============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. TRP 8 1.040 -20.316 11.351 -22.470 -99.200 -91.000 TRP6 8 1.020 -20.450 13.683 -22.013 -99.200 -91.000 TRP 24 1.040 -16.849 1.517 -26.188 -99.200 -91.000 TRP6 24 1.020 -18.894 2.656 -25.815 -99.200 -91.000 TYR 25 0.840 -10.038 -3.402 -25.297 -99.200 -91.000 HIS 32 0.900 -9.791 10.945 -24.703 -99.200 -91.000 PHE 33 1.000 -10.665 7.593 -17.927 -99.200 -91.000 HIS 40 0.900 -4.934 16.683 -13.763 -99.200 -91.000 PHE 49 1.000 -13.532 1.311 -6.579 -99.200 -91.000 PHE 79 1.000 -14.890 12.619 -1.590 -99.200 -91.000 HIS 80 0.900 -20.317 8.623 3.033 -99.200 -91.000 TRP 88 1.040 -10.993 16.029 -1.892 -99.200 -91.000 TRP6 88 1.020 -10.262 16.057 -4.152 -99.200 -91.000 TYR 89 0.840 -12.989 21.671 -8.330 -99.200 -91.000 TYR 97 0.840 -9.821 15.545 -15.839 -99.200 -91.000 PHE 105 1.000 -20.520 10.373 -17.152 -99.200 -91.000 PHE 108 1.000 -20.214 15.402 -8.858 -99.200 -91.000 TYR 111 0.840 -23.078 21.463 -8.851 -99.200 -91.000 HIS 119 0.900 -19.641 13.239 -29.939 -99.200 -91.000 HIS 121 0.900 -17.940 9.233 -35.603 -99.200 -91.000 TYR 129 0.840 -29.811 4.415 -24.516 -99.200 -91.000 PHE 130 1.000 -23.729 12.405 -20.765 -99.200 -91.000 PHE 134 1.000 -24.016 19.757 -19.175 -99.200 -91.000 PHE 139 1.000 -20.937 22.933 -20.974 -99.200 -91.000 PHE 146 1.000 -12.589 10.077 -38.129 -99.200 -91.000 TYR 147 0.840 -8.085 10.139 -31.616 -99.200 -91.000 TYR 155 0.840 -17.386 -0.482 -33.126 -99.200 -91.000 PHE 157 1.000 -11.474 6.944 -30.817 -99.200 -91.000 TYR 161 0.840 -10.283 17.650 -25.828 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ix9A1 THR 2 HA 0.03 -0.05 0.18 -0.75 4.39 3.80 3ix9A1 LYS 3 H 0.03 0.10 0.09 -0.55 8.42 8.08 3ix9A1 LYS 3 HA 0.07 -0.05 0.35 -0.75 4.32 3.93 3ix9A1 LYS 3 HB2 0.01 0.06 0.11 -0.04 1.87 2.00 3ix9A1 LYS 3 HB3 -0.00 -0.03 0.07 -0.04 1.79 1.79 3ix9A1 LYS 3 HG2 0.23 -0.07 -0.31 -0.04 1.46 1.27 3ix9A1 LYS 3 HG3 0.11 -0.04 -0.52 -0.04 1.46 0.98 3ix9A1 LYS 3 HD2 -0.37 0.12 -0.21 -0.04 1.69 1.19 3ix9A1 LYS 3 HD3 -0.16 -0.10 -0.02 -0.04 1.68 1.36 3ix9A1 LYS 3 HE2 -0.17 -0.10 -0.02 -0.04 2.99 2.66 3ix9A1 LYS 3 HE3 -0.63 -0.12 -0.14 -0.04 2.99 2.06 3ix9A1 LYS 4 H 0.09 0.11 0.25 -0.55 8.42 8.31 3ix9A1 LYS 4 HA 0.22 0.15 0.52 -0.75 4.32 4.46 3ix9A1 LYS 4 HB2 0.06 -0.12 0.14 -0.04 1.87 1.90 3ix9A1 LYS 4 HB3 0.08 0.23 -0.11 -0.04 1.79 1.95 3ix9A1 LYS 4 HG2 0.03 0.03 -0.07 -0.04 1.46 1.41 3ix9A1 LYS 4 HG3 -0.01 -0.10 -0.21 -0.04 1.46 1.10 3ix9A1 LYS 4 HD2 0.06 -0.07 -0.14 -0.04 1.69 1.50 3ix9A1 LYS 4 HD3 0.05 0.11 -0.09 -0.04 1.68 1.71 3ix9A1 LYS 4 HE2 0.07 -0.06 -0.07 -0.04 2.99 2.89 3ix9A1 LYS 4 HE3 0.05 0.10 -0.04 -0.04 2.99 3.05 3ix9A1 ILE 5 H -0.00 0.22 0.25 -0.55 8.25 8.17 3ix9A1 ILE 5 HA -0.31 0.20 1.02 -0.75 4.18 4.34 3ix9A1 ILE 5 HB -0.00 0.13 0.24 -0.04 1.89 2.21 3ix9A1 ILE 5 HG12 -1.19 0.00 -0.04 -0.04 1.49 0.23 3ix9A1 ILE 5 HG13 -0.45 -0.00 0.01 -0.04 1.21 0.74 3ix9A1 ILE 5 HG23 -0.07 -0.02 -0.13 -0.04 0.93 0.67 3ix9A1 ILE 5 HD13 -0.13 0.02 -0.01 -0.04 0.88 0.72 3ix9A1 VAL 6 H -0.26 0.82 0.40 -0.55 8.24 8.66 3ix9A1 VAL 6 HA 0.07 0.23 1.17 -0.75 4.13 4.85 3ix9A1 VAL 6 HB -0.40 -0.01 0.01 -0.04 2.12 1.67 3ix9A1 VAL 6 HG13 0.16 -0.01 -0.30 -0.04 0.97 0.79 3ix9A1 VAL 6 HG23 -0.15 0.02 -0.27 -0.04 0.95 0.52 3ix9A1 ALA 7 H 0.21 0.60 0.44 -0.55 8.40 9.10 3ix9A1 ALA 7 HA 0.33 0.18 1.11 -0.75 4.34 5.20 3ix9A1 ALA 7 HB3 0.44 -0.02 0.08 -0.04 1.41 1.87 3ix9A1 ILE 8 H 0.48 0.62 0.32 -0.55 8.25 9.12 3ix9A1 ILE 8 HA 0.07 0.27 1.00 -0.75 4.18 4.77 3ix9A1 ILE 8 HB 0.14 0.01 -0.09 -0.04 1.89 1.91 3ix9A1 ILE 8 HG12 0.23 -0.07 -0.19 -0.04 1.49 1.42 3ix9A1 ILE 8 HG13 0.02 0.16 0.12 -0.04 1.21 1.47 3ix9A1 ILE 8 HG23 0.28 0.00 -0.06 -0.04 0.93 1.11 3ix9A1 ILE 8 HD13 -0.20 -0.01 -0.08 -0.04 0.88 0.54 3ix9A1 TRP 9 H -0.19 0.56 0.37 -0.55 7.97 8.17 3ix9A1 TRP 9 HA 0.15 0.11 0.51 -0.75 4.62 4.64 3ix9A1 TRP 9 HB2 0.00 -0.04 0.11 -0.04 3.23 3.26 3ix9A1 TRP 9 HB3 -0.41 0.12 -0.36 -0.04 3.23 2.53 3ix9A1 TRP 9 HD1 -0.20 0.09 -0.46 -0.04 7.22 6.61 3ix9A1 TRP 9 HE1 -0.69 0.00 -0.18 -0.04 10.20 9.29 3ix9A1 TRP 9 HE3 -0.33 -0.03 -0.49 -0.04 7.59 6.70 3ix9A1 TRP 9 HZ2 -0.81 0.00 -0.14 -0.04 7.44 6.45 3ix9A1 TRP 9 HZ3 -0.14 0.04 -0.14 -0.04 7.13 6.84 3ix9A1 TRP 9 HH2 -0.31 0.02 -0.14 -0.04 7.19 6.73 3ix9A1 ALA 10 H 0.37 0.25 0.22 -0.55 8.40 8.70 3ix9A1 ALA 10 HA -0.27 0.22 1.04 -0.75 4.34 4.58 3ix9A1 ALA 10 HB3 0.02 0.00 0.01 -0.04 1.41 1.41 3ix9A1 GLN 11 H -0.26 0.61 0.36 -0.55 8.47 8.64 3ix9A1 GLN 11 HA 0.31 0.33 0.87 -0.75 4.36 5.12 3ix9A1 GLN 11 HB2 0.20 -0.14 -0.07 -0.04 2.15 2.11 3ix9A1 GLN 11 HB3 0.38 -0.04 -0.24 -0.04 2.02 2.07 3ix9A1 GLN 11 HG2 -0.17 0.02 -0.02 -0.04 2.40 2.19 3ix9A1 GLN 11 HG3 -0.04 0.10 -0.10 -0.04 2.39 2.31 3ix9A1 GLN 11 HE21 0.19 -0.01 -0.08 -0.04 6.97 7.03 3ix9A1 GLN 11 HE22 0.14 0.11 -0.07 -0.04 7.69 7.82 3ix9A1 ASP 12 H 0.12 0.29 0.25 -0.55 8.40 8.52 3ix9A1 ASP 12 HA -0.23 0.27 0.79 -0.75 4.63 4.71 3ix9A1 ASP 12 HB2 -0.08 0.23 0.22 -0.04 2.71 3.04 3ix9A1 ASP 12 HB3 0.10 0.04 0.11 -0.04 2.70 2.91 3ix9A1 GLU 13 H -0.01 0.58 0.42 -0.55 8.60 9.04 3ix9A1 GLU 13 HA 0.09 0.11 0.42 -0.75 4.29 4.16 3ix9A1 GLU 13 HB2 0.05 -0.04 0.04 -0.04 2.09 2.11 3ix9A1 GLU 13 HB3 0.07 0.01 0.09 -0.04 1.99 2.12 3ix9A1 GLU 13 HG2 0.10 0.05 0.14 -0.04 2.34 2.59 3ix9A1 GLU 13 HG3 0.01 0.23 0.26 -0.04 2.34 2.80 3ix9A1 GLU 14 H 0.10 -0.03 -0.23 -0.55 8.60 7.90 3ix9A1 GLU 14 HA 0.13 0.27 0.84 -0.75 4.29 4.77 3ix9A1 GLU 14 HB2 0.21 -0.08 0.07 -0.04 2.09 2.26 3ix9A1 GLU 14 HB3 0.22 0.05 0.17 -0.04 1.99 2.38 3ix9A1 GLU 14 HG2 0.09 -0.09 -0.06 -0.04 2.34 2.24 3ix9A1 GLU 14 HG3 0.11 0.02 0.02 -0.04 2.34 2.46 3ix9A1 GLY 15 H 0.15 0.52 -0.26 -0.55 8.43 8.30 3ix9A1 GLY 15 HA2 0.22 0.09 0.28 -0.51 4.01 4.10 3ix9A1 GLY 15 HA3 0.29 0.16 0.63 -0.51 4.01 4.58 3ix9A1 VAL 16 H 0.13 -0.06 -0.15 -0.55 8.24 7.61 3ix9A1 VAL 16 HA -0.44 0.14 0.53 -0.75 4.13 3.61 3ix9A1 VAL 16 HB 0.10 -0.13 0.12 -0.04 2.12 2.17 3ix9A1 VAL 16 HG13 -0.03 0.01 -0.19 -0.04 0.97 0.72 3ix9A1 VAL 16 HG23 -0.23 0.05 0.01 -0.04 0.95 0.74 3ix9A1 ILE 17 H -0.07 0.56 0.53 -0.55 8.25 8.72 3ix9A1 ILE 17 HA 0.37 0.29 1.02 -0.75 4.18 5.11 3ix9A1 ILE 17 HB 0.25 -0.03 0.11 -0.04 1.89 2.18 3ix9A1 ILE 17 HG12 0.09 -0.02 -0.36 -0.04 1.49 1.15 3ix9A1 ILE 17 HG13 0.03 -0.01 -0.24 -0.04 1.21 0.95 3ix9A1 ILE 17 HG23 0.31 0.08 -0.13 -0.04 0.93 1.15 3ix9A1 ILE 17 HD13 0.18 -0.04 -0.19 -0.04 0.88 0.80 3ix9A1 GLY 18 H -0.13 0.21 0.41 -0.55 8.43 8.37 3ix9A1 GLY 18 HA2 -0.24 0.42 0.92 -0.51 4.01 4.61 3ix9A1 GLY 18 HA3 -0.11 -0.07 0.33 -0.51 4.01 3.64 3ix9A1 LYS 19 H -0.15 0.66 0.22 -0.55 8.42 8.60 3ix9A1 LYS 19 HA -0.08 -0.10 0.67 -0.75 4.32 4.05 3ix9A1 LYS 19 HB2 -0.09 0.15 0.11 -0.04 