============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. TYR 5 0.840 -2.229 37.780 25.917 -99.200 -91.000 TYR 24 0.840 -14.277 18.129 -0.788 -99.200 -91.000 TYR 43 0.840 -20.912 2.883 4.479 -99.200 -91.000 PHE 47 1.000 -26.201 -5.172 21.682 -99.200 -91.000 TYR 109 0.840 1.318 26.148 16.770 -99.200 -91.000 PHE 110 1.000 -3.474 24.730 13.439 -99.200 -91.000 TYR 116 0.840 5.149 38.725 0.142 -99.200 -91.000 PHE 145 1.000 5.281 51.828 7.018 -99.200 -91.000 PHE 150 1.000 -3.319 44.878 19.662 -99.200 -91.000 HIS 151 0.900 2.810 50.186 17.631 -99.200 -91.000 TYR 163 0.840 -4.782 42.454 13.683 -99.200 -91.000 PHE 168 1.000 -1.039 39.387 14.563 -99.200 -91.000 TYR 173 0.840 15.406 43.582 19.919 -99.200 -91.000 PHE 178 1.000 9.104 30.398 20.719 -99.200 -91.000 PHE 181 1.000 3.422 31.546 15.501 -99.200 -91.000 HIS 182 0.900 4.449 29.399 20.738 -99.200 -91.000 PHE 184 1.000 -1.099 39.619 21.198 -99.200 -91.000 HIS 187 0.900 -3.604 31.759 21.321 -99.200 -91.000 TYR 198 0.840 -5.238 26.789 19.226 -99.200 -91.000 TYR 217 0.840 -0.222 37.420 29.785 -99.200 -91.000 PHE 219 1.000 6.267 32.949 25.632 -99.200 -91.000 TYR 224 0.840 5.864 18.806 31.759 -99.200 -91.000 TYR 248 0.840 3.262 29.648 26.097 -99.200 -91.000 TYR 258 0.840 2.924 32.067 39.288 -99.200 -91.000 TRP 265 1.040 -3.078 25.816 35.094 -99.200 -91.000 TRP6 265 1.020 -3.590 23.536 34.787 -99.200 -91.000 TYR 269 0.840 8.205 26.527 23.662 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xi8A1 ARG 6 HA 0.02 -0.11 0.18 -0.75 4.34 3.68 1xi8A1 LEU 7 H 0.03 0.01 0.04 -0.55 8.37 7.90 1xi8A1 LEU 7 HA 0.04 0.23 0.20 -0.75 4.35 4.08 1xi8A1 LEU 7 HB2 0.04 -0.07 -0.08 -0.04 1.64 1.49 1xi8A1 LEU 7 HB3 0.05 -0.06 -0.36 -0.04 1.64 1.23 1xi8A1 LEU 7 HG 0.03 -0.03 -0.03 -0.04 1.64 1.57 1xi8A1 LEU 7 HD13 0.04 0.04 -0.10 -0.04 0.93 0.88 1xi8A1 LEU 7 HD23 0.03 0.01 -0.20 -0.04 0.89 0.68 1xi8A1 THR 8 H 0.05 0.59 0.30 -0.55 8.28 8.67 1xi8A1 THR 8 HA 0.00 0.16 0.72 -0.75 4.39 4.51 1xi8A1 THR 8 HB -0.10 -0.04 0.12 -0.04 4.32 4.25 1xi8A1 THR 8 HG23 -0.15 0.00 -0.06 -0.04 1.22 0.98 1xi8A1 PRO 9 HA 0.04 0.06 0.54 -0.51 4.44 4.58 1xi8A1 PRO 9 HB2 -0.01 -0.15 0.01 -0.04 2.28 2.09 1xi8A1 PRO 9 HB3 0.03 0.08 0.09 -0.04 2.02 2.18 1xi8A1 PRO 9 HG2 -0.01 0.03 0.09 -0.04 2.03 2.10 1xi8A1 PRO 9 HG3 0.01 0.14 0.08 -0.04 2.03 2.22 1xi8A1 PRO 9 HD2 -0.04 0.02 0.20 -0.04 3.68 3.82 1xi8A1 PRO 9 HD3 -0.00 0.29 0.29 -0.04 3.65 4.19 1xi8A1 TYR 10 H 0.09 0.16 0.15 -0.55 8.29 8.14 1xi8A1 TYR 10 HA -0.09 0.10 0.21 -0.75 4.56 4.03 1xi8A1 TYR 10 HB2 -0.37 0.01 0.08 -0.04 3.06 2.74 1xi8A1 TYR 10 HB3 -0.59 -0.03 0.11 -0.04 2.98 2.44 1xi8A1 TYR 10 HD2 -0.68 -0.04 -0.05 -0.04 7.15 6.34 1xi8A1 TYR 10 HE2 -0.87 0.09 -0.07 -0.04 6.85 5.97 1xi8A1 GLU 11 H -0.17 0.10 -0.09 -0.55 8.60 7.88 1xi8A1 GLU 11 HA -0.66 0.10 0.32 -0.75 4.29 3.30 1xi8A1 GLU 11 HB2 -0.11 -0.03 0.07 -0.04 2.09 1.98 1xi8A1 GLU 11 HB3 -0.16 0.07 -0.03 -0.04 1.99 1.83 1xi8A1 GLU 11 HG2 -0.17 0.06 0.01 -0.04 2.34 2.20 1xi8A1 GLU 11 HG3 -0.23 -0.04 -0.00 -0.04 2.34 2.03 1xi8A1 GLU 12 H -0.13 0.07 -0.20 -0.55 8.60 7.78 1xi8A1 GLU 12 HA -0.10 0.05 0.48 -0.75 4.29 3.97 1xi8A1 GLU 12 HB2 -0.06 -0.07 0.10 -0.04 2.09 2.01 1xi8A1 GLU 12 HB3 -0.09 0.16 0.12 -0.04 1.99 2.14 1xi8A1 GLU 12 HG2 -0.06 0.05 -0.13 -0.04 2.34 2.16 1xi8A1 GLU 12 HG3 -0.04 -0.01 0.03 -0.04 2.34 2.28 1xi8A1 ALA 13 H -0.21 0.61 -0.17 -0.55 8.40 8.08 1xi8A1 ALA 13 HA -0.53 0.04 0.40 -0.75 4.34 3.50 1xi8A1 ALA 13 HB3 -0.49 0.02 -0.06 -0.04 1.41 0.83 1xi8A1 LEU 14 H -0.36 0.70 0.01 -0.55 8.37 8.17 1xi8A1 LEU 14 HA 0.13 0.03 0.38 -0.75 4.35 4.13 1xi8A1 LEU 14 HB2 -0.97 0.03 0.07 -0.04 1.64 0.74 1xi8A1 LEU 14 HB3 -0.57 0.00 0.12 -0.04 1.64 1.15 1xi8A1 LEU 14 HG -0.21 -0.04 -0.23 -0.04 1.64 1.12 1xi8A1 LEU 14 HD13 -0.13 0.05 0.09 -0.04 0.93 0.90 1xi8A1 LEU 14 HD23 -0.45 -0.00 -0.03 -0.04 0.89 0.37 1xi8A1 SER 15 H -0.17 0.56 -0.12 -0.55 8.46 8.19 1xi8A1 SER 15 HA -0.07 0.02 0.47 -0.75 4.49 4.16 1xi8A1 SER 15 HB2 -0.05 -0.02 0.05 -0.04 3.95 3.88 1xi8A1 SER 15 HB3 -0.09 -0.04 0.09 -0.04 3.93 3.85 1xi8A1 ILE 16 H -0.02 0.35 -0.43 -0.55 8.25 7.60 1xi8A1 ILE 16 HA 0.05 0.04 0.50 -0.75 4.18 4.01 1xi8A1 ILE 16 HB 0.13 0.19 0.16 -0.04 1.89 2.33 1xi8A1 ILE 16 HG12 0.07 -0.05 0.03 -0.04 1.49 1.49 1xi8A1 ILE 16 HG13 0.01 0.09 0.04 -0.04 1.21 1.32 1xi8A1 ILE 16 HG23 0.31 -0.02 -0.18 -0.04 0.93 1.00 1xi8A1 ILE 16 HD13 0.07 -0.02 -0.06 -0.04 0.88 0.83 1xi8A1 VAL 17 H 0.11 0.38 -0.16 -0.55 8.24 8.03 1xi8A1 VAL 17 HA -0.29 0.02 0.41 -0.75 4.13 3.51 1xi8A1 VAL 17 HB -0.48 -0.04 -0.03 -0.04 2.12 1.52 1xi8A1 VAL 17 HG13 0.22 0.04 -0.05 -0.04 0.97 1.14 1xi8A1 VAL 17 HG23 0.19 0.08 0.04 -0.04 0.95 1.21 1xi8A1 LEU 18 H -0.01 0.50 -0.04 -0.55 8.37 8.27 1xi8A1 LEU 18 HA -0.02 0.06 0.29 -0.75 4.35 3.93 1xi8A1 LEU 18 HB2 -0.03 -0.01 0.09 -0.04 1.64 1.64 1xi8A1 LEU 18 HB3 -0.01 0.01 0.03 -0.04 1.64 1.62 1xi8A1 LEU 18 HG -0.02 0.21 0.03 -0.04 1.64 1.81 1xi8A1 LEU 18 HD13 -0.07 -0.03 -0.07 -0.04 0.93 0.72 1xi8A1 LEU 18 HD23 0.04 -0.02 -0.19 -0.04 0.89 0.67 1xi8A1 ASN 19 H -0.01 0.46 -0.29 -0.55 8.53 8.15 1xi8A1 ASN 19 HA -0.00 0.10 0.48 -0.75 4.76 4.58 1xi8A1 ASN 19 HB2 -0.00 0.18 0.17 -0.04 2.88 3.18 1xi8A1 ASN 19 HB3 0.01 -0.01 0.01 -0.04 2.79 2.76 1xi8A1 ASN 19 HD21 0.00 -0.06 0.04 -0.04 7.03 6.96 1xi8A1 ASN 19 HD22 0.01 0.02 0.01 -0.04 7.74 7.73 1xi8A1 ASP 20 H 0.01 0.31 -0.49 -0.55 8.40 7.68 1xi8A1 ASP 20 HA 0.04 0.06 0.67 -0.75 4.63 4.65 1xi8A1 ASP 20 HB2 0.10 0.02 0.11 -0.04 2.71 2.90 1xi8A1 ASP 20 HB3 0.10 0.09 0.10 -0.04 2.70 2.95 1xi8A1 LEU 21 H 0.00 0.39 -0.45 -0.55 8.37 7.76 1xi8A1 LEU 21 HA 0.03 0.09 0.95 -0.75 4.35 4.65 1xi8A1 LEU 21 HB2 -0.01 0.06 0.10 -0.04 1.64 1.76 1xi8A1 LEU 21 HB3 0.01 0.02 -0.08 -0.04 1.64 1.55 1xi8A1 LEU 21 HG -0.06 0.20 -0.11 -0.04 1.64 1.63 1xi8A1 LEU 21 HD13 -0.02 -0.03 -0.08 -0.04 0.93 0.76 1xi8A1 LEU 21 HD23 0.07 0.01 -0.05 -0.04 0.89 0.87 1xi8A1 LYS 22 H 0.01 0.15 0.12 -0.55 8.42 8.15 1xi8A1 LYS 22 HA 0.00 0.14 0.88 -0.75 4.32 4.59 1xi8A1 GLU 23 H -0.01 0.06 0.12 -0.55 8.60 8.23 1xi8A1 GLU 23 HA -0.01 0.13 0.52 -0.75 4.29 4.18 1xi8A1 GLU 23 HB2 -0.02 0.06 0.14 -0.04 2.09 2.22 1xi8A1 GLU 23 HB3 -0.01 -0.17 0.09 -0.04 1.99 1.86 1xi8A1 GLU 23 HG2 -0.02 0.01 -0.36 -0.04 2.34 1.93 1xi8A1 GLU 23 HG3 -0.03 0.23 -0.14 -0.04 2.34 2.36 1xi8A1 ILE 24 H -0.01 0.57 0.42 -0.55 8.25 8.67 1xi8A1 ILE 24 HA -0.00 -0.04 0.66 -0.75 4.18 4.04 1xi8A1 ILE 24 HB -0.01 0.20 0.23 -0.04 1.89 2.27 1xi8A1 ILE 24 HG12 0.01 -0.08 0.11 -0.04 1.49 1.49 1xi8A1 ILE 24 HG13 0.01 0.07 0.15 -0.04 1.21 1.40 1xi8A1 ILE 24 HG23 -0.00 -0.00 -0.04 -0.04 0.93 0.84 1xi8A1 ILE 24 HD13 0.02 0.00 0.03 -0.04 0.88 0.89 1xi8A1 GLU 25 H -0.00 0.08 0.17 -0.55 8.60 8.30 1xi8A1 GLU 25 HA -0.02 0.32 0.91 -0.75 4.29 4.75 1xi8A1 GLU 25 HB2 -0.00 -0.06 0.10 -0.04 2.09 2.08 1xi8A1 GLU 25 HB3 -0.01 -0.05 0.18 -0.04 1.99 2.07 1xi8A1 GLU 25 HG2 -0.01 0.19 -0.21 -0.04 2.34 2.26 1xi8A1 GLU 25 HG3 -0.01 -0.09 -0.01 -0.04 2.34 2.18 1xi8A1 GLU 26 H -0.01 0.09 -0.10 -0.55 8.60 8.04 1xi8A1 GLU 26 HA -0.00 0.07 0.77 -0.75 4.29 4.37 1xi8A1 GLU 26 HB2 -0.00 0.04 0.12 -0.04 2.09 2.20 1xi8A1 GLU 26 HB3 0.00 0.03 0.03 -0.04 1.99 2.01 1xi8A1 GLU 26 HG2 0.00 -0.05 -0.02 -0.04 2.34 2.24 1xi8A1 GLU 26 HG3 0.00 0.03 0.07 -0.04 2.34 2.40 1xi8A1 VAL 27 H -0.01 0.13 0.21 -0.55 8.24 8.01 1xi8A1 VAL 27 HA -0.07 0.30 1.03 -0.75 4.13 4.64 1xi8A1 VAL 27 HB -0.20 0.03 -0.05 -0.04 2.12 1.87 1xi8A1 VAL 27 HG13 -0.05 0.04 -0.22 -0.04 0.97 0.70 1xi8A1 VAL 27 HG23 -0.05 -0.04 -0.12 -0.04 0.95 0.71 1xi8A1 GLU 28 H -0.11 0.81 0.29 -0.55 8.60 9.04 1xi8A1 GLU 28 HA 0.02 0.08 0.58 -0.75 4.29 4.23 1xi8A1 GLU 28 HB2 0.02 0.01 -0.04 -0.04 2.09 2.04 1xi8A1 GLU 28 HB3 0.01 0.02 0.03 -0.04 1.99 2.02 1xi8A1 GLU 28 HG2 -0.02 0.01 -0.23 -0.04 2.34 2.05 1xi8A1 GLU 28 HG3 -0.03 0.01 -0.16 -0.04 2.34 2.12 1xi8A1 TYR 29 H 0.20 0.14 0.08 -0.55 8.29 8.16 1xi8A1 TYR 29 HA 0.01 0.32 0.69 -0.75 4.56 4.82 1xi8A1 TYR 29 HB2 0.01 -0.04 0.06 -0.04 3.06 3.04 1xi8A1 TYR 29 HB3 0.01 -0.04 -0.20 -0.04 2.98 2.71 1xi8A1 TYR 29 HD2 0.01 0.07 -0.27 -0.04 7.15 6.91 1xi8A1 TYR 29 HE2 0.00 0.03 -0.07 -0.04 6.85 6.77 1xi8A1 VAL 30 H 0.06 0.51 0.19 -0.55 8.24 8.45 1xi8A1 VAL 30 HA 0.06 0.18 0.94 -0.75 4.13 4.56 1xi8A1 VAL 30 HB 0.03 -0.01 -0.03 -0.04 2.12 2.07 1xi8A1 VAL 30 HG13 0.02 0.02 -0.31 -0.04 0.97 0.65 1xi8A1 VAL 30 HG23 0.01 0.06 -0.13 -0.04 0.95 0.85 1xi8A1 PRO 31 HA 0.04 0.38 0.60 -0.51 4.44 4.95 1xi8A1 PRO 31 HB2 0.02 -0.11 0.02 -0.04 2.28 2.17 1xi8A1 PRO 31 HB3 0.02 0.04 0.16 -0.04 2.02 2.20 1xi8A1 PRO 31 HG2 0.02 0.04 0.07 -0.04 2.03 2.13 1xi8A1 PRO 31 HG3 0.03 0.07 0.07 -0.04 2.03 2.16 1xi8A1 PRO 31 HD2 0.03 0.11 0.17 -0.04 3.68 3.95 1xi8A1 PRO 31 HD3 0.04 0.21 0.22 -0.04 3.65 4.08 1xi8A1 LEU 32 H 0.03 0.27 0.27 -0.55 8.37 8.39 1xi8A1 LEU 32 HA 0.02 0.13 0.41 -0.75 4.35 4.16 1xi8A1 LEU 32 HB2 0.02 -0.04 0.17 -0.04 1.64 1.74 1xi8A1 LEU 32 HB3 0.02 -0.01 -0.03 -0.04 1.64 1.57 1xi8A1 LEU 32 HG 0.03 0.15 0.04 -0.04 1.64 1.83 1xi8A1 LEU 32 HD13 0.02 -0.01 -0.09 -0.04 0.93 0.81 1xi8A1 LEU 32 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.86 1xi8A1 LYS 33 H 0.02 0.08 -0.10 -0.55 8.42 7.86 1xi8A1 LYS 33 HA 0.01 0.06 0.36 -0.75 4.32 4.00 1xi8A1 ASP 34 H 0.02 0.27 -0.67 -0.55 8.40 7.48 1xi8A1 ASP 34 HA 0.01 0.21 0.86 -0.75 4.63 4.95 1xi8A1 ASP 34 HB2 0.02 0.06 -0.04 -0.04 2.71 2.71 1xi8A1 ASP 34 HB3 0.01 0.04 0.08 -0.04 2.70 2.79 1xi8A1 ALA 35 H 0.02 0.28 -0.18 -0.55 8.40 7.98 1xi8A1 ALA 35 HA 0.01 0.13 0.35 -0.75 4.34 4.08 1xi8A1 ALA 35 HB3 0.02 0.02 0.02 -0.04 1.41 1.43 1xi8A1 LEU 36 H 0.02 0.09 -0.38 -0.55 8.37 7.55 1xi8A1 LEU 36 HA 0.02 -0.02 0.29 -0.75 