============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. TYR 4 0.840 39.088 16.117 54.175 -99.200 -91.000 PHE 9 1.000 30.064 12.044 52.146 -99.200 -91.000 TYR 19 0.840 28.053 19.678 38.710 -99.200 -91.000 PHE 25 1.000 43.270 13.002 46.793 -99.200 -91.000 TYR 26 0.840 38.670 15.195 47.511 -99.200 -91.000 TYR 29 0.840 40.255 9.281 50.165 -99.200 -91.000 PHE 33 1.000 31.934 7.684 53.566 -99.200 -91.000 TYR 38 0.840 24.197 9.835 39.200 -99.200 -91.000 PHE 54 1.000 37.717 4.157 41.510 -99.200 -91.000 PHE 73 1.000 25.725 13.518 52.137 -99.200 -91.000 PHE 76 1.000 29.685 21.832 42.747 -99.200 -91.000 PHE 80 1.000 30.588 27.142 41.430 -99.200 -91.000 HIS 81 0.900 39.035 26.878 41.372 -99.200 -91.000 HIS 88 0.900 23.238 23.837 32.850 -99.200 -91.000 TRP 108 1.040 43.620 24.887 45.383 -99.200 -91.000 TRP6 108 1.020 45.711 24.239 46.252 -99.200 -91.000 TYR 128 0.840 33.256 27.892 46.367 -99.200 -91.000 TRP 131 1.040 29.286 32.181 41.775 -99.200 -91.000 TRP6 131 1.020 28.436 32.637 39.639 -99.200 -91.000 PHE 132 1.000 27.269 26.419 45.321 -99.200 -91.000 PHE 135 1.000 22.206 25.301 48.067 -99.200 -91.000 PHE 141 1.000 35.129 20.209 55.188 -99.200 -91.000 TYR 146 0.840 49.685 24.914 51.877 -99.200 -91.000 HIS 147 0.900 43.348 22.474 49.239 -99.200 -91.000 PHE 148 1.000 37.199 27.887 51.076 -99.200 -91.000 HIS 160 0.900 3.566 30.065 45.564 -99.200 -91.000 HIS 161 0.900 9.946 22.517 47.855 -99.200 -91.000 HIS 162 0.900 6.350 27.274 42.226 -99.200 -91.000 HIS 163 0.900 13.743 20.216 44.608 -99.200 -91.000 HIS 164 0.900 8.855 20.634 38.466 -99.200 -91.000 HIS 165 0.900 9.661 17.392 46.067 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i9fA1 PRO 20 HA -1.65 -0.03 0.24 -0.51 4.44 2.49 3i9fA1 PRO 20 HB2 -1.38 -0.02 -0.01 -0.04 2.28 0.83 3i9fA1 PRO 20 HB3 -0.97 0.01 -0.02 -0.04 2.02 0.99 3i9fA1 PRO 20 HG2 -0.18 0.03 0.01 -0.04 2.03 1.85 3i9fA1 PRO 20 HG3 -0.00 0.02 0.01 -0.04 2.03 2.01 3i9fA1 PRO 20 HD2 -0.05 0.03 0.07 -0.04 3.68 3.69 3i9fA1 PRO 20 HD3 0.06 0.10 0.06 -0.04 3.65 3.83 3i9fA1 GLU 21 H -0.24 0.19 0.08 -0.55 8.60 8.09 3i9fA1 GLU 21 HA -0.05 0.12 0.60 -0.75 4.29 4.21 3i9fA1 GLU 21 HB2 -0.03 0.04 -0.09 -0.04 2.09 1.97 3i9fA1 GLU 21 HB3 0.01 0.06 0.06 -0.04 1.99 2.08 3i9fA1 GLU 21 HG2 0.06 0.05 0.02 -0.04 2.34 2.44 3i9fA1 GLU 21 HG3 0.23 -0.01 0.07 -0.04 2.34 2.58 3i9fA1 GLU 22 H -0.22 0.15 -0.21 -0.55 8.60 7.78 3i9fA1 GLU 22 HA -0.02 0.10 0.29 -0.75 4.29 3.91 3i9fA1 TYR 23 H -0.56 0.04 -0.35 -0.55 8.29 6.87 3i9fA1 TYR 23 HA -0.13 0.25 0.83 -0.75 4.56 4.76 3i9fA1 TYR 23 HB2 -0.38 0.00 -0.14 -0.04 3.06 2.51 3i9fA1 TYR 23 HB3 -0.03 0.03 -0.20 -0.04 2.98 2.74 3i9fA1 TYR 23 HD2 -0.09 0.03 -0.15 -0.04 7.15 6.90 3i9fA1 TYR 23 HE2 0.09 0.07 -0.00 -0.04 6.85 6.96 3i9fA1 LEU 24 H -0.52 0.43 0.06 -0.55 8.37 7.80 3i9fA1 LEU 24 HA -0.23 0.00 0.23 -0.75 4.35 3.60 3i9fA1 LEU 24 HB2 -0.12 0.16 0.14 -0.04 1.64 1.79 3i9fA1 LEU 24 HB3 0.04 0.02 -0.06 -0.04 1.64 1.60 3i9fA1 LEU 24 HG -0.26 -0.03 0.03 -0.04 1.64 1.34 3i9fA1 LEU 24 HD13 0.17 -0.01 -0.13 -0.04 0.93 0.93 3i9fA1 LEU 24 HD23 0.09 -0.02 -0.09 -0.04 0.89 0.82 3i9fA1 PRO 25 HA -0.01 0.06 0.22 -0.51 4.44 4.20 3i9fA1 PRO 25 HB2 0.03 0.05 -0.09 -0.04 2.28 2.23 3i9fA1 PRO 25 HB3 0.18 0.05 -0.01 -0.04 2.02 2.20 3i9fA1 PRO 25 HG2 0.03 0.22 0.03 -0.04 2.03 2.27 3i9fA1 PRO 25 HG3 0.17 -0.02 0.04 -0.04 2.03 2.18 3i9fA1 PRO 25 HD2 -0.08 0.12 -0.50 -0.04 3.68 3.17 3i9fA1 PRO 25 HD3 -0.08 0.03 0.08 -0.04 3.65 3.64 3i9fA1 ASN 26 H -0.08 0.19 -0.31 -0.55 8.53 7.78 3i9fA1 ASN 26 HA -0.07 0.01 0.42 -0.75 4.76 4.37 3i9fA1 ASN 26 HB2 -0.06 -0.02 0.08 -0.04 2.88 2.84 3i9fA1 ASN 26 HB3 -0.13 0.22 0.07 -0.04 2.79 2.91 3i9fA1 ASN 26 HD21 -0.11 -0.03 -0.10 -0.04 7.03 6.74 3i9fA1 ASN 26 HD22 -0.20 0.02 -0.07 -0.04 7.74 7.45 3i9fA1 ILE 27 H -0.34 0.36 -0.43 -0.55 8.25 7.29 3i9fA1 ILE 27 HA -0.28 0.06 0.38 -0.75 4.18 3.58 3i9fA1 ILE 27 HB -0.91 0.09 0.09 -0.04 1.89 1.13 3i9fA1 ILE 27 HG12 -0.43 -0.04 -0.11 -0.04 1.49 0.87 3i9fA1 ILE 27 HG13 -0.47 0.10 -0.07 -0.04 1.21 0.73 3i9fA1 ILE 27 HG23 -0.60 -0.02 -0.15 -0.04 0.93 0.12 3i9fA1 ILE 27 HD13 -0.76 -0.05 -0.16 -0.04 0.88 -0.13 3i9fA1 PHE 28 H -0.59 0.41 0.03 -0.55 8.34 7.64 3i9fA1 PHE 28 HA -0.44 0.16 0.65 -0.75 4.62 4.23 3i9fA1 PHE 28 HB2 -1.56 -0.01 -0.13 -0.04 3.15 1.41 3i9fA1 PHE 28 HB3 -0.67 0.04 -0.01 -0.04 3.06 2.38 3i9fA1 PHE 28 HD2 -1.49 0.07 -0.12 -0.04 7.28 5.71 3i9fA1 PHE 28 HE2 -0.78 -0.06 -0.12 -0.04 7.38 6.38 3i9fA1 PHE 28 HZ -0.28 -0.09 -0.15 -0.04 7.32 6.76 3i9fA1 GLU 29 H -0.11 0.34 -0.46 -0.55 8.60 7.82 3i9fA1 GLU 29 HA 0.12 -0.06 0.23 -0.75 4.29 3.83 3i9fA1 GLU 29 HB2 0.02 -0.03 -0.07 -0.04 2.09 1.97 3i9fA1 GLU 29 HB3 -0.02 0.10 0.08 -0.04 1.99 2.10 3i9fA1 GLU 29 HG2 0.02 -0.01 -0.22 -0.04 2.34 2.10 3i9fA1 GLU 29 HG3 0.04 -0.05 -0.12 -0.04 2.34 2.17 3i9fA1 GLY 30 H 0.03 0.12 -0.23 -0.55 8.43 7.81 3i9fA1 GLY 30 HA2 0.05 0.00 0.28 -0.51 4.01 3.83 3i9fA1 GLY 30 HA3 0.06 -0.01 0.25 -0.51 4.01 3.80 3i9fA1 LYS 31 H 0.15 0.14 -0.29 -0.55 8.42 7.88 3i9fA1 LYS 31 HA 0.12 0.15 0.83 -0.75 4.32 4.66 3i9fA1 LYS 32 H 0.12 0.12 0.13 -0.55 8.42 8.25 3i9fA1 LYS 32 HA 0.15 0.15 0.65 -0.75 4.32 4.52 3i9fA1 GLY 33 H 0.09 0.54 0.38 -0.55 8.43 8.89 3i9fA1 GLY 33 HA2 0.08 0.03 0.41 -0.51 4.01 4.02 3i9fA1 GLY 33 HA3 0.16 0.11 0.45 -0.51 4.01 4.22 3i9fA1 VAL 34 H 0.11 0.20 0.25 -0.55 8.24 8.25 3i9fA1 VAL 34 HA 0.07 0.09 0.86 -0.75 4.13 4.40 3i9fA1 VAL 34 HB 0.11 -0.02 0.42 -0.04 2.12 2.59 3i9fA1 VAL 34 HG13 0.23 0.00 -0.15 -0.04 0.97 1.01 3i9fA1 VAL 34 HG23 0.07 0.01 0.11 -0.04 0.95 1.11 3i9fA1 ILE 35 H 0.08 0.73 0.51 -0.55 8.25 9.01 3i9fA1 ILE 35 HA 0.20 0.22 1.07 -0.75 4.18 4.92 3i9fA1 ILE 35 HB -0.01 -0.01 0.07 -0.04 1.89 1.89 3i9fA1 ILE 35 HG12 0.10 -0.01 -0.14 -0.04 1.49 1.39 3i9fA1 ILE 35 HG13 0.04 0.06 -0.34 -0.04 1.21 0.93 3i9fA1 ILE 35 HG23 0.04 -0.03 -0.23 -0.04 0.93 0.66 3i9fA1 ILE 35 HD13 -0.48 0.01 -0.17 -0.04 0.88 0.20 3i9fA1 VAL 36 H 0.13 0.67 0.41 -0.55 8.24 8.90 3i9fA1 VAL 36 HA 0.13 0.26 1.11 -0.75 4.13 4.88 3i9fA1 VAL 36 HB 0.03 -0.01 0.19 -0.04 2.12 2.30 3i9fA1 VAL 36 HG13 -0.12 -0.03 -0.27 -0.04 0.97 0.51 3i9fA1 VAL 36 HG23 0.00 0.01 -0.17 -0.04 0.95 0.76 3i9fA1 ASP 37 H 0.05 0.68 0.25 -0.55 8.40 8.83 3i9fA1 ASP 37 HA 0.01 0.10 0.91 -0.75 4.63 4.90 3i9fA1 ASP 37 HB2 0.04 0.05 0.03 -0.04 2.71 2.80 3i9fA1 ASP 37 HB3 0.05 -0.05 0.27 -0.04 2.70 2.94 3i9fA1 TYR 38 H -0.09 0.67 0.20 -0.55 8.29 8.52 3i9fA1 TYR 38 HA -0.06 -0.01 0.43 -0.75 4.56 4.16 3i9fA1 TYR 38 HB2 -0.48 0.02 -0.01 -0.04 3.06 2.56 3i9fA1 TYR 38 HB3 -1.08 -0.00 0.14 -0.04 2.98 2.00 3i9fA1 