============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. PHE 10 1.000 4.746 -13.354 7.869 -99.200 -91.000 HIS 11 0.900 8.226 -7.000 6.721 -99.200 -91.000 HIS 22 0.900 4.538 -3.864 10.878 -99.200 -91.000 TYR 32 0.840 14.697 -5.736 1.317 -99.200 -91.000 PHE 33 1.000 13.390 2.690 3.088 -99.200 -91.000 HIS 43 0.900 14.325 15.240 9.890 -99.200 -91.000 TYR 63 0.840 4.885 24.823 -1.424 -99.200 -91.000 PHE 66 1.000 4.053 17.768 0.026 -99.200 -91.000 PHE 79 1.000 3.771 10.725 12.863 -99.200 -91.000 PHE 80 1.000 10.552 7.042 11.377 -99.200 -91.000 TRP 92 1.040 11.779 0.604 -1.598 -99.200 -91.000 TRP6 92 1.020 11.436 -1.719 -1.632 -99.200 -91.000 PHE 99 1.000 -8.670 8.370 -2.805 -99.200 -91.000 TYR 104 0.840 -4.491 14.082 -9.515 -99.200 -91.000 PHE 117 1.000 -6.708 3.897 2.088 -99.200 -91.000 TYR 121 0.840 -7.575 9.123 14.718 -99.200 -91.000 HIS 124 0.900 -0.464 4.983 14.618 -99.200 -91.000 TRP 125 1.040 1.298 7.572 8.695 -99.200 -91.000 TRP6 125 1.020 1.906 6.180 6.906 -99.200 -91.000 PHE 126 1.000 -5.114 4.310 10.807 -99.200 -91.000 TRP 135 1.040 -9.606 -2.665 -3.039 -99.200 -91.000 TRP6 135 1.020 -8.132 -2.779 -4.863 -99.200 -91.000 PHE 136 1.000 -7.219 -8.475 2.205 -99.200 -91.000 TYR 152 0.840 -16.332 -1.137 5.561 -99.200 -91.000 PHE 156 1.000 -10.663 3.892 5.749 -99.200 -91.000 TYR 165 0.840 -10.490 16.460 2.074 -99.200 -91.000 PHE 168 1.000 -1.132 10.558 3.141 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2agaA9 GLY 1 HA2 -0.00 -0.06 0.20 -0.51 4.01 3.64 2agaA9 GLY 1 HA3 -0.00 -0.06 0.20 -0.51 4.01 3.64 2agaA9 PRO 2 HA -0.00 0.15 0.51 -0.51 4.44 4.59 2agaA9 PRO 2 HB2 -0.00 -0.16 -0.15 -0.04 2.28 1.92 2agaA9 PRO 2 HB3 -0.00 0.06 0.04 -0.04 2.02 2.08 2agaA9 PRO 2 HG2 -0.01 -0.18 -0.03 -0.04 2.03 1.77 2agaA9 PRO 2 HG3 -0.01 0.41 0.00 -0.04 2.03 2.39 2agaA9 PRO 2 HD2 -0.01 -0.05 0.14 -0.04 3.68 3.72 2agaA9 PRO 2 HD3 -0.01 0.32 0.14 -0.04 3.65 4.06 2agaA9 LEU 3 H -0.00 0.15 -0.33 -0.55 8.37 7.63 2agaA9 LEU 3 HA 0.00 0.01 0.29 -0.75 4.35 3.89 2agaA9 LEU 3 HB2 -0.00 0.15 0.40 -0.04 1.64 2.14 2agaA9 LEU 3 HB3 0.00 -0.08 0.05 -0.04 1.64 1.57 2agaA9 LEU 3 HG -0.00 0.04 -0.86 -0.04 1.64 0.78 2agaA9 LEU 3 HD13 -0.00 0.01 -0.03 -0.04 0.93 0.87 2agaA9 LEU 3 HD23 -0.00 -0.02 -0.06 -0.04 0.89 0.78 2agaA9 GLY 4 H -0.00 0.51 -0.76 -0.55 8.43 7.63 2agaA9 GLY 4 HA2 0.01 0.07 0.58 -0.51 4.01 4.16 2agaA9 GLY 4 HA3 0.00 0.06 0.26 -0.51 4.01 3.82 2agaA9 SER 5 H -0.01 0.22 -0.01 -0.55 8.46 8.11 2agaA9 SER 5 HA -0.01 0.17 0.35 -0.75 4.49 4.24 2agaA9 SER 5 HB2 -0.05 -0.03 -0.17 -0.04 3.95 3.67 2agaA9 SER 5 HB3 -0.04 0.20 -0.13 -0.04 3.93 3.93 2agaA9 MET 6 H -0.01 0.09 -0.27 -0.55 8.47 7.73 2agaA9 MET 6 HA -0.02 0.02 0.24 -0.75 4.52 4.01 2agaA9 MET 6 HB2 0.02 -0.00 -0.07 -0.04 2.15 2.06 2agaA9 MET 6 HB3 0.02 0.06 0.03 -0.04 2.03 2.11 2agaA9 MET 6 HG2 0.05 0.05 0.02 -0.04 2.63 2.71 2agaA9 MET 6 HG3 0.02 -0.10 -0.00 -0.04 2.56 2.44 2agaA9 MET 6 HE3 0.29 -0.06 -0.01 -0.04 2.10 2.28 2agaA9 GLU 7 H -0.00 0.31 -1.14 -0.55 8.60 7.22 2agaA9 GLU 7 HA -0.02 -0.00 0.32 -0.75 4.29 3.83 2agaA9 GLU 7 HB2 -0.01 -0.06 0.02 -0.04 2.09 2.00 2agaA9 GLU 7 HB3 -0.01 0.05 0.12 -0.04 1.99 2.12 2agaA9 GLU 7 HG2 0.00 0.04 0.17 -0.04 2.34 2.51 2agaA9 GLU 7 HG3 0.01 -0.08 0.00 -0.04 2.34 2.23 2agaA9 SER 8 H 0.02 0.41 -0.18 -0.55 8.46 8.16 2agaA9 SER 8 HA -0.05 0.24 0.84 -0.75 4.49 4.77 2agaA9 SER 8 HB2 0.04 -0.02 -0.09 -0.04 3.95 3.84 2agaA9 SER 8 HB3 0.12 -0.05 0.14 -0.04 3.93 4.10 2agaA9 ILE 9 H 0.05 0.43 -0.27 -0.55 8.25 7.92 2agaA9 ILE 9 HA 0.14 0.04 0.84 -0.75 4.18 4.45 2agaA9 ILE 9 HB 0.01 0.07 0.09 -0.04 1.89 2.02 2agaA9 ILE 9 HG12 -0.05 -0.09 -0.09 -0.04 1.49 1.21 2agaA9 ILE 9 HG13 -0.01 0.29 -0.44 -0.04 1.21 1.01 2agaA9 ILE 9 HG23 -0.03 -0.01 -0.18 -0.04 0.93 0.67 2agaA9 ILE 9 HD13 -0.17 -0.05 -0.32 -0.04 0.88 0.30 2agaA9 PHE 10 H 0.12 0.18 0.08 -0.55 8.34 8.17 2agaA9 PHE 10 HA -0.04 0.01 0.23 -0.75 4.62 4.06 2agaA9 PHE 10 HB2 0.04 -0.11 0.18 -0.04 3.15 3.23 2agaA9 PHE 10 HB3 0.01 0.51 0.16 -0.04 3.06 3.70 2agaA9 PHE 10 HD2 0.04 -0.18 -0.50 -0.04 7.28 6.60 2agaA9 PHE 10 HE2 0.03 -0.03 -0.12 -0.04 7.38 7.22 2agaA9 PHE 10 HZ 0.02 -0.05 -0.05 -0.04 7.32 7.20 2agaA9 HIS 11 H 0.07 0.18 0.05 -0.55 8.41 8.17 2agaA9 HIS 11 HA -0.29 0.05 0.68 -0.75 4.63 4.31 2agaA9 HIS 11 HB2 -0.01 -0.08 0.08 -0.04 3.26 3.21 2agaA9 HIS 11 HB3 -0.15 0.06 -0.40 -0.04 3.20 2.67 2agaA9 HIS 11 HD2 -0.07 -0.12 0.04 -0.04 6.97 6.78 2agaA9 HIS 11 HE1 -0.08 0.02 -0.84 -0.04 7.75 6.81 2agaA9 GLU 12 H -0.04 0.07 0.24 -0.55 8.60 8.32 2agaA9 GLU 12 HA -0.32 0.12 0.50 -0.75 4.29 3.84 2agaA9 GLU 12 HB2 -0.03 0.07 0.11 -0.04 2.09 2.20 2agaA9 GLU 12 HB3 -0.08 -0.16 0.21 -0.04 1.99 1.92 2agaA9 GLU 12 HG2 0.06 -0.05 -0.03 -0.04 2.34 2.28 2agaA9 GLU 12 HG3 0.05 -0.16 0.16 -0.04 2.34 2.35 2agaA9 LYS 13 H -0.05 -0.02 -0.14 -0.55 8.42 7.66 2agaA9 LYS 13 HA -0.06 0.26 0.91 -0.75 4.32 4.68 2agaA9 LYS 13 HB2 -0.18 0.06 0.21 -0.04 1.87 1.91 2agaA9 LYS 13 HB3 -0.15 -0.05 0.16 -0.04 1.79 1.70 2agaA9 LYS 13 HG2 -0.04 0.04 0.02 -0.04 1.46 1.43 2agaA9 LYS 13 HG3 -0.03 0.03 -0.22 -0.04 1.46 1.20 2agaA9 LYS 13 HD2 0.01 0.06 -0.02 -0.04 1.69 1.69 2agaA9 LYS 13 HD3 -0.16 -0.07 -0.02 -0.04 1.68 1.39 2agaA9 LYS 13 HE2 -0.25 -0.07 -0.03 -0.04 2.99 2.59 2agaA9 LYS 13 HE3 -0.10 0.01 -0.00 -0.04 2.99 2.86 2agaA9 GLN 14 H -0.31 0.13 0.17 -0.55 8.47 7.91 2agaA9 GLN 14 HA -0.05 0.23 0.71 -0.75 4.36 4.50 2agaA9 GLN 14 HB2 -0.07 0.02 0.08 -0.04 2.15 2.14 2agaA9 GLN 14 HB3 -0.13 0.02 0.09 -0.04 2.02 1.96 2agaA9 GLN 14 HG2 -0.16 -0.20 -0.25 -0.04 2.40 1.74 2agaA9 GLN 14 HG3 -0.13 0.01 0.01 -0.04 2.39 2.23 2agaA9 GLN 14 HE21 -0.32 -0.16 -0.03 -0.04 6.97 6.42 2agaA9 GLN 14 HE22 -0.92 0.19 0.12 -0.04 7.69 7.05 2agaA9 GLU 15 H 0.04 0.20 0.05 -0.55 8.60 8.34 2agaA9 GLU 15 HA 0.24 0.15 0.98 -0.75 4.29 4.91 2agaA9 GLU 15 HB2 0.25 0.07 0.21 -0.04 2.09 2.58 2agaA9 GLU 15 HB3 0.40 -0.01 0.02 -0.04 1.99 2.36 2agaA9 GLU 15 HG2 0.17 0.02 0.06 -0.04 2.34 2.56 2agaA9 GLU 15 HG3 0.10 -0.02 0.13 -0.04 2.34 2.51 2agaA9 GLY 16 H 0.07 0.09 -0.23 -0.55 8.43 7.81 2agaA9 GLY 16 HA2 0.05 0.11 0.32 -0.51 4.01 3.98 2agaA9 GLY 16 HA3 0.10 -0.08 0.32 -0.51 4.01 3.84 2agaA9 SER 17 H 0.06 0.06 0.01 -0.55 8.46 8.04 2agaA9 SER 17 HA -0.21 -0.09 0.34 -0.75 4.49 3.77 2agaA9 SER 17 HB2 -0.39 0.22 0.38 -0.04 3.95 4.11 2agaA9 SER 17 HB3 -0.10 0.00 -0.24 -0.04 3.93 3.56 2agaA9 LEU 18 H -0.00 0.14 0.03 -0.55 8.37 7.99 2agaA9 LEU 18 HA -0.02 0.18 0.46 -0.75 4.35 4.21 2agaA9 LEU 18 HB2 0.01 0.01 0.06 -0.04 1.64 1.68 2agaA9 LEU 18 HB3 0.02 0.34 0.17 -0.04 1.64 2.13 2agaA9 LEU 18 HG 0.10 -0.16 -0.08 -0.04 1.64 1.45 2agaA9 LEU 18 HD13 0.15 0.00 -0.09 -0.04 0.93 0.95 2agaA9 LEU 18 HD23 0.08 0.01 -0.06 -0.04 0.89 0.88 2agaA9 CYS 19 H 0.11 0.06 0.12 -0.55 8.50 8.25 2agaA9 CYS 19 HA 0.06 0.50 0.92 -0.75 4.58 5.30 2agaA9 CYS 19 HB2 0.40 -0.00 0.01 -0.04 2.97 3.33 2agaA9 CYS 19 HB3 0.36 -0.17 0.13 -0.04 2.97 3.25 2agaA9 ALA 20 H 0.06 0.17 0.19 -0.55 8.40 8.27 2agaA9 ALA 20 HA -0.34 0.16 0.39 -0.75 4.34 3.80 2agaA9 ALA 20 HB3 -0.93 0.06 0.05 -0.04 1.41 0.54 2agaA9 GLN 21 H 0.17 -0.02 -0.59 -0.55 8.47 7.49 2agaA9 GLN 21 HA -0.02 0.10 0.21 -0.75 4.36 3.89 2agaA9 GLN 21 HB2 0.03 -0.03 -0.05 -0.04 2.15 2.05 2agaA9 GLN 21 HB3 0.12 -0.02 -0.14 -0.04 2.02 1.93 2agaA9 GLN 21 HG2 -0.05 0.00 -0.09 -0.04 2.40 2.22 2agaA9 GLN 21 HG3 -0.23 0.05 -0.16 -0.04 2.39 2.01 2agaA9 GLN 21 HE21 0.10 0.07 -0.18 -0.04 6.97 6.92 2agaA9 GLN 21 HE22 0.11 -0.04 -0.42 -0.04 7.69 7.30 2agaA9 HIS 22 H 0.15 0.61 -0.39 -0.55 8.41 8.23 2agaA9 HIS 22 HA 