01 -0.04 3.22 3.12 2wheA1 ARG 190 HD3 -0.02 0.06 -0.02 -0.04 3.22 3.19 2wheA1 PRO 191 HA -0.01 0.13 0.35 -0.51 4.44 4.40 2wheA1 PRO 191 HB2 -0.01 0.02 -0.12 -0.04 2.28 2.13 2wheA1 PRO 191 HB3 -0.01 0.18 0.10 -0.04 2.02 2.24 2wheA1 PRO 191 HG2 -0.01 -0.01 0.05 -0.04 2.03 2.02 2wheA1 PRO 191 HG3 -0.01 0.12 0.06 -0.04 2.03 2.16 2wheA1 PRO 191 HD2 -0.02 0.08 0.21 -0.04 3.68 3.90 2wheA1 PRO 191 HD3 -0.02 0.22 0.15 -0.04 3.65 3.96 2wheA1 GLU 192 H -0.01 0.11 -0.27 -0.55 8.60 7.88 2wheA1 GLU 192 HA -0.01 0.11 0.40 -0.75 4.29 4.04 2wheA1 GLU 192 HB2 -0.01 -0.06 -0.01 -0.04 2.09 1.97 2wheA1 GLU 192 HB3 -0.01 0.05 -0.06 -0.04 1.99 1.94 2wheA1 GLU 192 HG2 -0.01 0.03 0.00 -0.04 2.34 2.32 2wheA1 GLU 192 HG3 -0.01 0.04 0.02 -0.04 2.34 2.35 2wheA1 ASP 193 H -0.01 0.22 -0.30 -0.55 8.40 7.76 2wheA1 ASP 193 HA -0.00 0.15 0.67 -0.75 4.63 4.69 2wheA1 ASP 193 HB2 0.00 0.03 0.13 -0.04 2.71 2.84 2wheA1 ASP 193 HB3 0.01 -0.04 0.07 -0.04 2.70 2.69 2wheA1 LEU 194 H -0.00 0.34 0.02 -0.55 8.37 8.18 2wheA1 LEU 194 HA 0.01 0.04 0.42 -0.75 4.35 4.06 2wheA1 LEU 194 HB2 0.00 0.08 -0.17 -0.04 1.64 1.51 2wheA1 LEU 194 HB3 0.01 -0.01 -0.18 -0.04 1.64 1.42 2wheA1 LEU 194 HG 0.01 -0.06 -0.12 -0.04 1.64 1.43 2wheA1 LEU 194 HD13 0.02 0.07 -0.34 -0.04 0.93 0.64 2wheA1 LEU 194 HD23 0.02 0.08 -0.57 -0.04 0.89 0.38 2wheA1 GLY 195 H -0.00 0.40 0.05 -0.55 8.43 8.33 2wheA1 GLY 195 HA2 -0.01 0.04 0.28 -0.51 4.01 3.81 2wheA1 GLY 195 HA3 -0.01 0.16 0.80 -0.51 4.01 4.46 2wheA1 ASP 196 H -0.01 0.17 0.11 -0.55 8.40 8.12 2wheA1 ASP 196 HA -0.01 0.20 0.80 -0.75 4.63 4.87 2wheA1 ASP 196 HB2 -0.01 -0.02 0.03 -0.04 2.71 2.67 2wheA1 ASP 196 HB3 -0.01 0.03 0.03 -0.04 2.70 2.72 2wheA1 ASP 197 H -0.01 0.03 -0.27 -0.55 8.40 7.60 2wheA1 ASP 197 HA -0.01 0.25 0.80 -0.75 4.63 4.92 2wheA1 ASP 197 HB2 -0.02 0.07 0.13 -0.04 2.71 2.85 2wheA1 ASP 197 HB3 -0.01 -0.03 -0.07 -0.04 2.70 2.54 2wheA1 ILE 198 H -0.01 0.13 -0.21 -0.55 8.25 7.61 2wheA1 ILE 198 HA -0.02 0.25 0.72 -0.75 4.18 4.39 2wheA1 ILE 198 HB -0.01 0.16 0.04 -0.04 1.89 2.04 2wheA1 