TYR 38 HD2 -0.01 0.03 -0.20 -0.04 7.15 6.93 3i9fA1 TYR 38 HE2 0.13 0.02 -0.11 -0.04 6.85 6.85 3i9fA1 GLY 39 H 0.19 0.62 0.44 -0.55 8.43 9.13 3i9fA1 GLY 39 HA2 0.18 -0.06 0.47 -0.51 4.01 4.09 3i9fA1 GLY 39 HA3 0.22 0.09 0.78 -0.51 4.01 4.60 3i9fA1 CYS 40 H 0.12 0.29 0.11 -0.55 8.50 8.47 3i9fA1 CYS 40 HA 0.15 0.06 0.07 -0.75 4.58 4.11 3i9fA1 CYS 40 HB2 0.14 -0.08 -0.08 -0.04 2.97 2.90 3i9fA1 CYS 40 HB3 0.11 0.07 0.00 -0.04 2.97 3.11 3i9fA1 GLY 41 H 0.11 0.01 -0.22 -0.55 8.43 7.78 3i9fA1 GLY 41 HA2 0.10 -0.03 0.26 -0.51 4.01 3.82 3i9fA1 GLY 41 HA3 0.12 0.05 0.30 -0.51 4.01 3.97 3i9fA1 ASN 42 H 0.14 0.12 0.20 -0.55 8.53 8.45 3i9fA1 ASN 42 HA 0.12 0.05 0.46 -0.75 4.76 4.64 3i9fA1 ASN 42 HB2 0.19 -0.01 0.04 -0.04 2.88 3.06 3i9fA1 ASN 42 HB3 0.13 0.05 0.16 -0.04 2.79 3.08 3i9fA1 ASN 42 HD21 0.23 0.11 0.05 -0.04 7.03 7.38 3i9fA1 ASN 42 HD22 0.16 0.00 0.09 -0.04 7.74 7.96 3i9fA1 GLY 43 H 0.21 0.39 -0.14 -0.55 8.43 8.35 3i9fA1 GLY 43 HA2 0.18 -0.03 0.17 -0.51 4.01 3.82 3i9fA1 GLY 43 HA3 0.18 0.25 0.66 -0.51 4.01 4.58 3i9fA1 PHE 44 H 0.34 0.06 -0.05 -0.55 8.34 8.14 3i9fA1 PHE 44 HA 0.06 0.15 0.27 -0.75 4.62 4.34 3i9fA1 PHE 44 HB2 0.06 0.03 0.06 -0.04 3.15 3.25 3i9fA1 PHE 44 HB3 0.04 -0.04 0.11 -0.04 3.06 3.13 3i9fA1 PHE 44 HD2 -0.55 0.00 -0.06 -0.04 7.28 6.63 3i9fA1 PHE 44 HE2 -0.23 0.02 -0.04 -0.04 7.38 7.09 3i9fA1 PHE 44 HZ -0.09 0.02 -0.03 -0.04 7.32 7.19 3i9fA1 TYR 45 H 0.41 0.09 -0.11 -0.55 8.29 8.13 3i9fA1 TYR 45 HA 0.09 0.12 0.11 -0.75 4.56 4.13 3i9fA1 TYR 45 HB2 0.13 -0.00 -0.01 -0.04 3.06 3.14 3i9fA1 TYR 45 HB3 0.10 0.06 -0.03 -0.04 2.98 3.06 3i9fA1 TYR 45 HD2 0.16 0.01 -0.03 -0.04 7.15 7.24 3i9fA1 TYR 45 HE2 0.20 0.03 -0.07 -0.04 6.85 6.97 3i9fA1 CYS 46 H 0.09 0.26 -0.64 -0.55 8.50 7.67 3i9fA1 CYS 46 HA -0.05 0.05 0.17 -0.75 4.58 3.99 3i9fA1 CYS 46 HB2 -0.00 0.22 0.05 -0.04 2.97 3.20 3i9fA1 CYS 46 HB3 -0.47 0.06 -0.08 -0.04 2.97 2.44 3i9fA1 LYS 47 H -0.18 0.30 -0.08 -0.55 8.42 7.90 3i9fA1 LYS 47 HA -0.46 0.09 0.40 -0.75 4.32 3.60 3i9fA1 LYS 47 HB2 -0.23 0.03 0.06 -0.04 1.87 1.69 3i9fA1 LYS 47 HB3 -0.01 0.04 0.10 -0.04 1.79 1.88 3i9fA1 LYS 47 HG2 -0.42 0.09 0.08 -0.04 1.46 1.17 3i9fA1 LYS 47 HG3 -0.96 -0.01 -0.12 -0.04 1.46 0.33 3i9fA1 LYS 47 HD2 -0.25 0.00 -0.01 -0.04 1.69 1.40 3i9fA1 LYS 47 HD3 -0.09 0.02 0.02 -0.04 1.68 1.60 3i9fA1 LYS 47 HE2 -0.30 0.04 0.03 -0.04 2.99 2.72 3i9fA1 LYS 47 HE3 -0.66 -0.04 -0.02 -0.04 2.99 2.23 3i9fA1 TYR 48 H -0.15 0.14 -0.38 -0.55 8.29 7.35 3i9fA1 TYR 48 HA -0.10 0.08 0.40 -0.75 4.56 4.19 3i9fA1 TYR 48 HB2 -0.04 0.13 -0.05 -0.04 3.06 3.06 3i9fA1 TYR 48 HB3 0.01 -0.01 -0.05 -0.04 2.98 2.90 3i9fA1 TYR 48 HD2 -0.30 0.05 -0.07 -0.04 7.15 6.79 3i9fA1 TYR 48 HE2 -0.61 0.00 -0.04 -0.04 6.85 6.17 3i9fA1 LEU 49 H -0.05 0.33 -0.39 -0.55 8.37 7.72 3i9fA1 LEU 49 HA 0.03 0.16 0.77 -0.75 4.35 4.55 3i9fA1 LEU 49 HB2 -0.06 0.03 -0.00 -0.04 1.64 1.57 3i9fA1 LEU 49 HB3 -0.11 -0.02 -0.09 -0.04 1.64 1.37 3i9fA1 LEU 49 HG 0.12 0.12 -0.17 -0.04 1.64 1.68 3i9fA1 LEU 49 HD13 0.06 -0.05 -0.21 -0.04 0.93 0.68 3i9fA1 LEU 49 HD23 -0.06 0.01 -0.14 -0.04 0.89 0.65 3i9fA1 LEU 50 H -0.20 0.49 0.00 -0.55 8.37 8.11 3i9fA1 LEU 50 HA -0.17 0.03 0.34 -0.75 4.35 3.80 3i9fA1 LEU 50 HB2 -0.28 0.12 0.14 -0.04 1.64 1.58 3i9fA1 LEU 50 HB3 -0.19 0.02 -0.03 -0.04 1.64 1.40 3i9fA1 LEU 50 HG -0.43 0.04 -0.01 -0.04 1.64 1.20 3i9fA1 LEU 50 HD13 -0.49 -0.02 -0.05 -0.04 0.93 0.33 3i9fA1 LEU 50 HD23 -0.17 -0.01 -0.04 -0.04 0.89 0.63 3i9fA1 GLU 51 H -0.26 0.15 -0.48 -0.55 8.60 7.46 3i9fA1 GLU 51 HA -0.26 0.07 0.26 -0.75 4.29 3.59 3i9fA1 GLU 51 HB2 -1.00 0.04 -0.14 -0.04 2.09 0.95 3i9fA1 GLU 51 HB3 -0.40 -0.01 0.04 -0.04 1.99 1.57 3i9fA1 GLU 51 HG2 -0.27 -0.01 -0.00 -0.04 2.34 2.02 3i9fA1 GLU 51 HG3 -0.31 0.04 -0.04 -0.04 2.34 1.98 3i9fA1 PHE 52 H -0.18 0.30 -0.42 -0.55 8.34 7.48 3i9fA1 PHE 52 HA -0.13 0.18 0.74 -0.75 4.62 4.65 3i9fA1 PHE 52 HB2 -0.61 0.05 -0.03 -0.04 3.15 2.52 3i9fA1 PHE 52 HB3 -0.36 -0.00 0.09 -0.04 3.06 2.75 3i9fA1 PHE 52 HD2 -0.22 0.10 -0.04 -0.04 7.28 7.07 3i9fA1 PHE 52 HE2 -0.01 0.06 -0.10 -0.04 7.38 7.28 3i9fA1 PHE 52 HZ 0.01 -0.08 -0.13 -0.04 7.32 7.08 3i9fA1 ALA 53 H -0.10 0.37 -0.32 -0.55 8.40 7.81 3i9fA1 ALA 53 HA -0.03 0.23 0.75 -0.75 4.34 4.54 3i9fA1 ALA 53 HB3 -0.09 -0.02 -0.21 -0.04 1.41 1.05 3i9fA1 THR 54 H 0.01 0.35 0.26 -0.55 8.28 8.35 3i9fA1 THR 54 HA -0.02 0.10 0.67 -0.75 4.39 4.38 3i9fA1 THR 54 HB -0.00 0.00 0.02 -0.04 4.32 4.30 3i9fA1 THR 54 HG23 0.02 0.01 -0.04 -0.04 1.22 1.17 3i9fA1 LYS 55 H -0.02 0.16 0.09 -0.55 8.42 8.09 3i9fA1 LYS 55 HA -0.11 0.25 0.70 -0.75 4.32 4.41 3i9fA1 LYS 55 HB2 -0.09 -0.08 0.08 -0.04 1.87 1.74 3i9fA1 LYS 55 HB3 -0.35 0.02 -0.08 -0.04 1.79 1.33 3i9fA1 LYS 55 HG2 -0.10 0.12 -0.00 -0.04 1.46 1.44 3i9fA1 LYS 55 HG3 -0.04 -0.05 -0.16 -0.04 1.46 1.17 3i9fA1 LYS 55 HD2 -0.06 -0.01 -0.03 -0.04 1.69 1.54 3i9fA1 LYS 55 HD3 -0.19 0.01 -0.02 -0.04 1.68 1.45 3i9fA1 LYS 55 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.92 3i9fA1 LYS 55 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.90 3i9fA1 LEU 56 H -0.17 0.28 0.09 -0.55 8.37 8.02 3i9fA1 LEU 56 HA -0.04 0.30 1.07 -0.75 4.35 4.93 3i9fA1 LEU 56 HB2 -0.10 0.05 -0.15 -0.04 1.64 1.41 3i9fA1 LEU 56 HB3 -0.11 -0.02 0.06 -0.04 1.64 1.53 3i9fA1 LEU 56 HG -0.05 -0.07 -0.36 -0.04 1.64 1.13 3i9fA1 LEU 56 HD13 -0.01 0.03 -0.13 -0.04 0.93 0.78 3i9fA1 LEU 56 HD23 -0.15 -0.02 -0.16 -0.04 0.89 0.53 3i9fA1 TYR 57 H 0.17 0.65 0.38 -0.55 8.29 8.93 3i9fA1 TYR 57 HA -0.01 0.31 1.13 -0.75 4.56 5.23 3i9fA1 TYR 57 HB2 -0.04 -0.11 0.13 -0.04 3.06 3.01 3i9fA1 TYR 57 HB3 -0.04 0.01 -0.04 -0.04 2.98 2.86 3i9fA1 TYR 57 HD2 -0.01 0.07 -0.09 -0.04 7.15 7.08 3i9fA1 TYR 57 HE2 0.01 0.03 -0.11 -0.04 6.85 6.74 3i9fA1 CYS 58 H 0.09 0.56 0.17 -0.55 8.50 8.78 3i9fA1 CYS 58 HA 0.05 0.19 0.97 -0.75 4.58 5.03 3i9fA1 CYS 58 HB2 0.06 0.03 0.07 -0.04 2.97 3.10 3i9fA1 CYS 58 HB3 0.07 -0.07 -0.06 -0.04 2.97 2.87 3i9fA1 ILE 59 H 0.01 0.54 0.25 -0.55 8.25 8.50 3i9fA1 ILE 59 HA -0.01 0.45 0.90 -0.75 4.18 4.76 3i9fA1 ILE 59 HB -0.23 -0.14 0.09 -0.04 1.89 1.57 3i9fA1 ILE 59 HG12 -0.16 0.07 -0.33 -0.04 1.49 1.02 3i9fA1 ILE 59 HG13 -0.15 -0.02 -0.35 -0.04 1.21 0.65 3i9fA1 ILE 59 HG23 -0.15 -0.01 -0.40 -0.04 0.93 0.32 3i9fA1 ILE 59 HD13 -0.65 0.00 -0.21 -0.04 0.88 -0.02 3i9fA1 ASP 60 H 0.04 0.67 0.26 -0.55 8.40 8.82 3i9fA1 ASP 60 HA 0.10 0.02 0.58 -0.75 4.63 4.58 3i9fA1 ASP 60 HB2 0.09 -0.07 -0.19 -0.04 2.71 2.50 3i9fA1 ASP 60 HB3 0.07 0.13 -0.06 -0.04 2.70 2.80 3i9fA1 ILE 61 H 0.08 0.12 0.16 -0.55 8.25 8.06 3i9fA1 ILE 61 HA 0.05 0.21 0.50 -0.75 4.18 4.18 3i9fA1 ILE 61 HB 0.06 0.05 0.15 -0.04 1.89 2.10 3i9fA1 ILE 61 HG12 0.02 -0.03 -0.06 -0.04 1.49 1.38 3i9fA1 ILE 61 HG13 0.03 0.04 0.16 -0.04 1.21 1.40 3i9fA1 ILE 61 HG23 0.04 -0.01 0.03 -0.04 0.93 0.95 3i9fA1 ILE 61 HD13 0.02 0.01 0.04 -0.04 0.88 0.91 3i9fA1 ASN 62 H 0.05 -0.00 -0.13 -0.55 8.53 7.90 3i9fA1 ASN 62 HA 0.03 0.09 0.60 -0.75 4.76 4.73 3i9fA1 ASN 62 HB2 0.04 0.08 0.09 -0.04 2.88 3.05 3i9fA1 ASN 62 HB3 0.05 -0.03 0.13 -0.04 2.79 2.90 3i9fA1 ASN 62 HD21 0.04 0.07 -0.02 -0.04 7.03 7.07 3i9fA1 ASN 62 HD22 0.05 0.05 0.00 -0.04 7.74 7.80 3i9fA1 VAL 63 H 0.03 0.21 0.22 -0.55 8.24 8.15 3i9fA1 VAL 63 HA 0.03 0.15 0.26 -0.75 4.13 3.82 3i9fA1 VAL 63 HB 0.02 0.05 0.01 -0.04 2.12 2.16 3i9fA1 VAL 63 HG13 0.02 0.05 0.06 -0.04 0.97 1.06 3i9fA1 VAL 63 HG23 0.02 0.01 0.06 -0.04 0.95 1.00 3i9fA1 ILE 64 H 0.03 0.09 -0.04 -0.55 8.25 7.77 3i9fA1 ILE 64 HA 0.02 0.12 0.45 -0.75 4.18 4.02 3i9fA1 ILE 64 HB 0.03 -0.06 0.04 -0.04 1.89 1.86 3i9fA1 ILE 64 HG12 0.02 -0.04 0.06 -0.04 1.49 1.50 3i9fA1 ILE 64 HG13 0.02 0.07 0.02 -0.04 1.21 1.29 3i9fA1 ILE 64 HG23 0.02 0.03 -0.09 -0.04 0.93 0.85 3i9fA1 ILE 64 HD13 0.02 -0.01 -0.01 -0.04 0.88 0.84 3i9fA1 ALA 65 H 0.04 0.06 -0.32 -0.55 8.40 7.64 3i9fA1 ALA 65 HA 0.05 0.11 0.30 -0.75 4.34 4.05 3i9fA1 ALA 65 HB3 0.07 0.07 0.02 -0.04 1.41 1.53 3i9fA1 LEU 66 H 0.05 0.33 -0.22 -0.55 8.37 7.98 3i9fA1 LEU 66 HA 0.06 0.02 0.50 -0.75 4.35 4.18 3i9fA1 LEU 66 HB2 0.04 0.11 0.08 -0.04 1.64 1.83 3i9fA1 LEU 66 HB3 0.04 -0.00 -0.05 -0.04 1.64 1.59 3i9fA1 LEU 66 HG 0.05 0.08 -0.06 -0.04 1.64 1.67 3i9fA1 LEU 66 HD13 0.04 0.02 -0.22 -0.04 0.93 0.73 3i9fA1 LEU 66 HD23 0.06 -0.04 -0.10 -0.04 0.89 0.77 3i9fA1 LYS 67 H 0.03 0.41 -0.20 -0.55 8.42 8.11 3i9fA1 LYS 67 HA 0.02 0.04 0.44 -0.75 4.32 4.08 3i9fA1 LYS 67 HB2 0.02 0.10 0.19 -0.04 1.87 2.14 3i9fA1 LYS 67 HB3 0.01 -0.02 -0.02 -0.04 1.79 1.72 3i9fA1 LYS 67 HG2 0.02 -0.01 0.02 -0.04 1.46 1.45 3i9fA1 LYS 67 HG3 0.02 0.11 0.02 -0.04 1.46 1.57 3i9fA1 LYS 67 HD2 0.01 -0.05 -0.02 -0.04 1.69 1.60 3i9fA1 LYS 67 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 3i9fA1 LYS 67 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 3i9fA1 LYS 67 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 3i9fA1 GLU 68 H 0.03 0.45 -0.16 -0.55 8.60 8.37 3i9fA1 GLU 68 HA 0.00 0.02 0.35 -0.75 4.29 3.91 3i9fA1 GLU 68 HB2 0.04 0.12 0.14 -0.04 2.09 2.35 3i9fA1 GLU 68 HB3 0.03 -0.00 0.03 -0.04 1.99 2.00 3i9fA1 GLU 68 HG2 0.02 0.08 0.01 -0.04 2.34 2.41 3i9fA1 GLU 68 HG3 0.03 -0.03 -0.01 -0.04 2.34 2.28 3i9fA1 VAL 69 H 0.06 0.37 -0.22 -0.55 8.24 7.91 3i9fA1 VAL 69 HA 0.12 0.01 0.50 -0.75 4.13 4.00 3i9fA1 VAL 69 HB 0.10 0.10 0.14 -0.04 2.12 2.41 3i9fA1 VAL 69 HG13 0.20 -0.01 -0.09 -0.04 0.97 1.03 3i9fA1 VAL 69 HG23 0.15 0.01 -0.00 -0.04 0.95 1.07 3i9fA1 LYS 70 H 0.05 0.53 -0.08 -0.55 8.42 8.37 3i9fA1 LYS 70 HA 0.05 0.12 0.27 -0.75 4.32 4.01 3i9fA1 LYS 70 HB2 0.02 0.03 0.11 -0.04 1.87 1.99 3i9fA1 LYS 70 HB3 0.02 -0.02 -0.06 -0.04 1.79 1.69 3i9fA1 LYS 70 HG2 0.03 0.07 0.04 -0.04 1.46 1.57 3i9fA1 LYS 70 HG3 0.04 -0.02 0.04 -0.04 1.46 1.49 3i9fA1 LYS 70 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 3i9fA1 LYS 70 HD3 0.03 -0.03 0.00 -0.04 1.68 1.63 3i9fA1 LYS 70 HE2 0.03 0.06 -0.30 -0.04 2.99 2.74 3i9fA1 LYS 70 HE3 0.02 -0.02 -0.10 -0.04 2.99 2.85 3i9fA1 GLU 71 H -0.01 0.50 -0.30 -0.55 8.60 8.24 3i9fA1 GLU 71 HA -0.03 0.02 0.49 -0.75 4.29 4.01 3i9fA1 GLU 71 HB2 -0.04 0.12 0.14 -0.04 2.09 2.27 3i9fA1 GLU 71 HB3 -0.05 -0.06 -0.00 -0.04 1.99 1.83 3i9fA1 GLU 71 HG2 -0.02 -0.05 0.02 -0.04 2.34 2.25 3i9fA1 GLU 71 HG3 -0.01 0.02 -0.00 -0.04 2.34 2.31 3i9fA1 LYS 72 H -0.16 0.36 -0.14 -0.55 8.42 7.93 3i9fA1 LYS 72 HA -0.30 0.07 0.63 -0.75 4.32 3.97 3i9fA1 LYS 72 HB2 -0.78 0.05 0.17 -0.04 1.87 1.26 3i9fA1 LYS 72 HB3 -1.41 -0.08 0.01 -0.04 1.79 0.27 3i9fA1 LYS 72 HG2 -0.32 -0.05 0.02 -0.04 1.46 1.08 3i9fA1 LYS 72 HG3 -0.22 0.01 -0.02 -0.04 1.46 1.19 3i9fA1 LYS 72 HD2 -0.16 0.03 -0.02 -0.04 1.69 1.50 3i9fA1 LYS 72 HD3 -0.20 -0.06 -0.01 -0.04 1.68 1.37 3i9fA1 LYS 72 HE2 -0.06 -0.04 -0.01 -0.04 2.99 2.83 3i9fA1 LYS 72 HE3 -0.07 0.02 -0.01 -0.04 2.99 2.89 3i9fA1 PHE 73 H -0.04 0.67 -0.01 -0.55 8.34 8.41 3i9fA1 PHE 73 HA -0.03 0.16 0.92 -0.75 4.62 4.92 3i9fA1 PHE 73 HB2 -0.02 0.05 0.17 -0.04 3.15 3.32 3i9fA1 PHE 73 HB3 -0.03 -0.10 0.03 -0.04 3.06 2.92 3i9fA1 PHE 73 HD2 -0.03 0.04 -0.03 -0.04 7.28 7.22 3i9fA1 PHE 73 HE2 -0.05 0.02 -0.02 -0.04 7.38 7.29 3i9fA1 PHE 73 HZ -0.08 -0.03 -0.02 -0.04 7.32 7.15 3i9fA1 ASP 74 H 0.05 0.21 0.07 -0.55 8.40 8.18 3i9fA1 ASP 74 HA 0.03 0.18 0.25 -0.75 4.63 4.34 3i9fA1 ASP 74 HB2 0.01 0.01 0.12 -0.04 2.71 2.81 3i9fA1 ASP 74 HB3 0.01 -0.02 -0.02 -0.04 2.70 2.63 3i9fA1 SER 75 H 0.06 -0.00 -0.35 -0.55 8.46 7.62 3i9fA1 SER 75 HA -0.01 0.13 0.50 -0.75 4.49 4.36 3i9fA1 SER 75 HB2 -0.03 0.04 0.08 -0.04 3.95 4.00 3i9fA1 SER 75 HB3 -0.01 -0.05 0.04 -0.04 3.93 3.88 3i9fA1 VAL 76 H 0.04 0.19 -0.17 -0.55 8.24 7.75 3i9fA1 VAL 76 HA -0.07 0.10 0.54 -0.75 4.13 3.95 3i9fA1 VAL 76 HB 0.07 0.19 0.05 -0.04 2.12 2.39 3i9fA1 VAL 76 HG13 0.02 -0.04 -0.38 -0.04 0.97 0.54 3i9fA1 VAL 76 HG23 -0.07 -0.05 -0.05 -0.04 0.95 0.75 3i9fA1 ILE 77 H -0.12 0.55 0.37 -0.55 8.25 8.50 3i9fA1 ILE 77 HA -0.01 0.15 0.78 -0.75 4.18 4.35 3i9fA1 ILE 77 HB -0.23 -0.07 0.20 -0.04 1.89 1.74 3i9fA1 ILE 77 HG12 -0.08 0.03 0.00 -0.04 1.49 1.41 3i9fA1 ILE 77 HG13 -0.19 0.11 0.07 -0.04 1.21 1.15 3i9fA1 ILE 77 HG23 0.14 -0.01 -0.15 -0.04 0.93 0.86 3i9fA1 ILE 77 HD13 -0.36 -0.01 -0.02 -0.04 0.88 0.44 3i9fA1 THR 78 H 0.04 0.24 0.12 -0.55 8.28 8.13 3i9fA1 THR 78 HA 0.06 0.21 0.97 -0.75 4.39 4.89 3i9fA1 THR 78 HB 0.05 -0.05 0.07 -0.04 4.32 4.34 3i9fA1 THR 78 HG23 0.06 0.04 -0.07 -0.04 1.22 1.21 3i9fA1 LEU 79 H 0.05 0.59 0.33 -0.55 8.37 8.79 3i9fA1 LEU 79 HA 0.03 0.13 0.81 -0.75 4.35 4.57 3i9fA1 LEU 79 HB2 -0.01 -0.05 -0.09 -0.04 1.64 1.46 3i9fA1 LEU 79 HB3 -0.01 0.06 0.04 -0.04 1.64 1.69 3i9fA1 LEU 79 HG 0.14 0.03 -0.63 -0.04 1.64 1.14 3i9fA1 LEU 79 HD13 -0.03 -0.00 -0.18 -0.04 0.93 0.68 3i9fA1 LEU 79 HD23 0.06 0.05 -0.03 -0.04 0.89 0.93 3i9fA1 SER 80 H 0.02 0.20 0.12 -0.55 8.46 8.26 3i9fA1 SER 80 HA 0.03 0.27 0.70 -0.75 4.49 4.73 3i9fA1 SER 80 HB2 0.03 -0.00 0.13 -0.04 3.95 4.06 3i9fA1 SER 80 HB3 0.03 0.02 0.12 -0.04 3.93 4.05 3i9fA1 ASP 81 H -0.01 0.23 -0.31 -0.55 8.40 7.77 3i9fA1 ASP 81 HA 0.03 0.12 0.51 -0.75 4.63 4.53 3i9fA1 ASP 81 HB2 0.06 0.15 -0.44 -0.04 2.71 2.44 3i9fA1 ASP 81 HB3 0.04 -0.06 -0.16 -0.04 2.70 2.48 3i9fA1 PRO 82 HA -0.17 0.15 0.36 -0.51 4.44 4.26 3i9fA1 PRO 82 HB2 -0.11 0.15 0.01 -0.04 2.28 2.29 3i9fA1 PRO 82 HB3 -0.34 0.00 -0.04 -0.04 2.02 1.61 3i9fA1 