============================================================================= 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 -12.047 3.908 -9.030 -99.200 -91.000 TRP6 11 1.020 -11.681 4.149 -6.724 -99.200 -91.000 PHE 23 1.000 -9.281 4.682 5.411 -99.200 -91.000 HIS 36 0.900 12.208 4.898 -7.935 -99.200 -91.000 HIS 39 0.900 -1.370 7.956 0.364 -99.200 -91.000 PHE 41 1.000 -5.756 5.758 1.205 -99.200 -91.000 PHE 43 1.000 -8.365 1.503 -1.474 -99.200 -91.000 HIS 54 0.900 5.411 14.240 -7.651 -99.200 -91.000 TYR 67 0.840 2.049 10.583 -6.071 -99.200 -91.000 PHE 73 1.000 -7.964 -7.424 -6.913 -99.200 -91.000 PHE 74 1.000 -1.355 -8.575 -3.209 -99.200 -91.000 TYR 89 0.840 19.882 -4.252 9.010 -99.200 -91.000 HIS 91 0.900 12.631 3.543 10.239 -99.200 -91.000 PHE 93 1.000 9.151 -1.565 7.446 -99.200 -91.000 PHE 105 1.000 4.850 -1.433 1.620 -99.200 -91.000 TRP 116 1.040 3.467 2.086 7.393 -99.200 -91.000 TRP6 116 1.020 5.336 2.748 6.136 -99.200 -91.000 TYR 125 0.840 -3.277 -11.311 13.625 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aweA4 MET 22 H -0.18 -0.09 0.02 -0.55 8.47 7.67 1aweA4 MET 22 HA -0.21 0.04 0.18 -0.75 4.52 3.78 1aweA4 MET 22 HB3 -0.14 -0.03 -0.03 -0.04 2.03 1.79 1aweA4 MET 22 HG3 -0.02 0.11 0.07 -0.04 2.56 2.68 1aweA4 MET 22 HE3 -0.02 0.03 0.02 -0.04 2.10 2.08 1aweA4 MET 22 HB2 -0.13 0.06 0.07 -0.04 2.15 2.10 1aweA4 MET 22 HG2 -0.28 -0.04 0.01 -0.04 2.63 2.29 1aweA4 ASN 23 H -0.12 0.22 0.11 -0.55 8.53 8.20 1aweA4 ASN 23 HA -0.15 0.21 0.55 -0.75 4.76 4.61 1aweA4 ASN 23 HB3 -0.09 0.09 0.10 -0.04 2.79 2.85 1aweA4 ASN 23 HD21 -0.05 0.11 -0.03 -0.04 7.03 7.03 1aweA4 ASN 23 HD22 -0.04 0.09 0.05 -0.04 7.74 7.80 1aweA4 ASN 23 HB2 -0.07 0.08 -0.01 -0.04 2.88 2.83 1aweA4 GLU 24 H -0.06 0.12 0.05 -0.55 8.60 8.16 1aweA4 GLU 24 HA -0.04 0.15 0.32 -0.75 4.29 3.97 1aweA4 GLU 24 HB3 -0.02 0.03 0.08 -0.04 1.99 2.04 1aweA4 GLU 24 HG3 0.08 0.07 -0.35 -0.04 2.34 2.10 1aweA4 GLU 24 HB2 -0.01 0.08 0.05 -0.04 2.09 2.18 1aweA4 GLU 24 HG2 0.00 -0.16 -0.00 -0.04 2.34 2.14 1aweA4 ILE 25 H -0.08 -0.13 -1.06 -0.55 8.25 6.43 1aweA4 ILE 25 HA 0.08 0.21 0.55 -0.75 4.18 4.26 1aweA4 ILE 25 HB -0.22 -0.17 -0.11 -0.04 1.89 1.35 1aweA4 ILE 25 HG13 -0.23 -0.04 -0.14 -0.04 1.21 0.76 1aweA4 ILE 25 HG23 0.11 0.06 -0.22 -0.04 0.93 0.83 1aweA4 ILE 25 HD13 -0.19 0.02 -0.09 -0.04 0.88 0.58 1aweA4 ILE 25 HG12 0.24 0.06 -0.08 -0.04 1.49 1.67 1aweA4 GLN 26 H -0.11 0.35 -0.15 -0.55 8.47 8.01 1aweA4 GLN 26 HA -0.09 -0.00 0.36 -0.75 4.36 3.87 1aweA4 GLN 26 HB3 -0.20 -0.01 0.02 -0.04 2.02 1.80 1aweA4 GLN 26 HG3 -0.39 -0.01 0.07 -0.04 2.39 2.03 1aweA4 GLN 26 HE21 -0.29 -0.03 0.01 -0.04 6.97 6.62 1aweA4 GLN 26 HE22 -0.34 0.02 0.01 -0.04 7.69 7.34 1aweA4 GLN 26 HB2 -0.17 0.11 0.27 -0.04 2.15 2.32 1aweA4 GLN 26 HG2 -0.56 -0.07 0.12 -0.04 2.40 1.85 1aweA4 LYS 27 H -0.05 0.27 -0.57 -0.55 8.42 7.51 1aweA4 LYS 27 HA -0.05 0.21 0.57 -0.75 4.32 4.30 1aweA4 LYS 27 HB3 -0.06 -0.10 0.18 -0.04 1.79 1.77 1aweA4 LYS 27 HG3 -0.06 -0.01 -0.02 -0.04 1.46 1.33 1aweA4 LYS 27 HD3 -0.07 0.11 -0.33 -0.04 1.68 1.35 1aweA4 LYS 27 HE3 -0.11 -0.01 -0.07 -0.04 2.99 2.76 1aweA4 LYS 27 HB2 -0.05 0.05 0.06 -0.04 1.87 1.89 1aweA4 LYS 27 HG2 -0.07 0.16 -0.02 -0.04 1.46 1.48 1aweA4 LYS 27 HD2 -0.06 -0.01 -0.05 -0.04 1.69 1.53 1aweA4 LYS 27 HE2 -0.11 0.06 -0.12 -0.04 2.99 2.78 1aweA4 ASN 28 H 0.02 0.61 -0.61 -0.55 8.53 8.01 1aweA4 ASN 28 HA -0.06 -0.04 0.70 -0.75 4.76 4.61 1aweA4 ASN 28 HB3 0.22 -0.06 0.12 -0.04 2.79 3.03 1aweA4 ASN 28 HD21 -0.14 0.49 0.32 -0.04 7.03 7.65 1aweA4 ASN 28 HD22 -0.25 -0.07 0.09 -0.04 7.74 7.47 1aweA4 ASN 28 HB2 0.07 0.15 0.00 -0.04 2.88 3.06 1aweA4 ILE 29 H 0.06 0.14 -0.08 -0.55 8.25 7.82 1aweA4 ILE 29 HA 0.14 0.09 0.81 -0.75 4.18 4.48 1aweA4 ILE 29 HB 0.22 -0.43 0.24 -0.04 1.89 1.87 1aweA4 ILE 29 HG13 0.09 0.05 0.14 -0.04 1.21 1.44 1aweA4 ILE 29 HG23 0.26 0.00 -0.17 -0.04 0.93 0.99 1aweA4 ILE 29 HD13 0.09 -0.06 -0.05 -0.04 0.88 0.82 1aweA4 ILE 29 HG12 0.23 -0.08 0.02 -0.04 1.49 1.62 1aweA4 ASP 30 H 0.14 -0.13 0.11 -0.55 8.40 7.97 1aweA4 ASP 30 HA 0.06 0.38 0.69 -0.75 4.63 5.00 1aweA4 ASP 30 HB3 0.06 -0.26 0.12 -0.04 2.70 2.58 1aweA4 ASP 30 HB2 0.05 0.34 0.25 -0.04 2.71 3.32 1aweA4 GLY 31 H 0.07 0.19 0.15 -0.55 8.43 8.29 1aweA4 GLY 31 HA2 0.09 0.24 0.74 -0.51 4.01 4.57 1aweA4 GLY 31 HA3 0.06 0.04 0.30 -0.51 4.01 3.90 1aweA4 TRP 32 H 0.23 -0.20 -0.26 -0.55 7.97 7.19 1aweA4 TRP 32 HA 0.01 -0.06 0.30 -0.75 4.62 4.12 1aweA4 TRP 32 HB3 0.00 0.10 -0.13 -0.04 3.23 3.17 1aweA4 TRP 32 HD1 0.00 0.34 0.04 -0.04 7.22 7.56 1aweA4 TRP 32 HE1 -0.00 0.09 -0.14 -0.04 10.20 10.10 1aweA4 TRP 32 HE3 0.02 -0.05 -0.03 -0.04 7.59 7.48 1aweA4 TRP 32 HZ2 -0.04 -0.23 0.02 -0.04 7.44 7.15 1aweA4 TRP 32 HZ3 -0.05 -0.03 -0.04 -0.04 7.13 6.97 1aweA4 TRP 32 HH2 -0.16 0.03 0.03 -0.04 7.19 7.04 1aweA4 TRP 32 HB2 -0.00 -0.01 0.04 -0.04 3.23 3.22 1aweA4 GLU 33 H 0.31 0.28 0.23 -0.55 8.60 8.88 1aweA4 GLU 33 HA -0.10 0.08 0.35 -0.75 4.29 3.87 1aweA4 GLU 33 HB3 -0.47 0.25 0.19 -0.04 1.99 1.91 1aweA4 GLU 33 HG3 -0.53 0.04 -0.29 -0.04 2.34 1.53 1aweA4 GLU 33 HB2 -0.26 -0.21 0.17 -0.04 2.09 1.74 1aweA4 GLU 33 HG2 -2.60 -0.08 -0.36 -0.04 2.34 -0.75 1aweA4 GLY 34 H -0.06 0.05 0.07 -0.55 8.43 7.95 1aweA4 GLY 34 HA2 0.06 0.04 0.32 -0.51 4.01 3.92 1aweA4 