ILE 198 HG12 0.01 0.04 -0.54 -0.04 1.49 0.96 2wheA1 ILE 198 HG13 -0.00 -0.05 -0.22 -0.04 1.21 0.89 2wheA1 ILE 198 HG23 -0.03 -0.02 -0.20 -0.04 0.93 0.65 2wheA1 ILE 198 HD13 -0.01 -0.04 -0.30 -0.04 0.88 0.49 2wheA1 VAL 199 H 0.00 0.25 0.12 -0.55 8.24 8.06 2wheA1 VAL 199 HA 0.04 0.08 0.70 -0.75 4.13 4.20 2wheA1 VAL 199 HB 0.05 0.06 0.17 -0.04 2.12 2.36 2wheA1 VAL 199 HG13 0.19 -0.01 -0.15 -0.04 0.97 0.96 2wheA1 VAL 199 HG23 0.00 0.01 0.02 -0.04 0.95 0.94 2wheA1 ILE 200 H 0.05 0.25 0.16 -0.55 8.25 8.15 2wheA1 ILE 200 HA 0.04 0.22 0.80 -0.75 4.18 4.49 2wheA1 ILE 200 HB -0.01 -0.01 -0.08 -0.04 1.89 1.74 2wheA1 ILE 200 HG12 0.02 -0.06 -0.34 -0.04 1.49 1.06 2wheA1 ILE 200 HG13 0.01 0.11 -0.75 -0.04 1.21 0.54 2wheA1 ILE 200 HG23 -0.03 -0.04 -0.53 -0.04 0.93 0.29 2wheA1 ILE 200 HD13 -0.00 -0.02 -0.30 -0.04 0.88 0.52 2wheA1 VAL 201 H -0.07 0.70 0.21 -0.55 8.24 8.54 2wheA1 VAL 201 HA -0.27 0.21 0.90 -0.75 4.13 4.22 2wheA1 VAL 201 HB -0.46 -0.06 0.12 -0.04 2.12 1.68 2wheA1 VAL 201 HG13 -0.23 0.02 -0.17 -0.04 0.97 0.55 2wheA1 VAL 201 HG23 -0.48 0.02 -0.12 -0.04 0.95 0.34 2wheA1 PRO 202 HA -0.15 0.26 0.55 -0.51 4.44 4.60 2wheA1 PRO 202 HB2 -0.14 -0.01 -0.00 -0.04 2.28 2.10 2wheA1 PRO 202 HB3 -0.15 0.05 0.12 -0.04 2.02 1.99 2wheA1 PRO 202 HG2 -0.58 -0.02 0.10 -0.04 2.03 1.49 2wheA1 PRO 202 HG3 -0.31 0.06 0.09 -0.04 2.03 1.82 2wheA1 PRO 202 HD2 -1.08 0.09 0.26 -0.04 3.68 2.90 2wheA1 PRO 202 HD3 -0.39 0.20 0.17 -0.04 3.65 3.59 2wheA1 ASP 203 H -0.24 0.26 -0.02 -0.55 8.40 7.86 2wheA1 ASP 203 HA -0.09 0.18 0.53 -0.75 4.63 4.50 2wheA1 ASP 203 HB2 -0.06 -0.05 0.15 -0.04 2.71 2.71 2wheA1 ASP 203 HB3 -0.05 0.16 -0.06 -0.04 2.70 2.71 2wheA1 THR 204 H -0.03 0.21 0.14 -0.55 8.28 8.04 2wheA1 THR 204 HA -0.26 0.09 0.29 -0.75 4.39 3.76 2wheA1 THR 204 HB 0.30 0.06 0.10 -0.04 4.32 4.74 2wheA1 THR 204 HG23 0.32 0.05 0.06 -0.04 1.22 1.61 2wheA1 SER 205 H 0.01 0.02 -0.32 -0.55 8.46 7.63 2wheA1 SER 205 HA 0.01 0.09 0.22 -0.75 4.49 4.05 2wheA1 SER 205 HB2 -0.08 0.02 0.03 -0.04 3.95 3.87 2wheA1 SER 205 