PRO 82 HG2 -0.00 0.08 -0.08 -0.04 2.03 1.98 3i9fA1 PRO 82 HG3 0.05 0.05 -0.04 -0.04 2.03 2.05 3i9fA1 PRO 82 HD2 0.11 0.11 0.12 -0.04 3.68 3.98 3i9fA1 PRO 82 HD3 -0.11 0.10 0.04 -0.04 3.65 3.64 3i9fA1 LYS 83 H 0.01 0.02 -0.53 -0.55 8.42 7.37 3i9fA1 LYS 83 HA 0.02 0.11 0.27 -0.75 4.32 3.96 3i9fA1 LYS 83 HB2 0.06 -0.04 0.01 -0.04 1.87 1.86 3i9fA1 LYS 83 HB3 0.03 -0.05 -0.01 -0.04 1.79 1.71 3i9fA1 LYS 83 HG2 0.02 0.07 -0.31 -0.04 1.46 1.21 3i9fA1 LYS 83 HG3 0.04 0.01 -0.03 -0.04 1.46 1.44 3i9fA1 LYS 83 HD2 0.04 -0.03 -0.05 -0.04 1.69 1.61 3i9fA1 LYS 83 HD3 0.03 -0.03 -0.07 -0.04 1.68 1.57 3i9fA1 LYS 83 HE2 0.02 -0.02 -0.05 -0.04 2.99 2.91 3i9fA1 LYS 83 HE3 0.02 0.02 -0.08 -0.04 2.99 2.91 3i9fA1 GLU 84 H -0.02 0.05 -0.26 -0.55 8.60 7.83 3i9fA1 GLU 84 HA 0.01 0.16 0.46 -0.75 4.29 4.16 3i9fA1 GLU 84 HB2 0.02 -0.01 -0.02 -0.04 2.09 2.04 3i9fA1 GLU 84 HB3 0.03 0.04 0.10 -0.04 1.99 2.11 3i9fA1 GLU 84 HG2 0.02 -0.11 -0.06 -0.04 2.34 2.14 3i9fA1 GLU 84 HG3 0.02 0.00 -0.02 -0.04 2.34 2.31 3i9fA1 ILE 85 H -0.11 0.36 -0.51 -0.55 8.25 7.45 3i9fA1 ILE 85 HA -0.16 0.08 0.61 -0.75 4.18 3.96 3i9fA1 ILE 85 HB -0.20 0.15 0.08 -0.04 1.89 1.88 3i9fA1 ILE 85 HG12 -1.58 0.03 -0.08 -0.04 1.49 -0.18 3i9fA1 ILE 85 HG13 -0.45 -0.13 -0.13 -0.04 1.21 0.46 3i9fA1 ILE 85 HG23 -0.23 0.03 -0.17 -0.04 0.93 0.52 3i9fA1 ILE 85 HD13 -0.51 -0.04 -0.09 -0.04 0.88 0.19 3i9fA1 PRO 86 HA 0.02 0.02 0.34 -0.51 4.44 4.30 3i9fA1 PRO 86 HB2 0.05 0.12 -0.08 -0.04 2.28 2.33 3i9fA1 PRO 86 HB3 0.03 -0.02 0.06 -0.04 2.02 2.05 3i9fA1 PRO 86 HG2 0.08 0.01 0.05 -0.04 2.03 2.13 3i9fA1 PRO 86 HG3 0.05 0.02 0.05 -0.04 2.03 2.11 3i9fA1 PRO 86 HD2 0.09 0.02 0.18 -0.04 3.68 3.93 3i9fA1 PRO 86 HD3 0.06 0.38 0.28 -0.04 3.65 4.32 3i9fA1 ASP 87 H 0.03 0.01 0.10 -0.55 8.40 7.99 3i9fA1 ASP 87 HA 0.04 0.08 0.27 -0.75 4.63 4.27 3i9fA1 ASP 87 HB2 0.03 -0.04 -0.03 -0.04 2.71 2.63 3i9fA1 ASP 87 HB3 -0.01 0.17 0.00 -0.04 2.70 2.82 3i9fA1 ASN 88 H 0.10 0.54 0.25 -0.55 8.53 8.88 3i9fA1 ASN 88 HA 0.21 0.05 -0.00 -0.75 4.76 4.27 3i9fA1 ASN 88 HB2 0.12 0.22 0.01 -0.04 2.88 3.18 3i9fA1 ASN 88 HB3 0.11 0.12 -0.17 -0.04 2.79 2.81 3i9fA1 ASN 88 HD21 -0.19 -0.10 0.06 -0.04 7.03 6.75 3i9fA1 ASN 88 HD22 0.06 0.08 0.09 -0.04 7.74 7.93 3i9fA1 SER 89 H 0.09 0.45 0.02 -0.55 8.46 8.47 3i9fA1 SER 89 HA 0.06 0.15 0.95 -0.75 4.49 4.89 3i9fA1 SER 89 HB2 0.08 -0.13 0.03 -0.04 3.95 3.89 3i9fA1 SER 89 HB3 0.06 0.15 -0.47 -0.04 3.93 3.63 3i9fA1 VAL 90 H 0.08 0.40 0.28 -0.55 8.24 8.45 3i9fA1 VAL 90 HA 0.10 0.14 0.79 -0.75 4.13 4.41 3i9fA1 VAL 90 HB 0.08 0.02 -0.20 -0.04 2.12 1.98 3i9fA1 VAL 90 HG13 0.11 -0.03 -0.29 -0.04 0.97 0.72 3i9fA1 VAL 90 HG23 0.04 0.01 -0.20 -0.04 0.95 0.76 3i9fA1 ASP 91 H 0.10 0.52 0.38 -0.55 8.40 8.84 3i9fA1 ASP 91 HA -0.12 0.07 0.72 -0.75 4.63 4.54 3i9fA1 ASP 91 HB2 0.18 0.06 0.19 -0.04 2.71 3.10 3i9fA1 ASP 91 HB3 -0.16 0.08 0.03 -0.04 2.70 2.61 3i9fA1 PHE 92 H 0.27 0.40 0.33 -0.55 8.34 8.78 3i9fA1 PHE 92 HA 0.09 0.40 1.14 -0.75 4.62 5.50 3i9fA1 PHE 92 HB2 0.24 -0.09 0.02 -0.04 3.15 3.28 3i9fA1 PHE 92 HB3 0.20 -0.03 -0.08 -0.04 3.06 3.11 3i9fA1 PHE 92 HD2 0.06 -0.06 -0.14 -0.04 7.28 7.10 3i9fA1 PHE 92 HE2 0.00 0.16 -0.06 -0.04 7.38 7.44 3i9fA1 PHE 92 HZ 0.04 0.02 0.01 -0.04 7.32 7.35 3i9fA1 ILE 93 H 0.17 0.62 0.41 -0.55 8.25 8.89 3i9fA1 ILE 93 HA 0.07 0.19 1.10 -0.75 4.18 4.78 3i9fA1 ILE 93 HB 0.10 -0.05 0.12 -0.04 1.89 2.02 3i9fA1 ILE 93 HG12 0.09 0.01 -0.13 -0.04 1.49 1.42 3i9fA1 ILE 93 HG13 0.12 0.02 -0.33 -0.04 1.21 0.97 3i9fA1 ILE 93 HG23 -0.18 -0.02 -0.12 -0.04 0.93 0.57 3i9fA1 ILE 93 HD13 0.19 0.00 -0.10 -0.04 0.88 0.94 3i9fA1 LEU 94 H -0.05 0.70 0.43 -0.55 8.37 8.91 3i9fA1 LEU 94 HA -0.01 0.28 1.09 -0.75 4.35 4.96 3i9fA1 LEU 94 HB2 0.06 0.06 -0.07 -0.04 1.64 1.64 3i9fA1 LEU 94 HB3 -0.00 -0.05 0.17 -0.04 1.64 1.72 3i9fA1 LEU 94 HG -0.10 -0.12 -0.37 -0.04 1.64 1.00 3i9fA1 LEU 94 HD13 -0.09 0.05 -0.14 -0.04 0.93 0.71 3i9fA1 LEU 94 HD23 -0.13 -0.01 -0.12 -0.04 0.89 0.59 3i9fA1 PHE 95 H 0.08 0.74 0.30 -0.55 8.34 8.91 3i9fA1 PHE 95 HA 0.07 0.33 0.89 -0.75 4.62 5.16 3i9fA1 PHE 95 HB2 -0.07 0.00 0.29 -0.04 3.15 3.34 3i9fA1 PHE 95 HB3 0.11 -0.24 0.15 -0.04 3.06 3.04 3i9fA1 PHE 95 HD2 -0.03 0.04 -0.06 -0.04 7.28 7.20 3i9fA1 PHE 95 HE2 -0.38 0.01 -0.12 -0.04 7.38 6.85 3i9fA1 PHE 95 HZ -0.28 0.03 -0.12 -0.04 7.32 6.91 3i9fA1 ALA 96 H 0.04 0.27 -0.13 -0.55 8.40 8.03 3i9fA1 ALA 96 HA -0.12 0.15 0.92 -0.75 4.34 4.53 3i9fA1 ALA 96 HB3 -0.30 0.01 0.04 -0.04 1.41 1.12 3i9fA1 ASN 97 H 0.05 1.11 0.44 -0.55 8.53 9.58 3i9fA1 ASN 97 HA 0.31 -0.05 0.48 -0.75 4.76 4.75 3i9fA1 ASN 97 HB2 0.25 0.17 0.08 -0.04 2.88 3.35 3i9fA1 ASN 97 HB3 0.48 -0.04 0.23 -0.04 2.79 3.43 3i9fA1 ASN 97 HD21 -0.02 -0.00 -0.14 -0.04 7.03 6.82 3i9fA1 ASN 97 HD22 0.20 0.05 -0.20 -0.04 7.74 7.74 3i9fA1 SER 98 H 0.24 -0.04 -0.25 -0.55 8.46 7.86 3i9fA1 SER 98 HA 0.04 0.23 0.84 -0.75 4.49 4.84 3i9fA1 SER 98 HB2 0.18 -0.08 0.15 -0.04 3.95 4.16 3i9fA1 SER 98 HB3 0.18 0.23 -0.08 -0.04 3.93 4.22 3i9fA1 PHE 99 H 0.33 0.01 0.07 -0.55 8.34 8.19 3i9fA1 PHE 99 HA -0.14 0.12 0.30 -0.75 4.62 4.14 3i9fA1 PHE 99 HB2 -0.27 0.01 0.09 -0.04 3.15 2.95 3i9fA1 PHE 99 HB3 0.09 -0.01 0.06 -0.04 3.06 3.15 3i9fA1 PHE 99 HD2 -0.64 -0.00 -0.11 -0.04 7.28 6.49 3i9fA1 PHE 99 HE2 -0.80 0.01 -0.05 -0.04 7.38 6.51 3i9fA1 PHE 99 HZ -0.85 -0.01 -0.04 -0.04 7.32 6.37 3i9fA1 HIS 100 H 0.03 0.02 -0.25 -0.55 8.41 7.68 3i9fA1 HIS 100 HA -0.21 0.06 0.12 -0.75 4.63 3.84 3i9fA1 HIS 100 HB2 -0.01 0.39 0.09 -0.04 3.26 3.68 3i9fA1 HIS 100 HB3 0.05 -0.11 0.07 -0.04 3.20 3.17 3i9fA1 HIS 100 HD2 0.01 0.05 -0.16 -0.04 6.97 6.82 3i9fA1 HIS 100 HE1 0.31 0.02 -0.00 -0.04 7.75 8.04 3i9fA1 ASP 101 H -0.50 0.07 -0.31 -0.55 8.40 7.11 3i9fA1 ASP 101 HA -0.15 0.26 0.88 -0.75 4.63 4.87 3i9fA1 ASP 101 HB2 -0.07 -0.03 0.14 -0.04 2.71 2.71 3i9fA1 ASP 101 HB3 -0.01 0.01 -0.04 -0.04 2.70 2.61 3i9fA1 MET 102 H -0.37 0.41 -0.30 -0.55 8.47 7.67 3i9fA1 MET 102 HA -0.12 -0.06 0.59 -0.75 4.52 4.18 3i9fA1 MET 102 HB2 -0.25 0.05 0.14 -0.04 2.15 2.04 3i9fA1 MET 102 HB3 -0.45 0.00 -0.03 -0.04 2.03 1.52 3i9fA1 MET 102 HG2 -0.02 0.08 0.01 -0.04 2.63 2.66 3i9fA1 MET 102 HG3 0.03 -0.09 0.03 -0.04 2.56 2.49 3i9fA1 MET 102 HE3 0.28 0.01 -0.22 -0.04 2.10 2.13 3i9fA1 ASP 103 H -0.08 0.06 0.18 -0.55 8.40 8.01 3i9fA1 ASP 103 HA -0.11 0.09 0.62 -0.75 4.63 4.47 3i9fA1 ASP 103 HB2 -0.01 -0.02 0.07 -0.04 2.71 2.70 3i9fA1 ASP 103 HB3 -0.03 -0.02 0.01 -0.04 2.70 2.62 3i9fA1 ASP 104 H -0.08 0.15 0.15 -0.55 8.40 8.08 3i9fA1 ASP 104 HA -0.02 0.00 0.38 -0.75 4.63 4.24 3i9fA1 ASP 104 HB2 0.07 0.17 -0.19 -0.04 2.71 2.71 3i9fA1 ASP 104 HB3 0.07 -0.10 0.14 -0.04 2.70 2.77 3i9fA1 LYS 105 H -0.25 0.18 -0.03 -0.55 8.42 7.76 3i9fA1 LYS 105 HA -0.43 0.16 0.28 -0.75 4.32 3.58 3i9fA1 LYS 105 HB2 -0.97 -0.04 0.12 -0.04 1.87 0.93 3i9fA1 LYS 105 HB3 -1.53 0.02 0.02 -0.04 1.79 0.26 3i9fA1 LYS 105 HG2 -1.53 0.02 -0.02 -0.04 1.46 -0.11 3i9fA1 LYS 105 HG3 -0.72 0.12 -0.06 -0.04 1.46 0.76 3i9fA1 LYS 105 HD2 -0.90 -0.06 0.02 -0.04 1.69 0.71 3i9fA1 LYS 105 HD3 -2.09 -0.07 -0.01 -0.04 1.68 -0.53 3i9fA1 LYS 105 HE2 -0.48 -0.02 0.05 -0.04 2.99 2.50 3i9fA1 LYS 105 HE3 -1.09 0.01 -0.02 -0.04 2.99 1.86 3i9fA1 GLN 106 H 0.09 0.08 -0.12 -0.55 8.47 7.97 3i9fA1 GLN 106 HA 0.23 0.00 0.31 -0.75 4.36 4.15 3i9fA1 GLN 106 HB2 0.14 -0.07 0.05 -0.04 2.15 2.22 3i9fA1 GLN 106 HB3 0.13 0.00 -0.06 -0.04 2.02 2.05 3i9fA1 GLN 106 HG2 0.21 0.00 0.03 -0.04 2.40 2.61 3i9fA1 GLN 106 HG3 0.30 0.00 0.05 -0.04 2.39 2.70 3i9fA1 GLN 106 HE21 0.05 0.02 -0.00 -0.04 6.97 7.00 3i9fA1 GLN 106 HE22 0.06 0.03 0.00 -0.04 7.69 7.75 3i9fA1 HIS 107 H 0.16 0.11 -0.28 -0.55 8.41 7.86 3i9fA1 HIS 107 HA 0.06 0.08 0.39 -0.75 4.63 4.41 3i9fA1 HIS 107 HB2 0.04 -0.02 0.07 -0.04 3.26 3.32 3i9fA1 HIS 107 HB3 0.03 0.11 0.14 -0.04 3.20 3.43 3i9fA1 HIS 107 HD2 0.08 0.05 -0.11 -0.04 6.97 6.95 3i9fA1 HIS 107 HE1 0.05 0.03 -0.04 -0.04 7.75 7.75 3i9fA1 VAL 108 H 0.05 0.43 -0.28 -0.55 8.24 7.89 3i9fA1 VAL 108 HA 0.04 0.00 0.31 -0.75 4.13 3.73 3i9fA1 VAL 108 HB -0.04 0.16 0.19 -0.04 2.12 2.40 3i9fA1 VAL 108 HG13 -0.11 -0.02 -0.17 -0.04 0.97 0.62 3i9fA1 VAL 108 HG23 0.02 0.09 -0.03 -0.04 0.95 0.99 3i9fA1 ILE 109 H 0.00 0.50 -0.02 -0.55 8.25 8.19 3i9fA1 ILE 109 HA -0.10 0.01 0.32 -0.75 4.18 3.66 3i9fA1 ILE 109 HB 0.05 0.01 0.15 -0.04 1.89 2.06 3i9fA1 ILE 109 HG12 -0.08 0.08 0.04 -0.04 1.49 1.49 3i9fA1 ILE 109 HG13 0.02 0.10 -0.03 -0.04 1.21 1.26 3i9fA1 ILE 109 HG23 0.01 0.02 -0.10 -0.04 0.93 0.83 3i9fA1 ILE 109 HD13 -1.28 -0.03 -0.16 -0.04 0.88 -0.63 3i9fA1 SER 110 H 0.04 0.52 -0.22 -0.55 8.46 8.25 3i9fA1 SER 110 HA 0.07 0.03 0.43 -0.75 4.49 4.27 3i9fA1 SER 110 HB2 0.07 -0.03 0.09 -0.04 3.95 4.03 3i9fA1 SER 110 HB3 0.03 0.07 0.18 -0.04 3.93 4.16 3i9fA1 GLU 111 H -0.06 0.57 -0.14 -0.55 8.60 8.42 3i9fA1 GLU 111 HA 0.03 0.06 0.57 -0.75 4.29 4.19 3i9fA1 GLU 111 HB2 0.01 0.09 0.11 -0.04 2.09 2.25 3i9fA1 GLU 111 HB3 0.03 -0.04 -0.05 -0.04 1.99 1.89 3i9fA1 GLU 111 HG2 -0.41 0.07 0.02 -0.04 2.34 1.97 3i9fA1 GLU 111 HG3 -0.39 -0.10 -0.06 -0.04 2.34 1.75 3i9fA1 VAL 112 H 0.15 0.58 -0.10 -0.55 8.24 8.32 3i9fA1 VAL 112 HA 0.24 0.00 0.46 -0.75 4.13 4.08 3i9fA1 VAL 112 HB 0.19 0.12 0.14 -0.04 2.12 2.54 3i9fA1 VAL 112 HG13 0.31 -0.01 -0.21 -0.04 0.97 1.03 3i9fA1 VAL 112 HG23 0.41 0.03 -0.05 -0.04 0.95 1.30 3i9fA1 LYS 113 H 0.18 0.57 -0.11 -0.55 8.42 8.51 3i9fA1 LYS 113 HA 0.20 0.05 0.37 -0.75 4.32 4.18 3i9fA1 LYS 113 HB2 0.12 0.11 0.13 -0.04 1.87 2.19 3i9fA1 LYS 113 HB3 0.10 -0.04 0.02 -0.04 1.79 1.83 3i9fA1 LYS 113 HG2 0.14 -0.01 -0.00 -0.04 1.46 1.55 3i9fA1 LYS 113 HG3 0.24 0.10 0.05 -0.04 1.46 1.81 3i9fA1 LYS 113 HD2 0.09 -0.01 -0.02 -0.04 1.69 1.70 3i9fA1 LYS 113 HD3 0.04 -0.02 -0.01 -0.04 1.68 1.65 3i9fA1 LYS 113 HE2 0.15 -0.04 -0.04 -0.04 2.99 3.02 3i9fA1 LYS 113 HE3 0.16 0.00 -0.08 -0.04 2.99 3.03 3i9fA1 ARG 114 H 0.13 0.21 -0.43 -0.55 8.46 7.83 3i9fA1 ARG 114 HA 0.18 0.02 0.39 -0.75 4.34 4.17 3i9fA1 ARG 114 HB2 0.08 -0.02 0.10 -0.04 1.90 2.02 3i9fA1 ARG 114 HB3 0.08 0.06 0.15 -0.04 1.80 2.05 3i9fA1 ARG 114 HG2 0.05 0.02 -0.20 -0.04 1.67 1.50 3i9fA1 ARG 114 HG3 0.05 -0.07 0.05 -0.04 1.67 1.66 3i9fA1 ARG 114 HD2 0.05 -0.03 -0.02 -0.04 3.22 3.18 3i9fA1 ARG 114 HD3 0.06 -0.06 -0.02 -0.04 3.22 3.16 3i9fA1 ILE 115 H 0.13 0.48 -0.10 -0.55 8.25 8.22 3i9fA1 ILE 115 HA 0.09 0.06 0.44 -0.75 4.18 4.01 3i9fA1 ILE 115 HB 0.01 -0.06 -0.03 -0.04 1.89 1.77 3i9fA1 ILE 115 HG12 0.11 0.28 0.17 -0.04 1.49 2.01 3i9fA1 ILE 115 HG13 0.09 -0.04 -0.24 -0.04 1.21 0.98 3i9fA1 ILE 115 HG23 -0.01 0.04 -0.11 -0.04 0.93 0.81 3i9fA1 ILE 115 HD13 -0.01 -0.06 -0.11 -0.04 0.88 0.66 3i9fA1 LEU 116 H 0.19 0.37 -0.30 -0.55 8.37 8.09 3i9fA1 LEU 116 HA 0.11 0.02 0.49 -0.75 4.35 4.22 3i9fA1 LEU 116 HB2 0.18 0.00 0.00 -0.04 1.64 1.78 3i9fA1 LEU 116 HB3 0.15 0.03 -0.01 -0.04 1.64 1.77 3i9fA1 LEU 116 HG 0.07 0.21 -0.08 -0.04 1.64 1.80 3i9fA1 LEU 116 HD13 0.07 -0.00 -0.25 -0.04 0.93 0.71 3i9fA1 LEU 116 HD23 0.25 -0.03 -0.30 -0.04 0.89 0.77 3i9fA1 LYS 117 H 0.06 0.61 0.27 -0.55 8.42 8.81 3i9fA1 LYS 117 HA 0.15 0.09 0.49 -0.75 4.32 4.30 3i9fA1 LYS 117 HB2 -0.01 -0.04 -0.02 -0.04 1.87 1.76 3i9fA1 LYS 117 HB3 0.00 -0.08 0.06 -0.04 1.79 1.73 3i9fA1 LYS 117 HG2 0.06 -0.04 -0.40 -0.04 1.46 1.05 3i9fA1 LYS 117 HG3 0.03 0.12 -0.39 -0.04 1.46 1.18 3i9fA1 LYS 117 HD2 0.00 0.02 -0.08 -0.04 1.69 1.60 3i9fA1 LYS 117 HD3 0.03 0.06 -0.20 -0.04 1.68 1.53 3i9fA1 LYS 117 HE2 -0.01 -0.01 -0.14 -0.04 2.99 2.78 3i9fA1 LYS 117 HE3 -0.02 -0.05 -0.06 -0.04 2.99 2.82 3i9fA1 ASP 118 H 0.03 0.14 0.14 -0.55 8.40 8.16 3i9fA1 ASP 118 HA -0.06 0.12 0.43 -0.75 4.63 4.38 3i9fA1 ASP 118 HB2 -0.04 -0.05 0.11 -0.04 2.71 2.69 3i9fA1 ASP 118 HB3 -0.02 0.02 0.06 -0.04 2.70 2.71 3i9fA1 ASP 119 H -0.04 0.01 -0.25 -0.55 8.40 7.58 3i9fA1 ASP 119 HA -0.04 0.17 0.66 -0.75 4.63 4.66 3i9fA1 ASP 119 HB2 -0.05 0.03 0.14 -0.04 2.71 2.79 3i9fA1 ASP 119 HB3 -0.04 -0.03 0.04 -0.04 2.70 2.64 3i9fA1 GLY 120 H -0.03 0.46 -0.46 -0.55 8.43 7.85 3i9fA1 GLY 120 HA2 -0.22 0.08 0.47 -0.51 4.01 3.83 3i9fA1 GLY 120 HA3 -0.06 0.02 0.36 -0.51 4.01 3.82 3i9fA1 ARG 121 H -0.26 0.65 0.47 -0.55 8.46 8.76 3i9fA1 ARG 121 HA 0.04 0.29 1.08 -0.75 4.34 5.00 3i9fA1 ARG 121 HB2 -0.05 -0.06 0.08 -0.04 1.90 1.83 3i9fA1 ARG 121 HB3 0.06 -0.08 0.06 -0.04 1.80 1.80 3i9fA1 ARG 121 HG2 -0.18 0.08 -0.29 -0.04 1.67 1.24 3i9fA1 ARG 121 HG3 0.01 -0.05 -0.05 -0.04 1.67 1.54 3i9fA1 ARG 121 HD2 0.03 -0.07 -0.06 -0.04 3.22 3.07 3i9fA1 ARG 121 HD3 0.01 0.19 0.15 -0.04 3.22 3.52 3i9fA1 VAL 122 H 0.05 0.46 0.29 -0.55 8.24 8.48 3i9fA1 VAL 122 HA 0.07 0.14 1.02 -0.75 4.13 4.60 3i9fA1 VAL 122 HB -0.24 -0.05 0.03 -0.04 2.12 1.83 3i9fA1 VAL 122 HG13 -0.22 -0.02 -0.21 -0.04 0.97 0.48 3i9fA1 VAL 122 HG23 0.03 0.01 -0.18 -0.04 0.95 0.77 3i9fA1 ILE 123 H 0.04 0.92 0.45 -0.55 8.25 9.10 3i9fA1 ILE 123 HA -0.01 0.28 1.16 -0.75 4.18 4.86 3i9fA1 ILE 123 HB 0.02 -0.08 0.14 -0.04 1.89 1.93 3i9fA1 ILE 123 HG12 -0.01 0.05 -0.12 -0.04 1.49 1.36 3i9fA1 ILE 123 HG13 0.12 -0.00 -0.29 -0.04 1.21 1.00 3i9fA1 ILE 123 HG23 0.04 -0.00 -0.15 -0.04 0.93 0.77 3i9fA1 ILE 123 HD13 -0.29 0.00 -0.14 -0.04 0.88 0.41 3i9fA1 ILE 124 H -0.12 0.60 0.33 -0.55 8.25 8.51 3i9fA1 ILE 124 HA -0.18 0.17 1.05 -0.75 4.18 4.46 3i9fA1 ILE 124 HB -0.43 -0.05 0.14 -0.04 1.89 1.51 3i9fA1 ILE 124 HG12 -0.47 0.03 -0.30 -0.04 1.49 0.71 3i9fA1 ILE 124 HG13 -0.78 -0.00 -0.11 -0.04 1.21 0.27 3i9fA1 ILE 124 HG23 -1.11 -0.02 -0.16 -0.04 0.93 -0.40 3i9fA1 ILE 124 HD13 -0.46 0.02 -0.08 -0.04 0.88 0.32 3i9fA1 ILE 125 H -0.18 0.64 0.41 -0.55 8.25 8.57 3i9fA1 ILE 125 HA -0.47 0.39 1.04 -0.75 4.18 4.38 3i9fA1 ILE 125 HB -0.21 -0.12 0.23 -0.04 1.89 1.75 3i9fA1 ILE 125 HG12 -0.14 0.06 0.03 -0.04 1.49 1.39 3i9fA1 ILE 125 HG13 -0.04 -0.00 -0.42 -0.04 1.21 0.71 3i9fA1 ILE 125 HG23 -0.22 0.01 -0.12 -0.04 0.93 0.55 3i9fA1 ILE 125 HD13 -0.03 -0.01 -0.10 -0.04 0.88 0.70 3i9fA1 ASP 126 H -0.84 0.52 0.28 -0.55 8.40 7.81 3i9fA1 ASP 126 HA -0.07 0.03 0.74 -0.75 4.63 4.57 3i9fA1 ASP 126 HB2 -0.12 -0.07 -0.25 -0.04 2.71 2.23 3i9fA1 ASP 126 HB3 -0.20 0.17 -0.04 -0.04 2.70 2.58 3i9fA1 TRP 127 H 0.20 0.06 0.21 -0.55 7.97 7.89 3i9fA1 TRP 127 HA -0.40 0.15 0.63 -0.75 4.62 4.25 3i9fA1 TRP 127 HB2 -0.14 -0.07 0.13 -0.04 3.23 3.11 3i9fA1 TRP 127 HB3 -0.14 0.19 0.10 -0.04 3.23 3.34 3i9fA1 TRP 127 HD1 0.03 -0.06 0.13 -0.04 7.22 7.28 3i9fA1 TRP 127 HE1 0.14 0.01 0.06 -0.04 10.20 10.37 3i9fA1 TRP 127 HE3 -0.22 0.16 0.12 -0.04 7.59 7.61 3i9fA1 TRP 127 HZ2 0.10 -0.02 0.01 -0.04 7.44 7.50 3i9fA1 TRP 127 HZ3 -0.13 -0.01 -0.08 -0.04 7.13 6.87 3i9fA1 TRP 127 HH2 0.05 -0.03 -0.08 -0.04 7.19 7.10 3i9fA1 ARG 128 H 0.21 0.56 0.29 -0.55 8.46 8.97 3i9fA1 ARG 128 HA 0.35 0.01 0.42 -0.75 4.34 4.36 3i9fA1 ARG 128 HB2 0.18 0.04 0.02 -0.04 1.90 2.09 3i9fA1 ARG 128 HB3 0.11 -0.04 -0.07 -0.04 1.80 1.77 3i9fA1 ARG 128 HG2 0.26 -0.07 -0.23 -0.04 1.67 1.60 3i9fA1 ARG 128 HG3 0.15 -0.03 -0.62 -0.04 1.67 1.14 3i9fA1 ARG 128 HD2 0.09 0.11 -0.01 -0.04 3.22 3.37 3i9fA1 ARG 128 HD3 0.05 -0.08 -0.06 -0.04 3.22 3.09 3i9fA1 LYS 129 H 0.09 0.06 0.03 -0.55 8.42 8.04 3i9fA1 LYS 129 HA 0.07 0.17 0.37 -0.75 4.32 4.17 3i9fA1 LYS 129 HB2 0.07 -0.05 -0.14 -0.04 1.87 1.71 3i9fA1 LYS 129 HB3 0.02 -0.04 0.14 -0.04 1.79 1.87 3i9fA1 LYS 129 HG2 0.02 0.01 -0.06 -0.04 1.46 1.40 3i9fA1 LYS 129 HG3 0.04 0.11 -0.24 -0.04 1.46 1.34 3i9fA1 LYS 129 HD2 0.05 -0.21 -0.11 -0.04 1.69 1.38 3i9fA1 LYS 129 HD3 0.02 -0.06 -0.01 -0.04 1.68 1.59 3i9fA1 LYS 129 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.90 3i9fA1 LYS 129 HE3 0.03 0.32 -0.01 -0.04 2.99 3.28 3i9fA1 GLU 130 H 0.07 0.71 -0.05 -0.55 8.60 8.78 3i9fA1 GLU 130 HA 0.02 0.10 0.68 -0.75 4.29 4.34 3i9fA1 GLU 130 HB2 0.08 0.02 -0.25 -0.04 2.09 1.90 3i9fA1 GLU 130 HB3 0.05 0.06 -0.04 -0.04 1.99 2.01 3i9fA1 GLU 130 HG2 0.03 0.03 -0.10 -0.04 2.34 2.26 3i9fA1 GLU 130 HG3 0.04 -0.13 -0.68 -0.04 2.34 1.53 3i9fA1 ASN 131 H 0.01 0.14 0.09 -0.55 8.53 8.22 3i9fA1 ASN 131 HA -0.03 0.06 0.75 -0.75 4.76 4.78 3i9fA1 ASN 131 HB2 -0.01 -0.00 0.15 -0.04 2.88 2.98 3i9fA1 ASN 131 HB3 -0.01 0.04 0.08 -0.04 2.79 2.86 3i9fA1 ASN 131 HD21 -0.03 -0.01 0.02 -0.04 7.03 6.97 3i9fA1 ASN 131 HD22 -0.02 0.00 0.02 -0.04 7.74 7.70 3i9fA1 THR 132 H -0.06 0.16 0.20 -0.55 8.28 8.03 3i9fA1 THR 132 HA 0.04 0.19 0.85 -0.75 4.39 4.72 3i9fA1 THR 132 HB -0.15 -0.09 0.12 -0.04 4.32 4.16 3i9fA1 THR 132 HG23 0.20 0.07 -0.09 -0.04 1.22 1.35 3i9fA1 GLY 133 H -0.11 0.03 0.02 -0.55 8.43 7.83 3i9fA1 GLY 133 HA2 -0.08 -0.01 0.32 -0.51 4.01 3.73 3i9fA1 GLY 133 HA3 -0.09 0.15 0.61 -0.51 4.01 4.18 3i9fA1 ILE 134 H -0.22 0.25 -0.31 -0.55 8.25 7.42 3i9fA1 ILE 134 HA -0.16 0.21 0.87 -0.75 4.18 4.35 3i9fA1 ILE 134 HB -0.07 -0.07 0.11 -0.04 1.89 1.81 3i9fA1 ILE 134 HG12 -0.28 0.06 0.01 -0.04 1.49 1.23 3i9fA1 ILE 134 HG13 -0.22 -0.01 -0.15 -0.04 1.21 0.78 3i9fA1 ILE 134 HG23 -0.06 0.01 -0.02 -0.04 0.93 0.82 3i9fA1 ILE 134 HD13 0.10 -0.01 -0.05 -0.04 0.88 0.88 3i9fA1 GLY 135 H -0.26 0.08 0.14 -0.55 8.43 7.83 3i9fA1 GLY 135 HA2 -0.77 -0.03 0.32 -0.51 4.01 3.02 3i9fA1 GLY 135 HA3 -1.86 0.17 0.67 -0.51 4.01 2.48 3i9fA1 PRO 136 HA -0.25 0.13 0.42 -0.51 4.44 4.24 3i9fA1 PRO 136 HB2 -0.17 0.08 0.04 -0.04 2.28 2.19 3i9fA1 PRO 136 HB3 -0.16 -0.02 0.07 -0.04 2.02 1.87 3i9fA1 PRO 136 HG2 -0.54 0.08 -0.01 -0.04 2.03 1.53 3i9fA1 PRO 136 HG3 -0.37 -0.00 0.07 -0.04 2.03 1.68 3i9fA1 PRO 136 HD2 -2.05 0.14 0.21 -0.04 3.68 1.94 3i9fA1 PRO 136 HD3 -1.60 0.05 0.21 -0.04 3.65 2.26 3i9fA1 PRO 137 HA -0.11 0.05 0.44 -0.51 4.44 4.31 3i9fA1 PRO 137 HB2 -0.06 -0.10 0.03 -0.04 2.28 2.12 3i9fA1 PRO 137 HB3 -0.06 0.03 0.11 -0.04 2.02 2.06 3i9fA1 PRO 137 HG2 -0.05 0.05 0.09 -0.04 2.03 2.07 3i9fA1 PRO 137 HG3 -0.07 0.08 0.10 -0.04 2.03 2.11 3i9fA1 PRO 137 HD2 -0.10 0.08 0.21 -0.04 3.68 3.83 3i9fA1 PRO 137 HD3 -0.12 0.20 0.18 -0.04 3.65 3.87 3i9fA1 LEU 138 H -0.08 0.13 0.17 -0.55 8.37 8.04 3i9fA1 LEU 138 HA -0.08 0.19 0.32 -0.75 4.35 4.03 3i9fA1 LEU 138 HB2 -0.06 0.03 0.05 -0.04 1.64 1.62 3i9fA1 LEU 138 HB3 -0.04 -0.04 0.06 -0.04 1.64 1.58 3i9fA1 LEU 138 HG -0.02 0.03 -0.24 -0.04 1.64 1.37 3i9fA1 LEU 138 HD13 -0.01 0.05 -0.20 -0.04 0.93 0.73 3i9fA1 LEU 138 HD23 -0.02 -0.01 -0.12 -0.04 0.89 0.70 3i9fA1 SER 139 H -0.04 0.01 -0.18 -0.55 8.46 7.71 3i9fA1 SER 139 HA -0.01 0.14 0.46 -0.75 4.49 4.32 3i9fA1 SER 139 HB2 -0.01 0.06 -0.01 -0.04 3.95 3.95 3i9fA1 SER 139 HB3 -0.01 0.01 0.06 -0.04 3.93 3.94 3i9fA1 ILE 140 H -0.04 0.11 -0.36 -0.55 8.25 7.41 3i9fA1 ILE 140 HA 0.02 0.17 0.63 -0.75 4.18 4.25 3i9fA1 ILE 140 HB 0.01 -0.08 -0.01 -0.04 1.89 1.77 3i9fA1 ILE 140 HG12 0.11 -0.05 -0.06 -0.04 1.49 1.45 3i9fA1 ILE 140 HG13 0.25 -0.06 -0.08 -0.04 1.21 1.28 3i9fA1 ILE 140 HG23 -0.03 0.07 -0.14 -0.04 0.93 0.79 3i9fA1 ILE 140 HD13 0.02 0.03 -0.02 -0.04 0.88 0.87 3i9fA1 ARG 141 H -0.05 0.23 -0.45 -0.55 8.46 7.63 3i9fA1 ARG 141 HA -0.19 -0.05 0.30 -0.75 4.34 3.64 3i9fA1 ARG 141 HB2 -0.02 0.14 0.04 -0.04 1.90 2.02 3i9fA1 ARG 141 HB3 0.05 0.00 -0.24 -0.04 1.80 1.57 3i9fA1 ARG 141 HG2 -0.02 -0.08 -0.09 -0.04 1.67 1.44 3i9fA1 ARG 141 HG3 -0.18 0.02 -0.12 -0.04 1.67 1.36 3i9fA1 ARG 141 HD2 -0.04 -0.11 -0.02 -0.04 3.22 3.01 3i9fA1 ARG 141 HD3 0.04 0.31 -0.04 -0.04 3.22 3.49 3i9fA1 MET 142 H 0.11 0.17 0.18 -0.55 8.47 8.38 3i9fA1 MET 142 HA 0.09 0.17 0.82 -0.75 4.52 4.84 3i9fA1 MET 142 HB2 0.08 -0.08 0.03 -0.04 2.15 2.14 3i9fA1 MET 142 HB3 0.01 -0.03 -0.02 -0.04 2.03 1.94 3i9fA1 MET 142 HG2 0.07 0.04 -0.08 -0.04 2.63 2.62 3i9fA1 MET 142 HG3 0.05 0.14 -0.23 -0.04 2.56 2.49 3i9fA1 MET 142 HE3 -0.64 -0.03 -0.21 -0.04 2.10 1.18 3i9fA1 ASP 143 H 0.13 0.08 0.14 -0.55 8.40 8.19 3i9fA1 ASP 143 HA 0.07 0.30 0.83 -0.75 4.63 5.08 3i9fA1 ASP 143 HB2 -0.18 -0.02 0.20 -0.04 2.71 2.67 3i9fA1 ASP 143 HB3 -0.00 0.11 0.03 -0.04 2.70 2.80 3i9fA1 GLU 144 H -0.35 0.23 0.14 -0.55 8.60 8.07 3i9fA1 GLU 144 HA 0.11 0.09 0.28 -0.75 4.29 4.02 3i9fA1 GLU 144 HB2 -0.25 0.06 0.09 -0.04 2.09 1.95 3i9fA1 GLU 144 HB3 -0.18 -0.01 0.15 -0.04 1.99 1.91 3i9fA1 GLU 144 HG2 -0.02 0.02 -0.29 -0.04 2.34 2.02 3i9fA1 GLU 144 HG3 -0.00 -0.01 -0.03 -0.04 2.34 2.26 3i9fA1 LYS 145 H -0.02 0.08 -0.12 -0.55 8.42 7.80 3i9fA1 LYS 145 HA 0.04 0.14 0.33 -0.75 4.32 4.07 3i9fA1 LYS 145 HB2 -0.01 0.02 0.07 -0.04 1.87 1.92 3i9fA1 LYS 145 HB3 0.01 -0.05 0.02 -0.04 1.79 1.73 3i9fA1 LYS 145 HG2 0.01 0.02 -0.16 -0.04 1.46 1.29 3i9fA1 LYS 145 HG3 0.01 0.05 0.01 -0.04 1.46 1.48 3i9fA1 LYS 145 HD2 -0.01 0.03 -0.01 -0.04 1.69 1.66 3i9fA1 LYS 145 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 3i9fA1 LYS 145 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 3i9fA1 LYS 145 HE3 -0.01 0.00 -0.06 -0.04 2.99 2.89 3i9fA1 ASP 146 H 0.10 0.00 -0.36 -0.55 8.40 7.59 3i9fA1 ASP 146 HA 0.08 0.13 0.54 -0.75 4.63 4.63 3i9fA1 ASP 146 HB2 0.13 0.03 0.15 -0.04 2.71 2.97 3i9fA1 ASP 146 HB3 0.14 0.06 0.01 -0.04 2.70 2.88 3i9fA1 TYR 147 H 0.35 0.46 -0.14 -0.55 8.29 8.41 3i9fA1 TYR 147 HA 0.35 0.02 0.41 -0.75 4.56 4.58 3i9fA1 TYR 147 HB2 0.11 0.09 0.11 -0.04 3.06 3.33 3i9fA1 TYR 147 HB3 -0.01 -0.00 -0.07 -0.04 2.98 2.86 3i9fA1 TYR 147 HD2 0.03 0.09 -0.16 -0.04 7.15 7.06 3i9fA1 TYR 147 HE2 -0.02 0.02 -0.10 -0.04 6.85 6.71 3i9fA1 MET 148 H 0.20 0.48 -0.23 -0.55 8.47 8.37 3i9fA1 MET 148 HA 0.22 0.05 0.13 -0.75 4.52 4.17 3i9fA1 MET 148 HB2 0.08 0.02 0.00 -0.04 2.15 2.21 3i9fA1 MET 148 HB3 0.10 0.07 0.05 -0.04 2.03 2.21 3i9fA1 MET 148 HG2 0.08 0.09 -0.02 -0.04 2.63 2.74 3i9fA1 MET 148 HG3 0.06 -0.03 -0.04 -0.04 2.56 2.51 3i9fA1 MET 148 HE3 -0.01 0.00 -0.13 -0.04 2.10 1.92 3i9fA1 GLY 149 H 0.12 0.22 -0.78 -0.55 8.43 7.44 3i9fA1 GLY 149 HA2 -0.06 0.11 0.70 -0.51 4.01 4.26 3i9fA1 GLY 149 HA3 -0.15 0.02 0.27 -0.51 4.01 3.64 3i9fA1 TRP 150 H 0.22 0.30 -0.01 -0.55 7.97 7.94 3i9fA1 TRP 150 HA -0.04 0.05 0.55 -0.75 4.62 4.42 3i9fA1 TRP 150 HB2 -0.07 0.08 0.16 -0.04 3.23 3.35 3i9fA1 TRP 150 HB3 -0.21 -0.07 -0.02 -0.04 3.23 2.90 3i9fA1 TRP 150 HD1 0.07 0.17 0.04 -0.04 7.22 7.45 3i9fA1 TRP 150 HE1 0.01 0.02 -0.02 -0.04 10.20 10.16 3i9fA1 TRP 150 HE3 -0.01 0.01 -0.07 -0.04 7.59 7.48 3i9fA1 TRP 150 HZ2 -0.04 0.04 -0.01 -0.04 7.44 7.40 3i9fA1 TRP 150 HZ3 -0.02 -0.14 -0.05 -0.04 7.13 6.88 3i9fA1 TRP 150 HH2 -0.04 -0.03 0.01 -0.04 7.19 7.09 3i9fA1 PHE 151 H 0.38 0.66 0.01 -0.55 8.34 8.84 3i9fA1 PHE 151 HA 0.10 0.07 0.52 -0.75 4.62 4.57 3i9fA1 PHE 151 HB2 -0.01 0.07 -0.04 -0.04 3.15 3.14 3i9fA1 PHE 151 HB3 -0.22 -0.02 0.05 -0.04 3.06 2.82 3i9fA1 PHE 151 HD2 -0.50 0.13 -0.03 -0.04 7.28 6.84 3i9fA1 PHE 151 HE2 -0.86 -0.02 -0.09 -0.04 7.38 6.38 3i9fA1 PHE 151 HZ -1.39 -0.03 -0.10 -0.04 7.32 5.76 3i9fA1 SER 152 H 0.14 0.38 -0.53 -0.55 8.46 7.90 3i9fA1 SER 152 HA 0.13 0.24 0.05 -0.75 4.49 4.16 3i9fA1 SER 152 HB2 0.03 -0.04 0.10 -0.04 3.95 4.00 3i9fA1 SER 152 HB3 0.02 0.25 0.00 -0.04 3.93 4.16 3i9fA1 ASN 153 H 0.28 0.03 -0.35 -0.55 8.53 7.95 3i9fA1 ASN 153 HA 0.00 0.19 0.84 -0.75 4.76 5.03 3i9fA1 ASN 153 HB2 0.03 -0.03 0.03 -0.04 2.88 2.87 3i9fA1 ASN 153 HB3 -0.25 0.02 0.18 -0.04 2.79 2.69 3i9fA1 ASN 153 HD21 -0.02 -0.04 0.01 -0.04 7.03 6.94 3i9fA1 ASN 153 HD22 -0.06 0.04 0.09 -0.04 7.74 7.77 3i9fA1 PHE 154 H 0.32 0.42 -0.28 -0.55 8.34 8.25 3i9fA1 PHE 154 HA 0.05 0.19 1.02 -0.75 4.62 5.13 3i9fA1 PHE 154 HB2 0.14 0.18 -0.02 -0.04 3.15 3.41 3i9fA1 PHE 154 HB3 0.06 -0.06 -0.02 -0.04 3.06 3.00 3i9fA1 PHE 154 HD2 0.11 -0.07 -0.42 -0.04 7.28 6.86 3i9fA1 PHE 154 HE2 0.10 0.01 -0.20 -0.04 7.38 7.26 3i9fA1 PHE 154 HZ 0.13 0.03 -0.21 -0.04 7.32 7.23 3i9fA1 VAL 155 H 0.18 0.70 0.34 -0.55 8.24 8.91 3i9fA1 VAL 155 HA 0.09 0.11 0.75 -0.75 4.13 4.32 3i9fA1 VAL 155 HB 0.04 0.07 0.01 -0.04 2.12 2.20 3i9fA1 VAL 155 HG13 0.04 0.00 -0.08 -0.04 0.97 0.89 3i9fA1 VAL 155 HG23 0.03 -0.01 -0.16 -0.04 0.95 0.78 3i9fA1 VAL 156 H 0.04 0.12 0.15 -0.55 8.24 7.99 3i9fA1 VAL 156 HA 0.02 0.11 0.71 -0.75 4.13 4.22 3i9fA1 VAL 156 HB 0.01 0.00 0.10 -0.04 2.12 2.20 3i9fA1 VAL 156 HG13 0.00 -0.02 -0.05 -0.04 0.97 0.86 3i9fA1 VAL 156 HG23 0.01 -0.02 0.02 -0.04 0.95 0.92 3i9fA1 GLU 157 H 0.03 0.72 0.53 -0.55 8.60 9.33 3i9fA1 GLU 157 HA 0.02 0.13 0.79 -0.75 4.29 4.48 3i9fA1 GLU 157 HB2 0.03 0.01 -0.04 -0.04 2.09 2.04 3i9fA1 GLU 157 HB3 0.03 0.02 0.00 -0.04 1.99 1.99 3i9fA1 GLU 157 HG2 0.01 -0.03 -0.05 -0.04 2.34 2.23 3i9fA1 GLU 157 HG3 0.01 -0.01 0.02 -0.04 2.34 2.32 3i9fA1 LYS 158 H 0.04 0.24 0.38 -0.55 8.42 8.53 3i9fA1 LYS 158 HA 0.03 0.17 0.58 -0.75 4.32 4.35 3i9fA1 LYS 158 HB2 0.09 -0.09 -0.09 -0.04 1.87 1.73 3i9fA1 LYS 158 HB3 0.06 0.08 0.10 -0.04 1.79 1.99 3i9fA1 LYS 158 HG2 0.01 0.10 -0.04 -0.04 1.46 1.48 3i9fA1 LYS 158 HG3 0.01 -0.10 -0.43 -0.04 1.46 0.90 3i9fA1 LYS 158 HD2 -0.05 -0.05 -0.09 -0.04 1.69 1.46 3i9fA1 LYS 158 HD3 -0.04 0.00 -0.09 -0.04 1.68 1.51 3i9fA1 LYS 158 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.90 3i9fA1 LYS 158 HE3 -0.04 0.04 -0.04 -0.04 2.99 2.91 3i9fA1 ARG 159 H 0.06 0.20 0.19 -0.55 8.46 8.36 3i9fA1 ARG 159 HA 0.02 0.30 0.94 -0.75 4.34 4.85 3i9fA1 ARG 159 HB2 0.01 -0.02 0.09 -0.04 1.90 1.94 3i9fA1 ARG 159 HB3 -0.04 0.01 0.20 -0.04 1.80 1.93 3i9fA1 ARG 159 HG2 -0.03 0.05 0.15 -0.04 1.67 1.80 3i9fA1 ARG 159 HG3 -0.00 -0.06 -0.21 -0.04 1.67 1.36 3i9fA1 ARG 159 HD2 -0.03 0.01 0.00 -0.04 3.22 3.17 3i9fA1 ARG 159 HD3 -0.06 -0.02 0.05 -0.04 3.22 3.15 3i9fA1 PHE 160 H -0.29 0.45 0.36 -0.55 8.34 8.31 3i9fA1 PHE 160 HA -0.04 0.12 0.42 -0.75 4.62 4.36 3i9fA1 PHE 160 HB2 -0.08 -0.07 0.03 -0.04 3.15 3.00 3i9fA1 PHE 160 HB3 -0.05 0.20 -0.07 -0.04 3.06 3.10 3i9fA1 PHE 160 HD2 -0.23 -0.01 -0.51 -0.04 7.28 6.49 3i9fA1 PHE 160 HE2 -0.27 0.02 -0.34 -0.04 7.38 6.75 3i9fA1 PHE 160 HZ -0.16 0.02 -0.13 -0.04 7.32 7.01 3i9fA1 ASN 161 H 0.11 0.20 -0.00 -0.55 8.53 8.28 3i9fA1 ASN 161 HA -0.13 0.22 0.93 -0.75 4.76 5.02 3i9fA1 ASN 161 HB2 -0.01 -0.02 0.09 -0.04 2.88 2.90 3i9fA1 ASN 161 HB3 -0.04 0.12 0.03 -0.04 2.79 2.87 3i9fA1 ASN 161 HD21 -0.01 0.00 -0.10 -0.04 7.03 6.88 3i9fA1 ASN 161 HD22 0.00 0.01 -0.06 -0.04 7.74 7.65 3i9fA1 PRO 162 HA -0.57 0.02 0.29 -0.51 4.44 3.68 3i9fA1 PRO 162 HB2 -0.35 -0.04 -0.10 -0.04 2.28 1.74 3i9fA1 PRO 162 HB3 -0.63 -0.01 -0.04 -0.04 2.02 1.31 3i9fA1 PRO 162 HG2 -0.39 0.08 -0.17 -0.04 2.03 1.51 3i9fA1 PRO 162 HG3 -0.44 0.02 -0.15 -0.04 2.03 1.43 3i9fA1 PRO 162 HD2 -0.24 0.19 -0.27 -0.04 3.68 3.33 3i9fA1 PRO 162 HD3 -0.46 0.19 -0.39 -0.04 3.65 2.94 3i9fA1 THR 163 H -0.11 0.16 -0.06 -0.55 8.28 7.73 3i9fA1 THR 163 HA -0.05 0.23 0.28 -0.75 4.39 4.10 3i9fA1 THR 163 HB -0.03 0.08 0.20 -0.04 4.32 4.53 3i9fA1 THR 163 HG23 -0.14 0.04 -0.18 -0.04 1.22 0.89 3i9fA1 PRO 