============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 63 rings ring int. center anis. iso. PHE 9 1.000 -73.750 -17.041-107.037 -99.200 -91.000 PHE 13 1.000 -78.686 -18.876-106.480 -99.200 -91.000 HIS 34 0.900 -71.479 -6.597-107.126 -99.200 -91.000 HIS 43 0.900 -89.610 3.631 -96.086 -99.200 -91.000 PHE 46 1.000 -102.383 -2.237 -93.087 -99.200 -91.000 HIS 48 0.900 -92.726 2.791 -92.505 -99.200 -91.000 PHE 56 1.000 -104.565 3.250 -99.219 -99.200 -91.000 PHE 58 1.000 -99.821 3.287-102.371 -99.200 -91.000 PHE 67 1.000 -81.767 1.877-107.479 -99.200 -91.000 HIS 71 0.900 -80.766 2.034-111.834 -99.200 -91.000 HIS 78 0.900 -90.822 -8.276 -96.017 -99.200 -91.000 TRP 82 1.040 -94.542 -9.442 -89.651 -99.200 -91.000 TRP6 82 1.020 -92.918 -7.734 -89.797 -99.200 -91.000 HIS 83 0.900 -95.919 -11.234 -85.817 -99.200 -91.000 TRP 89 1.040 -105.284 2.373 -89.522 -99.200 -91.000 TRP6 89 1.020 -106.700 1.252 -91.058 -99.200 -91.000 PHE 91 1.000 -104.893 -5.616 -86.231 -99.200 -91.000 HIS 97 0.900 -115.938 -0.765 -77.758 -99.200 -91.000 PHE 98 1.000 -108.768 -6.179 -79.936 -99.200 -91.000 HIS 111 0.900 -102.439 -2.213 -96.656 -99.200 -91.000 TYR 119 0.840 -96.214 0.028-105.641 -99.200 -91.000 TYR 124 0.840 -90.180 -11.858-109.158 -99.200 -91.000 TRP 126 1.040 -97.153 -7.861-103.712 -99.200 -91.000 TRP6 126 1.020 -96.642 -6.210-102.068 -99.200 -91.000 TRP 146 1.040 -102.901 -9.069 -89.207 -99.200 -91.000 TRP6 146 1.020 -104.217 -7.797 -90.707 -99.200 -91.000 PHE 154 1.000 -103.830 -15.065 -89.880 -99.200 -91.000 PHE 159 1.000 -100.663 -16.850 -99.066 -99.200 -91.000 TYR 161 0.840 -109.735 -10.820 -98.930 -99.200 -91.000 TYR 163 0.840 -105.372 -16.214-108.366 -99.200 -91.000 PHE 172 1.000 -92.273 -16.363-102.980 -99.200 -91.000 TYR 173 0.840 -95.495 -18.748 -93.644 -99.200 -91.000 TYR 176 0.840 -88.521 -15.465 -86.946 -99.200 -91.000 PHE 180 1.000 -82.703 -22.973 -85.646 -99.200 -91.000 PHE 188 1.000 -94.130 -30.891 -95.791 -99.200 -91.000 HIS 202 0.900 -99.094 -18.424-106.708 -99.200 -91.000 HIS 209 0.900 -83.008 -11.985 -91.234 -99.200 -91.000 TRP 210 1.040 -79.884 -19.142 -91.996 -99.200 -91.000 TRP6 210 1.020 -79.377 -19.979 -94.150 -99.200 -91.000 TYR 227 0.840 -89.438 -25.137 -95.646 -99.200 -91.000 HIS 235 0.900 -88.462 -15.736-104.737 -99.200 -91.000 PHE 244 1.000 -71.367 -9.824 -82.320 -99.200 -91.000 PHE 246 1.000 -82.047 -14.109 -81.120 -99.200 -91.000 HIS 247 0.900 -80.233 -18.014 -76.484 -99.200 -91.000 TYR 268 0.840 -72.409 -14.543 -96.349 -99.200 -91.000 PHE 272 1.000 -74.564 -17.078-101.879 -99.200 -91.000 PHE 275 1.000 -78.577 -20.386-100.194 -99.200 -91.000 TYR 278 0.840 -80.372 -29.144-102.496 -99.200 -91.000 PHE 287 1.000 -76.314 -11.841-100.130 -99.200 -91.000 TRP 288 1.040 -83.702 -7.421 -94.000 -99.200 -91.000 TRP6 288 1.020 -85.392 -7.564 -95.659 -99.200 -91.000 HIS 294 0.900 -79.471 0.234 -93.496 -99.200 -91.000 TRP 296 1.040 -81.687 -7.386 -89.711 -99.200 -91.000 TRP6 296 1.020 -83.093 -8.503 -88.137 -99.200 -91.000 PHE 300 1.000 -83.415 -8.967 -83.086 -99.200 -91.000 HIS 303 0.900 -80.472 1.385 -79.552 -99.200 -91.000 TRP 308 1.040 -68.334 -5.229 -88.532 -99.200 -91.000 TRP6 308 1.020 -68.192 -5.765 -86.250 -99.200 -91.000 PHE 312 1.000 -70.100 -6.301-102.362 -99.200 -91.000 HIS 316 0.900 -70.614 1.326-100.127 -99.200 -91.000 PHE 322 1.000 -67.599 -10.318-104.535 -99.200 -91.000 TRP 323 1.040 -62.712 -11.445-103.182 -99.200 -91.000 TRP6 323 1.020 -62.913 -11.253-105.530 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2q8xB1 SER 4 HA 0.04 -0.09 0.21 -0.75 4.49 3.89 2q8xB1 SER 4 HB2 0.02 -0.05 0.06 -0.04 3.95 3.94 2q8xB1 SER 4 HB3 0.04 -0.03 0.11 -0.04 3.93 4.00 2q8xB1 LEU 5 H 0.07 0.02 0.06 -0.55 8.37 7.99 2q8xB1 LEU 5 HA 0.25 0.06 0.38 -0.75 4.35 4.29 2q8xB1 LEU 5 HB2 0.12 -0.01 -0.02 -0.04 1.64 1.69 2q8xB1 LEU 5 HB3 0.06 0.08 0.06 -0.04 1.64 1.80 2q8xB1 LEU 5 HG 0.05 -0.03 0.09 -0.04 1.64 1.71 2q8xB1 LEU 5 HD13 -0.36 -0.02 0.04 -0.04 0.93 0.55 2q8xB1 LEU 5 HD23 0.25 -0.00 -0.01 -0.04 0.89 1.09 2q8xB1 PRO 6 HA 0.10 0.05 0.56 -0.51 4.44 4.63 2q8xB1 PRO 6 HB2 0.09 -0.02 -0.06 -0.04 2.28 2.25 2q8xB1 PRO 6 HB3 0.06 0.05 0.08 -0.04 2.02 2.18 2q8xB1 PRO 6 HG2 0.27 0.02 0.05 -0.04 2.03 2.34 2q8xB1 PRO 6 HG3 0.24 0.06 0.08 -0.04 2.03 2.37 2q8xB1 PRO 6 HD2 0.30 0.03 0.19 -0.04 3.68 4.15 2q8xB1 PRO 6 HD3 0.43 0.15 0.19 -0.04 3.65 4.38 2q8xB1 SER 7 H 0.04 0.11 0.19 -0.55 8.46 8.25 2q8xB1 SER 7 HA 0.04 0.15 0.80 -0.75 4.49 4.73 2q8xB1 SER 7 HB2 -0.09 0.14 0.18 -0.04 3.95 4.14 2q8xB1 SER 7 HB3 -0.01 -0.12 0.24 -0.04 3.93 4.01 2q8xB1 LEU 8 H 0.83 0.18 0.20 -0.55 8.37 9.03 2q8xB1 LEU 8 HA 0.14 0.03 0.31 -0.75 4.35 4.08 2q8xB1 LEU 8 HB2 0.29 0.12 0.16 -0.04 1.64 2.18 2q8xB1 LEU 8 HB3 0.28 0.01 0.00 -0.04 1.64 1.89 2q8xB1 LEU 8 HG 0.28 0.03 0.07 -0.04 1.64 1.98 2q8xB1 LEU 8 HD13 -0.01 -0.02 -0.00 -0.04 0.93 0.86 2q8xB1 LEU 8 HD23 -0.16 -0.01 -0.02 -0.04 0.89 0.67 2q8xB1 ARG 9 H 0.16 0.48 0.04 -0.55 8.46 8.59 2q8xB1 ARG 9 HA 0.19 0.03 0.40 -0.75 4.34 4.20 2q8xB1 ARG 9 HB2 0.07 -0.01 0.03 -0.04 1.90 1.95 2q8xB1 ARG 9 HB3 0.10 -0.01 0.08 -0.04 1.80 1.93 2q8xB1 ARG 9 HG2 0.04 0.02 -0.13 -0.04 1.67 1.56 2q8xB1 ARG 9 HG3 0.03 -0.04 -0.19 -0.04 1.67 1.42 2q8xB1 ARG 9 HD2 0.01 -0.04 -0.12 -0.04 3.22 3.03 2q8xB1 ARG 9 HD3 0.02 0.17 -0.50 -0.04 3.22 2.87 2q8xB1 ASP 10 H 0.05 0.17 -0.39 -0.55 8.40 7.68 2q8xB1 ASP 10 HA 0.00 0.09 0.53 -0.75 4.63 4.51 2q8xB1 ASP 10 HB2 0.00 0.07 0.19 -0.04 2.71 2.93 2q8xB1 ASP 10 HB3 -0.01 -0.03 0.02 -0.04 2.70 2.64 2q8xB1 VAL 11 H -0.05 0.53 0.04 -0.55 8.24 8.20 2q8xB1 VAL 11 HA -0.20 -0.00 0.42 -0.75 4.13 3.59 2q8xB1 VAL 11 HB -0.43 0.08 0.11 -0.04 2.12 1.84 2q8xB1 VAL 11 HG13 -0.86 -0.01 -0.05 -0.04 0.97 0.01 2q8xB1 VAL 11 HG23 -0.15 0.01 -0.05 -0.04 0.95 0.72 2q8xB1 PHE 12 H 0.02 0.43 -0.35 -0.55 8.34 7.89 2q8xB1 PHE 12 HA -0.12 0.13 0.74 -0.75 4.62 4.61 2q8xB1 PHE 12 HB2 0.11 0.12 0.06 -0.04 3.15 3.39 2q8xB1 PHE 12 HB3 -0.28 -0.07 0.16 -0.04 3.06 2.82 2q8xB1 PHE 12 HD2 -0.01 0.05 -0.03 -0.04 7.28 7.26 2q8xB1 PHE 12 HE2 -0.02 -0.05 -0.09 -0.04 7.38 7.19 2q8xB1 PHE 12 HZ -0.07 0.22 -0.08 -0.04 7.32 7.36 2q8xB1 ALA 13 H -0.02 0.44 -0.43 -0.55 8.40 7.84 2q8xB1 ALA 13 HA 0.03 0.12 0.23 -0.75 4.34 3.96 2q8xB1 ALA 13 HB3 -0.01 -0.02 0.15 -0.04 1.41 1.49 2q8xB1 ASN 14 H -0.04 0.11 -0.31 -0.55 8.53 7.75 2q8xB1 ASN 14 HA -0.02 0.16 0.66 -0.75 4.76 4.81 2q8xB1 ASN 14 HB2 -0.03 0.01 0.01 -0.04 2.88 2.84 2q8xB1 ASN 14 HB3 -0.01 -0.01 0.14 -0.04 2.79 2.86 2q8xB1 ASN 14 HD21 -0.02 -0.03 -0.01 -0.04 7.03 6.93 2q8xB1 ASN 14 HD22 -0.02 0.02 0.01 -0.04 7.74 7.70 2q8xB1 ASP 15 H -0.13 0.53 -0.37 -0.55 8.40 7.88 2q8xB1 ASP 15 HA -0.13 0.17 0.92 -0.75 4.63 4.83 2q8xB1 ASP 15 HB2 -0.84 0.04 0.11 -0.04 2.71 1.97 2q8xB1 ASP 15 HB3 -1.02 -0.04 -0.04 -0.04 2.70 1.57 2q8xB1 PHE 16 H -0.28 0.55 0.20 -0.55 8.34 8.26 2q8xB1 PHE 16 HA 0.04 0.16 0.38 -0.75 4.62 4.44 2q8xB1 PHE 16 HB2 -0.04 -0.10 -0.39 -0.04 3.15 2.57 2q8xB1 PHE 16 HB3 -0.01 0.14 -0.36 -0.04 3.06 2.79 2q8xB1 PHE 16 HD2 0.02 0.21 -0.28 -0.04 7.28 7.19 2q8xB1 PHE 16 HE2 -0.27 0.03 -0.31 -0.04 7.38 6.79 2q8xB1 PHE 16 HZ 0.05 -0.02 -0.14 -0.04 7.32 7.17 2q8xB1 ARG 17 H 0.12 0.50 0.25 -0.55 8.46 8.77 2q8xB1 ARG 17 HA 0.11 0.13 0.61 -0.75 4.34 4.43 2q8xB1 ARG 17 HB2 -0.01 -0.11 0.08 -0.04 1.90 1.82 2q8xB1 ARG 17 HB3 0.02 -0.05 -0.11 -0.04 1.80 1.62 2q8xB1 ARG 17 HG2 0.00 0.06 0.07 -0.04 1.67 1.76 2q8xB1 ARG 17 HG3 0.01 0.13 0.13 -0.04 1.67 1.90 2q8xB1 ARG 17 HD2 -0.08 -0.10 -0.04 -0.04 3.22 2.96 2q8xB1 ARG 17 HD3 -0.07 0.10 -0.02 -0.04 3.22 3.18 2q8xB1 ILE 18 H 0.13 0.15 0.20 -0.55 8.25 8.17 2q8xB1 ILE 18 HA 0.19 0.38 0.98 -0.75 4.18 4.98 2q8xB1 ILE 18 HB 0.22 -0.03 0.14 -0.04 1.89 2.18 2q8xB1 ILE 18 HG12 0.35 0.12 -0.29 -0.04 1.49 1.63 2q8xB1 ILE 18 HG13 0.40 -0.00 -0.32 -0.04 1.21 1.25 2q8xB1 ILE 18 HG23 0.31 -0.02 -0.12 -0.04 0.93 1.06 2q8xB1 ILE 18 HD13 0.33 0.01 -0.03 -0.04 0.88 1.15 2q8xB1 GLY 19 H 0.15 0.61 0.39 -0.55 8.43 9.04 2q8xB1 GLY 19 HA2 0.07 0.35 0.97 -0.51 4.01 4.90 2q8xB1 GLY 19 HA3 0.05 -0.07 0.12 -0.51 4.01 3.60 2q8xB1 ALA 20 H 0.03 0.49 0.29 -0.55 8.40 8.67 2q8xB1 ALA 20 HA 0.09 0.28 0.81 -0.75 4.34 4.77 2q8xB1 ALA 20 HB3 -0.01 0.01 -0.05 -0.04 1.41 1.32 2q8xB1 ALA 21 H -0.13 0.36 0.33 -0.55 8.40 8.41 2q8xB1 ALA 21 HA -0.39 0.27 0.85 -0.75 4.34 4.31 2q8xB1 ALA 21 HB3 -1.31 -0.03 -0.01 -0.04 1.41 0.02 2q8xB1 VAL 22 H -0.27 0.58 0.41 -0.55 8.24 8.42 2q8xB1 VAL 22 HA -0.24 0.13 0.82 -0.75 4.13 4.09 2q8xB1 VAL 22 HB -0.21 -0.05 -0.00 -0.04 2.12 1.82 2q8xB1 VAL 22 HG13 -0.13 0.06 -0.36 -0.04 0.97 0.50 2q8xB1 VAL 22 HG23 -0.11 0.03 -0.21 -0.04 0.95 0.62 2q8xB1 ASN 23 H -0.21 0.12 0.19 -0.55 8.53 8.09 2q8xB1 ASN 23 HA -0.03 0.20 0.44 -0.75 4.76 4.62 2q8xB1 ASN 23 HB2 0.09 0.09 0.20 -0.04 2.88 3.22 2q8xB1 ASN 23 HB3 0.02 0.03 0.10 -0.04 2.79 2.90 2q8xB1 ASN 23 HD21 -0.12 0.07 -0.04 -0.04 7.03 6.90 2q8xB1 ASN 23 HD22 -0.00 0.06 -0.06 -0.04 7.74 7.69 2q8xB1 PRO 24 HA -0.17 0.13 0.37 -0.51 4.44 4.27 2q8xB1 PRO 24 HB2 -0.13 0.02 0.05 -0.04 2.28 2.17 2q8xB1 PRO 24 HB3 -0.11 0.11 0.09 -0.04 2.02 2.07 2q8xB1 PRO 24 HG2 -0.23 0.04 0.13 -0.04 2.03 1.93 2q8xB1 PRO 24 HG3 -0.14 0.13 0.09 -0.04 2.03 2.07 2q8xB1 PRO 24 HD2 -0.31 0.09 0.21 -0.04 3.68 3.63 2q8xB1 PRO 24 HD3 -0.25 0.11 0.20 -0.04 3.65 3.66 2q8xB1 VAL 25 H -0.10 0.07 -0.19 -0.55 8.24 7.47 2q8xB1 VAL 25 HA -0.08 0.17 0.65 -0.75 4.13 4.12 2q8xB1 VAL 25 HB -0.06 -0.06 0.09 -0.04 2.12 2.04 2q8xB1 VAL 25 HG13 -0.04 0.03 -0.11 -0.04 0.97 0.80 2q8xB1 VAL 25 HG23 -0.03 0.02 0.01 -0.04 0.95 0.90 2q8xB1 THR 26 H -0.20 0.02 -0.08 -0.55 8.28 7.47 2q8xB1 THR 26 HA -0.16 0.10 0.46 -0.75 4.39 4.04 2q8xB1 THR 26 HB -0.25 0.07 0.07 -0.04 4.32 4.17 2q8xB1 THR 26 HG23 -0.64 0.01 -0.02 -0.04 1.22 0.54 2q8xB1 ILE 27 H -0.25 0.45 -0.17 -0.55 8.25 7.72 2q8xB1 ILE 27 HA -0.45 0.07 0.40 -0.75 4.18 3.44 2q8xB1 ILE 27 HB -0.36 0.03 0.07 -0.04 1.89 1.59 2q8xB1 ILE 27 HG12 -0.81 0.07 -0.07 -0.04 1.49 0.64 2q8xB1 ILE 27 HG13 -0.34 -0.11 -0.07 -0.04 1.21 0.64 2q8xB1 ILE 27 HG23 -1.01 0.02 -0.15 -0.04 0.93 -0.25 2q8xB1 ILE 27 HD13 -0.25 -0.00 -0.17 -0.04 0.88 0.41 2q8xB1 GLU 28 H -0.18 0.32 -0.24 -0.55 8.60 7.96 2q8xB1 GLU 28 HA -0.12 0.08 0.44 -0.75 4.29 3.94 2q8xB1 GLU 28 HB2 -0.08 0.08 0.17 -0.04 2.09 2.22 2q8xB1 GLU 28 HB3 -0.05 -0.02 0.04 -0.04 1.99 1.92 2q8xB1 GLU 28 HG2 -0.11 0.16 0.13 -0.04 2.34 2.48 2q8xB1 GLU 28 HG3 -0.06 -0.04 0.05 -0.04 2.34 2.26 2q8xB1 MET 29 H -0.10 0.43 0.00 -0.55 8.47 8.25 2q8xB1 MET 29 HA -0.01 0.08 0.43 -0.75 4.52 4.27 2q8xB1 MET 29 HB2 -0.03 0.00 0.08 -0.04 2.15 2.16 2q8xB1 MET 29 HB3 -0.05 -0.07 0.09 -0.04 2.03 1.96 2q8xB1 MET 29 HG2 0.10 -0.01 -0.15 -0.04 2.63 2.53 2q8xB1 MET 29 HG3 0.03 0.02 0.07 -0.04 2.56 2.63 2q8xB1 MET 29 HE3 0.05 -0.01 -0.15 -0.04 2.10 1.95 2q8xB1 GLN 30 H -0.12 0.65 -0.26 -0.55 8.47 8.20 2q8xB1 GLN 30 HA -0.10 0.16 0.87 -0.75 4.36 4.55 2q8xB1 GLN 30 HB2 -0.18 0.13 0.04 -0.04 2.15 2.10 2q8xB1 GLN 30 HB3 -0.29 -0.10 0.12 -0.04 2.02 1.72 2q8xB1 GLN 30 HG2 -0.18 0.04 -0.13 -0.04 2.40 2.09 2q8xB1 GLN 30 HG3 -0.06 -0.06 -0.25 -0.04 2.39 1.98 2q8xB1 GLN 30 HE21 0.02 -0.05 0.13 -0.04 6.97 7.03 2q8xB1 GLN 30 HE22 0.01 0.02 -0.04 -0.04 7.69 7.64 2q8xB1 LYS 31 H -0.08 0.36 -0.27 -0.55 8.42 7.87 2q8xB1 LYS 31 HA -0.13 0.02 0.26 -0.75 4.32 3.72 2q8xB1 LYS 31 HB2 -0.10 0.25 0.24 -0.04 1.87 2.22 2q8xB1 LYS 31 HB3 -0.03 -0.07 0.12 -0.04 1.79 1.77 2q8xB1 LYS 31 HG2 0.02 -0.03 -0.18 -0.04 1.46 1.22 2q8xB1 LYS 31 HG3 0.11 -0.02 0.03 -0.04 1.46 1.53 2q8xB1 LYS 31 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.64 2q8xB1 LYS 31 HD3 0.12 0.01 -0.03 -0.04 1.68 1.74 2q8xB1 LYS 31 HE2 -0.02 -0.03 -0.09 -0.04 2.99 2.81 2q8xB1 LYS 31 HE3 -0.05 0.06 0.02 -0.04 2.99 2.98 2q8xB1 GLN 32 H -0.04 0.12 -0.18 -0.55 8.47 7.82 2q8xB1 GLN 32 HA -0.05 0.12 0.35 -0.75 4.36 4.03 2q8xB1 GLN 32 HB2 -0.02 0.01 0.07 -0.04 2.15 2.17 2q8xB1 GLN 32 HB3 -0.03 0.00 0.04 -0.04 2.02 2.00 2q8xB1 GLN 32 HG2 -0.03 0.01 -0.01 -0.04 2.40 2.34 2q8xB1 GLN 32 HG3 -0.06 0.01 -0.05 -0.04 2.39 2.25 2q8xB1 GLN 32 HE21 -0.03 0.04 -0.01 -0.04 6.97 6.93 2q8xB1 GLN 32 HE22 -0.06 0.01 0.01 -0.04 7.69 7.61 2q8xB1 LEU 33 H -0.15 0.10 -0.20 -0.55 8.37 7.57 2q8xB1 LEU 33 HA -0.16 0.08 0.37 -0.75 4.35 3.89 2q8xB1 LEU 33 HB2 -0.36 0.08 0.10 -0.04 1.64 1.43 2q8xB1 LEU 33 HB3 -0.41 -0.02 -0.12 -0.04 1.64 1.05 2q8xB1 LEU 33 HG -0.47 -0.00 0.04 -0.04 1.64 1.16 2q8xB1 LEU 33 HD13 -0.73 -0.03 -0.08 -0.04 0.93 0.05 2q8xB1 LEU 33 HD23 -0.97 0.04 0.00 -0.04 0.89 -0.07 2q8xB1 LEU 34 H -0.11 0.49 -0.17 -0.55 8.37 8.04 2q8xB1 LEU 34 HA -0.01 -0.04 0.45 -0.75 4.35 3.99 2q8xB1 LEU 34 HB2 0.06 0.15 0.12 -0.04 1.64 1.94 2q8xB1 LEU 34 HB3 0.14 0.02 -0.03 -0.04 1.64 1.72 2q8xB1 LEU 34 HG -0.12 0.06 -0.02 -0.04 1.64 1.52 2q8xB1 LEU 34 HD13 -0.18 -0.01 -0.16 -0.04 0.93 0.54 2q8xB1 LEU 34 HD23 -0.04 -0.02 -0.09 -0.04 0.89 0.70 2q8xB1 ILE 35 H -0.04 0.59 -0.01 -0.55 8.25 8.24 2q8xB1 ILE 35 HA -0.13 0.10 0.38 -0.75 4.18 3.77 2q8xB1 ILE 35 HB -0.08 -0.00 0.17 -0.04 1.89 1.94 2q8xB1 ILE 