============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 64 rings ring int. center anis. iso. PHE 11 1.000 -6.963 -6.160 24.830 -99.200 -91.000 HIS 12 0.900 -3.028 -13.862 25.577 -99.200 -91.000 PHE 18 1.000 -4.375 -11.404 14.629 -99.200 -91.000 PHE 21 1.000 -5.350 -2.955 12.902 -99.200 -91.000 TYR 24 0.840 -8.889 -8.047 19.401 -99.200 -91.000 TYR 27 0.840 -12.921 -7.094 23.077 -99.200 -91.000 HIS 34 0.900 -9.463 4.064 25.400 -99.200 -91.000 TRP 47 1.040 -1.180 -13.673 11.817 -99.200 -91.000 TRP6 47 1.020 0.826 -12.610 12.508 -99.200 -91.000 TYR 53 0.840 10.694 -13.242 10.146 -99.200 -91.000 PHE 76 1.000 19.948 8.825 27.712 -99.200 -91.000 TYR 79 0.840 25.524 13.535 17.764 -99.200 -91.000 HIS 80 0.900 18.841 9.370 16.035 -99.200 -91.000 TYR 91 0.840 22.059 -3.246 12.811 -99.200 -91.000 HIS 93 0.900 30.375 -10.553 11.967 -99.200 -91.000 TYR 100 0.840 28.682 -1.432 18.385 -99.200 -91.000 HIS 105 0.900 20.723 -10.683 29.946 -99.200 -91.000 PHE 108 1.000 12.651 -10.158 29.330 -99.200 -91.000 TYR 115 0.840 18.622 1.736 27.924 -99.200 -91.000 TRP 116 1.040 16.416 2.797 32.189 -99.200 -91.000 TRP6 116 1.020 16.123 4.728 30.837 -99.200 -91.000 TYR 121 0.840 28.758 6.297 31.534 -99.200 -91.000 TYR 126 0.840 17.666 3.764 15.747 -99.200 -91.000 PHE 135 1.000 3.321 -8.159 9.042 -99.200 -91.000 TRP 142 1.040 -4.663 -7.971 13.469 -99.200 -91.000 TRP6 142 1.020 -4.212 -6.757 15.483 -99.200 -91.000 HIS 146 0.900 -1.560 -6.456 2.134 -99.200 -91.000 TYR 169 0.840 8.732 4.709 7.049 -99.200 -91.000 TYR 171 0.840 11.223 1.732 12.969 -99.200 -91.000 PHE 172 1.000 16.279 -4.637 9.426 -99.200 -91.000 TRP 175 1.040 23.400 -3.988 25.574 -99.200 -91.000 TRP6 175 1.020 21.583 -3.733 27.090 -99.200 -91.000 PHE 179 1.000 13.108 2.270 18.778 -99.200 -91.000 TRP 181 1.040 10.434 9.192 27.985 -99.200 -91.000 TRP6 181 1.020 8.516 7.886 28.477 -99.200 -91.000 HIS 182 0.900 8.130 8.219 19.781 -99.200 -91.000 TYR 189 0.840 -5.621 4.699 17.410 -99.200 -91.000 TYR 193 0.840 4.964 -9.591 13.951 -99.200 -91.000 HIS 195 0.900 8.187 -8.694 10.640 -99.200 -91.000 TRP 202 1.040 7.467 -1.514 23.370 -99.200 -91.000 TRP6 202 1.020 6.626 -0.036 21.690 -99.200 -91.000 TYR 203 0.840 11.038 1.926 30.467 -99.200 -91.000 HIS 209 0.900 -2.788 12.351 34.635 -99.200 -91.000 PHE 221 1.000 15.866 16.204 28.660 -99.200 -91.000 PHE 231 1.000 12.139 19.254 24.817 -99.200 -91.000 HIS 234 0.900 12.927 19.539 18.612 -99.200 -91.000 PHE 251 1.000 7.303 4.577 35.089 -99.200 -91.000 PHE 261 1.000 0.750 -7.743 14.876 -99.200 -91.000 PHE 265 1.000 -4.659 2.016 22.370 -99.200 -91.000 TYR 267 0.840 -0.865 14.161 24.752 -99.200 -91.000 TYR 269 0.840 4.474 12.790 25.250 -99.200 -91.000 HIS 270 0.900 5.346 5.584 21.611 -99.200 -91.000 PHE 273 1.000 15.828 -1.293 27.614 -99.200 -91.000 HIS 275 0.900 15.174 -6.828 26.520 -99.200 -91.000 PHE 277 1.000 19.512 -8.819 13.976 -99.200 -91.000 PHE 285 1.000 -3.855 1.759 14.301 -99.200 -91.000 TRP 290 1.040 -5.401 10.754 15.038 -99.200 -91.000 TRP6 290 1.020 -5.781 11.699 12.900 -99.200 -91.000 TYR 293 0.840 -6.978 11.613 21.802 -99.200 -91.000 PHE 309 1.000 6.680 17.935 0.736 -99.200 -91.000 PHE 314 1.000 -2.993 12.981 7.656 -99.200 -91.000 TYR 323 0.840 -0.668 24.288 5.506 -99.200 -91.000 TRP 326 1.040 3.958 21.640 10.520 -99.200 -91.000 TRP6 326 1.020 3.561 20.648 8.411 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dxuA1 ALA 11 HA -0.00 -0.10 0.21 -0.75 4.34 3.70 3dxuA1 ALA 11 HB3 -0.01 0.00 -0.02 -0.04 1.41 1.34 3dxuA1 GLN 12 H -0.01 0.08 0.07 -0.55 8.47 8.06 3dxuA1 GLN 12 HA -0.02 0.07 0.64 -0.75 4.36 4.30 3dxuA1 GLN 12 HB2 -0.02 -0.05 -0.07 -0.04 2.15 1.97 3dxuA1 GLN 12 HB3 -0.03 0.09 -0.39 -0.04 2.02 1.65 3dxuA1 GLN 12 HG2 -0.01 -0.07 -0.03 -0.04 2.40 2.26 3dxuA1 GLN 12 HG3 -0.01 0.25 0.06 -0.04 2.39 2.65 3dxuA1 GLN 12 HE21 -0.01 -0.05 -0.01 -0.04 6.97 6.86 3dxuA1 GLN 12 HE22 -0.01 0.04 -0.18 -0.04 7.69 7.50 3dxuA1 ASN 13 H -0.03 0.11 0.16 -0.55 8.53 8.21 3dxuA1 ASN 13 HA -0.04 -0.03 0.37 -0.75 4.76 4.31 3dxuA1 ASN 13 HB2 -0.06 0.15 0.04 -0.04 2.88 2.97 3dxuA1 ASN 13 HB3 -0.11 0.17 0.06 -0.04 2.79 2.87 3dxuA1 ASN 13 HD21 -0.06 0.42 -0.01 -0.04 7.03 7.34 3dxuA1 ASN 13 HD22 -0.12 0.22 -0.03 -0.04 7.74 7.78 3dxuA1 PRO 14 HA -0.02 0.14 0.14 -0.51 4.44 4.18 3dxuA1 PRO 14 HB2 -0.01 0.01 -0.01 -0.04 2.28 2.23 3dxuA1 PRO 14 HB3 -0.01 0.10 0.01 -0.04 2.02 2.07 3dxuA1 PRO 14 HG2 -0.02 -0.01 -0.01 -0.04 2.03 1.95 3dxuA1 PRO 14 HG3 -0.01 0.10 0.03 -0.04 2.03 2.11 3dxuA1 PRO 14 HD2 -0.03 0.00 0.14 -0.04 3.68 3.76 3dxuA1 PRO 14 HD3 -0.02 0.22 -0.02 -0.04 3.65 3.78 3dxuA1 ASN 15 H -0.03 -0.04 -0.81 -0.55 8.53 7.11 3dxuA1 ASN 15 HA -0.01 0.14 0.44 -0.75 4.76 4.57 3dxuA1 ASN 15 HB2 -0.02 -0.06 -0.04 -0.04 2.88 2.72 3dxuA1 ASN 15 HB3 -0.02 -0.08 -0.23 -0.04 2.79 2.41 3dxuA1 ASN 15 HD21 -0.02 -0.00 -0.01 -0.04 7.03 6.96 3dxuA1 ASN 15 HD22 -0.02 -0.04 -0.04 -0.04 7.74 7.60 3dxuA1 CYS 16 H -0.04 0.53 -0.11 -0.55 8.50 8.33 3dxuA1 CYS 16 HA -0.06 0.04 0.17 -0.75 4.58 3.98 3dxuA1 CYS 16 HB2 0.02 0.11 -0.09 -0.04 2.97 2.96 3dxuA1 CYS 16 HB3 0.01 0.11 -0.03 -0.04 2.97 3.01 3dxuA1 ASN 17 H -0.03 -0.10 -0.30 -0.55 8.53 7.55 3dxuA1 ASN 17 HA -0.01 0.18 0.70 -0.75 4.76 4.87 3dxuA1 ASN 17 HB2 -0.03 -0.10 -0.00 -0.04 2.88 2.71 3dxuA1 ASN 17 HB3 -0.02 0.03 0.03 -0.04 2.79 2.78 3dxuA1 ASN 17 HD21 -0.02 0.00 0.01 -0.04 7.03 6.98 3dxuA1 ASN 17 HD22 -0.02 -0.05 0.00 -0.04 7.74 7.64 3dxuA1 ILE 18 H 0.00 0.10 0.12 -0.55 8.25 7.93 3dxuA1 ILE 18 HA 0.02 0.19 0.69 -0.75 4.18 4.33 3dxuA1 ILE 18 HB 0.01 -0.06 0.08 -0.04 1.89 1.88 3dxuA1 ILE 18 HG12 0.04 0.13 -0.10 -0.04 1.49 1.53 3dxuA1 ILE 18 HG13 0.05 0.03 -0.04 -0.04 1.21 1.21 3dxuA1 ILE 18 HG23 -0.01 0.01 -0.31 -0.04 0.93 0.58 3dxuA1 ILE 18 HD13 0.06 0.00 -0.30 -0.04 0.88 0.60 3dxuA1 MET 19 H 0.03 0.24 0.27 -0.55 8.47 8.46 3dxuA1 MET 19 HA -0.13 0.10 0.64 -0.75 4.52 4.38 3dxuA1 MET 19 HB2 0.09 -0.05 0.11 -0.04 2.15 2.27 3dxuA1 MET 19 HB3 -0.49 0.00 -0.04 -0.04 2.03 1.47 3dxuA1 MET 19 HG2 -0.11 -0.02 -0.09 -0.04 2.63 2.37 3dxuA1 MET 19 HG3 -0.04 0.18 -0.14 -0.04 2.56 2.52 3dxuA1 MET 19 HE3 -0.05 -0.02 0.00 -0.04 2.10 1.99 3dxuA1 ILE 20 H -0.24 0.21 0.20 -0.55 8.25 7.88 3dxuA1 ILE 20 HA -0.05 0.24 1.05 -0.75 4.18 4.66 3dxuA1 ILE 20 HB -0.05 -0.03 0.10 -0.04 1.89 1.87 3dxuA1 ILE 20 HG12 -0.04 0.00 -0.11 -0.04 1.49 1.31 3dxuA1 ILE 20 HG13 -0.05 -0.01 -0.30 -0.04 1.21 0.81 3dxuA1 ILE 20 HG23 -0.17 -0.00 -0.14 -0.04 0.93 0.58 3dxuA1 ILE 20 HD13 0.00 -0.00 -0.02 -0.04 0.88 0.82 3dxuA1 PHE 21 H 0.10 0.80 