1.87 1.99 3ix9A1 LYS 19 HB3 -0.13 0.02 -0.04 -0.04 1.79 1.60 3ix9A1 LYS 19 HG2 -0.05 0.08 -0.04 -0.04 1.46 1.41 3ix9A1 LYS 19 HG3 -0.06 0.01 -0.29 -0.04 1.46 1.09 3ix9A1 LYS 19 HD2 -0.04 -0.17 0.04 -0.04 1.69 1.48 3ix9A1 LYS 19 HD3 -0.03 0.04 -0.19 -0.04 1.68 1.46 3ix9A1 LYS 19 HE2 -0.01 0.04 -0.07 -0.04 2.99 2.91 3ix9A1 LYS 19 HE3 -0.02 -0.00 -0.06 -0.04 2.99 2.86 3ix9A1 ASP 20 H -0.05 0.13 0.12 -0.55 8.40 8.05 3ix9A1 ASP 20 HA -0.04 0.03 0.34 -0.75 4.63 4.20 3ix9A1 ASP 20 HB2 -0.06 0.15 -0.12 -0.04 2.71 2.65 3ix9A1 ASP 20 HB3 -0.05 0.06 0.17 -0.04 2.70 2.84 3ix9A1 ASN 21 H -0.06 -0.05 -0.18 -0.55 8.53 7.69 3ix9A1 ASN 21 HA -0.07 -0.10 0.25 -0.75 4.76 4.09 3ix9A1 ASN 21 HB2 -0.05 0.13 -0.31 -0.04 2.88 2.61 3ix9A1 ASN 21 HB3 -0.06 0.06 0.25 -0.04 2.79 3.00 3ix9A1 ASN 21 HD21 -0.03 -0.05 -0.02 -0.04 7.03 6.89 3ix9A1 ASN 21 HD22 -0.04 0.09 -0.04 -0.04 7.74 7.70 3ix9A1 ARG 22 H -0.12 0.22 -0.26 -0.55 8.46 7.75 3ix9A1 ARG 22 HA -0.14 0.16 0.64 -0.75 4.34 4.25 3ix9A1 ARG 22 HB2 -0.14 -0.06 0.18 -0.04 1.90 1.84 3ix9A1 ARG 22 HB3 -0.11 0.12 -0.05 -0.04 1.80 1.72 3ix9A1 ARG 22 HG2 -0.11 0.31 -0.04 -0.04 1.67 1.78 3ix9A1 ARG 22 HG3 -0.17 -0.08 -0.38 -0.04 1.67 1.00 3ix9A1 ARG 22 HD2 -0.08 0.02 -0.02 -0.04 3.22 3.09 3ix9A1 ARG 22 HD3 -0.08 -0.07 -0.08 -0.04 3.22 2.95 3ix9A1 LEU 23 H -0.27 0.22 0.18 -0.55 8.37 7.95 3ix9A1 LEU 23 HA -0.63 0.21 0.83 -0.75 4.35 4.01 3ix9A1 LEU 23 HB2 -0.48 0.00 0.17 -0.04 1.64 1.30 3ix9A1 LEU 23 HB3 -1.58 -0.03 -0.05 -0.04 1.64 -0.06 3ix9A1 LEU 23 HG -0.42 0.23 0.09 -0.04 1.64 1.50 3ix9A1 LEU 23 HD13 -0.17 -0.03 -0.09 -0.04 0.93 0.60 3ix9A1 LEU 23 HD23 0.08 -0.02 -0.01 -0.04 0.89 0.89 3ix9A1 PRO 24 HA -0.18 0.16 0.43 -0.51 4.44 4.34 3ix9A1 PRO 24 HB2 0.01 -0.04 0.11 -0.04 2.28 2.32 3ix9A1 PRO 24 HB3 -0.11 0.08 0.01 -0.04 2.02 1.95 3ix9A1 PRO 24 HG2 -0.05 -0.01 -0.19 -0.04 2.03 1.74 3ix9A1 PRO 24 HG3 -0.13 0.01 -0.23 -0.04 2.03 1.63 3ix9A1 PRO 24 HD2 -1.16 0.16 -0.13 -0.04 3.68 2.51 3ix9A1 PRO 24 HD3 -0.41 0.03 -0.01 -0.04 3.65 3.22 3ix9A1 TRP 25 H -0.39 0.76 -0.18 -0.55 7.97 7.61 3ix9A1 TRP 25 HA 0.15 0.07 0.32 -0.75 4.62 4.41 3ix9A1 TRP 25 HB2 0.21 -0.06 -0.02 -0.04 3.23 3.31 3ix9A1 TRP 25 HB3 0.09 0.19 -0.12 -0.04 3.23 3.35 3ix9A1 TRP 25 HD1 -0.04 -0.09 -0.47 -0.04 7.22 6.57 3ix9A1 TRP 25 HE1 -0.11 0.00 -0.16 -0.04 10.20 9.89 3ix9A1 TRP 25 HE3 -0.06 0.10 -0.36 -0.04 7.59 7.24 3ix9A1 TRP 25 HZ2 -0.04 0.02 -0.12 -0.04 7.44 7.26 3ix9A1 TRP 25 HZ3 -0.05 -0.07 -0.23 -0.04 7.13 6.74 3ix9A1 TRP 25 HH2 0.00 0.25 -0.04 -0.04 7.19 7.36 3ix9A1 TYR 26 H 0.41 0.25 0.03 -0.55 8.29 8.42 3ix9A1 TYR 26 HA 0.16 0.10 0.59 -0.75 4.56 4.65 3ix9A1 TYR 26 HB2 0.04 0.10 -0.05 -0.04 3.06 3.11 3ix9A1 TYR 26 HB3 0.06 0.00 0.12 -0.04 2.98 3.13 3ix9A1 TYR 26 HD2 0.02 0.05 0.04 -0.04 7.15 7.21 3ix9A1 TYR 26 HE2 0.01 0.01 -0.01 -0.04 6.85 6.82 3ix9A1 LEU 27 H -0.17 0.20 -0.05 -0.55 8.37 7.80 3ix9A1 LEU 27 HA -0.19 0.35 0.95 -0.75 4.35 4.70 3ix9A1 LEU 27 HB2 -0.24 -0.03 0.11 -0.04 1.64 1.44 3ix9A1 LEU 27 HB3 -0.19 -0.04 0.06 -0.04 1.64 1.44 3ix9A1 LEU 27 HG 0.09 -0.11 -0.44 -0.04 1.64 1.14 3ix9A1 LEU 27 HD13 -0.41 0.02 -0.15 -0.04 0.93 0.35 3ix9A1 LEU 27 HD23 0.07 0.10 -0.02 -0.04 0.89 1.00 3ix9A1 PRO 28 HA -0.23 0.07 0.44 -0.51 4.44 4.21 3ix9A1 PRO 28 HB2 -0.03 0.05 -0.03 -0.04 2.28 2.23 3ix9A1 PRO 28 HB3 -0.07 0.08 0.09 -0.04 2.02 2.08 3ix9A1 PRO 28 HG2 -0.05 -0.09 -0.01 -0.04 2.03 1.84 3ix9A1 PRO 28 HG3 -0.01 0.10 0.05 -0.04 2.03 2.13 3ix9A1 PRO 28 HD2 -0.20 0.36 0.27 -0.04 3.68 4.06 3ix9A1 PRO 28 HD3 -0.72 0.16 0.04 -0.04 3.65 3.09 3ix9A1 ALA 29 H -0.04 0.17 -0.27 -0.55 8.40 7.71 3ix9A1 ALA 29 HA 0.04 0.12 0.42 -0.75 4.34 4.16 3ix9A1 ALA 29 HB3 0.16 0.03 -0.00 -0.04 1.41 1.56 3ix9A1 GLU 30 H -0.22 0.27 -0.31 -0.55 8.60 7.80 3ix9A1 GLU 30 HA -0.33 0.11 0.46 -0.75 4.29 3.78 3ix9A1 GLU 30 HB2 -0.88 -0.05 0.03 -0.04 2.09 1.15 3ix9A1 GLU 30 HB3 -0.31 0.07 0.02 -0.04 1.99 1.73 3ix9A1 GLU 30 HG2 -1.05 0.01 -0.06 -0.04 2.34 1.20 3ix9A1 GLU 30 HG3 -0.76 -0.01 -0.09 -0.04 2.34 1.44 3ix9A1 LEU 31 H -0.11 0.39 -0.10 -0.55 8.37 7.99 3ix9A1 LEU 31 HA 0.00 0.07 0.41 -0.75 4.35 4.07 3ix9A1 LEU 31 HB2 -0.05 0.09 0.12 -0.04 1.64 1.76 3ix9A1 LEU 31 HB3 0.01 0.02 0.01 -0.04 1.64 1.65 3ix9A1 LEU 31 HG -0.10 -0.02 -0.06 -0.04 1.64 1.42 3ix9A1 LEU 31 HD13 0.03 0.00 -0.05 -0.04 0.93 0.88 3ix9A1 LEU 31 HD23 -0.07 0.01 -0.04 -0.04 0.89 0.75 3ix9A1 GLN 32 H 0.00 0.40 -0.26 -0.55 8.47 8.07 3ix9A1 GLN 32 HA 0.05 0.05 0.39 -0.75 4.36 4.10 3ix9A1 GLN 32 HB2 0.05 0.05 0.15 -0.04 2.15 2.36 3ix9A1 GLN 32 HB3 0.06 -0.00 -0.03 -0.04 2.02 2.01 3ix9A1 GLN 32 HG2 0.04 -0.00 0.00 -0.04 2.40 2.40 3ix9A1 GLN 32 HG3 0.03 0.02 0.01 -0.04 2.39 2.41 3ix9A1 GLN 32 HE21 0.03 -0.04 -0.10 -0.04 6.97 6.82 3ix9A1 GLN 32 HE22 0.03 0.01 -0.07 -0.04 7.69 7.62 3ix9A1 HIS 33 H 0.10 0.36 -0.32 -0.55 8.41 8.00 3ix9A1 HIS 33 HA 0.03 0.02 0.38 -0.75 4.63 4.30 3ix9A1 HIS 33 HB2 -0.06 -0.02 0.07 -0.04 3.26 3.21 3ix9A1 HIS 33 HB3 -0.11 0.13 0.18 -0.04 3.20 3.37 3ix9A1 HIS 33 HD2 0.07 -0.01 -0.04 -0.04 6.97 6.95 3ix9A1 HIS 33 HE1 -0.17 0.02 -0.17 -0.04 7.75 7.39 3ix9A1 PHE 34 H 0.05 0.42 -0.26 -0.55 8.34 7.99 3ix9A1 PHE 34 HA -0.49 0.01 0.30 -0.75 4.62 3.70 3ix9A1 PHE 34 HB2 -0.13 -0.02 0.06 -0.04 3.15 3.02 3ix9A1 PHE 34 HB3 -0.09 0.15 0.13 -0.04 3.06 3.20 3ix9A1 PHE 34 HD2 -0.07 0.01 -0.15 -0.04 7.28 7.04 3ix9A1 PHE 34 HE2 0.01 0.01 -0.09 -0.04 7.38 7.28 3ix9A1 PHE 34 HZ 0.01 -0.03 -0.09 -0.04 7.32 7.17 3ix9A1 LYS 35 H 0.07 0.43 -0.27 -0.55 8.42 8.10 3ix9A1 LYS 35 HA -0.13 0.03 0.37 -0.75 4.32 3.84 3ix9A1 LYS 35 HB2 0.09 0.01 0.10 -0.04 1.87 2.03 3ix9A1 LYS 35 HB3 0.02 0.09 0.12 -0.04 1.79 1.98 3ix9A1 LYS 35 HG2 -0.01 0.01 -0.14 -0.04 1.46 1.28 3ix9A1 LYS 35 HG3 0.03 0.01 -0.00 -0.04 1.46 1.45 3ix9A1 LYS 35 HD2 0.05 -0.04 -0.02 -0.04 1.69 1.64 3ix9A1 LYS 35 HD3 0.03 -0.01 -0.04 -0.04 1.68 1.61 3ix9A1 LYS 35 HE2 0.02 0.00 -0.05 -0.04 2.99 2.92 3ix9A1 LYS 35 HE3 0.03 0.05 -0.03 -0.04 2.99 2.99 3ix9A1 GLU 36 H -0.05 0.55 -0.09 -0.55 8.60 8.46 3ix9A1 GLU 36 HA -0.03 0.00 0.39 -0.75 4.29 3.90 3ix9A1 GLU 36 HB2 0.03 -0.03 0.09 -0.04 2.09 2.15 3ix9A1 GLU 36 HB3 0.03 0.06 0.11 -0.04 1.99 2.15 3ix9A1 GLU 36 HG2 0.03 -0.01 0.02 -0.04 2.34 2.34 3ix9A1 GLU 36 HG3 0.06 -0.07 -0.03 -0.04 2.34 2.26 3ix9A1 THR 37 H -0.26 0.46 -0.26 -0.55 8.28 7.67 3ix9A1 THR 37 HA -0.12 0.02 0.37 -0.75 4.39 3.90 3ix9A1 THR 37 HB -0.56 0.08 0.06 -0.04 4.32 3.86 3ix9A1 THR 37 HG23 -0.33 -0.02 -0.16 -0.04 1.22 0.67 3ix9A1 THR 38 H -0.56 0.40 -0.12 -0.55 8.28 7.46 3ix9A1 THR 38 HA -0.83 0.15 0.66 -0.75 4.39 3.62 3ix9A1 THR 38 HB -0.34 -0.07 -0.04 -0.04 4.32 3.83 3ix9A1 THR 38 HG23 -0.97 -0.02 -0.09 -0.04 1.22 0.10 3ix9A1 LEU 39 H -0.15 0.41 -0.19 -0.55 8.37 