============================================================================= 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 -8.995 -20.932 -25.141 -99.200 -91.000 TRP6 8 1.020 -8.936 -23.299 -25.028 -99.200 -91.000 TRP 24 1.040 -12.415 -10.578 -27.161 -99.200 -91.000 TRP6 24 1.020 -10.385 -11.760 -26.831 -99.200 -91.000 TYR 25 0.840 -19.258 -5.789 -25.806 -99.200 -91.000 HIS 32 0.900 -19.750 -20.555 -27.747 -99.200 -91.000 PHE 33 1.000 -18.895 -18.050 -20.592 -99.200 -91.000 HIS 40 0.900 -24.769 -27.673 -18.081 -99.200 -91.000 PHE 49 1.000 -16.892 -13.109 -8.746 -99.200 -91.000 PHE 79 1.000 -15.411 -25.345 -5.064 -99.200 -91.000 HIS 80 0.900 -10.390 -21.249 -0.018 -99.200 -91.000 TRP 88 1.040 -19.239 -28.605 -6.226 -99.200 -91.000 TRP6 88 1.020 -19.648 -28.433 -8.558 -99.200 -91.000 TYR 89 0.840 -16.930 -33.417 -12.902 -99.200 -91.000 TYR 97 0.840 -19.727 -26.247 -19.818 -99.200 -91.000 PHE 105 1.000 -8.938 -21.121 -19.709 -99.200 -91.000 PHE 108 1.000 -9.669 -26.955 -12.187 -99.200 -91.000 TYR 111 0.840 -6.983 -32.847 -12.765 -99.200 -91.000 HIS 119 0.900 -9.124 -21.495 -32.737 -99.200 -91.000 HIS 121 0.900 -11.074 -16.377 -38.149 -99.200 -91.000 TYR 129 0.840 0.096 -13.539 -25.862 -99.200 -91.000 PHE 130 1.000 -5.525 -22.324 -23.726 -99.200 -91.000 PHE 134 1.000 -4.805 -27.213 -22.745 -99.200 -91.000 PHE 139 1.000 -8.152 -31.818 -25.183 -99.200 -91.000 PHE 146 1.000 -16.045 -17.181 -40.701 -99.200 -91.000 TYR 147 0.840 -20.780 -18.337 -34.322 -99.200 -91.000 TYR 155 0.840 -11.610 -7.525 -33.584 -99.200 -91.000 PHE 157 1.000 -17.514 -15.187 -32.830 -99.200 -91.000 TYR 161 0.840 -19.041 -26.739 -29.425 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ix9B1 THR 2 HA 0.03 -0.06 0.18 -0.75 4.39 3.79 3ix9B1 LYS 3 H 0.01 0.11 0.11 -0.55 8.42 8.09 3ix9B1 LYS 3 HA 0.04 0.02 0.50 -0.75 4.32 4.13 3ix9B1 LYS 3 HB2 -0.05 0.02 0.16 -0.04 1.87 1.96 3ix9B1 LYS 3 HB3 -0.04 -0.08 0.12 -0.04 1.79 1.76 3ix9B1 LYS 3 HG2 0.09 -0.14 -0.18 -0.04 1.46 1.18 3ix9B1 LYS 3 HG3 0.02 0.14 -0.12 -0.04 1.46 1.46 3ix9B1 LYS 3 HD2 -0.68 0.05 -0.14 -0.04 1.69 0.87 3ix9B1 LYS 3 HD3 -0.26 -0.06 0.12 -0.04 1.68 1.43 3ix9B1 LYS 3 HE2 -0.26 -0.12 0.05 -0.04 2.99 2.62 3ix9B1 LYS 3 HE3 -0.78 -0.15 -0.08 -0.04 2.99 1.94 3ix9B1 LYS 4 H 0.09 0.17 0.29 -0.55 8.42 8.42 3ix9B1 LYS 4 HA 0.18 0.13 0.56 -0.75 4.32 4.44 3ix9B1 LYS 4 HB2 0.05 -0.09 0.06 -0.04 1.87 1.85 3ix9B1 LYS 4 HB3 0.07 0.18 -0.18 -0.04 1.79 1.82 3ix9B1 LYS 4 HG2 -0.01 0.03 -0.03 -0.04 1.46 1.41 3ix9B1 LYS 4 HG3 -0.06 -0.08 -0.25 -0.04 1.46 1.03 3ix9B1 LYS 4 HD2 0.05 -0.06 -0.15 -0.04 1.69 1.50 3ix9B1 LYS 4 HD3 0.05 0.10 -0.15 -0.04 1.68 1.63 3ix9B1 LYS 4 HE2 0.03 0.06 -0.05 -0.04 2.99 2.99 3ix9B1 LYS 4 HE3 0.04 -0.07 -0.12 -0.04 2.99 2.81 3ix9B1 ILE 5 H -0.01 0.20 0.26 -0.55 8.25 8.15 3ix9B1 ILE 5 HA -0.25 0.30 1.06 -0.75 4.18 4.54 3ix9B1 ILE 5 HB -0.06 0.13 0.29 -0.04 1.89 2.21 3ix9B1 ILE 5 HG12 -0.95 0.01 -0.02 -0.04 1.49 0.48 3ix9B1 ILE 5 HG13 -0.77 -0.03 -0.06 -0.04 1.21 0.30 3ix9B1 ILE 5 HG23 -0.10 -0.03 -0.15 -0.04 0.93 0.61 3ix9B1 ILE 5 HD13 -0.33 0.02 -0.01 -0.04 0.88 0.52 3ix9B1 VAL 6 H -0.27 0.75 0.39 -0.55 8.24 8.56 3ix9B1 VAL 6 HA 0.04 0.23 1.11 -0.75 4.13 4.75 3ix9B1 VAL 6 HB -0.38 -0.02 -0.01 -0.04 2.12 1.66 3ix9B1 VAL 6 HG13 0.12 0.00 -0.33 -0.04 0.97 0.72 3ix9B1 VAL 6 HG23 -0.17 0.02 -0.30 -0.04 0.95 0.46 3ix9B1 ALA 7 H 0.15 0.59 0.41 -0.55 8.40 9.00 3ix9B1 ALA 7 HA 0.30 0.14 0.96 -0.75 4.34 4.98 3ix9B1 ALA 7 HB3 0.33 -0.02 0.07 -0.04 1.41 1.76 3ix9B1 ILE 8 H 0.48 0.65 0.31 -0.55 8.25 9.15 3ix9B1 ILE 8 HA -0.00 0.24 1.00 -0.75 4.18 4.67 3ix9B1 ILE 8 HB 0.11 0.01 -0.13 -0.04 1.89 1.83 3ix9B1 ILE 8 HG12 0.23 -0.08 -0.24 -0.04 1.49 1.36 3ix9B1 ILE 8 HG13 -0.01 0.21 0.12 -0.04 1.21 1.48 3ix9B1 ILE 8 HG23 0.23 0.01 -0.04 -0.04 0.93 1.08 3ix9B1 ILE 8 HD13 -0.13 -0.02 -0.09 -0.04 0.88 0.60 3ix9B1 TRP 9 H -0.37 0.52 0.36 -0.55 7.97 7.94 3ix9B1 TRP 9 HA 0.15 0.15 0.60 -0.75 4.62 4.77 3ix9B1 TRP 9 HB2 0.05 -0.04 0.11 -0.04 3.23 3.32 3ix9B1 TRP 9 HB3 -0.35 0.05 -0.29 -0.04 3.23 2.60 3ix9B1 TRP 9 HD1 -0.18 0.10 -0.45 -0.04 7.22 6.65 3ix9B1 TRP 9 HE1 -0.79 0.01 -0.19 -0.04 10.20 9.19 3ix9B1 TRP 9 HE3 -0.44 -0.05 -0.46 -0.04 7.59 6.60 3ix9B1 TRP 9 HZ2 -1.12 0.02 -0.14 -0.04 7.44 6.16 3ix9B1 TRP 9 HZ3 -0.43 0.04 -0.17 -0.04 7.13 6.53 3ix9B1 TRP 9 HH2 -0.70 0.04 -0.15 -0.04 7.19 6.33 3ix9B1 ALA 10 H 0.35 0.24 0.23 -0.55 8.40 8.68 3ix9B1 ALA 10 HA -0.31 0.19 1.04 -0.75 4.34 4.50 3ix9B1 ALA 10 HB3 -0.03 -0.00 0.01 -0.04 1.41 1.35 3ix9B1 GLN 11 H -0.27 0.70 0.39 -0.55 8.47 8.74 3ix9B1 GLN 11 HA 0.21 0.33 0.88 -0.75 4.36 5.03 3ix9B1 GLN 11 HB2 0.14 -0.17 -0.08 -0.04 2.15 2.00 3ix9B1 GLN 11 HB3 0.33 -0.03 -0.25 -0.04 2.02 2.03 3ix9B1 GLN 11 HG2 -0.16 0.01 -0.06 -0.04 2.40 2.15 3ix9B1 GLN 11 HG3 -0.03 0.07 -0.08 -0.04 2.39 2.31 3ix9B1 GLN 11 HE21 0.15 0.01 -0.10 -0.04 6.97 6.99 3ix9B1 GLN 11 HE22 0.14 0.12 -0.09 -0.04 7.69 7.82 3ix9B1 ASP 12 H 0.04 0.34 0.25 -0.55 8.40 8.49 3ix9B1 ASP 12 HA -0.23 0.23 0.79 -0.75 4.63 4.66 3ix9B1 ASP 12 HB2 -0.13 0.16 0.16 -0.04 2.71 2.86 3ix9B1 ASP 12 HB3 0.02 0.06 0.11 -0.04 2.70 2.85 3ix9B1 GLU 13 H -0.05 0.60 0.43 -0.55 8.60 9.03 3ix9B1 GLU 13 HA 0.01 0.11 0.44 -0.75 4.29 4.09 3ix9B1 GLU 13 HB2 -0.02 0.01 0.15 -0.04 2.09 2.20 3ix9B1 GLU 13 HB3 -0.01 0.00 0.03 -0.04 1.99 1.98 3ix9B1 GLU 13 HG2 -0.07 0.00 0.05 -0.04 2.34 2.28 3ix9B1 GLU 13 HG3 -0.04 0.10 0.22 -0.04 2.34 2.58 3ix9B1 GLU 14 H 0.05 -0.04 -0.21 -0.55 8.60 7.86 3ix9B1 GLU 14 HA 0.11 0.30 0.85 -0.75 4.29 4.79 3ix9B1 GLU 14 HB2 0.16 -0.08 0.06 -0.04 2.09 2.19 3ix9B1 GLU 14 HB3 0.24 0.05 0.15 -0.04 1.99 2.38 3ix9B1 GLU 14 HG2 0.06 -0.07 -0.02 -0.04 2.34 2.27 3ix9B1 GLU 14 HG3 0.10 0.03 0.01 -0.04 2.34 2.44 3ix9B1 GLY 15 H 0.10 0.42 -0.28 -0.55 8.43 8.13 3ix9B1 GLY 15 HA2 0.18 0.09 0.25 -0.51 4.01 4.01 3ix9B1 GLY 15 HA3 0.28 0.22 0.71 -0.51 4.01 4.70 3ix9B1 VAL 16 H -0.04 -0.04 -0.06 -0.55 8.24 7.56 3ix9B1 VAL 16 HA -0.69 0.12 0.53 -0.75 4.13 3.34 3ix9B1 VAL 16 HB 0.01 -0.12 0.10 -0.04 2.12 2.07 3ix9B1 VAL 16 HG13 -0.11 0.02 -0.20 -0.04 0.97 0.64 3ix9B1 VAL 16 HG23 -0.53 0.05 -0.04 -0.04 0.95 0.38 3ix9B1 ILE 17 H -0.06 0.53 0.55 -0.55 8.25 8.72 3ix9B1 ILE 17 HA 0.45 0.30 1.13 -0.75 4.18 5.30 3ix9B1 ILE 17 HB 0.27 0.00 0.13 -0.04 1.89 2.25 3ix9B1 ILE 17 HG12 0.09 0.01 -0.34 -0.04 1.49 1.20 3ix9B1 ILE 17 HG13 0.06 -0.00 -0.39 -0.04 1.21 0.84 3ix9B1 ILE 17 HG23 0.28 0.06 -0.13 -0.04 0.93 1.09 3ix9B1 ILE 17 HD13 0.17 -0.05 -0.19 -0.04 0.88 0.77 3ix9B1 GLY 18 H -0.08 0.36 0.40 -0.55 8.43 8.57 3ix9B1 GLY 18 HA2 -0.24 0.35 0.89 -0.51 4.01 4.49 3ix9B1 GLY 18 HA3 -0.09 -0.07 0.34 -0.51 4.01 3.68 3ix9B1 LYS 19 H -0.15 0.90 0.29 -0.55 8.42 8.91 3ix9B1 