============================================================================= 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 -10.808 2.633 -10.691 -99.200 -91.000 TRP6 11 1.020 -11.031 3.264 -8.440 -99.200 -91.000 PHE 23 1.000 -10.375 5.752 5.271 -99.200 -91.000 HIS 36 0.900 11.502 8.519 -5.987 -99.200 -91.000 HIS 39 0.900 0.983 8.962 -0.194 -99.200 -91.000 PHE 41 1.000 -5.501 6.092 0.525 -99.200 -91.000 PHE 43 1.000 -8.521 1.427 -1.842 -99.200 -91.000 HIS 54 0.900 9.733 10.580 -12.417 -99.200 -91.000 TYR 67 0.840 1.403 10.062 -3.902 -99.200 -91.000 PHE 73 1.000 -5.291 -10.201 -6.900 -99.200 -91.000 PHE 74 1.000 -1.605 -8.486 -3.583 -99.200 -91.000 TYR 89 0.840 20.062 -4.169 7.841 -99.200 -91.000 HIS 91 0.900 12.811 3.414 10.085 -99.200 -91.000 PHE 93 1.000 8.696 -1.978 7.450 -99.200 -91.000 PHE 105 1.000 4.839 -1.493 1.623 -99.200 -91.000 TRP 116 1.040 3.282 2.225 7.560 -99.200 -91.000 TRP6 116 1.020 5.163 2.934 6.346 -99.200 -91.000 TYR 125 0.840 -3.240 -11.815 13.540 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aweA12 MET 22 H -0.08 0.12 0.07 -0.55 8.47 8.04 1aweA12 MET 22 HA -0.35 -0.01 0.11 -0.75 4.52 3.51 1aweA12 MET 22 HB3 -3.20 0.05 -0.03 -0.04 2.03 -1.18 1aweA12 MET 22 HG3 -0.49 -0.07 0.02 -0.04 2.56 1.98 1aweA12 MET 22 HE3 -0.17 0.02 -0.01 -0.04 2.10 1.89 1aweA12 MET 22 HB2 -1.12 0.04 -0.06 -0.04 2.15 0.97 1aweA12 MET 22 HG2 -0.79 0.09 -0.06 -0.04 2.63 1.83 1aweA12 ASN 23 H -0.16 0.25 0.12 -0.55 8.53 8.19 1aweA12 ASN 23 HA -0.13 0.18 0.45 -0.75 4.76 4.51 1aweA12 ASN 23 HB3 -0.09 0.07 0.11 -0.04 2.79 2.83 1aweA12 ASN 23 HD21 -0.03 0.08 -0.20 -0.04 7.03 6.84 1aweA12 ASN 23 HD22 -0.02 0.04 -0.00 -0.04 7.74 7.71 1aweA12 ASN 23 HB2 -0.06 0.09 0.01 -0.04 2.88 2.88 1aweA12 GLU 24 H -0.03 0.03 -0.11 -0.55 8.60 7.94 1aweA12 GLU 24 HA -0.01 0.27 0.72 -0.75 4.29 4.53 1aweA12 GLU 24 HB3 0.01 0.06 0.02 -0.04 1.99 2.04 1aweA12 GLU 24 HG3 0.04 -0.05 -0.13 -0.04 2.34 2.16 1aweA12 GLU 24 HB2 0.03 0.08 0.08 -0.04 2.09 2.24 1aweA12 GLU 24 HG2 0.00 -0.08 0.03 -0.04 2.34 2.25 1aweA12 ILE 25 H -0.00 -0.08 -0.70 -0.55 8.25 6.92 1aweA12 ILE 25 HA 0.13 0.30 0.73 -0.75 4.18 4.58 1aweA12 ILE 25 HB 0.27 -0.14 -0.06 -0.04 1.89 1.91 1aweA12 ILE 25 HG13 0.18 -0.06 -0.43 -0.04 1.21 0.86 1aweA12 ILE 25 HG23 0.57 0.02 -0.16 -0.04 0.93 1.31 1aweA12 ILE 25 HD13 0.20 0.00 -0.09 -0.04 0.88 0.94 1aweA12 ILE 25 HG12 0.38 0.11 -0.10 -0.04 1.49 1.83 1aweA12 GLN 26 H -0.05 0.46 -0.08 -0.55 8.47 8.26 1aweA12 GLN 26 HA 0.04 -0.05 0.35 -0.75 4.36 3.94 1aweA12 GLN 26 HB3 -0.06 0.01 -0.06 -0.04 2.02 1.87 1aweA12 GLN 26 HG3 -0.29 -0.08 -0.18 -0.04 2.39 1.80 1aweA12 GLN 26 HE21 -0.04 -0.04 -0.02 -0.04 6.97 6.83 1aweA12 GLN 26 HE22 -0.05 0.06 -0.04 -0.04 7.69 7.62 1aweA12 GLN 26 HB2 -0.10 0.04 0.22 -0.04 2.15 2.27 1aweA12 GLN 26 HG2 -0.18 -0.12 0.02 -0.04 2.40 2.08 1aweA12 LYS 27 H -0.02 0.14 -0.55 -0.55 8.42 7.44 1aweA12 LYS 27 HA -0.05 0.10 0.57 -0.75 4.32 4.19 1aweA12 LYS 27 HB3 -0.07 -0.02 0.20 -0.04 1.79 1.86 1aweA12 LYS 27 HG3 -0.06 -0.07 0.04 -0.04 1.46 1.34 1aweA12 LYS 27 HD3 -0.04 0.01 -0.54 -0.04 1.68 1.08 1aweA12 LYS 27 HE3 -0.04 -0.01 -0.02 -0.04 2.99 2.88 1aweA12 LYS 27 HB2 -0.04 0.06 0.02 -0.04 1.87 1.87 1aweA12 LYS 27 HG2 -0.04 0.05 0.01 -0.04 1.46 1.43 1aweA12 LYS 27 HD2 -0.04 0.08 -0.11 -0.04 1.69 1.57 1aweA12 LYS 27 HE2 -0.05 -0.03 -0.06 -0.04 2.99 2.80 1aweA12 ASN 28 H 0.00 0.24 -0.61 -0.55 8.53 7.61 1aweA12 ASN 28 HA -0.16 -0.14 0.33 -0.75 4.76 4.03 1aweA12 ASN 28 HB3 -0.04 0.02 -0.05 -0.04 2.79 2.68 1aweA12 ASN 28 HD21 -0.10 -0.00 0.14 -0.04 7.03 7.03 1aweA12 ASN 28 HD22 -0.08 -0.05 -0.00 -0.04 7.74 7.57 1aweA12 ASN 28 HB2 -0.10 0.14 -0.33 -0.04 2.88 2.55 1aweA12 ILE 29 H 0.04 0.11 0.13 -0.55 8.25 7.97 1aweA12 ILE 29 HA 0.11 0.14 0.96 -0.75 4.18 4.64 1aweA12 ILE 29 HB 0.25 -0.46 0.27 -0.04 1.89 1.91 1aweA12 ILE 29 HG13 0.13 0.08 0.18 -0.04 1.21 1.57 1aweA12 ILE 29 HG23 0.33 0.04 -0.11 -0.04 0.93 1.15 1aweA12 ILE 29 HD13 0.12 -0.00 -0.00 -0.04 0.88 0.95 1aweA12 ILE 29 HG12 0.34 -0.09 -0.12 -0.04 1.49 1.58 1aweA12 ASP 30 H 0.16 -0.12 0.12 -0.55 8.40 8.02 1aweA12 ASP 30 HA 0.05 0.29 0.53 -0.75 4.63 4.75 1aweA12 ASP 30 HB3 0.06 0.00 0.17 -0.04 2.70 2.88 1aweA12 ASP 30 HB2 0.06 -0.32 -0.07 -0.04 2.71 2.35 1aweA12 GLY 31 H 0.08 0.16 0.15 -0.55 8.43 8.27 1aweA12 GLY 31 HA2 0.10 0.28 0.73 -0.51 4.01 4.61 1aweA12 GLY 31 HA3 0.08 0.07 0.31 -0.51 4.01 3.95 1aweA12 TRP 32 H 0.24 -0.19 -0.22 -0.55 7.97 7.25 1aweA12 TRP 32 HA 0.05 -0.11 0.31 -0.75 4.62 4.12 1aweA12 TRP 32 HB3 0.03 0.16 -0.18 -0.04 3.23 3.19 1aweA12 TRP 32 HD1 0.03 0.12 -0.00 -0.04 7.22 7.32 1aweA12 TRP 32 HE1 0.04 0.01 -0.24 -0.04 10.20 9.96 1aweA12 TRP 32 HE3 0.09 -0.00 -0.07 -0.04 7.59 7.56 1aweA12 TRP 32 HZ2 0.05 -0.03 -0.67 -0.04 7.44 6.76 1aweA12 TRP 32 HZ3 0.16 -0.02 -0.08 -0.04 7.13 7.15 1aweA12 TRP 32 HH2 0.07 0.02 0.02 -0.04 7.19 7.26 1aweA12 TRP 32 HB2 0.04 -0.02 -0.01 -0.04 3.23 3.20 1aweA12 GLU 33 H -0.09 -0.04 -0.20 -0.55 8.60 7.72 1aweA12 GLU 33 HA -0.08 0.32 0.57 -0.75 4.29 4.35 1aweA12 GLU 33 HB3 -0.09 -0.07 -0.00 -0.04 1.99 1.79 1aweA12 GLU 33 HG3 -0.02 0.14 0.08 -0.04 2.34 2.49 1aweA12 GLU 33 HB2 -0.05 -0.12 -0.05 -0.04 2.09 1.83 1aweA12 GLU 33 HG2 -0.01 -0.02 0.05 -0.04 2.34 2.33 1aweA12 GLY 34 H -0.79 -0.15 -0.49 -0.55 8.43 6.45 1aweA12 GLY 34 HA2 -0.39 -0.05 0.22 -0.51 4.01 3.29 1aweA12 GLY 34 