7.89 3ix9A1 LEU 39 HA -0.03 0.05 0.43 -0.75 4.35 4.05 3ix9A1 LEU 39 HB2 -0.05 0.27 0.16 -0.04 1.64 1.99 3ix9A1 LEU 39 HB3 -0.01 -0.01 0.04 -0.04 1.64 1.62 3ix9A1 LEU 39 HG -0.01 -0.02 0.02 -0.04 1.64 1.59 3ix9A1 LEU 39 HD13 -0.00 0.00 0.03 -0.04 0.93 0.91 3ix9A1 LEU 39 HD23 0.00 -0.04 -0.04 -0.04 0.89 0.77 3ix9A1 ASN 40 H -0.01 0.80 0.43 -0.55 8.53 9.20 3ix9A1 ASN 40 HA -0.05 -0.09 0.32 -0.75 4.76 4.19 3ix9A1 ASN 40 HB2 -0.19 0.24 0.02 -0.04 2.88 2.90 3ix9A1 ASN 40 HB3 -0.15 -0.10 0.19 -0.04 2.79 2.70 3ix9A1 ASN 40 HD21 -0.01 -0.06 0.02 -0.04 7.03 6.93 3ix9A1 ASN 40 HD22 -0.03 -0.01 0.07 -0.04 7.74 7.73 3ix9A1 HIS 41 H 0.09 0.41 -0.14 -0.55 8.41 8.23 3ix9A1 HIS 41 HA 0.14 0.11 0.97 -0.75 4.63 5.09 3ix9A1 HIS 41 HB2 0.20 0.17 0.02 -0.04 3.26 3.62 3ix9A1 HIS 41 HB3 0.30 0.03 0.24 -0.04 3.20 3.73 3ix9A1 HIS 41 HD2 0.15 -0.29 0.23 -0.04 6.97 7.00 3ix9A1 HIS 41 HE1 0.09 -0.04 -0.03 -0.04 7.75 7.73 3ix9A1 ALA 42 H 0.36 0.39 0.27 -0.55 8.40 8.87 3ix9A1 ALA 42 HA 0.13 0.19 1.06 -0.75 4.34 4.96 3ix9A1 ALA 42 HB3 0.26 -0.00 0.06 -0.04 1.41 1.69 3ix9A1 ILE 43 H 0.00 0.66 0.41 -0.55 8.25 8.78 3ix9A1 ILE 43 HA 0.07 0.29 1.05 -0.75 4.18 4.84 3ix9A1 ILE 43 HB 0.10 -0.05 -0.00 -0.04 1.89 1.90 3ix9A1 ILE 43 HG12 0.04 0.10 -0.08 -0.04 1.49 1.51 3ix9A1 ILE 43 HG13 0.01 -0.15 0.07 -0.04 1.21 1.10 3ix9A1 ILE 43 HG23 0.04 0.02 -0.21 -0.04 0.93 0.73 3ix9A1 ILE 43 HD13 0.13 -0.01 -0.12 -0.04 0.88 0.84 3ix9A1 LEU 44 H -0.08 0.75 0.39 -0.55 8.37 8.88 3ix9A1 LEU 44 HA -0.20 0.33 1.13 -0.75 4.35 4.86 3ix9A1 LEU 44 HB2 -0.38 0.03 -0.08 -0.04 1.64 1.17 3ix9A1 LEU 44 HB3 -0.41 -0.04 0.11 -0.04 1.64 1.26 3ix9A1 LEU 44 HG -0.23 0.10 -0.09 -0.04 1.64 1.39 3ix9A1 LEU 44 HD13 -0.40 -0.01 -0.17 -0.04 0.93 0.31 3ix9A1 LEU 44 HD23 -0.44 -0.04 -0.23 -0.04 0.89 0.14 3ix9A1 MET 45 H -0.12 0.65 0.35 -0.55 8.47 8.80 3ix9A1 MET 45 HA -0.13 0.13 0.92 -0.75 4.52 4.69 3ix9A1 MET 45 HB2 -0.04 -0.07 0.01 -0.04 2.15 2.02 3ix9A1 MET 45 HB3 -0.01 0.04 -0.16 -0.04 2.03 1.86 3ix9A1 MET 45 HG2 -0.04 0.08 -0.03 -0.04 2.63 2.60 3ix9A1 MET 45 HG3 0.04 0.01 -0.25 -0.04 2.56 2.31 3ix9A1 MET 45 HE3 0.11 0.01 -0.13 -0.04 2.10 2.06 3ix9A1 GLY 46 H -0.11 0.37 0.29 -0.55 8.43 8.43 3ix9A1 GLY 46 HA2 -0.03 0.21 0.70 -0.51 4.01 4.37 3ix9A1 GLY 46 HA3 -0.05 -0.09 0.46 -0.51 4.01 3.83 3ix9A1 ARG 47 H -0.00 0.50 0.33 -0.55 8.46 8.73 3ix9A1 ARG 47 HA 0.10 0.11 0.36 -0.75 4.34 4.15 3ix9A1 ARG 47 HB2 0.02 0.14 0.14 -0.04 1.90 2.15 3ix9A1 ARG 47 HB3 0.02 -0.07 0.15 -0.04 1.80 1.86 3ix9A1 ARG 47 HG2 0.12 0.02 0.02 -0.04 1.67 1.79 3ix9A1 ARG 47 HG3 0.04 0.02 -0.00 -0.04 1.67 1.69 3ix9A1 ARG 47 HD2 0.05 -0.05 -0.39 -0.04 3.22 2.79 3ix9A1 ARG 47 HD3 0.05 0.06 -0.06 -0.04 3.22 3.22 3ix9A1 VAL 48 H 0.00 0.04 -0.19 -0.55 8.24 7.55 3ix9A1 VAL 48 HA 0.00 0.13 0.37 -0.75 4.13 3.88 3ix9A1 VAL 48 HB -0.03 -0.12 0.10 -0.04 2.12 2.03 3ix9A1 VAL 48 HG13 -0.03 0.03 -0.08 -0.04 0.97 0.85 3ix9A1 VAL 48 HG23 -0.01 0.01 0.06 -0.04 0.95 0.97 3ix9A1 THR 49 H -0.01 0.06 -0.18 -0.55 8.28 7.60 3ix9A1 THR 49 HA -0.04 0.10 0.36 -0.75 4.39 4.06 3ix9A1 THR 49 HB -0.02 0.10 0.02 -0.04 4.32 4.37 3ix9A1 THR 49 HG23 -0.03 0.04 -0.20 -0.04 1.22 0.98 3ix9A1 PHE 50 H 0.15 0.43 -0.25 -0.55 8.34 8.11 3ix9A1 PHE 50 HA -0.04 0.07 0.26 -0.75 4.62 4.15 3ix9A1 PHE 50 HB2 -0.04 0.04 -0.05 -0.04 3.15 3.06 3ix9A1 PHE 50 HB3 -0.03 0.09 0.08 -0.04 3.06 3.16 3ix9A1 PHE 50 HD2 -0.02 0.01 -0.10 -0.04 7.28 7.12 3ix9A1 PHE 50 HE2 -0.02 0.04 -0.20 -0.04 7.38 7.17 3ix9A1 PHE 50 HZ -0.01 0.04 -0.09 -0.04 7.32 7.22 3ix9A1 ASP 51 H 0.03 0.53 -0.19 -0.55 8.40 8.22 3ix9A1 ASP 51 HA -0.22 -0.00 0.41 -0.75 4.63 4.06 3ix9A1 ASP 51 HB2 -0.03 0.12 0.18 -0.04 2.71 2.94 3ix9A1 ASP 51 HB3 -0.06 -0.02 -0.00 -0.04 2.70 2.58 3ix9A1 GLY 52 H -0.06 0.43 -0.13 -0.55 8.43 8.13 3ix9A1 GLY 52 HA2 -0.08 0.00 0.45 -0.51 4.01 3.87 3ix9A1 GLY 52 HA3 -0.07 0.03 0.41 -0.51 4.01 3.87 3ix9A1 MET 53 H -0.13 0.36 -0.40 -0.55 8.47 7.75 3ix9A1 MET 53 HA -0.09 0.21 0.97 -0.75 4.52 4.86 3ix9A1 MET 53 HB2 -0.07 -0.03 0.19 -0.04 2.15 2.20 3ix9A1 MET 53 HB3 -0.07 -0.03 0.01 -0.04 2.03 1.89 3ix9A1 MET 53 HG2 -0.07 0.17 0.07 -0.04 2.63 2.75 3ix9A1 MET 53 HG3 -0.11 -0.08 -0.03 -0.04 2.56 2.31 3ix9A1 MET 53 HE3 0.01 0.03 -0.01 -0.04 2.10 2.09 3ix9A1 GLY 54 H -0.15 0.51 -0.33 -0.55 8.43 7.91 3ix9A1 GLY 54 HA2 -0.15 0.06 0.32 -0.51 4.01 3.72 3ix9A1 GLY 54 HA3 -0.12 0.03 0.39 -0.51 4.01 3.80 3ix9A1 ARG 55 H -0.49 0.50 -0.11 -0.55 8.46 7.82 3ix9A1 ARG 55 HA -1.79 0.00 0.14 -0.75 4.34 1.94 3ix9A1 ARG 55 HB2 -0.25 0.19 -0.03 -0.04 1.90 1.77 3ix9A1 ARG 55 HB3 -0.37 -0.10 0.09 -0.04 1.80 1.38 3ix9A1 ARG 55 HG2 -0.70 0.02 -0.19 -0.04 1.67 0.76 3ix9A1 ARG 55 HG3 -0.26 0.01 -0.26 -0.04 1.67 1.11 3ix9A1 ARG 55 HD2 -0.06 0.02 -0.08 -0.04 3.22 3.06 3ix9A1 ARG 55 HD3 0.04 -0.04 -0.07 -0.04 3.22 3.11 3ix9A1 ARG 56 H -0.19 0.27 -0.64 -0.55 8.46 7.34 3ix9A1 ARG 56 HA -0.03 0.00 0.38 -0.75 4.34 3.94 3ix9A1 ARG 56 HB2 -0.06 0.08 0.08 -0.04 1.90 1.97 3ix9A1 ARG 56 HB3 -0.04 0.00 0.12 -0.04 1.80 1.84 3ix9A1 ARG 56 HG2 0.02 -0.01 -0.39 -0.04 1.67 1.25 3ix9A1 ARG 56 HG3 -0.00 -0.02 -0.06 -0.04 1.67 1.55 3ix9A1 ARG 56 HD2 -0.02 0.03 -0.00 -0.04 3.22 3.18 3ix9A1 ARG 56 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.11 3ix9A1 LEU 57 H 0.05 0.13 0.18 -0.55 8.37 8.18 3ix9A1 LEU 57 HA 0.15 0.03 0.57 -0.75 4.35 4.35 3ix9A1 LEU 57 HB2 0.06 -0.04 0.16 -0.04 1.64 1.78 3ix9A1 LEU 57 HB3 0.08 0.08 0.02 -0.04 1.64 1.78 3ix9A1 LEU 57 HG 0.14 0.19 0.08 -0.04 1.64 2.00 3ix9A1 LEU 57 HD13 0.07 -0.04 0.07 -0.04 0.93 0.99 3ix9A1 LEU 57 HD23 0.18 -0.01 -0.11 -0.04 0.89 0.91 3ix9A1 LEU 58 H 0.10 0.10 0.09 -0.55 8.37 8.10 3ix9A1 LEU 58 HA 0.06 0.09 0.41 -0.75 4.35 4.15 3ix9A1 LEU 58 HB2 0.10 -0.04 -0.02 -0.04 1.64 1.63 3ix9A1 LEU 58 HB3 0.09 0.09 -0.03 -0.04 1.64 1.74 3ix9A1 LEU 58 HG 0.11 0.03 -0.02 -0.04 1.64 1.72 3ix9A1 LEU 58 HD13 0.23 -0.01 -0.08 -0.04 0.93 1.03 3ix9A1 LEU 58 HD23 0.07 -0.00 -0.10 -0.04 0.89 0.82 3ix9A1 PRO 59 HA 0.03 0.06 0.55 -0.51 4.44 4.57 3ix9A1 PRO 59 HB2 0.02 0.01 0.02 -0.04 2.28 2.29 3ix9A1 PRO 59 HB3 0.03 0.02 0.10 -0.04 2.02 2.13 3ix9A1 PRO 59 HG2 0.03 0.04 0.04 -0.04 2.03 2.10 3ix9A1 PRO 59 HG3 0.03 0.01 0.05 -0.04 2.03 2.09 3ix9A1 PRO 59 HD2 0.05 0.06 0.17 -0.04 3.68 3.92 3ix9A1 PRO 59 HD3 0.04 0.16 0.18 -0.04 3.65 3.99 3ix9A1 LYS 60 H 0.02 0.11 0.17 -0.55 8.42 8.17 3ix9A1 LYS 60 HA 0.02 0.01 0.35 -0.75 4.32 3.95 3ix9A1 LYS 60 HB2 0.01 0.18 -0.18 -0.04 1.87 1.84 3ix9A1 LYS 60 HB3 0.00 -0.03 0.22 -0.04 1.79 1.94 3ix9A1 LYS 60 HG2 0.01 0.02 0.05 -0.04 1.46 1.49 3ix9A1 LYS 60 HG3 0.02 -0.08 -0.09 -0.04 1.46 1.27 3ix9A1 LYS 60 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 3ix9A1 LYS 60 HD3 0.01 0.02 -0.07 -0.04 1.68 1.60 3ix9A1 