LYS 19 HA -0.05 -0.14 0.72 -0.75 4.32 4.09 3ix9B1 LYS 19 HB2 -0.07 0.06 0.12 -0.04 1.87 1.95 3ix9B1 LYS 19 HB3 -0.12 0.05 -0.04 -0.04 1.79 1.65 3ix9B1 LYS 19 HG2 -0.04 0.08 -0.06 -0.04 1.46 1.40 3ix9B1 LYS 19 HG3 -0.05 0.04 -0.33 -0.04 1.46 1.08 3ix9B1 LYS 19 HD2 -0.02 -0.14 0.05 -0.04 1.69 1.54 3ix9B1 LYS 19 HD3 -0.01 0.01 -0.11 -0.04 1.68 1.54 3ix9B1 LYS 19 HE2 -0.01 0.05 -0.06 -0.04 2.99 2.93 3ix9B1 LYS 19 HE3 -0.01 0.01 -0.06 -0.04 2.99 2.89 3ix9B1 ASP 20 H -0.04 0.12 0.13 -0.55 8.40 8.07 3ix9B1 ASP 20 HA -0.04 0.03 0.35 -0.75 4.63 4.21 3ix9B1 ASP 20 HB2 -0.06 0.15 -0.16 -0.04 2.71 2.60 3ix9B1 ASP 20 HB3 -0.04 0.06 0.18 -0.04 2.70 2.86 3ix9B1 ASN 21 H -0.05 -0.04 -0.19 -0.55 8.53 7.70 3ix9B1 ASN 21 HA -0.06 -0.11 0.24 -0.75 4.76 4.08 3ix9B1 ASN 21 HB2 -0.05 0.25 -0.14 -0.04 2.88 2.89 3ix9B1 ASN 21 HB3 -0.05 0.03 0.24 -0.04 2.79 2.96 3ix9B1 ASN 21 HD21 -0.02 -0.04 -0.04 -0.04 7.03 6.89 3ix9B1 ASN 21 HD22 -0.03 0.10 -0.08 -0.04 7.74 7.68 3ix9B1 ARG 22 H -0.11 0.28 -0.30 -0.55 8.46 7.78 3ix9B1 ARG 22 HA -0.14 0.13 0.60 -0.75 4.34 4.19 3ix9B1 ARG 22 HB2 -0.15 -0.07 0.17 -0.04 1.90 1.82 3ix9B1 ARG 22 HB3 -0.11 0.17 -0.01 -0.04 1.80 1.82 3ix9B1 ARG 22 HG2 -0.09 -0.00 -0.05 -0.04 1.67 1.49 3ix9B1 ARG 22 HG3 -0.11 0.27 -0.05 -0.04 1.67 1.75 3ix9B1 ARG 22 HD2 -0.10 -0.10 -0.15 -0.04 3.22 2.83 3ix9B1 ARG 22 HD3 -0.18 -0.12 -0.55 -0.04 3.22 2.34 3ix9B1 LEU 23 H -0.27 0.21 0.18 -0.55 8.37 7.94 3ix9B1 LEU 23 HA -0.63 0.18 0.91 -0.75 4.35 4.06 3ix9B1 LEU 23 HB2 -0.53 0.02 0.17 -0.04 1.64 1.26 3ix9B1 LEU 23 HB3 -1.77 -0.03 -0.05 -0.04 1.64 -0.25 3ix9B1 LEU 23 HG -0.49 0.27 0.10 -0.04 1.64 1.48 3ix9B1 LEU 23 HD13 -0.18 -0.04 -0.14 -0.04 0.93 0.52 3ix9B1 LEU 23 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 3ix9B1 PRO 24 HA -0.16 0.14 0.41 -0.51 4.44 4.33 3ix9B1 PRO 24 HB2 0.03 -0.02 0.12 -0.04 2.28 2.37 3ix9B1 PRO 24 HB3 -0.10 0.06 0.03 -0.04 2.02 1.96 3ix9B1 PRO 24 HG2 0.00 0.01 -0.20 -0.04 2.03 1.80 3ix9B1 PRO 24 HG3 -0.11 -0.04 -0.23 -0.04 2.03 1.61 3ix9B1 PRO 24 HD2 -1.33 0.19 -0.10 -0.04 3.68 2.41 3ix9B1 PRO 24 HD3 -0.42 -0.01 0.02 -0.04 3.65 3.19 3ix9B1 TRP 25 H -0.44 0.66 -0.42 -0.55 7.97 7.22 3ix9B1 TRP 25 HA 0.16 0.08 0.33 -0.75 4.62 4.43 3ix9B1 TRP 25 HB2 0.24 -0.07 -0.02 -0.04 3.23 3.34 3ix9B1 TRP 25 HB3 0.14 0.16 -0.14 -0.04 3.23 3.35 3ix9B1 TRP 25 HD1 -0.03 -0.10 -0.49 -0.04 7.22 6.55 3ix9B1 TRP 25 HE1 -0.11 0.00 -0.16 -0.04 10.20 9.90 3ix9B1 TRP 25 HE3 -0.04 0.08 -0.36 -0.04 7.59 7.23 3ix9B1 TRP 25 HZ2 -0.04 0.02 -0.10 -0.04 7.44 7.28 3ix9B1 TRP 25 HZ3 -0.07 -0.05 -0.23 -0.04 7.13 6.74 3ix9B1 TRP 25 HH2 -0.01 0.21 0.05 -0.04 7.19 7.40 3ix9B1 TYR 26 H 0.40 0.23 0.01 -0.55 8.29 8.39 3ix9B1 TYR 26 HA 0.15 0.10 0.60 -0.75 4.56 4.65 3ix9B1 TYR 26 HB2 0.02 0.11 -0.07 -0.04 3.06 3.07 3ix9B1 TYR 26 HB3 0.05 -0.00 0.11 -0.04 2.98 3.09 3ix9B1 TYR 26 HD2 0.00 0.04 0.03 -0.04 7.15 7.18 3ix9B1 TYR 26 HE2 -0.01 0.01 -0.00 -0.04 6.85 6.81 3ix9B1 LEU 27 H -0.09 0.20 -0.07 -0.55 8.37 7.87 3ix9B1 LEU 27 HA -0.17 0.35 0.97 -0.75 4.35 4.74 3ix9B1 LEU 27 HB2 -0.25 -0.03 0.12 -0.04 1.64 1.43 3ix9B1 LEU 27 HB3 -0.17 -0.03 0.07 -0.04 1.64 1.46 3ix9B1 LEU 27 HG 0.09 -0.12 -0.44 -0.04 1.64 1.13 3ix9B1 LEU 27 HD13 -0.38 0.02 -0.14 -0.04 0.93 0.39 3ix9B1 LEU 27 HD23 0.03 0.10 -0.04 -0.04 0.89 0.94 3ix9B1 PRO 28 HA -0.26 0.07 0.41 -0.51 4.44 4.16 3ix9B1 PRO 28 HB2 -0.08 0.00 0.01 -0.04 2.28 2.18 3ix9B1 PRO 28 HB3 -0.07 0.07 0.06 -0.04 2.02 2.03 3ix9B1 PRO 28 HG2 -0.05 0.09 0.08 -0.04 2.03 2.11 3ix9B1 PRO 28 HG3 -0.54 0.04 0.05 -0.04 2.03 1.54 3ix9B1 PRO 28 HD2 -0.19 0.32 0.23 -0.04 3.68 3.99 3ix9B1 PRO 28 HD3 -0.82 0.20 -0.12 -0.04 3.65 2.87 3ix9B1 ALA 29 H -0.05 0.17 -0.28 -0.55 8.40 7.68 3ix9B1 ALA 29 HA 0.03 0.10 0.36 -0.75 4.34 4.08 3ix9B1 ALA 29 HB3 0.14 0.03 -0.02 -0.04 1.41 1.52 3ix9B1 GLU 30 H -0.21 0.24 -0.29 -0.55 8.60 7.79 3ix9B1 GLU 30 HA -0.33 0.09 0.42 -0.75 4.29 3.71 3ix9B1 GLU 30 HB2 -0.94 -0.04 0.04 -0.04 2.09 1.11 3ix9B1 GLU 30 HB3 -0.34 0.06 -0.00 -0.04 1.99 1.67 3ix9B1 GLU 30 HG2 -1.17 0.01 -0.06 -0.04 2.34 1.07 3ix9B1 GLU 30 HG3 -0.90 -0.01 -0.09 -0.04 2.34 1.29 3ix9B1 LEU 31 H -0.12 0.37 -0.14 -0.55 8.37 7.93 3ix9B1 LEU 31 HA -0.00 0.05 0.41 -0.75 4.35 4.05 3ix9B1 LEU 31 HB2 -0.07 0.11 0.13 -0.04 1.64 1.77 3ix9B1 LEU 31 HB3 -0.02 0.01 0.03 -0.04 1.64 1.62 3ix9B1 LEU 31 HG -0.13 0.02 -0.06 -0.04 1.64 1.43 3ix9B1 LEU 31 HD13 -0.06 -0.00 -0.06 -0.04 0.93 0.76 3ix9B1 LEU 31 HD23 -0.10 0.01 -0.04 -0.04 0.89 0.71 3ix9B1 GLN 32 H -0.00 0.48 -0.26 -0.55 8.47 8.14 3ix9B1 GLN 32 HA 0.04 0.02 0.35 -0.75 4.36 4.02 3ix9B1 GLN 32 HB2 0.03 0.01 0.07 -0.04 2.15 2.22 3ix9B1 GLN 32 HB3 0.05 0.18 0.13 -0.04 2.02 2.35 3ix9B1 GLN 32 HG2 0.06 -0.01 -0.06 -0.04 2.40 2.35 3ix9B1 GLN 32 HG3 0.05 -0.02 -0.12 -0.04 2.39 2.27 3ix9B1 GLN 32 HE21 0.03 -0.00 -0.03 -0.04 6.97 6.93 3ix9B1 GLN 32 HE22 0.04 -0.01 -0.04 -0.04 7.69 7.64 3ix9B1 HIS 33 H 0.11 0.34 -0.33 -0.55 8.41 7.98 3ix9B1 HIS 33 HA 0.03 0.03 0.37 -0.75 4.63 4.30 3ix9B1 HIS 33 HB2 -0.05 -0.03 0.03 -0.04 3.26 3.18 3ix9B1 HIS 33 HB3 -0.10 0.11 0.15 -0.04 3.20 3.31 3ix9B1 HIS 33 HD2 -0.08 0.03 -0.15 -0.04 6.97 6.73 3ix9B1 HIS 33 HE1 -0.12 0.01 -0.15 -0.04 7.75 7.44 3ix9B1 PHE 34 H 0.10 0.40 -0.28 -0.55 8.34 8.01 3ix9B1 PHE 34 HA -0.42 0.02 0.36 -0.75 4.62 3.83 3ix9B1 PHE 34 HB2 -0.07 -0.02 0.07 -0.04 3.15 3.09 3ix9B1 PHE 34 HB3 -0.08 0.18 0.16 -0.04 3.06 3.28 3ix9B1 PHE 34 HD2 -0.04 0.01 -0.17 -0.04 7.28 7.03 3ix9B1 PHE 34 HE2 0.02 0.02 -0.08 -0.04 7.38 7.30 3ix9B1 PHE 34 HZ 0.01 -0.04 -0.08 -0.04 7.32 7.17 3ix9B1 LYS 35 H 0.11 0.61 -0.11 -0.55 8.42 8.48 3ix9B1 LYS 35 HA -0.01 0.01 0.34 -0.75 4.32 3.90 3ix9B1 LYS 35 HB2 0.09 -0.03 0.07 -0.04 1.87 1.95 3ix9B1 LYS 35 HB3 0.03 0.10 0.16 -0.04 1.79 2.03 3ix9B1 LYS 35 HG2 -0.00 0.02 -0.30 -0.04 1.46 1.14 3ix9B1 LYS 35 HG3 0.02 0.01 -0.04 -0.04 1.46 1.41 3ix9B1 LYS 35 HD2 0.04 -0.03 -0.03 -0.04 1.69 1.62 3ix9B1 LYS 35 HD3 0.03 -0.02 -0.03 -0.04 1.68 1.62 3ix9B1 LYS 35 HE2 0.01 0.00 -0.06 -0.04 2.99 2.90 3ix9B1 LYS 35 HE3 0.02 0.04 -0.05 -0.04 2.99 2.96 3ix9B1 GLU 36 H -0.06 0.55 -0.15 -0.55 8.60 8.40 3ix9B1 GLU 36 HA -0.04 0.01 0.32 -0.75 4.29 3.82 3ix9B1 GLU 36 HB2 -0.01 0.05 0.06 -0.04 2.09 2.15 3ix9B1 GLU 36 HB3 0.01 -0.04 0.01 -0.04 1.99 1.93 3ix9B1 GLU 36 HG2 0.02 -0.06 0.00 -0.04 2.34 2.26 3ix9B1 GLU 36 HG3 0.01 0.24 0.10 -0.04 2.34 2.65 3ix9B1 THR 37 H -0.30 0.42 -0.31 -0.55 8.28 7.54 3ix9B1 THR 37 HA -0.12 0.03 0.41 -0.75 4.39 3.95 3ix9B1 THR 37 HB -0.60 0.05 0.09 -0.04 4.32 3.82 3ix9B1 THR 37 HG23 -0.37 -0.03 -0.16 -0.04 1.22 0.62 3ix9B1 THR 38 H -0.51 0.48 -0.10 -0.55 8.28 7.60 3ix9B1 THR 38 HA -0.62 0.12 0.56 -0.75 4.39 3.70 3ix9B1 THR 38 HB -0.30 -0.08 -0.07 -0.04 4.32 3.84 