35 HG12 -0.65 0.03 0.03 -0.04 1.49 0.85 2q8xB1 ILE 35 HG13 -0.13 0.05 0.10 -0.04 1.21 1.19 2q8xB1 ILE 35 HG23 -0.04 -0.00 -0.08 -0.04 0.93 0.76 2q8xB1 ILE 35 HD13 -0.08 -0.04 -0.06 -0.04 0.88 0.66 2q8xB1 ASP 36 H -0.11 0.43 -0.29 -0.55 8.40 7.89 2q8xB1 ASP 36 HA -0.17 0.06 0.40 -0.75 4.63 4.16 2q8xB1 ASP 36 HB2 -0.25 0.04 0.15 -0.04 2.71 2.61 2q8xB1 ASP 36 HB3 -0.50 -0.07 0.04 -0.04 2.70 2.13 2q8xB1 HIS 37 H -0.04 0.34 -0.20 -0.55 8.41 7.98 2q8xB1 HIS 37 HA 0.04 0.06 1.06 -0.75 4.63 5.03 2q8xB1 HIS 37 HB2 -0.04 0.14 0.09 -0.04 3.26 3.41 2q8xB1 HIS 37 HB3 0.10 -0.13 0.02 -0.04 3.20 3.15 2q8xB1 HIS 37 HD2 -0.32 0.08 0.07 -0.04 6.97 6.76 2q8xB1 HIS 37 HE1 0.17 0.37 0.06 -0.04 7.75 8.31 2q8xB1 VAL 38 H 0.04 0.63 0.24 -0.55 8.24 8.60 2q8xB1 VAL 38 HA 0.12 0.12 0.79 -0.75 4.13 4.40 2q8xB1 VAL 38 HB 0.08 0.10 0.27 -0.04 2.12 2.52 2q8xB1 VAL 38 HG13 0.08 -0.03 -0.16 -0.04 0.97 0.82 2q8xB1 VAL 38 HG23 0.04 0.03 -0.01 -0.04 0.95 0.97 2q8xB1 ASN 39 H 0.07 0.40 0.41 -0.55 8.53 8.86 2q8xB1 ASN 39 HA -0.01 0.28 0.59 -0.75 4.76 4.87 2q8xB1 ASN 39 HB2 -0.02 0.05 0.34 -0.04 2.88 3.21 2q8xB1 ASN 39 HB3 0.01 0.10 0.12 -0.04 2.79 2.97 2q8xB1 ASN 39 HD21 0.05 0.06 0.07 -0.04 7.03 7.18 2q8xB1 ASN 39 HD22 0.02 0.06 0.05 -0.04 7.74 7.83 2q8xB1 SER 40 H 0.03 0.31 0.26 -0.55 8.46 8.51 2q8xB1 SER 40 HA -0.00 0.30 0.55 -0.75 4.49 4.59 2q8xB1 SER 40 HB2 0.00 0.10 -0.20 -0.04 3.95 3.81 2q8xB1 SER 40 HB3 0.02 -0.10 -0.28 -0.04 3.93 3.52 2q8xB1 ILE 41 H 0.00 0.61 0.23 -0.55 8.25 8.54 2q8xB1 ILE 41 HA -0.01 0.25 0.88 -0.75 4.18 4.55 2q8xB1 ILE 41 HB 0.01 0.10 0.08 -0.04 1.89 2.03 2q8xB1 ILE 41 HG12 0.04 -0.04 -0.56 -0.04 1.49 0.89 2q8xB1 ILE 41 HG13 0.12 0.02 -0.16 -0.04 1.21 1.15 2q8xB1 ILE 41 HG23 0.01 -0.03 -0.24 -0.04 0.93 0.63 2q8xB1 ILE 41 HD13 0.10 0.00 -0.02 -0.04 0.88 0.92 2q8xB1 THR 42 H -0.09 0.56 0.25 -0.55 8.28 8.46 2q8xB1 THR 42 HA -0.09 0.32 0.89 -0.75 4.39 4.76 2q8xB1 THR 42 HB -0.09 -0.09 -0.08 -0.04 4.32 4.01 2q8xB1 THR 42 HG23 0.05 0.08 -0.18 -0.04 1.22 1.12 2q8xB1 ALA 43 H -0.06 0.25 0.11 -0.55 8.40 8.16 2q8xB1 ALA 43 HA -0.08 0.20 0.84 -0.75 4.34 4.55 2q8xB1 ALA 43 HB3 0.04 -0.03 0.09 -0.04 1.41 1.47 2q8xB1 GLU 44 H -0.19 0.63 0.32 -0.55 8.60 8.81 2q8xB1 GLU 44 HA -0.48 0.10 0.38 -0.75 4.29 3.53 2q8xB1 GLU 44 HB2 -0.41 -0.00 -0.08 -0.04 2.09 1.55 2q8xB1 GLU 44 HB3 -0.12 -0.08 -0.06 -0.04 1.99 1.69 2q8xB1 GLU 44 HG2 0.02 0.02 -0.17 -0.04 2.34 2.16 2q8xB1 GLU 44 HG3 -0.73 0.03 -0.04 -0.04 2.34 1.56 2q8xB1 ASN 45 H -0.02 -0.11 -0.07 -0.55 8.53 7.78 2q8xB1 ASN 45 HA 0.17 0.30 0.92 -0.75 4.76 5.39 2q8xB1 ASN 45 HB2 -0.34 -0.06 -0.03 -0.04 2.88 2.41 2q8xB1 ASN 45 HB3 -0.25 0.02 -0.05 -0.04 2.79 2.47 2q8xB1 ASN 45 HD21 0.13 0.03 -0.14 -0.04 7.03 7.00 2q8xB1 ASN 45 HD22 0.01 -0.07 -0.17 -0.04 7.74 7.48 2q8xB1 HIS 46 H 0.06 -0.01 0.07 -0.55 8.41 7.99 2q8xB1 HIS 46 HA -0.00 0.17 0.09 -0.75 4.63 4.14 2q8xB1 HIS 46 HB2 -0.01 -0.01 0.05 -0.04 3.26 3.25 2q8xB1 HIS 46 HB3 0.03 0.01 0.10 -0.04 3.20 3.30 2q8xB1 HIS 46 HD2 -0.09 -0.06 0.14 -0.04 6.97 6.92 2q8xB1 HIS 46 HE1 -0.16 0.06 0.01 -0.04 7.75 7.61 2q8xB1 MET 47 H 0.19 0.11 -0.36 -0.55 8.47 7.86 2q8xB1 MET 47 HA 0.30 0.24 0.80 -0.75 4.52 5.11 2q8xB1 MET 47 HB2 0.17 0.14 0.06 -0.04 2.15 2.48 2q8xB1 MET 47 HB3 0.40 -0.02 0.01 -0.04 2.03 2.39 2q8xB1 MET 47 HG2 0.20 0.09 -0.01 -0.04 2.63 2.86 2q8xB1 MET 47 HG3 0.09 -0.18 -0.22 -0.04 2.56 2.21 2q8xB1 MET 47 HE3 -0.34 0.00 -0.07 -0.04 2.10 1.65 2q8xB1 LYS 48 H 0.27 0.31 -0.02 -0.55 8.42 8.43 2q8xB1 LYS 48 HA 0.27 0.20 0.87 -0.75 4.32 4.90 2q8xB1 LYS 48 HB2 0.34 0.08 0.16 -0.04 1.87 2.42 2q8xB1 LYS 48 HB3 0.32 -0.00 0.14 -0.04 1.79 2.21 2q8xB1 LYS 48 HG2 0.20 -0.03 -0.04 -0.04 1.46 1.54 2q8xB1 LYS 48 HG3 0.22 0.02 -0.10 -0.04 1.46 1.55 2q8xB1 LYS 48 HD2 0.33 -0.01 0.13 -0.04 1.69 2.10 2q8xB1 LYS 48 HD3 0.55 -0.07 -0.01 -0.04 1.68 2.11 2q8xB1 LYS 48 HE2 0.11 -0.08 -0.10 -0.04 2.99 2.88 2q8xB1 LYS 48 HE3 0.36 0.16 -0.06 -0.04 2.99 3.41 2q8xB1 PHE 49 H 0.39 0.23 0.21 -0.55 8.34 8.61 2q8xB1 PHE 49 HA 0.22 0.06 0.28 -0.75 4.62 4.43 2q8xB1 PHE 49 HB2 0.06 0.14 0.24 -0.04 3.15 3.56 2q8xB1 PHE 49 HB3 0.01 0.05 0.29 -0.04 3.06 3.37 2q8xB1 PHE 49 HD2 -0.15 0.11 -0.05 -0.04 7.28 7.15 2q8xB1 PHE 49 HE2 -0.12 0.05 0.01 -0.04 7.38 7.27 2q8xB1 PHE 49 HZ -0.27 -0.01 -0.02 -0.04 7.32 6.98 2q8xB1 GLU 50 H 0.17 0.52 0.03 -0.55 8.60 8.78 2q8xB1 GLU 50 HA 0.17 0.10 0.27 -0.75 4.29 4.07 2q8xB1 GLU 50 HB2 -0.09 -0.02 0.00 -0.04 2.09 1.95 2q8xB1 GLU 50 HB3 -0.03 -0.03 -0.19 -0.04 1.99 1.69 2q8xB1 GLU 50 HG2 -0.12 0.01 -0.04 -0.04 2.34 2.16 2q8xB1 GLU 50 HG3 -0.78 0.03 -0.35 -0.04 2.34 1.20 2q8xB1 HIS 51 H 0.17 0.35 -0.51 -0.55 8.41 7.88 2q8xB1 HIS 51 HA 0.12 0.09 0.72 -0.75 4.63 4.80 2q8xB1 HIS 51 HB2 0.13 0.10 -0.01 -0.04 3.26 3.45 2q8xB1 HIS 51 HB3 0.19 -0.05 0.10 -0.04 3.20 3.40 2q8xB1 HIS 51 HD2 0.02 0.19 -0.02 -0.04 6.97 7.11 2q8xB1 HIS 51 HE1 0.04 -0.01 -0.05 -0.04 7.75 7.69 2q8xB1 LEU 52 H 0.18 0.34 -0.17 -0.55 8.37 8.18 2q8xB1 LEU 52 HA 0.00 0.20 0.98 -0.75 4.35 4.78 2q8xB1 LEU 52 HB2 0.18 0.05 -0.02 -0.04 1.64 1.81 2q8xB1 LEU 52 HB3 -0.00 -0.07 -0.05 -0.04 1.64 1.48 2q8xB1 LEU 52 HG 0.27 0.02 -0.33 -0.04 1.64 1.56 2q8xB1 LEU 52 HD13 0.35 -0.01 -0.11 -0.04 0.93 1.11 2q8xB1 LEU 52 HD23 0.31 0.02 0.05 -0.04 0.89 1.23 2q8xB1 GLN 53 H 0.11 0.64 0.05 -0.55 8.47 8.72 2q8xB1 GLN 53 HA -0.27 0.40 0.98 -0.75 4.36 4.70 2q8xB1 GLN 53 HB2 -0.11 -0.02 -0.14 -0.04 2.15 1.84 2q8xB1 GLN 53 HB3 0.05 -0.05 0.14 -0.04 2.02 2.12 2q8xB1 GLN 53 HG2 -0.13 0.14 -0.06 -0.04 2.40 2.31 2q8xB1 GLN 53 HG3 -1.24 0.05 -0.10 -0.04 2.39 1.06 2q8xB1 GLN 53 HE21 0.49 0.01 -0.01 -0.04 6.97 7.41 2q8xB1 GLN 53 HE22 0.39 0.04 -0.00 -0.04 7.69 8.08 2q8xB1 PRO 54 HA 0.22 0.02 0.40 -0.51 4.44 4.56 2q8xB1 PRO 54 HB2 0.05 -0.06 -0.02 -0.04 2.28 2.21 2q8xB1 PRO 54 HB3 0.06 0.15 0.14 -0.04 2.02 2.33 2q8xB1 PRO 54 HG2 -0.02 -0.01 -0.01 -0.04 2.03 1.95 2q8xB1 PRO 54 HG3 0.03 -0.01 -0.03 -0.04 2.03 1.98 2q8xB1 PRO 54 HD2 -0.08 0.41 -0.02 -0.04 3.68 3.95 2q8xB1 PRO 54 HD3 0.03 0.05 -0.39 -0.04 3.65 3.31 2q8xB1 GLU 55 H -0.10 0.35 -0.15 -0.55 8.60 8.16 2q8xB1 GLU 55 HA -0.48 0.10 0.68 -0.75 4.29 3.83 2q8xB1 GLU 55 HB2 -0.24 0.01 -0.08 -0.04 2.09 1.74 2q8xB1 GLU 55 HB3 -0.32 -0.01 0.07 -0.04 1.99 1.70 2q8xB1 GLU 55 HG2 -0.06 0.05 -0.08 -0.04 2.34 2.21 2q8xB1 GLU 55 HG3 -0.05 -0.08 -0.38 -0.04 2.34 1.79 2q8xB1 GLU 56 H -1.48 0.11 0.06 -0.55 8.60 6.75 2q8xB1 GLU 56 HA -1.39 0.07 0.35 -0.75 4.29 2.57 2q8xB1 GLU 56 HB2 -1.98 0.02 0.06 -0.04 2.09 0.15 2q8xB1 GLU 56 HB3 -0.71 -0.01 0.10 -0.04 1.99 1.33 2q8xB1 GLU 56 HG2 -0.31 0.02 -0.20 -0.04 2.34 1.80 2q8xB1 GLU 56 HG3 -0.45 -0.00 0.01 -0.04 2.34 1.85 2q8xB1 GLY 57 H -0.44 0.17 0.14 -0.55 8.43 7.75 2q8xB1 GLY 57 HA2 -0.03 0.01 0.31 -0.51 4.01 3.79 2q8xB1 GLY 57 HA3 -0.14 0.12 0.54 -0.51 4.01 4.01 2q8xB1 LYS 58 H -0.40 0.50 -0.49 -0.55 8.42 7.47 2q8xB1 LYS 58 HA -0.09 0.15 0.82 -0.75 4.32 4.45 2q8xB1 LYS 58 HB2 -0.16 0.01 -0.12 -0.04 1.87 1.55 2q8xB1 LYS 58 HB3 -0.18 -0.12 0.09 -0.04 1.79 1.53 2q8xB1 LYS 58 HG2 -0.06 0.03 -0.26 -0.04 1.46 1.13 2q8xB1 LYS 58 HG3 -0.05 0.03 -0.03 -0.04 1.46 1.37 2q8xB1 LYS 58 HD2 -0.06 0.00 -0.07 -0.04 1.69 1.52 2q8xB1 LYS 58 HD3 -0.06 -0.06 -0.08 -0.04 1.68 1.44 2q8xB1 LYS 58 HE2 -0.01 -0.00 -0.09 -0.04 2.99 2.85 2q8xB1 LYS 58 HE3 -0.01 0.02 -0.05 -0.04 2.99 2.90 2q8xB1 PHE 59 H 0.12 0.20 0.08 -0.55 8.34 8.20 2q8xB1 PHE 59 HA -0.22 0.46 0.99 -0.75 4.62 5.10 2q8xB1 PHE 59 HB2 -0.03 -0.03 0.13 -0.04 3.15 3.18 2q8xB1 PHE 59 HB3 -0.71 -0.01 0.01 -0.04 3.06 2.31 2q8xB1 PHE 59 HD2 -0.21 0.07 -0.08 -0.04 7.28 7.01 2q8xB1 PHE 59 HE2 -0.05 -0.00 -0.05 -0.04 7.38 7.24 2q8xB1 PHE 59 HZ 0.05 0.00 -0.10 -0.04 7.32 7.24 2q8xB1 THR 60 H -0.18 0.65 0.11 -0.55 8.28 8.32 2q8xB1 THR 60 HA 0.03 0.09 0.89 -0.75 4.39 4.65 2q8xB1 THR 60 HB 0.07 -0.12 0.15 -0.04 4.32 4.38 2q8xB1 THR 60 HG23 0.01 0.01 -0.22 -0.04 1.22 0.98 2q8xB1 PHE 61 H 0.15 0.26 -0.04 -0.55 8.34 8.15 2q8xB1 PHE 61 HA 0.20 0.21 0.70 -0.75 4.62 4.98 2q8xB1 PHE 61 HB2 0.09 0.04 0.05 -0.04 3.15 3.28 2q8xB1 PHE 61 HB3 0.17 -0.03 0.12 -0.04 3.06 3.28 2q8xB1 PHE 61 HD2 0.18 -0.02 -0.00 -0.04 7.28 7.40 2q8xB1 PHE 61 HE2 -0.06 0.01 -0.03 -0.04 7.38 7.25 2q8xB1 PHE 61 HZ -0.28 0.02 -0.20 -0.04 7.32 6.81 2q8xB1 GLN 62 H 0.14 0.14 -0.29 -0.55 8.47 7.92 2q8xB1 GLN 62 HA 0.13 0.10 0.15 -0.75 4.36 3.99 2q8xB1 GLN 62 HB2 0.06 -0.02 0.09 -0.04 2.15 2.24 2q8xB1 GLN 62 HB3 0.05 0.03 0.03 -0.04 2.02 2.09 2q8xB1 GLN 62 HG2 0.06 0.05 0.03 -0.04 2.40 2.51 2q8xB1 GLN 62 HG3 0.10 0.00 0.04 -0.04 2.39 2.50 2q8xB1 GLN 62 HE21 0.05 0.04 0.04 -0.04 6.97 7.06 2q8xB1 GLN 62 HE22 0.05 0.02 0.03 -0.04 7.69 7.74 2q8xB1 GLU 63 H 0.07 0.21 -0.08 -0.55 8.60 8.25 2q8xB1 GLU 63 HA -0.08 0.09 0.47 -0.75 4.29 4.02 2q8xB1 GLU 63 HB2 -0.13 0.12 0.14 -0.04 2.09 2.19 2q8xB1 GLU 63 HB3 -0.58 -0.09 0.10 -0.04 1.99 1.37 2q8xB1 GLU 63 HG2 -0.06 -0.02 0.07 -0.04 2.34 2.29 2q8xB1 GLU 63 HG3 -0.21 0.05 0.07 -0.04 2.34 2.21 2q8xB1 ALA 64 H 0.17 0.24 -0.13 -0.55 8.40 8.13 2q8xB1 ALA 64 HA 0.06 -0.06 0.41 -0.75 4.34 3.99 2q8xB1 ALA 64 HB3 0.24 0.10 0.06 -0.04 1.41 1.77 2q8xB1 ASP 65 H 0.22 0.70 -0.15 -0.55 8.40 8.63 2q8xB1 ASP 65 HA 0.22 0.05 0.40 -0.75 4.63 4.55 2q8xB1 ASP 65 HB2 0.13 0.11 0.10 -0.04 2.71 3.02 2q8xB1 ASP 65 HB3 0.11 -0.03 -0.04 -0.04 2.70 2.70 2q8xB1 ARG 66 H 0.05 0.40 -0.20 -0.55 8.46 8.16 2q8xB1 ARG 66 HA 0.05 0.05 0.44 -0.75 4.34 4.13 2q8xB1 ARG 66 HB2 -0.03 0.08 0.20 -0.04 1.90 2.11 2q8xB1 ARG 66 HB3 -0.02 -0.06 0.02 -0.04 1.80 1.71 2q8xB1 ARG 66 HG2 0.01 -0.01 0.04 -0.04 1.67 1.68 2q8xB1 ARG 66 HG3 0.02 0.16 0.10 -0.04 1.67 1.91 2q8xB1 ARG 66 HD2 -0.05 -0.08 0.01 -0.04 3.22 3.06 2q8xB1 ARG 66 HD3 -0.03 -0.04 0.01 -0.04 3.22 3.12 2q8xB1 ILE 67 H 0.00 0.43 -0.18 -0.55 8.25 7.95 2q8xB1 ILE 67 HA 0.03 0.00 0.35 -0.75 4.18 3.80 2q8xB1 ILE 67 HB -0.03 0.14 0.12 -0.04 1.89 2.08 2q8xB1 ILE 67 HG12 -0.08 -0.08 -0.20 -0.04 1.49 1.09 2q8xB1 ILE 67 HG13 -0.06 0.10 0.01 -0.04 1.21 1.22 2q8xB1 ILE 67 HG23 -0.03 -0.01 -0.25 -0.04 0.93 0.60 2q8xB1 ILE 67 HD13 -0.00 -0.05 -0.03 -0.04 0.88 0.76 2q8xB1 VAL 68 H -0.00 0.62 -0.13 -0.55 8.24 8.18 2q8xB1 VAL 68 HA -0.02 0.03 0.37 -0.75 4.13 3.76 2q8xB1 VAL 68 HB 0.04 0.06 0.10 -0.04 2.12 2.28 2q8xB1 VAL 68 HG13 0.06 0.01 -0.13 -0.04 0.97 0.87 2q8xB1 VAL 68 HG23 -0.37 0.01 -0.06 -0.04 0.95 0.49 2q8xB1 ASP 69 H 0.07 0.68 -0.13 -0.55 8.40 8.47 2q8xB1 ASP 69 HA 0.03 0.04 0.41 -0.75 4.63 4.36 2q8xB1 ASP 69 HB2 0.07 0.04 0.17 -0.04 2.71 2.95 2q8xB1 ASP 69 HB3 0.05 -0.05 -0.02 -0.04 2.70 2.64 2q8xB1 PHE 70 H 0.20 0.51 -0.21 -0.55 8.34 8.30 2q8xB1 PHE 70 HA 0.11 0.02 0.44 -0.75 4.62 4.43 2q8xB1 PHE 70 HB2 0.02 -0.04 0.08 -0.04 3.15 3.17 2q8xB1 PHE 70 HB3 -0.00 0.10 0.13 -0.04 3.06 3.24 2q8xB1 PHE 70 HD2 0.03 0.01 -0.10 -0.04 7.28 7.18 2q8xB1 PHE 70 HE2 -0.19 -0.01 -0.09 -0.04 7.38 7.05 2q8xB1 PHE 70 HZ -0.28 0.02 -0.04 -0.04 7.32 6.97 2q8xB1 ALA 71 H 0.13 0.47 -0.19 -0.55 8.40 8.27 2q8xB1 ALA 71 HA -0.15 -0.01 0.22 -0.75 4.34 3.64 2q8xB1 ALA 71 HB3 0.01 0.04 -0.04 -0.04 1.41 1.38 2q8xB1 CYS 72 H -0.02 0.63 -0.12 -0.55 8.50 8.45 2q8xB1 CYS 72 HA -0.05 0.07 0.39 -0.75 4.58 4.23 2q8xB1 CYS 72 HB2 -0.02 0.03 0.12 -0.04 2.97 3.07 2q8xB1 CYS 72 HB3 -0.03 -0.06 0.05 -0.04 2.97 2.89 2q8xB1 SER 73 H -0.12 0.51 -0.34 -0.55 8.46 7.96 2q8xB1 SER 73 HA -0.18 0.00 0.39 -0.75 4.49 3.94 2q8xB1 SER 73 HB2 -0.48 0.00 0.03 -0.04 3.95 3.46 2q8xB1 SER 73 HB3 -0.38 -0.11 0.11 -0.04 3.93 3.51 2q8xB1 HIS 74 H -0.19 0.43 -0.49 -0.55 8.41 7.61 2q8xB1 HIS 74 HA -0.15 0.13 0.81 -0.75 4.63 4.66 2q8xB1 HIS 74 HB2 -0.44 0.02 0.03 -0.04 3.26 2.82 2q8xB1 HIS 74 HB3 -0.23 0.00 0.14 -0.04 3.20 3.07 2q8xB1 HIS 74 HD2 -0.13 0.01 0.00 -0.04 6.97 6.80 2q8xB1 HIS 74 HE1 -0.02 -0.10 -0.05 -0.04 7.75 7.54 2q8xB1 ARG 75 H -0.10 0.31 -0.20 -0.55 8.46 7.92 2q8xB1 ARG 75 HA -0.06 0.01 0.31 -0.75 4.34 3.85 2q8xB1 MET 76 H -0.07 0.55 -0.11 -0.55 8.47 8.29 2q8xB1 MET 76 HA -0.04 0.17 0.77 -0.75 4.52 4.67 2q8xB1 MET 76 HB2 -0.06 -0.13 -0.04 -0.04 2.15 1.88 2q8xB1 MET 76 HB3 -0.02 -0.09 -0.32 -0.04 2.03 1.55 2q8xB1 MET 76 HG2 -0.03 0.04 -0.26 -0.04 2.63 2.33 2q8xB1 MET 76 HG3 -0.07 0.23 -0.36 -0.04 2.56 2.33 2q8xB1 MET 76 HE3 -0.12 0.03 -0.19 -0.04 2.10 1.78 2q8xB1 ALA 77 H -0.07 0.62 0.21 -0.55 8.40 8.62 2q8xB1 ALA 77 HA -0.07 0.17 0.64 -0.75 4.34 4.33 2q8xB1 ALA 77 HB3 -0.22 -0.01 0.13 -0.04 1.41 1.26 2q8xB1 VAL 78 H 0.10 0.21 0.26 -0.55 8.24 8.27 2q8xB1 VAL 78 HA -0.02 0.27 1.00 -0.75 4.13 4.63 2q8xB1 VAL 78 HB -0.07 0.01 0.13 -0.04 2.12 2.15 2q8xB1 VAL 78 HG13 -0.20 -0.03 -0.26 -0.04 0.97 0.44 2q8xB1 VAL 78 HG23 -0.04 0.02 -0.20 -0.04 0.95 0.69 2q8xB1 ARG 79 H -0.08 0.53 0.21 -0.55 8.46 8.56 2q8xB1 ARG 79 HA -0.29 0.16 0.85 -0.75 4.34 4.31 2q8xB1 ARG 79 HB2 -0.13 -0.06 -0.02 -0.04 1.90 1.65 2q8xB1 ARG 79 HB3 -0.23 0.00 -0.17 -0.04 1.80 1.36 2q8xB1 ARG 79 HG2 -0.13 0.05 -0.20 -0.04 1.67 1.36 2q8xB1 ARG 79 HG3 -0.03 -0.01 -0.23 -0.04 1.67 1.36 2q8xB1 ARG 79 HD2 -0.14 0.02 -0.25 -0.04 3.22 2.81 2q8xB1 ARG 79 HD3 -0.13 -0.02 -0.21 -0.04 3.22 2.83 2q8xB1 GLY 80 H -0.76 0.79 0.29 -0.55 8.43 8.21 2q8xB1 GLY 80 HA2 -0.90 0.04 0.59 -0.51 4.01 3.23 2q8xB1 GLY 80 HA3 -2.69 0.08 0.31 -0.51 4.01 1.21 2q8xB1 HIS 81 H -0.09 0.22 0.07 -0.55 8.41 8.07 2q8xB1 HIS 81 HA 0.05 0.06 0.77 -0.75 4.63 4.76 2q8xB1 HIS 81 HB2 -0.06 0.01 -0.34 -0.04 3.26 2.83 2q8xB1 HIS 81 HB3 0.04 0.05 0.03 -0.04 3.20 3.27 2q8xB1 HIS 81 HD2 0.16 0.11 -0.19 -0.04 6.97 7.00 2q8xB1 HIS 81 HE1 -0.59 -0.08 -0.14 -0.04 7.75 6.90 2q8xB1 THR 82 H 0.11 0.36 -0.01 -0.55 8.28 8.19 2q8xB1 THR 82 HA 0.16 0.19 0.29 -0.75 4.39 4.28 2q8xB1 THR 82 HB -0.87 -0.07 0.00 -0.04 4.32 3.33 2q8xB1 THR 82 HG23 -0.53 -0.01 -0.22 -0.04 1.22 0.43 2q8xB1 LEU 83 H 0.05 0.47 0.19 -0.55 8.37 8.53 2q8xB1 LEU 83 HA 0.12 0.12 0.51 -0.75 4.35 4.35 2q8xB1 LEU 83 HB2 -0.14 0.12 0.26 -0.04 1.64 1.84 2q8xB1 LEU 83 HB3 -0.08 -0.03 0.02 -0.04 1.64 1.51 2q8xB1 LEU 83 HG -0.25 -0.04 -0.11 -0.04 1.64 1.19 2q8xB1 LEU 83 HD13 -0.50 -0.00 -0.05 -0.04 0.93 0.33 2q8xB1 LEU 83 HD23 -0.73 0.01 -0.12 -0.04 0.89 0.01 2q8xB1 VAL 84 H -0.09 0.53 0.17 -0.55 8.24 8.30 2q8xB1 VAL 84 HA -0.26 0.13 0.88 -0.75 4.13 4.13 2q8xB1 VAL 84 HB -0.30 0.10 0.23 -0.04 2.12 2.11 2q8xB1 VAL 84 HG13 -1.19 -0.03 -0.14 -0.04 0.97 -0.42 2q8xB1 VAL 84 HG23 -0.45 -0.00 -0.12 -0.04 0.95 0.34 2q8xB1 TRP 85 H 0.29 0.38 0.13 -0.55 7.97 8.23 2q8xB1 TRP 85 HA 0.02 0.18 0.80 -0.75 4.62 4.88 2q8xB1 TRP 85 HB2 -0.06 -0.02 -0.33 -0.04 3.23 2.78 2q8xB1 TRP 85 HB3 0.01 0.21 -0.07 -0.04 3.23 3.34 2q8xB1 TRP 85 HD1 -0.12 0.24 0.11 -0.04 7.22 7.41 2q8xB1 TRP 85 HE1 -0.20 0.04 -0.07 -0.04 10.20 9.92 2q8xB1 TRP 85 HE3 -0.05 0.08 -0.15 -0.04 7.59 7.43 2q8xB1 TRP 85 HZ2 -0.15 0.00 -0.07 -0.04 7.44 7.19 2q8xB1 TRP 85 HZ3 -0.00 0.03 -0.12 -0.04 7.13 7.00 2q8xB1 TRP 85 HH2 -0.08 0.02 -0.08 -0.04 7.19 7.01 2q8xB1 HIS 86 H 0.23 0.26 0.14 -0.55 8.41 8.49 2q8xB1 HIS 86 HA 0.17 0.04 0.62 -0.75 4.63 4.71 2q8xB1 HIS 86 HB2 -0.09 -0.02 0.15 -0.04 3.26 3.26 2q8xB1 HIS 86 HB3 0.09 -0.02 0.14 -0.04 3.20 3.37 2q8xB1 HIS 86 HD2 -0.18 -0.03 -0.14 -0.04 6.97 6.58 2q8xB1 HIS 86 HE1 0.41 0.09 0.08 -0.04 7.75 8.29 2q8xB1 ASN 87 H -2.01 0.02 -0.21 -0.55 8.53 5.78 2q8xB1 ASN 87 HA -0.54 0.20 0.84 -0.75 4.76 4.50 2q8xB1 ASN 87 HB2 -3.46 -0.01 -0.02 -0.04 2.88 -0.65 2q8xB1 ASN 87 HB3 -1.13 0.01 -0.00 -0.04 2.79 1.62 2q8xB1 ASN 87 HD21 -0.11 0.03 -0.03 -0.04 7.03 6.88 2q8xB1 ASN 87 HD22 -0.48 0.00 -0.04 -0.04 7.74 7.18 2q8xB1 GLN 88 H -0.33 0.15 0.11 -0.55 8.47 7.86 2q8xB1 GLN 88 HA -0.11 0.04 0.25 -0.75 4.36 3.78 2q8xB1 GLN 88 HB2 0.10 0.09 -0.21 -0.04 2.15 2.10 2q8xB1 GLN 88 HB3 0.09 -0.07 0.16 -0.04 2.02 2.16 2q8xB1 GLN 88 HG2 -0.04 0.03 0.03 -0.04 2.40 2.39 2q8xB1 GLN 88 HG3 -0.22 -0.06 -0.05 -0.04 2.39 2.02 2q8xB1 GLN 88 HE21 0.26 0.01 0.01 -0.04 6.97 7.21 2q8xB1 GLN 88 HE22 0.16 -0.01 -0.01 -0.04 7.69 7.79 2q8xB1 THR 89 H -0.14 0.14 -0.39 -0.55 8.28 7.34 2q8xB1 THR 89 HA -0.14 0.13 0.85 -0.75 4.39 4.47 2q8xB1 THR 89 HB -0.08 -0.04 -0.01 -0.04 4.32 4.15 2q8xB1 THR 89 HG23 -0.92 0.02 -0.06 -0.04 1.22 0.22 2q8xB1 PRO 90 HA -0.12 0.06 0.37 -0.51 4.44 4.24 2q8xB1 PRO 90 HB2 -0.33 -0.13 -0.01 -0.04 2.28 1.77 2q8xB1 PRO 90 HB3 0.08 0.11 0.16 -0.04 2.02 2.33 2q8xB1 PRO 90 HG2 0.25 0.29 0.02 -0.04 2.03 2.55 2q8xB1 PRO 90 HG3 0.07 0.03 0.06 -0.04 2.03 2.15 2q8xB1 PRO 90 HD2 -0.61 0.13 0.09 -0.04 3.68 3.24 2q8xB1 PRO 90 HD3 0.00 0.09 0.02 -0.04 3.65 3.72 2q8xB1 ASP 91 H -0.06 0.16 0.19 -0.55 8.40 8.15 2q8xB1 ASP 91 HA -0.01 0.09 0.39 -0.75 4.63 4.34 2q8xB1 ASP 91 HB2 0.01 0.00 0.11 -0.04 2.71 2.79 2q8xB1 ASP 91 HB3 0.00 0.04 0.02 -0.04 2.70 2.73 2q8xB1 TRP 92 H 0.03 0.11 -0.27 -0.55 7.97 7.30 2q8xB1 TRP 92 HA -0.08 0.08 0.25 -0.75 4.62 4.12 2q8xB1 TRP 92 HB2 -0.08 0.03 0.05 -0.04 3.23 3.19 2q8xB1 TRP 92 HB3 -0.07 0.00 0.09 -0.04 3.23 3.21 2q8xB1 TRP 92 HD1 -0.06 0.12 0.02 -0.04 7.22 7.25 2q8xB1 TRP 92 HE1 0.04 0.44 -0.34 -0.04 10.20 10.30 2q8xB1 TRP 92 HE3 -0.10 0.05 -0.36 -0.04 7.59 7.14 2q8xB1 TRP 92 HZ2 0.17 0.13 -0.12 -0.04 7.44 7.58 2q8xB1 TRP 92 HZ3 -0.03 0.02 -0.04 -0.04 7.13 7.04 2q8xB1 TRP 92 HH2 0.12 0.02 -0.02 -0.04 7.19 7.26 2q8xB1 VAL 93 H -1.18 0.28 -0.50 -0.55 8.24 6.29 2q8xB1 VAL 93 HA -1.42 0.03 0.26 -0.75 4.13 2.24 2q8xB1 VAL 93 HB -1.95 0.10 -0.00 -0.04 2.12 0.23 2q8xB1 VAL 93 HG13 -1.69 -0.02 -0.12 -0.04 0.97 -0.89 2q8xB1 VAL 93 HG23 -2.33 -0.02 -0.02 -0.04 0.95 -1.46 2q8xB1 PHE 94 H -0.40 0.35 -0.28 -0.55 8.34 7.46 2q8xB1 PHE 94 HA -0.22 0.14 0.68 -0.75 4.62 4.47 2q8xB1 PHE 94 HB2 -0.05 0.08 0.02 -0.04 3.15 3.15 2q8xB1 PHE 94 HB3 -0.10 -0.06 0.12 -0.04 3.06 2.98 2q8xB1 PHE 94 HD2 -0.48 0.08 -0.09 -0.04 7.28 6.75 2q8xB1 PHE 94 HE2 -1.29 0.03 -0.15 -0.04 7.38 5.92 2q8xB1 PHE 94 HZ -1.80 0.03 -0.05 -0.04 7.32 5.46 2q8xB1 GLN 95 H 0.01 0.48 -0.23 -0.55 8.47 8.18 2q8xB1 GLN 95 HA 0.07 0.26 0.91 -0.75 4.36 4.85 2q8xB1 GLN 95 HB2 0.05 -0.02 0.02 -0.04 2.15 2.16 2q8xB1 GLN 95 HB3 -0.01 -0.00 -0.05 -0.04 2.02 1.91 2q8xB1 GLN 95 HG2 -0.07 0.11 -0.18 -0.04 2.40 2.22 2q8xB1 GLN 95 HG3 0.05 -0.00 -0.16 -0.04 2.39 2.24 2q8xB1 GLN 95 HE21 -0.04 -0.07 -0.03 -0.04 6.97 6.79 2q8xB1 GLN 95 HE22 -0.09 0.01 -0.04 -0.04 7.69 7.53 2q8xB1 ASP 96 H -0.00 0.57 0.07 -0.55 8.40 8.49 2q8xB1 ASP 96 HA 0.03 0.22 0.75 -0.75 4.63 4.88 2q8xB1 ASP 96 HB2 -0.02 -0.11 0.18 -0.04 2.71 2.72 2q8xB1 ASP 96 HB3 0.03 0.07 -0.02 -0.04 2.70 2.74 2q8xB1 GLY 97 H -0.03 0.16 0.14 -0.55 8.43 8.15 2q8xB1 GLY 97 HA2 -0.04 0.15 0.44 -0.51 4.01 4.05 2q8xB1 GLY 97 HA3 -0.05 0.04 0.36 -0.51 4.01 3.85 2q8xB1 GLN 98 H -0.21 0.01 -0.33 -0.55 8.47 7.39 2q8xB1 GLN 98 HA -0.18 0.25 0.66 -0.75 4.36 4.34 2q8xB1 GLY 99 H -0.16 0.37 -0.53 -0.55 8.43 7.56 2q8xB1 GLY 99 HA2 -0.09 0.09 0.24 -0.51 4.01 3.73 2q8xB1 GLY 99 HA3 -0.10 0.10 0.41 -0.51 4.01 3.91 2q8xB1 HIS 100 H -0.45 -0.01 -0.54 -0.55 8.41 6.87 2q8xB1 HIS 100 HA -0.19 0.10 0.51 -0.75 4.63 4.29 2q8xB1 HIS 100 HB2 -0.01 -0.03 -0.10 -0.04 3.26 3.08 2q8xB1 HIS 100 HB3 -0.03 0.05 0.08 -0.04 3.20 3.25 2q8xB1 HIS 100 HD2 -0.00 -0.01 -0.03 -0.04 6.97 6.89 2q8xB1 HIS 100 HE1 -0.03 0.04 0.01 -0.04 7.75 7.73 2q8xB1 PHE 101 H -0.04 0.06 0.16 -0.55 8.34 7.97 2q8xB1 PHE 101 HA 0.03 0.36 0.76 -0.75 4.62 5.01 2q8xB1 PHE 101 HB2 0.00 -0.09 0.15 -0.04 3.15 3.17 2q8xB1 PHE 101 HB3 -0.00 0.13 0.07 -0.04 3.06 3.22 2q8xB1 PHE 101 HD2 -0.02 0.13 0.06 -0.04 7.28 7.40 2q8xB1 PHE 101 HE2 -0.11 -0.03 -0.00 -0.04 7.38 7.20 2q8xB1 PHE 101 HZ -0.13 -0.04 0.00 -0.04 7.32 7.12 2q8xB1 VAL 102 H 0.19 0.53 0.15 -0.55 8.24 8.56 2q8xB1 VAL 102 HA 0.10 0.01 0.48 -0.75 4.13 3.97 2q8xB1 VAL 102 HB 0.07 -0.17 0.05 -0.04 2.12 2.03 2q8xB1 VAL 102 HG13 0.07 0.01 -0.38 -0.04 0.97 0.63 2q8xB1 VAL 102 HG23 0.06 0.07 -0.15 -0.04 0.95 0.89 2q8xB1 SER 103 H 0.07 0.03 0.13 -0.55 8.46 8.15 2q8xB1 SER 103 HA 0.06 0.23 0.62 -0.75 4.49 4.65 2q8xB1 SER 103 HB2 0.05 -0.01 0.16 -0.04 3.95 4.11 2q8xB1 SER 103 HB3 0.06 0.11 0.14 -0.04 3.93 4.20 2q8xB1 ARG 104 H 0.05 0.22 0.18 -0.55 8.46 8.36 2q8xB1 ARG 104 HA 0.08 0.10 0.33 -0.75 4.34 4.10 2q8xB1 ARG 104 HB2 0.06 0.37 0.29 -0.04 1.90 2.58 2q8xB1 ARG 104 HB3 0.06 -0.10 0.23 -0.04 1.80 1.94 2q8xB1 ARG 104 HG2 0.08 -0.07 -0.38 -0.04 1.67 1.27 2q8xB1 ARG 104 HG3 0.10 -0.02 0.03 -0.04 1.67 1.74 2q8xB1 ARG 104 HD2 0.06 0.21 0.12 -0.04 3.22 3.57 2q8xB1 ARG 104 HD3 0.05 -0.07 0.05 -0.04 3.22 3.21 2q8xB1 ASP 105 H 0.07 0.10 -0.06 -0.55 8.40 7.96 2q8xB1 ASP 105 HA 0.09 0.11 0.34 -0.75 4.63 4.41 2q8xB1 ASP 105 HB2 0.06 -0.05 0.08 -0.04 2.71 2.75 2q8xB1 ASP 105 HB3 0.06 0.06 -0.03 -0.04 2.70 2.75 2q8xB1 VAL 106 H 0.07 0.03 -0.25 -0.55 8.24 7.54 2q8xB1 VAL 106 HA 0.07 0.08 0.54 -0.75 4.13 4.07 2q8xB1 VAL 106 HB 0.07 -0.02 0.09 -0.04 2.12 2.21 2q8xB1 VAL 106 HG13 0.07 0.03 -0.10 -0.04 0.97 0.93 2q8xB1 VAL 106 HG23 0.06 -0.01 0.03 -0.04 0.95 0.99 2q8xB1 LEU 107 H 0.08 0.58 -0.20 -0.55 8.37 8.28 2q8xB1 LEU 107 HA 0.05 0.09 0.43 -0.75 4.35 4.17 2q8xB1 LEU 107 HB2 0.06 0.07 0.01 -0.04 1.64 1.73 2q8xB1 LEU 107 HB3 0.13 0.06 0.04 -0.04 1.64 1.83 2q8xB1 LEU 107 HG 0.32 -0.06 -0.12 -0.04 1.64 1.74 2q8xB1 LEU 107 HD13 -0.39 0.00 -0.00 -0.04 0.93 0.50 2q8xB1 LEU 107 HD23 0.11 -0.02 -0.05 -0.04 0.89 0.89 2q8xB1 LEU 108 H 0.15 0.61 -0.10 -0.55 8.37 8.49 2q8xB1 LEU 108 HA 0.30 -0.01 0.51 -0.75 4.35 4.39 2q8xB1 LEU 108 HB2 0.17 0.07 0.12 -0.04 1.64 1.96 2q8xB1 LEU 108 HB3 0.30 -0.02 -0.01 -0.04 1.64 1.87 2q8xB1 LEU 108 HG 0.19 0.07 0.02 -0.04 1.64 1.88 2q8xB1 LEU 108 HD13 0.14 -0.01 -0.08 -0.04 0.93 0.93 2q8xB1 LEU 108 HD23 0.24 -0.01 -0.04 -0.04 0.89 1.04 2q8xB1 GLU 109 H 0.10 0.52 -0.18 -0.55 8.60 8.50 2q8xB1 GLU 109 HA -0.00 0.03 0.45 -0.75 4.29 4.01 2q8xB1 GLU 109 HB2 0.08 0.13 0.16 -0.04 2.09 2.41 2q8xB1 GLU 109 HB3 0.05 -0.04 0.00 -0.04 1.99 1.96 2q8xB1 GLU 109 HG2 0.04 -0.03 0.03 -0.04 2.34 2.34 2q8xB1 GLU 109 HG3 0.06 0.15 0.09 -0.04 2.34 2.60 2q8xB1 ARG 110 H 0.12 0.51 -0.19 -0.55 8.46 8.35 2q8xB1 ARG 110 HA 0.21 -0.01 0.42 -0.75 4.34 4.21 2q8xB1 ARG 110 HB2 0.09 0.11 0.20 -0.04 1.90 2.26 2q8xB1 ARG 110 HB3 0.17 -0.06 0.04 -0.04 1.80 1.91 2q8xB1 ARG 110 HG2 0.31 -0.08 0.02 -0.04 1.67 1.88 2q8xB1 ARG 110 HG3 0.15 0.06 0.06 -0.04 1.67 1.90 2q8xB1 ARG 110 HD2 0.03 0.02 -0.04 -0.04 3.22 3.19 2q8xB1 ARG 110 HD3 0.11 0.00 0.06 -0.04 3.22 3.35 2q8xB1 MET 111 H 0.22 0.60 -0.11 -0.55 8.47 8.64 2q8xB1 MET 111 HA 0.36 -0.00 0.41 -0.75 4.52 4.53 2q8xB1 MET 111 HB2 0.46 0.01 0.10 -0.04 2.15 2.69 2q8xB1 MET 111 HB3 0.33 0.07 0.18 -0.04 2.03 2.57 2q8xB1 MET 111 HG2 0.23 0.00 -0.21 -0.04 2.63 2.61 2q8xB1 MET 111 HG3 -0.01 -0.03 0.01 -0.04 2.56 2.48 2q8xB1 MET 111 HE3 0.00 -0.00 -0.04 -0.04 2.10 2.02 2q8xB1 LYS 112 H -0.08 0.73 -0.08 -0.55 8.42 8.45 2q8xB1 LYS 112 HA -0.34 -0.00 0.40 -0.75 4.32 3.63 2q8xB1 LYS 112 HB2 -1.21 0.02 0.10 -0.04 1.87 0.74 2q8xB1 LYS 112 HB3 -0.29 0.08 0.11 -0.04 1.79 1.65 2q8xB1 LYS 112 HG2 -0.23 -0.01 -0.21 -0.04 1.46 0.97 2q8xB1 LYS 112 HG3 -0.57 -0.01 0.03 -0.04 1.46 0.87 2q8xB1 LYS 112 HD2 -0.45 -0.02 -0.03 -0.04 1.69 1.15 2q8xB1 LYS 112 HD3 -0.19 -0.02 -0.04 -0.04 1.68 1.39 2q8xB1 LYS 112 HE2 -0.09 0.00 -0.05 -0.04 2.99 2.82 2q8xB1 LYS 112 HE3 -0.05 0.03 -0.03 -0.04 2.99 2.90 2q8xB1 CYS 113 H 0.04 0.60 -0.17 -0.55 8.50 8.43 2q8xB1 CYS 113 HA 0.02 0.01 0.46 -0.75 4.58 4.32 2q8xB1 CYS 113 HB2 0.09 0.05 0.13 -0.04 2.97 3.19 2q8xB1 CYS 113 HB3 0.20 0.06 0.17 -0.04 2.97 3.35 2q8xB1 HIS 114 H 0.28 0.62 -0.09 -0.55 8.41 8.68 2q8xB1 HIS 114 HA 0.22 -0.01 0.42 -0.75 4.63 4.50 2q8xB1 HIS 114 HB2 0.17 0.01 0.14 -0.04 3.26 3.55 2q8xB1 HIS 114 HB3 0.14 0.08 0.18 -0.04 3.20 3.56 2q8xB1 HIS 114 HD2 -0.09 0.02 -0.11 -0.04 6.97 6.75 2q8xB1 HIS 114 HE1 -0.57 -0.04 -0.04 -0.04 7.75 7.06 2q8xB1 ILE 115 H 0.12 0.64 -0.05 -0.55 8.25 8.40 2q8xB1 ILE 115 HA -0.19 -0.04 0.37 -0.75 4.18 3.57 2q8xB1 ILE 115 HB 0.02 0.10 0.10 -0.04 1.89 2.07 2q8xB1 ILE 115 HG12 -0.07 -0.08 0.01 -0.04 1.49 1.30 2q8xB1 ILE 115 HG13 0.11 0.10 0.08 -0.04 1.21 1.45 2q8xB1 ILE 115 HG23 -0.11 -0.00 -0.28 -0.04 0.93 0.50 2q8xB1 ILE 115 HD13 0.03 -0.01 -0.04 -0.04 0.88 0.83 2q8xB1 SER 116 H -0.05 0.67 -0.15 -0.55 8.46 8.38 2q8xB1 SER 116 HA -0.08 0.03 0.38 -0.75 4.49 4.06 2q8xB1 SER 116 HB2 -0.06 0.00 0.16 -0.04 3.95 4.01 2q8xB1 SER 116 HB3 -0.07 0.00 0.01 -0.04 3.93 3.83 2q8xB1 THR 117 H -0.09 0.59 -0.16 -0.55 8.28 8.07 2q8xB1 THR 117 HA -0.19 0.02 0.38 -0.75 4.39 3.85 2q8xB1 THR 117 HB -0.28 0.05 0.15 -0.04 4.32 4.20 2q8xB1 THR 117 HG23 -0.78 -0.03 -0.04 -0.04 1.22 0.32 2q8xB1 VAL 118 H -0.19 0.62 -0.12 -0.55 8.24 8.00 2q8xB1 VAL 118 HA 0.12 -0.01 0.34 -0.75 4.13 3.82 2q8xB1 VAL 118 HB -0.32 0.00 0.11 -0.04 2.12 1.86 2q8xB1 VAL 118 HG13 0.17 -0.02 -0.18 -0.04 0.97 0.90 2q8xB1 VAL 118 HG23 -0.28 0.05 -0.01 -0.04 0.95 0.67 2q8xB1 VAL 119 H -0.23 0.73 0.03 -0.55 8.24 8.22 2q8xB1 VAL 119 HA 0.10 -0.04 0.38 -0.75 4.13 3.82 2q8xB1 VAL 119 HB -0.17 0.13 0.07 -0.04 2.12 2.11 2q8xB1 VAL 119 HG13 0.01 0.03 -0.22 -0.04 0.97 0.75 2q8xB1 VAL 119 HG23 -0.89 -0.04 -0.00 -0.04 0.95 -0.02 2q8xB1 ARG 120 H -0.11 0.59 -0.18 -0.55 8.46 8.21 2q8xB1 ARG 120 HA -0.04 0.06 0.48 -0.75 4.34 4.08 2q8xB1 ARG 120 HB2 -0.13 0.15 0.17 -0.04 1.90 2.05 2q8xB1 ARG 120 HB3 -0.10 -0.10 0.05 -0.04 1.80 1.61 2q8xB1 ARG 120 HG2 -0.05 0.11 0.14 -0.04 1.67 1.82 2q8xB1 ARG 120 HG3 -0.07 0.01 0.17 -0.04 1.67 1.74 2q8xB1 ARG 120 HD2 -0.08 -0.05 0.00 -0.04 3.22 3.05 2q8xB1 ARG 120 HD3 -0.06 -0.05 0.05 -0.04 3.22 3.11 2q8xB1 ARG 121 H -0.25 0.39 -0.32 -0.55 8.46 7.72 2q8xB1 ARG 121 HA -0.35 -0.00 0.39 -0.75 4.34 3.62 2q8xB1 ARG 121 HB2 -0.77 0.07 0.16 -0.04 1.90 1.32 2q8xB1 ARG 121 HB3 -1.04 0.09 0.13 -0.04 1.80 0.94 2q8xB1 ARG 121 HG2 -1.28 -0.01 -0.18 -0.04 1.67 0.16 2q8xB1 ARG 121 HG3 -0.65 -0.03 0.07 -0.04 1.67 1.03 2q8xB1 ARG 121 HD2 -1.70 -0.00 0.01 -0.04 3.22 1.48 2q8xB1 ARG 121 HD3 -2.08 -0.02 -0.01 -0.04 3.22 1.06 2q8xB1 TYR 122 H -0.02 0.35 -0.31 -0.55 8.29 7.76 2q8xB1 TYR 122 HA 0.01 0.18 0.71 -0.75 4.56 4.70 2q8xB1 TYR 122 HB2 0.26 0.08 0.02 -0.04 3.06 3.38 2q8xB1 TYR 122 HB3 0.09 -0.13 0.08 -0.04 2.98 2.98 2q8xB1 TYR 122 HD2 0.17 0.10 -0.06 -0.04 7.15 7.31 2q8xB1 TYR 122 HE2 0.15 -0.03 -0.08 -0.04 6.85 6.85 2q8xB1 LYS 123 H 0.05 0.35 -0.29 -0.55 8.42 7.97 2q8xB1 