0.08 0.03 0.27 -0.75 4.63 4.26 2agaA9 HIS 22 HB2 0.05 -0.15 -0.05 -0.04 3.26 3.07 2agaA9 HIS 22 HB3 -0.00 0.16 0.08 -0.04 3.20 3.39 2agaA9 HIS 22 HD2 -0.04 -0.04 -0.13 -0.04 6.97 6.72 2agaA9 HIS 22 HE1 0.10 0.05 -0.11 -0.04 7.75 7.76 2agaA9 CYS 23 H -0.03 0.26 -0.11 -0.55 8.50 8.07 2agaA9 CYS 23 HA -0.34 0.08 0.33 -0.75 4.58 3.89 2agaA9 CYS 23 HB2 -0.17 0.07 0.12 -0.04 2.97 2.95 2agaA9 CYS 23 HB3 -0.12 0.03 -0.06 -0.04 2.97 2.78 2agaA9 LEU 24 H -0.09 0.36 -0.30 -0.55 8.37 7.80 2agaA9 LEU 24 HA -0.14 0.07 0.31 -0.75 4.35 3.85 2agaA9 LEU 24 HB2 -0.04 -0.06 -0.08 -0.04 1.64 1.42 2agaA9 LEU 24 HB3 -0.09 0.00 0.07 -0.04 1.64 1.58 2agaA9 LEU 24 HG -0.23 0.09 -0.28 -0.04 1.64 1.18 2agaA9 LEU 24 HD13 -0.19 0.00 -0.09 -0.04 0.93 0.61 2agaA9 LEU 24 HD23 -0.36 -0.03 -0.13 -0.04 0.89 0.32 2agaA9 ASN 25 H -0.06 0.88 -0.11 -0.55 8.53 8.70 2agaA9 ASN 25 HA 0.06 0.10 0.23 -0.75 4.76 4.39 2agaA9 ASN 25 HB2 0.39 0.13 0.08 -0.04 2.88 3.43 2agaA9 ASN 25 HB3 0.42 -0.00 -0.09 -0.04 2.79 3.08 2agaA9 ASN 25 HD21 0.23 0.11 -0.08 -0.04 7.03 7.25 2agaA9 ASN 25 HD22 0.21 -0.07 -0.18 -0.04 7.74 7.66 2agaA9 ASN 26 H -0.45 0.49 -0.28 -0.55 8.53 7.74 2agaA9 ASN 26 HA -1.09 -0.09 0.41 -0.75 4.76 3.23 2agaA9 ASN 26 HB2 -0.46 0.06 0.06 -0.04 2.88 2.50 2agaA9 ASN 26 HB3 -0.39 0.02 -0.16 -0.04 2.79 2.21 2agaA9 ASN 26 HD21 -0.90 0.43 -0.10 -0.04 7.03 6.42 2agaA9 ASN 26 HD22 -0.57 -0.09 -0.10 -0.04 7.74 6.94 2agaA9 LEU 27 H -0.25 0.73 -0.18 -0.55 8.37 8.12 2agaA9 LEU 27 HA -0.13 0.02 0.36 -0.75 4.35 3.84 2agaA9 LEU 27 HB2 -0.11 -0.08 -0.04 -0.04 1.64 1.36 2agaA9 LEU 27 HB3 -0.16 -0.04 0.12 -0.04 1.64 1.52 2agaA9 LEU 27 HG -0.12 0.09 -0.33 -0.04 1.64 1.24 2agaA9 LEU 27 HD13 -0.03 -0.01 -0.10 -0.04 0.93 0.76 2agaA9 LEU 27 HD23 -0.09 -0.03 -0.16 -0.04 0.89 0.57 2agaA9 LEU 28 H -0.27 0.82 -0.18 -0.55 8.37 8.20 2agaA9 LEU 28 HA -0.39 0.07 0.44 -0.75 4.35 3.71 2agaA9 LEU 28 HB2 -0.53 0.12 0.02 -0.04 1.64 1.20 2agaA9 LEU 28 HB3 -1.29 -0.01 -0.05 -0.04 1.64 0.25 2agaA9 LEU 28 HG -3.01 0.05 0.00 -0.04 1.64 -1.36 2agaA9 LEU 28 HD13 -0.48 -0.00 -0.14 -0.04 0.93 0.26 2agaA9 LEU 28 HD23 -1.39 -0.02 -0.13 -0.04 0.89 -0.70 2agaA9 GLN 29 H -0.13 0.05 -1.02 -0.55 8.47 6.82 2agaA9 GLN 29 HA -0.04 -0.09 0.37 -0.75 4.36 3.85 2agaA9 GLN 29 HB2 0.01 -0.12 -0.31 -0.04 2.15 1.69 2agaA9 GLN 29 HB3 0.09 0.20 -0.49 -0.04 2.02 1.78 2agaA9 GLN 29 HG2 0.13 -0.15 -0.25 -0.04 2.40 2.08 2agaA9 GLN 29 HG3 0.07 0.08 0.08 -0.04 2.39 2.57 2agaA9 GLN 29 HE21 0.19 -0.12 -0.02 -0.04 6.97 6.98 2agaA9 GLN 29 HE22 0.17 -0.03 0.09 -0.04 7.69 7.88 2agaA9 GLY 30 H 0.20 0.03 0.09 -0.55 8.43 8.21 2agaA9 GLY 30 HA2 0.03 -0.12 0.36 -0.51 4.01 3.78 2agaA9 GLY 30 HA3 0.23 0.27 0.87 -0.51 4.01 4.86 2agaA9 GLU 31 H 0.12 0.38 -0.23 -0.55 8.60 8.32 2agaA9 GLU 31 HA 0.17 -0.00 0.27 -0.75 4.29 3.97 2agaA9 GLU 31 HB2 -0.09 -0.09 0.17 -0.04 2.09 2.05 2agaA9 GLU 31 HB3 -0.18 0.11 0.46 -0.04 1.99 2.34 2agaA9 GLU 31 HG2 -0.37 0.14 -0.20 -0.04 2.34 1.87 2agaA9 GLU 31 HG3 -0.87 -0.04 -0.61 -0.04 2.34 0.78 2agaA9 TYR 32 H -0.37 0.12 0.05 -0.55 8.29 7.54 2agaA9 TYR 32 HA 0.03 -0.00 0.30 -0.75 4.56 4.13 2agaA9 TYR 32 HB2 0.15 0.20 0.14 -0.04 3.06 3.51 2agaA9 TYR 32 HB3 -0.06 0.01 0.14 -0.04 2.98 3.02 2agaA9 TYR 32 HD2 0.29 0.15 -0.23 -0.04 7.15 7.32 2agaA9 TYR 32 HE2 0.16 0.29 0.07 -0.04 6.85 7.32 2agaA9 PHE 33 H 0.18 0.12 -0.21 -0.55 8.34 7.88 2agaA9 PHE 33 HA 0.11 0.08 0.53 -0.75 4.62 4.58 2agaA9 PHE 33 HB2 0.17 0.17 -0.42 -0.04 3.15 3.02 2agaA9 PHE 33 HB3 0.06 -0.11 -0.21 -0.04 3.06 2.75 2agaA9 PHE 33 HD2 0.14 -0.08 -0.03 -0.04 7.28 7.27 2agaA9 PHE 33 HE2 0.21 0.01 -0.05 -0.04 7.38 7.51 2agaA9 PHE 33 HZ 0.20 0.01 -0.01 -0.04 7.32 7.48 2agaA9 SER 34 H 0.32 0.15 0.11 -0.55 8.46 8.48 2agaA9 SER 34 HA 0.10 0.31 0.96 -0.75 4.49 5.12 2agaA9 SER 34 HB2 0.09 0.06 0.02 -0.04 3.95 4.08 2agaA9 SER 34 HB3 0.07 -0.23 0.05 -0.04 3.93 3.78 2agaA9 PRO 35 HA -0.11 0.09 0.54 -0.51 4.44 4.45 2agaA9 PRO 35 HB2 0.39 0.10 -0.01 -0.04 2.28 2.72 2agaA9 PRO 35 HB3 0.42 0.01 0.05 -0.04 2.02 2.46 2agaA9 PRO 35 HG2 0.12 0.09 0.12 -0.04 2.03 2.32 2agaA9 PRO 35 HG3 0.13 0.12 0.08 -0.04 2.03 2.31 2agaA9 PRO 35 HD2 0.08 0.11 0.24 -0.04 3.68 4.06 2agaA9 PRO 35 HD3 0.09 0.23 0.22 -0.04 3.65 4.15 2agaA9 VAL 36 H 0.09 0.23 0.05 -0.55 8.24 8.06 2agaA9 VAL 36 HA 0.09 0.12 0.40 -0.75 4.13 3.97 2agaA9 VAL 36 HB 0.04 -0.02 0.08 -0.04 2.12 2.18 2agaA9 VAL 36 HG13 0.02 0.03 -0.05 -0.04 0.97 0.92 2agaA9 VAL 36 HG23 0.06 0.03 0.06 -0.04 0.95 1.06 2agaA9 GLU 37 H 0.01 0.03 -0.43 -0.55 8.60 7.67 2agaA9 GLU 37 HA 0.01 0.12 0.34 -0.75 4.29 4.01 2agaA9 GLU 37 HB2 0.19 0.09 0.00 -0.04 2.09 2.33 2agaA9 GLU 37 HB3 0.16 0.12 0.03 -0.04 1.99 2.26 2agaA9 GLU 37 HG2 0.06 0.03 -0.02 -0.04 2.34 2.36 2agaA9 GLU 37 HG3 0.10 -0.19 -0.00 -0.04 2.34 2.21 2agaA9 LEU 38 H -0.32 0.26 -0.34 -0.55 8.37 7.43 2agaA9 LEU 38 HA -0.35 0.07 0.41 -0.75 4.35 3.74 2agaA9 LEU 38 HB2 -1.03 0.12 0.22 -0.04 1.64 0.92 2agaA9 LEU 38 HB3 -2.35 -0.01 0.05 -0.04 1.64 -0.71 2agaA9 LEU 38 HG -0.43 -0.07 -0.00 -0.04 1.64 1.10 2agaA9 LEU 38 HD13 -0.56 0.04 -0.09 -0.04 0.93 0.28 2agaA9 LEU 38 HD23 -0.37 -0.02 -0.06 -0.04 0.89 0.40 2agaA9 SER 39 H -0.22 0.50 -0.12 -0.55 8.46 8.08 2agaA9 SER 39 HA 0.04 -0.02 0.42 -0.75 4.49 4.18 2agaA9 SER 39 HB2 0.24 0.01 0.15 -0.04 3.95 4.31 2agaA9 SER 39 HB3 -0.11 0.11 0.09 -0.04 3.93 3.98 2agaA9 SER 40 H -0.13 0.54 -0.13 -0.55 8.46 8.19 2agaA9 SER 40 HA -0.19 0.05 0.45 -0.75 4.49 4.04 2agaA9 SER 40 HB2 -0.01 0.00 -0.01 -0.04 3.95 3.89 2agaA9 SER 40 HB3 -0.05 -0.01 0.08 -0.04 3.93 3.92 2agaA9 ILE 41 H -0.08 0.52 -0.23 -0.55 8.25 7.91 2agaA9 ILE 41 HA 0.03 0.06 0.51 -0.75 4.18 4.02 2agaA9 ILE 41 HB -0.04 0.23 0.18 -0.04 1.89 2.22 2agaA9 ILE 41 HG12 0.06 -0.06 0.02 -0.04 1.49 1.47 2agaA9 ILE 41 HG13 0.09 0.02 -0.01 -0.04 1.21 1.28 2agaA9 ILE 41 HG23 -0.09 0.04 0.02 -0.04 0.93 0.87 2agaA9 ILE 41 HD13 0.12 0.04 -0.10 -0.04 0.88 0.90 2agaA9 ALA 42 H -0.03 0.88 0.08 -0.55 8.40 8.78 2agaA9 ALA 42 HA 0.06 -0.03 0.34 -0.75 4.34 3.94 2agaA9 ALA 42 HB3 0.12 0.03 0.11 -0.04 1.41 1.63 2agaA9 HIS 43 H 0.16 0.52 -0.28 -0.55 8.41 8.26 2agaA9 HIS 43 HA 0.03 0.04 0.47 -0.75 4.63 4.41 2agaA9 HIS 43 HB2 0.02 0.08 0.15 -0.04 3.26 3.48 2agaA9 HIS 43 HB3 0.02 -0.02 0.05 -0.04 3.20 3.20 2agaA9 HIS 43 HD2 0.03 -0.23 -0.06 -0.04 6.97 6.66 2agaA9 HIS 43 HE1 0.02 -0.01 -0.03 -0.04 7.75 7.68 2agaA9 GLN 44 H 0.09 0.58 -0.15 -0.55 8.47 8.46 2agaA9 GLN 44 HA 0.06 0.04 0.54 -0.75 4.36 4.24 2agaA9 GLN 44 HB2 0.04 -0.04 0.11 -0.04 2.15 2.22 2agaA9 GLN 44 HB3 0.04 0.35 0.26 -0.04 2.02 2.63 2agaA9 GLN 44 HG2 0.04 -0.02 0.02 -0.04 2.40 2.40 2agaA9 GLN 44 HG3 0.04 0.09 0.17 -0.04 2.39 2.66 2agaA9 GLN 44 HE21 0.04 0.01 -0.07 -0.04 6.97 6.90 2agaA9 GLN 44 HE22 0.02 -0.01 -0.11 -0.04 7.69 7.55 2agaA9 LEU 45 H 0.05 1.32 0.14 -0.55 8.37 9.34 2agaA9 LEU 45 HA 0.02 0.02 0.45 -0.75 4.35 4.09 2agaA9 LEU 45 HB2 0.04 -0.02 0.07 -0.04 1.64 1.69 2agaA9 LEU 45 HB3 0.04 0.27 0.07 -0.04 1.64 1.98 2agaA9 LEU 45 HG 0.06 0.02 -0.23 -0.04 1.64 1.45 2agaA9 LEU 45 HD13 0.08 -0.04 -0.01 -0.04 0.93 0.92 2agaA9 LEU 45 HD23 0.10 -0.01 -0.27 -0.04 0.89 0.66 2agaA9 ASP 46 H 0.07 0.51 -0.39 -0.55 8.40 8.04 2agaA9 ASP 46 HA 0.09 0.00 0.40 -0.75 4.63 4.37 2agaA9 ASP 46 HB2 0.06 0.13 0.28 -0.04 2.71 3.15 2agaA9 ASP 46 HB3 0.05 -0.04 -0.02 -0.04 2.70 2.64 2agaA9 GLU 47 H 0.04 0.51 -0.18 -0.55 8.60 8.42 2agaA9 GLU 47 HA 0.02 0.06 0.54 -0.75 4.29 4.15 2agaA9 GLU 47 HB2 0.04 0.18 0.28 -0.04 2.09 2.55 2agaA9 GLU 47 HB3 0.02 -0.03 0.02 -0.04 1.99 1.96 2agaA9 GLU 47 HG2 0.02 -0.04 0.06 -0.04 2.34 