============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 67 rings ring int. center anis. iso. TYR 2 0.840 13.504 -24.102 -19.758 -99.200 -91.000 TYR 4 0.840 8.460 -27.870 -11.555 -99.200 -91.000 PHE 12 1.000 -2.224 -22.110 -9.879 -99.200 -91.000 HIS 35 0.900 -1.756 -9.087 -22.266 -99.200 -91.000 TYR 41 0.840 -1.732 -6.040 -20.372 -99.200 -91.000 HIS 51 0.900 -7.858 -1.843 -12.862 -99.200 -91.000 TYR 53 0.840 -7.607 -8.596 -21.042 -99.200 -91.000 HIS 56 0.900 -9.192 -7.994 -12.937 -99.200 -91.000 PHE 58 1.000 -4.543 -8.898 -3.546 -99.200 -91.000 HIS 59 0.900 -11.630 -9.273 -2.207 -99.200 -91.000 TYR 64 0.840 3.250 -15.564 3.268 -99.200 -91.000 TRP 66 1.040 -1.951 -5.829 2.635 -99.200 -91.000 TRP6 66 1.020 -3.233 -4.831 0.909 -99.200 -91.000 TYR 68 0.840 3.968 -13.942 -2.707 -99.200 -91.000 PHE 75 1.000 -1.316 -4.364 -4.011 -99.200 -91.000 PHE 78 1.000 -10.919 1.964 -5.757 -99.200 -91.000 TYR 86 0.840 -34.566 -0.260 -12.274 -99.200 -91.000 PHE 91 1.000 -31.607 2.744 -6.195 -99.200 -91.000 PHE 95 1.000 -27.899 -5.420 -2.668 -99.200 -91.000 PHE 100 1.000 -30.438 -1.734 3.239 -99.200 -91.000 HIS 101 0.900 -31.678 8.488 3.405 -99.200 -91.000 TRP 104 1.040 -37.785 0.655 0.668 -99.200 -91.000 TRP6 104 1.020 -36.115 -0.922 1.250 -99.200 -91.000 TYR 123 0.840 -41.421 -12.823 -3.213 -99.200 -91.000 TYR 144 0.840 -34.918 -10.510 -8.260 -99.200 -91.000 TYR 151 0.840 -24.597 -6.513 -12.916 -99.200 -91.000 TRP 156 1.040 -24.782 -14.816 -14.479 -99.200 -91.000 TRP6 156 1.020 -22.944 -16.307 -14.462 -99.200 -91.000 PHE 166 1.000 -25.822 -20.417 -2.177 -99.200 -91.000 PHE 175 1.000 -30.077 -4.752 7.918 -99.200 -91.000 PHE 177 1.000 -26.982 5.411 7.203 -99.200 -91.000 TYR 181 0.840 -19.002 -5.184 -4.653 -99.200 -91.000 PHE 182 1.000 -14.175 -6.530 -3.053 -99.200 -91.000 TYR 186 0.840 -4.497 -7.012 5.963 -99.200 -91.000 TYR 194 0.840 -4.219 -5.457 -10.033 -99.200 -91.000 PHE 213 1.000 1.255 -27.335 -23.189 -99.200 -91.000 HIS 225 0.900 13.254 -33.487 -16.053 -99.200 -91.000 TYR 229 0.840 -3.641 -26.325 -19.711 -99.200 -91.000 TYR 236 0.840 -3.828 -30.961 -21.226 -99.200 -91.000 PHE 237 1.000 -7.545 -33.733 -20.559 -99.200 -91.000 TYR 239 0.840 -12.875 -26.835 -26.565 -99.200 -91.000 PHE 241 1.000 -15.009 -36.856 -21.966 -99.200 -91.000 TYR 246 0.840 -15.558 -20.215 -18.476 -99.200 -91.000 PHE 251 1.000 -13.944 -5.889 -20.576 -99.200 -91.000 HIS 256 0.900 -15.140 10.158 -23.694 -99.200 -91.000 PHE 258 1.000 -15.327 14.390 -20.956 -99.200 -91.000 PHE 261 1.000 -18.584 8.972 -19.098 -99.200 -91.000 PHE 269 1.000 -24.745 2.455 -16.566 -99.200 -91.000 TYR 276 0.840 -23.878 0.996 -21.271 -99.200 -91.000 HIS 282 0.900 -10.110 1.388 -17.297 -99.200 -91.000 HIS 284 0.900 -12.732 8.849 -11.115 -99.200 -91.000 PHE 285 1.000 -10.526 0.583 -10.913 -99.200 -91.000 TYR 287 0.840 -5.258 12.766 -7.003 -99.200 -91.000 HIS 292 0.900 -5.671 11.278 -20.613 -99.200 -91.000 TYR 299 0.840 -21.461 -2.865 -24.910 -99.200 -91.000 TRP 303 1.040 -15.711 -19.033 -24.426 -99.200 -91.000 TRP6 303 1.020 -15.865 -21.315 -25.049 -99.200 -91.000 TYR 310 0.840 -13.424 -12.039 -19.927 -99.200 -91.000 TYR 311 0.840 -18.144 -12.632 -15.088 -99.200 -91.000 PHE 322 1.000 -13.714 -29.018 -13.211 -99.200 -91.000 TYR 325 0.840 -13.651 -31.974 -20.763 -99.200 -91.000 PHE 337 1.000 -4.822 -30.568 -16.263 -99.200 -91.000 TYR 344 0.840 -16.908 -24.653 -15.678 -99.200 -91.000 TYR 346 0.840 -14.816 -14.551 -9.961 -99.200 -91.000 TYR 347 0.840 -9.134 -20.617 -7.684 -99.200 -91.000 HIS 350 0.900 -8.863 -13.356 -1.382 -99.200 -91.000 TYR 358 0.840 -1.700 -27.424 -1.326 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i8tA1 MET 1 HA -0.08 0.05 0.23 -0.75 4.52 3.96 1i8tA1 MET 1 HB2 -0.06 -0.06 0.03 -0.04 2.15 2.02 1i8tA1 MET 1 HB3 -0.03 -0.07 0.07 -0.04 2.03 1.96 1i8tA1 MET 1 HG2 -0.12 -0.07 -0.09 -0.04 2.63 2.31 1i8tA1 MET 1 HG3 -0.39 0.09 -0.32 -0.04 2.56 1.90 1i8tA1 MET 1 HE3 -0.53 0.02 -0.33 -0.04 2.10 1.22 1i8tA1 TYR 2 H 0.11 0.43 0.21 -0.55 8.29 8.48 1i8tA1 TYR 2 HA 0.00 0.07 0.61 -0.75 4.56 4.49 1i8tA1 TYR 2 HB2 -0.03 0.07 -0.01 -0.04 3.06 3.04 1i8tA1 TYR 2 HB3 0.01 0.03 -0.05 -0.04 2.98 2.93 1i8tA1 TYR 2 HD2 0.01 0.03 -0.29 -0.04 7.15 6.87 1i8tA1 TYR 2 HE2 0.01 0.02 -0.10 -0.04 6.85 6.74 1i8tA1 ASP 3 H 0.18 0.39 0.35 -0.55 8.40 8.77 1i8tA1 ASP 3 HA 0.12 0.07 0.68 -0.75 4.63 4.75 1i8tA1 ASP 3 HB2 0.21 0.08 0.18 -0.04 2.71 3.15 1i8tA1 ASP 3 HB3 -0.07 -0.00 0.07 -0.04 2.70 2.66 1i8tA1 TYR 4 H 0.22 0.46 0.24 -0.55 8.29 8.66 1i8tA1 TYR 4 HA 0.05 0.41 0.98 -0.75 4.56 5.24 1i8tA1 TYR 4 HB2 0.04 -0.04 -0.04 -0.04 3.06 2.98 1i8tA1 TYR 4 HB3 0.01 -0.04 -0.15 -0.04 2.98 2.75 1i8tA1 TYR 4 HD2 0.04 -0.04 -0.22 -0.04 7.15 6.89 1i8tA1 TYR 4 HE2 0.03 0.01 -0.10 -0.04 6.85 6.75 1i8tA1 ILE 5 H 0.06 0.60 0.30 -0.55 8.25 8.66 1i8tA1 ILE 5 HA -0.11 0.23 1.00 -0.75 4.18 4.55 1i8tA1 ILE 5 HB -0.02 0.07 0.08 -0.04 1.89 1.98 1i8tA1 ILE 5 HG12 -0.22 -0.02 0.01 -0.04 1.49 1.22 1i8tA1 ILE 5 HG13 -0.07 0.03 -0.24 -0.04 1.21 0.88 1i8tA1 ILE 5 HG23 -0.09 -0.04 -0.24 -0.04 0.93 0.52 1i8tA1 ILE 5 HD13 0.01 0.01 -0.12 -0.04 0.88 0.74 1i8tA1 ILE 6 H -0.07 0.91 0.37 -0.55 8.25 8.91 1i8tA1 ILE 6 HA -0.06 0.21 1.14 -0.75 4.18 4.72 1i8tA1 ILE 6 HB -0.04 -0.01 0.10 -0.04 1.89 1.89 1i8tA1 ILE 6 HG12 0.01 0.01 -0.11 -0.04 1.49 1.35 1i8tA1 ILE 6 HG13 0.03 -0.03 -0.36 -0.04 1.21 0.80 1i8tA1 ILE 6 HG23 -0.02 0.02 -0.13 -0.04 0.93 0.77 1i8tA1 ILE 6 HD13 -0.04 0.02 -0.18 -0.04 0.88 0.65 1i8tA1 VAL 7 H -0.17 0.75 0.39 -0.55 8.24 8.66 1i8tA1 VAL 7 HA -0.15 0.17 0.87 -0.75 4.13 4.26 1i8tA1 VAL 7 HB -0.28 -0.17 0.38 -0.04 2.12 2.01 1i8tA1 VAL 7 HG13 -0.08 -0.03 -0.02 -0.04 0.97 0.80 1i8tA1 VAL 7 HG23 -0.78 0.05 -0.05 -0.04 0.95 0.13 1i8tA1 GLY 8 H -0.09 0.85 0.35 -0.55 8.43 8.99 1i8tA1 GLY 8 HA2 -0.09 -0.12 0.50 -0.51 4.01 3.79 1i8tA1 GLY 8 HA3 -0.12 0.12 0.88 -0.51 4.01 4.38 1i8tA1 SER 9 H -0.06 0.09 0.09 -0.55 8.46 8.03 1i8tA1 SER 9 HA -0.02 0.33 0.77 -0.75 4.49 4.82 1i8tA1 SER 9 HB2 -0.01 0.06 0.15 -0.04 3.95 4.11 1i8tA1 SER 9 HB3 -0.03 0.14 -0.09 -0.04 3.93 3.91 1i8tA1 GLY 10 H -0.01 0.11 -0.38 -0.55 8.43 7.60 1i8tA1 GLY 10 HA2 0.02 0.17 0.20 -0.51 4.01 3.89 1i8tA1 GLY 10 HA3 0.02 -0.01 0.26 -0.51 4.01 3.76 1i8tA1 LEU 11 H 0.05 0.16 0.08 -0.55 8.37 8.12 1i8tA1 LEU 11 HA 0.05 0.17 0.32 -0.75 4.35 4.13 1i8tA1 LEU 11 HB2 0.07 -0.07 0.11 -0.04 1.64 1.70 1i8tA1 LEU 11 HB3 0.05 0.06 -0.10 -0.04 1.64 1.62 1i8tA1 LEU 11 HG 0.05 -0.00 0.05 -0.04 1.64 1.70 1i8tA1 LEU 11 HD13 0.12 0.02 0.01 -0.04 0.93 1.04 1i8tA1 LEU 11 HD23 0.10 0.03 -0.04 -0.04 0.89 0.95 1i8tA1 PHE 12 H 0.17 0.00 -0.20 -0.55 8.34 7.76 1i8tA1 PHE 12 HA -0.02 0.14 0.29 -0.75 4.62 4.28 1i8tA1 PHE 12 HB2 0.00 -0.13 0.06 -0.04 3.15 3.03 1i8tA1 PHE 12 HB3 -0.03 0.04 -0.05 -0.04 3.06 2.98 1i8tA1 PHE 12 HD2 -0.02 -0.02 -0.24 -0.04 7.28 6.96 1i8tA1 PHE 12 HE2 0.03 0.06 -0.18 -0.04 7.38 7.25 1i8tA1 PHE 12 HZ 0.07 0.16 -0.16 -0.04 7.32 7.34 1i8tA1 GLY 13 H 0.14 -0.05 -0.29 -0.55 8.43 7.67 1i8tA1 GLY 13 HA2 0.09 0.11 0.34 -0.51 4.01 4.03 1i8tA1 GLY 13 HA3 0.04 0.31 0.21 -0.51 4.01 4.06 1i8tA1 ALA 14 H 0.02 0.53 -0.29 -0.55 8.40 8.11 1i8tA1 ALA 14 HA -0.01 0.09 0.27 -0.75 4.34 3.94 1i8tA1 ALA 14 HB3 0.02 -0.01 -0.07 -0.04 1.41 1.31 1i8tA1 VAL 15 H -0.05 0.46 -0.31 -0.55 8.24 7.79 1i8tA1 VAL 15 HA 0.04 0.08 0.41 -0.75 4.13 3.91 1i8tA1 VAL 15 HB -0.19 0.07 0.12 -0.04 2.12 2.07 1i8tA1 VAL 15 HG13 -0.15 0.02 -0.21 -0.04 0.97 0.58 1i8tA1 VAL 15 HG23 0.04 -0.02 0.00 -0.04 0.95 0.93 1i8tA1 CYS 16 H -0.16 0.43 -0.16 -0.55 8.50 8.07 1i8tA1 CYS 16 HA -0.15 0.04 0.35 -0.75 4.58 4.07 1i8tA1 CYS 16 HB2 -0.06 0.08 0.09 -0.04 2.97 3.03 1i8tA1 CYS 16 HB3 -0.12 0.01 -0.04 -0.04 2.97 2.78 1i8tA1 ALA 17 H -0.05 0.45 -0.38 -0.55 8.40 7.88 1i8tA1 ALA 17 HA -0.04 -0.01 0.30 -0.75 4.34 3.85 1i8tA1 ALA 17 HB3 -0.02 0.03 -0.03 -0.04 1.41 1.35 1i8tA1 ASN 18 H -0.01 0.37 -0.20 -0.55 8.53 8.15 1i8tA1 ASN 18 HA -0.01 0.22 0.46 -0.75 4.76 4.69 1i8tA1 ASN 18 HB2 0.00 0.05 0.18 -0.04 2.88 3.08 1i8tA1 ASN 18 HB3 0.07 -0.04 0.11 -0.04 2.79 2.88 1i8tA1 ASN 18 HD21 -0.20 -0.01 -0.07 -0.04 7.03 6.71 1i8tA1 ASN 18 HD22 0.07 -0.09 -0.08 -0.04 7.74 7.60 1i8tA1 GLU 19 H -0.01 0.40 -0.28 -0.55 8.60 8.16 1i8tA1 GLU 19 HA 0.03 0.09 0.58 -0.75 4.29 4.23 1i8tA1 GLU 19 HB2 -0.06 0.07 0.10 -0.04 2.09 2.17 1i8tA1 GLU 19 HB3 -0.03 -0.03 -0.05 -0.04 1.99 1.84 1i8tA1 GLU 19 HG2 0.03 0.09 -0.04 -0.04 2.34 2.39 1i8tA1 GLU 19 HG3 -0.03 -0.08 -0.04 -0.04 2.34 2.15 1i8tA1 LEU 20 H -0.07 0.72 0.05 -0.55 8.37 8.53 1i8tA1 LEU 20 HA -0.05 0.03 0.44 -0.75 4.35 4.01 1i8tA1 LEU 20 HB2 -0.08 0.07 0.07 -0.04 1.64 1.66 1i8tA1 LEU 20 HB3 -0.06 -0.05 -0.07 -0.04 1.64 1.42 1i8tA1 LEU 20 HG -0.21 0.02 0.06 -0.04 1.64 1.47 1i8tA1 LEU 20 HD13 -0.47 -0.03 -0.17 -0.04 0.93 0.22 1i8tA1 LEU 20 HD23 -0.30 -0.01 -0.04 -0.04 0.89 0.50 1i8tA1 LYS 21 H -0.01 0.60 -0.26 -0.55 8.42 8.19 1i8tA1 LYS 21 HA 0.03 0.09 0.42 -0.75 4.32 4.11 1i8tA1 LYS 21 HB2 0.02 -0.03 0.10 -0.04 1.87 1.92 1i8tA1 LYS 21 HB3 0.01 0.01 0.10 -0.04 1.79 1.87 1i8tA1 LYS 21 HG2 -0.00 0.11 0.05 -0.04 1.46 1.58 1i8tA1 LYS 21 HG3 -0.00 -0.08 -0.25 -0.04 1.46 1.09 1i8tA1 LYS 21 HD2 -0.00 -0.01 -0.06 -0.04 1.69 1.58 1i8tA1 LYS 21 HD3 -0.00 -0.02 -0.13 -0.04 1.68 1.48 1i8tA1 LYS 21 HE2 -0.02 0.00 0.11 -0.04 2.99 3.05 1i8tA1 LYS 21 HE3 -0.02 -0.15 -0.01 -0.04 2.99 2.78 1i8tA1 LYS 22 H 0.00 0.33 -0.59 -0.55 8.42 7.61 1i8tA1 LYS 22 HA 0.01 0.12 0.73 -0.75 4.32 4.42 1i8tA1 LYS 22 HB2 0.01 0.12 0.13 -0.04 1.87 2.09 1i8tA1 LYS 22 HB3 0.01 -0.09 0.10 -0.04 1.79 1.76 1i8tA1 LYS 22 HG2 -0.00 -0.05 0.01 -0.04 1.46 1.38 1i8tA1 LYS 22 HG3 -0.00 0.13 -0.02 -0.04 1.46 1.53 1i8tA1 LYS 22 HD2 0.00 -0.10 0.02 -0.04 1.69 1.57 1i8tA1 LYS 22 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.61 1i8tA1 LYS 22 HE2 0.02 0.56 0.09 -0.04 2.99 3.61 1i8tA1 LYS 22 HE3 0.03 -0.07 0.05 -0.04 2.99 2.96 1i8tA1 LEU 23 H 0.01 0.33 -0.26 -0.55 8.37 7.91 1i8tA1 LEU 23 HA 0.01 0.11 0.69 -0.75 4.35 4.41 1i8tA1 LEU 23 HB2 0.01 0.04 0.12 -0.04 1.64 1.77 1i8tA1 LEU 23 HB3 0.01 -0.04 0.16 -0.04 1.64 1.74 1i8tA1 LEU 23 HG -0.01 0.19 -0.03 -0.04 1.64 1.76 1i8tA1 LEU 23 HD13 -0.02 -0.03 -0.06 -0.04 0.93 0.78 1i8tA1 LEU 23 HD23 0.00 -0.00 -0.08 -0.04 0.89 0.77 1i8tA1 ASN 24 H 0.02 0.21 -0.74 -0.55 8.53 7.47 1i8tA1 ASN 24 HA 0.03 0.08 0.22 -0.75 4.76 4.33 1i8tA1 ASN 24 HB2 0.02 -0.02 -0.16 -0.04 2.88 2.68 1i8tA1 ASN 24 HB3 0.02 0.17 -0.05 -0.04 2.79 2.89 1i8tA1 ASN 24 HD21 0.01 -0.06 0.05 -0.04 7.03 7.00 1i8tA1 ASN 24 HD22 0.02 0.02 0.04 -0.04 7.74 7.78 1i8tA1 LYS 25 H 0.05 0.36 -0.20 -0.55 8.42 8.08 1i8tA1 LYS 25 HA 0.11 0.11 0.75 -0.75 4.32 4.53 1i8tA1 LYS 25 HB2 0.11 0.00 -0.06 -0.04 1.87 1.88 1i8tA1 LYS 25 HB3 0.30 -0.06 -0.07 -0.04 1.79 1.92 1i8tA1 LYS 25 HG2 0.07 0.08 -0.17 -0.04 1.46 1.41 1i8tA1 LYS 25 HG3 0.14 -0.06 -0.05 -0.04 1.46 1.45 1i8tA1 LYS 25 HD2 0.21 -0.06 -0.00 -0.04 1.69 1.79 1i8tA1 LYS 25 HD3 0.10 0.10 -0.13 -0.04 1.68 1.70 1i8tA1 LYS 25 HE2 0.07 0.08 -0.03 -0.04 2.99 3.06 1i8tA1 LYS 25 HE3 0.15 -0.04 -0.05 -0.04 2.99 3.01 1i8tA1 LYS 26 H 0.12 0.14 0.19 -0.55 8.42 8.32 1i8tA1 LYS 26 HA 0.12 0.13 0.60 -0.75 4.32 4.41 1i8tA1 LYS 26 HB2 0.02 0.07 0.15 -0.04 1.87 2.07 1i8tA1 LYS 26 HB3 0.06 -0.13 0.27 -0.04 1.79 1.95 1i8tA1 LYS 26 HG2 -0.00 -0.05 -0.15 -0.04 1.46 1.22 1i8tA1 LYS 26 HG3 0.04 0.01 0.07 -0.04 1.46 1.54 1i8tA1 LYS 26 HD2 -0.36 -0.04 -0.05 -0.04 1.69 1.21 1i8tA1 LYS 26 HD3 -0.13 -0.01 0.00 -0.04 1.68 1.50 1i8tA1 LYS 26 HE2 -0.64 -0.12 -0.40 -0.04 2.99 1.79 1i8tA1 LYS 26 HE3 -0.34 0.01 -0.13 -0.04 2.99 2.49 1i8tA1 VAL 27 H 0.20 0.22 0.27 -0.55 8.24 8.38 1i8tA1 VAL 27 HA 0.21 0.29 1.21 -0.75 4.13 5.07 1i8tA1 VAL 27 HB 0.07 0.03 0.06 -0.04 2.12 2.25 1i8tA1 VAL 27 HG13 0.02 -0.03 -0.25 -0.04 0.97 0.67 1i8tA1 VAL 27 HG23 0.12 0.06 -0.36 -0.04 0.95 0.73 1i8tA1 LEU 28 H -0.15 0.63 0.39 -0.55 8.37 8.70 1i8tA1 LEU 28 HA -0.24 0.26 1.04 -0.75 4.35 4.65 1i8tA1 LEU 28 HB2 -1.82 0.04 -0.04 -0.04 1.64 -0.23 1i8tA1 LEU 28 HB3 -0.70 -0.01 0.15 -0.04 1.64 1.04 1i8tA1 LEU 28 HG -0.23 -0.08 -0.46 -0.04 1.64 0.84 1i8tA1 LEU 28 HD13 -0.16 0.02 -0.11 -0.04 0.93 0.64 1i8tA1 LEU 28 HD23 -0.25 -0.00 -0.10 -0.04 0.89 0.49 1i8tA1 VAL 29 H -0.10 0.79 0.33 -0.55 8.24 8.71 1i8tA1 VAL 29 HA -0.08 0.25 1.08 -0.75 4.13 4.62 1i8tA1 VAL 29 HB -0.04 -0.02 0.13 -0.04 2.12 2.14 1i8tA1 VAL 29 HG13 -0.04 -0.02 -0.27 -0.04 0.97 0.60 1i8tA1 VAL 29 HG23 -0.03 0.02 -0.15 -0.04 0.95 0.75 1i8tA1 ILE 30 H -0.08 0.74 0.34 -0.55 8.25 8.70 1i8tA1 ILE 30 HA -0.04 0.25 0.97 -0.75 4.18 4.60 1i8tA1 ILE 30 HB -0.05 -0.02 0.06 -0.04 1.89 1.84 1i8tA1 ILE 30 HG12 -0.02 0.06 -0.07 -0.04 1.49 1.42 1i8tA1 ILE 30 HG13 -0.07 -0.00 -0.40 -0.04 1.21 0.70 1i8tA1 ILE 30 HG23 0.04 -0.04 -0.21 -0.04 0.93 0.69 1i8tA1 ILE 30 HD13 0.04 0.00 -0.14 -0.04 0.88 0.75 1i8tA1 GLU 31 H -0.04 0.82 0.32 -0.55 8.60 9.15 1i8tA1 GLU 31 HA -0.07 -0.08 0.94 -0.75 4.29 4.33 1i8tA1 GLU 31 HB2 -0.07 -0.09 -0.08 -0.04 2.09 1.82 1i8tA1 GLU 31 HB3 -0.07 0.19 0.06 -0.04 1.99 2.13 1i8tA1 GLU 31 HG2 -0.13 0.15 -0.05 -0.04 2.34 2.27 1i8tA1 GLU 31 HG3 -0.14 0.11 -0.13 -0.04 2.34 2.14 1i8tA1 LYS 32 H -0.06 0.03 0.18 -0.55 8.42 8.01 1i8tA1 LYS 32 HA -0.03 0.08 0.27 -0.75 4.32 3.89 1i8tA1 LYS 32 HB2 -0.02 0.04 -0.11 -0.04 1.87 1.74 1i8tA1 LYS 32 HB3 -0.00 -0.03 -0.02 -0.04 1.79 1.70 1i8tA1 LYS 32 HG2 -0.06 -0.10 0.10 -0.04 1.46 1.36 1i8tA1 LYS 32 HG3 -0.07 0.05 -0.17 -0.04 1.46 1.23 1i8tA1 LYS 32 HD2 -0.01 0.07 -0.06 -0.04 1.69 1.65 1i8tA1 LYS 32 HD3 0.00 -0.06 0.01 -0.04 1.68 1.59 1i8tA1 LYS 32 HE2 -0.06 -0.06 0.02 -0.04 2.99 2.85 1i8tA1 LYS 32 HE3 -0.05 0.04 -0.03 -0.04 2.99 2.91 1i8tA1 ARG 33 H -0.15 -0.06 -0.05 -0.55 8.46 7.65 1i8tA1 ARG 33 HA -0.14 0.20 0.56 -0.75 4.34 4.20 1i8tA1 ARG 33 HB2 -0.44 0.09 0.10 -0.04 1.90 1.61 1i8tA1 ARG 33 HB3 -0.59 -0.04 0.13 -0.04 1.80 1.26 1i8tA1 ARG 33 HG2 -0.20 -0.11 0.03 -0.04 1.67 1.35 1i8tA1 ARG 33 HG3 -0.30 0.05 0.00 -0.04 1.67 1.37 1i8tA1 ARG 33 HD2 -0.10 0.04 -0.11 -0.04 3.22 3.01 1i8tA1 ARG 33 HD3 -0.09 0.03 -0.05 -0.04 3.22 3.07 1i8tA1 ASN 34 H -0.18 0.17 0.13 -0.55 8.53 8.11 1i8tA1 ASN 34 HA -0.07 0.12 0.55 -0.75 4.76 4.61 1i8tA1 ASN 34 HB2 -0.01 0.05 0.17 -0.04 2.88 3.04 1i8tA1 ASN 34 HB3 -0.03 0.03 0.10 -0.04 2.79 2.85 1i8tA1 ASN 34 HD21 0.08 -0.00 -0.06 -0.04 7.03 7.00 1i8tA1 ASN 34 HD22 0.03 0.03 0.00 -0.04 7.74 7.76 1i8tA1 HIS 35 H -0.47 0.11 -0.37 -0.55 8.41 7.14 1i8tA1 HIS 35 HA -0.11 0.17 0.53 -0.75 4.63 4.46 1i8tA1 HIS 35 HB2 -0.51 0.02 0.11 -0.04 3.26 2.85 1i8tA1 HIS 35 HB3 -0.31 0.09 -0.12 -0.04 3.20 2.82 1i8tA1 HIS 35 HD2 -0.24 0.02 -0.11 -0.04 6.97 6.59 1i8tA1 HIS 35 HE1 -0.05 0.01 -0.14 -0.04 7.75 7.53 1i8tA1 ILE 36 H 0.07 0.17 0.09 -0.55 8.25 8.03 1i8tA1 ILE 36 HA -0.03 0.06 0.67 -0.75 4.18 4.13 1i8tA1 ILE 36 HB 0.03 0.01 0.14 -0.04 1.89 2.02 1i8tA1 ILE 36 HG12 0.10 -0.05 0.02 -0.04 1.49 1.53 1i8tA1 ILE 36 HG13 0.13 -0.03 -0.37 -0.04 1.21 0.90 1i8tA1 ILE 36 HG23 0.00 0.03 -0.08 -0.04 0.93 0.84 1i8tA1 ILE 36 HD13 0.04 0.05 -0.14 -0.04 0.88 0.79 1i8tA1 GLY 37 H 0.05 0.53 0.17 -0.55 