============================================================================= 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 -11.909 3.469 -9.638 -99.200 -91.000 TRP6 11 1.020 -11.959 3.712 -7.304 -99.200 -91.000 PHE 23 1.000 -9.118 5.208 5.643 -99.200 -91.000 HIS 36 0.900 11.835 3.845 -7.796 -99.200 -91.000 HIS 39 0.900 -0.905 8.694 0.508 -99.200 -91.000 PHE 41 1.000 -5.475 5.931 1.172 -99.200 -91.000 PHE 43 1.000 -8.357 1.260 -1.408 -99.200 -91.000 HIS 54 0.900 9.582 11.290 -12.930 -99.200 -91.000 TYR 67 0.840 1.680 9.573 -4.662 -99.200 -91.000 PHE 73 1.000 -5.159 -10.287 -7.029 -99.200 -91.000 PHE 74 1.000 -1.374 -7.151 0.039 -99.200 -91.000 TYR 89 0.840 20.694 -3.351 8.715 -99.200 -91.000 HIS 91 0.900 12.688 3.408 10.749 -99.200 -91.000 PHE 93 1.000 9.679 -1.553 7.762 -99.200 -91.000 PHE 105 1.000 4.839 -1.496 1.879 -99.200 -91.000 TRP 116 1.040 3.514 2.116 7.498 -99.200 -91.000 TRP6 116 1.020 5.396 2.760 6.249 -99.200 -91.000 TYR 125 0.840 -4.039 -11.840 13.295 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aweA15 MET 22 H -0.12 0.22 0.10 -0.55 8.47 8.12 1aweA15 MET 22 HA -0.13 0.03 0.23 -0.75 4.52 3.89 1aweA15 MET 22 HB3 -0.20 0.05 0.00 -0.04 2.03 1.85 1aweA15 MET 22 HG3 0.08 -0.01 0.05 -0.04 2.56 2.64 1aweA15 MET 22 HE3 -0.21 0.02 -0.03 -0.04 2.10 1.83 1aweA15 MET 22 HB2 -0.10 0.02 0.11 -0.04 2.15 2.14 1aweA15 MET 22 HG2 -0.44 0.03 0.02 -0.04 2.63 2.20 1aweA15 ASN 23 H -0.13 0.19 0.14 -0.55 8.53 8.18 1aweA15 ASN 23 HA -0.16 0.18 0.50 -0.75 4.76 4.52 1aweA15 ASN 23 HB3 -0.11 0.03 0.11 -0.04 2.79 2.79 1aweA15 ASN 23 HD21 -0.06 0.05 -0.13 -0.04 7.03 6.85 1aweA15 ASN 23 HD22 -0.06 0.02 -0.05 -0.04 7.74 7.60 1aweA15 ASN 23 HB2 -0.09 0.08 0.06 -0.04 2.88 2.89 1aweA15 GLU 24 H -0.13 0.06 -0.08 -0.55 8.60 7.90 1aweA15 GLU 24 HA -0.10 0.26 0.68 -0.75 4.29 4.38 1aweA15 GLU 24 HB3 -0.08 0.03 0.02 -0.04 1.99 1.92 1aweA15 GLU 24 HG3 -0.20 0.01 -0.12 -0.04 2.34 1.99 1aweA15 GLU 24 HB2 -0.10 0.06 0.05 -0.04 2.09 2.05 1aweA15 GLU 24 HG2 -0.12 -0.08 0.04 -0.04 2.34 2.14 1aweA15 ILE 25 H -0.18 -0.03 -0.53 -0.55 8.25 6.96 1aweA15 ILE 25 HA -0.27 0.25 0.72 -0.75 4.18 4.13 1aweA15 ILE 25 HB -0.26 -0.00 0.02 -0.04 1.89 1.60 1aweA15 ILE 25 HG13 -1.15 -0.01 -0.11 -0.04 1.21 -0.10 1aweA15 ILE 25 HG23 0.06 0.01 -0.16 -0.04 0.93 0.81 1aweA15 ILE 25 HD13 -0.45 -0.01 -0.04 -0.04 0.88 0.34 1aweA15 ILE 25 HG12 -0.62 0.07 -0.01 -0.04 1.49 0.88 1aweA15 GLN 26 H -0.15 0.63 -0.03 -0.55 8.47 8.36 1aweA15 GLN 26 HA -0.06 -0.08 0.39 -0.75 4.36 3.86 1aweA15 GLN 26 HB3 -0.16 0.06 0.04 -0.04 2.02 1.93 1aweA15 GLN 26 HG3 -0.45 -0.08 -0.02 -0.04 2.39 1.80 1aweA15 GLN 26 HE21 -0.54 -0.07 -0.02 -0.04 6.97 6.30 1aweA15 GLN 26 HE22 -0.40 0.03 0.00 -0.04 7.69 7.28 1aweA15 GLN 26 HB2 -0.18 0.03 0.22 -0.04 2.15 2.18 1aweA15 GLN 26 HG2 -0.43 -0.14 0.09 -0.04 2.40 1.88 1aweA15 LYS 27 H -0.10 -0.02 -1.04 -0.55 8.42 6.71 1aweA15 LYS 27 HA -0.03 0.60 0.66 -0.75 4.32 4.79 1aweA15 LYS 27 HB3 -0.04 -0.08 0.08 -0.04 1.79 1.70 1aweA15 LYS 27 HG3 -0.05 0.18 -0.13 -0.04 1.46 1.42 1aweA15 LYS 27 HD3 -0.07 -0.07 0.02 -0.04 1.68 1.53 1aweA15 LYS 27 HE3 -0.11 -0.03 0.05 -0.04 2.99 2.85 1aweA15 LYS 27 HB2 -0.07 0.01 -0.02 -0.04 1.87 1.74 1aweA15 LYS 27 HG2 -0.04 -0.07 -0.03 -0.04 1.46 1.28 1aweA15 LYS 27 HD2 -0.09 0.05 -0.03 -0.04 1.69 1.58 1aweA15 LYS 27 HE2 -0.09 0.06 -0.27 -0.04 2.99 2.65 1aweA15 ASN 28 H -0.00 0.24 -0.42 -0.55 8.53 7.80 1aweA15 ASN 28 HA 0.05 -0.20 0.36 -0.75 4.76 4.22 1aweA15 ASN 28 HB3 -0.10 -0.07 -0.11 -0.04 2.79 2.47 1aweA15 ASN 28 HD21 -0.38 -0.02 -0.03 -0.04 7.03 6.56 1aweA15 ASN 28 HD22 -1.85 -0.05 -0.01 -0.04 7.74 5.79 1aweA15 ASN 28 HB2 -0.18 0.07 -0.41 -0.04 2.88 2.31 1aweA15 ILE 29 H 0.04 0.38 0.10 -0.55 8.25 8.22 1aweA15 ILE 29 HA 0.14 -0.13 0.30 -0.75 4.18 3.73 1aweA15 ILE 29 HB 0.22 -0.42 0.24 -0.04 1.89 1.89 1aweA15 ILE 29 HG13 0.07 0.08 0.15 -0.04 1.21 1.47 1aweA15 ILE 29 HG23 0.22 -0.02 -0.02 -0.04 0.93 1.07 1aweA15 ILE 29 HD13 0.10 -0.01 -0.18 -0.04 0.88 0.75 1aweA15 ILE 29 HG12 0.23 -0.05 0.02 -0.04 1.49 1.65 1aweA15 ASP 30 H 0.15 -0.22 0.18 -0.55 8.40 7.96 1aweA15 ASP 30 HA 0.08 0.47 0.93 -0.75 4.63 5.36 1aweA15 ASP 30 HB3 0.09 -0.21 0.21 -0.04 2.70 2.75 1aweA15 ASP 30 HB2 0.08 0.26 0.17 -0.04 2.71 3.18 1aweA15 GLY 31 H 0.10 0.08 0.19 -0.55 8.43 8.25 1aweA15 GLY 31 HA2 0.11 0.30 0.79 -0.51 4.01 4.69 1aweA15 GLY 31 HA3 0.08 0.01 0.29 -0.51 4.01 3.89 1aweA15 TRP 32 H 0.23 -0.21 -0.08 -0.55 7.97 7.35 1aweA15 TRP 32 HA 0.03 -0.14 0.35 -0.75 4.62 4.11 1aweA15 TRP 32 HB3 -0.00 0.09 -0.18 -0.04 3.23 3.10 1aweA15 TRP 32 HD1 -0.01 0.04 0.13 -0.04 7.22 7.35 1aweA15 TRP 32 HE1 -0.03 0.08 -0.10 -0.04 10.20 10.12 1aweA15 TRP 32 HE3 -0.03 -0.05 -0.01 -0.04 7.59 7.46 1aweA15 TRP 32 HZ2 -0.07 -0.17 -0.01 -0.04 7.44 7.15 1aweA15 TRP 32 HZ3 -0.18 -0.06 -0.00 -0.04 7.13 6.85 1aweA15 TRP 32 HH2 -0.19 -0.08 0.03 -0.04 7.19 6.90 1aweA15 TRP 32 HB2 -0.01 -0.06 0.05 -0.04 3.23 3.16 1aweA15 GLU 33 H -0.08 -0.13 -0.12 -0.55 8.60 7.72 1aweA15 GLU 33 HA -0.05 0.13 0.25 -0.75 4.29 3.86 1aweA15 GLU 33 HB3 -0.10 -0.03 0.01 -0.04 1.99 1.83 1aweA15 GLU 33 HG3 -0.01 0.10 0.00 -0.04 2.34 2.39 1aweA15 GLU 33 HB2 -0.12 -0.10 -0.01 -0.04 2.09 1.82 1aweA15 GLU 33 HG2 -0.01 0.01 0.02 -0.04 2.34 2.32 1aweA15 GLY 34 H -0.09 0.03 0.09 -0.55 8.43 7.91 1aweA15 GLY 34 HA2 -0.07 -0.03 0.37 -0.51 4.01 3.77 1aweA15 