GLY 34 HA3 0.04 0.03 0.29 -0.51 4.01 3.86 1aweA4 LYS 35 H 0.08 0.08 0.15 -0.55 8.42 8.18 1aweA4 LYS 35 HA 0.12 0.09 0.40 -0.75 4.32 4.18 1aweA4 LYS 35 HB3 0.06 0.01 0.03 -0.04 1.79 1.85 1aweA4 LYS 35 HG3 0.04 0.00 0.06 -0.04 1.46 1.53 1aweA4 LYS 35 HD3 0.05 0.04 0.08 -0.04 1.68 1.80 1aweA4 LYS 35 HE3 0.01 -0.00 0.01 -0.04 2.99 2.97 1aweA4 LYS 35 HB2 0.06 -0.04 0.19 -0.04 1.87 2.04 1aweA4 LYS 35 HG2 0.06 0.00 0.11 -0.04 1.46 1.58 1aweA4 LYS 35 HD2 0.03 -0.02 0.02 -0.04 1.69 1.68 1aweA4 LYS 35 HE2 0.02 -0.01 0.03 -0.04 2.99 2.99 1aweA4 ASP 36 H 0.11 0.15 -0.08 -0.55 8.40 8.02 1aweA4 ASP 36 HA 0.26 0.25 0.88 -0.75 4.63 5.26 1aweA4 ASP 36 HB3 0.08 0.09 -0.10 -0.04 2.70 2.73 1aweA4 ASP 36 HB2 0.09 -0.12 -0.01 -0.04 2.71 2.62 1aweA4 ILE 37 H 0.23 -0.02 0.16 -0.55 8.25 8.07 1aweA4 ILE 37 HA 0.06 0.16 0.69 -0.75 4.18 4.34 1aweA4 ILE 37 HB -0.02 0.02 -0.05 -0.04 1.89 1.79 1aweA4 ILE 37 HG13 -0.12 -0.03 -0.18 -0.04 1.21 0.84 1aweA4 ILE 37 HG23 -0.03 0.08 -0.17 -0.04 0.93 0.77 1aweA4 ILE 37 HD13 0.02 0.00 0.10 -0.04 0.88 0.95 1aweA4 ILE 37 HG12 0.06 0.00 -0.98 -0.04 1.49 0.53 1aweA4 GLY 38 H 0.25 0.08 0.17 -0.55 8.43 8.38 1aweA4 GLY 38 HA2 0.05 0.22 0.10 -0.51 4.01 3.87 1aweA4 GLY 38 HA3 0.11 0.04 0.26 -0.51 4.01 3.91 1aweA4 GLN 39 H 0.08 -0.14 -0.83 -0.55 8.47 7.03 1aweA4 GLN 39 HA 0.03 0.15 0.50 -0.75 4.36 4.28 1aweA4 GLN 39 HB3 0.04 -0.03 -0.04 -0.04 2.02 1.95 1aweA4 GLN 39 HG3 0.04 0.05 -0.20 -0.04 2.39 2.24 1aweA4 GLN 39 HE21 0.04 0.02 -0.15 -0.04 6.97 6.84 1aweA4 GLN 39 HE22 0.03 0.02 -0.08 -0.04 7.69 7.61 1aweA4 GLN 39 HB2 0.03 0.06 -0.02 -0.04 2.15 2.18 1aweA4 GLN 39 HG2 0.06 -0.15 -0.20 -0.04 2.40 2.07 1aweA4 CYS 40 H 0.04 0.43 -0.04 -0.55 8.50 8.39 1aweA4 CYS 40 HA 0.02 0.17 0.78 -0.75 4.58 4.79 1aweA4 CYS 40 HB3 0.03 0.01 -0.02 -0.04 2.97 2.94 1aweA4 CYS 40 HB2 0.03 -0.08 0.04 -0.04 2.97 2.92 1aweA4 CYS 41 H 0.04 0.90 0.17 -0.55 8.50 9.06 1aweA4 CYS 41 HA 0.03 0.05 0.15 -0.75 4.58 4.05 1aweA4 CYS 41 HB3 0.04 -0.12 -0.04 -0.04 2.97 2.81 1aweA4 CYS 41 HB2 0.03 0.12 -0.46 -0.04 2.97 2.62 1aweA4 ASN 42 H 0.04 0.17 -0.11 -0.55 8.53 8.08 1aweA4 ASN 42 HA 0.12 -0.37 0.24 -0.75 4.76 4.00 1aweA4 ASN 42 HB3 -0.02 0.05 0.21 -0.04 2.79 3.00 1aweA4 ASN 42 HD21 -0.16 0.01 -0.09 -0.04 7.03 6.76 1aweA4 ASN 42 HD22 -0.13 0.05 -0.10 -0.04 7.74 7.52 1aweA4 ASN 42 HB2 0.01 0.11 -0.61 -0.04 2.88 2.36 1aweA4 GLU 43 H 0.02 0.03 -0.12 -0.55 8.60 7.98 1aweA4 GLU 43 HA -0.04 0.15 0.38 -0.75 4.29 4.03 1aweA4 GLU 43 HB3 0.03 -0.10 0.14 -0.04 1.99 2.03 1aweA4 GLU 43 HG3 0.03 0.04 0.01 -0.04 2.34 2.38 1aweA4 GLU 43 HB2 0.02 0.06 0.06 -0.04 2.09 2.18 1aweA4 GLU 43 HG2 0.08 0.00 -0.10 -0.04 2.34 2.29 1aweA4 PHE 44 H 0.04 0.02 -0.01 -0.55 8.34 7.85 1aweA4 PHE 44 HA 0.12 -0.00 0.32 -0.75 4.62 4.30 1aweA4 PHE 44 HB3 -0.04 -0.04 -0.57 -0.04 3.06 2.36 1aweA4 PHE 44 HD2 0.27 0.01 -0.23 -0.04 7.28 7.28 1aweA4 PHE 44 HE2 0.06 -0.15 -0.19 -0.04 7.38 7.06 1aweA4 PHE 44 HZ 0.07 -0.02 -0.06 -0.04 7.32 7.26 1aweA4 PHE 44 HB2 -0.08 0.12 0.22 -0.04 3.15 3.37 1aweA4 ILE 45 H 0.28 0.69 0.40 -0.55 8.25 9.06 1aweA4 ILE 45 HA -0.29 0.16 0.74 -0.75 4.18 4.03 1aweA4 ILE 45 HB 0.06 0.05 -0.12 -0.04 1.89 1.84 1aweA4 ILE 45 HG13 0.05 0.12 -0.76 -0.04 1.21 0.58 1aweA4 ILE 45 HG23 -0.05 0.02 -0.14 -0.04 0.93 0.72 1aweA4 ILE 45 HD13 -0.02 0.04 -0.06 -0.04 0.88 0.80 1aweA4 ILE 45 HG12 0.02 -0.31 -0.38 -0.04 1.49 0.77 1aweA4 MET 46 H 0.14 0.34 0.23 -0.55 8.47 8.63 1aweA4 MET 46 HA 0.18 0.19 0.76 -0.75 4.52 4.90 1aweA4 MET 46 HB3 -0.02 0.09 -0.16 -0.04 2.03 1.90 1aweA4 MET 46 HG3 -0.01 -0.14 0.13 -0.04 2.56 2.50 1aweA4 MET 46 HE3 -0.20 -0.06 -0.07 -0.04 2.10 1.73 1aweA4 MET 46 HB2 0.03 0.05 -0.01 -0.04 2.15 2.17 1aweA4 MET 46 HG2 -0.02 0.00 -0.05 -0.04 2.63 2.52 1aweA4 GLU 47 H 0.19 0.22 0.13 -0.55 8.60 8.59 1aweA4 GLU 47 HA -0.85 0.21 1.05 -0.75 4.29 3.95 1aweA4 GLU 47 HB3 -1.02 -0.01 -0.04 -0.04 1.99 0.88 1aweA4 GLU 47 HG3 -0.10 0.01 -0.07 -0.04 2.34 2.13 1aweA4 GLU 47 HB2 -1.12 0.06 0.04 -0.04 2.09 1.03 1aweA4 GLU 47 HG2 -0.05 -0.04 0.15 -0.04 2.34 2.36 1aweA4 GLY 48 H -0.66 0.66 0.23 -0.55 8.43 8.11 1aweA4 GLY 48 HA2 -0.04 0.06 0.46 -0.51 4.01 3.98 1aweA4 GLY 48 HA3 -0.19 0.01 0.26 -0.51 4.01 3.57 1aweA4 THR 49 H 0.08 0.18 0.17 -0.55 8.28 8.15 1aweA4 THR 49 HA -0.18 0.07 1.27 -0.75 4.39 4.79 1aweA4 THR 49 HB 0.11 0.01 0.11 -0.04 4.32 4.51 1aweA4 THR 49 HG23 0.15 0.04 -0.10 -0.04 1.22 1.28 1aweA4 LEU 50 H -0.40 0.32 0.40 -0.55 8.37 8.14 1aweA4 LEU 50 HA -0.24 0.24 1.04 -0.75 4.35 4.63 1aweA4 LEU 50 HB3 -0.65 -0.09 0.04 -0.04 1.64 0.91 1aweA4 LEU 50 HG -5.32 0.04 -0.25 -0.04 1.64 -3.93 1aweA4 LEU 50 HD13 -1.46 -0.02 -0.23 -0.04 0.93 -0.82 1aweA4 LEU 50 HD23 -1.86 -0.01 -0.12 -0.04 0.89 -1.14 1aweA4 LEU 50 HB2 -1.02 0.02 0.07 -0.04 1.64 0.66 1aweA4 THR 51 H 0.32 0.32 0.41 -0.55 8.28 8.78 1aweA4 THR 51 HA 0.12 0.09 1.12 -0.75 4.39 4.96 1aweA4 THR 51 HB 0.17 0.13 0.24 -0.04 4.32 4.83 1aweA4 THR 51 HG23 0.10 0.04 -0.18 -0.04 1.22 1.14 1aweA4 ARG 52 H 0.12 0.56 0.28 -0.55 8.46 8.87 1aweA4 ARG 52 HA 0.10 0.44 0.90 -0.75 4.34 5.03 1aweA4 ARG 52 HB3 0.05 -0.01 -0.03 -0.04 1.80 1.77 1aweA4 ARG 52 HG3 0.13 0.10 0.35 -0.04 1.67 2.21 1aweA4 ARG 52 HD3 0.04 -0.14 -0.16 -0.04 3.22 2.92 1aweA4 ARG 52 HB2 0.01 0.00 -0.02 -0.04 1.90 