0.41 -0.55 8.34 9.10 3dxuA1 PHE 21 HA 0.12 0.10 0.85 -0.75 4.62 4.94 3dxuA1 PHE 21 HB2 0.17 0.04 0.13 -0.04 3.15 3.45 3dxuA1 PHE 21 HB3 0.36 -0.04 0.01 -0.04 3.06 3.35 3dxuA1 PHE 21 HD2 0.19 0.06 -0.10 -0.04 7.28 7.39 3dxuA1 PHE 21 HE2 -0.03 0.01 -0.08 -0.04 7.38 7.24 3dxuA1 PHE 21 HZ -0.09 0.06 -0.03 -0.04 7.32 7.21 3dxuA1 HIS 22 H 0.30 0.13 0.05 -0.55 8.41 8.35 3dxuA1 HIS 22 HA -0.05 0.35 0.81 -0.75 4.63 4.99 3dxuA1 HIS 22 HB2 0.02 -0.05 0.15 -0.04 3.26 3.34 3dxuA1 HIS 22 HB3 -0.03 0.01 0.10 -0.04 3.20 3.23 3dxuA1 HIS 22 HD2 -0.03 0.05 -0.19 -0.04 6.97 6.76 3dxuA1 HIS 22 HE1 -0.02 -0.01 -0.05 -0.04 7.75 7.63 3dxuA1 PRO 23 HA -0.04 -0.06 0.37 -0.51 4.44 4.20 3dxuA1 PRO 23 HB2 -0.43 0.08 -0.17 -0.04 2.28 1.73 3dxuA1 PRO 23 HB3 -1.05 -0.01 -0.07 -0.04 2.02 0.85 3dxuA1 PRO 23 HG2 -0.78 0.06 -0.03 -0.04 2.03 1.24 3dxuA1 PRO 23 HG3 -0.72 -0.00 -0.12 -0.04 2.03 1.15 3dxuA1 PRO 23 HD2 -0.23 0.41 -0.10 -0.04 3.68 3.73 3dxuA1 PRO 23 HD3 -0.03 -0.01 -0.18 -0.04 3.65 3.39 3dxuA1 THR 24 H -0.05 0.06 0.18 -0.55 8.28 7.92 3dxuA1 THR 24 HA -0.08 0.18 0.71 -0.75 4.39 4.44 3dxuA1 THR 24 HB -0.03 -0.07 0.18 -0.04 4.32 4.37 3dxuA1 THR 24 HG23 -0.02 0.06 0.11 -0.04 1.22 1.33 3dxuA1 LYS 25 H -0.05 0.17 0.14 -0.55 8.42 8.13 3dxuA1 LYS 25 HA -0.01 0.14 0.45 -0.75 4.32 4.14 3dxuA1 LYS 25 HB2 -0.00 0.01 0.17 -0.04 1.87 2.00 3dxuA1 LYS 25 HB3 0.01 -0.02 0.08 -0.04 1.79 1.83 3dxuA1 LYS 25 HG2 0.04 0.03 0.00 -0.04 1.46 1.50 3dxuA1 LYS 25 HG3 0.06 0.03 -0.08 -0.04 1.46 1.44 3dxuA1 LYS 25 HD2 0.08 0.00 0.07 -0.04 1.69 1.80 3dxuA1 LYS 25 HD3 0.05 -0.06 -0.02 -0.04 1.68 1.62 3dxuA1 LYS 25 HE2 0.12 0.04 -0.07 -0.04 2.99 3.04 3dxuA1 LYS 25 HE3 0.17 0.00 -0.05 -0.04 2.99 3.06 3dxuA1 GLU 26 H 0.00 0.06 -0.16 -0.55 8.60 7.96 3dxuA1 GLU 26 HA 0.03 0.13 0.31 -0.75 4.29 4.01 3dxuA1 GLU 26 HB2 0.00 -0.03 0.04 -0.04 2.09 2.06 3dxuA1 GLU 26 HB3 0.01 0.07 0.01 -0.04 1.99 2.05 3dxuA1 GLU 26 HG2 0.01 0.07 0.02 -0.04 2.34 2.40 3dxuA1 GLU 26 HG3 0.02 0.01 0.01 -0.04 2.34 2.33 3dxuA1 GLU 27 H -0.01 0.01 -0.22 -0.55 8.60 7.83 3dxuA1 GLU 27 HA 0.04 0.09 0.43 -0.75 4.29 4.10 3dxuA1 GLU 27 HB2 -0.10 0.03 0.04 -0.04 2.09 2.02 3dxuA1 GLU 27 HB3 0.11 0.04 0.06 -0.04 1.99 2.16 3dxuA1 GLU 27 HG2 -0.01 0.07 0.02 -0.04 2.34 2.38 3dxuA1 GLU 27 HG3 -0.01 -0.11 0.07 -0.04 2.34 2.25 3dxuA1 PHE 28 H 0.04 0.41 -0.50 -0.55 8.34 7.73 3dxuA1 PHE 28 HA -0.36 0.04 0.41 -0.75 4.62 3.96 3dxuA1 PHE 28 HB2 -0.35 0.18 -0.00 -0.04 3.15 2.94 3dxuA1 PHE 28 HB3 -0.19 0.05 -0.04 -0.04 3.06 2.84 3dxuA1 PHE 28 HD2 -0.75 -0.02 -0.09 -0.04 7.28 6.38 3dxuA1 PHE 28 HE2 -2.34 0.03 -0.15 -0.04 7.38 4.88 3dxuA1 PHE 28 HZ -1.50 0.04 -0.10 -0.04 7.32 5.72 3dxuA1 ASN 29 H 0.07 0.33 -0.53 -0.55 8.53 7.87 3dxuA1 ASN 29 HA 0.08 0.08 0.46 -0.75 4.76 4.63 3dxuA1 ASN 29 HB2 0.06 0.14 0.14 -0.04 2.88 3.18 3dxuA1 ASN 29 HB3 0.05 -0.02 -0.01 -0.04 2.79 2.76 3dxuA1 ASN 29 HD21 0.04 -0.02 0.01 -0.04 7.03 7.02 3dxuA1 ASN 29 HD22 0.03 -0.00 0.00 -0.04 7.74 7.73 3dxuA1 ASP 30 H 0.09 0.30 -0.36 -0.55 8.40 7.88 3dxuA1 ASP 30 HA 0.01 0.18 0.88 -0.75 4.63 4.95 3dxuA1 ASP 30 HB2 0.02 0.12 -0.09 -0.04 2.71 2.72 3dxuA1 ASP 30 HB3 0.04 0.00 0.13 -0.04 2.70 2.84 3dxuA1 PHE 31 H -0.01 0.25 0.05 -0.55 8.34 8.08 3dxuA1 PHE 31 HA -0.32 0.13 0.28 -0.75 4.62 3.95 3dxuA1 