============================================================================= 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 -12.075 6.099 -7.675 -99.200 -91.000 TRP6 11 1.020 -11.451 6.655 -5.481 -99.200 -91.000 PHE 23 1.000 -10.089 5.146 1.255 -99.200 -91.000 HIS 36 0.900 11.018 4.053 -8.103 -99.200 -91.000 HIS 39 0.900 0.580 9.290 -0.187 -99.200 -91.000 PHE 41 1.000 -5.691 5.552 1.547 -99.200 -91.000 PHE 43 1.000 -8.240 1.629 -1.481 -99.200 -91.000 HIS 54 0.900 8.426 13.015 -11.900 -99.200 -91.000 TYR 67 0.840 2.684 10.017 -6.371 -99.200 -91.000 PHE 73 1.000 -7.129 -7.003 -7.530 -99.200 -91.000 PHE 74 1.000 -1.888 -9.188 -4.336 -99.200 -91.000 TYR 89 0.840 21.571 -0.590 7.998 -99.200 -91.000 HIS 91 0.900 12.536 -0.042 11.950 -99.200 -91.000 PHE 93 1.000 8.238 -1.554 7.966 -99.200 -91.000 PHE 105 1.000 4.717 -1.737 1.486 -99.200 -91.000 TRP 116 1.040 3.384 2.585 7.549 -99.200 -91.000 TRP6 116 1.020 5.268 3.369 6.388 -99.200 -91.000 TYR 125 0.840 -3.354 -11.434 13.524 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aweA18 MET 22 H -0.00 -0.04 -0.04 -0.55 8.47 7.84 1aweA18 MET 22 HA 0.18 0.02 0.15 -0.75 4.52 4.11 1aweA18 MET 22 HB3 0.29 0.06 0.01 -0.04 2.03 2.35 1aweA18 MET 22 HG3 0.02 0.01 0.02 -0.04 2.56 2.56 1aweA18 MET 22 HE3 0.01 0.01 0.00 -0.04 2.10 2.08 1aweA18 MET 22 HB2 0.22 0.04 -0.09 -0.04 2.15 2.28 1aweA18 MET 22 HG2 0.00 -0.09 0.10 -0.04 2.63 2.60 1aweA18 ASN 23 H -0.01 0.25 0.09 -0.55 8.53 8.30 1aweA18 ASN 23 HA -0.12 0.16 0.43 -0.75 4.76 4.47 1aweA18 ASN 23 HB3 -0.06 0.08 0.07 -0.04 2.79 2.84 1aweA18 ASN 23 HD21 -0.03 0.12 -0.10 -0.04 7.03 6.98 1aweA18 ASN 23 HD22 -0.02 0.07 0.02 -0.04 7.74 7.77 1aweA18 ASN 23 HB2 -0.06 0.09 -0.06 -0.04 2.88 2.82 1aweA18 GLU 24 H -0.02 0.08 -0.06 -0.55 8.60 8.06 1aweA18 GLU 24 HA -0.05 0.19 0.29 -0.75 4.29 3.96 1aweA18 GLU 24 HB3 -0.02 0.02 0.04 -0.04 1.99 1.99 1aweA18 GLU 24 HG3 -0.03 0.08 -0.32 -0.04 2.34 2.03 1aweA18 GLU 24 HB2 -0.06 0.10 0.01 -0.04 2.09 2.10 1aweA18 GLU 24 HG2 0.03 -0.30 -0.13 -0.04 2.34 1.90 1aweA18 ILE 25 H 0.03 -0.07 -1.00 -0.55 8.25 6.66 1aweA18 ILE 25 HA 0.06 0.19 0.45 -0.75 4.18 4.13 1aweA18 ILE 25 HB 0.08 -0.12 -0.06 -0.04 1.89 1.75 1aweA18 ILE 25 HG13 -0.24 -0.01 -0.09 -0.04 1.21 0.82 1aweA18 ILE 25 HG23 0.37 0.02 -0.23 -0.04 0.93 1.05 1aweA18 ILE 25 HD13 0.26 0.02 -0.09 -0.04 0.88 1.04 1aweA18 ILE 25 HG12 0.21 -0.01 -0.18 -0.04 1.49 1.47 1aweA18 GLN 26 H 0.00 0.40 -0.09 -0.55 8.47 8.23 1aweA18 GLN 26 HA 0.12 -0.03 0.37 -0.75 4.36 4.07 1aweA18 GLN 26 HB3 -0.34 -0.03 0.00 -0.04 2.02 1.62 1aweA18 GLN 26 HG3 -0.55 0.05 -0.03 -0.04 2.39 1.82 1aweA18 GLN 26 HE21 -2.04 0.05 -0.04 -0.04 6.97 4.90 1aweA18 GLN 26 HE22 -2.80 -0.04 -0.01 -0.04 7.69 4.80 1aweA18 GLN 26 HB2 -0.22 0.12 0.14 -0.04 2.15 2.15 1aweA18 GLN 26 HG2 -0.87 -0.07 0.01 -0.04 2.40 1.43 1aweA18 LYS 27 H -0.05 0.34 -0.49 -0.55 8.42 7.67 1aweA18 LYS 27 HA -0.05 -0.05 0.40 -0.75 4.32 3.87 1aweA18 LYS 27 HB3 -0.07 0.21 0.21 -0.04 1.79 2.10 1aweA18 LYS 27 HG3 -0.06 -0.20 -0.25 -0.04 1.46 0.90 1aweA18 LYS 27 HD3 -0.08 -0.06 -0.18 -0.04 1.68 1.32 1aweA18 LYS 27 HE3 -0.17 -0.03 -0.13 -0.04 2.99 2.61 1aweA18 LYS 27 HB2 -0.07 -0.04 0.03 -0.04 1.87 1.75 1aweA18 LYS 27 HG2 -0.06 0.22 -0.16 -0.04 1.46 1.41 1aweA18 LYS 27 HD2 -0.09 0.27 -0.06 -0.04 1.69 1.77 1aweA18 LYS 27 HE2 -0.12 0.00 -0.38 -0.04 2.99 2.45 1aweA18 ASN 28 H 0.03 0.18 -0.83 -0.55 8.53 7.36 1aweA18 ASN 28 HA -0.12 -0.03 0.44 -0.75 4.76 4.30 1aweA18 ASN 28 HB3 0.05 -0.13 0.17 -0.04 2.79 2.84 1aweA18 ASN 28 HD21 -1.50 0.00 0.13 -0.04 7.03 5.62 1aweA18 ASN 28 HD22 -1.59 -0.09 0.10 -0.04 7.74 6.11 1aweA18 ASN 28 HB2 -0.07 0.22 -0.11 -0.04 2.88 2.87 1aweA18 ILE 29 H 0.08 0.09 -0.08 -0.55 8.25 7.79 1aweA18 ILE 29 HA 0.14 0.13 0.85 -0.75 4.18 4.54 1aweA18 ILE 29 HB 0.20 -0.46 0.26 -0.04 1.89 1.85 1aweA18 ILE 29 HG13 0.16 0.06 0.22 -0.04 1.21 1.61 1aweA18 ILE 29 HG23 0.24 0.04 -0.12 -0.04 0.93 1.05 1aweA18 ILE 29 HD13 0.13 0.00 -0.04 -0.04 0.88 0.94 1aweA18 ILE 29 HG12 0.43 -0.06 0.06 -0.04 1.49 1.88 1aweA18 ASP 30 H 0.15 -0.12 0.10 -0.55 8.40 7.98 1aweA18 ASP 30 HA 0.07 0.32 0.65 -0.75 4.63 4.92 1aweA18 ASP 30 HB3 0.06 -0.25 0.07 -0.04 2.70 2.54 1aweA18 ASP 30 HB2 0.06 0.29 0.22 -0.04 2.71 3.24 1aweA18 GLY 31 H 0.08 0.08 0.17 -0.55 8.43 8.21 1aweA18 GLY 31 HA2 0.10 0.28 0.79 -0.51 4.01 4.67 1aweA18 GLY 31 HA3 0.07 0.03 0.29 -0.51 4.01 3.89 1aweA18 TRP 32 H 0.22 -0.24 -0.06 -0.55 7.97 7.33 1aweA18 TRP 32 HA 0.03 -0.10 0.36 -0.75 4.62 4.15 1aweA18 TRP 32 HB3 0.00 0.07 -0.18 -0.04 3.23 3.08 1aweA18 TRP 32 HD1 -0.01 0.05 0.12 -0.04 7.22 7.34 1aweA18 TRP 32 HE1 -0.03 -0.10 -0.11 -0.04 10.20 9.92 1aweA18 TRP 32 HE3 0.02 -0.06 -0.07 -0.04 7.59 7.43 1aweA18 TRP 32 HZ2 -0.09 -0.07 -0.17 -0.04 7.44 7.07 1aweA18 TRP 32 HZ3 0.01 -0.04 -0.07 -0.04 7.13 7.00 1aweA18 TRP 32 HH2 -0.05 -0.06 -0.06 -0.04 7.19 6.98 1aweA18 TRP 32 HB2 0.01 -0.07 0.05 -0.04 3.23 3.18 1aweA18 GLU 33 H -0.11 -0.14 -0.09 -0.55 8.60 7.71 1aweA18 GLU 33 HA -0.05 0.10 0.23 -0.75 4.29 3.82 1aweA18 GLU 33 HB3 -0.07 -0.04 0.07 -0.04 1.99 1.90 1aweA18 GLU 33 HG3 -0.08 -0.05 -0.03 -0.04 2.34 2.14 1aweA18 GLU 33 HB2 -0.18 -0.05 -0.02 -0.04 2.09 1.80 1aweA18 GLU 33 HG2 -0.05 -0.09 -0.03 -0.04 2.34 2.13 1aweA18 GLY 34 H -0.07 0.01 0.10 -0.55 8.43 7.92 1aweA18 GLY 34 HA2 -0.06 -0.06 0.40 -0.51 4.01 3.78 1aweA18 GLY 34 