1.85 1aweA4 ARG 52 HG2 0.08 0.05 -0.07 -0.04 1.67 1.69 1aweA4 ARG 52 HD2 0.12 -0.07 -0.07 -0.04 3.22 3.17 1aweA4 VAL 53 H 0.07 0.73 0.21 -0.55 8.24 8.70 1aweA4 VAL 53 HA 0.05 0.01 0.72 -0.75 4.13 4.15 1aweA4 VAL 53 HB 0.03 0.09 0.12 -0.04 2.12 2.32 1aweA4 VAL 53 HG13 -0.01 -0.01 0.04 -0.04 0.97 0.95 1aweA4 VAL 53 HG23 0.03 -0.01 -0.09 -0.04 0.95 0.84 1aweA4 GLY 54 H 0.05 0.15 0.01 -0.55 8.43 8.09 1aweA4 GLY 54 HA2 0.00 0.18 0.55 -0.51 4.01 4.23 1aweA4 GLY 54 HA3 -0.00 0.04 0.25 -0.51 4.01 3.79 1aweA4 ALA 55 H 0.07 -0.11 0.22 -0.55 8.40 8.03 1aweA4 ALA 55 HA 0.06 0.09 0.34 -0.75 4.34 4.08 1aweA4 ALA 55 HB3 0.05 0.04 -0.01 -0.04 1.41 1.45 1aweA4 LYS 56 H 0.14 -0.05 0.28 -0.55 8.42 8.24 1aweA4 LYS 56 HA 0.06 -0.00 0.44 -0.75 4.32 4.06 1aweA4 LYS 56 HB3 -0.03 0.13 0.59 -0.04 1.79 2.44 1aweA4 LYS 56 HG3 0.01 -0.05 0.03 -0.04 1.46 1.41 1aweA4 LYS 56 HD3 -0.03 0.00 0.05 -0.04 1.68 1.65 1aweA4 LYS 56 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.95 1aweA4 LYS 56 HB2 0.03 -0.02 -0.21 -0.04 1.87 1.63 1aweA4 LYS 56 HG2 -0.04 -0.01 0.01 -0.04 1.46 1.37 1aweA4 LYS 56 HD2 -0.00 0.03 0.04 -0.04 1.69 1.72 1aweA4 LYS 56 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 1aweA4 HIS 57 H 0.15 0.35 0.35 -0.55 8.41 8.71 1aweA4 HIS 57 HA 0.03 0.19 0.76 -0.75 4.63 4.85 1aweA4 HIS 57 HB3 0.01 0.09 0.09 -0.04 3.20 3.35 1aweA4 HIS 57 HD2 0.02 -0.03 0.01 -0.04 6.97 6.93 1aweA4 HIS 57 HE1 0.01 0.03 -0.13 -0.04 7.75 7.62 1aweA4 HIS 57 HB2 0.02 -0.09 -0.02 -0.04 3.26 3.13 1aweA4 GLU 58 H 0.07 0.47 0.38 -0.55 8.60 8.97 1aweA4 GLU 58 HA 0.07 0.04 1.18 -0.75 4.29 4.83 1aweA4 GLU 58 HB3 0.04 -0.02 -0.03 -0.04 1.99 1.94 1aweA4 GLU 58 HG3 -0.05 -0.06 -0.08 -0.04 2.34 2.11 1aweA4 GLU 58 HB2 0.02 -0.05 0.09 -0.04 2.09 2.11 1aweA4 GLU 58 HG2 0.01 0.21 0.25 -0.04 2.34 2.77 1aweA4 ARG 59 H -0.01 0.38 0.27 -0.55 8.46 8.55 1aweA4 ARG 59 HA -0.18 0.03 0.75 -0.75 4.34 4.18 1aweA4 ARG 59 HB3 -0.03 -0.09 0.20 -0.04 1.80 1.84 1aweA4 ARG 59 HG3 0.05 0.16 0.08 -0.04 1.67 1.93 1aweA4 ARG 59 HD3 0.05 0.00 -0.24 -0.04 3.22 2.99 1aweA4 ARG 59 HB2 -0.02 0.01 -0.09 -0.04 1.90 1.75 1aweA4 ARG 59 HG2 0.05 -0.15 -0.37 -0.04 1.67 1.16 1aweA4 ARG 59 HD2 0.14 -0.08 -0.19 -0.04 3.22 3.06 1aweA4 HIS 60 H -0.05 0.32 0.21 -0.55 8.41 8.34 1aweA4 HIS 60 HA -0.09 0.00 0.95 -0.75 4.63 4.73 1aweA4 HIS 60 HB3 0.07 0.02 0.23 -0.04 3.20 3.48 1aweA4 HIS 60 HD2 0.39 -0.02 -0.04 -0.04 6.97 7.24 1aweA4 HIS 60 HE1 -0.14 -0.09 -0.12 -0.04 7.75 7.35 1aweA4 HIS 60 HB2 0.01 -0.02 0.09 -0.04 3.26 3.30 1aweA4 ILE 61 H -0.36 0.02 0.49 -0.55 8.25 7.85 1aweA4 ILE 61 HA -0.18 -0.02 0.60 -0.75 4.18 3.83 1aweA4 ILE 61 HB -0.64 0.01 0.03 -0.04 1.89 1.25 1aweA4 ILE 61 HG13 -0.93 -0.05 -0.01 -0.04 1.21 0.18 1aweA4 ILE 61 HG23 -0.29 -0.01 -0.00 -0.04 0.93 0.59 1aweA4 ILE 61 HD13 0.05 -0.00 -0.15 -0.04 0.88 0.74 1aweA4 ILE 61 HG12 -0.48 -0.13 0.20 -0.04 1.49 1.04 1aweA4 PHE 62 H -0.12 0.44 0.28 -0.55 8.34 8.38 1aweA4 PHE 62 HA -0.07 0.12 0.70 -0.75 4.62 4.62 1aweA4 PHE 62 HB3 0.08 -0.05 0.13 -0.04 3.06 3.18 1aweA4 PHE 62 HD2 0.35 0.06 -0.16 -0.04 7.28 7.48 1aweA4 PHE 62 HE2 -0.01 -0.01 -0.13 -0.04 7.38 7.18 1aweA4 PHE 62 HZ -0.22 -0.03 -0.07 -0.04 7.32 6.96 1aweA4 PHE 62 HB2 -0.10 0.07 -0.36 -0.04 3.15 2.72 1aweA4 LEU 63 H 0.03 0.34 0.25 -0.55 8.37 8.45 1aweA4 LEU 63 HA -0.14 -0.07 0.84 -0.75 4.35 4.23 1aweA4 LEU 63 HB3 -0.00 0.05 0.19 -0.04 1.64 1.83 1aweA4 LEU 63 HG 0.06 -0.04 -0.41 -0.04 1.64 1.20 1aweA4 LEU 63 HD13 -0.01 0.01 0.00 -0.04 0.93 0.90 1aweA4 LEU 63 HD23 0.00 0.01 -0.12 -0.04 0.89 0.75 1aweA4 LEU 63 HB2 -0.04 -0.01 0.11 -0.04 1.64 1.66 1aweA4 PHE 64 H -0.04 0.33 0.10 -0.55 8.34 8.18 1aweA4 PHE 64 HA 0.11 -0.03 0.82 -0.75 4.62 4.78 1aweA4 PHE 64 HB3 0.01 -0.21 -0.18 -0.04 3.06 2.63 1aweA4 PHE 64 HD2 0.04 -0.11 -0.50 -0.04 7.28 6.67 1aweA4 PHE 64 HE2 -0.18 -0.06 -0.10 -0.04 7.38 7.01 1aweA4 PHE 64 HZ -0.17 -0.06 -0.06 -0.04 7.32 7.00 1aweA4 PHE 64 HB2 -0.06 0.16 0.19 -0.04 3.15 3.39 1aweA4 ASP 65 H 0.12 0.04 -0.02 -0.55 8.40 7.99 1aweA4 ASP 65 HA 0.04 0.21 0.32 -0.75 4.63 4.45 1aweA4 ASP 65 HB3 0.02 0.16 0.14 -0.04 2.70 2.97 1aweA4 ASP 65 HB2 0.03 -0.20 0.06 -0.04 2.71 2.55 1aweA4 GLY 66 H 0.14 -0.20 -0.85 -0.55 8.43 6.98 1aweA4 GLY 66 HA2 0.05 0.33 0.84 -0.51 4.01 4.72 1aweA4 GLY 66 HA3 0.06 -0.03 0.19 -0.51 4.01 3.73 1aweA4 LEU 67 H 0.07 -0.04 -0.05 -0.55 8.37 7.81 1aweA4 LEU 67 HA -0.09 -0.08 0.47 -0.75 4.35 3.89 1aweA4 LEU 67 HB3 -0.14 0.04 -0.54 -0.04 1.64 0.96 1aweA4 LEU 67 HG -0.52 -0.03 -0.38 -0.04 1.64 0.67 1aweA4 LEU 67 HD13 -1.17 0.02 -0.33 -0.04 0.93 -0.60 1aweA4 LEU 67 HD23 -0.88 0.02 -0.12 -0.04 0.89 -0.13 1aweA4 LEU 67 HB2 -0.23 -0.00 0.17 -0.04 1.64 1.53 1aweA4 MET 68 H -0.23 -0.04 0.36 -0.55 8.47 8.01 1aweA4 MET 68 HA -0.25 -0.14 0.76 -0.75 4.52 4.14 1aweA4 MET 68 HB3 -0.17 0.23 0.27 -0.04 2.03 2.32 1aweA4 MET 68 HG3 -0.01 -0.01 0.02 -0.04 2.56 2.51 1aweA4 MET 68 HE3 0.05 0.03 -0.24 -0.04 2.10 1.90 1aweA4 MET 68 HB2 -0.05 -0.07 0.19 -0.04 2.15 2.18 1aweA4 MET 68 HG2 -0.13 0.02 0.04 -0.04 2.63 2.52 1aweA4 ILE 69 H -0.42 0.35 0.28 -0.55 8.25 7.90 1aweA4 ILE 69 HA -0.32 0.12 0.79 -0.75 4.18 4.01 1aweA4 ILE 69 HB -0.48 0.05 0.13 -0.04 1.89 1.54 1aweA4 ILE 69 HG13 -0.22 -0.04 -0.03 -0.04 1.21 0.88 1aweA4 ILE 69 HG23 -1.47 0.05 0.07 -0.04 0.93 -0.45 1aweA4 ILE 69 HD13 -0.15 -0.01 -0.26 -0.04 0.88 0.43 1aweA4 ILE 69 HG12 -0.18 -0.09 0.17 -0.04 1.49 1.34 1aweA4 CYS 70 H -0.13 0.37 0.25 -0.55 8.50 8.44 1aweA4 CYS 70 HA -0.06 0.15 0.82 -0.75 4.58 4.75 1aweA4 CYS 70 HB3 -0.00 -0.04 -0.20 -0.04 2.97 2.68 1aweA4 CYS 70 HB2 0.01 0.05 -0.14 -0.04 2.97 2.84 1aweA4 CYS 71 H 0.03 0.41 0.03 -0.55 8.50 8.42 1aweA4 CYS 71 HA 0.06 0.35 0.83 -0.75 4.58 5.07 1aweA4 CYS 71 HB3 0.19 -0.01 0.04 -0.04 2.97 3.15 1aweA4 CYS 71 HB2 0.19 0.17 -0.11 -0.04 2.97 3.18 1aweA4 LYS 72 H 0.04 0.77 0.28 -0.55 8.42 8.96 1aweA4 LYS 72 HA -0.02 0.04 0.63 -0.75 4.32 4.22 1aweA4 LYS 72 HB3 0.04 0.01 0.18 -0.04 1.79 1.97 1aweA4 LYS 72 HG3 0.00 -0.04 -0.03 -0.04 1.46 1.35 1aweA4 LYS 72 HD3 0.01 0.03 -0.04 -0.04 1.68 1.64 1aweA4 LYS 72 HE3 -0.06 -0.01 -0.05 -0.04 2.99 2.82 1aweA4 LYS 72 HB2 0.01 0.05 0.11 -0.04 1.87 2.00 1aweA4 LYS 72 HG2 0.03 0.03 -0.13 -0.04 1.46 1.34 1aweA4 LYS 72 HD2 -0.01 0.00 -0.02 -0.04 1.69 1.62 1aweA4 LYS 72 HE2 -0.06 -0.02 -0.07 -0.04 2.99 2.79 1aweA4 SER 73 H -0.14 0.50 0.52 -0.55 8.46 8.79 1aweA4 SER 73 HA -0.22 0.18 1.01 -0.75 4.49 4.70 1aweA4 SER 73 HB3 -0.90 0.02 -0.03 -0.04 3.93 2.98 1aweA4 SER 73 HB2 -0.42 -0.05 -0.10 -0.04 3.95 3.33 1aweA4 ASN 74 H 0.11 0.26 -0.03 -0.55 8.53 8.33 1aweA4 ASN 74 HA 0.10 0.16 1.08 -0.75 4.76 5.34 1aweA4 ASN 74 HB3 0.21 0.03 0.14 -0.04 2.79 3.12 1aweA4 ASN 74 HD21 0.07 -0.03 -0.11 -0.04 7.03 6.92 1aweA4 ASN 74 HD22 0.10 0.05 -0.03 -0.04 7.74 7.83 1aweA4 ASN 74 HB2 0.14 0.04 0.22 -0.04 2.88 3.24 1aweA4 HIS 75 H 0.23 0.34 -0.03 -0.55 8.41 8.41 1aweA4 HIS 75 HA 0.05 0.07 0.37 -0.75 4.63 4.36 1aweA4 HIS 75 HB3 0.12 0.10 -0.44 -0.04 3.20 2.94 1aweA4 HIS 75 HD2 0.03 -0.02 -0.05 -0.04 6.97 6.89 1aweA4 HIS 75 HE1 0.15 -0.04 -0.10 -0.04 7.75 7.71 1aweA4 HIS 75 HB2 0.07 -0.00 0.10 -0.04 3.26 3.38 1aweA4 GLY 76 H -0.27 0.23 -0.01 -0.55 8.43 7.84 1aweA4 GLY 76 HA2 -0.23 0.06 0.41 -0.51 4.01 3.74 1aweA4 GLY 76 HA3 -0.08 0.02 0.40 -0.51 4.01 3.85 1aweA4 GLN 77 H -0.08 0.09 0.13 -0.55 8.47 8.06 1aweA4 GLN 77 HA -0.07 0.11 0.53 -0.75 4.36 4.17 1aweA4 GLN 77 HB3 -0.03 0.01 0.02 -0.04 2.02 1.99 1aweA4 GLN 77 HG3 -0.03 -0.01 0.03 -0.04 2.39 2.34 1aweA4 GLN 77 HE21 -0.02 -0.01 0.01 -0.04 6.97 6.91 1aweA4 GLN 77 HE22 -0.01 0.01 0.01 -0.04 7.69 7.65 1aweA4 GLN 77 HB2 -0.03 -0.03 0.17 -0.04 2.15 2.22 1aweA4 GLN 77 HG2 -0.03 0.01 0.06 -0.04 2.40 2.40 1aweA4 PRO 78 HA -0.02 0.08 0.56 -0.51 4.44 4.55 1aweA4 PRO 78 HB3 0.01 0.06 0.11 -0.04 2.02 2.16 1aweA4 PRO 78 HG3 0.01 0.09 0.07 -0.04 2.03 2.17 1aweA4 PRO 78 HD3 -0.03 0.13 0.21 -0.04 3.65 3.92 1aweA4 PRO 78 HB2 0.04 0.07 0.02 -0.04 2.28 2.37 1aweA4 PRO 78 HG2 0.04 0.07 0.06 -0.04 2.03 2.16 1aweA4 PRO 78 HD2 -0.06 -0.21 0.16 -0.04 3.68 3.53 1aweA4 ARG 79 H 0.02 -0.01 0.22 -0.55 8.46 8.14 1aweA4 ARG 79 HA 0.13 0.07 0.27 -0.75 4.34 4.05 1aweA4 ARG 79 HB3 0.15 0.17 0.37 -0.04 1.80 2.45 1aweA4 ARG 79 HG3 -0.01 -0.20 -0.44 -0.04 1.67 0.98 1aweA4 ARG 79 HD3 -0.02 0.05 -0.08 -0.04 3.22 3.13 1aweA4 ARG 79 HB2 0.10 -0.09 0.07 -0.04 1.90 1.93 1aweA4 ARG 79 HG2 -0.10 0.33 -0.55 -0.04 1.67 1.30 1aweA4 ARG 79 HD2 0.03 -0.06 -0.08 -0.04 3.22 3.07 1aweA4 LEU 80 H 0.01 0.02 0.19 -0.55 8.37 8.05 1aweA4 LEU 80 HA 0.01 0.10 0.39 -0.75 4.35 4.09 1aweA4 LEU 80 HB3 0.00 0.06 0.04 -0.04 1.64 1.70 1aweA4 LEU 80 HG -0.00 -0.03 0.10 -0.04 1.64 1.67 1aweA4 LEU 80 HD13 -0.00 0.01 0.04 -0.04 0.93 0.94 1aweA4 LEU 80 HD23 -0.00 0.02 0.03 -0.04 0.89 0.89 1aweA4 LEU 80 HB2 0.01 -0.01 0.16 -0.04 1.64 1.75 1aweA4 PRO 81 HA 0.01 0.15 0.44 -0.51 4.44 4.54 1aweA4 PRO 81 HB3 0.01 0.02 0.08 -0.04 2.02 2.09 1aweA4 PRO 81 HG3 0.02 0.04 0.04 -0.04 2.03 2.09 1aweA4 PRO 81 HD3 0.02 0.07 0.16 -0.04 3.65 3.86 1aweA4 PRO 81 HB2 0.02 0.08 0.04 -0.04 2.28 2.38 1aweA4 PRO 81 HG2 0.03 0.06 -0.05 -0.04 2.03 2.03 1aweA4 PRO 81 HD2 0.03 -0.24 -0.10 -0.04 3.68 3.33 1aweA4 GLY 82 H 0.03 0.34 -1.02 -0.55 8.43 7.24 1aweA4 GLY 82 HA2 0.01 0.11 0.49 -0.51 4.01 4.12 1aweA4 GLY 82 HA3 0.02 -0.09 0.31 -0.51 4.01 3.75 1aweA4 ALA 83 H 0.00 0.07 0.08 -0.55 8.40 8.00 1aweA4 ALA 83 HA -0.01 -0.11 0.36 -0.75 4.34 3.82 1aweA4 ALA 83 HB3 -0.00 0.04 -0.08 -0.04 1.41 1.32 1aweA4 SER 84 H -0.04 0.00 -0.14 -0.55 8.46 7.74 1aweA4 SER 84 HA -0.02 0.01 0.37 -0.75 4.49 4.10 1aweA4 SER 84 HB3 -0.03 0.03 -0.08 -0.04 3.93 3.82 1aweA4 SER 84 HB2 -0.02 0.16 -0.58 -0.04 3.95 3.47 1aweA4 ASN 85 H -0.04 0.09 0.05 -0.55 8.53 8.09 1aweA4 ASN 85 HA -0.06 -0.07 0.39 -0.75 4.76 4.27 1aweA4 ASN 85 HB3 -0.05 -0.02 0.03 -0.04 2.79 2.71 1aweA4 ASN 85 HD21 -0.03 0.05 0.03 -0.04 7.03 7.03 1aweA4 ASN 85 HD22 -0.03 0.01 0.02 -0.04 7.74 7.70 1aweA4 ASN 85 HB2 -0.04 0.07 0.07 -0.04 2.88 2.93 1aweA4 ALA 86 H -0.09 0.23 0.14 -0.55 8.40 8.12 1aweA4 ALA 86 HA -0.06 -0.22 -0.54 -0.75 4.34 2.76 1aweA4 ALA 86 HB3 0.00 -0.03 -0.09 -0.04 1.41 1.25 1aweA4 GLU 87 H -0.23 -0.05 0.10 -0.55 8.60 7.87 1aweA4 GLU 87 HA -0.15 0.09 0.29 -0.75 4.29 3.77 1aweA4 GLU 87 HB3 -0.46 -0.01 0.02 -0.04 1.99 1.49 1aweA4 GLU 87 HG3 -0.24 -0.01 0.10 -0.04 2.34 2.14 1aweA4 GLU 87 HB2 -0.88 -0.07 0.08 -0.04 2.09 1.18 1aweA4 GLU 87 HG2 -0.14 0.01 0.01 -0.04 2.34 2.18 1aweA4 TYR 88 H -0.39 -0.14 -0.41 -0.55 8.29 6.80 1aweA4 TYR 88 HA -0.05 0.11 0.61 -0.75 