LYS 60 HE2 -0.00 0.02 0.01 -0.04 2.99 2.98 3ix9A1 LYS 60 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 3ix9A1 ARG 61 H 0.03 0.24 -0.11 -0.55 8.46 8.07 3ix9A1 ARG 61 HA 0.04 0.23 0.73 -0.75 4.34 4.59 3ix9A1 ARG 61 HB2 0.04 0.10 -0.55 -0.04 1.90 1.45 3ix9A1 ARG 61 HB3 0.05 -0.08 -0.25 -0.04 1.80 1.47 3ix9A1 ARG 61 HG2 0.04 -0.13 -0.19 -0.04 1.67 1.35 3ix9A1 ARG 61 HG3 0.04 0.13 -0.08 -0.04 1.67 1.72 3ix9A1 ARG 61 HD2 -0.11 -0.11 -0.32 -0.04 3.22 2.64 3ix9A1 ARG 61 HD3 -0.02 0.16 -0.22 -0.04 3.22 3.10 3ix9A1 GLU 62 H 0.08 0.76 0.28 -0.55 8.60 9.17 3ix9A1 GLU 62 HA 0.05 0.13 0.87 -0.75 4.29 4.58 3ix9A1 GLU 62 HB2 0.12 0.01 -0.04 -0.04 2.09 2.14 3ix9A1 GLU 62 HB3 0.15 -0.02 0.09 -0.04 1.99 2.16 3ix9A1 GLU 62 HG2 0.01 -0.05 -0.21 -0.04 2.34 2.05 3ix9A1 GLU 62 HG3 0.08 0.03 -0.01 -0.04 2.34 2.40 3ix9A1 THR 63 H -0.01 0.24 0.16 -0.55 8.28 8.12 3ix9A1 THR 63 HA -0.05 0.20 0.94 -0.75 4.39 4.73 3ix9A1 THR 63 HB -0.06 -0.00 0.12 -0.04 4.32 4.34 3ix9A1 THR 63 HG23 -0.14 -0.02 -0.18 -0.04 1.22 0.84 3ix9A1 LEU 64 H -0.15 0.79 0.47 -0.55 8.37 8.94 3ix9A1 LEU 64 HA -0.08 0.15 0.97 -0.75 4.35 4.64 3ix9A1 LEU 64 HB2 -0.34 0.06 0.10 -0.04 1.64 1.43 3ix9A1 LEU 64 HB3 -0.39 -0.05 -0.05 -0.04 1.64 1.12 3ix9A1 LEU 64 HG -0.51 -0.00 -0.08 -0.04 1.64 1.00 3ix9A1 LEU 64 HD13 -0.37 0.05 -0.46 -0.04 0.93 0.12 3ix9A1 LEU 64 HD23 -1.26 -0.01 -0.16 -0.04 0.89 -0.58 3ix9A1 ILE 65 H -0.06 0.77 0.33 -0.55 8.25 8.75 3ix9A1 ILE 65 HA -0.16 0.31 1.19 -0.75 4.18 4.77 3ix9A1 ILE 65 HB -0.23 0.00 0.03 -0.04 1.89 1.65 3ix9A1 ILE 65 HG12 -0.50 0.00 -0.30 -0.04 1.49 0.66 3ix9A1 ILE 65 HG13 -0.97 -0.05 -0.15 -0.04 1.21 -0.00 3ix9A1 ILE 65 HG23 -0.13 -0.01 -0.22 -0.04 0.93 0.53 3ix9A1 ILE 65 HD13 -0.57 0.05 -0.22 -0.04 0.88 0.10 3ix9A1 LEU 66 H -0.06 0.42 0.24 -0.55 8.37 8.42 3ix9A1 LEU 66 HA 0.02 0.32 0.91 -0.75 4.35 4.85 3ix9A1 LEU 66 HB2 0.02 0.04 -0.10 -0.04 1.64 1.56 3ix9A1 LEU 66 HB3 0.01 -0.12 0.05 -0.04 1.64 1.53 3ix9A1 LEU 66 HG 0.04 -0.03 -0.31 -0.04 1.64 1.29 3ix9A1 LEU 66 HD13 0.08 0.06 -0.31 -0.04 0.93 0.71 3ix9A1 LEU 66 HD23 0.16 -0.02 -0.17 -0.04 0.89 0.82 3ix9A1 THR 67 H -0.05 0.84 0.36 -0.55 8.28 8.89 3ix9A1 THR 67 HA 0.01 -0.02 0.68 -0.75 4.39 4.31 3ix9A1 THR 67 HB -0.00 -0.02 -0.10 -0.04 4.32 4.16 3ix9A1 THR 67 HG23 -0.06 0.07 -0.17 -0.04 1.22 1.02 3ix9A1 ARG 68 H 0.05 0.07 0.17 -0.55 8.46 8.19 3ix9A1 ARG 68 HA 0.13 0.28 0.76 -0.75 4.34 4.75 3ix9A1 ARG 68 HB2 0.03 -0.05 0.06 -0.04 1.90 1.91 3ix9A1 ARG 68 HB3 0.03 0.04 0.14 -0.04 1.80 1.98 3ix9A1 ARG 68 HG2 0.04 0.14 -0.00 -0.04 1.67 1.81 3ix9A1 ARG 68 HG3 0.03 -0.12 -0.04 -0.04 1.67 1.50 3ix9A1 ARG 68 HD2 0.01 -0.03 0.02 -0.04 3.22 3.18 3ix9A1 ARG 68 HD3 0.01 0.04 0.03 -0.04 3.22 3.26 3ix9A1 ASN 69 H 0.07 -0.10 -0.08 -0.55 8.53 7.88 3ix9A1 ASN 69 HA 0.04 0.10 0.46 -0.75 4.76 4.60 3ix9A1 ASN 69 HB2 0.04 -0.07 0.11 -0.04 2.88 2.92 3ix9A1 ASN 69 HB3 0.06 0.05 0.06 -0.04 2.79 2.92 3ix9A1 ASN 69 HD21 0.02 0.03 0.01 -0.04 7.03 7.04 3ix9A1 ASN 69 HD22 0.02 -0.04 0.02 -0.04 7.74 7.71 3ix9A1 PRO 70 HA -0.16 0.09 0.29 -0.51 4.44 4.15 3ix9A1 PRO 70 HB2 -0.02 -0.04 0.02 -0.04 2.28 2.20 3ix9A1 PRO 70 HB3 -0.06 0.02 0.07 -0.04 2.02 2.01 3ix9A1 PRO 70 HG2 -0.02 -0.00 0.10 -0.04 2.03 2.06 3ix9A1 PRO 70 HG3 -0.04 0.09 0.13 -0.04 2.03 2.16 3ix9A1 PRO 70 HD2 0.01 0.02 0.21 -0.04 3.68 3.87 3ix9A1 PRO 70 HD3 0.01 0.21 0.33 -0.04 3.65 4.15 3ix9A1 GLU 71 H 0.04 -0.06 -0.52 -0.55 8.60 7.51 3ix9A1 GLU 71 HA 0.02 -0.07 0.36 -0.75 4.29 3.85 3ix9A1 GLU 71 HB2 0.03 0.17 0.05 -0.04 2.09 2.29 3ix9A1 GLU 71 HB3 0.03 -0.06 0.06 -0.04 1.99 1.97 3ix9A1 GLU 71 HG2 0.08 0.00 -0.17 -0.04 2.34 2.21 3ix9A1 GLU 71 HG3 0.05 0.03 -0.16 -0.04 2.34 2.22 3ix9A1 GLU 72 H 0.02 0.05 0.21 -0.55 8.60 8.33 3ix9A1 GLU 72 HA 0.12 0.16 0.52 -0.75 4.29 4.34 3ix9A1 GLU 72 HB2 0.00 -0.05 0.10 -0.04 2.09 2.10 3ix9A1 GLU 72 HB3 0.00 -0.00 0.10 -0.04 1.99 2.05 3ix9A1 GLU 72 HG2 -0.00 0.07 0.06 -0.04 2.34 2.43 3ix9A1 GLU 72 HG3 -0.01 -0.03 0.08 -0.04 2.34 2.35 3ix9A1 LYS 73 H 0.00 0.13 -0.09 -0.55 8.42 7.91 3ix9A1 LYS 73 HA -0.08 0.09 0.47 -0.75 4.32 4.04 3ix9A1 LYS 73 HB2 -0.05 0.04 0.12 -0.04 1.87 1.95 3ix9A1 LYS 73 HB3 -0.04 0.10 -0.13 -0.04 1.79 1.67 3ix9A1 LYS 73 HG2 -0.01 -0.14 -0.08 -0.04 1.46 1.19 3ix9A1 LYS 73 HG3 -0.01 0.11 -0.22 -0.04 1.46 1.30 3ix9A1 LYS 73 HD2 -0.02 0.06 -0.04 -0.04 1.69 1.65 3ix9A1 LYS 73 HD3 -0.01 -0.02 -0.08 -0.04 1.68 1.53 3ix9A1 LYS 73 HE2 -0.00 0.05 -0.04 -0.04 2.99 2.95 3ix9A1 LYS 73 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.90 3ix9A1 ILE 74 H -0.06 0.23 -0.00 -0.55 8.25 7.87 3ix9A1 ILE 74 HA 0.01 0.18 0.86 -0.75 4.18 4.47 3ix9A1 ILE 74 HB -0.08 -0.12 0.06 -0.04 1.89 1.71 3ix9A1 ILE 74 HG12 -0.00 0.07 -0.20 -0.04 1.49 1.31 3ix9A1 ILE 74 HG13 -0.07 -0.07 -0.62 -0.04 1.21 0.42 3ix9A1 ILE 74 HG23 0.14 0.01 -0.08 -0.04 0.93 0.97 3ix9A1 ILE 74 HD13 -0.10 -0.00 -0.16 -0.04 0.88 0.58 3ix9A1 ASP 75 H -0.01 0.05 0.03 -0.55 8.40 7.93 3ix9A1 ASP 75 HA 0.04 0.25 0.80 -0.75 4.63 4.97 3ix9A1 ASP 75 HB2 0.13 0.02 0.07 -0.04 2.71 2.89 3ix9A1 ASP 75 HB3 0.09 -0.10 0.21 -0.04 2.70 2.86 3ix9A1 GLY 76 H 0.05 0.19 0.08 -0.55 8.43 8.19 3ix9A1 GLY 76 HA2 0.01 0.17 0.64 -0.51 4.01 4.31 3ix9A1 GLY 76 HA3 0.02 0.03 0.41 -0.51 4.01 3.96 3ix9A1 VAL 77 H -0.04 0.38 -0.97 -0.55 8.24 7.06 3ix9A1 VAL 77 HA -0.07 0.27 0.86 -0.75 4.13 4.44 3ix9A1 VAL 77 HB -0.24 0.12 -0.07 -0.04 2.12 1.89 3ix9A1 VAL 77 HG13 -0.17 -0.03 -0.25 -0.04 0.97 0.48 3ix9A1 VAL 77 HG23 -0.23 -0.08 -0.20 -0.04 0.95 0.40 3ix9A1 ALA 78 H -0.12 0.53 0.33 -0.55 8.40 8.59 3ix9A1 ALA 78 HA -0.20 0.15 0.86 -0.75 4.34 4.40 3ix9A1 ALA 78 HB3 -0.18 0.01 0.07 -0.04 1.41 1.27 3ix9A1 THR 79 H -0.37 0.26 0.20 -0.55 8.28 7.82 3ix9A1 THR 79 HA -0.25 0.18 0.95 -0.75 4.39 4.50 3ix9A1 THR 79 HB -0.23 0.20 -0.07 -0.04 4.32 4.18 3ix9A1 THR 79 HG23 -0.37 0.03 -0.25 -0.04 1.22 0.60 3ix9A1 PHE 80 H -0.14 0.62 0.39 -0.55 8.34 8.66 3ix9A1 PHE 80 HA -0.18 0.15 0.87 -0.75 4.62 4.71 3ix9A1 PHE 80 HB2 -0.13 -0.01 -0.00 -0.04 3.15 2.96 3ix9A1 PHE 80 HB3 -0.06 -0.10 0.01 -0.04 3.06 2.87 3ix9A1 PHE 80 HD2 -0.13 -0.01 -0.23 -0.04 7.28 6.87 3ix9A1 PHE 80 HE2 -0.24 0.02 -0.10 -0.04 7.38 7.02 3ix9A1 PHE 80 HZ -1.07 0.03 -0.10 -0.04 7.32 6.14 3ix9A1 HIS 81 H 0.10 0.10 0.16 -0.55 8.41 8.23 3ix9A1 HIS 81 HA 0.04 0.52 1.17 -0.75 4.63 5.61 3ix9A1 HIS 81 HB2 0.02 -0.06 0.06 -0.04 3.26 3.24 3ix9A1 HIS 81 HB3 0.01 -0.01 0.15 -0.04 3.20 3.31 3ix9A1 HIS 81 HD2 -0.00 -0.04 -0.30 -0.04 6.97 6.58 3ix9A1 HIS 81 HE1 -0.06 0.03 -0.11 -0.04 7.75 7.56 3ix9A1 ASP 82 H 0.13 0.20 0.08 -0.55 8.40 8.27 3ix9A1 ASP 82 HA 0.04 0.14 0.36 -0.75 4.63 4.43 3ix9A1 ASP 82 HB2 0.02 -0.03 0.18 -0.04 2.71 2.84 3ix9A1 ASP 82 HB3 0.06 0.25 -0.07 -0.04 2.70 2.90 