LYS 123 HA 0.14 -0.01 0.47 -0.75 4.32 4.16 2q8xB1 LYS 123 HB2 0.04 0.13 0.17 -0.04 1.87 2.17 2q8xB1 LYS 123 HB3 0.01 0.06 0.13 -0.04 1.79 1.95 2q8xB1 LYS 123 HG2 0.03 -0.04 -0.12 -0.04 1.46 1.29 2q8xB1 LYS 123 HG3 0.05 -0.06 0.08 -0.04 1.46 1.49 2q8xB1 LYS 123 HD2 -0.01 0.01 0.06 -0.04 1.69 1.70 2q8xB1 LYS 123 HD3 -0.00 -0.08 0.02 -0.04 1.68 1.58 2q8xB1 LYS 123 HE2 0.00 -0.13 0.22 -0.04 2.99 3.05 2q8xB1 LYS 123 HE3 -0.02 0.04 0.15 -0.04 2.99 3.12 2q8xB1 GLY 124 H 0.09 0.16 0.14 -0.55 8.43 8.27 2q8xB1 GLY 124 HA2 0.05 -0.02 0.34 -0.51 4.01 3.86 2q8xB1 GLY 124 HA3 0.04 0.15 0.63 -0.51 4.01 4.32 2q8xB1 LYS 125 H 0.11 0.54 -0.33 -0.55 8.42 8.19 2q8xB1 LYS 125 HA 0.04 0.19 0.94 -0.75 4.32 4.74 2q8xB1 LYS 125 HB2 0.14 0.07 0.02 -0.04 1.87 2.06 2q8xB1 LYS 125 HB3 0.06 -0.08 -0.02 -0.04 1.79 1.70 2q8xB1 LYS 125 HG2 0.04 0.02 -0.11 -0.04 1.46 1.37 2q8xB1 LYS 125 HG3 0.06 0.07 -0.33 -0.04 1.46 1.21 2q8xB1 LYS 125 HD2 0.14 0.00 -0.05 -0.04 1.69 1.74 2q8xB1 LYS 125 HD3 0.07 -0.06 -0.07 -0.04 1.68 1.57 2q8xB1 LYS 125 HE2 0.02 -0.01 -0.06 -0.04 2.99 2.90 2q8xB1 LYS 125 HE3 0.03 0.09 -0.05 -0.04 2.99 3.02 2q8xB1 ILE 126 H 0.13 0.47 0.19 -0.55 8.25 8.49 2q8xB1 ILE 126 HA 0.00 0.14 1.00 -0.75 4.18 4.56 2q8xB1 ILE 126 HB 0.09 0.05 0.07 -0.04 1.89 2.06 2q8xB1 ILE 126 HG12 -0.19 0.01 -0.13 -0.04 1.49 1.13 2q8xB1 ILE 126 HG13 -0.03 0.02 -0.13 -0.04 1.21 1.03 2q8xB1 ILE 126 HG23 -0.65 -0.02 -0.14 -0.04 0.93 0.07 2q8xB1 ILE 126 HD13 -0.38 -0.03 -0.11 -0.04 0.88 0.32 2q8xB1 TYR 127 H 0.28 0.28 0.25 -0.55 8.29 8.55 2q8xB1 TYR 127 HA 0.05 0.18 0.57 -0.75 4.56 4.62 2q8xB1 TYR 127 HB2 0.04 0.05 0.08 -0.04 3.06 3.19 2q8xB1 TYR 127 HB3 0.01 0.02 0.00 -0.04 2.98 2.98 2q8xB1 TYR 127 HD2 0.02 0.05 0.03 -0.04 7.15 7.20 2q8xB1 TYR 127 HE2 0.06 -0.03 -0.16 -0.04 6.85 6.68 2q8xB1 CYS 128 H -0.31 0.23 0.16 -0.55 8.50 8.02 2q8xB1 CYS 128 HA 0.01 0.25 0.80 -0.75 4.58 4.89 2q8xB1 CYS 128 HB2 0.01 0.10 0.06 -0.04 2.97 3.10 2q8xB1 CYS 128 HB3 -0.50 0.05 -0.14 -0.04 2.97 2.34 2q8xB1 TRP 129 H 0.30 0.67 0.32 -0.55 7.97 8.71 2q8xB1 TRP 129 HA -0.01 0.17 0.96 -0.75 4.62 4.99 2q8xB1 TRP 129 HB2 0.06 0.05 -0.04 -0.04 3.23 3.26 2q8xB1 TRP 129 HB3 0.01 -0.06 -0.27 -0.04 3.23 2.87 2q8xB1 TRP 129 HD1 0.06 0.06 -0.28 -0.04 7.22 7.01 2q8xB1 TRP 129 HE1 0.09 0.09 -0.12 -0.04 10.20 10.21 2q8xB1 TRP 129 HE3 0.00 0.05 -0.31 -0.04 7.59 7.30 2q8xB1 TRP 129 HZ2 0.18 0.09 -0.17 -0.04 7.44 7.50 2q8xB1 TRP 129 HZ3 0.05 0.02 -0.47 -0.04 7.13 6.70 2q8xB1 TRP 129 HH2 0.12 0.03 -0.15 -0.04 7.19 7.15 2q8xB1 ASP 130 H 0.15 0.85 0.22 -0.55 8.40 9.07 2q8xB1 ASP 130 HA 0.13 0.09 0.70 -0.75 4.63 4.80 2q8xB1 ASP 130 HB2 0.09 -0.03 0.23 -0.04 2.71 2.95 2q8xB1 ASP 130 HB3 -0.05 -0.04 -0.06 -0.04 2.70 2.51 2q8xB1 VAL 131 H 0.03 0.53 0.25 -0.55 8.24 8.51 2q8xB1 VAL 131 HA -0.12 0.01 0.40 -0.75 4.13 3.67 2q8xB1 VAL 131 HB -0.98 0.05 0.12 -0.04 2.12 1.27 2q8xB1 VAL 131 HG13 -0.63 -0.00 -0.27 -0.04 0.97 0.03 2q8xB1 VAL 131 HG23 -0.06 0.05 0.01 -0.04 0.95 0.91 2q8xB1 ILE 132 H -0.17 0.36 0.23 -0.55 8.25 8.12 2q8xB1 ILE 132 HA -0.12 0.37 1.03 -0.75 4.18 4.71 2q8xB1 ILE 132 HB 0.22 -0.01 0.15 -0.04 1.89 2.21 2q8xB1 ILE 132 HG12 -0.48 -0.03 -0.27 -0.04 1.49 0.67 2q8xB1 ILE 132 HG13 -0.04 -0.02 -0.02 -0.04 1.21 1.09 2q8xB1 ILE 132 HG23 0.18 -0.03 -0.18 -0.04 0.93 0.87 2q8xB1 ILE 132 HD13 -0.17 0.03 -0.02 -0.04 0.88 0.68 2q8xB1 ASN 133 H -0.03 0.62 0.26 -0.55 8.53 8.84 2q8xB1 ASN 133 HA -0.36 0.19 0.99 -0.75 4.76 4.83 2q8xB1 ASN 133 HB2 -0.47 0.02 -0.16 -0.04 2.88 2.22 2q8xB1 ASN 133 HB3 -0.88 -0.07 0.03 -0.04 2.79 1.83 2q8xB1 ASN 133 HD21 -1.10 0.00 -0.12 -0.04 7.03 5.77 2q8xB1 ASN 133 HD22 -3.35 -0.03 -0.12 -0.04 7.74 4.20 2q8xB1 GLU 134 H -0.31 0.71 0.36 -0.55 8.60 8.81 2q8xB1 GLU 134 HA 0.07 -0.01 0.43 -0.75 4.29 4.03 2q8xB1 GLU 134 HB2 0.61 0.07 -0.27 -0.04 2.09 2.45 2q8xB1 GLU 134 HB3 0.55 0.04 0.15 -0.04 1.99 2.69 2q8xB1 GLU 134 HG2 0.20 -0.11 0.09 -0.04 2.34 2.48 2q8xB1 GLU 134 HG3 -0.14 -0.01 -0.10 -0.04 2.34 2.05 2q8xB1 ALA 135 H 0.37 0.07 -0.12 -0.55 8.40 8.17 2q8xB1 ALA 135 HA 0.33 0.16 0.59 -0.75 4.34 4.66 2q8xB1 ALA 135 HB3 0.33 -0.00 -0.01 -0.04 1.41 1.68 2q8xB1 VAL 136 H 0.26 -0.02 -0.12 -0.55 8.24 7.81 2q8xB1 VAL 136 HA 0.07 0.17 0.65 -0.75 4.13 4.27 2q8xB1 VAL 136 HB 0.11 -0.10 0.05 -0.04 2.12 2.13 2q8xB1 VAL 136 HG13 0.04 0.10 -0.06 -0.04 0.97 1.01 2q8xB1 VAL 136 HG23 -0.00 -0.02 -0.10 -0.04 0.95 0.78 2q8xB1 ALA 137 H 0.05 0.57 0.12 -0.55 8.40 8.59 2q8xB1 ALA 137 HA 0.05 -0.02 0.36 -0.75 4.34 3.97 2q8xB1 ALA 137 HB3 0.04 0.04 -0.23 -0.04 1.41 1.22 2q8xB1 ASP 138 H 0.07 0.06 0.14 -0.55 8.40 8.12 2q8xB1 ASP 138 HA 0.09 0.08 0.55 -0.75 4.63 4.59 2q8xB1 GLU 139 H 0.06 0.12 -0.01 -0.55 8.60 8.23 2q8xB1 GLU 139 HA 0.05 0.19 0.75 -0.75 4.29 4.53 2q8xB1 GLU 139 HB2 0.05 -0.01 -0.02 -0.04 2.09 2.07 2q8xB1 GLU 139 HB3 0.04 -0.06 0.13 -0.04 1.99 2.07 2q8xB1 GLU 139 HG2 0.08 -0.16 -0.58 -0.04 2.34 1.64 2q8xB1 GLU 139 HG3 0.07 -0.00 -0.09 -0.04 2.34 2.28 2q8xB1 GLY 140 H 0.03 0.06 0.09 -0.55 8.43 8.07 2q8xB1 GLY 140 HA2 0.02 0.01 0.34 -0.51 4.01 3.87 2q8xB1 GLY 140 HA3 0.02 0.05 0.40 -0.51 4.01 3.97 2q8xB1 ASN 141 H 0.01 0.06 0.15 -0.55 8.53 8.21 2q8xB1 ASN 141 HA 0.02 0.19 0.55 -0.75 4.76 4.76 2q8xB1 ASN 141 HB2 0.01 -0.03 0.05 -0.04 2.88 2.87 2q8xB1 ASN 141 HB3 0.01 0.03 0.03 -0.04 2.79 2.82 2q8xB1 ASN 141 HD21 0.01 0.02 -0.02 -0.04 7.03 7.00 2q8xB1 ASN 141 HD22 0.01 -0.01 0.03 -0.04 7.74 7.73 2q8xB1 GLU 142 H 0.02 -0.07 -0.04 -0.55 8.60 7.96 2q8xB1 GLU 142 HA 0.01 0.01 0.45 -0.75 4.29 4.01 2q8xB1 LEU 143 H 0.02 0.06 0.19 -0.55 8.37 8.09 2q8xB1 LEU 143 HA 0.02 0.16 0.45 -0.75 4.35 4.23 2q8xB1 LEU 143 HB2 0.01 0.05 0.12 -0.04 1.64 1.78 2q8xB1 LEU 143 HB3 0.01 -0.07 0.14 -0.04 1.64 1.68 2q8xB1 LEU 143 HG -0.00 -0.05 -0.18 -0.04 1.64 1.37 2q8xB1 LEU 143 HD13 -0.01 0.05 0.06 -0.04 0.93 0.99 2q8xB1 LEU 143 HD23 -0.03 -0.01 -0.06 -0.04 0.89 0.74 2q8xB1 LEU 144 H 0.03 0.04 0.02 -0.55 8.37 7.92 2q8xB1 LEU 144 HA 0.07 0.18 0.90 -0.75 4.35 4.74 2q8xB1 LEU 144 HB2 0.08 -0.07 0.01 -0.04 1.64 1.62 2q8xB1 LEU 144 HB3 0.14 0.16 0.03 -0.04 1.64 1.92 2q8xB1 LEU 144 HG 0.04 -0.11 -0.07 -0.04 1.64 1.45 2q8xB1 LEU 144 HD13 0.12 -0.00 -0.00 -0.04 0.93 1.00 2q8xB1 LEU 144 HD23 0.05 0.02 -0.18 -0.04 0.89 0.73 2q8xB1 ARG 145 H 0.07 0.49 0.10 -0.55 8.46 8.57 2q8xB1 ARG 145 HA 0.01 0.06 0.61 -0.75 4.34 4.26 2q8xB1 ARG 145 HB2 -0.06 -0.02 0.09 -0.04 1.90 1.88 2q8xB1 ARG 145 HB3 0.01 -0.02 -0.11 -0.04 1.80 1.64 2q8xB1 ARG 145 HG2 0.05 0.11 -0.01 -0.04 1.67 1.78 2q8xB1 ARG 145 HG3 -0.07 0.03 -0.38 -0.04 1.67 1.21 2q8xB1 ARG 145 HD2 -0.67 -0.13 0.01 -0.04 3.22 2.39 2q8xB1 ARG 145 HD3 -0.41 -0.03 0.01 -0.04 3.22 2.75 2q8xB1 PRO 146 HA -0.05 0.03 0.60 -0.51 4.44 4.51 2q8xB1 PRO 146 HB2 -0.08 -0.00 -0.05 -0.04 2.28 2.10 2q8xB1 PRO 146 HB3 -0.06 0.03 0.10 -0.04 2.02 2.05 2q8xB1 PRO 146 HG2 -0.05 0.02 0.08 -0.04 2.03 2.03 2q8xB1 PRO 146 HG3 -0.03 0.04 0.08 -0.04 2.03 2.08 2q8xB1 PRO 146 HD2 -0.04 0.05 0.23 -0.04 3.68 3.88 2q8xB1 PRO 146 HD3 -0.01 0.16 0.20 -0.04 3.65 3.96 2q8xB1 SER 147 H -0.13 0.22 0.22 -0.55 8.46 8.22 2q8xB1 SER 147 HA -0.17 0.18 0.32 -0.75 4.49 4.07 2q8xB1 SER 147 HB2 0.00 -0.04 0.18 -0.04 3.95 4.05 2q8xB1 SER 147 HB3 -0.03 0.28 -0.06 -0.04 3.93 4.08 2q8xB1 LYS 148 H -0.47 0.26 0.15 -0.55 8.42 7.81 2q8xB1 LYS 148 HA -0.58 0.11 0.51 -0.75 4.32 3.62 2q8xB1 LYS 148 HB2 -2.02 0.04 0.10 -0.04 1.87 -0.05 2q8xB1 LYS 148 HB3 -1.36 0.08 0.06 -0.04 1.79 0.53 2q8xB1 LYS 148 HG2 -0.57 0.00 0.02 -0.04 1.46 0.87 2q8xB1 LYS 148 HG3 -0.54 -0.05 0.08 -0.04 1.46 0.91 2q8xB1 LYS 148 HD2 -0.68 0.00 0.03 -0.04 1.69 1.00 2q8xB1 LYS 148 HD3 -0.42 0.00 0.02 -0.04 1.68 1.24 2q8xB1 LYS 148 HE2 0.04 0.04 0.00 -0.04 2.99 3.03 2q8xB1 LYS 148 HE3 -0.12 -0.02 -0.00 -0.04 2.99 2.80 2q8xB1 TRP 149 H -0.31 0.10 -0.14 -0.55 7.97 7.07 2q8xB1 TRP 149 HA -0.03 0.14 0.34 -0.75 4.62 4.32 2q8xB1 TRP 149 HB2 -0.56 -0.08 -0.01 -0.04 3.23 2.54 2q8xB1 TRP 149 HB3 -0.40 0.05 -0.09 -0.04 3.23 2.75 2q8xB1 TRP 149 HD1 -0.00 -0.08 -0.20 -0.04 7.22 6.90 2q8xB1 TRP 149 HE1 0.08 0.42 -0.03 -0.04 10.20 10.63 2q8xB1 TRP 149 HE3 0.09 -0.04 -0.03 -0.04 7.59 7.57 2q8xB1 TRP 149 HZ2 -0.31 0.07 0.06 -0.04 7.44 7.21 2q8xB1 TRP 149 HZ3 -0.02 0.05 -0.02 -0.04 7.13 7.09 2q8xB1 TRP 149 HH2 -0.21 0.05 -0.01 -0.04 7.19 6.98 2q8xB1 ARG 150 H -0.37 0.03 -0.34 -0.55 8.46 7.23 2q8xB1 ARG 150 HA -0.33 0.12 0.34 -0.75 4.34 3.72 2q8xB1 ARG 150 HB2 -0.47 0.01 0.00 -0.04 1.90 1.41 2q8xB1 ARG 150 HB3 -0.20 -0.06 0.10 -0.04 1.80 1.60 2q8xB1 ARG 150 HG2 -0.02 0.02 -0.27 -0.04 1.67 1.37 2q8xB1 ARG 150 HG3 0.14 -0.05 -0.15 -0.04 1.67 1.57 2q8xB1 ARG 150 HD2 0.22 0.00 -0.06 -0.04 3.22 3.34 2q8xB1 ARG 150 HD3 0.03 0.15 -0.06 -0.04 3.22 3.30 2q8xB1 GLN 151 H -0.23 0.60 -0.08 -0.55 8.47 8.21 2q8xB1 GLN 151 HA -0.11 0.01 0.37 -0.75 4.36 3.87 2q8xB1 GLN 151 HB2 -0.23 -0.04 0.10 -0.04 2.15 1.94 2q8xB1 GLN 151 HB3 -0.37 0.02 0.18 -0.04 2.02 1.81 2q8xB1 GLN 151 HG2 -0.23 0.05 -0.24 -0.04 2.40 1.95 2q8xB1 GLN 151 HG3 -0.17 -0.04 0.01 -0.04 2.39 2.15 2q8xB1 GLN 151 HE21 -1.34 -0.02 -0.01 -0.04 6.97 5.56 2q8xB1 GLN 151 HE22 -0.51 0.04 -0.07 -0.04 7.69 7.10 2q8xB1 ILE 152 H -0.19 0.48 -0.18 -0.55 8.25 7.82 2q8xB1 ILE 152 HA -0.09 0.09 0.54 -0.75 4.18 3.97 2q8xB1 ILE 152 HB -0.06 0.07 0.10 -0.04 1.89 1.96 2q8xB1 ILE 152 HG12 -0.14 0.09 0.00 -0.04 1.49 1.40 2q8xB1 ILE 152 HG13 -0.40 -0.13 -0.03 -0.04 1.21 0.62 2q8xB1 ILE 152 HG23 0.04 -0.03 -0.35 -0.04 0.93 0.54 2q8xB1 ILE 152 HD13 -0.22 -0.01 0.05 -0.04 0.88 0.65 2q8xB1 ILE 153 H 0.02 0.45 -0.02 -0.55 8.25 8.15 2q8xB1 ILE 153 HA 0.09 0.01 0.67 -0.75 4.18 4.20 2q8xB1 ILE 153 HB 0.18 0.19 0.18 -0.04 1.89 2.40 2q8xB1 ILE 153 HG12 0.18 0.00 0.01 -0.04 1.49 1.65 2q8xB1 ILE 153 HG13 0.18 -0.02 -0.01 -0.04 1.21 1.32 2q8xB1 ILE 153 HG23 0.19 -0.04 -0.21 -0.04 0.93 0.83 2q8xB1 ILE 153 HD13 0.38 -0.01 -0.07 -0.04 0.88 1.14 2q8xB1 GLY 154 H 0.05 0.44 0.04 -0.55 8.43 8.41 2q8xB1 GLY 154 HA2 0.05 0.13 0.33 -0.51 4.01 4.00 2q8xB1 GLY 154 HA3 0.07 0.11 0.75 -0.51 4.01 4.43 2q8xB1 ASP 155 H 0.08 0.21 0.14 -0.55 8.40 8.28 2q8xB1 ASP 155 HA 0.27 0.08 0.21 -0.75 4.63 4.44 2q8xB1 ASP 155 HB2 0.05 0.04 0.12 -0.04 2.71 2.87 2q8xB1 ASP 155 HB3 0.05 0.03 0.12 -0.04 2.70 2.86 2q8xB1 ASP 156 H 0.09 0.13 -0.49 -0.55 8.40 7.58 2q8xB1 ASP 156 HA -0.03 0.15 0.64 -0.75 4.63 4.64 2q8xB1 ASP 156 HB2 -0.02 0.00 0.12 -0.04 2.71 2.78 2q8xB1 ASP 156 HB3 0.01 0.04 0.02 -0.04 2.70 2.73 2q8xB1 PHE 157 H 0.35 0.43 -0.51 -0.55 8.34 8.06 2q8xB1 PHE 157 HA 0.03 0.06 0.29 -0.75 4.62 4.25 2q8xB1 PHE 157 HB2 0.11 -0.01 -0.04 -0.04 3.15 3.18 2q8xB1 PHE 157 HB3 0.10 0.20 0.01 -0.04 3.06 3.33 2q8xB1 PHE 157 HD2 -0.03 0.11 -0.13 -0.04 7.28 7.19 2q8xB1 PHE 157 HE2 -0.00 0.03 -0.10 -0.04 7.38 7.27 2q8xB1 PHE 157 HZ 0.10 0.04 -0.07 -0.04 7.32 7.35 2q8xB1 MET 158 H -0.69 0.22 -0.31 -0.55 8.47 7.13 2q8xB1 MET 158 HA -0.38 0.07 0.40 -0.75 4.52 3.85 2q8xB1 MET 158 HB2 -0.30 0.05 0.02 -0.04 2.15 1.88 2q8xB1 MET 158 HB3 -0.06 0.04 -0.07 -0.04 2.03 1.89 2q8xB1 MET 158 HG2 -0.61 -0.01 -0.06 -0.04 2.63 1.91 2q8xB1 MET 158 HG3 -1.71 -0.05 -0.03 -0.04 2.56 0.73 2q8xB1 MET 158 HE3 -0.21 0.02 0.00 -0.04 2.10 1.87 2q8xB1 GLU 159 H -0.14 0.10 -0.15 -0.55 8.60 7.86 2q8xB1 GLU 159 HA -0.05 0.08 0.39 -0.75 4.29 3.96 2q8xB1 GLU 159 HB2 -0.07 0.00 0.11 -0.04 2.09 2.08 2q8xB1 GLU 159 HB3 -0.08 0.00 -0.04 -0.04 1.99 1.82 2q8xB1 GLU 159 HG2 -0.11 0.08 0.03 -0.04 2.34 2.30 2q8xB1 GLU 159 HG3 -0.11 -0.09 0.07 -0.04 2.34 2.17 2q8xB1 GLN 160 H -0.10 0.46 -0.29 -0.55 8.47 7.99 2q8xB1 GLN 160 HA -0.35 0.06 0.36 -0.75 4.36 3.67 2q8xB1 GLN 160 HB2 -0.07 0.07 0.06 -0.04 2.15 2.17 2q8xB1 GLN 160 HB3 -0.41 -0.02 -0.03 -0.04 2.02 1.52 2q8xB1 GLN 160 HG2 -0.05 0.11 -0.02 -0.04 2.40 2.40 2q8xB1 GLN 160 HG3 0.02 -0.04 -0.08 -0.04 2.39 2.25 2q8xB1 GLN 160 HE21 -0.04 0.03 -0.06 -0.04 6.97 6.86 2q8xB1 GLN 160 HE22 -0.05 -0.01 -0.08 -0.04 7.69 7.51 2q8xB1 ALA 161 H -0.15 0.46 -0.16 -0.55 8.40 8.01 2q8xB1 ALA 161 HA -0.07 0.01 0.39 -0.75 4.34 3.92 2q8xB1 ALA 161 HB3 -0.24 0.02 0.05 -0.04 1.41 1.20 2q8xB1 PHE 162 H 0.00 0.56 -0.17 -0.55 8.34 8.18 2q8xB1 PHE 162 HA -0.05 -0.00 0.47 -0.75 4.62 4.29 2q8xB1 PHE 162 HB2 -0.15 0.09 0.04 -0.04 3.15 3.09 2q8xB1 PHE 162 HB3 -0.13 0.10 -0.20 -0.04 3.06 2.79 2q8xB1 PHE 162 HD2 -0.13 0.20 -0.07 -0.04 7.28 7.24 2q8xB1 PHE 162 HE2 -0.05 -0.09 -0.24 -0.04 7.38 6.96 2q8xB1 PHE 162 HZ 0.03 -0.04 -0.31 -0.04 7.32 6.95 2q8xB1 LEU 163 H -0.06 0.48 -0.12 -0.55 8.37 8.13 2q8xB1 LEU 163 HA 0.08 0.08 0.53 -0.75 4.35 4.28 2q8xB1 LEU 163 HB2 -0.21 0.03 0.12 -0.04 1.64 1.53 2q8xB1 LEU 163 HB3 0.01 -0.04 0.02 -0.04 1.64 1.59 2q8xB1 LEU 163 HG -0.06 0.07 0.06 -0.04 1.64 1.66 2q8xB1 LEU 163 HD13 -0.08 -0.03 -0.08 -0.04 0.93 0.70 2q8xB1 LEU 163 HD23 -0.04 0.01 0.03 -0.04 0.89 0.85 2q8xB1 TYR 164 H -0.18 0.58 -0.16 -0.55 8.29 7.98 2q8xB1 TYR 164 HA 0.03 0.03 0.41 -0.75 4.56 4.28 2q8xB1 TYR 164 HB2 -0.02 0.07 0.09 -0.04 3.06 3.15 2q8xB1 TYR 164 HB3 -0.00 -0.04 0.00 -0.04 2.98 2.89 2q8xB1 TYR 164 HD2 0.03 -0.02 -0.15 -0.04 7.15 6.98 2q8xB1 TYR 164 HE2 