4.56 4.48 1aweA4 TYR 88 HB3 0.02 -0.04 -0.22 -0.04 2.98 2.70 1aweA4 TYR 88 HD2 -0.05 0.10 -0.02 -0.04 7.15 7.14 1aweA4 TYR 88 HE2 -0.19 -0.01 -0.07 -0.04 6.85 6.54 1aweA4 TYR 88 HB2 0.02 0.18 -0.15 -0.04 3.06 3.07 1aweA4 ARG 89 H 0.16 0.14 0.16 -0.55 8.46 8.36 1aweA4 ARG 89 HA 0.08 0.36 0.73 -0.75 4.34 4.75 1aweA4 ARG 89 HB3 0.06 -0.09 0.14 -0.04 1.80 1.87 1aweA4 ARG 89 HG3 0.04 -0.02 -0.08 -0.04 1.67 1.58 1aweA4 ARG 89 HD3 0.03 0.06 -0.01 -0.04 3.22 3.26 1aweA4 ARG 89 HB2 0.05 0.15 -0.04 -0.04 1.90 2.02 1aweA4 ARG 89 HG2 0.03 -0.07 -0.23 -0.04 1.67 1.36 1aweA4 ARG 89 HD2 0.03 -0.03 -0.00 -0.04 3.22 3.17 1aweA4 LEU 90 H 0.08 -0.02 -0.17 -0.55 8.37 7.72 1aweA4 LEU 90 HA 0.05 0.09 0.45 -0.75 4.35 4.19 1aweA4 LEU 90 HB3 0.12 -0.18 0.19 -0.04 1.64 1.74 1aweA4 LEU 90 HG 0.08 -0.02 0.01 -0.04 1.64 1.67 1aweA4 LEU 90 HD13 0.04 -0.03 0.01 -0.04 0.93 0.90 1aweA4 LEU 90 HD23 -0.12 0.02 -0.31 -0.04 0.89 0.43 1aweA4 LEU 90 HB2 0.06 0.06 0.02 -0.04 1.64 1.74 1aweA4 LYS 91 H -0.05 0.33 0.35 -0.55 8.42 8.50 1aweA4 LYS 91 HA -0.05 0.20 0.97 -0.75 4.32 4.69 1aweA4 LYS 91 HB3 -0.04 -0.03 -0.02 -0.04 1.79 1.66 1aweA4 LYS 91 HG3 -0.00 0.06 -0.12 -0.04 1.46 1.36 1aweA4 LYS 91 HD3 -0.00 -0.04 -0.04 -0.04 1.68 1.55 1aweA4 LYS 91 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 1aweA4 LYS 91 HB2 -0.03 0.16 0.16 -0.04 1.87 2.12 1aweA4 LYS 91 HG2 -0.01 0.05 0.02 -0.04 1.46 1.48 1aweA4 LYS 91 HD2 -0.00 -0.02 -0.05 -0.04 1.69 1.58 1aweA4 LYS 91 HE2 -0.00 0.02 0.03 -0.04 2.99 3.00 1aweA4 GLU 92 H -0.09 0.20 0.16 -0.55 8.60 8.32 1aweA4 GLU 92 HA -0.39 0.18 0.90 -0.75 4.29 4.22 1aweA4 GLU 92 HB3 -0.13 -0.03 0.04 -0.04 1.99 1.82 1aweA4 GLU 92 HG3 -0.52 0.02 0.00 -0.04 2.34 1.80 1aweA4 GLU 92 HB2 -0.09 0.03 0.14 -0.04 2.09 2.13 1aweA4 GLU 92 HG2 -0.32 -0.02 -0.01 -0.04 2.34 1.95 1aweA4 LYS 93 H -0.56 0.70 0.28 -0.55 8.42 8.29 1aweA4 LYS 93 HA -0.90 0.19 0.87 -0.75 4.32 3.73 1aweA4 LYS 93 HB3 -0.01 -0.06 -0.06 -0.04 1.79 1.62 1aweA4 LYS 93 HG3 -0.12 -0.11 -0.42 -0.04 1.46 0.78 1aweA4 LYS 93 HD3 0.32 -0.06 -0.18 -0.04 1.68 1.72 1aweA4 LYS 93 HE3 0.04 0.01 -0.19 -0.04 2.99 2.81 1aweA4 LYS 93 HB2 -0.28 -0.16 -0.28 -0.04 1.87 1.12 1aweA4 LYS 93 HG2 -0.14 -0.00 -0.99 -0.04 1.46 0.29 1aweA4 LYS 93 HD2 0.07 -0.03 -0.24 -0.04 1.69 1.45 1aweA4 LYS 93 HE2 0.21 0.12 -0.11 -0.04 2.99 3.18 1aweA4 PHE 94 H -0.60 0.27 -0.12 -0.55 8.34 7.33 1aweA4 PHE 94 HA -0.33 -0.03 0.55 -0.75 4.62 4.06 1aweA4 PHE 94 HB3 -0.13 0.06 0.19 -0.04 3.06 3.15 1aweA4 PHE 94 HD2 -0.14 0.03 0.02 -0.04 7.28 7.15 1aweA4 PHE 94 HE2 -0.10 0.03 -0.03 -0.04 7.38 7.25 1aweA4 PHE 94 HZ -0.11 0.02 -0.03 -0.04 7.32 7.16 1aweA4 PHE 94 HB2 -0.24 0.04 0.18 -0.04 3.15 3.09 1aweA4 PHE 95 H -0.27 0.30 0.50 -0.55 8.34 8.31 1aweA4 PHE 95 HA 0.05 0.29 0.91 -0.75 4.62 5.12 1aweA4 PHE 95 HB3 0.01 0.04 0.27 -0.04 3.06 3.35 1aweA4 PHE 95 HD2 0.01 0.17 -0.19 -0.04 7.28 7.23 1aweA4 PHE 95 HE2 0.01 0.09 -0.09 -0.04 7.38 7.34 1aweA4 PHE 95 HZ 0.00 0.13 -0.04 -0.04 7.32 7.37 1aweA4 PHE 95 HB2 -0.00 -0.02 -0.03 -0.04 3.15 3.06 1aweA4 MET 96 H -0.01 -0.07 0.30 -0.55 8.47 8.14 1aweA4 MET 96 HA 0.05 0.05 0.32 -0.75 4.52 4.19 1aweA4 MET 96 HB3 -0.03 -0.33 0.15 -0.04 2.03 1.78 1aweA4 MET 96 HG3 0.05 -0.02 -0.33 -0.04 2.56 2.21 1aweA4 MET 96 HE3 0.05 0.03 -0.16 -0.04 2.10 1.98 1aweA4 MET 96 HB2 0.02 0.14 0.00 -0.04 2.15 2.27 1aweA4 MET 96 HG2 0.03 0.07 -0.92 -0.04 2.63 1.77 1aweA4 ARG 97 H 0.10 -0.06 -0.77 -0.55 8.46 7.17 1aweA4 ARG 97 HA 0.06 0.20 0.55 -0.75 4.34 4.39 1aweA4 ARG 97 HB3 0.08 0.02 -0.11 -0.04 1.80 1.74 1aweA4 ARG 97 HG3 0.05 0.07 0.11 -0.04 1.67 1.86 1aweA4 ARG 97 HD3 0.04 -0.04 -0.03 -0.04 3.22 3.15 1aweA4 ARG 97 HB2 0.07 -0.05 -0.06 -0.04 1.90 1.82 1aweA4 ARG 97 HG2 0.04 0.00 -0.03 -0.04 1.67 1.65 1aweA4 ARG 97 HD2 0.04 0.03 -0.01 -0.04 3.22 3.24 1aweA4 LYS 98 H 0.11 0.66 -0.21 -0.55 8.42 8.43 1aweA4 LYS 98 HA 0.07 0.02 0.40 -0.75 4.32 4.05 1aweA4 LYS 98 HB3 0.07 -0.13 0.01 -0.04 1.79 1.69 1aweA4 LYS 98 HG3 0.04 0.04 0.10 -0.04 1.46 1.61 1aweA4 LYS 98 HD3 0.04 -0.03 -0.10 -0.04 1.68 1.55 1aweA4 LYS 98 HE3 0.04 0.09 0.10 -0.04 2.99 3.18 1aweA4 LYS 98 HB2 0.06 0.17 -0.35 -0.04 1.87 1.71 1aweA4 LYS 98 HG2 0.05 0.07 0.25 -0.04 1.46 1.79 1aweA4 LYS 98 HD2 0.03 -0.06 -0.03 -0.04 1.69 1.59 1aweA4 LYS 98 HE2 0.04 0.13 0.14 -0.04 2.99 3.26 1aweA4 VAL 99 H 0.06 0.27 0.27 -0.55 8.24 8.29 1aweA4 VAL 99 HA 0.01 -0.19 0.87 -0.75 4.13 4.06 1aweA4 VAL 99 HB 0.04 -0.12 0.12 -0.04 2.12 2.12 1aweA4 VAL 99 HG13 0.13 0.00 -0.28 -0.04 0.97 0.79 1aweA4 VAL 99 HG23 0.03 -0.03 -0.13 -0.04 0.95 0.78 1aweA4 GLN 100 H -0.02 0.15 0.10 -0.55 8.47 8.16 1aweA4 GLN 100 HA 0.01 0.06 0.56 -0.75 4.36 4.25 1aweA4 GLN 100 HB3 -0.01 -0.05 0.05 -0.04 2.02 1.98 1aweA4 GLN 100 HG3 0.02 0.22 0.11 -0.04 2.39 2.69 1aweA4 GLN 100 HE21 0.02 0.01 -0.01 -0.04 6.97 6.95 1aweA4 GLN 100 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.62 1aweA4 GLN 100 HB2 -0.02 -0.02 -0.23 -0.04 2.15 1.84 1aweA4 GLN 100 HG2 0.02 -0.03 0.09 -0.04 2.40 2.44 1aweA4 ILE 101 H 0.00 0.16 0.06 -0.55 8.25 7.92 1aweA4 ILE 101 HA 0.02 -0.05 0.74 -0.75 4.18 4.13 1aweA4 ILE 101 HB 0.03 -0.03 0.04 -0.04 1.89 1.89 1aweA4 ILE 101 HG13 -0.02 0.04 -0.24 -0.04 1.21 0.95 1aweA4 ILE 101 HG23 -0.02 -0.00 0.11 -0.04 0.93 0.98 