2.33 2agaA9 GLU 47 HG3 0.02 0.05 0.07 -0.04 2.34 2.44 2agaA9 GLU 48 H 0.01 1.09 0.12 -0.55 8.60 9.28 2agaA9 GLU 48 HA -0.02 0.02 0.46 -0.75 4.29 4.00 2agaA9 GLU 48 HB2 0.00 0.22 0.16 -0.04 2.09 2.43 2agaA9 GLU 48 HB3 -0.02 -0.02 -0.03 -0.04 1.99 1.89 2agaA9 GLU 48 HG2 0.01 -0.00 -0.00 -0.04 2.34 2.30 2agaA9 GLU 48 HG3 -0.01 -0.03 0.05 -0.04 2.34 2.32 2agaA9 GLU 49 H -0.04 0.78 -0.11 -0.55 8.60 8.68 2agaA9 GLU 49 HA -0.17 0.00 0.43 -0.75 4.29 3.79 2agaA9 GLU 49 HB2 -0.10 -0.04 0.16 -0.04 2.09 2.06 2agaA9 GLU 49 HB3 -0.11 0.07 0.16 -0.04 1.99 2.06 2agaA9 GLU 49 HG2 -1.12 -0.02 -0.07 -0.04 2.34 1.09 2agaA9 GLU 49 HG3 -0.63 -0.07 0.02 -0.04 2.34 1.62 2agaA9 ARG 50 H -0.06 0.40 -0.43 -0.55 8.46 7.82 2agaA9 ARG 50 HA -0.14 0.03 0.47 -0.75 4.34 3.95 2agaA9 ARG 50 HB2 0.06 -0.03 0.15 -0.04 1.90 2.04 2agaA9 ARG 50 HB3 0.01 0.12 0.33 -0.04 1.80 2.22 2agaA9 ARG 50 HG2 0.04 0.01 -0.34 -0.04 1.67 1.34 2agaA9 ARG 50 HG3 0.13 -0.06 -0.02 -0.04 1.67 1.67 2agaA9 ARG 50 HD2 0.08 -0.03 -0.02 -0.04 3.22 3.21 2agaA9 ARG 50 HD3 0.07 -0.00 0.00 -0.04 3.22 3.25 2agaA9 MET 51 H -0.03 0.88 0.03 -0.55 8.47 8.80 2agaA9 MET 51 HA -0.01 0.04 0.52 -0.75 4.52 4.32 2agaA9 MET 51 HB2 -0.01 -0.05 0.06 -0.04 2.15 2.11 2agaA9 MET 51 HB3 -0.00 0.04 0.15 -0.04 2.03 2.18 2agaA9 MET 51 HG2 -0.03 0.06 0.45 -0.04 2.63 3.07 2agaA9 MET 51 HG3 -0.03 0.02 -0.01 -0.04 2.56 2.50 2agaA9 MET 51 HE3 -0.01 -0.01 -0.04 -0.04 2.10 2.01 2agaA9 ARG 52 H -0.07 0.94 0.08 -0.55 8.46 8.86 2agaA9 ARG 52 HA -0.05 0.01 0.38 -0.75 4.34 3.93 2agaA9 ARG 52 HB2 -0.06 -0.06 0.04 -0.04 1.90 1.77 2agaA9 ARG 52 HB3 -0.06 0.03 0.16 -0.04 1.80 1.89 2agaA9 ARG 52 HG2 -0.11 -0.12 -0.11 -0.04 1.67 1.30 2agaA9 ARG 52 HG3 -0.15 -0.13 0.27 -0.04 1.67 1.62 2agaA9 ARG 52 HD2 -0.21 -0.00 -0.04 -0.04 3.22 2.93 2agaA9 ARG 52 HD3 -0.12 -0.04 -0.78 -0.04 3.22 2.24 2agaA9 MET 53 H -0.19 0.50 -0.32 -0.55 8.47 7.92 2agaA9 MET 53 HA -0.18 -0.00 0.44 -0.75 4.52 4.03 2agaA9 MET 53 HB2 -0.46 -0.16 0.02 -0.04 2.15 1.51 2agaA9 MET 53 HB3 -0.41 0.15 0.18 -0.04 2.03 1.91 2agaA9 MET 53 HG2 -0.37 0.07 0.25 -0.04 2.63 2.54 2agaA9 MET 53 HG3 -0.86 -0.08 -0.30 -0.04 2.56 1.28 2agaA9 MET 53 HE3 -0.70 -0.04 -0.09 -0.04 2.10 1.23 2agaA9 ALA 54 H -0.13 0.51 -0.30 -0.55 8.40 7.93 2agaA9 ALA 54 HA 0.06 -0.00 0.39 -0.75 4.34 4.04 2agaA9 ALA 54 HB3 0.07 -0.03 0.17 -0.04 1.41 1.58 2agaA9 GLU 55 H -0.03 1.08 0.04 -0.55 8.60 9.14 2agaA9 GLU 55 HA 0.00 0.04 0.49 -0.75 4.29 4.07 2agaA9 GLU 55 HB2 -0.01 -0.07 0.08 -0.04 2.09 2.05 2agaA9 GLU 55 HB3 -0.01 -0.04 0.12 -0.04 1.99 2.01 2agaA9 GLU 55 HG2 -0.03 -0.11 -0.16 -0.04 2.34 2.00 2agaA9 GLU 55 HG3 -0.04 0.12 0.17 -0.04 2.34 2.55 2agaA9 GLY 56 H -0.05 0.36 -0.45 -0.55 8.43 7.74 2agaA9 GLY 56 HA2 -0.02 0.06 0.52 -0.51 4.01 4.05 2agaA9 GLY 56 HA3 -0.04 0.05 0.38 -0.51 4.01 3.89 2agaA9 GLY 57 H -0.01 0.33 -0.86 -0.55 8.43 7.33 2agaA9 GLY 57 HA2 0.02 0.10 0.35 -0.51 4.01 3.97 2agaA9 GLY 57 HA3 0.01 0.08 0.65 -0.51 4.01 4.24 2agaA9 VAL 58 H -0.05 0.20 -0.61 -0.55 8.24 7.23 2agaA9 VAL 58 HA -0.08 0.02 0.25 -0.75 4.13 3.57 2agaA9 VAL 58 HB -0.31 -0.01 -0.09 -0.04 2.12 1.66 2agaA9 VAL 58 HG13 0.08 -0.03 -0.50 -0.04 0.97 0.48 2agaA9 VAL 58 HG23 -0.22 -0.07 -0.04 -0.04 0.95 0.58 2agaA9 THR 59 H 0.02 0.07 -1.25 -0.55 8.28 6.56 2agaA9 THR 59 HA 0.03 0.10 0.26 -0.75 4.39 4.03 2agaA9 THR 59 HB 0.02 0.09 0.02 -0.04 4.32 4.41 2agaA9 THR 59 HG23 0.02 -0.09 -0.37 -0.04 1.22 0.75 2agaA9 SER 60 H 0.11 0.24 -1.05 -0.55 8.46 7.21 2agaA9 SER 60 HA 0.20 0.02 0.35 -0.75 4.49 4.31 2agaA9 SER 60 HB2 0.06 -0.00 -0.29 -0.04 3.95 3.67 2agaA9 SER 60 HB3 0.05 0.08 0.21 -0.04 3.93 4.23 2agaA9 GLU 61 H 0.06 1.14 0.04 -0.55 8.60 9.30 2agaA9 GLU 61 HA 0.06 0.03 0.41 -0.75 4.29 4.04 2agaA9 GLU 61 HB2 0.05 -0.02 0.06 -0.04 2.09 2.14 2agaA9 GLU 61 HB3 0.05 -0.03 0.05 -0.04 1.99 2.02 2agaA9 GLU 61 HG2 0.04 -0.05 0.15 -0.04 2.34 2.44 2agaA9 GLU 61 HG3 0.04 0.25 0.23 -0.04 2.34 2.81 2agaA9 ASP 62 H 0.05 0.37 -0.22 -0.55 8.40 8.06 2agaA9 ASP 62 HA 0.05 0.02 0.33 -0.75 4.63 4.27 2agaA9 ASP 62 HB2 -0.02 0.24 0.06 -0.04 2.71 2.95 2agaA9 ASP 62 HB3 -0.08 -0.01 -0.06 -0.04 2.70 2.51 2agaA9 TYR 63 H 0.17 0.28 -0.55 -0.55 8.29 7.64 2agaA9 TYR 63 HA 0.09 0.03 0.46 -0.75 4.56 4.39 2agaA9 TYR 63 HB2 0.02 0.00 0.18 -0.04 3.06 3.22 2agaA9 TYR 63 HB3 0.05 0.04 0.07 -0.04 2.98 3.09 2agaA9 TYR 63 HD2 0.07 -0.02 0.00 -0.04 7.15 7.16 2agaA9 TYR 63 HE2 0.03 0.00 -0.03 -0.04 6.85 6.81 2agaA9 ARG 64 H 0.18 0.62 0.11 -0.55 8.46 8.82 2agaA9 ARG 64 HA 0.11 0.05 0.40 -0.75 4.34 4.15 2agaA9 ARG 64 HB2 0.06 0.03 0.05 -0.04 1.90 2.01 2agaA9 ARG 64 HB3 0.05 -0.00 0.06 -0.04 1.80 1.86 2agaA9 ARG 64 HG2 0.03 -0.01 0.01 -0.04 1.67 1.66 2agaA9 ARG 64 HG3 0.08 -0.02 0.08 -0.04 1.67 1.77 2agaA9 ARG 64 HD2 0.07 -0.03 -0.54 -0.04 3.22 2.68 2agaA9 ARG 64 HD3 0.05 -0.03 -0.04 -0.04 3.22 3.16 2agaA9 THR 65 H 0.11 0.68 -0.24 -0.55 8.28 8.27 2agaA9 THR 65 HA 0.01 0.05 0.49 -0.75 4.39 4.18 2agaA9 THR 65 HB 0.06 0.07 0.15 -0.04 4.32 4.56 2agaA9 THR 65 HG23 -0.05 -0.04 -0.10 -0.04 1.22 1.00 2agaA9 PHE 66 H 0.23 0.65 -0.02 -0.55 8.34 8.64 2agaA9 PHE 66 HA -0.04 0.01 0.61 -0.75 4.62 4.44 2agaA9 PHE 66 HB2 -0.03 -0.07 0.15 -0.04 3.15 3.16 2agaA9 PHE 66 HB3 -0.02 0.38 0.29 -0.04 3.06 3.67 2agaA9 PHE 66 HD2 0.03 0.08 -0.06 -0.04 7.28 7.29 2agaA9 PHE 66 HE2 0.03 -0.03 -0.05 -0.04 7.38 7.30 2agaA9 PHE 66 HZ 0.01 -0.05 -0.04 -0.04 7.32 7.19 2agaA9 LEU 67 H 0.25 0.70 -0.15 -0.55 8.37 8.62 2agaA9 LEU 67 HA -0.00 -0.08 0.36 -0.75 4.35 3.88 2agaA9 LEU 67 HB2 0.14 0.02 0.20 -0.04 1.64 1.96 2agaA9 LEU 67 HB3 0.07 -0.05 0.05 -0.04 1.64 1.67 2agaA9 LEU 67 HG 0.56 -0.00 0.08 -0.04 1.64 2.24 2agaA9 LEU 67 HD13 0.12 -0.09 -0.27 -0.04 0.93 0.65 2agaA9 LEU 67 HD23 0.17 -0.03 0.01 -0.04 0.89 1.00 2agaA9 GLN 68 H -0.10 0.10 -1.27 -0.55 8.47 6.65 2agaA9 GLN 68 HA -0.07 0.17 0.61 -0.75 4.36 4.32 2agaA9 GLN 68 HB2 -0.15 0.06 0.05 -0.04 2.15 2.07 2agaA9 GLN 68 HB3 -0.10 -0.07 0.10 -0.04 2.02 1.91 2agaA9 GLN 68 HG2 -0.01 0.32 0.02 -0.04 2.40 2.68 2agaA9 GLN 68 HG3 0.00 -0.11 0.04 -0.04 2.39 2.28 2agaA9 GLN 68 HE21 0.01 -0.04 -0.38 -0.04 6.97 6.52 2agaA9 GLN 68 HE22 0.01 -0.05 -0.13 -0.04 7.69 7.48 2agaA9 GLN 69 H -0.39 0.89 -0.07 -0.55 8.47 8.35 2agaA9 GLN 69 HA -0.14 0.03 0.69 -0.75 4.36 4.18 2agaA9 GLN 69 HB2 -0.68 0.05 0.13 -0.04 2.15 1.60 2agaA9 GLN 69 HB3 0.07 -0.20 -0.01 -0.04 2.02 1.84 2agaA9 GLN 69 HG2 -0.24 -0.05 -0.02 -0.04 2.40 2.05 2agaA9 GLN 69 HG3 -0.37 0.14 0.29 -0.04 2.39 2.41 2agaA9 GLN 69 HE21 0.07 0.09 0.12 -0.04 6.97 7.21 2agaA9 GLN 69 HE22 0.11 -0.00 0.15 -0.04 7.69 7.90 2agaA9 PRO 70 HA -0.06 -0.05 0.48 -0.51 4.44 4.31 2agaA9 PRO 70 HB2 -0.02 -0.06 0.10 -0.04 2.28 2.26 2agaA9 PRO 70 HB3 -0.05 -0.05 0.13 -0.04 2.02 2.00 2agaA9 PRO 70 HG2 -0.10 0.15 0.02 -0.04 2.03 2.05 2agaA9 PRO 70 HG3 -0.30 -0.00 0.02 -0.04 2.03 1.70 2agaA9 PRO 70 HD2 -0.35 0.13 -0.28 -0.04 3.68 3.14 2agaA9 PRO 70 HD3 -1.05 0.19 0.20 -0.04 3.65 2.95 2agaA9 SER 71 H 0.02 -0.24 0.15 -0.55 8.46 7.85 2agaA9 SER 71 HA 0.01 0.19 0.38 -0.75 4.49 4.32 2agaA9 SER 71 HB2 0.04 0.00 -0.47 -0.04 3.95 3.47 2agaA9 SER 71 HB3 0.05 -0.05 -0.14 -0.04 3.93 3.76 2agaA9 GLY 72 H 0.07 -0.00 0.05 -0.55 8.43 8.01 2agaA9 GLY 72 HA2 0.04 0.22 0.57 -0.51 4.01 4.33 2agaA9 GLY 72 HA3 0.08 0.08 0.30 -0.51 4.01 3.96 2agaA9 ASN 73 H 0.04 0.03 0.08 -0.55 8.53 8.13 2agaA9 ASN 73 HA 0.03 0.03 0.42 -0.75 4.76 4.48 2agaA9 ASN 73 HB2 -0.01 0.23 0.01 -0.04 2.88 3.08 2agaA9 ASN 73 HB3 -0.03 0.02 0.12 -0.04 2.79 2.86 2agaA9 ASN 73 HD21 -0.03 0.05 -0.06 -0.04 7.03 6.96 2agaA9 ASN 73 HD22 -0.01 