3ix9B1 THR 38 HG23 -1.02 -0.02 -0.08 -0.04 1.22 0.06 3ix9B1 LEU 39 H -0.12 0.40 -0.23 -0.55 8.37 7.87 3ix9B1 LEU 39 HA -0.04 -0.02 0.33 -0.75 4.35 3.86 3ix9B1 LEU 39 HB2 -0.04 0.19 0.09 -0.04 1.64 1.83 3ix9B1 LEU 39 HB3 -0.03 0.02 0.02 -0.04 1.64 1.61 3ix9B1 LEU 39 HG -0.03 -0.00 -0.02 -0.04 1.64 1.55 3ix9B1 LEU 39 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.84 3ix9B1 LEU 39 HD23 -0.01 -0.03 -0.06 -0.04 0.89 0.75 3ix9B1 ASN 40 H -0.04 0.53 0.38 -0.55 8.53 8.85 3ix9B1 ASN 40 HA -0.06 -0.02 0.43 -0.75 4.76 4.36 3ix9B1 ASN 40 HB2 -0.24 0.25 0.03 -0.04 2.88 2.87 3ix9B1 ASN 40 HB3 -0.17 -0.10 0.25 -0.04 2.79 2.74 3ix9B1 ASN 40 HD21 -0.03 -0.07 -0.05 -0.04 7.03 6.84 3ix9B1 ASN 40 HD22 -0.06 0.09 -0.17 -0.04 7.74 7.56 3ix9B1 HIS 41 H 0.04 0.34 0.03 -0.55 8.41 8.28 3ix9B1 HIS 41 HA 0.13 0.07 0.89 -0.75 4.63 4.96 3ix9B1 HIS 41 HB2 0.13 0.20 0.02 -0.04 3.26 3.56 3ix9B1 HIS 41 HB3 0.31 -0.01 0.23 -0.04 3.20 3.69 3ix9B1 HIS 41 HD2 0.01 0.16 -0.23 -0.04 6.97 6.87 3ix9B1 HIS 41 HE1 0.10 -0.08 0.05 -0.04 7.75 7.77 3ix9B1 ALA 42 H 0.36 0.42 0.29 -0.55 8.40 8.93 3ix9B1 ALA 42 HA 0.14 0.15 1.02 -0.75 4.34 4.89 3ix9B1 ALA 42 HB3 0.28 -0.00 0.07 -0.04 1.41 1.72 3ix9B1 ILE 43 H -0.00 0.60 0.34 -0.55 8.25 8.64 3ix9B1 ILE 43 HA 0.07 0.29 1.01 -0.75 4.18 4.80 3ix9B1 ILE 43 HB 0.09 -0.05 -0.01 -0.04 1.89 1.88 3ix9B1 ILE 43 HG12 0.04 0.05 -0.12 -0.04 1.49 1.42 3ix9B1 ILE 43 HG13 0.01 -0.13 0.02 -0.04 1.21 1.06 3ix9B1 ILE 43 HG23 0.03 0.02 -0.21 -0.04 0.93 0.73 3ix9B1 ILE 43 HD13 0.14 -0.00 -0.12 -0.04 0.88 0.86 3ix9B1 LEU 44 H -0.09 0.69 0.37 -0.55 8.37 8.79 3ix9B1 LEU 44 HA -0.21 0.37 1.08 -0.75 4.35 4.84 3ix9B1 LEU 44 HB2 -0.40 0.04 -0.08 -0.04 1.64 1.16 3ix9B1 LEU 44 HB3 -0.40 -0.06 0.12 -0.04 1.64 1.26 3ix9B1 LEU 44 HG -0.29 0.07 -0.14 -0.04 1.64 1.24 3ix9B1 LEU 44 HD13 -0.56 -0.00 -0.13 -0.04 0.93 0.19 3ix9B1 LEU 44 HD23 -0.17 -0.02 -0.40 -0.04 0.89 0.26 3ix9B1 MET 45 H -0.12 0.62 0.34 -0.55 8.47 8.76 3ix9B1 MET 45 HA -0.11 0.11 0.97 -0.75 4.52 4.73 3ix9B1 MET 45 HB2 -0.02 -0.05 -0.01 -0.04 2.15 2.03 3ix9B1 MET 45 HB3 0.00 0.03 -0.19 -0.04 2.03 1.83 3ix9B1 MET 45 HG2 -0.04 0.07 -0.05 -0.04 2.63 2.57 3ix9B1 MET 45 HG3 0.02 0.07 -0.31 -0.04 2.56 2.30 3ix9B1 MET 45 HE3 0.13 0.02 -0.12 -0.04 2.10 2.09 3ix9B1 GLY 46 H -0.09 0.39 0.29 -0.55 8.43 8.47 3ix9B1 GLY 46 HA2 -0.04 0.20 0.67 -0.51 4.01 4.33 3ix9B1 GLY 46 HA3 -0.05 -0.09 0.47 -0.51 4.01 3.83 3ix9B1 ARG 47 H -0.02 0.46 0.33 -0.55 8.46 8.68 3ix9B1 ARG 47 HA 0.06 0.12 0.37 -0.75 4.34 4.13 3ix9B1 ARG 47 HB2 -0.02 0.14 0.11 -0.04 1.90 2.09 3ix9B1 ARG 47 HB3 0.01 -0.07 0.18 -0.04 1.80 1.87 3ix9B1 ARG 47 HG2 0.07 0.05 0.01 -0.04 1.67 1.76 3ix9B1 ARG 47 HG3 0.01 -0.02 0.01 -0.04 1.67 1.63 3ix9B1 ARG 47 HD2 0.06 -0.05 -0.35 -0.04 3.22 2.83 3ix9B1 ARG 47 HD3 0.05 0.06 -0.06 -0.04 3.22 3.22 3ix9B1 VAL 48 H 0.00 0.04 -0.12 -0.55 8.24 7.61 3ix9B1 VAL 48 HA 0.00 0.13 0.38 -0.75 4.13 3.89 3ix9B1 VAL 48 HB -0.02 -0.11 0.08 -0.04 2.12 2.03 3ix9B1 VAL 48 HG13 -0.02 0.03 -0.10 -0.04 0.97 0.83 3ix9B1 VAL 48 HG23 -0.01 0.01 0.06 -0.04 0.95 0.97 3ix9B1 THR 49 H -0.01 0.04 -0.21 -0.55 8.28 7.55 3ix9B1 THR 49 HA -0.03 0.12 0.40 -0.75 4.39 4.12 3ix9B1 THR 49 HB -0.01 0.09 0.00 -0.04 4.32 4.36 3ix9B1 THR 49 HG23 -0.02 0.04 -0.20 -0.04 1.22 1.00 3ix9B1 PHE 50 H 0.15 0.37 -0.29 -0.55 8.34 8.02 3ix9B1 PHE 50 HA -0.04 0.09 0.31 -0.75 4.62 4.23 3ix9B1 PHE 50 HB2 -0.03 0.03 -0.03 -0.04 3.15 3.07 3ix9B1 PHE 50 HB3 -0.03 0.08 0.10 -0.04 3.06 3.16 3ix9B1 PHE 50 HD2 -0.02 -0.01 -0.10 -0.04 7.28 7.10 3ix9B1 PHE 50 HE2 -0.01 0.07 -0.23 -0.04 7.38 7.16 3ix9B1 PHE 50 HZ -0.01 0.12 -0.19 -0.04 7.32 7.20 3ix9B1 ASP 51 H 0.05 0.51 -0.07 -0.55 8.40 8.34 3ix9B1 ASP 51 HA -0.24 0.02 0.41 -0.75 4.63 4.06 3ix9B1 ASP 51 HB2 -0.02 0.06 0.14 -0.04 2.71 2.85 3ix9B1 ASP 51 HB3 -0.06 -0.00 0.00 -0.04 2.70 2.60 3ix9B1 GLY 52 H -0.05 0.38 -0.29 -0.55 8.43 7.91 3ix9B1 GLY 52 HA2 -0.08 -0.01 0.49 -0.51 4.01 3.90 3ix9B1 GLY 52 HA3 -0.07 0.12 0.45 -0.51 4.01 3.99 3ix9B1 MET 53 H -0.12 0.37 -0.30 -0.55 8.47 7.87 3ix9B1 MET 53 HA -0.10 0.15 0.83 -0.75 4.52 4.64 3ix9B1 MET 53 HB2 -0.08 -0.04 0.19 -0.04 2.15 2.18 3ix9B1 MET 53 HB3 -0.08 -0.04 0.07 -0.04 2.03 1.94 3ix9B1 MET 53 HG2 -0.08 0.15 0.16 -0.04 2.63 2.82 3ix9B1 MET 53 HG3 -0.12 -0.10 0.02 -0.04 2.56 2.32 3ix9B1 MET 53 HE3 0.01 0.04 -0.02 -0.04 2.10 2.10 3ix9B1 GLY 54 H -0.15 0.47 -0.50 -0.55 8.43 7.70 3ix9B1 GLY 54 HA2 -0.15 0.05 0.30 -0.51 4.01 3.70 3ix9B1 GLY 54 HA3 -0.13 0.01 0.33 -0.51 4.01 3.71 3ix9B1 ARG 55 H -0.49 0.45 -0.15 -0.55 8.46 7.72 3ix9B1 ARG 55 HA -1.86 0.00 0.13 -0.75 4.34 1.85 3ix9B1 ARG 55 HB2 -0.26 0.15 -0.20 -0.04 1.90 1.55 3ix9B1 ARG 55 HB3 -0.35 -0.04 0.12 -0.04 1.80 1.49 3ix9B1 ARG 55 HG2 -0.80 -0.04 -0.19 -0.04 1.67 0.60 3ix9B1 ARG 55 HG3 -0.30 -0.01 -0.17 -0.04 1.67 1.15 3ix9B1 ARG 55 HD2 -0.06 0.02 -0.06 -0.04 3.22 3.08 3ix9B1 ARG 55 HD3 0.08 -0.01 -0.06 -0.04 3.22 3.19 3ix9B1 ARG 56 H -0.23 0.27 -0.40 -0.55 8.46 7.55 3ix9B1 ARG 56 HA -0.03 0.06 0.51 -0.75 4.34 4.12 3ix9B1 ARG 56 HB2 -0.06 0.12 0.09 -0.04 1.90 2.02 3ix9B1 ARG 56 HB3 0.00 -0.05 -0.19 -0.04 1.80 1.52 3ix9B1 ARG 56 HG2 -0.03 -0.03 0.01 -0.04 1.67 1.58 3ix9B1 ARG 56 HG3 -0.06 0.10 -0.00 -0.04 1.67 1.66 3ix9B1 ARG 56 HD2 -0.02 -0.04 -0.02 -0.04 3.22 3.10 3ix9B1 ARG 56 HD3 -0.03 -0.00 -0.01 -0.04 3.22 3.13 3ix9B1 LEU 57 H 0.06 0.15 0.13 -0.55 8.37 8.16 3ix9B1 LEU 57 HA 0.17 0.09 0.67 -0.75 4.35 4.53 3ix9B1 LEU 57 HB2 0.07 -0.05 0.14 -0.04 1.64 1.75 3ix9B1 LEU 57 HB3 0.08 0.07 0.01 -0.04 1.64 1.76 3ix9B1 LEU 57 HG 0.10 0.01 0.07 -0.04 1.64 1.77 3ix9B1 LEU 57 HD13 0.07 0.03 0.04 -0.04 0.93 1.03 3ix9B1 LEU 57 HD23 0.27 0.01 -0.27 -0.04 0.89 0.86 3ix9B1 LEU 58 H 0.10 0.14 0.07 -0.55 8.37 8.13 3ix9B1 LEU 58 HA 0.06 0.08 0.43 -0.75 4.35 4.17 3ix9B1 LEU 58 HB2 0.10 -0.04 0.04 -0.04 1.64 1.70 3ix9B1 LEU 58 HB3 0.10 0.08 -0.05 -0.04 1.64 1.73 3ix9B1 LEU 58 HG 0.11 0.03 -0.02 -0.04 1.64 1.73 3ix9B1 LEU 58 HD13 0.24 -0.01 -0.08 -0.04 0.93 1.04 3ix9B1 LEU 58 HD23 0.06 -0.00 -0.10 -0.04 0.89 0.81 3ix9B1 PRO 59 HA 0.03 0.02 0.50 -0.51 4.44 4.48 3ix9B1 PRO 59 HB2 0.02 0.02 0.01 -0.04 2.28 2.29 3ix9B1 PRO 59 HB3 0.03 0.03 0.13 -0.04 2.02 2.16 3ix9B1 PRO 59 HG2 0.03 0.02 0.08 -0.04 2.03 2.12 3ix9B1 PRO 59 HG3 0.03 0.02 0.08 -0.04 2.03 2.11 3ix9B1 PRO 59 HD2 0.05 0.03 0.20 -0.04 3.68 3.92 3ix9B1 PRO 59 HD3 0.04 0.21 0.24 -0.04 3.65 4.10 3ix9B1 LYS 60 H 0.03 0.12 0.19 -0.55 8.42 8.20 3ix9B1 LYS 60 HA 0.02 0.01 0.34 -0.75 4.32 3.93 3ix9B1 LYS 60 HB2 0.01 -0.06 -0.38 -0.04 1.87 1.40 3ix9B1 LYS 60 HB3 -0.00 0.04 0.22 -0.04 1.79 2.01 3ix9B1 LYS 60 HG2 -0.01 0.01 0.04 -0.04 1.46 1.46 3ix9B1 LYS 60 HG3 -0.01 -0.02 0.18 -0.04 1.46 1.57 3ix9B1 LYS 60 HD2 0.01 -0.00 