8.43 8.63 1i8tA1 GLY 37 HA2 0.08 0.06 0.33 -0.51 4.01 3.97 1i8tA1 GLY 37 HA3 0.19 0.13 0.51 -0.51 4.01 4.33 1i8tA1 GLY 38 H 0.05 0.14 -0.38 -0.55 8.43 7.70 1i8tA1 GLY 38 HA2 -0.04 0.09 0.25 -0.51 4.01 3.80 1i8tA1 GLY 38 HA3 -0.01 -0.10 0.46 -0.51 4.01 3.85 1i8tA1 ASN 39 H -0.02 0.07 0.21 -0.55 8.53 8.25 1i8tA1 ASN 39 HA -0.06 0.13 0.36 -0.75 4.76 4.44 1i8tA1 ASN 39 HB2 0.02 -0.02 0.19 -0.04 2.88 3.03 1i8tA1 ASN 39 HB3 0.10 -0.06 0.12 -0.04 2.79 2.91 1i8tA1 ASN 39 HD21 0.59 0.18 0.11 -0.04 7.03 7.87 1i8tA1 ASN 39 HD22 0.32 -0.08 0.09 -0.04 7.74 8.02 1i8tA1 ALA 40 H -0.05 0.16 -0.37 -0.55 8.40 7.59 1i8tA1 ALA 40 HA -0.96 0.21 0.61 -0.75 4.34 3.45 1i8tA1 ALA 40 HB3 -0.31 -0.01 0.04 -0.04 1.41 1.10 1i8tA1 TYR 41 H 0.17 0.44 -0.43 -0.55 8.29 7.92 1i8tA1 TYR 41 HA -0.05 -0.11 0.32 -0.75 4.56 3.97 1i8tA1 TYR 41 HB2 0.12 0.05 0.03 -0.04 3.06 3.22 1i8tA1 TYR 41 HB3 0.21 0.01 -0.01 -0.04 2.98 3.14 1i8tA1 TYR 41 HD2 -0.21 -0.03 -0.06 -0.04 7.15 6.81 1i8tA1 TYR 41 HE2 -0.21 -0.03 -0.05 -0.04 6.85 6.51 1i8tA1 THR 42 H -0.49 0.06 0.26 -0.55 8.28 7.57 1i8tA1 THR 42 HA -0.44 0.39 1.10 -0.75 4.39 4.68 1i8tA1 THR 42 HB -0.22 -0.01 -0.07 -0.04 4.32 3.99 1i8tA1 THR 42 HG23 -0.25 0.08 -0.11 -0.04 1.22 0.89 1i8tA1 GLU 43 H -0.35 0.43 0.31 -0.55 8.60 8.45 1i8tA1 GLU 43 HA -0.30 0.13 0.88 -0.75 4.29 4.24 1i8tA1 GLU 43 HB2 -0.44 0.01 -0.21 -0.04 2.09 1.41 1i8tA1 GLU 43 HB3 -0.25 -0.01 0.06 -0.04 1.99 1.75 1i8tA1 GLU 43 HG2 -0.10 0.09 -0.15 -0.04 2.34 2.15 1i8tA1 GLU 43 HG3 -0.04 0.01 0.03 -0.04 2.34 2.30 1i8tA1 ASP 44 H -0.12 0.18 0.13 -0.55 8.40 8.03 1i8tA1 ASP 44 HA -0.10 0.20 0.53 -0.75 4.63 4.51 1i8tA1 ASP 44 HB2 -0.08 0.04 -0.04 -0.04 2.71 2.59 1i8tA1 ASP 44 HB3 -0.07 0.04 0.11 -0.04 2.70 2.74 1i8tA1 CYS 45 H -0.06 0.70 0.14 -0.55 8.50 8.74 1i8tA1 CYS 45 HA -0.05 0.17 0.85 -0.75 4.58 4.79 1i8tA1 CYS 45 HB2 -0.08 0.04 -0.04 -0.04 2.97 2.85 1i8tA1 CYS 45 HB3 -0.04 0.03 0.15 -0.04 2.97 3.07 1i8tA1 GLU 46 H -0.04 0.22 -0.02 -0.55 8.60 8.21 1i8tA1 GLU 46 HA -0.04 0.06 0.30 -0.75 4.29 3.86 1i8tA1 GLU 46 HB2 -0.15 0.04 -0.27 -0.04 2.09 1.66 1i8tA1 GLU 46 HB3 -0.06 0.03 0.24 -0.04 1.99 2.16 1i8tA1 GLU 46 HG2 -0.09 0.02 0.06 -0.04 2.34 2.29 1i8tA1 GLU 46 HG3 -0.16 -0.00 -0.04 -0.04 2.34 2.10 1i8tA1 GLY 47 H -0.02 0.02 -0.32 -0.55 8.43 7.56 1i8tA1 GLY 47 HA2 -0.03 0.01 0.24 -0.51 4.01 3.72 1i8tA1 GLY 47 HA3 -0.01 0.24 0.68 -0.51 4.01 4.42 1i8tA1 ILE 48 H 0.00 0.50 -0.43 -0.55 8.25 7.77 1i8tA1 ILE 48 HA -0.06 0.25 0.87 -0.75 4.18 4.48 1i8tA1 ILE 48 HB -0.06 -0.01 0.06 -0.04 1.89 1.84 1i8tA1 ILE 48 HG12 -0.15 0.06 -0.14 -0.04 1.49 1.22 1i8tA1 ILE 48 HG13 -0.08 0.12 -0.14 -0.04 1.21 1.07 1i8tA1 ILE 48 HG23 -0.06 -0.00 -0.25 -0.04 0.93 0.58 1i8tA1 ILE 48 HD13 -0.42 -0.00 -0.04 -0.04 0.88 0.38 1i8tA1 GLN 49 H -0.03 0.27 0.06 -0.55 8.47 8.22 1i8tA1 GLN 49 HA -0.09 0.03 0.31 -0.75 4.36 3.86 1i8tA1 GLN 49 HB2 -0.05 0.06 -0.02 -0.04 2.15 2.10 1i8tA1 GLN 49 HB3 0.01 0.02 0.04 -0.04 2.02 2.05 1i8tA1 GLN 49 HG2 -0.13 -0.03 -0.34 -0.04 2.40 1.87 1i8tA1 GLN 49 HG3 -0.11 -0.07 -0.18 -0.04 2.39 1.98 1i8tA1 GLN 49 HE21 -0.10 -0.01 -0.15 -0.04 6.97 6.68 1i8tA1 GLN 49 HE22 -0.08 0.01 -0.22 -0.04 7.69 7.35 1i8tA1 ILE 50 H -0.16 0.69 0.26 -0.55 8.25 8.49 1i8tA1 ILE 50 HA -0.17 0.11 0.88 -0.75 4.18 4.25 1i8tA1 ILE 50 HB -0.30 0.10 0.16 -0.04 1.89 1.80 1i8tA1 ILE 50 HG12 -0.51 -0.06 -0.13 -0.04 1.49 0.75 1i8tA1 ILE 50 HG13 -0.20 0.09 -0.29 -0.04 1.21 0.76 1i8tA1 ILE 50 HG23 -0.87 -0.02 -0.31 -0.04 0.93 -0.31 1i8tA1 ILE 50 HD13 -0.21 0.00 -0.09 -0.04 0.88 0.54 1i8tA1 HIS 51 H 0.64 0.16 0.07 -0.55 8.41 8.73 1i8tA1 HIS 51 HA -0.10 0.16 0.60 -0.75 4.63 4.53 1i8tA1 HIS 51 HB2 0.23 -0.09 0.05 -0.04 3.26 3.41 1i8tA1 HIS 51 HB3 0.05 0.37 0.00 -0.04 3.20 3.58 1i8tA1 HIS 51 HD2 0.06 -0.05 -0.27 -0.04 6.97 6.66 1i8tA1 HIS 51 HE1 -0.67 0.18 0.09 -0.04 7.75 7.31 1i8tA1 LYS 52 H -0.28 0.43 0.22 -0.55 8.42 8.23 1i8tA1 LYS 52 HA -0.38 -0.02 0.21 -0.75 4.32 3.37 1i8tA1 LYS 52 HB2 -0.56 0.15 -0.01 -0.04 1.87 1.41 1i8tA1 LYS 52 HB3 -0.91 -0.03 -0.08 -0.04 1.79 0.73 1i8tA1 LYS 52 HG2 -0.39 0.07 0.01 -0.04 1.46 1.12 1i8tA1 LYS 52 HG3 -0.23 -0.03 -0.14 -0.04 1.46 1.02 1i8tA1 LYS 52 HD2 -0.27 -0.03 -0.09 -0.04 1.69 1.26 1i8tA1 LYS 52 HD3 -0.19 -0.02 -0.07 -0.04 1.68 1.36 1i8tA1 LYS 52 HE2 -0.10 -0.01 -0.06 -0.04 2.99 2.78 1i8tA1 LYS 52 HE3 -0.30 0.02 -0.01 -0.04 2.99 2.65 1i8tA1 TYR 53 H -0.16 0.23 -0.30 -0.55 8.29 7.51 1i8tA1 TYR 53 HA -0.60 0.19 0.90 -0.75 4.56 4.30 1i8tA1 TYR 53 HB2 0.11 0.24 0.20 -0.04 3.06 3.56 1i8tA1 TYR 53 HB3 0.33 -0.04 0.17 -0.04 2.98 3.39 1i8tA1 TYR 53 HD2 0.22 0.08 -0.08 -0.04 7.15 7.34 1i8tA1 TYR 53 HE2 0.21 -0.00 -0.09 -0.04 6.85 6.92 1i8tA1 GLY 54 H -0.52 0.25 -0.29 -0.55 8.43 7.32 1i8tA1 GLY 54 HA2 0.09 -0.06 0.26 -0.51 4.01 3.80 1i8tA1 GLY 54 HA3 0.19 0.23 0.73 -0.51 4.01 4.64 1i8tA1 ALA 55 H 0.19 0.09 0.06 -0.55 8.40 8.20 1i8tA1 ALA 55 HA 0.22 0.00 0.40 -0.75 4.34 4.20 1i8tA1 ALA 55 HB3 0.30 0.01 0.01 -0.04 1.41 1.68 1i8tA1 HIS 56 H 0.49 0.14 0.12 -0.55 8.41 8.62 1i8tA1 HIS 56 HA 0.12 0.19 0.93 -0.75 4.63 5.11 1i8tA1 HIS 56 HB2 -0.31 -0.01 0.13 -0.04 3.26 3.03 1i8tA1 HIS 56 HB3 -0.38 -0.08 -0.02 -0.04 3.20 2.68 1i8tA1 HIS 56 HD2 -0.13 -0.15 -0.06 -0.04 6.97 6.58 1i8tA1 HIS 56 HE1 0.11 0.22 -0.19 -0.04 7.75 7.85 1i8tA1 ILE 57 H 0.24 0.23 0.05 -0.55 8.25 8.23 1i8tA1 ILE 57 HA 0.37 0.21 0.99 -0.75 4.18 5.00 1i8tA1 ILE 57 HB 0.57 -0.02 0.04 -0.04 1.89 2.45 1i8tA1 ILE 57 HG12 0.71 -0.01 -0.12 -0.04 1.49 2.03 1i8tA1 ILE 57 HG13 0.21 0.06 -0.26 -0.04 1.21 1.17 1i8tA1 ILE 57 HG23 0.60 0.02 -0.15 -0.04 0.93 1.35 1i8tA1 ILE 57 HD13 0.34 -0.02 -0.21 -0.04 0.88 0.94 1i8tA1 PHE 58 H 0.64 0.40 0.25 -0.55 8.34 9.07 1i8tA1 PHE 58 HA 0.26 -0.03 0.64 -0.75 4.62 4.73 1i8tA1 PHE 58 HB2 0.64 0.00 0.11 -0.04 3.15 3.86 1i8tA1 PHE 58 HB3 0.65 0.11 0.10 -0.04 3.06 3.88 1i8tA1 PHE 58 HD2 0.44 0.00 -0.20 -0.04 7.28 7.48 1i8tA1 PHE 58 HE2 0.20 -0.02 -0.22 -0.04 7.38 7.30 1i8tA1 PHE 58 HZ 0.10 0.01 -0.17 -0.04 7.32 7.22 1i8tA1 HIS 59 H -0.81 0.10 0.24 -0.55 8.41 7.40 1i8tA1 HIS 59 HA -0.00 0.32 0.72 -0.75 4.63 4.90 1i8tA1 HIS 59 HB2 -0.26 0.03 0.10 -0.04 3.26 3.09 1i8tA1 HIS 59 HB3 -0.39 0.10 -0.20 -0.04 3.20 2.66 1i8tA1 HIS 59 HD2 -0.66 0.28 -0.00 -0.04 6.97 6.54 1i8tA1 HIS 59 HE1 0.08 0.02 0.02 -0.04 7.75 7.82 1i8tA1 THR 60 H -0.09 0.72 0.30 -0.55 8.28 8.66 1i8tA1 THR 60 HA -0.73 0.11 0.65 -0.75 4.39 3.66 1i8tA1 THR 60 HB -0.26 0.07 -0.21 -0.04 4.32 3.88 1i8tA1 THR 60 HG23 0.31 0.02 -0.26 -0.04 1.22 1.25 1i8tA1 ASN 61 H -0.10 0.16 0.20 -0.55 8.53 8.24 1i8tA1 ASN 61 HA -0.01 0.11 0.93 -0.75 4.76 5.04 1i8tA1 ASN 61 HB2 0.00 0.01 0.08 -0.04 2.88 2.93 1i8tA1 ASN 61 HB3 0.02 0.08 0.13 -0.04 2.79 2.97 1i8tA1 ASN 61 HD21 -0.01 0.09 -0.10 -0.04 7.03 6.98 1i8tA1 ASN 61 HD22 0.00 0.01 -0.03 -0.04 7.74 7.68 1i8tA1 ASP 62 H 0.07 -0.03 0.04 -0.55 8.40 7.93 1i8tA1 ASP 62 HA 0.13 0.21 0.71 -0.75 4.63 4.93 1i8tA1 ASP 62 HB2 0.11 0.06 0.11 -0.04 2.71 2.94 1i8tA1 ASP 62 HB3 0.13 -0.06 0.19 -0.04 2.70 2.92 1i8tA1 LYS 63 H 0.16 0.33 0.17 -0.55 8.42 8.53 1i8tA1 LYS 63 HA -0.33 0.07 0.32 -0.75 4.32 3.63 1i8tA1 LYS 63 HB2 0.19 0.09 0.09 -0.04 1.87 2.19 1i8tA1 LYS 63 HB3 0.11 0.02 0.08 -0.04 1.79 1.96 1i8tA1 LYS 63 HG2 0.03 -0.01 -0.15 -0.04 1.46 1.29 1i8tA1 LYS 63 HG3 -0.10 0.01 0.01 -0.04 1.46 1.33 1i8tA1 LYS 63 HD2 0.15 0.03 -0.01 -0.04 1.69 1.82 1i8tA1 LYS 63 HD3 0.10 0.01 -0.04 -0.04 1.68 1.71 1i8tA1 LYS 63 HE2 0.10 0.01 -0.03 -0.04 2.99 3.02 1i8tA1 LYS 63 HE3 0.09 0.03 -0.03 -0.04 2.99 3.05 1i8tA1 TYR 64 H 0.19 0.10 -0.16 -0.55 8.29 7.86 1i8tA1 TYR 64 HA 0.03 0.15 0.38 -0.75 4.56 4.36 1i8tA1 TYR 64 HB2 0.02 0.05 0.06 -0.04 3.06 3.16 1i8tA1 TYR 64 HB3 0.02 -0.07 0.02 -0.04 2.98 2.92 1i8tA1 TYR 64 HD2 -0.01 -0.03 -0.09 -0.04 7.15 6.99 1i8tA1 TYR 64 HE2 -0.05 0.04 -0.07 -0.04 6.85 6.73 1i8tA1 ILE 65 H 0.12 0.06 -0.29 -0.55 8.25 7.59 1i8tA1 ILE 65 HA -0.12 0.14 0.46 -0.75 4.18 3.90 1i8tA1 ILE 65 HB 0.15 -0.01 0.10 -0.04 1.89 2.08 1i8tA1 ILE 65 HG12 -0.04 0.07 -0.06 -0.04 1.49 1.42 1i8tA1 ILE 65 HG13 0.14 -0.04 -0.06 -0.04 1.21 1.22 1i8tA1 ILE 65 HG23 0.26 0.00 -0.11 -0.04 0.93 1.04 1i8tA1 ILE 65 HD13 0.08 0.01 0.02 -0.04 0.88 0.95 1i8tA1 TRP 66 H 0.14 0.45 -0.15 -0.55 7.97 7.86 1i8tA1 TRP 66 HA -0.21 0.01 0.36 -0.75 4.62 4.03 1i8tA1 TRP 66 HB2 -0.26 -0.07 -0.08 -0.04 3.23 2.77 1i8tA1 TRP 66 HB3 -0.60 0.07 0.04 -0.04 3.23 2.69 1i8tA1 TRP 66 HD1 -0.49 0.04 -0.17 -0.04 7.22 6.56 1i8tA1 TRP 66 HE1 -0.05 0.06 -0.09 -0.04 10.20 10.08 1i8tA1 TRP 66 HE3 0.09 -0.08 -0.19 -0.04 7.59 7.37 1i8tA1 TRP 66 HZ2 0.09 0.11 -0.10 -0.04 7.44 7.49 1i8tA1 TRP 66 HZ3 0.23 -0.02 -0.29 -0.04 7.13 7.01 1i8tA1 TRP 66 HH2 0.21 0.14 -0.39 -0.04 7.19 7.11 1i8tA1 ASP 67 H -0.07 0.57 -0.20 -0.55 8.40 8.14 1i8tA1 ASP 67 HA -0.32 0.04 0.43 -0.75 4.63 4.03 1i8tA1 ASP 67 HB2 -0.11 0.07 0.12 -0.04 2.71 2.75 1i8tA1 ASP 67 HB3 -0.11 0.01 -0.02 -0.04 2.70 2.54 1i8tA1 TYR 68 H -0.21 0.39 -0.28 -0.55 8.29 7.63 1i8tA1 TYR 68 HA -0.31 0.06 0.29 -0.75 4.56 3.85 1i8tA1 TYR 68 HB2 -0.63 0.10 0.11 -0.04 3.06 2.60 1i8tA1 TYR 68 HB3 -0.28 0.04 0.14 -0.04 2.98 2.84 1i8tA1 TYR 68 HD2 -0.21 -0.02 -0.11 -0.04 7.15 6.77 1i8tA1 TYR 68 HE2 -0.05 -0.00 -0.08 -0.04 6.85 6.67 1i8tA1 VAL 69 H -0.26 0.36 -0.20 -0.55 8.24 7.59 1i8tA1 VAL 69 HA -0.25 0.12 0.52 -0.75 4.13 3.76 1i8tA1 VAL 69 HB -0.23 -0.03 -0.02 -0.04 2.12 1.79 1i8tA1 VAL 69 HG13 -0.07 -0.01 -0.05 -0.04 0.97 0.79 1i8tA1 VAL 69 HG23 -1.21 0.05 0.02 -0.04 0.95 -0.23 1i8tA1 ASN 70 H -0.72 0.49 -0.11 -0.55 8.53 7.64 1i8tA1 ASN 70 HA -0.31 0.31 0.47 -0.75 4.76 4.48 1i8tA1 ASN 70 HB2 -0.73 0.12 0.15 -0.04 2.88 2.37 1i8tA1 ASN 70 HB3 -0.40 -0.04 -0.02 -0.04 2.79 2.29 1i8tA1 ASN 70 HD21 -3.91 -0.12 -0.06 -0.04 7.03 2.91 1i8tA1 ASN 70 HD22 -2.37 0.50 0.09 -0.04 7.74 5.92 1i8tA1 ASP 71 H -0.30 0.57 -0.40 -0.55 8.40 7.72 1i8tA1 ASP 71 HA -0.15 0.00 0.43 -0.75 4.63 4.15 1i8tA1 ASP 71 HB2 -0.25 0.15 0.06 -0.04 2.71 2.63 1i8tA1 ASP 71 HB3 -0.16 -0.05 0.01 -0.04 2.70 2.47 1i8tA1 LEU 72 H -0.21 0.33 -0.51 -0.55 8.37 7.43 1i8tA1 LEU 72 HA -0.14 0.12 0.72 -0.75 4.35 4.30 1i8tA1 LEU 72 HB2 -0.16 0.08 0.17 -0.04 1.64 1.68 1i8tA1 LEU 72 HB3 -0.13 -0.08 0.03 -0.04 1.64 1.41 1i8tA1 LEU 72 HG -0.34 0.11 -0.06 -0.04 1.64 1.31 1i8tA1 LEU 72 HD13 -0.30 -0.04 -0.06 -0.04 0.93 0.49 1i8tA1 LEU 72 HD23 -0.19 0.01 -0.10 -0.04 0.89 0.57 1i8tA1 VAL 73 H -0.09 0.52 0.12 -0.55 8.24 8.24 1i8tA1 VAL 73 HA -0.10 0.11 0.71 -0.75 4.13 4.10 1i8tA1 VAL 73 HB -0.15 -0.10 -0.06 -0.04 2.12 1.77 1i8tA1 VAL 73 HG13 -0.21 0.01 -0.07 -0.04 0.97 0.65 1i8tA1 VAL 73 HG23 -0.12 -0.03 -0.35 -0.04 0.95 0.41 1i8tA1 GLU 74 H -0.08 0.11 0.12 -0.55 8.60 8.22 1i8tA1 GLU 74 HA -0.02 0.14 0.61 -0.75 4.29 4.27 1i8tA1 GLU 74 HB2 0.00 0.04 0.10 -0.04 2.09 2.19 1i8tA1 GLU 74 HB3 -0.03 0.05 0.11 -0.04 1.99 2.07 1i8tA1 GLU 74 HG2 -0.05 0.00 0.10 -0.04 2.34 2.35 1i8tA1 GLU 74 HG3 -0.03 -0.09 -0.13 -0.04 2.34 2.06 1i8tA1 PHE 75 H 0.12 0.17 0.21 -0.55 8.34 8.29 1i8tA1 PHE 75 HA -0.10 0.13 0.90 -0.75 4.62 4.79 1i8tA1 PHE 75 HB2 -0.38 -0.00 0.04 -0.04 3.15 2.77 1i8tA1 PHE 75 HB3 0.07 0.04 -0.08 -0.04 3.06 3.06 1i8tA1 PHE 75 HD2 -0.16 0.06 -0.44 -0.04 7.28 6.71 1i8tA1 PHE 75 HE2 -0.30 0.05 -0.21 -0.04 7.38 6.87 1i8tA1 PHE 75 HZ -0.50 -0.05 -0.12 -0.04 7.32 6.60 1i8tA1 ASN 76 H 0.14 0.43 0.32 -0.55 8.53 8.88 1i8tA1 ASN 76 HA 0.17 0.20 0.77 -0.75 4.76 5.14 1i8tA1 ASN 76 HB2 0.17 -0.06 0.23 -0.04 2.88 3.18 1i8tA1 ASN 76 HB3 0.11 0.05 0.13 -0.04 2.79 3.04 1i8tA1 ASN 76 HD21 0.18 0.40 0.25 -0.04 7.03 7.82 1i8tA1 ASN 76 HD22 0.15 -0.05 0.14 -0.04 7.74 7.94 1i8tA1 ARG 77 H 0.20 0.14 0.12 -0.55 8.46 8.37 1i8tA1 ARG 77 HA 0.28 0.38 0.97 -0.75 4.34 5.22 1i8tA1 ARG 77 HB2 0.16 -0.00 0.06 -0.04 1.90 2.07 1i8tA1 ARG 77 HB3 0.13 -0.03 0.18 -0.04 1.80 2.03 1i8tA1 ARG 77 HG2 0.09 -0.01 0.11 -0.04 1.67 1.83 1i8tA1 ARG 77 HG3 0.13 0.07 0.08 -0.04 1.67 1.91 1i8tA1 ARG 77 HD2 0.09 -0.01 0.04 -0.04 3.22 3.30 1i8tA1 ARG 77 HD3 0.06 -0.03 0.06 -0.04 3.22 3.27 1i8tA1 PHE 78 H 0.42 -0.03 -0.25 -0.55 8.34 7.93 1i8tA1 PHE 78 HA 0.16 0.08 0.52 -0.75 4.62 4.62 1i8tA1 PHE 78 HB2 0.21 0.13 0.15 -0.04 3.15 3.60 1i8tA1 PHE 78 HB3 0.26 -0.14 0.04 -0.04 3.06 3.18 1i8tA1 PHE 78 HD2 0.25 -0.01 -0.17 -0.04 7.28 7.31 1i8tA1 PHE 78 HE2 0.20 -0.02 -0.13 -0.04 7.38 7.39 1i8tA1 PHE 78 HZ 0.11 -0.15 -0.06 -0.04 7.32 7.18 1i8tA1 THR 79 H -0.61 0.21 0.18 -0.55 8.28 7.51 1i8tA1 THR 79 HA -0.02 0.13 0.78 -0.75 4.39 4.53 1i8tA1 THR 79 HB -0.20 -0.02 0.11 -0.04 4.32 4.16 1i8tA1 THR 79 HG23 -0.06 0.01 -0.15 -0.04 1.22 0.98 1i8tA1 ASN 80 H 0.13 0.13 0.06 -0.55 8.53 8.30 1i8tA1 ASN 80 HA 0.03 0.04 0.54 -0.75 4.76 4.60 1i8tA1 ASN 80 HB2 0.49 -0.01 0.05 -0.04 2.88 3.37 1i8tA1 ASN 80 HB3 -0.01 -0.06 0.18 -0.04 2.79 2.87 1i8tA1 ASN 80 HD21 -0.34 0.01 -0.06 -0.04 7.03 6.60 1i8tA1 ASN 80 HD22 -0.40 -0.01 -0.04 -0.04 7.74 7.26 1i8tA1 SER 81 H -0.10 0.11 0.12 -0.55 8.46 8.05 1i8tA1 SER 81 HA -0.09 0.41 0.96 -0.75 4.49 5.02 1i8tA1 SER 81 HB2 -0.11 -0.09 0.19 -0.04 3.95 3.90 1i8tA1 SER 81 HB3 -0.09 0.02 0.20 -0.04 3.93 4.02 1i8tA1 PRO 82 HA -0.10 0.17 0.55 -0.51 4.44 4.55 1i8tA1 PRO 82 HB2 -0.23 0.02 -0.08 -0.04 2.28 1.95 1i8tA1 PRO 82 HB3 -0.21 -0.01 0.00 -0.04 2.02 1.77 1i8tA1 PRO 82 HG2 -1.11 0.05 -0.04 -0.04 2.03 0.89 1i8tA1 PRO 82 HG3 -0.39 -0.07 -0.03 -0.04 2.03 1.50 1i8tA1 PRO 82 HD2 -0.14 0.17 -0.04 -0.04 3.68 3.63 1i8tA1 PRO 82 HD3 -0.25 0.08 -0.50 -0.04 3.65 2.94 1i8tA1 LEU 83 H -0.10 0.36 0.45 -0.55 8.37 8.54 1i8tA1 LEU 83 HA -0.10 0.23 1.07 -0.75 4.35 4.79 1i8tA1 LEU 83 HB2 -0.11 -0.09 0.16 -0.04 1.64 1.57 1i8tA1 LEU 83 HB3 -0.10 0.03 0.11 -0.04 1.64 1.64 1i8tA1 LEU 83 HG -0.08 0.02 0.02 -0.04 1.64 1.55 1i8tA1 LEU 83 HD13 -0.08 -0.01 -0.05 -0.04 0.93 0.75 1i8tA1 LEU 83 HD23 -0.08 0.02 -0.02 -0.04 0.89 0.77 1i8tA1 ALA 84 H -0.05 0.74 0.32 -0.55 8.40 8.87 1i8tA1 ALA 84 HA -0.14 0.21 1.02 -0.75 4.34 4.68 1i8tA1 ALA 84 HB3 -0.07 -0.01 -0.07 -0.04 1.41 1.23 1i8tA1 ILE 85 H -0.26 0.79 0.34 -0.55 8.25 8.58 1i8tA1 ILE 85 HA -0.03 0.34 1.09 -0.75 4.18 4.82 1i8tA1 ILE 85 HB -0.79 0.03 0.15 -0.04 1.89 1.24 1i8tA1 ILE 85 HG12 -0.14 0.06 -0.06 -0.04 1.49 1.31 1i8tA1 ILE 85 HG13 -0.26 -0.09 -0.23 -0.04 1.21 0.58 1i8tA1 ILE 85 HG23 0.02 -0.02 -0.18 -0.04 0.93 0.71 1i8tA1 ILE 85 HD13 -0.18 -0.00 -0.09 -0.04 0.88 0.57 1i8tA1 TYR 86 H 0.18 0.69 0.13 -0.55 8.29 8.74 1i8tA1 TYR 86 HA 0.06 0.02 0.90 -0.75 4.56 4.79 1i8tA1 TYR 86 HB2 0.08 0.12 -0.13 -0.04 3.06 3.09 1i8tA1 TYR 86 HB3 0.26 -0.02 0.10 -0.04 2.98 3.29 1i8tA1 TYR 86 HD2 0.09 -0.05 -0.11 -0.04 7.15 7.03 1i8tA1 TYR 86 HE2 0.02 -0.06 -0.01 -0.04 6.85 6.77 1i8tA1 LYS 87 H -0.13 0.14 0.05 -0.55 8.42 7.93 1i8tA1 LYS 87 HA -0.16 0.04 0.34 -0.75 4.32 3.78 1i8tA1 LYS 87 HB2 -0.50 0.24 -0.19 -0.04 1.87 1.38 1i8tA1 LYS 87 HB3 -0.17 -0.36 0.38 -0.04 1.79 1.60 1i8tA1 LYS 87 HG2 -0.25 0.03 0.02 -0.04 1.46 1.22 1i8tA1 LYS 87 HG3 -0.19 0.02 0.06 -0.04 1.46 1.31 1i8tA1 LYS 87 HD2 -0.42 -0.05 0.02 -0.04 1.69 1.20 1i8tA1 LYS 87 HD3 -1.36 0.03 -0.13 -0.04 1.68 0.18 1i8tA1 LYS 87 HE2 -0.16 0.03 -0.01 -0.04 2.99 2.81 1i8tA1 LYS 87 HE3 -0.13 0.02 0.00 -0.04 2.99 2.84 1i8tA1 ASP 88 H -0.10 0.15 0.22 -0.55 8.40 8.12 1i8tA1 ASP 88 HA -0.04 0.20 0.73 -0.75 4.63 4.76 1i8tA1 ASP 88 HB2 -0.05 0.02 0.17 -0.04 2.71 2.81 1i8tA1 ASP 88 HB3 -0.04 -0.02 0.03 -0.04 2.70 2.62 1i8tA1 LYS 89 H -0.03 0.43 -0.28 -0.55 8.42 7.98 1i8tA1 LYS 89 HA -0.20 0.20 0.99 -0.75 4.32 4.56 1i8tA1 LYS 89 HB2 0.12 0.01 0.07 -0.04 1.87 2.03 1i8tA1 LYS 89 HB3 -0.62 0.06 -0.02 -0.04 1.79 1.17 1i8tA1 LYS 89 HG2 0.01 -0.13 -0.04 -0.04 1.46 1.25 1i8tA1 LYS 89 HG3 0.12 0.00 -0.01 -0.04 1.46 1.54 1i8tA1 LYS 89 HD2 -0.19 0.05 0.03 -0.04 1.69 1.54 1i8tA1 LYS 89 HD3 -0.07 -0.01 -0.19 -0.04 1.68 1.36 1i8tA1 LYS 89 HE2 -0.03 0.07 0.00 -0.04 2.99 2.99 1i8tA1 LYS 89 HE3 -0.05 0.01 0.00 -0.04 2.99 2.91 1i8tA1 LEU 90 H -0.37 0.22 0.18 -0.55 8.37 7.86 1i8tA1 LEU 90 HA -0.15 0.25 1.00 -0.75 4.35 4.70 1i8tA1 LEU 90 HB2 -0.14 -0.00 -0.06 -0.04 1.64 1.40 1i8tA1 LEU 90 HB3 -0.18 -0.02 0.09 -0.04 1.64 1.49 1i8tA1 LEU 90 HG -0.12 0.02 0.00 -0.04 1.64 1.50 1i8tA1 LEU 90 HD13 -0.10 -0.00 -0.06 -0.04 0.93 0.73 1i8tA1 LEU 90 HD23 -0.11 -0.00 -0.26 -0.04 0.89 0.48 1i8tA1 PHE 91 H 0.03 0.61 0.36 -0.55 8.34 8.79 1i8tA1 PHE 91 HA -0.09 0.19 0.98 -0.75 4.62 4.94 1i8tA1 PHE 91 HB2 -0.12 -0.03 -0.05 -0.04 3.15 2.91 1i8tA1 PHE 91 HB3 -0.13 0.02 0.03 -0.04 3.06 2.95 1i8tA1 PHE 91 HD2 -0.09 0.06 -0.11 -0.04 7.28 7.11 1i8tA1 PHE 91 HE2 -0.04 0.01 -0.17 -0.04 7.38 7.13 1i8tA1 PHE 91 HZ -0.04 -0.00 -0.09 -0.04 7.32 7.15 1i8tA1 ASN 92 H 0.04 0.11 0.11 -0.55 8.53 8.25 1i8tA1 ASN 92 HA -0.07 0.18 0.84 -0.75 4.76 4.96 1i8tA1 ASN 92 HB2 -0.06 -0.17 0.02 -0.04 2.88 2.63 1i8tA1 ASN 92 HB3 -0.09 0.16 -0.01 -0.04 2.79 2.81 1i8tA1 ASN 92 HD21 -0.05 -0.02 -0.02 -0.04 7.03 6.89 1i8tA1 ASN 92 HD22 -0.07 0.16 0.05 -0.04 7.74 7.83 1i8tA1 LEU 93 H -0.13 0.60 0.30 -0.55 8.37 8.60 1i8tA1 LEU 93 HA -0.36 0.09 0.67 -0.75 4.35 3.99 1i8tA1 LEU 93 HB2 -0.16 0.17 -0.14 -0.04 1.64 1.47 1i8tA1 LEU 93 HB3 -0.08 -0.02 -0.05 -0.04 1.64 1.45 1i8tA1 LEU 93 HG -0.33 -0.04 -0.06 -0.04 1.64 1.17 1i8tA1 LEU 93 HD13 -0.43 -0.00 -0.23 -0.04 0.93 0.23 1i8tA1 LEU 93 HD23 -0.21 -0.01 -0.26 -0.04 0.89 0.36 1i8tA1 PRO 94 HA -0.47 0.03 0.28 -0.51 4.44 3.77 1i8tA1 PRO 94 HB2 -0.29 0.16 0.12 -0.04 2.28 2.24 1i8tA1 PRO 94 HB3 -0.44 -0.00 0.11 -0.04 2.02 1.65 1i8tA1 PRO 94 HG2 -0.20 -0.02 -0.36 -0.04 2.03 1.42 1i8tA1 PRO 94 HG3 -0.21 0.22 -0.12 -0.04 2.03 1.89 1i8tA1 PRO 94 HD2 -0.13 -0.02 0.11 -0.04 3.68 3.60 1i8tA1 PRO 94 HD3 -0.05 0.08 -0.30 -0.04 3.65 3.33 1i8tA1 PHE 95 H -0.29 0.41 0.15 -0.55 8.34 8.06 1i8tA1 PHE 95 HA -0.24 0.02 0.54 -0.75 4.62 4.19 1i8tA1 PHE 95 HB2 -0.03 0.09 0.36 -0.04 3.15 3.53 1i8tA1 PHE 95 HB3 0.17 -0.03 0.09 -0.04 3.06 3.24 1i8tA1 PHE 95 HD2 -0.06 0.10 -0.02 -0.04 7.28 7.27 1i8tA1 PHE 95 HE2 -0.11 -0.01 -0.08 -0.04 7.38 7.14 1i8tA1 PHE 95 HZ -0.09 0.01 -0.15 -0.04 7.32 7.05 1i8tA1 ASN 96 H -0.55 0.16 0.33 -0.55 8.53 7.92 1i8tA1 ASN 96 HA -0.54 0.46 0.88 -0.75 4.76 4.80 1i8tA1 ASN 96 HB2 -0.27 0.09 0.21 -0.04 2.88 2.87 1i8tA1 ASN 96 HB3 -0.25 0.17 -0.36 -0.04 2.79 2.31 1i8tA1 ASN 96 HD21 -0.18 -0.07 -0.30 -0.04 7.03 6.44 1i8tA1 ASN 96 HD22 -0.25 0.51 -0.27 -0.04 7.74 7.68 1i8tA1 MET 97 H -0.48 0.55 0.11 -0.55 8.47 8.10 1i8tA1 MET 97 HA -0.35 0.05 0.32 -0.75 4.52 3.78 1i8tA1 MET 97 HB2 -1.61 -0.08 -0.32 -0.04 2.15 0.09 1i8tA1 MET 97 HB3 -2.04 0.08 -0.14 -0.04 2.03 -0.11 1i8tA1 MET 97 HG2 -0.25 -0.03 -0.52 -0.04 2.63 1.79 1i8tA1 MET 97 HG3 -0.41 0.06 -0.35 -0.04 2.56 1.82 1i8tA1 MET 97 HE3 0.10 0.05 -0.46 -0.04 2.10 1.75 1i8tA1 ASN 98 H -0.32 0.07 -0.26 -0.55 8.53 7.47 1i8tA1 ASN 98 HA 0.17 0.11 0.40 -0.75 4.76 4.69 1i8tA1 ASN 98 HB2 -0.09 0.01 -0.01 -0.04 2.88 2.76 1i8tA1 ASN 98 HB3 0.02 0.06 -0.04 -0.04 2.79 2.79 1i8tA1 ASN 98 HD21 0.12 0.05 -0.13 -0.04 7.03 7.02 1i8tA1 ASN 98 HD22 -0.01 -0.01 -0.14 -0.04 7.74 7.54 1i8tA1 THR 99 H -0.34 0.16 -0.17 -0.55 8.28 7.39 1i8tA1 THR 99 HA 0.00 0.02 0.51 -0.75 4.39 4.16 1i8tA1 THR 99 HB -0.41 0.02 0.13 -0.04 4.32 4.02 1i8tA1 THR 99 HG23 -0.08 -0.01 0.02 -0.04 1.22 1.11 1i8tA1 PHE 100 H -0.49 0.45 -0.07 -0.55 8.34 7.68 1i8tA1 PHE 100 HA -0.16 0.03 0.41 -0.75 4.62 4.14 1i8tA1 PHE 100 HB2 0.17 0.08 0.02 -0.04 3.15 3.38 1i8tA1 PHE 100 HB3 0.55 -0.05 0.01 -0.04 3.06 3.53 1i8tA1 PHE 100 HD2 0.06 -0.07 -0.15 -0.04 7.28 7.08 1i8tA1 PHE 100 HE2 -0.23 0.06 -0.12 -0.04 7.38 7.04 1i8tA1 PHE 100 HZ -0.20 0.06 -0.21 -0.04 7.32 6.93 1i8tA1 HIS 101 H 0.22 0.60 -0.18 -0.55 8.41 8.51 1i8tA1 HIS 101 HA 0.23 0.02 0.43 -0.75 4.63 4.55 1i8tA1 HIS 101 HB2 0.26 0.09 0.13 -0.04 3.26 3.70 1i8tA1 HIS 101 HB3 0.16 0.05 0.17 -0.04 3.20 3.53 1i8tA1 HIS 101 HD2 0.10 -0.01 -0.08 -0.04 6.97 6.93 1i8tA1 HIS 101 HE1 0.09 0.00 -0.05 -0.04 7.75 7.74 1i8tA1 GLN 102 H 0.09 0.46 -0.21 -0.55 8.47 8.27 1i8tA1 GLN 102 HA -0.16 0.05 0.52 -0.75 4.36 4.01 1i8tA1 GLN 102 HB2 0.14 0.06 0.25 -0.04 2.15 2.56 1i8tA1 GLN 102 HB3 -0.15 0.01 0.11 -0.04 2.02 1.95 1i8tA1 GLN 102 HG2 -0.06 -0.03 0.09 -0.04 2.40 2.36 1i8tA1 GLN 102 HG3 0.06 0.08 0.14 -0.04 2.39 2.63 1i8tA1 GLN 102 HE21 -0.03 -0.09 -0.07 -0.04 6.97 6.74 1i8tA1 GLN 102 HE22 -0.03 0.03 -0.01 -0.04 7.69 7.63 1i8tA1 MET 103 H -0.05 0.40 -0.14 -0.55 8.47 8.13 1i8tA1 MET 103 HA -0.02 0.09 0.46 -0.75 4.52 4.29 1i8tA1 MET 103 HB2 -0.44 0.02 0.06 -0.04 2.15 1.75 1i8tA1 MET 103 HB3 -1.14 -0.01 0.14 -0.04 2.03 0.98 1i8tA1 MET 103 HG2 -1.49 -0.10 -0.09 -0.04 2.63 0.90 1i8tA1 MET 103 HG3 -1.89 0.01 -0.21 -0.04 2.56 0.43 1i8tA1 MET 103 HE3 -0.52 -0.01 -0.18 -0.04 2.10 1.34 1i8tA1 TRP 104 H 0.11 0.55 0.04 -0.55 7.97 8.12 1i8tA1 TRP 104 HA 0.06 0.23 0.95 -0.75 4.62 5.10 1i8tA1 TRP 104 HB2 0.09 -0.04 0.05 -0.04 3.23 3.29 1i8tA1 TRP 104 HB3 0.05 -0.03 0.10 -0.04 3.23 3.31 1i8tA1 TRP 104 HD1 0.05 0.07 -0.04 -0.04 7.22 7.25 1i8tA1 TRP 104 HE1 0.03 -0.06 -0.04 -0.04 10.20 10.09 1i8tA1 TRP 104 HE3 0.11 0.03 0.04 -0.04 7.59 7.73 1i8tA1 TRP 104 HZ2 -0.03 -0.14 -0.01 -0.04 7.44 7.21 1i8tA1 TRP 104 HZ3 -0.32 -0.00 0.00 -0.04 7.13 6.77 1i8tA1 TRP 104 HH2 -0.14 0.09 0.00 -0.04 7.19 7.10 1i8tA1 GLY 105 H 0.09 0.41 0.02 -0.55 8.43 8.41 1i8tA1 GLY 105 HA2 -0.10 0.16 0.39 -0.51 4.01 3.95 1i8tA1 GLY 105 HA3 0.10 0.06 0.56 -0.51 4.01 4.22 1i8tA1 VAL 106 H 0.36 0.06 -0.32 -0.55 8.24 7.79 1i8tA1 VAL 106 HA 0.22 0.06 0.46 -0.75 4.13 4.10 1i8tA1 VAL 106 HB 0.23 0.08 -0.07 -0.04 2.12 2.31 1i8tA1 VAL 106 HG13 0.44 0.04 -0.23 -0.04 0.97 1.17 1i8tA1 VAL 106 HG23 0.14 -0.03 -0.10 -0.04 0.95 0.92 1i8tA1 LYS 107 H 0.19 -0.04 0.21 -0.55 8.42 8.23 1i8tA1 LYS 107 HA 0.35 0.25 0.92 -0.75 4.32 5.09 1i8tA1 LYS 107 HB2 0.12 -0.04 0.01 -0.04 1.87 1.92 1i8tA1 LYS 107 HB3 0.11 -0.01 0.07 -0.04 1.79 1.92 1i8tA1 LYS 107 HG2 0.10 0.09 -0.19 -0.04 1.46 1.41 1i8tA1 LYS 107 HG3 0.18 0.07 -0.06 -0.04 1.46 1.60 1i8tA1 LYS 107 HD2 0.04 -0.05 -0.01 -0.04 1.69 1.64 1i8tA1 LYS 107 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.58 1i8tA1 LYS 107 HE2 0.05 -0.02 -0.00 -0.04 2.99 2.97 1i8tA1 LYS 107 HE3 0.15 0.07 -0.02 -0.04 2.99 3.15 1i8tA1 ASP 108 H 0.14 -0.06 0.15 -0.55 8.40 8.08 1i8tA1 ASP 108 HA 0.13 0.28 0.77 -0.75 4.63 5.06 1i8tA1 ASP 108 HB2 0.07 0.11 0.12 -0.04 2.71 2.96 1i8tA1 ASP 108 HB3 0.06 -0.06 0.19 -0.04 2.70 2.86 1i8tA1 PRO 109 HA 0.20 0.07 0.41 -0.51 4.44 4.61 1i8tA1 PRO 109 HB2 0.06 -0.04 0.14 -0.04 2.28 2.40 1i8tA1 PRO 109 HB3 0.17 0.19 0.17 -0.04 2.02 2.50 1i8tA1 PRO 109 HG2 0.14 0.05 0.16 -0.04 2.03 2.33 1i8tA1 PRO 109 HG3 0.18 0.09 0.11 -0.04 2.03 2.37 1i8tA1 PRO 109 HD2 0.10 0.06 0.27 -0.04 3.68 4.06 1i8tA1 PRO 109 HD3 0.18 0.37 0.38 -0.04 3.65 4.54 1i8tA1 GLN 110 H 0.00 0.15 -0.08 -0.55 8.47 7.99 1i8tA1 GLN 110 HA -0.16 0.12 0.44 -0.75 4.36 4.01 1i8tA1 GLN 110 HB2 -0.04 0.03 0.10 -0.04 2.15 2.21 1i8tA1 GLN 110 HB3 -0.03 -0.03 0.04 -0.04 2.02 1.96 1i8tA1 GLN 110 HG2 -0.05 0.04 0.00 -0.04 2.40 2.35 1i8tA1 GLN 110 HG3 -0.07 0.01 -0.10 -0.04 2.39 2.19 1i8tA1 GLN 110 HE21 -0.13 0.04 0.00 -0.04 6.97 6.84 1i8tA1 GLN 110 HE22 -0.08 -0.01 0.01 -0.04 7.69 7.58 1i8tA1 GLU 111 H -0.01 0.05 -0.28 -0.55 8.60 7.83 1i8tA1 GLU 111 HA -0.07 0.08 0.38 -0.75 4.29 3.93 1i8tA1 GLU 111 HB2 0.01 -0.05 0.12 -0.04 2.09 2.13 1i8tA1 GLU 111 HB3 0.04 0.08 0.12 -0.04 1.99 2.19 1i8tA1 GLU 111 HG2 -0.02 0.03 -0.09 -0.04 2.34 2.21 1i8tA1 GLU 111 HG3 -0.03 0.02 0.04 -0.04 2.34 2.33 1i8tA1 ALA 112 H 0.05 0.52 -0.16 -0.55 8.40 8.27 1i8tA1 ALA 112 HA -0.04 -0.00 0.32 -0.75 4.34 3.86 1i8tA1 ALA 112 HB3 0.27 0.03 -0.03 -0.04 1.41 1.64 1i8tA1 GLN 113 H -0.22 0.43 -0.28 -0.55 8.47 7.85 1i8tA1 GLN 113 HA -0.27 0.04 0.46 -0.75 4.36 3.85 1i8tA1 GLN 113 HB2 -1.33 0.01 0.09 -0.04 2.15 0.88 1i8tA1 GLN 113 HB3 -0.42 0.10 0.17 -0.04 2.02 1.83 1i8tA1 GLN 113 HG2 -0.28 0.00 -0.16 -0.04 2.40 1.92 1i8tA1 GLN 113 HG3 -0.43 0.00 0.03 -0.04 2.39 1.95 1i8tA1 GLN 113 HE21 -0.20 -0.02 -0.01 -0.04 6.97 6.69 1i8tA1 GLN 113 HE22 -0.22 0.01 -0.02 -0.04 7.69 7.42 1i8tA1 ASN 114 H -0.18 0.53 -0.09 -0.55 8.53 8.24 1i8tA1 ASN 114 HA -0.15 0.02 0.36 -0.75 4.76 4.24 1i8tA1 ASN 114 HB2 -0.14 0.11 0.16 -0.04 2.88 2.96 1i8tA1 ASN 114 HB3 -0.12 -0.04 -0.00 -0.04 2.79 2.58 1i8tA1 ASN 114 HD21 -0.07 -0.07 -0.10 -0.04 7.03 6.75 1i8tA1 ASN 114 HD22 -0.08 -0.04 -0.01 -0.04 7.74 7.57 1i8tA1 ILE 115 H -0.26 0.49 -0.17 -0.55 8.25 7.75 1i8tA1 ILE 115 HA -0.33 0.02 0.40 -0.75 4.18 3.51 1i8tA1 ILE 115 HB -0.72 0.15 0.15 -0.04 1.89 1.42 1i8tA1 ILE 115 HG12 -0.40 -0.03 0.02 -0.04 1.49 1.04 1i8tA1 ILE 115 HG13 -0.30 0.20 0.05 -0.04 1.21 1.12 1i8tA1 ILE 115 HG23 -1.53 -0.02 -0.14 -0.04 0.93 -0.80 1i8tA1 ILE 115 HD13 -0.45 -0.02 -0.06 -0.04 0.88 0.31 1i8tA1 ILE 116 H -0.32 0.52 -0.07 -0.55 8.25 7.84 1i8tA1 ILE 116 HA -0.14 -0.05 0.38 -0.75 4.18 3.62 1i8tA1 ILE 116 HB -0.08 0.08 0.14 -0.04 1.89 1.98 1i8tA1 ILE 116 HG12 0.05 0.03 0.03 -0.04 1.49 1.56 1i8tA1 ILE 116 HG13 -0.24 0.04 0.09 -0.04 1.21 1.06 1i8tA1 ILE 116 HG23 -0.03 0.01 -0.31 -0.04 0.93 0.55 1i8tA1 ILE 116 HD13 -0.41 -0.01 -0.04 -0.04 0.88 0.38 1i8tA1 ASN 117 H -0.13 0.60 -0.17 -0.55 8.53 8.27 1i8tA1 ASN 117 HA -0.06 0.05 0.38 -0.75 4.76 4.37 1i8tA1 ASN 117 HB2 -0.11 0.10 0.13 -0.04 2.88 2.96 1i8tA1 ASN 117 HB3 -0.07 -0.06 0.02 -0.04 2.79 2.64 1i8tA1 ASN 117 HD21 -0.10 -0.06 -0.03 -0.04 7.03 6.80 1i8tA1 ASN 117 HD22 -0.11 -0.05 -0.08 -0.04 7.74 7.46 1i8tA1 ALA 118 H -0.14 0.48 -0.31 -0.55 8.40 7.89 1i8tA1 ALA 118 HA -0.06 0.07 0.59 -0.75 4.34 4.18 1i8tA1 ALA 118 HB3 -0.11 -0.00 0.11 -0.04 1.41 1.36 1i8tA1 GLN 119 H -0.08 0.51 -0.10 -0.55 8.47 8.26 1i8tA1 GLN 119 HA 0.02 0.09 0.70 -0.75 4.36 4.42 1i8tA1 GLN 119 HB2 0.02 0.11 0.26 -0.04 2.15 2.50 1i8tA1 GLN 119 HB3 0.09 -0.26 0.26 -0.04 2.02 2.08 1i8tA1 GLN 119 HG2 -0.04 0.03 0.04 -0.04 2.40 2.39 1i8tA1 GLN 119 HG3 -0.13 0.36 0.10 -0.04 2.39 2.68 1i8tA1 GLN 119 HE21 0.46 -0.02 0.03 -0.04 6.97 7.40 1i8tA1 GLN 119 HE22 -0.04 0.09 0.01 -0.04 7.69 7.71 1i8tA1 LYS 120 H 0.00 0.41 -0.23 -0.55 8.42 8.04 1i8tA1 LYS 120 HA 0.18 -0.01 0.43 -0.75 4.32 4.16 1i8tA1 LYS 120 HB2 -0.00 0.16 0.05 -0.04 1.87 2.04 1i8tA1 LYS 120 HB3 0.01 0.02 0.12 -0.04 1.79 1.90 1i8tA1 LYS 120 HG2 -0.07 0.14 0.04 -0.04 1.46 1.53 1i8tA1 LYS 120 HG3 -0.03 -0.10 0.06 -0.04 1.46 1.36 1i8tA1 LYS 120 HD2 -0.05 -0.05 -0.28 -0.04 1.69 1.28 1i8tA1 LYS 120 HD3 -0.04 -0.05 0.02 -0.04 1.68 1.57 1i8tA1 LYS 120 HE2 -0.03 -0.07 0.04 -0.04 2.99 2.89 1i8tA1 LYS 120 HE3 -0.05 0.14 0.11 -0.04 2.99 3.15 1i8tA1 LYS 121 H 0.02 0.25 -0.83 -0.55 8.42 7.31 1i8tA1 LYS 121 HA -0.01 0.10 0.39 -0.75 4.32 4.05 1i8tA1 LYS 121 HB2 -0.03 -0.04 0.08 -0.04 1.87 1.84 1i8tA1 LYS 121 HB3 -0.03 0.27 0.15 -0.04 1.79 2.14 1i8tA1 LYS 121 HG2 -0.07 0.02 -0.57 -0.04 1.46 0.79 1i8tA1 LYS 121 HG3 -0.05 -0.04 -0.04 -0.04 1.46 1.28 1i8tA1 LYS 121 HD2 -0.06 -0.07 0.02 -0.04 1.69 1.54 1i8tA1 LYS 121 HD3 -0.04 0.05 0.09 -0.04 1.68 1.73 1i8tA1 LYS 121 HE2 -0.01 0.42 0.18 -0.04 2.99 3.54 1i8tA1 LYS 121 HE3 -0.07 -1.25 0.18 -0.04 2.99 1.80 1i8tA1 LYS 122 H -0.11 0.21 -0.05 -0.55 8.42 7.92 1i8tA1 LYS 122 HA -0.19 0.04 0.36 -0.75 4.32 3.78 1i8tA1 LYS 122 HB2 -1.10 -0.00 0.04 -0.04 1.87 0.77 1i8tA1 LYS 122 HB3 -0.46 -0.01 0.03 -0.04 1.79 1.30 1i8tA1 LYS 122 HG2 -0.15 -0.00 0.08 -0.04 1.46 1.34 1i8tA1 LYS 122 HG3 -0.15 0.06 0.13 -0.04 1.46 1.46 1i8tA1 LYS 122 HD2 -0.15 -0.00 0.03 -0.04 1.69 1.52 1i8tA1 LYS 122 HD3 -0.07 -0.01 0.05 -0.04 1.68 1.60 1i8tA1 LYS 122 HE2 -0.09 0.00 0.04 -0.04 2.99 2.90 1i8tA1 LYS 122 HE3 -0.59 0.02 -0.02 -0.04 2.99 2.36 1i8tA1 TYR 123 H -0.16 0.12 -0.45 -0.55 8.29 7.25 1i8tA1 TYR 123 HA -0.04 0.04 0.46 -0.75 4.56 4.27 1i8tA1 TYR 123 HB2 -0.06 0.23 -0.00 -0.04 3.06 3.18 1i8tA1 TYR 123 HB3 -0.07 -0.08 0.04 -0.04 2.98 2.83 1i8tA1 TYR 123 HD2 -0.06 0.04 -0.02 -0.04 7.15 7.07 1i8tA1 TYR 123 HE2 -0.04 0.05 0.02 -0.04 6.85 6.84 1i8tA1 GLY 124 H 0.01 0.32 -0.21 -0.55 8.43 8.00 1i8tA1 GLY 124 HA2 -0.01 0.03 0.32 -0.51 4.01 3.85 1i8tA1 GLY 124 HA3 -0.00 0.01 0.54 -0.51 4.01 4.05 1i8tA1 ASP 125 H -0.00 0.07 0.09 -0.55 8.40 8.01 1i8tA1 ASP 125 HA -0.00 0.31 0.94 -0.75 4.63 5.11 1i8tA1 ASP 125 HB2 -0.01 -0.02 0.21 -0.04 2.71 2.85 1i8tA1 ASP 125 HB3 -0.01 0.07 -0.00 -0.04 2.70 2.71 1i8tA1 LYS 126 H -0.00 0.17 -0.06 -0.55 8.42 7.97 1i8tA1 LYS 126 HA -0.01 0.08 0.61 -0.75 4.32 4.24 1i8tA1 LYS 126 HB2 -0.01 -0.02 0.09 -0.04 1.87 1.89 1i8tA1 LYS 126 HB3 -0.01 -0.02 0.08 -0.04 1.79 1.79 1i8tA1 LYS 126 HG2 -0.01 0.04 -0.05 -0.04 1.46 1.40 1i8tA1 LYS 126 HG3 -0.02 0.08 -0.45 -0.04 1.46 1.02 1i8tA1 LYS 126 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.64 1i8tA1 LYS 126 HD3 -0.01 -0.04 -0.04 -0.04 1.68 1.54 1i8tA1 LYS 126 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 1i8tA1 LYS 126 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.89 1i8tA1 VAL 127 H -0.01 0.06 0.12 -0.55 8.24 7.86 1i8tA1 VAL 127 HA -0.01 0.14 0.44 -0.75 4.13 3.94 1i8tA1 VAL 127 HB -0.00 -0.06 0.09 -0.04 2.12 2.11 1i8tA1 VAL 127 HG13 0.01 0.04 -0.07 -0.04 0.97 0.91 1i8tA1 VAL 127 HG23 0.00 -0.00 0.07 -0.04 0.95 0.98 1i8tA1 PRO 128 HA -0.08 -0.04 0.45 -0.51 4.44 4.26 1i8tA1 PRO 128 HB2 -0.14 -0.01 0.06 -0.04 2.28 2.14 1i8tA1 PRO 128 HB3 -0.15 -0.10 -0.17 -0.04 2.02 1.56 1i8tA1 PRO 128 HG2 -0.08 0.05 0.03 -0.04 2.03 1.99 1i8tA1 PRO 128 HG3 -0.08 0.13 -0.05 -0.04 2.03 1.99 1i8tA1 PRO 128 HD2 -0.02 0.04 0.19 -0.04 3.68 3.85 1i8tA1 PRO 128 HD3 -0.03 0.33 0.24 -0.04 3.65 4.15 1i8tA1 GLU 129 H -0.08 0.06 0.21 -0.55 8.60 8.25 1i8tA1 GLU 129 HA -0.05 0.21 0.93 -0.75 4.29 4.63 1i8tA1 GLU 129 HB2 -0.04 -0.01 0.04 -0.04 2.09 2.04 1i8tA1 GLU 129 HB3 -0.03 -0.02 0.15 -0.04 1.99 2.05 1i8tA1 GLU 129 HG2 -0.02 0.04 -0.20 -0.04 2.34 2.12 1i8tA1 GLU 129 HG3 -0.03 0.17 -0.05 -0.04 2.34 2.39 1i8tA1 ASN 130 H -0.13 0.07 0.14 -0.55 8.53 8.06 1i8tA1 ASN 130 HA -0.13 0.21 0.58 -0.75 4.76 4.66 1i8tA1 ASN 130 HB2 -0.09 0.14 0.03 -0.04 2.88 2.93 1i8tA1 ASN 130 HB3 -0.07 0.16 -0.14 -0.04 2.79 2.71 1i8tA1 ASN 130 HD21 -0.05 -0.04 0.01 -0.04 7.03 6.90 1i8tA1 ASN 130 HD22 -0.05 0.15 -0.05 -0.04 7.74 7.76 1i8tA1 LEU 131 H -0.15 0.63 -0.10 -0.55 8.37 8.21 1i8tA1 LEU 131 HA -0.20 0.13 0.40 -0.75 4.35 3.93 1i8tA1 LEU 131 HB2 -0.18 0.15 -0.07 -0.04 1.64 1.50 1i8tA1 LEU 131 HB3 -0.08 -0.02 0.08 -0.04 