GLY 34 HA3 -0.18 -0.01 0.23 -0.51 4.01 3.54 1aweA15 LYS 35 H 0.01 0.06 0.14 -0.55 8.42 8.07 1aweA15 LYS 35 HA 0.16 0.23 0.60 -0.75 4.32 4.55 1aweA15 LYS 35 HB3 0.06 0.02 0.00 -0.04 1.79 1.84 1aweA15 LYS 35 HG3 0.04 -0.02 0.02 -0.04 1.46 1.46 1aweA15 LYS 35 HD3 0.05 0.02 0.02 -0.04 1.68 1.73 1aweA15 LYS 35 HE3 0.03 -0.00 -0.00 -0.04 2.99 2.97 1aweA15 LYS 35 HB2 0.04 -0.05 0.17 -0.04 1.87 1.98 1aweA15 LYS 35 HG2 0.08 0.07 0.00 -0.04 1.46 1.57 1aweA15 LYS 35 HD2 0.06 0.00 0.03 -0.04 1.69 1.74 1aweA15 LYS 35 HE2 0.03 -0.02 0.01 -0.04 2.99 2.97 1aweA15 ASP 36 H 0.05 0.11 0.02 -0.55 8.40 8.03 1aweA15 ASP 36 HA 0.26 0.11 0.48 -0.75 4.63 4.73 1aweA15 ASP 36 HB3 0.11 0.21 -0.11 -0.04 2.70 2.87 1aweA15 ASP 36 HB2 0.09 -0.08 -0.01 -0.04 2.71 2.67 1aweA15 ILE 37 H 0.12 0.02 0.11 -0.55 8.25 7.94 1aweA15 ILE 37 HA 0.00 0.19 0.63 -0.75 4.18 4.24 1aweA15 ILE 37 HB -0.13 0.01 -0.14 -0.04 1.89 1.59 1aweA15 ILE 37 HG13 -0.03 0.24 0.11 -0.04 1.21 1.48 1aweA15 ILE 37 HG23 -0.03 -0.01 -0.28 -0.04 0.93 0.58 1aweA15 ILE 37 HD13 -0.10 -0.03 -0.38 -0.04 0.88 0.34 1aweA15 ILE 37 HG12 -0.06 0.01 -0.12 -0.04 1.49 1.28 1aweA15 GLY 38 H 0.05 0.10 0.09 -0.55 8.43 8.13 1aweA15 GLY 38 HA2 -0.05 0.21 0.28 -0.51 4.01 3.95 1aweA15 GLY 38 HA3 0.06 -0.01 0.31 -0.51 4.01 3.86 1aweA15 GLN 39 H 0.06 -0.20 -0.77 -0.55 8.47 7.00 1aweA15 GLN 39 HA 0.02 0.17 0.59 -0.75 4.36 4.40 1aweA15 GLN 39 HB3 0.02 0.07 -0.06 -0.04 2.02 2.01 1aweA15 GLN 39 HG3 0.05 -0.06 -0.05 -0.04 2.39 2.30 1aweA15 GLN 39 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.90 1aweA15 GLN 39 HE22 -0.00 0.03 -0.02 -0.04 7.69 7.65 1aweA15 GLN 39 HB2 0.04 -0.08 -0.04 -0.04 2.15 2.02 1aweA15 GLN 39 HG2 0.03 0.01 -0.12 -0.04 2.40 2.28 1aweA15 CYS 40 H 0.02 -0.04 -0.09 -0.55 8.50 7.84 1aweA15 CYS 40 HA 0.01 0.09 0.47 -0.75 4.58 4.40 1aweA15 CYS 40 HB3 0.00 -0.01 -0.01 -0.04 2.97 2.92 1aweA15 CYS 40 HB2 0.01 -0.08 0.07 -0.04 2.97 2.93 1aweA15 CYS 41 H 0.01 0.68 -0.34 -0.55 8.50 8.30 1aweA15 CYS 41 HA 0.02 0.11 0.21 -0.75 4.58 4.16 1aweA15 CYS 41 HB3 0.01 0.29 0.13 -0.04 2.97 3.37 1aweA15 CYS 41 HB2 0.02 0.20 0.29 -0.04 2.97 3.45 1aweA15 ASN 42 H 0.04 0.38 -0.32 -0.55 8.53 8.08 1aweA15 ASN 42 HA 0.14 -0.20 -0.26 -0.75 4.76 3.69 1aweA15 ASN 42 HB3 -0.22 0.01 0.16 -0.04 2.79 2.70 1aweA15 ASN 42 HD21 -0.29 -0.04 -0.08 -0.04 7.03 6.58 1aweA15 ASN 42 HD22 0.16 0.03 -0.12 -0.04 7.74 7.77 1aweA15 ASN 42 HB2 -0.04 -0.00 -0.86 -0.04 2.88 1.94 1aweA15 GLU 43 H 0.06 0.22 -0.37 -0.55 8.60 7.96 1aweA15 GLU 43 HA 0.07 0.16 0.41 -0.75 4.29 4.18 1aweA15 GLU 43 HB3 0.02 0.03 0.04 -0.04 1.99 2.04 1aweA15 GLU 43 HG3 0.03 0.02 -0.01 -0.04 2.34 2.33 1aweA15 GLU 43 HB2 0.03 0.02 0.05 -0.04 2.09 2.16 1aweA15 GLU 43 HG2 0.04 0.11 -0.02 -0.04 2.34 2.43 1aweA15 PHE 44 H 0.23 0.20 0.25 -0.55 8.34 8.47 1aweA15 PHE 44 HA 0.49 -0.02 0.26 -0.75 4.62 4.59 1aweA15 PHE 44 HB3 0.13 -0.02 0.12 -0.04 3.06 3.25 1aweA15 PHE 44 HD2 0.24 -0.00 -0.24 -0.04 7.28 7.24 1aweA15 PHE 44 HE2 0.03 -0.11 -0.15 -0.04 7.38 7.11 1aweA15 PHE 44 HZ 0.06 -0.02 -0.03 -0.04 7.32 7.28 1aweA15 PHE 44 HB2 0.27 -0.04 0.07 -0.04 3.15 3.41 1aweA15 ILE 45 H 0.25 0.10 0.27 -0.55 8.25 8.33 1aweA15 ILE 45 HA -0.19 0.11 0.56 -0.75 4.18 3.91 1aweA15 ILE 45 HB 0.03 0.09 -0.13 -0.04 1.89 1.85 1aweA15 ILE 45 HG13 0.02 -0.11 -0.46 -0.04 1.21 0.61 1aweA15 ILE 45 HG23 -0.05 -0.03 -0.12 -0.04 0.93 0.69 1aweA15 ILE 45 HD13 -0.03 0.01 -0.05 -0.04 0.88 0.76 1aweA15 ILE 45 HG12 -0.00 0.18 -0.01 -0.04 1.49 1.61 1aweA15 MET 46 H 0.03 0.32 0.18 -0.55 8.47 8.45 1aweA15 MET 46 HA -0.02 0.23 0.89 -0.75 4.52 4.87 1aweA15 MET 46 HB3 -0.00 0.04 -0.01 -0.04 2.03 2.02 1aweA15 MET 46 HG3 -0.03 -0.03 -0.12 -0.04 2.56 2.33 1aweA15 MET 46 HE3 -0.05 0.04 -0.04 -0.04 2.10 2.01 1aweA15 MET 46 HB2 -0.04 -0.09 -0.00 -0.04 2.15 1.97 1aweA15 MET 46 HG2 -0.09 0.13 -0.79 -0.04 2.63 1.83 1aweA15 GLU 47 H 0.19 0.23 0.12 -0.55 8.60 8.58 1aweA15 GLU 47 HA -0.70 0.21 1.05 -0.75 4.29 4.10 1aweA15 GLU 47 HB3 -0.93 -0.01 -0.08 -0.04 1.99 0.93 1aweA15 GLU 47 HG3 0.05 -0.03 0.15 -0.04 2.34 2.47 1aweA15 GLU 47 HB2 -0.94 0.06 0.00 -0.04 2.09 1.16 1aweA15 GLU 47 HG2 0.16 0.03 -0.00 -0.04 2.34 2.49 1aweA15 GLY 48 H -0.38 0.75 0.24 -0.55 8.43 8.49 1aweA15 GLY 48 HA2 -0.11 0.07 0.45 -0.51 4.01 3.91 1aweA15 GLY 48 HA3 -0.17 -0.00 0.25 -0.51 4.01 3.58 1aweA15 THR 49 H -0.05 0.18 0.14 -0.55 8.28 8.00 1aweA15 THR 49 HA -0.28 0.10 1.23 -0.75 4.39 4.68 1aweA15 THR 49 HB -0.03 -0.00 0.08 -0.04 4.32 4.33 1aweA15 THR 49 HG23 -0.18 0.06 -0.16 -0.04 1.22 0.90 1aweA15 LEU 50 H -0.36 0.34 0.32 -0.55 8.37 8.13 1aweA15 LEU 50 HA -0.21 0.23 1.00 -0.75 4.35 4.61 1aweA15 LEU 50 HB3 -0.53 -0.10 0.05 -0.04 1.64 1.01 1aweA15 LEU 50 HG -5.29 0.04 -0.27 -0.04 1.64 -3.93 1aweA15 LEU 50 HD13 -1.37 -0.01 -0.23 -0.04 0.93 -0.71 1aweA15 LEU 50 HD23 -2.04 -0.00 -0.12 -0.04 0.89 -1.32 1aweA15 LEU 50 HB2 -0.91 0.04 0.03 -0.04 1.64 0.76 1aweA15 THR 51 H 0.27 0.21 0.38 -0.55 8.28 8.59 1aweA15 THR 51 HA 0.12 0.18 1.12 -0.75 4.39 5.06 1aweA15 THR 51 HB 0.15 0.14 0.25 -0.04 4.32 4.82 1aweA15 THR 51 HG23 0.06 0.01 -0.13 -0.04 1.22 1.12 1aweA15 ARG 52 H 0.10 0.86 0.36 -0.55 8.46 9.23 1aweA15 ARG 52 HA 0.06 0.45 0.88 -0.75 4.34 4.97 1aweA15 ARG 52 HB3 0.12 -0.04 0.18 -0.04 1.80 2.01 1aweA15 ARG 52 HG3 -0.01 0.04 -0.13 -0.04 1.67 1.53 1aweA15 ARG 52 HD3 -0.00 0.01 -0.07 -0.04 3.22 3.12 1aweA15 