HA3 -0.18 0.08 0.36 -0.51 4.01 3.75 1aweA18 LYS 35 H 0.00 0.08 0.10 -0.55 8.42 8.04 1aweA18 LYS 35 HA 0.13 0.28 0.68 -0.75 4.32 4.65 1aweA18 LYS 35 HB3 0.05 0.01 0.19 -0.04 1.79 2.00 1aweA18 LYS 35 HG3 0.03 -0.01 0.02 -0.04 1.46 1.46 1aweA18 LYS 35 HD3 0.07 0.05 0.00 -0.04 1.68 1.76 1aweA18 LYS 35 HE3 0.03 -0.02 0.04 -0.04 2.99 3.00 1aweA18 LYS 35 HB2 0.03 -0.06 0.11 -0.04 1.87 1.91 1aweA18 LYS 35 HG2 0.05 0.00 -0.09 -0.04 1.46 1.39 1aweA18 LYS 35 HD2 0.08 0.02 0.09 -0.04 1.69 1.84 1aweA18 LYS 35 HE2 0.03 -0.02 0.01 -0.04 2.99 2.98 1aweA18 ASP 36 H 0.06 0.27 -0.54 -0.55 8.40 7.64 1aweA18 ASP 36 HA 0.20 0.14 0.28 -0.75 4.63 4.51 1aweA18 ASP 36 HB3 0.06 0.27 0.21 -0.04 2.70 3.20 1aweA18 ASP 36 HB2 0.04 -0.16 0.10 -0.04 2.71 2.65 1aweA18 ILE 37 H 0.07 0.26 0.12 -0.55 8.25 8.15 1aweA18 ILE 37 HA -0.16 0.30 0.97 -0.75 4.18 4.53 1aweA18 ILE 37 HB -0.07 0.08 0.01 -0.04 1.89 1.87 1aweA18 ILE 37 HG13 0.13 -0.07 0.16 -0.04 1.21 1.40 1aweA18 ILE 37 HG23 -0.10 0.03 -0.08 -0.04 0.93 0.74 1aweA18 ILE 37 HD13 0.16 0.01 -0.01 -0.04 0.88 0.99 1aweA18 ILE 37 HG12 0.43 0.04 -0.10 -0.04 1.49 1.82 1aweA18 GLY 38 H -0.14 0.99 0.08 -0.55 8.43 8.82 1aweA18 GLY 38 HA2 -0.07 -0.04 0.12 -0.51 4.01 3.51 1aweA18 GLY 38 HA3 -0.03 0.24 0.58 -0.51 4.01 4.29 1aweA18 GLN 39 H -0.02 0.08 -0.67 -0.55 8.47 7.31 1aweA18 GLN 39 HA -0.01 0.19 0.44 -0.75 4.36 4.22 1aweA18 GLN 39 HB3 0.00 0.07 -0.02 -0.04 2.02 2.03 1aweA18 GLN 39 HG3 0.02 0.01 -0.01 -0.04 2.39 2.36 1aweA18 GLN 39 HE21 0.01 0.01 -0.00 -0.04 6.97 6.94 1aweA18 GLN 39 HE22 0.01 0.01 -0.02 -0.04 7.69 7.66 1aweA18 GLN 39 HB2 0.00 -0.08 -0.06 -0.04 2.15 1.97 1aweA18 GLN 39 HG2 0.01 0.01 -0.08 -0.04 2.40 2.30 1aweA18 CYS 40 H -0.04 -0.09 -0.18 -0.55 8.50 7.64 1aweA18 CYS 40 HA -0.02 0.31 0.83 -0.75 4.58 4.93 1aweA18 CYS 40 HB3 -0.02 0.01 -0.10 -0.04 2.97 2.82 1aweA18 CYS 40 HB2 -0.03 0.05 0.02 -0.04 2.97 2.97 1aweA18 CYS 41 H -0.08 -0.04 -0.08 -0.55 8.50 7.74 1aweA18 CYS 41 HA -0.07 0.16 0.13 -0.75 4.58 4.04 1aweA18 CYS 41 HB3 -0.07 -0.23 0.09 -0.04 2.97 2.72 1aweA18 CYS 41 HB2 -0.06 0.08 -0.43 -0.04 2.97 2.52 1aweA18 ASN 42 H -0.14 0.10 0.12 -0.55 8.53 8.06 1aweA18 ASN 42 HA -0.50 -0.09 0.39 -0.75 4.76 3.81 1aweA18 ASN 42 HB3 -0.59 0.06 0.53 -0.04 2.79 2.75 1aweA18 ASN 42 HD21 -0.94 0.17 -0.03 -0.04 7.03 6.19 1aweA18 ASN 42 HD22 -1.23 0.00 -0.02 -0.04 7.74 6.45 1aweA18 ASN 42 HB2 -0.48 0.06 -0.27 -0.04 2.88 2.15 1aweA18 GLU 43 H -0.14 0.03 0.00 -0.55 8.60 7.94 1aweA18 GLU 43 HA -0.08 0.15 0.28 -0.75 4.29 3.88 1aweA18 GLU 43 HB3 0.02 0.17 0.04 -0.04 1.99 2.18 1aweA18 GLU 43 HG3 -0.04 -0.09 -0.05 -0.04 2.34 2.11 1aweA18 GLU 43 HB2 -0.02 -0.13 0.05 -0.04 2.09 1.94 1aweA18 GLU 43 HG2 -0.01 0.07 0.03 -0.04 2.34 2.39 1aweA18 PHE 44 H -0.33 -0.36 -0.89 -0.55 8.34 6.22 1aweA18 PHE 44 HA 0.04 -0.07 0.30 -0.75 4.62 4.14 1aweA18 PHE 44 HB3 0.14 0.02 -0.09 -0.04 3.06 3.10 1aweA18 PHE 44 HD2 0.05 0.02 -0.11 -0.04 7.28 7.19 1aweA18 PHE 44 HE2 -0.71 -0.01 -0.04 -0.04 7.38 6.57 1aweA18 PHE 44 HZ -0.35 -0.04 -0.02 -0.04 7.32 6.87 1aweA18 PHE 44 HB2 -0.01 0.25 -0.40 -0.04 3.15 2.94 1aweA18 ILE 45 H 0.38 0.44 0.21 -0.55 8.25 8.72 1aweA18 ILE 45 HA 0.15 0.27 0.86 -0.75 4.18 4.70 1aweA18 ILE 45 HB 0.17 0.01 -0.05 -0.04 1.89 1.98 1aweA18 ILE 45 HG13 0.14 -0.24 -0.48 -0.04 1.21 0.58 1aweA18 ILE 45 HG23 0.10 0.02 -0.18 -0.04 0.93 0.83 1aweA18 ILE 45 HD13 0.08 0.03 -0.14 -0.04 0.88 0.81 1aweA18 ILE 45 HG12 0.11 0.10 -0.35 -0.04 1.49 1.31 1aweA18 MET 46 H 0.21 0.32 0.22 -0.55 8.47 8.68 1aweA18 MET 46 HA 0.04 0.26 0.98 -0.75 4.52 5.05 1aweA18 MET 46 HB3 0.08 0.03 -0.09 -0.04 2.03 2.01 1aweA18 MET 46 HG3 -0.06 -0.03 -0.20 -0.04 2.56 2.22 1aweA18 MET 46 HE3 -0.08 -0.04 -0.04 -0.04 2.10 1.89 1aweA18 MET 46 HB2 0.04 0.08 -0.01 -0.04 2.15 2.22 1aweA18 MET 46 HG2 0.07 -0.10 0.19 -0.04 2.63 2.74 1aweA18 GLU 47 H -0.14 0.26 0.08 -0.55 8.60 8.26 1aweA18 GLU 47 HA -1.14 0.20 1.07 -0.75 4.29 3.66 1aweA18 GLU 47 HB3 -0.72 -0.00 -0.14 -0.04 1.99 1.09 1aweA18 GLU 47 HG3 -0.16 -0.03 0.18 -0.04 2.34 2.29 1aweA18 GLU 47 HB2 -1.31 0.03 -0.00 -0.04 2.09 0.77 1aweA18 GLU 47 HG2 -0.13 0.04 -0.01 -0.04 2.34 2.20 1aweA18 GLY 48 H -0.43 0.63 0.17 -0.55 8.43 8.25 1aweA18 GLY 48 HA2 -0.04 0.07 0.46 -0.51 4.01 3.99 1aweA18 GLY 48 HA3 -0.07 0.00 0.25 -0.51 4.01 3.68 1aweA18 THR 49 H -0.03 0.18 0.16 -0.55 8.28 8.04 1aweA18 THR 49 HA -0.41 -0.03 1.22 -0.75 4.39 4.42 1aweA18 THR 49 HB -1.22 0.02 0.02 -0.04 4.32 3.11 1aweA18 THR 49 HG23 -0.12 -0.00 0.06 -0.04 1.22 1.12 1aweA18 LEU 50 H -0.57 0.39 0.37 -0.55 8.37 8.01 1aweA18 LEU 50 HA -0.37 0.25 0.93 -0.75 4.35 4.40 1aweA18 LEU 50 HB3 -0.62 -0.08 -0.05 -0.04 1.64 0.84 1aweA18 LEU 50 HG -5.54 0.04 -0.31 -0.04 1.64 -4.21 1aweA18 LEU 50 HD13 -1.27 -0.01 -0.40 -0.04 0.93 -0.80 1aweA18 LEU 50 HD23 -1.06 0.01 -0.13 -0.04 0.89 -0.33 1aweA18 LEU 50 HB2 -1.14 0.02 -0.02 -0.04 1.64 0.45 1aweA18 THR 51 H 0.08 0.31 0.27 -0.55 8.28 8.38 1aweA18 THR 51 HA -0.01 0.17 1.13 -0.75 4.39 4.92 1aweA18 THR 51 HB 0.08 0.16 0.23 -0.04 4.32 4.75 1aweA18 THR 51 HG23 0.04 -0.01 -0.15 -0.04 1.22 1.05 1aweA18 ARG 52 H 0.05 0.45 0.24 -0.55 8.46 8.65 1aweA18 ARG 52 HA 0.11 0.10 0.56 -0.75 4.34 4.35 1aweA18 ARG 52 HB3 0.07 0.02 0.13 -0.04 1.80 1.97 1aweA18 ARG 52 HG3 0.01 -0.18 0.02 -0.04 1.67 1.48 1aweA18 ARG 52 HD3 -0.01 -0.00 -0.06 -0.04 3.22 3.11 1aweA18 ARG 52 HB2 0.09 -0.06 