3ix9A1 VAL 83 H -0.05 0.22 0.12 -0.55 8.24 7.97 3ix9A1 VAL 83 HA -0.14 0.10 0.39 -0.75 4.13 3.72 3ix9A1 VAL 83 HB -0.18 -0.04 0.15 -0.04 2.12 2.01 3ix9A1 VAL 83 HG13 -0.71 0.05 -0.14 -0.04 0.97 0.13 3ix9A1 VAL 83 HG23 -0.30 0.02 0.03 -0.04 0.95 0.66 3ix9A1 GLN 84 H -0.07 0.13 -0.04 -0.55 8.47 7.95 3ix9A1 GLN 84 HA -0.10 0.11 0.33 -0.75 4.36 3.95 3ix9A1 GLN 84 HB2 -0.03 0.02 0.09 -0.04 2.15 2.19 3ix9A1 GLN 84 HB3 0.01 -0.01 -0.03 -0.04 2.02 1.96 3ix9A1 GLN 84 HG2 0.01 0.04 -0.03 -0.04 2.40 2.38 3ix9A1 GLN 84 HG3 0.02 0.01 -0.11 -0.04 2.39 2.27 3ix9A1 GLN 84 HE21 -0.04 0.07 -0.01 -0.04 6.97 6.95 3ix9A1 GLN 84 HE22 -0.02 -0.02 0.01 -0.04 7.69 7.61 3ix9A1 SER 85 H 0.07 0.06 -0.49 -0.55 8.46 7.55 3ix9A1 SER 85 HA 0.16 0.09 0.38 -0.75 4.49 4.36 3ix9A1 SER 85 HB2 0.16 -0.04 0.08 -0.04 3.95 4.11 3ix9A1 SER 85 HB3 0.24 0.07 0.12 -0.04 3.93 4.32 3ix9A1 VAL 86 H 0.07 0.34 -0.14 -0.55 8.24 7.95 3ix9A1 VAL 86 HA -0.44 0.05 0.37 -0.75 4.13 3.35 3ix9A1 VAL 86 HB 0.25 0.12 0.10 -0.04 2.12 2.55 3ix9A1 VAL 86 HG13 -0.32 -0.00 -0.17 -0.04 0.97 0.44 3ix9A1 VAL 86 HG23 -0.19 0.02 -0.03 -0.04 0.95 0.71 3ix9A1 LEU 87 H 0.05 0.38 -0.09 -0.55 8.37 8.17 3ix9A1 LEU 87 HA 0.18 0.06 0.35 -0.75 4.35 4.19 3ix9A1 LEU 87 HB2 -0.05 0.04 0.09 -0.04 1.64 1.69 3ix9A1 LEU 87 HB3 -0.01 0.04 0.00 -0.04 1.64 1.63 3ix9A1 LEU 87 HG -0.20 0.05 -0.06 -0.04 1.64 1.39 3ix9A1 LEU 87 HD13 -0.89 -0.01 -0.07 -0.04 0.93 -0.07 3ix9A1 LEU 87 HD23 -0.05 0.01 -0.04 -0.04 0.89 0.77 3ix9A1 ASP 88 H 0.12 0.49 -0.26 -0.55 8.40 8.20 3ix9A1 ASP 88 HA 0.08 0.05 0.42 -0.75 4.63 4.42 3ix9A1 ASP 88 HB2 0.15 0.09 0.14 -0.04 2.71 3.05 3ix9A1 ASP 88 HB3 0.10 -0.02 -0.02 -0.04 2.70 2.71 3ix9A1 TRP 89 H 0.35 0.46 -0.11 -0.55 7.97 8.13 3ix9A1 TRP 89 HA 0.10 0.01 0.41 -0.75 4.62 4.38 3ix9A1 TRP 89 HB2 0.32 -0.02 0.11 -0.04 3.23 3.60 3ix9A1 TRP 89 HB3 -0.03 0.11 0.17 -0.04 3.23 3.44 3ix9A1 TRP 89 HD1 0.23 -0.02 -0.02 -0.04 7.22 7.37 3ix9A1 TRP 89 HE1 0.13 -0.02 -0.06 -0.04 10.20 10.22 3ix9A1 TRP 89 HE3 0.03 0.08 -0.25 -0.04 7.59 7.41 3ix9A1 TRP 89 HZ2 0.08 -0.02 -0.09 -0.04 7.44 7.37 3ix9A1 TRP 89 HZ3 0.09 0.03 -0.14 -0.04 7.13 7.07 3ix9A1 TRP 89 HH2 0.07 -0.01 -0.08 -0.04 7.19 7.12 3ix9A1 TYR 90 H 0.49 0.60 -0.16 -0.55 8.29 8.67 3ix9A1 TYR 90 HA -0.04 -0.02 0.28 -0.75 4.56 4.04 3ix9A1 TYR 90 HB2 0.24 -0.09 0.02 -0.04 3.06 3.18 3ix9A1 TYR 90 HB3 0.11 0.11 0.15 -0.04 2.98 3.31 3ix9A1 TYR 90 HD2 0.08 0.00 -0.08 -0.04 7.15 7.12 3ix9A1 TYR 90 HE2 0.02 0.03 -0.09 -0.04 6.85 6.77 3ix9A1 SER 91 H 0.04 0.40 -0.26 -0.55 8.46 8.09 3ix9A1 SER 91 HA -0.36 0.06 0.44 -0.75 4.49 3.88 3ix9A1 SER 91 HB2 -0.03 0.07 0.11 -0.04 3.95 4.06 3ix9A1 SER 91 HB3 -0.07 -0.08 0.06 -0.04 3.93 3.80 3ix9A1 ALA 92 H -0.21 0.38 -0.32 -0.55 8.40 7.71 3ix9A1 ALA 92 HA -0.16 0.04 0.55 -0.75 4.34 4.02 3ix9A1 ALA 92 HB3 -0.16 -0.03 0.13 -0.04 1.41 1.31 3ix9A1 GLN 93 H -0.42 0.46 -0.45 -0.55 8.47 7.52 3ix9A1 GLN 93 HA -0.26 0.10 0.80 -0.75 4.36 4.25 3ix9A1 GLN 93 HB2 -0.36 -0.22 0.16 -0.04 2.15 1.68 3ix9A1 GLN 93 HB3 -0.60 0.02 -0.11 -0.04 2.02 1.29 3ix9A1 GLN 93 HG2 -1.99 -0.09 -0.11 -0.04 2.40 0.17 3ix9A1 GLN 93 HG3 -0.86 0.24 0.02 -0.04 2.39 1.74 3ix9A1 GLN 93 HE21 0.02 0.70 -0.07 -0.04 6.97 7.58 3ix9A1 GLN 93 HE22 -0.41 0.43 -0.03 -0.04 7.69 7.64 3ix9A1 GLU 94 H -0.15 0.03 0.16 -0.55 8.60 8.09 3ix9A1 GLU 94 HA -0.14 0.34 1.04 -0.75 4.29 4.78 3ix9A1 GLU 94 HB2 -0.07 -0.06 0.08 -0.04 2.09 2.00 3ix9A1 GLU 94 HB3 -0.03 -0.01 0.05 -0.04 1.99 1.96 3ix9A1 GLU 94 HG2 -0.04 -0.05 0.01 -0.04 2.34 2.22 3ix9A1 GLU 94 HG3 -0.06 0.04 0.08 -0.04 2.34 2.35 3ix9A1 LYS 95 H -0.05 -0.01 0.04 -0.55 8.42 7.86 3ix9A1 LYS 95 HA 0.17 0.13 0.73 -0.75 4.32 4.60 3ix9A1 LYS 95 HB2 0.15 -0.08 0.12 -0.04 1.87 2.02 3ix9A1 LYS 95 HB3 0.32 0.09 0.16 -0.04 1.79 2.32 3ix9A1 LYS 95 HG2 0.06 0.10 0.13 -0.04 1.46 1.72 3ix9A1 LYS 95 HG3 0.04 -0.12 0.01 -0.04 1.46 1.35 3ix9A1 LYS 95 HD2 0.08 -0.10 0.01 -0.04 1.69 1.63 3ix9A1 LYS 95 HD3 0.10 -0.01 0.03 -0.04 1.68 1.76 3ix9A1 LYS 95 HE2 0.00 -0.11 -0.00 -0.04 2.99 2.84 3ix9A1 LYS 95 HE3 -0.10 0.52 0.17 -0.04 2.99 3.53 3ix9A1 ASN 96 H 0.35 0.11 0.23 -0.55 8.53 8.67 3ix9A1 ASN 96 HA 0.12 0.07 0.63 -0.75 4.76 4.82 3ix9A1 ASN 96 HB2 -0.37 0.00 0.15 -0.04 2.88 2.63 3ix9A1 ASN 96 HB3 -0.51 0.05 0.03 -0.04 2.79 2.32 3ix9A1 ASN 96 HD21 -0.00 0.03 -0.01 -0.04 7.03 7.02 3ix9A1 ASN 96 HD22 -0.12 0.03 0.00 -0.04 7.74 7.62 3ix9A1 LEU 97 H -0.13 0.50 0.35 -0.55 8.37 8.55 3ix9A1 LEU 97 HA 0.07 0.20 1.00 -0.75 4.35 4.86 3ix9A1 LEU 97 HB2 0.20 0.07 -0.05 -0.04 1.64 1.82 3ix9A1 LEU 97 HB3 -0.39 -0.04 0.14 -0.04 1.64 1.32 3ix9A1 LEU 97 HG -0.22 -0.04 -0.45 -0.04 1.64 0.89 3ix9A1 LEU 97 HD13 -0.06 0.00 -0.20 -0.04 0.93 0.63 3ix9A1 LEU 97 HD23 -0.21 -0.02 -0.14 -0.04 0.89 0.48 3ix9A1 TYR 98 H 0.09 0.63 0.25 -0.55 8.29 8.71 3ix9A1 TYR 98 HA -0.01 0.33 1.08 -0.75 4.56 5.21 3ix9A1 TYR 98 HB2 -0.04 0.05 0.21 -0.04 3.06 3.24 3ix9A1 TYR 98 HB3 -0.01 -0.04 -0.06 -0.04 2.98 2.82 3ix9A1 TYR 98 HD2 -0.02 0.06 -0.10 -0.04 7.15 7.05 3ix9A1 TYR 98 HE2 -0.32 -0.02 -0.10 -0.04 6.85 6.37 3ix9A1 ILE 99 H 0.07 0.75 0.37 -0.55 8.25 8.89 3ix9A1 ILE 99 HA -0.15 0.06 0.74 -0.75 4.18 4.09 3ix9A1 ILE 99 HB 0.24 -0.05 0.21 -0.04 1.89 2.25 3ix9A1 ILE 99 HG12 -0.06 0.14 -0.09 -0.04 1.49 1.44 3ix9A1 ILE 99 HG13 0.01 0.01 -0.10 -0.04 1.21 1.09 3ix9A1 ILE 99 HG23 -0.01 -0.03 -0.13 -0.04 0.93 0.72 3ix9A1 ILE 99 HD13 -0.78 -0.01 -0.17 -0.04 0.88 -0.12 3ix9A1 VAL 100 H -0.00 0.59 0.34 -0.55 8.24 8.61 3ix9A1 VAL 100 HA 0.39 0.35 1.04 -0.75 4.13 5.17 3ix9A1 VAL 100 HB 0.38 -0.03 0.08 -0.04 2.12 2.52 3ix9A1 VAL 100 HG13 0.26 0.06 -0.21 -0.04 0.97 1.04 3ix9A1 VAL 100 HG23 0.09 0.02 -0.22 -0.04 0.95 0.80 3ix9A1 GLY 101 H -0.40 0.14 0.12 -0.55 8.43 7.75 3ix9A1 GLY 101 HA2 -1.03 0.04 0.31 -0.51 4.01 2.82 3ix9A1 GLY 101 HA3 -0.20 0.23 0.73 -0.51 4.01 4.25 3ix9A1 GLY 102 H -0.28 0.24 0.06 -0.55 8.43 7.90 3ix9A1 GLY 102 HA2 -0.12 0.07 0.43 -0.51 4.01 3.88 3ix9A1 GLY 102 HA3 -0.18 0.05 0.84 -0.51 4.01 4.21 3ix9A1 LYS 103 H -0.04 0.19 0.13 -0.55 8.42 8.15 3ix9A1 LYS 103 HA 0.08 0.15 0.46 -0.75 4.32 4.26 3ix9A1 LYS 103 HB2 0.00 0.04 0.10 -0.04 1.87 1.97 3ix9A1 LYS 103 HB3 -0.03 -0.08 0.14 -0.04 1.79 1.78 3ix9A1 LYS 103 HG2 -0.09 -0.04 -0.19 -0.04 1.46 1.09 3ix9A1 LYS 103 HG3 -0.10 0.23 0.12 -0.04 1.46 1.67 3ix9A1 LYS 103 HD2 0.01 -0.06 0.07 -0.04 1.69 1.67 3ix9A1 LYS 103 HD3 -0.03 -0.05 -0.01 -0.04 1.68 1.55 3ix9A1 LYS 103 HE2 -0.01 0.00 0.00 -0.04 2.99 2.94 3ix9A1 LYS 103 HE3 -0.06 -0.03 -0.03 -0.04 2.99 2.83 3ix9A1 GLN 104 H -0.06 0.04 -0.12 -0.55 8.47 7.79 3ix9A1 GLN 104 HA -0.06 0.15 0.42 -0.75 4.36 4.12 3ix9A1 GLN 104 HB2 -0.04 -0.10 0.07 -0.04 2.15 2.04 3ix9A1 GLN 104 HB3 -0.03 0.07 -0.03 -0.04 2.02 1.99 3ix9A1 GLN 