0.10 -0.04 1.69 1.75 3ix9B1 LYS 60 HD3 0.01 -0.02 0.02 -0.04 1.68 1.64 3ix9B1 LYS 60 HE2 -0.00 0.02 0.04 -0.04 2.99 3.01 3ix9B1 LYS 60 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 3ix9B1 ARG 61 H 0.04 0.29 -0.25 -0.55 8.46 7.99 3ix9B1 ARG 61 HA 0.04 0.27 0.84 -0.75 4.34 4.74 3ix9B1 ARG 61 HB2 0.05 0.10 -0.19 -0.04 1.90 1.83 3ix9B1 ARG 61 HB3 0.06 -0.11 -0.16 -0.04 1.80 1.55 3ix9B1 ARG 61 HG2 0.05 -0.11 -0.18 -0.04 1.67 1.39 3ix9B1 ARG 61 HG3 0.02 0.07 -0.16 -0.04 1.67 1.57 3ix9B1 ARG 61 HD2 -0.07 -0.07 -0.61 -0.04 3.22 2.42 3ix9B1 ARG 61 HD3 -0.00 0.10 -0.24 -0.04 3.22 3.03 3ix9B1 GLU 62 H 0.08 0.78 0.28 -0.55 8.60 9.19 3ix9B1 GLU 62 HA 0.06 0.09 0.71 -0.75 4.29 4.38 3ix9B1 GLU 62 HB2 0.14 0.10 -0.02 -0.04 2.09 2.28 3ix9B1 GLU 62 HB3 0.13 -0.11 0.17 -0.04 1.99 2.15 3ix9B1 GLU 62 HG2 0.11 0.01 -0.04 -0.04 2.34 2.38 3ix9B1 GLU 62 HG3 0.13 0.00 -0.03 -0.04 2.34 2.40 3ix9B1 THR 63 H 0.00 0.29 0.15 -0.55 8.28 8.17 3ix9B1 THR 63 HA -0.05 0.13 0.69 -0.75 4.39 4.40 3ix9B1 THR 63 HB -0.06 0.04 0.14 -0.04 4.32 4.39 3ix9B1 THR 63 HG23 -0.14 -0.02 -0.19 -0.04 1.22 0.83 3ix9B1 LEU 64 H -0.15 0.72 0.47 -0.55 8.37 8.86 3ix9B1 LEU 64 HA -0.08 0.21 1.02 -0.75 4.35 4.75 3ix9B1 LEU 64 HB2 -0.37 0.06 0.18 -0.04 1.64 1.47 3ix9B1 LEU 64 HB3 -0.43 -0.06 -0.06 -0.04 1.64 1.04 3ix9B1 LEU 64 HG -0.46 -0.01 -0.10 -0.04 1.64 1.03 3ix9B1 LEU 64 HD13 -0.32 0.05 -0.42 -0.04 0.93 0.21 3ix9B1 LEU 64 HD23 -1.47 -0.01 -0.14 -0.04 0.89 -0.78 3ix9B1 ILE 65 H -0.05 0.75 0.35 -0.55 8.25 8.75 3ix9B1 ILE 65 HA -0.15 0.29 1.08 -0.75 4.18 4.65 3ix9B1 ILE 65 HB -0.20 -0.01 0.03 -0.04 1.89 1.68 3ix9B1 ILE 65 HG12 -0.42 0.03 -0.32 -0.04 1.49 0.73 3ix9B1 ILE 65 HG13 -0.81 -0.01 -0.17 -0.04 1.21 0.17 3ix9B1 ILE 65 HG23 -0.13 -0.02 -0.23 -0.04 0.93 0.51 3ix9B1 ILE 65 HD13 -0.51 0.03 -0.21 -0.04 0.88 0.15 3ix9B1 LEU 66 H -0.07 0.47 0.26 -0.55 8.37 8.49 3ix9B1 LEU 66 HA -0.00 0.33 0.98 -0.75 4.35 4.90 3ix9B1 LEU 66 HB2 0.01 0.05 -0.11 -0.04 1.64 1.55 3ix9B1 LEU 66 HB3 0.01 -0.14 0.05 -0.04 1.64 1.52 3ix9B1 LEU 66 HG 0.02 -0.03 -0.29 -0.04 1.64 1.30 3ix9B1 LEU 66 HD13 0.08 0.05 -0.32 -0.04 0.93 0.69 3ix9B1 LEU 66 HD23 0.16 -0.02 -0.17 -0.04 0.89 0.81 3ix9B1 THR 67 H -0.16 0.92 0.43 -0.55 8.28 8.91 3ix9B1 THR 67 HA -0.04 0.00 0.78 -0.75 4.39 4.38 3ix9B1 THR 67 HB -0.07 -0.00 -0.13 -0.04 4.32 4.08 3ix9B1 THR 67 HG23 -0.31 0.06 -0.12 -0.04 1.22 0.82 3ix9B1 ARG 68 H 0.00 0.08 0.20 -0.55 8.46 8.19 3ix9B1 ARG 68 HA 0.13 0.28 0.86 -0.75 4.34 4.85 3ix9B1 ARG 68 HB2 0.03 -0.06 0.11 -0.04 1.90 1.93 3ix9B1 ARG 68 HB3 0.05 0.04 0.15 -0.04 1.80 1.99 3ix9B1 ARG 68 HG2 0.05 0.13 0.08 -0.04 1.67 1.88 3ix9B1 ARG 68 HG3 0.02 -0.08 -0.12 -0.04 1.67 1.45 3ix9B1 ARG 68 HD2 0.02 0.01 0.04 -0.04 3.22 3.25 3ix9B1 ARG 68 HD3 0.02 0.03 0.02 -0.04 3.22 3.24 3ix9B1 ASN 69 H 0.04 -0.06 0.00 -0.55 8.53 7.96 3ix9B1 ASN 69 HA 0.07 0.18 0.60 -0.75 4.76 4.85 3ix9B1 ASN 69 HB2 0.03 -0.01 0.11 -0.04 2.88 2.98 3ix9B1 ASN 69 HB3 0.04 -0.00 0.16 -0.04 2.79 2.95 3ix9B1 ASN 69 HD21 0.02 0.07 -0.08 -0.04 7.03 7.00 3ix9B1 ASN 69 HD22 0.02 -0.00 -0.02 -0.04 7.74 7.70 3ix9B1 PRO 70 HA -0.09 0.13 0.39 -0.51 4.44 4.37 3ix9B1 PRO 70 HB2 -0.07 0.04 0.02 -0.04 2.28 2.24 3ix9B1 PRO 70 HB3 -0.10 0.05 0.10 -0.04 2.02 2.03 3ix9B1 PRO 70 HG2 0.00 0.00 0.04 -0.04 2.03 2.03 3ix9B1 PRO 70 HG3 -0.01 0.06 0.09 -0.04 2.03 2.12 3ix9B1 PRO 70 HD2 0.04 -0.01 0.28 -0.04 3.68 3.95 3ix9B1 PRO 70 HD3 0.05 0.40 0.36 -0.04 3.65 4.42 3ix9B1 GLU 71 H 0.05 0.02 -0.29 -0.55 8.60 7.83 3ix9B1 GLU 71 HA 0.02 0.24 0.68 -0.75 4.29 4.46 3ix9B1 GLU 71 HB2 0.01 0.03 0.09 -0.04 2.09 2.18 3ix9B1 GLU 71 HB3 0.01 -0.00 -0.01 -0.04 1.99 1.94 3ix9B1 GLU 71 HG2 0.03 -0.07 -0.17 -0.04 2.34 2.09 3ix9B1 GLU 71 HG3 0.02 0.02 -0.12 -0.04 2.34 2.21 3ix9B1 GLU 72 H 0.09 0.23 -0.46 -0.55 8.60 7.91 3ix9B1 GLU 72 HA 0.03 0.01 0.39 -0.75 4.29 3.97 3ix9B1 GLU 72 HB2 0.04 -0.14 0.07 -0.04 2.09 2.02 3ix9B1 GLU 72 HB3 0.02 0.11 0.07 -0.04 1.99 2.15 3ix9B1 GLU 72 HG2 -0.02 -0.07 -0.07 -0.04 2.34 2.14 3ix9B1 GLU 72 HG3 0.01 0.03 -0.20 -0.04 2.34 2.14 3ix9B1 LYS 73 H 0.02 0.15 0.07 -0.55 8.42 8.11 3ix9B1 LYS 73 HA -0.00 0.10 0.57 -0.75 4.32 4.24 3ix9B1 LYS 73 HB2 0.01 0.08 -0.39 -0.04 1.87 1.53 3ix9B1 LYS 73 HB3 0.01 -0.05 0.08 -0.04 1.79 1.79 3ix9B1 LYS 73 HG2 -0.00 -0.04 -0.05 -0.04 1.46 1.33 3ix9B1 LYS 73 HG3 -0.00 -0.00 -0.13 -0.04 1.46 1.28 3ix9B1 LYS 73 HD2 0.00 0.27 0.29 -0.04 1.69 2.21 3ix9B1 LYS 73 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.62 3ix9B1 LYS 73 HE2 -0.04 -0.05 0.07 -0.04 2.99 2.93 3ix9B1 LYS 73 HE3 -0.02 -0.03 0.02 -0.04 2.99 2.92 3ix9B1 ILE 74 H -0.01 0.18 -0.00 -0.55 8.25 7.87 3ix9B1 ILE 74 HA 0.05 0.14 0.83 -0.75 4.18 4.45 3ix9B1 ILE 74 HB -0.02 -0.02 -0.05 -0.04 1.89 1.76 3ix9B1 ILE 74 HG12 0.35 0.04 -0.10 -0.04 1.49 1.74 3ix9B1 ILE 74 HG13 0.11 0.02 -0.20 -0.04 1.21 1.10 3ix9B1 ILE 74 HG23 0.24 0.08 -0.07 -0.04 0.93 1.13 3ix9B1 ILE 74 HD13 -0.01 -0.04 -0.15 -0.04 0.88 0.63 3ix9B1 ASP 75 H 0.04 0.14 0.16 -0.55 8.40 8.19 3ix9B1 ASP 75 HA 0.01 0.10 0.58 -0.75 4.63 4.57 3ix9B1 ASP 75 HB2 0.02 0.01 0.13 -0.04 2.71 2.82 3ix9B1 ASP 75 HB3 0.03 0.02 0.07 -0.04 2.70 2.78 3ix9B1 GLY 76 H 0.01 0.15 0.17 -0.55 8.43 8.21 3ix9B1 GLY 76 HA2 0.02 -0.01 0.35 -0.51 4.01 3.86 3ix9B1 GLY 76 HA3 0.03 0.16 0.68 -0.51 4.01 4.38 3ix9B1 VAL 77 H -0.02 0.32 -0.24 -0.55 8.24 7.74 3ix9B1 VAL 77 HA -0.06 0.25 0.95 -0.75 4.13 4.52 3ix9B1 VAL 77 HB -0.22 0.07 -0.06 -0.04 2.12 1.87 3ix9B1 VAL 77 HG13 -0.16 0.02 -0.38 -0.04 0.97 0.41 3ix9B1 VAL 77 HG23 -0.21 0.00 -0.34 -0.04 0.95 0.36 3ix9B1 ALA 78 H -0.08 0.57 0.32 -0.55 8.40 8.67 3ix9B1 ALA 78 HA -0.11 0.12 0.86 -0.75 4.34 4.46 3ix9B1 ALA 78 HB3 -0.09 0.01 0.06 -0.04 1.41 1.35 3ix9B1 THR 79 H -0.19 0.18 0.19 -0.55 8.28 7.91 3ix9B1 THR 79 HA -0.11 0.17 0.98 -0.75 4.39 4.67 3ix9B1 THR 79 HB -0.06 0.02 0.09 -0.04 4.32 4.33 3ix9B1 THR 79 HG23 -0.28 0.01 -0.12 -0.04 1.22 0.78 3ix9B1 PHE 80 H -0.03 0.70 0.44 -0.55 8.34 8.90 3ix9B1 PHE 80 HA 0.02 0.13 0.86 -0.75 4.62 4.87 3ix9B1 PHE 80 HB2 -0.10 0.03 -0.00 -0.04 3.15 3.04 3ix9B1 PHE 80 HB3 -0.01 -0.08 0.01 -0.04 3.06 2.93 3ix9B1 PHE 80 HD2 -0.09 -0.05 -0.29 -0.04 7.28 6.81 3ix9B1 PHE 80 HE2 -0.19 0.06 -0.12 -0.04 7.38 7.08 3ix9B1 PHE 80 HZ -0.97 0.04 -0.09 -0.04 7.32 6.25 3ix9B1 HIS 81 H 0.24 0.09 0.17 -0.55 8.41 8.37 3ix9B1 HIS 81 HA 0.05 0.60 1.18 -0.75 4.63 5.70 3ix9B1 HIS 81 HB2 0.02 -0.04 0.05 -0.04 3.26 3.25 3ix9B1 HIS 81 HB3 0.02 -0.01 0.17 -0.04 3.20 3.33 3ix9B1 HIS 81 HD2 -0.00 -0.13 -0.65 -0.04 6.97 6.14 3ix9B1 HIS 81 HE1 -0.06 0.07 -0.16 -0.04 7.75 7.55 3ix9B1 ASP 82 H 0.17 0.16 0.13 -0.55 8.40 8.32 3ix9B1 ASP 82 HA 0.04 0.17 0.27 -0.75 4.63 4.36 3ix9B1 ASP 82 HB2 0.02 -0.04 0.23 -0.04 2.71 2.88 