0.00 -0.04 1.90 1.90 1aweA18 ARG 52 HG2 0.01 0.28 -0.16 -0.04 1.67 1.76 1aweA18 ARG 52 HD2 -0.02 -0.02 -0.04 -0.04 3.22 3.10 1aweA18 VAL 53 H 0.03 0.94 0.51 -0.55 8.24 9.16 1aweA18 VAL 53 HA 0.03 -0.09 0.45 -0.75 4.13 3.77 1aweA18 VAL 53 HB 0.01 0.09 0.17 -0.04 2.12 2.35 1aweA18 VAL 53 HG13 0.03 -0.02 -0.08 -0.04 0.97 0.85 1aweA18 VAL 53 HG23 0.04 0.00 0.07 -0.04 0.95 1.02 1aweA18 GLY 54 H 0.03 0.10 0.17 -0.55 8.43 8.19 1aweA18 GLY 54 HA2 0.02 0.03 0.37 -0.51 4.01 3.92 1aweA18 GLY 54 HA3 0.01 0.23 0.71 -0.51 4.01 4.44 1aweA18 ALA 55 H 0.05 0.03 -0.24 -0.55 8.40 7.70 1aweA18 ALA 55 HA 0.05 0.12 0.47 -0.75 4.34 4.23 1aweA18 ALA 55 HB3 0.09 0.05 -0.09 -0.04 1.41 1.42 1aweA18 LYS 56 H 0.03 -0.13 0.09 -0.55 8.42 7.86 1aweA18 LYS 56 HA 0.01 -0.06 0.32 -0.75 4.32 3.84 1aweA18 LYS 56 HB3 -0.01 -0.05 0.05 -0.04 1.79 1.74 1aweA18 LYS 56 HG3 -0.05 0.27 -0.07 -0.04 1.46 1.56 1aweA18 LYS 56 HD3 -0.02 -0.04 -0.04 -0.04 1.68 1.54 1aweA18 LYS 56 HE3 -0.00 0.01 -0.08 -0.04 2.99 2.88 1aweA18 LYS 56 HB2 -0.04 0.02 0.09 -0.04 1.87 1.90 1aweA18 LYS 56 HG2 0.00 -0.14 -0.58 -0.04 1.46 0.70 1aweA18 LYS 56 HD2 -0.04 0.01 -0.00 -0.04 1.69 1.62 1aweA18 LYS 56 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.89 1aweA18 HIS 57 H 0.08 0.26 -0.03 -0.55 8.41 8.18 1aweA18 HIS 57 HA -0.02 0.20 0.92 -0.75 4.63 4.97 1aweA18 HIS 57 HB3 -0.03 -0.03 -0.01 -0.04 3.20 3.08 1aweA18 HIS 57 HD2 -0.06 0.25 0.20 -0.04 6.97 7.32 1aweA18 HIS 57 HE1 -0.02 -0.04 0.04 -0.04 7.75 7.69 1aweA18 HIS 57 HB2 -0.02 -0.01 -0.13 -0.04 3.26 3.07 1aweA18 GLU 58 H 0.01 0.42 0.28 -0.55 8.60 8.76 1aweA18 GLU 58 HA -0.03 0.10 1.14 -0.75 4.29 4.75 1aweA18 GLU 58 HB3 -0.07 -0.01 -0.07 -0.04 1.99 1.81 1aweA18 GLU 58 HG3 -0.09 0.02 -0.02 -0.04 2.34 2.21 1aweA18 GLU 58 HB2 -0.03 -0.00 -0.09 -0.04 2.09 1.93 1aweA18 GLU 58 HG2 -0.09 -0.03 -0.18 -0.04 2.34 2.00 1aweA18 ARG 59 H -0.13 0.43 0.26 -0.55 8.46 8.46 1aweA18 ARG 59 HA -0.17 0.11 0.72 -0.75 4.34 4.24 1aweA18 ARG 59 HB3 -0.08 -0.03 -0.00 -0.04 1.80 1.65 1aweA18 ARG 59 HG3 -0.18 -0.08 0.02 -0.04 1.67 1.39 1aweA18 ARG 59 HD3 0.02 -0.04 -0.20 -0.04 3.22 2.95 1aweA18 ARG 59 HB2 -0.07 0.01 -0.37 -0.04 1.90 1.42 1aweA18 ARG 59 HG2 -0.06 -0.08 -0.15 -0.04 1.67 1.34 1aweA18 ARG 59 HD2 0.13 -0.07 -0.15 -0.04 3.22 3.10 1aweA18 HIS 60 H 0.13 0.35 0.17 -0.55 8.41 8.51 1aweA18 HIS 60 HA -0.04 -0.06 0.67 -0.75 4.63 4.45 1aweA18 HIS 60 HB3 0.19 0.02 0.10 -0.04 3.20 3.47 1aweA18 HIS 60 HD2 0.37 0.02 -0.05 -0.04 6.97 7.27 1aweA18 HIS 60 HE1 0.06 -0.02 -0.08 -0.04 7.75 7.66 1aweA18 HIS 60 HB2 0.25 0.06 0.18 -0.04 3.26 3.71 1aweA18 ILE 61 H -0.30 0.03 0.63 -0.55 8.25 8.06 1aweA18 ILE 61 HA -0.15 -0.03 0.62 -0.75 4.18 3.86 1aweA18 ILE 61 HB -0.63 0.07 0.09 -0.04 1.89 1.38 1aweA18 ILE 61 HG13 -1.37 -0.07 -0.00 -0.04 1.21 -0.27 1aweA18 ILE 61 HG23 -0.41 -0.04 -0.02 -0.04 0.93 0.42 1aweA18 ILE 61 HD13 -0.41 0.00 -0.10 -0.04 0.88 0.34 1aweA18 ILE 61 HG12 -0.61 0.11 0.24 -0.04 1.49 1.19 1aweA18 PHE 62 H -0.03 0.30 0.24 -0.55 8.34 8.29 1aweA18 PHE 62 HA 0.08 0.18 0.69 -0.75 4.62 4.82 1aweA18 PHE 62 HB3 0.22 -0.09 0.19 -0.04 3.06 3.33 1aweA18 PHE 62 HD2 0.42 0.04 -0.14 -0.04 7.28 7.56 1aweA18 PHE 62 HE2 -0.20 -0.03 -0.14 -0.04 7.38 6.96 1aweA18 PHE 62 HZ -0.50 0.01 -0.07 -0.04 7.32 6.72 1aweA18 PHE 62 HB2 0.11 0.09 -0.42 -0.04 3.15 2.89 1aweA18 LEU 63 H 0.10 0.27 0.23 -0.55 8.37 8.42 1aweA18 LEU 63 HA -0.01 -0.12 0.77 -0.75 4.35 4.24 1aweA18 LEU 63 HB3 0.05 0.03 0.15 -0.04 1.64 1.83 1aweA18 LEU 63 HG 0.16 -0.32 0.10 -0.04 1.64 1.53 1aweA18 LEU 63 HD13 0.12 -0.03 -0.50 -0.04 0.93 0.48 1aweA18 LEU 63 HD23 0.09 0.04 -0.13 -0.04 0.89 0.84 1aweA18 LEU 63 HB2 0.05 -0.01 0.10 -0.04 1.64 1.73 1aweA18 PHE 64 H 0.05 0.43 0.25 -0.55 8.34 8.52 1aweA18 PHE 64 HA 0.06 0.05 0.84 -0.75 4.62 4.81 1aweA18 PHE 64 HB3 -0.18 -0.27 0.17 -0.04 3.06 2.73 1aweA18 PHE 64 HD2 -0.05 -0.10 -0.42 -0.04 7.28 6.67 1aweA18 PHE 64 HE2 -0.25 0.01 -0.06 -0.04 7.38 7.03 1aweA18 PHE 64 HZ -0.26 0.00 -0.04 -0.04 7.32 6.98 1aweA18 PHE 64 HB2 -0.12 0.32 0.31 -0.04 3.15 3.62 1aweA18 ASP 65 H 0.06 0.03 0.03 -0.55 8.40 7.97 1aweA18 ASP 65 HA 0.08 0.19 0.19 -0.75 4.63 4.33 1aweA18 ASP 65 HB3 -0.00 -0.17 -0.03 -0.04 2.70 2.46 1aweA18 ASP 65 HB2 0.04 0.04 -0.09 -0.04 2.71 2.66 1aweA18 GLY 66 H 0.08 -0.25 -0.74 -0.55 8.43 6.98 1aweA18 GLY 66 HA2 0.02 0.27 0.71 -0.51 4.01 4.50 1aweA18 GLY 66 HA3 0.02 -0.07 0.26 -0.51 4.01 3.71 1aweA18 LEU 67 H 0.07 0.03 0.04 -0.55 8.37 7.96 1aweA18 LEU 67 HA -0.03 -0.01 0.45 -0.75 4.35 4.01 1aweA18 LEU 67 HB3 0.04 0.09 0.24 -0.04 1.64 1.97 1aweA18 LEU 67 HG 0.03 -0.28 -0.56 -0.04 1.64 0.79 1aweA18 LEU 67 HD13 -0.07 -0.01 -0.14 -0.04 0.93 0.67 1aweA18 LEU 67 HD23 0.17 0.02 -0.12 -0.04 0.89 0.92 1aweA18 LEU 67 HB2 -0.27 0.01 -0.20 -0.04 1.64 1.14 1aweA18 MET 68 H -0.16 0.04 0.34 -0.55 8.47 8.15 1aweA18 MET 68 HA -0.13 -0.11 0.69 -0.75 4.52 4.21 1aweA18 MET 68 HB3 -0.12 0.14 0.25 -0.04 2.03 2.27 1aweA18 MET 68 HG3 0.06 0.02 -0.03 -0.04 2.56 2.56 1aweA18 MET 68 HE3 0.19 0.00 -0.15 -0.04 2.10 2.11 1aweA18 MET 68 HB2 -0.02 -0.04 0.21 -0.04 2.15 2.26 1aweA18 MET 68 HG2 -0.03 -0.07 0.04 -0.04 2.63 2.52 1aweA18 ILE 69 H -0.32 0.30 0.23 -0.55 8.25 7.91 1aweA18 ILE 69 HA -0.34 0.39 1.00 -0.75 4.18 4.48 1aweA18 ILE 69 HB -0.64 -0.06 -0.14 -0.04 1.89 1.01 1aweA18 ILE 69 HG13 -0.37 -0.07 -0.14 -0.04 1.21 0.60 1aweA18 ILE 69 