HA3 -0.99 0.03 0.19 -0.51 4.01 2.72 1aweA12 LYS 35 H -0.17 0.02 0.13 -0.55 8.42 7.84 1aweA12 LYS 35 HA -0.09 0.24 0.66 -0.75 4.32 4.38 1aweA12 LYS 35 HB3 -0.02 0.02 -0.04 -0.04 1.79 1.70 1aweA12 LYS 35 HG3 -0.09 -0.04 0.01 -0.04 1.46 1.30 1aweA12 LYS 35 HD3 -0.05 0.01 0.05 -0.04 1.68 1.65 1aweA12 LYS 35 HE3 -0.19 -0.02 0.02 -0.04 2.99 2.76 1aweA12 LYS 35 HB2 -0.05 -0.08 0.10 -0.04 1.87 1.80 1aweA12 LYS 35 HG2 -0.11 0.08 0.02 -0.04 1.46 1.41 1aweA12 LYS 35 HD2 -0.05 0.00 0.00 -0.04 1.69 1.61 1aweA12 LYS 35 HE2 -0.12 0.02 0.02 -0.04 2.99 2.88 1aweA12 ASP 36 H -0.02 0.16 0.06 -0.55 8.40 8.06 1aweA12 ASP 36 HA 0.25 0.20 0.32 -0.75 4.63 4.64 1aweA12 ASP 36 HB3 0.09 0.23 0.04 -0.04 2.70 3.03 1aweA12 ASP 36 HB2 0.13 -0.27 0.04 -0.04 2.71 2.57 1aweA12 ILE 37 H 0.23 0.14 0.05 -0.55 8.25 8.11 1aweA12 ILE 37 HA 0.57 0.17 0.56 -0.75 4.18 4.72 1aweA12 ILE 37 HB 0.09 -0.04 0.20 -0.04 1.89 2.11 1aweA12 ILE 37 HG13 0.22 -0.05 0.00 -0.04 1.21 1.35 1aweA12 ILE 37 HG23 0.00 0.06 0.09 -0.04 0.93 1.03 1aweA12 ILE 37 HD13 0.01 0.03 0.02 -0.04 0.88 0.90 1aweA12 ILE 37 HG12 -0.08 0.04 0.00 -0.04 1.49 1.41 1aweA12 GLY 38 H 0.07 0.17 0.08 -0.55 8.43 8.20 1aweA12 GLY 38 HA2 0.03 0.36 0.44 -0.51 4.01 4.33 1aweA12 GLY 38 HA3 0.02 0.06 0.33 -0.51 4.01 3.91 1aweA12 GLN 39 H 0.07 0.01 -0.62 -0.55 8.47 7.39 1aweA12 GLN 39 HA 0.02 0.28 0.78 -0.75 4.36 4.68 1aweA12 GLN 39 HB3 0.03 0.01 -0.03 -0.04 2.02 1.99 1aweA12 GLN 39 HG3 0.06 0.05 -0.18 -0.04 2.39 2.29 1aweA12 GLN 39 HE21 0.04 0.02 -0.14 -0.04 6.97 6.85 1aweA12 GLN 39 HE22 0.04 0.07 -0.05 -0.04 7.69 7.71 1aweA12 GLN 39 HB2 0.03 0.10 -0.02 -0.04 2.15 2.23 1aweA12 GLN 39 HG2 0.08 -0.25 -0.06 -0.04 2.40 2.14 1aweA12 CYS 40 H 0.05 0.05 -0.25 -0.55 8.50 7.81 1aweA12 CYS 40 HA 0.02 0.27 0.65 -0.75 4.58 4.77 1aweA12 CYS 40 HB3 0.03 -0.01 0.05 -0.04 2.97 3.00 1aweA12 CYS 40 HB2 0.03 -0.06 -0.21 -0.04 2.97 2.69 1aweA12 CYS 41 H 0.02 0.09 -0.42 -0.55 8.50 7.64 1aweA12 CYS 41 HA 0.01 -0.07 0.28 -0.75 4.58 4.05 1aweA12 CYS 41 HB3 0.11 0.15 0.35 -0.04 2.97 3.54 1aweA12 CYS 41 HB2 0.14 -0.10 0.07 -0.04 2.97 3.04 1aweA12 ASN 42 H -0.07 0.13 0.04 -0.55 8.53 8.09 1aweA12 ASN 42 HA -0.13 0.15 0.58 -0.75 4.76 4.61 1aweA12 ASN 42 HB3 -0.04 0.10 0.11 -0.04 2.79 2.92 1aweA12 ASN 42 HD21 0.01 -0.04 0.07 -0.04 7.03 7.02 1aweA12 ASN 42 HD22 -0.01 0.08 0.10 -0.04 7.74 7.87 1aweA12 ASN 42 HB2 -0.02 -0.07 -0.20 -0.04 2.88 2.55 1aweA12 GLU 43 H -0.14 -0.07 0.01 -0.55 8.60 7.86 1aweA12 GLU 43 HA -0.34 0.31 0.90 -0.75 4.29 4.40 1aweA12 GLU 43 HB3 -0.21 0.13 0.16 -0.04 1.99 2.03 1aweA12 GLU 43 HG3 -0.10 0.04 -0.06 -0.04 2.34 2.18 1aweA12 GLU 43 HB2 -0.11 -0.12 0.07 -0.04 2.09 1.88 1aweA12 GLU 43 HG2 -0.12 -0.01 -0.36 -0.04 2.34 1.81 1aweA12 PHE 44 H -0.13 0.12 -0.15 -0.55 8.34 7.63 1aweA12 PHE 44 HA -0.06 -0.05 0.37 -0.75 4.62 4.13 1aweA12 PHE 44 HB3 -0.38 -0.04 0.00 -0.04 3.06 2.59 1aweA12 PHE 44 HD2 -0.14 0.03 -0.25 -0.04 7.28 6.88 1aweA12 PHE 44 HE2 -0.04 0.02 -0.03 -0.04 7.38 7.29 1aweA12 PHE 44 HZ -0.02 0.01 -0.02 -0.04 7.32 7.25 1aweA12 PHE 44 HB2 -0.47 0.08 -0.16 -0.04 3.15 2.57 1aweA12 ILE 45 H 0.13 0.99 0.43 -0.55 8.25 9.25 1aweA12 ILE 45 HA -0.00 0.21 0.86 -0.75 4.18 4.50 1aweA12 ILE 45 HB 0.05 -0.11 -0.08 -0.04 1.89 1.71 1aweA12 ILE 45 HG13 0.02 -0.20 -0.31 -0.04 1.21 0.68 1aweA12 ILE 45 HG23 0.03 0.00 -0.14 -0.04 0.93 0.78 1aweA12 ILE 45 HD13 0.01 0.02 -0.07 -0.04 0.88 0.79 1aweA12 ILE 45 HG12 -0.04 0.15 -0.06 -0.04 1.49 1.50 1aweA12 MET 46 H 0.05 0.12 0.20 -0.55 8.47 8.30 1aweA12 MET 46 HA 0.06 0.18 0.72 -0.75 4.52 4.72 1aweA12 MET 46 HB3 -0.07 0.04 -0.02 -0.04 2.03 1.94 1aweA12 MET 46 HG3 0.01 -0.01 -0.03 -0.04 2.56 2.49 1aweA12 MET 46 HE3 -0.01 0.07 -0.04 -0.04 2.10 2.08 1aweA12 MET 46 HB2 -0.02 -0.29 0.24 -0.04 2.15 2.04 1aweA12 MET 46 HG2 0.03 0.09 -0.11 -0.04 2.63 2.60 1aweA12 GLU 47 H 0.08 0.25 0.07 -0.55 8.60 8.46 1aweA12 GLU 47 HA 0.09 0.23 1.01 -0.75 4.29 4.87 1aweA12 GLU 47 HB3 -0.00 -0.00 0.05 -0.04 1.99 1.99 1aweA12 GLU 47 HG3 -0.13 0.05 -0.13 -0.04 2.34 2.10 1aweA12 GLU 47 HB2 0.04 -0.00 0.18 -0.04 2.09 2.26 1aweA12 GLU 47 HG2 0.11 -0.02 -0.61 -0.04 2.34 1.79 1aweA12 GLY 48 H 0.13 0.69 0.16 -0.55 8.43 8.86 1aweA12 GLY 48 HA2 0.12 0.10 0.53 -0.51 4.01 4.25 1aweA12 GLY 48 HA3 0.10 -0.03 0.27 -0.51 4.01 3.84 1aweA12 THR 49 H -0.02 0.20 0.16 -0.55 8.28 8.07 1aweA12 THR 49 HA -0.52 -0.05 1.16 -0.75 4.39 4.22 1aweA12 THR 49 HB -2.05 0.04 -0.01 -0.04 4.32 2.26 1aweA12 THR 49 HG23 -0.20 -0.00 0.05 -0.04 1.22 1.03 1aweA12 LEU 50 H -0.62 0.42 0.30 -0.55 8.37 7.92 1aweA12 LEU 50 HA -0.48 0.19 0.97 -0.75 4.35 4.28 1aweA12 LEU 50 HB3 -0.85 -0.10 -0.01 -0.04 1.64 0.65 1aweA12 LEU 50 HG -5.46 0.01 -0.25 -0.04 1.64 -4.11 1aweA12 LEU 50 HD13 -1.44 -0.01 -0.18 -0.04 0.93 -0.74 1aweA12 LEU 50 HD23 -1.44 -0.01 -0.13 -0.04 0.89 -0.73 1aweA12 LEU 50 HB2 -1.38 0.08 0.06 -0.04 1.64 0.37 1aweA12 THR 51 H 0.10 0.47 0.34 -0.55 8.28 8.65 1aweA12 THR 51 HA -0.03 -0.02 0.73 -0.75 4.39 4.32 1aweA12 THR 51 HB 0.05 0.18 0.30 -0.04 4.32 4.81 1aweA12 THR 51 HG23 -0.03 0.00 -0.30 -0.04 1.22 0.86 1aweA12 ARG 52 H 0.00 0.52 0.30 -0.55 8.46 8.73 1aweA12 ARG 52 HA -0.01 0.21 0.85 -0.75 4.34 4.63 1aweA12 ARG 52 HB3 0.00 -0.11 0.34 -0.04 1.80 1.99 1aweA12 ARG 52 HG3 -0.06 -0.06 -0.02 -0.04 1.67 1.49 1aweA12 ARG 52 HD3 -0.05 0.11 -0.07 -0.04 3.22 3.18 1aweA12 ARG 52 HB2 0.02 -0.03 0.10 -0.04 1.90 1.94 1aweA12 ARG 52 HG2 -0.09 0.03 0.03 -0.04 1.67 1.60 1aweA12 ARG 52 HD2 -0.01 -0.10 0.03 -0.04 3.22 3.09 1aweA12 VAL 53 H -0.05 0.73 0.23 -0.55 8.24 8.60 1aweA12 VAL 53 HA -0.04 0.00 0.44 -0.75 4.13 3.78 1aweA12 VAL 53 HB -0.05 0.04 -0.02 -0.04 2.12 2.05 1aweA12 VAL 53 HG13 -0.03 -0.01 0.05 -0.04 0.97 0.93 1aweA12 VAL 53 HG23 -0.03 0.02 -0.21 -0.04 0.95 0.69 1aweA12 GLY 54 H -0.04 0.09 0.13 -0.55 8.43 8.06 1aweA12 GLY 54 HA2 -0.05 0.02 0.28 -0.51 4.01 3.76 1aweA12 GLY 54 HA3 -0.05 0.20 0.60 -0.51 4.01 4.25 1aweA12 ALA 55 H -0.03 -0.10 -0.07 -0.55 8.40 7.65 1aweA12 ALA 55 HA -0.02 -0.02 0.30 -0.75 4.34 3.84 1aweA12 ALA 55 HB3 -0.02 0.00 0.08 -0.04 1.41 1.44 1aweA12 LYS 56 H -0.02 -0.02 -0.07 -0.55 8.42 7.75 1aweA12 LYS 56 HA 0.02 0.17 0.76 -0.75 4.32 4.52 1aweA12 LYS 56 HB3 0.02 -0.08 0.16 -0.04 1.79 1.86 1aweA12 LYS 56 HG3 -0.02 0.02 -0.23 -0.04 1.46 1.18 1aweA12 LYS 56 HD3 0.00 -0.05 0.01 -0.04 1.68 1.60 1aweA12 LYS 56 HE3 -0.01 -0.05 -0.01 -0.04 2.99 2.88 1aweA12 LYS 56 HB2 -0.01 0.33 0.04 -0.04 1.87 2.19 1aweA12 LYS 56 HG2 -0.01 0.28 -0.48 -0.04 1.46 1.21 1aweA12 LYS 56 HD2 -0.01 -0.04 -0.03 -0.04 1.69 1.56 1aweA12 LYS 56 HE2 -0.01 0.09 -0.01 -0.04 2.99 3.02 1aweA12 HIS 57 H 0.04 0.43 0.32 -0.55 8.41 8.65 1aweA12 HIS 57 HA -0.02 0.01 0.44 -0.75 4.63 4.31 1aweA12 HIS 57 HB3 -0.02 0.18 0.07 -0.04 3.20 3.39 1aweA12 HIS 57 HD2 -0.07 0.17 0.18 -0.04 6.97 7.21 1aweA12 HIS 57 HE1 0.01 -0.03 0.11 -0.04 7.75 7.80 1aweA12 HIS 57 HB2 -0.05 -0.00 -0.40 -0.04 3.26 2.77 1aweA12 GLU 58 H 0.17 0.22 0.32 -0.55 8.60 8.76 1aweA12 GLU 58 HA -0.02 -0.14 0.64 -0.75 4.29 4.01 1aweA12 GLU 58 HB3 -0.07 -0.08 0.05 -0.04 1.99 1.85 1aweA12 GLU 58 HG3 -0.07 -0.07 0.14 -0.04 2.34 2.29 1aweA12 GLU 58 HB2 0.07 0.16 0.12 -0.04 2.09 2.39 1aweA12 GLU 58 HG2 -0.03 -0.04 0.03 -0.04 2.34 2.27 1aweA12 ARG 59 H -0.13 0.27 0.09 -0.55 8.46 8.14 1aweA12 ARG 59 HA -0.07 -0.06 0.76 -0.75 4.34 4.21 1aweA12 ARG 59 HB3 0.00 0.09 -0.22 -0.04 1.80 1.63 1aweA12 ARG 59 HG3 0.02 0.01 -0.67 -0.04 1.67 0.98 1aweA12 ARG 59 HD3 0.01 0.03 -0.05 -0.04 3.22 3.17 1aweA12 ARG 59 HB2 0.02 0.02 0.04 -0.04 1.90 1.94 1aweA12 ARG 59 HG2 0.03 -0.08 0.09 -0.04 1.67 1.67 1aweA12 ARG 59 HD2 0.02 -0.00 -0.08 -0.04 3.22 3.12 1aweA12 HIS 60 H -0.27 0.20 0.05 -0.55 8.41 7.85 1aweA12 HIS 60 HA -0.32 -0.13 0.64 -0.75 4.63 4.07 1aweA12 HIS 60 HB3 -0.30 0.03 -0.05 -0.04 3.20 2.85 1aweA12 HIS 60 HD2 -1.94 -0.01 -0.10 -0.04 6.97 4.88 1aweA12 HIS 60 HE1 -0.00 0.00 -0.08 -0.04 7.75 7.63 1aweA12 HIS 60 HB2 -0.71 0.03 0.08 -0.04 3.26 2.62 1aweA12 ILE 61 H -0.30 0.18 0.58 -0.55 8.25 8.16 1aweA12 ILE 61 HA -0.08 0.05 0.96 -0.75 4.18 4.35 1aweA12 ILE 61 HB -0.54 -0.04 0.09 -0.04 1.89 1.36 1aweA12 ILE 61 HG13 -1.27 -0.08 -0.01 -0.04 1.21 -0.19 1aweA12 ILE 61 HG23 -0.23 0.00 -0.05 -0.04 0.93 0.61 1aweA12 ILE 61 HD13 0.08 0.02 -0.15 -0.04 0.88 0.79 1aweA12 ILE 61 HG12 -0.53 -0.01 0.16 -0.04 1.49 1.07 1aweA12 PHE 62 H 0.05 0.63 0.29 -0.55 8.34 8.76 1aweA12 PHE 62 HA 0.05 0.47 1.05 -0.75 4.62 5.44 1aweA12 PHE 62 HB3 0.15 -0.13 0.17 -0.04 3.06 3.21 1aweA12 PHE 62 HD2 0.29 0.13 0.07 -0.04 7.28 7.73 1aweA12 PHE 62 HE2 0.05 -0.03 -0.04 -0.04 7.38 7.31 1aweA12 PHE 62 HZ -0.08 0.01 -0.05 -0.04 7.32 7.16 1aweA12 PHE 62 HB2 0.05 -0.02 -0.09 -0.04 3.15 3.04 1aweA12 LEU 63 H 0.02 0.28 0.20 -0.55 8.37 8.32 1aweA12 LEU 63 HA -0.13 -0.15 0.84 -0.75 4.35 4.15 1aweA12 LEU 63 HB3 0.01 -0.20 0.26 -0.04 1.64 1.67 1aweA12 LEU 63 HG 0.03 0.22 -0.12 -0.04 1.64 1.73 1aweA12 LEU 63 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.85 1aweA12 LEU 63 HD23 0.03 0.00 -0.10 -0.04 0.89 0.78 1aweA12 LEU 63 HB2 -0.03 0.05 0.14 -0.04 1.64 1.76 1aweA12 PHE 64 H -0.02 0.63 0.68 -0.55 8.34 9.08 1aweA12 PHE 64 HA -0.03 0.03 0.84 -0.75 4.62 4.71 1aweA12 PHE 64 HB3 -0.01 -0.18 0.07 -0.04 3.06 2.90 1aweA12 PHE 64 HD2 -0.04 -0.04 -0.42 -0.04 7.28 6.74 1aweA12 PHE 64 HE2 0.07 -0.01 -0.07 -0.04 7.38 7.33 1aweA12 PHE 64 HZ 0.31 0.00 -0.05 -0.04 7.32 7.55 1aweA12 PHE 64 HB2 -0.03 0.05 0.26 -0.04 3.15 3.39 1aweA12 ASP 65 H 0.04 0.15 -0.12 -0.55 8.40 7.92 1aweA12 ASP 65 HA 0.03 0.13 0.27 -0.75 4.63 4.30 1aweA12 ASP 65 HB3 -0.02 -0.16 -0.05 -0.04 2.70 2.43 1aweA12 ASP 65 HB2 -0.06 0.31 0.15 -0.04 2.71 3.07 1aweA12 GLY 66 H 0.12 -0.26 -0.68 -0.55 8.43 7.06 1aweA12 GLY 66 HA2 0.04 0.21 0.66 -0.51 4.01 4.41 1aweA12 GLY 66 HA3 0.07 0.17 0.30 -0.51 4.01 4.04 1aweA12 LEU 67 H 0.15 -0.00 0.08 -0.55 8.37 8.05 1aweA12 LEU 67 HA 0.01 0.08 0.57 -0.75 4.35 4.25 1aweA12 LEU 67 HB3 -0.08 -0.10 0.11 -0.04 1.64 1.52 1aweA12 LEU 67 HG 0.03 0.18 -0.41 -0.04 1.64 1.40 1aweA12 LEU 67 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.86 1aweA12 LEU 67 HD23 0.08 -0.01 0.16 -0.04 0.89 1.08 1aweA12 LEU 67 HB2 -0.01 -0.07 -0.09 -0.04 1.64 1.43 1aweA12 MET 68 H -0.21 0.15 0.37 -0.55 8.47 8.24 1aweA12 MET 68 HA -0.16 -0.01 1.15 -0.75 4.52 4.74 1aweA12 MET 68 HB3 -0.28 -0.07 0.45 -0.04 2.03 2.08 1aweA12 MET 68 HG3 -0.09 0.02 -0.22 -0.04 2.56 2.23 1aweA12 MET 68 HE3 0.08 -0.00 -0.08 -0.04 2.10 2.05 1aweA12 MET 68 HB2 -0.05 -0.00 0.09 -0.04 2.15 2.14 1aweA12 MET 68 HG2 -0.23 0.01 -0.13 -0.04 2.63 2.24 1aweA12 ILE 69 H -0.45 0.26 0.26 -0.55 8.25 7.76 1aweA12 ILE 69 HA -0.32 0.25 1.01 -0.75 4.18 4.36 1aweA12 ILE 69 HB -1.49 0.32 0.22 -0.04 1.89 0.89 1aweA12 ILE 69 HG13 -0.64 -0.02 -0.06 -0.04 1.21 0.46 1aweA12 