1.64 1.58 1i8tA1 LEU 131 HG -0.17 0.02 -0.06 -0.04 1.64 1.38 1i8tA1 LEU 131 HD13 0.04 -0.02 -0.15 -0.04 0.93 0.76 1i8tA1 LEU 131 HD23 -0.11 0.02 0.04 -0.04 0.89 0.80 1i8tA1 GLU 132 H -0.09 0.34 -0.25 -0.55 8.60 8.05 1i8tA1 GLU 132 HA -0.24 0.06 0.34 -0.75 4.29 3.70 1i8tA1 GLU 132 HB2 -0.00 -0.10 -0.12 -0.04 2.09 1.82 1i8tA1 GLU 132 HB3 -0.12 0.00 -0.09 -0.04 1.99 1.75 1i8tA1 GLU 132 HG2 -0.32 0.06 -0.27 -0.04 2.34 1.77 1i8tA1 GLU 132 HG3 -0.83 -0.00 -0.04 -0.04 2.34 1.42 1i8tA1 GLU 133 H -0.18 0.09 -0.32 -0.55 8.60 7.65 1i8tA1 GLU 133 HA -0.27 0.09 0.37 -0.75 4.29 3.73 1i8tA1 GLU 133 HB2 -0.14 -0.11 0.15 -0.04 2.09 1.94 1i8tA1 GLU 133 HB3 -0.13 0.12 -0.01 -0.04 1.99 1.93 1i8tA1 GLU 133 HG2 -0.09 0.10 -0.01 -0.04 2.34 2.30 1i8tA1 GLU 133 HG3 -0.12 -0.08 -0.01 -0.04 2.34 2.09 1i8tA1 GLN 134 H -0.22 0.49 -0.06 -0.55 8.47 8.14 1i8tA1 GLN 134 HA -0.19 0.07 0.47 -0.75 4.36 3.96 1i8tA1 GLN 134 HB2 -0.37 -0.08 0.06 -0.04 2.15 1.72 1i8tA1 GLN 134 HB3 -0.28 0.05 0.20 -0.04 2.02 1.95 1i8tA1 GLN 134 HG2 -0.53 0.25 0.01 -0.04 2.40 2.09 1i8tA1 GLN 134 HG3 -0.22 -0.03 -0.21 -0.04 2.39 1.90 1i8tA1 GLN 134 HE21 0.13 -0.01 -0.03 -0.04 6.97 7.02 1i8tA1 GLN 134 HE22 -0.02 0.01 -0.04 -0.04 7.69 7.60 1i8tA1 ALA 135 H -0.20 0.73 -0.09 -0.55 8.40 8.30 1i8tA1 ALA 135 HA -0.13 0.05 0.35 -0.75 4.34 3.86 1i8tA1 ALA 135 HB3 -0.03 -0.01 0.07 -0.04 1.41 1.40 1i8tA1 ILE 136 H -0.39 0.55 -0.14 -0.55 8.25 7.71 1i8tA1 ILE 136 HA -0.28 0.04 0.39 -0.75 4.18 3.58 1i8tA1 ILE 136 HB -0.53 0.11 0.09 -0.04 1.89 1.52 1i8tA1 ILE 136 HG12 -0.57 -0.04 -0.09 -0.04 1.49 0.75 1i8tA1 ILE 136 HG13 -1.02 0.08 0.06 -0.04 1.21 0.30 1i8tA1 ILE 136 HG23 -0.77 -0.03 -0.18 -0.04 0.93 -0.10 1i8tA1 ILE 136 HD13 -0.82 -0.03 -0.09 -0.04 0.88 -0.10 1i8tA1 SER 137 H -0.21 0.47 -0.29 -0.55 8.46 7.88 1i8tA1 SER 137 HA -0.11 0.04 0.41 -0.75 4.49 4.08 1i8tA1 SER 137 HB2 -0.07 -0.04 0.12 -0.04 3.95 3.92 1i8tA1 SER 137 HB3 -0.12 0.09 0.16 -0.04 3.93 4.02 1i8tA1 LEU 138 H -0.14 0.26 -0.48 -0.55 8.37 7.46 1i8tA1 LEU 138 HA -0.06 0.18 0.90 -0.75 4.35 4.62 1i8tA1 LEU 138 HB2 -0.12 0.10 0.14 -0.04 1.64 1.72 1i8tA1 LEU 138 HB3 -0.12 -0.05 -0.05 -0.04 1.64 1.38 1i8tA1 LEU 138 HG -0.02 -0.03 0.03 -0.04 1.64 1.58 1i8tA1 LEU 138 HD13 -0.04 0.05 -0.13 -0.04 0.93 0.77 1i8tA1 LEU 138 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.80 1i8tA1 VAL 139 H -0.17 0.38 0.12 -0.55 8.24 8.02 1i8tA1 VAL 139 HA -0.12 0.25 1.05 -0.75 4.13 4.55 1i8tA1 VAL 139 HB -0.32 -0.12 0.09 -0.04 2.12 1.73 1i8tA1 VAL 139 HG13 -0.79 0.00 -0.16 -0.04 0.97 -0.02 1i8tA1 VAL 139 HG23 -0.31 0.09 -0.13 -0.04 0.95 0.55 1i8tA1 GLY 140 H -0.12 0.51 0.13 -0.55 8.43 8.40 1i8tA1 GLY 140 HA2 -0.06 0.13 0.33 -0.51 4.01 3.90 1i8tA1 GLY 140 HA3 0.02 0.09 0.66 -0.51 4.01 4.27 1i8tA1 GLU 141 H 0.07 0.16 0.15 -0.55 8.60 8.44 1i8tA1 GLU 141 HA 0.03 0.09 0.50 -0.75 4.29 4.16 1i8tA1 GLU 141 HB2 0.20 0.09 0.10 -0.04 2.09 2.44 1i8tA1 GLU 141 HB3 0.15 0.01 0.23 -0.04 1.99 2.34 1i8tA1 GLU 141 HG2 0.14 -0.00 -0.21 -0.04 2.34 2.22 1i8tA1 GLU 141 HG3 0.17 -0.02 -0.02 -0.04 2.34 2.43 1i8tA1 ASP 142 H 0.19 0.15 0.07 -0.55 8.40 8.26 1i8tA1 ASP 142 HA 0.07 0.08 0.43 -0.75 4.63 4.46 1i8tA1 ASP 142 HB2 0.43 -0.01 0.10 -0.04 2.71 3.20 1i8tA1 ASP 142 HB3 0.05 0.08 -0.05 -0.04 2.70 2.74 1i8tA1 LEU 143 H 0.08 0.21 -0.23 -0.55 8.37 7.88 1i8tA1 LEU 143 HA -0.22 0.07 0.37 -0.75 4.35 3.82 1i8tA1 LEU 143 HB2 -0.09 0.18 -0.06 -0.04 1.64 1.62 1i8tA1 LEU 143 HB3 -0.16 -0.01 -0.06 -0.04 1.64 1.38 1i8tA1 LEU 143 HG -0.05 -0.08 0.00 -0.04 1.64 1.47 1i8tA1 LEU 143 HD13 0.15 0.10 0.04 -0.04 0.93 1.18 1i8tA1 LEU 143 HD23 -0.17 -0.00 -0.08 -0.04 0.89 0.60 1i8tA1 TYR 144 H 0.05 0.33 -0.42 -0.55 8.29 7.70 1i8tA1 TYR 144 HA -0.13 0.00 0.36 -0.75 4.56 4.05 1i8tA1 TYR 144 HB2 -0.16 0.09 -0.03 -0.04 3.06 2.92 1i8tA1 TYR 144 HB3 -0.12 0.13 0.16 -0.04 2.98 3.11 1i8tA1 TYR 144 HD2 -0.09 0.05 -0.05 -0.04 7.15 7.02 1i8tA1 TYR 144 HE2 -0.05 0.01 -0.07 -0.04 6.85 6.71 1i8tA1 GLN 145 H -0.01 0.64 -0.03 -0.55 8.47 8.53 1i8tA1 GLN 145 HA -0.31 -0.05 0.47 -0.75 4.36 3.71 1i8tA1 GLN 145 HB2 -0.05 0.10 0.18 -0.04 2.15 2.35 1i8tA1 GLN 145 HB3 -0.07 -0.02 -0.01 -0.04 2.02 1.88 1i8tA1 GLN 145 HG2 0.14 0.10 0.09 -0.04 2.40 2.68 1i8tA1 GLN 145 HG3 0.07 -0.02 0.00 -0.04 2.39 2.41 1i8tA1 GLN 145 HE21 0.16 -0.03 -0.00 -0.04 6.97 7.06 1i8tA1 GLN 145 HE22 0.24 0.01 -0.00 -0.04 7.69 7.90 1i8tA1 ALA 146 H -0.29 0.54 -0.13 -0.55 8.40 7.98 1i8tA1 ALA 146 HA -1.35 0.06 0.54 -0.75 4.34 2.84 1i8tA1 ALA 146 HB3 -0.43 -0.00 0.03 -0.04 1.41 0.97 1i8tA1 LEU 147 H -0.28 0.64 -0.04 -0.55 8.37 8.15 1i8tA1 LEU 147 HA -0.20 0.26 1.14 -0.75 4.35 4.80 1i8tA1 LEU 147 HB2 0.05 0.07 -0.01 -0.04 1.64 1.70 1i8tA1 LEU 147 HB3 -0.12 -0.04 0.01 -0.04 1.64 1.45 1i8tA1 LEU 147 HG -0.52 -0.07 -0.20 -0.04 1.64 0.81 1i8tA1 LEU 147 HD13 -0.34 -0.01 -0.10 -0.04 0.93 0.43 1i8tA1 LEU 147 HD23 -0.41 0.05 -0.31 -0.04 0.89 0.19 1i8tA1 ILE 148 H -0.22 0.36 0.06 -0.55 8.25 7.90 1i8tA1 ILE 148 HA 0.04 0.22 1.03 -0.75 4.18 4.71 1i8tA1 ILE 148 HB -0.10 0.01 0.20 -0.04 1.89 1.97 1i8tA1 ILE 148 HG12 0.18 0.05 -0.13 -0.04 1.49 1.54 1i8tA1 ILE 148 HG13 0.10 -0.02 -0.30 -0.04 1.21 0.95 1i8tA1 ILE 148 HG23 0.13 -0.01 -0.14 -0.04 0.93 0.87 1i8tA1 ILE 148 HD13 -0.04 -0.01 -0.10 -0.04 0.88 0.68 1i8tA1 LYS 149 H -0.65 0.67 0.22 -0.55 8.42 8.11 1i8tA1 LYS 149 HA -0.20 -0.04 0.32 -0.75 4.32 3.64 1i8tA1 LYS 149 HB2 -1.26 0.01 0.08 -0.04 1.87 0.66 1i8tA1 LYS 149 HB3 -0.39 0.11 0.21 -0.04 1.79 1.68 1i8tA1 LYS 149 HG2 -0.07 0.04 -0.14 -0.04 1.46 1.24 1i8tA1 LYS 149 HG3 -0.05 -0.12 0.01 -0.04 1.46 1.27 1i8tA1 LYS 149 HD2 0.14 -0.05 -0.00 -0.04 1.69 1.74 1i8tA1 LYS 149 HD3 -0.09 0.06 0.02 -0.04 1.68 1.63 1i8tA1 LYS 149 HE2 0.06 -0.08 -0.00 -0.04 2.99 2.93 1i8tA1 LYS 149 HE3 0.10 0.00 -0.00 -0.04 2.99 3.05 1i8tA1 GLY 150 H -0.10 0.29 0.01 -0.55 8.43 8.08 1i8tA1 GLY 150 HA2 0.03 -0.03 0.39 -0.51 4.01 3.88 1i8tA1 GLY 150 HA3 0.06 0.20 0.29 -0.51 4.01 4.05 1i8tA1 TYR 151 H 0.14 0.13 -0.40 -0.55 8.29 7.61 1i8tA1 TYR 151 HA 0.05 0.17 0.41 -0.75 4.56 4.43 1i8tA1 TYR 151 HB2 0.02 -0.00 0.01 -0.04 3.06 3.05 1i8tA1 TYR 151 HB3 0.02 0.09 0.12 -0.04 2.98 3.17 1i8tA1 TYR 151 HD2 0.07 0.06 -0.11 -0.04 7.15 7.13 1i8tA1 TYR 151 HE2 0.05 0.05 -0.02 -0.04 6.85 6.89 1i8tA1 THR 152 H 0.19 0.72 0.03 -0.55 8.28 8.66 1i8tA1 THR 152 HA 0.23 0.00 0.36 -0.75 4.39 4.23 1i8tA1 THR 152 HB 0.12 0.03 0.05 -0.04 4.32 4.48 1i8tA1 THR 152 HG23 0.20 -0.02 -0.13 -0.04 1.22 1.22 1i8tA1 GLU 153 H 0.07 0.62 -0.16 -0.55 8.60 8.59 1i8tA1 GLU 153 HA 0.13 0.16 0.49 -0.75 4.29 4.31 1i8tA1 GLU 153 HB2 0.05 0.10 0.08 -0.04 2.09 2.27 1i8tA1 GLU 153 HB3 0.06 -0.05 -0.00 -0.04 1.99 1.96 1i8tA1 GLU 153 HG2 0.08 -0.10 0.07 -0.04 2.34 2.35 1i8tA1 GLU 153 HG3 0.04 0.37 0.10 -0.04 2.34 2.81 1i8tA1 LYS 154 H -0.01 0.48 -0.24 -0.55 8.42 8.09 1i8tA1 LYS 154 HA 0.00 0.05 0.59 -0.75 4.32 4.21 1i8tA1 LYS 154 HB2 -0.11 0.11 0.22 -0.04 1.87 2.05 1i8tA1 LYS 154 HB3 -0.07 -0.02 -0.00 -0.04 1.79 1.66 1i8tA1 LYS 154 HG2 -0.00 -0.07 0.06 -0.04 1.46 1.41 1i8tA1 LYS 154 HG3 0.00 -0.02 0.06 -0.04 1.46 1.46 1i8tA1 LYS 154 HD2 -0.04 0.06 -0.05 -0.04 1.69 1.62 1i8tA1 LYS 154 HD3 -0.02 0.11 -0.02 -0.04 1.68 1.72 1i8tA1 LYS 154 HE2 0.04 -0.17 -0.31 -0.04 2.99 2.51 1i8tA1 LYS 154 HE3 -0.03 -0.14 0.00 -0.04 2.99 2.78 1i8tA1 GLN 155 H -0.20 0.56 0.04 -0.55 8.47 8.32 1i8tA1 GLN 155 HA -0.22 0.06 0.45 -0.75 4.36 3.90 1i8tA1 GLN 155 HB2 -0.50 -0.07 0.06 -0.04 2.15 1.60 1i8tA1 GLN 155 HB3 -0.53 0.05 0.10 -0.04 2.02 1.60 1i8tA1 GLN 155 HG2 -0.06 0.08 0.10 -0.04 2.40 2.47 1i8tA1 GLN 155 HG3 -1.49 -0.00 -0.31 -0.04 2.39 0.54 1i8tA1 GLN 155 HE21 -0.23 -0.04 -0.06 -0.04 6.97 6.60 1i8tA1 GLN 155 HE22 -0.81 -0.01 -0.07 -0.04 7.69 6.76 1i8tA1 TRP 156 H 0.13 0.47 -0.22 -0.55 7.97 7.80 1i8tA1 TRP 156 HA 0.07 0.16 0.83 -0.75 4.62 4.93 1i8tA1 TRP 156 HB2 0.01 0.11 0.02 -0.04 3.23 3.33 1i8tA1 TRP 156 HB3 0.03 -0.08 0.04 -0.04 3.23 3.17 1i8tA1 TRP 156 HD1 -0.03 0.17 0.04 -0.04 7.22 7.36 1i8tA1 TRP 156 HE1 -0.09 -0.04 -0.11 -0.04 10.20 9.92 1i8tA1 TRP 156 HE3 0.06 -0.02 -0.04 -0.04 7.59 7.54 1i8tA1 TRP 156 HZ2 -0.17 0.00 -0.05 -0.04 7.44 7.18 1i8tA1 TRP 156 HZ3 0.03 -0.01 -0.41 -0.04 7.13 6.71 1i8tA1 TRP 156 HH2 0.01 0.07 -0.07 -0.04 7.19 7.16 1i8tA1 GLY 157 H 0.09 0.25 -0.50 -0.55 8.43 7.72 1i8tA1 GLY 157 HA2 0.08 0.14 0.34 -0.51 4.01 4.06 1i8tA1 GLY 157 HA3 0.10 -0.05 0.32 -0.51 4.01 3.86 1i8tA1 ARG 158 H 0.18 0.22 -0.31 -0.55 8.46 7.99 1i8tA1 ARG 158 HA 0.10 0.11 0.69 -0.75 4.34 4.48 1i8tA1 ARG 158 HB2 0.16 -0.05 -0.18 -0.04 1.90 1.79 1i8tA1 ARG 158 HB3 0.08 -0.10 0.00 -0.04 1.80 1.74 1i8tA1 ARG 158 HG2 0.12 -0.07 -0.02 -0.04 1.67 1.66 1i8tA1 ARG 158 HG3 0.18 0.32 -0.53 -0.04 1.67 1.60 1i8tA1 ARG 158 HD2 0.29 0.06 -0.05 -0.04 3.22 3.48 1i8tA1 ARG 158 HD3 0.11 -0.10 -0.08 -0.04 3.22 3.11 1i8tA1 SER 159 H 0.06 0.14 0.10 -0.55 8.46 8.21 1i8tA1 SER 159 HA 0.06 0.13 0.49 -0.75 4.49 4.42 1i8tA1 SER 159 HB2 0.05 0.06 0.09 -0.04 3.95 4.11 1i8tA1 SER 159 HB3 0.04 0.09 0.13 -0.04 3.93 4.15 1i8tA1 ALA 160 H 0.07 0.20 0.17 -0.55 8.40 8.29 1i8tA1 ALA 160 HA 0.02 0.17 0.36 -0.75 4.34 4.14 1i8tA1 ALA 160 HB3 0.13 0.03 0.06 -0.04 1.41 1.59 1i8tA1 LYS 161 H 0.03 0.13 -0.12 -0.55 8.42 7.91 1i8tA1 LYS 161 HA -0.04 -0.03 0.41 -0.75 4.32 3.90 1i8tA1 LYS 161 HB2 0.01 -0.03 0.08 -0.04 1.87 1.89 1i8tA1 LYS 161 HB3 0.01 0.04 -0.03 -0.04 1.79 1.77 1i8tA1 LYS 161 HG2 0.00 0.04 -0.01 -0.04 1.46 1.46 1i8tA1 LYS 161 HG3 -0.01 0.06 0.03 -0.04 1.46 1.50 1i8tA1 LYS 161 HD2 -0.04 -0.07 0.05 -0.04 1.69 1.59 1i8tA1 LYS 161 HD3 -0.03 -0.03 -0.00 -0.04 1.68 1.57 1i8tA1 LYS 161 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.97 1i8tA1 LYS 161 HE3 -0.01 0.04 0.00 -0.04 2.99 2.98 1i8tA1 GLU 162 H -0.00 0.19 -0.73 -0.55 8.60 7.51 1i8tA1 GLU 162 HA -0.02 0.18 0.75 -0.75 4.29 4.44 1i8tA1 GLU 162 HB2 0.01 0.16 0.03 -0.04 2.09 2.25 1i8tA1 GLU 162 HB3 0.01 -0.00 0.04 -0.04 1.99 1.99 1i8tA1 GLU 162 HG2 0.01 -0.12 -0.17 -0.04 2.34 2.02 1i8tA1 GLU 162 HG3 0.03 -0.05 0.01 -0.04 2.34 2.29 1i8tA1 LEU 163 H -0.06 0.15 -0.07 -0.55 8.37 7.83 1i8tA1 LEU 163 HA -0.13 0.15 0.66 -0.75 4.35 4.27 1i8tA1 LEU 163 HB2 -0.19 -0.09 0.08 -0.04 1.64 1.40 1i8tA1 LEU 163 HB3 -0.37 0.05 0.05 -0.04 1.64 1.33 1i8tA1 LEU 163 HG -0.06 0.09 -0.15 -0.04 1.64 1.48 1i8tA1 LEU 163 HD13 -0.11 -0.02 -0.19 -0.04 0.93 0.57 1i8tA1 LEU 163 HD23 -0.23 0.01 -0.08 -0.04 0.89 0.55 1i8tA1 PRO 164 HA -0.10 0.20 0.46 -0.51 4.44 4.49 1i8tA1 PRO 164 HB2 -0.12 -0.04 -0.08 -0.04 2.28 1.99 1i8tA1 PRO 164 HB3 -0.06 0.07 0.08 -0.04 2.02 2.07 1i8tA1 PRO 164 HG2 -0.11 0.13 -0.17 -0.04 2.03 1.84 1i8tA1 PRO 164 HG3 -0.07 0.01 0.08 -0.04 2.03 2.01 1i8tA1 PRO 164 HD2 -0.30 0.08 0.13 -0.04 3.68 3.55 1i8tA1 PRO 164 HD3 -0.15 0.18 0.21 -0.04 3.65 3.84 1i8tA1 ALA 165 H -0.15 0.28 -0.10 -0.55 8.40 7.88 1i8tA1 ALA 165 HA -0.32 -0.01 -0.27 -0.75 4.34 2.99 1i8tA1 ALA 165 HB3 -0.49 0.01 -0.17 -0.04 1.41 0.71 1i8tA1 PHE 166 H -0.07 0.06 -0.38 -0.55 8.34 7.40 1i8tA1 PHE 166 HA -0.07 0.31 0.93 -0.75 4.62 5.03 1i8tA1 PHE 166 HB2 -0.05 -0.00 0.02 -0.04 3.15 3.07 1i8tA1 PHE 166 HB3 -0.04 0.02 0.10 -0.04 3.06 3.10 1i8tA1 PHE 166 HD2 -0.04 0.00 -0.05 -0.04 7.28 7.16 1i8tA1 PHE 166 HE2 -0.03 0.03 -0.05 -0.04 7.38 7.29 1i8tA1 PHE 166 HZ -0.03 0.03 -0.05 -0.04 7.32 7.24 1i8tA1 ILE 167 H -0.20 0.43 -0.37 -0.55 8.25 7.56 1i8tA1 ILE 167 HA -0.21 0.05 0.38 -0.75 4.18 3.65 1i8tA1 ILE 167 HB -0.42 -0.04 0.06 -0.04 1.89 1.45 1i8tA1 ILE 167 HG12 -1.88 -0.00 -0.03 -0.04 1.49 -0.46 1i8tA1 ILE 167 HG13 -1.31 0.05 0.03 -0.04 1.21 -0.07 1i8tA1 ILE 167 HG23 -0.53 0.03 -0.12 -0.04 0.93 0.27 1i8tA1 ILE 167 HD13 -0.49 0.00 0.05 -0.04 0.88 0.41 1i8tA1 ILE 168 H -0.08 0.15 -0.36 -0.55 8.25 7.40 1i8tA1 ILE 168 HA 0.04 0.18 0.90 -0.75 4.18 4.54 1i8tA1 ILE 168 HB 0.09 0.06 -0.05 -0.04 1.89 1.95 1i8tA1 ILE 168 HG12 -0.03 -0.07 -0.04 -0.04 1.49 1.31 1i8tA1 ILE 168 HG13 0.04 0.06 -0.31 -0.04 1.21 0.96 1i8tA1 ILE 168 HG23 0.22 -0.01 -0.22 -0.04 0.93 0.88 1i8tA1 ILE 168 HD13 0.10 -0.01 -0.08 -0.04 0.88 0.85 1i8tA1 LYS 169 H -0.02 0.10 0.06 -0.55 8.42 8.01 1i8tA1 LYS 169 HA 0.07 0.02 0.42 -0.75 4.32 4.08 1i8tA1 LYS 169 HB2 0.08 0.04 0.04 -0.04 1.87 1.98 1i8tA1 LYS 169 HB3 0.03 -0.01 0.09 -0.04 1.79 1.87 1i8tA1 LYS 169 HG2 -0.00 -0.05 0.09 -0.04 1.46 1.46 1i8tA1 LYS 169 HG3 0.08 0.06 -0.11 -0.04 1.46 1.44 1i8tA1 LYS 169 HD2 -0.25 0.01 0.01 -0.04 1.69 1.42 1i8tA1 LYS 169 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.62 1i8tA1 LYS 169 HE2 0.19 0.03 -0.01 -0.04 2.99 3.16 1i8tA1 LYS 169 HE3 0.36 -0.08 -0.04 -0.04 2.99 3.19 1i8tA1 ARG 170 H 0.09 0.06 0.18 -0.55 8.46 8.23 1i8tA1 ARG 170 HA 0.04 0.06 0.45 -0.75 4.34 4.14 1i8tA1 ARG 170 HB2 0.05 0.04 0.08 -0.04 1.90 2.02 1i8tA1 ARG 170 HB3 0.10 -0.01 0.15 -0.04 1.80 2.00 1i8tA1 ARG 170 HG2 0.06 -0.07 0.01 -0.04 1.67 1.64 1i8tA1 ARG 170 HG3 0.03 -0.03 -0.30 -0.04 1.67 1.33 1i8tA1 ARG 170 HD2 0.02 -0.06 -0.16 -0.04 3.22 2.99 1i8tA1 ARG 170 HD3 0.03 0.14 -0.07 -0.04 3.22 3.28 1i8tA1 ILE 171 H 0.02 0.08 0.15 -0.55 8.25 7.95 1i8tA1 ILE 171 HA -0.21 0.19 0.87 -0.75 4.18 4.28 1i8tA1 ILE 171 HB -0.64 0.07 0.19 -0.04 1.89 1.47 1i8tA1 ILE 171 HG12 0.11 -0.06 0.05 -0.04 1.49 1.56 1i8tA1 ILE 171 HG13 0.03 0.13 -0.24 -0.04 1.21 1.09 1i8tA1 ILE 171 HG23 -0.22 -0.00 -0.04 -0.04 0.93 0.63 1i8tA1 ILE 171 HD13 -0.41 -0.02 0.02 -0.04 0.88 0.43 1i8tA1 PRO 172 HA -0.04 0.04 0.46 -0.51 4.44 4.39 1i8tA1 PRO 172 HB2 -0.16 0.03 -0.02 -0.04 2.28 2.09 1i8tA1 PRO 172 HB3 -0.09 -0.01 -0.04 -0.04 2.02 1.84 1i8tA1 PRO 172 HG2 -0.18 0.15 -0.07 -0.04 2.03 1.89 1i8tA1 PRO 172 HG3 -0.10 -0.06 0.02 -0.04 2.03 1.84 1i8tA1 PRO 172 HD2 -0.51 0.12 0.28 -0.04 3.68 3.53 1i8tA1 PRO 172 HD3 -0.33 0.10 0.28 -0.04 3.65 3.66 1i8tA1 VAL 173 H -0.02 0.22 0.10 -0.55 8.24 8.00 1i8tA1 VAL 173 HA 0.09 0.22 0.85 -0.75 4.13 4.54 1i8tA1 VAL 173 HB 0.00 -0.05 0.20 -0.04 2.12 2.23 1i8tA1 VAL 173 HG13 -0.04 0.01 -0.06 -0.04 0.97 0.85 1i8tA1 VAL 173 HG23 0.02 0.02 -0.12 -0.04 0.95 0.83 1i8tA1 ARG 174 H -0.16 0.79 0.32 -0.55 8.46 8.85 1i8tA1 ARG 174 HA -0.17 0.17 0.88 -0.75 4.34 4.47 1i8tA1 ARG 174 HB2 -0.06 -0.11 0.07 -0.04 1.90 1.77 1i8tA1 ARG 174 HB3 -0.07 0.06 -0.13 -0.04 1.80 1.61 1i8tA1 ARG 174 HG2 -0.14 0.14 -0.11 -0.04 1.67 1.52 1i8tA1 ARG 174 HG3 -0.17 -0.12 -0.00 -0.04 1.67 1.33 1i8tA1 ARG 174 HD2 -0.10 0.13 -0.05 -0.04 3.22 3.15 1i8tA1 ARG 174 HD3 -0.06 -0.09 -0.09 -0.04 3.22 2.94 1i8tA1 PHE 175 H 0.08 0.18 0.09 -0.55 8.34 8.14 1i8tA1 PHE 175 HA 0.15 0.21 0.95 -0.75 4.62 5.17 1i8tA1 PHE 175 HB2 0.05 0.01 0.12 -0.04 3.15 3.30 1i8tA1 PHE 175 HB3 0.07 -0.06 0.20 -0.04 3.06 3.23 1i8tA1 PHE 175 HD2 0.10 -0.03 -0.05 -0.04 7.28 7.26 1i8tA1 PHE 175 HE2 -0.14 0.04 -0.20 -0.04 7.38 7.05 1i8tA1 PHE 175 HZ -0.08 0.09 -0.07 -0.04 7.32 7.21 1i8tA1 THR 176 H -0.06 0.24 -0.17 -0.55 8.28 7.74 1i8tA1 THR 176 HA 0.08 0.21 0.76 -0.75 4.39 4.68 1i8tA1 THR 176 HB 0.07 0.06 0.02 -0.04 4.32 4.42 1i8tA1 THR 176 HG23 0.07 0.00 -0.10 -0.04 1.22 1.16 1i8tA1 PHE 177 H 0.31 0.25 0.09 -0.55 8.34 8.44 1i8tA1 PHE 177 HA -0.06 -0.12 0.62 -0.75 4.62 4.30 1i8tA1 PHE 177 HB2 -0.03 0.05 0.20 -0.04 3.15 3.33 1i8tA1 PHE 177 HB3 -0.04 0.04 0.03 -0.04 3.06 3.05 1i8tA1 PHE 177 HD2 -0.02 -0.02 -0.02 -0.04 7.28 7.17 1i8tA1 PHE 177 HE2 -0.04 0.10 -0.05 -0.04 7.38 7.35 1i8tA1 PHE 177 HZ -0.02 0.08 0.04 -0.04 7.32 7.38 1i8tA1 ASP 178 H -0.08 0.17 0.01 -0.55 8.40 7.95 1i8tA1 ASP 178 HA -0.01 0.10 0.62 -0.75 4.63 4.59 1i8tA1 ASP 178 HB2 -0.00 0.07 -0.43 -0.04 2.71 2.30 1i8tA1 ASP 178 HB3 -0.05 0.02 -0.09 -0.04 2.70 2.53 1i8tA1 ASN 179 H -0.04 0.16 0.04 -0.55 8.53 8.14 1i8tA1 ASN 179 HA -0.11 0.23 0.51 -0.75 4.76 4.65 1i8tA1 ASN 179 HB2 -0.07 -0.04 0.09 -0.04 2.88 2.82 1i8tA1 ASN 179 HB3 -0.08 0.21 0.25 -0.04 2.79 3.13 1i8tA1 ASN 179 HD21 -0.03 -0.04 -0.02 -0.04 7.03 6.90 1i8tA1 ASN 179 HD22 -0.05 0.05 0.02 -0.04 7.74 7.71 1i8tA1 ASN 180 H -0.06 -0.01 -0.59 -0.55 8.53 7.32 1i8tA1 ASN 180 HA -0.05 0.06 0.43 -0.75 4.76 4.45 1i8tA1 ASN 180 HB2 -0.03 -0.06 0.01 -0.04 2.88 2.76 1i8tA1 ASN 180 HB3 -0.04 0.01 0.02 -0.04 2.79 2.74 1i8tA1 ASN 180 HD21 0.03 0.03 -0.02 -0.04 7.03 7.03 1i8tA1 ASN 180 HD22 -0.01 -0.06 -0.02 -0.04 7.74 7.60 1i8tA1 TYR 181 H -0.03 0.58 0.39 -0.55 8.29 8.69 1i8tA1 TYR 181 HA -0.29 0.06 0.42 -0.75 4.56 3.99 1i8tA1 TYR 181 HB2 -0.32 0.27 0.13 -0.04 3.06 3.10 1i8tA1 TYR 181 HB3 -0.82 -0.16 0.10 -0.04 2.98 2.06 1i8tA1 TYR 181 HD2 -1.03 0.01 -0.11 -0.04 7.15 5.98 1i8tA1 TYR 181 HE2 -0.20 -0.02 -0.04 -0.04 6.85 6.55 1i8tA1 PHE 182 H -0.00 0.08 -0.10 -0.55 8.34 7.77 1i8tA1 PHE 182 HA -0.13 0.23 1.01 -0.75 4.62 4.98 1i8tA1 PHE 182 HB2 -0.03 0.04 0.00 -0.04 3.15 3.12 1i8tA1 PHE 182 HB3 -0.15 -0.13 0.02 -0.04 3.06 2.76 1i8tA1 PHE 182 HD2 -0.13 0.01 -0.02 -0.04 7.28 7.10 1i8tA1 PHE 182 HE2 0.09 -0.02 -0.05 -0.04 7.38 7.37 1i8tA1 PHE 182 HZ 0.16 -0.01 -0.03 -0.04 7.32 7.40 1i8tA1 SER 183 H 0.09 0.13 0.10 -0.55 8.46 8.24 1i8tA1 SER 183 HA 0.01 0.23 0.53 -0.75 4.49 4.51 1i8tA1 SER 183 HB2 -0.00 0.01 0.10 -0.04 3.95 4.02 1i8tA1 SER 183 HB3 -0.01 0.05 0.01 -0.04 3.93 3.94 1i8tA1 ASP 184 H 0.09 -0.05 -0.37 -0.55 8.40 7.52 1i8tA1 ASP 184 HA -0.04 0.01 0.28 -0.75 4.63 4.12 1i8tA1 ASP 184 HB2 0.01 0.14 -0.08 -0.04 2.71 2.74 1i8tA1 ASP 184 HB3 -0.08 0.10 -0.06 -0.04 2.70 2.62 1i8tA1 ARG 185 H -0.22 0.05 0.20 -0.55 8.46 7.94 1i8tA1 ARG 185 HA -0.30 0.17 0.54 -0.75 4.34 4.00 1i8tA1 ARG 185 HB2 -0.33 0.03 0.13 -0.04 1.90 1.68 1i8tA1 ARG 185 HB3 -0.52 -0.08 0.22 -0.04 1.80 1.37 1i8tA1 ARG 185 HG2 -0.94 -0.04 -0.03 -0.04 1.67 0.62 1i8tA1 ARG 185 HG3 -2.09 0.01 -0.39 -0.04 1.67 -0.84 1i8tA1 ARG 185 HD2 -0.42 -0.01 0.02 -0.04 3.22 2.77 1i8tA1 ARG 185 HD3 -0.37 0.05 0.14 -0.04 3.22 2.99 1i8tA1 TYR 186 H -0.32 0.30 0.08 -0.55 8.29 7.80 1i8tA1 TYR 186 HA -0.67 0.25 0.90 -0.75 4.56 4.29 1i8tA1 TYR 186 HB2 -0.70 -0.13 -0.01 -0.04 3.06 2.18 1i8tA1 TYR 186 HB3 -2.88 0.04 -0.06 -0.04 2.98 0.04 1i8tA1 TYR 186 HD2 -0.58 0.02 -0.25 -0.04 7.15 6.30 1i8tA1 TYR 186 HE2 -0.09 0.03 -0.19 -0.04 6.85 6.56 1i8tA1 GLN 187 H -0.34 0.34 0.11 -0.55 8.47 8.03 1i8tA1 GLN 187 HA 0.26 0.17 0.68 -0.75 4.36 4.72 1i8tA1 GLN 187 HB2 0.13 -0.03 -0.09 -0.04 2.15 2.12 1i8tA1 GLN 187 HB3 0.11 0.02 -0.08 -0.04 2.02 2.03 1i8tA1 GLN 187 HG2 0.37 0.28 -0.17 -0.04 2.40 2.84 1i8tA1 GLN 187 HG3 0.37 0.08 0.07 -0.04 2.39 2.87 1i8tA1 GLN 187 HE21 0.22 -0.08 0.04 -0.04 6.97 7.11 1i8tA1 GLN 187 HE22 0.18 0.10 -0.08 -0.04 7.69 7.84 1i8tA1 GLY 188 H 0.66 0.49 0.32 -0.55 8.43 9.36 1i8tA1 GLY 188 HA2 0.53 0.06 0.40 -0.51 4.01 4.50 1i8tA1 GLY 188 HA3 0.71 0.31 0.49 -0.51 4.01 5.00 1i8tA1 ILE 189 H 0.32 0.12 0.23 -0.55 8.25 8.37 1i8tA1 ILE 189 HA 0.05 0.15 0.94 -0.75 4.18 4.57 1i8tA1 ILE 189 HB 0.04 0.01 0.09 -0.04 1.89 1.99 1i8tA1 ILE 189 HG12 0.29 -0.14 -0.27 -0.04 1.49 1.34 1i8tA1 ILE 189 HG13 -0.18 0.16 0.04 -0.04 1.21 1.19 1i8tA1 ILE 189 HG23 -0.17 0.04 -0.08 -0.04 0.93 0.67 1i8tA1 ILE 189 HD13 0.02 -0.03 0.08 -0.04 0.88 0.91 1i8tA1 PRO 190 HA -1.17 0.22 0.49 -0.51 4.44 3.46 1i8tA1 PRO 190 HB2 -0.69 0.18 -0.22 -0.04 2.28 1.51 1i8tA1 PRO 190 HB3 -1.45 0.06 -0.09 -0.04 2.02 0.50 1i8tA1 PRO 190 HG2 -1.06 -0.20 -0.22 -0.04 2.03 0.51 1i8tA1 PRO 190 HG3 -1.53 0.01 -0.16 -0.04 2.03 0.31 1i8tA1 PRO 190 HD2 -1.07 0.09 0.20 -0.04 3.68 2.86 1i8tA1 PRO 190 HD3 -0.98 0.13 0.10 -0.04 3.65 2.85 1i8tA1 VAL 191 H -0.30 0.77 0.38 -0.55 8.24 8.55 1i8tA1 VAL 191 HA -0.13 -0.02 0.54 -0.75 4.13 3.77 1i8tA1 VAL 191 HB -0.09 0.07 0.17 -0.04 2.12 2.22 1i8tA1 VAL 191 HG13 -0.04 -0.00 -0.06 -0.04 0.97 0.83 1i8tA1 VAL 191 HG23 -0.02 -0.00 -0.05 -0.04 0.95 0.84 1i8tA1 GLY 192 H -0.12 0.13 0.19 -0.55 8.43 8.08 1i8tA1 GLY 192 HA2 -0.10 -0.01 0.32 -0.51 4.01 3.71 1i8tA1 GLY 192 HA3 -0.13 0.22 0.72 -0.51 4.01 4.31 1i8tA1 GLY 193 H -0.28 0.58 -0.25 -0.55 8.43 7.94 1i8tA1 GLY 193 HA2 -0.32 0.07 0.31 -0.51 4.01 3.56 1i8tA1 GLY 193 HA3 -0.20 0.05 0.53 -0.51 4.01 3.87 1i8tA1 TYR 194 H -0.15 0.21 0.13 -0.55 8.29 7.93 1i8tA1 TYR 194 HA -0.17 0.15 0.54 -0.75 4.56 4.32 1i8tA1 TYR 194 HB2 -0.22 0.25 0.09 -0.04 3.06 3.14 1i8tA1 TYR 194 HB3 -0.10 -0.06 -0.02 -0.04 2.98 2.76 1i8tA1 TYR 194 HD2 -0.25 -0.01 0.04 -0.04 7.15 6.89 1i8tA1 TYR 194 HE2 -0.05 0.04 0.05 -0.04 6.85 6.84 1i8tA1 THR 195 H -0.09 0.09 -0.06 -0.55 8.28 7.67 1i8tA1 THR 195 HA 0.07 0.05 0.35 -0.75 4.39 4.10 1i8tA1 THR 195 HB -0.09 0.05 0.09 -0.04 4.32 4.32 1i8tA1 THR 195 HG23 0.12 0.02 -0.07 -0.04 1.22 1.25 1i8tA1 LYS 196 H -0.09 0.16 -0.41 -0.55 8.42 7.53 1i8tA1 LYS 196 HA -0.05 0.06 0.31 -0.75 4.32 3.89 1i8tA1 LYS 196 HB2 -0.09 0.05 -0.01 -0.04 1.87 1.78 1i8tA1 LYS 196 HB3 -0.13 0.16 -0.16 -0.04 1.79 1.61 1i8tA1 LYS 196 HG2 -0.09 0.03 -0.27 -0.04 1.46 1.09 1i8tA1 LYS 196 HG3 -0.07 -0.03 -0.01 -0.04 1.46 1.31 1i8tA1 LYS 196 HD2 -0.09 -0.04 0.01 -0.04 1.69 1.52 1i8tA1 LYS 196 HD3 -0.12 0.11 -0.05 -0.04 1.68 1.58 1i8tA1 LYS 196 HE2 -0.08 0.06 -0.01 -0.04 2.99 2.92 1i8tA1 LYS 196 HE3 -0.06 -0.03 -0.01 -0.04 2.99 2.84 1i8tA1 LEU 197 H -0.10 0.18 -0.37 -0.55 8.37 7.53 1i8tA1 LEU 197 HA -0.08 0.13 0.35 -0.75 4.35 4.00 1i8tA1 LEU 197 HB2 -0.15 0.05 0.03 -0.04 1.64 1.53 1i8tA1 LEU 197 HB3 -0.02 0.05 0.15 -0.04 1.64 1.77 1i8tA1 LEU 197 HG 0.02 -0.02 -0.31 -0.04 1.64 1.29 1i8tA1 LEU 197 HD13 -0.05 0.02 0.00 -0.04 0.93 0.86 1i8tA1 LEU 197 HD23 0.13 -0.03 -0.05 -0.04 0.89 0.89 1i8tA1 ILE 198 H 0.02 0.56 -0.14 -0.55 8.25 8.14 1i8tA1 ILE 198 HA 0.01 0.03 0.36 -0.75 4.18 3.84 1i8tA1 ILE 198 HB 0.06 0.07 0.07 -0.04 1.89 2.05 1i8tA1 ILE 198 HG12 0.05 -0.01 -0.09 -0.04 1.49 1.40 1i8tA1 ILE 198 HG13 0.07 0.03 -0.05 -0.04 1.21 1.22 1i8tA1 ILE 198 HG23 0.04 -0.02 -0.09 -0.04 0.93 0.82 1i8tA1 ILE 198 HD13 0.06 -0.04 -0.06 -0.04 0.88 0.79 1i8tA1 GLU 199 H -0.01 0.39 -0.45 -0.55 8.60 7.99 1i8tA1 GLU 199 HA 0.00 -0.02 0.37 -0.75 4.29 3.88 1i8tA1 GLU 199 HB2 -0.02 0.12 0.18 -0.04 2.09 2.33 1i8tA1 GLU 199 HB3 -0.02 0.01 -0.06 -0.04 1.99 1.89 1i8tA1 GLU 199 HG2 0.01 -0.02 -0.00 -0.04 2.34 2.29 1i8tA1 GLU 199 HG3 0.02 -0.06 -0.02 -0.04 2.34 2.24 1i8tA1 LYS 200 H -0.04 0.41 -0.22 -0.55 8.42 8.02 1i8tA1 LYS 200 HA -0.05 0.02 0.40 -0.75 4.32 3.93 1i8tA1 LYS 200 HB2 -0.08 0.10 0.11 -0.04 1.87 1.96 1i8tA1 LYS 200 HB3 -0.08 0.01 0.03 -0.04 1.79 1.70 1i8tA1 LYS 200 HG2 -0.07 0.13 0.06 -0.04 1.46 1.54 1i8tA1 LYS 200 HG3 -0.09 0.11 -0.01 -0.04 1.46 1.43 1i8tA1 LYS 200 HD2 -0.05 -0.08 -0.01 -0.04 1.69 1.50 1i8tA1 LYS 200 HD3 -0.06 -0.03 0.01 -0.04 1.68 1.56 1i8tA1 LYS 200 HE2 -0.07 0.11 0.07 -0.04 2.99 3.07 1i8tA1 LYS 200 HE3 -0.07 0.01 0.06 -0.04 2.99 2.95 1i8tA1 MET 201 H -0.04 0.25 -0.30 -0.55 8.47 7.83 1i8tA1 MET 201 HA -0.05 0.08 0.39 -0.75 4.52 4.18 1i8tA1 MET 201 HB2 -0.01 0.04 0.07 -0.04 2.15 2.22 1i8tA1 MET 201 HB3 -0.00 0.09 -0.09 -0.04 2.03 1.99 1i8tA1 MET 201 HG2 -0.05 0.03 -0.06 -0.04 2.63 2.50 1i8tA1 MET 201 HG3 -0.04 0.16 -0.03 -0.04 2.56 2.60 1i8tA1 MET 201 HE3 0.08 -0.01 -0.12 -0.04 2.10 2.01 1i8tA1 LEU 202 H -0.01 0.34 -0.27 -0.55 8.37 7.88 1i8tA1 LEU 202 HA -0.01 0.13 0.49 -0.75 4.35 4.21 1i8tA1 LEU 202 HB2 -0.00 0.03 0.04 -0.04 1.64 1.67 1i8tA1 LEU 202 HB3 -0.01 -0.06 0.04 -0.04 1.64 1.57 1i8tA1 LEU 202 HG -0.00 0.05 -0.06 -0.04 1.64 1.59 1i8tA1 LEU 202 HD13 0.00 -0.05 -0.07 -0.04 0.93 0.77 1i8tA1 LEU 202 HD23 -0.01 0.00 -0.13 -0.04 0.89 0.71 1i8tA1 GLU 203 H -0.02 0.26 -0.52 -0.55 8.60 7.77 1i8tA1 GLU 203 HA -0.01 -0.14 0.39 -0.75 4.29 3.78 1i8tA1 GLU 203 HB2 -0.03 0.10 0.20 -0.04 2.09 2.32 1i8tA1 GLU 203 HB3 -0.03 0.07 0.07 -0.04 1.99 2.07 1i8tA1 GLU 203 HG2 -0.02 -0.02 -0.05 -0.04 2.34 2.21 1i8tA1 GLU 203 HG3 -0.02 -0.10 0.06 -0.04 2.34 2.25 1i8tA1 GLY 204 H -0.00 0.03 0.21 -0.55 8.43 8.12 1i8tA1 GLY 204 HA2 0.01 -0.07 0.34 -0.51 4.01 3.77 1i8tA1 GLY 204 HA3 0.00 0.09 0.48 -0.51 4.01 4.07 1i8tA1 VAL 205 H 0.01 0.28 0.03 -0.55 8.24 8.01 1i8tA1 VAL 205 HA 0.03 0.17 0.93 -0.75 4.13 4.51 1i8tA1 VAL 205 HB 0.00 0.11 -0.01 -0.04 2.12 2.18 1i8tA1 VAL 205 HG13 0.00 -0.01 -0.17 -0.04 0.97 0.75 1i8tA1 VAL 205 HG23 0.01 0.04 -0.31 -0.04 0.95 0.65 1i8tA1 ASP 206 H 0.05 0.30 0.20 -0.55 8.40 8.41 1i8tA1 ASP 206 HA 0.03 0.04 0.60 -0.75 4.63 4.55 1i8tA1 ASP 206 HB2 0.03 0.12 0.34 -0.04 2.71 3.16 1i8tA1 ASP 206 HB3 0.04 -0.04 0.05 -0.04 2.70 2.71 1i8tA1 VAL 207 H -0.00 0.23 0.23 -0.55 8.24 8.15 1i8tA1 VAL 207 HA -0.04 0.21 1.00 -0.75 4.13 4.54 1i8tA1 VAL 207 HB -0.01 -0.02 0.08 -0.04 2.12 2.14 1i8tA1 VAL 207 HG13 -0.02 -0.05 -0.24 -0.04 0.97 0.62 1i8tA1 VAL 207 HG23 -0.01 0.06 -0.26 -0.04 0.95 0.70 1i8tA1 LYS 208 H -0.04 0.79 0.34 -0.55 8.42 8.96 1i8tA1 LYS 208 HA -0.02 0.16 1.05 -0.75 4.32 4.76 1i8tA1 LYS 208 HB2 -0.03 -0.04 0.16 -0.04 1.87 1.92 1i8tA1 LYS 208 HB3 -0.02 0.07 0.01 -0.04 1.79 1.82 1i8tA1 LYS 208 HG2 -0.01 0.05 -0.08 -0.04 1.46 1.38 1i8tA1 LYS 208 HG3 -0.03 -0.02 -0.19 -0.04 1.46 1.19 1i8tA1 LYS 208 HD2 0.01 0.02 -0.07 -0.04 1.69 1.61 1i8tA1 LYS 208 HD3 -0.01 -0.03 -0.07 -0.04 1.68 1.53 1i8tA1 LYS 208 HE2 -0.00 0.02 -0.04 -0.04 2.99 2.93 1i8tA1 LYS 208 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 1i8tA1 LEU 209 H -0.02 0.15 0.13 -0.55 8.37 8.08 1i8tA1 LEU 209 HA -0.05 0.13 0.82 -0.75 4.35 4.49 1i8tA1 LEU 209 HB2 -0.03 0.01 0.01 -0.04 1.64 1.59 1i8tA1 LEU 209 HB3 -0.06 0.05 0.13 -0.04 1.64 1.72 1i8tA1 LEU 209 HG -0.02 0.03 -0.13 -0.04 1.64 1.48 1i8tA1 LEU 209 HD13 -0.02 0.01 -0.19 -0.04 0.93 0.68 1i8tA1 LEU 209 HD23 -0.05 -0.01 -0.31 -0.04 0.89 0.47 1i8tA1 GLY 210 H -0.06 0.51 -0.05 -0.55 8.43 8.28 1i8tA1 GLY 210 HA2 -0.04 0.15 0.19 -0.51 4.01 3.79 1i8tA1 GLY 210 HA3 -0.03 -0.01 0.34 -0.51 4.01 3.80 1i8tA1 ILE 211 H -0.03 0.61 -0.13 -0.55 8.25 8.15 1i8tA1 ILE 211 HA -0.01 0.20 0.99 -0.75 4.18 4.62 1i8tA1 ILE 211 HB 0.00 -0.05 -0.13 -0.04 1.89 1.67 1i8tA1 ILE 211 HG12 -0.01 0.07 -0.24 -0.04 1.49 1.28 1i8tA1 ILE 211 HG13 -0.01 0.22 -0.59 -0.04 1.21 0.78 1i8tA1 ILE 211 HG23 0.02 -0.02 -0.32 -0.04 0.93 0.56 1i8tA1 ILE 211 HD13 -0.00 -0.02 -0.12 -0.04 0.88 0.69 1i8tA1 ASP 212 H 0.00 0.28 0.03 -0.55 8.40 8.16 1i8tA1 ASP 212 HA 0.04 0.04 0.70 -0.75 4.63 4.66 1i8tA1 ASP 212 HB2 0.01 0.09 0.03 -0.04 2.71 2.80 1i8tA1 ASP 212 HB3 -0.00 0.05 0.14 -0.04 2.70 2.85 1i8tA1 PHE 213 H 0.20 0.20 0.06 -0.55 8.34 8.25 1i8tA1 PHE 213 HA -0.02 0.14 0.17 -0.75 4.62 4.15 1i8tA1 PHE 213 HB2 0.02 0.07 0.03 -0.04 3.15 3.22 1i8tA1 PHE 213 HB3 0.07 -0.09 0.08 -0.04 3.06 3.07 1i8tA1 PHE 213 HD2 0.02 -0.02 -0.13 -0.04 7.28 7.10 1i8tA1 PHE 213 HE2 -0.08 0.06 -0.14 -0.04 7.38 7.18 1i8tA1 PHE 213 HZ -0.02 0.08 -0.10 -0.04 7.32 7.24 1i8tA1 LEU 214 H 0.12 0.04 -0.25 -0.55 8.37 7.74 1i8tA1 LEU 214 HA -0.37 0.11 0.39 -0.75 4.35 3.72 1i8tA1 LEU 214 HB2 -0.00 -0.03 -0.03 -0.04 1.64 1.53 1i8tA1 LEU 214 HB3 -0.12 0.11 0.06 -0.04 1.64 1.65 1i8tA1 LEU 214 HG 0.24 -0.13 -0.02 -0.04 1.64 1.69 1i8tA1 LEU 214 HD13 0.06 0.04 -0.19 -0.04 0.93 0.80 1i8tA1 LEU 214 HD23 -0.30 0.04 -0.01 -0.04 0.89 0.58 1i8tA1 LYS 215 H -0.08 0.50 -0.50 -0.55 8.42 7.79 1i8tA1 LYS 215 HA -0.09 0.14 0.64 -0.75 4.32 4.26 1i8tA1 LYS 215 HB2 -0.04 0.14 0.07 -0.04 1.87 1.99 1i8tA1 LYS 215 HB3 -0.05 0.01 0.13 -0.04 1.79 1.84 1i8tA1 LYS 215 HG2 -0.03 0.03 0.01 -0.04 1.46 1.43 1i8tA1 LYS 215 HG3 -0.02 -0.12 -0.06 -0.04 1.46 1.22 1i8tA1 LYS 215 HD2 -0.02 -0.03 0.04 -0.04 1.69 1.64 1i8tA1 LYS 215 HD3 -0.02 0.04 0.02 -0.04 1.68 1.68 1i8tA1 LYS 215 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.96 1i8tA1 LYS 215 HE3 -0.00 -0.07 -0.02 -0.04 2.99 2.86 1i8tA1 ASP 216 H -0.25 0.47 -0.36 -0.55 8.40 7.71 1i8tA1 ASP 216 HA -0.14 0.10 0.53 -0.75 4.63 4.37 1i8tA1 ASP 216 HB2 -0.08 0.01 -0.36 -0.04 2.71 2.24 1i8tA1 ASP 216 HB3 -0.10 -0.03 0.09 -0.04 2.70 2.62 1i8tA1 LYS 217 H -0.35 0.22 -0.08 -0.55 8.42 7.65 1i8tA1 LYS 217 HA -1.13 0.09 0.34 -0.75 4.32 2.86 1i8tA1 LYS 217 HB2 -0.46 0.10 0.16 -0.04 1.87 1.63 1i8tA1 LYS 217 HB3 -0.33 -0.14 0.17 -0.04 1.79 1.44 1i8tA1 LYS 217 HG2 -0.42 0.02 -0.10 -0.04 1.46 0.92 1i8tA1 LYS 217 HG3 -0.82 -0.05 -0.02 -0.04 1.46 0.53 1i8tA1 LYS 217 HD2 -0.53 0.03 0.08 -0.04 1.69 1.23 1i8tA1 LYS 217 HD3 -0.37 -0.02 0.03 -0.04 1.68 1.28 1i8tA1 LYS 217 HE2 -0.64 -0.03 -0.02 -0.04 2.99 2.25 1i8tA1 LYS 217 HE3 -1.72 -0.07 0.03 -0.04 2.99 1.19 1i8tA1 ASP 218 H -0.21 0.13 -0.02 -0.55 8.40 7.75 1i8tA1 ASP 218 HA -0.09 0.10 0.32 -0.75 4.63 4.20 1i8tA1 ASP 218 HB2 -0.09 -0.04 0.05 -0.04 2.71 2.59 1i8tA1 ASP 218 HB3 -0.06 0.07 -0.03 -0.04 2.70 2.65 1i8tA1 SER 219 H -0.11 0.04 -0.32 -0.55 8.46 7.54 1i8tA1 SER 219 HA -0.03 0.09 0.38 -0.75 4.49 4.17 1i8tA1 SER 219 HB2 -0.05 0.06 -0.00 -0.04 3.95 3.92 1i8tA1 SER 219 HB3 -0.03 0.02 0.03 -0.04 3.93 3.91 1i8tA1 LEU 220 H -0.09 0.57 0.00 -0.55 8.37 8.30 1i8tA1 LEU 220 HA 0.03 0.04 0.44 -0.75 4.35 4.11 1i8tA1 LEU 220 HB2 -0.07 0.19 0.12 -0.04 1.64 1.84 1i8tA1 LEU 220 HB3 0.24 -0.06 -0.06 -0.04 1.64 1.71 1i8tA1 LEU 220 HG -0.01 -0.02 0.00 -0.04 1.64 1.57 1i8tA1 LEU 220 HD13 0.06 -0.02 -0.13 -0.04 0.93 0.80 1i8tA1 LEU 220 HD23 0.05 -0.00 -0.05 -0.04 0.89 0.84 1i8tA1 ALA 221 H -0.01 0.65 -0.13 -0.55 8.40 8.36 1i8tA1 ALA 221 HA 0.16 0.01 0.32 -0.75 4.34 4.08 1i8tA1 ALA 221 HB3 0.09 -0.01 -0.01 -0.04 1.41 1.44 1i8tA1 SER 222 H 0.01 0.32 -0.47 -0.55 8.46 7.77 1i8tA1 SER 222 HA 0.00 0.12 0.54 -0.75 4.49 4.40 1i8tA1 SER 222 HB2 -0.01 -0.07 0.12 -0.04 3.95 3.95 1i8tA1 SER 222 HB3 -0.01 0.00 0.10 -0.04 3.93 3.99 1i8tA1 LYS 223 H 0.02 0.35 -0.42 -0.55 8.42 7.82 1i8tA1 LYS 223 HA -0.00 0.10 0.59 -0.75 4.32 4.26 1i8tA1 LYS 223 HB2 0.05 0.21 0.14 -0.04 1.87 2.23 1i8tA1 LYS 223 HB3 0.10 -0.10 0.10 -0.04 1.79 1.85 1i8tA1 LYS 223 HG2 0.05 -0.09 0.00 -0.04 1.46 1.38 1i8tA1 LYS 223 HG3 0.04 -0.01 0.03 -0.04 1.46 1.47 1i8tA1 LYS 223 HD2 0.01 -0.08 -0.26 -0.04 1.69 1.32 1i8tA1 LYS 223 HD3 0.01 0.26 0.05 -0.04 1.68 1.97 1i8tA1 LYS 223 HE2 -0.00 -0.04 -0.05 -0.04 2.99 2.86 1i8tA1 LYS 223 HE3 0.01 -0.09 -0.07 -0.04 2.99 2.81 1i8tA1 ALA 224 H -0.02 0.35 -0.44 -0.55 8.40 7.74 1i8tA1 ALA 224 HA -0.12 0.31 0.73 -0.75 4.34 4.50 1i8tA1 ALA 224 HB3 0.00 -0.03 -0.29 -0.04 1.41 1.05 1i8tA1 HIS 225 H -0.16 0.42 0.20 -0.55 8.41 8.32 1i8tA1 HIS 225 HA -0.04 0.06 0.62 -0.75 4.63 4.51 1i8tA1 HIS 225 HB2 -0.19 0.08 0.27 -0.04 3.26 3.39 1i8tA1 HIS 225 HB3 -0.10 -0.05 0.10 -0.04 3.20 3.11 1i8tA1 HIS 225 HD2 -0.06 -0.04 -0.04 -0.04 6.97 6.78 1i8tA1 HIS 225 