4.35 3.88 1xi8A1 LEU 36 HB2 0.02 -0.05 0.01 -0.04 1.64 1.58 1xi8A1 LEU 36 HB3 0.01 0.04 0.03 -0.04 1.64 1.69 1xi8A1 LEU 36 HG 0.02 0.10 -0.20 -0.04 1.64 1.51 1xi8A1 LEU 36 HD13 0.02 0.01 -0.03 -0.04 0.93 0.90 1xi8A1 LEU 36 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 1xi8A1 GLY 37 H 0.04 0.45 0.30 -0.55 8.43 8.67 1xi8A1 GLY 37 HA2 0.06 -0.01 0.34 -0.51 4.01 3.90 1xi8A1 GLY 37 HA3 0.04 0.07 0.49 -0.51 4.01 4.10 1xi8A1 ARG 38 H 0.04 0.40 -0.27 -0.55 8.46 8.07 1xi8A1 ARG 38 HA 0.07 0.17 0.66 -0.75 4.34 4.49 1xi8A1 ARG 38 HB2 0.01 -0.01 0.02 -0.04 1.90 1.88 1xi8A1 ARG 38 HB3 0.01 -0.03 0.08 -0.04 1.80 1.82 1xi8A1 ARG 38 HG2 0.03 0.10 -0.25 -0.04 1.67 1.51 1xi8A1 ARG 38 HG3 0.02 -0.05 -0.05 -0.04 1.67 1.55 1xi8A1 ARG 38 HD2 0.05 0.06 -0.09 -0.04 3.22 3.19 1xi8A1 ARG 38 HD3 0.02 -0.02 -0.05 -0.04 3.22 3.13 1xi8A1 VAL 39 H -0.01 0.20 0.15 -0.55 8.24 8.03 1xi8A1 VAL 39 HA -0.04 0.29 0.82 -0.75 4.13 4.45 1xi8A1 VAL 39 HB -0.10 -0.02 0.13 -0.04 2.12 2.08 1xi8A1 VAL 39 HG13 -0.13 0.05 -0.36 -0.04 0.97 0.48 1xi8A1 VAL 39 HG23 -0.28 0.00 -0.12 -0.04 0.95 0.51 1xi8A1 LEU 40 H -0.03 0.58 0.23 -0.55 8.37 8.61 1xi8A1 LEU 40 HA -0.04 0.13 0.51 -0.75 4.35 4.19 1xi8A1 LEU 40 HB2 -0.01 0.04 0.15 -0.04 1.64 1.78 1xi8A1 LEU 40 HB3 -0.02 -0.15 0.17 -0.04 1.64 1.59 1xi8A1 LEU 40 HG -0.02 0.04 -0.10 -0.04 1.64 1.52 1xi8A1 LEU 40 HD13 -0.01 0.02 0.00 -0.04 0.93 0.90 1xi8A1 LEU 40 HD23 -0.00 0.01 -0.25 -0.04 0.89 0.61 1xi8A1 ALA 41 H -0.07 0.69 0.34 -0.55 8.40 8.81 1xi8A1 ALA 41 HA -0.06 0.18 0.36 -0.75 4.34 4.07 1xi8A1 ALA 41 HB3 -0.09 -0.02 -0.23 -0.04 1.41 1.02 1xi8A1 GLU 42 H -0.03 0.22 -0.18 -0.55 8.60 8.06 1xi8A1 GLU 42 HA -0.02 0.09 0.68 -0.75 4.29 4.29 1xi8A1 GLU 42 HB2 -0.00 -0.03 0.08 -0.04 2.09 2.10 1xi8A1 GLU 42 HB3 -0.02 0.12 -0.29 -0.04 1.99 1.76 1xi8A1 GLU 42 HG2 -0.02 -0.07 -0.09 -0.04 2.34 2.12 1xi8A1 GLU 42 HG3 0.01 0.14 -0.30 -0.04 2.34 2.14 1xi8A1 ASP 43 H -0.00 0.12 0.16 -0.55 8.40 8.12 1xi8A1 ASP 43 HA 0.00 0.11 0.60 -0.75 4.63 4.59 1xi8A1 ASP 43 HB2 0.00 0.00 0.14 -0.04 2.71 2.81 1xi8A1 ASP 43 HB3 0.00 0.02 -0.07 -0.04 2.70 2.62 1xi8A1 ILE 44 H 0.01 0.64 0.36 -0.55 8.25 8.70 1xi8A1 ILE 44 HA 0.02 0.19 0.98 -0.75 4.18 4.61 1xi8A1 ILE 44 HB 0.02 -0.06 0.18 -0.04 1.89 1.99 1xi8A1 ILE 44 HG12 0.03 0.01 0.03 -0.04 1.49 1.52 1xi8A1 ILE 44 HG13 0.01 0.19 -0.21 -0.04 1.21 1.15 1xi8A1 ILE 44 HG23 0.03 -0.02 -0.18 -0.04 0.93 0.72 1xi8A1 ILE 44 HD13 0.02 -0.01 -0.01 -0.04 0.88 0.84 1xi8A1 VAL 45 H 0.01 0.23 0.11 -0.55 8.24 8.05 1xi8A1 VAL 45 HA 0.01 0.27 0.88 -0.75 4.13 4.53 1xi8A1 VAL 45 HB 0.00 0.06 -0.14 -0.04 2.12 2.00 1xi8A1 VAL 45 HG13 0.00 0.01 -0.20 -0.04 0.97 0.74 1xi8A1 VAL 45 HG23 -0.00 -0.00 -0.10 -0.04 0.95 0.80 1xi8A1 ALA 46 H 0.02 0.51 0.20 -0.55 8.40 8.57 1xi8A1 ALA 46 HA 0.04 0.08 0.49 -0.75 4.34 4.19 1xi8A1 ALA 46 HB3 0.05 0.01 -0.03 -0.04 1.41 1.40 1xi8A1 SER 47 H -0.03 0.22 0.22 -0.55 8.46 8.33 1xi8A1 SER 47 HA -0.13 0.13 0.81 -0.75 4.49 4.55 1xi8A1 SER 47 HB2 -0.40 0.07 0.11 -0.04 3.95 3.70 1xi8A1 SER 47 HB3 -0.36 -0.03 0.15 -0.04 3.93 3.66 1xi8A1 TYR 48 H 0.07 0.04 -0.11 -0.55 8.29 7.74 1xi8A1 TYR 48 HA 0.01 0.20 0.90 -0.75 4.56 4.91 1xi8A1 TYR 48 HB2 0.01 -0.01 -0.07 -0.04 3.06 2.95 1xi8A1 TYR 48 HB3 0.01 0.10 0.07 -0.04 2.98 3.12 1xi8A1 TYR 48 HD2 0.01 -0.03 0.03 -0.04 7.15 7.12 1xi8A1 TYR 48 HE2 0.01 0.07 -0.03 -0.04 6.85 6.85 1xi8A1 ASP 49 H 0.17 0.18 0.18 -0.55 8.40 8.38 1xi8A1 ASP 49 HA 0.07 0.17 0.92 -0.75 4.63 5.04 1xi8A1 ASP 49 HB2 0.08 0.01 0.18 -0.04 2.71 2.93 1xi8A1 ASP 49 HB3 0.06 -0.10 -0.02 -0.04 2.70 2.60 1xi8A1 LEU 50 H 0.05 0.70 0.23 -0.55 8.37 8.81 1xi8A1 LEU 50 HA 0.02 0.34 0.83 -0.75 4.35 4.79 1xi8A1 LEU 50 HB2 0.03 -0.11 0.08 -0.04 1.64 1.61 1xi8A1 LEU 50 HB3 0.01 0.04 0.07 -0.04 1.64 1.72 1xi8A1 LEU 50 HG 0.07 -0.05 -0.55 -0.04 1.64 1.07 1xi8A1 LEU 50 HD13 0.03 0.01 -0.15 -0.04 0.93 0.78 1xi8A1 LEU 50 HD23 -0.04 0.10 -0.01 -0.04 0.89 0.90 1xi8A1 SER 142 HA -0.41 -0.09 0.32 -0.75 4.49 3.56 1xi8A1 SER 142 HB2 -0.09 0.02 -0.36 -0.04 3.95 3.47 1xi8A1 SER 142 HB3 -0.12 -0.01 0.02 -0.04 3.93 3.78 1xi8A1 PHE 143 H -0.33 0.08 0.12 -0.55 8.34 7.65 1xi8A1 PHE 143 HA 0.01 0.10 0.27 -0.75 4.62 4.25 1xi8A1 PHE 143 HB2 0.01 0.02 -0.02 -0.04 3.15 3.12 1xi8A1 PHE 143 HB3 0.01 0.01 0.02 -0.04 3.06 3.05 1xi8A1 PHE 143 HD2 0.01 0.02 -0.06 -0.04 7.28 7.21 1xi8A1 PHE 143 HE2 0.00 -0.00 -0.02 -0.04 7.38 7.32 1xi8A1 PHE 143 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.26 1xi8A1 ALA 144 H 0.17 0.11 0.07 -0.55 8.40 8.20 1xi8A1 ALA 144 HA 0.07 -0.00 0.42 -0.75 4.34 4.07 1xi8A1 ALA 144 HB3 0.06 0.01 0.08 -0.04 1.41 1.52 1xi8A1 GLY 145 H 0.05 0.05 0.14 -0.55 8.43 8.13 1xi8A1 GLY 145 HA2 0.05 -0.02 0.31 -0.51 4.01 3.84 1xi8A1 GLY 145 HA3 0.05 0.07 0.39 -0.51 4.01 4.01 1xi8A1 GLU 146 H 0.06 0.36 -0.23 -0.55 8.60 8.24 1xi8A1 GLU 146 HA 0.05 0.02 0.29 -0.75 4.29 3.90 1xi8A1 ASP 147 H 0.03 0.24 -0.26 -0.55 8.40 7.86 1xi8A1 ASP 147 HA 0.02 0.05 0.45 -0.75 4.63 4.39 1xi8A1 ASP 147 HB2 0.02 -0.05 0.09 -0.04 2.71 2.73 1xi8A1 ASP 147 HB3 0.02 -0.19 0.16 -0.04 2.70 2.65 1xi8A1 VAL 148 H 0.03 0.06 0.05 -0.55 8.24 7.83 1xi8A1 VAL 148 HA 0.03 0.23 0.64 -0.75 4.13 4.28 1xi8A1 VAL 148 HB 0.03 0.03 -0.12 -0.04 2.12 2.02 1xi8A1 VAL 148 HG13 0.05 -0.02 -0.16 -0.04 0.97 0.80 1xi8A1 VAL 148 HG23 0.03 0.03 -0.08 -0.04 0.95 0.89 1xi8A1 LYS 149 H 0.03 0.20 0.11 -0.55 8.42 8.20 1xi8A1 LYS 149 HA 0.04 -0.01 1.02 -0.75 4.32 4.62 1xi8A1 LYS 150 H 0.03 0.02 0.03 -0.55 8.42 7.95 1xi8A1 LYS 150 HA 0.01 0.14 0.23 -0.75 4.32 3.94 1xi8A1 LYS 150 HB2 0.01 -0.09 0.02 -0.04 1.87 1.78 1xi8A1 LYS 150 HB3 -0.00 0.03 -0.15 -0.04 1.79 1.62 1xi8A1 LYS 150 HG2 -0.03 0.08 -0.45 -0.04 1.46 1.02 1xi8A1 LYS 150 HG3 0.02 -0.13 -0.25 -0.04 1.46 1.05 1xi8A1 LYS 150 HD2 -0.01 -0.06 -0.06 -0.04 1.69 1.52 1xi8A1 LYS 150 HD3 -0.03 0.03 -0.06 -0.04 1.68 1.57 1xi8A1 LYS 150 HE2 -0.06 0.25 0.05 -0.04 2.99 3.19 1xi8A1 LYS 150 HE3 0.00 -0.09 -0.01 -0.04 2.99 2.85 1xi8A1 GLY 151 H -0.00 0.54 0.26 -0.55 8.43 8.68 1xi8A1 GLY 151 HA2 -0.01 -0.01 0.35 -0.51 4.01 3.83 1xi8A1 GLY 151 HA3 -0.00 0.07 0.48 -0.51 4.01 4.04 1xi8A1 ASP 152 H 0.01 0.49 -0.21 -0.55 8.40 8.14 1xi8A1 ASP 152 HA 0.01 0.09 0.69 -0.75 4.63 4.66 1xi8A1 ASP 152 HB2 0.02 0.26 0.14 -0.04 2.71 3.08 1xi8A1 ASP 152 HB3 0.02 0.05 -0.10 -0.04 2.70 2.63 1xi8A1 ILE 153 H 0.01 0.13 0.12 -0.55 8.25 7.96 1xi8A1 ILE 153 HA 0.01 0.16 0.70 -0.75 4.18 4.30 1xi8A1 ILE 153 HB 0.01 0.01 -0.09 -0.04 1.89 1.77 1xi8A1 ILE 153 HG12 0.01 -0.03 0.13 -0.04 1.49 1.55 1xi8A1 ILE 153 HG13 0.01 0.04 -0.03 -0.04 1.21 1.18 1xi8A1 ILE 153 HG23 0.01 0.00 -0.03 -0.04 0.93 0.87 1xi8A1 ILE 153 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.80 1xi8A1 ALA 154 H 0.02 0.57 0.38 -0.55 8.40 8.82 1xi8A1 ALA 154 HA 0.02 0.09 0.61 -0.75 4.34 4.31 1xi8A1 ALA 154 HB3 0.03 -0.02 -0.01 -0.04 1.41 1.36 1xi8A1 LEU 155 H 0.02 0.28 0.15 -0.55 8.37 8.27 1xi8A1 LEU 155 HA 0.01 0.15 0.72 -0.75 4.35 4.48 1xi8A1 LEU 155 HB2 0.01 -0.03 0.04 -0.04 1.64 1.62 1xi8A1 LEU 155 HB3 0.01 0.06 -0.01 -0.04 1.64 1.66 1xi8A1 LEU 155 HG 0.02 -0.08 -0.46 -0.04 1.64 1.09 1xi8A1 LEU 155 HD13 0.02 0.01 -0.04 -0.04 0.93 0.88 1xi8A1 LEU 155 HD23 0.02 0.04 0.06 -0.04 0.89 0.97 1xi8A1 LYS 156 H 0.01 0.15 0.07 -0.55 8.42 8.09 1xi8A1 LYS 156 HA 0.00 0.01 0.61 -0.75 4.32 4.19 1xi8A1 LYS 156 HB2 0.00 -0.01 0.04 -0.04 1.87 1.87 1xi8A1 LYS 156 HB3 -0.00 0.17 -0.00 -0.04 1.79 1.92 1xi8A1 LYS 156 HG2 0.00 -0.03 -0.04 -0.04 1.46 1.36 1xi8A1 LYS 156 HG3 0.01 -0.01 -0.05 -0.04 1.46 1.37 1xi8A1 LYS 157 H -0.01 0.00 0.05 -0.55 8.42 7.91 1xi8A1 LYS 157 HA -0.02 0.09 0.12 -0.75 4.32 3.76 1xi8A1 LYS 157 HB2 -0.01 -0.24 0.06 -0.04 1.87 1.64 1xi8A1 LYS 157 HB3 -0.02 0.01 -0.00 -0.04 1.79 1.73 1xi8A1 LYS 157 HG2 -0.03 0.18 -0.17 -0.04 1.46 1.40 1xi8A1 LYS 157 HG3 -0.03 0.00 -0.83 -0.04 1.46 0.56 1xi8A1 LYS 157 HD2 -0.02 0.20 0.06 -0.04 1.69 1.89 1xi8A1 LYS 157 HD3 -0.01 -0.18 0.02 -0.04 1.68 1.47 1xi8A1 LYS 157 HE2 -0.02 -0.09 -0.06 -0.04 2.99 2.77 1xi8A1 LYS 157 HE3 -0.03 0.16 -0.06 -0.04 2.99 3.01 1xi8A1 GLY 158 H -0.04 0.76 0.21 -0.55 8.43 8.81 1xi8A1 GLY 158 HA2 -0.07 0.19 0.28 -0.51 4.01 3.89 1xi8A1 GLY 158 HA3 -0.04 0.14 0.67 -0.51 4.01 4.27 1xi8A1 THR 159 H -0.02 0.33 -0.10 -0.55 8.28 7.95 1xi8A1 THR 159 HA 0.01 0.05 0.50 -0.75 4.39 4.18 1xi8A1 THR 159 HB 0.00 -0.04 0.09 -0.04 4.32 4.33 1xi8A1 THR 159 HG23 0.02 -0.03 -0.25 -0.04 1.22 0.92 1xi8A1 ILE 160 H 0.03 0.20 0.19 -0.55 8.25 8.12 1xi8A1 ILE 160 HA 0.04 0.25 0.59 -0.75 4.18 4.30 1xi8A1 ILE 160 HB 0.11 -0.07 0.19 -0.04 1.89 2.08 1xi8A1 ILE 160 HG12 0.04 0.04 -0.05 -0.04 1.49 1.48 1xi8A1 ILE 160 HG13 0.04 0.05 0.08 -0.04 1.21 1.33 1xi8A1 ILE 160 HG23 0.17 0.04 -0.09 -0.04 0.93 1.01 1xi8A1 ILE 160 HD13 0.36 0.00 -0.06 -0.04 0.88 1.14 1xi8A1 LEU 161 H 0.03 0.68 0.17 -0.55 8.37 8.71 1xi8A1 LEU 161 HA 0.02 -0.10 0.19 -0.75 4.35 3.71 1xi8A1 LEU 161 HB2 0.02 0.10 0.13 -0.04 1.64 1.85 1xi8A1 LEU 161 HB3 0.02 -0.11 -0.09 -0.04 1.64 1.42 1xi8A1 LEU 161 HG 0.01 0.22 0.06 -0.04 1.64 1.89 1xi8A1 LEU 161 HD13 0.01 0.01 -0.11 -0.04 0.93 0.80 1xi8A1 LEU 161 HD23 0.01 -0.04 -0.11 -0.04 0.89 0.72 1xi8A1 ARG 162 H 0.03 -0.00 0.23 -0.55 8.46 8.16 1xi8A1 ARG 162 HA 0.03 0.30 0.88 -0.75 4.34 4.80 1xi8A1 ARG 162 HB2 0.02 -0.14 0.14 -0.04 1.90 1.88 1xi8A1 ARG 162 HB3 0.02 -0.00 0.19 -0.04 1.80 1.97 1xi8A1 ARG 162 HG2 0.04 0.05 0.01 -0.04 1.67 1.72 1xi8A1 ARG 162 HG3 0.04 0.31 -0.13 -0.04 1.67 1.85 1xi8A1 ARG 162 HD2 0.03 -0.05 0.04 -0.04 3.22 3.20 1xi8A1 ARG 162 HD3 0.04 0.11 0.04 -0.04 3.22 3.37 1xi8A1 PRO 163 HA 0.02 0.11 0.37 -0.51 4.44 4.42 1xi8A1 PRO 163 HB2 0.01 0.01 0.07 -0.04 2.28 2.33 1xi8A1 