3ix9B1 ASP 82 HB3 0.06 0.26 0.03 -0.04 2.70 3.01 3ix9B1 VAL 83 H -0.04 0.22 0.13 -0.55 8.24 8.00 3ix9B1 VAL 83 HA -0.06 0.13 0.48 -0.75 4.13 3.93 3ix9B1 VAL 83 HB -0.16 -0.02 0.14 -0.04 2.12 2.05 3ix9B1 VAL 83 HG13 -0.41 0.05 -0.16 -0.04 0.97 0.41 3ix9B1 VAL 83 HG23 -0.52 0.04 -0.02 -0.04 0.95 0.41 3ix9B1 GLN 84 H -0.02 0.12 -0.01 -0.55 8.47 8.01 3ix9B1 GLN 84 HA -0.04 0.14 0.35 -0.75 4.36 4.05 3ix9B1 GLN 84 HB2 -0.00 0.04 0.10 -0.04 2.15 2.25 3ix9B1 GLN 84 HB3 0.03 -0.04 0.03 -0.04 2.02 2.00 3ix9B1 GLN 84 HG2 0.02 0.04 -0.03 -0.04 2.40 2.39 3ix9B1 GLN 84 HG3 0.04 0.01 -0.18 -0.04 2.39 2.23 3ix9B1 GLN 84 HE21 0.00 0.06 -0.01 -0.04 6.97 6.98 3ix9B1 GLN 84 HE22 0.01 -0.01 0.00 -0.04 7.69 7.65 3ix9B1 SER 85 H 0.10 0.02 -0.42 -0.55 8.46 7.62 3ix9B1 SER 85 HA 0.18 0.10 0.36 -0.75 4.49 4.37 3ix9B1 SER 85 HB2 0.17 -0.04 0.07 -0.04 3.95 4.11 3ix9B1 SER 85 HB3 0.33 0.06 0.07 -0.04 3.93 4.35 3ix9B1 VAL 86 H 0.14 0.28 -0.28 -0.55 8.24 7.83 3ix9B1 VAL 86 HA -0.21 0.07 0.46 -0.75 4.13 3.70 3ix9B1 VAL 86 HB 0.19 0.12 0.11 -0.04 2.12 2.50 3ix9B1 VAL 86 HG13 -0.28 0.00 -0.16 -0.04 0.97 0.49 3ix9B1 VAL 86 HG23 -0.37 0.02 -0.04 -0.04 0.95 0.52 3ix9B1 LEU 87 H 0.08 0.45 -0.09 -0.55 8.37 8.27 3ix9B1 LEU 87 HA 0.16 0.08 0.42 -0.75 4.35 4.25 3ix9B1 LEU 87 HB2 -0.02 0.04 0.10 -0.04 1.64 1.72 3ix9B1 LEU 87 HB3 -0.01 0.02 0.02 -0.04 1.64 1.64 3ix9B1 LEU 87 HG -0.15 0.13 -0.04 -0.04 1.64 1.54 3ix9B1 LEU 87 HD13 -0.70 -0.02 -0.07 -0.04 0.93 0.10 3ix9B1 LEU 87 HD23 -0.14 0.01 -0.05 -0.04 0.89 0.66 3ix9B1 ASP 88 H 0.16 0.40 -0.27 -0.55 8.40 8.14 3ix9B1 ASP 88 HA 0.09 0.06 0.40 -0.75 4.63 4.42 3ix9B1 ASP 88 HB2 0.18 0.08 0.14 -0.04 2.71 3.07 3ix9B1 ASP 88 HB3 0.11 -0.01 -0.03 -0.04 2.70 2.73 3ix9B1 TRP 89 H 0.41 0.38 -0.18 -0.55 7.97 8.04 3ix9B1 TRP 89 HA 0.12 0.01 0.34 -0.75 4.62 4.34 3ix9B1 TRP 89 HB2 0.43 0.00 0.11 -0.04 3.23 3.73 3ix9B1 TRP 89 HB3 0.08 0.11 0.17 -0.04 3.23 3.55 3ix9B1 TRP 89 HD1 0.24 -0.03 -0.03 -0.04 7.22 7.36 3ix9B1 TRP 89 HE1 0.14 -0.02 -0.08 -0.04 10.20 10.20 3ix9B1 TRP 89 HE3 0.05 0.08 -0.18 -0.04 7.59 7.49 3ix9B1 TRP 89 HZ2 0.08 -0.02 -0.09 -0.04 7.44 7.36 3ix9B1 TRP 89 HZ3 0.10 0.02 -0.16 -0.04 7.13 7.05 3ix9B1 TRP 89 HH2 0.07 -0.00 -0.10 -0.04 7.19 7.12 3ix9B1 TYR 90 H 0.52 0.58 -0.19 -0.55 8.29 8.65 3ix9B1 TYR 90 HA -0.23 0.00 0.26 -0.75 4.56 3.83 3ix9B1 TYR 90 HB2 0.26 -0.06 0.03 -0.04 3.06 3.26 3ix9B1 TYR 90 HB3 0.10 0.07 0.11 -0.04 2.98 3.22 3ix9B1 TYR 90 HD2 0.08 -0.01 -0.11 -0.04 7.15 7.07 3ix9B1 TYR 90 HE2 0.01 0.02 -0.08 -0.04 6.85 6.76 3ix9B1 SER 91 H 0.07 0.42 -0.26 -0.55 8.46 8.14 3ix9B1 SER 91 HA -0.31 0.10 0.52 -0.75 4.49 4.05 3ix9B1 SER 91 HB2 -0.05 -0.07 0.09 -0.04 3.95 3.88 3ix9B1 SER 91 HB3 0.03 -0.04 0.11 -0.04 3.93 4.00 3ix9B1 ALA 92 H -0.20 0.37 -0.39 -0.55 8.40 7.62 3ix9B1 ALA 92 HA -0.15 0.04 0.58 -0.75 4.34 4.05 3ix9B1 ALA 92 HB3 -0.14 -0.02 0.11 -0.04 1.41 1.32 3ix9B1 GLN 93 H -0.42 0.45 -0.48 -0.55 8.47 7.47 3ix9B1 GLN 93 HA -0.25 0.07 0.70 -0.75 4.36 4.12 3ix9B1 GLN 93 HB2 -0.37 -0.23 0.15 -0.04 2.15 1.66 3ix9B1 GLN 93 HB3 -0.59 0.03 -0.17 -0.04 2.02 1.25 3ix9B1 GLN 93 HG2 -2.00 -0.11 -0.15 -0.04 2.40 0.10 3ix9B1 GLN 93 HG3 -0.92 0.23 -0.01 -0.04 2.39 1.66 3ix9B1 GLN 93 HE21 -0.19 0.55 -0.34 -0.04 6.97 6.95 3ix9B1 GLN 93 HE22 -0.60 0.47 -0.11 -0.04 7.69 7.40 3ix9B1 GLU 94 H -0.16 -0.03 0.17 -0.55 8.60 8.03 3ix9B1 GLU 94 HA -0.17 0.32 1.08 -0.75 4.29 4.77 3ix9B1 GLU 94 HB2 -0.04 -0.03 0.04 -0.04 2.09 2.01 3ix9B1 GLU 94 HB3 -0.05 0.01 0.07 -0.04 1.99 1.97 3ix9B1 GLU 94 HG2 -0.09 -0.05 -0.03 -0.04 2.34 2.13 3ix9B1 GLU 94 HG3 -0.06 -0.02 -0.03 -0.04 2.34 2.19 3ix9B1 LYS 95 H -0.04 -0.09 0.12 -0.55 8.42 7.86 3ix9B1 LYS 95 HA 0.16 0.04 0.39 -0.75 4.32 4.15 3ix9B1 LYS 95 HB2 0.17 -0.07 0.08 -0.04 1.87 2.01 3ix9B1 LYS 95 HB3 0.32 0.11 0.19 -0.04 1.79 2.36 3ix9B1 LYS 95 HG2 0.11 0.11 0.15 -0.04 1.46 1.79 3ix9B1 LYS 95 HG3 0.07 -0.12 0.11 -0.04 1.46 1.47 3ix9B1 LYS 95 HD2 0.20 -0.07 -0.05 -0.04 1.69 1.73 3ix9B1 LYS 95 HD3 0.18 0.00 -0.01 -0.04 1.68 1.81 3ix9B1 LYS 95 HE2 0.07 -0.04 -0.15 -0.04 2.99 2.83 3ix9B1 LYS 95 HE3 0.02 0.12 0.02 -0.04 2.99 3.11 3ix9B1 ASN 96 H 0.24 0.09 0.26 -0.55 8.53 8.57 3ix9B1 ASN 96 HA 0.09 0.04 0.74 -0.75 4.76 4.88 3ix9B1 ASN 96 HB2 -0.38 -0.01 0.18 -0.04 2.88 2.62 3ix9B1 ASN 96 HB3 -0.47 0.03 0.04 -0.04 2.79 2.35 3ix9B1 ASN 96 HD21 0.02 0.33 0.08 -0.04 7.03 7.42 3ix9B1 ASN 96 HD22 0.04 -0.01 0.02 -0.04 7.74 7.76 3ix9B1 LEU 97 H -0.06 0.58 0.37 -0.55 8.37 8.72 3ix9B1 LEU 97 HA 0.11 0.17 0.93 -0.75 4.35 4.82 3ix9B1 LEU 97 HB2 0.37 0.07 -0.09 -0.04 1.64 1.95 3ix9B1 LEU 97 HB3 -0.20 -0.04 0.12 -0.04 1.64 1.48 3ix9B1 LEU 97 HG -0.19 -0.05 -0.43 -0.04 1.64 0.92 3ix9B1 LEU 97 HD13 -0.03 0.01 -0.23 -0.04 0.93 0.65 3ix9B1 LEU 97 HD23 -0.15 -0.02 -0.14 -0.04 0.89 0.54 3ix9B1 TYR 98 H 0.11 0.64 0.25 -0.55 8.29 8.75 3ix9B1 TYR 98 HA -0.02 0.33 1.02 -0.75 4.56 5.13 3ix9B1 TYR 98 HB2 -0.06 0.04 0.20 -0.04 3.06 3.20 3ix9B1 TYR 98 HB3 -0.04 -0.02 -0.08 -0.04 2.98 2.80 3ix9B1 TYR 98 HD2 -0.04 0.08 -0.10 -0.04 7.15 7.04 3ix9B1 TYR 98 HE2 -0.31 -0.01 -0.11 -0.04 6.85 6.37 3ix9B1 ILE 99 H 0.06 0.74 0.34 -0.55 8.25 8.84 3ix9B1 ILE 99 HA -0.14 0.07 0.71 -0.75 4.18 4.06 3ix9B1 ILE 99 HB 0.24 -0.07 0.19 -0.04 1.89 2.20 3ix9B1 ILE 99 HG12 -0.06 0.13 -0.13 -0.04 1.49 1.38 3ix9B1 ILE 99 HG13 0.03 0.01 -0.14 -0.04 1.21 1.08 3ix9B1 ILE 99 HG23 -0.02 -0.03 -0.13 -0.04 0.93 0.72 3ix9B1 ILE 99 HD13 -0.71 -0.00 -0.18 -0.04 0.88 -0.06 3ix9B1 VAL 100 H -0.01 0.58 0.35 -0.55 8.24 8.61 3ix9B1 VAL 100 HA 0.36 0.27 0.77 -0.75 4.13 4.77 3ix9B1 VAL 100 HB 0.11 -0.01 -0.08 -0.04 2.12 2.10 3ix9B1 VAL 100 HG13 0.30 -0.02 -0.07 -0.04 0.97 1.14 3ix9B1 VAL 100 HG23 0.24 0.05 -0.17 -0.04 0.95 1.02 3ix9B1 GLY 101 H -0.36 0.12 0.13 -0.55 8.43 7.77 3ix9B1 GLY 101 HA2 -1.06 0.04 0.29 -0.51 4.01 2.78 3ix9B1 GLY 101 HA3 -0.13 0.29 0.92 -0.51 4.01 4.58 3ix9B1 GLY 102 H -0.18 0.24 0.05 -0.55 8.43 7.99 3ix9B1 GLY 102 HA2 -0.08 0.07 0.41 -0.51 4.01 3.90 3ix9B1 GLY 102 HA3 -0.15 0.05 0.83 -0.51 4.01 4.23 3ix9B1 LYS 103 H -0.03 0.19 0.11 -0.55 8.42 8.15 3ix9B1 LYS 103 HA 0.07 0.15 0.45 -0.75 4.32 4.23 3ix9B1 LYS 103 HB2 0.01 0.08 0.09 -0.04 1.87 2.01 3ix9B1 LYS 103 HB3 -0.02 -0.07 0.13 -0.04 1.79 1.79 3ix9B1 LYS 103 HG2 -0.06 -0.04 -0.21 -0.04 1.46 1.10 3ix9B1 LYS 103 HG3 -0.13 0.06 0.09 -0.04 1.46 1.44 3ix9B1 LYS 103 HD2 0.02 0.08 0.09 -0.04 1.69 1.83 3ix9B1 LYS 103 HD3 -0.01 -0.05 0.01 -0.04 1.68 1.59 3ix9B1 LYS 103 HE2 -0.05 -0.06 -0.01 -0.04 2.99 2.83 3ix9B1 LYS 103 HE3 -0.05 0.08 -0.16 -0.04 2.99 2.81 3ix9B1 GLN 104 H -0.06 0.04 -0.16 -0.55 8.47 7.75 3ix9B1 GLN 104 HA -0.03 0.13 0.36 -0.75 4.36 4.07 3ix9B1 GLN 104 HB2 -0.04 -0.08 0.07 -0.04 2.15 2.06 3ix9B1 GLN 104 HB3 -0.02 0.08 0.00 -0.04 2.02 2.04 3ix9B1 GLN 104 HG2 -0.02 0.09 0.03 -0.04 2.40 2.45 3ix9B1 GLN 104 HG3 -0.03 -0.08 0.05 -0.04 2.39 2.29 3ix9B1 GLN 104 HE21 -0.01 0.04 0.03 -0.04 6.97 6.98 3ix9B1 GLN 104 HE22 -0.02 -0.03 0.03 -0.04 7.69 7.63 3ix9B1 ILE 105 H -0.12 0.05 -0.34 -0.55 8.25 7.30 3ix9B1 ILE 105 HA 0.08 0.07 0.41 -0.75 4.18 3.98 3ix9B1 ILE 105 HB -0.22 0.11 0.07 -0.04 1.89 1.81 3ix9B1 ILE 105 HG12 -0.05 -0.01 -0.15 -0.04 1.49 1.24 3ix9B1 ILE 105 HG13 0.13 0.05 -0.08 -0.04 1.21 1.27 3ix9B1 ILE 105 HG23 -0.21 0.02 -0.16 -0.04 0.93 0.54 3ix9B1 ILE 105 HD13 -0.01 -0.03 -0.06 -0.04 0.88 0.74 3ix9B1 PHE 106 H -0.28 0.43 -0.20 -0.55 8.34 7.75 3ix9B1 PHE 106 HA 0.05 0.05 0.28 -0.75 4.62 4.25 3ix9B1 PHE 106 HB2 -0.37 0.07 0.13 -0.04 3.15 2.95 3ix9B1 PHE 106 HB3 -0.50 0.02 -0.04 -0.04 3.06 2.49 3ix9B1 PHE 106 HD2 -0.12 -0.04 -0.12 -0.04 7.28 6.96 3ix9B1 PHE 106 HE2 0.15 0.08 -0.14 -0.04 7.38 7.44 3ix9B1 PHE 106 HZ 0.28 0.31 -0.18 -0.04 7.32 7.69 3ix9B1 GLN 107 H 0.02 0.46 -0.24 -0.55 8.47 8.17 3ix9B1 GLN 107 HA 0.07 0.04 0.40 -0.75 4.36 4.12 3ix9B1 GLN 107 HB2 -0.01 0.04 0.14 -0.04 2.15 2.27 3ix9B1 GLN 107 HB3 -0.01 -0.01 -0.01 -0.04 2.02 1.95 3ix9B1 GLN 107 HG2 -0.04 -0.04 0.02 -0.04 2.40 2.30 3ix9B1 GLN 107 HG3 -0.08 0.16 0.07 -0.04 2.39 2.50 3ix9B1 GLN 107 HE21 -0.03 -0.00 -0.01 -0.04 6.97 6.88 3ix9B1 GLN 107 HE22 -0.04 -0.04 -0.01 -0.04 7.69 7.57 3ix9B1 ALA 108 H 0.03 0.49 -0.13 -0.55 8.40 8.24 3ix9B1 ALA 108 HA -0.06 0.02 0.41 -0.75 4.34 3.96 3ix9B1 ALA 108 HB3 -0.15 -0.03 0.09 -0.04 1.41 1.29 3ix9B1 PHE 109 H 0.26 0.40 -0.30 -0.55 8.34 8.15 3ix9B1 PHE 109 HA 0.34 0.17 0.86 -0.75 4.62 5.24 3ix9B1 PHE 109 HB2 0.14 0.07 -0.00 -0.04 3.15 3.31 3ix9B1 PHE 109 HB3 0.17 -0.01 0.00 -0.04 3.06 3.19 3ix9B1 PHE 109 HD2 0.05 0.12 -0.05 -0.04 7.28 7.35 3ix9B1 PHE 109 HE2 -0.09 -0.03 -0.11 -0.04 7.38 7.10 3ix9B1 PHE 109 HZ -0.12 -0.05 -0.09 -0.04 7.32 7.03 3ix9B1 GLU 110 H 0.17 0.32 -0.26 -0.55 8.60 8.27 3ix9B1 GLU 110 HA 0.31 -0.01 0.30 -0.75 4.29 4.14 3ix9B1 GLU 110 HB2 0.23 0.00 0.12 -0.04 2.09 2.40 3ix9B1 GLU 110 HB3 -0.02 0.12 0.12 -0.04 1.99 2.17 3ix9B1 GLU 110 HG2 -0.23 0.04 -0.32 -0.04 2.34 1.80 3ix9B1 GLU 110 HG3 -0.60 -0.01 -0.02 -0.04 2.34 1.67 3ix9B1 PRO 111 HA -0.23 0.09 0.44 -0.51 4.44 4.23 3ix9B1 PRO 111 HB2 -1.32 0.02 -0.05 -0.04 2.28 0.88 3ix9B1 PRO 111 HB3 -0.38 -0.00 0.08 -0.04 2.02 1.69 3ix9B1 PRO 111 HG2 -0.29 0.02 0.02 -0.04 2.03 1.73 3ix9B1 PRO 111 HG3 -0.21 -0.00 0.02 -0.04 2.03 1.79 3ix9B1 PRO 111 HD2 -0.33 0.15 -0.27 -0.04 3.68 3.19 3ix9B1 PRO 111 HD3 -0.11 0.12 -0.05 -0.04 3.65 3.57 3ix9B1 TYR 112 H -0.17 0.45 -0.37 -0.55 8.29 7.64 3ix9B1 TYR 112 HA 0.07 0.21 0.83 -0.75 4.56 4.92 3ix9B1 TYR 112 HB2 0.17 0.01 0.03 -0.04 3.06 3.22 3ix9B1 TYR 112 HB3 0.07 -0.02 0.12 -0.04 2.98 3.11 3ix9B1 TYR 112 HD2 0.07 0.05 -0.03 -0.04 7.15 7.20 3ix9B1 TYR 112 HE2 -0.08 0.08 -0.00 -0.04 6.85 6.80 3ix9B1 LEU 113 H 0.16 0.34 -0.22 -0.55 8.37 8.10 3ix9B1 LEU 113 HA 0.18 0.06 0.59 -0.75 4.35 4.43 3ix9B1 LEU 113 HB2 0.46 0.06 0.07 -0.04 1.64 2.19 3ix9B1 LEU 113 HB3 0.31 -0.01 0.00 -0.04 1.64 1.90 3ix9B1 LEU 113 HG 0.30 0.17 -0.04 -0.04 1.64 2.03 3ix9B1 LEU 113 HD13 0.52 -0.02 -0.06 -0.04 0.93 1.32 3ix9B1 LEU 113 HD23 0.26 -0.05 -0.20 -0.04 0.89 0.86 3ix9B1 ASP 114 H 0.13 0.63 0.49 -0.55 8.40 9.10 3ix9B1 ASP 114 HA 0.14 0.12 0.70 -0.75 4.63 4.84 3ix9B1 ASP 114 HB2 0.08 0.05 0.20 -0.04 2.71 3.00 3ix9B1 ASP 114 HB3 0.10 -0.01 0.12 -0.04 2.70 2.86 3ix9B1 GLU 115 H 0.21 0.27 0.27 -0.55 8.60 8.80 3ix9B1 GLU 115 HA 0.38 0.18 0.75 -0.75 4.29 4.85 3ix9B1 GLU 115 HB2 0.16 0.07 -0.14 -0.04 2.09 2.15 3ix9B1 GLU 115 HB3 0.11 -0.06 -0.14 -0.04 1.99 1.86 3ix9B1 GLU 115 HG2 0.09 -0.04 -0.32 -0.04 2.34 2.02 3ix9B1 GLU 115 HG3 0.15 0.14 -0.07 -0.04 2.34 2.51 3ix9B1 VAL 116 H 0.03 0.70 0.38 -0.55 8.24 8.81 3ix9B1 VAL 116 HA 0.01 0.29 1.01 -0.75 4.13 4.68 3ix9B1 VAL 116 HB -0.09 -0.03 -0.03 -0.04 2.12 1.94 3ix9B1 VAL 116 HG13 -0.33 -0.01 -0.23 -0.04 0.97 0.36 3ix9B1 VAL 116 HG23 -0.26 0.00 -0.07 -0.04 0.95 0.58 3ix9B1 ILE 117 H -0.21 0.68 0.32 -0.55 8.25 8.48 3ix9B1 ILE 117 HA -0.46 0.29 1.04 -0.75 4.18 4.30 3ix9B1 ILE 117 HB -0.19 -0.03 0.19 -0.04 1.89 1.82 3ix9B1 ILE 117 HG12 -0.47 -0.01 -0.07 -0.04 1.49 0.91 3ix9B1 ILE 117 HG13 -0.07 -0.05 -0.34 -0.04 1.21 0.71 3ix9B1 ILE 117 HG23 -0.59 -0.01 -0.17 -0.04 0.93 0.12 3ix9B1 ILE 117 HD13 0.04 0.01 -0.12 -0.04 0.88 0.77 3ix9B1 VAL 118 H -0.55 0.57 0.23 -0.55 8.24 7.94 3ix9B1 VAL 118 HA -1.25 0.27 1.14 -0.75 4.13 3.53 3ix9B1 VAL 118 HB -2.17 -0.02 -0.12 -0.04 2.12 -0.22 3ix9B1 VAL 118 HG13 -0.42 0.00 -0.00 -0.04 0.97 0.51 3ix9B1 VAL 118 HG23 -1.31 -0.02 -0.30 -0.04 0.95 -0.71 3ix9B1 THR 119 H -0.72 0.61 0.44 -0.55 8.28 8.05 3ix9B1 THR 119 HA -0.31 0.31 1.12 -0.75 4.39 4.76 3ix9B1 THR 119 HB -0.38 -0.10 0.26 -0.04 4.32 4.05 3ix9B1 THR 119 HG23 -0.39 -0.02 -0.23 -0.04 1.22 0.53 3ix9B1 HIS 120 H -0.05 0.78 0.35 -0.55 8.41 8.95 3ix9B1 HIS 120 HA -0.13 0.21 0.81 -0.75 4.63 4.77 3ix9B1 HIS 120 HB2 0.06 -0.09 0.19 -0.04 3.26 3.39 3ix9B1 HIS 120 HB3 0.01 0.03 -0.03 -0.04 3.20 3.17 3ix9B1 HIS 120 HD2 -0.09 0.02 -0.08 -0.04 6.97 6.77 3ix9B1 HIS 120 HE1 -0.07 0.01 -0.11 -0.04 7.75 7.53 3ix9B1 ILE 121 H -0.21 0.80 0.30 -0.55 8.25 8.60 3ix9B1 ILE 121 HA -0.07 0.11 0.71 -0.75 4.18 4.18 3ix9B1 ILE 121 HB -0.52 -0.07 0.02 -0.04 1.89 1.28 3ix9B1 ILE 121 HG12 -0.60 0.00 -0.16 -0.04 1.49 0.70 3ix9B1 ILE 121 HG13 -0.63 0.08 -0.12 -0.04 1.21 0.50 3ix9B1 ILE 121 HG23 -0.39 0.00 -0.21 -0.04 0.93 0.29 3ix9B1 ILE 121 HD13 -1.88 -0.02 -0.22 -0.04 0.88 -1.28 3ix9B1 HIS 122 H 0.08 0.63 0.19 -0.55 8.41 8.76 3ix9B1 HIS 122 HA -0.03 0.09 0.58 -0.75 4.63 4.52 3ix9B1 HIS 122 HB2 0.05 -0.01 0.19 -0.04 3.26 3.45 3ix9B1 HIS 122 HB3 0.05 -0.02 0.15 -0.04 3.20 3.34 3ix9B1 HIS 122 HD2 0.21 -0.02 -0.02 -0.04 6.97 7.10 3ix9B1 HIS 122 HE1 0.12 -0.01 -0.07 -0.04 7.75 7.75 3ix9B1 ALA 123 H -0.11 0.55 0.09 -0.55 8.40 8.39 3ix9B1 ALA 123 HA -0.09 0.14 0.49 -0.75 4.34 4.12 3ix9B1 ALA 123 HB3 -0.68 0.03 -0.10 -0.04 1.41 0.62 3ix9B1 ARG 124 H -0.09 0.29 0.13 -0.55 8.46 8.24 3ix9B1 ARG 124 HA -0.04 0.01 0.98 -0.75 4.34 4.53 3ix9B1 ARG 124 HB2 0.00 0.03 0.15 -0.04 1.90 2.04 3ix9B1 ARG 124 HB3 0.02 0.06 0.05 -0.04 1.80 1.89 3ix9B1 ARG 124 HG2 0.00 -0.06 0.06 -0.04 1.67 1.63 3ix9B1 ARG 124 HG3 -0.02 -0.05 -0.33 -0.04 1.67 1.23 3ix9B1 ARG 124 HD2 0.01 0.02 -0.03 -0.04 3.22 3.18 3ix9B1 ARG 124 HD3 0.03 0.02 -0.01 -0.04 3.22 3.21 3ix9B1 VAL 125 H 0.01 0.08 0.12 -0.55 8.24 7.90 3ix9B1 VAL 125 HA 0.05 0.23 0.90 -0.75 4.13 4.56 3ix9B1 VAL 125 HB 0.11 0.07 0.13 -0.04 2.12 2.39 3ix9B1 VAL 125 HG13 0.06 0.02 -0.16 -0.04 0.97 0.84 3ix9B1 VAL 125 HG23 0.20 -0.02 -0.21 -0.04 0.95 0.88 3ix9B1 GLU 126 H 0.05 