PHE 31 HB2 -0.79 0.05 0.10 -0.04 3.15 2.46 3dxuA1 PHE 31 HB3 -0.49 -0.03 0.15 -0.04 3.06 2.65 3dxuA1 PHE 31 HD2 -2.03 -0.01 -0.08 -0.04 7.28 5.13 3dxuA1 PHE 31 HE2 -1.87 0.03 -0.11 -0.04 7.38 5.39 3dxuA1 PHE 31 HZ -1.57 0.05 -0.14 -0.04 7.32 5.62 3dxuA1 ASP 32 H -0.06 0.13 -0.04 -0.55 8.40 7.88 3dxuA1 ASP 32 HA -0.30 0.08 0.34 -0.75 4.63 4.00 3dxuA1 ASP 32 HB2 -0.05 -0.00 0.04 -0.04 2.71 2.66 3dxuA1 ASP 32 HB3 -0.07 0.05 0.01 -0.04 2.70 2.65 3dxuA1 LYS 33 H -0.04 0.07 -0.27 -0.55 8.42 7.63 3dxuA1 LYS 33 HA -0.01 0.06 0.48 -0.75 4.32 4.09 3dxuA1 LYS 33 HB2 0.01 -0.04 0.08 -0.04 1.87 1.88 3dxuA1 LYS 33 HB3 0.05 0.18 0.11 -0.04 1.79 2.09 3dxuA1 LYS 33 HG2 0.05 0.02 -0.10 -0.04 1.46 1.38 3dxuA1 LYS 33 HG3 0.02 -0.02 0.04 -0.04 1.46 1.46 3dxuA1 LYS 33 HD2 0.03 0.02 -0.01 -0.04 1.69 1.69 3dxuA1 LYS 33 HD3 0.02 0.01 -0.01 -0.04 1.68 1.65 3dxuA1 LYS 33 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 3dxuA1 LYS 33 HE3 0.01 -0.05 0.01 -0.04 2.99 2.92 3dxuA1 TYR 34 H 0.09 0.52 -0.11 -0.55 8.29 8.24 3dxuA1 TYR 34 HA 0.05 0.02 0.44 -0.75 4.56 4.31 3dxuA1 TYR 34 HB2 0.10 0.19 0.12 -0.04 3.06 3.43 3dxuA1 TYR 34 HB3 0.16 0.03 0.05 -0.04 2.98 3.18 3dxuA1 TYR 34 HD2 0.09 0.03 -0.10 -0.04 7.15 7.13 3dxuA1 TYR 34 HE2 -0.07 -0.02 -0.07 -0.04 6.85 6.66 3dxuA1 ILE 35 H -0.31 0.59 -0.01 -0.55 8.25 7.97 3dxuA1 ILE 35 HA -0.17 0.03 0.52 -0.75 4.18 3.81 3dxuA1 ILE 35 HB -0.33 0.07 0.09 -0.04 1.89 1.68 3dxuA1 ILE 35 HG12 -1.33 0.27 0.01 -0.04 1.49 0.39 3dxuA1 ILE 35 HG13 -1.16 -0.04 -0.10 -0.04 1.21 -0.13 3dxuA1 ILE 35 HG23 -0.05 -0.01 -0.15 -0.04 0.93 0.68 3dxuA1 ILE 35 HD13 -0.60 -0.01 -0.09 -0.04 0.88 0.15 3dxuA1 ALA 36 H -0.11 0.57 -0.15 -0.55 8.40 8.17 3dxuA1 ALA 36 HA -0.05 -0.02 0.43 -0.75 4.34 3.94 3dxuA1 ALA 36 HB3 -0.03 0.02 0.12 -0.04 1.41 1.49 3dxuA1 TYR 37 H -0.04 0.59 -0.09 -0.55 8.29 8.20 3dxuA1 TYR 37 HA -0.12 0.02 0.45 -0.75 4.56 4.16 3dxuA1 TYR 37 HB2 -0.15 -0.01 0.08 -0.04 3.06 2.94 3dxuA1 TYR 37 HB3 -0.49 0.07 0.17 -0.04 2.98 2.69 3dxuA1 TYR 37 HD2 -0.55 0.02 -0.05 -0.04 7.15 6.53 3dxuA1 TYR 37 HE2 0.08 -0.00 -0.06 -0.04 6.85 6.82 3dxuA1 MET 38 H -0.47 0.72 -0.04 -0.55 8.47 8.14 3dxuA1 MET 38 HA -0.82 0.01 0.43 -0.75 4.52 3.39 3dxuA1 MET 38 HB2 -0.24 0.13 0.16 -0.04 2.15 2.15 3dxuA1 MET 38 HB3 -0.30 -0.08 -0.04 -0.04 2.03 1.57 3dxuA1 MET 38 HG2 -2.74 -0.04 -0.03 -0.04 2.63 -0.22 3dxuA1 MET 38 HG3 -1.11 0.09 0.04 -0.04 2.56 1.54 3dxuA1 MET 38 HE3 0.16 -0.00 -0.15 -0.04 2.10 2.06 3dxuA1 GLU 39 H -0.13 0.52 -0.28 -0.55 8.60 8.16 3dxuA1 GLU 39 HA 0.09 -0.20 0.35 -0.75 4.29 3.78 3dxuA1 GLU 39 HB2 -0.10 0.15 0.12 -0.04 2.09 2.21 3dxuA1 GLU 39 HB3 -0.40 -0.02 0.05 -0.04 1.99 1.58 3dxuA1 GLU 39 HG2 0.05 -0.11 -0.05 -0.04 2.34 2.18 3dxuA1 GLU 39 HG3 0.13 0.31 0.04 -0.04 2.34 2.78 3dxuA1 SER 40 H -0.16 0.53 -0.14 -0.55 8.46 8.14 3dxuA1 SER 40 HA -0.04 0.03 0.52 -0.75 4.49 4.24 3dxuA1 SER 40 HB2 -0.04 -0.06 0.12 -0.04 3.95 3.93 3dxuA1 SER 40 HB3 -0.06 0.05 0.15 -0.04 3.93 4.03 3dxuA1 GLN 41 H -0.22 0.37 -0.38 -0.55 8.47 7.70 3dxuA1 GLN 41 HA -0.07 0.11 0.70 -0.75 4.36 4.35 3dxuA1 GLN 41 HB2 0.03 0.07 0.07 -0.04 2.15 2.28 3dxuA1 GLN 41 HB3 -0.01 -0.06 0.15 -0.04 2.02 2.06 3dxuA1 GLN 41 HG2 -0.73 0.22 0.00 -0.04 2.40 1.86 3dxuA1 GLN 41 HG3 -0.20 -0.07 -0.01 -0.04 