============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TRP 11 1.040 -11.228 3.674 -7.612 -99.200 -91.000 TRP6 11 1.020 -10.314 3.944 -5.466 -99.200 -91.000 PHE 23 1.000 -10.077 6.061 4.866 -99.200 -91.000 HIS 36 0.900 11.881 4.815 -8.300 -99.200 -91.000 HIS 39 0.900 0.268 9.094 -0.206 -99.200 -91.000 PHE 41 1.000 -6.050 5.815 0.973 -99.200 -91.000 PHE 43 1.000 -8.446 1.435 -1.465 -99.200 -91.000 HIS 54 0.900 9.278 12.993 -11.724 -99.200 -91.000 TYR 67 0.840 5.708 7.248 -10.563 -99.200 -91.000 PHE 73 1.000 -4.909 -9.925 -6.925 -99.200 -91.000 PHE 74 1.000 -1.214 -8.864 -3.528 -99.200 -91.000 TYR 89 0.840 20.230 -3.786 7.982 -99.200 -91.000 HIS 91 0.900 13.327 5.030 6.067 -99.200 -91.000 PHE 93 1.000 9.785 -1.545 7.651 -99.200 -91.000 PHE 105 1.000 4.921 -1.389 1.703 -99.200 -91.000 TRP 116 1.040 3.432 2.137 7.525 -99.200 -91.000 TRP6 116 1.020 5.320 2.803 6.298 -99.200 -91.000 TYR 125 0.840 -4.077 -11.726 13.249 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aweA6 MET 22 H 0.04 0.19 0.02 -0.55 8.47 8.17 1aweA6 MET 22 HA 0.22 0.06 0.14 -0.75 4.52 4.18 1aweA6 MET 22 HB3 -0.07 0.05 0.01 -0.04 2.03 1.98 1aweA6 MET 22 HG3 -0.14 0.02 -0.02 -0.04 2.56 2.37 1aweA6 MET 22 HE3 -0.22 -0.01 0.01 -0.04 2.10 1.83 1aweA6 MET 22 HB2 -0.08 -0.01 -0.09 -0.04 2.15 1.92 1aweA6 MET 22 HG2 0.07 -0.00 -0.03 -0.04 2.63 2.63 1aweA6 ASN 23 H -0.09 0.21 0.11 -0.55 8.53 8.21 1aweA6 ASN 23 HA -0.14 0.21 0.60 -0.75 4.76 4.67 1aweA6 ASN 23 HB3 -0.08 0.06 0.08 -0.04 2.79 2.80 1aweA6 ASN 23 HD21 -0.07 0.11 -0.08 -0.04 7.03 6.95 1aweA6 ASN 23 HD22 -0.06 0.06 0.04 -0.04 7.74 7.74 1aweA6 ASN 23 HB2 -0.08 0.09 -0.03 -0.04 2.88 2.82 1aweA6 GLU 24 H -0.11 0.11 0.06 -0.55 8.60 8.11 1aweA6 GLU 24 HA -0.12 0.17 0.34 -0.75 4.29 3.93 1aweA6 GLU 24 HB3 -0.09 0.04 0.07 -0.04 1.99 1.97 1aweA6 GLU 24 HG3 -0.19 -0.05 -0.14 -0.04 2.34 1.92 1aweA6 GLU 24 HB2 -0.16 0.07 0.01 -0.04 2.09 1.97 1aweA6 GLU 24 HG2 -0.10 -0.05 0.05 -0.04 2.34 2.20 1aweA6 ILE 25 H -0.17 -0.08 -0.85 -0.55 8.25 6.60 1aweA6 ILE 25 HA -0.30 0.20 0.53 -0.75 4.18 3.85 1aweA6 ILE 25 HB -0.30 -0.17 -0.09 -0.04 1.89 1.29 1aweA6 ILE 25 HG13 -3.13 -0.01 -0.11 -0.04 1.21 -2.08 1aweA6 ILE 25 HG23 0.36 0.05 -0.22 -0.04 0.93 1.09 1aweA6 ILE 25 HD13 -0.08 0.03 -0.12 -0.04 0.88 0.67 1aweA6 ILE 25 HG12 -0.74 0.02 -0.15 -0.04 1.49 0.58 1aweA6 GLN 26 H -0.15 0.25 -0.27 -0.55 8.47 7.76 1aweA6 GLN 26 HA -0.11 -0.02 0.36 -0.75 4.36 3.84 1aweA6 GLN 26 HB3 -0.21 0.01 0.10 -0.04 2.02 1.88 1aweA6 GLN 26 HG3 -0.41 -0.01 0.10 -0.04 2.39 2.03 1aweA6 GLN 26 HE21 -0.42 -0.04 -0.01 -0.04 6.97 6.46 1aweA6 GLN 26 HE22 -0.51 -0.01 -0.01 -0.04 7.69 7.12 1aweA6 GLN 26 HB2 -0.19 0.08 0.24 -0.04 2.15 2.24 1aweA6 GLN 26 HG2 -0.61 -0.08 0.11 -0.04 2.40 1.78 1aweA6 LYS 27 H -0.10 0.08 -1.02 -0.55 8.42 6.82 1aweA6 LYS 27 HA -0.04 0.48 0.78 -0.75 4.32 4.78 1aweA6 LYS 27 HB3 -0.06 -0.10 0.07 -0.04 1.79 1.67 1aweA6 LYS 27 HG3 -0.04 0.18 0.05 -0.04 1.46 1.61 1aweA6 LYS 27 HD3 -0.06 -0.08 -0.07 -0.04 1.68 1.42 1aweA6 LYS 27 HE3 -0.09 -0.10 -0.21 -0.04 2.99 2.54 1aweA6 LYS 27 HB2 -0.09 0.00 -0.03 -0.04 1.87 1.71 1aweA6 LYS 27 HG2 -0.05 -0.09 -0.01 -0.04 1.46 1.27 1aweA6 LYS 27 HD2 -0.08 0.13 -0.11 -0.04 1.69 1.58 1aweA6 LYS 27 HE2 -0.06 0.32 -0.23 -0.04 2.99 2.99 1aweA6 ASN 28 H -0.01 0.35 -0.50 -0.55 8.53 7.83 1aweA6 ASN 28 HA 0.02 -0.11 0.28 -0.75 4.76 4.20 1aweA6 ASN 28 HB3 -0.05 0.06 -0.00 -0.04 2.79 2.76 1aweA6 ASN 28 HD21 0.10 0.37 0.07 -0.04 7.03 7.53 1aweA6 ASN 28 HD22 0.08 0.05 0.06 -0.04 7.74 7.90 1aweA6 ASN 28 HB2 -0.12 0.04 -0.23 -0.04 2.88 2.52 1aweA6 ILE 29 H 0.07 0.35 -0.00 -0.55 8.25 8.11 1aweA6 ILE 29 HA 0.15 0.05 0.91 -0.75 4.18 4.53 1aweA6 ILE 29 HB 0.36 -0.25 0.10 -0.04 1.89 2.06 1aweA6 ILE 29 HG13 0.09 -0.03 0.13 -0.04 1.21 1.36 1aweA6 ILE 29 HG23 0.42 0.04 -0.16 -0.04 0.93 1.19 1aweA6 ILE 29 HD13 0.10 0.01 -0.20 -0.04 0.88 0.75 1aweA6 ILE 29 HG12 0.23 -0.03 0.02 -0.04 1.49 1.67 1aweA6 ASP 30 H 0.13 -0.14 0.28 -0.55 8.40 8.13 1aweA6 ASP 30 HA 0.07 0.39 0.95 -0.75 4.63 5.29 1aweA6 ASP 30 HB3 0.06 -0.15 0.35 -0.04 2.70 2.92 1aweA6 ASP 30 HB2 0.04 0.17 0.17 -0.04 2.71 3.04 1aweA6 GLY 31 H 0.09 0.06 0.23 -0.55 8.43 8.27 1aweA6 GLY 31 HA2 0.11 0.30 0.73 -0.51 4.01 4.64 1aweA6 GLY 31 HA3 0.08 0.03 0.35 -0.51 4.01 3.95 1aweA6 TRP 32 H 0.25 -0.14 -0.14 -0.55 7.97 7.39 1aweA6 TRP 32 HA 0.08 -0.07 0.29 -0.75 4.62 4.18 1aweA6 TRP 32 HB3 0.05 0.09 -0.29 -0.04 3.23 3.03 1aweA6 TRP 32 HD1 0.05 0.00 -0.07 -0.04 7.22 7.16 1aweA6 TRP 32 HE1 0.04 -0.00 -0.54 -0.04 10.20 9.66 1aweA6 TRP 32 HE3 0.18 -0.09 -0.02 -0.04 7.59 7.63 1aweA6 TRP 32 HZ2 -0.04 0.02 0.15 -0.04 7.44 7.53 1aweA6 TRP 32 HZ3 0.52 -0.05 -0.04 -0.04 7.13 7.52 1aweA6 TRP 32 HH2 -0.33 0.13 0.08 -0.04 7.19 7.03 1aweA6 TRP 32 HB2 0.07 -0.03 -0.02 -0.04 3.23 3.20 1aweA6 GLU 33 H 0.02 -0.23 -0.63 -0.55 8.60 7.21 1aweA6 GLU 33 HA -0.01 0.17 0.27 -0.75 4.29 3.97 1aweA6 GLU 33 HB3 -0.02 -0.02 0.06 -0.04 1.99 1.97 1aweA6 GLU 33 HG3 -0.09 0.03 -0.15 -0.04 2.34 2.09 1aweA6 GLU 33 HB2 -0.05 0.01 0.11 -0.04 2.09 2.12 1aweA6 GLU 33 HG2 -0.13 -0.08 -0.18 -0.04 2.34 1.91 1aweA6 GLY 34 H -0.07 0.21 0.16 -0.55 8.43 8.18 1aweA6 GLY 34 HA2 -0.11 -0.02 0.28 -0.51 4.01 3.64 1aweA6 GLY 34 HA3 -0.20 0.18 0.91 -0.51 4.01 4.40 1aweA6 LYS 35 H -0.04 0.09 0.21 -0.55 8.42 8.13 1aweA6 LYS 35 HA 0.01 0.23 0.99 -0.75 4.32 4.79 1aweA6 LYS 35 HB3 -0.00 -0.01 0.04 -0.04 1.79 1.77 1aweA6 LYS 35 HG3 0.05 -0.05 -0.26 -0.04 1.46 1.16 1aweA6 LYS 35 HD3 0.03 0.05 0.00 -0.04 1.68 1.72 1aweA6 LYS 35 HE3 0.01 0.03 -0.04 -0.04 2.99 2.95 1aweA6 LYS 35 HB2 0.00 0.04 0.05 -0.04 1.87 1.92 1aweA6 LYS 35 HG2 0.02 0.02 -0.08 -0.04 1.46 1.37 1aweA6 LYS 35 HD2 0.04 -0.08 -0.29 -0.04 1.69 1.32 1aweA6 LYS 35 HE2 0.02 0.02 -0.03 -0.04 2.99 2.96 1aweA6 ASP 36 H 0.09 0.18 0.21 -0.55 8.40 8.34 1aweA6 ASP 36 HA 0.22 0.19 0.40 -0.75 4.63 4.69 1aweA6 ASP 36 HB3 0.13 -0.24 -0.02 -0.04 2.70 2.52 1aweA6 ASP 36 HB2 0.09 0.03 -0.38 -0.04 2.71 2.40 1aweA6 ILE 37 H 0.19 0.06 0.07 -0.55 8.25 8.02 1aweA6 ILE 37 HA 0.68 0.28 0.55 -0.75 4.18 4.94 1aweA6 ILE 37 HB 0.05 -0.16 0.21 -0.04 1.89 1.94 1aweA6 ILE 37 HG13 -0.01 0.07 -0.05 -0.04 1.21 1.18 1aweA6 ILE 37 HG23 -0.12 0.07 0.00 -0.04 0.93 0.84 1aweA6 ILE 37 HD13 0.01 0.00 0.04 -0.04 0.88 0.90 1aweA6 ILE 37 HG12 -0.21 0.07 0.02 -0.04 1.49 1.33 1aweA6 GLY 38 H 0.07 0.16 0.04 -0.55 8.43 8.16 1aweA6 GLY 38 HA2 0.06 0.04 0.47 -0.51 4.01 4.07 1aweA6 GLY 38 HA3 0.05 0.08 0.15 -0.51 4.01 3.78 1aweA6 GLN 39 H 0.06 0.02 -0.08 -0.55 8.47 7.93 1aweA6 GLN 39 HA 0.02 0.25 0.70 -0.75 4.36 4.58 1aweA6 GLN 39 HB3 0.02 -0.01 0.04 -0.04 2.02 2.02 1aweA6 GLN 39 HG3 0.05 -0.26 0.03 -0.04 2.39 2.17 1aweA6 GLN 39 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.91 1aweA6 GLN 39 HE22 0.02 0.06 -0.05 -0.04 7.69 7.68 1aweA6 GLN 39 HB2 0.02 0.10 0.03 -0.04 2.15 2.26 1aweA6 GLN 39 HG2 0.04 0.00 0.02 -0.04 2.40 2.42 1aweA6 CYS 40 H 0.05 -0.12 -0.15 -0.55 8.50 7.73 1aweA6 CYS 40 HA 0.02 0.25 0.72 -0.75 4.58 4.82 1aweA6 CYS 40 HB3 0.03 -0.00 -0.05 -0.04 2.97 2.91 1aweA6 CYS 40 HB2 0.02 0.08 -0.02 -0.04 2.97 3.01 1aweA6 CYS 41 H 0.04 -0.10 -0.36 -0.55 8.50 7.53 1aweA6 CYS 41 HA 0.01 -0.03 0.19 -0.75 4.58 3.99 1aweA6 CYS 41 HB3 0.01 0.24 0.39 -0.04 2.97 3.57 1aweA6 CYS 41 HB2 0.01 -0.04 -0.05 -0.04 2.97 2.85 1aweA6 ASN 42 H -0.01 -0.11 0.17 -0.55 8.53 8.03 1aweA6 ASN 42 HA 0.05 -0.22 0.30 -0.75 4.76 4.13 1aweA6 ASN 42 HB3 0.02 0.13 0.36 -0.04 2.79 3.27 1aweA6 ASN 42 HD21 0.01 -0.10 0.17 -0.04 7.03 7.08 1aweA6 ASN 42 HD22 -0.03 -0.09 0.12 -0.04 7.74 7.70 1aweA6 ASN 42 HB2 0.07 -0.01 -0.30 -0.04 2.88 2.60 1aweA6 GLU 43 H -0.07 -0.09 0.19 -0.55 8.60 8.08 1aweA6 GLU 43 HA -0.03 0.12 0.47 -0.75 4.29 4.09 1aweA6 GLU 43 HB3 0.05 0.11 0.13 -0.04 1.99 2.24 1aweA6 GLU 43 HG3 -0.00 -0.09 0.16 -0.04 2.34 2.37 1aweA6 GLU 43 HB2 -0.12 -0.08 0.22 -0.04 2.09 2.06 1aweA6 GLU 43 HG2 0.07 0.00 0.09 -0.04 2.34 2.46 1aweA6 PHE 44 H -0.29 0.11 -0.03 -0.55 8.34 7.58 1aweA6 PHE 44 HA -0.07 0.19 0.34 -0.75 4.62 4.32 1aweA6 PHE 44 HB3 -0.79 0.18 -0.24 -0.04 3.06 2.17 1aweA6 PHE 44 HD2 -0.15 -0.07 -0.22 -0.04 7.28 6.79 1aweA6 PHE 44 HE2 0.01 0.02 -0.02 -0.04 7.38 7.34 1aweA6 PHE 44 HZ 0.02 0.03 -0.01 -0.04 7.32 7.31 1aweA6 PHE 44 HB2 -1.11 0.04 -0.10 -0.04 3.15 1.94 1aweA6 ILE 45 H 0.01 0.11 0.22 -0.55 8.25 8.04 1aweA6 ILE 45 HA -0.19 0.02 0.38 -0.75 4.18 3.64 1aweA6 ILE 45 HB 0.01 0.01 -0.18 -0.04 1.89 1.68 1aweA6 ILE 45 HG13 -0.01 -0.22 -0.17 -0.04 1.21 0.77 1aweA6 ILE 45 HG23 -0.01 0.02 -0.21 -0.04 0.93 0.69 1aweA6 ILE 45 HD13 -0.00 0.04 -0.10 -0.04 0.88 0.78 1aweA6 ILE 45 HG12 -0.07 0.02 0.01 -0.04 1.49 1.39 1aweA6 MET 46 H 0.02 0.28 -0.03 -0.55 8.47 8.19 1aweA6 MET 46 HA 0.07 0.23 0.97 -0.75 4.52 5.04 1aweA6 MET 46 HB3 0.04 0.01 -0.10 -0.04 2.03 1.93 1aweA6 MET 46 HG3 0.02 -0.01 -0.15 -0.04 2.56 2.39 1aweA6 MET 46 HE3 -0.16 0.01 -0.10 -0.04 2.10 1.81 1aweA6 MET 46 HB2 0.07 0.06 -0.04 -0.04 2.15 2.20 1aweA6 MET 46 HG2 0.02 -0.10 0.13 -0.04 2.63 2.64 1aweA6 GLU 47 H 0.20 0.22 0.08 -0.55 8.60 8.55 1aweA6 GLU 47 HA 0.46 0.24 1.07 -0.75 4.29 5.30 1aweA6 GLU 47 HB3 0.49 0.02 -0.04 -0.04 1.99 2.42 1aweA6 GLU 47 HG3 0.25 -0.03 0.24 -0.04 2.34 2.75 1aweA6 GLU 47 HB2 0.49 -0.01 -0.01 -0.04 2.09 2.52 1aweA6 GLU 47 HG2 0.41 0.07 0.04 -0.04 2.34 2.82 1aweA6 GLY 48 H 0.21 0.69 0.26 -0.55 8.43 9.05 1aweA6 GLY 48 HA2 0.11 0.05 0.48 -0.51 4.01 4.14 1aweA6 GLY 48 HA3 0.10 -0.00 0.26 -0.51 4.01 3.86 1aweA6 THR 49 H 0.00 0.18 0.17 -0.55 8.28 8.09 1aweA6 THR 49 HA -0.38 -0.03 1.21 -0.75 4.39 4.43 1aweA6 THR 49 HB -1.09 0.03 0.00 -0.04 4.32 3.22 1aweA6 THR 49 HG23 -0.12 -0.00 0.07 -0.04 1.22 1.13 1aweA6 LEU 50 H -0.43 0.41 0.34 -0.55 8.37 8.15 1aweA6 LEU 50 HA -0.31 0.20 0.99 -0.75 4.35 4.49 1aweA6 LEU 50 HB3 -0.66 -0.12 0.04 -0.04 1.64 0.87 1aweA6 LEU 50 HG -5.42 0.02 -0.25 -0.04 1.64 -4.05 1aweA6 LEU 50 HD13 -1.41 -0.01 -0.21 -0.04 0.93 -0.75 1aweA6 LEU 50 HD23 -1.82 -0.01 -0.12 -0.04 0.89 -1.10 1aweA6 LEU 50 HB2 -1.11 0.07 0.05 -0.04 1.64 0.61 1aweA6 THR 51 H 0.19 0.29 0.35 -0.55 8.28 8.57 1aweA6 THR 51 HA 0.08 0.10 1.00 -0.75 4.39 4.81 1aweA6 THR 51 HB 0.07 0.16 0.26 -0.04 4.32 4.77 1aweA6 THR 51 HG23 0.07 -0.00 -0.22 -0.04 1.22 1.02 1aweA6 ARG 52 H 0.08 0.83 0.49 -0.55 8.46 9.31 1aweA6 ARG 52 HA 0.05 0.39 0.88 -0.75 4.34 4.91 1aweA6 ARG 52 HB3 0.08 -0.09 0.19 -0.04 1.80 1.94 1aweA6 ARG 52 HG3 -0.04 -0.02 -0.08 -0.04 1.67 1.48 1aweA6 ARG 52 HD3 0.05 -0.08 -0.13 -0.04 3.22 3.02 1aweA6 ARG 52 HB2 0.07 0.00 -0.01 -0.04 