HB3 -0.04 -0.03 0.01 -0.04 3.93 3.83 2wheA1 HIS 206 H 0.07 0.34 -0.44 -0.55 8.41 7.83 2wheA1 HIS 206 HA -0.12 0.10 0.50 -0.75 4.63 4.35 2wheA1 HIS 206 HB2 -0.30 0.13 0.07 -0.04 3.26 3.12 2wheA1 HIS 206 HB3 -0.44 -0.00 0.10 -0.04 3.20 2.81 2wheA1 HIS 206 HD2 -0.15 -0.04 -0.04 -0.04 6.97 6.70 2wheA1 HIS 206 HE1 -0.10 0.02 0.01 -0.04 7.75 7.63 2wheA1 TYR 207 H 0.11 0.47 -0.40 -0.55 8.29 7.93 2wheA1 TYR 207 HA 0.15 0.09 0.66 -0.75 4.56 4.72 2wheA1 TYR 207 HB2 0.11 0.20 0.17 -0.04 3.06 3.50 2wheA1 TYR 207 HB3 0.10 -0.02 0.04 -0.04 2.98 3.05 2wheA1 TYR 207 HD2 0.14 0.03 -0.06 -0.04 7.15 7.22 2wheA1 TYR 207 HE2 0.09 0.01 -0.16 -0.04 6.85 6.74 2wheA1 THR 208 H 0.27 0.33 0.04 -0.55 8.28 8.36 2wheA1 THR 208 HA 0.13 0.24 0.86 -0.75 4.39 4.87 2wheA1 THR 208 HB 0.09 -0.05 0.10 -0.04 4.32 4.42 2wheA1 THR 208 HG23 0.04 0.04 -0.12 -0.04 1.22 1.14 2wheA1 LEU 209 H 0.10 0.20 0.10 -0.55 8.37 8.23 2wheA1 LEU 209 HA 0.15 0.14 0.40 -0.75 4.35 4.28 2wheA1 LEU 209 HB2 0.07 0.06 0.08 -0.04 1.64 1.81 2wheA1 LEU 209 HB3 0.06 -0.05 0.09 -0.04 1.64 1.71 2wheA1 LEU 209 HG 0.05 -0.02 -0.19 -0.04 1.64 1.44 2wheA1 LEU 209 HD13 0.11 0.01 -0.02 -0.04 0.93 0.99 2wheA1 LEU 209 HD23 0.00 0.02 -0.13 -0.04 0.89 0.74 2wheA1 GLU 210 H 0.10 0.07 -0.14 -0.55 8.60 8.08 2wheA1 GLU 210 HA 0.09 0.13 0.37 -0.75 4.29 4.12 2wheA1 GLU 210 HB2 0.07 0.04 0.08 -0.04 2.09 2.24 2wheA1 GLU 210 HB3 0.11 -0.05 0.06 -0.04 1.99 2.07 2wheA1 GLU 210 HG2 0.11 0.01 -0.20 -0.04 2.34 2.21 2wheA1 GLU 210 HG3 0.07 0.04 0.01 -0.04 2.34 2.42 2wheA1 PHE 211 H 0.27 0.06 -0.24 -0.55 8.34 7.87 2wheA1 PHE 211 HA 0.08 0.05 0.40 -0.75 4.62 4.40 2wheA1 PHE 211 HB2 0.09 -0.03 0.14 -0.04 3.15 3.30 2wheA1 PHE 211 HB3 0.11 0.04 0.18 -0.04 3.06 3.35 2wheA1 PHE 211 HD2 0.11 -0.01 -0.03 -0.04 7.28 7.31 2wheA1 PHE 211 HE2 0.07 0.00 -0.08 -0.04 7.38 7.33 2wheA1 PHE 211 HZ 0.03 0.01 -0.06 -0.04 7.32 7.26 2wheA1 LEU 212 H 0.18 0.55 -0.09 -0.55 8.37 8.46 2wheA1 LEU 212 HA -0.12 0.02 0.42 -0.75 4.35 3.92 2wheA1 LEU 212 HB2 0.15 0.10 0.09 -0.04 1.64 1.93 2wheA1 