2.39 2.06 3dxuA1 GLN 41 HE21 -0.03 -0.01 -0.11 -0.04 6.97 6.78 3dxuA1 GLN 41 HE22 -0.25 -0.02 -0.29 -0.04 7.69 7.08 3dxuA1 GLY 42 H 0.02 0.47 -0.40 -0.55 8.43 7.97 3dxuA1 GLY 42 HA2 -0.11 0.07 0.24 -0.51 4.01 3.70 3dxuA1 GLY 42 HA3 -0.10 0.09 0.18 -0.51 4.01 3.68 3dxuA1 ALA 43 H 0.00 0.42 -0.09 -0.55 8.40 8.19 3dxuA1 ALA 43 HA -0.02 0.12 0.14 -0.75 4.34 3.81 3dxuA1 ALA 43 HB3 0.19 -0.01 -0.07 -0.04 1.41 1.48 3dxuA1 HIS 44 H -0.11 0.07 -0.32 -0.55 8.41 7.50 3dxuA1 HIS 44 HA -2.00 0.02 0.14 -0.75 4.63 2.04 3dxuA1 HIS 44 HB2 -0.47 0.06 0.00 -0.04 3.26 2.81 3dxuA1 HIS 44 HB3 -0.89 -0.06 -0.01 -0.04 3.20 2.20 3dxuA1 HIS 44 HD2 -0.07 0.03 -0.13 -0.04 6.97 6.76 3dxuA1 HIS 44 HE1 -0.09 0.23 0.09 -0.04 7.75 7.94 3dxuA1 ARG 45 H -0.62 0.45 -0.48 -0.55 8.46 7.26 3dxuA1 ARG 45 HA -0.23 -0.01 0.33 -0.75 4.34 3.68 3dxuA1 ARG 45 HB2 -0.23 0.18 0.16 -0.04 1.90 1.97 3dxuA1 ARG 45 HB3 -0.14 -0.03 0.07 -0.04 1.80 1.66 3dxuA1 ARG 45 HG2 -0.66 -0.17 -0.03 -0.04 1.67 0.77 3dxuA1 ARG 45 HG3 -0.34 0.12 0.08 -0.04 1.67 1.49 3dxuA1 ARG 45 HD2 -0.10 -0.03 0.02 -0.04 3.22 3.07 3dxuA1 ARG 45 HD3 -0.12 -0.08 -0.01 -0.04 3.22 2.97 3dxuA1 ALA 46 H -0.14 0.34 -0.19 -0.55 8.40 7.86 3dxuA1 ALA 46 HA 0.01 0.24 0.51 -0.75 4.34 4.34 3dxuA1 ALA 46 HB3 0.01 0.06 -0.20 -0.04 1.41 1.24 3dxuA1 GLY 47 H -0.04 0.18 -0.33 -0.55 8.43 7.70 3dxuA1 GLY 47 HA2 0.14 0.01 0.30 -0.51 4.01 3.95 3dxuA1 GLY 47 HA3 0.13 0.25 0.61 -0.51 4.01 4.48 3dxuA1 LEU 48 H 0.15 0.26 -0.25 -0.55 8.37 7.98 3dxuA1 LEU 48 HA 0.06 0.33 0.87 -0.75 4.35 4.85 3dxuA1 LEU 48 HB2 0.03 0.08 -0.36 -0.04 1.64 1.34 3dxuA1 LEU 48 HB3 0.02 -0.05 -0.17 -0.04 1.64 1.40 3dxuA1 LEU 48 HG -0.32 -0.04 -0.28 -0.04 1.64 0.96 3dxuA1 LEU 48 HD13 -0.80 0.03 -0.19 -0.04 0.93 -0.06 3dxuA1 LEU 48 HD23 -0.11 -0.00 -0.26 -0.04 0.89 0.47 3dxuA1 ALA 49 H 0.09 0.49 0.29 -0.55 8.40 8.73 3dxuA1 ALA 49 HA 0.14 0.19 0.65 -0.75 4.34 4.56 3dxuA1 ALA 49 HB3 0.42 -0.00 0.01 -0.04 1.41 1.80 3dxuA1 LYS 50 H 0.09 0.59 0.32 -0.55 8.42 8.86 3dxuA1 LYS 50 HA -0.02 0.26 1.04 -0.75 4.32 4.84 3dxuA1 LYS 50 HB2 -0.09 0.00 -0.04 -0.04 1.87 1.70 3dxuA1 LYS 50 HB3 -0.03 -0.06 0.12 -0.04 1.79 1.78 3dxuA1 LYS 50 HG2 -0.05 -0.04 -0.29 -0.04 1.46 1.03 3dxuA1 LYS 50 HG3 -0.06 0.10 -0.00 -0.04 1.46 1.45 3dxuA1 LYS 50 HD2 -0.05 -0.04 -0.07 -0.04 1.69 1.49 3dxuA1 LYS 50 HD3 -0.05 -0.00 -0.08 -0.04 1.68 1.51 3dxuA1 LYS 50 HE2 -0.09 -0.02 -0.08 -0.04 2.99 2.75 3dxuA1 LYS 50 HE3 -0.07 -0.04 -0.12 -0.04 2.99 2.72 3dxuA1 ILE 51 H 0.11 0.72 0.27 -0.55 8.25 8.81 3dxuA1 ILE 51 HA 0.08 0.17 1.11 -0.75 4.18 4.79 3dxuA1 ILE 51 HB 0.13 -0.05 0.04 -0.04 1.89 1.97 3dxuA1 ILE 51 HG12 0.34 -0.03 -0.17 -0.04 1.49 1.60 3dxuA1 ILE 51 HG13 0.30 0.08 -0.37 -0.04 1.21 1.18 3dxuA1 ILE 51 HG23 -0.38 -0.00 -0.21 -0.04 0.93 0.30 3dxuA1 ILE 51 HD13 0.28 0.00 -0.30 -0.04 0.88 0.82 3dxuA1 ILE 52 H -0.20 0.77 0.30 -0.55 8.25 8.57 3dxuA1 ILE 52 HA -0.08 0.14 0.80 -0.75 4.18 4.28 3dxuA1 ILE 52 HB -0.38 -0.01 0.25 -0.04 1.89 1.71 3dxuA1 ILE 52 HG12 -0.49 0.01 -0.05 -0.04 1.49 0.93 3dxuA1 ILE 52 HG13 -0.16 -0.04 -0.03 -0.04 1.21 0.94 3dxuA1 ILE 52 HG23 -0.01 0.04 -0.09 -0.04 0.93 0.83 3dxuA1 ILE 52 HD13 -0.07 -0.01 -0.18 -0.04 0.88 0.58 3dxuA1 PRO 53 HA -1.20 0.02 0.28 -0.51 4.44 3.02 3dxuA1 PRO 53 HB2 -0.08 0.12 -0.10 -0.04 2.28 2.18 3dxuA1 PRO 53 HB3 -1.15 -0.06 0.02 -0.04 2.02 0.78 3dxuA1 PRO 53 HG2 0.18 0.12 0.10 -0.04 2.03 2.39 3dxuA1 PRO 53 HG3 0.02 -0.08 0.05 -0.04 2.03 1.97 3dxuA1 PRO 53 HD2 0.01 0.13 0.27 -0.04 3.68 4.05 3dxuA1 PRO 53 HD3 0.04 0.12 0.53 -0.04 3.65 4.29 3dxuA1 PRO 54 HA -0.19 0.14 0.38 -0.51 4.44 4.25 3dxuA1 PRO 54 HB2 -0.11 -0.19 0.00 -0.04 2.28 1.95 3dxuA1 PRO 54 HB3 -0.21 0.03 0.00 -0.04 2.02 1.80 3dxuA1 PRO 54 HG2 -0.24 -0.04 -0.01 -0.04 2.03 1.70 3dxuA1 PRO 54 HG3 -0.43 0.05 -0.24 -0.04 2.03 1.38 3dxuA1 PRO 54 HD2 -1.84 0.05 0.11 -0.04 3.68 1.97 3dxuA1 PRO 54 HD3 -1.94 0.15 0.06 -0.04 3.65 1.89 3dxuA1 LYS 55 H -0.04 0.10 0.17 -0.55 8.42 8.10 3dxuA1 LYS 55 HA 0.04 0.19 0.38 -0.75 4.32 4.18 3dxuA1 LYS 55 HB2 0.02 0.03 0.09 -0.04 1.87 1.97 3dxuA1 LYS 55 HB3 0.01 0.04 0.14 -0.04 1.79 1.94 3dxuA1 LYS 55 HG2 -0.01 -0.08 0.11 -0.04 1.46 1.44 3dxuA1 LYS 55 HG3 0.01 0.01 -0.11 -0.04 1.46 1.33 3dxuA1 LYS 55 HD2 0.01 0.03 -0.01 -0.04 1.69 1.67 3dxuA1 LYS 55 HD3 -0.00 0.02 0.03 -0.04 1.68 1.69 3dxuA1 LYS 55 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 3dxuA1 LYS 55 HE3 0.00 0.02 0.00 -0.04 2.99 2.97 3dxuA1 GLU 56 H 0.03 -0.05 -0.34 -0.55 8.60 7.70 3dxuA1 GLU 56 HA 0.05 0.19 0.69 -0.75 4.29 4.47 3dxuA1 GLU 56 HB2 0.05 0.01 0.08 -0.04 2.09 2.20 3dxuA1 GLU 56 HB3 0.03 0.00 0.04 -0.04 1.99 2.03 3dxuA1 GLU 56 HG2 0.05 0.03 -0.04 -0.04 2.34 2.34 3dxuA1 GLU 56 HG3 0.04 -0.01 -0.00 -0.04 2.34 2.33 3dxuA1 TRP 57 H 0.23 0.52 -0.33 -0.55 7.97 7.84 3dxuA1 TRP 57 HA 0.05 0.03 0.41 -0.75 4.62 4.35 3dxuA1 TRP 57 HB2 -0.06 -0.13 -0.02 -0.04 3.23 2.98 3dxuA1 TRP 57 HB3 -0.10 0.20 0.00 -0.04 3.23 3.29 3dxuA1 TRP 57 HD1 0.27 -0.10 -0.03 -0.04 7.22 7.32 3dxuA1 TRP 57 HE1 0.30 0.39 -0.02 -0.04 10.20 10.83 3dxuA1 TRP 57 HE3 0.10 0.09 -0.30 -0.04 7.59 7.44 3dxuA1 TRP 57 HZ2 0.56 0.10 -0.13 -0.04 7.44 7.94 3dxuA1 TRP 57 HZ3 0.11 0.02 -0.11 -0.04 7.13 7.11 3dxuA1 TRP 57 HH2 -0.68 -0.06 -0.10 -0.04 7.19 6.30 3dxuA1 LYS 58 H -0.74 0.20 0.19 -0.55 8.42 7.52 3dxuA1 LYS 58 HA -0.38 0.17 0.59 -0.75 4.32 3.96 3dxuA1 LYS 58 HB2 -0.30 -0.09 -0.09 -0.04 1.87 1.36 3dxuA1 LYS 58 HB3 -0.23 0.09 0.05 -0.04 1.79 1.66 3dxuA1 LYS 58 HG2 -0.05 0.06 -0.01 -0.04 1.46 1.42 3dxuA1 LYS 58 HG3 -0.08 0.05 -0.55 -0.04 1.46 0.83 3dxuA1 LYS 58 HD2 -0.08 -0.05 -0.09 -0.04 1.69 1.44 3dxuA1 LYS 58 HD3 -0.10 0.01 -0.08 -0.04 1.68 1.46 3dxuA1 LYS 58 HE2 -0.01 0.03 0.01 -0.04 2.99 2.98 3dxuA1 LYS 58 HE3 -0.02 -0.00 -0.03 -0.04 2.99 2.90 3dxuA1 ALA 59 H -0.48 0.20 0.13 -0.55 8.40 7.71 3dxuA1 ALA 59 HA -0.54 0.13 0.52 -0.75 4.34 3.69 3dxuA1 ALA 59 HB3 -0.42 0.00 0.05 -0.04 1.41 1.00 3dxuA1 ARG 60 H -0.26 0.31 0.06 -0.55 8.46 8.03 3dxuA1 ARG 60 HA -0.18 0.06 0.50 -0.75 4.34 3.97 3dxuA1 ARG 60 HB2 -0.23 -0.13 0.17 -0.04 1.90 1.67 3dxuA1 ARG 60 HB3 -0.22 0.07 0.00 -0.04 1.80 1.61 3dxuA1 ARG 60 HG2 -0.55 -0.08 -0.19 -0.04 1.67 0.81 3dxuA1 ARG 60 HG3 -0.64 -0.03 -0.41 -0.04 1.67 0.55 3dxuA1 ARG 60 HD2 -0.41 0.43 0.03 -0.04 3.22 3.22 3dxuA1 ARG 60 HD3 -1.34 -0.08 -0.12 -0.04 3.22 1.65 3dxuA1 GLU 61 H -0.16 0.08 0.15 -0.55 8.60 8.12 3dxuA1 GLU 61 HA -0.11 0.14 0.42 -0.75 4.29 4.00 3dxuA1 GLU 61 HB2 -0.09 -0.01 0.14 -0.04 2.09 2.09 3dxuA1 GLU 61 HB3 -0.10 -0.07 0.16 -0.04 1.99 1.94 3dxuA1 GLU 61 HG2 -0.05 