104 HG2 -0.03 0.09 0.04 -0.04 2.40 2.45 3ix9A1 GLN 104 HG3 -0.04 -0.05 0.05 -0.04 2.39 2.31 3ix9A1 GLN 104 HE21 -0.02 0.03 0.03 -0.04 6.97 6.97 3ix9A1 GLN 104 HE22 -0.02 -0.00 0.03 -0.04 7.69 7.65 3ix9A1 ILE 105 H -0.12 0.05 -0.31 -0.55 8.25 7.32 3ix9A1 ILE 105 HA 0.08 0.07 0.43 -0.75 4.18 4.00 3ix9A1 ILE 105 HB -0.20 0.06 0.13 -0.04 1.89 1.85 3ix9A1 ILE 105 HG12 -0.07 -0.02 -0.15 -0.04 1.49 1.20 3ix9A1 ILE 105 HG13 0.09 0.06 -0.07 -0.04 1.21 1.24 3ix9A1 ILE 105 HG23 -0.21 0.02 -0.20 -0.04 0.93 0.50 3ix9A1 ILE 105 HD13 -0.01 -0.03 -0.04 -0.04 0.88 0.76 3ix9A1 PHE 106 H -0.16 0.45 -0.22 -0.55 8.34 7.86 3ix9A1 PHE 106 HA 0.02 0.06 0.32 -0.75 4.62 4.27 3ix9A1 PHE 106 HB2 -0.34 0.06 0.16 -0.04 3.15 2.99 3ix9A1 PHE 106 HB3 -0.43 0.04 -0.06 -0.04 3.06 2.57 3ix9A1 PHE 106 HD2 -0.02 -0.04 -0.13 -0.04 7.28 7.06 3ix9A1 PHE 106 HE2 0.20 0.13 -0.10 -0.04 7.38 7.57 3ix9A1 PHE 106 HZ 0.29 0.24 -0.09 -0.04 7.32 7.71 3ix9A1 GLN 107 H -0.05 0.46 -0.13 -0.55 8.47 8.20 3ix9A1 GLN 107 HA -0.21 0.06 0.38 -0.75 4.36 3.83 3ix9A1 GLN 107 HB2 -0.16 0.04 0.16 -0.04 2.15 2.15 3ix9A1 GLN 107 HB3 -0.09 0.03 0.14 -0.04 2.02 2.06 3ix9A1 GLN 107 HG2 -0.11 0.02 -0.10 -0.04 2.40 2.17 3ix9A1 GLN 107 HG3 -0.17 -0.00 0.04 -0.04 2.39 2.22 3ix9A1 GLN 107 HE21 -0.06 -0.03 -0.02 -0.04 6.97 6.82 3ix9A1 GLN 107 HE22 -0.07 0.02 -0.04 -0.04 7.69 7.56 3ix9A1 ALA 108 H -0.00 0.41 -0.25 -0.55 8.40 8.01 3ix9A1 ALA 108 HA -0.09 0.03 0.40 -0.75 4.34 3.92 3ix9A1 ALA 108 HB3 -0.08 -0.02 0.08 -0.04 1.41 1.35 3ix9A1 PHE 109 H 0.26 0.42 -0.26 -0.55 8.34 8.20 3ix9A1 PHE 109 HA 0.29 0.16 0.88 -0.75 4.62 5.20 3ix9A1 PHE 109 HB2 0.09 0.08 0.03 -0.04 3.15 3.31 3ix9A1 PHE 109 HB3 0.13 -0.03 0.04 -0.04 3.06 3.16 3ix9A1 PHE 109 HD2 -0.01 0.19 -0.03 -0.04 7.28 7.40 3ix9A1 PHE 109 HE2 -0.10 -0.05 -0.10 -0.04 7.38 7.09 3ix9A1 PHE 109 HZ -0.13 -0.05 -0.05 -0.04 7.32 7.05 3ix9A1 GLU 110 H -0.03 0.35 -0.26 -0.55 8.60 8.12 3ix9A1 GLU 110 HA -0.04 -0.01 0.33 -0.75 4.29 3.81 3ix9A1 GLU 110 HB2 -0.33 0.20 0.14 -0.04 2.09 2.06 3ix9A1 GLU 110 HB3 -0.80 -0.04 -0.07 -0.04 1.99 1.04 3ix9A1 GLU 110 HG2 -1.39 -0.08 -0.02 -0.04 2.34 0.81 3ix9A1 GLU 110 HG3 -0.28 0.10 -0.02 -0.04 2.34 2.11 3ix9A1 PRO 111 HA -0.08 0.09 0.45 -0.51 4.44 4.39 3ix9A1 PRO 111 HB2 -1.12 0.02 -0.04 -0.04 2.28 1.09 3ix9A1 PRO 111 HB3 -0.34 -0.00 0.09 -0.04 2.02 1.73 3ix9A1 PRO 111 HG2 -0.24 0.01 0.02 -0.04 2.03 1.78 3ix9A1 PRO 111 HG3 -0.20 0.01 0.00 -0.04 2.03 1.80 3ix9A1 PRO 111 HD2 -0.19 0.19 -0.22 -0.04 3.68 3.42 3ix9A1 PRO 111 HD3 -0.18 0.15 -0.01 -0.04 3.65 3.57 3ix9A1 TYR 112 H 0.04 0.44 -0.44 -0.55 8.29 7.78 3ix9A1 TYR 112 HA 0.11 0.19 0.80 -0.75 4.56 4.90 3ix9A1 TYR 112 HB2 0.15 0.03 0.01 -0.04 3.06 3.20 3ix9A1 TYR 112 HB3 0.09 -0.03 0.11 -0.04 2.98 3.11 3ix9A1 TYR 112 HD2 -0.00 0.05 -0.02 -0.04 7.15 7.14 3ix9A1 TYR 112 HE2 -0.10 0.06 -0.01 -0.04 6.85 6.76 3ix9A1 LEU 113 H 0.31 0.28 -0.17 -0.55 8.37 8.24 3ix9A1 LEU 113 HA 0.24 0.04 0.51 -0.75 4.35 4.39 3ix9A1 LEU 113 HB2 0.72 0.05 0.07 -0.04 1.64 2.44 3ix9A1 LEU 113 HB3 0.41 -0.01 0.00 -0.04 1.64 2.00 3ix9A1 LEU 113 HG 0.33 0.18 -0.00 -0.04 1.64 2.11 3ix9A1 LEU 113 HD13 0.51 -0.03 -0.05 -0.04 0.93 1.32 3ix9A1 LEU 113 HD23 0.26 -0.04 -0.21 -0.04 0.89 0.86 3ix9A1 ASP 114 H 0.16 0.74 0.51 -0.55 8.40 9.26 3ix9A1 ASP 114 HA 0.10 0.15 0.83 -0.75 4.63 4.95 3ix9A1 ASP 114 HB2 0.08 0.02 0.20 -0.04 2.71 2.97 3ix9A1 ASP 114 HB3 0.08 -0.00 0.12 -0.04 2.70 2.85 3ix9A1 GLU 115 H 0.21 0.29 0.37 -0.55 8.60 8.93 3ix9A1 GLU 115 HA 0.35 0.19 0.80 -0.75 4.29 4.88 3ix9A1 GLU 115 HB2 0.14 0.07 -0.01 -0.04 2.09 2.25 3ix9A1 GLU 115 HB3 0.11 -0.06 -0.08 -0.04 1.99 1.92 3ix9A1 GLU 115 HG2 0.11 -0.10 -0.38 -0.04 2.34 1.92 3ix9A1 GLU 115 HG3 0.13 0.18 0.09 -0.04 2.34 2.70 3ix9A1 VAL 116 H 0.06 0.70 0.41 -0.55 8.24 8.86 3ix9A1 VAL 116 HA 0.10 0.28 1.09 -0.75 4.13 4.84 3ix9A1 VAL 116 HB -0.11 -0.02 -0.01 -0.04 2.12 1.94 3ix9A1 VAL 116 HG13 -0.02 -0.01 -0.16 -0.04 0.97 0.74 3ix9A1 VAL 116 HG23 -0.27 -0.00 -0.04 -0.04 0.95 0.59 3ix9A1 ILE 117 H -0.14 0.72 0.31 -0.55 8.25 8.58 3ix9A1 ILE 117 HA -0.46 0.25 0.95 -0.75 4.18 4.16 3ix9A1 ILE 117 HB -0.11 -0.03 0.19 -0.04 1.89 1.89 3ix9A1 ILE 117 HG12 -0.31 0.01 -0.07 -0.04 1.49 1.08 3ix9A1 ILE 117 HG13 -0.02 -0.06 -0.43 -0.04 1.21 0.66 3ix9A1 ILE 117 HG23 -0.51 -0.01 -0.14 -0.04 0.93 0.22 3ix9A1 ILE 117 HD13 0.16 0.01 -0.12 -0.04 0.88 0.89 3ix9A1 VAL 118 H -0.53 0.61 0.21 -0.55 8.24 7.97 3ix9A1 VAL 118 HA -1.22 0.24 1.04 -0.75 4.13 3.44 3ix9A1 VAL 118 HB -0.67 -0.03 0.06 -0.04 2.12 1.43 3ix9A1 VAL 118 HG13 -1.51 0.00 -0.23 -0.04 0.97 -0.81 3ix9A1 VAL 118 HG23 -1.67 0.00 -0.17 -0.04 0.95 -0.93 3ix9A1 THR 119 H -0.63 0.67 0.47 -0.55 8.28 8.25 3ix9A1 THR 119 HA -0.27 0.22 0.95 -0.75 4.39 4.54 3ix9A1 THR 119 HB -0.34 -0.08 0.26 -0.04 4.32 4.12 3ix9A1 THR 119 HG23 -0.44 -0.03 -0.25 -0.04 1.22 0.47 3ix9A1 HIS 120 H -0.08 0.93 0.39 -0.55 8.41 9.10 3ix9A1 HIS 120 HA -0.21 0.22 0.84 -0.75 4.63 4.72 3ix9A1 HIS 120 HB2 -0.10 -0.07 0.23 -0.04 3.26 3.29 3ix9A1 HIS 120 HB3 -0.07 0.01 -0.02 -0.04 3.20 3.07 3ix9A1 HIS 120 HD2 -0.03 0.03 -0.08 -0.04 6.97 6.85 3ix9A1 HIS 120 HE1 -0.17 -0.01 -0.09 -0.04 7.75 7.43 3ix9A1 ILE 121 H -0.35 0.70 0.23 -0.55 8.25 8.28 3ix9A1 ILE 121 HA -0.28 0.09 0.60 -0.75 4.18 3.83 3ix9A1 ILE 121 HB -0.63 -0.03 0.03 -0.04 1.89 1.21 3ix9A1 ILE 121 HG12 -0.66 0.00 -0.16 -0.04 1.49 0.64 3ix9A1 ILE 121 HG13 -0.68 0.02 -0.14 -0.04 1.21 0.38 3ix9A1 ILE 121 HG23 -0.47 -0.00 -0.23 -0.04 0.93 0.18 3ix9A1 ILE 121 HD13 -2.01 -0.01 -0.22 -0.04 0.88 -1.40 3ix9A1 HIS 122 H -0.21 0.71 0.29 -0.55 8.41 8.65 3ix9A1 HIS 122 HA 0.00 0.06 0.61 -0.75 4.63 4.55 3ix9A1 HIS 122 HB2 0.10 -0.02 0.22 -0.04 3.26 3.52 3ix9A1 HIS 122 HB3 0.07 -0.02 0.12 -0.04 3.20 3.32 3ix9A1 HIS 122 HD2 0.33 -0.10 -0.22 -0.04 6.97 6.93 3ix9A1 HIS 122 HE1 0.06 -0.01 -0.06 -0.04 7.75 7.70 3ix9A1 ALA 123 H -0.07 0.51 0.25 -0.55 8.40 8.54 3ix9A1 ALA 123 HA -0.03 0.11 0.51 -0.75 4.34 4.18 3ix9A1 ALA 123 HB3 -0.52 0.04 -0.13 -0.04 1.41 0.76 3ix9A1 ARG 124 H -0.04 0.28 0.14 -0.55 8.46 8.29 3ix9A1 ARG 124 HA 0.01 0.04 1.05 -0.75 4.34 4.68 3ix9A1 ARG 124 HB2 0.03 0.03 0.16 -0.04 1.90 2.07 3ix9A1 ARG 124 HB3 0.05 0.06 0.04 -0.04 1.80 1.90 3ix9A1 ARG 124 HG2 0.04 -0.05 -0.00 -0.04 1.67 1.62 3ix9A1 ARG 124 HG3 0.03 -0.06 -0.26 -0.04 1.67 1.35 3ix9A1 ARG 124 HD2 0.04 0.02 -0.01 -0.04 3.22 3.23 3ix9A1 ARG 124 HD3 0.05 0.02 -0.03 -0.04 3.22 3.22 3ix9A1 VAL 125 H 0.04 0.11 0.14 -0.55 8.24 7.98 3ix9A1 VAL 125 HA 0.06 0.22 0.88 -0.75 4.13 4.53 3ix9A1 VAL 125 HB 0.11 0.06 0.10 -0.04 2.12 2.34 3ix9A1 VAL 125 HG13 0.03 0.02 -0.20 -0.04 0.97 0.78 3ix9A1 VAL 125 HG23 0.21 -0.01 -0.20 -0.04 0.95 0.91 3ix9A1 GLU 126 H 0.05 0.18 0.14 -0.55 8.60 8.42 