ARG 52 HB2 0.04 0.01 -0.03 -0.04 1.90 1.88 1aweA15 ARG 52 HG2 0.06 -0.16 -0.20 -0.04 1.67 1.33 1aweA15 ARG 52 HD2 -0.04 -0.01 -0.05 -0.04 3.22 3.07 1aweA15 VAL 53 H 0.03 0.79 0.23 -0.55 8.24 8.73 1aweA15 VAL 53 HA -0.01 -0.01 0.63 -0.75 4.13 4.00 1aweA15 VAL 53 HB -0.01 0.09 0.14 -0.04 2.12 2.30 1aweA15 VAL 53 HG13 -0.00 -0.01 0.05 -0.04 0.97 0.97 1aweA15 VAL 53 HG23 -0.00 -0.01 -0.06 -0.04 0.95 0.84 1aweA15 GLY 54 H -0.02 0.16 0.16 -0.55 8.43 8.19 1aweA15 GLY 54 HA2 -0.01 0.15 0.50 -0.51 4.01 4.14 1aweA15 GLY 54 HA3 0.00 0.05 0.27 -0.51 4.01 3.82 1aweA15 ALA 55 H -0.07 -0.08 0.25 -0.55 8.40 7.95 1aweA15 ALA 55 HA -0.07 0.06 0.33 -0.75 4.34 3.91 1aweA15 ALA 55 HB3 0.04 0.01 -0.02 -0.04 1.41 1.40 1aweA15 LYS 56 H -0.17 -0.04 0.30 -0.55 8.42 7.96 1aweA15 LYS 56 HA -0.13 -0.01 0.44 -0.75 4.32 3.87 1aweA15 LYS 56 HB3 -0.23 0.15 0.59 -0.04 1.79 2.25 1aweA15 LYS 56 HG3 -0.06 -0.06 0.03 -0.04 1.46 1.33 1aweA15 LYS 56 HD3 -0.07 0.05 0.06 -0.04 1.68 1.68 1aweA15 LYS 56 HE3 -0.03 0.01 0.01 -0.04 2.99 2.94 1aweA15 LYS 56 HB2 -0.14 -0.05 -0.25 -0.04 1.87 1.39 1aweA15 LYS 56 HG2 -0.08 0.01 0.01 -0.04 1.46 1.35 1aweA15 LYS 56 HD2 -0.05 -0.03 0.00 -0.04 1.69 1.58 1aweA15 LYS 56 HE2 -0.02 0.00 0.01 -0.04 2.99 2.94 1aweA15 HIS 57 H -0.04 0.29 0.33 -0.55 8.41 8.45 1aweA15 HIS 57 HA -0.03 0.26 0.91 -0.75 4.63 5.02 1aweA15 HIS 57 HB3 -0.03 0.08 0.10 -0.04 3.20 3.30 1aweA15 HIS 57 HD2 -0.03 -0.05 -0.21 -0.04 6.97 6.64 1aweA15 HIS 57 HE1 -0.07 -0.01 -0.04 -0.04 7.75 7.59 1aweA15 HIS 57 HB2 -0.02 -0.10 0.05 -0.04 3.26 3.15 1aweA15 GLU 58 H 0.07 0.53 0.38 -0.55 8.60 9.02 1aweA15 GLU 58 HA 0.08 0.09 1.15 -0.75 4.29 4.86 1aweA15 GLU 58 HB3 0.02 0.12 0.05 -0.04 1.99 2.14 1aweA15 GLU 58 HG3 0.09 -0.02 -0.07 -0.04 2.34 2.30 1aweA15 GLU 58 HB2 0.05 -0.03 -0.06 -0.04 2.09 2.01 1aweA15 GLU 58 HG2 0.12 -0.00 -0.13 -0.04 2.34 2.29 1aweA15 ARG 59 H 0.09 0.37 0.21 -0.55 8.46 8.58 1aweA15 ARG 59 HA 0.13 0.09 0.58 -0.75 4.34 4.38 1aweA15 ARG 59 HB3 0.07 -0.03 -0.17 -0.04 1.80 1.64 1aweA15 ARG 59 HG3 0.12 -0.15 -0.18 -0.04 1.67 1.42 1aweA15 ARG 59 HD3 0.14 -0.01 -0.22 -0.04 3.22 3.08 1aweA15 ARG 59 HB2 0.15 0.15 -0.44 -0.04 1.90 1.72 1aweA15 ARG 59 HG2 0.12 0.24 0.06 -0.04 1.67 2.05 1aweA15 ARG 59 HD2 0.20 -0.07 -0.20 -0.04 3.22 3.12 1aweA15 HIS 60 H 0.66 0.49 0.12 -0.55 8.41 9.14 1aweA15 HIS 60 HA 0.10 0.01 0.81 -0.75 4.63 4.79 1aweA15 HIS 60 HB3 0.03 -0.06 0.19 -0.04 3.20 3.32 1aweA15 HIS 60 HD2 0.09 0.28 -0.17 -0.04 6.97 7.13 1aweA15 HIS 60 HE1 0.02 -0.01 -0.07 -0.04 7.75 7.65 1aweA15 HIS 60 HB2 -0.10 -0.01 0.07 -0.04 3.26 3.19 1aweA15 ILE 61 H -0.12 0.07 0.41 -0.55 8.25 8.07 1aweA15 ILE 61 HA 0.04 -0.07 0.44 -0.75 4.18 3.85 1aweA15 ILE 61 HB -0.48 -0.02 -0.02 -0.04 1.89 1.33 1aweA15 ILE 61 HG13 -0.76 -0.05 -0.04 -0.04 1.21 0.32 1aweA15 ILE 61 HG23 -0.25 0.00 -0.07 -0.04 0.93 0.57 1aweA15 ILE 61 HD13 0.20 0.00 -0.09 -0.04 0.88 0.95 1aweA15 ILE 61 HG12 -0.21 0.05 0.07 -0.04 1.49 1.35 1aweA15 PHE 62 H 0.00 0.41 0.08 -0.55 8.34 8.28 1aweA15 PHE 62 HA 0.00 0.21 0.71 -0.75 4.62 4.79 1aweA15 PHE 62 HB3 -0.20 -0.10 0.14 -0.04 3.06 2.86 1aweA15 PHE 62 HD2 0.25 0.05 -0.17 -0.04 7.28 7.37 1aweA15 PHE 62 HE2 -0.37 0.01 -0.09 -0.04 7.38 6.89 1aweA15 PHE 62 HZ -0.22 0.00 -0.08 -0.04 7.32 6.98 1aweA15 PHE 62 HB2 0.00 0.03 -0.22 -0.04 3.15 2.91 1aweA15 LEU 63 H -0.09 0.31 0.20 -0.55 8.37 8.24 1aweA15 LEU 63 HA -0.30 -0.10 0.83 -0.75 4.35 4.03 1aweA15 LEU 63 HB3 -0.10 0.01 0.12 -0.04 1.64 1.64 1aweA15 LEU 63 HG -0.03 -0.25 0.23 -0.04 1.64 1.55 1aweA15 LEU 63 HD13 -0.05 0.02 -0.09 -0.04 0.93 0.77 1aweA15 LEU 63 HD23 -0.09 0.09 -0.01 -0.04 0.89 0.84 1aweA15 LEU 63 HB2 -0.13 0.03 0.06 -0.04 1.64 1.56 1aweA15 PHE 64 H -0.19 0.44 0.37 -0.55 8.34 8.41 1aweA15 PHE 64 HA 0.12 0.02 0.63 -0.75 4.62 4.63 1aweA15 PHE 64 HB3 0.06 -0.03 -0.06 -0.04 3.06 2.98 1aweA15 PHE 64 HD2 0.13 -0.06 -0.13 -0.04 7.28 7.18 1aweA15 PHE 64 HE2 0.05 -0.05 -0.06 -0.04 7.38 7.28 1aweA15 PHE 64 HZ -0.04 -0.05 -0.01 -0.04 7.32 7.18 1aweA15 PHE 64 HB2 0.02 0.02 0.20 -0.04 3.15 3.35 1aweA15 ASP 65 H 0.17 0.35 -0.46 -0.55 8.40 7.91 1aweA15 ASP 65 HA 0.03 0.16 0.38 -0.75 4.63 4.45 1aweA15 ASP 65 HB3 0.04 -0.19 0.27 -0.04 2.70 2.77 1aweA15 ASP 65 HB2 0.04 0.42 0.18 -0.04 2.71 3.31 1aweA15 GLY 66 H 0.06 0.67 -0.18 -0.55 8.43 8.43 1aweA15 GLY 66 HA2 0.02 0.17 0.35 -0.51 4.01 4.04 1aweA15 GLY 66 HA3 0.04 -0.08 0.34 -0.51 4.01 3.80 1aweA15 LEU 67 H 0.13 0.16 -0.03 -0.55 8.37 8.09 1aweA15 LEU 67 HA 0.02 0.05 0.62 -0.75 4.35 4.28 1aweA15 LEU 67 HB3 0.09 -0.01 -0.15 -0.04 1.64 1.53 1aweA15 LEU 67 HG 0.04 0.12 -0.41 -0.04 1.64 1.34 1aweA15 LEU 67 HD13 -0.01 -0.01 -0.12 -0.04 0.93 0.75 1aweA15 LEU 67 HD23 0.11 0.03 0.15 -0.04 0.89 1.13 1aweA15 LEU 67 HB2 0.12 -0.05 -0.15 -0.04 1.64 1.52 1aweA15 MET 68 H -0.15 0.12 0.27 -0.55 8.47 8.16 1aweA15 MET 68 HA -0.24 -0.10 0.93 -0.75 4.52 4.36 1aweA15 MET 68 HB3 -0.40 0.27 0.37 -0.04 2.03 2.23 1aweA15 MET 68 HG3 -0.12 0.00 0.09 -0.04 2.56 2.50 1aweA15 MET 68 HE3 0.16 0.01 -0.06 -0.04 2.10 2.18 1aweA15 MET 68 HB2 -0.82 -0.21 0.28 -0.04 2.15 1.36 1aweA15 MET 68 HG2 0.29 0.04 -0.04 -0.04 2.63 2.88 1aweA15 ILE 69 H -0.50 0.31 0.34 -0.55 8.25 7.85 1aweA15 ILE 69 HA -0.01 0.27 0.88 -0.75 4.18 4.56 1aweA15 ILE 69 HB -0.44 0.02 0.08 -0.04 1.89 1.51 1aweA15 ILE 69 HG13 0.06 -0.05 -0.11 -0.04 1.21 1.07 1aweA15 ILE 69 HG23 -0.08 -0.03 -0.07 -0.04 0.93 0.71 1aweA15 ILE 69 HD13 0.06 -0.03 -0.22 -0.04 0.88 0.65 1aweA15 ILE 69 HG12 0.16 -0.02 -0.10 -0.04 1.49 1.49 1aweA15 CYS 70 H 0.06 0.23 0.11 -0.55 8.50 8.34 1aweA15 CYS 70 HA 0.09 0.02 0.62 -0.75 4.58 4.56 1aweA15 CYS 70 HB3 0.13 0.02 -0.09 -0.04 2.97 2.98 1aweA15 CYS 70 HB2 0.10 0.02 -0.10 -0.04 2.97 2.96 1aweA15 CYS 71 H 0.19 0.42 -0.03 -0.55 8.50 8.53 1aweA15 CYS 71 HA 0.17 -0.00 0.21 -0.75 4.58 4.21 1aweA15 CYS 71 HB3 0.24 0.10 -0.21 -0.04 2.97 3.06 1aweA15 CYS 71 HB2 0.29 0.00 0.13 -0.04 2.97 3.36 1aweA15 LYS 72 H 0.13 0.91 0.38 -0.55 8.42 9.28 1aweA15 LYS 72 HA 0.07 0.05 0.54 -0.75 4.32 4.23 1aweA15 LYS 72 HB3 0.01 -0.03 0.14 -0.04 1.79 1.87 1aweA15 LYS 72 HG3 -0.04 -0.01 0.02 -0.04 1.46 1.39 1aweA15 LYS 72 HD3 -0.10 0.03 -0.12 -0.04 1.68 1.45 1aweA15 LYS 72 HE3 -0.06 0.02 -0.01 -0.04 2.99 2.89 1aweA15 LYS 72 HB2 0.03 0.09 0.18 -0.04 1.87 2.14 1aweA15 LYS 72 HG2 -0.02 0.03 0.11 -0.04 1.46 1.54 1aweA15 LYS 72 HD2 -0.07 -0.00 -0.13 -0.04 1.69 1.44 1aweA15 LYS 72 HE2 -0.15 -0.00 -0.02 -0.04 2.99 2.77 1aweA15 SER 73 H -0.11 0.45 0.32 -0.55 8.46 8.58 1aweA15 SER 73 HA -0.49 0.12 0.64 -0.75 4.49 4.01 1aweA15 SER 73 HB3 -0.79 -0.15 -0.34 -0.04 3.93 2.61 1aweA15 SER 73 HB2 -2.93 0.05 -0.03 -0.04 3.95 0.99 1aweA15 ASN 74 H -0.11 0.21 0.14 -0.55 8.53 8.22 1aweA15 ASN 74 HA -0.02 0.17 1.12 -0.75 4.76 5.28 1aweA15 ASN 74 HB3 -0.05 -0.00 0.23 -0.04 2.79 2.93 1aweA15 ASN 74 HD21 0.08 0.01 0.13 -0.04 7.03 7.20 1aweA15 ASN 74 HD22 -0.14 0.00 -0.01 -0.04 7.74 7.56 1aweA15 ASN 74 HB2 -0.12 -0.02 0.07 -0.04 2.88 2.78 1aweA15 HIS 75 H 0.14 0.28 0.27 -0.55 8.41 8.56 1aweA15 HIS 75 HA -0.01 0.13 0.41 -0.75 4.63 4.41 1aweA15 HIS 75 HB3 0.01 0.20 -0.16 -0.04 3.20 3.21 1aweA15 HIS 75 HD2 0.01 0.03 -0.02 -0.04 6.97 6.95 1aweA15 HIS 75 HE1 0.00 0.01 -0.04 -0.04 7.75 7.68 1aweA15 HIS 75 HB2 0.01 -0.07 0.17 -0.04 3.26 3.33 1aweA15 GLY 76 H -0.11 0.14 0.00 -0.55 8.43 7.91 1aweA15 GLY 76 HA2 -0.18 -0.02 0.44 -0.51 4.01 3.74 1aweA15 GLY 76 HA3 -0.03 0.16 0.47 -0.51 4.01 4.10 1aweA15 GLN 77 H -0.23 0.10 0.15 -0.55 8.47 7.95 1aweA15 GLN 77 HA -0.07 0.12 0.63 -0.75 4.36 4.28 1aweA15 GLN 77 HB3 -0.06 0.01 0.03 -0.04 2.02 1.95 1aweA15 GLN 77 HG3 -0.07 -0.00 0.03 -0.04 2.39 2.30 1aweA15 GLN 77 HE21 -0.01 0.01 0.01 -0.04 6.97 6.93 1aweA15 GLN 77 HE22 -0.00 0.01 0.01 -0.04 7.69 7.67 1aweA15 GLN 77 HB2 -0.14 -0.02 0.19 -0.04 2.15 2.13 1aweA15 GLN 77 HG2 -0.04 0.01 0.04 -0.04 2.40 2.36 1aweA15 PRO 78 HA -0.02 0.05 0.58 -0.51 4.44 4.54 1aweA15 PRO 78 HB3 -0.02 0.04 0.10 -0.04 2.02 2.10 1aweA15 PRO 78 HG3 -0.03 0.06 0.08 -0.04 2.03 2.11 1aweA15 PRO 78 HD3 -0.08 0.10 0.23 -0.04 3.65 3.86 1aweA15 PRO 78 HB2 -0.01 0.02 -0.02 -0.04 2.28 2.23 1aweA15 PRO 78 HG2 -0.02 0.08 0.07 -0.04 2.03 2.11 1aweA15 PRO 78 HD2 -0.08 0.00 0.21 -0.04 3.68 3.77 1aweA15 ARG 79 H -0.01 -0.10 0.25 -0.55 8.46 8.05 1aweA15 ARG 79 HA 0.00 0.02 0.34 -0.75 4.34 3.95 1aweA15 ARG 79 HB3 0.00 0.04 -0.05 -0.04 1.80 1.75 1aweA15 ARG 79 HG3 0.02 0.02 0.11 -0.04 1.67 1.78 1aweA15 ARG 79 HD3 0.01 0.04 0.01 -0.04 3.22 3.25 1aweA15 ARG 79 HB2 0.00 0.25 -0.39 -0.04 1.90 1.73 1aweA15 ARG 79 HG2 0.01 -0.15 0.21 -0.04 1.67 1.69 1aweA15 ARG 79 HD2 0.02 0.04 0.02 -0.04 3.22 3.26 1aweA15 LEU 80 H -0.00 -0.04 0.22 -0.55 8.37 8.00 1aweA15 LEU 80 HA 0.00 0.19 0.63 -0.75 4.35 4.41 1aweA15 LEU 80 HB3 -0.00 0.06 0.10 -0.04 1.64 1.75 1aweA15 LEU 80 HG -0.00 -0.25 0.15 -0.04 1.64 1.50 1aweA15 LEU 80 HD13 -0.00 0.02 0.06 -0.04 0.93 0.97 1aweA15 LEU 80 HD23 -0.00 0.03 0.02 -0.04 0.89 0.90 1aweA15 LEU 80 HB2 -0.00 0.06 0.11 -0.04 1.64 1.76 1aweA15 PRO 81 HA -0.00 0.15 0.47 -0.51 4.44 4.55 1aweA15 PRO 81 HB3 -0.00 0.03 0.07 -0.04 2.02 2.08 1aweA15 PRO 81 HG3 -0.00 0.05 0.01 -0.04 2.03 2.06 1aweA15 PRO 81 HD3 -0.00 0.08 0.20 -0.04 3.65 3.88 1aweA15 PRO 81 HB2 0.00 0.10 -0.01 -0.04 2.28 2.34 1aweA15 PRO 81 HG2 0.00 0.07 -0.12 -0.04 2.03 1.94 1aweA15 PRO 81 HD2 -0.00 -0.07 0.02 -0.04 3.68 3.59 1aweA15 GLY 82 H 0.00 -0.02 -1.15 -0.55 8.43 6.72 1aweA15 GLY 82 HA2 0.00 0.04 0.24 -0.51 4.01 3.78 1aweA15 GLY 82 HA3 0.00 0.12 0.31 -0.51 4.01 3.93 1aweA15 ALA 83 H 0.01 0.15 -0.01 -0.55 8.40 8.01 1aweA15 ALA 83 HA 0.01 0.18 0.43 -0.75 4.34 4.21 1aweA15 ALA 83 HB3 0.02 0.02 0.05 -0.04 1.41 1.46 1aweA15 SER 84 H 0.00 0.66 -0.40 -0.55 8.46 8.17 1aweA15 SER 84 HA -0.00 0.01 0.21 -0.75 4.49 3.95 1aweA15 SER 84 HB3 0.01 0.16 0.00 -0.04 3.93 4.06 1aweA15 SER 84 HB2 0.01 -0.06 -0.23 -0.04 3.95 3.63 1aweA15 ASN 85 H 0.01 -0.19 -0.93 -0.55 8.53 6.87 1aweA15 ASN 85 HA 0.01 -0.14 0.23 -0.75 4.76 4.11 1aweA15 ASN 85 HB3 -0.02 -0.00 0.09 -0.04 2.79 2.82 1aweA15 ASN 85 HD21 -0.01 -0.01 -0.14 -0.04 7.03 6.83 1aweA15 ASN 85 HD22 -0.01 0.00 -0.04 -0.04 7.74 7.65 1aweA15 ASN 85 HB2 -0.02 0.02 -0.39 -0.04 2.88 2.45 1aweA15 ALA 86 H 0.05 -0.06 -0.05 -0.55 8.40 7.79 1aweA15 ALA 86 HA 0.06 -0.18 0.05 -0.75 4.34 3.51 1aweA15 ALA 86 HB3 0.06 -0.01 -0.22 -0.04 1.41 1.20 1aweA15 GLU 87 H 0.10 0.04 0.07 -0.55 8.60 8.26 1aweA15 GLU 87 HA 0.10 0.00 0.38 -0.75 4.29 4.02 1aweA15 GLU 87 HB3 0.17 -0.01 0.04 -0.04 1.99 2.15 1aweA15 GLU 87 HG3 0.10 0.00 0.09 -0.04 2.34 2.49 1aweA15 GLU 87 HB2 0.36 -0.01 0.07 -0.04 2.09 2.47 1aweA15 GLU 87 HG2 0.08 -0.03 0.10 -0.04 2.34 2.45 1aweA15 TYR 88 H 0.39 -0.14 -0.40 -0.55 8.29 7.59 1aweA15 TYR 88 HA 0.07 -0.02 0.79 -0.75 4.56 4.64 