0.06 -0.05 -0.04 -0.04 6.85 6.78 2q8xB1 ALA 165 H 0.05 0.52 -0.15 -0.55 8.40 8.27 2q8xB1 ALA 165 HA -0.04 0.01 0.45 -0.75 4.34 4.00 2q8xB1 ALA 165 HB3 -0.06 0.00 0.07 -0.04 1.41 1.37 2q8xB1 TYR 166 H 0.22 0.55 -0.15 -0.55 8.29 8.37 2q8xB1 TYR 166 HA 0.11 0.12 0.30 -0.75 4.56 4.33 2q8xB1 TYR 166 HB2 0.10 0.06 0.15 -0.04 3.06 3.33 2q8xB1 TYR 166 HB3 0.06 0.03 0.17 -0.04 2.98 3.21 2q8xB1 TYR 166 HD2 0.12 0.02 -0.01 -0.04 7.15 7.24 2q8xB1 TYR 166 HE2 0.07 0.04 0.04 -0.04 6.85 6.95 2q8xB1 GLU 167 H 0.16 0.47 -0.23 -0.55 8.60 8.45 2q8xB1 GLU 167 HA -0.09 0.01 0.36 -0.75 4.29 3.82 2q8xB1 GLU 167 HB2 0.12 0.00 0.09 -0.04 2.09 2.26 2q8xB1 GLU 167 HB3 0.12 0.00 0.14 -0.04 1.99 2.21 2q8xB1 GLU 167 HG2 0.01 0.04 -0.33 -0.04 2.34 2.02 2q8xB1 GLU 167 HG3 0.03 -0.05 0.00 -0.04 2.34 2.28 2q8xB1 ALA 168 H 0.01 0.34 -0.39 -0.55 8.40 7.81 2q8xB1 ALA 168 HA -0.04 -0.00 0.50 -0.75 4.34 4.04 2q8xB1 ALA 168 HB3 -0.06 -0.02 0.03 -0.04 1.41 1.33 2q8xB1 ASP 169 H -0.03 0.49 -0.28 -0.55 8.40 8.03 2q8xB1 ASP 169 HA -0.03 0.12 0.52 -0.75 4.63 4.49 2q8xB1 ASP 169 HB2 0.06 0.10 -0.16 -0.04 2.71 2.67 2q8xB1 ASP 169 HB3 0.10 -0.02 0.09 -0.04 2.70 2.83 2q8xB1 PRO 170 HA -0.47 0.11 0.54 -0.51 4.44 4.10 2q8xB1 PRO 170 HB2 -0.15 0.00 -0.03 -0.04 2.28 2.06 2q8xB1 PRO 170 HB3 -0.56 0.00 0.13 -0.04 2.02 1.55 2q8xB1 PRO 170 HG2 -0.19 -0.06 0.05 -0.04 2.03 1.79 2q8xB1 PRO 170 HG3 -0.49 0.14 0.07 -0.04 2.03 1.71 2q8xB1 PRO 170 HD2 -0.10 0.00 0.10 -0.04 3.68 3.64 2q8xB1 PRO 170 HD3 -0.14 0.28 -0.21 -0.04 3.65 3.53 2q8xB1 ASP 171 H -0.00 0.01 -0.52 -0.55 8.40 7.33 2q8xB1 ASP 171 HA 0.03 0.18 0.75 -0.75 4.63 4.83 2q8xB1 ASP 171 HB2 0.04 -0.03 -0.00 -0.04 2.71 2.68 2q8xB1 ASP 171 HB3 0.05 0.00 0.07 -0.04 2.70 2.78 2q8xB1 ALA 172 H 0.10 0.38 -0.14 -0.55 8.40 8.20 2q8xB1 ALA 172 HA 0.13 0.20 0.61 -0.75 4.34 4.53 2q8xB1 ALA 172 HB3 0.25 -0.01 -0.07 -0.04 1.41 1.53 2q8xB1 LEU 173 H 0.09 0.58 0.39 -0.55 8.37 8.88 2q8xB1 LEU 173 HA 0.02 0.15 0.82 -0.75 4.35 4.59 2q8xB1 LEU 173 HB2 0.12 -0.06 0.16 -0.04 1.64 1.81 2q8xB1 LEU 173 HB3 0.10 -0.06 -0.05 -0.04 1.64 1.58 2q8xB1 LEU 173 HG 0.08 0.11 0.03 -0.04 1.64 1.82 2q8xB1 LEU 173 HD13 0.19 -0.02 -0.05 -0.04 0.93 1.01 2q8xB1 LEU 173 HD23 -0.12 0.02 -0.02 -0.04 0.89 0.74 2q8xB1 LEU 174 H 0.70 0.22 0.15 -0.55 8.37 8.89 2q8xB1 LEU 174 HA 0.37 0.14 0.91 -0.75 4.35 5.02 2q8xB1 LEU 174 HB2 0.19 0.11 0.27 -0.04 1.64 2.16 2q8xB1 LEU 174 HB3 0.39 -0.09 0.11 -0.04 1.64 2.02 2q8xB1 LEU 174 HG 0.46 0.17 -0.16 -0.04 1.64 2.08 2q8xB1 LEU 174 HD13 0.29 0.05 0.01 -0.04 0.93 1.24 2q8xB1 LEU 174 HD23 0.27 -0.00 -0.29 -0.04 0.89 0.83 2q8xB1 PHE 175 H 0.42 0.65 0.45 -0.55 8.34 9.30 2q8xB1 PHE 175 HA 0.07 0.32 0.96 -0.75 4.62 5.21 2q8xB1 PHE 175 HB2 -0.02 0.01 -0.03 -0.04 3.15 3.07 2q8xB1 PHE 175 HB3 -0.07 -0.05 -0.31 -0.04 3.06 2.59 2q8xB1 PHE 175 HD2 -0.11 0.01 -0.56 -0.04 7.28 6.58 2q8xB1 PHE 175 HE2 -0.37 0.05 -0.29 -0.04 7.38 6.73 2q8xB1 PHE 175 HZ -1.07 0.07 -0.28 -0.04 7.32 5.99 2q8xB1 TYR 176 H 0.16 0.62 0.35 -0.55 8.29 8.87 2q8xB1 TYR 176 HA 0.16 0.13 0.88 -0.75 4.56 4.98 2q8xB1 TYR 176 HB2 0.04 0.02 0.13 -0.04 3.06 3.21 2q8xB1 TYR 176 HB3 -0.08 0.07 0.24 -0.04 2.98 3.17 2q8xB1 TYR 176 HD2 -0.02 0.01 -0.06 -0.04 7.15 7.03 2q8xB1 TYR 176 HE2 -0.02 -0.06 -0.11 -0.04 6.85 6.62 2q8xB1 ASN 177 H -0.57 0.56 0.32 -0.55 8.53 8.30 2q8xB1 ASN 177 HA -0.24 0.24 0.95 -0.75 4.76 4.96 2q8xB1 ASN 177 HB2 -0.15 0.01 -0.10 -0.04 2.88 2.59 2q8xB1 ASN 177 HB3 -0.29 -0.05 0.08 -0.04 2.79 2.50 2q8xB1 ASN 177 HD21 -0.41 0.01 -0.20 -0.04 7.03 6.39 2q8xB1 ASN 177 HD22 -0.26 -0.04 -0.15 -0.04 7.74 7.25 2q8xB1 ASP 178 H -0.21 0.62 0.38 -0.55 8.40 8.64 2q8xB1 ASP 178 HA -0.16 0.02 0.68 -0.75 4.63 4.43 2q8xB1 ASP 178 HB2 -0.17 0.01 -0.34 -0.04 2.71 2.16 2q8xB1 ASP 178 HB3 -0.02 0.07 -0.04 -0.04 2.70 2.67 2q8xB1 TYR 179 H -0.25 0.22 0.18 -0.55 8.29 7.89 2q8xB1 TYR 179 HA -0.04 -0.01 0.99 -0.75 4.56 4.74 2q8xB1 TYR 179 HB2 0.09 -0.04 0.15 -0.04 3.06 3.22 2q8xB1 TYR 179 HB3 0.02 0.05 0.04 -0.04 2.98 3.05 2q8xB1 TYR 179 HD2 0.05 -0.04 -0.08 -0.04 7.15 7.04 2q8xB1 TYR 179 HE2 0.15 0.03 -0.02 -0.04 6.85 6.97 2q8xB1 ASN 180 H 0.25 0.15 0.18 -0.55 8.53 8.57 2q8xB1 ASN 180 HA -0.04 0.02 0.34 -0.75 4.76 4.33 2q8xB1 ASN 180 HB2 0.08 0.21 0.02 -0.04 2.88 3.15 2q8xB1 ASN 180 HB3 0.36 -0.02 0.29 -0.04 2.79 3.37 2q8xB1 ASN 180 HD21 0.30 0.01 0.02 -0.04 7.03 7.31 2q8xB1 ASN 180 HD22 0.35 0.07 0.03 -0.04 7.74 8.15 2q8xB1 GLU 181 H 0.08 -0.02 -0.24 -0.55 8.60 7.87 2q8xB1 GLU 181 HA 0.13 0.18 0.06 -0.75 4.29 3.91 2q8xB1 GLU 181 HB2 0.18 0.13 0.01 -0.04 2.09 2.36 2q8xB1 GLU 181 HB3 0.05 0.01 -0.11 -0.04 1.99 1.90 2q8xB1 GLU 181 HG2 0.25 0.12 -0.33 -0.04 2.34 2.34 2q8xB1 GLU 181 HG3 0.13 0.03 -0.01 -0.04 2.34 2.45 2q8xB1 CYS 182 H -0.10 -0.08 -0.42 -0.55 8.50 7.36 2q8xB1 CYS 182 HA -0.02 0.31 0.82 -0.75 4.58 4.93 2q8xB1 CYS 182 HB2 -0.25 0.00 -0.09 -0.04 2.97 2.59 2q8xB1 CYS 182 HB3 -0.16 0.00 -0.18 -0.04 2.97 2.59 2q8xB1 PHE 183 H -0.09 0.28 -0.20 -0.55 8.34 7.78 2q8xB1 PHE 183 HA 0.00 0.12 0.73 -0.75 4.62 4.72 2q8xB1 PHE 183 HB2 0.05 0.18 0.22 -0.04 3.15 3.56 2q8xB1 PHE 183 HB3 0.04 -0.03 0.10 -0.04 3.06 3.12 2q8xB1 PHE 183 HD2 0.04 0.09 0.07 -0.04 7.28 7.45 2q8xB1 PHE 183 HE2 0.04 -0.02 0.02 -0.04 7.38 7.38 2q8xB1 PHE 183 HZ 0.06 -0.01 -0.06 -0.04 7.32 7.27 2q8xB1 PRO 184 HA 0.01 0.11 0.22 -0.51 4.44 4.28 2q8xB1 PRO 184 HB2 0.02 -0.02 0.09 -0.04 2.28 2.34 2q8xB1 PRO 184 HB3 -0.00 0.09 0.06 -0.04 2.02 2.12 2q8xB1 PRO 184 HG2 0.03 0.03 0.11 -0.04 2.03 2.16 2q8xB1 PRO 184 HG3 0.02 0.10 0.12 -0.04 2.03 2.23 2q8xB1 PRO 184 HD2 0.11 0.05 0.21 -0.04 3.68 4.02 2q8xB1 PRO 184 HD3 0.19 0.17 0.35 -0.04 3.65 4.33 2q8xB1 GLU 185 H 0.07 0.09 -0.14 -0.55 8.60 8.07 2q8xB1 GLU 185 HA 0.03 0.09 0.38 -0.75 4.29 4.04 2q8xB1 GLU 185 HB2 0.03 -0.01 0.07 -0.04 2.09 2.13 2q8xB1 GLU 185 HB3 0.05 -0.04 0.06 -0.04 1.99 2.03 2q8xB1 GLU 185 HG2 0.05 0.09 -0.36 -0.04 2.34 2.07 2q8xB1 GLU 185 HG3 0.03 -0.01 -0.03 -0.04 2.34 2.30 2q8xB1 LYS 186 H 0.13 0.07 -0.15 -0.55 8.42 7.91 2q8xB1 LYS 186 HA 0.08 0.12 0.43 -0.75 4.32 4.20 2q8xB1 LYS 186 HB2 0.14 -0.05 0.12 -0.04 1.87 2.04 2q8xB1 LYS 186 HB3 0.14 0.17 0.07 -0.04 1.79 2.12 2q8xB1 LYS 186 HG2 0.06 -0.12 -0.04 -0.04 1.46 1.32 2q8xB1 LYS 186 HG3 0.05 0.19 0.01 -0.04 1.46 1.67 2q8xB1 LYS 186 HD2 0.03 -0.08 0.04 -0.04 1.69 1.64 2q8xB1 LYS 186 HD3 -0.03 0.06 -0.13 -0.04 1.68 1.54 2q8xB1 LYS 186 HE2 -0.08 -0.14 -0.09 -0.04 2.99 2.64 2q8xB1 LYS 186 HE3 -0.06 0.20 -0.24 -0.04 2.99 2.85 2q8xB1 ARG 187 H 0.10 0.70 -0.20 -0.55 8.46 8.51 2q8xB1 ARG 187 HA 0.23 0.04 0.39 -0.75 4.34 4.24 2q8xB1 ARG 187 HB2 0.01 0.03 -0.15 -0.04 1.90 1.76 2q8xB1 ARG 187 HB3 -0.00 0.04 -0.05 -0.04 1.80 1.75 2q8xB1 ARG 187 HG2 -0.15 -0.04 -0.28 -0.04 1.67 1.15 2q8xB1 ARG 187 HG3 -0.47 0.03 0.03 -0.04 1.67 1.23 2q8xB1 ARG 187 HD2 -0.31 0.02 -0.14 -0.04 3.22 2.75 2q8xB1 ARG 187 HD3 -0.15 -0.02 -0.13 -0.04 3.22 2.88 2q8xB1 GLU 188 H 0.04 0.56 -0.25 -0.55 8.60 8.41 2q8xB1 GLU 188 HA 0.05 0.02 0.39 -0.75 4.29 4.01 2q8xB1 GLU 188 HB2 0.02 0.11 0.15 -0.04 2.09 2.33 2q8xB1 GLU 188 HB3 0.02 -0.05 0.04 -0.04 1.99 1.96 2q8xB1 GLU 188 HG2 -0.04 0.11 0.04 -0.04 2.34 2.41 2q8xB1 GLU 188 HG3 -0.04 -0.05 -0.00 -0.04 2.34 2.20 2q8xB1 LYS 189 H 0.07 0.40 -0.24 -0.55 8.42 8.10 2q8xB1 LYS 189 HA 0.05 0.02 0.51 -0.75 4.32 4.14 2q8xB1 LYS 189 HB2 0.05 0.10 0.13 -0.04 1.87 2.12 2q8xB1 LYS 189 HB3 0.02 -0.07 0.06 -0.04 1.79 1.76 2q8xB1 LYS 189 HG2 0.03 -0.07 0.00 -0.04 1.46 1.38 2q8xB1 LYS 189 HG3 0.04 0.19 0.07 -0.04 1.46 1.72 2q8xB1 LYS 189 HD2 0.04 0.02 -0.06 -0.04 1.69 1.65 2q8xB1 LYS 189 HD3 0.03 0.03 0.10 -0.04 1.68 1.80 2q8xB1 LYS 189 HE2 0.03 0.04 -0.41 -0.04 2.99 2.60 2q8xB1 LYS 189 HE3 0.03 -0.11 -0.14 -0.04 2.99 2.73 2q8xB1 ILE 190 H 0.13 0.55 -0.15 -0.55 8.25 8.23 2q8xB1 ILE 190 HA -0.10 -0.04 0.38 -0.75 4.18 3.67 2q8xB1 ILE 190 HB 0.27 0.13 0.15 -0.04 1.89 2.40 2q8xB1 ILE 190 HG12 0.16 -0.13 -0.03 -0.04 1.49 1.46 2q8xB1 ILE 190 HG13 0.10 0.15 0.02 -0.04 1.21 1.43 2q8xB1 ILE 190 HG23 -0.10 -0.02 -0.10 -0.04 0.93 0.67 2q8xB1 ILE 190 HD13 0.12 -0.00 -0.13 -0.04 0.88 0.83 2q8xB1 PHE 191 H 0.33 0.67 -0.08 -0.55 8.34 8.70 2q8xB1 PHE 191 HA 0.11 0.03 0.39 -0.75 4.62 4.40 2q8xB1 PHE 191 HB2 0.09 0.02 0.05 -0.04 3.15 3.26 2q8xB1 PHE 191 HB3 0.03 0.08 0.14 -0.04 3.06 3.26 2q8xB1 PHE 191 HD2 0.03 0.01 -0.19 -0.04 7.28 7.09 2q8xB1 PHE 191 HE2 -0.01 0.09 -0.04 -0.04 7.38 7.38 2q8xB1 PHE 191 HZ -0.01 0.03 -0.05 -0.04 7.32 7.24 2q8xB1 ALA 192 H 0.16 0.61 -0.18 -0.55 8.40 8.44 2q8xB1 ALA 192 HA -0.01 0.01 0.35 -0.75 4.34 3.94 2q8xB1 ALA 192 HB3 0.05 0.01 0.12 -0.04 1.41 1.55 2q8xB1 LEU 193 H -0.09 0.66 -0.18 -0.55 8.37 8.21 2q8xB1 LEU 193 HA -0.15 -0.02 0.47 -0.75 4.35 3.90 2q8xB1 LEU 193 HB2 -0.17 -0.01 0.09 -0.04 1.64 1.51 2q8xB1 LEU 193 HB3 -0.30 0.13 0.18 -0.04 1.64 1.61 2q8xB1 LEU 193 HG -0.38 0.02 -0.35 -0.04 1.64 0.89 2q8xB1 LEU 193 HD13 -0.18 -0.03 0.01 -0.04 0.93 0.69 2q8xB1 LEU 193 HD23 -0.54 -0.03 -0.08 -0.04 0.89 0.21 2q8xB1 VAL 194 H -0.25 0.67 -0.04 -0.55 8.24 8.07 2q8xB1 VAL 194 HA -0.32 -0.03 0.48 -0.75 4.13 3.51 2q8xB1 VAL 194 HB -0.25 0.10 0.13 -0.04 2.12 2.06 2q8xB1 VAL 194 HG13 -0.25 0.00 -0.10 -0.04 0.97 0.58 2q8xB1 VAL 194 HG23 -0.30 -0.01 0.04 -0.04 0.95 0.64 2q8xB1 LYS 195 H -0.35 0.64 -0.16 -0.55 8.42 8.00 2q8xB1 LYS 195 HA -0.31 0.07 0.39 -0.75 4.32 3.72 2q8xB1 LYS 195 HB2 -0.73 0.02 0.09 -0.04 1.87 1.20 2q8xB1 LYS 195 HB3 -0.35 0.07 0.16 -0.04 1.79 1.62 2q8xB1 LYS 195 HG2 -0.15 -0.02 -0.39 -0.04 1.46 0.86 2q8xB1 LYS 195 HG3 -0.19 0.01 0.01 -0.04 1.46 1.24 2q8xB1 LYS 195 HD2 -0.10 0.02 -0.03 -0.04 1.69 1.53 2q8xB1 LYS 195 HD3 -0.04 -0.04 -0.04 -0.04 1.68 1.52 2q8xB1 LYS 195 HE2 0.04 -0.03 -0.03 -0.04 2.99 2.93 2q8xB1 LYS 195 HE3 -0.03 -0.03 -0.05 -0.04 2.99 2.84 2q8xB1 SER 196 H -0.19 0.52 -0.18 -0.55 8.46 8.07 2q8xB1 SER 196 HA -0.12 0.00 0.42 -0.75 4.49 4.04 2q8xB1 SER 196 HB2 -0.10 0.02 0.15 -0.04 3.95 3.97 2q8xB1 SER 196 HB3 -0.15 0.16 0.21 -0.04 3.93 4.12 2q8xB1 LEU 197 H -0.22 0.49 -0.14 -0.55 8.37 7.96 2q8xB1 LEU 197 HA -0.19 -0.03 0.46 -0.75 4.35 3.84 2q8xB1 LEU 197 HB2 -0.33 0.14 0.16 -0.04 1.64 1.56 2q8xB1 LEU 197 HB3 -0.35 -0.05 -0.01 -0.04 1.64 1.18 2q8xB1 LEU 197 HG -0.23 0.18 0.08 -0.04 1.64 1.63 2q8xB1 LEU 197 HD13 -0.33 -0.03 -0.09 -0.04 0.93 0.43 2q8xB1 LEU 197 HD23 -0.18 -0.04 -0.05 -0.04 0.89 0.58 2q8xB1 ARG 198 H -0.24 0.63 -0.08 -0.55 8.46 8.22 2q8xB1 ARG 198 HA -0.22 0.12 0.46 -0.75 4.34 3.95 2q8xB1 ARG 198 HB2 -0.19 0.04 0.22 -0.04 1.90 1.94 2q8xB1 ARG 198 HB3 -0.16 0.00 0.06 -0.04 1.80 1.66 2q8xB1 ARG 198 HG2 -0.28 -0.07 0.12 -0.04 1.67 1.40 2q8xB1 ARG 198 HG3 -0.23 -0.08 -0.04 -0.04 1.67 1.28 2q8xB1 ARG 198 HD2 -0.23 0.06 0.10 -0.04 3.22 3.11 2q8xB1 ARG 198 HD3 -0.24 -0.06 -0.04 -0.04 3.22 2.83 2q8xB1 ASP 199 H -0.15 0.64 -0.04 -0.55 8.40 8.31 2q8xB1 ASP 199 HA -0.09 0.05 0.45 -0.75 4.63 4.28 2q8xB1 ASP 199 HB2 -0.10 0.04 0.11 -0.04 2.71 2.72 2q8xB1 ASP 199 HB3 -0.07 -0.08 0.08 -0.04 2.70 2.59 2q8xB1 LYS 200 H -0.13 0.35 -0.48 -0.55 8.42 7.61 2q8xB1 LYS 200 HA -0.08 0.03 0.65 -0.75 4.32 4.18 2q8xB1 LYS 200 HB2 -0.12 0.16 0.19 -0.04 1.87 2.05 2q8xB1 LYS 200 HB3 -0.10 -0.10 0.08 -0.04 1.79 1.64 2q8xB1 LYS 200 HG2 -0.07 -0.06 0.07 -0.04 1.46 1.36 2q8xB1 LYS 200 HG3 -0.08 0.06 0.04 -0.04 1.46 1.43 2q8xB1 LYS 200 HD2 -0.10 -0.02 0.02 -0.04 1.69 1.55 2q8xB1 LYS 200 HD3 -0.07 -0.09 0.01 -0.04 1.68 1.49 2q8xB1 LYS 200 HE2 -0.08 0.11 -0.04 -0.04 2.99 2.93 2q8xB1 LYS 200 HE3 -0.10 -0.07 -0.14 -0.04 2.99 2.64 2q8xB1 GLY 201 H -0.12 0.59 -0.37 -0.55 8.43 7.98 2q8xB1 GLY 201 HA2 -0.12 0.05 0.30 -0.51 4.01 3.73 2q8xB1 GLY 201 HA3 -0.10 0.02 0.58 -0.51 4.01 4.00 2q8xB1 ILE 202 H -0.18 0.43 -0.06 -0.55 8.25 7.89 2q8xB1 ILE 202 HA -0.18 0.09 0.45 -0.75 4.18 3.78 2q8xB1 ILE 202 HB -0.28 0.01 0.01 -0.04 1.89 1.59 2q8xB1 ILE 202 HG12 -0.15 0.09 -0.03 -0.04 1.49 1.37 2q8xB1 ILE 202 HG13 -0.16 -0.16 0.03 -0.04 1.21 0.88 2q8xB1 ILE 202 HG23 -0.28 -0.04 -0.21 -0.04 0.93 0.36 2q8xB1 ILE 202 HD13 -0.11 0.02 -0.06 -0.04 0.88 0.69 2q8xB1 PRO 203 HA -0.40 0.18 0.44 -0.51 4.44 4.15 2q8xB1 PRO 203 HB2 -0.20 0.01 0.20 -0.04 2.28 2.25 2q8xB1 PRO 203 HB3 -0.66 0.07 0.11 -0.04 2.02 1.50 2q8xB1 PRO 203 HG2 -0.03 -0.00 -0.13 -0.04 2.03 1.83 2q8xB1 PRO 203 HG3 -0.33 0.03 0.05 -0.04 2.03 1.75 2q8xB1 PRO 203 HD2 -0.15 -0.03 0.09 -0.04 3.68 3.56 2q8xB1 PRO 203 HD3 -0.25 0.25 0.19 -0.04 3.65 3.80 2q8xB1 ILE 204 H -0.51 0.64 -0.02 -0.55 8.25 7.81 2q8xB1 ILE 204 HA -0.59 0.11 0.91 -0.75 4.18 3.86 2q8xB1 ILE 204 HB -1.57 -0.09 -0.08 -0.04 1.89 0.10 2q8xB1 ILE 204 HG12 -0.40 0.05 -0.24 -0.04 1.49 0.85 2q8xB1 ILE 204 HG13 -0.41 0.02 0.03 -0.04 1.21 0.82 2q8xB1 ILE 204 HG23 -0.50 0.04 -0.03 -0.04 0.93 0.40 2q8xB1 ILE 204 HD13 -0.43 -0.03 -0.01 -0.04 0.88 0.37 2q8xB1 HIS 205 H -0.33 0.55 0.34 -0.55 8.41 8.43 2q8xB1 HIS 205 HA -0.19 0.24 0.79 -0.75 4.63 4.71 2q8xB1 HIS 205 HB2 -0.24 -0.10 0.07 -0.04 3.26 2.95 2q8xB1 HIS 205 HB3 -0.13 0.04 0.12 -0.04 3.20 3.18 2q8xB1 HIS 205 HD2 -0.08 0.05 -0.10 -0.04 6.97 6.79 2q8xB1 HIS 205 HE1 0.19 0.08 0.03 -0.04 7.75 8.00 2q8xB1 GLY 206 H -0.46 0.26 0.27 -0.55 8.43 7.95 2q8xB1 GLY 206 HA2 -0.51 0.37 0.97 -0.51 4.01 4.33 2q8xB1 GLY 206 HA3 -1.94 -0.06 0.08 -0.51 4.01 1.58 2q8xB1 ILE 207 H -0.16 0.75 0.33 -0.55 8.25 8.61 2q8xB1 ILE 207 HA -0.02 0.18 0.97 -0.75 4.18 4.56 2q8xB1 ILE 207 HB -0.15 0.06 0.11 -0.04 1.89 1.87 2q8xB1 ILE 207 HG12 -0.13 -0.04 0.07 -0.04 1.49 1.35 2q8xB1 ILE 207 HG13 -0.17 0.03 -0.19 -0.04 1.21 0.84 2q8xB1 ILE 207 HG23 -0.44 -0.03 -0.18 -0.04 0.93 0.23 2q8xB1 ILE 207 HD13 -0.29 0.00 -0.05 -0.04 0.88 0.50 2q8xB1 GLY 208 H 0.06 0.70 0.29 -0.55 8.43 8.93 2q8xB1 GLY 208 HA2 0.00 0.27 0.80 -0.51 4.01 4.57 2q8xB1 GLY 208 HA3 -0.06 -0.09 0.27 -0.51 4.01 3.62 2q8xB1 MET 209 H -0.11 0.83 0.30 -0.55 8.47 8.95 2q8xB1 MET 209 HA -0.09 0.11 0.83 -0.75 4.52 4.62 2q8xB1 MET 209 HB2 -0.12 0.09 0.21 -0.04 2.15 2.29 2q8xB1 MET 209 HB3 0.00 -0.12 0.03 -0.04 2.03 1.90 2q8xB1 MET 209 HG2 0.09 -0.02 -0.09 -0.04 2.63 2.56 2q8xB1 MET 209 HG3 -0.03 0.08 -0.17 -0.04 2.56 2.39 2q8xB1 MET 209 HE3 0.24 -0.02 -0.11 -0.04 2.10 2.17 2q8xB1 GLN 210 H -0.17 0.69 0.33 -0.55 8.47 8.77 2q8xB1 GLN 210 HA -0.45 -0.01 0.20 -0.75 4.36 3.34 2q8xB1 GLN 210 HB2 -0.13 -0.12 0.12 -0.04 2.15 1.97 2q8xB1 GLN 210 HB3 -0.54 0.05 -0.09 -0.04 2.02 1.40 2q8xB1 GLN 210 HG2 -0.48 0.05 -0.17 -0.04 2.40 1.76 2q8xB1 GLN 210 HG3 -0.25 0.06 -0.21 -0.04 2.39 1.95 2q8xB1 GLN 210 HE21 -0.09 0.03 -0.14 -0.04 6.97 6.72 2q8xB1 GLN 210 HE22 -0.24 0.01 -0.32 -0.04 7.69 7.10 2q8xB1 ALA 211 H -0.33 -0.02 -0.11 -0.55 8.40 7.40 2q8xB1 ALA 211 HA -1.62 -0.03 0.19 -0.75 4.34 2.14 2q8xB1 ALA 211 HB3 -1.46 0.07 -0.04 -0.04 1.41 -0.06 2q8xB1 HIS 212 H -0.27 -0.10 -0.16 -0.55 8.41 7.34 2q8xB1 HIS 212 HA 0.02 0.21 0.78 -0.75 4.63 4.88 2q8xB1 HIS 212 HB2 0.10 -0.17 0.19 -0.04 3.26 3.34 2q8xB1 HIS 212 HB3 0.28 0.05 0.08 -0.04 3.20 3.57 2q8xB1 HIS 212 HD2 -0.24 -0.14 -0.04 -0.04 6.97 6.51 2q8xB1 HIS 212 HE1 -0.46 -0.03 -0.00 -0.04 7.75 7.22 2q8xB1 TRP 213 H 0.16 0.68 0.25 -0.55 7.97 8.51 2q8xB1 TRP 213 HA 0.05 0.08 0.88 -0.75 4.62 4.88 2q8xB1 TRP 213 HB2 -0.03 0.15 0.10 -0.04 3.23 3.41 2q8xB1 TRP 213 HB3 -0.03 0.16 0.08 -0.04 3.23 3.40 2q8xB1 TRP 213 HD1 -0.05 0.11 -0.36 -0.04 7.22 6.88 2q8xB1 TRP 213 HE1 -0.12 -0.20 -0.05 -0.04 10.20 9.79 2q8xB1 TRP 213 HE3 -0.13 0.07 -0.08 -0.04 7.59 7.41 2q8xB1 TRP 213 HZ2 -0.04 -0.05 -0.07 -0.04 7.44 7.24 2q8xB1 TRP 213 HZ3 -0.22 0.05 -0.07 -0.04 7.13 6.85 2q8xB1 TRP 213 HH2 0.16 0.06 -0.07 -0.04 7.19 7.30 2q8xB1 SER 214 H 0.20 0.55 0.32 -0.55 8.46 8.99 2q8xB1 SER 214 HA 0.16 0.26 0.99 -0.75 4.49 5.15 2q8xB1 SER 214 HB2 0.14 0.02 0.06 -0.04 3.95 4.13 2q8xB1 SER 214 HB3 0.19 0.03 0.09 -0.04 3.93 4.20 2q8xB1 LEU 215 H 0.07 0.18 0.04 -0.55 8.37 8.12 2q8xB1 LEU 215 HA 0.02 0.15 0.39 -0.75 4.35 4.15 2q8xB1 LEU 215 HB2 0.04 -0.09 0.01 -0.04 1.64 1.55 2q8xB1 LEU 215 HB3 0.02 0.01 -0.04 -0.04 1.64 1.59 2q8xB1 LEU 215 HG 0.04 0.21 -0.01 -0.04 1.64 1.84 2q8xB1 LEU 215 HD13 0.01 -0.02 -0.00 -0.04 0.93 0.87 2q8xB1 LEU 215 HD23 0.04 0.01 -0.17 -0.04 0.89 0.73 2q8xB1 THR 216 H 0.05 -0.13 -0.26 -0.55 8.28 7.39 2q8xB1 THR 216 HA -0.02 0.38 1.10 -0.75 4.39 5.10 2q8xB1 THR 216 HB 0.01 -0.00 0.04 -0.04 4.32 4.33 2q8xB1 THR 216 HG23 0.02 0.01 -0.20 -0.04 1.22 1.00 2q8xB1 ARG 217 H 0.04 -0.01 -0.02 -0.55 8.46 7.92 2q8xB1 ARG 217 HA -0.00 0.15 0.82 -0.75 4.34 4.55 2q8xB1 ARG 217 HB2 0.20 -0.07 0.07 -0.04 1.90 2.06 2q8xB1 ARG 217 HB3 0.37 0.02 -0.02 -0.04 1.80 2.13 2q8xB1 ARG 217 HG2 0.12 0.05 -0.08 -0.04 1.67 1.72 2q8xB1 ARG 217 HG3 0.08 -0.06 -0.47 -0.04 1.67 1.18 2q8xB1 ARG 217 HD2 0.10 0.03 -0.05 -0.04 3.22 3.26 2q8xB1 ARG 217 HD3 0.16 -0.09 0.01 -0.04 3.22 3.26 2q8xB1 PRO 218 HA 0.01 0.02 0.36 -0.51 4.44 4.31 2q8xB1 PRO 218 HB2 -0.34 0.09 -0.06 -0.04 2.28 1.93 2q8xB1 PRO 218 HB3 -0.52 -0.04 -0.05 -0.04 2.02 1.37 2q8xB1 PRO 218 HG2 -1.19 0.13 -0.11 -0.04 2.03 0.82 2q8xB1 PRO 218 HG3 -0.84 -0.05 -0.04 -0.04 2.03 1.06 2q8xB1 PRO 218 HD2 -1.52 0.19 0.44 -0.04 3.68 2.75 2q8xB1 PRO 218 HD3 -0.61 -0.01 0.10 -0.04 3.65 3.09 2q8xB1 SER 219 H -0.07 0.04 0.17 -0.55 8.46 8.05 2q8xB1 SER 219 HA -0.12 0.31 0.60 -0.75 4.49 4.52 2q8xB1 SER 219 HB2 -0.06 0.03 0.19 -0.04 3.95 4.07 2q8xB1 SER 219 HB3 -0.04 0.11 0.19 -0.04 3.93 4.14 2q8xB1 LEU 220 H -0.11 0.23 0.16 -0.55 8.37 8.10 2q8xB1 LEU 220 HA -0.19 0.14 0.48 -0.75 4.35 4.02 2q8xB1 LEU 220 HB2 -0.06 -0.04 0.11 -0.04 1.64 1.60 2q8xB1 LEU 220 HB3 -0.06 0.08 -0.00 -0.04 1.64 1.62 2q8xB1 LEU 220 HG -0.11 -0.02 0.07 -0.04 1.64 1.54 2q8xB1 LEU 220 HD13 -0.03 0.02 0.01 -0.04 0.93 0.89 2q8xB1 LEU 220 HD23 -0.14 0.03 -0.10 -0.04 0.89 0.64 2q8xB1 ASP 221 H -0.07 0.08 -0.13 -0.55 8.40 7.74 2q8xB1 ASP 221 HA -0.04 0.16 0.46 -0.75 4.63 4.44 2q8xB1 ASP 221 HB2 -0.04 -0.07 0.07 -0.04 2.71 2.63 2q8xB1 ASP 221 HB3 -0.04 0.07 -0.01 -0.04 2.70 2.68 2q8xB1 GLU 222 H -0.09 -0.02 -0.24 -0.55 8.60 7.71 2q8xB1 GLU 222 HA -0.07 0.08 0.49 -0.75 4.29 4.04 2q8xB1 GLU 222 HB2 -0.13 -0.00 0.13 -0.04 2.09 2.04 2q8xB1 GLU 222 HB3 -0.10 0.16 0.01 -0.04 1.99 2.02 2q8xB1 GLU 222 HG2 0.01 0.10 0.12 -0.04 2.34 2.53 2q8xB1 GLU 222 HG3 -0.02 -0.07 0.09 -0.04 2.34 2.30 2q8xB1 ILE 223 H -0.21 0.52 -0.22 -0.55 8.25 7.79 2q8xB1 ILE 223 HA -0.14 -0.03 0.41 -0.75 4.18 3.67 2q8xB1 ILE 223 HB -0.20 0.10 0.10 -0.04 1.89 1.85 2q8xB1 ILE 223 HG12 -0.85 -0.11 -0.09 -0.04 1.49 0.40 2q8xB1 ILE 223 HG13 -0.52 0.10 -0.15 -0.04 1.21 0.59 2q8xB1 ILE 223 HG23 0.06 0.00 -0.14 -0.04 0.93 0.81 2q8xB1 ILE 223 HD13 -0.86 0.01 -0.17 -0.04 0.88 -0.18 2q8xB1 ARG 224 H -0.11 0.60 -0.06 -0.55 8.46 8.35 2q8xB1 ARG 224 HA -0.26 0.06 0.44 -0.75 4.34 3.83 2q8xB1 ARG 224 HB2 -0.01 0.00 0.11 -0.04 1.90 1.96 2q8xB1 ARG 224 HB3 -0.05 0.00 0.15 -0.04 1.80 1.87 2q8xB1 ARG 224 HG2 -0.00 0.00 -0.16 -0.04 1.67 1.46 2q8xB1 ARG 224 HG3 0.08 0.03 0.02 -0.04 1.67 1.77 2q8xB1 ARG 224 HD2 0.04 0.00 -0.02 -0.04 3.22 3.20 2q8xB1 ARG 224 HD3 0.13 0.01 -0.03 -0.04 3.22 3.29 2q8xB1 ALA 225 H -0.10 0.53 -0.14 -0.55 8.40 8.14 2q8xB1 ALA 225 HA -0.10 0.04 0.39 -0.75 4.34 3.91 2q8xB1 ALA 225 HB3 -0.10 0.00 0.08 -0.04 1.41 1.35 2q8xB1 ALA 226 H -0.15 0.47 -0.24 -0.55 8.40 7.93 2q8xB1 ALA 226 HA -0.43 0.01 0.47 -0.75 4.34 3.64 2q8xB1 ALA 226 HB3 -0.14 0.03 0.10 -0.04 1.41 1.36 2q8xB1 ILE 227 H -0.15 0.59 -0.05 -0.55 8.25 8.09 2q8xB1 ILE 227 HA 0.02 -0.01 0.41 -0.75 4.18 3.85 2q8xB1 ILE 227 HB -0.41 0.07 0.16 -0.04 1.89 1.67 2q8xB1 ILE 227 HG12 0.01 -0.04 -0.03 -0.04 1.49 1.39 2q8xB1 ILE 227 HG13 -0.01 0.07 0.04 -0.04 1.21 1.27 2q8xB1 ILE 227 HG23 -0.29 0.01 -0.13 -0.04 0.93 0.48 2q8xB1 ILE 227 HD13 0.03 -0.02 -0.14 -0.04 0.88 0.71 2q8xB1 GLU 228 H -0.20 0.58 -0.18 -0.55 8.60 8.25 2q8xB1 GLU 228 HA -0.01 0.05 0.42 -0.75 4.29 3.99 2q8xB1 GLU 228 HB2 -0.08 0.06 0.11 -0.04 2.09 2.14 2q8xB1 GLU 228 HB3 -0.01 -0.04 0.00 -0.04 1.99 1.90 2q8xB1 GLU 228 HG2 -0.02 -0.03 0.01 -0.04 2.34 2.26 2q8xB1 GLU 228 HG3 -0.13 0.36 0.07 -0.04 2.34 2.60 2q8xB1 ARG 229 H -0.18 0.53 -0.14 -0.55 8.46 8.12 2q8xB1 ARG 229 HA -0.11 0.01 0.36 -0.75 4.34 3.85 2q8xB1 ARG 229 HB2 -0.26 0.06 0.12 -0.04 1.90 1.78 2q8xB1 ARG 229 HB3 -0.43 0.01 0.18 -0.04 1.80 1.52 2q8xB1 ARG 229 HG2 -0.36 -0.07 -0.08 -0.04 1.67 1.13 2q8xB1 ARG 229 HG3 -0.22 -0.00 -0.15 -0.04 1.67 1.26 2q8xB1 ARG 229 HD2 -0.82 0.03 0.02 -0.04 3.22 2.42 2q8xB1 ARG 229 HD3 -0.38 -0.00 0.00 -0.04 3.22 2.80 2q8xB1 TYR 230 H -0.18 0.65 -0.06 -0.55 8.29 8.15 2q8xB1 TYR 230 HA 0.16 -0.00 0.45 -0.75 4.56 4.42 2q8xB1 TYR 230 HB2 0.03 0.11 0.11 -0.04 3.06 3.26 2q8xB1 TYR 230 HB3 0.03 -0.04 -0.02 -0.04 2.98 2.91 2q8xB1 TYR 230 HD2 0.09 0.00 -0.11 -0.04 7.15 7.09 2q8xB1 TYR 230 HE2 0.07 -0.07 -0.05 -0.04 6.85 6.76 2q8xB1 ALA 231 H 0.12 0.62 -0.12 -0.55 8.40 8.47 2q8xB1 ALA 231 HA 0.09 0.09 0.38 -0.75 4.34 4.15 2q8xB1 ALA 231 HB3 0.09 0.01 0.10 -0.04 1.41 1.56 2q8xB1 SER 232 H 0.11 0.41 -0.41 -0.55 8.46 8.03 2q8xB1 SER 232 HA 0.07 0.01 0.32 -0.75 4.49 4.13 2q8xB1 SER 232 HB2 0.09 -0.10 0.12 -0.04 3.95 4.02 2q8xB1 SER 232 HB3 0.07 0.06 0.13 -0.04 3.93 4.14 2q8xB1 LEU 233 H 0.12 0.49 -0.52 -0.55 8.37 7.92 2q8xB1 LEU 233 HA -0.03 0.04 0.63 -0.75 4.35 4.23 2q8xB1 LEU 233 HB2 -0.02 0.21 0.13 -0.04 1.64 1.92 2q8xB1 LEU 233 HB3 -0.13 -0.05 0.03 -0.04 1.64 1.44 2q8xB1 LEU 233 HG -0.03 0.09 0.04 -0.04 1.64 1.70 2q8xB1 LEU 233 HD13 -0.27 -0.04 0.01 -0.04 0.93 0.60 2q8xB1 LEU 233 HD23 -0.59 -0.01 0.01 -0.04 0.89 0.27 2q8xB1 GLY 234 H 0.03 0.72 -0.12 -0.55 8.43 8.52 2q8xB1 GLY 234 HA2 0.01 0.01 0.34 -0.51 4.01 3.86 2q8xB1 GLY 234 HA3 -0.01 0.09 0.73 -0.51 4.01 4.31 2q8xB1 VAL 235 H -0.02 0.02 -0.20 -0.55 8.24 7.48 2q8xB1 VAL 235 HA -0.07 0.23 0.69 -0.75 4.13 4.23 2q8xB1 VAL 235 HB -0.18 0.02 -0.05 -0.04 2.12 1.88 2q8xB1 VAL 235 HG13 -0.16 -0.00 -0.25 -0.04 0.97 0.52 2q8xB1 VAL 235 HG23 -0.05 -0.01 -0.19 -0.04 0.95 0.65 2q8xB1 VAL 236 H -0.12 0.60 0.42 -0.55 8.24 8.59 2q8xB1 VAL 236 HA 0.04 0.18 0.78 -0.75 4.13 4.38 2q8xB1 VAL 236 HB -0.21 -0.12 0.04 -0.04 2.12 1.79 2q8xB1 VAL 236 HG13 0.21 -0.02 -0.18 -0.04 0.97 0.94 2q8xB1 VAL 236 HG23 0.03 0.04 0.06 -0.04 0.95 1.03 2q8xB1 LEU 237 H 0.12 0.46 0.32 -0.55 8.37 8.72 2q8xB1 LEU 237 HA 0.09 0.23 1.12 -0.75 4.35 5.04 2q8xB1 LEU 237 HB2 0.08 0.32 0.20 -0.04 1.64 2.19 2q8xB1 LEU 237 HB3 0.03 -0.13 -0.09 -0.04 1.64 1.41 2q8xB1 LEU 237 HG 0.08 0.13 -0.16 -0.04 1.64 1.65 2q8xB1 LEU 237 HD13 0.09 -0.02 -0.04 -0.04 0.93 0.92 2q8xB1 LEU 237 HD23 0.06 -0.03 -0.02 -0.04 0.89 0.87 2q8xB1 HIS 238 H 0.21 0.53 0.31 -0.55 8.41 8.92 2q8xB1 HIS 238 HA -0.10 0.24 1.03 -0.75 4.63 5.05 2q8xB1 HIS 238 HB2 -0.26 -0.11 -0.05 -0.04 3.26 2.80 2q8xB1 HIS 238 HB3 -0.25 0.04 -0.27 -0.04 3.20 2.68 2q8xB1 HIS 238 HD2 0.13 0.16 -0.42 -0.04 6.97 6.80 2q8xB1 HIS 238 HE1 -0.27 0.00 -0.19 -0.04 7.75 7.25 2q8xB1 ILE 239 H -0.32 0.64 0.29 -0.55 8.25 8.32 2q8xB1 ILE 239 HA -0.33 0.17 0.81 -0.75 4.18 4.07 2q8xB1 ILE 239 HB -0.62 -0.03 0.32 -0.04 1.89 1.51 2q8xB1 ILE 239 HG12 -0.85 0.10 0.02 -0.04 1.49 0.72 2q8xB1 ILE 239 HG13 -1.79 0.01 -0.01 -0.04 1.21 -0.62 2q8xB1 ILE 239 HG23 -0.54 -0.01 -0.05 -0.04 0.93 0.29 2q8xB1 ILE 239 HD13 -0.33 -0.01 -0.08 -0.04 0.88 0.41 2q8xB1 THR 240 H -0.33 0.46 0.01 -0.55 8.28 7.87 2q8xB1 THR 240 HA -0.21 0.17 0.49 -0.75 4.39 4.08 2q8xB1 THR 240 HB -0.32 -0.01 -0.19 -0.04 4.32 3.76 2q8xB1 THR 240 HG23 -0.23 0.04 -0.30 -0.04 1.22 0.69 2q8xB1 GLU 241 H -0.46 0.33 0.05 -0.55 8.60 7.97 2q8xB1 GLU 241 HA 0.05 0.14 0.62 -0.75 4.29 4.34 2q8xB1 GLU 241 HB2 -1.14 -0.07 0.01 -0.04 2.09 0.85 2q8xB1 GLU 241 HB3 -1.24 -0.06 0.05 -0.04 1.99 0.70 2q8xB1 GLU 241 HG2 -1.35 0.21 -0.36 -0.04 2.34 0.79 2q8xB1 GLU 241 HG3 -0.75 -0.15 -0.48 -0.04 2.34 0.92 2q8xB1 LEU 242 H -0.26 0.67 0.13 -0.55 8.37 8.37 2q8xB1 LEU 242 HA -0.48 0.27 0.44 -0.75 4.35 3.83 2q8xB1 LEU 242 HB2 -0.49 -0.03 0.02 -0.04 1.64 1.10 2q8xB1 LEU 242 HB3 -0.52 -0.03 -0.01 -0.04 1.64 1.03 2q8xB1 LEU 242 HG 0.04 -0.05 -0.35 -0.04 1.64 1.24 2q8xB1 LEU 242 HD13 -0.38 0.03 0.01 -0.04 0.93 0.55 2q8xB1 LEU 242 HD23 -0.43 -0.00 -0.13 -0.04 0.89 0.28 2q8xB1 ASP 243 H -0.09 0.57 0.52 -0.55 8.40 8.85 2q8xB1 ASP 243 HA 0.41 0.13 0.34 -0.75 4.63 4.76 2q8xB1 ASP 243 HB2 0.37 -0.06 0.03 -0.04 2.71 3.01 2q8xB1 ASP 243 HB3 0.45 0.08 0.14 -0.04 2.70 3.33 2q8xB1 VAL 244 H 0.31 0.57 0.14 -0.55 8.24 8.71 2q8xB1 VAL 244 HA 0.14 0.23 0.77 -0.75 4.13 4.52 2q8xB1 VAL 244 HB -0.11 0.04 0.09 -0.04 2.12 2.09 2q8xB1 VAL 244 HG13 -0.02 0.01 -0.28 -0.04 0.97 0.64 2q8xB1 VAL 244 HG23 -0.45 -0.01 -0.24 -0.04 0.95 0.21 2q8xB1 SER 245 H 0.18 0.64 0.19 -0.55 8.46 8.92 2q8xB1 SER 245 HA 0.14 -0.03 0.43 -0.75 4.49 4.27 2q8xB1 SER 245 HB2 0.14 0.04 0.10 -0.04 3.95 4.19 2q8xB1 SER 245 HB3 0.16 0.04 0.14 -0.04 3.93 4.23 2q8xB1 MET 246 H 0.05 0.08 0.14 -0.55 8.47 8.19 2q8xB1 MET 246 HA -0.04 0.14 0.54 -0.75 4.52 4.41 2q8xB1 MET 246 HB2 -0.31 0.03 0.07 -0.04 2.15 1.90 2q8xB1 MET 246 HB3 -0.27 -0.06 0.15 -0.04 2.03 1.81 2q8xB1 MET 246 HG2 0.23 0.00 -0.02 -0.04 2.63 2.80 2q8xB1 MET 246 HG3 0.39 -0.03 0.02 -0.04 2.56 2.90 2q8xB1 MET 246 HE3 0.11 0.04 -0.08 -0.04 2.10 2.12 2q8xB1 PHE 247 H 0.11 0.07 -0.37 -0.55 8.34 7.60 2q8xB1 PHE 247 HA 0.07 0.09 0.88 -0.75 4.62 4.91 2q8xB1 PHE 247 HB2 0.01 0.03 0.01 -0.04 3.15 3.16 2q8xB1 PHE 247 HB3 0.02 0.14 0.06 -0.04 3.06 3.24 2q8xB1 PHE 247 HD2 0.02 -0.06 -0.03 -0.04 7.28 7.16 2q8xB1 PHE 247 HE2 0.01 0.03 -0.05 -0.04 7.38 7.33 2q8xB1 PHE 247 HZ 0.25 0.05 -0.08 -0.04 7.32 7.50 2q8xB1 GLU 248 H 0.18 0.09 0.12 -0.55 8.60 8.45 2q8xB1 GLU 248 HA 0.17 0.06 0.57 -0.75 4.29 4.35 2q8xB1 GLU 248 HB2 0.13 0.00 0.07 -0.04 2.09 2.25 2q8xB1 GLU 248 HB3 0.15 -0.04 0.12 -0.04 1.99 2.19 2q8xB1 GLU 248 HG2 0.10 0.02 0.06 -0.04 2.34 2.48 2q8xB1 GLU 248 HG3 0.09 0.07 0.03 -0.04 2.34 2.49 2q8xB1 PHE 249 H 0.26 0.08 0.15 -0.55 8.34 8.28 2q8xB1 PHE 249 HA -0.01 0.18 0.05 -0.75 4.62 4.08 2q8xB1 PHE 249 HB2 0.07 0.01 0.10 -0.04 3.15 3.29 2q8xB1 PHE 249 HB3 -0.07 -0.06 0.10 -0.04 3.06 2.98 2q8xB1 PHE 249 HD2 -0.16 0.01 -0.03 -0.04 7.28 7.06 2q8xB1 PHE 249 HE2 -0.24 0.00 -0.04 -0.04 7.38 7.07 2q8xB1 PHE 249 HZ 0.18 0.01 -0.02 -0.04 7.32 7.44 2q8xB1 HIS 250 H 0.14 -0.03 -0.14 -0.55 8.41 