HE1 -0.02 -0.05 -0.04 -0.04 7.75 7.59 1i8tA1 ARG 226 H -0.16 0.40 0.15 -0.55 8.46 8.30 1i8tA1 ARG 226 HA 0.00 0.27 1.04 -0.75 4.34 4.90 1i8tA1 ARG 226 HB2 -0.57 0.01 0.09 -0.04 1.90 1.39 1i8tA1 ARG 226 HB3 0.13 -0.02 -0.01 -0.04 1.80 1.86 1i8tA1 ARG 226 HG2 -0.18 -0.04 -0.17 -0.04 1.67 1.24 1i8tA1 ARG 226 HG3 0.07 -0.05 -0.03 -0.04 1.67 1.61 1i8tA1 ARG 226 HD2 0.07 0.01 0.07 -0.04 3.22 3.33 1i8tA1 ARG 226 HD3 0.02 0.21 0.06 -0.04 3.22 3.47 1i8tA1 ILE 227 H 0.05 0.90 0.42 -0.55 8.25 9.06 1i8tA1 ILE 227 HA 0.01 0.19 1.09 -0.75 4.18 4.72 1i8tA1 ILE 227 HB -0.01 -0.03 0.09 -0.04 1.89 1.89 1i8tA1 ILE 227 HG12 0.05 0.11 -0.22 -0.04 1.49 1.39 1i8tA1 ILE 227 HG13 0.13 -0.09 -0.09 -0.04 1.21 1.11 1i8tA1 ILE 227 HG23 -0.20 -0.04 -0.17 -0.04 0.93 0.48 1i8tA1 ILE 227 HD13 0.04 0.02 -0.11 -0.04 0.88 0.79 1i8tA1 ILE 228 H -0.01 0.64 0.35 -0.55 8.25 8.68 1i8tA1 ILE 228 HA 0.01 0.22 1.01 -0.75 4.18 4.66 1i8tA1 ILE 228 HB 0.03 -0.07 0.18 -0.04 1.89 1.98 1i8tA1 ILE 228 HG12 0.10 0.07 -0.07 -0.04 1.49 1.55 1i8tA1 ILE 228 HG13 0.18 0.01 -0.27 -0.04 1.21 1.10 1i8tA1 ILE 228 HG23 0.13 -0.02 -0.16 -0.04 0.93 0.84 1i8tA1 ILE 228 HD13 -0.10 -0.00 -0.12 -0.04 0.88 0.62 1i8tA1 TYR 229 H -0.16 0.84 0.29 -0.55 8.29 8.72 1i8tA1 TYR 229 HA -0.30 0.03 1.04 -0.75 4.56 4.58 1i8tA1 TYR 229 HB2 -0.48 0.04 -0.05 -0.04 3.06 2.53 1i8tA1 TYR 229 HB3 -0.89 0.10 0.09 -0.04 2.98 2.23 1i8tA1 TYR 229 HD2 -0.45 0.05 -0.05 -0.04 7.15 6.66 1i8tA1 TYR 229 HE2 0.13 0.02 -0.34 -0.04 6.85 6.62 1i8tA1 THR 230 H -0.53 0.38 0.34 -0.55 8.28 7.92 1i8tA1 THR 230 HA -0.38 0.44 1.17 -0.75 4.39 4.87 1i8tA1 THR 230 HB -0.17 -0.22 0.30 -0.04 4.32 4.19 1i8tA1 THR 230 HG23 -0.07 0.02 -0.19 -0.04 1.22 0.94 1i8tA1 GLY 231 H -1.96 0.09 -0.09 -0.55 8.43 5.93 1i8tA1 GLY 231 HA2 -0.29 0.11 0.69 -0.51 4.01 4.01 1i8tA1 GLY 231 HA3 -0.45 0.03 0.29 -0.51 4.01 3.37 1i8tA1 PRO 232 HA 0.05 0.17 0.29 -0.51 4.44 4.45 1i8tA1 PRO 232 HB2 0.03 -0.16 0.07 -0.04 2.28 2.19 1i8tA1 PRO 232 HB3 -0.03 0.09 0.08 -0.04 2.02 2.12 1i8tA1 PRO 232 HG2 0.04 0.08 0.08 -0.04 2.03 2.19 1i8tA1 PRO 232 HG3 -0.09 0.09 0.08 -0.04 2.03 2.08 1i8tA1 PRO 232 HD2 0.11 0.09 0.14 -0.04 3.68 3.97 1i8tA1 PRO 232 HD3 -0.05 0.10 0.21 -0.04 3.65 3.87 1i8tA1 ILE 233 H 0.18 0.39 0.14 -0.55 8.25 8.42 1i8tA1 ILE 233 HA 0.44 0.12 0.35 -0.75 4.18 4.34 1i8tA1 ILE 233 HB 0.34 0.25 0.17 -0.04 1.89 2.60 1i8tA1 ILE 233 HG12 0.19 -0.08 -0.22 -0.04 1.49 1.34 1i8tA1 ILE 233 HG13 0.12 -0.01 0.03 -0.04 1.21 1.31 1i8tA1 ILE 233 HG23 0.26 0.00 -0.02 -0.04 0.93 1.13 1i8tA1 ILE 233 HD13 -0.15 0.06 -0.14 -0.04 0.88 0.61 1i8tA1 ASP 234 H -0.09 0.09 -0.09 -0.55 8.40 7.76 1i8tA1 ASP 234 HA -1.14 0.18 0.43 -0.75 4.63 3.34 1i8tA1 ASP 234 HB2 -0.35 0.11 0.04 -0.04 2.71 2.47 1i8tA1 ASP 234 HB3 -0.52 0.08 0.07 -0.04 2.70 2.29 1i8tA1 GLN 235 H -0.21 0.07 -0.31 -0.55 8.47 7.47 1i8tA1 GLN 235 HA -1.21 0.04 0.35 -0.75 4.36 2.79 1i8tA1 GLN 235 HB2 -0.16 -0.02 0.04 -0.04 2.15 1.97 1i8tA1 GLN 235 HB3 -0.03 0.08 0.02 -0.04 2.02 2.05 1i8tA1 GLN 235 HG2 -0.06 0.04 -0.19 -0.04 2.40 2.14 1i8tA1 GLN 235 HG3 -0.06 0.02 0.01 -0.04 2.39 2.32 1i8tA1 GLN 235 HE21 0.12 -0.00 -0.03 -0.04 6.97 7.02 1i8tA1 GLN 235 HE22 0.13 0.04 -0.04 -0.04 7.69 7.78 1i8tA1 TYR 236 H 0.04 0.34 -0.42 -0.55 8.29 7.69 1i8tA1 TYR 236 HA -0.27 -0.03 0.36 -0.75 4.56 3.86 1i8tA1 TYR 236 HB2 -0.43 -0.02 0.02 -0.04 3.06 2.58 1i8tA1 TYR 236 HB3 -0.30 0.28 0.08 -0.04 2.98 3.00 1i8tA1 TYR 236 HD2 -2.06 -0.03 -0.24 -0.04 7.15 4.77 1i8tA1 TYR 236 HE2 -0.41 0.00 -0.08 -0.04 6.85 6.32 1i8tA1 PHE 237 H 0.03 0.24 -0.49 -0.55 8.34 7.57 1i8tA1 PHE 237 HA -0.02 0.22 0.81 -0.75 4.62 4.88 1i8tA1 PHE 237 HB2 0.15 -0.02 0.12 -0.04 3.15 3.36 1i8tA1 PHE 237 HB3 0.06 -0.02 0.18 -0.04 3.06 3.24 1i8tA1 PHE 237 HD2 0.11 0.08 0.01 -0.04 7.28 7.43 1i8tA1 PHE 237 HE2 -0.04 0.02 -0.07 -0.04 7.38 7.25 1i8tA1 PHE 237 HZ -0.06 0.04 -0.23 -0.04 7.32 7.02 1i8tA1 ASP 238 H -0.16 0.47 -0.47 -0.55 8.40 7.70 1i8tA1 ASP 238 HA -0.07 0.05 0.30 -0.75 4.63 4.16 1i8tA1 ASP 238 HB2 0.02 0.11 -0.06 -0.04 2.71 2.74 1i8tA1 ASP 238 HB3 0.04 -0.02 0.14 -0.04 2.70 2.82 1i8tA1 TYR 239 H -0.27 0.51 -0.23 -0.55 8.29 7.75 1i8tA1 TYR 239 HA 0.18 0.01 0.12 -0.75 4.56 4.11 1i8tA1 TYR 239 HB2 0.10 0.23 -0.28 -0.04 3.06 3.07 1i8tA1 TYR 239 HB3 0.15 -0.11 -0.03 -0.04 2.98 2.95 1i8tA1 TYR 239 HD2 0.12 0.06 -0.23 -0.04 7.15 7.05 1i8tA1 TYR 239 HE2 0.15 -0.01 -0.06 -0.04 6.85 6.89 1i8tA1 ARG 240 H 0.13 0.48 -0.60 -0.55 8.46 7.92 1i8tA1 ARG 240 HA -0.04 0.06 0.32 -0.75 4.34 3.93 1i8tA1 ARG 240 HB2 -0.10 0.27 0.15 -0.04 1.90 2.17 1i8tA1 ARG 240 HB3 -0.49 -0.12 0.06 -0.04 1.80 1.21 1i8tA1 ARG 240 HG2 -1.00 -0.02 -0.21 -0.04 1.67 0.40 1i8tA1 ARG 240 HG3 -0.25 -0.02 0.05 -0.04 1.67 1.41 1i8tA1 ARG 240 HD2 -0.69 -0.03 -0.02 -0.04 3.22 2.44 1i8tA1 ARG 240 HD3 -0.25 -0.03 -0.02 -0.04 3.22 2.89 1i8tA1 PHE 241 H 0.11 0.03 -0.37 -0.55 8.34 7.56 1i8tA1 PHE 241 HA 0.01 0.20 0.90 -0.75 4.62 4.97 1i8tA1 PHE 241 HB2 -0.40 -0.00 -0.02 -0.04 3.15 2.69 1i8tA1 PHE 241 HB3 -0.15 -0.02 0.15 -0.04 3.06 3.00 1i8tA1 PHE 241 HD2 -0.75 0.02 -0.08 -0.04 7.28 6.43 1i8tA1 PHE 241 HE2 -0.27 0.04 -0.12 -0.04 7.38 6.99 1i8tA1 PHE 241 HZ -0.17 0.01 -0.04 -0.04 7.32 7.08 1i8tA1 GLY 242 H 0.31 0.78 -0.11 -0.55 8.43 8.86 1i8tA1 GLY 242 HA2 0.21 0.01 0.35 -0.51 4.01 4.06 1i8tA1 GLY 242 HA3 0.21 0.19 0.85 -0.51 4.01 4.76 1i8tA1 ALA 243 H 0.21 0.14 0.11 -0.55 8.40 8.31 1i8tA1 ALA 243 HA 0.45 0.05 0.73 -0.75 4.34 4.82 1i8tA1 ALA 243 HB3 0.24 0.02 0.01 -0.04 1.41 1.64 1i8tA1 LEU 244 H 0.15 0.01 0.12 -0.55 8.37 8.10 1i8tA1 LEU 244 HA 0.02 0.08 0.53 -0.75 4.35 4.23 1i8tA1 LEU 244 HB2 -0.06 -0.09 0.08 -0.04 1.64 1.53 1i8tA1 LEU 244 HB3 -0.59 0.09 0.01 -0.04 1.64 1.11 1i8tA1 LEU 244 HG 0.03 -0.01 -0.00 -0.04 1.64 1.61 1i8tA1 LEU 244 HD13 -0.23 -0.02 0.00 -0.04 0.93 0.65 1i8tA1 LEU 244 HD23 -0.32 0.02 -0.03 -0.04 0.89 0.52 1i8tA1 GLU 245 H 0.14 0.10 0.21 -0.55 8.60 8.50 1i8tA1 GLU 245 HA 0.29 0.16 0.74 -0.75 4.29 4.73 1i8tA1 GLU 245 HB2 0.19 -0.06 0.23 -0.04 2.09 2.42 1i8tA1 GLU 245 HB3 0.23 0.08 0.07 -0.04 1.99 2.34 1i8tA1 GLU 245 HG2 0.23 0.07 0.04 -0.04 2.34 2.63 1i8tA1 GLU 245 HG3 0.18 0.03 0.06 -0.04 2.34 2.56 1i8tA1 TYR 246 H 0.41 0.27 0.26 -0.55 8.29 8.68 1i8tA1 TYR 246 HA 0.18 0.26 0.95 -0.75 4.56 5.19 1i8tA1 TYR 246 HB2 -0.30 -0.00 -0.12 -0.04 3.06 2.60 1i8tA1 TYR 246 HB3 0.01 -0.02 -0.11 -0.04 2.98 2.82 1i8tA1 TYR 246 HD2 -0.18 -0.01 -0.46 -0.04 7.15 6.45 1i8tA1 TYR 246 HE2 0.01 0.04 -0.30 -0.04 6.85 6.56 1i8tA1 ARG 247 H 0.35 0.24 0.34 -0.55 8.46 8.84 1i8tA1 ARG 247 HA 0.22 0.18 0.99 -0.75 4.34 4.97 1i8tA1 ARG 247 HB2 -0.00 -0.09 0.27 -0.04 1.90 2.04 1i8tA1 ARG 247 HB3 0.01 0.15 0.16 -0.04 1.80 2.08 1i8tA1 ARG 247 HG2 0.18 -0.07 -0.21 -0.04 1.67 1.54 1i8tA1 ARG 247 HG3 -0.19 -0.05 0.02 -0.04 1.67 1.41 1i8tA1 ARG 247 HD2 -0.15 0.29 0.41 -0.04 3.22 3.72 1i8tA1 ARG 247 HD3 -0.04 -0.02 0.12 -0.04 3.22 3.24 1i8tA1 SER 248 H 0.21 0.78 0.33 -0.55 8.46 9.24 1i8tA1 SER 248 HA 0.41 0.15 1.01 -0.75 4.49 5.30 1i8tA1 SER 248 HB2 0.36 -0.12 -0.09 -0.04 3.95 4.05 1i8tA1 SER 248 HB3 0.19 0.04 -0.11 -0.04 3.93 4.01 1i8tA1 LEU 249 H 0.46 0.27 0.24 -0.55 8.37 8.80 1i8tA1 LEU 249 HA -0.06 0.33 0.88 -0.75 4.35 4.74 1i8tA1 LEU 249 HB2 -0.62 -0.04 -0.06 -0.04 1.64 0.87 1i8tA1 LEU 249 HB3 -0.74 -0.01 -0.08 -0.04 1.64 0.77 1i8tA1 LEU 249 HG -0.19 -0.03 -0.49 -0.04 1.64 0.88 1i8tA1 LEU 249 HD13 -0.33 -0.01 -0.14 -0.04 0.93 0.40 1i8tA1 LEU 249 HD23 -0.04 0.01 -0.12 -0.04 0.89 0.70 1i8tA1 LYS 250 H -0.20 0.65 0.34 -0.55 8.42 8.66 1i8tA1 LYS 250 HA -0.01 0.11 0.90 -0.75 4.32 4.56 1i8tA1 LYS 250 HB2 -0.00 0.09 0.03 -0.04 1.87 1.95 1i8tA1 LYS 250 HB3 -0.00 -0.01 -0.02 -0.04 1.79 1.71 1i8tA1 LYS 250 HG2 -0.01 0.00 -0.05 -0.04 1.46 1.36 1i8tA1 LYS 250 HG3 0.03 -0.01 0.05 -0.04 1.46 1.49 1i8tA1 LYS 250 HD2 0.09 0.25 0.01 -0.04 1.69 1.99 1i8tA1 LYS 250 HD3 0.04 -0.03 -0.23 -0.04 1.68 1.42 1i8tA1 LYS 250 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.95 1i8tA1 LYS 250 HE3 0.07 -0.01 0.04 -0.04 2.99 3.06 1i8tA1 PHE 251 H 0.18 0.19 0.16 -0.55 8.34 8.32 1i8tA1 PHE 251 HA 0.13 0.36 1.13 -0.75 4.62 5.49 1i8tA1 PHE 251 HB2 0.06 0.01 0.14 -0.04 3.15 3.33 1i8tA1 PHE 251 HB3 0.06 -0.03 -0.07 -0.04 3.06 2.97 1i8tA1 PHE 251 HD2 0.11 0.02 -0.11 -0.04 7.28 7.26 1i8tA1 PHE 251 HE2 0.03 -0.01 -0.14 -0.04 7.38 7.22 1i8tA1 PHE 251 HZ -0.17 0.09 -0.37 -0.04 7.32 6.83 1i8tA1 GLU 252 H 0.23 0.66 0.33 -0.55 8.60 9.27 1i8tA1 GLU 252 HA 0.09 0.13 0.90 -0.75 4.29 4.66 1i8tA1 GLU 252 HB2 0.31 0.05 0.16 -0.04 2.09 2.57 1i8tA1 GLU 252 HB3 0.11 -0.02 0.10 -0.04 1.99 2.14 1i8tA1 GLU 252 HG2 0.04 -0.00 0.01 -0.04 2.34 2.35 1i8tA1 GLU 252 HG3 0.04 0.03 0.08 -0.04 2.34 2.45 1i8tA1 THR 253 H 0.04 0.21 0.16 -0.55 8.28 8.14 1i8tA1 THR 253 HA -0.02 0.32 1.14 -0.75 4.39 5.08 1i8tA1 THR 253 HB -0.03 -0.00 0.05 -0.04 4.32 4.30 1i8tA1 THR 253 HG23 -0.09 -0.02 -0.23 -0.04 1.22 0.84 1i8tA1 GLU 254 H -0.16 0.62 0.35 -0.55 8.60 8.86 1i8tA1 GLU 254 HA -0.16 0.07 0.61 -0.75 4.29 4.06 1i8tA1 GLU 254 HB2 -0.21 0.03 0.14 -0.04 2.09 2.01 1i8tA1 GLU 254 HB3 -0.12 0.08 -0.15 -0.04 1.99 1.76 1i8tA1 GLU 254 HG2 -0.23 0.02 -0.02 -0.04 2.34 2.07 1i8tA1 GLU 254 HG3 -0.79 -0.02 -0.14 -0.04 2.34 1.35 1i8tA1 ARG 255 H -0.20 0.16 0.18 -0.55 8.46 8.04 1i8tA1 ARG 255 HA -0.21 0.15 0.83 -0.75 4.34 4.35 1i8tA1 ARG 255 HB2 -0.10 -0.03 0.06 -0.04 1.90 1.79 1i8tA1 ARG 255 HB3 -0.11 0.01 0.12 -0.04 1.80 1.77 1i8tA1 ARG 255 HG2 -0.05 0.02 -0.19 -0.04 1.67 1.41 1i8tA1 ARG 255 HG3 0.09 0.00 -0.04 -0.04 1.67 1.68 1i8tA1 ARG 255 HD2 -0.08 -0.02 -0.06 -0.04 3.22 3.02 1i8tA1 ARG 255 HD3 -0.10 0.01 -0.05 -0.04 3.22 3.04 1i8tA1 HIS 256 H -0.19 0.68 0.46 -0.55 8.41 8.82 1i8tA1 HIS 256 HA -0.27 0.17 0.95 -0.75 4.63 4.73 1i8tA1 HIS 256 HB2 -0.71 0.02 0.13 -0.04 3.26 2.66 1i8tA1 HIS 256 HB3 -1.62 -0.02 0.03 -0.04 3.20 1.54 1i8tA1 HIS 256 HD2 -0.43 -0.08 -0.10 -0.04 6.97 6.32 1i8tA1 HIS 256 HE1 -0.03 0.00 -0.06 -0.04 7.75 7.61 1i8tA1 GLU 257 H -0.11 0.17 0.10 -0.55 8.60 8.22 1i8tA1 GLU 257 HA -0.00 0.12 0.60 -0.75 4.29 4.25 1i8tA1 GLU 257 HB2 0.03 -0.02 0.14 -0.04 2.09 2.20 1i8tA1 GLU 257 HB3 0.07 0.04 0.22 -0.04 1.99 2.27 1i8tA1 GLU 257 HG2 0.01 0.00 0.02 -0.04 2.34 2.34 1i8tA1 GLU 257 HG3 0.02 0.02 0.03 -0.04 2.34 2.37 1i8tA1 PHE 258 H -0.43 0.22 -0.46 -0.55 8.34 7.12 1i8tA1 PHE 258 HA 0.05 0.21 0.71 -0.75 4.62 4.83 1i8tA1 PHE 258 HB2 0.04 -0.00 0.04 -0.04 3.15 3.19 1i8tA1 PHE 258 HB3 0.04 0.06 -0.02 -0.04 3.06 3.10 1i8tA1 PHE 258 HD2 0.06 -0.04 -0.33 -0.04 7.28 6.94 1i8tA1 PHE 258 HE2 0.11 -0.03 -0.11 -0.04 7.38 7.31 1i8tA1 PHE 258 HZ -0.17 0.02 -0.06 -0.04 7.32 7.07 1i8tA1 PRO 259 HA 0.03 0.18 0.26 -0.51 4.44 4.40 1i8tA1 PRO 259 HB2 0.05 -0.03 0.05 -0.04 2.28 2.31 1i8tA1 PRO 259 HB3 0.04 0.19 0.14 -0.04 2.02 2.35 1i8tA1 PRO 259 HG2 0.10 -0.00 0.04 -0.04 2.03 2.13 1i8tA1 PRO 259 HG3 0.08 0.02 0.08 -0.04 2.03 2.17 1i8tA1 PRO 259 HD2 0.21 0.05 0.18 -0.04 3.68 4.07 1i8tA1 PRO 259 HD3 0.15 0.20 0.23 -0.04 3.65 4.18 1i8tA1 ASN 260 H 0.32 0.20 -0.27 -0.55 8.53 8.24 1i8tA1 ASN 260 HA 0.21 0.01 0.75 -0.75 4.76 4.98 1i8tA1 ASN 260 HB2 0.15 0.09 -0.35 -0.04 2.88 2.73 1i8tA1 ASN 260 HB3 0.12 0.04 0.00 -0.04 2.79 2.91 1i8tA1 ASN 260 HD21 0.04 0.01 -0.05 -0.04 7.03 6.99 1i8tA1 ASN 260 HD22 0.08 0.04 -0.07 -0.04 7.74 7.75 1i8tA1 PHE 261 H 0.39 0.07 0.04 -0.55 8.34 8.29 1i8tA1 PHE 261 HA 0.25 0.20 0.58 -0.75 4.62 4.90 1i8tA1 PHE 261 HB2 0.31 0.03 -0.04 -0.04 3.15 3.41 1i8tA1 PHE 261 HB3 0.16 -0.10 0.08 -0.04 3.06 3.16 1i8tA1 PHE 261 HD2 0.23 -0.03 -0.11 -0.04 7.28 7.33 1i8tA1 PHE 261 HE2 0.07 0.01 -0.10 -0.04 7.38 7.33 1i8tA1 PHE 261 HZ 0.06 0.02 -0.09 -0.04 7.32 7.27 1i8tA1 GLN 262 H 0.29 -0.07 0.09 -0.55 8.47 8.24 1i8tA1 GLN 262 HA -0.16 0.34 0.95 -0.75 4.36 4.73 1i8tA1 GLN 262 HB2 0.01 0.06 0.03 -0.04 2.15 2.20 1i8tA1 GLN 262 HB3 -0.05 0.04 -0.15 -0.04 2.02 1.81 1i8tA1 GLN 262 HG2 0.38 -0.15 -0.00 -0.04 2.40 2.58 1i8tA1 GLN 262 HG3 0.13 -0.06 -0.13 -0.04 2.39 2.29 1i8tA1 GLN 262 HE21 0.11 0.25 -0.17 -0.04 6.97 7.13 1i8tA1 GLN 262 HE22 0.10 0.44 -0.09 -0.04 7.69 8.09 1i8tA1 GLY 263 H 0.16 -0.10 -0.03 -0.55 8.43 7.92 1i8tA1 GLY 263 HA2 -0.20 0.00 0.25 -0.51 4.01 3.56 1i8tA1 GLY 263 HA3 -0.10 0.16 0.36 -0.51 4.01 3.92 1i8tA1 ASN 264 H -0.05 0.11 -0.19 -0.55 8.53 7.86 1i8tA1 ASN 264 HA -0.21 0.11 0.52 -0.75 4.76 4.43 1i8tA1 ASN 264 HB2 -0.09 0.14 -0.37 -0.04 2.88 2.53 1i8tA1 ASN 264 HB3 -0.04 -0.03 -0.25 -0.04 2.79 2.42 1i8tA1 ASN 264 HD21 -0.05 0.29 0.06 -0.04 7.03 7.28 1i8tA1 ASN 264 HD22 -0.05 0.22 0.03 -0.04 7.74 7.90 1i8tA1 ALA 265 H 0.00 0.21 0.09 -0.55 8.40 8.15 1i8tA1 ALA 265 HA -0.24 0.16 0.48 -0.75 4.34 3.99 1i8tA1 ALA 265 HB3 -0.63 -0.00 -0.04 -0.04 1.41 0.69 1i8tA1 VAL 266 H -0.02 0.14 -0.03 -0.55 8.24 7.79 1i8tA1 VAL 266 HA -0.00 0.33 1.18 -0.75 4.13 4.89 1i8tA1 VAL 266 HB -0.01 -0.05 0.05 -0.04 2.12 2.08 1i8tA1 VAL 266 HG13 0.00 0.01 -0.21 -0.04 0.97 0.73 1i8tA1 VAL 266 HG23 0.13 -0.02 -0.19 -0.04 0.95 0.83 1i8tA1 ILE 267 H 0.08 0.50 0.30 -0.55 8.25 8.57 1i8tA1 ILE 267 HA -0.08 0.10 1.03 -0.75 4.18 4.48 1i8tA1 ILE 267 HB 0.13 -0.04 0.10 -0.04 1.89 2.04 1i8tA1 ILE 267 HG12 -0.06 0.05 -0.09 -0.04 1.49 1.35 1i8tA1 ILE 267 HG13 0.02 -0.10 -0.54 -0.04 1.21 0.55 1i8tA1 ILE 267 HG23 -0.36 0.01 -0.19 -0.04 0.93 0.35 1i8tA1 ILE 267 HD13 0.01 0.02 -0.12 -0.04 0.88 0.75 1i8tA1 ASN 268 H -0.14 0.83 0.38 -0.55 8.53 9.06 1i8tA1 ASN 268 HA 0.21 0.26 1.12 -0.75 4.76 5.59 1i8tA1 ASN 268 HB2 -0.19 -0.03 0.15 -0.04 2.88 2.78 1i8tA1 ASN 268 HB3 -0.07 0.08 0.08 -0.04 2.79 2.84 1i8tA1 ASN 268 HD21 -0.22 -0.06 -0.07 -0.04 7.03 6.63 1i8tA1 ASN 268 HD22 -0.30 0.03 -0.05 -0.04 7.74 7.38 1i8tA1 PHE 269 H 0.46 0.74 0.25 -0.55 8.34 9.24 1i8tA1 PHE 269 HA 0.12 0.18 1.01 -0.75 4.62 5.17 1i8tA1 PHE 269 HB2 0.07 0.21 0.12 -0.04 3.15 3.50 1i8tA1 PHE 269 HB3 0.01 -0.06 0.10 -0.04 3.06 3.07 1i8tA1 PHE 269 HD2 0.16 0.01 -0.17 -0.04 7.28 7.24 1i8tA1 PHE 269 HE2 0.14 -0.02 -0.11 -0.04 7.38 7.35 1i8tA1 PHE 269 HZ 0.15 -0.02 -0.11 -0.04 7.32 7.29 1i8tA1 THR 270 H 0.15 0.47 0.17 -0.55 8.28 8.53 1i8tA1 THR 270 HA 0.26 0.16 0.58 -0.75 4.39 4.63 1i8tA1 THR 270 HB 0.03 -0.15 -0.01 -0.04 4.32 4.15 1i8tA1 THR 270 HG23 -0.02 0.00 -0.09 -0.04 1.22 1.06 1i8tA1 ASP 271 H 0.22 0.16 -0.20 -0.55 8.40 8.03 1i8tA1 ASP 271 HA 0.28 0.08 0.69 -0.75 4.63 4.92 1i8tA1 ASP 271 HB2 0.06 -0.08 0.16 -0.04 2.71 2.80 1i8tA1 ASP 271 HB3 0.08 0.07 0.14 -0.04 2.70 2.94 1i8tA1 ALA 272 H 0.11 0.12 0.18 -0.55 8.40 8.26 1i8tA1 ALA 272 HA 0.04 0.25 0.34 -0.75 4.34 4.21 1i8tA1 ALA 272 HB3 0.04 -0.02 0.09 -0.04 1.41 1.48 1i8tA1 ASN 273 H 0.03 -0.08 -0.43 -0.55 8.53 7.50 1i8tA1 ASN 273 HA -0.00 0.20 0.61 -0.75 4.76 4.81 1i8tA1 ASN 273 HB2 -0.01 -0.07 -0.00 -0.04 2.88 2.77 1i8tA1 ASN 273 HB3 -0.01 0.02 0.06 -0.04 2.79 2.82 1i8tA1 ASN 273 HD21 0.02 0.01 -0.03 -0.04 7.03 6.99 1i8tA1 ASN 273 HD22 0.01 -0.03 -0.01 -0.04 7.74 7.67 1i8tA1 VAL 274 H -0.03 0.40 -0.32 -0.55 8.24 7.74 1i8tA1 VAL 274 HA -0.18 0.08 0.72 -0.75 4.13 3.99 1i8tA1 VAL 274 HB -0.12 0.14 0.12 -0.04 2.12 2.22 1i8tA1 VAL 274 HG13 -0.93 -0.02 -0.05 -0.04 0.97 -0.06 