HG23 -1.64 -0.02 0.17 -0.04 0.93 -0.60 1aweA18 ILE 69 HD13 -0.16 -0.01 -0.41 -0.04 0.88 0.26 1aweA18 ILE 69 HG12 -0.29 0.07 -0.36 -0.04 1.49 0.87 1aweA18 CYS 70 H -0.15 0.62 0.28 -0.55 8.50 8.70 1aweA18 CYS 70 HA -0.07 0.16 0.98 -0.75 4.58 4.89 1aweA18 CYS 70 HB3 -0.05 -0.08 -0.15 -0.04 2.97 2.65 1aweA18 CYS 70 HB2 -0.07 0.04 -0.16 -0.04 2.97 2.74 1aweA18 CYS 71 H 0.04 0.58 -0.03 -0.55 8.50 8.54 1aweA18 CYS 71 HA 0.04 0.15 0.70 -0.75 4.58 4.72 1aweA18 CYS 71 HB3 0.23 0.27 0.02 -0.04 2.97 3.45 1aweA18 CYS 71 HB2 0.26 -0.16 0.19 -0.04 2.97 3.22 1aweA18 LYS 72 H 0.00 0.72 0.26 -0.55 8.42 8.85 1aweA18 LYS 72 HA -0.08 0.01 0.52 -0.75 4.32 4.01 1aweA18 LYS 72 HB3 -0.05 -0.01 0.10 -0.04 1.79 1.79 1aweA18 LYS 72 HG3 0.01 -0.31 0.32 -0.04 1.46 1.44 1aweA18 LYS 72 HD3 -0.01 0.02 0.02 -0.04 1.68 1.67 1aweA18 LYS 72 HE3 -0.02 -0.09 -0.18 -0.04 2.99 2.66 1aweA18 LYS 72 HB2 -0.08 0.03 0.04 -0.04 1.87 1.82 1aweA18 LYS 72 HG2 -0.01 0.23 0.21 -0.04 1.46 1.85 1aweA18 LYS 72 HD2 -0.05 -0.01 -0.00 -0.04 1.69 1.59 1aweA18 LYS 72 HE2 -0.00 0.06 -0.06 -0.04 2.99 2.94 1aweA18 SER 73 H -0.19 0.71 0.64 -0.55 8.46 9.08 1aweA18 SER 73 HA -0.98 0.15 1.02 -0.75 4.49 3.92 1aweA18 SER 73 HB3 -0.39 -0.08 -0.59 -0.04 3.93 2.82 1aweA18 SER 73 HB2 -1.58 0.00 -0.12 -0.04 3.95 2.21 1aweA18 ASN 74 H -0.11 0.09 0.10 -0.55 8.53 8.07 1aweA18 ASN 74 HA -0.03 0.08 0.55 -0.75 4.76 4.61 1aweA18 ASN 74 HB3 0.04 0.01 0.00 -0.04 2.79 2.80 1aweA18 ASN 74 HD21 0.02 0.00 0.10 -0.04 7.03 7.11 1aweA18 ASN 74 HD22 0.00 -0.01 0.09 -0.04 7.74 7.78 1aweA18 ASN 74 HB2 0.27 0.10 -0.09 -0.04 2.88 3.12 1aweA18 HIS 75 H 0.19 0.03 -0.02 -0.55 8.41 8.06 1aweA18 HIS 75 HA 0.06 0.16 0.59 -0.75 4.63 4.70 1aweA18 HIS 75 HB3 0.14 -0.03 0.15 -0.04 3.20 3.41 1aweA18 HIS 75 HD2 0.07 -0.01 0.01 -0.04 6.97 6.99 1aweA18 HIS 75 HE1 0.03 -0.02 0.05 -0.04 7.75 7.77 1aweA18 HIS 75 HB2 0.17 -0.05 -0.15 -0.04 3.26 3.19 1aweA18 GLY 76 H 0.44 0.32 0.23 -0.55 8.43 8.87 1aweA18 GLY 76 HA2 0.21 0.10 0.49 -0.51 4.01 4.30 1aweA18 GLY 76 HA3 0.10 0.06 0.33 -0.51 4.01 3.99 1aweA18 GLN 77 H 0.05 0.15 0.03 -0.55 8.47 8.15 1aweA18 GLN 77 HA -0.28 0.29 0.98 -0.75 4.36 4.59 1aweA18 GLN 77 HB3 -0.10 -0.02 -0.08 -0.04 2.02 1.77 1aweA18 GLN 77 HG3 0.04 0.01 0.10 -0.04 2.39 2.50 1aweA18 GLN 77 HE21 0.16 0.01 -0.00 -0.04 6.97 7.09 1aweA18 GLN 77 HE22 0.29 -0.03 -0.03 -0.04 7.69 7.87 1aweA18 GLN 77 HB2 -0.15 0.12 0.10 -0.04 2.15 2.18 1aweA18 GLN 77 HG2 0.06 -0.05 0.14 -0.04 2.40 2.51 1aweA18 PRO 78 HA -0.02 0.01 0.61 -0.51 4.44 4.53 1aweA18 PRO 78 HB3 -0.02 0.01 0.10 -0.04 2.02 2.07 1aweA18 PRO 78 HG3 -0.01 0.03 0.02 -0.04 2.03 2.03 1aweA18 PRO 78 HD3 -0.04 0.00 -0.33 -0.04 3.65 3.24 1aweA18 PRO 78 HB2 -0.02 0.03 0.02 -0.04 2.28 2.27 1aweA18 PRO 78 HG2 -0.03 0.10 0.08 -0.04 2.03 2.13 1aweA18 PRO 78 HD2 -0.11 0.22 0.17 -0.04 3.68 3.91 1aweA18 ARG 79 H -0.02 -0.04 0.27 -0.55 8.46 8.11 1aweA18 ARG 79 HA -0.04 0.20 0.56 -0.75 4.34 4.31 1aweA18 ARG 79 HB3 -0.03 -0.02 0.02 -0.04 1.80 1.73 1aweA18 ARG 79 HG3 -0.05 0.13 0.06 -0.04 1.67 1.76 1aweA18 ARG 79 HD3 -0.03 0.00 -0.02 -0.04 3.22 3.13 1aweA18 ARG 79 HB2 -0.04 0.12 -0.31 -0.04 1.90 1.63 1aweA18 ARG 79 HG2 -0.04 -0.10 0.16 -0.04 1.67 1.66 1aweA18 ARG 79 HD2 -0.04 -0.08 -0.08 -0.04 3.22 2.98 1aweA18 LEU 80 H -0.02 -0.01 0.21 -0.55 8.37 8.01 1aweA18 LEU 80 HA -0.01 0.13 0.52 -0.75 4.35 4.23 1aweA18 LEU 80 HB3 -0.01 0.05 0.09 -0.04 1.64 1.73 1aweA18 LEU 80 HG -0.01 -0.22 0.18 -0.04 1.64 1.54 1aweA18 LEU 80 HD13 -0.01 0.02 0.05 -0.04 0.93 0.95 1aweA18 LEU 80 HD23 -0.00 0.02 0.04 -0.04 0.89 0.90 1aweA18 LEU 80 HB2 -0.01 0.06 0.11 -0.04 1.64 1.76 1aweA18 PRO 81 HA -0.01 0.13 0.43 -0.51 4.44 4.48 1aweA18 PRO 81 HB3 -0.01 0.01 0.03 -0.04 2.02 2.01 1aweA18 PRO 81 HG3 -0.01 0.03 -0.01 -0.04 2.03 1.99 1aweA18 PRO 81 HD3 -0.01 0.02 0.15 -0.04 3.65 3.77 1aweA18 PRO 81 HB2 -0.02 0.08 -0.09 -0.04 2.28 2.21 1aweA18 PRO 81 HG2 -0.02 0.14 -0.12 -0.04 2.03 1.98 1aweA18 PRO 81 HD2 -0.02 -0.04 -0.10 -0.04 3.68 3.48 1aweA18 GLY 82 H -0.02 0.06 -1.10 -0.55 8.43 6.82 1aweA18 GLY 82 HA2 -0.03 -0.02 0.26 -0.51 4.01 3.71 1aweA18 GLY 82 HA3 -0.03 0.02 0.24 -0.51 4.01 3.73 1aweA18 ALA 83 H -0.04 0.28 -0.01 -0.55 8.40 8.08 1aweA18 ALA 83 HA -0.05 -0.01 0.31 -0.75 4.34 3.84 1aweA18 ALA 83 HB3 -0.03 0.06 -0.15 -0.04 1.41 1.25 1aweA18 SER 84 H -0.04 0.09 0.08 -0.55 8.46 8.04 1aweA18 SER 84 HA -0.05 -0.01 0.27 -0.75 4.49 3.95 1aweA18 SER 84 HB3 -0.03 0.00 0.02 -0.04 3.93 3.89 1aweA18 SER 84 HB2 -0.03 0.01 0.04 -0.04 3.95 3.93 1aweA18 ASN 85 H -0.03 0.06 0.02 -0.55 8.53 8.03 1aweA18 ASN 85 HA -0.01 -0.02 0.31 -0.75 4.76 4.28 1aweA18 ASN 85 HB3 -0.04 -0.03 0.21 -0.04 2.79 2.89 1aweA18 ASN 85 HD21 -0.02 -0.04 0.01 -0.04 7.03 6.93 1aweA18 ASN 85 HD22 -0.01 -0.06 0.01 -0.04 7.74 7.64 1aweA18 ASN 85 HB2 -0.04 0.23 -0.28 -0.04 2.88 2.75 1aweA18 ALA 86 H 0.00 0.17 0.00 -0.55 8.40 8.03 1aweA18 ALA 86 HA -0.03 0.16 0.15 -0.75 4.34 3.86 1aweA18 ALA 86 HB3 0.04 0.14 -0.10 -0.04 1.41 1.45 1aweA18 GLU 87 H -0.04 0.26 -0.46 -0.55 8.60 7.81 1aweA18 GLU 87 HA 0.06 -0.03 0.32 -0.75 4.29 3.88 1aweA18 GLU 87 HB3 0.14 -0.07 0.07 -0.04 1.99 2.09 1aweA18 GLU 87 HG3 -0.06 0.16 0.07 -0.04 2.34 2.46 1aweA18 GLU 87 HB2 -0.14 0.03 0.20 -0.04 2.09 2.14 1aweA18 GLU 87 HG2 0.02 -0.05 0.04 -0.04 2.34 2.31 1aweA18 TYR 88 H -0.01 -0.05 -0.23 -0.55 8.29 7.45 1aweA18 TYR 88 HA 