164 HA -0.13 0.16 0.67 -0.51 4.44 4.63 3i9fA1 PRO 164 HB2 -0.68 0.04 -0.02 -0.04 2.28 1.58 3i9fA1 PRO 164 HB3 -0.22 0.05 0.12 -0.04 2.02 1.93 3i9fA1 PRO 164 HG2 -0.57 0.02 0.10 -0.04 2.03 1.54 3i9fA1 PRO 164 HG3 -0.21 0.07 0.08 -0.04 2.03 1.93 3i9fA1 PRO 164 HD2 -0.15 0.08 0.22 -0.04 3.68 3.80 3i9fA1 PRO 164 HD3 -0.11 0.18 0.03 -0.04 3.65 3.71 3i9fA1 TYR 165 H -0.15 0.04 -0.22 -0.55 8.29 7.41 3i9fA1 TYR 165 HA 0.07 0.24 0.67 -0.75 4.56 4.78 3i9fA1 TYR 165 HB2 0.04 -0.03 0.01 -0.04 3.06 3.04 3i9fA1 TYR 165 HB3 0.27 0.03 0.16 -0.04 2.98 3.40 3i9fA1 TYR 165 HD2 0.14 0.02 -0.03 -0.04 7.15 7.23 3i9fA1 TYR 165 HE2 0.09 0.03 0.01 -0.04 6.85 6.93 3i9fA1 HIS 166 H 0.05 0.33 -0.34 -0.55 8.41 7.90 3i9fA1 HIS 166 HA -0.13 0.17 0.97 -0.75 4.63 4.89 3i9fA1 HIS 166 HB2 -0.26 -0.20 -0.04 -0.04 3.26 2.71 3i9fA1 HIS 166 HB3 -0.38 0.11 0.02 -0.04 3.20 2.91 3i9fA1 HIS 166 HD2 -0.63 -0.06 -0.30 -0.04 6.97 5.94 3i9fA1 HIS 166 HE1 -1.33 0.01 -0.10 -0.04 7.75 6.29 3i9fA1 PHE 167 H -0.36 0.61 0.37 -0.55 8.34 8.40 3i9fA1 PHE 167 HA -0.24 0.27 0.88 -0.75 4.62 4.77 3i9fA1 PHE 167 HB2 -0.20 0.00 0.23 -0.04 3.15 3.14 3i9fA1 PHE 167 HB3 -0.11 0.03 -0.02 -0.04 3.06 2.92 3i9fA1 PHE 167 HD2 -0.14 0.02 -0.23 -0.04 7.28 6.90 3i9fA1 PHE 167 HE2 -0.07 0.18 -0.13 -0.04 7.38 7.32 3i9fA1 PHE 167 HZ 0.20 0.01 -0.32 -0.04 7.32 7.18 3i9fA1 GLY 168 H -0.32 0.35 0.37 -0.55 8.43 8.28 3i9fA1 GLY 168 HA2 -0.75 0.36 1.08 -0.51 4.01 4.19 3i9fA1 GLY 168 HA3 -2.28 -0.02 0.30 -0.51 4.01 1.50 3i9fA1 LEU 169 H -0.30 0.63 0.45 -0.55 8.37 8.61 3i9fA1 LEU 169 HA -0.04 0.31 1.04 -0.75 4.35 4.91 3i9fA1 LEU 169 HB2 -0.18 -0.09 0.07 -0.04 1.64 1.40 3i9fA1 LEU 169 HB3 -0.07 0.06 0.10 -0.04 1.64 1.69 3i9fA1 LEU 169 HG -0.01 -0.09 -0.27 -0.04 1.64 1.23 3i9fA1 LEU 169 HD13 -0.07 -0.02 -0.06 -0.04 0.93 0.74 3i9fA1 LEU 169 HD23 -0.03 0.08 0.02 -0.04 0.89 0.92 3i9fA1 VAL 170 H 0.07 0.53 0.37 -0.55 8.24 8.66 3i9fA1 VAL 170 HA 0.03 0.23 0.90 -0.75 4.13 4.54 3i9fA1 VAL 170 HB 0.04 -0.11 0.16 -0.04 2.12 2.17 3i9fA1 VAL 170 HG13 0.02 0.04 -0.06 -0.04 0.97 0.93 3i9fA1 VAL 170 HG23 0.05 0.00 -0.17 -0.04 0.95 0.79 3i9fA1 LEU 171 H 0.00 0.54 0.38 -0.55 8.37 8.74 3i9fA1 LEU 171 HA 0.04 0.21 0.87 -0.75 4.35 4.71 3i9fA1 LEU 171 HB2 -0.15 0.13 0.11 -0.04 1.64 1.69 3i9fA1 LEU 171 HB3 0.00 0.04 -0.10 -0.04 1.64 1.54 3i9fA1 LEU 171 HG -0.02 0.06 -0.22 -0.04 1.64 1.42 3i9fA1 LEU 171 HD13 -0.09 -0.02 -0.26 -0.04 0.93 0.52 3i9fA1 LEU 171 HD23 -0.58 -0.02 -0.17 -0.04 0.89 0.08 3i9fA1 LYS 172 H 0.16 0.62 0.41 -0.55 8.42 9.05 3i9fA1 LYS 172 HA 0.18 0.21 0.76 -0.75 4.32 4.71 3i9fA1 LYS 172 HB2 0.03 0.10 0.16 -0.04 1.87 2.12 3i9fA1 LYS 172 HB3 0.05 -0.03 -0.13 -0.04 1.79 1.63 3i9fA1 LYS 172 HG2 0.04 -0.04 -0.08 -0.04 1.46 1.35 3i9fA1 LYS 172 HG3 0.02 0.15 -0.29 -0.04 1.46 1.30 3i9fA1 LYS 172 HD2 0.00 0.05 -0.02 -0.04 1.69 1.68 3i9fA1 LYS 172 HD3 0.01 -0.03 -0.05 -0.04 1.68 1.57 3i9fA1 LYS 172 HE2 0.01 -0.02 -0.06 -0.04 2.99 2.88 3i9fA1 LYS 172 HE3 0.01 -0.01 -0.06 -0.04 2.99 2.89 3i9fA1 ARG 173 H -0.02 0.26 0.16 -0.55 8.46 8.31 3i9fA1 ARG 173 HA -0.56 0.10 0.48 -0.75 4.34 3.60 3i9fA1 ARG 173 HB2 -0.13 0.02 0.09 -0.04 1.90 1.84 3i9fA1 ARG 173 HB3 -0.27 0.06 0.08 -0.04 1.80 1.62 3i9fA1 ARG 173 HG2 -0.47 -0.08 -0.02 -0.04 1.67 1.05 3i9fA1 ARG 173 HG3 -0.09 0.05 0.07 -0.04 1.67 1.66 3i9fA1 ARG 173 HD2 -0.11 0.18 0.14 -0.04 3.22 3.40 3i9fA1 ARG 173 HD3 -0.20 -0.07 0.03 -0.04 3.22 2.94 3i9fA1 LYS 174 H -0.18 0.63 0.28 -0.55 8.42 8.60 3i9fA1 LYS 174 HA -0.03 -0.03 0.52 -0.75 4.32 4.02 3i9fA1 LYS 174 HB2 -0.07 -0.01 0.06 -0.04 1.87 1.81 3i9fA1 LYS 174 HB3 -0.03 0.06 -0.08 -0.04 1.79 1.70 3i9fA1 LYS 174 HG2 0.00 -0.04 -0.08 -0.04 1.46 1.29 3i9fA1 LYS 174 HG3 -0.00 0.00 -0.39 -0.04 1.46 1.03 3i9fA1 LYS 174 HD2 -0.01 -0.04 0.02 -0.04 1.69 1.62 3i9fA1 LYS 174 HD3 -0.00 -0.06 -0.01 -0.04 1.68 1.57 3i9fA1 LYS 174 HE2 0.03 -0.10 -0.00 -0.04 2.99 2.87 3i9fA1 LYS 174 HE3 0.05 0.16 -0.05 -0.04 2.99 3.10 3i9fA1 THR 175 H -0.02 0.07 0.15 -0.55 8.28 7.93 3i9fA1 THR 175 HA -0.03 0.06 0.48 -0.75 4.39 4.15 3i9fA1 SER 176 H -0.01 0.17 0.20 -0.55 8.46 8.27 3i9fA1 SER 176 HA -0.01 0.12 0.88 -0.75 4.49 4.72 3i9fA1 SER 176 HB2 0.00 -0.13 0.07 -0.04 3.95 3.85 3i9fA1 SER 176 HB3 -0.01 0.12 0.02 -0.04 3.93 4.02 3i9fA1 GLU 177 H -0.02 0.04 0.16 -0.55 8.60 8.24 3i9fA1 GLU 177 HA -0.01 0.26 0.94 -0.75 4.29 4.72 3i9fA1 GLU 177 HB2 -0.02 -0.01 -0.03 -0.04 2.09 1.99 3i9fA1 GLU 177 HB3 -0.03 -0.03 -0.01 -0.04 1.99 1.89 3i9fA1 GLU 177 HG2 -0.02 0.02 0.12 -0.04 2.34 2.43 3i9fA1 GLU 177 HG3 -0.02 0.03 0.04 -0.04 2.34 2.35 3i9fA1 GLY 178 H -0.03 -0.07 0.08 -0.55 8.43 7.86 3i9fA1 GLY 178 HA2 -0.13 0.05 0.36 -0.51 4.01 3.78 3i9fA1 GLY 178 HA3 -0.08 -0.04 0.41 -0.51 4.01 3.79 3i9fA1 HIS 179 H -0.23 0.02 0.12 -0.55 8.41 7.77 3i9fA1 HIS 179 HA -0.08 0.17 0.64 -0.75 4.63 4.60 3i9fA1 HIS 179 HB2 -0.19 -0.05 0.02 -0.04 3.26 3.01 3i9fA1 HIS 179 HB3 -0.58 -0.00 0.04 -0.04 3.20 2.61 3i9fA1 HIS 179 HD2 -0.03 0.06 0.00 -0.04 6.97 6.96 3i9fA1 HIS 179 HE1 0.07 0.00 0.01 -0.04 7.75 7.78 3i9fA1 HIS 180 H -0.05 0.19 -0.00 -0.55 8.41 8.00 3i9fA1 HIS 180 HA -0.05 0.13 0.73 -0.75 4.63 4.68 3i9fA1 HIS 180 HB2 -0.01 0.08 -0.09 -0.04 3.26 3.19 3i9fA1 HIS 180 HB3 -0.03 -0.00 0.15 -0.04 3.20 3.28 3i9fA1 HIS 180 HD2 -0.07 0.07 -0.03 -0.04 6.97 6.89 3i9fA1 HIS 180 HE1 0.02 0.03 0.01 -0.04 7.75 7.77 3i9fA1 HIS 181 H -0.15 0.14 -0.09 -0.55 8.41 7.77 3i9fA1 HIS 181 HA -0.13 0.15 0.44 -0.75 4.63 4.33 3i9fA1 HIS 181 HB2 -0.11 0.00 0.03 -0.04 3.26 3.15 3i9fA1 HIS 181 HB3 -0.16 0.02 0.05 -0.04 3.20 3.06 3i9fA1 HIS 181 HD2 0.04 0.02 -0.05 -0.04 6.97 6.93 3i9fA1 HIS 181 HE1 -0.21 0.02 -0.03 -0.04 7.75 7.48 3i9fA1 HIS 182 H -0.33 -0.01 -0.20 -0.55 8.41 7.33 3i9fA1 HIS 182 HA -0.22 -0.02 0.42 -0.75 4.63 4.07 3i9fA1 HIS 182 HB2 -0.32 -0.06 0.07 -0.04 3.26 2.91 3i9fA1 HIS 182 HB3 -0.61 -0.04 0.02 -0.04 3.20 2.53 3i9fA1 HIS 182 HD2 0.00 -0.10 0.01 -0.04 6.97 6.83 3i9fA1 HIS 182 HE1 0.22 -0.15 0.03 -0.04 7.75 7.80 3i9fA1 HIS 183 H -0.37 0.04 0.23 -0.55 8.41 7.76 3i9fA1 HIS 183 HA -0.21 0.06 0.43 -0.75 4.63 4.16 3i9fA1 HIS 183 HB2 -0.13 -0.00 0.11 -0.04 3.26 3.21 3i9fA1 HIS 183 HB3 -0.08 -0.06 0.03 -0.04 3.20 3.04 3i9fA1 HIS 183 HD2 -0.04 -0.02 0.05 -0.04 6.97 6.92 3i9fA1 HIS 183 HE1 -0.01 -0.04 0.02 -0.04 7.75 7.67 3i9fA1 HIS 184 H -0.06 0.09 0.07 -0.55 8.41 7.98 3i9fA1 HIS 184 HA -0.01 0.29 0.55 -0.75 4.63 4.71 3i9fA1 HIS 184 HB2 0.05 -0.04 0.08 -0.04 3.26 3.31 3i9fA1 HIS 184 HB3 0.05 0.04 0.07 -0.04 3.20 3.32 3i9fA1 HIS 184 HD2 0.08 0.16 -0.23 -0.04 6.97 6.94 3i9fA1 HIS 184 HE1 -0.00 -0.04 -0.02 -0.04 7.75 7.65