PRO 163 HB3 0.01 0.06 0.10 -0.04 2.02 2.16 1xi8A1 PRO 163 HG2 0.01 0.07 0.11 -0.04 2.03 2.18 1xi8A1 PRO 163 HG3 0.01 0.10 0.11 -0.04 2.03 2.22 1xi8A1 PRO 163 HD2 0.02 0.09 0.23 -0.04 3.68 3.98 1xi8A1 PRO 163 HD3 0.02 0.23 0.25 -0.04 3.65 4.11 1xi8A1 GLN 164 H 0.02 0.15 -0.20 -0.55 8.47 7.89 1xi8A1 GLN 164 HA 0.01 0.11 0.52 -0.75 4.36 4.25 1xi8A1 GLN 164 HB2 0.01 0.04 0.05 -0.04 2.15 2.22 1xi8A1 GLN 164 HB3 0.01 0.03 0.06 -0.04 2.02 2.08 1xi8A1 GLN 164 HG2 0.02 -0.01 -0.09 -0.04 2.40 2.28 1xi8A1 GLN 164 HG3 0.01 0.07 -0.03 -0.04 2.39 2.40 1xi8A1 GLN 164 HE21 0.02 0.04 0.02 -0.04 6.97 7.01 1xi8A1 GLN 164 HE22 0.02 0.04 0.01 -0.04 7.69 7.71 1xi8A1 ASP 165 H 0.02 0.11 -0.22 -0.55 8.40 7.76 1xi8A1 ASP 165 HA 0.02 0.11 0.46 -0.75 4.63 4.46 1xi8A1 ASP 165 HB2 0.02 -0.00 0.19 -0.04 2.71 2.88 1xi8A1 ASP 165 HB3 0.02 0.08 0.01 -0.04 2.70 2.78 1xi8A1 LEU 166 H 0.02 0.52 -0.18 -0.55 8.37 8.18 1xi8A1 LEU 166 HA 0.02 0.07 0.43 -0.75 4.35 4.11 1xi8A1 LEU 166 HB2 0.02 0.12 0.04 -0.04 1.64 1.78 1xi8A1 LEU 166 HB3 0.02 -0.04 -0.02 -0.04 1.64 1.56 1xi8A1 LEU 166 HG 0.02 0.13 -0.16 -0.04 1.64 1.59 1xi8A1 LEU 166 HD13 0.02 0.02 -0.10 -0.04 0.93 0.82 1xi8A1 LEU 166 HD23 0.02 -0.00 -0.19 -0.04 0.89 0.68 1xi8A1 ALA 167 H 0.01 0.32 -0.24 -0.55 8.40 7.95 1xi8A1 ALA 167 HA 0.01 0.02 0.44 -0.75 4.34 4.05 1xi8A1 ALA 167 HB3 0.01 0.04 0.11 -0.04 1.41 1.53 1xi8A1 LEU 168 H 0.02 0.46 -0.28 -0.55 8.37 8.02 1xi8A1 LEU 168 HA 0.02 0.03 0.48 -0.75 4.35 4.13 1xi8A1 LEU 168 HB2 0.02 0.03 0.08 -0.04 1.64 1.73 1xi8A1 LEU 168 HB3 0.02 0.11 0.10 -0.04 1.64 1.83 1xi8A1 LEU 168 HG 0.03 -0.03 -0.19 -0.04 1.64 1.41 1xi8A1 LEU 168 HD13 0.02 -0.03 -0.00 -0.04 0.93 0.89 1xi8A1 LEU 168 HD23 0.02 0.01 -0.04 -0.04 0.89 0.84 1xi8A1 LEU 169 H 0.02 0.46 -0.17 -0.55 8.37 8.13 1xi8A1 LEU 169 HA 0.04 0.01 0.39 -0.75 4.35 4.04 1xi8A1 LEU 169 HB2 0.03 0.11 0.15 -0.04 1.64 1.88 1xi8A1 LEU 169 HB3 0.04 0.05 -0.00 -0.04 1.64 1.68 1xi8A1 LEU 169 HG 0.02 0.16 0.06 -0.04 1.64 1.84 1xi8A1 LEU 169 HD13 0.02 -0.02 -0.08 -0.04 0.93 0.81 1xi8A1 LEU 169 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 1xi8A1 LYS 170 H 0.02 0.57 -0.20 -0.55 8.42 8.25 1xi8A1 LYS 170 HA 0.02 -0.02 0.32 -0.75 4.32 3.89 1xi8A1 LYS 170 HB2 0.01 0.04 0.07 -0.04 1.87 1.96 1xi8A1 LYS 170 HB3 0.01 0.12 0.08 -0.04 1.79 1.96 1xi8A1 LYS 170 HG2 0.00 -0.02 -0.04 -0.04 1.46 1.36 1xi8A1 LYS 170 HG3 -0.00 -0.00 -0.11 -0.04 1.46 1.31 1xi8A1 LYS 170 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 1xi8A1 LYS 170 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 1xi8A1 LYS 170 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 1xi8A1 LYS 170 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 1xi8A1 ALA 171 H 0.01 0.42 -0.30 -0.55 8.40 7.99 1xi8A1 ALA 171 HA -0.03 -0.00 0.37 -0.75 4.34 3.93 1xi8A1 ALA 171 HB3 -0.00 0.03 0.10 -0.04 1.41 1.50 1xi8A1 LEU 172 H 0.04 0.39 -0.36 -0.55 8.37 7.89 1xi8A1 LEU 172 HA 0.17 0.03 0.54 -0.75 4.35 4.34 1xi8A1 LEU 172 HB2 0.07 0.09 0.08 -0.04 1.64 1.84 1xi8A1 LEU 172 HB3 0.11 -0.08 0.07 -0.04 1.64 1.70 1xi8A1 LEU 172 HG 0.06 0.10 -0.07 -0.04 1.64 1.69 1xi8A1 LEU 172 HD13 0.05 -0.01 -0.14 -0.04 0.93 0.79 1xi8A1 LEU 172 HD23 0.14 -0.04 -0.05 -0.04 0.89 0.90 1xi8A1 GLY 173 H 0.04 0.34 -0.42 -0.55 8.43 7.85 1xi8A1 GLY 173 HA2 0.04 0.04 0.25 -0.51 4.01 3.83 1xi8A1 GLY 173 HA3 0.12 0.05 0.42 -0.51 4.01 4.09 1xi8A1 ILE 174 H 0.06 0.54 -0.10 -0.55 8.25 8.20 1xi8A1 ILE 174 HA 0.06 0.13 0.70 -0.75 4.18 4.31 1xi8A1 ILE 174 HB 0.05 -0.03 0.06 -0.04 1.89 1.93 1xi8A1 ILE 174 HG12 0.06 0.04 -0.14 -0.04 1.49 1.41 1xi8A1 ILE 174 HG13 0.07 0.01 -0.44 -0.04 1.21 0.82 1xi8A1 ILE 174 HG23 0.08 -0.01 -0.16 -0.04 0.93 0.79 1xi8A1 ILE 174 HD13 0.05 -0.00 -0.06 -0.04 0.88 0.83 1xi8A1 ARG 175 H 0.04 0.33 -0.06 -0.55 8.46 8.22 1xi8A1 ARG 175 HA 0.03 0.00 0.35 -0.75 4.34 3.97 1xi8A1 LYS 176 H 0.07 0.12 -0.29 -0.55 8.42 7.76 1xi8A1 LYS 176 HA 0.09 0.22 0.69 -0.75 4.32 4.56 1xi8A1 VAL 177 H 0.08 0.62 0.10 -0.55 8.24 8.49 1xi8A1 VAL 177 HA 0.08 0.15 0.54 -0.75 4.13 4.14 1xi8A1 VAL 177 HB 0.01 0.01 0.00 -0.04 2.12 2.09 1xi8A1 VAL 177 HG13 -0.00 0.01 -0.15 -0.04 0.97 0.80 1xi8A1 VAL 177 HG23 0.04 0.02 -0.09 -0.04 0.95 0.87 1xi8A1 PRO 178 HA -0.76 0.16 0.54 -0.51 4.44 3.88 1xi8A1 PRO 178 HB2 -0.25 0.00 0.02 -0.04 2.28 2.01 1xi8A1 PRO 178 HB3 -0.66 0.01 0.03 -0.04 2.02 1.36 1xi8A1 PRO 178 HG2 -0.06 -0.03 0.14 -0.04 2.03 2.05 1xi8A1 PRO 178 HG3 0.03 0.04 0.06 -0.04 2.03 2.13 1xi8A1 PRO 178 HD2 0.02 0.04 0.20 -0.04 3.68 3.90 1xi8A1 PRO 178 HD3 0.15 0.23 0.23 -0.04 3.65 4.21 1xi8A1 VAL 179 H -0.21 0.76 0.44 -0.55 8.24 8.68 1xi8A1 VAL 179 HA -0.08 0.16 0.95 -0.75 4.13 4.41 1xi8A1 VAL 179 HB -0.03 0.02 0.02 -0.04 2.12 2.08 1xi8A1 VAL 179 HG13 -0.03 -0.01 -0.31 -0.04 0.97 0.57 1xi8A1 VAL 179 HG23 -0.04 0.03 -0.07 -0.04 0.95 0.83 1xi8A1 LYS 180 H -0.06 0.50 0.24 -0.55 8.42 8.55 1xi8A1 LYS 180 HA -0.05 0.12 0.66 -0.75 4.32 4.30 1xi8A1 LYS 180 HB2 -0.05 -0.10 0.14 -0.04 1.87 1.82 1xi8A1 LYS 180 HB3 -0.04 0.11 0.02 -0.04 1.79 1.84 1xi8A1 LYS 180 HG2 -0.06 -0.15 -0.04 -0.04 1.46 1.16 1xi8A1 LYS 180 HG3 -0.07 0.19 0.05 -0.04 1.46 1.59 1xi8A1 LYS 180 HD2 -0.04 0.09 0.10 -0.04 1.69 1.79 1xi8A1 LYS 180 HD3 -0.04 -0.05 -0.02 -0.04 1.68 1.52 1xi8A1 LYS 180 HE2 -0.04 -0.12 0.02 -0.04 2.99 2.80 1xi8A1 LYS 180 HE3 -0.05 0.04 0.01 -0.04 2.99 2.94 1xi8A1 VAL 181 H -0.02 0.49 0.21 -0.55 8.24 8.37 1xi8A1 VAL 181 HA -0.00 -0.03 0.49 -0.75 4.13 3.83 1xi8A1 VAL 181 HB 0.00 -0.01 0.02 -0.04 2.12 2.09 1xi8A1 VAL 181 HG13 0.01 0.03 -0.11 -0.04 0.97 0.85 1xi8A1 VAL 181 HG23 -0.01 0.01 -0.32 -0.04 0.95 0.59 1xi8A1 LYS 182 H 0.02 0.02 0.12 -0.55 8.42 8.02 1xi8A1 LYS 182 HA 0.04 0.20 0.35 -0.75 4.32 4.16 1xi8A1 LYS 182 HB2 0.03 -0.17 0.04 -0.04 1.87 1.73 1xi8A1 LYS 182 HB3 0.05 0.04 -0.09 -0.04 1.79 1.74 1xi8A1 LYS 182 HG2 0.07 0.23 0.06 -0.04 1.46 1.78 1xi8A1 LYS 182 HG3 0.03 -0.10 0.07 -0.04 1.46 1.42 1xi8A1 LYS 182 HD2 0.02 -0.14 -0.06 -0.04 1.69 1.47 1xi8A1 LYS 182 HD3 0.03 0.12 -0.31 -0.04 1.68 1.48 1xi8A1 LYS 182 HE2 0.06 0.09 -0.10 -0.04 2.99 3.00 1xi8A1 LYS 182 HE3 0.04 -0.06 -0.04 -0.04 2.99 2.89 1xi8A1 PRO 183 HA 0.03 0.02 0.66 -0.51 4.44 4.65 1xi8A1 PRO 183 HB2 0.06 -0.03 -0.11 -0.04 2.28 2.16 1xi8A1 PRO 183 HB3 0.04 0.03 0.09 -0.04 2.02 2.15 1xi8A1 PRO 183 HG2 0.08 -0.02 -0.02 -0.04 2.03 2.03 1xi8A1 PRO 183 HG3 0.05 0.05 0.02 -0.04 2.03 2.11 1xi8A1 PRO 183 HD2 0.08 0.29 0.16 -0.04 3.68 4.17 1xi8A1 PRO 183 HD3 0.03 0.20 0.11 -0.04 3.65 3.94 1xi8A1 LYS 184 H 0.04 0.09 0.25 -0.55 8.42 8.25 1xi8A1 LYS 184 HA 0.04 0.22 0.86 -0.75 4.32 4.68 1xi8A1 LYS 184 HB2 0.04 -0.04 0.29 -0.04 1.87 2.12 1xi8A1 LYS 184 HB3 0.04 -0.01 0.01 -0.04 1.79 1.79 1xi8A1 LYS 184 HG2 0.02 -0.01 -0.00 -0.04 1.46 1.43 1xi8A1 LYS 184 HG3 0.03 0.09 -0.01 -0.04 1.46 1.53 1xi8A1 LYS 184 HD2 0.03 0.05 0.10 -0.04 1.69 1.82 1xi8A1 LYS 184 HD3 0.03 0.03 0.04 -0.04 1.68 1.73 1xi8A1 LYS 184 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 1xi8A1 LYS 184 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 1xi8A1 VAL 185 H 0.04 0.77 0.24 -0.55 8.24 8.74 1xi8A1 VAL 185 HA 0.09 0.38 1.08 -0.75 4.13 4.92 1xi8A1 VAL 185 HB 0.07 -0.08 -0.05 -0.04 2.12 2.02 1xi8A1 VAL 185 HG13 0.10 -0.02 -0.29 -0.04 0.97 0.72 1xi8A1 VAL 185 HG23 0.09 0.03 -0.31 -0.04 0.95 0.71 1xi8A1 GLY 186 H 0.12 0.55 0.33 -0.55 8.43 8.88 1xi8A1 GLY 186 HA2 0.17 0.17 0.63 -0.51 4.01 4.48 1xi8A1 GLY 186 HA3 0.29 0.01 0.37 -0.51 4.01 4.17 1xi8A1 ILE 187 H 0.12 0.58 0.39 -0.55 8.25 8.79 1xi8A1 ILE 187 HA 0.08 0.32 1.12 -0.75 4.18 4.94 1xi8A1 ILE 187 HB 0.02 -0.11 0.15 -0.04 1.89 1.91 1xi8A1 ILE 187 HG12 0.04 0.01 -0.16 -0.04 1.49 1.35 1xi8A1 ILE 187 HG13 0.04 0.15 -0.41 -0.04 1.21 0.95 1xi8A1 ILE 187 HG23 0.02 -0.02 -0.16 -0.04 0.93 0.73 1xi8A1 ILE 187 HD13 -0.00 -0.01 -0.15 -0.04 0.88 0.67 1xi8A1 ILE 188 H 0.05 0.88 0.37 -0.55 8.25 9.01 1xi8A1 ILE 188 HA 0.08 0.19 0.95 -0.75 4.18 4.64 1xi8A1 ILE 188 HB -0.03 -0.02 0.09 -0.04 1.89 1.89 1xi8A1 ILE 188 HG12 0.00 0.04 -0.14 -0.04 1.49 1.35 1xi8A1 ILE 188 HG13 0.07 -0.08 -0.34 -0.04 1.21 0.83 1xi8A1 ILE 188 HG23 -0.05 -0.00 -0.22 -0.04 0.93 0.61 1xi8A1 ILE 188 HD13 -0.15 0.03 -0.26 -0.04 0.88 0.46 1xi8A1 ILE 189 H 0.01 0.69 0.26 -0.55 8.25 8.66 1xi8A1 ILE 189 HA -0.02 0.09 0.99 -0.75 4.18 4.48 1xi8A1 ILE 189 HB -0.00 0.04 -0.05 -0.04 1.89 1.84 1xi8A1 ILE 189 HG12 -0.01 -0.04 -0.13 -0.04 1.49 1.27 1xi8A1 ILE 189 HG13 0.00 0.07 -0.56 -0.04 1.21 0.67 1xi8A1 ILE 189 HG23 -0.02 -0.03 -0.22 -0.04 0.93 0.62 1xi8A1 ILE 189 HD13 -0.00 -0.02 -0.14 -0.04 0.88 0.67 1xi8A1 THR 190 H -0.04 0.19 -0.10 -0.55 8.28 7.78 1xi8A1 THR 190 HA -0.04 0.35 0.40 -0.75 4.39 4.35 1xi8A1 THR 190 HB -0.06 -0.07 0.09 -0.04 4.32 4.24 1xi8A1 THR 190 HG23 -0.04 0.01 -0.01 -0.04 1.22 1.14 1xi8A1 VAL 209 HA 0.00 -0.02 0.26 -0.75 4.13 3.62 1xi8A1 VAL 209 HB 0.00 -0.21 0.14 -0.04 2.12 2.01 1xi8A1 VAL 209 HG13 0.00 0.01 0.06 -0.04 0.97 1.00 1xi8A1 VAL 209 HG23 0.00 0.00 -0.11 -0.04 0.95 0.80 1xi8A1 ASP 210 H 0.00 0.15 0.06 -0.55 8.40 8.07 1xi8A1 ASP 210 HA 0.00 0.15 0.64 -0.75 4.63 4.68 1xi8A1 ASP 210 HB2 -0.00 0.08 -0.07 -0.04 2.71 2.67 1xi8A1 ASP 210 HB3 -0.00 0.02 0.12 -0.04 2.70 2.80 1xi8A1 THR 211 H 0.00 0.23 0.22 -0.55 8.28 8.19 1xi8A1 THR 211 HA -0.00 0.23 0.83 -0.75 4.39 4.70 1xi8A1 THR 211 HB 0.00 0.03 0.11 -0.04 4.32 4.41 1xi8A1 THR 211 HG23 0.01 0.05 -0.10 -0.04 1.22 1.13 1xi8A1 ASN 212 H -0.00 0.09 0.01 -0.55 8.53 8.08 1xi8A1 ASN 212 HA 0.00 0.12 0.41 -0.75 4.76 4.53 1xi8A1 ASN 212 HB2 -0.01 -0.00 0.04 -0.04 2.88 2.87 1xi8A1 ASN 212 HB3 -0.00 0.09 -0.08 -0.04 2.79 2.76 1xi8A1 ASN 212 HD21 -0.01 0.18 -0.27 -0.04 7.03 6.89 1xi8A1 ASN 212 HD22 -0.02 0.01 0.00 -0.04 7.74 7.69 1xi8A1 SER 213 H -0.01 0.08 -0.26 -0.55 8.46 7.73 1xi8A1 SER 213 HA -0.01 0.12 0.32 -0.75 4.49 4.17 1xi8A1 SER 213 HB2 -0.01 0.00 -0.01 -0.04 3.95 3.89 1xi8A1 SER 213 HB3 -0.01 0.01 -0.01 -0.04 3.93 3.88 1xi8A1 ILE 214 H -0.01 0.13 -0.28 -0.55 8.25 7.53 1xi8A1 ILE 214 HA -0.02 0.12 0.37 -0.75 4.18 3.89 1xi8A1 ILE 214 HB -0.02 0.05 0.01 -0.04 1.89 1.89 1xi8A1 ILE 214 HG12 -0.01 -0.08 0.04 -0.04 1.49 1.40 1xi8A1 ILE 214 HG13 -0.01 0.10 -0.09 -0.04 1.21 1.16 1xi8A1 ILE 214 HG23 -0.01 0.00 -0.01 -0.04 0.93 0.87 1xi8A1 ILE 214 HD13 -0.01 0.00 -0.00 -0.04 0.88 0.83 1xi8A1 MET 215 H -0.02 0.30 -0.24 -0.55 8.47 7.97 1xi8A1 MET 215 HA -0.03 0.09 0.48 -0.75 4.52 4.31 1xi8A1 MET 215 HB2 -0.00 0.09 0.11 -0.04 2.15 2.30 1xi8A1 MET 215 HB3 -0.01 -0.03 0.08 -0.04 2.03 2.03 1xi8A1 MET 215 HG2 0.02 0.02 -0.12 -0.04 2.63 2.51 1xi8A1 MET 215 HG3 0.03 0.02 0.02 -0.04 2.56 2.59 1xi8A1 MET 215 HE3 0.07 -0.01 -0.08 -0.04 2.10 2.04 1xi8A1 LEU 216 H -0.04 0.60 -0.13 -0.55 8.37 8.24 1xi8A1 LEU 216 HA -0.20 0.03 0.35 -0.75 4.35 3.78 1xi8A1 LEU 216 HB2 -0.02 0.12 0.09 -0.04 1.64 1.79 1xi8A1 LEU 216 HB3 -0.01 0.02 -0.10 -0.04 1.64 1.51 1xi8A1 LEU 216 HG -0.02 -0.07 -0.03 -0.04 1.64 1.48 1xi8A1 LEU 216 HD13 0.02 -0.01 -0.14 -0.04 0.93 0.76 1xi8A1 LEU 216 HD23 -0.01 0.01 -0.09 -0.04 0.89 0.75 1xi8A1 SER 217 H -0.05 0.43 -0.20 -0.55 8.46 8.09 1xi8A1 SER 217 HA -0.03 0.04 0.34 -0.75 4.49 4.08 1xi8A1 SER 217 HB2 -0.03 0.05 0.09 -0.04 3.95 4.02 1xi8A1 SER 217 HB3 -0.04 0.02 0.11 -0.04 3.93 3.98 1xi8A1 ALA 218 H -0.07 0.42 -0.26 -0.55 8.40 7.94 1xi8A1 ALA 218 HA -0.06 0.07 0.54 -0.75 4.34 4.14 1xi8A1 ALA 218 HB3 -0.05 0.01 0.08 -0.04 1.41 1.41 1xi8A1 LEU 219 H -0.21 0.46 -0.16 -0.55 8.37 7.92 1xi8A1 LEU 219 HA -0.27 0.04 0.37 -0.75 4.35 3.73 1xi8A1 LEU 219 HB2 -0.76 0.05 0.14 -0.04 1.64 1.03 1xi8A1 LEU 219 HB3 -2.22 -0.04 -0.06 -0.04 1.64 -0.71 1xi8A1 LEU 219 HG -0.27 0.14 0.05 -0.04 1.64 1.52 1xi8A1 LEU 219 HD13 -0.44 -0.06 -0.15 -0.04 0.93 0.23 1xi8A1 LEU 219 HD23 -0.40 -0.01 -0.03 -0.04 0.89 0.42 1xi8A1 VAL 220 H -0.13 0.63 -0.19 -0.55 8.24 8.00 1xi8A1 VAL 220 HA 0.22 0.06 0.34 -0.75 4.13 4.00 1xi8A1 VAL 220 HB 0.13 -0.06 -0.06 -0.04 2.12 2.08 1xi8A1 VAL 220 HG13 0.00 0.05 -0.03 -0.04 0.97 0.95 1xi8A1 VAL 220 HG23 0.08 0.03 -0.34 -0.04 0.95 0.68 1xi8A1 GLU 221 H -0.05 0.42 -0.18 -0.55 8.60 8.25 1xi8A1 GLU 221 HA -0.03 0.20 0.41 -0.75 4.29 4.12 1xi8A1 GLU 221 HB2 -0.04 -0.02 0.16 -0.04 2.09 2.15 1xi8A1 GLU 221 HB3 -0.06 0.07 0.25 -0.04 1.99 2.21 1xi8A1 GLU 221 HG2 -0.05 -0.12 -0.02 -0.04 2.34 2.12 1xi8A1 GLU 221 HG3 -0.07 0.04 -0.31 -0.04 2.34 1.96 1xi8A1 ARG 222 H -0.12 0.63 -0.24 -0.55 8.46 8.18 1xi8A1 ARG 222 HA -0.25 -0.02 0.42 -0.75 4.34 3.75 1xi8A1 ARG 222 HB2 -0.17 -0.09 0.07 -0.04 1.90 1.66 1xi8A1 ARG 222 HB3 -0.20 0.10 0.12 -0.04 1.80 1.78 1xi8A1 ARG 222 HG2 -1.26 0.04 -0.16 -0.04 1.67 0.25 1xi8A1 ARG 222 HG3 -0.42 -0.05 0.08 -0.04 1.67 1.24 1xi8A1 ARG 222 HD2 -0.07 -0.09 -0.01 -0.04 3.22 3.01 1xi8A1 ARG 222 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.13 1xi8A1 TYR 223 H -0.07 0.28 -0.51 -0.55 8.29 7.44 1xi8A1 TYR 223 HA -1.02 0.21 1.02 -0.75 4.56 4.01 1xi8A1 TYR 223 HB2 0.10 0.01 0.13 -0.04 3.06 3.26 1xi8A1 TYR 223 HB3 -0.21 -0.06 0.17 -0.04 2.98 2.84 1xi8A1 TYR 223 HD2 -0.13 0.06 -0.01 -0.04 7.15 7.03 1xi8A1 TYR 223 HE2 0.11 0.04 0.00 -0.04 6.85 6.96 1xi8A1 PHE 224 H -0.31 0.31 -0.26 -0.55 8.34 7.53 1xi8A1 PHE 224 HA 0.01 0.04 0.32 -0.75 4.62 4.23 1xi8A1 PHE 224 HB2 0.01 0.11 -0.13 -0.04 3.15 3.10 1xi8A1 PHE 224 HB3 -0.00 -0.05 0.04 -0.04 3.06 3.01 1xi8A1 PHE 224 HD2 -0.01 0.07 -0.16 -0.04 7.28 7.13 1xi8A1 PHE 224 HE2 -0.04 -0.02 -0.03 -0.04 7.38 7.25 1xi8A1 PHE 224 HZ 0.19 -0.04 -0.03 -0.04 7.32 7.40 1xi8A1 GLY 225 H 0.09 0.37 -0.38 -0.55 8.43 7.95 1xi8A1 GLY 225 HA2 0.08 0.17 0.62 -0.51 4.01 4.38 1xi8A1 GLY 225 HA3 0.08 -0.10 0.19 -0.51 4.01 3.68 1xi8A1 GLU 226 H 0.04 0.73 0.22 -0.55 8.60 9.05 1xi8A1 GLU 226 HA 0.01 0.19 0.83 -0.75 4.29 4.58 1xi8A1 GLU 226 HB2 0.02 0.03 -0.05 -0.04 2.09 2.04 1xi8A1 GLU 226 HB3 0.02 -0.01 0.04 -0.04 1.99 2.00 1xi8A1 GLU 226 HG2 -0.00 -0.01 -0.28 -0.04 2.34 2.00 1xi8A1 GLU 226 HG3 -0.00 0.02 -0.01 -0.04 2.34 2.31 1xi8A1 PRO 227 HA 0.01 0.23 0.65 -0.51 4.44 4.81 1xi8A1 PRO 227 HB2 -0.02 -0.08 -0.04 -0.04 2.28 2.09 1xi8A1 PRO 227 HB3 -0.01 0.01 0.06 -0.04 2.02 2.04 1xi8A1 PRO 227 HG2 -0.02 -0.04 0.08 -0.04 2.03 2.00 1xi8A1 PRO 227 HG3 -0.02 0.21 0.11 -0.04 2.03 2.28 1xi8A1 PRO 227 HD2 -0.01 0.07 0.19 -0.04 3.68 3.89 1xi8A1 PRO 227 HD3 -0.00 0.30 0.01 -0.04 3.65 3.91 1xi8A1 ILE 228 H -0.03 0.60 0.22 -0.55 8.25 8.49 1xi8A1 ILE 228 HA -0.13 0.11 0.82 -0.75 4.18 4.22 1xi8A1 ILE 228 HB -0.08 -0.04 -0.05 -0.04 1.89 1.68 1xi8A1 ILE 228 HG12 -0.06 0.03 -0.13 -0.04 1.49 1.29 1xi8A1 ILE 228 HG13 -0.03 0.04 -0.66 -0.04 1.21 0.52 1xi8A1 ILE 228 HG23 -0.43 -0.00 -0.16 -0.04 0.93 0.30 1xi8A1 ILE 228 HD13 0.01 -0.01 -0.12 -0.04 0.88 0.72 1xi8A1 LEU 229 H -0.17 0.19 0.10 -0.55 8.37 7.93 1xi8A1 LEU 229 HA -0.10 0.13 0.79 -0.75 4.35 4.41 1xi8A1 LEU 229 HB2 -0.09 0.04 0.15 -0.04 1.64 1.69 1xi8A1 LEU 229 HB3 -0.05 -0.10 0.06 -0.04 1.64 1.50 1xi8A1 LEU 229 HG -0.06 0.01 -0.12 -0.04 1.64 1.42 1xi8A1 LEU 229 HD13 -0.04 0.00 -0.04 -0.04 0.93 0.81 1xi8A1 LEU 229 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.82 1xi8A1 TYR 230 H 0.05 0.59 0.40 -0.55 8.29 8.78 1xi8A1 TYR 230 HA -0.01 0.18 0.86 -0.75 4.56 4.84 1xi8A1 TYR 230 HB2 -0.02 0.05 0.03 -0.04 3.06 3.09 1xi8A1 TYR 230 HB3 -0.01 -0.03 0.12 -0.04 2.98 3.01 1xi8A1 TYR 230 HD2 -0.01 -0.04 -0.06 -0.04 7.15 7.00 1xi8A1 TYR 230 HE2 -0.00 -0.02 -0.06 -0.04 6.85 6.73 1xi8A1 GLY 231 H 0.03 -0.02 0.07 -0.55 8.43 7.96 1xi8A1 GLY 231 HA2 0.01 -0.05 0.30 -0.51 4.01 3.76 1xi8A1 GLY 231 HA3 0.03 0.14 0.45 -0.51 4.01 4.12 1xi8A1 VAL 232 H 0.01 0.10 0.21 -0.55 8.24 8.00 1xi8A1 VAL 232 HA 0.00 0.33 0.99 -0.75 4.13 4.70 1xi8A1 VAL 232 HB -0.00 0.04 0.03 -0.04 2.12 2.15 1xi8A1 VAL 232 HG13 -0.00 -0.03 -0.01 -0.04 0.97 0.89 1xi8A1 VAL 232 HG23 0.00 -0.01 -0.07 -0.04 0.95 0.83 1xi8A1 VAL 233 H -0.01 0.62 0.35 -0.55 8.24 8.65 1xi8A1 VAL 233 HA -0.00 0.19 0.88 -0.75 4.13 4.44 1xi8A1 VAL 233 HB -0.02 -0.02 0.00 -0.04 2.12 2.05 1xi8A1 VAL 233 HG13 -0.01 0.02 -0.22 -0.04 0.97 0.72 1xi8A1 VAL 233 HG23 -0.05 0.03 -0.18 -0.04 0.95 0.71 1xi8A1 PRO 234 HA -0.00 0.05 0.45 -0.51 4.44 4.43 1xi8A1 PRO 234 HB2 0.01 -0.10 -0.00 -0.04 2.28 2.15 1xi8A1 PRO 234 HB3 0.00 0.08 0.12 -0.04 2.02 2.18 1xi8A1 PRO 234 HG2 0.01 -0.03 0.11 -0.04 2.03 2.07 1xi8A1 PRO 234 HG3 0.00 0.09 0.10 -0.04 2.03 2.18 1xi8A1 PRO 234 HD2 0.00 0.17 0.26 -0.04 3.68 4.07 1xi8A1 PRO 234 HD3 0.00 0.18 0.12 -0.04 3.65 3.92 1xi8A1 ASP 235 H 0.00 0.15 0.13 -0.55 8.40 8.14 1xi8A1 ASP 235 HA -0.00 0.17 0.38 -0.75 4.63 4.42 1xi8A1 ASP 235 HB2 0.01 0.05 0.15 -0.04 2.71 2.89 1xi8A1 ASP 235 HB3 0.00 -0.01 0.15 -0.04 2.70 2.81 1xi8A1 ASN 236 H 0.02 0.24 -1.40 -0.55 8.53 6.84 1xi8A1 ASN 236 HA 0.04 0.09 0.62 -0.75 4.76 4.76 1xi8A1 ASN 236 HB2 0.02 0.03 -0.00 -0.04 2.88 2.89 1xi8A1 ASN 236 HB3 0.02 0.01 0.08 -0.04 2.79 2.86 1xi8A1 ASN 236 HD21 0.01 0.04 0.01 -0.04 7.03 7.06 1xi8A1 ASN 236 HD22 0.01 0.05 0.01 -0.04 7.74 7.76 1xi8A1 GLU 237 H 0.06 0.20 0.18 -0.55 8.60 8.49 1xi8A1 GLU 237 HA 0.35 0.14 0.27 -0.75 4.29 4.31 1xi8A1 GLU 237 HB2 0.05 0.07 0.13 -0.04 2.09 2.30 1xi8A1 GLU 237 HB3 0.00 -0.05 0.11 -0.04 1.99 2.02 1xi8A1 GLU 237 HG2 -0.19 -0.01 -0.09 -0.04 2.34 2.01 1xi8A1 GLU 237 HG3 -0.32 0.06 0.02 -0.04 2.34 2.06 1xi8A1 ASP 238 H 0.04 0.07 -0.08 -0.55 8.40 7.88 1xi8A1 ASP 238 HA 0.03 0.14 0.47 -0.75 4.63 4.51 1xi8A1 ASP 238 HB2 0.02 -0.07 0.07 -0.04 2.71 2.68 1xi8A1 ASP 238 HB3 0.01 0.06 -0.05 -0.04 2.70 2.69 1xi8A1 LEU 239 H 0.04 0.02 -0.29 -0.55 8.37 7.59 1xi8A1 LEU 239 HA 0.01 0.05 0.38 -0.75 4.35 4.04 1xi8A1 LEU 239 HB2 0.01 0.10 0.09 -0.04 1.64 1.80 1xi8A1 LEU 239 HB3 0.00 0.05 0.06 -0.04 1.64 1.71 1xi8A1 LEU 239 HG 0.01 -0.12 0.02 -0.04 1.64 1.51 1xi8A1 LEU 239 HD13 0.01 -0.00 0.04 -0.04 0.93 0.94 1xi8A1 LEU 239 HD23 0.01 0.02 -0.01 -0.04 0.89 0.86 1xi8A1 ILE 240 H 0.07 0.53 -0.22 -0.55 8.25 8.08 1xi8A1 ILE 240 HA -0.08 0.04 0.49 -0.75 4.18 3.87 1xi8A1 ILE 240 HB 0.13 0.06 0.08 -0.04 1.89 2.12 1xi8A1 ILE 240 HG12 -0.14 -0.04 -0.09 -0.04 1.49 1.18 1xi8A1 ILE 240 HG13 -0.02 0.18 -0.06 -0.04 1.21 1.27 1xi8A1 ILE 240 HG23 -0.78 -0.01 -0.14 -0.04 0.93 -0.03 1xi8A1 ILE 240 HD13 -0.08 -0.04 -0.19 -0.04 0.88 0.53 1xi8A1 ARG 241 H 0.22 0.57 -0.06 -0.55 8.46 8.64 1xi8A1 ARG 241 HA 0.20 0.05 0.36 -0.75 4.34 4.20 1xi8A1 SER 242 H 0.02 0.49 -0.11 -0.55 8.46 8.31 1xi8A1 SER 242 HA -0.02 0.05 0.47 -0.75 4.49 4.23 1xi8A1 SER 242 HB2 -0.02 -0.01 0.00 -0.04 3.95 3.88 1xi8A1 SER 242 HB3 -0.01 -0.02 0.07 -0.04 3.93 3.93 1xi8A1 ALA 243 H -0.04 0.48 -0.17 -0.55 8.40 8.13 1xi8A1 ALA 243 HA -0.14 0.00 0.43 -0.75 4.34 3.88 1xi8A1 ALA 243 HB3 -0.09 0.01 0.10 -0.04 1.41 1.39 1xi8A1 LEU 244 H -0.10 0.70 -0.22 -0.55 8.37 8.21 1xi8A1 LEU 244 HA -0.15 -0.01 0.43 -0.75 4.35 3.85 1xi8A1 LEU 244 HB2 -0.05 0.15 0.16 -0.04 1.64 1.86 1xi8A1 LEU 244 HB3 -0.07 -0.00 -0.11 -0.04 1.64 1.42 1xi8A1 LEU 244 HG -0.20 -0.00 -0.06 -0.04 1.64 1.34 1xi8A1 LEU 244 HD13 -0.17 -0.01 -0.15 -0.04 0.93 0.56 1xi8A1 LEU 244 HD23 -0.13 -0.01 -0.12 -0.04 0.89 0.59 1xi8A1 GLU 245 H -0.06 0.67 0.01 -0.55 8.60 8.68 1xi8A1 GLU 245 HA -0.05 0.02 0.34 -0.75 4.29 3.83 1xi8A1 GLU 245 HB2 -0.04 0.02 0.18 -0.04 2.09 2.21 1xi8A1 GLU 245 HB3 -0.03 -0.05 0.03 -0.04 1.99 1.89 1xi8A1 GLU 245 HG2 -0.01 0.28 0.10 -0.04 2.34 2.67 1xi8A1 GLU 245 HG3 -0.02 -0.09 0.00 -0.04 2.34 2.20 1xi8A1 LYS 246 H -0.12 0.64 -0.27 -0.55 8.42 8.12 