0.04 -0.01 0.46 -0.75 4.56 4.30 1aweA18 TYR 88 HB3 0.06 -0.03 0.06 -0.04 2.98 3.02 1aweA18 TYR 88 HD2 0.10 -0.00 -0.02 -0.04 7.15 7.19 1aweA18 TYR 88 HE2 0.21 -0.19 0.04 -0.04 6.85 6.88 1aweA18 TYR 88 HB2 0.06 0.13 -0.05 -0.04 3.06 3.16 1aweA18 ARG 89 H 0.15 0.24 0.17 -0.55 8.46 8.47 1aweA18 ARG 89 HA 0.09 0.40 0.75 -0.75 4.34 4.82 1aweA18 ARG 89 HB3 0.03 -0.10 0.14 -0.04 1.80 1.82 1aweA18 ARG 89 HG3 0.04 0.04 0.09 -0.04 1.67 1.80 1aweA18 ARG 89 HD3 0.01 -0.01 0.01 -0.04 3.22 3.20 1aweA18 ARG 89 HB2 0.05 0.09 -0.12 -0.04 1.90 1.88 1aweA18 ARG 89 HG2 0.04 -0.09 0.05 -0.04 1.67 1.62 1aweA18 ARG 89 HD2 0.01 -0.04 0.01 -0.04 3.22 3.16 1aweA18 LEU 90 H 0.07 -0.03 -0.24 -0.55 8.37 7.63 1aweA18 LEU 90 HA 0.02 0.09 0.38 -0.75 4.35 4.08 1aweA18 LEU 90 HB3 0.07 -0.12 0.14 -0.04 1.64 1.69 1aweA18 LEU 90 HG 0.02 -0.19 0.03 -0.04 1.64 1.45 1aweA18 LEU 90 HD13 0.01 -0.04 -0.04 -0.04 0.93 0.83 1aweA18 LEU 90 HD23 -0.12 -0.02 -0.23 -0.04 0.89 0.49 1aweA18 LEU 90 HB2 -0.02 0.05 0.02 -0.04 1.64 1.65 1aweA18 LYS 91 H -0.09 0.11 0.05 -0.55 8.42 7.94 1aweA18 LYS 91 HA -0.07 0.12 0.88 -0.75 4.32 4.50 1aweA18 LYS 91 HB3 -0.06 -0.17 0.17 -0.04 1.79 1.68 1aweA18 LYS 91 HG3 -0.04 -0.02 0.11 -0.04 1.46 1.47 1aweA18 LYS 91 HD3 -0.03 0.03 -0.02 -0.04 1.68 1.63 1aweA18 LYS 91 HE3 -0.02 -0.04 -0.01 -0.04 2.99 2.88 1aweA18 LYS 91 HB2 -0.04 0.15 0.03 -0.04 1.87 1.97 1aweA18 LYS 91 HG2 -0.02 -0.04 -0.02 -0.04 1.46 1.34 1aweA18 LYS 91 HD2 -0.02 0.03 0.03 -0.04 1.69 1.70 1aweA18 LYS 91 HE2 -0.03 -0.00 -0.01 -0.04 2.99 2.90 1aweA18 GLU 92 H -0.17 0.18 0.09 -0.55 8.60 8.15 1aweA18 GLU 92 HA -0.51 0.03 0.53 -0.75 4.29 3.59 1aweA18 GLU 92 HB3 -1.43 -0.01 0.00 -0.04 1.99 0.51 1aweA18 GLU 92 HG3 -0.20 -0.09 -0.05 -0.04 2.34 1.96 1aweA18 GLU 92 HB2 -0.31 0.05 0.13 -0.04 2.09 1.92 1aweA18 GLU 92 HG2 -0.14 -0.00 -0.01 -0.04 2.34 2.15 1aweA18 LYS 93 H -0.74 0.52 0.25 -0.55 8.42 7.90 1aweA18 LYS 93 HA -1.08 0.18 0.84 -0.75 4.32 3.50 1aweA18 LYS 93 HB3 0.03 -0.08 0.04 -0.04 1.79 1.73 1aweA18 LYS 93 HG3 -0.16 0.03 -0.23 -0.04 1.46 1.06 1aweA18 LYS 93 HD3 0.21 -0.09 -0.12 -0.04 1.68 1.63 1aweA18 LYS 93 HE3 0.15 0.12 -0.11 -0.04 2.99 3.11 1aweA18 LYS 93 HB2 -0.27 -0.09 0.05 -0.04 1.87 1.52 1aweA18 LYS 93 HG2 -0.13 0.22 -0.77 -0.04 1.46 0.73 1aweA18 LYS 93 HD2 0.06 -0.04 -0.15 -0.04 1.69 1.53 1aweA18 LYS 93 HE2 0.23 -0.04 -0.09 -0.04 2.99 3.05 1aweA18 PHE 94 H -1.42 0.26 -0.08 -0.55 8.34 6.55 1aweA18 PHE 94 HA -0.34 -0.04 0.59 -0.75 4.62 4.07 1aweA18 PHE 94 HB3 -0.15 0.08 0.15 -0.04 3.06 3.10 1aweA18 PHE 94 HD2 -0.14 0.04 -0.01 -0.04 7.28 7.13 1aweA18 PHE 94 HE2 -0.09 0.03 -0.03 -0.04 7.38 7.24 1aweA18 PHE 94 HZ -0.09 0.01 -0.01 -0.04 7.32 7.19 1aweA18 PHE 94 HB2 -0.17 0.08 0.25 -0.04 3.15 3.26 1aweA18 PHE 95 H -0.30 0.31 0.42 -0.55 8.34 8.21 1aweA18 PHE 95 HA 0.05 0.29 0.80 -0.75 4.62 5.00 1aweA18 PHE 95 HB3 0.01 -0.01 0.19 -0.04 3.06 3.21 1aweA18 PHE 95 HD2 0.02 0.18 -0.19 -0.04 7.28 7.24 1aweA18 PHE 95 HE2 0.03 0.10 -0.06 -0.04 7.38 7.41 1aweA18 PHE 95 HZ -0.00 0.13 -0.01 -0.04 7.32 7.40 1aweA18 PHE 95 HB2 0.00 -0.01 -0.04 -0.04 3.15 3.06 1aweA18 MET 96 H -0.01 -0.06 0.30 -0.55 8.47 8.16 1aweA18 MET 96 HA 0.08 0.05 0.33 -0.75 4.52 4.23 1aweA18 MET 96 HB3 0.01 -0.11 0.16 -0.04 2.03 2.05 1aweA18 MET 96 HG3 0.06 -0.02 -0.28 -0.04 2.56 2.29 1aweA18 MET 96 HE3 0.04 -0.02 -0.23 -0.04 2.10 1.85 1aweA18 MET 96 HB2 0.04 -0.03 0.06 -0.04 2.15 2.18 1aweA18 MET 96 HG2 0.05 0.11 -0.50 -0.04 2.63 2.25 1aweA18 ARG 97 H 0.07 0.04 -0.40 -0.55 8.46 7.62 1aweA18 ARG 97 HA 0.06 0.12 0.21 -0.75 4.34 3.97 1aweA18 ARG 97 HB3 0.07 0.02 -0.11 -0.04 1.80 1.74 1aweA18 ARG 97 HG3 0.04 0.06 0.03 -0.04 1.67 1.77 1aweA18 ARG 97 HD3 0.04 -0.03 -0.01 -0.04 3.22 3.18 1aweA18 ARG 97 HB2 0.05 -0.04 0.01 -0.04 1.90 1.88 1aweA18 ARG 97 HG2 0.04 0.04 0.06 -0.04 1.67 1.77 1aweA18 ARG 97 HD2 0.03 -0.02 0.00 -0.04 3.22 3.20 1aweA18 LYS 98 H 0.10 0.63 -0.90 -0.55 8.42 7.69 1aweA18 LYS 98 HA 0.04 0.06 0.51 -0.75 4.32 4.17 1aweA18 LYS 98 HB3 0.04 0.22 0.17 -0.04 1.79 2.18 1aweA18 LYS 98 HG3 0.07 -0.04 0.02 -0.04 1.46 1.47 1aweA18 LYS 98 HD3 0.08 -0.07 -0.17 -0.04 1.68 1.47 1aweA18 LYS 98 HE3 0.04 -0.00 -0.02 -0.04 2.99 2.96 1aweA18 LYS 98 HB2 0.03 -0.05 0.10 -0.04 1.87 1.91 1aweA18 LYS 98 HG2 0.12 -0.08 -0.06 -0.04 1.46 1.39 1aweA18 LYS 98 HD2 0.06 0.27 -0.48 -0.04 1.69 1.49 1aweA18 LYS 98 HE2 0.05 -0.04 -0.04 -0.04 2.99 2.92 1aweA18 VAL 99 H 0.03 0.23 0.24 -0.55 8.24 8.18 1aweA18 VAL 99 HA 0.04 0.01 0.97 -0.75 4.13 4.39 1aweA18 VAL 99 HB 0.08 -0.11 0.03 -0.04 2.12 2.08 1aweA18 VAL 99 HG13 0.11 -0.03 -0.37 -0.04 0.97 0.65 1aweA18 VAL 99 HG23 0.05 -0.03 -0.18 -0.04 0.95 0.74 1aweA18 GLN 100 H -0.00 0.18 0.06 -0.55 8.47 8.16 1aweA18 GLN 100 HA -0.03 0.10 0.70 -0.75 4.36 4.38 1aweA18 GLN 100 HB3 -0.03 -0.02 -0.03 -0.04 2.02 1.89 1aweA18 GLN 100 HG3 -0.04 -0.00 -0.05 -0.04 2.39 2.27 1aweA18 GLN 100 HE21 -0.08 0.03 0.08 -0.04 6.97 6.97 1aweA18 GLN 100 HE22 -0.06 -0.00 0.03 -0.04 7.69 7.62 1aweA18 GLN 100 HB2 -0.03 0.10 -0.09 -0.04 2.15 2.09 1aweA18 GLN 100 HG2 -0.05 0.17 0.16 -0.04 2.40 2.64 1aweA18 ILE 101 H -0.01 0.25 0.11 -0.55 8.25 8.05 1aweA18 ILE 101 HA 0.01 0.13 0.93 -0.75 4.18 4.50 1aweA18 ILE 101 HB 0.10 -0.02 -0.07 -0.04 1.89 1.85 1aweA18 ILE 101 HG13 0.09 0.01 -0.36 -0.04 1.21 0.91 1aweA18 ILE 101 HG23 0.03 0.03 0.04 -0.04 0.93 0.99 1aweA18 ILE 101 