0.03 -0.04 -0.04 7.74 7.68 2agaA9 MET 74 H -0.02 0.56 0.52 -0.55 8.47 8.99 2agaA9 MET 74 HA -0.29 -0.04 0.36 -0.75 4.52 3.79 2agaA9 MET 74 HB2 -0.08 -0.14 0.25 -0.04 2.15 2.14 2agaA9 MET 74 HB3 0.02 0.08 -0.14 -0.04 2.03 1.94 2agaA9 MET 74 HG2 0.13 -0.02 -0.09 -0.04 2.63 2.60 2agaA9 MET 74 HG3 0.07 0.10 -0.29 -0.04 2.56 2.40 2agaA9 MET 74 HE3 0.21 -0.02 0.07 -0.04 2.10 2.32 2agaA9 ASP 75 H -0.83 0.18 0.20 -0.55 8.40 7.41 2agaA9 ASP 75 HA -0.08 0.30 1.00 -0.75 4.63 5.10 2agaA9 ASP 75 HB2 0.10 0.06 0.03 -0.04 2.71 2.85 2agaA9 ASP 75 HB3 -0.12 -0.01 0.10 -0.04 2.70 2.63 2agaA9 ASP 76 H -0.08 0.16 0.21 -0.55 8.40 8.15 2agaA9 ASP 76 HA -0.25 0.15 0.84 -0.75 4.63 4.62 2agaA9 ASP 76 HB2 -0.04 0.04 -0.12 -0.04 2.71 2.55 2agaA9 ASP 76 HB3 -0.04 0.07 0.06 -0.04 2.70 2.75 2agaA9 SER 77 H -0.07 0.05 0.14 -0.55 8.46 8.03 2agaA9 SER 77 HA -0.05 0.27 0.81 -0.75 4.49 4.78 2agaA9 SER 77 HB2 -0.01 -0.03 0.09 -0.04 3.95 3.96 2agaA9 SER 77 HB3 -0.00 0.01 0.02 -0.04 3.93 3.91 2agaA9 GLY 78 H -0.16 -0.18 -0.20 -0.55 8.43 7.33 2agaA9 GLY 78 HA2 -0.14 -0.03 0.12 -0.51 4.01 3.46 2agaA9 GLY 78 HA3 -0.08 0.32 0.86 -0.51 4.01 4.60 2agaA9 PHE 79 H -0.28 0.04 -0.03 -0.55 8.34 7.52 2agaA9 PHE 79 HA -0.10 -0.01 0.64 -0.75 4.62 4.39 2agaA9 PHE 79 HB2 -0.13 0.19 0.06 -0.04 3.15 3.23 2agaA9 PHE 79 HB3 -0.12 -0.08 -0.23 -0.04 3.06 2.58 2agaA9 PHE 79 HD2 0.14 -0.04 -0.02 -0.04 7.28 7.32 2agaA9 PHE 79 HE2 0.18 0.09 -0.14 -0.04 7.38 7.46 2agaA9 PHE 79 HZ 0.07 0.03 -0.20 -0.04 7.32 7.18 2agaA9 PHE 80 H 0.39 0.02 0.20 -0.55 8.34 8.40 2agaA9 PHE 80 HA -0.30 0.28 1.00 -0.75 4.62 4.85 2agaA9 PHE 80 HB2 0.13 -0.17 0.08 -0.04 3.15 3.15 2agaA9 PHE 80 HB3 0.03 0.13 0.01 -0.04 3.06 3.19 2agaA9 PHE 80 HD2 -0.03 -0.08 -0.01 -0.04 7.28 7.12 2agaA9 PHE 80 HE2 -0.03 -0.01 0.01 -0.04 7.38 7.31 2agaA9 PHE 80 HZ -0.02 -0.13 -0.12 -0.04 7.32 7.01 2agaA9 SER 81 H 0.08 0.16 0.22 -0.55 8.46 8.37 2agaA9 SER 81 HA 0.10 0.15 0.51 -0.75 4.49 4.48 2agaA9 SER 81 HB2 -0.00 0.27 0.27 -0.04 3.95 4.45 2agaA9 SER 81 HB3 0.01 0.05 0.30 -0.04 3.93 4.25 2agaA9 ILE 82 H -0.41 0.30 0.17 -0.55 8.25 7.76 2agaA9 ILE 82 HA -1.00 0.05 0.37 -0.75 4.18 2.84 2agaA9 ILE 82 HB -1.61 0.07 0.10 -0.04 1.89 0.42 2agaA9 ILE 82 HG12 -4.81 -0.05 -0.02 -0.04 1.49 -3.43 2agaA9 ILE 82 HG13 -2.47 0.09 -0.09 -0.04 1.21 -1.31 2agaA9 ILE 82 HG23 -1.12 0.08 -0.23 -0.04 0.93 -0.38 2agaA9 ILE 82 HD13 -1.07 -0.01 -0.09 -0.04 0.88 -0.32 2agaA9 GLN 83 H -0.20 0.11 -0.31 -0.55 8.47 7.52 2agaA9 GLN 83 HA -0.08 0.13 0.32 -0.75 4.36 3.98 2agaA9 GLN 83 HB2 0.01 -0.02 -0.00 -0.04 2.15 2.09 2agaA9 GLN 83 HB3 0.08 0.05 -0.06 -0.04 2.02 2.05 2agaA9 GLN 83 HG2 0.29 0.08 -0.02 -0.04 2.40 2.71 2agaA9 GLN 83 HG3 -0.05 -0.02 -0.09 -0.04 2.39 2.20 2agaA9 GLN 83 HE21 -0.06 -0.18 0.00 -0.04 6.97 6.69 2agaA9 GLN 83 HE22 -0.02 -0.04 0.05 -0.04 7.69 7.63 2agaA9 VAL 84 H -0.08 0.38 -0.55 -0.55 8.24 7.45 2agaA9 VAL 84 HA -0.05 0.06 0.28 -0.75 4.13 3.67 2agaA9 VAL 84 HB -0.17 -0.02 0.08 -0.04 2.12 1.97 2agaA9 VAL 84 HG13 0.01 -0.03 0.10 -0.04 0.97 1.02 2agaA9 VAL 84 HG23 -0.03 -0.10 -0.09 -0.04 0.95 0.69 2agaA9 ILE 85 H -0.12 0.32 -0.32 -0.55 8.25 7.58 2agaA9 ILE 85 HA -0.13 0.06 0.36 -0.75 4.18 3.71 2agaA9 ILE 85 HB -0.14 0.22 0.10 -0.04 1.89 2.03 2agaA9 ILE 85 HG12 0.17 0.04 -0.12 -0.04 1.49 1.54 2agaA9 ILE 85 HG13 -0.05 -0.01 -0.10 -0.04 1.21 1.01 2agaA9 ILE 85 HG23 -0.05 0.02 -0.25 -0.04 0.93 0.61 2agaA9 ILE 85 HD13 0.33 -0.04 -0.14 -0.04 0.88 0.98 2agaA9 SER 86 H -0.09 0.27 -0.22 -0.55 8.46 7.88 2agaA9 SER 86 HA 0.01 0.03 0.34 -0.75 4.49 4.11 2agaA9 SER 86 HB2 -0.01 -0.02 0.08 -0.04 3.95 3.96 2agaA9 SER 86 HB3 0.03 0.11 0.14 -0.04 3.93 4.17 2agaA9 ASN 87 H 0.01 0.49 -0.22 -0.55 8.53 8.25 2agaA9 ASN 87 HA 0.06 0.06 0.40 -0.75 4.76 4.53 2agaA9 ASN 87 HB2 0.05 0.05 -0.01 -0.04 2.88 2.93 2agaA9 ASN 87 HB3 0.05 -0.02 0.06 -0.04 2.79 2.85 2agaA9 ASN 87 HD21 0.04 -0.10 -0.04 -0.04 7.03 6.89 2agaA9 ASN 87 HD22 0.05 -0.08 -0.00 -0.04 7.74 7.66 2agaA9 ALA 88 H 0.03 0.37 -0.29 -0.55 8.40 7.96 2agaA9 ALA 88 HA 0.45 0.05 0.46 -0.75 4.34 4.54 2agaA9 ALA 88 HB3 -0.02 -0.02 0.05 -0.04 1.41 1.38 2agaA9 LEU 89 H 0.07 0.68 -0.12 -0.55 8.37 8.45 2agaA9 LEU 89 HA 0.14 0.03 0.39 -0.75 4.35 4.16 2agaA9 LEU 89 HB2 0.05 -0.04 0.01 -0.04 1.64 1.62 2agaA9 LEU 89 HB3 0.06 -0.04 -0.44 -0.04 1.64 1.18 2agaA9 LEU 89 HG -0.03 -0.04 -0.40 -0.04 1.64 1.13 2agaA9 LEU 89 HD13 -0.01 -0.01 -0.29 -0.04 0.93 0.58 2agaA9 LEU 89 HD23 -0.14 -0.03 -0.18 -0.04 0.89 0.51 2agaA9 LYS 90 H 0.10 0.65 0.06 -0.55 8.42 8.69 2agaA9 LYS 90 HA 0.09 0.29 0.36 -0.75 4.32 4.30 2agaA9 LYS 90 HB2 0.06 -0.05 0.01 -0.04 1.87 1.84 2agaA9 LYS 90 HB3 0.06 -0.10 0.15 -0.04 1.79 1.86 2agaA9 LYS 90 HG2 0.06 -0.09 0.03 -0.04 1.46 1.41 2agaA9 LYS 90 HG3 0.10 0.02 0.22 -0.04 1.46 1.76 2agaA9 LYS 90 HD2 0.07 0.02 0.16 -0.04 1.69 1.89 2agaA9 LYS 90 HD3 0.06 0.02 -0.07 -0.04 1.68 1.65 2agaA9 LYS 90 HE2 0.03 0.01 -0.02 -0.04 2.99 2.96 2agaA9 LYS 90 HE3 0.03 -0.04 -0.02 -0.04 2.99 2.92 2agaA9 VAL 91 H 0.17 0.43 -0.29 -0.55 8.24 8.00 2agaA9 VAL 91 HA 0.06 0.03 0.46 -0.75 4.13 3.94 2agaA9 VAL 91 HB 0.06 -0.08 0.10 -0.04 2.12 2.16 2agaA9 VAL 91 HG13 0.10 -0.08 0.05 -0.04 0.97 1.00 2agaA9 VAL 91 HG23 0.32 -0.05 0.04 -0.04 0.95 1.22 2agaA9 TRP 92 H 0.37 0.18 -0.65 -0.55 7.97 7.32 2agaA9 TRP 92 HA 0.01 0.01 0.61 -0.75 4.62 4.49 2agaA9 TRP 92 HB2 0.08 0.08 0.35 -0.04 3.23 3.71 2agaA9 TRP 92 HB3 0.05 -0.08 0.09 -0.04 3.23 3.24 2agaA9 TRP 92 HD1 0.25 0.09 0.04 -0.04 7.22 7.56 2agaA9 TRP 92 HE1 -0.02 -0.04 -0.02 -0.04 10.20 10.08 2agaA9 TRP 92 HE3 0.02 0.02 0.07 -0.04 7.59 7.66 2agaA9 TRP 92 HZ2 0.26 0.06 -0.07 -0.04 7.44 7.65 2agaA9 TRP 92 HZ3 0.00 0.08 0.12 -0.04 7.13 7.29 2agaA9 TRP 92 HH2 0.10 0.07 -0.04 -0.04 7.19 7.29 2agaA9 GLY 93 H 0.17 0.36 -0.40 -0.55 8.43 8.02 2agaA9 GLY 93 HA2 0.06 -0.02 0.33 -0.51 4.01 3.87 2agaA9 GLY 93 HA3 0.09 0.09 0.86 -0.51 4.01 4.54 2agaA9 LEU 94 H 0.18 0.20 -0.05 -0.55 8.37 8.15 2agaA9 LEU 94 HA 0.08 0.01 0.83 -0.75 4.35 4.52 2agaA9 LEU 94 HB2 0.07 0.02 -0.25 -0.04 1.64 1.45 2agaA9 LEU 94 HB3 0.10 0.01 -0.08 -0.04 1.64 1.62 2agaA9 LEU 94 HG 0.10 -0.11 -0.18 -0.04 1.64 1.41 2agaA9 LEU 94 HD13 0.03 -0.02 -0.31 -0.04 0.93 0.59 2agaA9 LEU 94 HD23 0.17 -0.01 0.01 -0.04 0.89 1.01 2agaA9 GLU 95 H 0.06 0.99 0.49 -0.55 8.60 9.60 2agaA9 GLU 95 HA 0.06 0.14 0.91 -0.75 4.29 4.65 2agaA9 GLU 95 HB2 0.05 -0.05 0.06 -0.04 2.09 2.11 2agaA9 GLU 95 HB3 0.05 0.04 -0.08 -0.04 1.99 1.96 2agaA9 GLU 95 HG2 0.06 0.18 0.05 -0.04 2.34 2.59 2agaA9 GLU 95 HG3 0.06 -0.09 -0.43 -0.04 2.34 1.84 2agaA9 LEU 96 H 0.05 0.21 0.17 -0.55 8.37 8.25 2agaA9 LEU 96 HA 0.06 0.21 1.04 -0.75 4.35 4.90 2agaA9 LEU 96 HB2 0.02 0.02 -0.23 -0.04 1.64 1.41 2agaA9 LEU 96 HB3 0.01 -0.12 0.03 -0.04 1.64 1.52 2agaA9 LEU 96 HG 0.02 0.02 -0.23 -0.04 1.64 1.41 2agaA9 LEU 96 HD13 -0.14 -0.04 -0.19 -0.04 0.93 0.52 2agaA9 LEU 96 HD23 0.13 0.03 -0.50 -0.04 0.89 0.51 2agaA9 ILE 97 H 0.07 0.74 0.24 -0.55 8.25 8.75 2agaA9 ILE 97 HA 0.07 0.13 0.89 -0.75 4.18 4.51 2agaA9 ILE 97 HB -0.06 0.02 0.08 -0.04 1.89 1.88 2agaA9 ILE 97 HG12 0.04 -0.01 -0.09 -0.04 1.49 1.40 2agaA9 ILE 97 HG13 0.04 0.20 0.10 -0.04 1.21 1.51 2agaA9 ILE 97 HG23 0.04 -0.01 -0.23 -0.04 0.93 0.69 2agaA9 ILE 97 HD13 -0.09 -0.01 -0.12 -0.04 0.88 0.63 2agaA9 LEU 98 H -0.04 0.14 0.15 -0.55 8.37 8.08 2agaA9 LEU 98 HA -0.19 0.05 0.71 -0.75 4.35 4.16 2agaA9 LEU 98 HB2 -0.15 -0.01 0.16 -0.04 1.64 1.60 2agaA9 LEU 98 HB3 -0.24 -0.04 0.05 -0.04 1.64 1.36 2agaA9 LEU 98 HG -0.34 0.08 -0.18 -0.04 1.64 1.16 2agaA9 LEU 98 HD13 -0.43 -0.12 0.11 -0.04 