1.90 1.92 1aweA6 ARG 52 HG2 -0.03 0.05 -0.05 -0.04 1.67 1.59 1aweA6 ARG 52 HD2 -0.01 0.05 -0.09 -0.04 3.22 3.13 1aweA6 VAL 53 H 0.01 0.77 0.19 -0.55 8.24 8.66 1aweA6 VAL 53 HA 0.02 0.00 0.72 -0.75 4.13 4.11 1aweA6 VAL 53 HB -0.03 0.11 0.08 -0.04 2.12 2.24 1aweA6 VAL 53 HG13 -0.03 -0.01 0.02 -0.04 0.97 0.91 1aweA6 VAL 53 HG23 0.03 -0.02 -0.10 -0.04 0.95 0.82 1aweA6 GLY 54 H 0.03 0.10 0.06 -0.55 8.43 8.08 1aweA6 GLY 54 HA2 -0.01 0.15 0.48 -0.51 4.01 4.12 1aweA6 GLY 54 HA3 -0.00 0.05 0.27 -0.51 4.01 3.82 1aweA6 ALA 55 H 0.03 -0.06 0.21 -0.55 8.40 8.03 1aweA6 ALA 55 HA 0.04 0.07 0.33 -0.75 4.34 4.03 1aweA6 ALA 55 HB3 0.14 0.02 -0.04 -0.04 1.41 1.49 1aweA6 LYS 56 H 0.05 -0.02 0.25 -0.55 8.42 8.15 1aweA6 LYS 56 HA -0.05 -0.01 0.45 -0.75 4.32 3.95 1aweA6 LYS 56 HB3 -0.21 0.14 0.61 -0.04 1.79 2.29 1aweA6 LYS 56 HG3 -0.11 -0.02 -0.00 -0.04 1.46 1.29 1aweA6 LYS 56 HD3 -0.03 -0.05 -0.02 -0.04 1.68 1.53 1aweA6 LYS 56 HE3 -0.03 -0.01 -0.00 -0.04 2.99 2.91 1aweA6 LYS 56 HB2 -0.06 -0.04 -0.19 -0.04 1.87 1.54 1aweA6 LYS 56 HG2 -0.12 0.01 0.07 -0.04 1.46 1.38 1aweA6 LYS 56 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.59 1aweA6 LYS 56 HE2 -0.05 0.04 0.02 -0.04 2.99 2.96 1aweA6 HIS 57 H 0.04 0.37 0.32 -0.55 8.41 8.60 1aweA6 HIS 57 HA -0.04 0.12 0.62 -0.75 4.63 4.58 1aweA6 HIS 57 HB3 -0.00 0.06 0.07 -0.04 3.20 3.29 1aweA6 HIS 57 HD2 -0.05 -0.11 0.08 -0.04 6.97 6.84 1aweA6 HIS 57 HE1 0.01 -0.01 -0.07 -0.04 7.75 7.63 1aweA6 HIS 57 HB2 0.01 -0.08 -0.07 -0.04 3.26 3.09 1aweA6 GLU 58 H 0.01 0.36 0.36 -0.55 8.60 8.79 1aweA6 GLU 58 HA 0.05 0.01 1.19 -0.75 4.29 4.79 1aweA6 GLU 58 HB3 0.02 -0.05 0.05 -0.04 1.99 1.98 1aweA6 GLU 58 HG3 0.01 -0.15 -0.35 -0.04 2.34 1.82 1aweA6 GLU 58 HB2 -0.01 0.11 -0.00 -0.04 2.09 2.15 1aweA6 GLU 58 HG2 0.03 0.00 -0.06 -0.04 2.34 2.27 1aweA6 ARG 59 H 0.01 0.36 0.20 -0.55 8.46 8.49 1aweA6 ARG 59 HA 0.05 0.01 0.63 -0.75 4.34 4.28 1aweA6 ARG 59 HB3 0.08 -0.01 -0.13 -0.04 1.80 1.70 1aweA6 ARG 59 HG3 0.16 -0.08 -0.18 -0.04 1.67 1.53 1aweA6 ARG 59 HD3 0.16 -0.06 -0.25 -0.04 3.22 3.03 1aweA6 ARG 59 HB2 0.08 0.21 -0.37 -0.04 1.90 1.78 1aweA6 ARG 59 HG2 0.09 0.26 0.18 -0.04 1.67 2.16 1aweA6 ARG 59 HD2 0.08 0.01 -0.28 -0.04 3.22 2.99 1aweA6 HIS 60 H 0.13 0.27 0.08 -0.55 8.41 8.35 1aweA6 HIS 60 HA -0.05 -0.07 0.64 -0.75 4.63 4.39 1aweA6 HIS 60 HB3 -0.10 -0.01 0.05 -0.04 3.20 3.09 1aweA6 HIS 60 HD2 -0.21 0.02 -0.17 -0.04 6.97 6.57 1aweA6 HIS 60 HE1 -0.02 0.01 -0.07 -0.04 7.75 7.63 1aweA6 HIS 60 HB2 -0.04 0.03 0.09 -0.04 3.26 3.31 1aweA6 ILE 61 H -0.21 0.07 0.60 -0.55 8.25 8.16 1aweA6 ILE 61 HA 0.00 0.02 0.70 -0.75 4.18 4.15 1aweA6 ILE 61 HB -0.44 0.07 0.13 -0.04 1.89 1.61 1aweA6 ILE 61 HG13 -0.86 -0.07 -0.01 -0.04 1.21 0.23 1aweA6 ILE 61 HG23 -0.21 -0.01 -0.04 -0.04 0.93 0.63 1aweA6 ILE 61 HD13 0.14 0.01 -0.17 -0.04 0.88 0.82 1aweA6 ILE 61 HG12 -0.39 -0.08 0.20 -0.04 1.49 1.17 1aweA6 PHE 62 H 0.09 0.59 0.23 -0.55 8.34 8.70 1aweA6 PHE 62 HA 0.15 0.25 0.86 -0.75 4.62 5.12 1aweA6 PHE 62 HB3 0.26 -0.05 0.19 -0.04 3.06 3.43 1aweA6 PHE 62 HD2 0.48 0.12 0.16 -0.04 7.28 8.01 1aweA6 PHE 62 HE2 0.07 -0.07 -0.02 -0.04 7.38 7.31 1aweA6 PHE 62 HZ -0.32 -0.12 -0.06 -0.04 7.32 6.78 1aweA6 PHE 62 HB2 0.18 0.03 -0.22 -0.04 3.15 3.09 1aweA6 LEU 63 H 0.05 0.27 0.16 -0.55 8.37 8.31 1aweA6 LEU 63 HA -0.15 -0.17 0.80 -0.75 4.35 4.08 1aweA6 LEU 63 HB3 -0.01 0.05 0.14 -0.04 1.64 1.78 1aweA6 LEU 63 HG 0.03 -0.34 -0.04 -0.04 1.64 1.25 1aweA6 LEU 63 HD13 0.03 -0.05 -0.48 -0.04 0.93 0.39 1aweA6 LEU 63 HD23 0.02 0.03 -0.13 -0.04 0.89 0.77 1aweA6 LEU 63 HB2 -0.02 -0.01 0.11 -0.04 1.64 1.68 1aweA6 PHE 64 H -0.06 0.69 0.47 -0.55 8.34 8.88 1aweA6 PHE 64 HA -0.06 -0.06 0.78 -0.75 4.62 4.53 1aweA6 PHE 64 HB3 -0.02 -0.24 -0.03 -0.04 3.06 2.73 1aweA6 PHE 64 HD2 -0.15 -0.14 -0.50 -0.04 7.28 6.45 1aweA6 PHE 64 HE2 -0.41 -0.10 0.00 -0.04 7.38 6.83 1aweA6 PHE 64 HZ 0.73 -0.12 0.01 -0.04 7.32 7.90 1aweA6 PHE 64 HB2 -0.06 0.12 0.25 -0.04 3.15 3.42 1aweA6 ASP 65 H 0.05 0.05 0.07 -0.55 8.40 8.02 1aweA6 ASP 65 HA 0.02 0.15 0.29 -0.75 4.63 4.33 1aweA6 ASP 65 HB3 0.00 0.02 -0.07 -0.04 2.70 2.61 1aweA6 ASP 65 HB2 -0.03 -0.12 0.12 -0.04 2.71 2.64 1aweA6 GLY 66 H 0.12 -0.18 -0.70 -0.55 8.43 7.12 1aweA6 GLY 66 HA2 0.03 0.22 0.64 -0.51 4.01 4.39 1aweA6 GLY 66 HA3 0.05 0.07 0.13 -0.51 4.01 3.75 1aweA6 LEU 67 H 0.09 0.08 -0.04 -0.55 8.37 7.96 1aweA6 LEU 67 HA -0.02 0.00 0.40 -0.75 4.35 3.98 1aweA6 LEU 67 HB3 -0.02 0.19 -0.46 -0.04 1.64 1.30 1aweA6 LEU 67 HG -0.16 -0.05 -0.34 -0.04 1.64 1.06 1aweA6 LEU 67 HD13 -0.20 -0.03 -0.56 -0.04 0.93 0.10 1aweA6 LEU 67 HD23 -0.09 0.03 -0.14 -0.04 0.89 0.65 1aweA6 LEU 67 HB2 -0.03 -0.09 0.16 -0.04 1.64 1.63 1aweA6 MET 68 H -0.13 0.03 0.28 -0.55 8.47 8.10 1aweA6 MET 68 HA -0.15 -0.08 0.87 -0.75 4.52 4.41 1aweA6 MET 68 HB3 -0.03 0.05 0.02 -0.04 2.03 2.03 1aweA6 MET 68 HG3 0.01 -0.10 0.08 -0.04 2.56 2.51 1aweA6 MET 68 HE3 0.02 0.00 -0.05 -0.04 2.10 2.03 1aweA6 MET 68 HB2 -0.08 0.21 0.37 -0.04 2.15 2.61 1aweA6 MET 68 HG2 -0.01 -0.01 0.02 -0.04 2.63 2.58 1aweA6 ILE 69 H -0.41 0.27 0.22 -0.55 8.25 7.78 1aweA6 ILE 69 HA -0.25 0.08 0.95 -0.75 4.18 4.21 1aweA6 ILE 69 HB -0.39 -0.07 -0.06 -0.04 1.89 1.33 1aweA6 ILE 69 HG13 -0.25 0.05 0.03 -0.04 1.21 1.00 1aweA6 ILE 69 HG23 -1.55 0.07 -0.04 -0.04 0.93 -0.64 1aweA6 ILE 69 HD13 0.02 -0.07 -0.29 -0.04 0.88 0.49 1aweA6 ILE 69 HG12 -0.33 0.04 -0.00 -0.04 1.49 1.16 1aweA6 CYS 70 H -0.07 0.67 0.02 -0.55 8.50 8.58 1aweA6 CYS 70 HA 0.03 0.09 0.81 -0.75 4.58 4.75 1aweA6 CYS 70 HB3 0.11 0.00 -0.08 -0.04 2.97 2.96 1aweA6 CYS 70 HB2 0.05 0.07 0.07 -0.04 2.97 3.12 1aweA6 CYS 71 H 0.07 0.43 0.12 -0.55 8.50 8.57 1aweA6 CYS 71 HA 0.08 -0.12 0.95 -0.75 4.58 4.73 1aweA6 CYS 71 HB3 0.12 -0.20 0.12 -0.04 2.97 2.97 1aweA6 CYS 71 HB2 0.10 0.42 0.07 -0.04 2.97 3.52 1aweA6 LYS 72 H 0.12 0.36 0.38 -0.55 8.42 8.73 1aweA6 LYS 72 HA 0.11 0.09 0.74 -0.75 4.32 4.50 1aweA6 LYS 72 HB3 0.31 -0.04 0.05 -0.04 1.79 2.08 1aweA6 LYS 72 HG3 0.11 0.08 0.07 -0.04 1.46 1.68 1aweA6 LYS 72 HD3 0.12 -0.01 -0.04 -0.04 1.68 1.71 1aweA6 LYS 72 HE3 -0.01 -0.02 -0.08 -0.04 2.99 2.85 1aweA6 LYS 72 HB2 0.12 0.02 0.09 -0.04 1.87 2.07 1aweA6 LYS 72 HG2 0.27 -0.07 0.08 -0.04 1.46 1.69 1aweA6 LYS 72 HD2 0.06 0.00 -0.04 -0.04 1.69 1.67 1aweA6 LYS 72 HE2 0.08 -0.01 -0.05 -0.04 2.99 2.97 1aweA6 SER 73 H -0.04 0.64 0.33 -0.55 8.46 8.84 1aweA6 SER 73 HA -0.65 -0.01 0.32 -0.75 4.49 3.39 1aweA6 SER 73 HB3 0.01 0.19 0.03 -0.04 3.93 4.12 1aweA6 SER 73 HB2 -0.10 -0.03 -0.16 -0.04 3.95 3.62 1aweA6 ASN 74 H -0.99 -0.02 0.09 -0.55 8.53 7.07 1aweA6 ASN 74 HA -0.22 0.15 0.96 -0.75 4.76 4.89 1aweA6 ASN 74 HB3 -0.42 -0.06 0.12 -0.04 2.79 2.38 1aweA6 ASN 74 HD21 -0.18 0.04 -0.03 -0.04 7.03 6.81 1aweA6 ASN 74 HD22 -0.48 -0.05 -0.13 -0.04 7.74 7.05 1aweA6 ASN 74 HB2 -0.18 0.02 -0.03 -0.04 2.88 2.64 1aweA6 HIS 75 H -0.23 0.01 0.17 -0.55 8.41 7.81 1aweA6 HIS 75 HA -0.01 0.20 0.61 -0.75 4.63 4.67 1aweA6 HIS 75 HB3 0.05 -0.04 0.08 -0.04 3.20 3.25 1aweA6 HIS 75 HD2 0.16 -0.01 0.04 -0.04 6.97 7.12 1aweA6 HIS 75 HE1 0.04 0.03 -0.00 -0.04 7.75 7.78 1aweA6 HIS 75 HB2 0.11 -0.01 0.25 -0.04 3.26 3.58 1aweA6 GLY 76 H 0.15 0.10 0.21 -0.55 8.43 8.35 1aweA6 GLY 76 HA2 0.03 -0.03 0.34 -0.51 4.01 3.84 1aweA6 GLY 76 HA3 0.03 0.27 0.86 -0.51 4.01 4.66 1aweA6 GLN 77 H 0.10 -0.08 0.03 -0.55 8.47 7.97 1aweA6 GLN 77 HA 0.02 0.18 0.70 -0.75 4.36 4.50 1aweA6 GLN 77 HB3 -0.02 -0.02 0.19 -0.04 2.02 2.13 1aweA6 GLN 77 HG3 0.00 0.07 0.19 -0.04 2.39 2.61 1aweA6 GLN 77 HE21 -0.00 0.00 0.03 -0.04 6.97 6.96 1aweA6 GLN 77 HE22 -0.00 -0.02 0.01 -0.04 7.69 7.63 1aweA6 GLN 77 HB2 0.00 -0.01 -0.25 -0.04 2.15 1.85 1aweA6 GLN 77 HG2 -0.01 -0.01 0.06 -0.04 2.40 2.40 1aweA6 PRO 78 HA 0.06 0.10 0.56 -0.51 4.44 4.65 1aweA6 PRO 78 HB3 0.13 0.11 0.06 -0.04 2.02 2.27 1aweA6 PRO 78 HG3 0.14 0.26 -0.38 -0.04 2.03 2.01 1aweA6 PRO 78 HD3 0.09 -0.02 0.02 -0.04 3.65 3.69 1aweA6 PRO 78 HB2 0.06 0.04 -0.05 -0.04 2.28 2.29 1aweA6 PRO 78 HG2 0.06 -0.21 -0.15 -0.04 2.03 1.69 1aweA6 PRO 78 HD2 0.04 0.15 0.06 -0.04 3.68 3.89 1aweA6 ARG 79 H 0.03 -0.01 0.16 -0.55 8.46 8.09 1aweA6 ARG 79 HA 0.01 -0.01 -0.04 -0.75 4.34 3.55 1aweA6 ARG 79 HB3 0.01 0.19 0.42 -0.04 1.80 2.38 1aweA6 ARG 79 HG3 -0.00 -0.09 -0.29 -0.04 1.67 1.24 1aweA6 ARG 79 HD3 -0.01 0.04 -0.08 -0.04 3.22 3.13 1aweA6 ARG 79 HB2 0.00 -0.03 0.08 -0.04 1.90 1.92 1aweA6 ARG 79 HG2 0.00 0.24 -0.74 -0.04 1.67 1.13 1aweA6 ARG 79 HD2 -0.00 -0.03 -0.05 -0.04 3.22 3.09 1aweA6 LEU 80 H 0.02 -0.00 0.16 -0.55 8.37 8.00 1aweA6 LEU 80 HA 0.01 0.15 0.47 -0.75 4.35 4.22 1aweA6 LEU 80 HB3 0.01 0.05 0.09 -0.04 1.64 1.76 1aweA6 LEU 80 HG 0.01 -0.05 0.10 -0.04 1.64 1.65 1aweA6 LEU 80 HD13 0.05 -0.04 0.11 -0.04 0.93 1.01 1aweA6 LEU 80 HD23 0.00 0.02 0.03 -0.04 0.89 0.91 1aweA6 LEU 80 HB2 0.02 0.06 0.08 -0.04 1.64 1.76 1aweA6 PRO 81 HA 0.00 0.15 0.47 -0.51 4.44 4.55 1aweA6 PRO 81 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 1aweA6 PRO 81 HG3 -0.00 0.06 0.05 -0.04 2.03 2.09 1aweA6 PRO 81 HD3 0.02 0.10 0.19 -0.04 3.65 3.92 1aweA6 PRO 81 HB2 -0.00 0.09 0.04 -0.04 2.28 2.37 1aweA6 PRO 81 HG2 0.01 0.09 -0.04 -0.04 2.03 2.05 1aweA6 PRO 81 HD2 0.02 -0.28 0.04 -0.04 3.68 3.41 1aweA6 GLY 82 H 0.01 -0.00 -1.31 -0.55 8.43 6.58 1aweA6 GLY 82 HA2 0.00 0.03 0.24 -0.51 4.01 3.78 1aweA6 GLY 82 HA3 0.01 0.22 0.72 -0.51 4.01 4.44 1aweA6 ALA 83 H 0.00 0.20 0.11 -0.55 8.40 8.16 1aweA6 ALA 83 HA 0.01 -0.08 0.40 -0.75 4.34 3.91 1aweA6 ALA 83 HB3 0.00 0.03 0.17 -0.04 1.41 1.57 1aweA6 SER 84 H 0.01 -0.00 0.24 -0.55 8.46 8.16 1aweA6 SER 84 HA 0.00 0.20 0.83 -0.75 4.49 4.77 1aweA6 SER 84 HB3 0.01 0.02 -0.22 -0.04 3.93 3.71 1aweA6 SER 84 HB2 0.02 0.03 0.07 -0.04 3.95 4.02 1aweA6 ASN 85 H 0.01 -0.05 -0.01 -0.55 8.53 7.94 1aweA6 ASN 85 HA 0.01 -0.06 0.34 -0.75 4.76 4.29 1aweA6 ASN 85 HB3 -0.02 0.09 0.17 -0.04 2.79 2.99 1aweA6 ASN 85 HD21 -0.01 -0.02 -0.01 -0.04 7.03 6.95 1aweA6 ASN 85 HD22 -0.01 0.01 0.02 -0.04 7.74 7.72 1aweA6 ASN 85 HB2 -0.01 -0.03 -0.17 -0.04 2.88 2.63 1aweA6 ALA 86 H 0.04 -0.05 -0.16 -0.55 8.40 7.68 1aweA6 ALA 86 HA 0.02 0.12 -0.34 -0.75 4.34 3.38 1aweA6 ALA 86 HB3 0.05 0.02 -0.25 -0.04 1.41 1.19 1aweA6 GLU 87 H 0.04 0.23 0.03 -0.55 8.60 8.35 1aweA6 GLU 87 HA 0.07 -0.10 0.39 -0.75 4.29 3.90 1aweA6 GLU 87 HB3 0.01 -0.10 0.05 -0.04 1.99 1.91 1aweA6 GLU 87 HG3 -0.02 0.22 0.04 -0.04 2.34 2.53 1aweA6 GLU 87 HB2 0.06 0.12 0.06 -0.04 2.09 2.28 1aweA6 GLU 87 HG2 -0.02 0.02 0.08 -0.04 2.34 2.38 1aweA6 TYR 88 H 0.17 0.68 0.75 -0.55 8.29 9.34 1aweA6 TYR 88 HA 0.04 -0.03 0.72 -0.75 4.56 4.54 1aweA6 TYR 88 HB3 0.03 0.02 -0.09 -0.04 2.98 2.90 1aweA6 TYR 88 HD2 0.03 0.17 0.06 -0.04 7.15 7.36 1aweA6 TYR 88 HE2 -0.02 0.03 0.01 -0.04 6.85 6.83 1aweA6 TYR 88 HB2 0.04 0.07 0.02 -0.04 3.06 3.14 1aweA6 ARG 89 H 0.19 0.46 0.25 -0.55 8.46 8.81 1aweA6 ARG 89 HA 0.08 0.05 0.12 -0.75 4.34 3.84 1aweA6 ARG 89 HB3 -0.00 0.28 0.18 -0.04 1.80 2.22 1aweA6 ARG 89 HG3 0.05 -0.10 -0.14 -0.04 1.67 1.43 1aweA6 ARG 89 HD3 -0.08 0.04 -0.08 -0.04 3.22 3.06 1aweA6 ARG 89 HB2 0.03 -0.06 0.08 -0.04 1.90 1.90 1aweA6 ARG 89 HG2 -0.07 -0.05 -0.44 -0.04 1.67 1.07 1aweA6 ARG 89 HD2 -0.01 0.02 -0.09 -0.04 3.22 3.10 1aweA6 LEU 90 H 0.09 -0.18 0.30 -0.55 8.37 8.04 1aweA6 LEU 90 HA 0.09 0.16 0.83 -0.75 4.35 4.68 1aweA6 LEU 90 HB3 0.18 -0.27 0.35 -0.04 1.64 1.87 1aweA6 LEU 90 HG 0.11 0.06 0.06 -0.04 1.64 1.82 1aweA6 LEU 90 HD13 0.06 -0.05 0.20 -0.04 0.93 1.10 1aweA6 LEU 90 HD23 -0.05 -0.01 -0.40 -0.04 0.89 0.39 1aweA6 LEU 90 HB2 0.16 0.15 0.10 -0.04 1.64 2.01 1aweA6 LYS 91 H 0.03 0.17 -0.30 -0.55 8.42 7.76 1aweA6 LYS 91 HA 0.00 0.16 0.97 -0.75 4.32 4.70 1aweA6 LYS 91 HB3 0.02 0.01 0.23 -0.04 1.79 2.00 1aweA6 LYS 91 HG3 0.02 -0.02 -0.01 -0.04 1.46 1.41 1aweA6 LYS 91 HD3 0.00 0.10 -0.22 -0.04 1.68 1.52 1aweA6 LYS 91 HE3 0.01 -0.03 0.03 -0.04 2.99 2.96 1aweA6 LYS 91 HB2 0.04 -0.01 0.19 -0.04 1.87 2.04 1aweA6 LYS 91 HG2 0.01 -0.01 -0.00 -0.04 1.46 1.42 1aweA6 LYS 91 HD2 0.02 -0.02 -0.05 -0.04 1.69 1.60 1aweA6 LYS 91 HE2 0.01 -0.05 0.05 -0.04 2.99 2.97 1aweA6 GLU 92 H -0.04 0.17 -0.02 -0.55 8.60 8.16 1aweA6 GLU 92 HA -0.17 -0.03 0.37 -0.75 4.29 3.70 1aweA6 GLU 92 HB3 -0.01 0.01 -0.09 -0.04 1.99 1.86 1aweA6 GLU 92 HG3 -0.19 0.02 -0.12 -0.04 2.34 2.01 1aweA6 GLU 92 HB2 -0.05 -0.00 0.07 -0.04 2.09 2.06 1aweA6 GLU 92 HG2 -0.19 -0.03 -0.11 -0.04 2.34 1.97 1aweA6 LYS 93 H -0.27 0.39 0.23 -0.55 8.42 8.21 1aweA6 LYS 93 HA -0.93 0.16 0.78 -0.75 4.32 3.59 1aweA6 LYS 93 HB3 -0.11 -0.12 0.05 -0.04 1.79 1.57 1aweA6 LYS 93 HG3 -0.03 0.18 -0.40 -0.04 1.46 1.17 1aweA6 LYS 93 HD3 0.28 -0.08 -0.12 -0.04 1.68 1.71 1aweA6 LYS 93 HE3 0.08 0.05 -0.11 -0.04 2.99 2.97 1aweA6 LYS 93 HB2 -0.15 0.03 -0.02 -0.04 1.87 1.68 1aweA6 LYS 93 HG2 0.07 0.11 -0.10 -0.04 1.46 1.50 1aweA6 LYS 93 HD2 0.09 -0.04 -0.15 -0.04 1.69 1.55 1aweA6 LYS 93 HE2 0.20 0.03 -0.13 -0.04 2.99 3.06 1aweA6 PHE 94 H -0.57 0.23 -0.10 -0.55 8.34 7.34 1aweA6 PHE 94 HA -0.31 -0.12 0.56 -0.75 4.62 4.00 1aweA6 PHE 94 HB3 -0.23 0.01 0.08 -0.04 3.06 2.89 1aweA6 PHE 94 HD2 -0.15 -0.02 0.04 -0.04 7.28 7.11 1aweA6 PHE 94 HE2 0.01 0.02 -0.02 -0.04 7.38 7.35 1aweA6 PHE 94 HZ 0.05 0.03 -0.02 -0.04 7.32 7.35 1aweA6 PHE 94 HB2 -0.15 0.06 0.15 -0.04 3.15 3.16 1aweA6 PHE 95 H -0.25 0.27 0.48 -0.55 8.34 8.28 1aweA6 PHE 95 HA -0.06 0.26 0.90 -0.75 4.62 4.97 1aweA6 PHE 95 HB3 -0.10 -0.11 0.25 -0.04 3.06 3.05 1aweA6 PHE 95 HD2 -0.25 0.04 -0.19 -0.04 7.28 6.84 1aweA6 PHE 95 HE2 -0.51 0.02 -0.19 -0.04 7.38 6.66 1aweA6 PHE 95 HZ -0.35 0.05 -0.12 -0.04 7.32 6.86 1aweA6 PHE 95 HB2 -0.09 -0.00 -0.01 -0.04 3.15 3.00 1aweA6 MET 96 H 0.00 -0.10 0.24 -0.55 8.47 8.07 1aweA6 MET 96 HA 0.05 0.04 0.28 -0.75 4.52 4.13 1aweA6 MET 96 HB3 0.00 -0.21 0.08 -0.04 2.03 1.86 1aweA6 MET 96 HG3 0.04 0.19 -0.45 -0.04 2.56 2.30 1aweA6 MET 96 HE3 0.02 0.00 -0.09 -0.04 2.10 1.99 1aweA6 MET 96 HB2 0.03 0.08 -0.05 -0.04 2.15 2.16 1aweA6 MET 96 HG2 0.03 -0.12 -0.04 -0.04 2.63 2.45 1aweA6 ARG 97 H 0.07 -0.02 -0.53 -0.55 8.46 7.42 1aweA6 ARG 97 HA 0.05 0.17 0.24 -0.75 4.34 4.05 1aweA6 ARG 97 HB3 0.08 -0.01 -0.09 -0.04 1.80 1.74 1aweA6 ARG 97 HG3 0.04 0.07 0.12 -0.04 1.67 1.86 1aweA6 ARG 97 HD3 0.04 -0.04 0.01 -0.04 3.22 3.18 1aweA6 ARG 97 HB2 0.06 -0.05 -0.00 -0.04 1.90 1.87 1aweA6 ARG 97 HG2 0.05 -0.04 0.00 -0.04 1.67 1.64 1aweA6 ARG 97 HD2 0.03 0.11 0.08 -0.04 3.22 3.40 1aweA6 LYS 98 H 0.08 0.81 -0.53 -0.55 8.42 8.21 1aweA6 LYS 98 HA 0.01 0.04 0.46 -0.75 4.32 4.08 1aweA6 LYS 98 HB3 0.03 -0.16 0.03 -0.04 1.79 1.65 1aweA6 LYS 98 HG3 -0.01 0.06 0.14 -0.04 1.46 1.61 1aweA6 LYS 98 HD3 0.01 -0.06 0.03 -0.04 1.68 1.62 1aweA6 LYS 98 HE3 -0.00 0.00 0.03 -0.04 2.99 2.97 1aweA6 LYS 98 HB2 0.03 0.24 -0.17 -0.04 1.87 1.93 1aweA6 LYS 98 HG2 -0.01 -0.10 -0.06 -0.04 1.46 1.25 1aweA6 LYS 98 HD2 0.01 0.13 0.11 -0.04 1.69 1.89 1aweA6 LYS 98 HE2 -0.01 0.02 0.02 -0.04 2.99 2.97 1aweA6 VAL 99 H -0.01 0.20 0.21 -0.55 8.24 8.09 1aweA6 VAL 99 HA -0.04 0.04 0.93 -0.75 4.13 4.32 1aweA6 VAL 99 HB 0.02 -0.11 0.11 -0.04 2.12 2.09 1aweA6 VAL 99 HG13 0.09 0.02 -0.34 -0.04 0.97 0.69 1aweA6 VAL 99 HG23 0.00 -0.07 -0.14 -0.04 0.95 0.69 1aweA6 GLN 100 H -0.04 0.16 0.14 -0.55 8.47 8.19 1aweA6 GLN 100 HA -0.05 -0.00 0.52 -0.75 4.36 4.07 1aweA6 GLN 100 HB3 -0.05 -0.08 -0.03 -0.04 2.02 1.83 1aweA6 GLN 100 HG3 -0.05 0.00 -0.01 -0.04 2.39 2.29 1aweA6 GLN 100 HE21 -0.04 0.03 -0.00 -0.04 6.97 6.91 1aweA6 GLN 100 HE22 -0.03 -0.03 -0.02 -0.04 7.69 7.56 1aweA6 GLN 100 HB2 -0.06 0.01 -0.26 -0.04 2.15 1.80 1aweA6 GLN 100 HG2 -0.07 0.04 0.27 -0.04 2.40 2.60 1aweA6 ILE 101 H -0.03 0.20 0.14 -0.55 8.25 8.01 1aweA6 ILE 101 HA 0.02 0.02 0.96 -0.75 4.18 4.43 1aweA6 ILE 101 HB 0.06 -0.00 0.03 -0.04 1.89 1.93 1aweA6 ILE 101 HG13 -0.00 0.05 -0.30 -0.04 1.21 0.92 1aweA6 ILE 101 HG23 -0.01 -0.01 0.13 -0.04 0.93 1.00 1aweA6 ILE 101 