HD13 0.37 0.00 -0.17 -0.04 0.88 1.04 1aweA18 ILE 101 HG12 0.03 -0.03 -0.17 -0.04 1.49 1.27 1aweA18 ASN 102 H 0.04 0.26 -0.26 -0.55 8.53 8.03 1aweA18 ASN 102 HA -0.01 0.17 0.87 -0.75 4.76 5.04 1aweA18 ASN 102 HB3 0.01 -0.06 -0.02 -0.04 2.79 2.68 1aweA18 ASN 102 HD21 -0.01 -0.03 -0.05 -0.04 7.03 6.90 1aweA18 ASN 102 HD22 -0.02 0.01 -0.02 -0.04 7.74 7.68 1aweA18 ASN 102 HB2 -0.01 0.27 0.06 -0.04 2.88 3.17 1aweA18 ASP 103 H -0.04 0.22 0.01 -0.55 8.40 8.04 1aweA18 ASP 103 HA 0.18 -0.01 0.58 -0.75 4.63 4.63 1aweA18 ASP 103 HB3 -0.38 -0.02 0.02 -0.04 2.70 2.27 1aweA18 ASP 103 HB2 -0.19 0.03 -0.05 -0.04 2.71 2.46 1aweA18 LYS 104 H 0.12 0.18 0.34 -0.55 8.42 8.50 1aweA18 LYS 104 HA 0.03 0.19 0.99 -0.75 4.32 4.77 1aweA18 LYS 104 HB3 0.03 0.00 0.23 -0.04 1.79 2.01 1aweA18 LYS 104 HG3 0.00 0.02 0.00 -0.04 1.46 1.44 1aweA18 LYS 104 HD3 0.00 -0.05 -0.17 -0.04 1.68 1.43 1aweA18 LYS 104 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.92 1aweA18 LYS 104 HB2 0.02 -0.02 -0.04 -0.04 1.87 1.80 1aweA18 LYS 104 HG2 0.00 -0.00 0.01 -0.04 1.46 1.43 1aweA18 LYS 104 HD2 0.00 0.05 0.05 -0.04 1.69 1.74 1aweA18 LYS 104 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.91 1aweA18 ASP 105 H 0.07 0.30 0.02 -0.55 8.40 8.24 1aweA18 ASP 105 HA 0.00 0.09 0.42 -0.75 4.63 4.39 1aweA18 ASP 105 HB3 0.25 -0.06 0.12 -0.04 2.70 2.97 1aweA18 ASP 105 HB2 0.16 0.44 -0.17 -0.04 2.71 3.10 1aweA18 ASP 106 H 0.10 0.20 0.04 -0.55 8.40 8.19 1aweA18 ASP 106 HA -0.02 0.18 0.52 -0.75 4.63 4.56 1aweA18 ASP 106 HB3 -0.18 0.03 0.04 -0.04 2.70 2.55 1aweA18 ASP 106 HB2 -0.46 0.02 -0.28 -0.04 2.71 1.94 1aweA18 THR 107 H -0.05 0.28 0.05 -0.55 8.28 8.01 1aweA18 THR 107 HA 0.02 0.22 0.44 -0.75 4.39 4.32 1aweA18 THR 107 HB -0.15 -0.08 0.21 -0.04 4.32 4.26 1aweA18 THR 107 HG23 -0.81 -0.02 -0.30 -0.04 1.22 0.06 1aweA18 ASN 108 H -0.05 0.19 0.15 -0.55 8.53 8.28 1aweA18 ASN 108 HA -0.01 0.06 0.36 -0.75 4.76 4.42 1aweA18 ASN 108 HB3 0.01 0.09 0.23 -0.04 2.79 3.08 1aweA18 ASN 108 HD21 -0.00 0.04 0.12 -0.04 7.03 7.15 1aweA18 ASN 108 HD22 -0.01 0.01 0.06 -0.04 7.74 7.76 1aweA18 ASN 108 HB2 -0.01 -0.08 -0.24 -0.04 2.88 2.51 1aweA18 GLU 109 H 0.03 -0.07 -0.73 -0.55 8.60 7.28 1aweA18 GLU 109 HA -0.01 -0.00 0.26 -0.75 4.29 3.78 1aweA18 GLU 109 HB3 0.10 0.05 -0.22 -0.04 1.99 1.88 1aweA18 GLU 109 HG3 -0.13 -0.04 0.08 -0.04 2.34 2.21 1aweA18 GLU 109 HB2 0.01 0.10 0.49 -0.04 2.09 2.65 1aweA18 GLU 109 HG2 -0.16 -0.05 -0.26 -0.04 2.34 1.83 1aweA18 TYR 110 H 0.19 0.15 -0.14 -0.55 8.29 7.94 1aweA18 TYR 110 HA 0.01 0.26 0.77 -0.75 4.56 4.85 1aweA18 TYR 110 HB3 0.03 -0.05 -0.16 -0.04 2.98 2.75 1aweA18 TYR 110 HD2 0.01 0.01 -0.06 -0.04 7.15 7.07 1aweA18 TYR 110 HE2 0.01 0.03 -0.04 -0.04 6.85 6.80 1aweA18 TYR 110 HB2 -0.01 -0.05 -0.29 -0.04 3.06 2.68 1aweA18 LYS 111 H 0.24 0.17 0.08 -0.55 8.42 8.36 1aweA18 LYS 111 HA 0.10 0.19 0.97 -0.75 4.32 4.82 1aweA18 LYS 111 HB3 0.07 0.04 0.01 -0.04 1.79 1.86 1aweA18 LYS 111 HG3 0.03 0.01 0.00 -0.04 1.46 1.47 1aweA18 LYS 111 HD3 0.03 -0.03 -0.04 -0.04 1.68 1.59 1aweA18 LYS 111 HE3 0.05 0.01 -0.01 -0.04 2.99 2.99 1aweA18 LYS 111 HB2 0.09 -0.03 0.17 -0.04 1.87 2.05 1aweA18 LYS 111 HG2 0.03 -0.09 -0.37 -0.04 1.46 0.99 1aweA18 LYS 111 HD2 0.00 0.05 -0.09 -0.04 1.69 1.61 1aweA18 LYS 111 HE2 0.03 -0.01 -0.07 -0.04 2.99 2.91 1aweA18 HIS 112 H 0.19 0.17 0.13 -0.55 8.41 8.35 1aweA18 HIS 112 HA 0.16 0.10 0.38 -0.75 4.63 4.52 1aweA18 HIS 112 HB3 0.23 -0.12 0.18 -0.04 3.20 3.45 1aweA18 HIS 112 HD2 0.03 -0.10 -0.13 -0.04 6.97 6.72 1aweA18 HIS 112 HE1 0.01 0.06 -0.16 -0.04 7.75 7.62 1aweA18 HIS 112 HB2 0.09 0.00 0.16 -0.04 3.26 3.47 1aweA18 ALA 113 H 0.19 0.38 0.63 -0.55 8.40 9.05 1aweA18 ALA 113 HA -0.38 0.34 0.85 -0.75 4.34 4.40 1aweA18 ALA 113 HB3 0.01 0.04 -0.08 -0.04 1.41 1.34 1aweA18 PHE 114 H -0.47 0.38 0.17 -0.55 8.34 7.86 1aweA18 PHE 114 HA 0.01 0.03 1.11 -0.75 4.62 5.02 1aweA18 PHE 114 HB3 0.02 -0.05 -0.34 -0.04 3.06 2.65 1aweA18 PHE 114 HD2 0.15 -0.01 -0.56 -0.04 7.28 6.82 1aweA18 PHE 114 HE2 0.23 -0.05 -0.13 -0.04 7.38 7.39 1aweA18 PHE 114 HZ -0.12 -0.19 0.02 -0.04 7.32 6.99 1aweA18 PHE 114 HB2 0.06 -0.09 -0.11 -0.04 3.15 2.96 1aweA18 GLU 115 H 0.09 0.50 0.43 -0.55 8.60 9.07 1aweA18 GLU 115 HA -0.06 0.36 0.89 -0.75 4.29 4.73 1aweA18 GLU 115 HB3 -0.00 -0.01 0.18 -0.04 1.99 2.12 1aweA18 GLU 115 HG3 0.01 -0.06 0.37 -0.04 2.34 2.62 1aweA18 GLU 115 HB2 -0.03 0.05 0.15 -0.04 2.09 2.22 1aweA18 GLU 115 HG2 0.02 -0.05 0.20 -0.04 2.34 2.47 1aweA18 ILE 116 H -0.22 0.32 0.25 -0.55 8.25 8.05 1aweA18 ILE 116 HA -0.06 0.08 0.74 -0.75 4.18 4.18 1aweA18 ILE 116 HB -0.47 -0.07 -0.01 -0.04 1.89 1.29 1aweA18 ILE 116 HG13 -0.02 -0.07 -0.20 -0.04 1.21 0.88 1aweA18 ILE 116 HG23 -0.03 0.02 -0.11 -0.04 0.93 0.77 1aweA18 ILE 116 HD13 -1.28 0.06 -0.04 -0.04 0.88 -0.43 1aweA18 ILE 116 HG12 -0.01 -0.00 -0.07 -0.04 1.49 1.36 1aweA18 ILE 117 H -0.06 0.63 0.28 -0.55 8.25 8.56 1aweA18 ILE 117 HA -0.10 0.33 0.86 -0.75 4.18 4.51 1aweA18 ILE 117 HB -0.05 -0.05 0.04 -0.04 1.89 1.78 1aweA18 ILE 117 HG13 -0.06 -0.01 -0.82 -0.04 1.21 0.28 1aweA18 ILE 117 HG23 -0.07 -0.00 -0.21 -0.04 0.93 0.60 1aweA18 ILE 117 HD13 -0.05 -0.02 -0.10 -0.04 0.88 0.67 1aweA18 ILE 117 HG12 -0.08 0.04 0.13 -0.04 1.49 1.54 1aweA18 LEU 118 H -0.14 0.21 0.05 -0.55 8.37 7.95 1aweA18 LEU 118 HA -0.02 0.06 0.77 -0.75 4.35 4.41 1aweA18 LEU 118 HB3 0.17 0.02 0.09 -0.04 