0.93 0.44 2agaA9 LEU 98 HD23 -0.97 0.03 -0.16 -0.04 0.89 -0.25 2agaA9 PHE 99 H -0.07 0.76 0.33 -0.55 8.34 8.81 2agaA9 PHE 99 HA -0.18 0.19 0.60 -0.75 4.62 4.48 2agaA9 PHE 99 HB2 -0.08 -0.02 -0.12 -0.04 3.15 2.89 2agaA9 PHE 99 HB3 -0.16 -0.12 -0.24 -0.04 3.06 2.49 2agaA9 PHE 99 HD2 -0.19 -0.02 -0.15 -0.04 7.28 6.87 2agaA9 PHE 99 HE2 -0.21 0.01 -0.40 -0.04 7.38 6.75 2agaA9 PHE 99 HZ -0.19 -0.02 -0.12 -0.04 7.32 6.95 2agaA9 ASN 100 H -0.21 0.16 0.15 -0.55 8.53 8.09 2agaA9 ASN 100 HA -0.50 0.03 0.27 -0.75 4.76 3.81 2agaA9 ASN 100 HB2 -0.46 -0.07 0.17 -0.04 2.88 2.48 2agaA9 ASN 100 HB3 -0.58 0.08 -0.06 -0.04 2.79 2.18 2agaA9 ASN 100 HD21 -4.48 0.14 0.10 -0.04 7.03 2.75 2agaA9 ASN 100 HD22 -2.50 0.01 -0.01 -0.04 7.74 5.19 2agaA9 SER 101 H -0.36 -0.01 -0.61 -0.55 8.46 6.94 2agaA9 SER 101 HA -0.20 0.03 0.33 -0.75 4.49 3.89 2agaA9 SER 101 HB2 -0.37 0.02 0.05 -0.04 3.95 3.62 2agaA9 SER 101 HB3 -0.47 0.22 -0.01 -0.04 3.93 3.63 2agaA9 PRO 102 HA -0.13 0.18 0.65 -0.51 4.44 4.62 2agaA9 PRO 102 HB2 -0.01 0.00 0.02 -0.04 2.28 2.26 2agaA9 PRO 102 HB3 -0.02 0.09 0.13 -0.04 2.02 2.17 2agaA9 PRO 102 HG2 0.02 0.01 0.05 -0.04 2.03 2.06 2agaA9 PRO 102 HG3 0.07 0.09 0.05 -0.04 2.03 2.20 2agaA9 PRO 102 HD2 -0.05 -0.00 0.19 -0.04 3.68 3.78 2agaA9 PRO 102 HD3 -0.12 0.14 -0.03 -0.04 3.65 3.60 2agaA9 GLU 103 H 0.01 0.12 -0.12 -0.55 8.60 8.06 2agaA9 GLU 103 HA 0.02 0.12 0.41 -0.75 4.29 4.09 2agaA9 GLU 103 HB2 0.20 -0.04 0.04 -0.04 2.09 2.26 2agaA9 GLU 103 HB3 0.07 0.05 -0.02 -0.04 1.99 2.05 2agaA9 GLU 103 HG2 0.03 0.03 0.00 -0.04 2.34 2.36 2agaA9 GLU 103 HG3 0.04 -0.01 0.04 -0.04 2.34 2.38 2agaA9 TYR 104 H 0.31 0.11 -0.25 -0.55 8.29 7.91 2agaA9 TYR 104 HA -0.06 0.09 0.36 -0.75 4.56 4.20 2agaA9 TYR 104 HB2 -0.15 0.18 0.07 -0.04 3.06 3.13 2agaA9 TYR 104 HB3 -0.09 0.03 -0.11 -0.04 2.98 2.77 2agaA9 TYR 104 HD2 -0.04 -0.09 -0.06 -0.04 7.15 6.92 2agaA9 TYR 104 HE2 -0.01 -0.01 -0.05 -0.04 6.85 6.73 2agaA9 GLN 105 H -0.06 0.41 -0.14 -0.55 8.47 8.14 2agaA9 GLN 105 HA -0.07 0.07 0.52 -0.75 4.36 4.12 2agaA9 GLN 105 HB2 -0.12 0.00 0.11 -0.04 2.15 2.10 2agaA9 GLN 105 HB3 -0.15 0.02 0.12 -0.04 2.02 1.96 2agaA9 GLN 105 HG2 -0.31 -0.08 0.16 -0.04 2.40 2.13 2agaA9 GLN 105 HG3 -0.32 0.07 0.11 -0.04 2.39 2.21 2agaA9 GLN 105 HE21 -1.18 0.55 -0.07 -0.04 6.97 6.23 2agaA9 GLN 105 HE22 -4.37 -0.30 -0.30 -0.04 7.69 2.68 2agaA9 ARG 106 H -0.03 0.55 -0.23 -0.55 8.46 8.20 2agaA9 ARG 106 HA -0.02 0.02 0.41 -0.75 4.34 3.99 2agaA9 ARG 106 HB2 -0.02 0.01 0.13 -0.04 1.90 1.98 2agaA9 ARG 106 HB3 -0.02 0.07 0.13 -0.04 1.80 1.94 2agaA9 ARG 106 HG2 -0.01 -0.04 -0.07 -0.04 1.67 1.51 2agaA9 ARG 106 HG3 -0.02 0.01 -0.04 -0.04 1.67 1.59 2agaA9 ARG 106 HD2 -0.01 -0.03 0.01 -0.04 3.22 3.14 2agaA9 ARG 106 HD3 -0.01 -0.01 0.03 -0.04 3.22 3.19 2agaA9 LEU 107 H -0.03 0.38 -0.28 -0.55 8.37 7.90 2agaA9 LEU 107 HA -0.04 -0.02 0.41 -0.75 4.35 3.95 2agaA9 LEU 107 HB2 -0.10 0.04 0.15 -0.04 1.64 1.69 2agaA9 LEU 107 HB3 -0.10 -0.06 0.03 -0.04 1.64 1.47 2agaA9 LEU 107 HG -0.08 0.16 0.01 -0.04 1.64 1.68 2agaA9 LEU 107 HD13 -0.11 -0.03 -0.02 -0.04 0.93 0.72 2agaA9 LEU 107 HD23 -0.04 -0.05 -0.05 -0.04 0.89 0.71 2agaA9 ARG 108 H -0.02 0.22 -0.60 -0.55 8.46 7.49 2agaA9 ARG 108 HA -0.01 0.03 0.20 -0.75 4.34 3.81 2agaA9 ARG 108 HB2 -0.00 -0.15 0.21 -0.04 1.90 1.92 2agaA9 ARG 108 HB3 -0.01 0.17 0.50 -0.04 1.80 2.42 2agaA9 ARG 108 HG2 -0.04 -0.17 -0.83 -0.04 1.67 0.60 2agaA9 ARG 108 HG3 -0.02 -0.13 0.06 -0.04 1.67 1.54 2agaA9 ARG 108 HD2 -0.02 0.11 0.19 -0.04 3.22 3.45 2agaA9 ARG 108 HD3 -0.04 -0.13 -0.00 -0.04 3.22 3.01 2agaA9 ILE 109 H -0.01 0.46 0.26 -0.55 8.25 8.41 2agaA9 ILE 109 HA 0.03 0.14 0.89 -0.75 4.18 4.49 2agaA9 ILE 109 HB 0.01 -0.10 -1.23 -0.04 1.89 0.53 2agaA9 ILE 109 HG12 0.05 0.18 -0.16 -0.04 1.49 1.52 2agaA9 ILE 109 HG13 0.08 -0.04 -0.29 -0.04 1.21 0.92 2agaA9 ILE 109 HG23 -0.03 0.00 -0.26 -0.04 0.93 0.60 2agaA9 ILE 109 HD13 0.20 -0.01 -0.11 -0.04 0.88 0.93 2agaA9 ASP 110 H 0.05 0.20 0.07 -0.55 8.40 8.17 2agaA9 ASP 110 HA 0.07 0.29 0.91 -0.75 4.63 5.14 2agaA9 ASP 110 HB2 0.03 0.09 0.04 -0.04 2.71 2.84 2agaA9 ASP 110 HB3 0.01 -0.35 -0.05 -0.04 2.70 2.27 2agaA9 PRO 111 HA -0.33 0.17 0.45 -0.51 4.44 4.23 2agaA9 PRO 111 HB2 -0.51 0.01 -0.18 -0.04 2.28 1.56 2agaA9 PRO 111 HB3 -0.70 0.07 -0.01 -0.04 2.02 1.34 2agaA9 PRO 111 HG2 -0.09 -0.05 0.08 -0.04 2.03 1.93 2agaA9 PRO 111 HG3 0.05 0.13 0.07 -0.04 2.03 2.24 2agaA9 PRO 111 HD2 0.01 0.05 0.22 -0.04 3.68 3.92 2agaA9 PRO 111 HD3 0.11 0.29 0.23 -0.04 3.65 4.24 2agaA9 ILE 112 H -0.17 0.15 0.00 -0.55 8.25 7.69 2agaA9 ILE 112 HA -1.15 0.15 0.45 -0.75 4.18 2.87 2agaA9 ILE 112 HB 0.37 0.07 0.06 -0.04 1.89 2.35 2agaA9 ILE 112 HG12 0.01 -0.05 -0.02 -0.04 1.49 1.38 2agaA9 ILE 112 HG13 0.15 0.03 -0.04 -0.04 1.21 1.32 2agaA9 ILE 112 HG23 -0.04 0.02 0.07 -0.04 0.93 0.94 2agaA9 ILE 112 HD13 0.02 0.03 0.08 -0.04 0.88 0.98 2agaA9 ASN 113 H -0.10 -0.11 -0.63 -0.55 8.53 7.15 2agaA9 ASN 113 HA 0.06 0.07 0.30 -0.75 4.76 4.43 2agaA9 ASN 113 HB2 0.04 0.01 0.05 -0.04 2.88 2.93 2agaA9 ASN 113 HB3 0.01 -0.17 0.00 -0.04 2.79 2.59 2agaA9 ASN 113 HD21 0.05 0.18 0.04 -0.04 7.03 7.26 2agaA9 ASN 113 HD22 0.05 -0.00 -0.10 -0.04 7.74 7.65 2agaA9 GLU 114 H -0.30 0.09 -0.88 -0.55 8.60 6.96 2agaA9 GLU 114 HA -0.03 0.15 0.61 -0.75 4.29 4.26 2agaA9 GLU 114 HB2 -0.20 0.15 0.01 -0.04 2.09 2.01 2agaA9 GLU 114 HB3 -0.12 -0.12 0.01 -0.04 1.99 1.72 2agaA9 GLU 114 HG2 0.03 0.02 -0.08 -0.04 2.34 2.27 2agaA9 GLU 114 HG3 0.03 -0.06 -0.03 -0.04 2.34 2.24 2agaA9 ARG 115 H 0.00 0.10 0.21 -0.55 8.46 8.23 2agaA9 ARG 115 HA 0.35 0.27 0.96 -0.75 4.34 5.16 2agaA9 ARG 115 HB2 0.16 0.04 0.02 -0.04 1.90 2.09 2agaA9 ARG 115 HB3 0.11 0.03 0.11 -0.04 1.80 2.01 2agaA9 ARG 115 HG2 0.30 -0.03 0.15 -0.04 1.67 2.05 2agaA9 ARG 115 HG3 0.16 0.04 0.04 -0.04 1.67 1.86 2agaA9 ARG 115 HD2 0.10 0.03 -0.06 -0.04 3.22 3.24 2agaA9 ARG 115 HD3 0.14 -0.07 -0.48 -0.04 3.22 2.77 2agaA9 SER 116 H 0.03 0.16 0.25 -0.55 8.46 8.35 2agaA9 SER 116 HA 0.11 0.14 0.96 -0.75 4.49 4.94 2agaA9 SER 116 HB2 0.04 -0.06 0.02 -0.04 3.95 3.91 2agaA9 SER 116 HB3 0.06 0.02 0.17 -0.04 3.93 4.14 2agaA9 PHE 117 H 0.08 0.59 0.26 -0.55 8.34 8.71 2agaA9 PHE 117 HA -0.06 0.19 1.12 -0.75 4.62 5.11 2agaA9 PHE 117 HB2 -0.35 0.03 -0.03 -0.04 3.15 2.77 2agaA9 PHE 117 HB3 -0.21 -0.00 -0.14 -0.04 3.06 2.67 2agaA9 PHE 117 HD2 -0.09 -0.02 -0.12 -0.04 7.28 7.02 2agaA9 PHE 117 HE2 0.12 0.04 -0.36 -0.04 7.38 7.14 2agaA9 PHE 117 HZ -0.10 -0.02 -0.22 -0.04 7.32 6.95 2agaA9 ILE 118 H 0.33 0.46 0.36 -0.55 8.25 8.85 2agaA9 ILE 118 HA -0.30 0.12 1.18 -0.75 4.18 4.42 2agaA9 ILE 118 HB 0.20 -0.12 0.13 -0.04 1.89 2.07 2agaA9 ILE 118 HG12 0.02 0.03 -0.35 -0.04 1.49 1.14 2agaA9 ILE 118 HG13 0.07 0.20 -0.12 -0.04 1.21 1.32 2agaA9 ILE 118 HG23 0.18 -0.00 0.04 -0.04 0.93 1.11 2agaA9 ILE 118 HD13 0.01 -0.02 -0.12 -0.04 0.88 0.71 2agaA9 CYS 119 H 0.08 0.66 0.36 -0.55 8.50 9.05 2agaA9 CYS 119 HA 0.39 0.33 1.18 -0.75 4.58 5.73 2agaA9 CYS 119 HB2 0.57 0.03 -0.03 -0.04 2.97 3.50 2agaA9 CYS 119 HB3 0.49 -0.06 -0.04 -0.04 2.97 3.32 2agaA9 ASN 120 H 0.21 0.66 0.32 -0.55 8.53 9.17 2agaA9 ASN 120 HA -0.03 -0.01 1.09 -0.75 4.76 5.06 2agaA9 ASN 120 HB2 0.22 -0.10 -0.09 -0.04 2.88 2.87 2agaA9 ASN 120 HB3 0.28 0.05 0.09 -0.04 2.79 3.16 2agaA9 ASN 120 HD21 0.09 -0.04 -0.29 -0.04 7.03 6.75 2agaA9 ASN 120 HD22 0.03 0.07 -0.34 -0.04 7.74 7.46 2agaA9 TYR 121 H -0.16 0.58 0.15 -0.55 8.29 8.31 2agaA9 TYR 121 HA 0.06 0.14 0.92 -0.75 4.56 4.92 2agaA9 TYR 121 HB2 0.19 -0.02 -0.04 -0.04 3.06 3.15 2agaA9 TYR 121 HB3 -0.01 -0.00 0.06 -0.04 2.98 2.98 2agaA9 TYR 