7.84 2q8xB1 HIS 250 HA -0.27 0.19 0.45 -0.75 4.63 4.25 2q8xB1 HIS 250 HB2 -0.00 -0.05 -0.03 -0.04 3.26 3.14 2q8xB1 HIS 250 HB3 -0.06 0.03 0.12 -0.04 3.20 3.25 2q8xB1 HIS 250 HD2 0.07 -0.06 0.01 -0.04 6.97 6.95 2q8xB1 HIS 250 HE1 0.04 0.02 -0.01 -0.04 7.75 7.76 2q8xB1 ASP 251 H 0.05 0.43 -0.64 -0.55 8.40 7.70 2q8xB1 ASP 251 HA 0.02 0.03 0.61 -0.75 4.63 4.54 2q8xB1 ASP 251 HB2 0.11 -0.11 0.06 -0.04 2.71 2.74 2q8xB1 ASP 251 HB3 0.16 0.17 0.19 -0.04 2.70 3.17 2q8xB1 ARG 252 H -0.07 0.18 0.10 -0.55 8.46 8.12 2q8xB1 ARG 252 HA -0.23 0.23 0.58 -0.75 4.34 4.16 2q8xB1 ARG 252 HB2 -0.14 0.01 0.12 -0.04 1.90 1.85 2q8xB1 ARG 252 HB3 -0.18 0.05 -0.06 -0.04 1.80 1.57 2q8xB1 ARG 252 HG2 -0.07 0.09 0.07 -0.04 1.67 1.71 2q8xB1 ARG 252 HG3 -0.07 -0.06 -0.07 -0.04 1.67 1.43 2q8xB1 ARG 252 HD2 -0.07 -0.01 0.00 -0.04 3.22 3.10 2q8xB1 ARG 252 HD3 -0.09 0.02 -0.00 -0.04 3.22 3.11 2q8xB1 ARG 253 H -0.11 0.01 -0.47 -0.55 8.46 7.33 2q8xB1 ARG 253 HA -0.07 0.10 0.30 -0.75 4.34 3.92 2q8xB1 ARG 253 HB2 0.02 -0.09 0.06 -0.04 1.90 1.85 2q8xB1 ARG 253 HB3 0.01 -0.00 0.05 -0.04 1.80 1.82 2q8xB1 ARG 253 HG2 0.04 0.03 -0.04 -0.04 1.67 1.66 2q8xB1 ARG 253 HG3 0.03 0.02 -0.22 -0.04 1.67 1.46 2q8xB1 ARG 253 HD2 0.17 -0.01 -0.01 -0.04 3.22 3.33 2q8xB1 ARG 253 HD3 0.37 0.02 -0.04 -0.04 3.22 3.54 2q8xB1 THR 254 H -0.04 0.07 0.17 -0.55 8.28 7.93 2q8xB1 THR 254 HA -0.14 0.31 0.94 -0.75 4.39 4.75 2q8xB1 THR 254 HB -0.05 0.05 0.12 -0.04 4.32 4.39 2q8xB1 THR 254 HG23 -0.12 0.06 -0.22 -0.04 1.22 0.90 2q8xB1 ASP 255 H 0.03 0.02 -0.01 -0.55 8.40 7.89 2q8xB1 ASP 255 HA 0.04 0.22 0.39 -0.75 4.63 4.53 2q8xB1 ASP 255 HB2 0.05 0.03 0.12 -0.04 2.71 2.87 2q8xB1 ASP 255 HB3 0.03 0.00 0.06 -0.04 2.70 2.75 2q8xB1 LEU 256 H 0.17 0.13 -0.28 -0.55 8.37 7.84 2q8xB1 LEU 256 HA 0.14 0.13 0.69 -0.75 4.35 4.56 2q8xB1 LEU 256 HB2 0.43 0.00 0.03 -0.04 1.64 2.07 2q8xB1 LEU 256 HB3 0.41 0.07 -0.16 -0.04 1.64 1.92 2q8xB1 LEU 256 HG 0.11 0.05 0.01 -0.04 1.64 1.76 2q8xB1 LEU 256 HD13 0.14 -0.00 -0.15 -0.04 0.93 0.87 2q8xB1 LEU 256 HD23 0.20 -0.01 -0.02 -0.04 0.89 1.02 2q8xB1 ALA 257 H 0.12 0.13 0.20 -0.55 8.40 8.31 2q8xB1 ALA 257 HA 0.27 0.20 0.74 -0.75 4.34 4.80 2q8xB1 ALA 257 HB3 0.10 0.00 0.08 -0.04 1.41 1.55 2q8xB1 ALA 258 H 0.02 0.18 0.01 -0.55 8.40 8.06 2q8xB1 ALA 258 HA -0.40 0.19 0.57 -0.75 4.34 3.94 2q8xB1 ALA 258 HB3 -0.18 0.01 -0.01 -0.04 1.41 1.19 2q8xB1 PRO 259 HA -0.59 0.04 0.52 -0.51 4.44 3.90 2q8xB1 PRO 259 HB2 -0.34 0.04 -0.02 -0.04 2.28 1.92 2q8xB1 PRO 259 HB3 -0.55 0.04 0.08 -0.04 2.02 1.54 2q8xB1 PRO 259 HG2 -0.50 0.02 0.05 -0.04 2.03 1.56 2q8xB1 PRO 259 HG3 -0.90 0.05 0.05 -0.04 2.03 1.19 2q8xB1 PRO 259 HD2 -0.81 0.11 0.19 -0.04 3.68 3.14 2q8xB1 PRO 259 HD3 -3.06 0.18 0.07 -0.04 3.65 0.80 2q8xB1 THR 260 H -0.17 0.07 0.21 -0.55 8.28 7.85 2q8xB1 THR 260 HA -0.11 0.25 0.69 -0.75 4.39 4.47 2q8xB1 THR 260 HB -0.04 -0.02 0.20 -0.04 4.32 4.42 2q8xB1 THR 260 HG23 -0.03 0.06 0.08 -0.04 1.22 1.29 2q8xB1 SER 261 H -0.05 0.23 0.17 -0.55 8.46 8.26 2q8xB1 SER 261 HA -0.04 0.14 0.47 -0.75 4.49 4.30 2q8xB1 SER 261 HB2 -0.02 0.00 0.15 -0.04 3.95 4.03 2q8xB1 SER 261 HB3 -0.02 0.00 0.02 -0.04 3.93 3.90 2q8xB1 GLU 262 H -0.02 0.10 -0.11 -0.55 8.60 8.02 2q8xB1 GLU 262 HA -0.00 0.13 0.44 -0.75 4.29 4.10 2q8xB1 GLU 262 HB2 -0.01 0.02 0.10 -0.04 2.09 2.16 2q8xB1 GLU 262 HB3 -0.01 -0.01 -0.01 -0.04 1.99 1.93 2q8xB1 GLU 262 HG2 0.00 0.04 -0.02 -0.04 2.34 2.33 2q8xB1 GLU 262 HG3 0.00 -0.00 -0.08 -0.04 2.34 2.22 2q8xB1 MET 263 H -0.04 0.00 -0.28 -0.55 8.47 7.61 2q8xB1 MET 263 HA -0.02 0.09 0.42 -0.75 4.52 4.26 2q8xB1 MET 263 HB2 -0.09 0.19 0.16 -0.04 2.15 2.36 2q8xB1 MET 263 HB3 -0.05 0.06 0.01 -0.04 2.03 2.02 2q8xB1 MET 263 HG2 -0.06 0.00 0.12 -0.04 2.63 2.66 2q8xB1 MET 263 HG3 -0.11 -0.56 0.26 -0.04 2.56 2.11 2q8xB1 MET 263 HE3 -0.07 0.04 0.05 -0.04 2.10 2.08 2q8xB1 ILE 264 H -0.05 0.63 -0.07 -0.55 8.25 8.21 2q8xB1 ILE 264 HA 0.03 0.06 0.41 -0.75 4.18 3.93 2q8xB1 ILE 264 HB -0.03 0.07 0.15 -0.04 1.89 2.04 2q8xB1 ILE 264 HG12 -0.12 0.03 -0.05 -0.04 1.49 1.30 2q8xB1 ILE 264 HG13 -0.08 0.02 -0.04 -0.04 1.21 1.07 2q8xB1 ILE 264 HG23 0.03 -0.01 -0.09 -0.04 0.93 0.82 2q8xB1 ILE 264 HD13 -0.03 -0.01 0.01 -0.04 0.88 0.82 2q8xB1 GLU 265 H 0.01 0.64 -0.09 -0.55 8.60 8.61 2q8xB1 GLU 265 HA 0.05 0.03 0.47 -0.75 4.29 4.09 2q8xB1 GLU 265 HB2 0.02 0.05 0.15 -0.04 2.09 2.26 2q8xB1 GLU 265 HB3 0.03 -0.02 0.03 -0.04 1.99 1.98 2q8xB1 GLU 265 HG2 0.02 -0.01 0.03 -0.04 2.34 2.35 2q8xB1 GLU 265 HG3 0.01 0.05 0.09 -0.04 2.34 2.45 2q8xB1 ARG 266 H 0.02 0.71 -0.03 -0.55 8.46 8.61 2q8xB1 ARG 266 HA 0.04 0.03 0.51 -0.75 4.34 4.16 2q8xB1 ARG 266 HB2 0.02 -0.03 0.12 -0.04 1.90 1.97 2q8xB1 ARG 266 HB3 0.02 0.06 0.17 -0.04 1.80 2.01 2q8xB1 ARG 266 HG2 0.02 -0.06 -0.05 -0.04 1.67 1.54 2q8xB1 ARG 266 HG3 0.03 0.02 -0.37 -0.04 1.67 1.31 2q8xB1 ARG 266 HD2 0.03 -0.08 0.16 -0.04 3.22 3.29 2q8xB1 ARG 266 HD3 0.02 -0.02 0.04 -0.04 3.22 3.22 2q8xB1 GLN 267 H 0.06 0.67 -0.14 -0.55 8.47 8.51 2q8xB1 GLN 267 HA 0.07 0.02 0.47 -0.75 4.36 4.17 2q8xB1 GLN 267 HB2 0.10 0.02 0.08 -0.04 2.15 2.31 2q8xB1 GLN 267 HB3 0.13 0.07 0.11 -0.04 2.02 2.29 2q8xB1 GLN 267 HG2 0.41 -0.08 -0.24 -0.04 2.40 2.45 2q8xB1 GLN 267 HG3 0.18 -0.01 -0.01 -0.04 2.39 2.51 2q8xB1 GLN 267 HE21 0.28 0.26 0.24 -0.04 6.97 7.72 2q8xB1 GLN 267 HE22 0.25 0.16 0.03 -0.04 7.69 8.09 2q8xB1 ALA 268 H 0.11 0.41 -0.32 -0.55 8.40 8.05 2q8xB1 ALA 268 HA 0.20 -0.02 0.38 -0.75 4.34 4.14 2q8xB1 ALA 268 HB3 0.11 0.02 -0.07 -0.04 1.41 1.43 2q8xB1 GLU 269 H 0.08 0.49 -0.08 -0.55 8.60 8.55 2q8xB1 GLU 269 HA 0.08 0.04 0.46 -0.75 4.29 4.12 2q8xB1 GLU 269 HB2 0.05 0.01 0.13 -0.04 2.09 2.24 2q8xB1 GLU 269 HB3 0.05 0.09 0.19 -0.04 1.99 2.28 2q8xB1 GLU 269 HG2 0.03 -0.01 -0.16 -0.04 2.34 2.16 2q8xB1 GLU 269 HG3 0.04 -0.00 0.04 -0.04 2.34 2.37 2q8xB1 ARG 270 H 0.07 0.63 -0.18 -0.55 8.46 8.43 2q8xB1 ARG 270 HA 0.01 -0.03 0.33 -0.75 4.34 3.89 2q8xB1 ARG 270 HB2 0.01 0.07 0.15 -0.04 1.90 2.09 2q8xB1 ARG 270 HB3 0.00 0.11 0.18 -0.04 1.80 2.05 2q8xB1 ARG 270 HG2 -0.04 -0.03 -0.04 -0.04 1.67 1.52 2q8xB1 ARG 270 HG3 -0.11 -0.04 -0.24 -0.04 1.67 1.24 2q8xB1 ARG 270 HD2 -0.07 -0.13 -0.02 -0.04 3.22 2.96 2q8xB1 ARG 270 HD3 -0.04 0.08 0.02 -0.04 3.22 3.24 2q8xB1 TYR 271 H 0.22 0.63 -0.14 -0.55 8.29 8.45 2q8xB1 TYR 271 HA 0.19 -0.02 0.43 -0.75 4.56 4.41 2q8xB1 TYR 271 HB2 0.14 0.13 0.18 -0.04 3.06 3.46 2q8xB1 TYR 271 HB3 0.19 0.04 -0.02 -0.04 2.98 3.16 2q8xB1 TYR 271 HD2 0.33 0.01 -0.06 -0.04 7.15 7.39 2q8xB1 TYR 271 HE2 0.33 0.04 -0.16 -0.04 6.85 7.01 2q8xB1 GLY 272 H 0.20 0.58 -0.23 -0.55 8.43 8.44 2q8xB1 GLY 272 HA2 0.21 0.12 0.19 -0.51 4.01 4.02 2q8xB1 GLY 272 HA3 0.14 0.04 0.21 -0.51 4.01 3.89 2q8xB1 GLN 273 H 0.08 0.60 -0.13 -0.55 8.47 8.47 2q8xB1 GLN 273 HA 0.04 0.01 0.42 -0.75 4.36 4.08 2q8xB1 GLN 273 HB2 -0.00 0.16 0.18 -0.04 2.15 2.45 2q8xB1 GLN 273 HB3 -0.03 -0.12 -0.00 -0.04 2.02 1.83 2q8xB1 GLN 273 HG2 0.01 -0.06 0.03 -0.04 2.40 2.34 2q8xB1 GLN 273 HG3 0.04 0.06 0.04 -0.04 2.39 2.49 2q8xB1 GLN 273 HE21 0.01 -0.05 -0.04 -0.04 6.97 6.85 2q8xB1 GLN 273 HE22 0.02 0.00 -0.02 -0.04 7.69 7.65 2q8xB1 ILE 274 H 0.00 0.61 -0.14 -0.55 8.25 8.17 2q8xB1 ILE 274 HA -0.32 -0.02 0.41 -0.75 4.18 3.50 2q8xB1 ILE 274 HB -0.07 0.11 0.15 -0.04 1.89 2.04 2q8xB1 ILE 274 HG12 -0.11 -0.10 -0.05 -0.04 1.49 1.19 2q8xB1 ILE 274 HG13 -0.11 0.09 0.01 -0.04 1.21 1.16 2q8xB1 ILE 274 HG23 -0.88 -0.02 -0.19 -0.04 0.93 -0.20 2q8xB1 ILE 274 HD13 0.06 -0.02 -0.17 -0.04 0.88 0.71 2q8xB1 PHE 275 H 0.17 0.60 -0.07 -0.55 8.34 8.49 2q8xB1 PHE 275 HA -0.03 -0.01 0.51 -0.75 4.62 4.33 2q8xB1 PHE 275 HB2 0.14 0.15 0.21 -0.04 3.15 3.61 2q8xB1 PHE 275 HB3 0.25 0.09 0.07 -0.04 3.06 3.42 2q8xB1 PHE 275 HD2 -0.03 0.11 0.04 -0.04 7.28 7.36 2q8xB1 PHE 275 HE2 0.05 -0.01 -0.07 -0.04 7.38 7.32 2q8xB1 PHE 275 HZ -0.12 -0.03 -0.09 -0.04 7.32 7.04 2q8xB1 ALA 276 H 0.13 0.48 -0.25 -0.55 8.40 8.22 2q8xB1 ALA 276 HA 0.20 0.10 0.47 -0.75 4.34 4.36 2q8xB1 ALA 276 HB3 0.10 0.02 0.09 -0.04 1.41 1.57 2q8xB1 LEU 277 H -0.01 0.38 -0.29 -0.55 8.37 7.90 2q8xB1 LEU 277 HA 0.16 0.05 0.53 -0.75 4.35 4.33 2q8xB1 LEU 277 HB2 -0.01 0.04 0.12 -0.04 1.64 1.75 2q8xB1 LEU 277 HB3 -0.13 0.12 0.15 -0.04 1.64 1.74 2q8xB1 LEU 277 HG 0.18 0.02 -0.17 -0.04 1.64 1.62 2q8xB1 LEU 277 HD13 0.23 -0.01 0.02 -0.04 0.93 1.13 2q8xB1 LEU 277 HD23 -0.06 -0.04 -0.05 -0.04 0.89 0.70 2q8xB1 PHE 278 H -0.09 0.61 -0.03 -0.55 8.34 8.28 2q8xB1 PHE 278 HA 0.08 -0.02 0.36 -0.75 4.62 4.29 2q8xB1 PHE 278 HB2 -0.12 0.08 0.12 -0.04 3.15 3.19 2q8xB1 PHE 278 HB3 -0.33 0.03 -0.10 -0.04 3.06 2.62 2q8xB1 PHE 278 HD2 -0.67 0.00 -0.10 -0.04 7.28 6.47 2q8xB1 PHE 278 HE2 -0.31 -0.06 -0.09 -0.04 7.38 6.88 2q8xB1 PHE 278 HZ -0.21 -0.09 -0.06 -0.04 7.32 6.91 2q8xB1 LYS 279 H 0.38 0.66 -0.23 -0.55 8.42 8.68 2q8xB1 LYS 279 HA 0.35 0.04 0.32 -0.75 4.32 4.28 2q8xB1 LYS 279 HB2 0.41 0.02 0.10 -0.04 1.87 2.37 2q8xB1 LYS 279 HB3 0.25 0.06 0.14 -0.04 1.79 2.19 2q8xB1 LYS 279 HG2 0.13 -0.02 -0.16 -0.04 1.46 1.36 2q8xB1 LYS 279 HG3 0.14 -0.02 0.04 -0.04 1.46 1.58 2q8xB1 LYS 279 HD2 0.25 -0.03 -0.01 -0.04 1.69 1.86 2q8xB1 LYS 279 HD3 0.13 0.07 -0.01 -0.04 1.68 1.82 2q8xB1 LYS 279 HE2 0.05 -0.00 -0.01 -0.04 2.99 2.98 2q8xB1 LYS 279 HE3 0.06 -0.02 -0.02 -0.04 2.99 2.96 2q8xB1 GLU 280 H 0.20 0.39 -0.38 -0.55 8.60 8.26 2q8xB1 GLU 280 HA -0.00 0.00 0.41 -0.75 4.29 3.95 2q8xB1 GLU 280 HB2 0.04 0.04 0.16 -0.04 2.09 2.29 2q8xB1 GLU 280 HB3 0.09 0.11 0.19 -0.04 1.99 2.34 2q8xB1 GLU 280 HG2 -0.58 -0.01 -0.11 -0.04 2.34 1.60 2q8xB1 GLU 280 HG3 -0.14 -0.03 0.09 -0.04 2.34 2.22 2q8xB1 TYR 281 H 0.32 0.46 -0.45 -0.55 8.29 8.07 2q8xB1 TYR 281 HA 0.10 0.05 0.65 -0.75 4.56 4.61 2q8xB1 TYR 281 HB2 0.16 0.11 0.10 -0.04 3.06 3.38 2q8xB1 TYR 281 HB3 0.10 -0.10 0.14 -0.04 2.98 3.08 2q8xB1 TYR 281 HD2 0.09 0.17 -0.01 -0.04 7.15 7.36 2q8xB1 TYR 281 HE2 0.04 -0.04 -0.03 -0.04 6.85 6.78 2q8xB1 ARG 282 H 0.17 0.50 -0.43 -0.55 8.46 8.14 2q8xB1 ARG 282 HA 0.30 0.10 0.49 -0.75 4.34 4.48 2q8xB1 ARG 282 HB2 0.06 0.09 0.20 -0.04 1.90 2.21 2q8xB1 ARG 282 HB3 0.12 0.01 0.22 -0.04 1.80 2.11 2q8xB1 ARG 282 HG2 0.06 0.04 0.08 -0.04 1.67 1.81 2q8xB1 ARG 282 HG3 0.06 -0.05 -0.09 -0.04 1.67 1.54 2q8xB1 ARG 282 HD2 0.04 0.01 0.06 -0.04 3.22 3.29 2q8xB1 ARG 282 HD3 0.03 -0.11 0.03 -0.04 3.22 3.13 2q8xB1 ASP 283 H 0.09 0.07 -0.28 -0.55 8.40 7.73 2q8xB1 ASP 283 HA 0.08 0.10 0.48 -0.75 4.63 4.54 2q8xB1 ASP 283 HB2 0.08 -0.04 0.03 -0.04 2.71 2.74 2q8xB1 ASP 283 HB3 0.07 -0.01 0.01 -0.04 2.70 2.73 2q8xB1 VAL 284 H 0.17 0.49 -0.28 -0.55 8.24 8.08 2q8xB1 VAL 284 HA 0.11 0.22 0.89 -0.75 4.13 4.60 2q8xB1 VAL 284 HB 0.11 -0.03 0.12 -0.04 2.12 2.28 2q8xB1 VAL 284 HG13 0.12 -0.02 -0.14 -0.04 0.97 0.90 2q8xB1 VAL 284 HG23 0.22 -0.03 -0.00 -0.04 0.95 1.10 2q8xB1 ILE 285 H 0.18 0.37 0.11 -0.55 8.25 8.35 2q8xB1 ILE 285 HA 0.08 0.13 0.98 -0.75 4.18 4.61 2q8xB1 ILE 285 HB 0.16 0.14 0.06 -0.04 1.89 2.21 2q8xB1 ILE 285 HG12 -0.07 -0.08 -0.11 -0.04 1.49 1.18 2q8xB1 ILE 285 HG13 0.10 0.02 -0.11 -0.04 1.21 1.17 2q8xB1 ILE 285 HG23 -0.37 -0.05 -0.18 -0.04 0.93 0.29 2q8xB1 ILE 285 HD13 -0.11 -0.00 -0.06 -0.04 0.88 0.67 2q8xB1 GLN 286 H 0.17 0.44 0.35 -0.55 8.47 8.89 2q8xB1 GLN 286 HA 0.18 0.45 1.11 -0.75 4.36 5.35 2q8xB1 GLN 286 HB2 0.31 -0.06 0.05 -0.04 2.15 2.40 2q8xB1 GLN 286 HB3 0.19 0.00 0.10 -0.04 2.02 2.27 2q8xB1 GLN 286 HG2 0.17 -0.05 -0.04 -0.04 2.40 2.44 2q8xB1 GLN 286 HG3 0.14 0.00 -0.15 -0.04 2.39 2.34 2q8xB1 GLN 286 HE21 0.11 0.05 -0.07 -0.04 6.97 7.02 2q8xB1 GLN 286 HE22 0.11 0.09 -0.18 -0.04 7.69 7.67 2q8xB1 SER 287 H -0.09 0.22 0.21 -0.55 8.46 8.25 2q8xB1 SER 287 HA -0.03 0.19 0.61 -0.75 4.49 4.50 2q8xB1 SER 287 HB2 -0.36 0.00 -0.16 -0.04 3.95 3.39 2q8xB1 SER 287 HB3 -1.15 0.00 -0.08 -0.04 3.93 2.65 2q8xB1 VAL 288 H -0.11 0.84 0.08 -0.55 8.24 8.50 2q8xB1 VAL 288 HA -0.44 0.12 0.92 -0.75 4.13 3.98 2q8xB1 VAL 288 HB -0.28 0.09 0.13 -0.04 2.12 2.03 2q8xB1 VAL 288 HG13 -0.45 -0.04 -0.19 -0.04 0.97 0.26 2q8xB1 VAL 288 HG23 -1.27 -0.01 -0.18 -0.04 0.95 -0.55 2q8xB1 THR 289 H -0.24 0.82 0.13 -0.55 8.28 8.43 2q8xB1 THR 289 HA 0.07 0.06 0.86 -0.75 4.39 4.63 2q8xB1 THR 289 HB -0.08 0.05 -0.03 -0.04 4.32 4.22 2q8xB1 THR 289 HG23 0.11 -0.04 -0.47 -0.04 1.22 0.78 2q8xB1 PHE 290 H 0.43 0.65 0.17 -0.55 8.34 9.04 2q8xB1 PHE 290 HA 0.11 0.15 0.75 -0.75 4.62 4.88 2q8xB1 PHE 290 HB2 0.10 0.19 0.24 -0.04 3.15 3.64 2q8xB1 PHE 290 HB3 0.16 -0.05 -0.05 -0.04 3.06 3.08 2q8xB1 PHE 290 HD2 0.17 0.12 0.01 -0.04 7.28 7.54 2q8xB1 PHE 290 HE2 0.13 0.01 -0.07 -0.04 7.38 7.41 2q8xB1 PHE 290 HZ 0.04 0.03 -0.07 -0.04 7.32 7.28 2q8xB1 TRP 291 H 0.45 0.65 -0.17 -0.55 7.97 8.35 2q8xB1 TRP 291 HA 0.01 0.06 0.55 -0.75 4.62 4.49 2q8xB1 TRP 291 HB2 0.05 0.18 -0.10 -0.04 3.23 3.32 2q8xB1 TRP 291 HB3 0.28 -0.08 0.11 -0.04 3.23 3.50 2q8xB1 TRP 291 HD1 -0.72 -0.12 0.03 -0.04 7.22 6.37 2q8xB1 TRP 291 HE1 -0.49 -0.01 -0.02 -0.04 10.20 9.64 2q8xB1 TRP 291 HE3 -0.17 0.08 -0.15 -0.04 7.59 7.31 2q8xB1 TRP 291 HZ2 -0.22 0.16 0.03 -0.04 7.44 7.36 2q8xB1 TRP 291 HZ3 -0.35 0.08 -0.15 -0.04 7.13 6.68 2q8xB1 TRP 291 HH2 -0.62 0.07 -0.15 -0.04 7.19 6.45 