HD13 0.04 0.02 -0.17 -0.04 0.88 0.72 1aweA6 ILE 101 HG12 -0.04 -0.01 -0.08 -0.04 1.49 1.32 1aweA6 ASN 102 H 0.04 0.38 0.26 -0.55 8.53 8.65 1aweA6 ASN 102 HA 0.01 0.19 0.97 -0.75 4.76 5.18 1aweA6 ASN 102 HB3 0.04 -0.10 0.19 -0.04 2.79 2.88 1aweA6 ASN 102 HD21 0.02 -0.04 -0.04 -0.04 7.03 6.93 1aweA6 ASN 102 HD22 0.00 0.01 -0.05 -0.04 7.74 7.67 1aweA6 ASN 102 HB2 0.02 0.06 0.02 -0.04 2.88 2.93 1aweA6 ASP 103 H -0.01 0.20 -0.10 -0.55 8.40 7.93 1aweA6 ASP 103 HA 0.13 -0.03 0.34 -0.75 4.63 4.31 1aweA6 ASP 103 HB3 -0.25 -0.01 0.05 -0.04 2.70 2.45 1aweA6 ASP 103 HB2 -0.05 -0.01 0.06 -0.04 2.71 2.67 1aweA6 LYS 104 H 0.21 0.19 0.57 -0.55 8.42 8.84 1aweA6 LYS 104 HA 0.12 0.19 0.87 -0.75 4.32 4.75 1aweA6 LYS 104 HB3 0.11 -0.09 0.34 -0.04 1.79 2.12 1aweA6 LYS 104 HG3 0.13 0.04 -0.02 -0.04 1.46 1.56 1aweA6 LYS 104 HD3 0.05 0.00 0.02 -0.04 1.68 1.71 1aweA6 LYS 104 HE3 0.06 -0.01 -0.01 -0.04 2.99 2.99 1aweA6 LYS 104 HB2 0.08 0.05 0.07 -0.04 1.87 2.03 1aweA6 LYS 104 HG2 0.10 -0.02 0.06 -0.04 1.46 1.55 1aweA6 LYS 104 HD2 0.06 0.01 -0.01 -0.04 1.69 1.71 1aweA6 LYS 104 HE2 0.04 0.01 -0.01 -0.04 2.99 2.99 1aweA6 ASP 105 H 0.18 0.38 0.04 -0.55 8.40 8.46 1aweA6 ASP 105 HA 0.39 0.24 0.95 -0.75 4.63 5.45 1aweA6 ASP 105 HB3 0.24 -0.04 -0.07 -0.04 2.70 2.79 1aweA6 ASP 105 HB2 0.34 0.11 -0.11 -0.04 2.71 3.01 1aweA6 ASP 106 H 0.07 0.04 0.15 -0.55 8.40 8.12 1aweA6 ASP 106 HA -0.17 0.28 0.77 -0.75 4.63 4.75 1aweA6 ASP 106 HB3 -0.84 -0.10 0.06 -0.04 2.70 1.77 1aweA6 ASP 106 HB2 -1.92 0.03 -0.13 -0.04 2.71 0.65 1aweA6 THR 107 H 0.05 0.03 0.02 -0.55 8.28 7.82 1aweA6 THR 107 HA 0.07 0.22 0.02 -0.75 4.39 3.95 1aweA6 THR 107 HB 0.02 0.11 0.03 -0.04 4.32 4.43 1aweA6 THR 107 HG23 0.09 0.00 0.01 -0.04 1.22 1.28 1aweA6 ASN 108 H -0.04 -0.04 -0.00 -0.55 8.53 7.90 1aweA6 ASN 108 HA -0.02 -0.02 0.38 -0.75 4.76 4.34 1aweA6 ASN 108 HB3 -0.08 0.04 0.14 -0.04 2.79 2.86 1aweA6 ASN 108 HD21 -0.07 -0.01 -0.13 -0.04 7.03 6.78 1aweA6 ASN 108 HD22 -0.04 -0.03 -0.06 -0.04 7.74 7.57 1aweA6 ASN 108 HB2 -0.04 -0.08 0.15 -0.04 2.88 2.88 1aweA6 GLU 109 H -0.17 0.51 -0.76 -0.55 8.60 7.63 1aweA6 GLU 109 HA -0.00 0.19 1.01 -0.75 4.29 4.74 1aweA6 GLU 109 HB3 -0.49 -0.12 -0.06 -0.04 1.99 1.28 1aweA6 GLU 109 HG3 0.09 0.04 0.11 -0.04 2.34 2.54 1aweA6 GLU 109 HB2 -0.14 -0.02 -0.05 -0.04 2.09 1.84 1aweA6 GLU 109 HG2 0.19 -0.06 -0.08 -0.04 2.34 2.34 1aweA6 TYR 110 H -0.07 -0.29 -0.65 -0.55 8.29 6.74 1aweA6 TYR 110 HA 0.00 0.24 0.78 -0.75 4.56 4.82 1aweA6 TYR 110 HB3 0.00 -0.08 0.15 -0.04 2.98 3.01 1aweA6 TYR 110 HD2 0.01 0.06 -0.35 -0.04 7.15 6.84 1aweA6 TYR 110 HE2 0.02 0.08 -0.15 -0.04 6.85 6.75 1aweA6 TYR 110 HB2 0.01 -0.30 -0.02 -0.04 3.06 2.72 1aweA6 LYS 111 H 0.13 0.05 0.09 -0.55 8.42 8.13 1aweA6 LYS 111 HA 0.01 0.25 0.65 -0.75 4.32 4.47 1aweA6 LYS 111 HB3 0.09 -0.09 0.12 -0.04 1.79 1.88 1aweA6 LYS 111 HG3 -0.03 -0.00 -0.01 -0.04 1.46 1.38 1aweA6 LYS 111 HD3 -0.13 0.01 -0.03 -0.04 1.68 1.50 1aweA6 LYS 111 HE3 -0.67 -0.00 -0.10 -0.04 2.99 2.18 1aweA6 LYS 111 HB2 0.04 -0.00 0.15 -0.04 1.87 2.01 1aweA6 LYS 111 HG2 -0.02 0.06 -0.03 -0.04 1.46 1.43 1aweA6 LYS 111 HD2 -0.13 0.06 0.01 -0.04 1.69 1.60 1aweA6 LYS 111 HE2 -0.55 0.00 -0.23 -0.04 2.99 2.17 1aweA6 HIS 112 H 0.21 0.11 -0.01 -0.55 8.41 8.17 1aweA6 HIS 112 HA -0.07 -0.01 0.43 -0.75 4.63 4.23 1aweA6 HIS 112 HB3 -0.03 0.25 -0.09 -0.04 3.20 3.29 1aweA6 HIS 112 HD2 -0.03 -0.06 -0.30 -0.04 6.97 6.54 1aweA6 HIS 112 HE1 0.00 0.01 -0.07 -0.04 7.75 7.65 1aweA6 HIS 112 HB2 -0.06 0.18 0.18 -0.04 3.26 3.52 1aweA6 ALA 113 H -0.18 0.23 0.22 -0.55 8.40 8.12 1aweA6 ALA 113 HA -0.94 0.18 0.90 -0.75 4.34 3.73 1aweA6 ALA 113 HB3 -0.13 0.01 -0.09 -0.04 1.41 1.17 1aweA6 PHE 114 H -0.23 0.64 0.30 -0.55 8.34 8.50 1aweA6 PHE 114 HA 0.08 0.30 0.66 -0.75 4.62 4.91 1aweA6 PHE 114 HB3 0.09 -0.12 0.03 -0.04 3.06 3.02 1aweA6 PHE 114 HD2 0.19 0.02 -0.23 -0.04 7.28 7.22 1aweA6 PHE 114 HE2 0.28 -0.00 -0.22 -0.04 7.38 7.40 1aweA6 PHE 114 HZ -0.11 -0.06 -0.09 -0.04 7.32 7.02 1aweA6 PHE 114 HB2 0.12 0.08 -0.19 -0.04 3.15 3.12 1aweA6 GLU 115 H 0.18 0.14 0.39 -0.55 8.60 8.77 1aweA6 GLU 115 HA 0.04 0.41 1.14 -0.75 4.29 5.13 1aweA6 GLU 115 HB3 0.04 -0.02 0.18 -0.04 1.99 2.15 1aweA6 GLU 115 HG3 0.04 -0.06 0.10 -0.04 2.34 2.38 1aweA6 GLU 115 HB2 0.00 0.07 0.16 -0.04 2.09 2.28 1aweA6 GLU 115 HG2 0.08 0.02 0.37 -0.04 2.34 2.76 1aweA6 ILE 116 H -0.05 0.58 0.42 -0.55 8.25 8.66 1aweA6 ILE 116 HA 0.03 -0.03 1.00 -0.75 4.18 4.42 1aweA6 ILE 116 HB -0.16 -0.03 0.03 -0.04 1.89 1.69 1aweA6 ILE 116 HG13 -0.24 0.01 -0.13 -0.04 1.21 0.81 1aweA6 ILE 116 HG23 0.09 0.02 -0.00 -0.04 0.93 0.99 1aweA6 ILE 116 HD13 0.35 0.03 -0.41 -0.04 0.88 0.81 1aweA6 ILE 116 HG12 -0.13 0.06 -0.24 -0.04 1.49 1.14 1aweA6 ILE 117 H -0.04 0.39 0.29 -0.55 8.25 8.33 1aweA6 ILE 117 HA -0.12 0.25 0.85 -0.75 4.18 4.41 1aweA6 ILE 117 HB -0.05 0.03 0.02 -0.04 1.89 1.84 1aweA6 ILE 117 HG13 -0.04 -0.10 -0.80 -0.04 1.21 0.23 1aweA6 ILE 117 HG23 -0.08 0.01 -0.14 -0.04 0.93 0.67 1aweA6 ILE 117 HD13 -0.03 -0.02 -0.12 -0.04 0.88 0.67 1aweA6 ILE 117 HG12 -0.07 0.04 0.03 -0.04 1.49 1.46 1aweA6 LEU 118 H -0.26 0.63 0.29 -0.55 8.37 8.49 1aweA6 LEU 118 HA -0.17 0.03 1.06 -0.75 4.35 4.51 1aweA6 LEU 118 HB3 -0.10 -0.12 0.01 -0.04 1.64 1.39 1aweA6 LEU 118 HG -0.35 0.06 0.00 -0.04 1.64 1.31 1aweA6 LEU 118 HD13 -1.61 0.01 -0.16 -0.04 0.93 -0.87 1aweA6 LEU 118 HD23 0.06 -0.03 -0.13 -0.04 0.89 0.75 1aweA6 LEU 118 HB2 -0.64 -0.00 0.09 -0.04 1.64 1.05 1aweA6 LYS 119 H -0.20 0.30 0.31 -0.55 8.42 8.28 1aweA6 LYS 119 HA -0.14 0.02 0.33 -0.75 4.32 3.78 1aweA6 LYS 119 HB3 0.16 0.02 0.09 -0.04 1.79 2.02 1aweA6 LYS 119 HG3 0.02 0.08 0.08 -0.04 1.46 1.60 1aweA6 LYS 119 HD3 0.17 0.04 0.07 -0.04 1.68 1.92 1aweA6 LYS 119 HE3 0.05 -0.01 0.06 -0.04 2.99 3.05 1aweA6 LYS 119 HB2 0.08 0.36 0.36 -0.04 1.87 2.63 1aweA6 LYS 119 HG2 -0.00 -0.15 0.16 -0.04 1.46 1.42 1aweA6 LYS 119 HD2 0.08 0.05 0.01 -0.04 1.69 1.79 1aweA6 LYS 119 HE2 0.12 -0.05 0.07 -0.04 2.99 3.09 1aweA6 ASP 120 H -0.05 0.15 0.15 -0.55 8.40 8.10 1aweA6 ASP 120 HA -0.00 0.01 0.32 -0.75 4.63 4.20 1aweA6 ASP 120 HB3 -0.21 0.11 0.03 -0.04 2.70 2.58 1aweA6 ASP 120 HB2 -0.07 -0.07 -0.52 -0.04 2.71 2.00 1aweA6 GLU 121 H -0.17 -0.04 -0.55 -0.55 8.60 7.29 1aweA6 GLU 121 HA -0.12 -0.00 0.26 -0.75 4.29 3.67 1aweA6 GLU 121 HB3 -0.06 0.02 0.23 -0.04 1.99 2.13 1aweA6 GLU 121 HG3 -0.06 -0.01 -0.02 -0.04 2.34 2.21 1aweA6 GLU 121 HB2 -0.06 -0.04 -0.39 -0.04 2.09 1.56 1aweA6 GLU 121 HG2 -0.05 -0.00 -0.02 -0.04 2.34 2.22 1aweA6 ASN 122 H -0.24 0.46 0.09 -0.55 8.53 8.30 1aweA6 ASN 122 HA -0.13 0.13 0.74 -0.75 4.76 4.75 1aweA6 ASN 122 HB3 -0.24 -0.10 -0.17 -0.04 2.79 2.23 1aweA6 ASN 122 HD21 -0.10 -0.05 -0.08 -0.04 7.03 6.76 1aweA6 ASN 122 HD22 -0.06 -0.03 -0.01 -0.04 7.74 7.60 1aweA6 ASN 122 HB2 -0.34 0.10 -0.25 -0.04 2.88 2.35 1aweA6 SER 123 H -0.11 0.20 0.17 -0.55 8.46 8.18 1aweA6 SER 123 HA -0.13 0.24 1.02 -0.75 4.49 4.87 1aweA6 SER 123 HB3 -0.07 -0.07 0.08 -0.04 3.93 3.83 1aweA6 SER 123 HB2 -0.07 0.20 0.21 -0.04 3.95 4.25 1aweA6 VAL 124 H -0.14 0.13 0.26 -0.55 8.24 7.94 1aweA6 VAL 124 HA -0.18 0.28 0.87 -0.75 4.13 4.35 1aweA6 VAL 124 HB -0.65 -0.08 -0.05 -0.04 2.12 1.30 1aweA6 VAL 124 HG13 -0.44 0.02 -0.04 -0.04 0.97 0.47 1aweA6 VAL 124 HG23 -0.24 0.04 -0.34 -0.04 0.95 0.37 1aweA6 ILE 125 H -0.23 0.17 0.01 -0.55 8.25 7.64 1aweA6 ILE 125 HA -0.02 0.54 1.10 -0.75 4.18 5.04 1aweA6 ILE 125 HB -0.05 -0.11 -0.02 -0.04 1.89 1.67 1aweA6 ILE 125 HG13 -0.05 0.11 -0.67 -0.04 1.21 0.55 1aweA6 ILE 125 HG23 -0.03 -0.06 0.07 -0.04 0.93 0.87 1aweA6 ILE 125 HD13 -0.05 0.01 -0.12 -0.04 0.88 0.67 1aweA6 ILE 125 HG12 -0.03 0.04 -0.07 -0.04 1.49 1.39 1aweA6 PHE 126 H 0.13 0.17 0.06 -0.55 8.34 8.16 1aweA6 PHE 126 HA 0.04 0.29 0.55 -0.75 4.62 4.74 1aweA6 PHE 126 HB3 0.47 -0.05 -0.07 -0.04 3.06 3.37 1aweA6 PHE 126 HD2 0.01 0.03 -0.17 -0.04 7.28 7.11 1aweA6 PHE 126 HE2 -0.09 0.05 -0.12 -0.04 7.38 7.18 1aweA6 PHE 126 HZ -0.10 0.04 -0.11 -0.04 7.32 7.11 1aweA6 PHE 126 HB2 0.43 -0.01 0.01 -0.04 3.15 3.54 1aweA6 SER 127 H 0.34 -0.02 0.30 -0.55 8.46 8.54 1aweA6 SER 127 HA -0.45 0.12 1.11 -0.75 4.49 4.52 1aweA6 SER 127 HB3 -0.75 0.06 0.12 -0.04 3.93 3.32 1aweA6 SER 127 HB2 -0.05 -0.17 0.19 -0.04 3.95 3.87 1aweA6 ALA 128 H -0.16 0.17 -0.00 -0.55 8.40 7.86 1aweA6 ALA 128 HA -0.37 0.20 0.97 -0.75 4.34 4.39 1aweA6 ALA 128 HB3 -1.46 0.00 -0.08 -0.04 1.41 -0.17 1aweA6 LYS 129 H -0.16 0.13 0.21 -0.55 8.42 8.04 1aweA6 LYS 129 HA 0.17 0.27 0.86 -0.75 4.32 4.87 1aweA6 LYS 129 HB3 0.30 0.06 -0.02 -0.04 1.79 2.09 1aweA6 LYS 129 HG3 0.04 0.03 -0.05 -0.04 1.46 1.44 1aweA6 LYS 129 HD3 0.12 0.00 0.07 -0.04 1.68 1.84 1aweA6 LYS 129 HE3 0.07 0.03 -0.00 -0.04 2.99 3.05 1aweA6 LYS 129 HB2 0.09 0.05 0.12 -0.04 1.87 2.09 1aweA6 LYS 129 HG2 0.00 -0.12 0.04 -0.04 1.46 1.34 1aweA6 LYS 129 HD2 0.17 0.05 0.00 -0.04 1.69 1.87 1aweA6 LYS 129 HE2 0.06 -0.03 0.00 -0.04 2.99 2.98 1aweA6 SER 130 H -0.31 -0.00 0.04 -0.55 8.46 7.65 1aweA6 SER 130 HA -0.08 0.32 1.01 -0.75 4.49 4.99 1aweA6 SER 130 HB3 -0.14 -0.21 0.11 -0.04 3.93 3.65 1aweA6 SER 130 HB2 -0.21 0.01 0.21 -0.04 3.95 3.92 1aweA6 ALA 131 H -0.07 0.35 0.12 -0.55 8.40 8.25 1aweA6 ALA 131 HA -0.08 0.09 0.28 -0.75 4.34 3.87 1aweA6 ALA 131 HB3 -0.04 0.06 0.07 -0.04 1.41 1.46 1aweA6 GLU 132 H -0.10 0.06 -0.41 -0.55 8.60 7.61 1aweA6 GLU 132 HA -0.07 0.16 0.47 -0.75 4.29 4.10 1aweA6 GLU 132 HB3 -0.04 0.06 -0.07 -0.04 1.99 1.89 1aweA6 GLU 132 HG3 -0.02 0.05 0.01 -0.04 2.34 2.34 1aweA6 GLU 132 HB2 -0.05 -0.02 0.07 -0.04 2.09 2.05 1aweA6 GLU 132 HG2 -0.03 0.01 0.01 -0.04 2.34 2.30 1aweA6 GLU 133 H -0.26 0.08 -0.11 -0.55 8.60 7.76 1aweA6 GLU 133 HA -0.22 0.10 0.35 -0.75 4.29 3.77 1aweA6 GLU 133 HB3 -2.42 0.02 -0.02 -0.04 1.99 -0.47 1aweA6 GLU 133 HG3 -0.09 -0.03 0.08 -0.04 2.34 2.27 1aweA6 GLU 133 HB2 -0.77 -0.04 0.23 -0.04 2.09 1.47 1aweA6 GLU 133 HG2 0.14 0.07 0.04 -0.04 2.34 2.55 1aweA6 LYS 134 H -0.48 0.62 -0.21 -0.55 8.42 7.79 1aweA6 LYS 134 HA -0.37 0.01 0.31 -0.75 4.32 3.50 1aweA6 LYS 134 HB3 -0.17 0.16 0.03 -0.04 1.79 1.77 1aweA6 LYS 134 HG3 -0.68 -0.06 -0.06 -0.04 1.46 0.61 1aweA6 LYS 134 HD3 0.04 0.00 -0.08 -0.04 1.68 1.60 1aweA6 LYS 134 HE3 -0.09 -0.02 -0.11 -0.04 2.99 2.74 1aweA6 LYS 134 HB2 -0.12 -0.03 -0.07 -0.04 1.87 1.61 1aweA6 LYS 134 HG2 -0.24 0.02 -0.31 -0.04 1.46 0.89 1aweA6 LYS 134 HD2 0.12 -0.02 -0.10 -0.04 1.69 1.66 1aweA6 LYS 134 HE2 -0.03 0.03 -0.05 -0.04 2.99 2.90 1aweA6 ASN 135 H -0.15 0.38 -0.32 -0.55 8.53 7.90 1aweA6 ASN 135 HA -0.06 0.08 0.52 -0.75 4.76 4.55 1aweA6 