LEU 212 HB3 -0.37 0.00 -0.02 -0.04 1.64 1.21 2wheA1 LEU 212 HG 0.07 0.10 -0.12 -0.04 1.64 1.65 2wheA1 LEU 212 HD13 -0.28 -0.00 -0.11 -0.04 0.93 0.49 2wheA1 LEU 212 HD23 0.11 -0.02 -0.07 -0.04 0.89 0.87 2wheA1 LYS 213 H 0.16 0.50 -0.22 -0.55 8.42 8.31 2wheA1 LYS 213 HA 0.35 0.04 0.37 -0.75 4.32 4.32 2wheA1 LYS 213 HB2 0.10 0.09 0.17 -0.04 1.87 2.19 2wheA1 LYS 213 HB3 0.08 -0.03 0.01 -0.04 1.79 1.81 2wheA1 LYS 213 HG2 -0.04 0.01 0.02 -0.04 1.46 1.41 2wheA1 LYS 213 HG3 0.12 0.10 0.02 -0.04 1.46 1.66 2wheA1 LYS 213 HD2 0.02 -0.09 -0.13 -0.04 1.69 1.44 2wheA1 LYS 213 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.60 2wheA1 LYS 213 HE2 -0.10 0.03 -0.01 -0.04 2.99 2.86 2wheA1 LYS 213 HE3 -0.15 0.05 -0.04 -0.04 2.99 2.81 2wheA1 GLU 214 H 0.03 0.48 -0.11 -0.55 8.60 8.45 2wheA1 GLU 214 HA 0.03 0.01 0.44 -0.75 4.29 4.02 2wheA1 GLU 214 HB2 -0.12 0.09 0.21 -0.04 2.09 2.23 2wheA1 GLU 214 HB3 -0.03 -0.05 0.02 -0.04 1.99 1.90 2wheA1 GLU 214 HG2 0.04 -0.04 0.04 -0.04 2.34 2.34 2wheA1 GLU 214 HG3 0.06 0.20 0.11 -0.04 2.34 2.66 2wheA1 VAL 215 H -0.27 0.60 -0.06 -0.55 8.24 7.96 2wheA1 VAL 215 HA -0.14 -0.01 0.41 -0.75 4.13 3.64 2wheA1 VAL 215 HB -0.22 0.11 0.12 -0.04 2.12 2.09 2wheA1 VAL 215 HG13 -0.08 -0.00 -0.11 -0.04 0.97 0.73 2wheA1 VAL 215 HG23 -0.74 0.01 0.02 -0.04 0.95 0.20 2wheA1 TRP 216 H 0.22 0.54 -0.20 -0.55 7.97 7.99 2wheA1 TRP 216 HA -0.03 0.04 0.37 -0.75 4.62 4.24 2wheA1 TRP 216 HB2 0.13 0.04 0.12 -0.04 3.23 3.48 2wheA1 TRP 216 HB3 0.15 0.09 0.18 -0.04 3.23 3.61 2wheA1 TRP 216 HD1 0.07 0.03 -0.13 -0.04 7.22 7.14 2wheA1 TRP 216 HE1 0.05 0.12 -0.16 -0.04 10.20 10.18 2wheA1 TRP 216 HE3 -0.09 -0.04 -0.05 -0.04 7.59 7.36 2wheA1 TRP 216 HZ2 0.06 0.05 -0.07 -0.04 7.44 7.44 2wheA1 TRP 216 HZ3 -0.05 0.10 -0.20 -0.04 7.13 6.94 2wheA1 TRP 216 HH2 0.04 0.22 -0.12 -0.04 7.19 7.29 2wheA1 LEU 217 H 0.21 0.53 -0.10 -0.55 8.37 8.46 2wheA1 LEU 217 HA 0.04 0.05 0.40 -0.75 4.35 4.08 2wheA1 LEU 217 HB2 0.07 0.06 0.16 -0.04 1.64 1.89 2wheA1 LEU 217 HB3 0.04 -0.06 0.03 -0.04 1.64 1.61 2wheA1 