3ix9A1 GLU 126 HA 0.04 0.11 0.76 -0.75 4.29 4.45 3ix9A1 GLU 126 HB2 0.04 0.01 0.08 -0.04 2.09 2.18 3ix9A1 GLU 126 HB3 0.02 -0.00 0.16 -0.04 1.99 2.12 3ix9A1 GLU 126 HG2 0.01 -0.02 -0.22 -0.04 2.34 2.07 3ix9A1 GLU 126 HG3 0.04 0.03 0.03 -0.04 2.34 2.40 3ix9A1 GLY 127 H -0.01 0.23 0.27 -0.55 8.43 8.37 3ix9A1 GLY 127 HA2 -0.10 0.22 0.98 -0.51 4.01 4.61 3ix9A1 GLY 127 HA3 -0.21 -0.05 0.38 -0.51 4.01 3.63 3ix9A1 ASP 128 H -0.10 0.47 0.45 -0.55 8.40 8.66 3ix9A1 ASP 128 HA 0.06 0.23 0.88 -0.75 4.63 5.05 3ix9A1 ASP 128 HB2 0.01 0.03 0.18 -0.04 2.71 2.89 3ix9A1 ASP 128 HB3 0.00 0.06 0.05 -0.04 2.70 2.78 3ix9A1 THR 129 H -0.18 0.25 0.24 -0.55 8.28 8.03 3ix9A1 THR 129 HA 0.05 0.22 0.88 -0.75 4.39 4.78 3ix9A1 THR 129 HB -0.06 -0.10 0.10 -0.04 4.32 4.22 3ix9A1 THR 129 HG23 0.00 0.02 -0.04 -0.04 1.22 1.16 3ix9A1 TYR 130 H 0.20 0.23 0.14 -0.55 8.29 8.30 3ix9A1 TYR 130 HA 0.09 0.22 0.97 -0.75 4.56 5.08 3ix9A1 TYR 130 HB2 0.01 -0.03 0.00 -0.04 3.06 3.00 3ix9A1 TYR 130 HB3 0.06 0.16 0.00 -0.04 2.98 3.16 3ix9A1 TYR 130 HD2 0.05 0.07 -0.22 -0.04 7.15 7.00 3ix9A1 TYR 130 HE2 0.04 0.03 -0.14 -0.04 6.85 6.75 3ix9A1 PHE 131 H 0.28 0.57 0.24 -0.55 8.34 8.87 3ix9A1 PHE 131 HA -0.13 0.01 0.42 -0.75 4.62 4.16 3ix9A1 PHE 131 HB2 -0.18 0.03 0.03 -0.04 3.15 2.99 3ix9A1 PHE 131 HB3 -0.06 -0.01 0.06 -0.04 3.06 3.01 3ix9A1 PHE 131 HD2 -0.74 -0.06 -0.24 -0.04 7.28 6.20 3ix9A1 PHE 131 HE2 -1.49 -0.03 -0.16 -0.04 7.38 5.66 3ix9A1 PHE 131 HZ -1.14 0.03 -0.13 -0.04 7.32 6.03 3ix9A1 PRO 132 HA -0.20 0.08 0.48 -0.51 4.44 4.29 3ix9A1 PRO 132 HB2 -0.31 0.02 0.10 -0.04 2.28 2.05 3ix9A1 PRO 132 HB3 -0.23 0.01 0.10 -0.04 2.02 1.85 3ix9A1 PRO 132 HG2 -0.92 0.03 0.08 -0.04 2.03 1.18 3ix9A1 PRO 132 HG3 -0.34 0.17 0.19 -0.04 2.03 2.01 3ix9A1 PRO 132 HD2 -1.39 0.04 0.19 -0.04 3.68 2.48 3ix9A1 PRO 132 HD3 -0.33 0.09 0.27 -0.04 3.65 3.63 3ix9A1 ALA 133 H -0.05 0.31 0.10 -0.55 8.40 8.22 3ix9A1 ALA 133 HA 0.13 0.10 0.57 -0.75 4.34 4.38 3ix9A1 ALA 133 HB3 0.18 0.02 0.10 -0.04 1.41 1.67 3ix9A1 GLU 134 H -0.13 0.41 -0.09 -0.55 8.60 8.24 3ix9A1 GLU 134 HA 0.01 0.19 0.72 -0.75 4.29 4.45 3ix9A1 GLU 134 HB2 -0.15 0.04 0.01 -0.04 2.09 1.95 3ix9A1 GLU 134 HB3 -0.07 0.01 0.15 -0.04 1.99 2.04 3ix9A1 GLU 134 HG2 -0.06 0.00 -0.04 -0.04 2.34 2.20 3ix9A1 GLU 134 HG3 -0.05 0.07 -0.16 -0.04 2.34 2.16 3ix9A1 PHE 135 H 0.20 0.07 -0.34 -0.55 8.34 7.72 3ix9A1 PHE 135 HA 0.07 0.20 0.68 -0.75 4.62 4.83 3ix9A1 PHE 135 HB2 0.09 -0.06 -0.00 -0.04 3.15 3.14 3ix9A1 PHE 135 HB3 0.08 -0.03 -0.26 -0.04 3.06 2.82 3ix9A1 PHE 135 HD2 0.12 -0.08 -0.05 -0.04 7.28 7.24 3ix9A1 PHE 135 HE2 0.16 0.05 -0.06 -0.04 7.38 7.49 3ix9A1 PHE 135 HZ 0.23 0.09 0.03 -0.04 7.32 7.62 3ix9A1 ASP 136 H 0.40 0.26 0.03 -0.55 8.40 8.54 3ix9A1 ASP 136 HA 0.14 0.12 0.60 -0.75 4.63 4.73 3ix9A1 ASP 136 HB2 0.13 0.08 0.08 -0.04 2.71 2.95 3ix9A1 ASP 136 HB3 0.16 0.04 0.20 -0.04 2.70 3.05 3ix9A1 LEU 137 H 0.13 0.40 -0.03 -0.55 8.37 8.33 3ix9A1 LEU 137 HA 0.06 0.05 0.22 -0.75 4.35 3.92 3ix9A1 LEU 137 HB2 0.07 -0.03 0.04 -0.04 1.64 1.69 3ix9A1 LEU 137 HB3 0.06 0.04 -0.03 -0.04 1.64 1.67 3ix9A1 LEU 137 HG 0.13 0.11 0.03 -0.04 1.64 1.87 3ix9A1 LEU 137 HD13 0.09 0.00 -0.02 -0.04 0.93 0.96 3ix9A1 LEU 137 HD23 0.06 -0.01 -0.07 -0.04 0.89 0.83 3ix9A1 SER 138 H 0.08 0.02 -0.41 -0.55 8.46 7.61 3ix9A1 SER 138 HA 0.05 0.08 0.34 -0.75 4.49 4.21 3ix9A1 SER 138 HB2 0.04 -0.01 0.06 -0.04 3.95 3.99 3ix9A1 SER 138 HB3 0.05 -0.07 -0.02 -0.04 3.93 3.85 3ix9A1 LEU 139 H 0.11 0.71 -0.46 -0.55 8.37 8.18 3ix9A1 LEU 139 HA -0.04 0.04 0.52 -0.75 4.35 4.11 3ix9A1 LEU 139 HB2 0.12 0.23 0.11 -0.04 1.64 2.06 3ix9A1 LEU 139 HB3 -0.22 0.00 -0.01 -0.04 1.64 1.36 3ix9A1 LEU 139 HG -0.04 0.02 0.03 -0.04 1.64 1.61 3ix9A1 LEU 139 HD13 0.04 -0.02 -0.08 -0.04 0.93 0.82 3ix9A1 LEU 139 HD23 0.12 -0.02 0.03 -0.04 0.89 0.98 3ix9A1 PHE 140 H 0.20 0.55 -0.11 -0.55 8.34 8.43 3ix9A1 PHE 140 HA -0.05 0.22 1.02 -0.75 4.62 5.06 3ix9A1 PHE 140 HB2 -0.12 -0.02 -0.04 -0.04 3.15 2.93 3ix9A1 PHE 140 HB3 -0.07 -0.06 -0.20 -0.04 3.06 2.69 3ix9A1 PHE 140 HD2 -0.20 -0.03 -0.46 -0.04 7.28 6.55 3ix9A1 PHE 140 HE2 -0.36 -0.03 -0.36 -0.04 7.38 6.58 3ix9A1 PHE 140 HZ -0.01 0.12 -0.21 -0.04 7.32 7.18 3ix9A1 GLU 141 H 0.11 0.78 0.32 -0.55 8.60 9.27 3ix9A1 GLU 141 HA 0.05 0.14 0.90 -0.75 4.29 4.63 3ix9A1 GLU 141 HB2 0.03 0.02 -0.01 -0.04 2.09 2.09 3ix9A1 GLU 141 HB3 0.02 0.02 -0.06 -0.04 1.99 1.93 3ix9A1 GLU 141 HG2 0.01 0.08 -0.04 -0.04 2.34 2.34 3ix9A1 GLU 141 HG3 0.04 -0.14 0.10 -0.04 2.34 2.30 3ix9A1 THR 142 H 0.04 0.15 0.09 -0.55 8.28 8.01 3ix9A1 THR 142 HA 0.06 0.13 0.67 -0.75 4.39 4.49 3ix9A1 THR 142 HB 0.02 -0.01 0.13 -0.04 4.32 4.42 3ix9A1 THR 142 HG23 0.04 -0.01 -0.19 -0.04 1.22 1.02 3ix9A1 VAL 143 H 0.09 0.57 0.51 -0.55 8.24 8.86 3ix9A1 VAL 143 HA 0.03 0.07 0.54 -0.75 4.13 4.02 3ix9A1 VAL 143 HB 0.03 -0.03 0.07 -0.04 2.12 2.15 3ix9A1 VAL 143 HG13 0.06 0.01 0.03 -0.04 0.97 1.03 3ix9A1 VAL 143 HG23 0.10 0.08 -0.01 -0.04 0.95 1.07 3ix9A1 SER 144 H 0.09 0.36 0.21 -0.55 8.46 8.58 3ix9A1 SER 144 HA 0.03 0.08 0.34 -0.75 4.49 4.19 3ix9A1 SER 144 HB2 0.00 -0.03 0.13 -0.04 3.95 4.00 3ix9A1 SER 144 HB3 -0.01 0.30 -0.04 -0.04 3.93 4.14 3ix9A1 SER 145 H 0.05 0.34 0.22 -0.55 8.46 8.51 3ix9A1 SER 145 HA 0.17 0.39 0.89 -0.75 4.49 5.18 3ix9A1 SER 145 HB2 0.09 0.00 -0.16 -0.04 3.95 3.84 3ix9A1 SER 145 HB3 0.07 -0.02 -0.12 -0.04 3.93 3.82 3ix9A1 LYS 146 H 0.16 0.47 0.33 -0.55 8.42 8.83 3ix9A1 LYS 146 HA 0.04 0.17 0.98 -0.75 4.32 4.75 3ix9A1 LYS 146 HB2 -0.15 0.07 0.01 -0.04 1.87 1.76 3ix9A1 LYS 146 HB3 -0.01 0.04 0.02 -0.04 1.79 1.80 3ix9A1 LYS 146 HG2 0.20 0.04 0.07 -0.04 1.46 1.73 3ix9A1 LYS 146 HG3 0.36 -0.08 0.02 -0.04 1.46 1.72 3ix9A1 LYS 146 HD2 0.04 0.01 -0.06 -0.04 1.69 1.63 3ix9A1 LYS 146 HD3 0.02 0.02 -0.04 -0.04 1.68 1.63 3ix9A1 LYS 146 HE2 0.19 0.02 -0.06 -0.04 2.99 3.11 3ix9A1 LYS 146 HE3 0.15 0.02 -0.07 -0.04 2.99 3.05 3ix9A1 PHE 147 H 0.07 0.17 0.20 -0.55 8.34 8.22 3ix9A1 PHE 147 HA 0.00 0.21 0.93 -0.75 4.62 5.01 3ix9A1 PHE 147 HB2 -0.03 0.00 0.01 -0.04 3.15 3.10 3ix9A1 PHE 147 HB3 -0.10 -0.00 0.10 -0.04 3.06 3.02 3ix9A1 PHE 147 HD2 0.03 -0.01 -0.14 -0.04 7.28 7.12 3ix9A1 PHE 147 HE2 0.11 -0.01 -0.09 -0.04 7.38 7.35 3ix9A1 PHE 147 HZ 0.03 -0.02 -0.02 -0.04 7.32 7.27 3ix9A1 TYR 148 H -0.83 0.62 0.32 -0.55 8.29 7.85 3ix9A1 TYR 148 HA -0.44 0.14 0.94 -0.75 4.56 4.45 3ix9A1 TYR 148 HB2 -2.03 -0.01 0.19 -0.04 3.06 1.17 3ix9A1 TYR 148 HB3 -0.81 0.02 0.01 -0.04 2.98 2.16 3ix9A1 TYR 148 HD2 -0.29 0.03 -0.12 -0.04 7.15 6.73 3ix9A1 TYR 148 HE2 -0.01 -0.01 -0.09 -0.04 6.85 6.70 3ix9A1 THR 149 H -0.29 0.15 0.07 -0.55 8.28 7.67 3ix9A1 THR 149 HA -0.36 -0.01 0.54 -0.75 4.39 3.81 3ix9A1 THR 149 HB 0.08 -0.02 0.09 -0.04 4.32 4.42 3ix9A1 THR 149 