1aweA4 ILE 101 HD13 -0.04 -0.01 -0.23 -0.04 0.88 0.56 1aweA4 ILE 101 HG12 -0.06 -0.02 -0.11 -0.04 1.49 1.26 1aweA4 ASN 102 H 0.03 0.32 0.24 -0.55 8.53 8.58 1aweA4 ASN 102 HA 0.03 0.19 0.95 -0.75 4.76 5.18 1aweA4 ASN 102 HB3 0.05 0.09 0.30 -0.04 2.79 3.19 1aweA4 ASN 102 HD21 0.02 0.03 -0.04 -0.04 7.03 6.99 1aweA4 ASN 102 HD22 0.02 -0.00 -0.03 -0.04 7.74 7.69 1aweA4 ASN 102 HB2 0.02 0.02 -0.10 -0.04 2.88 2.78 1aweA4 ASP 103 H 0.02 0.20 -0.11 -0.55 8.40 7.96 1aweA4 ASP 103 HA 0.23 -0.04 0.34 -0.75 4.63 4.41 1aweA4 ASP 103 HB3 -0.12 -0.03 0.02 -0.04 2.70 2.53 1aweA4 ASP 103 HB2 0.18 -0.02 0.04 -0.04 2.71 2.88 1aweA4 LYS 104 H 0.20 0.29 0.51 -0.55 8.42 8.87 1aweA4 LYS 104 HA 0.12 0.19 0.82 -0.75 4.32 4.69 1aweA4 LYS 104 HB3 0.09 -0.01 0.24 -0.04 1.79 2.07 1aweA4 LYS 104 HG3 0.06 0.02 -0.02 -0.04 1.46 1.48 1aweA4 LYS 104 HD3 0.07 -0.02 0.02 -0.04 1.68 1.70 1aweA4 LYS 104 HE3 0.10 0.03 -0.03 -0.04 2.99 3.05 1aweA4 LYS 104 HB2 0.10 0.08 0.26 -0.04 1.87 2.26 1aweA4 LYS 104 HG2 0.07 0.03 -0.03 -0.04 1.46 1.49 1aweA4 LYS 104 HD2 0.05 0.01 -0.01 -0.04 1.69 1.71 1aweA4 LYS 104 HE2 0.11 -0.02 -0.06 -0.04 2.99 2.98 1aweA4 ASP 105 H 0.15 0.42 0.08 -0.55 8.40 8.49 1aweA4 ASP 105 HA 0.33 0.22 0.83 -0.75 4.63 5.26 1aweA4 ASP 105 HB3 0.06 -0.06 -0.11 -0.04 2.70 2.55 1aweA4 ASP 105 HB2 0.12 0.11 -0.19 -0.04 2.71 2.71 1aweA4 ASP 106 H 0.07 0.04 0.13 -0.55 8.40 8.09 1aweA4 ASP 106 HA -0.18 0.25 0.68 -0.75 4.63 4.63 1aweA4 ASP 106 HB3 -0.68 -0.09 0.08 -0.04 2.70 1.98 1aweA4 ASP 106 HB2 -1.40 0.03 -0.15 -0.04 2.71 1.14 1aweA4 THR 107 H -0.12 0.03 0.00 -0.55 8.28 7.65 1aweA4 THR 107 HA -0.11 0.22 -0.02 -0.75 4.39 3.73 1aweA4 THR 107 HB -0.23 0.12 0.03 -0.04 4.32 4.19 1aweA4 THR 107 HG23 -0.86 0.01 0.04 -0.04 1.22 0.37 1aweA4 ASN 108 H -0.14 -0.06 -0.02 -0.55 8.53 7.77 1aweA4 ASN 108 HA -0.07 -0.02 0.38 -0.75 4.76 4.30 1aweA4 ASN 108 HB3 -0.09 0.01 -0.01 -0.04 2.79 2.66 1aweA4 ASN 108 HD21 -0.06 0.00 0.03 -0.04 7.03 6.97 1aweA4 ASN 108 HD22 -0.04 -0.02 0.04 -0.04 7.74 7.67 1aweA4 ASN 108 HB2 -0.11 -0.04 0.16 -0.04 2.88 2.85 1aweA4 GLU 109 H -0.24 0.55 -0.75 -0.55 8.60 7.61 1aweA4 GLU 109 HA -0.06 0.19 1.00 -0.75 4.29 4.67 1aweA4 GLU 109 HB3 -0.66 -0.12 -0.06 -0.04 1.99 1.10 1aweA4 GLU 109 HG3 0.02 0.04 0.11 -0.04 2.34 2.48 1aweA4 GLU 109 HB2 -0.21 -0.02 -0.05 -0.04 2.09 1.77 1aweA4 GLU 109 HG2 0.01 -0.06 -0.10 -0.04 2.34 2.15 1aweA4 TYR 110 H -0.15 -0.28 -0.63 -0.55 8.29 6.68 1aweA4 TYR 110 HA -0.03 0.25 0.82 -0.75 4.56 4.84 1aweA4 TYR 110 HB3 -0.05 -0.09 0.16 -0.04 2.98 2.96 1aweA4 TYR 110 HD2 -0.03 0.05 -0.26 -0.04 7.15 6.88 1aweA4 TYR 110 HE2 -0.01 0.07 -0.15 -0.04 6.85 6.72 1aweA4 TYR 110 HB2 -0.07 -0.31 -0.03 -0.04 3.06 2.61 1aweA4 LYS 111 H 0.09 0.05 0.10 -0.55 8.42 8.11 1aweA4 LYS 111 HA 0.04 0.24 0.61 -0.75 4.32 4.46 1aweA4 LYS 111 HB3 0.02 -0.09 0.19 -0.04 1.79 1.86 1aweA4 LYS 111 HG3 0.06 0.05 -0.09 -0.04 1.46 1.44 1aweA4 LYS 111 HD3 0.03 0.00 -0.02 -0.04 1.68 1.65 1aweA4 LYS 111 HE3 0.08 0.01 -0.14 -0.04 2.99 2.90 1aweA4 LYS 111 HB2 0.03 0.08 0.08 -0.04 1.87 2.02 1aweA4 LYS 111 HG2 0.03 0.01 -0.00 -0.04 1.46 1.45 1aweA4 LYS 111 HD2 0.04 0.05 0.01 -0.04 1.69 1.75 1aweA4 LYS 111 HE2 0.05 -0.00 -0.09 -0.04 2.99 2.91 1aweA4 HIS 112 H 0.02 0.12 0.01 -0.55 8.41 8.01 1aweA4 HIS 112 HA -0.13 -0.05 0.42 -0.75 4.63 4.12 1aweA4 HIS 112 HB3 -0.09 0.09 0.22 -0.04 3.20 3.38 1aweA4 HIS 112 HD2 -0.27 -0.16 -0.19 -0.04 6.97 6.31 1aweA4 HIS 112 HE1 -0.06 -0.01 -0.15 -0.04 7.75 7.49 1aweA4 HIS 112 HB2 -0.05 0.10 -0.38 -0.04 3.26 2.89 1aweA4 ALA 113 H -0.20 0.24 0.22 -0.55 8.40 8.11 1aweA4 ALA 113 HA -0.68 0.10 0.85 -0.75 4.34 3.85 1aweA4 ALA 113 HB3 -0.05 0.02 -0.07 -0.04 1.41 1.28 1aweA4 PHE 114 H 0.05 0.63 0.29 -0.55 8.34 8.76 1aweA4 PHE 114 HA 0.09 0.31 0.73 -0.75 4.62 5.00 1aweA4 PHE 114 HB3 0.11 -0.08 -0.02 -0.04 3.06 3.02 1aweA4 PHE 114 HD2 0.22 0.02 -0.16 -0.04 7.28 7.32 1aweA4 PHE 114 HE2 0.39 -0.04 -0.28 -0.04 7.38 7.41 1aweA4 PHE 114 HZ -0.16 -0.09 -0.13 -0.04 7.32 6.90 1aweA4 PHE 114 HB2 0.14 0.08 -0.18 -0.04 3.15 3.15 1aweA4 GLU 115 H 0.20 0.19 0.38 -0.55 8.60 8.82 1aweA4 GLU 115 HA 0.07 0.36 1.19 -0.75 4.29 5.15 1aweA4 GLU 115 HB3 0.02 0.06 0.19 -0.04 1.99 2.22 1aweA4 GLU 115 HG3 0.08 -0.01 0.26 -0.04 2.34 2.63 1aweA4 GLU 115 HB2 0.04 0.02 0.18 -0.04 2.09 2.28 1aweA4 GLU 115 HG2 0.07 -0.10 0.04 -0.04 2.34 2.31 1aweA4 ILE 116 H -0.03 0.55 0.35 -0.55 8.25 8.57 1aweA4 ILE 116 HA 0.02 -0.01 0.95 -0.75 4.18 4.38 1aweA4 ILE 116 HB -0.18 -0.04 -0.07 -0.04 1.89 1.56 1aweA4 ILE 116 HG13 -0.38 -0.01 -0.16 -0.04 1.21 0.62 1aweA4 ILE 116 HG23 0.06 0.00 -0.09 -0.04 0.93 0.86 1aweA4 ILE 116 HD13 0.28 0.01 -0.33 -0.04 0.88 0.80 1aweA4 ILE 116 HG12 -0.02 0.08 -0.24 -0.04 1.49 1.27 1aweA4 ILE 117 H -0.04 0.15 0.04 -0.55 8.25 7.85 1aweA4 ILE 117 HA -0.11 0.33 0.84 -0.75 4.18 4.48 1aweA4 ILE 117 HB -0.03 0.17 0.11 -0.04 1.89 2.09 1aweA4 ILE 117 HG13 -0.02 -0.16 -0.79 -0.04 1.21 0.19 1aweA4 ILE 117 HG23 -0.06 -0.00 -0.17 -0.04 0.93 0.65 1aweA4 ILE 117 HD13 -0.02 -0.02 -0.09 -0.04 0.88 0.71 1aweA4 ILE 117 HG12 -0.05 0.09 0.16 -0.04 1.49 1.64 1aweA4 LEU 118 H -0.26 0.22 -0.07 -0.55 8.37 7.72 1aweA4 LEU 118 HA -0.20 0.02 0.76 -0.75 4.35 4.17 1aweA4 LEU 118 HB3 -1.22 0.05 0.08 -0.04 1.64 0.50 1aweA4 LEU 