1.64 1.88 1aweA18 LEU 118 HG -0.03 -0.05 -0.08 -0.04 1.64 1.43 1aweA18 LEU 118 HD13 -0.07 0.01 -0.13 -0.04 0.93 0.70 1aweA18 LEU 118 HD23 0.27 0.00 -0.09 -0.04 0.89 1.03 1aweA18 LEU 118 HB2 -0.74 -0.07 0.03 -0.04 1.64 0.81 1aweA18 LYS 119 H -0.01 0.61 0.38 -0.55 8.42 8.85 1aweA18 LYS 119 HA -0.06 0.08 0.30 -0.75 4.32 3.89 1aweA18 LYS 119 HB3 0.07 -0.04 0.17 -0.04 1.79 1.94 1aweA18 LYS 119 HG3 0.01 0.02 0.03 -0.04 1.46 1.49 1aweA18 LYS 119 HD3 0.07 -0.03 -0.14 -0.04 1.68 1.54 1aweA18 LYS 119 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 1aweA18 LYS 119 HB2 0.02 0.08 0.13 -0.04 1.87 2.07 1aweA18 LYS 119 HG2 -0.02 -0.01 0.10 -0.04 1.46 1.50 1aweA18 LYS 119 HD2 0.05 0.01 -0.03 -0.04 1.69 1.68 1aweA18 LYS 119 HE2 0.00 0.00 -0.10 -0.04 2.99 2.85 1aweA18 ASP 120 H -0.59 -0.09 -0.69 -0.55 8.40 6.48 1aweA18 ASP 120 HA -0.20 0.07 0.27 -0.75 4.63 4.01 1aweA18 ASP 120 HB3 -0.83 -0.06 -0.11 -0.04 2.70 1.65 1aweA18 ASP 120 HB2 -2.85 -0.11 -0.03 -0.04 2.71 -0.32 1aweA18 GLU 121 H -0.23 0.91 -0.47 -0.55 8.60 8.26 1aweA18 GLU 121 HA -0.11 0.01 0.21 -0.75 4.29 3.65 1aweA18 GLU 121 HB3 -0.09 0.03 0.39 -0.04 1.99 2.28 1aweA18 GLU 121 HG3 -0.06 -0.04 0.15 -0.04 2.34 2.34 1aweA18 GLU 121 HB2 -0.08 0.06 -0.26 -0.04 2.09 1.77 1aweA18 GLU 121 HG2 -0.05 -0.05 0.08 -0.04 2.34 2.28 1aweA18 ASN 122 H -0.26 0.03 -0.04 -0.55 8.53 7.72 1aweA18 ASN 122 HA -0.11 0.25 0.82 -0.75 4.76 4.97 1aweA18 ASN 122 HB3 -0.17 -0.12 -0.08 -0.04 2.79 2.38 1aweA18 ASN 122 HD21 -0.04 -0.10 -0.06 -0.04 7.03 6.78 1aweA18 ASN 122 HD22 -0.04 0.03 0.02 -0.04 7.74 7.70 1aweA18 ASN 122 HB2 -0.21 -0.00 -0.07 -0.04 2.88 2.55 1aweA18 SER 123 H -0.09 0.22 0.20 -0.55 8.46 8.25 1aweA18 SER 123 HA -0.11 0.32 1.04 -0.75 4.49 4.98 1aweA18 SER 123 HB3 -0.07 0.06 0.00 -0.04 3.93 3.88 1aweA18 SER 123 HB2 -0.08 0.02 0.09 -0.04 3.95 3.93 1aweA18 VAL 124 H -0.18 0.61 0.33 -0.55 8.24 8.45 1aweA18 VAL 124 HA -0.16 0.19 0.59 -0.75 4.13 4.00 1aweA18 VAL 124 HB -0.94 -0.09 -0.05 -0.04 2.12 0.99 1aweA18 VAL 124 HG13 -0.07 0.01 0.01 -0.04 0.97 0.87 1aweA18 VAL 124 HG23 -0.20 0.07 -0.53 -0.04 0.95 0.25 1aweA18 ILE 125 H -0.19 0.16 0.04 -0.55 8.25 7.71 1aweA18 ILE 125 HA -0.15 0.43 0.79 -0.75 4.18 4.50 1aweA18 ILE 125 HB -0.03 -0.03 0.18 -0.04 1.89 1.97 1aweA18 ILE 125 HG13 -0.03 0.04 -0.24 -0.04 1.21 0.94 1aweA18 ILE 125 HG23 -0.01 -0.01 -0.14 -0.04 0.93 0.73 1aweA18 ILE 125 HD13 -0.05 0.01 -0.07 -0.04 0.88 0.73 1aweA18 ILE 125 HG12 -0.08 -0.17 -0.68 -0.04 1.49 0.52 1aweA18 PHE 126 H -0.28 0.33 0.14 -0.55 8.34 7.98 1aweA18 PHE 126 HA -0.15 0.17 0.47 -0.75 4.62 4.35 1aweA18 PHE 126 HB3 -0.22 -0.01 -0.06 -0.04 3.06 2.73 1aweA18 PHE 126 HD2 -0.05 0.04 -0.21 -0.04 7.28 7.02 1aweA18 PHE 126 HE2 -0.07 0.03 -0.12 -0.04 7.38 7.18 1aweA18 PHE 126 HZ -0.07 0.02 -0.12 -0.04 7.32 7.10 1aweA18 PHE 126 HB2 -0.14 -0.01 0.17 -0.04 3.15 3.13 1aweA18 SER 127 H 0.08 0.64 0.50 -0.55 8.46 9.13 1aweA18 SER 127 HA -0.14 0.27 0.75 -0.75 4.49 4.63 1aweA18 SER 127 HB3 0.08 -0.04 0.04 -0.04 3.93 3.97 1aweA18 SER 127 HB2 0.04 0.15 0.19 -0.04 3.95 4.29 1aweA18 ALA 128 H -0.07 0.65 0.26 -0.55 8.40 8.69 1aweA18 ALA 128 HA -0.09 0.19 0.85 -0.75 4.34 4.53 1aweA18 ALA 128 HB3 -1.19 0.00 -0.01 -0.04 1.41 0.17 1aweA18 LYS 129 H -0.29 0.05 0.21 -0.55 8.42 7.84 1aweA18 LYS 129 HA -0.01 0.23 0.88 -0.75 4.32 4.66 1aweA18 LYS 129 HB3 0.01 0.08 -0.11 -0.04 1.79 1.73 1aweA18 LYS 129 HG3 -0.03 -0.01 -0.12 -0.04 1.46 1.26 1aweA18 LYS 129 HD3 0.04 0.04 -0.03 -0.04 1.68 1.69 1aweA18 LYS 129 HE3 0.04 -0.05 0.00 -0.04 2.99 2.94 1aweA18 LYS 129 HB2 -0.01 0.04 0.15 -0.04 1.87 2.01 1aweA18 LYS 129 HG2 -0.04 -0.08 0.05 -0.04 1.46 1.35 1aweA18 LYS 129 HD2 0.02 0.03 -0.01 -0.04 1.69 1.69 1aweA18 LYS 129 HE2 0.06 0.04 -0.01 -0.04 2.99 3.04 1aweA18 SER 130 H -0.34 0.01 0.13 -0.55 8.46 7.71 1aweA18 SER 130 HA -0.09 0.34 1.10 -0.75 4.49 5.09 1aweA18 SER 130 HB3 -0.27 -0.22 0.24 -0.04 3.93 3.64 1aweA18 SER 130 HB2 -0.14 0.14 0.05 -0.04 3.95 3.97 1aweA18 ALA 131 H -0.05 0.32 0.13 -0.55 8.40 8.26 1aweA18 ALA 131 HA -0.01 0.10 0.31 -0.75 4.34 3.99 1aweA18 ALA 131 HB3 -0.01 0.06 0.09 -0.04 1.41 1.50 1aweA18 GLU 132 H -0.09 0.05 -0.38 -0.55 8.60 7.63 1aweA18 GLU 132 HA -0.07 0.18 0.51 -0.75 4.29 4.16 1aweA18 GLU 132 HB3 -0.05 0.06 -0.06 -0.04 1.99 1.90 1aweA18 GLU 132 HG3 -0.02 0.05 0.01 -0.04 2.34 2.34 1aweA18 GLU 132 HB2 -0.06 -0.03 0.08 -0.04 2.09 2.05 1aweA18 GLU 132 HG2 -0.03 0.02 0.01 -0.04 2.34 2.29 1aweA18 GLU 133 H -0.26 0.03 -0.08 -0.55 8.60 7.75 1aweA18 GLU 133 HA -0.25 0.11 0.38 -0.75 4.29 3.77 1aweA18 GLU 133 HB3 -2.05 0.05 0.02 -0.04 1.99 -0.03 1aweA18 GLU 133 HG3 -0.16 0.01 0.09 -0.04 2.34 2.24 1aweA18 GLU 133 HB2 -0.91 -0.09 0.22 -0.04 2.09 1.27 1aweA18 GLU 133 HG2 -0.15 -0.06 0.07 -0.04 2.34 2.16 1aweA18 LYS 134 H -0.39 0.77 -0.12 -0.55 8.42 8.13 1aweA18 LYS 134 HA 0.06 0.05 0.35 -0.75 4.32 4.02 1aweA18 LYS 134 HB3 -0.12 -0.02 -0.05 -0.04 1.79 1.56 1aweA18 LYS 134 HG3 -0.19 0.17 0.00 -0.04 1.46 1.40 1aweA18 LYS 134 HD3 -0.72 -0.01 -0.15 -0.04 1.68 0.75 1aweA18 LYS 134 HE3 -0.08 0.01 -0.04 -0.04 2.99 2.83 1aweA18 LYS 134 HB2 -0.25 0.05 -0.01 -0.04 1.87 1.62 1aweA18 LYS 134 HG2 -0.12 -0.07 -0.01 -0.04 1.46 1.22 1aweA18 LYS 134 HD2 -0.43 -0.05 -0.56 -0.04 1.69 0.61 1aweA18 LYS 134 HE2 -0.21 0.01 -0.08 -0.04 2.99 2.66 1aweA18 ASN 135 H -0.16 0.32 -0.41 -0.55 8.53 7.73 1aweA18 ASN 135 