ILE 69 HG23 -0.18 -0.04 -0.09 -0.04 0.93 0.59 1aweA12 ILE 69 HD13 -0.30 0.00 -0.11 -0.04 0.88 0.43 1aweA12 ILE 69 HG12 -0.76 -0.09 -0.26 -0.04 1.49 0.33 1aweA12 CYS 70 H -0.12 0.50 0.21 -0.55 8.50 8.54 1aweA12 CYS 70 HA -0.04 0.06 0.95 -0.75 4.58 4.80 1aweA12 CYS 70 HB3 0.05 0.07 -0.13 -0.04 2.97 2.91 1aweA12 CYS 70 HB2 0.01 0.03 -0.01 -0.04 2.97 2.96 1aweA12 CYS 71 H -0.00 0.69 0.23 -0.55 8.50 8.86 1aweA12 CYS 71 HA 0.04 0.23 0.73 -0.75 4.58 4.82 1aweA12 CYS 71 HB3 0.07 -0.12 -0.12 -0.04 2.97 2.75 1aweA12 CYS 71 HB2 0.15 0.06 -0.74 -0.04 2.97 2.39 1aweA12 LYS 72 H 0.06 0.82 0.25 -0.55 8.42 8.99 1aweA12 LYS 72 HA 0.03 0.03 0.61 -0.75 4.32 4.24 1aweA12 LYS 72 HB3 0.04 0.08 0.13 -0.04 1.79 2.00 1aweA12 LYS 72 HG3 0.06 -0.02 -0.20 -0.04 1.46 1.25 1aweA12 LYS 72 HD3 0.05 0.00 0.05 -0.04 1.68 1.74 1aweA12 LYS 72 HE3 0.03 -0.04 -0.04 -0.04 2.99 2.91 1aweA12 LYS 72 HB2 0.04 0.03 0.07 -0.04 1.87 1.96 1aweA12 LYS 72 HG2 0.08 -0.20 0.07 -0.04 1.46 1.37 1aweA12 LYS 72 HD2 0.03 0.03 0.02 -0.04 1.69 1.73 1aweA12 LYS 72 HE2 0.05 -0.01 0.01 -0.04 2.99 3.00 1aweA12 SER 73 H 0.04 0.92 0.49 -0.55 8.46 9.37 1aweA12 SER 73 HA 0.30 0.22 0.95 -0.75 4.49 5.20 1aweA12 SER 73 HB3 -0.05 -0.18 -0.40 -0.04 3.93 3.26 1aweA12 SER 73 HB2 -0.33 -0.08 -0.24 -0.04 3.95 3.25 1aweA12 ASN 74 H 0.09 0.19 0.09 -0.55 8.53 8.35 1aweA12 ASN 74 HA -0.32 0.14 1.08 -0.75 4.76 4.91 1aweA12 ASN 74 HB3 -0.57 0.02 -0.01 -0.04 2.79 2.19 1aweA12 ASN 74 HD21 0.00 -0.01 -0.19 -0.04 7.03 6.79 1aweA12 ASN 74 HD22 -0.22 0.02 -0.07 -0.04 7.74 7.44 1aweA12 ASN 74 HB2 -0.06 -0.02 0.15 -0.04 2.88 2.91 1aweA12 HIS 75 H 0.17 0.27 0.26 -0.55 8.41 8.56 1aweA12 HIS 75 HA -0.03 0.13 0.42 -0.75 4.63 4.40 1aweA12 HIS 75 HB3 -0.12 0.24 -0.01 -0.04 3.20 3.27 1aweA12 HIS 75 HD2 -0.06 0.01 -0.06 -0.04 6.97 6.82 1aweA12 HIS 75 HE1 -0.03 0.05 -0.02 -0.04 7.75 7.71 1aweA12 HIS 75 HB2 -0.05 -0.11 0.20 -0.04 3.26 3.26 1aweA12 GLY 76 H -0.05 0.15 0.08 -0.55 8.43 8.06 1aweA12 GLY 76 HA2 -0.08 0.27 0.79 -0.51 4.01 4.48 1aweA12 GLY 76 HA3 -0.07 0.01 0.31 -0.51 4.01 3.76 1aweA12 GLN 77 H -0.85 0.01 -0.10 -0.55 8.47 6.99 1aweA12 GLN 77 HA -0.21 0.10 0.53 -0.75 4.36 4.03 1aweA12 GLN 77 HB3 -0.26 0.01 -0.04 -0.04 2.02 1.69 1aweA12 GLN 77 HG3 -0.08 -0.01 0.02 -0.04 2.39 2.27 1aweA12 GLN 77 HE21 -0.03 -0.01 0.01 -0.04 6.97 6.90 1aweA12 GLN 77 HE22 -0.02 0.00 0.00 -0.04 7.69 7.63 1aweA12 GLN 77 HB2 -1.27 -0.06 0.11 -0.04 2.15 0.89 1aweA12 GLN 77 HG2 -0.16 -0.01 0.02 -0.04 2.40 2.21 1aweA12 PRO 78 HA -0.06 0.09 0.48 -0.51 4.44 4.44 1aweA12 PRO 78 HB3 -0.01 0.04 0.10 -0.04 2.02 2.11 1aweA12 PRO 78 HG3 0.06 0.04 0.02 -0.04 2.03 2.11 1aweA12 PRO 78 HD3 -0.54 0.05 0.10 -0.04 3.65 3.22 1aweA12 PRO 78 HB2 -0.01 -0.02 0.12 -0.04 2.28 2.33 1aweA12 PRO 78 HG2 0.01 0.10 -0.04 -0.04 2.03 2.05 1aweA12 PRO 78 HD2 -0.28 0.06 -0.10 -0.04 3.68 3.31 1aweA12 ARG 79 H -0.02 0.12 0.12 -0.55 8.46 8.13 1aweA12 ARG 79 HA -0.01 0.01 0.31 -0.75 4.34 3.90 1aweA12 ARG 79 HB3 -0.02 0.04 0.22 -0.04 1.80 1.99 1aweA12 ARG 79 HG3 -0.00 0.11 -0.03 -0.04 1.67 1.70 1aweA12 ARG 79 HD3 -0.00 -0.07 0.06 -0.04 3.22 3.17 1aweA12 ARG 79 HB2 -0.03 0.20 -0.44 -0.04 1.90 1.58 1aweA12 ARG 79 HG2 0.00 -0.10 -0.02 -0.04 1.67 1.51 1aweA12 ARG 79 HD2 -0.00 0.05 0.12 -0.04 3.22 3.35 1aweA12 LEU 80 H -0.03 -0.02 -0.40 -0.55 8.37 7.37 1aweA12 LEU 80 HA -0.03 0.14 0.27 -0.75 4.35 3.98 1aweA12 LEU 80 HB3 -0.02 -0.01 -0.04 -0.04 1.64 1.53 1aweA12 LEU 80 HG -0.05 0.27 0.08 -0.04 1.64 1.91 1aweA12 LEU 80 HD13 -0.03 -0.03 0.02 -0.04 0.93 0.85 1aweA12 LEU 80 HD23 -0.04 0.01 0.02 -0.04 0.89 0.84 1aweA12 LEU 80 HB2 -0.02 -0.08 0.08 -0.04 1.64 1.58 1aweA12 PRO 81 HA -0.01 0.13 0.43 -0.51 4.44 4.49 1aweA12 PRO 81 HB3 -0.01 0.01 0.06 -0.04 2.02 2.05 1aweA12 PRO 81 HG3 -0.01 0.03 0.02 -0.04 2.03 2.03 1aweA12 PRO 81 HD3 -0.01 0.07 0.09 -0.04 3.65 3.75 1aweA12 PRO 81 HB2 -0.00 0.04 0.03 -0.04 2.28 2.31 1aweA12 PRO 81 HG2 -0.00 0.03 -0.05 -0.04 2.03 1.97 1aweA12 PRO 81 HD2 -0.01 -0.13 -0.16 -0.04 3.68 3.34 1aweA12 GLY 82 H -0.01 0.31 -1.07 -0.55 8.43 7.11 1aweA12 GLY 82 HA2 -0.01 0.09 0.76 -0.51 4.01 4.34 1aweA12 GLY 82 HA3 -0.01 -0.06 0.34 -0.51 4.01 3.77 1aweA12 ALA 83 H -0.02 0.34 0.26 -0.55 8.40 8.44 1aweA12 ALA 83 HA -0.02 0.00 0.33 -0.75 4.34 3.89 1aweA12 ALA 83 HB3 -0.02 -0.01 -0.05 -0.04 1.41 1.29 1aweA12 SER 84 H -0.03 0.03 0.12 -0.55 8.46 8.03 1aweA12 SER 84 HA -0.04 0.15 0.39 -0.75 4.49 4.24 1aweA12 SER 84 HB3 -0.04 -0.13 0.13 -0.04 3.93 3.84 1aweA12 SER 84 HB2 -0.03 -0.01 0.12 -0.04 3.95 3.99 1aweA12 ASN 85 H -0.06 0.01 0.03 -0.55 8.53 7.96 1aweA12 ASN 85 HA -0.08 -0.10 0.36 -0.75 4.76 4.19 1aweA12 ASN 85 HB3 -0.05 -0.12 0.01 -0.04 2.79 2.59 1aweA12 ASN 85 HD21 -0.05 -0.03 -0.03 -0.04 7.03 6.87 1aweA12 ASN 85 HD22 -0.04 0.02 -0.12 -0.04 7.74 7.56 1aweA12 ASN 85 HB2 -0.04 0.26 0.26 -0.04 2.88 3.32 1aweA12 ALA 86 H -0.11 0.02 -0.01 -0.55 8.40 7.75 1aweA12 ALA 86 HA -0.10 -0.18 0.16 -0.75 4.34 3.46 1aweA12 ALA 86 HB3 -0.01 -0.05 -0.09 -0.04 1.41 1.22 1aweA12 GLU 87 H -0.29 -0.00 -0.05 -0.55 8.60 7.71 1aweA12 GLU 87 HA -0.20 0.04 0.18 -0.75 4.29 3.56 1aweA12 GLU 87 HB3 -0.49 0.00 -0.04 -0.04 1.99 1.42 1aweA12 GLU 87 HG3 -0.35 -0.01 0.06 -0.04 2.34 2.01 1aweA12 GLU 87 HB2 -1.41 -0.02 -0.00 -0.04 2.09 0.61 1aweA12 GLU 87 HG2 -0.22 -0.01 0.02 -0.04 2.34 2.09 1aweA12 TYR 88 H -0.42 -0.08 -0.61 -0.55 8.29 6.62 