1aweA15 TYR 88 HB3 0.08 -0.22 -0.04 -0.04 2.98 2.76 1aweA15 TYR 88 HD2 0.11 -0.05 -0.21 -0.04 7.15 6.96 1aweA15 TYR 88 HE2 0.13 -0.07 -0.11 -0.04 6.85 6.76 1aweA15 TYR 88 HB2 0.06 -0.07 0.08 -0.04 3.06 3.08 1aweA15 ARG 89 H 0.16 0.28 0.17 -0.55 8.46 8.52 1aweA15 ARG 89 HA 0.11 0.33 0.83 -0.75 4.34 4.85 1aweA15 ARG 89 HB3 0.05 -0.03 -0.02 -0.04 1.80 1.77 1aweA15 ARG 89 HG3 0.04 0.01 -0.22 -0.04 1.67 1.46 1aweA15 ARG 89 HD3 0.04 -0.05 -0.01 -0.04 3.22 3.16 1aweA15 ARG 89 HB2 0.04 -0.12 0.12 -0.04 1.90 1.90 1aweA15 ARG 89 HG2 0.06 0.28 -0.09 -0.04 1.67 1.89 1aweA15 ARG 89 HD2 0.02 -0.07 -0.02 -0.04 3.22 3.10 1aweA15 LEU 90 H 0.12 0.05 -0.03 -0.55 8.37 7.96 1aweA15 LEU 90 HA 0.12 0.01 0.32 -0.75 4.35 4.05 1aweA15 LEU 90 HB3 0.15 -0.15 0.26 -0.04 1.64 1.86 1aweA15 LEU 90 HG 0.09 0.01 0.06 -0.04 1.64 1.77 1aweA15 LEU 90 HD13 0.08 0.01 0.14 -0.04 0.93 1.12 1aweA15 LEU 90 HD23 0.03 0.01 -0.46 -0.04 0.89 0.43 1aweA15 LEU 90 HB2 0.14 0.08 0.05 -0.04 1.64 1.87 1aweA15 LYS 91 H 0.08 0.07 -0.02 -0.55 8.42 8.00 1aweA15 LYS 91 HA 0.05 0.16 0.97 -0.75 4.32 4.74 1aweA15 LYS 91 HB3 0.04 -0.04 -0.01 -0.04 1.79 1.74 1aweA15 LYS 91 HG3 0.01 -0.00 -0.00 -0.04 1.46 1.43 1aweA15 LYS 91 HD3 0.02 -0.04 0.05 -0.04 1.68 1.67 1aweA15 LYS 91 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1aweA15 LYS 91 HB2 0.06 0.35 0.21 -0.04 1.87 2.44 1aweA15 LYS 91 HG2 0.03 0.03 -0.01 -0.04 1.46 1.47 1aweA15 LYS 91 HD2 0.02 0.06 -0.10 -0.04 1.69 1.63 1aweA15 LYS 91 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.94 1aweA15 GLU 92 H 0.05 0.19 0.09 -0.55 8.60 8.39 1aweA15 GLU 92 HA 0.07 -0.00 0.43 -0.75 4.29 4.04 1aweA15 GLU 92 HB3 0.17 0.04 -0.00 -0.04 1.99 2.16 1aweA15 GLU 92 HG3 -0.01 -0.04 -0.06 -0.04 2.34 2.20 1aweA15 GLU 92 HB2 0.06 0.02 0.13 -0.04 2.09 2.27 1aweA15 GLU 92 HG2 0.06 -0.02 -0.06 -0.04 2.34 2.27 1aweA15 LYS 93 H 0.12 0.20 0.06 -0.55 8.42 8.24 1aweA15 LYS 93 HA 0.04 0.17 0.73 -0.75 4.32 4.49 1aweA15 LYS 93 HB3 0.51 -0.18 0.10 -0.04 1.79 2.19 1aweA15 LYS 93 HG3 0.00 -0.05 -0.19 -0.04 1.46 1.18 1aweA15 LYS 93 HD3 -0.13 -0.09 -0.11 -0.04 1.68 1.31 1aweA15 LYS 93 HE3 -0.16 0.01 -0.09 -0.04 2.99 2.71 1aweA15 LYS 93 HB2 0.18 0.13 0.02 -0.04 1.87 2.16 1aweA15 LYS 93 HG2 0.01 0.19 -0.31 -0.04 1.46 1.32 1aweA15 LYS 93 HD2 -0.27 -0.03 -0.13 -0.04 1.69 1.21 1aweA15 LYS 93 HE2 -0.07 0.10 -0.01 -0.04 2.99 2.96 1aweA15 PHE 94 H 0.15 0.25 -0.10 -0.55 8.34 8.10 1aweA15 PHE 94 HA -0.02 -0.11 0.70 -0.75 4.62 4.44 1aweA15 PHE 94 HB3 0.01 -0.02 0.08 -0.04 3.06 3.09 1aweA15 PHE 94 HD2 0.03 -0.04 0.03 -0.04 7.28 7.27 1aweA15 PHE 94 HE2 0.02 0.03 -0.01 -0.04 7.38 7.38 1aweA15 PHE 94 HZ 0.01 0.04 -0.01 -0.04 7.32 7.33 1aweA15 PHE 94 HB2 0.01 0.08 0.15 -0.04 3.15 3.34 1aweA15 PHE 95 H -0.22 0.20 0.19 -0.55 8.34 7.96 1aweA15 PHE 95 HA -0.08 0.28 0.85 -0.75 4.62 4.91 1aweA15 PHE 95 HB3 -0.22 0.10 -0.30 -0.04 3.06 2.60 1aweA15 PHE 95 HD2 -0.08 -0.03 -0.22 -0.04 7.28 6.91 1aweA15 PHE 95 HE2 -0.02 0.03 -0.06 -0.04 7.38 7.29 1aweA15 PHE 95 HZ 0.02 -0.01 -0.07 -0.04 7.32 7.22 1aweA15 PHE 95 HB2 -0.11 -0.14 0.09 -0.04 3.15 2.95 1aweA15 MET 96 H -0.70 -0.05 0.20 -0.55 8.47 7.38 1aweA15 MET 96 HA -0.52 0.05 0.28 -0.75 4.52 3.58 1aweA15 MET 96 HB3 -0.41 -0.09 0.12 -0.04 2.03 1.60 1aweA15 MET 96 HG3 -0.07 -0.02 -0.27 -0.04 2.56 2.16 1aweA15 MET 96 HE3 0.05 0.06 -0.08 -0.04 2.10 2.08 1aweA15 MET 96 HB2 -0.20 0.09 -0.01 -0.04 2.15 1.99 1aweA15 MET 96 HG2 -0.08 0.23 -0.32 -0.04 2.63 2.42 1aweA15 ARG 97 H -0.05 -0.03 -0.61 -0.55 8.46 7.21 1aweA15 ARG 97 HA -0.01 0.12 0.19 -0.75 4.34 3.89 1aweA15 ARG 97 HB3 0.05 -0.02 -0.10 -0.04 1.80 1.69 1aweA15 ARG 97 HG3 0.02 0.05 0.09 -0.04 1.67 1.79 1aweA15 ARG 97 HD3 0.04 -0.00 -0.02 -0.04 3.22 3.20 1aweA15 ARG 97 HB2 0.03 -0.04 -0.00 -0.04 1.90 1.84 1aweA15 ARG 97 HG2 0.03 0.05 -0.08 -0.04 1.67 1.64 1aweA15 ARG 97 HD2 0.06 -0.04 -0.02 -0.04 3.22 3.17 1aweA15 LYS 98 H 0.01 1.02 -0.61 -0.55 8.42 8.28 1aweA15 LYS 98 HA 0.02 0.05 0.48 -0.75 4.32 4.12 1aweA15 LYS 98 HB3 0.04 -0.16 -0.03 -0.04 1.79 1.60 1aweA15 LYS 98 HG3 0.02 0.11 -0.07 -0.04 1.46 1.47 1aweA15 LYS 98 HD3 0.01 -0.06 0.00 -0.04 1.68 1.59 1aweA15 LYS 98 HE3 0.01 0.08 0.12 -0.04 2.99 3.17 1aweA15 LYS 98 HB2 0.02 0.27 0.11 -0.04 1.87 2.23 1aweA15 LYS 98 HG2 0.02 -0.14 -0.03 -0.04 1.46 1.26 1aweA15 LYS 98 HD2 0.02 -0.03 0.04 -0.04 1.69 1.67 1aweA15 LYS 98 HE2 -0.00 0.07 0.14 -0.04 2.99 3.15 1aweA15 VAL 99 H 0.04 0.13 0.16 -0.55 8.24 8.03 1aweA15 VAL 99 HA 0.20 0.08 1.04 -0.75 4.13 4.69 1aweA15 VAL 99 HB 0.55 -0.07 0.06 -0.04 2.12 2.62 1aweA15 VAL 99 HG13 -0.01 0.06 -0.29 -0.04 0.97 0.69 1aweA15 VAL 99 HG23 0.11 -0.01 -0.17 -0.04 0.95 0.84 1aweA15 GLN 100 H 0.05 0.12 0.09 -0.55 8.47 8.19 1aweA15 GLN 100 HA -0.01 0.01 0.53 -0.75 4.36 4.13 1aweA15 GLN 100 HB3 -0.02 -0.08 0.00 -0.04 2.02 1.88 1aweA15 GLN 100 HG3 -0.02 -0.04 -0.05 -0.04 2.39 2.24 1aweA15 GLN 100 HE21 -0.02 -0.01 -0.05 -0.04 6.97 6.84 1aweA15 GLN 100 HE22 -0.02 -0.02 -0.05 -0.04 7.69 7.56 1aweA15 GLN 100 HB2 -0.01 0.04 -0.22 -0.04 2.15 1.92 1aweA15 GLN 100 HG2 -0.04 0.19 0.28 -0.04 2.40 2.80 1aweA15 ILE 101 H -0.00 0.18 0.11 -0.55 8.25 7.99 1aweA15 ILE 101 HA 0.03 0.03 0.90 -0.75 4.18 4.38 1aweA15 ILE 101 HB 0.08 -0.01 0.02 -0.04 1.89 1.94 1aweA15 ILE 101 HG13 0.00 0.04 -0.21 -0.04 1.21 0.99 1aweA15 ILE 101 HG23 0.01 -0.02 0.13 -0.04 0.93 1.00 1aweA15 ILE 101 