2q8xB1 GLY 292 H 0.05 0.49 -0.03 -0.55 8.43 8.40 2q8xB1 GLY 292 HA2 -0.04 0.16 0.35 -0.51 4.01 3.97 2q8xB1 GLY 292 HA3 0.12 0.16 0.71 -0.51 4.01 4.49 2q8xB1 ILE 293 H 0.03 -0.00 0.23 -0.55 8.25 7.95 2q8xB1 ILE 293 HA -0.05 0.16 0.57 -0.75 4.18 4.11 2q8xB1 ILE 293 HB -0.06 0.11 -0.09 -0.04 1.89 1.81 2q8xB1 ILE 293 HG12 -0.25 -0.05 -0.11 -0.04 1.49 1.04 2q8xB1 ILE 293 HG13 -0.05 -0.01 0.09 -0.04 1.21 1.20 2q8xB1 ILE 293 HG23 -0.17 -0.01 -0.07 -0.04 0.93 0.65 2q8xB1 ILE 293 HD13 -0.11 0.02 -0.18 -0.04 0.88 0.57 2q8xB1 ALA 294 H 0.02 0.12 0.26 -0.55 8.40 8.26 2q8xB1 ALA 294 HA 0.13 0.24 0.95 -0.75 4.34 4.91 2q8xB1 ALA 294 HB3 -0.02 0.07 -0.09 -0.04 1.41 1.34 2q8xB1 ASP 295 H 0.17 0.50 0.03 -0.55 8.40 8.54 2q8xB1 ASP 295 HA 0.12 0.07 0.04 -0.75 4.63 4.10 2q8xB1 ASP 295 HB2 0.24 -0.15 0.03 -0.04 2.71 2.78 2q8xB1 ASP 295 HB3 0.23 0.11 0.16 -0.04 2.70 3.16 2q8xB1 ASP 296 H 0.16 0.07 -0.57 -0.55 8.40 7.51 2q8xB1 ASP 296 HA 0.09 0.15 0.77 -0.75 4.63 4.89 2q8xB1 ASP 296 HB2 0.10 0.01 0.15 -0.04 2.71 2.93 2q8xB1 ASP 296 HB3 0.12 0.07 0.19 -0.04 2.70 3.03 2q8xB1 HIS 297 H 0.14 0.54 -0.09 -0.55 8.41 8.46 2q8xB1 HIS 297 HA 0.03 0.15 0.59 -0.75 4.63 4.65 2q8xB1 HIS 297 HB2 0.02 0.08 -0.09 -0.04 3.26 3.22 2q8xB1 HIS 297 HB3 0.00 -0.06 0.10 -0.04 3.20 3.20 2q8xB1 HIS 297 HD2 -0.03 0.01 -0.21 -0.04 6.97 6.69 2q8xB1 HIS 297 HE1 0.03 0.00 -0.09 -0.04 7.75 7.64 2q8xB1 THR 298 H -0.25 0.31 0.06 -0.55 8.28 7.85 2q8xB1 THR 298 HA 0.09 0.21 0.58 -0.75 4.39 4.51 2q8xB1 THR 298 HB 0.12 0.19 -0.06 -0.04 4.32 4.52 2q8xB1 THR 298 HG23 -0.07 -0.02 -0.14 -0.04 1.22 0.95 2q8xB1 TRP 299 H 0.56 0.29 0.12 -0.55 7.97 8.39 2q8xB1 TRP 299 HA -0.01 0.09 0.48 -0.75 4.62 4.42 2q8xB1 TRP 299 HB2 0.12 0.03 0.07 -0.04 3.23 3.41 2q8xB1 TRP 299 HB3 0.19 0.03 0.10 -0.04 3.23 3.50 2q8xB1 TRP 299 HD1 0.34 0.02 0.10 -0.04 7.22 7.64 2q8xB1 TRP 299 HE1 0.20 0.06 -0.02 -0.04 10.20 10.39 2q8xB1 TRP 299 HE3 -0.05 -0.01 -0.08 -0.04 7.59 7.41 2q8xB1 TRP 299 HZ2 -1.04 -0.01 -0.04 -0.04 7.44 6.31 2q8xB1 TRP 299 HZ3 -0.85 -0.01 -0.07 -0.04 7.13 6.16 2q8xB1 TRP 299 HH2 -0.46 -0.03 -0.06 -0.04 7.19 6.60 2q8xB1 LEU 300 H -0.21 0.05 -0.36 -0.55 8.37 7.31 2q8xB1 LEU 300 HA -0.59 0.28 0.54 -0.75 4.35 3.82 2q8xB1 LEU 300 HB2 -0.16 -0.06 -0.03 -0.04 1.64 1.34 2q8xB1 LEU 300 HB3 -0.21 0.06 0.11 -0.04 1.64 1.56 2q8xB1 LEU 300 HG -0.69 -0.08 -0.01 -0.04 1.64 0.82 2q8xB1 LEU 300 HD13 0.09 -0.01 -0.06 -0.04 0.93 0.91 2q8xB1 LEU 300 HD23 -0.82 0.02 -0.03 -0.04 0.89 0.02 2q8xB1 ASP 301 H -0.13 0.40 -0.35 -0.55 8.40 7.78 2q8xB1 ASP 301 HA -0.20 0.29 0.72 -0.75 4.63 4.68 2q8xB1 ASP 301 HB2 -0.11 0.06 0.07 -0.04 2.71 2.69 2q8xB1 ASP 301 HB3 -0.14 -0.02 -0.03 -0.04 2.70 2.47 2q8xB1 ASN 302 H -0.06 0.30 -0.26 -0.55 8.53 7.96 2q8xB1 ASN 302 HA -0.09 0.22 0.94 -0.75 4.76 5.08 2q8xB1 ASN 302 HB2 0.09 0.03 0.00 -0.04 2.88 2.96 2q8xB1 ASN 302 HB3 0.17 -0.04 0.11 -0.04 2.79 2.99 2q8xB1 ASN 302 HD21 -0.06 0.03 -0.11 -0.04 7.03 6.85 2q8xB1 ASN 302 HD22 0.01 -0.01 -0.10 -0.04 7.74 7.61 2q8xB1 PHE 303 H -0.07 0.24 0.05 -0.55 8.34 8.01 2q8xB1 PHE 303 HA -0.06 0.11 0.58 -0.75 4.62 4.50 2q8xB1 PHE 303 HB2 0.05 0.02 -0.09 -0.04 3.15 3.08 2q8xB1 PHE 303 HB3 -0.39 0.01 -0.01 -0.04 3.06 2.62 2q8xB1 PHE 303 HD2 -0.45 0.00 -0.11 -0.04 7.28 6.68 2q8xB1 PHE 303 HE2 0.08 -0.02 -0.04 -0.04 7.38 7.35 2q8xB1 PHE 303 HZ 0.32 -0.03 -0.03 -0.04 7.32 7.54 2q8xB1 PRO 304 HA -0.79 0.04 0.30 -0.51 4.44 3.48 2q8xB1 PRO 304 HB2 -0.50 0.03 0.02 -0.04 2.28 1.79 2q8xB1 PRO 304 HB3 -1.03 -0.03 0.07 -0.04 2.02 0.99 2q8xB1 PRO 304 HG2 -0.43 0.08 -0.09 -0.04 2.03 1.54 2q8xB1 PRO 304 HG3 -0.59 0.11 0.04 -0.04 2.03 1.56 2q8xB1 PRO 304 HD2 -0.34 0.15 0.27 -0.04 3.68 3.72 2q8xB1 PRO 304 HD3 -0.50 0.02 0.16 -0.04 3.65 3.30 2q8xB1 VAL 305 H -0.26 0.22 -0.42 -0.55 8.24 7.24 2q8xB1 VAL 305 HA -0.11 0.15 0.90 -0.75 4.13 4.32 2q8xB1 VAL 305 HB -0.25 0.02 -0.05 -0.04 2.12 1.81 2q8xB1 VAL 305 HG13 -0.13 0.02 -0.23 -0.04 0.97 0.59 2q8xB1 VAL 305 HG23 -0.24 0.01 -0.18 -0.04 0.95 0.49 2q8xB1 HIS 306 H 0.07 0.11 0.04 -0.55 8.41 8.09 2q8xB1 HIS 306 HA -0.02 0.03 0.52 -0.75 4.63 4.41 2q8xB1 HIS 306 HB2 0.00 0.02 0.13 -0.04 3.26 3.37 2q8xB1 HIS 306 HB3 -0.02 -0.02 0.11 -0.04 3.20 3.23 2q8xB1 HIS 306 HD2 0.03 0.02 0.06 -0.04 6.97 7.04 2q8xB1 HIS 306 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.67 2q8xB1 GLY 307 H -0.44 0.07 0.30 -0.55 8.43 7.81 2q8xB1 GLY 307 HA2 -0.27 -0.03 0.34 -0.51 4.01 3.54 2q8xB1 GLY 307 HA3 -0.26 -0.03 0.43 -0.51 4.01 3.65 2q8xB1 ARG 308 H -0.17 0.51 -0.15 -0.55 8.46 8.10 2q8xB1 ARG 308 HA -0.12 0.09 0.81 -0.75 4.34 4.37 2q8xB1 ARG 308 HB2 -0.18 -0.03 -0.05 -0.04 1.90 1.60 2q8xB1 ARG 308 HB3 -0.22 0.03 -0.03 -0.04 1.80 1.54 2q8xB1 ARG 308 HG2 -0.26 0.02 -0.59 -0.04 1.67 0.80 2q8xB1 ARG 308 HG3 -0.20 -0.02 -0.08 -0.04 1.67 1.33 2q8xB1 ARG 308 HD2 -1.09 -0.05 -0.05 -0.04 3.22 1.99 2q8xB1 ARG 308 HD3 -0.45 0.05 -0.10 -0.04 3.22 2.68 2q8xB1 LYS 309 H -0.13 0.13 0.10 -0.55 8.42 7.97 2q8xB1 LYS 309 HA -0.32 0.01 0.45 -0.75 4.32 3.70 2q8xB1 LYS 309 HB2 -0.14 0.00 0.09 -0.04 1.87 1.79 2q8xB1 LYS 309 HB3 -0.23 0.02 0.06 -0.04 1.79 1.60 2q8xB1 LYS 309 HG2 -0.13 -0.03 -0.07 -0.04 1.46 1.19 2q8xB1 LYS 309 HG3 -1.06 0.14 -0.05 -0.04 1.46 0.46 2q8xB1 LYS 309 HD2 -0.19 -0.04 0.06 -0.04 1.69 1.48 2q8xB1 LYS 309 HD3 -0.04 -0.02 0.03 -0.04 1.68 1.61 2q8xB1 LYS 309 HE2 -0.01 -0.04 0.07 -0.04 2.99 2.96 2q8xB1 LYS 309 HE3 0.01 -0.10 0.04 -0.04 2.99 2.90 2q8xB1 ASN 310 H -0.54 0.13 0.18 -0.55 8.53 7.75 2q8xB1 ASN 310 HA -0.63 0.13 0.63 -0.75 4.76 4.14 2q8xB1 ASN 310 HB2 -0.14 0.33 -0.19 -0.04 2.88 2.84 2q8xB1 ASN 310 HB3 -0.16 -0.10 -0.13 -0.04 2.79 2.36 2q8xB1 ASN 310 HD21 0.23 -0.18 0.08 -0.04 7.03 7.11 2q8xB1 ASN 310 HD22 0.05 0.29 0.01 -0.04 7.74 8.04 2q8xB1 TRP 311 H 0.14 0.07 -0.04 -0.55 7.97 7.59 2q8xB1 TRP 311 HA 0.08 0.17 0.80 -0.75 4.62 4.92 2q8xB1 TRP 311 HB2 0.03 -0.04 0.11 -0.04 3.23 3.29 2q8xB1 TRP 311 HB3 0.06 -0.00 0.11 -0.04 3.23 3.36 2q8xB1 TRP 311 HD1 0.06 -0.09 0.00 -0.04 7.22 7.15 2q8xB1 TRP 311 HE1 0.05 0.04 -0.06 -0.04 10.20 10.19 2q8xB1 TRP 311 HE3 -0.05 -0.09 -0.09 -0.04 7.59 7.33 2q8xB1 TRP 311 HZ2 0.06 0.21 -0.43 -0.04 7.44 7.24 2q8xB1 TRP 311 HZ3 0.08 -0.02 -0.19 -0.04 7.13 6.95 2q8xB1 TRP 311 HH2 0.13 0.16 -0.47 -0.04 7.19 6.96 2q8xB1 PRO 312 HA 0.26 0.43 0.46 -0.51 4.44 5.08 2q8xB1 PRO 312 HB2 0.28 0.03 -0.13 -0.04 2.28 2.41 2q8xB1 PRO 312 HB3 0.20 -0.00 -0.23 -0.04 2.02 1.95 2q8xB1 PRO 312 HG2 0.12 0.01 -0.10 -0.04 2.03 2.02 2q8xB1 PRO 312 HG3 0.06 -0.05 -0.13 -0.04 2.03 1.87 2q8xB1 PRO 312 HD2 0.14 0.12 -0.06 -0.04 3.68 3.84 2q8xB1 PRO 312 HD3 0.01 0.26 -0.44 -0.04 3.65 3.45 2q8xB1 LEU 313 H 0.22 0.06 -0.29 -0.55 8.37 7.82 2q8xB1 LEU 313 HA 0.28 0.25 0.69 -0.75 4.35 4.81 2q8xB1 LEU 313 HB2 0.14 -0.03 -0.24 -0.04 1.64 1.47 2q8xB1 LEU 313 HB3 0.05 0.04 -0.14 -0.04 1.64 1.55 2q8xB1 LEU 313 HG 0.26 -0.18 -0.50 -0.04 1.64 1.17 2q8xB1 LEU 313 HD13 0.17 -0.02 -0.31 -0.04 0.93 0.72 2q8xB1 LEU 313 HD23 0.34 0.06 -0.32 -0.04 0.89 0.92 2q8xB1 LEU 314 H -0.24 0.25 0.08 -0.55 8.37 7.91 2q8xB1 LEU 314 HA -0.32 0.09 0.38 -0.75 4.35 3.75 2q8xB1 LEU 314 HB2 -0.73 0.09 0.07 -0.04 1.64 1.04 2q8xB1 LEU 314 HB3 -0.62 -0.05 0.06 -0.04 1.64 0.99 2q8xB1 LEU 314 HG -0.70 -0.01 -0.03 -0.04 1.64 0.86 2q8xB1 LEU 314 HD13 -0.47 0.03 -0.02 -0.04 0.93 0.43 2q8xB1 LEU 314 HD23 -0.85 0.01 -0.29 -0.04 0.89 -0.28 2q8xB1 PHE 315 H 0.02 0.19 0.02 -0.55 8.34 8.02 2q8xB1 PHE 315 HA -0.10 0.25 0.92 -0.75 4.62 4.94 2q8xB1 PHE 315 HB2 -0.13 -0.01 0.09 -0.04 3.15 3.06 2q8xB1 PHE 315 HB3 -0.10 -0.02 -0.16 -0.04 3.06 2.74 2q8xB1 PHE 315 HD2 -0.29 0.12 -0.25 -0.04 7.28 6.82 2q8xB1 PHE 315 HE2 -0.65 0.04 -0.04 -0.04 7.38 6.68 2q8xB1 PHE 315 HZ -1.31 0.06 -0.03 -0.04 7.32 6.00 2q8xB1 ASP 316 H 0.15 0.65 0.19 -0.55 8.40 8.85 2q8xB1 ASP 316 HA 0.18 0.14 0.53 -0.75 4.63 4.73 2q8xB1 ASP 316 HB2 0.12 -0.02 0.16 -0.04 2.71 2.93 2q8xB1 ASP 316 HB3 0.09 0.12 0.03 -0.04 2.70 2.91 2q8xB1 GLU 317 H 0.17 0.25 0.13 -0.55 8.60 8.60 2q8xB1 GLU 317 HA 0.17 -0.03 0.31 -0.75 4.29 3.98 2q8xB1 GLU 317 HB2 0.13 0.01 0.07 -0.04 2.09 2.25 2q8xB1 GLU 317 HB3 0.09 0.09 0.06 -0.04 1.99 2.19 2q8xB1 GLU 317 HG2 0.14 0.10 -0.24 -0.04 2.34 2.30 2q8xB1 GLU 317 HG3 0.24 -0.13 -0.11 -0.04 2.34 2.30 2q8xB1 GLN 318 H 0.08 -0.01 -0.34 -0.55 8.47 7.65 2q8xB1 GLN 318 HA -0.11 0.25 0.75 -0.75 4.36 4.50 2q8xB1 GLN 318 HB2 0.04 -0.08 0.01 -0.04 2.15 2.07 2q8xB1 GLN 318 HB3 -0.00 0.08 0.12 -0.04 2.02 2.18 2q8xB1 GLN 318 HG2 0.01 0.04 0.00 -0.04 2.40 2.41 2q8xB1 GLN 318 HG3 -0.02 0.09 -0.02 -0.04 2.39 2.40 2q8xB1 GLN 318 HE21 0.06 -0.00 -0.07 -0.04 6.97 6.92 2q8xB1 GLN 318 HE22 0.02 0.10 -0.12 -0.04 7.69 7.64 2q8xB1 HIS 319 H 0.24 0.44 -0.44 -0.55 8.41 8.11 2q8xB1 HIS 319 HA -0.02 0.00 0.19 -0.75 4.63 4.06 2q8xB1 HIS 319 HB2 -0.05 0.24 -0.03 -0.04 3.26 3.38 2q8xB1 HIS 319 HB3 -0.16 -0.03 0.15 -0.04 3.20 3.12 2q8xB1 HIS 319 HD2 -0.00 0.03 -0.12 -0.04 6.97 6.84 2q8xB1 HIS 319 HE1 -0.06 0.48 0.14 -0.04 7.75 8.27 2q8xB1 LYS 320 H 0.13 -0.15 -0.34 -0.55 8.42 7.50 2q8xB1 LYS 320 HA 0.10 0.30 0.78 -0.75 4.32 4.74 2q8xB1 LYS 320 HB2 0.08 0.00 -0.03 -0.04 1.87 1.88 2q8xB1 LYS 320 HB3 0.08 0.00 0.02 -0.04 1.79 1.86 2q8xB1 LYS 320 HG2 0.06 0.02 -0.27 -0.04 1.46 1.23 2q8xB1 LYS 320 HG3 0.05 0.00 -0.05 -0.04 1.46 1.42 2q8xB1 LYS 320 HD2 0.06 0.02 0.00 -0.04 1.69 1.74 2q8xB1 LYS 320 HD3 0.05 0.00 -0.11 -0.04 1.68 1.58 2q8xB1 LYS 320 HE2 0.02 0.00 -0.03 -0.04 2.99 2.94 2q8xB1 LYS 320 HE3 0.03 0.00 -0.02 -0.04 2.99 2.96 2q8xB1 PRO 321 HA -0.47 0.08 0.59 -0.51 4.44 4.12 2q8xB1 PRO 321 HB2 -0.68 0.04 0.01 -0.04 2.28 1.61 2q8xB1 PRO 321 HB3 -1.41 0.06 0.10 -0.04 2.02 0.73 2q8xB1 PRO 321 HG2 0.31 -0.00 0.11 -0.04 2.03 2.40 2q8xB1 PRO 321 HG3 -0.02 0.09 0.09 -0.04 2.03 2.14 2q8xB1 PRO 321 HD2 0.09 0.06 0.22 -0.04 3.68 4.01 2q8xB1 PRO 321 HD3 -0.01 0.21 0.21 -0.04 3.65 4.02 2q8xB1 LYS 322 H -0.22 0.65 0.45 -0.55 8.42 8.75 2q8xB1 LYS 322 HA 0.08 0.18 0.78 -0.75 4.32 4.60 2q8xB1 LYS 322 HB2 -0.05 0.09 0.11 -0.04 1.87 1.98 2q8xB1 LYS 322 HB3 0.05 -0.06 0.13 -0.04 1.79 1.86 2q8xB1 LYS 322 HG2 0.06 -0.03 -0.05 -0.04 1.46 1.40 2q8xB1 LYS 322 HG3 0.02 -0.02 -0.13 -0.04 1.46 1.29 2q8xB1 LYS 322 HD2 0.12 -0.12 -0.53 -0.04 1.69 1.11 2q8xB1 LYS 322 HD3 0.02 0.13 -0.51 -0.04 1.68 1.28 2q8xB1 LYS 322 HE2 0.10 -0.07 -0.04 -0.04 2.99 2.94 2q8xB1 LYS 322 HE3 0.11 -0.08 -0.06 -0.04 2.99 2.92 2q8xB1 PRO 323 HA 0.29 0.10 0.51 -0.51 4.44 4.82 2q8xB1 PRO 323 HB2 0.10 0.05 0.08 -0.04 2.28 2.47 2q8xB1 PRO 323 HB3 0.11 0.05 0.08 -0.04 2.02 2.22 2q8xB1 PRO 323 HG2 0.07 0.02 0.04 -0.04 2.03 2.11 2q8xB1 PRO 323 HG3 0.11 0.09 0.07 -0.04 2.03 2.26 2q8xB1 PRO 323 HD2 0.07 0.08 0.21 -0.04 3.68 4.00 2q8xB1 PRO 323 HD3 0.10 0.19 0.19 -0.04 3.65 4.09 2q8xB1 ALA 324 H 0.08 0.13 -0.27 -0.55 8.40 7.80 2q8xB1 ALA 324 HA 0.12 0.05 0.34 -0.75 4.34 4.10 2q8xB1 ALA 324 HB3 0.03 0.03 -0.08 -0.04 1.41 1.35 2q8xB1 PHE 325 H -0.10 0.26 -0.19 -0.55 8.34 7.76 2q8xB1 PHE 325 HA -0.53 0.01 0.44 -0.75 4.62 3.79 2q8xB1 PHE 325 HB2 -0.90 0.07 0.18 -0.04 3.15 2.47 2q8xB1 PHE 325 HB3 -0.77 0.13 0.15 -0.04 3.06 2.53 2q8xB1 PHE 325 HD2 -1.85 -0.04 -0.11 -0.04 7.28 5.25 2q8xB1 PHE 325 HE2 -1.03 -0.00 -0.02 -0.04 7.38 6.28 2q8xB1 PHE 325 HZ -0.22 0.28 -0.01 -0.04 7.32 7.32 2q8xB1 TRP 326 H 0.06 0.30 -0.15 -0.55 7.97 7.64 2q8xB1 TRP 326 HA -0.09 0.07 0.35 -0.75 4.62 4.19 2q8xB1 TRP 326 HB2 0.05 0.02 0.12 -0.04 3.23 3.38 2q8xB1 TRP 326 HB3 0.03 -0.00 0.01 -0.04 3.23 3.23 2q8xB1 TRP 326 HD1 0.08 -0.02 -0.20 -0.04 7.22 7.04 2q8xB1 TRP 326 HE1 0.04 0.02 -0.06 -0.04 10.20 10.16 2q8xB1 TRP 326 HE3 0.05 0.01 0.00 -0.04 7.59 7.60 2q8xB1 TRP 326 HZ2 0.06 0.00 -0.00 -0.04 7.44 7.45 2q8xB1 TRP 326 HZ3 0.13 0.04 -0.00 -0.04 7.13 7.26 2q8xB1 TRP 326 HH2 0.15 0.04 0.02 -0.04 7.19 7.36 2q8xB1 ARG 327 H 0.14 0.52 -0.11 -0.55 8.46 8.45 2q8xB1 ARG 327 HA 0.11 0.08 0.47 -0.75 4.34 4.25 2q8xB1 ARG 327 HB2 0.13 0.10 0.07 -0.04 1.90 2.15 2q8xB1 ARG 327 HB3 0.11 -0.05 0.03 -0.04 1.80 1.85 2q8xB1 ARG 327 HG2 0.14 0.16 -0.02 -0.04 1.67 1.91 2q8xB1 ARG 327 HG3 0.11 -0.10 -0.22 -0.04 1.67 1.42 2q8xB1 ARG 327 HD2 0.13 0.01 -0.20 -0.04 3.22 3.12 2q8xB1 ARG 327 HD3 0.10 -0.05 -0.07 -0.04 3.22 3.16 2q8xB1 ALA 328 H -0.08 0.57 -0.20 -0.55 8.40 8.14 2q8xB1 ALA 328 HA 0.13 0.02 0.40 -0.75 4.34 4.14 2q8xB1 ALA 328 HB3 -0.39 0.00 0.07 -0.04 1.41 1.05 2q8xB1 VAL 329 H -0.35 0.53 -0.18 -0.55 8.24 7.70 2q8xB1 VAL 329 HA -0.24 0.09 0.41 -0.75 4.13 3.63 2q8xB1 VAL 329 HB -0.29 -0.03 0.11 -0.04 2.12 1.87 2q8xB1 VAL 329 HG13 -0.86 0.02 -0.03 -0.04 0.97 0.06 2q8xB1 VAL 329 HG23 -0.33 0.03 -0.06 -0.04 0.95 0.55 2q8xB1 SER 330 H 0.02 0.30 -0.67 -0.55 8.46 7.57 2q8xB1 SER 330 HA 0.04 0.04 0.46 -0.75 4.49 4.28 2q8xB1 SER 330 HB2 0.07 -0.11 0.09 -0.04 3.95 3.96 2q8xB1 SER 330 HB3 0.10 0.20 0.13 -0.04 3.93 4.32 2q8xB1 VAL 331 H 0.09 0.30 -0.50 -0.55 8.24 7.58 2q8xB1 VAL 331 HA 0.09 0.05 0.01 -0.75 4.13 3.53 2q8xB1 VAL 331 HB 0.18 -0.07 -0.00 -0.04 2.12 2.19 2q8xB1 VAL 331 HG13 0.19 0.01 0.02 -0.04 0.97 1.15 2q8xB1 VAL 331 HG23 0.39 0.05 -0.10 -0.04 0.95 1.24