1aweA12 TYR 88 HA 0.02 0.22 1.06 -0.75 4.56 5.10 1aweA12 TYR 88 HB3 0.03 0.06 -0.58 -0.04 2.98 2.44 1aweA12 TYR 88 HD2 -0.12 0.10 -0.17 -0.04 7.15 6.92 1aweA12 TYR 88 HE2 -0.52 0.02 -0.10 -0.04 6.85 6.21 1aweA12 TYR 88 HB2 -0.04 -0.01 -0.21 -0.04 3.06 2.76 1aweA12 ARG 89 H 0.12 0.32 0.24 -0.55 8.46 8.59 1aweA12 ARG 89 HA 0.06 0.35 0.53 -0.75 4.34 4.53 1aweA12 ARG 89 HB3 0.06 -0.07 0.22 -0.04 1.80 1.98 1aweA12 ARG 89 HG3 0.05 -0.15 -0.01 -0.04 1.67 1.51 1aweA12 ARG 89 HD3 0.03 -0.01 0.02 -0.04 3.22 3.22 1aweA12 ARG 89 HB2 0.05 0.07 0.12 -0.04 1.90 2.10 1aweA12 ARG 89 HG2 0.04 0.08 -0.22 -0.04 1.67 1.53 1aweA12 ARG 89 HD2 0.04 0.01 0.04 -0.04 3.22 3.26 1aweA12 LEU 90 H 0.08 -0.06 -0.19 -0.55 8.37 7.64 1aweA12 LEU 90 HA 0.04 0.09 0.30 -0.75 4.35 4.02 1aweA12 LEU 90 HB3 0.11 -0.13 0.26 -0.04 1.64 1.84 1aweA12 LEU 90 HG 0.07 -0.10 0.05 -0.04 1.64 1.62 1aweA12 LEU 90 HD13 0.05 0.03 -0.11 -0.04 0.93 0.85 1aweA12 LEU 90 HD23 -0.12 0.01 -0.30 -0.04 0.89 0.43 1aweA12 LEU 90 HB2 0.05 0.09 0.07 -0.04 1.64 1.81 1aweA12 LYS 91 H -0.04 0.06 -0.02 -0.55 8.42 7.87 1aweA12 LYS 91 HA -0.01 0.09 0.87 -0.75 4.32 4.51 1aweA12 LYS 91 HB3 -0.01 -0.06 0.15 -0.04 1.79 1.83 1aweA12 LYS 91 HG3 0.01 -0.05 0.10 -0.04 1.46 1.47 1aweA12 LYS 91 HD3 0.01 -0.03 -0.00 -0.04 1.68 1.62 1aweA12 LYS 91 HE3 0.02 -0.01 0.04 -0.04 2.99 3.00 1aweA12 LYS 91 HB2 0.01 0.07 0.02 -0.04 1.87 1.93 1aweA12 LYS 91 HG2 0.01 -0.01 -0.03 -0.04 1.46 1.39 1aweA12 LYS 91 HD2 0.02 0.07 -0.00 -0.04 1.69 1.74 1aweA12 LYS 91 HE2 0.02 -0.02 0.06 -0.04 2.99 3.01 1aweA12 GLU 92 H -0.03 0.18 0.09 -0.55 8.60 8.29 1aweA12 GLU 92 HA -0.14 -0.04 0.40 -0.75 4.29 3.75 1aweA12 GLU 92 HB3 0.06 0.04 0.03 -0.04 1.99 2.08 1aweA12 GLU 92 HG3 -0.05 0.21 -0.01 -0.04 2.34 2.45 1aweA12 GLU 92 HB2 -0.02 -0.00 0.13 -0.04 2.09 2.16 1aweA12 GLU 92 HG2 -0.13 -0.15 -0.37 -0.04 2.34 1.64 1aweA12 LYS 93 H -0.30 0.17 0.16 -0.55 8.42 7.89 1aweA12 LYS 93 HA -1.12 0.13 0.67 -0.75 4.32 3.25 1aweA12 LYS 93 HB3 -0.63 -0.16 0.09 -0.04 1.79 1.04 1aweA12 LYS 93 HG3 -0.05 0.06 -0.67 -0.04 1.46 0.76 1aweA12 LYS 93 HD3 0.29 -0.06 -0.11 -0.04 1.68 1.75 1aweA12 LYS 93 HE3 0.03 0.00 -0.11 -0.04 2.99 2.87 1aweA12 LYS 93 HB2 -0.32 0.13 0.03 -0.04 1.87 1.67 1aweA12 LYS 93 HG2 0.24 0.04 0.03 -0.04 1.46 1.74 1aweA12 LYS 93 HD2 0.06 -0.07 -0.17 -0.04 1.69 1.47 1aweA12 LYS 93 HE2 0.05 0.06 -0.13 -0.04 2.99 2.94 1aweA12 PHE 94 H -0.54 0.26 -0.00 -0.55 8.34 7.50 1aweA12 PHE 94 HA -0.33 -0.16 0.73 -0.75 4.62 4.10 1aweA12 PHE 94 HB3 -0.17 0.00 0.13 -0.04 3.06 2.99 1aweA12 PHE 94 HD2 -0.02 -0.03 0.08 -0.04 7.28 7.27 1aweA12 PHE 94 HE2 0.09 0.05 0.00 -0.04 7.38 7.48 1aweA12 PHE 94 HZ 0.10 0.06 0.01 -0.04 7.32 7.44 1aweA12 PHE 94 HB2 -0.08 0.09 0.18 -0.04 3.15 3.30 1aweA12 PHE 95 H -0.39 0.27 0.33 -0.55 8.34 7.99 1aweA12 PHE 95 HA -0.06 0.31 0.92 -0.75 4.62 5.04 1aweA12 PHE 95 HB3 -0.10 0.08 0.27 -0.04 3.06 3.27 1aweA12 PHE 95 HD2 -0.33 0.22 -0.34 -0.04 7.28 6.78 1aweA12 PHE 95 HE2 -0.67 0.10 -0.07 -0.04 7.38 6.70 1aweA12 PHE 95 HZ -0.26 0.18 0.02 -0.04 7.32 7.21 1aweA12 PHE 95 HB2 -0.07 -0.01 -0.02 -0.04 3.15 3.02 1aweA12 MET 96 H -0.02 -0.07 0.20 -0.55 8.47 8.03 1aweA12 MET 96 HA 0.06 0.04 0.25 -0.75 4.52 4.11 1aweA12 MET 96 HB3 -0.01 -0.35 -0.16 -0.04 2.03 1.48 1aweA12 MET 96 HG3 0.05 -0.03 -0.40 -0.04 2.56 2.14 1aweA12 MET 96 HE3 0.04 0.02 -0.13 -0.04 2.10 1.99 1aweA12 MET 96 HB2 0.03 0.09 -0.14 -0.04 2.15 2.10 1aweA12 MET 96 HG2 0.04 0.07 -0.95 -0.04 2.63 1.75 1aweA12 ARG 97 H 0.10 -0.05 -0.80 -0.55 8.46 7.15 1aweA12 ARG 97 HA 0.06 0.22 0.54 -0.75 4.34 4.40 1aweA12 ARG 97 HB3 0.09 0.02 -0.09 -0.04 1.80 1.78 1aweA12 ARG 97 HG3 0.05 0.07 0.04 -0.04 1.67 1.79 1aweA12 ARG 97 HD3 0.06 -0.04 -0.01 -0.04 3.22 3.20 1aweA12 ARG 97 HB2 0.08 -0.05 -0.04 -0.04 1.90 1.85 1aweA12 ARG 97 HG2 0.06 0.03 0.07 -0.04 1.67 1.78 1aweA12 ARG 97 HD2 0.05 0.01 -0.01 -0.04 3.22 3.23 1aweA12 LYS 98 H 0.10 0.94 -0.26 -0.55 8.42 8.64 1aweA12 LYS 98 HA 0.07 0.03 0.44 -0.75 4.32 4.10 1aweA12 LYS 98 HB3 0.05 -0.14 0.05 -0.04 1.79 1.72 1aweA12 LYS 98 HG3 0.03 0.01 0.08 -0.04 1.46 1.54 1aweA12 LYS 98 HD3 0.02 -0.08 -0.32 -0.04 1.68 1.27 1aweA12 LYS 98 HE3 0.03 0.07 0.09 -0.04 2.99 3.14 1aweA12 LYS 98 HB2 0.06 0.20 -0.30 -0.04 1.87 1.79 1aweA12 LYS 98 HG2 0.04 0.08 0.21 -0.04 1.46 1.76 1aweA12 LYS 98 HD2 0.01 -0.04 -0.04 -0.04 1.69 1.58 1aweA12 LYS 98 HE2 0.02 0.10 -0.01 -0.04 2.99 3.06 1aweA12 VAL 99 H 0.07 0.27 0.24 -0.55 8.24 8.26 1aweA12 VAL 99 HA 0.02 -0.13 0.87 -0.75 4.13 4.13 1aweA12 VAL 99 HB 0.09 -0.09 0.10 -0.04 2.12 2.18 1aweA12 VAL 99 HG13 0.12 -0.04 -0.40 -0.04 0.97 0.62 1aweA12 VAL 99 HG23 0.07 -0.00 -0.17 -0.04 0.95 0.81 1aweA12 GLN 100 H 0.03 0.21 0.11 -0.55 8.47 8.28 1aweA12 GLN 100 HA 0.05 0.04 0.55 -0.75 4.36 4.25 1aweA12 GLN 100 HB3 0.01 -0.05 -0.00 -0.04 2.02 1.94 1aweA12 GLN 100 HG3 0.03 0.19 0.11 -0.04 2.39 2.69 1aweA12 GLN 100 HE21 0.01 0.05 -0.03 -0.04 6.97 6.96 1aweA12 GLN 100 HE22 0.01 -0.01 -0.04 -0.04 7.69 7.60 1aweA12 GLN 100 HB2 -0.00 -0.01 -0.22 -0.04 2.15 1.88 1aweA12 GLN 100 HG2 0.04 -0.04 0.12 -0.04 2.40 2.49 1aweA12 ILE 101 H 0.06 0.19 0.11 -0.55 8.25 8.06 1aweA12 ILE 101 HA 0.10 0.04 0.94 -0.75 4.18 4.51 1aweA12 ILE 101 HB 0.15 0.00 0.02 -0.04 1.89 2.02 1aweA12 ILE 101 HG13 0.13 0.04 -0.20 -0.04 1.21 1.13 1aweA12 ILE 101 HG23 0.05 -0.00 0.10 -0.04 0.93 1.04 1aweA12 ILE 101 