121 HD2 0.22 -0.01 -0.12 -0.04 7.15 7.19 2agaA9 TYR 121 HE2 0.10 -0.00 -0.03 -0.04 6.85 6.87 2agaA9 LYS 122 H 0.14 0.20 0.01 -0.55 8.42 8.21 2agaA9 LYS 122 HA -0.02 0.05 0.32 -0.75 4.32 3.93 2agaA9 LYS 122 HB2 0.04 -0.01 -0.16 -0.04 1.87 1.69 2agaA9 LYS 122 HB3 -0.18 -0.04 0.13 -0.04 1.79 1.66 2agaA9 LYS 122 HG2 0.05 -0.00 0.02 -0.04 1.46 1.48 2agaA9 LYS 122 HG3 0.03 0.02 0.06 -0.04 1.46 1.52 2agaA9 LYS 122 HD2 0.10 0.05 0.03 -0.04 1.69 1.83 2agaA9 LYS 122 HD3 0.16 -0.01 0.04 -0.04 1.68 1.83 2agaA9 LYS 122 HE2 0.48 -0.05 -0.06 -0.04 2.99 3.32 2agaA9 LYS 122 HE3 0.23 -0.02 -0.01 -0.04 2.99 3.16 2agaA9 GLU 123 H -0.64 0.11 0.27 -0.55 8.60 7.79 2agaA9 GLU 123 HA -0.26 0.05 0.94 -0.75 4.29 4.26 2agaA9 GLU 123 HB2 -0.20 -0.03 0.11 -0.04 2.09 1.93 2agaA9 GLU 123 HB3 -0.21 0.01 0.13 -0.04 1.99 1.87 2agaA9 GLU 123 HG2 -0.13 -0.02 -0.03 -0.04 2.34 2.12 2agaA9 GLU 123 HG3 -0.20 -0.04 0.04 -0.04 2.34 2.09 2agaA9 HIS 124 H -0.36 0.05 0.01 -0.55 8.41 7.57 2agaA9 HIS 124 HA -0.36 -0.12 0.41 -0.75 4.63 3.81 2agaA9 HIS 124 HB2 -0.17 -0.00 -0.29 -0.04 3.26 2.76 2agaA9 HIS 124 HB3 -0.04 0.10 0.37 -0.04 3.20 3.60 2agaA9 HIS 124 HD2 -0.29 -0.19 0.21 -0.04 6.97 6.65 2agaA9 HIS 124 HE1 -0.01 -0.01 -0.03 -0.04 7.75 7.66 2agaA9 TRP 125 H -0.22 0.11 0.24 -0.55 7.97 7.55 2agaA9 TRP 125 HA -0.83 0.09 1.06 -0.75 4.62 4.19 2agaA9 TRP 125 HB2 -0.21 0.30 0.18 -0.04 3.23 3.45 2agaA9 TRP 125 HB3 -0.19 -0.01 -0.04 -0.04 3.23 2.95 2agaA9 TRP 125 HD1 -0.11 -0.04 0.01 -0.04 7.22 7.05 2agaA9 TRP 125 HE1 0.33 0.36 0.09 -0.04 10.20 10.94 2agaA9 TRP 125 HE3 -0.18 0.35 -0.13 -0.04 7.59 7.59 2agaA9 TRP 125 HZ2 0.01 -0.08 -0.18 -0.04 7.44 7.14 2agaA9 TRP 125 HZ3 -0.17 0.05 -0.15 -0.04 7.13 6.82 2agaA9 TRP 125 HH2 -0.12 0.01 -0.13 -0.04 7.19 6.90 2agaA9 PHE 126 H -0.19 1.15 0.50 -0.55 8.34 9.26 2agaA9 PHE 126 HA -0.36 0.12 1.07 -0.75 4.62 4.69 2agaA9 PHE 126 HB2 0.00 -0.00 -0.05 -0.04 3.15 3.06 2agaA9 PHE 126 HB3 -0.11 -0.04 0.06 -0.04 3.06 2.92 2agaA9 PHE 126 HD2 -0.07 0.05 -0.25 -0.04 7.28 6.96 2agaA9 PHE 126 HE2 0.02 0.05 -0.17 -0.04 7.38 7.24 2agaA9 PHE 126 HZ 0.30 0.10 -0.10 -0.04 7.32 7.58 2agaA9 THR 127 H -0.04 0.60 0.44 -0.55 8.28 8.73 2agaA9 THR 127 HA 0.02 0.14 1.14 -0.75 4.39 4.93 2agaA9 THR 127 HB -0.05 0.03 -0.02 -0.04 4.32 4.24 2agaA9 THR 127 HG23 0.14 0.01 -0.07 -0.04 1.22 1.25 2agaA9 VAL 128 H -0.22 0.73 0.48 -0.55 8.24 8.68 2agaA9 VAL 128 HA 0.00 0.19 1.17 -0.75 4.13 4.74 2agaA9 VAL 128 HB -0.52 0.01 0.10 -0.04 2.12 1.66 2agaA9 VAL 128 HG13 0.33 0.06 -0.26 -0.04 0.97 1.05 2agaA9 VAL 128 HG23 -0.48 -0.03 -0.35 -0.04 0.95 0.04 2agaA9 ARG 129 H 0.13 0.66 0.35 -0.55 8.46 9.04 2agaA9 ARG 129 HA 0.13 0.14 1.13 -0.75 4.34 4.99 2agaA9 ARG 129 HB2 0.02 -0.08 -0.16 -0.04 1.90 1.64 2agaA9 ARG 129 HB3 0.04 -0.02 -0.07 -0.04 1.80 1.72 2agaA9 ARG 129 HG2 0.09 0.12 0.02 -0.04 1.67 1.86 2agaA9 ARG 129 HG3 0.05 -0.03 0.05 -0.04 1.67 1.70 2agaA9 ARG 129 HD2 -0.02 0.10 -0.01 -0.04 3.22 3.25 2agaA9 ARG 129 HD3 -0.03 -0.11 -0.08 -0.04 3.22 2.96 2agaA9 LYS 130 H 0.25 0.44 0.29 -0.55 8.42 8.86 2agaA9 LYS 130 HA 0.48 -0.05 0.59 -0.75 4.32 4.59 2agaA9 LYS 130 HB2 0.87 0.13 0.18 -0.04 1.87 3.01 2agaA9 LYS 130 HB3 0.29 -0.04 0.20 -0.04 1.79 2.19 2agaA9 LYS 130 HG2 -0.06 0.03 -0.49 -0.04 1.46 0.91 2agaA9 LYS 130 HG3 -0.58 -0.06 -0.27 -0.04 1.46 0.51 2agaA9 LYS 130 HD2 -0.07 -0.00 -0.13 -0.04 1.69 1.44 2agaA9 LYS 130 HD3 0.26 -0.02 -0.02 -0.04 1.68 1.86 2agaA9 LYS 130 HE2 -0.04 0.02 -0.42 -0.04 2.99 2.50 2agaA9 LYS 130 HE3 -0.01 0.02 -0.07 -0.04 2.99 2.89 2agaA9 LEU 131 H 0.22 0.52 0.44 -0.55 8.37 9.01 2agaA9 LEU 131 HA -0.14 0.12 0.89 -0.75 4.35 4.47 2agaA9 LEU 131 HB2 -0.27 0.01 -0.07 -0.04 1.64 1.28 2agaA9 LEU 131 HB3 -1.28 0.02 0.10 -0.04 1.64 0.44 2agaA9 LEU 131 HG -0.46 0.01 -0.21 -0.04 1.64 0.94 2agaA9 LEU 131 HD13 -0.20 -0.02 -0.08 -0.04 0.93 0.59 2agaA9 LEU 131 HD23 -1.44 -0.01 -0.10 -0.04 0.89 -0.71 2agaA9 GLY 132 H -0.13 0.18 0.06 -0.55 8.43 7.99 2agaA9 GLY 132 HA2 -0.09 0.05 0.37 -0.51 4.01 3.84 2agaA9 GLY 132 HA3 -0.12 0.00 0.49 -0.51 4.01 3.87 2agaA9 LYS 133 H -0.05 0.15 0.31 -0.55 8.42 8.28 2agaA9 LYS 133 HA -0.16 0.22 0.75 -0.75 4.32 4.38 2agaA9 LYS 133 HB2 -0.06 -0.03 0.03 -0.04 1.87 1.77 2agaA9 LYS 133 HB3 -0.10 -0.04 0.16 -0.04 1.79 1.78 2agaA9 LYS 133 HG2 -0.07 0.21 -0.03 -0.04 1.46 1.54 2agaA9 LYS 133 HG3 -0.04 0.00 -0.06 -0.04 1.46 1.32 2agaA9 LYS 133 HD2 -0.04 -0.02 0.02 -0.04 1.69 1.62 2agaA9 LYS 133 HD3 -0.08 -0.05 0.08 -0.04 1.68 1.60 2agaA9 LYS 133 HE2 -0.05 -0.04 0.04 -0.04 2.99 2.89 2agaA9 LYS 133 HE3 -0.07 0.10 0.07 -0.04 2.99 3.05 2agaA9 GLN 134 H -0.02 0.60 0.14 -0.55 8.47 8.64 2agaA9 GLN 134 HA -0.67 0.15 0.84 -0.75 4.36 3.92 2agaA9 GLN 134 HB2 0.18 -0.05 0.00 -0.04 2.15 2.25 2agaA9 GLN 134 HB3 -0.16 0.10 0.03 -0.04 2.02 1.94 2agaA9 GLN 134 HG2 -0.16 0.13 -0.06 -0.04 2.40 2.27 2agaA9 GLN 134 HG3 -0.11 -0.06 0.01 -0.04 2.39 2.19 2agaA9 GLN 134 HE21 -0.12 -0.04 -0.01 -0.04 6.97 6.77 2agaA9 GLN 134 HE22 -0.00 -0.30 0.32 -0.04 7.69 7.66 2agaA9 TRP 135 H -0.48 0.14 0.18 -0.55 7.97 7.26 2agaA9 TRP 135 HA 0.24 0.12 0.66 -0.75 4.62 4.88 2agaA9 TRP 135 HB2 0.09 -0.07 -0.06 -0.04 3.23 3.15 2agaA9 TRP 135 HB3 0.15 0.03 -0.13 -0.04 3.23 3.24 2agaA9 TRP 135 HD1 0.04 -0.06 -0.11 -0.04 7.22 7.05 2agaA9 TRP 135 HE1 0.04 -0.11 0.06 -0.04 10.20 10.15 2agaA9 TRP 135 HE3 0.11 -0.03 -0.16 -0.04 7.59 7.47 2agaA9 TRP 135 HZ2 0.05 -0.10 0.03 -0.04 7.44 7.38 2agaA9 TRP 135 HZ3 0.07 -0.06 0.09 -0.04 7.13 7.18 2agaA9 TRP 135 HH2 0.05 -0.03 -0.00 -0.04 7.19 7.17 2agaA9 PHE 136 H 0.50 0.65 0.33 -0.55 8.34 9.27 2agaA9 PHE 136 HA 0.08 0.24 0.99 -0.75 4.62 5.17 2agaA9 PHE 136 HB2 0.05 0.02 0.13 -0.04 3.15 3.31 2agaA9 PHE 136 HB3 0.02 0.00 -0.05 -0.04 3.06 2.99 2agaA9 PHE 136 HD2 0.01 0.04 -0.38 -0.04 7.28 6.91 2agaA9 PHE 136 HE2 -0.06 -0.06 -0.04 -0.04 7.38 7.18 2agaA9 PHE 136 HZ -0.05 -0.07 -0.04 -0.04 7.32 7.12 2agaA9 ASN 137 H 0.06 0.27 0.15 -0.55 8.53 8.46 2agaA9 ASN 137 HA 0.07 0.15 0.85 -0.75 4.76 5.08 2agaA9 ASN 137 HB2 -0.00 0.01 0.02 -0.04 2.88 2.87 2agaA9 ASN 137 HB3 -0.05 -0.08 -0.08 -0.04 2.79 2.54 2agaA9 ASN 137 HD21 -0.00 -0.02 -0.03 -0.04 7.03 6.93 2agaA9 ASN 137 HD22 0.15 -0.08 -0.21 -0.04 7.74 7.56 2agaA9 LEU 138 H -0.00 0.82 0.43 -0.55 8.37 9.07 2agaA9 LEU 138 HA 0.00 0.10 0.73 -0.75 4.35 4.43 2agaA9 LEU 138 HB2 0.01 0.07 -0.26 -0.04 1.64 1.42 2agaA9 LEU 138 HB3 -0.04 -0.08 -0.02 -0.04 1.64 1.46 2agaA9 LEU 138 HG -0.05 0.00 -0.13 -0.04 1.64 1.43 2agaA9 LEU 138 HD13 0.08 -0.06 -0.09 -0.04 0.93 0.82 2agaA9 LEU 138 HD23 0.04 0.03 -0.23 -0.04 0.89 0.69 2agaA9 ASN 139 H -0.00 0.18 -0.04 -0.55 8.53 8.12 2agaA9 ASN 139 HA -0.02 0.05 0.45 -0.75 4.76 4.49 2agaA9 ASN 139 HB2 -0.00 0.17 0.28 -0.04 2.88 3.29 2agaA9 ASN 139 HB3 -0.17 -0.31 0.05 -0.04 2.79 2.32 2agaA9 ASN 139 HD21 -0.21 -0.43 -0.01 -0.04 7.03 6.34 2agaA9 ASN 139 HD22 -0.40 0.11 -0.09 -0.04 7.74 7.32 2agaA9 SER 140 H -0.14 -0.11 0.17 -0.55 8.46 7.84 2agaA9 SER 140 HA -0.05 0.12 0.38 -0.75 4.49 4.19 2agaA9 SER 140 HB2 -0.03 0.25 0.28 -0.04 3.95 4.40 2agaA9 SER 140 HB3 -0.01 -0.05 -0.22 -0.04 3.93 3.61 2agaA9 LEU 141 H -0.25 0.06 0.15 -0.55 8.37 7.79 2agaA9 LEU 141 HA -0.13 0.21 0.48 -0.75 4.35 4.16 2agaA9 LEU 141 HB2 -0.26 0.11 0.08 -0.04 1.64 1.53 2agaA9 LEU 141 HB3 -0.42 0.00 0.08 -0.04 1.64 1.26 2agaA9 LEU 141 HG -0.58 -0.18 -0.08 -0.04 1.64 0.75 2agaA9 LEU 141 HD13 -0.31 0.02 -0.27 -0.04 0.93 0.33 2agaA9 LEU 141 HD23 -1.71 0.02 -0.09 -0.04 0.89 -0.94 2agaA9 LEU 142 H -0.17 -0.20 -0.23 -0.55 8.37 7.22 2agaA9 LEU 142 HA -0.14 0.24 0.63 -0.75 4.35 