1i8tA1 VAL 274 HG23 -0.02 -0.05 -0.04 -0.04 0.95 0.80 1i8tA1 PRO 275 HA 0.01 0.09 0.38 -0.51 4.44 4.40 1i8tA1 PRO 275 HB2 0.34 -0.07 0.07 -0.04 2.28 2.58 1i8tA1 PRO 275 HB3 0.19 0.02 0.06 -0.04 2.02 2.25 1i8tA1 PRO 275 HG2 0.08 -0.02 0.09 -0.04 2.03 2.14 1i8tA1 PRO 275 HG3 0.02 0.07 0.08 -0.04 2.03 2.17 1i8tA1 PRO 275 HD2 -0.31 0.01 0.18 -0.04 3.68 3.52 1i8tA1 PRO 275 HD3 -0.11 0.25 0.33 -0.04 3.65 4.07 1i8tA1 TYR 276 H -0.70 -0.02 -0.07 -0.55 8.29 6.95 1i8tA1 TYR 276 HA -0.39 0.12 0.71 -0.75 4.56 4.25 1i8tA1 TYR 276 HB2 -0.49 0.02 0.12 -0.04 3.06 2.67 1i8tA1 TYR 276 HB3 -1.50 -0.06 -0.07 -0.04 2.98 1.30 1i8tA1 TYR 276 HD2 -0.30 -0.00 -0.19 -0.04 7.15 6.62 1i8tA1 TYR 276 HE2 -1.15 -0.00 -0.08 -0.04 6.85 5.58 1i8tA1 THR 277 H -0.01 0.56 0.48 -0.55 8.28 8.77 1i8tA1 THR 277 HA 0.12 0.32 0.88 -0.75 4.39 4.95 1i8tA1 THR 277 HB -0.01 -0.09 0.05 -0.04 4.32 4.24 1i8tA1 THR 277 HG23 -0.24 0.03 0.04 -0.04 1.22 1.02 1i8tA1 ARG 278 H 0.15 0.24 0.31 -0.55 8.46 8.61 1i8tA1 ARG 278 HA 0.45 0.31 0.95 -0.75 4.34 5.29 1i8tA1 ARG 278 HB2 0.19 -0.10 0.00 -0.04 1.90 1.95 1i8tA1 ARG 278 HB3 0.18 -0.01 -0.00 -0.04 1.80 1.93 1i8tA1 ARG 278 HG2 0.23 0.07 -0.06 -0.04 1.67 1.88 1i8tA1 ARG 278 HG3 0.31 -0.03 -0.43 -0.04 1.67 1.48 1i8tA1 ARG 278 HD2 0.22 -0.04 -0.09 -0.04 3.22 3.28 1i8tA1 ARG 278 HD3 0.16 -0.06 -0.09 -0.04 3.22 3.19 1i8tA1 ILE 279 H 0.30 0.58 0.36 -0.55 8.25 8.94 1i8tA1 ILE 279 HA -0.01 0.36 1.08 -0.75 4.18 4.85 1i8tA1 ILE 279 HB 0.37 -0.01 0.10 -0.04 1.89 2.32 1i8tA1 ILE 279 HG12 -0.41 0.04 0.01 -0.04 1.49 1.09 1i8tA1 ILE 279 HG13 -0.21 -0.02 -0.31 -0.04 1.21 0.64 1i8tA1 ILE 279 HG23 0.15 -0.01 -0.20 -0.04 0.93 0.83 1i8tA1 ILE 279 HD13 -0.10 -0.00 -0.09 -0.04 0.88 0.65 1i8tA1 ILE 280 H -0.01 0.69 0.37 -0.55 8.25 8.75 1i8tA1 ILE 280 HA -0.08 0.44 1.18 -0.75 4.18 4.97 1i8tA1 ILE 280 HB -0.16 -0.03 0.18 -0.04 1.89 1.84 1i8tA1 ILE 280 HG12 0.06 0.04 -0.05 -0.04 1.49 1.49 1i8tA1 ILE 280 HG13 0.08 -0.04 -0.31 -0.04 1.21 0.90 1i8tA1 ILE 280 HG23 -0.44 -0.02 -0.12 -0.04 0.93 0.31 1i8tA1 ILE 280 HD13 0.14 0.00 -0.05 -0.04 0.88 0.93 1i8tA1 GLU 281 H -0.16 0.68 0.29 -0.55 8.60 8.87 1i8tA1 GLU 281 HA -0.10 0.24 1.01 -0.75 4.29 4.68 1i8tA1 GLU 281 HB2 0.15 0.02 0.05 -0.04 2.09 2.27 1i8tA1 GLU 281 HB3 0.15 0.12 0.23 -0.04 1.99 2.44 1i8tA1 GLU 281 HG2 -0.25 -0.10 -0.03 -0.04 2.34 1.92 1i8tA1 GLU 281 HG3 -0.02 0.11 0.01 -0.04 2.34 2.40 1i8tA1 HIS 282 H -0.18 0.40 0.11 -0.55 8.41 8.19 1i8tA1 HIS 282 HA -0.21 0.01 0.32 -0.75 4.63 4.00 1i8tA1 HIS 282 HB2 -0.09 0.01 0.06 -0.04 3.26 3.21 1i8tA1 HIS 282 HB3 0.00 0.21 0.12 -0.04 3.20 3.49 1i8tA1 HIS 282 HD2 -0.09 0.29 -0.02 -0.04 6.97 7.10 1i8tA1 HIS 282 HE1 -0.03 0.35 -0.10 -0.04 7.75 7.92 1i8tA1 LYS 283 H -0.19 0.10 -0.17 -0.55 8.42 7.61 1i8tA1 LYS 283 HA -0.10 0.11 0.39 -0.75 4.32 3.97 1i8tA1 LYS 283 HB2 -0.20 0.09 0.10 -0.04 1.87 1.82 1i8tA1 LYS 283 HB3 -0.22 -0.05 0.12 -0.04 1.79 1.60 1i8tA1 LYS 283 HG2 -0.58 -0.15 0.01 -0.04 1.46 0.70 1i8tA1 LYS 283 HG3 -0.53 0.03 -0.17 -0.04 1.46 0.74 1i8tA1 LYS 283 HD2 -0.25 -0.11 0.13 -0.04 1.69 1.43 1i8tA1 LYS 283 HD3 -0.24 0.09 0.12 -0.04 1.68 1.61 1i8tA1 LYS 283 HE2 -0.13 -0.02 0.10 -0.04 2.99 2.90 1i8tA1 LYS 283 HE3 -0.20 -0.08 0.06 -0.04 2.99 2.72 1i8tA1 HIS 284 H -0.38 0.38 -0.23 -0.55 8.41 7.63 1i8tA1 HIS 284 HA 0.02 0.12 0.33 -0.75 4.63 4.34 1i8tA1 HIS 284 HB2 -0.22 0.06 -0.07 -0.04 3.26 3.00 1i8tA1 HIS 284 HB3 0.02 -0.02 0.02 -0.04 3.20 3.18 1i8tA1 HIS 284 HD2 -0.05 0.19 -0.23 -0.04 6.97 6.84 1i8tA1 HIS 284 HE1 0.04 0.10 -0.03 -0.04 7.75 7.81 1i8tA1 PHE 285 H -0.24 0.40 -0.41 -0.55 8.34 7.54 1i8tA1 PHE 285 HA -0.91 0.01 0.46 -0.75 4.62 3.42 1i8tA1 PHE 285 HB2 -0.21 0.22 0.11 -0.04 3.15 3.23 1i8tA1 PHE 285 HB3 -0.27 -0.06 -0.00 -0.04 3.06 2.69 1i8tA1 PHE 285 HD2 -1.02 0.07 0.04 -0.04 7.28 6.33 1i8tA1 PHE 285 HE2 -0.34 -0.03 -0.08 -0.04 7.38 6.89 1i8tA1 PHE 285 HZ -0.14 -0.03 -0.10 -0.04 7.32 7.02 1i8tA1 ASP 286 H 0.06 0.41 -0.30 -0.55 8.40 8.02 1i8tA1 ASP 286 HA 0.16 0.00 0.60 -0.75 4.63 4.64 1i8tA1 ASP 286 HB2 0.05 0.02 -0.23 -0.04 2.71 2.50 1i8tA1 ASP 286 HB3 0.04 -0.03 0.07 -0.04 2.70 2.73 1i8tA1 TYR 287 H 0.27 0.07 0.05 -0.55 8.29 8.14 1i8tA1 TYR 287 HA 0.06 0.02 0.37 -0.75 4.56 4.25 1i8tA1 TYR 287 HB2 0.08 -0.01 0.13 -0.04 3.06 3.23 1i8tA1 TYR 287 HB3 0.05 -0.03 0.11 -0.04 2.98 3.08 1i8tA1 TYR 287 HD2 0.05 -0.01 -0.04 -0.04 7.15 7.11 1i8tA1 TYR 287 HE2 0.04 -0.00 -0.06 -0.04 6.85 6.78 1i8tA1 VAL 288 H -0.39 0.26 0.26 -0.55 8.24 7.81 1i8tA1 VAL 288 HA -0.33 0.10 0.68 -0.75 4.13 3.83 1i8tA1 VAL 288 HB -0.14 -0.03 -0.02 -0.04 2.12 1.90 1i8tA1 VAL 288 HG13 -0.07 0.09 -0.03 -0.04 0.97 0.91 1i8tA1 VAL 288 HG23 -0.14 0.02 -0.02 -0.04 0.95 0.77 1i8tA1 GLU 289 H -0.20 0.20 0.12 -0.55 8.60 8.17 1i8tA1 GLU 289 HA -0.16 0.18 0.97 -0.75 4.29 4.53 1i8tA1 GLU 289 HB2 -0.08 -0.02 0.18 -0.04 2.09 2.14 1i8tA1 GLU 289 HB3 -0.05 0.03 0.04 -0.04 1.99 1.97 1i8tA1 GLU 289 HG2 -0.11 0.06 -0.06 -0.04 2.34 2.20 1i8tA1 GLU 289 HG3 -0.41 -0.09 -0.26 -0.04 2.34 1.54 1i8tA1 THR 290 H -0.09 0.41 0.20 -0.55 8.28 8.25 1i8tA1 THR 290 HA 0.02 0.12 0.76 -0.75 4.39 4.55 1i8tA1 THR 290 HB 0.09 -0.12 0.11 -0.04 4.32 4.36 1i8tA1 THR 290 HG23 -0.04 -0.01 -0.23 -0.04 1.22 0.90 1i8tA1 LYS 291 H 0.12 0.13 0.14 -0.55 8.42 8.25 1i8tA1 LYS 291 HA 0.05 0.14 0.62 -0.75 4.32 4.38 1i8tA1 LYS 291 HB2 0.07 -0.02 0.02 -0.04 1.87 1.90 1i8tA1 LYS 291 HB3 0.06 0.05 0.06 -0.04 1.79 1.92 1i8tA1 LYS 291 HG2 0.04 0.03 -0.03 -0.04 1.46 1.46 1i8tA1 LYS 291 HG3 0.04 -0.04 -0.00 -0.04 1.46 1.41 1i8tA1 LYS 291 HD2 0.02 -0.00 -0.00 -0.04 1.69 1.67 1i8tA1 LYS 291 HD3 0.02 -0.00 0.00 -0.04 1.68 1.67 1i8tA1 LYS 291 HE2 0.03 -0.00 0.00 -0.04 2.99 2.98 1i8tA1 LYS 291 HE3 0.02 -0.00 0.01 -0.04 2.99 2.97 1i8tA1 HIS 292 H 0.24 -0.05 -0.18 -0.55 8.41 7.88 1i8tA1 HIS 292 HA -0.07 0.28 0.78 -0.75 4.63 4.87 1i8tA1 HIS 292 HB2 -0.11 0.13 0.12 -0.04 3.26 3.36 1i8tA1 HIS 292 HB3 -0.06 -0.08 -0.07 -0.04 3.20 2.95 1i8tA1 HIS 292 HD2 -0.11 -0.05 -0.21 -0.04 6.97 6.57 1i8tA1 HIS 292 HE1 -0.06 0.22 0.04 -0.04 7.75 7.90 1i8tA1 THR 293 H -0.14 0.49 0.38 -0.55 8.28 8.47 1i8tA1 THR 293 HA -0.35 0.07 0.64 -0.75 4.39 3.99 1i8tA1 THR 293 HB -0.09 0.25 -0.25 -0.04 4.32 4.18 1i8tA1 THR 293 HG23 -0.02 0.02 -0.15 -0.04 1.22 1.03 1i8tA1 VAL 294 H -0.15 0.13 0.16 -0.55 8.24 7.83 1i8tA1 VAL 294 HA -0.17 0.30 1.09 -0.75 4.13 4.59 1i8tA1 VAL 294 HB -0.08 -0.07 0.09 -0.04 2.12 2.01 1i8tA1 VAL 294 HG13 -0.11 0.00 -0.26 -0.04 0.97 0.57 1i8tA1 VAL 294 HG23 -0.04 0.00 -0.14 -0.04 0.95 0.73 1i8tA1 VAL 295 H -0.25 0.74 0.35 -0.55 8.24 8.53 1i8tA1 VAL 295 HA -0.07 0.26 1.17 -0.75 4.13 4.74 1i8tA1 VAL 295 HB -0.42 0.05 0.09 -0.04 2.12 1.80 1i8tA1 VAL 295 HG13 -0.37 0.01 -0.19 -0.04 0.97 0.37 1i8tA1 VAL 295 HG23 -0.38 -0.02 -0.19 -0.04 0.95 0.31 1i8tA1 THR 296 H -0.04 0.65 0.41 -0.55 8.28 8.75 1i8tA1 THR 296 HA 0.02 0.37 1.17 -0.75 4.39 5.21 1i8tA1 THR 296 HB 0.12 -0.08 0.14 -0.04 4.32 4.46 1i8tA1 THR 296 HG23 0.26 0.00 -0.30 -0.04 1.22 1.14 1i8tA1 LYS 297 H 0.02 0.73 0.39 -0.55 8.42 9.01 1i8tA1 LYS 297 HA -0.22 0.25 1.07 -0.75 4.32 4.67 1i8tA1 LYS 297 HB2 -0.02 -0.00 0.25 -0.04 1.87 2.07 1i8tA1 LYS 297 HB3 -0.52 0.01 0.03 -0.04 1.79 1.28 1i8tA1 LYS 297 HG2 -0.93 0.04 0.03 -0.04 1.46 0.55 1i8tA1 LYS 297 HG3 -0.30 -0.05 -0.08 -0.04 1.46 0.99 1i8tA1 LYS 297 HD2 -0.07 0.00 0.00 -0.04 1.69 1.58 1i8tA1 LYS 297 HD3 -0.37 -0.00 -0.01 -0.04 1.68 1.26 1i8tA1 LYS 297 HE2 -0.46 0.01 -0.05 -0.04 2.99 2.45 1i8tA1 LYS 297 HE3 -0.18 -0.02 -0.07 -0.04 2.99 2.69 1i8tA1 GLU 298 H -0.09 0.75 0.40 -0.55 8.60 9.11 1i8tA1 GLU 298 HA -0.12 0.27 1.01 -0.75 4.29 4.70 1i8tA1 GLU 298 HB2 0.26 -0.04 -0.07 -0.04 2.09 2.20 1i8tA1 GLU 298 HB3 0.09 -0.11 0.22 -0.04 1.99 2.14 1i8tA1 GLU 298 HG2 -0.07 0.03 -0.25 -0.04 2.34 2.00 1i8tA1 GLU 298 HG3 -0.36 0.03 -0.09 -0.04 2.34 1.87 1i8tA1 TYR 299 H -0.01 0.65 0.39 -0.55 8.29 8.77 1i8tA1 TYR 299 HA 0.01 0.19 1.08 -0.75 4.56 5.08 1i8tA1 TYR 299 HB2 -0.05 -0.09 0.12 -0.04 3.06 3.01 1i8tA1 TYR 299 HB3 -0.01 0.18 -0.02 -0.04 2.98 3.10 1i8tA1 TYR 299 HD2 0.01 0.16 -0.15 -0.04 7.15 7.13 1i8tA1 TYR 299 HE2 0.08 -0.03 -0.05 -0.04 6.85 6.80 1i8tA1 PRO 300 HA 0.00 0.21 0.80 -0.51 4.44 4.95 1i8tA1 PRO 300 HB2 -0.04 0.15 0.13 -0.04 2.28 2.48 1i8tA1 PRO 300 HB3 -0.06 -0.09 0.12 -0.04 2.02 1.95 1i8tA1 PRO 300 HG2 0.00 0.10 0.05 -0.04 2.03 2.14 1i8tA1 PRO 300 HG3 -0.08 -0.04 -0.25 -0.04 2.03 1.61 1i8tA1 PRO 300 HD2 0.06 0.25 0.32 -0.04 3.68 4.26 1i8tA1 PRO 300 HD3 -0.03 -0.00 0.22 -0.04 3.65 3.80 1i8tA1 LEU 301 H 0.06 0.50 0.29 -0.55 8.37 8.68 1i8tA1 LEU 301 HA 0.05 0.12 0.48 -0.75 4.35 4.25 1i8tA1 LEU 301 HB2 0.04 -0.02 0.08 -0.04 1.64 1.70 1i8tA1 LEU 301 HB3 0.04 0.12 -0.20 -0.04 1.64 1.55 1i8tA1 LEU 301 HG 0.09 -0.05 -0.43 -0.04 1.64 1.21 1i8tA1 LEU 301 HD13 0.01 -0.00 -0.12 -0.04 0.93 0.78 1i8tA1 LEU 301 HD23 0.07 0.04 -0.44 -0.04 0.89 0.52 1i8tA1 GLU 302 H 0.07 0.14 0.13 -0.55 8.60 8.40 1i8tA1 GLU 302 HA 0.18 0.13 0.68 -0.75 4.29 4.53 1i8tA1 GLU 302 HB2 0.10 0.03 0.14 -0.04 2.09 2.33 1i8tA1 GLU 302 HB3 0.08 -0.04 0.10 -0.04 1.99 2.08 1i8tA1 GLU 302 HG2 0.12 -0.04 0.03 -0.04 2.34 2.40 1i8tA1 GLU 302 HG3 0.19 0.14 -0.02 -0.04 2.34 2.60 1i8tA1 TRP 303 H 0.40 0.47 0.29 -0.55 7.97 8.58 1i8tA1 TRP 303 HA 0.05 0.04 0.48 -0.75 4.62 4.43 1i8tA1 TRP 303 HB2 0.12 -0.06 -0.33 -0.04 3.23 2.92 1i8tA1 TRP 303 HB3 0.18 -0.02 -0.02 -0.04 3.23 3.33 1i8tA1 TRP 303 HD1 -0.09 0.03 -0.70 -0.04 7.22 6.42 1i8tA1 TRP 303 HE1 -0.09 0.30 -0.17 -0.04 10.20 10.20 1i8tA1 TRP 303 HE3 0.12 -0.01 -0.22 -0.04 7.59 7.45 1i8tA1 TRP 303 HZ2 0.07 -0.06 -0.08 -0.04 7.44 7.32 1i8tA1 TRP 303 HZ3 0.03 -0.00 -0.14 -0.04 7.13 6.97 1i8tA1 TRP 303 HH2 -0.06 -0.05 -0.11 -0.04 7.19 6.93 1i8tA1 LYS 304 H -0.72 0.17 0.15 -0.55 8.42 7.47 1i8tA1 LYS 304 HA -0.64 0.17 0.71 -0.75 4.32 3.82 1i8tA1 LYS 304 HB2 -0.41 0.07 -0.12 -0.04 1.87 1.37 1i8tA1 LYS 304 HB3 -0.34 -0.03 0.11 -0.04 1.79 1.49 1i8tA1 LYS 304 HG2 -0.14 0.05 -0.18 -0.04 1.46 1.15 1i8tA1 LYS 304 HG3 -0.18 0.05 -0.09 -0.04 1.46 1.20 1i8tA1 LYS 304 HD2 -0.11 -0.01 -0.02 -0.04 1.69 1.51 1i8tA1 LYS 304 HD3 -0.09 0.01 -0.04 -0.04 1.68 1.52 1i8tA1 LYS 304 HE2 -0.15 -0.01 -0.06 -0.04 2.99 2.73 1i8tA1 LYS 304 HE3 -0.22 0.04 -0.04 -0.04 2.99 2.74 1i8tA1 VAL 305 H -0.70 0.14 0.10 -0.55 8.24 7.24 1i8tA1 VAL 305 HA -0.55 0.01 0.38 -0.75 4.13 3.21 1i8tA1 VAL 305 HB -0.25 0.03 0.11 -0.04 2.12 1.97 1i8tA1 VAL 305 HG13 -0.00 0.01 -0.08 -0.04 0.97 0.85 1i8tA1 VAL 305 HG23 -0.35 0.00 0.04 -0.04 0.95 0.61 1i8tA1 GLY 306 H -0.03 0.14 0.17 -0.55 8.43 8.17 1i8tA1 GLY 306 HA2 -0.03 -0.04 0.36 -0.51 4.01 3.79 1i8tA1 GLY 306 HA3 -0.12 0.22 0.89 -0.51 4.01 4.49 1i8tA1 ASP 307 H -0.45 0.51 -0.12 -0.55 8.40 7.80 1i8tA1 ASP 307 HA -0.01 0.13 0.65 -0.75 4.63 4.64 1i8tA1 ASP 307 HB2 -0.35 -0.02 0.00 -0.04 2.71 2.30 1i8tA1 ASP 307 HB3 0.08 0.00 0.07 -0.04 2.70 2.82 1i8tA1 GLU 308 H 0.07 0.15 0.16 -0.55 8.60 8.43 1i8tA1 GLU 308 HA -0.07 0.12 0.68 -0.75 4.29 4.27 1i8tA1 GLU 308 HB2 -0.21 0.00 0.17 -0.04 2.09 2.01 1i8tA1 GLU 308 HB3 -0.58 0.05 0.00 -0.04 1.99 1.42 1i8tA1 GLU 308 HG2 0.02 0.02 0.02 -0.04 2.34 2.36 1i8tA1 GLU 308 HG3 -0.02 0.00 0.02 -0.04 2.34 2.30 1i8tA1 PRO 309 HA -0.52 0.05 0.40 -0.51 4.44 3.86 1i8tA1 PRO 309 HB2 -1.28 0.00 -0.05 -0.04 2.28 0.91 1i8tA1 PRO 309 HB3 -2.09 0.03 -0.05 -0.04 2.02 -0.14 1i8tA1 PRO 309 HG2 -0.46 -0.06 0.06 -0.04 2.03 1.53 1i8tA1 PRO 309 HG3 -0.52 0.08 0.00 -0.04 2.03 1.56 1i8tA1 PRO 309 HD2 -0.33 0.02 0.21 -0.04 3.68 3.54 1i8tA1 PRO 309 HD3 -0.07 0.23 0.30 -0.04 3.65 4.07 1i8tA1 TYR 310 H 0.07 0.31 0.22 -0.55 8.29 8.34 1i8tA1 TYR 310 HA -0.08 0.13 1.00 -0.75 4.56 4.85 1i8tA1 TYR 310 HB2 -0.24 0.22 0.19 -0.04 3.06 3.19 1i8tA1 TYR 310 HB3 -0.69 -0.02 -0.04 -0.04 2.98 2.19 1i8tA1 TYR 310 HD2 -0.01 -0.10 0.08 -0.04 7.15 7.08 1i8tA1 TYR 310 HE2 0.13 0.04 0.08 -0.04 6.85 7.06 1i8tA1 TYR 311 H 0.27 0.45 0.33 -0.55 8.29 8.78 1i8tA1 TYR 311 HA 0.25 0.27 1.11 -0.75 4.56 5.44 1i8tA1 TYR 311 HB2 -0.39 -0.03 0.19 -0.04 3.06 2.80 1i8tA1 TYR 311 HB3 -0.23 0.09 0.02 -0.04 2.98 2.82 1i8tA1 TYR 311 HD2 -0.01 0.07 -0.03 -0.04 7.15 7.14 1i8tA1 TYR 311 HE2 0.11 -0.01 -0.07 -0.04 6.85 6.84 1i8tA1 PRO 312 HA -0.97 0.14 0.58 -0.51 4.44 3.67 1i8tA1 PRO 312 HB2 -1.41 0.08 -0.14 -0.04 2.28 0.77 1i8tA1 PRO 312 HB3 -1.22 -0.03 -0.10 -0.04 2.02 0.63 1i8tA1 PRO 312 HG2 -0.14 0.03 0.09 -0.04 2.03 1.96 1i8tA1 PRO 312 HG3 -0.24 -0.06 -0.17 -0.04 2.03 1.51 1i8tA1 PRO 312 HD2 0.34 0.10 0.23 -0.04 3.68 4.31 1i8tA1 PRO 312 HD3 0.18 0.18 -0.04 -0.04 3.65 3.93 1i8tA1 VAL 313 H 0.00 0.65 0.27 -0.55 8.24 8.62 1i8tA1 VAL 313 HA 0.20 0.15 0.66 -0.75 4.13 4.38 1i8tA1 VAL 313 HB 0.18 -0.09 0.26 -0.04 2.12 2.43 1i8tA1 VAL 313 HG13 0.09 -0.02 -0.02 -0.04 0.97 0.97 1i8tA1 VAL 313 HG23 0.36 0.04 -0.15 -0.04 0.95 1.16 1i8tA1 ASN 314 H -0.11 0.39 0.04 -0.55 8.53 8.30 1i8tA1 ASN 314 HA -0.00 0.08 0.40 -0.75 4.76 4.48 1i8tA1 ASN 314 HB2 -0.11 0.02 0.17 -0.04 2.88 2.92 1i8tA1 ASN 314 HB3 -0.07 -0.01 0.15 -0.04 2.79 2.82 1i8tA1 ASN 314 HD21 -0.68 0.12 -0.05 -0.04 7.03 6.38 1i8tA1 ASN 314 HD22 -0.34 -0.04 -0.12 -0.04 7.74 7.21 1i8tA1 ASP 315 H 0.05 0.42 0.14 -0.55 8.40 8.46 1i8tA1 ASP 315 HA -0.01 0.23 0.86 -0.75 4.63 4.95 1i8tA1 ASP 315 HB2 0.00 -0.06 0.19 -0.04 2.71 2.80 1i8tA1 ASP 315 HB3 -0.03 0.09 0.03 -0.04 2.70 2.75 1i8tA1 ASN 316 H 0.01 0.20 0.17 -0.55 8.53 8.37 1i8tA1 ASN 316 HA 0.04 0.11 0.33 -0.75 4.76 4.48 1i8tA1 ASN 316 HB2 0.02 -0.01 0.13 -0.04 2.88 2.97 1i8tA1 ASN 316 HB3 0.02 0.06 0.03 -0.04 2.79 2.86 1i8tA1 ASN 316 HD21 0.00 0.06 0.07 -0.04 7.03 7.12 1i8tA1 ASN 316 HD22 0.01 -0.00 0.10 -0.04 7.74 7.80 1i8tA1 LYS 317 H 0.04 0.09 -0.09 -0.55 8.42 7.90 1i8tA1 LYS 317 HA 0.03 0.11 0.41 -0.75 4.32 4.12 1i8tA1 LYS 317 HB2 0.04 0.02 0.14 -0.04 1.87 2.03 1i8tA1 LYS 317 HB3 0.06 -0.07 0.14 -0.04 1.79 1.89 1i8tA1 LYS 317 HG2 0.06 0.02 -0.12 -0.04 1.46 1.38 1i8tA1 LYS 317 HG3 0.04 0.03 0.05 -0.04 1.46 1.54 1i8tA1 LYS 317 HD2 0.05 0.04 0.01 -0.04 1.69 1.76 1i8tA1 LYS 317 HD3 0.05 -0.00 0.04 -0.04 1.68 1.72 1i8tA1 LYS 317 HE2 0.08 -0.06 0.04 -0.04 2.99 3.01 1i8tA1 LYS 317 HE3 0.09 0.02 -0.01 -0.04 2.99 3.05 1i8tA1 ASN 318 H 0.08 0.10 -0.06 -0.55 8.53 8.11 1i8tA1 ASN 318 HA 0.07 0.04 0.45 -0.75 4.76 4.57 1i8tA1 ASN 318 HB2 0.18 0.14 0.26 -0.04 2.88 3.42 1i8tA1 ASN 318 HB3 0.18 -0.02 0.10 -0.04 2.79 3.00 1i8tA1 ASN 318 HD21 0.14 -0.00 0.14 -0.04 7.03 7.27 1i8tA1 ASN 318 HD22 0.13 0.07 0.21 -0.04 7.74 8.11 1i8tA1 MET 319 H 0.10 0.57 -0.15 -0.55 8.47 8.45 1i8tA1 MET 319 HA 0.22 0.04 0.46 -0.75 4.52 4.48 1i8tA1 MET 319 HB2 0.08 0.03 0.03 -0.04 2.15 2.25 1i8tA1 MET 319 HB3 0.11 -0.01 0.00 -0.04 2.03 2.08 1i8tA1 MET 319 HG2 0.08 0.12 -0.22 -0.04 2.63 2.57 1i8tA1 MET 319 HG3 0.06 -0.00 -0.11 -0.04 2.56 2.47 1i8tA1 MET 319 HE3 0.05 0.02 -0.00 -0.04 2.10 2.12 1i8tA1 GLU 320 H 0.06 0.55 -0.23 -0.55 8.60 8.42 1i8tA1 GLU 320 HA 0.01 0.03 0.48 -0.75 4.29 4.06 1i8tA1 GLU 320 HB2 0.01 0.19 0.21 -0.04 2.09 2.45 1i8tA1 GLU 320 HB3 -0.04 -0.05 0.04 -0.04 1.99 1.90 1i8tA1 GLU 320 HG2 0.01 0.12 0.07 -0.04 2.34 2.50 1i8tA1 GLU 320 HG3 -0.01 -0.05 0.02 -0.04 2.34 2.27 1i8tA1 LEU 321 H 0.05 0.33 -0.13 -0.55 8.37 8.07 1i8tA1 LEU 321 HA -0.06 0.06 0.42 -0.75 4.35 4.02 1i8tA1 LEU 321 HB2 0.06 0.03 0.16 -0.04 1.64 1.85 1i8tA1 LEU 321 HB3 0.10 -0.01 0.05 -0.04 1.64 1.73 1i8tA1 LEU 321 HG 0.09 0.04 -0.06 -0.04 1.64 1.67 1i8tA1 LEU 321 HD13 0.19 -0.04 -0.36 -0.04 0.93 0.68 1i8tA1 LEU 321 HD23 0.17 -0.00 -0.14 -0.04 0.89 0.87 1i8tA1 PHE 322 H 0.18 0.71 -0.03 -0.55 8.34 8.65 1i8tA1 PHE 322 HA 0.11 -0.07 0.31 -0.75 4.62 4.21 1i8tA1 PHE 322 HB2 -0.12 -0.03 0.09 -0.04 3.15 3.06 1i8tA1 PHE 322 HB3 0.05 0.14 0.13 -0.04 3.06 3.34 1i8tA1 PHE 322 HD2 0.03 -0.05 -0.07 -0.04 7.28 7.15 1i8tA1 PHE 322 HE2 0.06 0.01 -0.13 -0.04 7.38 7.28 1i8tA1 PHE 322 HZ 0.04 0.01 -0.04 -0.04 7.32 7.29 1i8tA1 LYS 323 H 0.03 0.45 -0.34 -0.55 8.42 8.01 1i8tA1 LYS 323 HA -0.25 0.01 0.42 -0.75 4.32 3.75 1i8tA1 LYS 323 HB2 -0.05 0.13 0.18 -0.04 1.87 2.09 1i8tA1 LYS 323 HB3 -0.10 -0.03 -0.01 -0.04 1.79 1.61 1i8tA1 LYS 323 HG2 -0.04 -0.03 0.04 -0.04 1.46 1.39 1i8tA1 LYS 323 HG3 0.05 0.03 0.04 -0.04 1.46 1.54 1i8tA1 LYS 323 HD2 0.03 -0.02 -0.03 -0.04 1.69 1.63 1i8tA1 LYS 323 HD3 -0.01 0.00 0.01 -0.04 1.68 1.64 1i8tA1 LYS 323 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1i8tA1 LYS 323 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1i8tA1 LYS 324 H -0.20 0.47 -0.26 -0.55 8.42 7.87 1i8tA1 LYS 324 HA -0.31 0.03 0.49 -0.75 4.32 3.78 1i8tA1 LYS 324 HB2 -0.56 0.15 0.18 -0.04 1.87 1.60 1i8tA1 LYS 324 HB3 -1.05 -0.06 0.06 -0.04 1.79 0.70 1i8tA1 LYS 324 HG2 -0.40 -0.06 0.04 -0.04 1.46 1.00 1i8tA1 LYS 324 HG3 -0.28 0.21 0.13 -0.04 1.46 1.48 1i8tA1 LYS 324 HD2 -0.29 -0.04 -0.01 -0.04 1.69 1.32 1i8tA1 LYS 324 HD3 -0.36 0.00 0.04 -0.04 1.68 1.32 1i8tA1 LYS 324 HE2 -1.61 -0.01 0.02 -0.04 2.99 1.34 1i8tA1 LYS 324 HE3 -0.69 -0.03 0.01 -0.04 2.99 2.24 1i8tA1 TYR 325 H -0.14 0.40 -0.10 -0.55 8.29 7.90 1i8tA1 TYR 325 HA -0.19 0.03 0.47 -0.75 4.56 4.12 1i8tA1 TYR 325 HB2 -0.12 0.11 0.08 -0.04 3.06 3.08 1i8tA1 TYR 325 HB3 -0.04 -0.02 -0.09 -0.04 2.98 2.79 1i8tA1 TYR 325 HD2 0.00 0.03 -0.08 -0.04 7.15 7.07 1i8tA1 TYR 325 HE2 0.06 0.06 -0.07 -0.04 6.85 6.86 1i8tA1 ARG 326 H -0.37 0.58 -0.20 -0.55 8.46 7.91 1i8tA1 ARG 326 HA -0.37 0.00 0.40 -0.75 4.34 3.62 1i8tA1 ARG 326 HB2 -0.43 0.10 0.19 -0.04 1.90 1.72 1i8tA1 ARG 326 HB3 -0.27 -0.02 -0.03 -0.04 1.80 1.44 1i8tA1 ARG 326 HG2 -1.50 0.00 -0.01 -0.04 1.67 0.12 1i8tA1 ARG 326 HG3 -0.78 -0.04 -0.06 -0.04 1.67 0.76 1i8tA1 ARG 326 HD2 -0.29 -0.04 0.06 -0.04 3.22 2.91 1i8tA1 ARG 326 HD3 -0.09 0.01 -0.01 -0.04 3.22 3.09 1i8tA1 GLU 327 H -0.22 0.43 -0.28 -0.55 8.60 7.98 1i8tA1 GLU 327 HA -0.12 0.04 0.45 -0.75 4.29 3.90 1i8tA1 GLU 327 HB2 -0.16 0.11 0.15 -0.04 2.09 2.16 1i8tA1 GLU 327 HB3 -0.11 -0.05 0.03 -0.04 1.99 1.83 1i8tA1 GLU 327 HG2 -0.12 -0.07 0.04 -0.04 2.34 2.16 1i8tA1 GLU 327 HG3 -0.17 0.48 0.20 -0.04 2.34 2.81 1i8tA1 LEU 328 H -0.24 0.37 -0.13 -0.55 8.37 7.82 1i8tA1 LEU 328 HA -0.16 0.02 0.36 -0.75 4.35 3.82 1i8tA1 LEU 328 HB2 -1.02 0.14 0.17 -0.04 1.64 0.89 1i8tA1 LEU 328 HB3 -0.97 -0.05 -0.00 -0.04 1.64 0.57 1i8tA1 LEU 328 HG -0.12 0.15 0.10 -0.04 1.64 1.73 1i8tA1 LEU 328 HD13 -0.45 -0.03 0.01 -0.04 0.93 0.42 1i8tA1 LEU 328 HD23 -0.06 -0.01 0.00 -0.04 0.89 0.78 1i8tA1 ALA 329 H -0.33 0.58 -0.17 -0.55 8.40 7.94 1i8tA1 ALA 329 HA 0.01 -0.02 0.45 -0.75 4.34 4.03 1i8tA1 ALA 329 HB3 -0.80 0.01 0.09 -0.04 1.41 0.66 1i8tA1 SER 330 H -0.14 0.52 -0.24 -0.55 8.46 8.06 1i8tA1 SER 330 HA -0.01 0.01 0.39 -0.75 4.49 4.12 1i8tA1 SER 330 HB2 -0.02 -0.10 0.14 -0.04 3.95 3.92 1i8tA1 SER 330 HB3 -0.08 0.10 0.20 -0.04 3.93 4.11 1i8tA1 ARG 331 H -0.00 0.29 -0.77 -0.55 8.46 7.43 1i8tA1 ARG 331 HA 0.03 0.13 0.79 -0.75 4.34 4.54 1i8tA1 ARG 331 HB2 0.00 0.09 0.10 -0.04 1.90 2.05 1i8tA1 ARG 331 HB3 0.06 -0.06 -0.02 -0.04 1.80 1.73 1i8tA1 ARG 331 HG2 0.02 -0.08 0.03 -0.04 1.67 1.61 1i8tA1 ARG 331 HG3 0.02 0.00 0.10 -0.04 1.67 1.76 1i8tA1 ARG 331 HD2 -0.00 -0.06 -0.02 -0.04 3.22 3.10 1i8tA1 ARG 331 HD3 -0.01 0.07 -0.11 -0.04 3.22 3.13 1i8tA1 GLU 332 H 0.12 0.39 -0.12 -0.55 8.60 8.44 1i8tA1 GLU 332 HA 0.17 -0.08 0.53 -0.75 4.29 4.15 1i8tA1 GLU 332 HB2 0.32 0.03 0.22 -0.04 2.09 2.63 1i8tA1 GLU 332 HB3 0.32 0.06 0.22 -0.04 1.99 2.55 1i8tA1 GLU 332 HG2 0.23 -0.07 -0.02 -0.04 2.34 2.44 1i8tA1 GLU 332 HG3 0.20 -0.08 -0.07 -0.04 2.34 2.36 1i8tA1 ASP 333 H 0.10 0.15 0.30 -0.55 8.40 8.41 1i8tA1 ASP 333 HA 0.07 0.09 0.33 -0.75 4.63 4.37 1i8tA1 ASP 333 HB2 0.07 -0.18 0.21 -0.04 2.71 2.77 1i8tA1 ASP 333 HB3 0.06 0.05 0.07 -0.04 2.70 2.83 1i8tA1 LYS 334 H 0.08 0.02 -0.00 -0.55 8.42 7.97 1i8tA1 LYS 334 HA 0.07 0.27 0.89 -0.75 4.32 4.79 1i8tA1 LYS 334 HB2 0.05 0.05 0.33 -0.04 1.87 2.25 1i8tA1 LYS 334 HB3 0.05 0.05 0.14 -0.04 1.79 1.99 1i8tA1 LYS 334 HG2 0.07 -0.08 0.06 -0.04 1.46 1.47 1i8tA1 LYS 334 HG3 0.08 -0.08 -0.08 -0.04 1.46 1.33 1i8tA1 LYS 334 HD2 0.06 -0.09 -0.05 -0.04 1.69 1.57 1i8tA1 LYS 334 HD3 0.05 -0.06 -0.12 -0.04 1.68 1.51 1i8tA1 LYS 334 HE2 0.05 0.23 0.10 -0.04 2.99 3.33 1i8tA1 LYS 334 HE3 0.04 -0.16 0.04 -0.04 2.99 2.87 1i8tA1 VAL 335 H 0.11 0.44 -0.32 -0.55 8.24 7.92 1i8tA1 VAL 335 HA -0.00 0.29 1.20 -0.75 4.13 4.87 1i8tA1 VAL 335 HB 0.08 0.06 0.02 -0.04 2.12 2.25 1i8tA1 VAL 335 HG13 -0.66 -0.04 -0.21 -0.04 0.97 0.01 1i8tA1 VAL 335 HG23 0.07 -0.03 -0.18 -0.04 0.95 0.77 1i8tA1 ILE 336 H -0.02 0.64 0.41 -0.55 8.25 8.73 1i8tA1 ILE 336 HA 0.15 0.21 0.87 -0.75 4.18 4.66 1i8tA1 ILE 336 HB 0.08 -0.08 0.24 -0.04 1.89 2.09 1i8tA1 ILE 336 HG12 0.12 0.07 -0.05 -0.04 1.49 1.60 1i8tA1 ILE 336 HG13 0.12 0.06 -0.16 -0.04 1.21 1.18 1i8tA1 ILE 336 HG23 0.14 -0.02 -0.20 -0.04 0.93 0.81 1i8tA1 ILE 336 HD13 0.12 -0.01 -0.07 -0.04 0.88 0.89 1i8tA1 PHE 337 H 0.36 0.26 0.10 -0.55 8.34 8.51 1i8tA1 PHE 337 HA 0.02 0.19 0.87 -0.75 4.62 4.95 1i8tA1 PHE 337 HB2 0.04 0.02 0.13 -0.04 3.15 3.31 1i8tA1 PHE 337 HB3 0.05 0.02 -0.03 -0.04 3.06 3.06 1i8tA1 PHE 337 HD2 0.06 0.05 -0.05 -0.04 7.28 7.30 1i8tA1 PHE 337 HE2 -0.36 0.04 -0.02 -0.04 7.38 7.01 1i8tA1 PHE 337 HZ -1.26 -0.01 -0.05 -0.04 7.32 5.96 1i8tA1 GLY 338 H -0.22 0.66 0.31 -0.55 8.43 8.63 1i8tA1 GLY 338 HA2 -0.27 0.16 0.63 -0.51 4.01 4.02 1i8tA1 GLY 338 HA3 -0.99 0.02 0.17 -0.51 4.01 2.69 1i8tA1 GLY 339 H -0.40 0.18 0.06 -0.55 8.43 7.73 1i8tA1 GLY 339 HA2 0.08 -0.02 0.36 -0.51 4.01 3.93 1i8tA1 GLY 339 HA3 -0.22 0.15 0.84 -0.51 4.01 4.27 1i8tA1 ARG 340 H 0.13 0.08 0.17 -0.55 8.46 8.29 1i8tA1 ARG 340 HA -0.12 0.20 0.39 -0.75 4.34 4.06 1i8tA1 ARG 340 HB2 -0.01 0.21 0.14 -0.04 1.90 2.20 1i8tA1 ARG 340 HB3 0.06 -0.08 0.23 -0.04 1.80 1.97 1i8tA1 ARG 340 HG2 0.01 -0.19 0.20 -0.04 1.67 1.64 1i8tA1 ARG 340 HG3 -0.02 0.09 -0.04 -0.04 1.67 1.66 1i8tA1 ARG 340 HD2 0.01 -0.02 0.11 -0.04 3.22 3.28 1i8tA1 ARG 340 HD3 -0.01 -0.10 0.11 -0.04 3.22 3.18 1i8tA1 LEU 341 H -0.04 0.07 -0.13 -0.55 8.37 7.72 1i8tA1 LEU 341 HA 0.06 0.12 0.49 -0.75 4.35 4.26 1i8tA1 LEU 341 HB2 -0.11 0.24 -0.15 -0.04 1.64 1.58 1i8tA1 LEU 341 HB3 -0.07 -0.10 -0.34 -0.04 1.64 1.09 1i8tA1 LEU 341 HG -0.08 -0.10 0.05 -0.04 1.64 1.46 1i8tA1 LEU 341 HD13 -0.14 0.03 0.09 -0.04 0.93 0.86 1i8tA1 LEU 341 HD23 -0.21 0.04 -0.03 -0.04 0.89 0.66 1i8tA1 ALA 342 H -0.06 0.09 -0.37 -0.55 8.40 7.52 1i8tA1 ALA 342 HA 0.23 -0.00 0.37 -0.75 4.34 4.18 1i8tA1 ALA 342 HB3 0.05 -0.01 -0.10 -0.04 1.41 1.31 1i8tA1 GLU 343 H 0.02 0.23 -0.61 -0.55 8.60 7.69 1i8tA1 GLU 343 HA 0.31 0.26 0.84 -0.75 4.29 4.95 1i8tA1 GLU 343 HB2 -0.16 -0.01 -0.10 -0.04 2.09 1.78 1i8tA1 GLU 343 HB3 -0.02 0.00 0.02 -0.04 1.99 1.95 1i8tA1 GLU 343 HG2 0.14 0.13 -0.23 -0.04 2.34 2.34 1i8tA1 GLU 343 HG3 0.03 -0.10 -0.36 -0.04 2.34 1.87 1i8tA1 TYR 344 H 0.09 0.21 -0.36 -0.55 8.29 7.68 1i8tA1 TYR 344 HA -0.09 -0.01 0.31 -0.75 4.56 4.02 1i8tA1 TYR 344 HB2 -0.26 -0.07 -0.07 -0.04 3.06 2.63 1i8tA1 TYR 344 HB3 -1.29 0.14 -0.00 -0.04 2.98 1.79 1i8tA1 TYR 344 HD2 -0.21 0.02 -0.01 -0.04 7.15 6.92 1i8tA1 TYR 344 HE2 -0.32 0.01 -0.18 -0.04 6.85 6.32 1i8tA1 LYS 345 H -0.18 0.50 0.01 -0.55 8.42 8.20 1i8tA1 LYS 345 HA -0.29 0.12 0.70 -0.75 4.32 4.09 1i8tA1 LYS 345 HB2 -0.32 0.27 -0.40 -0.04 1.87 1.38 1i8tA1 LYS 345 HB3 -0.54 -0.13 -0.22 -0.04 1.79 0.85 1i8tA1 LYS 345 HG2 -0.23 -0.04 -0.10 -0.04 1.46 1.05 1i8tA1 LYS 345 HG3 -0.17 0.06 -0.13 -0.04 1.46 1.19 1i8tA1 LYS 345 HD2 -0.07 -0.02 0.05 -0.04 1.69 1.62 1i8tA1 LYS 345 HD3 -0.17 0.00 0.17 -0.04 1.68 1.64 1i8tA1 LYS 345 HE2 -0.20 0.18 0.01 -0.04 2.99 2.93 1i8tA1 LYS 345 HE3 -0.10 -0.05 -0.02 -0.04 2.99 2.79 1i8tA1 TYR 346 H 0.04 0.22 0.13 -0.55 8.29 8.13 1i8tA1 TYR 346 HA 0.07 0.09 0.73 -0.75 4.56 4.70 1i8tA1 TYR 346 HB2 0.13 0.08 0.15 -0.04 3.06 3.38 1i8tA1 TYR 346 HB3 0.08 0.00 0.20 -0.04 2.98 3.22 1i8tA1 TYR 346 HD2 0.26 0.02 -0.19 -0.04 7.15 7.20 1i8tA1 TYR 346 HE2 0.30 -0.05 -0.12 -0.04 6.85 6.94 1i8tA1 TYR 347 H -0.21 0.18 0.22 -0.55 8.29 7.93 1i8tA1 TYR 347 HA 0.01 0.18 0.85 -0.75 4.56 4.85 1i8tA1 TYR 347 HB2 -0.09 -0.07 0.11 -0.04 3.06 2.97 1i8tA1 TYR 347 HB3 -0.06 0.02 -0.07 -0.04 2.98 2.83 1i8tA1 TYR 347 HD2 0.01 -0.08 -0.08 -0.04 7.15 6.95 1i8tA1 TYR 347 HE2 0.03 -0.04 -0.13 -0.04 6.85 6.67 1i8tA1 ASP 348 H 0.07 0.12 0.17 -0.55 8.40 8.21 1i8tA1 ASP 348 HA 0.09 0.23 0.69 -0.75 4.63 4.89 1i8tA1 ASP 348 HB2 -0.19 -0.08 0.16 -0.04 2.71 2.56 1i8tA1 ASP 348 HB3 -0.05 -0.05 0.19 -0.04 2.70 2.75 1i8tA1 MET 349 H -0.05 0.26 0.17 -0.55 8.47 8.31 1i8tA1 MET 349 HA -0.01 0.05 0.36 -0.75 4.52 4.17 1i8tA1 MET 349 HB2 -0.07 0.00 0.15 -0.04 2.15 2.19 1i8tA1 MET 349 HB3 0.28 0.04 0.03 -0.04 2.03 2.33 1i8tA1 MET 349 HG2 0.10 -0.04 0.03 -0.04 2.63 2.68 1i8tA1 MET 349 HG3 0.09 0.05 0.08 -0.04 2.56 2.74 1i8tA1 MET 349 HE3 0.23 0.01 -0.29 -0.04 2.10 2.01 1i8tA1 HIS 350 H -0.29 0.17 -0.07 -0.55 8.41 7.68 1i8tA1 HIS 350 HA -0.01 0.11 0.32 -0.75 4.63 4.30 1i8tA1 HIS 350 HB2 -0.09 -0.03 0.06 -0.04 3.26 3.16 1i8tA1 HIS 350 HB3 -0.60 0.07 0.06 -0.04 3.20 2.68 1i8tA1 HIS 350 HD2 -0.06 -0.02 -0.07 -0.04 6.97 6.77 1i8tA1 HIS 350 HE1 -0.16 0.05 0.06 -0.04 7.75 7.65 1i8tA1 GLN 351 H -0.80 0.08 -0.31 -0.55 8.47 6.89 1i8tA1 GLN 351 HA -0.29 0.10 0.46 -0.75 4.36 3.88 1i8tA1 GLN 351 HB2 -0.30 0.03 0.17 -0.04 2.15 2.01 1i8tA1 GLN 351 HB3 -0.26 0.08 0.02 -0.04 2.02 1.82 1i8tA1 GLN 351 HG2 -0.19 0.07 0.05 -0.04 2.40 2.29 1i8tA1 GLN 351 HG3 -0.91 -0.09 0.06 -0.04 2.39 1.40 1i8tA1 GLN 351 HE21 0.12 0.09 0.04 -0.04 6.97 7.18 1i8tA1 GLN 351 HE22 0.06 0.01 0.03 -0.04 7.69 7.75 1i8tA1 VAL 352 H -0.30 0.48 -0.14 -0.55 8.24 7.73 1i8tA1 VAL 352 HA -0.56 0.07 0.35 -0.75 4.13 3.24 1i8tA1 VAL 352 HB -0.16 0.07 0.03 -0.04 2.12 2.02 1i8tA1 VAL 352 HG13 -0.00 0.05 -0.06 -0.04 0.97 0.91 1i8tA1 VAL 352 HG23 0.19 -0.03 -0.00 -0.04 0.95 1.07 1i8tA1 ILE 353 H -0.08 0.56 -0.13 -0.55 8.25 8.05 1i8tA1 ILE 353 HA -0.12 0.05 0.32 -0.75 4.18 3.67 1i8tA1 ILE 353 HB 0.05 0.04 0.11 -0.04 1.89 2.05 1i8tA1 ILE 353 HG12 0.07 0.03 -0.02 -0.04 1.49 1.52 1i8tA1 ILE 353 HG13 0.09 -0.01 0.02 -0.04 1.21 1.28 1i8tA1 ILE 353 HG23 -0.13 0.01 -0.17 -0.04 0.93 0.60 1i8tA1 ILE 353 HD13 0.31 -0.01 -0.10 -0.04 0.88 1.04 1i8tA1 SER 354 H -0.10 0.46 -0.26 -0.55 8.46 8.02 1i8tA1 SER 354 HA -0.05 0.01 0.42 -0.75 4.49 4.12 1i8tA1 SER 354 HB2 0.01 -0.07 0.12 -0.04 3.95 3.97 1i8tA1 SER 354 HB3 -0.08 0.12 0.23 -0.04 3.93 4.17 1i8tA1 ALA 355 H -0.14 0.41 -0.21 -0.55 8.40 7.91 1i8tA1 ALA 355 HA 0.09 0.06 0.43 -0.75 4.34 4.16 1i8tA1 ALA 355 HB3 0.10 0.01 0.08 -0.04 1.41 1.56 1i8tA1 ALA 356 H -0.29 0.46 -0.20 -0.55 8.40 7.82 1i8tA1 ALA 356 HA -0.74 0.05 0.42 -0.75 4.34 3.31 1i8tA1 ALA 356 HB3 -0.75 -0.00 0.08 -0.04 1.41 0.69 1i8tA1 LEU 357 H -0.17 0.50 -0.12 -0.55 8.37 8.03 1i8tA1 LEU 357 HA -0.13 0.06 0.38 -0.75 4.35 3.91 1i8tA1 LEU 357 HB2 -0.06 0.05 0.12 -0.04 1.64 1.71 1i8tA1 LEU 357 HB3 -0.06 -0.01 -0.01 -0.04 1.64 1.51 1i8tA1 LEU 357 HG -0.27 0.19 0.05 -0.04 1.64 1.56 1i8tA1 LEU 357 HD13 -0.25 -0.04 -0.09 -0.04 0.93 0.51 1i8tA1 LEU 357 HD23 -0.31 0.01 -0.06 -0.04 0.89 0.49 1i8tA1 TYR 358 H 0.08 0.45 -0.20 -0.55 8.29 8.07 1i8tA1 TYR 358 HA -0.03 0.02 0.38 -0.75 4.56 4.19 1i8tA1 TYR 358 HB2 -0.01 -0.04 0.10 -0.04 3.06 3.07 1i8tA1 TYR 358 HB3 0.00 0.11 0.15 -0.04 2.98 3.20 1i8tA1 TYR 358 HD2 0.04 0.02 -0.04 -0.04 7.15 7.13 1i8tA1 TYR 358 HE2 0.04 0.02 -0.05 -0.04 6.85 6.82 1i8tA1 GLN 359 H 0.02 0.40 -0.29 -0.55 8.47 8.06 1i8tA1 GLN 359 HA -0.28 0.04 0.37 -0.75 4.36 3.74 1i8tA1 GLN 359 HB2 0.23 0.09 0.12 -0.04 2.15 2.55 1i8tA1 GLN 359 HB3 0.01 0.06 0.07 -0.04 2.02 2.12 1i8tA1 GLN 359 HG2 0.28 -0.06 -0.09 -0.04 2.40 2.49 1i8tA1 GLN 359 HG3 0.06 0.02 -0.12 -0.04 2.39 2.31 1i8tA1 GLN 359 HE21 0.10 0.04 -0.03 -0.04 6.97 7.04 1i8tA1 GLN 359 HE22 0.06 0.01 -0.03 -0.04 7.69 7.69 1i8tA1 VAL 360 H -0.15 0.48 -0.17 -0.55 8.24 7.85 1i8tA1 VAL 360 HA -0.14 0.08 0.53 -0.75 4.13 3.85 1i8tA1 VAL 360 HB -0.12 0.07 0.09 -0.04 2.12 2.12 1i8tA1 VAL 360 HG13 -0.10 -0.01 -0.17 -0.04 0.97 0.65 1i8tA1 VAL 360 HG23 -0.16 0.02 0.03 -0.04 0.95 0.80 1i8tA1 LYS 361 H -0.17 0.46 -0.20 -0.55 8.42 7.96 1i8tA1 LYS 361 HA -0.09 0.06 0.47 -0.75 4.32 4.01 1i8tA1 LYS 361 HB2 -0.16 0.11 0.20 -0.04 1.87 1.98 1i8tA1 LYS 361 HB3 -0.10 -0.04 -0.02 -0.04 1.79 1.59 1i8tA1 LYS 361 HG2 -0.05 -0.02 0.00 -0.04 1.46 1.34 1i8tA1 LYS 361 HG3 -0.06 -0.00 -0.01 -0.04 1.46 1.35 1i8tA1 LYS 361 HD2 -0.05 -0.05 -0.06 -0.04 1.69 1.49 1i8tA1 LYS 361 HD3 -0.05 0.09 -0.15 -0.04 1.68 1.53 1i8tA1 LYS 361 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.93 1i8tA1 LYS 361 HE3 -0.05 -0.01 -0.04 -0.04 2.99 2.85 1i8tA1 ASN 362 H -0.39 0.61 -0.08 -0.55 8.53 8.12 1i8tA1 ASN 362 HA -0.16 -0.02 0.36 -0.75 4.76 4.19 1i8tA1 ASN 362 HB2 -0.83 -0.01 0.08 -0.04 2.88 2.08 1i8tA1 ASN 362 HB3 -0.32 0.10 0.07 -0.04 2.79 2.60 1i8tA1 ASN 362 HD21 0.04 -0.01 0.03 -0.04 7.03 7.05 1i8tA1 ASN 362 HD22 -0.04 -0.04 0.07 -0.04 7.74 7.70 1i8tA1 ILE 363 H -0.12 0.21 -0.57 -0.55 8.25 7.23 1i8tA1 ILE 363 HA 0.01 0.10 0.55 -0.75 4.18 4.10 1i8tA1 ILE 363 HB -0.08 0.06 0.14 -0.04 1.89 1.98 1i8tA1 ILE 363 HG12 0.07 -0.02 -0.00 -0.04 1.49 1.50 1i8tA1 ILE 363 HG13 -0.02 0.13 0.03 -0.04 1.21 1.30 1i8tA1 ILE 363 HG23 0.08 -0.02 -0.18 -0.04 0.93 0.77 1i8tA1 ILE 363 HD13 -0.09 -0.05 -0.10 -0.04 0.88 0.60 1i8tA1 MET 364 H -0.05 0.36 -0.23 -0.55 8.47 7.99 1i8tA1 MET 364 HA 0.01 0.07 0.44 -0.75 4.52 4.30 1i8tA1 MET 364 HB2 -0.03 0.05 0.09 -0.04 2.15 2.21 1i8tA1 MET 364 HB3 -0.01 -0.05 0.04 -0.04 2.03 1.97 1i8tA1 MET 364 HG2 -0.05 0.30 0.09 -0.04 2.63 2.92 1i8tA1 MET 364 HG3 -0.03 -0.07 -0.02 -0.04 2.56 2.41 1i8tA1 MET 364 HE3 0.02 0.01 0.01 -0.04 2.10 2.09 1i8tA1 SER 365 H -0.03 0.32 -0.28 -0.55 8.46 7.92 1i8tA1 SER 365 HA -0.01 -0.04 0.36 -0.75 4.49 4.05 1i8tA1 SER 365 HB2 -0.00 0.09 -0.01 -0.04 3.95 3.98 1i8tA1 SER 365 HB3 -0.00 -0.09 0.02 -0.04 3.93 3.81 1i8tA1 THR 366 H 0.01 0.31 -0.53 -0.55 8.28 7.52 1i8tA1 THR 366 HA 0.01 0.05 0.38 -0.75 4.39 4.07 1i8tA1 THR 366 HB 0.01 -0.03 -0.03 -0.04 4.32 4.24 1i8tA1 THR 366 HG23 0.01 -0.04 -0.09 -0.04 1.22 1.06 1i8tA1 ASP 367 H 0.02 0.16 -0.00 -0.55 8.40 8.02 1i8tA1 ASP 367 HA 0.05 0.26 0.52 -0.75 4.63 4.70 1i8tA1 ASP 367 HB2 0.01 -0.05 0.09 -0.04 2.71 2.73 1i8tA1 ASP 367 HB3 0.03 0.01 0.08 -0.04 2.70 2.77