1xi8A1 LYS 246 HA -0.07 -0.00 0.45 -0.75 4.32 3.95 1xi8A1 LYS 246 HB2 -0.10 0.03 0.09 -0.04 1.87 1.86 1xi8A1 LYS 246 HB3 -0.28 0.11 0.10 -0.04 1.79 1.69 1xi8A1 LYS 246 HG2 -0.02 -0.00 -0.10 -0.04 1.46 1.29 1xi8A1 LYS 246 HG3 -0.01 -0.05 0.02 -0.04 1.46 1.38 1xi8A1 LYS 246 HD2 -0.03 -0.02 -0.02 -0.04 1.69 1.59 1xi8A1 LYS 246 HD3 0.03 0.02 -0.04 -0.04 1.68 1.65 1xi8A1 LYS 246 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.94 1xi8A1 LYS 246 HE3 0.08 -0.03 -0.02 -0.04 2.99 2.98 1xi8A1 ALA 247 H -0.32 0.45 -0.16 -0.55 8.40 7.83 1xi8A1 ALA 247 HA -0.17 -0.01 0.39 -0.75 4.34 3.79 1xi8A1 ALA 247 HB3 -0.34 -0.00 0.07 -0.04 1.41 1.09 1xi8A1 LYS 248 H -0.09 0.70 -0.05 -0.55 8.42 8.43 1xi8A1 LYS 248 HA -0.02 0.07 0.39 -0.75 4.32 4.00 1xi8A1 LYS 248 HB2 -0.05 0.05 0.07 -0.04 1.87 1.90 1xi8A1 LYS 248 HB3 -0.04 -0.02 -0.02 -0.04 1.79 1.67 1xi8A1 LYS 248 HG2 -0.06 0.01 -0.04 -0.04 1.46 1.34 1xi8A1 LYS 248 HG3 -0.07 0.01 -0.11 -0.04 1.46 1.24 1xi8A1 LYS 248 HD2 -0.05 -0.04 -0.03 -0.04 1.69 1.53 1xi8A1 LYS 248 HD3 -0.07 0.09 0.00 -0.04 1.68 1.66 1xi8A1 LYS 248 HE2 -0.09 0.03 -0.05 -0.04 2.99 2.84 1xi8A1 LYS 248 HE3 -0.06 -0.05 -0.13 -0.04 2.99 2.71 1xi8A1 ARG 249 H -0.04 0.36 -0.39 -0.55 8.46 7.84 1xi8A1 ARG 249 HA -0.01 0.01 0.42 -0.75 4.34 4.02 1xi8A1 ARG 249 HB2 -0.01 0.15 0.14 -0.04 1.90 2.14 1xi8A1 ARG 249 HB3 0.00 -0.10 0.04 -0.04 1.80 1.70 1xi8A1 ARG 249 HG2 -0.02 -0.07 0.03 -0.04 1.67 1.57 1xi8A1 ARG 249 HG3 -0.03 0.43 0.12 -0.04 1.67 2.15 1xi8A1 ARG 249 HD2 -0.01 -0.05 0.01 -0.04 3.22 3.13 1xi8A1 ARG 249 HD3 -0.01 -0.07 -0.02 -0.04 3.22 3.07 1xi8A1 GLU 250 H 0.03 0.30 -0.25 -0.55 8.60 8.13 1xi8A1 GLU 250 HA 0.04 0.11 0.67 -0.75 4.29 4.36 1xi8A1 GLU 250 HB2 0.18 0.02 0.04 -0.04 2.09 2.28 1xi8A1 GLU 250 HB3 0.10 -0.09 0.06 -0.04 1.99 2.02 1xi8A1 GLU 250 HG2 0.06 -0.04 -0.11 -0.04 2.34 2.21 1xi8A1 GLU 250 HG3 0.06 0.26 0.03 -0.04 2.34 2.64 1xi8A1 CYS 251 H 0.04 0.44 -0.06 -0.55 8.50 8.37 1xi8A1 CYS 251 HA 0.06 0.13 1.02 -0.75 4.58 5.03 1xi8A1 CYS 251 HB2 0.07 0.07 -0.07 -0.04 2.97 3.01 1xi8A1 CYS 251 HB3 0.08 0.13 0.11 -0.04 2.97 3.24 1xi8A1 ASP 252 H 0.05 0.31 0.35 -0.55 8.40 8.56 1xi8A1 ASP 252 HA 0.03 0.14 0.71 -0.75 4.63 4.76 1xi8A1 ASP 252 HB2 0.05 0.02 0.13 -0.04 2.71 2.86 1xi8A1 ASP 252 HB3 0.04 0.01 0.18 -0.04 2.70 2.88 1xi8A1 LEU 253 H 0.07 0.24 0.07 -0.55 8.37 8.20 1xi8A1 LEU 253 HA 0.09 0.30 0.77 -0.75 4.35 4.75 1xi8A1 LEU 253 HB2 0.10 0.01 -0.46 -0.04 1.64 1.25 1xi8A1 LEU 253 HB3 0.12 -0.09 -0.08 -0.04 1.64 1.55 1xi8A1 LEU 253 HG 0.29 -0.08 -0.14 -0.04 1.64 1.67 1xi8A1 LEU 253 HD13 0.19 0.07 0.00 -0.04 0.93 1.16 1xi8A1 LEU 253 HD23 0.16 -0.01 -0.18 -0.04 0.89 0.81 1xi8A1 VAL 254 H 0.08 0.80 0.43 -0.55 8.24 9.00 1xi8A1 VAL 254 HA 0.09 0.16 1.11 -0.75 4.13 4.73 1xi8A1 VAL 254 HB -0.02 -0.00 0.01 -0.04 2.12 2.07 1xi8A1 VAL 254 HG13 -0.01 -0.03 -0.24 -0.04 0.97 0.64 1xi8A1 VAL 254 HG23 0.01 0.00 -0.35 -0.04 0.95 0.57 1xi8A1 LEU 255 H 0.09 0.95 0.32 -0.55 8.37 9.19 1xi8A1 LEU 255 HA 0.13 0.21 1.04 -0.75 4.35 4.98 1xi8A1 LEU 255 HB2 0.07 -0.03 0.18 -0.04 1.64 1.82 1xi8A1 LEU 255 HB3 0.07 -0.06 -0.01 -0.04 1.64 1.60 1xi8A1 LEU 255 HG 0.13 0.06 -0.23 -0.04 1.64 1.56 1xi8A1 LEU 255 HD13 0.10 -0.02 -0.13 -0.04 0.93 0.85 1xi8A1 LEU 255 HD23 0.15 0.01 -0.14 -0.04 0.89 0.88 1xi8A1 ILE 256 H 0.02 0.60 0.24 -0.55 8.25 8.56 1xi8A1 ILE 256 HA -0.02 0.28 1.08 -0.75 4.18 4.76 1xi8A1 ILE 256 HB -0.09 -0.02 -0.07 -0.04 1.89 1.67 1xi8A1 ILE 256 HG12 -0.12 0.11 -0.22 -0.04 1.49 1.22 1xi8A1 ILE 256 HG13 -0.10 -0.03 -0.09 -0.04 1.21 0.96 1xi8A1 ILE 256 HG23 -0.11 0.00 0.02 -0.04 0.93 0.80 1xi8A1 ILE 256 HD13 -0.27 -0.02 -0.10 -0.04 0.88 0.45 1xi8A1 THR 257 H -0.02 0.51 0.27 -0.55 8.28 8.50 1xi8A1 THR 257 HA -0.02 0.17 0.59 -0.75 4.39 4.38 1xi8A1 THR 257 HB -0.04 0.09 0.14 -0.04 4.32 4.47 1xi8A1 THR 257 HG23 -0.00 -0.01 -0.11 -0.04 1.22 1.06 1xi8A1 GLY 258 H -0.07 0.25 -0.47 -0.55 8.43 7.60 1xi8A1 GLY 258 HA2 -0.10 -0.06 0.12 -0.51 4.01 3.46 1xi8A1 GLY 258 HA3 -0.07 0.12 0.28 -0.51 4.01 3.83 1xi8A1 PHE 271 HA -0.07 -0.06 0.18 -0.75 4.62 3.92 1xi8A1 PHE 271 HB2 -0.10 -0.05 0.07 -0.04 3.15 3.03 1xi8A1 PHE 271 HB3 -0.09 0.02 -0.11 -0.04 3.06 2.84 1xi8A1 PHE 271 HD2 -0.06 0.01 0.11 -0.04 7.28 7.30 1xi8A1 PHE 271 HE2 -0.04 0.06 -0.07 -0.04 7.38 7.29 1xi8A1 PHE 271 HZ -0.03 -0.08 -0.05 -0.04 7.32 7.12 1xi8A1 VAL 272 H 0.05 0.20 0.07 -0.55 8.24 8.00 1xi8A1 VAL 272 HA -0.06 0.20 0.83 -0.75 4.13 4.34 1xi8A1 VAL 272 HB -0.13 -0.05 -0.09 -0.04 2.12 1.80 1xi8A1 VAL 272 HG13 -0.23 0.02 -0.37 -0.04 0.97 0.34 1xi8A1 VAL 272 HG23 -0.07 0.00 -0.27 -0.04 0.95 0.57 1xi8A1 ASN 273 H -0.10 0.18 0.03 -0.55 8.53 8.10 1xi8A1 ASN 273 HA -0.08 0.12 0.74 -0.75 4.76 4.78 1xi8A1 ASN 273 HB2 -0.09 -0.03 0.18 -0.04 2.88 2.90 1xi8A1 ASN 273 HB3 -0.07 0.04 0.05 -0.04 2.79 2.77 1xi8A1 ASN 273 HD21 -0.05 -0.01 -0.01 -0.04 7.03 6.93 1xi8A1 ASN 273 HD22 -0.06 -0.00 0.03 -0.04 7.74 7.67 1xi8A1 LEU 274 H -0.13 0.28 0.04 -0.55 8.37 8.01 1xi8A1 LEU 274 HA -0.29 0.05 0.40 -0.75 4.35 3.75 1xi8A1 LEU 274 HB2 -0.13 -0.03 0.00 -0.04 1.64 1.44 1xi8A1 LEU 274 HB3 -0.26 0.16 0.05 -0.04 1.64 1.55 1xi8A1 LEU 274 HG -0.20 0.11 -0.11 -0.04 1.64 1.40 1xi8A1 LEU 274 HD13 -0.40 -0.01 -0.01 -0.04 0.93 0.47 1xi8A1 LEU 274 HD23 -0.32 -0.03 -0.25 -0.04 0.89 0.25 1xi8A1 LEU 275 H -0.24 0.53 0.51 -0.55 8.37 8.62 1xi8A1 LEU 275 HA 0.01 0.10 0.68 -0.75 4.35 4.38 1xi8A1 LEU 275 HB2 0.10 0.01 0.06 -0.04 1.64 1.76 1xi8A1 LEU 275 HB3 0.13 -0.02 0.12 -0.04 1.64 1.82 1xi8A1 LEU 275 HG -0.09 -0.06 0.15 -0.04 1.64 1.59 1xi8A1 LEU 275 HD13 0.13 0.00 0.01 -0.04 0.93 1.02 1xi8A1 LEU 275 HD23 -0.02 0.01 -0.03 -0.04 0.89 0.81 1xi8A1 PHE 276 H -0.29 0.29 0.14 -0.55 8.34 7.94 1xi8A1 PHE 276 HA 0.05 0.13 0.27 -0.75 4.62 4.32 1xi8A1 PHE 276 HB2 0.06 0.01 0.11 -0.04 3.15 3.28 1xi8A1 PHE 276 HB3 0.05 0.16 0.09 -0.04 3.06 3.32 1xi8A1 PHE 276 HD2 0.05 0.08 -0.29 -0.04 7.28 7.09 1xi8A1 PHE 276 HE2 -0.09 0.04 -0.20 -0.04 7.38 7.09 1xi8A1 PHE 276 HZ -0.21 -0.00 -0.21 -0.04 7.32 6.86 1xi8A1 HIS 277 H 0.30 0.29 0.03 -0.55 8.41 8.48 1xi8A1 HIS 277 HA 0.05 0.12 0.71 -0.75 4.63 4.75 1xi8A1 HIS 277 HB2 -0.03 -0.01 -0.27 -0.04 3.26 2.92 1xi8A1 HIS 277 HB3 0.03 -0.00 0.08 -0.04 3.20 3.27 1xi8A1 HIS 277 HD2 0.01 -0.04 -0.02 -0.04 6.97 6.88 1xi8A1 HIS 277 HE1 0.01 0.01 -0.01 -0.04 7.75 7.71 1xi8A1 GLY 278 H 0.22 0.68 -0.06 -0.55 8.43 8.72 1xi8A1 GLY 278 HA2 0.03 0.10 0.46 -0.51 4.01 4.09 1xi8A1 GLY 278 HA3 -0.02 0.11 0.80 -0.51 4.01 4.39 1xi8A1 THR 279 H 0.10 0.64 0.36 -0.55 8.28 8.84 1xi8A1 THR 279 HA 0.07 0.16 0.95 -0.75 4.39 4.82 1xi8A1 THR 279 HB 0.10 0.00 0.16 -0.04 4.32 4.54 1xi8A1 THR 279 HG23 0.07 0.03 -0.21 -0.04 1.22 1.07 1xi8A1 THR 280 H 0.10 0.25 0.22 -0.55 8.28 8.30 1xi8A1 THR 280 HA 0.09 0.22 0.51 -0.75 4.39 4.45 1xi8A1 THR 280 HB 0.13 0.05 0.15 -0.04 4.32 4.61 1xi8A1 THR 280 HG23 0.07 0.05 -0.11 -0.04 1.22 1.19 1xi8A1 ILE 281 H 0.15 0.03 -0.36 -0.55 8.25 7.52 1xi8A1 ILE 281 HA 0.21 0.16 0.51 -0.75 4.18 4.31 1xi8A1 ILE 281 HB 0.12 0.11 0.00 -0.04 1.89 2.09 1xi8A1 ILE 281 HG12 0.18 -0.06 -0.19 -0.04 1.49 1.38 1xi8A1 ILE 281 HG13 0.12 0.04 -0.65 -0.04 1.21 0.68 1xi8A1 ILE 281 HG23 0.01 -0.04 -0.02 -0.04 0.93 0.84 1xi8A1 ILE 281 HD13 0.21 0.01 -0.13 -0.04 0.88 0.94 1xi8A1 ARG 282 H 0.15 0.62 0.22 -0.55 8.46 8.89 1xi8A1 ARG 282 HA 0.09 -0.08 0.55 -0.75 4.34 4.14 1xi8A1 PRO 283 HA 0.08 0.11 0.37 -0.51 4.44 4.48 1xi8A1 PRO 283 HB2 0.08 -0.10 0.09 -0.04 2.28 2.30 1xi8A1 PRO 283 HB3 0.06 0.12 0.04 -0.04 2.02 2.21 1xi8A1 PRO 283 HG2 0.06 0.04 -0.06 -0.04 2.03 2.03 1xi8A1 PRO 283 HG3 0.10 -0.03 -0.06 -0.04 2.03 2.00 1xi8A1 PRO 283 HD2 0.20 0.15 0.54 -0.04 3.68 4.54 1xi8A1 PRO 283 HD3 0.13 0.13 0.06 -0.04 3.65 3.93 1xi8A1 GLY 284 H 0.09 0.29 0.20 -0.55 8.43 8.47 1xi8A1 GLY 284 HA2 0.09 -0.09 0.32 -0.51 4.01 3.82 1xi8A1 GLY 284 HA3 0.07 0.18 0.48 -0.51 4.01 4.22 1xi8A1 ARG 285 H 0.09 -0.00 0.02 -0.55 8.46 8.01 1xi8A1 ARG 285 HA 0.10 0.09 0.32 -0.75 4.34 4.10 1xi8A1 ARG 285 HB2 0.08 0.24 0.16 -0.04 1.90 2.34 1xi8A1 ARG 285 HB3 0.07 -0.12 0.19 -0.04 1.80 1.90 1xi8A1 ARG 285 HG2 0.04 -0.06 -0.13 -0.04 1.67 1.48 1xi8A1 ARG 285 HG3 0.06 0.12 0.04 -0.04 1.67 1.85 1xi8A1 ARG 285 HD2 0.06 0.09 0.02 -0.04 3.22 3.35 1xi8A1 ARG 285 HD3 0.05 -0.07 0.03 -0.04 3.22 3.19 1xi8A1 PRO 286 HA -0.02 0.10 0.38 -0.51 4.44 4.38 1xi8A1 PRO 286 HB2 0.07 0.02 -0.10 -0.04 2.28 2.24 1xi8A1 PRO 286 HB3 0.00 0.06 0.08 -0.04 2.02 2.11 1xi8A1 PRO 286 HG2 0.08 -0.02 0.02 -0.04 2.03 2.07 1xi8A1 PRO 286 HG3 0.04 0.07 0.05 -0.04 2.03 2.15 1xi8A1 PRO 286 HD2 0.09 -0.01 -0.17 -0.04 3.68 3.55 1xi8A1 PRO 286 HD3 0.08 0.04 0.14 -0.04 3.65 3.87 1xi8A1 ILE 287 H 0.10 0.31 -0.60 -0.55 8.25 7.51 1xi8A1 ILE 287 HA 0.11 0.19 0.32 -0.75 4.18 4.04 1xi8A1 ILE 287 HB 0.07 -0.02 0.11 -0.04 1.89 2.00 1xi8A1 ILE 287 HG12 0.01 0.01 -0.26 -0.04 1.49 1.21 1xi8A1 ILE 287 HG13 0.08 0.15 0.05 -0.04 1.21 1.45 1xi8A1 ILE 287 HG23 0.06 0.00 -0.03 -0.04 0.93 0.92 1xi8A1 ILE 287 HD13 -0.08 -0.04 -0.08 -0.04 0.88 0.64 1xi8A1 GLY 288 H 0.06 0.43 0.37 -0.55 8.43 8.75 1xi8A1 GLY 288 HA2 -0.15 0.20 0.92 -0.51 4.01 4.47 1xi8A1 GLY 288 HA3 -0.11 0.03 0.47 -0.51 4.01 3.89 1xi8A1 TYR 289 H -0.88 0.43 0.33 -0.55 8.29 7.63 1xi8A1 TYR 289 HA -0.52 0.34 0.89 -0.75 4.56 4.53 1xi8A1 TYR 289 HB2 -0.59 0.02 -0.08 -0.04 3.06 2.37 1xi8A1 TYR 289 HB3 -0.95 -0.03 -0.01 -0.04 2.98 1.94 1xi8A1 TYR 289 HD2 -0.96 0.00 -0.27 -0.04 7.15 5.88 1xi8A1 TYR 289 HE2 -0.32 0.06 -0.17 -0.04 6.85 6.38 1xi8A1 GLY 290 H -1.42 0.53 0.15 -0.55 8.43 7.15 1xi8A1 GLY 290 HA2 -0.77 0.00 0.41 -0.51 4.01 3.14 1xi8A1 GLY 290 HA3 -0.50 0.14 0.41 -0.51 4.01 3.55 1xi8A1 GLU 291 H -0.39 0.19 0.15 -0.55 8.60 8.01 1xi8A1 GLU 291 HA -0.17 0.08 0.39 -0.75 4.29 3.84 1xi8A1 GLU 291 HB2 -0.20 0.08 0.01 -0.04 2.09 1.95 1xi8A1 GLU 291 HB3 -0.13 0.05 0.14 -0.04 1.99 2.02 1xi8A1 GLU 291 HG2 -0.13 0.05 0.07 -0.04 2.34 2.28 1xi8A1 GLU 291 HG3 -0.21 0.02 -0.22 -0.04 2.34 1.89 1xi8A1 ARG 292 H -0.25 0.06 -0.12 -0.55 8.46 7.60 1xi8A1 ARG 292 HA 0.11 0.04 0.29 -0.75 4.34 4.02 1xi8A1 ARG 292 HB2 -0.05 0.19 -0.11 -0.04 1.90 1.90 1xi8A1 ARG 292 HB3 0.02 0.08 0.06 -0.04 1.80 1.92 1xi8A1 ARG 292 HG2 -0.01 -0.16 -0.21 -0.04 1.67 1.25 1xi8A1 ARG 292 HG3 0.00 0.07 -0.04 -0.04 1.67 1.66 1xi8A1 ARG 292 HD2 0.06 0.30 0.17 -0.04 3.22 3.71 1xi8A1 ARG 292 HD3 0.10 -0.11 0.07 -0.04 3.22 3.24 1xi8A1 VAL 293 H -0.48 0.34 -0.54 -0.55 8.24 7.01 1xi8A1 VAL 293 HA -0.04 0.28 1.23 -0.75 4.13 4.85 1xi8A1 VAL 293 HB -0.11 0.01 -0.12 -0.04 2.12 1.86 1xi8A1 VAL 293 HG13 -0.24 0.01 -0.06 -0.04 0.97 0.64 1xi8A1 VAL 293 HG23 -0.09 -0.03 -0.36 -0.04 0.95 0.42 1xi8A1 PHE 294 H 0.20 0.65 0.34 -0.55 8.34 8.98 1xi8A1 PHE 294 HA 0.00 0.26 1.08 -0.75 4.62 5.20 1xi8A1 PHE 294 HB2 0.03 -0.04 0.15 -0.04 3.15 3.25 1xi8A1 PHE 294 HB3 -0.00 -0.03 -0.09 -0.04 3.06 2.90 1xi8A1 PHE 294 HD2 0.01 0.07 -0.10 -0.04 7.28 7.21 1xi8A1 PHE 294 HE2 -0.03 0.03 -0.16 -0.04 7.38 7.19 1xi8A1 PHE 294 HZ -0.12 0.04 -0.18 -0.04 7.32 7.01 1xi8A1 VAL 295 H -0.03 0.53 0.14 -0.55 8.24 8.33 1xi8A1 VAL 295 HA -0.03 0.14 0.79 -0.75 4.13 4.27 1xi8A1 VAL 295 HB -0.10 -0.07 0.19 -0.04 2.12 2.09 1xi8A1 VAL 295 HG13 -0.04 0.00 -0.14 -0.04 0.97 0.74 1xi8A1 VAL 295 HG23 -0.17 0.01 -0.18 -0.04 0.95 0.56 1xi8A1 MET 296 H 0.01 0.76 0.25 -0.55 8.47 8.95 1xi8A1 MET 296 HA 0.05 0.13 0.71 -0.75 4.52 4.65 1xi8A1 MET 296 HB2 0.02 0.03 -0.11 -0.04 2.15 2.04 1xi8A1 MET 296 HB3 0.02 -0.15 0.04 -0.04 2.03 1.90 1xi8A1 MET 296 HG2 0.04 0.01 -0.22 -0.04 2.63 2.41 1xi8A1 MET 296 HG3 0.10 0.13 -0.29 -0.04 2.56 2.46 1xi8A1 MET 296 HE3 -0.00 -0.02 -0.10 -0.04 2.10 1.93 1xi8A1 SER 297 H 0.02 0.08 0.04 -0.55 8.46 8.06 1xi8A1 SER 297 HA -0.04 0.27 0.46 -0.75 4.49 4.42 1xi8A1 SER 297 HB2 0.06 0.12 0.06 -0.04 3.95 4.14 1xi8A1 SER 297 HB3 0.04 -0.01 -0.05 -0.04 3.93 3.87 1xi8A1 GLY 298 H -0.35 0.19 0.19 -0.55 8.43 7.92 1xi8A1 GLY 298 HA2 -0.12 0.15 0.86 -0.51 4.01 4.40 1xi8A1 GLY 298 HA3 -0.29 0.11 0.37 -0.51 4.01 3.68 1xi8A1 TYR 299 H -0.17 0.03 0.02 -0.55 8.29 7.62 1xi8A1 TYR 299 HA 0.02 0.32 0.78 -0.75 4.56 4.92 1xi8A1 TYR 299 HB2 0.02 -0.15 0.11 -0.04 3.06 3.01 1xi8A1 TYR 299 HB3 0.02 -0.02 -0.24 -0.04 2.98 2.70 1xi8A1 TYR 299 HD2 0.02 0.03 -0.01 -0.04 7.15 7.15 1xi8A1 TYR 299 HE2 0.02 0.08 -0.01 -0.04 6.85 6.90 1xi8A1 PRO 300 HA 0.06 0.07 0.30 -0.51 4.44 4.35 1xi8A1 PRO 300 HB2 0.04 -0.00 0.01 -0.04 2.28 2.29 1xi8A1 PRO 300 HB3 0.02 0.07 0.04 -0.04 2.02 2.11 1xi8A1 PRO 300 HG2 0.05 0.14 0.13 -0.04 2.03 2.31 1xi8A1 PRO 300 HG3 0.04 0.02 0.11 -0.04 2.03 2.16 1xi8A1 PRO 300 HD2 0.16 0.05 0.26 -0.04 3.68 4.11 1xi8A1 PRO 300 HD3 0.08 0.38 0.31 -0.04 3.65 4.38 1xi8A1 VAL 301 H 0.08 0.34 -0.15 -0.55 8.24 7.96 1xi8A1 VAL 301 HA 0.05 0.14 0.43 -0.75 4.13 4.00 1xi8A1 VAL 301 HB 0.03 0.01 0.01 -0.04 2.12 2.13 1xi8A1 VAL 301 HG13 0.06 -0.04 0.05 -0.04 0.97 1.00 1xi8A1 VAL 301 HG23 0.07 0.03 -0.01 -0.04 0.95 1.00 1xi8A1 ALA 302 H 0.13 0.03 -0.08 -0.55 8.40 7.93 1xi8A1 ALA 302 HA 0.05 0.15 0.46 -0.75 4.34 4.25 1xi8A1 ALA 302 HB3 0.15 0.00 0.17 -0.04 1.41 1.69 1xi8A1 VAL 303 H 0.08 0.53 -0.20 -0.55 8.24 8.11 1xi8A1 VAL 303 HA 0.03 0.01 0.37 -0.75 4.13 3.80 1xi8A1 VAL 303 HB 0.06 0.07 -0.04 -0.04 2.12 2.17 1xi8A1 VAL 303 HG13 0.02 0.01 -0.20 -0.04 0.97 0.76 1xi8A1 VAL 303 HG23 0.02 -0.01 -0.30 -0.04 0.95 0.62 1xi8A1 PHE 304 H 0.17 0.45 -0.17 -0.55 8.34 8.25 1xi8A1 PHE 304 HA -0.03 0.06 0.39 -0.75 4.62 4.28 1xi8A1 PHE 304 HB2 -0.04 0.04 0.10 -0.04 3.15 3.21 1xi8A1 PHE 304 HB3 -0.06 0.05 0.13 -0.04 3.06 3.13 1xi8A1 PHE 304 HD2 -0.07 -0.01 -0.14 -0.04 7.28 7.02 1xi8A1 PHE 304 HE2 -0.18 0.03 -0.09 -0.04 7.38 7.10 1xi8A1 PHE 304 HZ -1.41 0.05 -0.08 -0.04 7.32 5.84 1xi8A1 THR 305 H -0.02 0.44 -0.26 -0.55 8.28 7.90 1xi8A1 THR 305 HA -1.26 0.03 0.34 -0.75 4.39 2.74 1xi8A1 THR 305 HB -0.14 0.02 0.09 -0.04 4.32 4.24 1xi8A1 THR 305 HG23 -0.36 0.02 -0.20 -0.04 1.22 0.65 1xi8A1 GLN 306 H -0.07 0.59 -0.16 -0.55 8.47 8.28 1xi8A1 GLN 306 HA 0.10 0.05 0.39 -0.75 4.36 4.14 1xi8A1 GLN 306 HB2 0.01 0.04 0.13 -0.04 2.15 2.29 1xi8A1 GLN 306 HB3 0.01 -0.03 -0.00 -0.04 2.02 1.96 1xi8A1 GLN 306 HG2 0.10 0.06 0.07 -0.04 2.40 2.59 1xi8A1 GLN 306 HG3 0.04 0.07 0.12 -0.04 2.39 2.58 1xi8A1 GLN 306 HE21 0.07 -0.09 -0.07 -0.04 6.97 6.83 1xi8A1 GLN 306 HE22 0.08 0.74 0.17 -0.04 7.69 8.65 1xi8A1 PHE 307 H -0.03 0.48 -0.34 -0.55 8.34 7.89 1xi8A1 PHE 307 HA -0.27 -0.07 0.43 -0.75 4.62 3.95 1xi8A1 PHE 307 HB2 -0.23 0.01 0.06 -0.04 3.15 2.96 1xi8A1 PHE 307 HB3 -0.43 0.13 0.13 -0.04 3.06 2.86 1xi8A1 PHE 307 HD2 -0.60 0.02 -0.21 -0.04 7.28 6.45 1xi8A1 PHE 307 HE2 -0.38 0.07 -0.17 -0.04 7.38 6.86 1xi8A1 PHE 307 HZ -0.07 0.22 -0.25 -0.04 7.32 7.18 1xi8A1 HIS 308 H -0.18 0.54 -0.09 -0.55 8.41 8.13 1xi8A1 HIS 308 HA -0.31 0.05 0.41 -0.75 4.63 4.03 1xi8A1 HIS 308 HB2 -0.44 0.07 0.07 -0.04 3.26 2.91 1xi8A1 HIS 308 HB3 -0.22 -0.02 -0.08 -0.04 3.20 2.83 1xi8A1 HIS 308 HD2 -1.53 0.08 -0.02 -0.04 6.97 5.45 1xi8A1 HIS 308 HE1 0.22 0.17 -0.01 -0.04 7.75 8.09 1xi8A1 LEU 309 H -0.15 0.49 -0.20 -0.55 8.37 7.96 1xi8A1 LEU 309 HA 0.06 0.10 0.52 -0.75 4.35 4.27 1xi8A1 LEU 309 HB2 -0.09 0.05 0.01 -0.04 1.64 1.56 1xi8A1 LEU 309 HB3 -0.54 -0.09 0.00 -0.04 1.64 0.98 1xi8A1 LEU 309 HG -0.20 0.16 -0.02 -0.04 1.64 1.54 1xi8A1 LEU 309 HD13 -0.11 -0.03 -0.12 -0.04 0.93 0.63 1xi8A1 LEU 309 HD23 0.10 -0.02 -0.16 -0.04 0.89 0.78 1xi8A1 PHE 310 H -0.08 0.26 -0.37 -0.55 8.34 7.60 1xi8A1 PHE 310 HA 0.10 0.19 0.96 -0.75 4.62 5.11 1xi8A1 PHE 310 HB2 -0.19 0.16 0.08 -0.04 3.15 3.16 1xi8A1 PHE 310 HB3 -0.11 -0.03 -0.11 -0.04 3.06 2.77 1xi8A1 PHE 310 HD2 0.14 0.00 -0.10 -0.04 7.28 7.28 1xi8A1 PHE 310 HE2 0.06 -0.04 -0.29 -0.04 7.38 7.07 1xi8A1 PHE 310 HZ 0.12 -0.08 -0.11 -0.04 7.32 7.21 1xi8A1 VAL 311 H -0.46 0.29 0.23 -0.55 8.24 7.75 1xi8A1 VAL 311 HA -0.57 0.03 0.26 -0.75 4.13 3.09 1xi8A1 VAL 311 HB -1.00 -0.01 0.15 -0.04 2.12 1.22 1xi8A1 VAL 311 HG13 -0.28 0.02 -0.16 -0.04 0.97 0.51 1xi8A1 VAL 311 HG23 -0.89 0.01 -0.06 -0.04 0.95 -0.03 1xi8A1 LYS 312 H -1.22 0.76 0.05 -0.55 8.42 7.47 1xi8A1 LYS 312 HA -0.68 0.10 0.41 -0.75 4.32 3.40 1xi8A1 LYS 312 HB2 -1.05 -0.03 -0.01 -0.04 1.87 0.74 1xi8A1 LYS 312 HB3 -0.78 0.07 0.01 -0.04 1.79 1.05 1xi8A1 LYS 312 HG2 -0.40 -0.04 -0.27 -0.04 1.46 0.71 1xi8A1 LYS 312 HG3 -1.10 0.04 -0.00 -0.04 1.46 0.36 1xi8A1 LYS 312 HD2 -0.53 0.07 -0.06 -0.04 1.69 1.13 1xi8A1 LYS 312 HD3 -0.87 -0.03 -0.04 -0.04 1.68 0.70 1xi8A1 LYS 312 HE2 -0.29 0.13 0.05 -0.04 2.99 2.84 1xi8A1 LYS 312 HE3 -0.31 -0.05 -0.10 -0.04 2.99 2.49 1xi8A1 HIS 313 H -0.33 0.21 -0.53 -0.55 8.41 7.22 1xi8A1 HIS 313 HA -0.05 0.06 0.40 -0.75 4.63 4.28 1xi8A1 HIS 313 HB2 -0.04 0.14 0.01 -0.04 3.26 3.33 1xi8A1 HIS 313 HB3 0.02 -0.04 -0.03 -0.04 3.20 3.10 1xi8A1 HIS 313 HD2 -0.07 0.17 -0.40 -0.04 6.97 6.62 1xi8A1 HIS 313 HE1 0.10 -0.07 -0.09 -0.04 7.75 7.64 1xi8A1 ALA 314 H -0.03 0.47 -0.06 -0.55 8.40 8.23 1xi8A1 ALA 314 HA 0.04 0.03 0.41 -0.75 4.34 4.07 1xi8A1 ALA 314 HB3 0.14 0.02 -0.00 -0.04 1.41 1.53 1xi8A1 LEU 315 H -0.10 0.57 -0.22 -0.55 8.37 8.07 1xi8A1 LEU 315 HA 0.04 0.02 0.46 -0.75 4.35 4.11 1xi8A1 LEU 315 HB2 -0.04 0.07 0.16 -0.04 1.64 1.79 1xi8A1 LEU 315 HB3 0.17 0.16 0.02 -0.04 1.64 1.94 1xi8A1 LEU 315 HG 0.00 -0.08 -0.06 -0.04 1.64 1.46 1xi8A1 LEU 315 HD13 0.03 0.02 -0.10 -0.04 0.93 0.84 1xi8A1 LEU 315 HD23 0.10 -0.01 -0.06 -0.04 0.89 0.88 1xi8A1 ALA 316 H -0.12 0.42 -0.18 -0.55 8.40 7.97 1xi8A1 ALA 316 HA -0.28 0.01 0.44 -0.75 4.34 3.76 1xi8A1 ALA 316 HB3 -0.66 0.05 0.09 -0.04 1.41 0.85 1xi8A1 LYS 317 H -0.06 0.57 -0.13 -0.55 8.42 8.24 1xi8A1 LYS 317 HA -0.04 -0.01 0.44 -0.75 4.32 3.96 1xi8A1 LEU 318 H -0.02 0.42 -0.32 -0.55 8.37 7.91 1xi8A1 LEU 318 HA -0.01 0.01 0.34 -0.75 4.35 3.94 1xi8A1 LEU 318 HB2 0.01 0.15 0.19 -0.04 1.64 1.95 1xi8A1 LEU 318 HB3 0.01 -0.06 0.00 -0.04 1.64 1.56 1xi8A1 LEU 318 HG 0.03 0.14 0.03 -0.04 1.64 1.80 1xi8A1 LEU 318 HD13 0.05 -0.02 -0.05 -0.04 0.93 0.87 1xi8A1 LEU 318 HD23 0.02 -0.03 -0.03 -0.04 0.89 0.80 1xi8A1 VAL 319 H -0.07 0.44 -0.09 -0.55 8.24 7.97 1xi8A1 VAL 319 HA -0.06 0.15 0.76 -0.75 4.13 4.23 1xi8A1 VAL 319 HB -0.14 -0.07 0.07 -0.04 2.12 1.94 1xi8A1 VAL 319 HG13 0.01 0.03 -0.01 -0.04 0.97 0.96 1xi8A1 VAL 319 HG23 -0.37 0.04 -0.02 -0.04 0.95 0.56 1xi8A1 GLY 320 H -0.10 0.29 -0.35 -0.55 8.43 7.72 1xi8A1 GLY 320 HA2 -0.07 -0.00 0.28 -0.51 4.01 3.71 1xi8A1 GLY 320 HA3 -0.07 0.01 0.44 -0.51 4.01 3.87 1xi8A1 ALA 321 H -0.27 0.32 0.03 -0.55 8.40 7.93 1xi8A1 ALA 321 HA -0.20 0.19 0.55 -0.75 4.34 4.13 1xi8A1 ALA 321 HB3 -0.71 -0.02 -0.01 -0.04 1.41 0.63 1xi8A1 LYS 322 H -0.02 0.67 0.28 -0.55 8.42 8.80 1xi8A1 LYS 322 HA 0.12 0.07 0.82 -0.75 4.32 4.57 1xi8A1 LYS 322 HB2 0.02 0.13 -0.03 -0.04 1.87 1.94 1xi8A1 LYS 322 HB3 0.04 -0.08 -0.07 -0.04 1.79 1.63 1xi8A1 LYS 322 HG2 0.01 -0.02 -0.04 -0.04 1.46 1.36 1xi8A1 LYS 322 HG3 0.03 -0.10 0.01 -0.04 1.46 1.36 1xi8A1 LYS 322 HD2 0.02 0.06 -0.43 -0.04 1.69 1.30 1xi8A1 LYS 322 HD3 -0.01 0.19 -0.10 -0.04 1.68 1.72 1xi8A1 LYS 322 HE2 -0.00 -0.00 -0.06 -0.04 2.99 2.89 1xi8A1 LYS 322 HE3 0.01 -0.10 -0.05 -0.04 2.99 2.80 1xi8A1 ASP 323 H 0.08 0.11 0.13 -0.55 8.40 8.18 1xi8A1 ASP 323 HA -0.01 -0.02 0.39 -0.75 4.63 4.23 1xi8A1 ASP 323 HB2 0.06 0.16 -0.17 -0.04 2.71 2.72 1xi8A1 ASP 323 HB3 0.03 -0.00 0.20 -0.04 2.70 2.89 1xi8A1 TYR 324 H 0.01 0.07 -0.12 -0.55 8.29 7.70 1xi8A1 TYR 324 HA 0.23 0.22 0.62 -0.75 4.56 4.88 1xi8A1 TYR 324 HB2 0.53 0.05 0.07 -0.04 3.06 3.66 1xi8A1 TYR 324 HB3 0.38 0.06 -0.14 -0.04 2.98 3.23 1xi8A1 TYR 324 HD2 0.13 0.00 -0.24 -0.04 7.15 7.00 1xi8A1 TYR 324 HE2 0.01 0.00 -0.12 -0.04 6.85 6.70 1xi8A1 GLU 325 H -0.21 0.03 -0.16 -0.55 8.60 7.72 1xi8A1 GLU 325 HA 0.06 0.24 0.64 -0.75 4.29 4.48 1xi8A1 GLU 325 HB2 -0.05 -0.05 -0.05 -0.04 2.09 1.89 1xi8A1 GLU 325 HB3 -0.01 0.16 -0.05 -0.04 1.99 2.04 1xi8A1 GLU 325 HG2 -0.87 -0.08 -0.14 -0.04 2.34 1.20 1xi8A1 GLU 325 HG3 -0.27 -0.05 -0.09 -0.04 2.34 1.89 1xi8A1 VAL 326 H -0.02 0.26 0.12 -0.55 8.24 8.05 1xi8A1 VAL 326 HA -0.07 0.17 0.92 -0.75 4.13 4.41 1xi8A1 VAL 326 HB -0.04 -0.09 0.14 -0.04 2.12 2.09 1xi8A1 VAL 326 HG13 -0.04 0.02 -0.09 -0.04 0.97 0.82 1xi8A1 VAL 326 HG23 0.02 0.03 -0.18 -0.04 0.95 0.78 1xi8A1 LYS 327 H -0.14 0.17 0.12 -0.55 8.42 8.02 1xi8A1 LYS 327 HA -0.10 0.25 0.87 -0.75 4.32 4.59 1xi8A1 LYS 327 HB2 -0.37 -0.02 0.11 -0.04 1.87 1.55 1xi8A1 LYS 327 HB3 -0.28 0.01 -0.06 -0.04 1.79 1.42 1xi8A1 LYS 327 HG2 -0.21 0.03 -0.10 -0.04 1.46 1.14 1xi8A1 LYS 327 HG3 -0.29 0.00 -0.06 -0.04 1.46 1.08 1xi8A1 LYS 327 HD2 -0.74 -0.02 -0.06 -0.04 1.69 0.82 1xi8A1 LYS 327 HD3 -0.40 0.01 -0.06 -0.04 1.68 1.18 1xi8A1 LYS 327 HE2 -0.57 0.02 -0.03 -0.04 2.99 2.37 1xi8A1 LYS 327 HE3 -1.33 -0.01 -0.04 -0.04 2.99 1.57 1xi8A1 VAL 328 H 0.02 0.58 0.36 -0.55 8.24 8.65 1xi8A1 VAL 328 HA 0.16 0.18 0.87 -0.75 4.13 4.58 1xi8A1 VAL 328 HB -0.18 -0.01 0.08 -0.04 2.12 1.96 1xi8A1 VAL 328 HG13 -0.18 0.02 -0.25 -0.04 0.97 0.52 1xi8A1 VAL 328 HG23 -0.75 0.02 -0.23 -0.04 0.95 -0.05 1xi8A1 ARG 329 H 0.01 0.12 0.14 -0.55 8.46 8.18 1xi8A1 ARG 329 HA -0.46 0.30 0.78 -0.75 4.34 4.21 1xi8A1 ALA 330 H -0.23 0.58 0.33 -0.55 8.40 8.53 1xi8A1 ALA 330 HA 0.03 0.33 0.64 -0.75 4.34 4.59 1xi8A1 ALA 330 HB3 0.07 -0.02 -0.39 -0.04 1.41 1.03 1xi8A1 VAL 331 H -0.04 0.66 0.33 -0.55 8.24 8.63 1xi8A1 VAL 331 HA -0.10 0.16 0.66 -0.75 4.13 4.10 1xi8A1 VAL 331 HB -0.05 0.00 0.14 -0.04 2.12 2.17 1xi8A1 VAL 331 HG13 -0.05 0.04 -0.19 -0.04 0.97 0.73 1xi8A1 VAL 331 HG23 -0.07 -0.00 -0.03 -0.04 0.95 0.81 1xi8A1 LEU 332 H -0.08 0.67 0.13 -0.55 8.37 8.54 1xi8A1 LEU 332 HA -0.05 0.11 0.58 -0.75 4.35 4.24 1xi8A1 LEU 332 HB2 -0.05 -0.01 0.18 -0.04 1.64 1.73 1xi8A1 LEU 332 HB3 -0.03 0.13 0.05 -0.04 1.64 1.75 1xi8A1 LEU 332 HG -0.13 0.12 -0.03 -0.04 1.64 1.56 1xi8A1 LEU 332 HD13 -0.05 0.02 -0.13 -0.04 0.93 0.73 1xi8A1 LEU 332 HD23 -0.06 -0.02 -0.16 -0.04 0.89 0.61 1xi8A1 GLU 333 H -0.03 0.64 0.42 -0.55 8.60 9.08 1xi8A1 GLU 333 HA -0.03 0.12 0.75 -0.75 4.29 4.38 1xi8A1 GLU 333 HB2 -0.03 -0.02 0.17 -0.04 2.09 2.17 1xi8A1 GLU 333 HB3 -0.02 -0.02 0.09 -0.04 1.99 1.99 1xi8A1 GLU 333 HG2 -0.04 -0.00 0.01 -0.04 2.34 2.28 1xi8A1 GLU 333 HG3 -0.04 0.04 -0.09 -0.04 2.34 2.20 1xi8A1 ASP 334 H -0.01 0.11 0.04 -0.55 8.40 7.99 1xi8A1 ASP 334 HA -0.01 0.18 0.83 -0.75 4.63 4.88 1xi8A1 ASP 334 HB2 -0.00 0.01 0.01 -0.04 2.71 2.70 1xi8A1 ASP 334 HB3 0.00 0.01 0.16 -0.04 2.70 2.82 1xi8A1 ASP 335 H 0.01 0.12 0.13 -0.55 8.40 8.11 1xi8A1 ASP 335 HA 0.03 0.06 0.55 -0.75 4.63 4.52 1xi8A1 ASP 335 HB2 0.01 -0.01 0.12 -0.04 2.71 2.78 1xi8A1 ASP 335 HB3 0.02 0.09 -0.01 -0.04 2.70 2.75 1xi8A1 VAL 336 H 0.06 0.70 0.13 -0.55 8.24 8.58 1xi8A1 VAL 336 HA 0.04 0.25 0.94 -0.75 4.13 4.61 1xi8A1 VAL 336 HB 0.19 -0.15 0.12 -0.04 2.12 2.23 1xi8A1 VAL 336 HG13 0.08 0.01 -0.21 -0.04 0.97 0.82 1xi8A1 VAL 336 HG23 0.06 0.02 -0.25 -0.04 0.95 0.73 1xi8A1 PRO 337 HA -0.01 0.03 0.55 -0.51 4.44 4.50 1xi8A1 PRO 337 HB2 0.00 0.09 0.01 -0.04 2.28 2.34 1xi8A1 PRO 337 HB3 0.00 -0.03 0.06 -0.04 2.02 2.02 1xi8A1 PRO 337 HG2 0.01 0.04 0.11 -0.04 2.03 2.15 1xi8A1 PRO 337 HG3 0.01 0.01 0.05 -0.04 2.03 2.06 1xi8A1 PRO 337 HD2 0.02 0.10 0.20 -0.04 3.68 3.96 1xi8A1 PRO 337 HD3 0.02 0.17 -0.14 -0.04 3.65 3.66 1xi8A1 SER 338 H -0.03 0.27 0.29 -0.55 8.46 8.45 1xi8A1 SER 338 HA -0.00 0.09 0.55 -0.75 4.49 4.37 1xi8A1 SER 338 HB2 -0.03 -0.06 -0.27 -0.04 3.95 3.54 1xi8A1 SER 338 HB3 -0.06 0.16 -0.02 -0.04 3.93 3.96 1xi8A1 GLN 339 H -0.02 0.33 0.25 -0.55 8.47 8.49 1xi8A1 GLN 339 HA -0.01 0.01 0.66 -0.75 4.36 4.27 1xi8A1 LEU 340 H -0.01 0.06 0.15 -0.55 8.37 8.03 1xi8A1 LEU 340 HA -0.00 0.16 0.60 -0.75 4.35 4.35 1xi8A1 LEU 340 HB2 0.00 -0.02 0.07 -0.04 1.64 1.65 1xi8A1 LEU 340 HB3 0.01 0.07 0.12 -0.04 1.64 1.80 1xi8A1 LEU 340 HG -0.02 -0.09 -0.03 -0.04 1.64 1.46 1xi8A1 LEU 340 HD13 -0.01 0.00 -0.00 -0.04 0.93 0.88 1xi8A1 LEU 340 HD23 -0.02 -0.00 -0.29 -0.04 0.89 0.54 1xi8A1 GLY 341 H 0.03 0.49 0.31 -0.55 8.43 8.71 1xi8A1 GLY 341 HA2 0.04 -0.03 0.36 -0.51 4.01 3.88 1xi8A1 GLY 341 HA3 0.03 0.12 0.58 -0.51 4.01 4.23 1xi8A1 ARG 342 H 0.04 0.29 -0.19 -0.55 8.46 8.05 1xi8A1 ARG 342 HA 0.10 0.35 1.10 -0.75 4.34 5.13 1xi8A1 ARG 342 HB2 0.04 -0.01 0.02 -0.04 1.90 1.90 1xi8A1 ARG 342 HB3 0.07 0.01 -0.06 -0.04 1.80 1.78 1xi8A1 ARG 342 HG2 0.04 0.01 -0.36 -0.04 1.67 1.32 1xi8A1 ARG 342 HG3 0.04 -0.06 -0.12 -0.04 1.67 1.49 1xi8A1 ARG 342 HD2 0.06 0.33 -0.07 -0.04 3.22 3.50 1xi8A1 ARG 342 HD3 0.05 -0.07 -0.13 -0.04 3.22 3.03 1xi8A1 TYR 343 H 0.21 0.69 0.04 -0.55 8.29 8.67 1xi8A1 TYR 343 HA 0.04 0.17 0.81 -0.75 4.56 4.84 1xi8A1 TYR 343 HB2 0.07 -0.10 -0.07 -0.04 3.06 2.93 1xi8A1 TYR 343 HB3 0.01 -0.06 0.02 -0.04 2.98 2.90 1xi8A1 TYR 343 HD2 -0.04 0.00 -0.17 -0.04 7.15 6.90 1xi8A1 TYR 343 HE2 -0.04 0.03 -0.10 -0.04 6.85 6.70 1xi8A1 GLU 344 H -0.13 0.58 0.27 -0.55 8.60 8.77 1xi8A1 GLU 344 HA 0.09 0.31 0.76 -0.75 4.29 4.70 1xi8A1 GLU 344 HB2 -0.02 0.00 0.18 -0.04 2.09 2.21 1xi8A1 GLU 344 HB3 0.03 0.00 -0.12 -0.04 1.99 1.86 1xi8A1 GLU 344 HG2 0.07 0.10 -0.01 -0.04 2.34 2.45 1xi8A1 GLU 344 HG3 0.03 -0.02 -0.05 -0.04 2.34 2.26 1xi8A1 PHE 345 H 0.23 0.69 0.41 -0.55 8.34 9.12 1xi8A1 PHE 345 HA 0.07 0.14 0.80 -0.75 4.62 4.87 1xi8A1 PHE 345 HB2 0.03 0.02 0.03 -0.04 3.15 3.19 1xi8A1 PHE 345 HB3 0.06 -0.00 0.25 -0.04 3.06 3.32 1xi8A1 PHE 345 HD2 -0.03 -0.02 -0.13 -0.04 7.28 7.05 1xi8A1 PHE 345 HE2 -0.51 -0.01 -0.16 -0.04 7.38 6.66 1xi8A1 PHE 345 HZ -0.33 0.03 -0.16 -0.04 7.32 6.82 1xi8A1 VAL 346 H -0.13 0.72 0.26 -0.55 8.24 8.55 1xi8A1 VAL 346 HA 0.06 0.14 0.91 -0.75 4.13 4.49 1xi8A1 VAL 346 HB -0.01 -0.05 0.09 -0.04 2.12 2.11 1xi8A1 VAL 346 HG13 0.02 0.01 -0.18 -0.04 0.97 0.78 1xi8A1 VAL 346 HG23 0.04 0.01 -0.22 -0.04 0.95 0.74 1xi8A1 ARG 347 H 0.08 0.15 0.17 -0.55 8.46 8.31 1xi8A1 ARG 347 HA 0.08 0.19 0.71 -0.75 4.34 4.56 1xi8A1 VAL 348 H -0.02 0.63 0.40 -0.55 8.24 8.70 1xi8A1 VAL 348 HA -0.00 0.24 0.96 -0.75 4.13 4.57 1xi8A1 VAL 348 HB -0.02 -0.07 -0.26 -0.04 2.12 1.73 1xi8A1 VAL 348 HG13 -0.02 -0.00 -0.46 -0.04 0.97 0.44 1xi8A1 VAL 348 HG23 -0.07 -0.01 -0.40 -0.04 0.95 0.43 1xi8A1 MET 349 H -0.01 0.59 0.25 -0.55 8.47 8.74 1xi8A1 MET 349 HA -0.02 0.03 0.97 -0.75 4.52 4.75 1xi8A1 MET 349 HB2 -0.01 0.32 0.14 -0.04 2.15 2.57 1xi8A1 MET 349 HB3 -0.02 -0.08 0.23 -0.04 2.03 2.12 1xi8A1 MET 349 HG2 -0.02 -0.00 -0.03 -0.04 2.63 2.53 1xi8A1 MET 349 HG3 -0.04 -0.06 -0.26 -0.04 2.56 2.15 1xi8A1 MET 349 HE3 0.01 0.00 -0.24 -0.04 2.10 1.83 1xi8A1 TYR 350 H 0.05 0.14 -0.00 -0.55 8.29 7.93 1xi8A1 TYR 350 HA -0.06 0.32 0.90 -0.75 4.56 4.97 1xi8A1 TYR 350 HB2 -0.09 -0.04 -0.17 -0.04 3.06 2.72 1xi8A1 TYR 350 HB3 -0.09 -0.01 -0.03 -0.04 2.98 2.82 1xi8A1 TYR 350 HD2 -0.05 0.02 -0.30 -0.04 7.15 6.77 1xi8A1 TYR 350 HE2 -0.03 0.07 -0.16 -0.04 6.85 6.68 1xi8A1 ARG 351 H -0.58 0.73 0.26 -0.55 8.46 8.32 1xi8A1 ARG 351 HA -0.52 0.04 0.47 -0.75 4.34 3.57 1xi8A1 ASP 352 H -0.33 0.16 0.11 -0.55 8.40 7.80 1xi8A1 ASP 352 HA -0.11 0.04 0.38 -0.75 4.63 4.18 1xi8A1 ASP 352 HB2 -0.14 0.10 -0.18 -0.04 2.71 2.45 1xi8A1 ASP 352 HB3 -0.08 0.03 0.16 -0.04 2.70 2.77 1xi8A1 GLY 353 H -0.14 0.08 -0.07 -0.55 8.43 7.76 1xi8A1 GLY 353 HA2 0.15 0.12 0.35 -0.51 4.01 4.12 1xi8A1 GLY 353 HA3 -0.01 0.06 0.40 -0.51 4.01 3.96 1xi8A1 LYS 354 H -0.30 0.39 -0.59 -0.55 8.42 7.37 1xi8A1 LYS 354 HA -0.05 0.14 1.02 -0.75 4.32 4.68 1xi8A1 LYS 354 HB2 -0.14 0.13 0.07 -0.04 1.87 1.89 1xi8A1 LYS 354 HB3 -0.08 -0.04 -0.02 -0.04 1.79 1.61 1xi8A1 LYS 354 HG2 -0.06 -0.02 -0.06 -0.04 1.46 1.27 1xi8A1 LYS 354 HG3 -0.08 0.13 -0.14 -0.04 1.46 1.33 1xi8A1 LYS 354 HD2 -0.09 0.03 0.01 -0.04 1.69 1.60 1xi8A1 LYS 354 HD3 -0.07 -0.05 -0.03 -0.04 1.68 1.49 1xi8A1 LYS 354 HE2 -0.05 -0.02 -0.02 -0.04 2.99 2.86 1xi8A1 LYS 354 HE3 -0.05 0.01 -0.00 -0.04 2.99 2.91 1xi8A1 ALA 355 H -0.03 0.70 0.17 -0.55 8.40 8.70 1xi8A1 ALA 355 HA -0.00 0.26 0.85 -0.75 4.34 4.70 1xi8A1 ALA 355 HB3 0.02 -0.01 -0.27 -0.04 1.41 1.11 1xi8A1 LYS 356 H -0.03 0.60 0.17 -0.55 8.42 8.60 1xi8A1 LYS 356 HA -0.02 0.01 0.88 -0.75 4.32 4.43 1xi8A1 LYS 356 HB2 -0.04 0.02 0.03 -0.04 1.87 1.84 1xi8A1 LYS 356 HB3 -0.03 0.04 0.20 -0.04 1.79 1.96 1xi8A1 LYS 356 HG2 -0.02 0.01 -0.04 -0.04 1.46 1.37 1xi8A1 LYS 356 HG3 -0.01 0.07 -0.32 -0.04 1.46 1.16 1xi8A1 LYS 356 HD2 -0.02 -0.06 0.02 -0.04 1.69 1.59 1xi8A1 LYS 356 HD3 -0.02 -0.01 -0.00 -0.04 1.68 1.61 1xi8A1 LYS 356 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1xi8A1 LYS 356 HE3 -0.01 0.04 -0.03 -0.04 2.99 2.95 1xi8A1 VAL 357 H -0.01 0.07 0.11 -0.55 8.24 7.86 1xi8A1 VAL 357 HA 0.00 0.14 0.53 -0.75 4.13 4.05 1xi8A1 VAL 357 HB 0.00 -0.06 0.06 -0.04 2.12 2.08 1xi8A1 VAL 357 HG13 0.02 0.04 -0.21 -0.04 0.97 0.77 1xi8A1 VAL 357 HG23 0.00 0.00 -0.16 -0.04 0.95 0.75 1xi8A1 ILE 358 H 0.01 0.54 0.26 -0.55 8.25 8.52 1xi8A1 ILE 358 HA 0.01 0.06 0.57 -0.75 4.18 4.06 1xi8A1 ILE 358 HB 0.03 -0.05 0.08 -0.04 1.89 1.91 1xi8A1 ILE 358 HG12 0.02 0.12 -0.23 -0.04 1.49 1.35 1xi8A1 ILE 358 HG13 0.03 0.05 -0.33 -0.04 1.21 0.92 1xi8A1 ILE 358 HG23 0.02 -0.01 -0.19 -0.04 0.93 0.71 1xi8A1 ILE 358 HD13 0.00 -0.01 -0.22 -0.04 0.88 0.62 1xi8A1 