HG23 -0.05 0.00 0.03 -0.04 1.22 1.16 3ix9A1 LYS 150 H -0.05 0.01 0.13 -0.55 8.42 7.96 3ix9A1 LYS 150 HA -0.04 0.20 0.38 -0.75 4.32 4.10 3ix9A1 LYS 150 HB2 -0.01 0.12 -0.11 -0.04 1.87 1.83 3ix9A1 LYS 150 HB3 0.02 -0.14 -0.34 -0.04 1.79 1.28 3ix9A1 LYS 150 HG2 0.03 -0.11 0.05 -0.04 1.46 1.39 3ix9A1 LYS 150 HG3 0.01 -0.00 -0.24 -0.04 1.46 1.19 3ix9A1 LYS 150 HD2 0.02 0.09 -0.04 -0.04 1.69 1.72 3ix9A1 LYS 150 HD3 0.07 -0.05 -0.02 -0.04 1.68 1.64 3ix9A1 LYS 150 HE2 0.07 -0.06 0.03 -0.04 2.99 3.00 3ix9A1 LYS 150 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.97 3ix9A1 ASP 151 H -0.01 0.45 0.13 -0.55 8.40 8.42 3ix9A1 ASP 151 HA -0.00 0.18 0.51 -0.75 4.63 4.56 3ix9A1 ASP 151 HB2 0.00 -0.16 0.17 -0.04 2.71 2.68 3ix9A1 ASP 151 HB3 -0.01 0.17 -0.04 -0.04 2.70 2.79 3ix9A1 GLU 152 H 0.00 0.17 0.10 -0.55 8.60 8.32 3ix9A1 GLU 152 HA -0.00 0.11 0.34 -0.75 4.29 3.98 3ix9A1 GLU 152 HB2 0.01 0.03 0.13 -0.04 2.09 2.22 3ix9A1 GLU 152 HB3 0.01 -0.07 0.15 -0.04 1.99 2.04 3ix9A1 GLU 152 HG2 0.01 0.00 -0.03 -0.04 2.34 2.29 3ix9A1 GLU 152 HG3 0.02 0.04 -0.31 -0.04 2.34 2.05 3ix9A1 LYS 153 H 0.01 0.04 -0.13 -0.55 8.42 7.79 3ix9A1 LYS 153 HA 0.04 0.20 0.59 -0.75 4.32 4.40 3ix9A1 LYS 153 HB2 0.02 -0.03 0.01 -0.04 1.87 1.83 3ix9A1 LYS 153 HB3 0.05 0.01 0.11 -0.04 1.79 1.92 3ix9A1 LYS 153 HG2 0.04 0.06 -0.02 -0.04 1.46 1.50 3ix9A1 LYS 153 HG3 0.03 -0.08 0.02 -0.04 1.46 1.39 3ix9A1 LYS 153 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.66 3ix9A1 LYS 153 HD3 0.05 0.03 0.00 -0.04 1.68 1.72 3ix9A1 LYS 153 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.96 3ix9A1 LYS 153 HE3 0.03 0.03 -0.01 -0.04 2.99 3.00 3ix9A1 ASN 154 H 0.00 0.12 -0.48 -0.55 8.53 7.62 3ix9A1 ASN 154 HA -0.01 0.21 0.89 -0.75 4.76 5.10 3ix9A1 ASN 154 HB2 0.04 -0.02 0.16 -0.04 2.88 3.02 3ix9A1 ASN 154 HB3 0.12 0.07 0.12 -0.04 2.79 3.06 3ix9A1 ASN 154 HD21 0.03 -0.00 -0.11 -0.04 7.03 6.91 3ix9A1 ASN 154 HD22 0.03 0.02 -0.09 -0.04 7.74 7.66 3ix9A1 PRO 155 HA -0.11 0.10 0.38 -0.51 4.44 4.30 3ix9A1 PRO 155 HB2 -0.49 -0.02 0.04 -0.04 2.28 1.78 3ix9A1 PRO 155 HB3 -0.17 0.07 0.11 -0.04 2.02 1.99 3ix9A1 PRO 155 HG2 -0.53 -0.04 -0.01 -0.04 2.03 1.41 3ix9A1 PRO 155 HG3 -0.18 0.04 0.05 -0.04 2.03 1.90 3ix9A1 PRO 155 HD2 -0.05 0.18 0.19 -0.04 3.68 3.96 3ix9A1 PRO 155 HD3 -0.05 0.23 -0.17 -0.04 3.65 3.62 3ix9A1 TYR 156 H -0.01 0.10 -0.47 -0.55 8.29 7.36 3ix9A1 TYR 156 HA 0.04 0.21 1.00 -0.75 4.56 5.05 3ix9A1 TYR 156 HB2 -0.04 -0.08 -0.10 -0.04 3.06 2.80 3ix9A1 TYR 156 HB3 -0.01 0.09 -0.11 -0.04 2.98 2.91 3ix9A1 TYR 156 HD2 0.01 0.02 -0.07 -0.04 7.15 7.08 3ix9A1 TYR 156 HE2 0.12 -0.01 -0.03 -0.04 6.85 6.89 3ix9A1 ASP 157 H 0.18 0.16 0.20 -0.55 8.40 8.39 3ix9A1 ASP 157 HA -0.18 0.24 0.66 -0.75 4.63 4.60 3ix9A1 ASP 157 HB2 0.35 -0.01 0.15 -0.04 2.71 3.16 3ix9A1 ASP 157 HB3 -0.04 0.03 0.09 -0.04 2.70 2.74 3ix9A1 PHE 158 H -0.67 0.48 0.34 -0.55 8.34 7.93 3ix9A1 PHE 158 HA -0.54 0.23 0.68 -0.75 4.62 4.24 3ix9A1 PHE 158 HB2 -0.35 -0.02 -0.20 -0.04 3.15 2.54 3ix9A1 PHE 158 HB3 -0.31 0.02 -0.23 -0.04 3.06 2.50 3ix9A1 PHE 158 HD2 -0.27 0.11 -0.32 -0.04 7.28 6.76 3ix9A1 PHE 158 HE2 -0.67 -0.01 -0.14 -0.04 7.38 6.52 3ix9A1 PHE 158 HZ -0.53 -0.02 -0.29 -0.04 7.32 6.44 3ix9A1 THR 159 H -0.10 0.50 0.27 -0.55 8.28 8.41 3ix9A1 THR 159 HA 0.18 0.31 1.08 -0.75 4.39 5.20 3ix9A1 THR 159 HB 0.19 -0.02 0.11 -0.04 4.32 4.56 3ix9A1 THR 159 HG23 0.15 0.01 -0.29 -0.04 1.22 1.04 3ix9A1 ILE 160 H 0.18 0.60 0.30 -0.55 8.25 8.79 3ix9A1 ILE 160 HA -0.12 0.21 0.96 -0.75 4.18 4.47 3ix9A1 ILE 160 HB 0.12 -0.04 0.15 -0.04 1.89 2.08 3ix9A1 ILE 160 HG12 -0.34 -0.00 -0.14 -0.04 1.49 0.96 3ix9A1 ILE 160 HG13 -0.01 -0.04 -0.20 -0.04 1.21 0.92 3ix9A1 ILE 160 HG23 -0.42 0.01 -0.25 -0.04 0.93 0.23 3ix9A1 ILE 160 HD13 -0.79 0.01 -0.09 -0.04 0.88 -0.04 3ix9A1 GLN 161 H -0.14 0.78 0.30 -0.55 8.47 8.86 3ix9A1 GLN 161 HA 0.10 0.22 1.22 -0.75 4.36 5.14 3ix9A1 GLN 161 HB2 -0.01 -0.03 0.11 -0.04 2.15 2.18 3ix9A1 GLN 161 HB3 0.02 0.03 -0.04 -0.04 2.02 1.98 3ix9A1 GLN 161 HG2 0.08 -0.08 -0.41 -0.04 2.40 1.95 3ix9A1 GLN 161 HG3 0.26 0.06 -0.11 -0.04 2.39 2.55 3ix9A1 GLN 161 HE21 -0.21 0.00 -0.08 -0.04 6.97 6.63 3ix9A1 GLN 161 HE22 -0.47 -0.01 -0.09 -0.04 7.69 7.09 3ix9A1 TYR 162 H 0.28 0.86 0.44 -0.55 8.29 9.32 3ix9A1 TYR 162 HA -0.02 0.24 1.02 -0.75 4.56 5.05 3ix9A1 TYR 162 HB2 0.02 -0.05 0.22 -0.04 3.06 3.21 3ix9A1 TYR 162 HB3 0.03 0.04 0.04 -0.04 2.98 3.05 3ix9A1 TYR 162 HD2 0.03 0.06 -0.08 -0.04 7.15 7.12 3ix9A1 TYR 162 HE2 0.05 0.01 -0.11 -0.04 6.85 6.76 3ix9A1 ARG 163 H 0.01 0.76 0.41 -0.55 8.46 9.09 3ix9A1 ARG 163 HA 0.10 0.19 1.16 -0.75 4.34 5.04 3ix9A1 ARG 163 HB2 -0.04 -0.05 0.00 -0.04 1.90 1.77 3ix9A1 ARG 163 HB3 0.08 0.01 -0.24 -0.04 1.80 1.61 3ix9A1 ARG 163 HG2 -0.01 -0.10 -0.79 -0.04 1.67 0.73 3ix9A1 ARG 163 HG3 -0.12 0.01 -0.18 -0.04 1.67 1.34 3ix9A1 ARG 163 HD2 0.02 -0.04 -0.21 -0.04 3.22 2.95 3ix9A1 ARG 163 HD3 -0.01 -0.02 -0.18 -0.04 3.22 2.97 3ix9A1 LYS 164 H 0.13 0.55 0.37 -0.55 8.42 8.92 3ix9A1 LYS 164 HA 0.21 0.24 1.13 -0.75 4.32 5.14 3ix9A1 LYS 164 HB2 0.06 -0.04 0.09 -0.04 1.87 1.94 3ix9A1 LYS 164 HB3 0.04 0.16 0.10 -0.04 1.79 2.05 3ix9A1 LYS 164 HG2 0.10 0.07 -0.02 -0.04 1.46 1.58 3ix9A1 LYS 164 HG3 0.11 -0.15 -0.19 -0.04 1.46 1.19 3ix9A1 LYS 164 HD2 0.05 -0.03 -0.01 -0.04 1.69 1.65 3ix9A1 LYS 164 HD3 0.05 0.07 -0.01 -0.04 1.68 1.75 3ix9A1 LYS 164 HE2 0.06 0.05 -0.04 -0.04 2.99 3.02 3ix9A1 LYS 164 HE3 0.09 -0.06 -0.07 -0.04 2.99 2.91 3ix9A1 ARG 165 H -0.06 0.59 0.32 -0.55 8.46 8.76 3ix9A1 ARG 165 HA -0.93 0.06 0.63 -0.75 4.34 3.35 3ix9A1 ARG 165 HB2 -0.58 0.02 0.13 -0.04 1.90 1.43 3ix9A1 ARG 165 HB3 -0.21 -0.03 0.27 -0.04 1.80 1.79 3ix9A1 ARG 165 HG2 -0.30 0.16 -0.01 -0.04 1.67 1.48 3ix9A1 ARG 165 HG3 -0.74 -0.07 0.03 -0.04 1.67 0.85 3ix9A1 ARG 165 HD2 -0.11 -0.03 0.06 -0.04 3.22 3.09 3ix9A1 ARG 165 HD3 -0.13 -0.09 0.03 -0.04 3.22 2.99 3ix9A1 LYS 166 H -0.23 0.55 0.37 -0.55 8.42 8.56 3ix9A1 LYS 166 HA -0.06 0.10 0.49 -0.75 4.32 4.09 3ix9A1 LYS 166 HB2 -0.04 -0.21 0.14 -0.04 1.87 1.72 3ix9A1 LYS 166 HB3 -0.04 -0.02 0.00 -0.04 1.79 1.69 3ix9A1 LYS 166 HG2 -0.12 0.39 0.08 -0.04 1.46 1.76 3ix9A1 LYS 166 HG3 -0.05 -0.10 -0.09 -0.04 1.46 1.17 3ix9A1 LYS 166 HD2 -0.02 -0.10 -0.59 -0.04 1.69 0.95 3ix9A1 LYS 166 HD3 -0.02 0.31 -0.23 -0.04 1.68 1.70 3ix9A1 LYS 166 HE2 -0.01 -0.09 -0.02 -0.04 2.99 2.83 3ix9A1 LYS 166 HE3 -0.01 -0.10 -0.07 -0.04 2.99 2.78 3ix9A1 GLU 167 H -0.03 0.08 0.05 -0.55 8.60 8.15 3ix9A1 GLU 167 HA -0.02 -0.00 0.20 -0.75 4.29 3.71 3ix9A1 GLU 167 HB2 -0.04 0.16 0.06 -0.04 2.09 2.23 3ix9A1 GLU 167 HB3 -0.02 -0.04 0.05 -0.04 1.99 1.93 3ix9A1 GLU 167 HG2 -0.05 -0.07 -0.55 -0.04 2.34 1.63 3ix9A1 GLU 167 HG3 -0.03 0.02 -0.12 -0.04 2.34 2.16