4.33 2agaA9 LEU 142 HB2 -0.07 0.16 0.14 -0.04 1.64 1.83 2agaA9 LEU 142 HB3 -0.15 -0.00 0.01 -0.04 1.64 1.46 2agaA9 LEU 142 HG -0.06 0.29 -0.44 -0.04 1.64 1.39 2agaA9 LEU 142 HD13 -0.23 -0.07 -0.16 -0.04 0.93 0.42 2agaA9 LEU 142 HD23 -0.06 -0.03 -0.05 -0.04 0.89 0.71 2agaA9 THR 143 H -0.08 0.17 -0.66 -0.55 8.28 7.16 2agaA9 THR 143 HA -0.04 0.03 0.27 -0.75 4.39 3.89 2agaA9 THR 143 HB -0.05 0.02 -0.25 -0.04 4.32 4.00 2agaA9 THR 143 HG23 -0.03 0.07 -0.03 -0.04 1.22 1.19 2agaA9 GLY 144 H -0.02 -0.14 -0.64 -0.55 8.43 7.08 2agaA9 GLY 144 HA2 0.03 -0.00 0.19 -0.51 4.01 3.72 2agaA9 GLY 144 HA3 0.01 0.26 0.66 -0.51 4.01 4.43 2agaA9 PRO 145 HA 0.14 0.27 0.56 -0.51 4.44 4.89 2agaA9 PRO 145 HB2 0.27 0.01 0.13 -0.04 2.28 2.65 2agaA9 PRO 145 HB3 0.08 -0.01 0.02 -0.04 2.02 2.07 2agaA9 PRO 145 HG2 0.08 0.01 0.08 -0.04 2.03 2.16 2agaA9 PRO 145 HG3 0.04 0.08 0.04 -0.04 2.03 2.15 2agaA9 PRO 145 HD2 0.04 0.16 0.10 -0.04 3.68 3.95 2agaA9 PRO 145 HD3 0.05 0.11 0.16 -0.04 3.65 3.93 2agaA9 GLU 146 H 0.02 0.46 0.21 -0.55 8.60 8.74 2agaA9 GLU 146 HA -0.05 0.07 0.30 -0.75 4.29 3.85 2agaA9 GLU 146 HB2 -0.10 0.10 0.11 -0.04 2.09 2.15 2agaA9 GLU 146 HB3 -0.10 -0.15 0.10 -0.04 1.99 1.80 2agaA9 GLU 146 HG2 -0.22 0.05 -0.39 -0.04 2.34 1.74 2agaA9 GLU 146 HG3 -0.16 0.01 0.05 -0.04 2.34 2.19 2agaA9 LEU 147 H -0.18 0.13 0.17 -0.55 8.37 7.95 2agaA9 LEU 147 HA -0.86 0.22 0.84 -0.75 4.35 3.81 2agaA9 LEU 147 HB2 -0.17 -0.00 0.15 -0.04 1.64 1.58 2agaA9 LEU 147 HB3 -0.23 -0.06 -0.00 -0.04 1.64 1.31 2agaA9 LEU 147 HG -0.34 0.09 -0.03 -0.04 1.64 1.32 2agaA9 LEU 147 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.87 2agaA9 LEU 147 HD23 -0.49 -0.00 -0.03 -0.04 0.89 0.33 2agaA9 ILE 148 H -0.43 0.57 0.25 -0.55 8.25 8.09 2agaA9 ILE 148 HA -0.33 0.12 0.95 -0.75 4.18 4.17 2agaA9 ILE 148 HB 0.07 0.10 -0.03 -0.04 1.89 1.99 2agaA9 ILE 148 HG12 -0.30 0.04 -0.25 -0.04 1.49 0.94 2agaA9 ILE 148 HG13 -0.20 -0.01 -0.64 -0.04 1.21 0.32 2agaA9 ILE 148 HG23 0.07 -0.00 -0.18 -0.04 0.93 0.78 2agaA9 ILE 148 HD13 0.09 -0.03 -0.20 -0.04 0.88 0.70 2agaA9 SER 149 H 0.00 0.15 0.13 -0.55 8.46 8.20 2agaA9 SER 149 HA 0.04 0.23 0.55 -0.75 4.49 4.56 2agaA9 SER 149 HB2 0.18 0.12 0.15 -0.04 3.95 4.35 2agaA9 SER 149 HB3 0.17 -0.24 0.04 -0.04 3.93 3.87 2agaA9 ASP 150 H 0.13 0.28 0.24 -0.55 8.40 8.50 2agaA9 ASP 150 HA 0.48 0.12 0.40 -0.75 4.63 4.88 2agaA9 ASP 150 HB2 0.15 -0.01 0.12 -0.04 2.71 2.93 2agaA9 ASP 150 HB3 0.26 0.04 0.06 -0.04 2.70 3.03 2agaA9 THR 151 H 0.13 0.08 -0.22 -0.55 8.28 7.73 2agaA9 THR 151 HA 0.08 0.17 0.60 -0.75 4.39 4.49 2agaA9 THR 151 HB 0.07 0.02 0.06 -0.04 4.32 4.42 2agaA9 THR 151 HG23 0.05 -0.00 -0.16 -0.04 1.22 1.08 2agaA9 TYR 152 H 0.24 0.12 -0.51 -0.55 8.29 7.60 2agaA9 TYR 152 HA 0.06 0.18 0.67 -0.75 4.56 4.71 2agaA9 TYR 152 HB2 0.04 -0.07 0.11 -0.04 3.06 3.10 2agaA9 TYR 152 HB3 0.06 0.04 0.14 -0.04 2.98 3.19 2agaA9 TYR 152 HD2 0.04 -0.05 -0.10 -0.04 7.15 7.00 2agaA9 TYR 152 HE2 -0.04 0.03 -0.03 -0.04 6.85 6.76 2agaA9 LEU 153 H 0.27 0.99 0.04 -0.55 8.37 9.13 2agaA9 LEU 153 HA 0.32 0.04 0.28 -0.75 4.35 4.23 2agaA9 LEU 153 HB2 0.26 0.05 -0.10 -0.04 1.64 1.81 2agaA9 LEU 153 HB3 0.14 0.05 0.02 -0.04 1.64 1.81 2agaA9 LEU 153 HG -0.31 -0.04 -0.43 -0.04 1.64 0.82 2agaA9 LEU 153 HD13 -0.05 -0.01 -0.15 -0.04 0.93 0.67 2agaA9 LEU 153 HD23 -0.50 0.01 -0.22 -0.04 0.89 0.14 2agaA9 ALA 154 H 0.06 0.32 -0.32 -0.55 8.40 7.92 2agaA9 ALA 154 HA -0.12 0.05 0.39 -0.75 4.34 3.91 2agaA9 ALA 154 HB3 0.01 0.05 0.06 -0.04 1.41 1.49 2agaA9 LEU 155 H 0.07 0.19 -0.46 -0.55 8.37 7.62 2agaA9 LEU 155 HA 0.02 0.05 0.39 -0.75 4.35 4.05 2agaA9 LEU 155 HB2 -0.03 -0.00 0.13 -0.04 1.64 1.70 2agaA9 LEU 155 HB3 -0.02 0.19 0.32 -0.04 1.64 2.09 2agaA9 LEU 155 HG -0.20 -0.02 0.00 -0.04 1.64 1.38 2agaA9 LEU 155 HD13 -0.25 0.07 -0.12 -0.04 0.93 0.59 2agaA9 LEU 155 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.78 2agaA9 PHE 156 H 0.27 0.73 -0.32 -0.55 8.34 8.46 2agaA9 PHE 156 HA 0.09 0.03 0.41 -0.75 4.62 4.39 2agaA9 PHE 156 HB2 0.29 -0.03 0.00 -0.04 3.15 3.37 2agaA9 PHE 156 HB3 0.09 0.18 0.18 -0.04 3.06 3.47 2agaA9 PHE 156 HD2 0.15 -0.03 -0.05 -0.04 7.28 7.31 2agaA9 PHE 156 HE2 0.41 -0.02 -0.15 -0.04 7.38 7.58 2agaA9 PHE 156 HZ 0.45 -0.04 -0.14 -0.04 7.32 7.54 2agaA9 LEU 157 H -0.22 0.59 -0.09 -0.55 8.37 8.11 2agaA9 LEU 157 HA -0.61 -0.02 0.36 -0.75 4.35 3.32 2agaA9 LEU 157 HB2 -0.22 0.11 0.07 -0.04 1.64 1.55 2agaA9 LEU 157 HB3 -0.32 -0.06 0.01 -0.04 1.64 1.23 2agaA9 LEU 157 HG -0.65 0.34 0.02 -0.04 1.64 1.31 2agaA9 LEU 157 HD13 -1.57 -0.03 -0.11 -0.04 0.93 -0.82 2agaA9 LEU 157 HD23 -1.72 -0.06 -0.13 -0.04 0.89 -1.06 2agaA9 ALA 158 H -0.03 0.47 -0.40 -0.55 8.40 7.90 2agaA9 ALA 158 HA 0.02 0.04 0.41 -0.75 4.34 4.06 2agaA9 ALA 158 HB3 0.02 0.02 0.07 -0.04 1.41 1.48 2agaA9 GLN 159 H 0.08 0.51 -0.15 -0.55 8.47 8.36 2agaA9 GLN 159 HA 0.06 0.04 0.39 -0.75 4.36 4.09 2agaA9 GLN 159 HB2 0.22 0.06 0.13 -0.04 2.15 2.52 2agaA9 GLN 159 HB3 0.10 -0.05 0.04 -0.04 2.02 2.07 2agaA9 GLN 159 HG2 0.06 0.03 0.15 -0.04 2.40 2.60 2agaA9 GLN 159 HG3 0.14 -0.04 0.06 -0.04 2.39 2.51 2agaA9 GLN 159 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.90 2agaA9 GLN 159 HE22 0.07 -0.01 -0.02 -0.04 7.69 7.70 2agaA9 LEU 160 H 0.10 0.59 -0.12 -0.55 8.37 8.39 2agaA9 LEU 160 HA 0.14 0.04 0.41 -0.75 4.35 4.18 2agaA9 LEU 160 HB2 0.18 -0.03 0.03 -0.04 1.64 1.77 2agaA9 LEU 160 HB3 0.17 0.05 0.05 -0.04 1.64 1.88 2agaA9 LEU 160 HG -0.08 0.34 0.07 -0.04 1.64 1.92 2agaA9 LEU 160 HD13 0.04 -0.00 -0.21 -0.04 0.93 0.72 2agaA9 LEU 160 HD23 -0.46 -0.03 -0.07 -0.04 0.89 0.29 2agaA9 GLN 161 H 0.04 0.53 -0.35 -0.55 8.47 8.14 2agaA9 GLN 161 HA 0.25 -0.09 0.31 -0.75 4.36 4.07 2agaA9 GLN 161 HB2 0.06 0.06 0.26 -0.04 2.15 2.49 2agaA9 GLN 161 HB3 0.22 -0.00 -0.02 -0.04 2.02 2.17 2agaA9 GLN 161 HG2 -0.15 -0.19 0.04 -0.04 2.40 2.06 2agaA9 GLN 161 HG3 -0.03 0.09 -0.04 -0.04 2.39 2.38 2agaA9 GLN 161 HE21 -0.10 -0.13 -0.10 -0.04 6.97 6.61 2agaA9 GLN 161 HE22 -0.42 0.22 -0.03 -0.04 7.69 7.42 2agaA9 GLN 162 H 0.08 0.69 -0.07 -0.55 8.47 8.62 2agaA9 GLN 162 HA 0.02 0.06 0.45 -0.75 4.36 4.14 2agaA9 GLN 162 HB2 0.04 0.08 0.14 -0.04 2.15 2.37 2agaA9 GLN 162 HB3 0.02 -0.05 0.01 -0.04 2.02 1.96 2agaA9 GLN 162 HG2 0.02 -0.01 0.03 -0.04 2.40 2.40 2agaA9 GLN 162 HG3 0.04 0.03 0.03 -0.04 2.39 2.45 2agaA9 GLN 162 HE21 0.02 -0.00 -0.03 -0.04 6.97 6.92 2agaA9 GLN 162 HE22 0.01 -0.04 -0.02 -0.04 7.69 7.59 2agaA9 GLU 163 H 0.08 0.26 -0.46 -0.55 8.60 7.94 2agaA9 GLU 163 HA 0.04 0.02 0.50 -0.75 4.29 4.09 2agaA9 GLU 163 HB2 0.06 -0.10 0.08 -0.04 2.09 2.08 2agaA9 GLU 163 HB3 0.08 0.25 0.16 -0.04 1.99 2.44 2agaA9 GLU 163 HG2 0.12 -0.15 0.02 -0.04 2.34 2.29 2agaA9 GLU 163 HG3 0.11 0.25 -0.05 -0.04 2.34 2.62 2agaA9 GLY 164 H 0.11 0.38 -0.40 -0.55 8.43 7.98 2agaA9 GLY 164 HA2 -0.01 0.06 0.44 -0.51 4.01 3.98 2agaA9 GLY 164 HA3 0.08 -0.12 0.39 -0.51 4.01 3.85 2agaA9 TYR 165 H 0.16 0.08 0.04 -0.55 8.29 8.01 2agaA9 TYR 165 HA -0.04 -0.09 0.41 -0.75 4.56 4.09 2agaA9 TYR 165 HB2 -0.04 0.00 -0.54 -0.04 3.06 2.44 2agaA9 TYR 165 HB3 -0.08 -0.05 0.10 -0.04 2.98 2.92 2agaA9 TYR 165 HD2 -0.05 -0.06 0.04 -0.04 7.15 7.05 2agaA9 TYR 165 HE2 -0.05 -0.08 -0.01 -0.04 6.85 6.67 2agaA9 SER 166 H -0.07 0.08 0.02 -0.55 8.46 7.94 2agaA9 SER 166 HA -0.29 0.22 0.51 -0.75 4.49 4.18 2agaA9 SER 166 HB2 0.10 -0.10 0.39 -0.04 3.95 4.31 2agaA9 SER 166 HB3 0.05 0.03 0.20 -0.04 3.93 4.17 2agaA9 ILE 167 H -0.47 0.23 0.22 -0.55 8.25 7.68 2agaA9 ILE 167 HA 0.10 0.45 1.12 -0.75 4.18 5.10 2agaA9 ILE 167 HB 0.13 -0.19 0.14 -0.04 1.89 1.94 2agaA9 ILE 167 HG12 -0.02 