118 HG -0.31 -0.08 -0.20 -0.04 1.64 1.01 1aweA4 LEU 118 HD13 -0.44 0.02 -0.16 -0.04 0.93 0.32 1aweA4 LEU 118 HD23 0.09 0.00 -0.14 -0.04 0.89 0.80 1aweA4 LEU 118 HB2 -1.28 -0.05 -0.01 -0.04 1.64 0.26 1aweA4 LYS 119 H -0.07 0.36 0.25 -0.55 8.42 8.40 1aweA4 LYS 119 HA -0.04 0.12 0.24 -0.75 4.32 3.89 1aweA4 LYS 119 HB3 0.08 0.11 0.13 -0.04 1.79 2.08 1aweA4 LYS 119 HG3 0.03 0.04 -0.02 -0.04 1.46 1.48 1aweA4 LYS 119 HD3 0.11 -0.03 -0.12 -0.04 1.68 1.60 1aweA4 LYS 119 HE3 0.03 0.02 -0.07 -0.04 2.99 2.93 1aweA4 LYS 119 HB2 0.03 -0.08 -0.27 -0.04 1.87 1.51 1aweA4 LYS 119 HG2 0.02 0.01 0.02 -0.04 1.46 1.46 1aweA4 LYS 119 HD2 0.07 0.02 -0.08 -0.04 1.69 1.65 1aweA4 LYS 119 HE2 0.04 -0.01 -0.22 -0.04 2.99 2.76 1aweA4 ASP 120 H -0.26 -0.05 -0.50 -0.55 8.40 7.04 1aweA4 ASP 120 HA 0.04 0.10 0.28 -0.75 4.63 4.29 1aweA4 ASP 120 HB3 -0.19 -0.05 -0.15 -0.04 2.70 2.27 1aweA4 ASP 120 HB2 -0.24 -0.09 -0.01 -0.04 2.71 2.34 1aweA4 GLU 121 H -0.15 0.78 -0.59 -0.55 8.60 8.09 1aweA4 GLU 121 HA -0.07 0.04 0.23 -0.75 4.29 3.73 1aweA4 GLU 121 HB3 -0.04 -0.01 0.37 -0.04 1.99 2.27 1aweA4 GLU 121 HG3 -0.03 -0.00 0.05 -0.04 2.34 2.31 1aweA4 GLU 121 HB2 -0.03 0.08 -0.30 -0.04 2.09 1.79 1aweA4 GLU 121 HG2 -0.03 -0.06 0.14 -0.04 2.34 2.35 1aweA4 ASN 122 H -0.22 -0.02 -0.04 -0.55 8.53 7.70 1aweA4 ASN 122 HA -0.09 0.29 0.82 -0.75 4.76 5.03 1aweA4 ASN 122 HB3 -0.22 -0.10 -0.07 -0.04 2.79 2.36 1aweA4 ASN 122 HD21 -0.04 -0.07 -0.03 -0.04 7.03 6.85 1aweA4 ASN 122 HD22 -0.02 0.03 0.01 -0.04 7.74 7.71 1aweA4 ASN 122 HB2 -0.19 -0.01 -0.08 -0.04 2.88 2.56 1aweA4 SER 123 H -0.10 0.28 0.20 -0.55 8.46 8.30 1aweA4 SER 123 HA -0.12 0.16 0.69 -0.75 4.49 4.47 1aweA4 SER 123 HB3 -0.06 -0.05 -0.03 -0.04 3.93 3.74 1aweA4 SER 123 HB2 -0.06 0.13 0.11 -0.04 3.95 4.09 1aweA4 VAL 124 H -0.12 0.35 0.30 -0.55 8.24 8.22 1aweA4 VAL 124 HA -0.16 0.23 0.67 -0.75 4.13 4.11 1aweA4 VAL 124 HB -0.64 -0.08 -0.09 -0.04 2.12 1.27 1aweA4 VAL 124 HG13 -0.39 0.03 -0.03 -0.04 0.97 0.54 1aweA4 VAL 124 HG23 -0.23 0.07 -0.52 -0.04 0.95 0.24 1aweA4 ILE 125 H -0.20 0.16 0.01 -0.55 8.25 7.67 1aweA4 ILE 125 HA 0.04 0.51 1.11 -0.75 4.18 5.08 1aweA4 ILE 125 HB -0.02 -0.11 0.02 -0.04 1.89 1.75 1aweA4 ILE 125 HG13 -0.03 0.15 -0.58 -0.04 1.21 0.70 1aweA4 ILE 125 HG23 0.03 0.00 0.05 -0.04 0.93 0.97 1aweA4 ILE 125 HD13 -0.03 -0.01 -0.15 -0.04 0.88 0.65 1aweA4 ILE 125 HG12 -0.01 0.05 -0.05 -0.04 1.49 1.45 1aweA4 PHE 126 H 0.25 0.15 0.06 -0.55 8.34 8.24 1aweA4 PHE 126 HA 0.17 0.28 0.55 -0.75 4.62 4.86 1aweA4 PHE 126 HB3 0.74 -0.04 -0.06 -0.04 3.06 3.66 1aweA4 PHE 126 HD2 0.02 0.05 -0.18 -0.04 7.28 7.13 1aweA4 PHE 126 HE2 -0.10 0.04 -0.14 -0.04 7.38 7.14 1aweA4 PHE 126 HZ -0.12 0.01 -0.13 -0.04 7.32 7.05 1aweA4 PHE 126 HB2 0.54 -0.02 0.00 -0.04 3.15 3.63 1aweA4 SER 127 H 0.60 -0.01 0.33 -0.55 8.46 8.83 1aweA4 SER 127 HA -0.09 0.06 1.07 -0.75 4.49 4.78 1aweA4 SER 127 HB3 0.10 -0.00 0.14 -0.04 3.93 4.12 1aweA4 SER 127 HB2 0.17 0.00 0.07 -0.04 3.95 4.15 1aweA4 ALA 128 H -0.12 0.10 0.02 -0.55 8.40 7.85 1aweA4 ALA 128 HA -0.34 0.24 0.91 -0.75 4.34 4.40 1aweA4 ALA 128 HB3 -1.30 -0.04 -0.00 -0.04 1.41 0.02 1aweA4 LYS 129 H -0.45 -0.13 0.26 -0.55 8.42 7.54 1aweA4 LYS 129 HA -0.70 0.29 0.90 -0.75 4.32 4.05 1aweA4 LYS 129 HB3 -0.13 -0.02 0.04 -0.04 1.79 1.63 1aweA4 LYS 129 HG3 -0.10 0.07 0.04 -0.04 1.46 1.42 1aweA4 LYS 129 HD3 -0.04 -0.01 -0.00 -0.04 1.68 1.59 1aweA4 LYS 129 HE3 -0.04 0.02 0.02 -0.04 2.99 2.95 1aweA4 LYS 129 HB2 -0.14 0.05 -0.09 -0.04 1.87 1.65 1aweA4 LYS 129 HG2 -0.14 -0.00 0.16 -0.04 1.46 1.43 1aweA4 LYS 129 HD2 -0.03 0.04 0.01 -0.04 1.69 1.67 1aweA4 LYS 129 HE2 -0.06 -0.07 -0.10 -0.04 2.99 2.71 1aweA4 SER 130 H -0.36 -0.12 0.24 -0.55 8.46 7.68 1aweA4 SER 130 HA -0.11 0.36 1.05 -0.75 4.49 5.04 1aweA4 SER 130 HB3 -0.13 -0.28 0.14 -0.04 3.93 3.62 1aweA4 SER 130 HB2 -0.13 0.05 0.19 -0.04 3.95 4.02 1aweA4 ALA 131 H -0.04 0.34 0.16 -0.55 8.40 8.32 1aweA4 ALA 131 HA 0.01 0.06 0.29 -0.75 4.34 3.94 1aweA4 ALA 131 HB3 -0.01 0.07 0.07 -0.04 1.41 1.50 1aweA4 GLU 132 H -0.09 -0.00 -0.61 -0.55 8.60 7.35 1aweA4 GLU 132 HA -0.06 0.18 0.52 -0.75 4.29 4.18 1aweA4 GLU 132 HB3 -0.05 0.06 -0.07 -0.04 1.99 1.89 1aweA4 GLU 132 HG3 -0.02 0.05 -0.00 -0.04 2.34 2.33 1aweA4 GLU 132 HB2 -0.05 -0.04 0.06 -0.04 2.09 2.02 1aweA4 GLU 132 HG2 -0.03 0.02 -0.01 -0.04 2.34 2.28 1aweA4 GLU 133 H -0.25 0.13 -0.01 -0.55 8.60 7.92 1aweA4 GLU 133 HA -0.22 0.12 0.38 -0.75 4.29 3.82 1aweA4 GLU 133 HB3 -1.37 0.06 0.06 -0.04 1.99 0.70 1aweA4 GLU 133 HG3 -0.10 0.03 0.16 -0.04 2.34 2.38 1aweA4 GLU 133 HB2 -0.97 -0.08 0.25 -0.04 2.09 1.25 1aweA4 GLU 133 HG2 -0.18 -0.08 0.20 -0.04 2.34 2.23 1aweA4 LYS 134 H -0.52 0.44 -0.11 -0.55 8.42 7.67 1aweA4 LYS 134 HA -0.42 0.02 0.29 -0.75 4.32 3.46 1aweA4 LYS 134 HB3 0.24 -0.05 -0.05 -0.04 1.79 1.89 1aweA4 LYS 134 HG3 -0.12 -0.04 -0.10 -0.04 1.46 1.15 1aweA4 LYS 134 HD3 0.05 -0.04 -0.14 -0.04 1.68 1.51 1aweA4 LYS 134 HE3 0.01 -0.07 0.11 -0.04 2.99 3.00 1aweA4 LYS 134 HB2 0.09 0.04 -0.09 -0.04 1.87 1.88 1aweA4 LYS 134 HG2 0.09 -0.03 -0.12 -0.04 1.46 1.36 1aweA4 LYS 134 HD2 -0.03 0.09 -0.01 -0.04 1.69 1.70 1aweA4 LYS 134 HE2 0.06 -0.04 -0.05 -0.04 2.99 2.93 1aweA4 ASN 135 H -0.14 0.35 -0.43 -0.55 8.53 7.77 1aweA4 ASN 135 HA -0.06 0.06 0.42 -0.75 4.76 4.43 