HD13 0.37 -0.01 -0.19 -0.04 0.88 1.01 1aweA12 ILE 101 HG12 0.04 -0.03 -0.09 -0.04 1.49 1.36 1aweA12 ASN 102 H 0.11 0.46 0.27 -0.55 8.53 8.83 1aweA12 ASN 102 HA 0.04 0.21 0.97 -0.75 4.76 5.23 1aweA12 ASN 102 HB3 0.06 0.00 0.30 -0.04 2.79 3.12 1aweA12 ASN 102 HD21 0.03 -0.01 -0.00 -0.04 7.03 7.00 1aweA12 ASN 102 HD22 0.03 0.02 -0.03 -0.04 7.74 7.71 1aweA12 ASN 102 HB2 0.04 -0.01 -0.07 -0.04 2.88 2.81 1aweA12 ASP 103 H -0.00 0.20 -0.09 -0.55 8.40 7.96 1aweA12 ASP 103 HA 0.10 -0.06 0.35 -0.75 4.63 4.27 1aweA12 ASP 103 HB3 -0.30 -0.00 0.07 -0.04 2.70 2.43 1aweA12 ASP 103 HB2 -0.25 -0.02 0.06 -0.04 2.71 2.45 1aweA12 LYS 104 H 0.20 0.15 0.53 -0.55 8.42 8.75 1aweA12 LYS 104 HA 0.09 0.22 0.94 -0.75 4.32 4.81 1aweA12 LYS 104 HB3 0.11 -0.05 0.30 -0.04 1.79 2.11 1aweA12 LYS 104 HG3 0.09 0.03 0.02 -0.04 1.46 1.56 1aweA12 LYS 104 HD3 0.05 -0.02 -0.09 -0.04 1.68 1.58 1aweA12 LYS 104 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.97 1aweA12 LYS 104 HB2 0.09 0.09 0.08 -0.04 1.87 2.09 1aweA12 LYS 104 HG2 0.08 -0.01 0.02 -0.04 1.46 1.51 1aweA12 LYS 104 HD2 0.04 0.03 -0.04 -0.04 1.69 1.68 1aweA12 LYS 104 HE2 0.03 0.00 -0.02 -0.04 2.99 2.97 1aweA12 ASP 105 H 0.11 0.33 -0.01 -0.55 8.40 8.28 1aweA12 ASP 105 HA 0.37 0.25 0.99 -0.75 4.63 5.49 1aweA12 ASP 105 HB3 0.19 -0.02 -0.08 -0.04 2.70 2.74 1aweA12 ASP 105 HB2 0.37 0.10 -0.12 -0.04 2.71 3.02 1aweA12 ASP 106 H 0.08 0.03 0.16 -0.55 8.40 8.11 1aweA12 ASP 106 HA -0.22 0.30 0.82 -0.75 4.63 4.77 1aweA12 ASP 106 HB3 -1.30 -0.08 -0.06 -0.04 2.70 1.21 1aweA12 ASP 106 HB2 -1.35 0.07 -0.19 -0.04 2.71 1.19 1aweA12 THR 107 H 0.00 -0.01 0.01 -0.55 8.28 7.74 1aweA12 THR 107 HA -0.03 0.22 -0.03 -0.75 4.39 3.80 1aweA12 THR 107 HB -0.25 0.11 0.03 -0.04 4.32 4.17 1aweA12 THR 107 HG23 -0.60 0.02 0.04 -0.04 1.22 0.64 1aweA12 ASN 108 H -0.12 -0.03 0.04 -0.55 8.53 7.86 1aweA12 ASN 108 HA -0.07 -0.02 0.38 -0.75 4.76 4.31 1aweA12 ASN 108 HB3 -0.07 -0.01 0.06 -0.04 2.79 2.74 1aweA12 ASN 108 HD21 -0.07 0.02 0.03 -0.04 7.03 6.97 1aweA12 ASN 108 HD22 -0.06 -0.03 0.02 -0.04 7.74 7.64 1aweA12 ASN 108 HB2 -0.11 0.04 0.15 -0.04 2.88 2.92 1aweA12 GLU 109 H -0.17 0.53 -0.75 -0.55 8.60 7.66 1aweA12 GLU 109 HA -0.01 0.20 1.00 -0.75 4.29 4.73 1aweA12 GLU 109 HB3 -0.43 -0.12 -0.05 -0.04 1.99 1.35 1aweA12 GLU 109 HG3 0.08 0.04 0.12 -0.04 2.34 2.54 1aweA12 GLU 109 HB2 -0.13 -0.02 -0.05 -0.04 2.09 1.85 1aweA12 GLU 109 HG2 0.15 -0.06 -0.10 -0.04 2.34 2.29 1aweA12 TYR 110 H -0.04 -0.28 -0.72 -0.55 8.29 6.70 1aweA12 TYR 110 HA -0.00 0.24 0.79 -0.75 4.56 4.84 1aweA12 TYR 110 HB3 0.01 -0.11 0.15 -0.04 2.98 3.00 1aweA12 TYR 110 HD2 0.02 0.08 -0.35 -0.04 7.15 6.85 1aweA12 TYR 110 HE2 0.01 0.08 -0.13 -0.04 6.85 6.77 1aweA12 TYR 110 HB2 0.00 -0.34 -0.01 -0.04 3.06 2.67 1aweA12 LYS 111 H 0.13 0.04 0.09 -0.55 8.42 8.12 1aweA12 LYS 111 HA 0.06 0.24 0.56 -0.75 4.32 4.43 1aweA12 LYS 111 HB3 0.05 -0.11 0.18 -0.04 1.79 1.87 1aweA12 LYS 111 HG3 0.10 -0.00 -0.09 -0.04 1.46 1.43 1aweA12 LYS 111 HD3 0.03 0.00 -0.04 -0.04 1.68 1.64 1aweA12 LYS 111 HE3 0.12 0.02 -0.27 -0.04 2.99 2.82 1aweA12 LYS 111 HB2 0.03 0.08 0.08 -0.04 1.87 2.02 1aweA12 LYS 111 HG2 0.03 -0.00 -0.02 -0.04 1.46 1.43 1aweA12 LYS 111 HD2 0.05 0.06 0.01 -0.04 1.69 1.77 1aweA12 LYS 111 HE2 0.10 -0.02 -0.16 -0.04 2.99 2.87 1aweA12 HIS 112 H 0.13 0.09 -0.01 -0.55 8.41 8.07 1aweA12 HIS 112 HA 0.09 -0.02 0.41 -0.75 4.63 4.36 1aweA12 HIS 112 HB3 0.02 -0.05 0.10 -0.04 3.20 3.23 1aweA12 HIS 112 HD2 -0.01 0.00 0.06 -0.04 6.97 6.98 1aweA12 HIS 112 HE1 0.01 -0.11 -0.13 -0.04 7.75 7.48 1aweA12 HIS 112 HB2 0.03 0.16 -0.38 -0.04 3.26 3.03 1aweA12 ALA 113 H 0.22 0.24 0.22 -0.55 8.40 8.53 1aweA12 ALA 113 HA -0.35 0.08 0.80 -0.75 4.34 4.11 1aweA12 ALA 113 HB3 -0.06 -0.05 -0.23 -0.04 1.41 1.03 1aweA12 PHE 114 H -0.71 0.53 0.29 -0.55 8.34 7.88 1aweA12 PHE 114 HA 0.10 0.30 0.74 -0.75 4.62 5.00 1aweA12 PHE 114 HB3 0.11 -0.06 -0.02 -0.04 3.06 3.05 1aweA12 PHE 114 HD2 0.20 0.02 -0.39 -0.04 7.28 7.08 1aweA12 PHE 114 HE2 0.30 -0.00 -0.15 -0.04 7.38 7.49 1aweA12 PHE 114 HZ 0.31 -0.07 -0.13 -0.04 7.32 7.39 1aweA12 PHE 114 HB2 0.12 0.12 -0.09 -0.04 3.15 3.25 1aweA12 GLU 115 H 0.21 0.22 0.34 -0.55 8.60 8.82 1aweA12 GLU 115 HA 0.01 0.42 1.14 -0.75 4.29 5.11 1aweA12 GLU 115 HB3 0.01 0.06 0.15 -0.04 1.99 2.17 1aweA12 GLU 115 HG3 0.09 0.01 0.25 -0.04 2.34 2.65 1aweA12 GLU 115 HB2 0.05 -0.00 0.16 -0.04 2.09 2.26 1aweA12 GLU 115 HG2 0.07 -0.10 -0.01 -0.04 2.34 2.26 1aweA12 ILE 116 H -0.07 0.44 0.25 -0.55 8.25 8.32 1aweA12 ILE 116 HA 0.07 0.06 1.09 -0.75 4.18 4.65 1aweA12 ILE 116 HB -0.22 -0.03 -0.05 -0.04 1.89 1.55 1aweA12 ILE 116 HG13 0.36 -0.00 -0.47 -0.04 1.21 1.06 1aweA12 ILE 116 HG23 0.14 0.01 -0.18 -0.04 0.93 0.86 1aweA12 ILE 116 HD13 -0.00 0.05 -0.23 -0.04 0.88 0.66 1aweA12 ILE 116 HG12 0.56 0.03 -0.18 -0.04 1.49 1.86 1aweA12 ILE 117 H 0.00 0.77 0.35 -0.55 8.25 8.83 1aweA12 ILE 117 HA -0.10 0.35 1.17 -0.75 4.18 4.84 1aweA12 ILE 117 HB -0.03 0.01 0.07 -0.04 1.89 1.90 1aweA12 ILE 117 HG13 -0.04 -0.17 -0.75 -0.04 1.21 0.20 1aweA12 ILE 117 HG23 -0.09 0.00 -0.22 -0.04 0.93 0.59 1aweA12 ILE 117 HD13 -0.02 -0.00 -0.14 -0.04 0.88 0.68 1aweA12 ILE 117 HG12 -0.06 0.03 -0.17 -0.04 1.49 1.25 1aweA12 LEU 118 H -0.21 0.33 0.14 -0.55 8.37 8.08 1aweA12 LEU 118 HA -0.10 0.05 0.89 -0.75 4.35 4.43 1aweA12 LEU 118 HB3 0.07 0.02 0.08 -0.04 1.64 1.77 1aweA12 LEU 118 HG -0.12 -0.05 -0.13 -0.04 1.64 1.31 1aweA12 LEU 118 HD13 -0.38 0.03 -0.10 -0.04 0.93 0.44 1aweA12 LEU 118 HD23 0.28 0.01 -0.13 -0.04 0.89 1.01 1aweA12 LEU 118 HB2 -1.40 -0.09 0.00 -0.04 1.64 0.11 1aweA12 LYS 119 H -0.12 0.40 0.28 -0.55 8.42 8.43 1aweA12 LYS 119 HA -0.11 0.07 0.25 -0.75 4.32 3.78 1aweA12 LYS 119 HB3 -0.01 -0.00 0.18 -0.04 1.79 1.91 1aweA12 LYS 119 HG3 0.01 0.02 0.00 -0.04 1.46 1.45 1aweA12 LYS 119 HD3 0.08 -0.01 -0.04 -0.04 1.68 1.67 1aweA12 LYS 119 HE3 -0.03 -0.00 -0.32 -0.04 2.99 2.59 1aweA12 LYS 119 HB2 -0.01 -0.01 -0.05 -0.04 1.87 1.77 1aweA12 LYS 119 HG2 -0.04 -0.01 0.05 -0.04 1.46 1.42 1aweA12 LYS 119 HD2 0.07 0.02 -0.04 -0.04 1.69 1.70 1aweA12 LYS 119 HE2 0.11 -0.01 -0.13 -0.04 2.99 2.92 1aweA12 ASP 120 H -1.08 -0.10 -0.73 -0.55 8.40 5.95 1aweA12 ASP 120 HA -0.40 0.05 0.24 -0.75 4.63 3.77 1aweA12 ASP 120 HB3 -0.71 -0.03 -0.12 -0.04 2.70 1.80 1aweA12 ASP 120 HB2 -2.82 -0.12 -0.03 -0.04 2.71 -0.31 1aweA12 GLU 121 H -0.31 0.84 -0.50 -0.55 8.60 8.08 1aweA12 GLU 121 HA -0.13 -0.01 0.21 -0.75 4.29 3.61 1aweA12 GLU 121 HB3 -0.09 0.02 0.42 -0.04 1.99 2.29 1aweA12 GLU 121 HG3 -0.06 -0.03 0.06 -0.04 2.34 2.27 1aweA12 GLU 121 HB2 -0.09 0.09 -0.25 -0.04 2.09 1.80 1aweA12 GLU 121 HG2 -0.06 -0.07 0.15 -0.04 2.34 2.32 1aweA12 ASN 122 H -0.28 0.12 0.04 -0.55 8.53 7.87 1aweA12 ASN 122 HA -0.11 0.26 0.97 -0.75 4.76 5.13 1aweA12 ASN 122 HB3 -0.18 -0.08 -0.07 -0.04 2.79 2.42 1aweA12 ASN 122 HD21 -0.07 0.09 0.01 -0.04 7.03 7.01 1aweA12 ASN 122 HD22 -0.06 -0.01 0.05 -0.04 7.74 7.69 1aweA12 ASN 122 HB2 -0.16 0.03 -0.15 -0.04 2.88 2.55 1aweA12 SER 123 H -0.10 0.18 0.20 -0.55 8.46 8.20 1aweA12 SER 123 HA -0.11 0.33 1.27 -0.75 4.49 5.23 1aweA12 SER 123 HB3 -0.06 0.01 -0.03 -0.04 3.93 3.80 1aweA12 SER 123 HB2 -0.07 0.00 0.12 -0.04 3.95 3.96 1aweA12 VAL 124 H -0.14 0.38 0.46 -0.55 8.24 8.40 1aweA12 VAL 124 HA -0.19 0.20 0.66 -0.75 4.13 4.05 1aweA12 VAL 124 HB -0.71 -0.12 -0.05 -0.04 2.12 1.20 1aweA12 VAL 124 HG13 -0.41 0.02 0.01 -0.04 0.97 0.55 1aweA12 VAL 124 HG23 -0.22 0.12 -0.49 -0.04 0.95 0.32 1aweA12 ILE 125 H -0.31 0.21 0.03 -0.55 8.25 7.63 1aweA12 ILE 125 HA -0.14 0.51 1.01 -0.75 4.18 4.81 1aweA12 ILE 125 HB -0.10 0.09 0.01 -0.04 1.89 1.85 1aweA12 ILE 125 HG13 -0.11 -0.11 -0.62 -0.04 1.21 0.33 1aweA12 ILE 125 HG23 -0.06 -0.02 -0.15 -0.04 0.93 0.65 1aweA12 ILE 125 HD13 -0.06 -0.01 -0.21 -0.04 0.88 0.56 1aweA12 ILE 125 HG12 -0.07 0.14 -0.21 -0.04 1.49 1.30 1aweA12 PHE 126 H -0.19 0.17 0.08 -0.55 8.34 7.85 1aweA12 PHE 126 HA -0.17 0.37 0.61 -0.75 4.62 4.68 1aweA12 PHE 126 HB3 -0.10 -0.04 -0.10 -0.04 3.06 2.77 1aweA12 PHE 126 HD2 -0.04 0.05 -0.20 -0.04 7.28 7.05 1aweA12 PHE 126 HE2 -0.10 0.06 -0.14 -0.04 7.38 7.16 1aweA12 PHE 126 HZ -0.10 0.03 -0.13 -0.04 7.32 7.07 1aweA12 PHE 126 HB2 -0.21 -0.05 0.03 -0.04 3.15 2.88 1aweA12 SER 127 H 0.13 0.18 0.34 -0.55 8.46 8.57 1aweA12 SER 127 HA -0.12 0.18 1.40 -0.75 4.49 5.20 1aweA12 SER 127 HB3 0.03 -0.06 0.12 -0.04 3.93 3.97 1aweA12 SER 127 HB2 0.01 0.01 0.09 -0.04 3.95 4.02 1aweA12 ALA 128 H -0.06 0.19 0.06 -0.55 8.40 8.04 1aweA12 ALA 128 HA -0.34 0.21 0.99 -0.75 4.34 4.45 1aweA12 ALA 128 HB3 -1.42 -0.00 -0.07 -0.04 1.41 -0.13 1aweA12 LYS 129 H -0.38 0.16 0.18 -0.55 8.42 7.82 1aweA12 LYS 129 HA -0.60 0.27 0.89 -0.75 4.32 4.13 1aweA12 LYS 129 HB3 -0.12 0.07 -0.04 -0.04 1.79 1.67 1aweA12 LYS 129 HG3 -0.05 0.05 0.01 -0.04 1.46 1.42 1aweA12 LYS 129 HD3 0.01 0.02 0.07 -0.04 1.68 1.74 1aweA12 LYS 129 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.95 1aweA12 LYS 129 HB2 -0.08 0.04 0.17 -0.04 1.87 1.97 1aweA12 LYS 129 HG2 -0.13 -0.08 0.01 -0.04 1.46 1.21 1aweA12 LYS 129 HD2 -0.05 0.01 -0.04 -0.04 1.69 1.57 1aweA12 LYS 129 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 1aweA12 SER 130 H -0.51 0.04 -0.05 -0.55 8.46 7.39 1aweA12 SER 130 HA -0.14 0.35 1.08 -0.75 4.49 5.02 1aweA12 SER 130 HB3 -0.20 -0.28 0.14 -0.04 3.93 3.54 1aweA12 SER 130 HB2 -0.30 0.01 0.18 -0.04 3.95 3.80 1aweA12 ALA 131 H -0.08 0.35 0.09 -0.55 8.40 8.21 1aweA12 ALA 131 HA -0.07 0.08 0.29 -0.75 4.34 3.88 1aweA12 ALA 131 HB3 -0.04 0.06 0.07 -0.04 1.41 1.46 1aweA12 GLU 132 H -0.13 0.02 -0.55 -0.55 8.60 7.39 1aweA12 GLU 132 HA -0.08 0.19 0.54 -0.75 4.29 4.18 1aweA12 GLU 132 HB3 -0.06 0.06 -0.07 -0.04 1.99 1.88 1aweA12 GLU 132 HG3 -0.03 0.05 -0.00 -0.04 2.34 2.32 1aweA12 GLU 132 HB2 -0.07 -0.03 0.07 -0.04 2.09 2.01 1aweA12 GLU 132 HG2 -0.04 0.02 -0.00 -0.04 2.34 2.27 1aweA12 GLU 133 H -0.31 0.07 -0.02 -0.55 8.60 7.80 1aweA12 GLU 133 HA -0.25 0.12 0.40 -0.75 4.29 3.80 1aweA12 GLU 133 HB3 -2.65 0.01 -0.03 -0.04 1.99 -0.72 1aweA12 GLU 133 HG3 -0.07 0.01 0.06 -0.04 2.34 2.29 1aweA12 GLU 133 HB2 -0.78 -0.07 0.24 -0.04 2.09 1.44 1aweA12 GLU 133 HG2 0.27 0.06 0.02 -0.04 2.34 2.65 1aweA12 LYS 134 H -0.52 0.73 -0.11 -0.55 8.42 7.97 1aweA12 LYS 134 HA -0.17 0.01 0.30 -0.75 4.32 3.72 1aweA12 LYS 134 HB3 -0.21 -0.03 -0.10 -0.04 1.79 1.41 1aweA12 LYS 134 HG3 -0.16 0.09 -0.29 -0.04 1.46 1.06 1aweA12 LYS 134 HD3 0.02 -0.04 -0.07 -0.04 1.68 1.55 1aweA12 LYS 134 HE3 -0.11 -0.01 -0.11 -0.04 2.99 2.71 1aweA12 LYS 134 HB2 -0.16 -0.00 -0.04 -0.04 1.87 1.62 1aweA12 LYS 134 HG2 -0.14 0.03 0.06 -0.04 1.46 1.37 1aweA12 LYS 134 HD2 -0.00 -0.04 -0.11 -0.04 1.69 1.50 1aweA12 LYS 134 HE2 -0.06 0.05 -0.02 -0.04 2.99 2.92 1aweA12 ASN 135 H -0.17 0.29 -0.51 -0.55 8.53 7.59 1aweA12 ASN 135 