LEU 217 HG 0.22 0.11 0.10 -0.04 1.64 2.03 2wheA1 LEU 217 HD13 0.07 -0.03 -0.03 -0.04 0.93 0.90 2wheA1 LEU 217 HD23 0.14 -0.00 0.00 -0.04 0.89 0.99 2wheA1 GLN 218 H -0.02 0.60 -0.14 -0.55 8.47 8.36 2wheA1 GLN 218 HA -0.04 -0.02 0.43 -0.75 4.36 3.98 2wheA1 GLN 218 HB2 -0.06 0.10 0.16 -0.04 2.15 2.31 2wheA1 GLN 218 HB3 -0.04 -0.08 0.04 -0.04 2.02 1.91 2wheA1 GLN 218 HG2 -0.01 -0.08 0.03 -0.04 2.40 2.30 2wheA1 GLN 218 HG3 -0.01 0.11 0.08 -0.04 2.39 2.52 2wheA1 GLN 218 HE21 0.01 -0.07 -0.07 -0.04 6.97 6.81 2wheA1 GLN 218 HE22 0.01 -0.00 -0.03 -0.04 7.69 7.62 2wheA1 LYS 219 H -0.14 0.50 -0.25 -0.55 8.42 7.98 2wheA1 LYS 219 HA -0.13 0.03 0.54 -0.75 4.32 4.00 2wheA1 LYS 219 HB2 -0.25 0.16 0.15 -0.04 1.87 1.89 2wheA1 LYS 219 HB3 -0.25 -0.02 0.08 -0.04 1.79 1.55 2wheA1 LYS 219 HG2 -0.11 -0.04 0.02 -0.04 1.46 1.29 2wheA1 LYS 219 HG3 -0.10 -0.05 0.01 -0.04 1.46 1.28 2wheA1 LYS 219 HD2 -0.09 0.71 0.17 -0.04 1.69 2.43 2wheA1 LYS 219 HD3 -0.07 -0.12 0.01 -0.04 1.68 1.45 2wheA1 LYS 219 HE2 -0.05 -0.03 -0.07 -0.04 2.99 2.80 2wheA1 LYS 219 HE3 -0.06 -0.03 -0.33 -0.04 2.99 2.53 2wheA1 GLN 220 H -0.22 0.32 -0.28 -0.55 8.47 7.74 2wheA1 GLN 220 HA -0.27 0.08 0.55 -0.75 4.36 3.97 2wheA1 GLN 220 HB2 -0.14 0.08 0.11 -0.04 2.15 2.15 2wheA1 GLN 220 HB3 -0.11 -0.07 0.07 -0.04 2.02 1.86 2wheA1 GLN 220 HG2 -0.54 -0.01 0.01 -0.04 2.40 1.82 2wheA1 GLN 220 HG3 -0.69 0.18 -0.03 -0.04 2.39 1.81 2wheA1 GLN 220 HE21 0.16 -0.00 -0.02 -0.04 6.97 7.07 2wheA1 GLN 220 HE22 -0.08 -0.00 0.00 -0.04 7.69 7.57 2wheA1 LYS 221 H -0.10 0.24 -0.44 -0.55 8.42 7.56 2wheA1 LYS 221 HA -0.06 0.17 0.65 -0.75 4.32 4.33 2wheA1 LYS 221 HB2 -0.04 0.01 -0.01 -0.04 1.87 1.80 2wheA1 LYS 221 HB3 -0.04 0.08 0.08 -0.04 1.79 1.87 2wheA1 LYS 221 HG2 -0.03 -0.00 0.06 -0.04 1.46 1.44 2wheA1 LYS 221 HG3 -0.02 -0.04 0.02 -0.04 1.46 1.38 2wheA1 LYS 221 HD2 -0.02 -0.06 0.02 -0.04 1.69 1.59 2wheA1 LYS 221 HD3 -0.02 -0.00 0.03 -0.04 1.68 1.65 2wheA1 LYS 221 HE2 -0.04 0.10 0.03 -0.04 2.99 3.04 2wheA1 LYS 221 HE3 -0.03 -0.02 0.02 -0.04 2.99 2.92