HD13 0.05 0.02 -0.20 -0.04 0.88 0.70 1aweA15 ILE 101 HG12 -0.04 -0.02 -0.13 -0.04 1.49 1.25 1aweA15 ASN 102 H 0.04 0.38 0.19 -0.55 8.53 8.59 1aweA15 ASN 102 HA -0.00 0.16 0.90 -0.75 4.76 5.06 1aweA15 ASN 102 HB3 0.02 -0.05 0.20 -0.04 2.79 2.93 1aweA15 ASN 102 HD21 -0.01 0.01 -0.23 -0.04 7.03 6.76 1aweA15 ASN 102 HD22 -0.01 -0.01 -0.06 -0.04 7.74 7.62 1aweA15 ASN 102 HB2 0.00 0.01 -0.10 -0.04 2.88 2.76 1aweA15 ASP 103 H -0.02 0.18 -0.04 -0.55 8.40 7.98 1aweA15 ASP 103 HA 0.14 -0.01 0.35 -0.75 4.63 4.36 1aweA15 ASP 103 HB3 -0.18 -0.02 0.04 -0.04 2.70 2.49 1aweA15 ASP 103 HB2 0.06 0.03 0.05 -0.04 2.71 2.81 1aweA15 LYS 104 H 0.17 0.20 0.58 -0.55 8.42 8.82 1aweA15 LYS 104 HA 0.01 0.18 0.93 -0.75 4.32 4.69 1aweA15 LYS 104 HB3 0.03 -0.02 0.24 -0.04 1.79 2.00 1aweA15 LYS 104 HG3 0.01 0.01 0.02 -0.04 1.46 1.45 1aweA15 LYS 104 HD3 -0.02 -0.01 -0.07 -0.04 1.68 1.54 1aweA15 LYS 104 HE3 -0.02 0.01 0.04 -0.04 2.99 2.98 1aweA15 LYS 104 HB2 0.05 0.12 0.23 -0.04 1.87 2.22 1aweA15 LYS 104 HG2 0.01 0.01 -0.05 -0.04 1.46 1.39 1aweA15 LYS 104 HD2 -0.00 -0.00 -0.01 -0.04 1.69 1.63 1aweA15 LYS 104 HE2 -0.06 0.02 0.10 -0.04 2.99 3.02 1aweA15 ASP 105 H -0.06 0.39 0.12 -0.55 8.40 8.31 1aweA15 ASP 105 HA -0.30 0.05 0.30 -0.75 4.63 3.93 1aweA15 ASP 105 HB3 -0.04 0.04 0.15 -0.04 2.70 2.81 1aweA15 ASP 105 HB2 -0.01 0.14 -0.40 -0.04 2.71 2.39 1aweA15 ASP 106 H -0.18 0.26 0.15 -0.55 8.40 8.08 1aweA15 ASP 106 HA -0.11 0.12 0.31 -0.75 4.63 4.19 1aweA15 ASP 106 HB3 0.05 -0.22 -0.02 -0.04 2.70 2.46 1aweA15 ASP 106 HB2 -0.87 0.09 -0.51 -0.04 2.71 1.38 1aweA15 THR 107 H 0.00 0.01 0.13 -0.55 8.28 7.87 1aweA15 THR 107 HA -0.02 0.45 0.41 -0.75 4.39 4.47 1aweA15 THR 107 HB -0.18 0.06 0.05 -0.04 4.32 4.21 1aweA15 THR 107 HG23 -0.70 0.07 -0.06 -0.04 1.22 0.49 1aweA15 ASN 108 H -0.01 0.09 0.20 -0.55 8.53 8.26 1aweA15 ASN 108 HA -0.00 0.12 0.37 -0.75 4.76 4.49 1aweA15 ASN 108 HB3 0.02 0.08 -0.01 -0.04 2.79 2.84 1aweA15 ASN 108 HD21 -0.00 -0.02 0.06 -0.04 7.03 7.03 1aweA15 ASN 108 HD22 -0.01 0.03 0.05 -0.04 7.74 7.77 1aweA15 ASN 108 HB2 0.02 -0.10 0.16 -0.04 2.88 2.92 1aweA15 GLU 109 H 0.19 -0.32 -0.70 -0.55 8.60 7.22 1aweA15 GLU 109 HA -0.03 0.27 0.87 -0.75 4.29 4.65 1aweA15 GLU 109 HB3 0.33 -0.10 -0.09 -0.04 1.99 2.10 1aweA15 GLU 109 HG3 -0.23 0.05 0.14 -0.04 2.34 2.25 1aweA15 GLU 109 HB2 0.05 0.05 -0.09 -0.04 2.09 2.06 1aweA15 GLU 109 HG2 -0.81 -0.03 -0.09 -0.04 2.34 1.37 1aweA15 TYR 110 H 0.21 -0.12 -0.30 -0.55 8.29 7.52 1aweA15 TYR 110 HA -0.03 0.22 0.70 -0.75 4.56 4.70 1aweA15 TYR 110 HB3 -0.03 -0.13 0.03 -0.04 2.98 2.81 1aweA15 TYR 110 HD2 -0.02 -0.19 -0.27 -0.04 7.15 6.64 1aweA15 TYR 110 HE2 -0.01 0.02 -0.12 -0.04 6.85 6.70 1aweA15 TYR 110 HB2 -0.05 -0.11 -0.75 -0.04 3.06 2.11 1aweA15 LYS 111 H 0.12 0.03 0.07 -0.55 8.42 8.09 1aweA15 LYS 111 HA 0.02 0.20 0.73 -0.75 4.32 4.52 1aweA15 LYS 111 HB3 0.03 -0.06 0.18 -0.04 1.79 1.90 1aweA15 LYS 111 HG3 0.06 0.12 -0.19 -0.04 1.46 1.41 1aweA15 LYS 111 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.60 1aweA15 LYS 111 HE3 0.04 0.02 -0.07 -0.04 2.99 2.95 1aweA15 LYS 111 HB2 0.02 0.05 0.07 -0.04 1.87 1.97 1aweA15 LYS 111 HG2 0.02 -0.07 -0.00 -0.04 1.46 1.37 1aweA15 LYS 111 HD2 0.01 0.02 -0.01 -0.04 1.69 1.68 1aweA15 LYS 111 HE2 0.03 -0.01 -0.05 -0.04 2.99 2.91 1aweA15 HIS 112 H 0.02 0.03 0.04 -0.55 8.41 7.96 1aweA15 HIS 112 HA -0.10 0.12 0.46 -0.75 4.63 4.35 1aweA15 HIS 112 HB3 -0.08 0.09 0.22 -0.04 3.20 3.39 1aweA15 HIS 112 HD2 0.02 -0.03 -0.08 -0.04 6.97 6.84 1aweA15 HIS 112 HE1 -0.04 -0.07 -0.13 -0.04 7.75 7.46 1aweA15 HIS 112 HB2 -0.04 0.09 -0.33 -0.04 3.26 2.94 1aweA15 ALA 113 H -0.23 0.23 0.25 -0.55 8.40 8.10 1aweA15 ALA 113 HA -1.07 0.05 0.88 -0.75 4.34 3.44 1aweA15 ALA 113 HB3 -0.13 -0.02 0.03 -0.04 1.41 1.25 1aweA15 PHE 114 H -0.14 0.59 0.31 -0.55 8.34 8.54 1aweA15 PHE 114 HA 0.04 0.33 0.43 -0.75 4.62 4.66 1aweA15 PHE 114 HB3 0.06 -0.15 0.14 -0.04 3.06 3.06 1aweA15 PHE 114 HD2 0.20 0.02 -0.20 -0.04 7.28 7.25 1aweA15 PHE 114 HE2 0.34 -0.03 -0.24 -0.04 7.38 7.42 1aweA15 PHE 114 HZ -0.21 -0.08 -0.15 -0.04 7.32 6.84 1aweA15 PHE 114 HB2 0.11 0.06 -0.21 -0.04 3.15 3.06 1aweA15 GLU 115 H 0.15 0.12 0.44 -0.55 8.60 8.76 1aweA15 GLU 115 HA 0.03 0.37 1.19 -0.75 4.29 5.12 1aweA15 GLU 115 HB3 0.02 -0.01 0.21 -0.04 1.99 2.17 1aweA15 GLU 115 HG3 0.05 0.19 0.43 -0.04 2.34 2.96 1aweA15 GLU 115 HB2 -0.00 0.06 0.19 -0.04 2.09 2.29 1aweA15 GLU 115 HG2 0.02 -0.03 0.16 -0.04 2.34 2.45 1aweA15 ILE 116 H -0.08 0.65 0.45 -0.55 8.25 8.72 1aweA15 ILE 116 HA 0.01 0.04 0.99 -0.75 4.18 4.46 1aweA15 ILE 116 HB -0.25 -0.01 0.00 -0.04 1.89 1.60 1aweA15 ILE 116 HG13 -0.58 0.01 -0.13 -0.04 1.21 0.47 1aweA15 ILE 116 HG23 0.05 0.01 -0.03 -0.04 0.93 0.93 1aweA15 ILE 116 HD13 0.33 0.06 -0.49 -0.04 0.88 0.74 1aweA15 ILE 116 HG12 -0.25 0.02 -0.27 -0.04 1.49 0.95 1aweA15 ILE 117 H -0.06 0.32 0.21 -0.55 8.25 8.16 1aweA15 ILE 117 HA -0.12 0.18 0.79 -0.75 4.18 4.28 1aweA15 ILE 117 HB -0.04 0.08 0.06 -0.04 1.89 1.95 1aweA15 ILE 117 HG13 -0.04 -0.08 -0.77 -0.04 1.21 0.27 1aweA15 ILE 117 HG23 -0.05 0.01 -0.15 -0.04 0.93 0.70 1aweA15 ILE 117 HD13 -0.03 -0.02 -0.10 -0.04 0.88 0.69 1aweA15 ILE 117 HG12 -0.06 0.03 0.08 -0.04 1.49 1.50 1aweA15 LEU 118 H -0.23 0.77 0.32 -0.55 8.37 8.68 1aweA15 LEU 118 HA -0.05 0.05 1.05 -0.75 4.35 4.65 1aweA15 LEU 118 HB3 -1.15 -0.13 -0.02 -0.04 1.64 0.31 1aweA15 