HA -0.09 0.09 0.57 -0.75 4.76 4.57 1aweA12 ASN 135 HB3 -0.06 0.07 0.08 -0.04 2.79 2.84 1aweA12 ASN 135 HD21 -0.03 0.00 -0.15 -0.04 7.03 6.80 1aweA12 ASN 135 HD22 -0.04 0.03 -0.01 -0.04 7.74 7.68 1aweA12 ASN 135 HB2 -0.08 0.20 0.18 -0.04 2.88 3.14 1aweA12 ASN 136 H -0.06 0.82 0.08 -0.55 8.53 8.83 1aweA12 ASN 136 HA 0.04 0.06 0.49 -0.75 4.76 4.60 1aweA12 ASN 136 HB3 0.17 -0.03 -0.06 -0.04 2.79 2.83 1aweA12 ASN 136 HD21 -0.01 0.06 0.01 -0.04 7.03 7.05 1aweA12 ASN 136 HD22 0.01 0.02 -0.02 -0.04 7.74 7.71 1aweA12 ASN 136 HB2 0.02 0.17 0.09 -0.04 2.88 3.13 1aweA12 TRP 137 H 0.18 0.61 -0.31 -0.55 7.97 7.90 1aweA12 TRP 137 HA -0.02 0.03 0.43 -0.75 4.62 4.30 1aweA12 TRP 137 HB3 0.12 -0.09 -0.11 -0.04 3.23 3.10 1aweA12 TRP 137 HD1 -0.03 -0.02 -0.20 -0.04 7.22 6.93 1aweA12 TRP 137 HE1 -0.05 0.01 -0.07 -0.04 10.20 10.04 1aweA12 TRP 137 HE3 0.31 0.02 -0.22 -0.04 7.59 7.66 1aweA12 TRP 137 HZ2 -0.12 0.07 0.03 -0.04 7.44 7.37 1aweA12 TRP 137 HZ3 -0.15 -0.13 -0.81 -0.04 7.13 6.01 1aweA12 TRP 137 HH2 -0.14 0.25 0.28 -0.04 7.19 7.53 1aweA12 TRP 137 HB2 0.08 -0.00 0.09 -0.04 3.23 3.36 1aweA12 MET 138 H 0.11 0.37 -0.25 -0.55 8.47 8.14 1aweA12 MET 138 HA 0.11 0.05 0.54 -0.75 4.52 4.46 1aweA12 MET 138 HB3 -0.08 -0.05 0.05 -0.04 2.03 1.92 1aweA12 MET 138 HG3 -0.03 -0.07 0.25 -0.04 2.56 2.67 1aweA12 MET 138 HE3 -0.09 0.00 0.01 -0.04 2.10 1.97 1aweA12 MET 138 HB2 -0.03 0.00 -0.02 -0.04 2.15 2.07 1aweA12 MET 138 HG2 -0.15 0.17 0.22 -0.04 2.63 2.82 1aweA12 ALA 139 H 0.00 0.75 0.03 -0.55 8.40 8.64 1aweA12 ALA 139 HA -0.09 0.03 0.34 -0.75 4.34 3.86 1aweA12 ALA 139 HB3 -0.03 -0.01 0.10 -0.04 1.41 1.42 1aweA12 ALA 140 H 0.05 0.36 -0.46 -0.55 8.40 7.80 1aweA12 ALA 140 HA 0.01 0.05 0.31 -0.75 4.34 3.96 1aweA12 ALA 140 HB3 0.06 0.01 0.05 -0.04 1.41 1.49 1aweA12 LEU 141 H 0.05 0.26 -0.52 -0.55 8.37 7.62 1aweA12 LEU 141 HA 0.05 0.01 0.43 -0.75 4.35 4.08 1aweA12 LEU 141 HB3 0.07 -0.06 -0.00 -0.04 1.64 1.62 1aweA12 LEU 141 HG 0.09 -0.04 -0.03 -0.04 1.64 1.62 1aweA12 LEU 141 HD13 0.11 0.04 -0.05 -0.04 0.93 0.99 1aweA12 LEU 141 HD23 0.15 -0.03 -0.18 -0.04 0.89 0.78 1aweA12 LEU 141 HB2 0.10 0.20 0.22 -0.04 1.64 2.12 1aweA12 ILE 142 H -0.02 0.88 0.05 -0.55 8.25 8.61 1aweA12 ILE 142 HA 0.02 -0.00 0.34 -0.75 4.18 3.78 1aweA12 ILE 142 HB -0.19 0.05 0.05 -0.04 1.89 1.75 1aweA12 ILE 142 HG13 -0.02 0.01 -0.00 -0.04 1.21 1.16 1aweA12 ILE 142 HG23 -0.45 0.00 -0.03 -0.04 0.93 0.41 1aweA12 ILE 142 HD13 0.06 -0.00 -0.01 -0.04 0.88 0.89 1aweA12 ILE 142 HG12 -0.01 0.04 0.01 -0.04 1.49 1.50 1aweA12 SER 143 H -0.07 0.24 -0.86 -0.55 8.46 7.21 1aweA12 SER 143 HA -0.18 0.02 0.40 -0.75 4.49 3.98 1aweA12 SER 143 HB3 -0.01 0.17 0.13 -0.04 3.93 4.18 1aweA12 SER 143 HB2 -0.06 0.09 0.05 -0.04 3.95 3.98 1aweA12 LEU 144 H 0.03 0.38 -0.07 -0.55 8.37 8.16 1aweA12 LEU 144 HA 0.06 0.09 0.50 -0.75 4.35 4.25 1aweA12 LEU 144 HB3 0.06 0.47 0.08 -0.04 1.64 2.21 1aweA12 LEU 144 HG 0.03 0.04 0.05 -0.04 1.64 1.73 1aweA12 LEU 144 HD13 0.04 -0.02 0.00 -0.04 0.93 0.91 1aweA12 LEU 144 HD23 0.03 -0.00 -0.03 -0.04 0.89 0.85 1aweA12 LEU 144 HB2 0.06 -0.05 0.21 -0.04 1.64 1.81 1aweA12 GLN 145 H 0.08 0.41 0.02 -0.55 8.47 8.44 1aweA12 GLN 145 HA 0.09 0.05 0.26 -0.75 4.36 4.01 1aweA12 GLN 145 HB3 0.15 0.02 0.00 -0.04 2.02 2.15 1aweA12 GLN 145 HG3 0.06 -0.08 0.26 -0.04 2.39 2.59 1aweA12 GLN 145 HE21 0.04 -0.02 0.06 -0.04 6.97 7.01 1aweA12 GLN 145 HE22 0.05 -0.07 0.04 -0.04 7.69 7.67 1aweA12 GLN 145 HB2 0.09 -0.20 0.14 -0.04 2.15 2.13 1aweA12 GLN 145 HG2 0.08 0.01 0.18 -0.04 2.40 2.63 1aweA12 TYR 146 H 0.25 0.13 -1.27 -0.55 8.29 6.85 1aweA12 TYR 146 HA 0.02 0.01 0.49 -0.75 4.56 4.32 1aweA12 TYR 146 HB3 0.01 -0.10 -0.03 -0.04 2.98 2.82 1aweA12 TYR 146 HD2 0.01 -0.06 -0.03 -0.04 7.15 7.02 1aweA12 TYR 146 HE2 0.01 -0.06 -0.01 -0.04 6.85 6.75 1aweA12 TYR 146 HB2 0.02 0.21 0.15 -0.04 3.06 3.40 1aweA12 ARG 147 H 0.13 0.88 -0.02 -0.55 8.46 8.90 1aweA12 ARG 147 HA 0.06 0.02 0.52 -0.75 4.34 4.19 1aweA12 ARG 147 HB3 0.04 -0.02 0.18 -0.04 1.80 1.95 1aweA12 ARG 147 HG3 0.08 -0.06 -0.05 -0.04 1.67 1.59 1aweA12 ARG 147 HD3 0.05 0.09 0.02 -0.04 3.22 3.33 1aweA12 ARG 147 HB2 0.07 0.13 0.22 -0.04 1.90 2.28 1aweA12 ARG 147 HG2 0.04 -0.02 0.05 -0.04 1.67 1.70 1aweA12 ARG 147 HD2 0.04 -0.09 -0.01 -0.04 3.22 3.12 1aweA12 SER 148 H 0.06 0.24 -0.81 -0.55 8.46 7.41 1aweA12 SER 148 HA 0.03 0.17 0.77 -0.75 4.49 4.71 1aweA12 SER 148 HB3 0.03 -0.06 0.22 -0.04 3.93 4.09 1aweA12 SER 148 HB2 0.06 -0.06 0.08 -0.04 3.95 3.98 1aweA12 THR 149 H 0.01 0.13 -0.58 -0.55 8.28 7.28 1aweA12 THR 149 HA -0.01 0.03 0.41 -0.75 4.39 4.07 1aweA12 THR 149 HB -0.03 -0.01 -0.39 -0.04 4.32 3.85 1aweA12 THR 149 HG23 -0.05 -0.03 -0.14 -0.04 1.22 0.95 1aweA12 LEU 150 H -0.02 0.31 0.14 -0.55 8.37 8.25 1aweA12 LEU 150 HA -0.02 0.18 0.87 -0.75 4.35 4.63 1aweA12 LEU 150 HB3 -0.07 -0.00 0.06 -0.04 1.64 1.59 1aweA12 LEU 150 HG 0.02 0.16 -0.07 -0.04 1.64 1.70 1aweA12 LEU 150 HD13 0.04 -0.02 0.02 -0.04 0.93 0.93 1aweA12 LEU 150 HD23 -0.13 -0.06 0.07 -0.04 0.89 0.72 1aweA12 LEU 150 HB2 -0.03 -0.12 0.19 -0.04 1.64 1.64 1aweA12 GLU 151 H 0.01 0.07 0.07 -0.55 8.60 8.20 1aweA12 GLU 151 HA 0.02 0.01 0.22 -0.75 4.29 3.78 1aweA12 GLU 151 HB3 0.03 0.20 0.10 -0.04 1.99 2.28 1aweA12 GLU 151 HG3 0.02 -0.03 0.07 -0.04 2.34 2.35 1aweA12 GLU 151 HB2 0.04 -0.02 -0.18 -0.04 2.09 1.88 1aweA12 GLU 151 HG2 0.02 0.02 0.05 -0.04 2.34 2.40