0.19 0.16 -0.55 8.60 8.46 3ix9B1 GLU 126 HA 0.05 0.14 0.80 -0.75 4.29 4.53 3ix9B1 GLU 126 HB2 0.04 0.01 0.09 -0.04 2.09 2.18 3ix9B1 GLU 126 HB3 0.03 -0.00 0.10 -0.04 1.99 2.08 3ix9B1 GLU 126 HG2 0.06 0.02 0.07 -0.04 2.34 2.45 3ix9B1 GLU 126 HG3 0.04 0.01 0.01 -0.04 2.34 2.35 3ix9B1 GLY 127 H 0.03 0.29 0.23 -0.55 8.43 8.44 3ix9B1 GLY 127 HA2 -0.03 0.13 0.80 -0.51 4.01 4.39 3ix9B1 GLY 127 HA3 -0.11 0.01 0.33 -0.51 4.01 3.73 3ix9B1 ASP 128 H -0.01 0.31 0.46 -0.55 8.40 8.61 3ix9B1 ASP 128 HA 0.12 0.25 0.97 -0.75 4.63 5.23 3ix9B1 ASP 128 HB2 0.04 0.03 0.18 -0.04 2.71 2.93 3ix9B1 ASP 128 HB3 0.03 0.04 0.07 -0.04 2.70 2.80 3ix9B1 THR 129 H -0.00 0.41 0.21 -0.55 8.28 8.34 3ix9B1 THR 129 HA 0.14 0.21 0.95 -0.75 4.39 4.94 3ix9B1 THR 129 HB -0.00 -0.09 0.09 -0.04 4.32 4.27 3ix9B1 THR 129 HG23 0.03 0.00 -0.06 -0.04 1.22 1.16 3ix9B1 TYR 130 H 0.27 0.21 0.15 -0.55 8.29 8.37 3ix9B1 TYR 130 HA 0.09 0.08 1.07 -0.75 4.56 5.05 3ix9B1 TYR 130 HB2 0.03 -0.06 0.02 -0.04 3.06 3.01 3ix9B1 TYR 130 HB3 0.07 0.21 0.04 -0.04 2.98 3.26 3ix9B1 TYR 130 HD2 0.05 0.02 -0.29 -0.04 7.15 6.90 3ix9B1 TYR 130 HE2 0.04 0.09 -0.15 -0.04 6.85 6.80 3ix9B1 PHE 131 H 0.24 0.61 0.24 -0.55 8.34 8.88 3ix9B1 PHE 131 HA -0.20 -0.02 0.41 -0.75 4.62 4.06 3ix9B1 PHE 131 HB2 -0.21 0.01 0.04 -0.04 3.15 2.94 3ix9B1 PHE 131 HB3 -0.11 0.02 -0.02 -0.04 3.06 2.91 3ix9B1 PHE 131 HD2 -0.97 0.01 -0.17 -0.04 7.28 6.11 3ix9B1 PHE 131 HE2 -2.19 0.00 -0.12 -0.04 7.38 5.03 3ix9B1 PHE 131 HZ -2.51 0.02 -0.12 -0.04 7.32 4.67 3ix9B1 PRO 132 HA -0.12 -0.02 0.42 -0.51 4.44 4.21 3ix9B1 PRO 132 HB2 -0.25 0.02 0.10 -0.04 2.28 2.11 3ix9B1 PRO 132 HB3 -0.12 0.01 0.06 -0.04 2.02 1.94 3ix9B1 PRO 132 HG2 -0.39 0.05 0.02 -0.04 2.03 1.67 3ix9B1 PRO 132 HG3 -0.25 0.01 0.10 -0.04 2.03 1.86 3ix9B1 PRO 132 HD2 -2.75 0.13 0.12 -0.04 3.68 1.14 3ix9B1 PRO 132 HD3 -0.85 0.04 0.25 -0.04 3.65 3.05 3ix9B1 ALA 133 H 0.00 0.12 0.21 -0.55 8.40 8.19 3ix9B1 ALA 133 HA 0.12 0.15 0.41 -0.75 4.34 4.26 3ix9B1 ALA 133 HB3 0.03 0.01 0.10 -0.04 1.41 1.50 3ix9B1 GLU 134 H 0.03 -0.02 -0.27 -0.55 8.60 7.79 3ix9B1 GLU 134 HA 0.05 0.16 0.48 -0.75 4.29 4.23 3ix9B1 GLU 134 HB2 0.01 0.03 0.08 -0.04 2.09 2.17 3ix9B1 GLU 134 HB3 0.01 -0.05 0.03 -0.04 1.99 1.94 3ix9B1 GLU 134 HG2 0.01 0.06 -0.46 -0.04 2.34 1.92 3ix9B1 GLU 134 HG3 -0.01 0.02 -0.07 -0.04 2.34 2.24 3ix9B1 PHE 135 H 0.19 0.37 -0.55 -0.55 8.34 7.79 3ix9B1 PHE 135 HA 0.02 -0.00 0.39 -0.75 4.62 4.28 3ix9B1 PHE 135 HB2 -0.16 -0.09 0.04 -0.04 3.15 2.90 3ix9B1 PHE 135 HB3 0.20 0.09 0.03 -0.04 3.06 3.35 3ix9B1 PHE 135 HD2 0.05 -0.07 -0.33 -0.04 7.28 6.89 3ix9B1 PHE 135 HE2 0.04 0.02 -0.15 -0.04 7.38 7.25 3ix9B1 PHE 135 HZ 0.03 0.05 -0.11 -0.04 7.32 7.24 3ix9B1 ASP 136 H -0.31 0.15 0.13 -0.55 8.40 7.83 3ix9B1 ASP 136 HA 0.11 0.11 0.57 -0.75 4.63 4.66 3ix9B1 ASP 136 HB2 -0.06 0.09 0.14 -0.04 2.71 2.85 3ix9B1 ASP 136 HB3 -0.07 0.02 0.23 -0.04 2.70 2.84 3ix9B1 LEU 137 H 0.30 0.37 0.16 -0.55 8.37 8.65 3ix9B1 LEU 137 HA 0.56 0.12 0.37 -0.75 4.35 4.65 3ix9B1 LEU 137 HB2 0.24 0.01 0.02 -0.04 1.64 1.87 3ix9B1 LEU 137 HB3 0.25 0.01 0.02 -0.04 1.64 1.88 3ix9B1 LEU 137 HG 0.21 -0.01 -0.06 -0.04 1.64 1.73 3ix9B1 LEU 137 HD13 0.29 -0.01 -0.14 -0.04 0.93 1.03 3ix9B1 LEU 137 HD23 0.45 -0.02 -0.11 -0.04 0.89 1.17 3ix9B1 SER 138 H 0.16 0.04 -0.32 -0.55 8.46 7.79 3ix9B1 SER 138 HA 0.13 0.15 0.44 -0.75 4.49 4.46 3ix9B1 SER 138 HB2 0.05 0.03 0.07 -0.04 3.95 4.07 3ix9B1 SER 138 HB3 0.08 -0.04 0.06 -0.04 3.93 3.99 3ix9B1 LEU 139 H 0.10 0.21 -0.34 -0.55 8.37 7.80 3ix9B1 LEU 139 HA -0.08 0.07 0.44 -0.75 4.35 4.03 3ix9B1 LEU 139 HB2 -0.32 0.09 -0.00 -0.04 1.64 1.36 3ix9B1 LEU 139 HB3 -0.33 0.03 0.15 -0.04 1.64 1.45 3ix9B1 LEU 139 HG -0.13 0.02 0.04 -0.04 1.64 1.53 3ix9B1 LEU 139 HD13 -0.06 -0.01 -0.04 -0.04 0.93 0.78 3ix9B1 LEU 139 HD23 -0.02 -0.01 0.04 -0.04 0.89 0.86 3ix9B1 PHE 140 H 0.26 0.29 -0.70 -0.55 8.34 7.64 3ix9B1 PHE 140 HA 0.07 0.22 0.95 -0.75 4.62 5.10 3ix9B1 PHE 140 HB2 0.14 0.10 -0.06 -0.04 3.15 3.28 3ix9B1 PHE 140 HB3 0.10 -0.06 -0.23 -0.04 3.06 2.83 3ix9B1 PHE 140 HD2 0.15 -0.01 -0.33 -0.04 7.28 7.05 3ix9B1 PHE 140 HE2 0.09 0.01 -0.32 -0.04 7.38 7.12 3ix9B1 PHE 140 HZ 0.15 0.08 -0.14 -0.04 7.32 7.37 3ix9B1 GLU 141 H 0.20 0.69 0.24 -0.55 8.60 9.18 3ix9B1 GLU 141 HA 0.11 0.14 0.91 -0.75 4.29 4.69 3ix9B1 GLU 141 HB2 0.06 0.02 0.00 -0.04 2.09 2.13 3ix9B1 GLU 141 HB3 0.06 0.02 -0.10 -0.04 1.99 1.93 3ix9B1 GLU 141 HG2 0.07 0.17 -0.04 -0.04 2.34 2.49 3ix9B1 GLU 141 HG3 0.09 -0.15 -0.00 -0.04 2.34 2.23 3ix9B1 THR 142 H 0.08 0.13 0.12 -0.55 8.28 8.06 3ix9B1 THR 142 HA 0.09 0.10 0.56 -0.75 4.39 4.39 3ix9B1 THR 142 HB 0.05 -0.01 0.12 -0.04 4.32 4.45 3ix9B1 THR 142 HG23 0.06 -0.00 -0.16 -0.04 1.22 1.08 3ix9B1 VAL 143 H 0.11 0.84 0.63 -0.55 8.24 9.27 3ix9B1 VAL 143 HA 0.05 0.15 0.86 -0.75 4.13 4.44 3ix9B1 VAL 143 HB 0.05 -0.02 0.10 -0.04 2.12 2.20 3ix9B1 VAL 143 HG13 0.09 0.01 0.04 -0.04 0.97 1.07 3ix9B1 VAL 143 HG23 0.11 0.07 -0.07 -0.04 0.95 1.01 3ix9B1 SER 144 H 0.11 0.33 0.37 -0.55 8.46 8.73 3ix9B1 SER 144 HA 0.03 0.10 0.48 -0.75 4.49 4.34 3ix9B1 SER 144 HB2 -0.04 -0.00 0.15 -0.04 3.95 4.02 3ix9B1 SER 144 HB3 -0.03 0.19 -0.08 -0.04 3.93 3.96 3ix9B1 SER 145 H 0.04 0.32 0.26 -0.55 8.46 8.54 3ix9B1 SER 145 HA 0.18 0.33 0.74 -0.75 4.49 4.97 3ix9B1 SER 145 HB2 0.10 -0.01 0.06 -0.04 3.95 4.06 3ix9B1 SER 145 HB3 0.09 0.01 -0.11 -0.04 3.93 3.88 3ix9B1 LYS 146 H 0.12 0.38 0.32 -0.55 8.42 8.70 3ix9B1 LYS 146 HA 0.00 0.10 0.77 -0.75 4.32 4.44 3ix9B1 LYS 146 HB2 -0.00 0.09 -0.15 -0.04 1.87 1.76 3ix9B1 LYS 146 HB3 0.11 -0.04 0.01 -0.04 1.79 1.83 3ix9B1 LYS 146 HG2 -0.72 0.04 -0.31 -0.04 1.46 0.43 3ix9B1 LYS 146 HG3 -0.21 -0.02 0.10 -0.04 1.46 1.29 3ix9B1 LYS 146 HD2 -0.12 0.02 -0.02 -0.04 1.69 1.52 3ix9B1 LYS 146 HD3 -0.21 -0.03 -0.08 -0.04 1.68 1.33 3ix9B1 LYS 146 HE2 -0.28 0.01 0.01 -0.04 2.99 2.70 3ix9B1 LYS 146 HE3 -0.19 -0.01 -0.02 -0.04 2.99 2.73 3ix9B1 PHE 147 H 0.02 0.18 0.18 -0.55 8.34 8.18 3ix9B1 PHE 147 HA -0.09 0.16 0.91 -0.75 4.62 4.84 3ix9B1 PHE 147 HB2 -0.08 -0.01 0.06 -0.04 3.15 3.08 3ix9B1 PHE 147 HB3 -0.14 -0.00 0.12 -0.04 3.06 3.00 3ix9B1 PHE 147 HD2 -0.10 -0.02 -0.15 -0.04 7.28 6.96 3ix9B1 PHE 147 HE2 -0.14 -0.02 -0.09 -0.04 7.38 7.09 3ix9B1 PHE 147 HZ -0.08 -0.02 -0.01 -0.04 7.32 7.17 3ix9B1 TYR 148 H -0.84 0.72 0.37 -0.55 8.29 8.00 3ix9B1 TYR 148 HA -0.41 0.12 0.88 -0.75 4.56 4.39 3ix9B1 TYR 148 HB2 -1.94 0.02 0.19 -0.04 3.06 1.29 3ix9B1 TYR 148 HB3 -0.89 0.01 -0.04 -0.04 2.98 2.02 3ix9B1 TYR 148 HD2 -0.34 0.05 -0.08 -0.04 7.15 6.74 3ix9B1 TYR 148 HE2 -0.03 0.00 -0.08 -0.04 6.85 6.70 3ix9B1 THR 149 H -0.20 0.16 0.11 -0.55 8.28 7.80 3ix9B1 THR 149 HA -0.18 -0.02 0.56 -0.75 4.39 3.99 3ix9B1 THR 149 HB -0.03 -0.00 0.12 -0.04 4.32 