LEU 118 HG -0.48 0.14 0.03 -0.04 1.64 1.29 1aweA15 LEU 118 HD13 -0.35 -0.00 -0.16 -0.04 0.93 0.37 1aweA15 LEU 118 HD23 -1.12 -0.03 -0.14 -0.04 0.89 -0.45 1aweA15 LEU 118 HB2 -0.79 -0.05 0.05 -0.04 1.64 0.82 1aweA15 LYS 119 H 0.11 0.30 0.29 -0.55 8.42 8.56 1aweA15 LYS 119 HA -0.01 0.03 0.36 -0.75 4.32 3.95 1aweA15 LYS 119 HB3 0.02 -0.03 0.12 -0.04 1.79 1.85 1aweA15 LYS 119 HG3 0.04 0.09 0.09 -0.04 1.46 1.64 1aweA15 LYS 119 HD3 0.02 0.06 0.07 -0.04 1.68 1.78 1aweA15 LYS 119 HE3 0.02 -0.06 0.11 -0.04 2.99 3.02 1aweA15 LYS 119 HB2 0.07 0.47 0.33 -0.04 1.87 2.70 1aweA15 LYS 119 HG2 0.01 -0.07 0.18 -0.04 1.46 1.54 1aweA15 LYS 119 HD2 0.07 0.06 0.05 -0.04 1.69 1.83 1aweA15 LYS 119 HE2 0.05 0.04 0.08 -0.04 2.99 3.11 1aweA15 ASP 120 H -0.02 0.15 0.15 -0.55 8.40 8.14 1aweA15 ASP 120 HA -0.02 0.01 0.32 -0.75 4.63 4.18 1aweA15 ASP 120 HB3 -0.16 0.13 0.00 -0.04 2.70 2.63 1aweA15 ASP 120 HB2 -0.25 -0.09 -0.44 -0.04 2.71 1.90 1aweA15 GLU 121 H -0.05 -0.06 -0.58 -0.55 8.60 7.36 1aweA15 GLU 121 HA -0.06 -0.00 0.27 -0.75 4.29 3.75 1aweA15 GLU 121 HB3 -0.04 0.04 0.22 -0.04 1.99 2.17 1aweA15 GLU 121 HG3 -0.02 -0.03 -0.02 -0.04 2.34 2.22 1aweA15 GLU 121 HB2 -0.03 -0.08 -0.33 -0.04 2.09 1.61 1aweA15 GLU 121 HG2 -0.04 0.01 -0.02 -0.04 2.34 2.26 1aweA15 ASN 122 H -0.12 0.44 0.08 -0.55 8.53 8.38 1aweA15 ASN 122 HA -0.10 0.11 0.71 -0.75 4.76 4.72 1aweA15 ASN 122 HB3 -0.21 -0.12 -0.14 -0.04 2.79 2.27 1aweA15 ASN 122 HD21 -0.16 -0.08 -0.10 -0.04 7.03 6.65 1aweA15 ASN 122 HD22 -0.10 -0.03 -0.02 -0.04 7.74 7.55 1aweA15 ASN 122 HB2 -0.17 0.11 -0.30 -0.04 2.88 2.48 1aweA15 SER 123 H -0.11 0.18 0.16 -0.55 8.46 8.15 1aweA15 SER 123 HA -0.15 0.20 0.96 -0.75 4.49 4.74 1aweA15 SER 123 HB3 -0.07 -0.05 0.07 -0.04 3.93 3.84 1aweA15 SER 123 HB2 -0.08 0.16 0.25 -0.04 3.95 4.25 1aweA15 VAL 124 H -0.17 0.22 0.30 -0.55 8.24 8.04 1aweA15 VAL 124 HA -0.20 0.25 0.79 -0.75 4.13 4.22 1aweA15 VAL 124 HB -0.69 -0.08 -0.05 -0.04 2.12 1.25 1aweA15 VAL 124 HG13 -0.46 0.02 -0.04 -0.04 0.97 0.44 1aweA15 VAL 124 HG23 -0.35 0.06 -0.44 -0.04 0.95 0.18 1aweA15 ILE 125 H -0.22 0.16 0.02 -0.55 8.25 7.66 1aweA15 ILE 125 HA -0.01 0.53 1.13 -0.75 4.18 5.08 1aweA15 ILE 125 HB -0.03 -0.13 0.05 -0.04 1.89 1.74 1aweA15 ILE 125 HG13 -0.07 -0.19 -0.73 -0.04 1.21 0.18 1aweA15 ILE 125 HG23 -0.00 0.06 0.08 -0.04 0.93 1.03 1aweA15 ILE 125 HD13 -0.02 0.07 -0.06 -0.04 0.88 0.82 1aweA15 ILE 125 HG12 -0.02 0.07 -0.08 -0.04 1.49 1.41 1aweA15 PHE 126 H 0.13 0.17 0.08 -0.55 8.34 8.16 1aweA15 PHE 126 HA 0.08 0.25 0.52 -0.75 4.62 4.71 1aweA15 PHE 126 HB3 0.55 -0.04 -0.08 -0.04 3.06 3.45 1aweA15 PHE 126 HD2 0.02 0.03 -0.17 -0.04 7.28 7.12 1aweA15 PHE 126 HE2 -0.09 0.04 -0.13 -0.04 7.38 7.17 1aweA15 PHE 126 HZ -0.10 0.03 -0.11 -0.04 7.32 7.10 1aweA15 PHE 126 HB2 0.47 0.01 0.02 -0.04 3.15 3.61 1aweA15 SER 127 H 0.43 -0.07 0.36 -0.55 8.46 8.63 1aweA15 SER 127 HA -0.15 0.18 1.30 -0.75 4.49 5.06 1aweA15 SER 127 HB3 0.11 -0.10 0.21 -0.04 3.93 4.11 1aweA15 SER 127 HB2 0.08 0.05 -0.08 -0.04 3.95 3.97 1aweA15 ALA 128 H -0.12 0.17 0.05 -0.55 8.40 7.95 1aweA15 ALA 128 HA -0.27 0.20 0.93 -0.75 4.34 4.44 1aweA15 ALA 128 HB3 -1.48 -0.01 -0.07 -0.04 1.41 -0.19 1aweA15 LYS 129 H -0.34 0.06 0.23 -0.55 8.42 7.82 1aweA15 LYS 129 HA -0.30 0.30 0.91 -0.75 4.32 4.47 1aweA15 LYS 129 HB3 -0.04 0.08 -0.04 -0.04 1.79 1.75 1aweA15 LYS 129 HG3 -0.03 0.03 -0.04 -0.04 1.46 1.38 1aweA15 LYS 129 HD3 0.03 0.05 0.01 -0.04 1.68 1.73 1aweA15 LYS 129 HE3 0.03 -0.06 0.06 -0.04 2.99 2.99 1aweA15 LYS 129 HB2 -0.03 0.04 0.12 -0.04 1.87 1.96 1aweA15 LYS 129 HG2 -0.11 -0.12 0.04 -0.04 1.46 1.24 1aweA15 LYS 129 HD2 0.03 0.04 0.01 -0.04 1.69 1.72 1aweA15 LYS 129 HE2 0.13 0.03 0.14 -0.04 2.99 3.25 1aweA15 SER 130 H -0.46 -0.02 0.11 -0.55 8.46 7.54 1aweA15 SER 130 HA -0.13 0.33 1.05 -0.75 4.49 4.99 1aweA15 SER 130 HB3 -0.24 -0.32 0.18 -0.04 3.93 3.50 1aweA15 SER 130 HB2 -0.17 0.09 0.13 -0.04 3.95 3.95 1aweA15 ALA 131 H -0.06 0.34 0.12 -0.55 8.40 8.25 1aweA15 ALA 131 HA -0.05 0.09 0.29 -0.75 4.34 3.91 1aweA15 ALA 131 HB3 -0.00 0.06 0.07 -0.04 1.41 1.49 1aweA15 GLU 132 H -0.12 0.07 -0.39 -0.55 8.60 7.61 1aweA15 GLU 132 HA -0.09 0.15 0.45 -0.75 4.29 4.05 1aweA15 GLU 132 HB3 -0.07 0.06 -0.08 -0.04 1.99 1.86 1aweA15 GLU 132 HG3 -0.03 0.05 0.01 -0.04 2.34 2.33 1aweA15 GLU 132 HB2 -0.07 -0.02 0.07 -0.04 2.09 2.02 1aweA15 GLU 132 HG2 -0.04 0.01 0.01 -0.04 2.34 2.27 1aweA15 GLU 133 H -0.32 0.12 -0.15 -0.55 8.60 7.70 1aweA15 GLU 133 HA -0.29 0.11 0.37 -0.75 4.29 3.71 1aweA15 GLU 133 HB3 -2.01 0.03 0.02 -0.04 1.99 -0.01 1aweA15 GLU 133 HG3 -0.22 -0.04 0.13 -0.04 2.34 2.17 1aweA15 GLU 133 HB2 -1.01 -0.01 0.22 -0.04 2.09 1.25 1aweA15 GLU 133 HG2 -0.18 -0.05 0.07 -0.04 2.34 2.14 1aweA15 LYS 134 H -0.56 0.53 -0.18 -0.55 8.42 7.65 1aweA15 LYS 134 HA -0.43 0.02 0.30 -0.75 4.32 3.45 1aweA15 LYS 134 HB3 -0.18 0.14 0.04 -0.04 1.79 1.74 1aweA15 LYS 134 HG3 -0.45 0.01 -0.12 -0.04 1.46 0.87 1aweA15 LYS 134 HD3 -0.09 0.01 -0.12 -0.04 1.68 1.44 1aweA15 LYS 134 HE3 0.07 0.01 -0.04 -0.04 2.99 2.99 1aweA15 LYS 134 HB2 -0.12 -0.02 -0.06 -0.04 1.87 1.63 1aweA15 LYS 134 HG2 -0.42 -0.07 -0.20 -0.04 1.46 0.72 1aweA15 LYS 134 HD2 -0.09 0.06 -0.13 -0.04 1.69 1.50 1aweA15 LYS 134 HE2 0.23 -0.03 -0.10 -0.04 2.99 3.06 1aweA15 ASN 135 H -0.18 0.40 -0.30 -0.55 8.53 7.91 1aweA15 ASN 135 HA -0.07 0.06 0.45 -0.75 4.76 4.45 1aweA15 