1aweA4 ASN 135 HB3 -0.04 0.08 0.10 -0.04 2.79 2.89 1aweA4 ASN 135 HD21 -0.02 0.00 0.03 -0.04 7.03 6.99 1aweA4 ASN 135 HD22 -0.02 0.03 0.01 -0.04 7.74 7.72 1aweA4 ASN 135 HB2 -0.05 0.22 0.21 -0.04 2.88 3.21 1aweA4 ASN 136 H -0.06 0.82 -0.02 -0.55 8.53 8.72 1aweA4 ASN 136 HA 0.02 0.04 0.50 -0.75 4.76 4.57 1aweA4 ASN 136 HB3 0.19 -0.02 -0.06 -0.04 2.79 2.86 1aweA4 ASN 136 HD21 0.09 -0.01 -0.02 -0.04 7.03 7.04 1aweA4 ASN 136 HD22 0.04 0.03 -0.00 -0.04 7.74 7.77 1aweA4 ASN 136 HB2 0.03 0.20 0.10 -0.04 2.88 3.17 1aweA4 TRP 137 H 0.11 0.41 -0.41 -0.55 7.97 7.54 1aweA4 TRP 137 HA -0.15 0.05 0.48 -0.75 4.62 4.24 1aweA4 TRP 137 HB3 -0.26 -0.09 -0.09 -0.04 3.23 2.74 1aweA4 TRP 137 HD1 -0.11 -0.03 -0.27 -0.04 7.22 6.78 1aweA4 TRP 137 HE1 -0.09 -0.00 -0.04 -0.04 10.20 10.03 1aweA4 TRP 137 HE3 0.12 0.01 -0.21 -0.04 7.59 7.48 1aweA4 TRP 137 HZ2 -0.06 0.09 0.08 -0.04 7.44 7.52 1aweA4 TRP 137 HZ3 0.26 -0.19 -0.61 -0.04 7.13 6.55 1aweA4 TRP 137 HH2 0.00 0.35 0.30 -0.04 7.19 7.79 1aweA4 TRP 137 HB2 -0.24 0.03 0.10 -0.04 3.23 3.08 1aweA4 MET 138 H 0.00 0.57 -0.08 -0.55 8.47 8.42 1aweA4 MET 138 HA -0.02 0.05 0.63 -0.75 4.52 4.42 1aweA4 MET 138 HB3 -0.13 -0.07 0.02 -0.04 2.03 1.81 1aweA4 MET 138 HG3 -0.05 0.04 0.32 -0.04 2.56 2.82 1aweA4 MET 138 HE3 -0.05 0.00 0.03 -0.04 2.10 2.04 1aweA4 MET 138 HB2 -0.06 0.01 -0.01 -0.04 2.15 2.05 1aweA4 MET 138 HG2 -0.10 0.06 0.04 -0.04 2.63 2.60 1aweA4 ALA 139 H -0.03 0.75 0.02 -0.55 8.40 8.59 1aweA4 ALA 139 HA -0.12 0.06 0.40 -0.75 4.34 3.93 1aweA4 ALA 139 HB3 -0.05 -0.02 0.11 -0.04 1.41 1.41 1aweA4 ALA 140 H -0.01 0.35 -0.37 -0.55 8.40 7.83 1aweA4 ALA 140 HA -0.04 0.08 0.32 -0.75 4.34 3.95 1aweA4 ALA 140 HB3 -0.01 0.02 0.05 -0.04 1.41 1.42 1aweA4 LEU 141 H -0.02 0.25 -0.51 -0.55 8.37 7.54 1aweA4 LEU 141 HA 0.00 0.04 0.43 -0.75 4.35 4.07 1aweA4 LEU 141 HB3 0.01 -0.06 -0.05 -0.04 1.64 1.50 1aweA4 LEU 141 HG 0.05 -0.03 -0.02 -0.04 1.64 1.60 1aweA4 LEU 141 HD13 0.02 0.06 -0.03 -0.04 0.93 0.94 1aweA4 LEU 141 HD23 0.08 -0.03 -0.10 -0.04 0.89 0.80 1aweA4 LEU 141 HB2 0.00 0.22 0.16 -0.04 1.64 1.98 1aweA4 ILE 142 H -0.10 0.77 -0.14 -0.55 8.25 8.24 1aweA4 ILE 142 HA -0.11 -0.01 0.38 -0.75 4.18 3.69 1aweA4 ILE 142 HB -0.23 0.05 0.16 -0.04 1.89 1.84 1aweA4 ILE 142 HG13 -0.08 -0.03 -0.03 -0.04 1.21 1.03 1aweA4 ILE 142 HG23 -0.81 -0.01 -0.06 -0.04 0.93 0.01 1aweA4 ILE 142 HD13 0.00 -0.02 0.00 -0.04 0.88 0.82 1aweA4 ILE 142 HG12 -0.07 -0.01 0.06 -0.04 1.49 1.43 1aweA4 SER 143 H -0.14 0.28 -0.66 -0.55 8.46 7.39 1aweA4 SER 143 HA -0.19 0.05 0.42 -0.75 4.49 4.01 1aweA4 SER 143 HB3 -0.05 0.21 0.16 -0.04 3.93 4.21 1aweA4 SER 143 HB2 -0.09 0.00 0.03 -0.04 3.95 3.85 1aweA4 LEU 144 H -0.02 0.28 -0.19 -0.55 8.37 7.90 1aweA4 LEU 144 HA 0.04 0.11 0.52 -0.75 4.35 4.27 1aweA4 LEU 144 HB3 0.05 0.37 0.01 -0.04 1.64 2.03 1aweA4 LEU 144 HG 0.01 0.10 0.05 -0.04 1.64 1.76 1aweA4 LEU 144 HD13 0.03 -0.01 0.03 -0.04 0.93 0.94 1aweA4 LEU 144 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.80 1aweA4 LEU 144 HB2 0.03 -0.06 0.16 -0.04 1.64 1.73 1aweA4 GLN 145 H 0.05 0.46 0.05 -0.55 8.47 8.48 1aweA4 GLN 145 HA 0.08 0.03 0.32 -0.75 4.36 4.04 1aweA4 GLN 145 HB3 0.05 -0.11 0.13 -0.04 2.02 2.05 1aweA4 GLN 145 HG3 0.18 0.18 -0.25 -0.04 2.39 2.47 1aweA4 GLN 145 HE21 0.08 -0.03 0.03 -0.04 6.97 7.00 1aweA4 GLN 145 HE22 0.06 0.04 0.13 -0.04 7.69 7.88 1aweA4 GLN 145 HB2 0.07 0.19 0.28 -0.04 2.15 2.65 1aweA4 GLN 145 HG2 0.05 -0.15 -0.07 -0.04 2.40 2.19 1aweA4 TYR 146 H 0.20 0.10 -1.30 -0.55 8.29 6.74 1aweA4 TYR 146 HA 0.01 0.02 0.43 -0.75 4.56 4.26 1aweA4 TYR 146 HB3 0.01 -0.09 -0.05 -0.04 2.98 2.80 1aweA4 TYR 146 HD2 0.01 -0.06 -0.04 -0.04 7.15 7.02 1aweA4 TYR 146 HE2 0.01 -0.05 -0.02 -0.04 6.85 6.74 1aweA4 TYR 146 HB2 0.01 0.15 0.07 -0.04 3.06 3.24 1aweA4 ARG 147 H 0.12 0.92 -0.06 -0.55 8.46 8.89 1aweA4 ARG 147 HA 0.05 0.01 0.50 -0.75 4.34 4.14 1aweA4 ARG 147 HB3 0.05 0.04 0.08 -0.04 1.80 1.92 1aweA4 ARG 147 HG3 0.04 -0.08 0.04 -0.04 1.67 1.63 1aweA4 ARG 147 HD3 0.03 0.02 0.06 -0.04 3.22 3.29 1aweA4 ARG 147 HB2 0.07 0.06 0.20 -0.04 1.90 2.18 1aweA4 ARG 147 HG2 0.03 0.02 0.17 -0.04 1.67 1.85 1aweA4 ARG 147 HD2 0.03 -0.02 0.04 -0.04 3.22 3.23 1aweA4 SER 148 H 0.07 0.29 -0.83 -0.55 8.46 7.44 1aweA4 SER 148 HA 0.03 0.18 0.83 -0.75 4.49 4.78 1aweA4 SER 148 HB3 0.04 -0.05 0.26 -0.04 3.93 4.15 1aweA4 SER 148 HB2 0.06 -0.06 0.16 -0.04 3.95 4.07 1aweA4 THR 149 H 0.01 0.10 -0.50 -0.55 8.28 7.35 1aweA4 THR 149 HA -0.00 0.03 0.41 -0.75 4.39 4.07 1aweA4 THR 149 HB -0.01 -0.01 -0.32 -0.04 4.32 3.94 1aweA4 THR 149 HG23 -0.04 -0.03 -0.09 -0.04 1.22 1.01 1aweA4 LEU 150 H -0.02 0.34 0.16 -0.55 8.37 8.30 1aweA4 LEU 150 HA -0.03 0.22 0.88 -0.75 4.35 4.66 1aweA4 LEU 150 HB3 -0.12 -0.00 0.07 -0.04 1.64 1.55 1aweA4 LEU 150 HG -0.02 0.11 -0.10 -0.04 1.64 1.59 1aweA4 LEU 150 HD13 -0.02 -0.02 0.02 -0.04 0.93 0.87 1aweA4 LEU 150 HD23 -0.28 -0.07 0.05 -0.04 0.89 0.55 1aweA4 LEU 150 HB2 -0.07 -0.08 0.19 -0.04 1.64 1.63 1aweA4 GLU 151 H -0.02 0.09 0.07 -0.55 8.60 8.20 1aweA4 GLU 151 HA 0.00 0.01 0.22 -0.75 4.29 3.77 1aweA4 GLU 151 HB3 0.02 0.04 0.11 -0.04 1.99 2.12 1aweA4 GLU 151 HG3 0.04 0.01 -0.04 -0.04 2.34 2.31 1aweA4 GLU 151 HB2 0.02 0.06 -0.32 -0.04 2.09 1.81 1aweA4 GLU 151 HG2 0.01 -0.03 0.06 -0.04 2.34 2.34