4.37 3ix9B1 THR 149 HG23 0.04 0.07 -0.02 -0.04 1.22 1.28 3ix9B1 LYS 150 H -0.07 -0.00 0.15 -0.55 8.42 7.94 3ix9B1 LYS 150 HA -0.05 0.18 0.32 -0.75 4.32 4.02 3ix9B1 LYS 150 HB2 -0.01 0.14 -0.13 -0.04 1.87 1.83 3ix9B1 LYS 150 HB3 -0.00 -0.16 -0.25 -0.04 1.79 1.34 3ix9B1 LYS 150 HG2 0.01 -0.12 -0.04 -0.04 1.46 1.28 3ix9B1 LYS 150 HG3 0.00 0.01 -0.37 -0.04 1.46 1.06 3ix9B1 LYS 150 HD2 0.04 0.20 -0.03 -0.04 1.69 1.85 3ix9B1 LYS 150 HD3 0.06 -0.10 0.02 -0.04 1.68 1.62 3ix9B1 LYS 150 HE2 0.04 -0.05 -0.02 -0.04 2.99 2.92 3ix9B1 LYS 150 HE3 0.03 0.01 -0.05 -0.04 2.99 2.94 3ix9B1 ASP 151 H -0.01 0.44 0.03 -0.55 8.40 8.30 3ix9B1 ASP 151 HA -0.00 0.15 0.41 -0.75 4.63 4.43 3ix9B1 ASP 151 HB2 -0.00 -0.16 0.18 -0.04 2.71 2.69 3ix9B1 ASP 151 HB3 -0.01 0.23 -0.07 -0.04 2.70 2.82 3ix9B1 GLU 152 H 0.00 0.17 0.11 -0.55 8.60 8.33 3ix9B1 GLU 152 HA -0.00 0.11 0.34 -0.75 4.29 3.99 3ix9B1 GLU 152 HB2 0.00 0.04 0.13 -0.04 2.09 2.22 3ix9B1 GLU 152 HB3 0.01 -0.07 0.17 -0.04 1.99 2.05 3ix9B1 GLU 152 HG2 0.01 0.01 -0.01 -0.04 2.34 2.30 3ix9B1 GLU 152 HG3 0.01 0.04 -0.29 -0.04 2.34 2.06 3ix9B1 LYS 153 H 0.01 0.04 -0.10 -0.55 8.42 7.82 3ix9B1 LYS 153 HA 0.03 0.20 0.58 -0.75 4.32 4.37 3ix9B1 LYS 153 HB2 0.01 -0.03 0.01 -0.04 1.87 1.83 3ix9B1 LYS 153 HB3 0.03 0.00 0.09 -0.04 1.79 1.87 3ix9B1 LYS 153 HG2 0.04 0.06 0.01 -0.04 1.46 1.53 3ix9B1 LYS 153 HG3 0.02 -0.09 -0.01 -0.04 1.46 1.35 3ix9B1 LYS 153 HD2 0.02 -0.01 -0.00 -0.04 1.69 1.66 3ix9B1 LYS 153 HD3 0.03 0.01 0.00 -0.04 1.68 1.68 3ix9B1 LYS 153 HE2 0.03 0.03 -0.01 -0.04 2.99 3.00 3ix9B1 LYS 153 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.94 3ix9B1 ASN 154 H -0.01 0.11 -0.55 -0.55 8.53 7.54 3ix9B1 ASN 154 HA -0.03 0.19 0.79 -0.75 4.76 4.96 3ix9B1 ASN 154 HB2 0.03 -0.00 0.11 -0.04 2.88 2.98 3ix9B1 ASN 154 HB3 0.10 0.07 0.09 -0.04 2.79 3.02 3ix9B1 ASN 154 HD21 0.01 0.01 -0.16 -0.04 7.03 6.85 3ix9B1 ASN 154 HD22 0.02 -0.01 -0.18 -0.04 7.74 7.52 3ix9B1 PRO 155 HA -0.10 0.10 0.35 -0.51 4.44 4.29 3ix9B1 PRO 155 HB2 -0.42 -0.01 0.06 -0.04 2.28 1.87 3ix9B1 PRO 155 HB3 -0.15 0.08 0.12 -0.04 2.02 2.03 3ix9B1 PRO 155 HG2 -0.53 -0.04 0.01 -0.04 2.03 1.43 3ix9B1 PRO 155 HG3 -0.18 0.05 0.06 -0.04 2.03 1.92 3ix9B1 PRO 155 HD2 -0.07 0.16 0.17 -0.04 3.68 3.90 3ix9B1 PRO 155 HD3 -0.05 0.22 -0.20 -0.04 3.65 3.58 3ix9B1 TYR 156 H -0.03 0.12 -0.45 -0.55 8.29 7.38 3ix9B1 TYR 156 HA 0.01 0.20 1.01 -0.75 4.56 5.03 3ix9B1 TYR 156 HB2 -0.05 -0.07 -0.08 -0.04 3.06 2.82 3ix9B1 TYR 156 HB3 -0.02 0.09 -0.11 -0.04 2.98 2.90 3ix9B1 TYR 156 HD2 -0.00 0.04 -0.07 -0.04 7.15 7.07 3ix9B1 TYR 156 HE2 0.12 0.00 -0.03 -0.04 6.85 6.91 3ix9B1 ASP 157 H 0.09 0.14 0.21 -0.55 8.40 8.30 3ix9B1 ASP 157 HA -0.27 0.18 0.60 -0.75 4.63 4.38 3ix9B1 ASP 157 HB2 -0.07 -0.02 0.16 -0.04 2.71 2.74 3ix9B1 ASP 157 HB3 -0.60 0.05 0.13 -0.04 2.70 2.24 3ix9B1 PHE 158 H -0.89 0.54 0.38 -0.55 8.34 7.82 3ix9B1 PHE 158 HA -0.41 0.14 0.59 -0.75 4.62 4.19 3ix9B1 PHE 158 HB2 -0.29 0.02 -0.11 -0.04 3.15 2.72 3ix9B1 PHE 158 HB3 -0.28 0.02 -0.08 -0.04 3.06 2.68 3ix9B1 PHE 158 HD2 -0.30 0.13 -0.33 -0.04 7.28 6.74 3ix9B1 PHE 158 HE2 -0.65 -0.01 -0.15 -0.04 7.38 6.53 3ix9B1 PHE 158 HZ -0.50 -0.03 -0.35 -0.04 7.32 6.41 3ix9B1 THR 159 H 0.07 0.62 0.33 -0.55 8.28 8.75 3ix9B1 THR 159 HA 0.02 0.29 1.15 -0.75 4.39 5.09 3ix9B1 THR 159 HB 0.23 -0.02 0.10 -0.04 4.32 4.60 3ix9B1 THR 159 HG23 0.14 0.01 -0.21 -0.04 1.22 1.12 3ix9B1 ILE 160 H 0.14 0.51 0.32 -0.55 8.25 8.67 3ix9B1 ILE 160 HA -0.14 0.28 1.10 -0.75 4.18 4.66 3ix9B1 ILE 160 HB 0.09 -0.03 0.12 -0.04 1.89 2.02 3ix9B1 ILE 160 HG12 -0.33 0.01 -0.18 -0.04 1.49 0.94 3ix9B1 ILE 160 HG13 -0.03 -0.06 -0.25 -0.04 1.21 0.83 3ix9B1 ILE 160 HG23 -0.45 0.01 -0.26 -0.04 0.93 0.20 3ix9B1 ILE 160 HD13 -0.81 0.01 -0.11 -0.04 0.88 -0.08 3ix9B1 GLN 161 H -0.16 0.76 0.33 -0.55 8.47 8.86 3ix9B1 GLN 161 HA 0.11 0.25 1.18 -0.75 4.36 5.14 3ix9B1 GLN 161 HB2 0.00 0.01 0.14 -0.04 2.15 2.26 3ix9B1 GLN 161 HB3 0.03 0.02 -0.08 -0.04 2.02 1.95 3ix9B1 GLN 161 HG2 0.07 0.03 -0.04 -0.04 2.40 2.41 3ix9B1 GLN 161 HG3 0.11 -0.07 -0.18 -0.04 2.39 2.21 3ix9B1 GLN 161 HE21 -0.02 0.01 -0.06 -0.04 6.97 6.86 3ix9B1 GLN 161 HE22 0.02 0.00 -0.08 -0.04 7.69 7.59 3ix9B1 TYR 162 H 0.27 0.76 0.41 -0.55 8.29 9.18 3ix9B1 TYR 162 HA -0.02 0.21 0.95 -0.75 4.56 4.95 3ix9B1 TYR 162 HB2 0.03 -0.07 0.22 -0.04 3.06 3.19 3ix9B1 TYR 162 HB3 0.04 0.04 0.02 -0.04 2.98 3.04 3ix9B1 TYR 162 HD2 0.04 0.03 -0.16 -0.04 7.15 7.02 3ix9B1 TYR 162 HE2 0.07 0.01 -0.14 -0.04 6.85 6.75 3ix9B1 ARG 163 H 0.04 0.77 0.36 -0.55 8.46 9.08 3ix9B1 ARG 163 HA 0.14 0.24 1.11 -0.75 4.34 5.09 3ix9B1 ARG 163 HB2 0.10 -0.04 -0.01 -0.04 1.90 1.90 3ix9B1 ARG 163 HB3 0.18 -0.01 -0.39 -0.04 1.80 1.55 3ix9B1 ARG 163 HG2 0.06 -0.05 -0.46 -0.04 1.67 1.18 3ix9B1 ARG 163 HG3 -0.05 0.07 -0.30 -0.04 1.67 1.35 3ix9B1 ARG 163 HD2 0.01 -0.04 -0.16 -0.04 3.22 3.00 3ix9B1 ARG 163 HD3 0.04 0.02 -0.17 -0.04 3.22 3.08 3ix9B1 LYS 164 H 0.16 0.41 0.30 -0.55 8.42 8.75 3ix9B1 LYS 164 HA 0.25 0.19 0.99 -0.75 4.32 5.00 3ix9B1 LYS 164 HB2 0.10 -0.02 0.07 -0.04 1.87 1.98 3ix9B1 LYS 164 HB3 0.10 0.11 0.12 -0.04 1.79 2.08 3ix9B1 LYS 164 HG2 0.14 0.01 -0.09 -0.04 1.46 1.48 3ix9B1 LYS 164 HG3 0.12 -0.07 -0.04 -0.04 1.46 1.42 3ix9B1 LYS 164 HD2 0.08 0.07 0.00 -0.04 1.69 1.80 3ix9B1 LYS 164 HD3 0.08 -0.01 -0.04 -0.04 1.68 1.67 3ix9B1 LYS 164 HE2 0.05 0.00 -0.01 -0.04 2.99 2.99 3ix9B1 LYS 164 HE3 0.06 -0.04 -0.01 -0.04 2.99 2.96 3ix9B1 ARG 165 H 0.14 0.51 0.31 -0.55 8.46 8.86 3ix9B1 ARG 165 HA -0.49 0.09 0.58 -0.75 4.34 3.77 3ix9B1 ARG 165 HB2 -0.14 0.06 0.09 -0.04 1.90 1.87 3ix9B1 ARG 165 HB3 -0.04 -0.06 0.23 -0.04 1.80 1.89 3ix9B1 ARG 165 HG2 -0.18 0.15 -0.16 -0.04 1.67 1.44 3ix9B1 ARG 165 HG3 -0.49 -0.02 0.05 -0.04 1.67 1.17 3ix9B1 ARG 165 HD2 -0.05 -0.07 0.04 -0.04 3.22 3.10 3ix9B1 ARG 165 HD3 -0.11 -0.08 0.01 -0.04 3.22 3.00 3ix9B1 LYS 166 H -0.17 0.66 0.41 -0.55 8.42 8.76 3ix9B1 LYS 166 HA -0.02 -0.05 0.39 -0.75 4.32 3.89 3ix9B1 LYS 166 HB2 -0.08 0.15 0.10 -0.04 1.87 1.99 3ix9B1 LYS 166 HB3 -0.04 -0.03 -0.07 -0.04 1.79 1.60 3ix9B1 LYS 166 HG2 0.00 -0.07 -0.02 -0.04 1.46 1.34 3ix9B1 LYS 166 HG3 0.01 0.02 -0.24 -0.04 1.46 1.21 3ix9B1 LYS 166 HD2 -0.00 0.14 -0.05 -0.04 1.69 1.73 3ix9B1 LYS 166 HD3 -0.01 -0.04 -0.04 -0.04 1.68 1.55 3ix9B1 LYS 166 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.89 3ix9B1 LYS 166 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.89 3ix9B1 GLU 167 H -0.01 0.07 0.09 -0.55 8.60 8.21 3ix9B1 GLU 167 HA -0.02 0.16 0.23 -0.75 4.29 3.90 3ix9B1 GLU 167 HB2 -0.00 -0.04 0.11 -0.04 2.09 2.11 3ix9B1 GLU 167 HB3 -0.01 -0.01 0.08 -0.04 1.99 2.01 3ix9B1 GLU 167 HG2 0.00 0.04 0.07 -0.04 2.34 2.41 3ix9B1 GLU 167 HG3 0.00 -0.03 0.05 -0.04 2.34 2.32