ASN 135 HB3 -0.04 0.04 -0.03 -0.04 2.79 2.72 1aweA15 ASN 135 HD21 -0.04 0.01 -0.00 -0.04 7.03 6.96 1aweA15 ASN 135 HD22 -0.02 0.01 -0.01 -0.04 7.74 7.68 1aweA15 ASN 135 HB2 -0.08 0.13 0.20 -0.04 2.88 3.09 1aweA15 ASN 136 H -0.07 0.82 -0.01 -0.55 8.53 8.72 1aweA15 ASN 136 HA 0.04 0.05 0.48 -0.75 4.76 4.57 1aweA15 ASN 136 HB3 0.16 -0.01 -0.06 -0.04 2.79 2.83 1aweA15 ASN 136 HD21 -0.01 0.02 -0.02 -0.04 7.03 6.99 1aweA15 ASN 136 HD22 0.01 0.02 -0.02 -0.04 7.74 7.71 1aweA15 ASN 136 HB2 0.01 0.20 0.10 -0.04 2.88 3.14 1aweA15 TRP 137 H 0.11 0.33 -0.52 -0.55 7.97 7.35 1aweA15 TRP 137 HA -0.12 0.05 0.50 -0.75 4.62 4.30 1aweA15 TRP 137 HB3 -0.17 -0.10 -0.10 -0.04 3.23 2.82 1aweA15 TRP 137 HD1 -0.11 -0.03 -0.28 -0.04 7.22 6.76 1aweA15 TRP 137 HE1 -0.11 -0.01 -0.05 -0.04 10.20 9.99 1aweA15 TRP 137 HE3 0.19 0.03 -0.21 -0.04 7.59 7.56 1aweA15 TRP 137 HZ2 -0.10 0.09 0.06 -0.04 7.44 7.45 1aweA15 TRP 137 HZ3 0.15 -0.15 -0.60 -0.04 7.13 6.48 1aweA15 TRP 137 HH2 -0.04 0.30 0.20 -0.04 7.19 7.61 1aweA15 TRP 137 HB2 -0.18 0.02 0.13 -0.04 3.23 3.16 1aweA15 MET 138 H 0.04 0.56 -0.07 -0.55 8.47 8.46 1aweA15 MET 138 HA 0.05 0.05 0.60 -0.75 4.52 4.46 1aweA15 MET 138 HB3 -0.10 -0.04 0.03 -0.04 2.03 1.88 1aweA15 MET 138 HG3 -0.03 0.02 0.32 -0.04 2.56 2.84 1aweA15 MET 138 HE3 0.01 -0.01 -0.28 -0.04 2.10 1.78 1aweA15 MET 138 HB2 -0.03 -0.01 0.00 -0.04 2.15 2.07 1aweA15 MET 138 HG2 -0.12 0.13 0.09 -0.04 2.63 2.69 1aweA15 ALA 139 H 0.03 0.75 -0.01 -0.55 8.40 8.62 1aweA15 ALA 139 HA 0.04 0.05 0.41 -0.75 4.34 4.09 1aweA15 ALA 139 HB3 0.03 -0.02 0.10 -0.04 1.41 1.47 1aweA15 ALA 140 H 0.05 0.32 -0.45 -0.55 8.40 7.77 1aweA15 ALA 140 HA 0.02 0.08 0.34 -0.75 4.34 4.03 1aweA15 ALA 140 HB3 0.02 0.03 0.05 -0.04 1.41 1.46 1aweA15 LEU 141 H 0.05 0.21 -0.63 -0.55 8.37 7.45 1aweA15 LEU 141 HA 0.05 0.03 0.48 -0.75 4.35 4.15 1aweA15 LEU 141 HB3 0.09 -0.06 -0.05 -0.04 1.64 1.57 1aweA15 LEU 141 HG 0.26 -0.06 -0.00 -0.04 1.64 1.80 1aweA15 LEU 141 HD13 0.13 0.01 -0.03 -0.04 0.93 1.00 1aweA15 LEU 141 HD23 0.22 -0.03 -0.13 -0.04 0.89 0.91 1aweA15 LEU 141 HB2 0.08 0.17 0.20 -0.04 1.64 2.05 1aweA15 ILE 142 H 0.02 0.79 -0.03 -0.55 8.25 8.49 1aweA15 ILE 142 HA -0.11 0.02 0.36 -0.75 4.18 3.70 1aweA15 ILE 142 HB 0.02 0.06 0.12 -0.04 1.89 2.05 1aweA15 ILE 142 HG13 -0.04 -0.03 -0.00 -0.04 1.21 1.10 1aweA15 ILE 142 HG23 -0.27 -0.01 -0.00 -0.04 0.93 0.61 1aweA15 ILE 142 HD13 -0.12 -0.02 0.01 -0.04 0.88 0.72 1aweA15 ILE 142 HG12 -0.02 0.10 0.10 -0.04 1.49 1.64 1aweA15 SER 143 H 0.06 0.20 -0.81 -0.55 8.46 7.36 1aweA15 SER 143 HA 0.27 0.06 0.42 -0.75 4.49 4.47 1aweA15 SER 143 HB3 0.04 -0.03 -0.07 -0.04 3.93 3.83 1aweA15 SER 143 HB2 0.05 0.06 0.17 -0.04 3.95 4.19 1aweA15 LEU 144 H 0.02 0.34 -0.13 -0.55 8.37 8.05 1aweA15 LEU 144 HA 0.01 0.04 0.43 -0.75 4.35 4.07 1aweA15 LEU 144 HB3 -0.09 0.16 0.06 -0.04 1.64 1.74 1aweA15 LEU 144 HG -0.04 0.13 0.05 -0.04 1.64 1.74 1aweA15 LEU 144 HD13 -0.19 -0.04 -0.00 -0.04 0.93 0.66 1aweA15 LEU 144 HD23 -0.04 0.01 -0.08 -0.04 0.89 0.74 1aweA15 LEU 144 HB2 -0.06 0.03 0.25 -0.04 1.64 1.82 1aweA15 GLN 145 H -0.01 0.39 0.02 -0.55 8.47 8.33 1aweA15 GLN 145 HA -0.00 0.13 0.20 -0.75 4.36 3.93 1aweA15 GLN 145 HB3 -0.02 -0.09 0.13 -0.04 2.02 1.99 1aweA15 GLN 145 HG3 -0.26 0.21 -0.21 -0.04 2.39 2.10 1aweA15 GLN 145 HE21 -0.65 0.07 -0.32 -0.04 6.97 6.02 1aweA15 GLN 145 HE22 -0.21 -0.05 -0.09 -0.04 7.69 7.29 1aweA15 GLN 145 HB2 -0.03 0.09 0.21 -0.04 2.15 2.38 1aweA15 GLN 145 HG2 -0.18 -0.12 -0.03 -0.04 2.40 2.03 1aweA15 TYR 146 H 0.10 0.09 -1.21 -0.55 8.29 6.72 1aweA15 TYR 146 HA 0.00 0.02 0.53 -0.75 4.56 4.36 1aweA15 TYR 146 HB3 -0.00 -0.10 -0.02 -0.04 2.98 2.82 1aweA15 TYR 146 HD2 0.00 -0.05 -0.05 -0.04 7.15 7.02 1aweA15 TYR 146 HE2 0.00 -0.05 -0.03 -0.04 6.85 6.73 1aweA15 TYR 146 HB2 -0.00 0.18 0.21 -0.04 3.06 3.40 1aweA15 ARG 147 H 0.10 0.52 -0.04 -0.55 8.46 8.49 1aweA15 ARG 147 HA 0.05 -0.10 0.54 -0.75 4.34 4.08 1aweA15 ARG 147 HB3 0.02 -0.02 0.25 -0.04 1.80 2.01 1aweA15 ARG 147 HG3 0.02 -0.08 0.01 -0.04 1.67 1.57 1aweA15 ARG 147 HD3 0.01 -0.02 0.00 -0.04 3.22 3.18 1aweA15 ARG 147 HB2 0.04 0.10 0.21 -0.04 1.90 2.21 1aweA15 ARG 147 HG2 0.01 0.04 0.05 -0.04 1.67 1.74 1aweA15 ARG 147 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.15 1aweA15 SER 148 H 0.07 0.46 -0.54 -0.55 8.46 7.90 1aweA15 SER 148 HA 0.03 0.12 0.74 -0.75 4.49 4.62 1aweA15 SER 148 HB3 0.03 -0.06 0.19 -0.04 3.93 4.05 1aweA15 SER 148 HB2 0.03 0.09 -0.21 -0.04 3.95 3.82 1aweA15 THR 149 H 0.04 -0.10 0.16 -0.55 8.28 7.83 1aweA15 THR 149 HA 0.03 0.09 0.45 -0.75 4.39 4.19 1aweA15 THR 149 HB 0.05 0.14 -0.44 -0.04 4.32 4.02 1aweA15 THR 149 HG23 0.06 -0.02 -0.09 -0.04 1.22 1.13 1aweA15 LEU 150 H 0.05 0.32 0.28 -0.55 8.37 8.48 1aweA15 LEU 150 HA 0.01 0.16 0.58 -0.75 4.35 4.35 1aweA15 LEU 150 HB3 0.01 0.04 0.15 -0.04 1.64 1.81 1aweA15 LEU 150 HG 0.02 -0.10 -0.06 -0.04 1.64 1.45 1aweA15 LEU 150 HD13 -0.05 -0.01 -0.07 -0.04 0.93 0.77 1aweA15 LEU 150 HD23 -0.02 -0.01 -0.14 -0.04 0.89 0.68 1aweA15 LEU 150 HB2 -0.03 -0.00 0.17 -0.04 1.64 1.74 1aweA15 GLU 151 H 0.02 -0.10 -0.57 -0.55 8.60 7.40 1aweA15 GLU 151 HA 0.01 0.06 0.05 -0.75 4.29 3.65 1aweA15 GLU 151 HB3 -0.00 0.15 0.26 -0.04 1.99 2.36 1aweA15 GLU 151 HG3 0.00 -0.02 0.02 -0.04 2.34 2.30 1aweA15 GLU 151 HB2 0.00 0.03 -0.40 -0.04 2.09 1.68 1aweA15 GLU 151 HG2 0.00 -0.01 0.01 -0.04 2.34 2.31