LYS 359 H 0.01 0.18 0.15 -0.55 8.42 8.20 1xi8A1 LYS 359 HA 0.01 0.09 0.57 -0.75 4.32 4.24 1xi8A1 LYS 360 H 0.02 0.24 0.12 -0.55 8.42 8.25 1xi8A1 LYS 360 HA 0.01 0.05 0.09 -0.75 4.32 3.72 1xi8A1 GLY 362 HA2 0.08 0.01 0.25 -0.51 4.01 3.84 1xi8A1 GLY 362 HA3 0.18 -0.18 0.29 -0.51 4.01 3.79 1xi8A1 SER 363 H 0.06 -0.03 0.09 -0.55 8.46 8.03 1xi8A1 SER 363 HA -0.16 0.18 0.38 -0.75 4.49 4.14 1xi8A1 SER 363 HB2 -0.03 0.28 -0.52 -0.04 3.95 3.63 1xi8A1 SER 363 HB3 0.01 -0.03 0.08 -0.04 3.93 3.95 1xi8A1 GLY 364 H -0.09 0.29 0.10 -0.55 8.43 8.18 1xi8A1 GLY 364 HA2 0.10 0.02 0.44 -0.51 4.01 4.06 1xi8A1 GLY 364 HA3 0.03 0.13 0.40 -0.51 4.01 4.07 1xi8A1 ILE 365 H 0.00 0.07 -0.83 -0.55 8.25 6.94 1xi8A1 ILE 365 HA 0.00 0.20 0.56 -0.75 4.18 4.19 1xi8A1 ILE 365 HB 0.00 0.00 0.18 -0.04 1.89 2.03 1xi8A1 ILE 365 HG12 -0.00 0.10 -0.05 -0.04 1.49 1.49 1xi8A1 ILE 365 HG13 -0.01 -0.19 -0.07 -0.04 1.21 0.89 1xi8A1 ILE 365 HG23 -0.00 -0.02 0.02 -0.04 0.93 0.89 1xi8A1 ILE 365 HD13 -0.01 0.04 0.03 -0.04 0.88 0.90 1xi8A1 ILE 366 H 0.00 0.39 0.18 -0.55 8.25 8.27 1xi8A1 ILE 366 HA -0.04 0.04 0.26 -0.75 4.18 3.69 1xi8A1 ILE 366 HB -0.04 0.04 0.12 -0.04 1.89 1.97 1xi8A1 ILE 366 HG12 -0.01 -0.04 0.04 -0.04 1.49 1.45 1xi8A1 ILE 366 HG13 -0.02 0.03 -0.23 -0.04 1.21 0.95 1xi8A1 ILE 366 HG23 0.00 0.02 0.04 -0.04 0.93 0.96 1xi8A1 ILE 366 HD13 -0.00 0.02 0.01 -0.04 0.88 0.87 1xi8A1 SER 367 H -0.01 0.07 -0.57 -0.55 8.46 7.41 1xi8A1 SER 367 HA -0.01 0.13 0.51 -0.75 4.49 4.37 1xi8A1 SER 367 HB2 -0.00 0.07 0.06 -0.04 3.95 4.04 1xi8A1 SER 367 HB3 -0.00 -0.01 0.04 -0.04 3.93 3.92 1xi8A1 SER 368 H -0.01 0.35 -0.09 -0.55 8.46 8.16 1xi8A1 SER 368 HA 0.01 0.13 0.43 -0.75 4.49 4.31 1xi8A1 SER 368 HB2 0.03 0.06 -0.04 -0.04 3.95 3.96 1xi8A1 SER 368 HB3 0.02 -0.03 -0.02 -0.04 3.93 3.85 1xi8A1 LEU 369 H -0.07 0.08 -0.37 -0.55 8.37 7.46 1xi8A1 LEU 369 HA -0.16 0.09 0.47 -0.75 4.35 3.99 1xi8A1 LEU 369 HB2 -0.21 0.16 0.11 -0.04 1.64 1.66 1xi8A1 LEU 369 HB3 -0.63 0.06 -0.00 -0.04 1.64 1.02 1xi8A1 LEU 369 HG -0.15 -0.11 -0.03 -0.04 1.64 1.30 1xi8A1 LEU 369 HD13 -0.31 -0.01 -0.12 -0.04 0.93 0.45 1xi8A1 LEU 369 HD23 -0.44 0.01 -0.07 -0.04 0.89 0.34 1xi8A1 VAL 370 H -0.04 0.20 -0.20 -0.55 8.24 7.65 1xi8A1 VAL 370 HA 0.01 0.16 0.44 -0.75 4.13 4.00 1xi8A1 VAL 370 HB 0.01 0.00 0.09 -0.04 2.12 2.18 1xi8A1 VAL 370 HG13 -0.03 0.05 0.03 -0.04 0.97 0.98 1xi8A1 VAL 370 HG23 -0.00 0.01 -0.05 -0.04 0.95 0.87 1xi8A1 GLN 371 H 0.01 0.28 -0.28 -0.55 8.47 7.94 1xi8A1 GLN 371 HA 0.02 0.12 0.66 -0.75 4.36 4.41 1xi8A1 GLN 371 HB2 0.01 0.01 0.05 -0.04 2.15 2.18 1xi8A1 GLN 371 HB3 0.01 -0.06 0.11 -0.04 2.02 2.04 1xi8A1 GLN 371 HG2 0.01 -0.01 -0.01 -0.04 2.40 2.34 1xi8A1 GLN 371 HG3 0.01 0.03 -0.01 -0.04 2.39 2.37 1xi8A1 GLN 371 HE21 0.00 -0.04 -0.03 -0.04 6.97 6.86 1xi8A1 GLN 371 HE22 0.00 -0.01 -0.03 -0.04 7.69 7.62 1xi8A1 SER 372 H 0.08 0.23 -0.66 -0.55 8.46 7.57 1xi8A1 SER 372 HA 0.01 0.10 0.71 -0.75 4.49 4.56 1xi8A1 SER 372 HB2 0.02 0.07 0.24 -0.04 3.95 4.24 1xi8A1 SER 372 HB3 0.07 -0.05 -0.18 -0.04 3.93 3.72 1xi8A1 ASN 373 H -0.17 0.40 0.48 -0.55 8.53 8.69 1xi8A1 ASN 373 HA -0.07 0.20 0.78 -0.75 4.76 4.92 1xi8A1 ASN 373 HB2 -0.01 -0.03 0.21 -0.04 2.88 3.02 1xi8A1 ASN 373 HB3 0.01 0.09 -0.07 -0.04 2.79 2.78 1xi8A1 ASN 373 HD21 0.09 0.59 0.20 -0.04 7.03 7.88 1xi8A1 ASN 373 HD22 0.05 -0.01 0.05 -0.04 7.74 7.79 1xi8A1 ALA 374 H -0.57 0.33 0.39 -0.55 8.40 8.01 1xi8A1 ALA 374 HA -0.58 0.24 0.68 -0.75 4.34 3.93 1xi8A1 ALA 374 HB3 -0.20 -0.02 -0.25 -0.04 1.41 0.90 1xi8A1 TYR 375 H -0.40 0.48 0.27 -0.55 8.29 8.09 1xi8A1 TYR 375 HA -0.21 0.27 0.97 -0.75 4.56 4.83 1xi8A1 TYR 375 HB2 -1.03 0.02 -0.05 -0.04 3.06 1.96 1xi8A1 TYR 375 HB3 -0.21 -0.00 -0.22 -0.04 2.98 2.51 1xi8A1 TYR 375 HD2 -0.01 -0.00 -0.32 -0.04 7.15 6.78 1xi8A1 TYR 375 HE2 0.14 0.04 -0.16 -0.04 6.85 6.83 1xi8A1 LEU 376 H -0.09 0.69 0.32 -0.55 8.37 8.74 1xi8A1 LEU 376 HA -0.07 0.20 0.95 -0.75 4.35 4.68 1xi8A1 LEU 376 HB2 -0.07 -0.00 -0.07 -0.04 1.64 1.46 1xi8A1 LEU 376 HB3 -0.04 0.01 0.05 -0.04 1.64 1.63 1xi8A1 LEU 376 HG 0.05 -0.02 -0.46 -0.04 1.64 1.17 1xi8A1 LEU 376 HD13 -0.07 -0.01 0.00 -0.04 0.93 0.81 1xi8A1 LEU 376 HD23 0.01 -0.02 -0.17 -0.04 0.89 0.66 1xi8A1 VAL 377 H 0.03 0.19 0.17 -0.55 8.24 8.09 1xi8A1 VAL 377 HA -0.06 0.47 1.14 -0.75 4.13 4.92 1xi8A1 VAL 377 HB -0.42 -0.04 -0.07 -0.04 2.12 1.55 1xi8A1 VAL 377 HG13 0.31 0.01 -0.15 -0.04 0.97 1.10 1xi8A1 VAL 377 HG23 0.11 -0.01 0.03 -0.04 0.95 1.04 1xi8A1 VAL 378 H -0.18 0.62 0.21 -0.55 8.24 8.34 1xi8A1 VAL 378 HA 0.02 0.19 0.84 -0.75 4.13 4.42 1xi8A1 VAL 378 HB -0.07 -0.06 0.23 -0.04 2.12 2.18 1xi8A1 VAL 378 HG13 -0.19 0.01 -0.16 -0.04 0.97 0.58 1xi8A1 VAL 378 HG23 0.10 0.04 -0.24 -0.04 0.95 0.81 1xi8A1 PRO 379 HA -0.34 0.07 0.14 -0.51 4.44 3.79 1xi8A1 PRO 379 HB2 0.08 -0.04 0.10 -0.04 2.28 2.38 1xi8A1 PRO 379 HB3 0.17 0.04 0.09 -0.04 2.02 2.28 1xi8A1 PRO 379 HG2 0.08 0.05 0.02 -0.04 2.03 2.14 1xi8A1 PRO 379 HG3 0.03 0.09 -0.04 -0.04 2.03 2.06 1xi8A1 PRO 379 HD2 -0.03 0.07 0.04 -0.04 3.68 3.72 1xi8A1 PRO 379 HD3 0.04 0.39 0.17 -0.04 3.65 4.21 1xi8A1 GLU 380 H -0.05 0.42 -0.06 -0.55 8.60 8.38 1xi8A1 GLU 380 HA 0.02 0.24 0.49 -0.75 4.29 4.29 1xi8A1 GLU 380 HB2 0.09 -0.14 -0.23 -0.04 2.09 1.77 1xi8A1 GLU 380 HB3 0.17 -0.01 -0.74 -0.04 1.99 1.36 1xi8A1 GLU 380 HG2 0.13 0.48 0.26 -0.04 2.34 3.17 1xi8A1 GLU 380 HG3 0.09 -0.06 -0.15 -0.04 2.34 2.18 1xi8A1 ASP 381 H 0.04 0.43 -0.33 -0.55 8.40 7.99 1xi8A1 ASP 381 HA 0.01 0.17 0.86 -0.75 4.63 4.92 1xi8A1 ASP 381 HB2 0.02 -0.01 0.20 -0.04 2.71 2.88 1xi8A1 ASP 381 HB3 0.03 0.01 0.11 -0.04 2.70 2.81 1xi8A1 VAL 382 H -0.04 0.11 -0.45 -0.55 8.24 7.31 1xi8A1 VAL 382 HA -0.09 0.17 0.75 -0.75 4.13 4.21 1xi8A1 VAL 382 HB -0.16 -0.09 -0.08 -0.04 2.12 1.76 1xi8A1 VAL 382 HG13 -0.53 -0.01 -0.12 -0.04 0.97 0.27 1xi8A1 VAL 382 HG23 -0.04 0.01 -0.18 -0.04 0.95 0.70 1xi8A1 GLU 383 H -0.11 0.17 0.05 -0.55 8.60 8.17 1xi8A1 GLU 383 HA -0.06 0.04 0.15 -0.75 4.29 3.66 1xi8A1 GLY 384 H -0.23 0.22 -0.02 -0.55 8.43 7.85 1xi8A1 GLY 384 HA2 -0.17 0.09 0.20 -0.51 4.01 3.61 1xi8A1 GLY 384 HA3 -0.09 0.08 0.52 -0.51 4.01 4.01 1xi8A1 TYR 385 H 0.04 0.62 0.32 -0.55 8.29 8.72 1xi8A1 TYR 385 HA -0.02 0.15 0.79 -0.75 4.56 4.74 1xi8A1 TYR 385 HB2 -0.02 -0.02 -0.00 -0.04 3.06 2.97 1xi8A1 TYR 385 HB3 -0.03 0.06 0.06 -0.04 2.98 3.03 1xi8A1 TYR 385 HD2 -0.03 -0.03 -0.04 -0.04 7.15 7.02 1xi8A1 TYR 385 HE2 -0.02 0.06 -0.00 -0.04 6.85 6.84 1xi8A1 ARG 386 H 0.13 0.17 0.15 -0.55 8.46 8.37 1xi8A1 ARG 386 HA 0.04 0.11 0.88 -0.75 4.34 4.62 1xi8A1 ARG 387 H 0.01 0.05 0.05 -0.55 8.46 8.03 1xi8A1 ARG 387 HA -0.01 0.19 0.11 -0.75 4.34 3.88 1xi8A1 ARG 387 HB2 -0.00 -0.10 -0.08 -0.04 1.90 1.67 1xi8A1 ARG 387 HB3 -0.00 -0.02 -0.02 -0.04 1.80 1.71 1xi8A1 ARG 387 HG2 -0.01 0.04 -0.14 -0.04 1.67 1.51 1xi8A1 ARG 387 HG3 -0.01 0.08 -0.54 -0.04 1.67 1.16 1xi8A1 ARG 387 HD2 -0.01 -0.11 0.01 -0.04 3.22 3.07 1xi8A1 ARG 387 HD3 -0.01 -0.05 -0.04 -0.04 3.22 3.09 1xi8A1 GLY 388 H -0.03 0.60 0.15 -0.55 8.43 8.61 1xi8A1 GLY 388 HA2 -0.03 0.02 0.37 -0.51 4.01 3.86 1xi8A1 GLY 388 HA3 -0.02 0.07 0.51 -0.51 4.01 4.06 1xi8A1 GLU 389 H -0.02 0.41 -0.51 -0.55 8.60 7.92 1xi8A1 GLU 389 HA -0.06 0.16 0.91 -0.75 4.29 4.55 1xi8A1 GLU 389 HB2 -0.07 0.09 0.06 -0.04 2.09 2.13 1xi8A1 GLU 389 HB3 -0.02 -0.02 0.10 -0.04 1.99 2.01 1xi8A1 GLU 389 HG2 0.02 0.02 0.01 -0.04 2.34 2.35 1xi8A1 GLU 389 HG3 0.02 0.19 0.14 -0.04 2.34 2.65 1xi8A1 GLU 390 H -0.12 0.10 0.23 -0.55 8.60 8.26 1xi8A1 GLU 390 HA -0.18 0.30 0.83 -0.75 4.29 4.49 1xi8A1 GLU 390 HB2 -0.14 0.01 0.04 -0.04 2.09 1.95 1xi8A1 GLU 390 HB3 -0.18 -0.05 0.14 -0.04 1.99 1.86 1xi8A1 GLU 390 HG2 -0.39 -0.00 -0.20 -0.04 2.34 1.70 1xi8A1 GLU 390 HG3 -0.25 0.01 -0.11 -0.04 2.34 1.95 1xi8A1 VAL 391 H -0.29 0.62 0.40 -0.55 8.24 8.42 1xi8A1 VAL 391 HA -0.44 0.14 0.83 -0.75 4.13 3.90 1xi8A1 VAL 391 HB -0.33 -0.01 0.10 -0.04 2.12 1.84 1xi8A1 VAL 391 HG13 -0.74 -0.01 -0.30 -0.04 0.97 -0.11 1xi8A1 VAL 391 HG23 -0.21 0.02 -0.24 -0.04 0.95 0.47 1xi8A1 TRP 392 H -0.07 0.16 0.18 -0.55 7.97 7.69 1xi8A1 TRP 392 HA -0.13 0.36 0.99 -0.75 4.62 5.09 1xi8A1 TRP 392 HB2 -0.09 -0.03 0.15 -0.04 3.23 3.22 1xi8A1 TRP 392 HB3 -0.11 0.02 -0.02 -0.04 3.23 3.09 1xi8A1 TRP 392 HD1 -0.04 0.00 0.02 -0.04 7.22 7.15 1xi8A1 TRP 392 HE1 -0.03 0.00 -0.04 -0.04 10.20 10.09 1xi8A1 TRP 392 HE3 -0.11 0.12 -0.31 -0.04 7.59 7.25 1xi8A1 TRP 392 HZ2 -0.03 -0.00 -0.06 -0.04 7.44 7.30 1xi8A1 TRP 392 HZ3 -0.07 -0.01 -0.28 -0.04 7.13 6.73 1xi8A1 TRP 392 HH2 -0.04 0.00 -0.07 -0.04 7.19 7.04 1xi8A1 VAL 393 H 0.05 0.53 0.30 -0.55 8.24 8.57 1xi8A1 VAL 393 HA -0.14 0.29 0.83 -0.75 4.13 4.36 1xi8A1 VAL 393 HB -0.17 -0.03 -0.21 -0.04 2.12 1.67 1xi8A1 VAL 393 HG13 -0.07 -0.01 -0.41 -0.04 0.97 0.43 1xi8A1 VAL 393 HG23 -0.17 0.00 -0.25 -0.04 0.95 0.49 1xi8A1 THR 394 H -0.54 0.70 0.32 -0.55 8.28 8.21 1xi8A1 THR 394 HA -0.22 0.30 1.11 -0.75 4.39 4.82 1xi8A1 THR 394 HB -1.32 -0.02 0.11 -0.04 4.32 3.05 1xi8A1 THR 394 HG23 -0.05 0.04 -0.14 -0.04 1.22 1.03 1xi8A1 LEU 395 H -0.13 0.48 0.31 -0.55 8.37 8.48 1xi8A1 LEU 395 HA -0.14 0.08 0.59 -0.75 4.35 4.12 1xi8A1 LEU 395 HB2 0.01 -0.02 0.14 -0.04 1.64 1.73 1xi8A1 LEU 395 HB3 0.01 0.03 0.12 -0.04 1.64 1.76 1xi8A1 LEU 395 HG -0.15 0.08 0.07 -0.04 1.64 1.60 1xi8A1 LEU 395 HD13 -0.04 -0.01 -0.00 -0.04 0.93 0.84 1xi8A1 LEU 395 HD23 -0.18 -0.02 -0.06 -0.04 0.89 0.59 1xi8A1 TYR 396 H 0.00 0.63 0.23 -0.55 8.29 8.60 1xi8A1 TYR 396 HA 0.26 0.09 0.30 -0.75 4.56 4.46 1xi8A1 TYR 396 HB2 0.19 0.04 0.09 -0.04 3.06 3.33 1xi8A1 TYR 396 HB3 0.31 0.00 0.03 -0.04 2.98 3.28 1xi8A1 TYR 396 HD2 0.17 0.08 -0.13 -0.04 7.15 7.23 1xi8A1 TYR 396 HE2 0.25 0.12 -0.30 -0.04 6.85 6.87