HA -0.13 0.09 0.56 -0.75 4.76 4.53 1aweA18 ASN 135 HB3 -0.04 0.05 0.03 -0.04 2.79 2.80 1aweA18 ASN 135 HD21 -0.02 0.00 -0.01 -0.04 7.03 6.97 1aweA18 ASN 135 HD22 -0.02 0.02 -0.01 -0.04 7.74 7.70 1aweA18 ASN 135 HB2 -0.08 0.19 0.20 -0.04 2.88 3.15 1aweA18 ASN 136 H -0.03 0.85 0.09 -0.55 8.53 8.89 1aweA18 ASN 136 HA 0.08 0.06 0.48 -0.75 4.76 4.63 1aweA18 ASN 136 HB3 0.20 -0.02 -0.07 -0.04 2.79 2.85 1aweA18 ASN 136 HD21 0.03 -0.06 -0.07 -0.04 7.03 6.89 1aweA18 ASN 136 HD22 0.04 0.03 -0.02 -0.04 7.74 7.75 1aweA18 ASN 136 HB2 0.04 0.18 0.07 -0.04 2.88 3.12 1aweA18 TRP 137 H 0.24 0.36 -0.49 -0.55 7.97 7.52 1aweA18 TRP 137 HA 0.07 0.03 0.48 -0.75 4.62 4.46 1aweA18 TRP 137 HB3 0.38 -0.09 -0.09 -0.04 3.23 3.39 1aweA18 TRP 137 HD1 0.02 -0.04 -0.27 -0.04 7.22 6.89 1aweA18 TRP 137 HE1 -0.03 -0.00 -0.07 -0.04 10.20 10.06 1aweA18 TRP 137 HE3 0.16 0.09 -0.21 -0.04 7.59 7.59 1aweA18 TRP 137 HZ2 -0.05 0.04 0.05 -0.04 7.44 7.44 1aweA18 TRP 137 HZ3 -0.13 -0.03 -1.11 -0.04 7.13 5.81 1aweA18 TRP 137 HH2 -0.06 0.15 0.22 -0.04 7.19 7.46 1aweA18 TRP 137 HB2 0.32 0.02 0.14 -0.04 3.23 3.67 1aweA18 MET 138 H 0.12 0.39 -0.20 -0.55 8.47 8.24 1aweA18 MET 138 HA 0.16 0.06 0.55 -0.75 4.52 4.53 1aweA18 MET 138 HB3 -0.16 -0.02 0.01 -0.04 2.03 1.81 1aweA18 MET 138 HG3 -0.05 -0.09 0.29 -0.04 2.56 2.68 1aweA18 MET 138 HE3 -0.15 -0.01 -0.03 -0.04 2.10 1.86 1aweA18 MET 138 HB2 -0.04 -0.00 -0.05 -0.04 2.15 2.01 1aweA18 MET 138 HG2 -0.29 0.17 0.18 -0.04 2.63 2.65 1aweA18 ALA 139 H 0.06 0.78 0.02 -0.55 8.40 8.71 1aweA18 ALA 139 HA 0.08 0.04 0.34 -0.75 4.34 4.05 1aweA18 ALA 139 HB3 0.06 -0.02 0.09 -0.04 1.41 1.50 1aweA18 ALA 140 H 0.13 0.29 -0.49 -0.55 8.40 7.77 1aweA18 ALA 140 HA 0.10 0.06 0.29 -0.75 4.34 4.04 1aweA18 ALA 140 HB3 0.11 0.03 0.04 -0.04 1.41 1.55 1aweA18 LEU 141 H 0.12 0.28 -0.51 -0.55 8.37 7.71 1aweA18 LEU 141 HA 0.09 -0.01 0.41 -0.75 4.35 4.09 1aweA18 LEU 141 HB3 0.09 -0.00 -0.07 -0.04 1.64 1.62 1aweA18 LEU 141 HG 0.11 -0.05 -0.01 -0.04 1.64 1.65 1aweA18 LEU 141 HD13 0.22 0.03 -0.04 -0.04 0.93 1.11 1aweA18 LEU 141 HD23 0.10 -0.03 -0.18 -0.04 0.89 0.74 1aweA18 LEU 141 HB2 0.15 0.21 0.16 -0.04 1.64 2.12 1aweA18 ILE 142 H 0.06 0.88 -0.02 -0.55 8.25 8.62 1aweA18 ILE 142 HA -0.07 0.01 0.37 -0.75 4.18 3.75 1aweA18 ILE 142 HB 0.02 0.07 0.08 -0.04 1.89 2.02 1aweA18 ILE 142 HG13 -0.05 -0.01 -0.01 -0.04 1.21 1.11 1aweA18 ILE 142 HG23 -0.23 -0.00 -0.06 -0.04 0.93 0.59 1aweA18 ILE 142 HD13 -0.19 0.00 0.05 -0.04 0.88 0.70 1aweA18 ILE 142 HG12 -0.04 -0.16 0.01 -0.04 1.49 1.26 1aweA18 SER 143 H 0.12 0.24 -0.82 -0.55 8.46 7.45 1aweA18 SER 143 HA 0.33 0.02 0.38 -0.75 4.49 4.47 1aweA18 SER 143 HB3 0.11 -0.03 -0.04 -0.04 3.93 3.93 1aweA18 SER 143 HB2 0.12 0.05 0.19 -0.04 3.95 4.27 1aweA18 LEU 144 H 0.10 0.36 -0.15 -0.55 8.37 8.13 1aweA18 LEU 144 HA 0.09 0.06 0.48 -0.75 4.35 4.22 1aweA18 LEU 144 HB3 0.07 0.26 0.02 -0.04 1.64 1.95 1aweA18 LEU 144 HG 0.09 0.13 0.03 -0.04 1.64 1.84 1aweA18 LEU 144 HD13 0.07 -0.05 -0.04 -0.04 0.93 0.87 1aweA18 LEU 144 HD23 0.08 0.00 -0.12 -0.04 0.89 0.81 1aweA18 LEU 144 HB2 0.07 0.03 0.26 -0.04 1.64 1.96 1aweA18 GLN 145 H 0.04 0.35 0.07 -0.55 8.47 8.39 1aweA18 GLN 145 HA 0.03 0.09 0.24 -0.75 4.36 3.97 1aweA18 GLN 145 HB3 -0.10 0.03 0.06 -0.04 2.02 1.97 1aweA18 GLN 145 HG3 -0.01 -0.07 0.25 -0.04 2.39 2.52 1aweA18 GLN 145 HE21 -0.03 -0.01 0.05 -0.04 6.97 6.94 1aweA18 GLN 145 HE22 -0.07 -0.05 0.02 -0.04 7.69 7.56 1aweA18 GLN 145 HB2 -0.00 -0.15 0.22 -0.04 2.15 2.17 1aweA18 GLN 145 HG2 -0.02 0.01 0.22 -0.04 2.40 2.58 1aweA18 TYR 146 H 0.14 0.14 -1.21 -0.55 8.29 6.82 1aweA18 TYR 146 HA 0.02 0.03 0.46 -0.75 4.56 4.32 1aweA18 TYR 146 HB3 0.02 -0.10 -0.05 -0.04 2.98 2.81 1aweA18 TYR 146 HD2 0.02 -0.03 -0.06 -0.04 7.15 7.05 1aweA18 TYR 146 HE2 0.01 -0.05 -0.04 -0.04 6.85 6.73 1aweA18 TYR 146 HB2 0.03 0.19 0.10 -0.04 3.06 3.34 1aweA18 ARG 147 H 0.13 0.97 -0.07 -0.55 8.46 8.94 1aweA18 ARG 147 HA 0.08 -0.03 0.48 -0.75 4.34 4.12 1aweA18 ARG 147 HB3 0.06 0.00 0.06 -0.04 1.80 1.88 1aweA18 ARG 147 HG3 0.05 -0.14 0.00 -0.04 1.67 1.54 1aweA18 ARG 147 HD3 0.04 -0.01 0.03 -0.04 3.22 3.24 1aweA18 ARG 147 HB2 0.08 0.05 0.18 -0.04 1.90 2.17 1aweA18 ARG 147 HG2 0.04 0.05 0.15 -0.04 1.67 1.87 1aweA18 ARG 147 HD2 0.05 0.00 0.02 -0.04 3.22 3.25 1aweA18 SER 148 H 0.08 0.29 -0.84 -0.55 8.46 7.45 1aweA18 SER 148 HA 0.04 0.14 0.76 -0.75 4.49 4.68 1aweA18 SER 148 HB3 0.03 -0.06 0.24 -0.04 3.93 4.10 1aweA18 SER 148 HB2 0.04 0.00 0.14 -0.04 3.95 4.09 1aweA18 THR 149 H 0.06 0.10 -0.61 -0.55 8.28 7.28 1aweA18 THR 149 HA 0.03 0.03 0.40 -0.75 4.39 4.10 1aweA18 THR 149 HB 0.06 0.00 -0.46 -0.04 4.32 3.88 1aweA18 THR 149 HG23 0.06 -0.03 -0.13 -0.04 1.22 1.07 1aweA18 LEU 150 H 0.07 0.28 0.13 -0.55 8.37 8.30 1aweA18 LEU 150 HA 0.03 0.21 0.87 -0.75 4.35 4.70 1aweA18 LEU 150 HB3 0.04 0.02 0.05 -0.04 1.64 1.72 1aweA18 LEU 150 HG 0.05 0.09 -0.09 -0.04 1.64 1.65 1aweA18 LEU 150 HD13 -0.04 -0.07 0.01 -0.04 0.93 0.79 1aweA18 LEU 150 HD23 0.05 -0.05 0.05 -0.04 0.89 0.90 1aweA18 LEU 150 HB2 0.01 -0.09 0.18 -0.04 1.64 1.70 1aweA18 GLU 151 H 0.01 0.11 0.07 -0.55 8.60 8.23 1aweA18 GLU 151 HA 0.02 0.30 0.71 -0.75 4.29 4.57 1aweA18 GLU 151 HB3 0.01 -0.01 0.06 -0.04 1.99 2.00 1aweA18 GLU 151 HG3 0.02 0.16 -0.05 -0.04 2.34 2.43 1aweA18 GLU 151 HB2 0.01 -0.02 -0.08 -0.04 2.09 1.96 1aweA18 GLU 151 HG2 0.02 -0.01 0.06 -0.04 2.34 2.37