ASN 135 HB3 -0.03 0.08 0.08 -0.04 2.79 2.87 1aweA6 ASN 135 HD21 -0.01 0.01 -0.01 -0.04 7.03 6.97 1aweA6 ASN 135 HD22 -0.00 0.02 -0.01 -0.04 7.74 7.71 1aweA6 ASN 135 HB2 -0.06 0.12 0.16 -0.04 2.88 3.06 1aweA6 ASN 136 H -0.04 0.87 0.06 -0.55 8.53 8.87 1aweA6 ASN 136 HA 0.07 0.05 0.49 -0.75 4.76 4.62 1aweA6 ASN 136 HB3 0.20 -0.02 -0.07 -0.04 2.79 2.86 1aweA6 ASN 136 HD21 0.08 -0.03 -0.05 -0.04 7.03 6.99 1aweA6 ASN 136 HD22 0.06 0.03 -0.01 -0.04 7.74 7.78 1aweA6 ASN 136 HB2 0.04 0.18 0.05 -0.04 2.88 3.11 1aweA6 TRP 137 H 0.15 0.34 -0.51 -0.55 7.97 7.40 1aweA6 TRP 137 HA -0.07 0.05 0.50 -0.75 4.62 4.35 1aweA6 TRP 137 HB3 -0.13 -0.10 -0.10 -0.04 3.23 2.86 1aweA6 TRP 137 HD1 -0.05 -0.03 -0.28 -0.04 7.22 6.82 1aweA6 TRP 137 HE1 -0.04 -0.01 -0.07 -0.04 10.20 10.04 1aweA6 TRP 137 HE3 0.18 0.02 -0.20 -0.04 7.59 7.55 1aweA6 TRP 137 HZ2 -0.06 0.12 0.07 -0.04 7.44 7.52 1aweA6 TRP 137 HZ3 0.09 -0.18 -0.70 -0.04 7.13 6.29 1aweA6 TRP 137 HH2 -0.06 0.26 0.23 -0.04 7.19 7.58 1aweA6 TRP 137 HB2 -0.13 0.02 0.13 -0.04 3.23 3.21 1aweA6 MET 138 H 0.07 0.45 -0.12 -0.55 8.47 8.32 1aweA6 MET 138 HA 0.05 0.06 0.58 -0.75 4.52 4.45 1aweA6 MET 138 HB3 -0.07 -0.05 0.06 -0.04 2.03 1.93 1aweA6 MET 138 HG3 -0.01 -0.02 0.31 -0.04 2.56 2.80 1aweA6 MET 138 HE3 0.01 -0.01 -0.28 -0.04 2.10 1.78 1aweA6 MET 138 HB2 -0.02 0.00 0.01 -0.04 2.15 2.10 1aweA6 MET 138 HG2 -0.10 0.21 0.19 -0.04 2.63 2.90 1aweA6 ALA 139 H 0.05 0.72 -0.01 -0.55 8.40 8.61 1aweA6 ALA 139 HA 0.05 0.06 0.39 -0.75 4.34 4.09 1aweA6 ALA 139 HB3 0.05 -0.02 0.10 -0.04 1.41 1.50 1aweA6 ALA 140 H 0.08 0.31 -0.44 -0.55 8.40 7.81 1aweA6 ALA 140 HA 0.06 0.06 0.32 -0.75 4.34 4.02 1aweA6 ALA 140 HB3 0.06 0.03 0.05 -0.04 1.41 1.51 1aweA6 LEU 141 H 0.05 0.26 -0.55 -0.55 8.37 7.59 1aweA6 LEU 141 HA 0.04 0.01 0.40 -0.75 4.35 4.05 1aweA6 LEU 141 HB3 0.03 -0.02 -0.05 -0.04 1.64 1.55 1aweA6 LEU 141 HG 0.06 -0.04 -0.01 -0.04 1.64 1.61 1aweA6 LEU 141 HD13 0.08 0.06 -0.03 -0.04 0.93 1.00 1aweA6 LEU 141 HD23 0.09 -0.03 -0.14 -0.04 0.89 0.77 1aweA6 LEU 141 HB2 0.05 0.22 0.18 -0.04 1.64 2.06 1aweA6 ILE 142 H 0.02 0.77 -0.09 -0.55 8.25 8.40 1aweA6 ILE 142 HA -0.12 0.01 0.37 -0.75 4.18 3.69 1aweA6 ILE 142 HB 0.01 0.06 0.11 -0.04 1.89 2.03 1aweA6 ILE 142 HG13 -0.06 -0.02 0.01 -0.04 1.21 1.10 1aweA6 ILE 142 HG23 -0.31 -0.00 -0.03 -0.04 0.93 0.54 1aweA6 ILE 142 HD13 -0.13 -0.01 -0.01 -0.04 0.88 0.69 1aweA6 ILE 142 HG12 -0.03 0.10 0.08 -0.04 1.49 1.60 1aweA6 SER 143 H 0.07 0.19 -0.82 -0.55 8.46 7.35 1aweA6 SER 143 HA 0.28 0.03 0.40 -0.75 4.49 4.46 1aweA6 SER 143 HB3 0.06 0.11 0.09 -0.04 3.93 4.15 1aweA6 SER 143 HB2 0.09 0.11 0.09 -0.04 3.95 4.19 1aweA6 LEU 144 H 0.05 0.35 -0.13 -0.55 8.37 8.09 1aweA6 LEU 144 HA 0.06 0.05 0.47 -0.75 4.35 4.17 1aweA6 LEU 144 HB3 0.04 0.21 0.11 -0.04 1.64 1.97 1aweA6 LEU 144 HG 0.03 0.11 0.02 -0.04 1.64 1.77 1aweA6 LEU 144 HD13 0.02 -0.04 -0.05 -0.04 0.93 0.82 1aweA6 LEU 144 HD23 0.03 0.01 -0.10 -0.04 0.89 0.80 1aweA6 LEU 144 HB2 0.04 0.01 0.21 -0.04 1.64 1.86 1aweA6 GLN 145 H 0.01 0.34 0.01 -0.55 8.47 8.28 1aweA6 GLN 145 HA 0.01 0.12 0.14 -0.75 4.36 3.88 1aweA6 GLN 145 HB3 -0.04 -0.09 0.12 -0.04 2.02 1.97 1aweA6 GLN 145 HG3 -0.22 0.22 -0.09 -0.04 2.39 2.25 1aweA6 GLN 145 HE21 -1.11 0.15 -0.18 -0.04 6.97 5.79 1aweA6 GLN 145 HE22 -0.45 -0.06 -0.12 -0.04 7.69 7.02 1aweA6 GLN 145 HB2 -0.06 0.03 0.20 -0.04 2.15 2.28 1aweA6 GLN 145 HG2 -0.18 -0.11 -0.03 -0.04 2.40 2.03 1aweA6 TYR 146 H 0.11 0.09 -1.24 -0.55 8.29 6.70 1aweA6 TYR 146 HA 0.01 0.01 0.51 -0.75 4.56 4.34 1aweA6 TYR 146 HB3 0.01 -0.11 -0.03 -0.04 2.98 2.80 1aweA6 TYR 146 HD2 0.01 -0.03 -0.03 -0.04 7.15 7.06 1aweA6 TYR 146 HE2 0.00 -0.06 -0.03 -0.04 6.85 6.73 1aweA6 TYR 146 HB2 0.01 0.20 0.14 -0.04 3.06 3.36 1aweA6 ARG 147 H 0.12 0.57 -0.04 -0.55 8.46 8.57 1aweA6 ARG 147 HA 0.06 -0.06 0.54 -0.75 4.34 4.13 1aweA6 ARG 147 HB3 0.04 0.01 0.24 -0.04 1.80 2.05 1aweA6 ARG 147 HG3 0.03 -0.07 -0.03 -0.04 1.67 1.56 1aweA6 ARG 147 HD3 0.02 0.01 0.02 -0.04 3.22 3.24 1aweA6 ARG 147 HB2 0.06 0.06 0.21 -0.04 1.90 2.20 1aweA6 ARG 147 HG2 0.02 0.02 0.04 -0.04 1.67 1.71 1aweA6 ARG 147 HD2 0.01 -0.06 -0.00 -0.04 3.22 3.13 1aweA6 SER 148 H 0.08 0.41 -0.71 -0.55 8.46 7.69 1aweA6 SER 148 HA 0.04 0.17 0.90 -0.75 4.49 4.84 1aweA6 SER 148 HB3 0.04 -0.07 0.16 -0.04 3.93 4.01 1aweA6 SER 148 HB2 0.04 0.08 -0.13 -0.04 3.95 3.90 1aweA6 THR 149 H 0.04 0.03 0.02 -0.55 8.28 7.82 1aweA6 THR 149 HA 0.03 0.06 0.48 -0.75 4.39 4.21 1aweA6 THR 149 HB 0.05 0.07 -0.42 -0.04 4.32 3.98 1aweA6 THR 149 HG23 0.04 -0.04 -0.08 -0.04 1.22 1.10 1aweA6 LEU 150 H 0.04 0.11 0.21 -0.55 8.37 8.19 1aweA6 LEU 150 HA 0.01 0.19 0.69 -0.75 4.35 4.48 1aweA6 LEU 150 HB3 0.01 0.02 0.11 -0.04 1.64 1.74 1aweA6 LEU 150 HG 0.02 -0.01 -0.10 -0.04 1.64 1.51 1aweA6 LEU 150 HD13 -0.04 -0.04 0.01 -0.04 0.93 0.81 1aweA6 LEU 150 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.84 1aweA6 LEU 150 HB2 -0.01 -0.11 0.19 -0.04 1.64 1.67 1aweA6 GLU 151 H -0.01 0.03 0.06 -0.55 8.60 8.14 1aweA6 GLU 151 HA -0.01 0.02 0.21 -0.75 4.29 3.76 1aweA6 GLU 151 HB3 0.01 0.12 0.13 -0.04 1.99 2.21 1aweA6 GLU 151 HG3 0.00 0.02 -0.00 -0.04 2.34 2.32 1aweA6 GLU 151 HB2 0.01 -0.04 -0.43 -0.04 2.09 1.58 1aweA6 GLU 151 HG2 -0.01 -0.04 0.01 -0.04 2.34 2.27