0.13 -0.14 -0.04 1.49 1.42 2agaA9 ILE 167 HG13 -0.10 -0.32 -0.33 -0.04 1.21 0.42 2agaA9 ILE 167 HG23 -0.11 0.01 -0.01 -0.04 0.93 0.78 2agaA9 ILE 167 HD13 -0.08 0.05 -0.01 -0.04 0.88 0.80 2agaA9 PHE 168 H 0.47 0.63 0.31 -0.55 8.34 9.19 2agaA9 PHE 168 HA 0.01 0.02 1.19 -0.75 4.62 5.09 2agaA9 PHE 168 HB2 -0.06 -0.05 0.05 -0.04 3.15 3.05 2agaA9 PHE 168 HB3 -0.07 0.07 -0.23 -0.04 3.06 2.79 2agaA9 PHE 168 HD2 -0.10 0.05 -0.23 -0.04 7.28 6.95 2agaA9 PHE 168 HE2 -0.19 0.04 -0.18 -0.04 7.38 7.00 2agaA9 PHE 168 HZ -0.24 0.19 -0.02 -0.04 7.32 7.21 2agaA9 VAL 169 H 0.13 0.39 0.18 -0.55 8.24 8.39 2agaA9 VAL 169 HA 0.11 0.10 0.90 -0.75 4.13 4.48 2agaA9 VAL 169 HB 0.22 -0.04 0.02 -0.04 2.12 2.27 2agaA9 VAL 169 HG13 0.09 0.01 -0.22 -0.04 0.97 0.82 2agaA9 VAL 169 HG23 0.08 0.01 -0.01 -0.04 0.95 0.99 2agaA9 VAL 170 H 0.07 0.73 0.38 -0.55 8.24 8.87 2agaA9 VAL 170 HA 0.06 0.04 0.81 -0.75 4.13 4.28 2agaA9 VAL 170 HB 0.05 -0.04 0.11 -0.04 2.12 2.19 2agaA9 VAL 170 HG13 0.03 -0.01 -0.22 -0.04 0.97 0.73 2agaA9 VAL 170 HG23 0.04 -0.01 -0.26 -0.04 0.95 0.68 2agaA9 LYS 171 H 0.06 0.76 0.43 -0.55 8.42 9.12 2agaA9 LYS 171 HA 0.06 0.13 0.99 -0.75 4.32 4.75 2agaA9 LYS 171 HB2 0.06 -0.02 -0.02 -0.04 1.87 1.85 2agaA9 LYS 171 HB3 0.07 0.02 0.04 -0.04 1.79 1.87 2agaA9 LYS 171 HG2 0.07 -0.06 -0.59 -0.04 1.46 0.84 2agaA9 LYS 171 HG3 0.06 -0.01 -0.02 -0.04 1.46 1.45 2agaA9 LYS 171 HD2 0.09 0.02 -0.12 -0.04 1.69 1.64 2agaA9 LYS 171 HD3 0.08 -0.01 -0.11 -0.04 1.68 1.60 2agaA9 LYS 171 HE2 0.10 -0.04 -0.08 -0.04 2.99 2.93 2agaA9 LYS 171 HE3 0.08 0.00 -0.07 -0.04 2.99 2.96 2agaA9 GLY 172 H 0.06 0.29 0.20 -0.55 8.43 8.43 2agaA9 GLY 172 HA2 0.06 0.07 0.30 -0.51 4.01 3.93 2agaA9 GLY 172 HA3 0.07 0.01 0.86 -0.51 4.01 4.44 2agaA9 ASP 173 H 0.08 0.20 -0.01 -0.55 8.40 8.11 2agaA9 ASP 173 HA 0.07 0.10 0.67 -0.75 4.63 4.71 2agaA9 ASP 173 HB2 0.09 0.01 0.06 -0.04 2.71 2.83 2agaA9 ASP 173 HB3 0.08 0.07 -0.08 -0.04 2.70 2.72 2agaA9 LEU 174 H 0.07 0.17 0.18 -0.55 8.37 8.24 2agaA9 LEU 174 HA 0.07 0.19 0.83 -0.75 4.35 4.68 2agaA9 LEU 174 HB2 0.07 -0.06 -0.03 -0.04 1.64 1.58 2agaA9 LEU 174 HB3 0.06 0.02 0.07 -0.04 1.64 1.76 2agaA9 LEU 174 HG 0.05 -0.11 -0.05 -0.04 1.64 1.49 2agaA9 LEU 174 HD13 0.02 0.10 -0.05 -0.04 0.93 0.96 2agaA9 LEU 174 HD23 0.01 -0.02 -0.12 -0.04 0.89 0.72 2agaA9 PRO 175 HA 0.10 0.06 0.50 -0.51 4.44 4.58 2agaA9 PRO 175 HB2 0.15 0.08 0.05 -0.04 2.28 2.52 2agaA9 PRO 175 HB3 0.25 -0.01 0.14 -0.04 2.02 2.37 2agaA9 PRO 175 HG2 0.00 0.09 0.07 -0.04 2.03 2.15 2agaA9 PRO 175 HG3 0.22 0.02 0.13 -0.04 2.03 2.36 2agaA9 PRO 175 HD2 0.01 0.09 0.15 -0.04 3.68 3.89 2agaA9 PRO 175 HD3 0.10 0.19 0.23 -0.04 3.65 4.13 2agaA9 ASP 176 H 0.07 0.23 0.21 -0.55 8.40 8.37 2agaA9 ASP 176 HA 0.02 0.19 0.95 -0.75 4.63 5.04 2agaA9 ASP 176 HB2 0.02 -0.01 -0.00 -0.04 2.71 2.68 2agaA9 ASP 176 HB3 0.02 0.07 0.04 -0.04 2.70 2.79 2agaA9 CYS 177 H -0.01 0.06 0.17 -0.55 8.50 8.17 2agaA9 CYS 177 HA 0.01 0.32 0.96 -0.75 4.58 5.12 2agaA9 CYS 177 HB2 -0.09 -0.16 0.26 -0.04 2.97 2.95 2agaA9 CYS 177 HB3 -0.03 0.03 0.14 -0.04 2.97 3.06 2agaA9 GLU 178 H -0.06 0.20 0.18 -0.55 8.60 8.38 2agaA9 GLU 178 HA -0.00 0.11 0.41 -0.75 4.29 4.06 2agaA9 GLU 178 HB2 -0.02 0.08 0.09 -0.04 2.09 2.20 2agaA9 GLU 178 HB3 0.04 0.07 0.10 -0.04 1.99 2.15 2agaA9 GLU 178 HG2 -0.03 -0.11 0.16 -0.04 2.34 2.32 2agaA9 GLU 178 HG3 -0.10 0.08 0.10 -0.04 2.34 2.38 2agaA9 ALA 179 H -0.04 0.09 -0.19 -0.55 8.40 7.71 2agaA9 ALA 179 HA -0.02 0.14 0.35 -0.75 4.34 4.06 2agaA9 ALA 179 HB3 -0.07 0.01 0.05 -0.04 1.41 1.36 2agaA9 ASP 180 H -0.03 0.20 -0.31 -0.55 8.40 7.72 2agaA9 ASP 180 HA -0.03 0.03 0.40 -0.75 4.63 4.28 2agaA9 ASP 180 HB2 -0.01 -0.19 0.22 -0.04 2.71 2.69 2agaA9 ASP 180 HB3 -0.00 0.21 0.08 -0.04 2.70 2.95 2agaA9 GLN 181 H -0.01 0.31 -0.31 -0.55 8.47 7.92 2agaA9 GLN 181 HA -0.00 -0.07 0.61 -0.75 4.36 4.14 2agaA9 GLN 181 HB2 0.01 0.11 0.20 -0.04 2.15 2.43 2agaA9 GLN 181 HB3 0.01 0.28 0.14 -0.04 2.02 2.41 2agaA9 GLN 181 HG2 0.01 -0.03 0.02 -0.04 2.40 2.35 2agaA9 GLN 181 HG3 0.00 -0.04 -0.01 -0.04 2.39 2.30 2agaA9 GLN 181 HE21 0.01 -0.00 -0.04 -0.04 6.97 6.90 2agaA9 GLN 181 HE22 0.01 -0.03 -0.03 -0.04 7.69 7.60 2agaA9 LEU 182 H -0.01 0.38 -0.02 -0.55 8.37 8.18 2agaA9 LEU 182 HA -0.00 0.08 0.27 -0.75 4.35 3.95 2agaA9 LEU 182 HB2 -0.03 0.01 0.08 -0.04 1.64 1.66 2agaA9 LEU 182 HB3 -0.01 -0.13 0.10 -0.04 1.64 1.56 2agaA9 LEU 182 HG 0.01 0.22 -0.01 -0.04 1.64 1.82 2agaA9 LEU 182 HD13 0.04 -0.05 -0.22 -0.04 0.93 0.66 2agaA9 LEU 182 HD23 0.02 -0.02 -0.00 -0.04 0.89 0.85 2agaA9 LEU 183 H -0.03 0.38 -0.46 -0.55 8.37 7.70 2agaA9 LEU 183 HA -0.04 -0.09 0.36 -0.75 4.35 3.82 2agaA9 LEU 183 HB2 -0.06 -0.15 0.15 -0.04 1.64 1.54 2agaA9 LEU 183 HB3 -0.03 0.29 0.17 -0.04 1.64 2.03 2agaA9 LEU 183 HG -0.04 0.10 0.07 -0.04 1.64 1.73 2agaA9 LEU 183 HD13 -0.02 -0.00 -0.16 -0.04 0.93 0.71 2agaA9 LEU 183 HD23 -0.04 -0.08 -0.03 -0.04 0.89 0.70 2agaA9 GLN 184 H -0.01 0.17 -0.32 -0.55 8.47 7.76 2agaA9 GLN 184 HA -0.01 0.18 0.71 -0.75 4.36 4.48 2agaA9 GLN 184 HB2 -0.01 -0.05 -0.03 -0.04 2.15 2.02 2agaA9 GLN 184 HB3 -0.00 -0.04 -0.03 -0.04 2.02 1.91 2agaA9 GLN 184 HG2 -0.01 0.02 0.11 -0.04 2.40 2.48 2agaA9 GLN 184 HG3 -0.01 0.11 -0.10 -0.04 2.39 2.34 2agaA9 GLN 184 HE21 -0.00 -0.04 -0.00 -0.04 6.97 6.88 2agaA9 GLN 184 HE22 -0.00 0.02 0.01 -0.04 7.69 7.67 2agaA9 MET 185 H -0.00 0.02 0.20 -0.55 8.47 8.15 2agaA9 MET 185 HA 0.00 -0.02 0.42 -0.75 4.52 4.17 2agaA9 MET 185 HB2 0.00 -0.01 0.25 -0.04 2.15 2.35 2agaA9 MET 185 HB3 0.00 -0.10 0.30 -0.04 2.03 2.19 2agaA9 MET 185 HG2 0.00 0.05 0.05 -0.04 2.63 2.69 2agaA9 MET 185 HG3 0.00 -0.03 0.04 -0.04 2.56 2.54 2agaA9 MET 185 HE3 0.01 -0.01 -0.02 -0.04 2.10 2.04 2agaA9 ILE 186 H 0.00 0.23 0.47 -0.55 8.25 8.39 2agaA9 ILE 186 HA 0.00 0.10 0.84 -0.75 4.18 4.37 2agaA9 ILE 186 HB 0.00 0.04 0.07 -0.04 1.89 1.95 2agaA9 ILE 186 HG12 -0.00 0.23 -0.36 -0.04 1.49 1.31 2agaA9 ILE 186 HG13 -0.00 -0.06 -0.09 -0.04 1.21 1.02 2agaA9 ILE 186 HG23 0.00 -0.03 -0.03 -0.04 0.93 0.83 2agaA9 ILE 186 HD13 0.00 0.02 -0.16 -0.04 0.88 0.70 2agaA9 ARG 187 H 0.01 0.14 0.11 -0.55 8.46 8.17 2agaA9 ARG 187 HA 0.00 0.23 0.92 -0.75 4.34 4.73 2agaA9 ARG 187 HB2 0.01 -0.02 -0.08 -0.04 1.90 1.76 2agaA9 ARG 187 HB3 0.01 -0.10 -0.01 -0.04 1.80 1.66 2agaA9 ARG 187 HG2 0.01 -0.02 -0.08 -0.04 1.67 1.54 2agaA9 ARG 187 HG3 0.01 0.10 -0.34 -0.04 1.67 1.40 2agaA9 ARG 187 HD2 0.01 0.13 -0.12 -0.04 3.22 3.20 2agaA9 ARG 187 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 2agaA9 VAL 188 H 0.00 0.08 0.08 -0.55 8.24 7.86 2agaA9 VAL 188 HA 0.00 0.16 0.49 -0.75 4.13 4.03 2agaA9 VAL 188 HB 0.00 -0.08 0.17 -0.04 2.12 2.16 2agaA9 VAL 188 HG13 0.00 0.01 -0.08 -0.04 0.97 0.86 2agaA9 VAL 188 HG23 0.00 0.01 0.02 -0.04 0.95 0.94 2agaA9 GLN 189 H 0.00 0.07 -0.08 -0.55 8.47 7.92 2agaA9 GLN 189 HA 0.00 0.12 0.50 -0.75 4.36 4.23 2agaA9 GLN 189 HB2 0.00 0.09 -0.23 -0.04 2.15 1.97 2agaA9 GLN 189 HB3 0.00 -0.06 0.08 -0.04 2.02 2.00 2agaA9 GLN 189 HG2 0.00 0.02 0.01 -0.04 2.40 2.39 2agaA9 GLN 189 HG3 0.00 -0.03 0.00 -0.04 2.39 2.32 2agaA9 GLN 189 HE21 0.00 -0.03 -0.11 -0.04 6.97 6.78 2agaA9 GLN 189 HE22 0.00 -0.11 -0.10 -0.04 7.69 7.45 2agaA9 GLN 190 H 0.01 0.14 -0.07 -0.55 8.47 8.00 2agaA9 GLN 190 HA 0.01 0.19 0.51 -0.75 4.36 4.31 2agaA9 GLN 190 HB2 0.01 -0.02 -0.01 -0.04 2.15 2.09 2agaA9 GLN 190 HB3 0.01 0.05 0.05 -0.04 2.02 2.09 2agaA9 GLN 190 HG2 0.01 0.02 0.02 -0.04 2.40 2.41 2agaA9 GLN 190 HG3 0.01 0.02 0.05 -0.04 2.39 2.43 2agaA9 GLN 190 HE21 0.01 0.01 0.00 -0.04 6.97 6.95 2agaA9 GLN 190 HE22 0.01 0.01 -0.01 -0.04 7.69 7.65