0.00 0.01 -0.04 2.34 2.26 3dxuA1 GLU 61 HG3 -0.05 -0.01 -0.12 -0.04 2.34 2.12 3dxuA1 THR 62 H -0.19 0.14 0.14 -0.55 8.28 7.82 3dxuA1 THR 62 HA -0.07 0.32 0.74 -0.75 4.39 4.62 3dxuA1 THR 62 HB 0.01 0.00 0.14 -0.04 4.32 4.43 3dxuA1 THR 62 HG23 -0.02 0.04 -0.13 -0.04 1.22 1.06 3dxuA1 TYR 63 H 0.16 0.24 0.08 -0.55 8.29 8.21 3dxuA1 TYR 63 HA 0.00 0.22 0.90 -0.75 4.56 4.93 3dxuA1 TYR 63 HB2 0.05 0.05 0.08 -0.04 3.06 3.20 3dxuA1 TYR 63 HB3 0.06 -0.02 0.14 -0.04 2.98 3.12 3dxuA1 TYR 63 HD2 -0.01 -0.03 -0.06 -0.04 7.15 7.01 3dxuA1 TYR 63 HE2 -0.15 0.01 -0.07 -0.04 6.85 6.60 3dxuA1 ASP 64 H 0.01 0.14 -0.30 -0.55 8.40 7.70 3dxuA1 ASP 64 HA 0.07 0.13 0.17 -0.75 4.63 4.25 3dxuA1 ASP 64 HB2 0.00 0.00 0.01 -0.04 2.71 2.69 3dxuA1 ASP 64 HB3 0.02 0.05 0.05 -0.04 2.70 2.78 3dxuA1 ASN 65 H 0.03 0.09 -0.46 -0.55 8.53 7.65 3dxuA1 ASN 65 HA 0.02 0.23 0.76 -0.75 4.76 5.02 3dxuA1 ASN 65 HB2 -0.01 0.02 -0.00 -0.04 2.88 2.85 3dxuA1 ASN 65 HB3 -0.00 0.04 0.14 -0.04 2.79 2.92 3dxuA1 ASN 65 HD21 -0.00 0.03 -0.08 -0.04 7.03 6.93 3dxuA1 ASN 65 HD22 -0.00 0.01 -0.03 -0.04 7.74 7.68 3dxuA1 ILE 66 H 0.07 0.33 -0.15 -0.55 8.25 7.96 3dxuA1 ILE 66 HA 0.05 0.18 0.52 -0.75 4.18 4.17 3dxuA1 ILE 66 HB 0.17 0.02 0.09 -0.04 1.89 2.13 3dxuA1 ILE 66 HG12 0.17 0.17 -0.00 -0.04 1.49 1.78 3dxuA1 ILE 66 HG13 0.14 -0.03 -0.30 -0.04 1.21 0.99 3dxuA1 ILE 66 HG23 0.16 -0.01 -0.07 -0.04 0.93 0.96 3dxuA1 ILE 66 HD13 0.33 0.00 -0.06 -0.04 0.88 1.11 3dxuA1 SER 67 H 0.02 0.16 -0.26 -0.55 8.46 7.83 3dxuA1 SER 67 HA -0.01 0.03 0.19 -0.75 4.49 3.95 3dxuA1 SER 67 HB2 -0.00 0.06 0.02 -0.04 3.95 3.99 3dxuA1 SER 67 HB3 -0.01 -0.02 0.03 -0.04 3.93 3.88 3dxuA1 GLU 68 H -0.01 0.15 -0.35 -0.55 8.60 7.85 3dxuA1 GLU 68 HA -0.03 0.13 0.65 -0.75 4.29 4.28 3dxuA1 GLU 68 HB2 -0.01 0.05 -0.04 -0.04 2.09 2.05 3dxuA1 GLU 68 HB3 -0.02 0.03 0.07 -0.04 1.99 2.03 3dxuA1 GLU 68 HG2 -0.01 -0.02 -0.03 -0.04 2.34 2.24 3dxuA1 GLU 68 HG3 -0.01 0.04 -0.01 -0.04 2.34 2.32 3dxuA1 ILE 69 H -0.04 0.22 -0.17 -0.55 8.25 7.72 3dxuA1 ILE 69 HA -0.03 0.04 0.53 -0.75 4.18 3.96 3dxuA1 ILE 69 HB -0.13 0.06 0.12 -0.04 1.89 1.90 3dxuA1 ILE 69 HG12 0.03 0.03 0.05 -0.04 1.49 1.55 3dxuA1 ILE 69 HG13 0.01 -0.07 0.08 -0.04 1.21 1.19 3dxuA1 ILE 69 HG23 -0.03 0.00 -0.20 -0.04 0.93 0.66 3dxuA1 ILE 69 HD13 0.16 0.01 -0.00 -0.04 0.88 1.00 3dxuA1 LEU 70 H -0.04 0.15 0.21 -0.55 8.37 8.14 3dxuA1 LEU 70 HA -0.07 0.12 0.77 -0.75 4.35 4.42 3dxuA1 LEU 70 HB2 -0.03 0.01 0.13 -0.04 1.64 1.72 3dxuA1 LEU 70 HB3 -0.03 -0.04 0.04 -0.04 1.64 1.56 3dxuA1 LEU 70 HG -0.02 0.00 -0.06 -0.04 1.64 1.51 3dxuA1 LEU 70 HD13 -0.02 -0.01 -0.07 -0.04 0.93 0.79 3dxuA1 LEU 70 HD23 -0.03 0.01 -0.32 -0.04 0.89 0.51 3dxuA1 ILE 71 H -0.10 0.79 0.26 -0.55 8.25 8.65 3dxuA1 ILE 71 HA -0.07 0.10 0.73 -0.75 4.18 4.18 3dxuA1 ILE 71 HB -0.09 0.06 0.21 -0.04 1.89 2.04 3dxuA1 ILE 71 HG12 -0.25 0.01 -0.12 -0.04 1.49 1.09 3dxuA1 ILE 71 HG13 -0.29 -0.05 -0.23 -0.04 1.21 0.59 3dxuA1 ILE 71 HG23 -0.11 -0.01 -0.17 -0.04 0.93 0.60 3dxuA1 ILE 71 HD13 -0.46 -0.00 -0.12 -0.04 0.88 0.25 3dxuA1 ALA 72 H -0.03 0.24 -0.09 -0.55 8.40 7.97 3dxuA1 ALA 72 HA -0.02 -0.01 0.34 -0.75 4.34 3.90 3dxuA1 ALA 72 HB3 -0.01 0.01 0.06 -0.04 1.41 1.42 3dxuA1 THR 73 H -0.04 0.02 -0.36 -0.55 8.28 7.35 3dxuA1 THR 73 HA -0.01 0.34 0.68 -0.75 4.39 4.65 3dxuA1 THR 73 HB -0.02 -0.03 0.11 -0.04 4.32 4.34 3dxuA1 THR 73 HG23 0.01 0.03 -0.01 -0.04 1.22 1.20 3dxuA1 PRO 74 HA -0.05 0.08 0.47 -0.51 4.44 4.43 3dxuA1 PRO 74 HB2 0.05 -0.01 -0.16 -0.04 2.28 2.12 3dxuA1 PRO 74 HB3 0.08 -0.04 -0.09 -0.04 2.02 1.92 3dxuA1 PRO 74 HG2 0.03 0.33 -0.11 -0.04 2.03 2.24 3dxuA1 PRO 74 HG3 0.01 -0.08 -0.01 -0.04 2.03 1.91 3dxuA1 PRO 74 HD2 0.01 0.40 -0.23 -0.04 3.68 3.82 3dxuA1 PRO 74 HD3 -0.01 0.15 -0.38 -0.04 3.65 3.36 3dxuA1 LEU 75 H 0.04 0.50 0.33 -0.55 8.37 8.69 3dxuA1 LEU 75 HA 0.04 0.27 0.86 -0.75 4.35 4.77 3dxuA1 LEU 75 HB2 0.06 -0.05 0.16 -0.04 1.64 1.77 3dxuA1 LEU 75 HB3 -0.02 -0.03 -0.05 -0.04 1.64 1.49 3dxuA1 LEU 75 HG -0.09 0.14 -0.08 -0.04 1.64 1.56 3dxuA1 LEU 75 HD13 -0.22 -0.02 -0.02 -0.04 0.93 0.63 3dxuA1 LEU 75 HD23 0.03 0.00 -0.20 -0.04 0.89 0.69 3dxuA1 GLN 76 H 0.04 0.81 0.30 -0.55 8.47 9.07 3dxuA1 GLN 76 HA 0.01 0.23 0.89 -0.75 4.36 4.73 3dxuA1 GLN 76 HB2 0.02 -0.05 0.00 -0.04 2.15 2.08 3dxuA1 GLN 76 HB3 -0.01 -0.06 0.16 -0.04 2.02 2.07 3dxuA1 GLN 76 HG2 -0.06 -0.05 -0.31 -0.04 2.40 1.94 3dxuA1 GLN 76 HG3 0.00 0.24 -0.20 -0.04 2.39 2.40 3dxuA1 GLN 76 HE21 0.09 -0.11 -0.02 -0.04 6.97 6.88 3dxuA1 GLN 76 HE22 0.11 0.38 0.03 -0.04 7.69 8.17 3dxuA1 GLN 77 H -0.06 0.73 0.14 -0.55 8.47 8.73 3dxuA1 GLN 77 HA 0.02 0.22 0.58 -0.75 4.36 4.43 3dxuA1 GLN 77 HB2 -0.15 0.04 0.21 -0.04 2.15 2.20 3dxuA1 GLN 77 HB3 -0.07 -0.01 -0.01 -0.04 2.02 1.89 3dxuA1 GLN 77 HG2 -0.11 -0.03 -0.16 -0.04 2.40 2.06 3dxuA1 GLN 77 HG3 -0.21 0.10 0.02 -0.04 2.39 2.26 3dxuA1 GLN 77 HE21 -0.87 0.57 0.16 -0.04 6.97 6.80 3dxuA1 GLN 77 HE22 -0.33 -0.02 -0.03 -0.04 7.69 7.26 3dxuA1 VAL 78 H -0.39 0.58 0.38 -0.55 8.24 8.27 3dxuA1 VAL 78 HA -0.19 0.16 0.73 -0.75 4.13 4.07 3dxuA1 VAL 78 HB -1.06 -0.08 0.15 -0.04 2.12 1.08 3dxuA1 VAL 78 HG13 -0.08 0.02 -0.12 -0.04 0.97 0.74 3dxuA1 VAL 78 HG23 -0.35 0.03 -0.07 -0.04 0.95 0.52 3dxuA1 ALA 79 H -0.16 0.27 0.23 -0.55 8.40 8.19 3dxuA1 ALA 79 HA 0.05 0.25 0.82 -0.75 4.34 4.70 3dxuA1 ALA 79 HB3 -0.35 0.02 0.01 -0.04 1.41 1.05 3dxuA1 SER 80 H 0.15 0.74 0.41 -0.55 8.46 9.21 3dxuA1 SER 80 HA 0.02 0.15 0.68 -0.75 4.49 4.58 3dxuA1 SER 80 HB2 0.11 -0.07 0.10 -0.04 3.95 4.05 3dxuA1 SER 80 HB3 0.07 -0.04 0.09 -0.04 3.93 4.01 3dxuA1 GLY 81 H 0.02 0.28 0.16 -0.55 8.43 8.34 3dxuA1 GLY 81 HA2 0.08 -0.03 0.32 -0.51 4.01 3.88 3dxuA1 GLY 81 HA3 0.18 0.24 1.12 -0.51 4.01 5.04 3dxuA1 ARG 82 H 0.13 0.78 0.33 -0.55 8.46 9.16 3dxuA1 ARG 82 HA -0.01 0.19 0.79 -0.75 4.34 4.56 3dxuA1 ARG 82 HB2 0.04 -0.10 0.17 -0.04 1.90 1.96 3dxuA1 ARG 82 HB3 0.03 0.06 0.07 -0.04 1.80 1.92 3dxuA1 ARG 82 HG2 0.04 0.16 0.15 -0.04 1.67 1.98 3dxuA1 ARG 82 HG3 0.05 -0.18 0.00 -0.04 1.67 1.51 3dxuA1 ARG 82 HD2 0.01 -0.04 0.02 -0.04 3.22 3.16 3dxuA1 ARG 82 HD3 0.00 0.02 0.02 -0.04 3.22 3.22 3dxuA1 ALA 83 H 0.02 0.15 0.11 -0.55 8.40 8.13 3dxuA1 ALA 83 HA -0.11 0.05 0.25 -0.75 4.34 3.77 3dxuA1 ALA 83 HB3 0.07 0.08 0.16 -0.04 1.41 1.68 3dxuA1 GLY 84 H 0.12 0.02 -0.21 -0.55 8.43 7.81 3dxuA1 GLY 84 HA2 0.28 0.18 0.69 -0.51 4.01 4.66 3dxuA1 GLY 84 HA3 0.05 -0.09 0.31 -0.51 4.01 3.77 3dxuA1 VAL 85 H 0.28 0.44 -0.35 -0.55 8.24 8.06 3dxuA1 VAL 85 HA 0.14 0.31 0.83 -0.75 4.13 4.65 3dxuA1 VAL 85 HB -0.00 -0.11 0.17 -0.04 2.12 2.13 3dxuA1 VAL 85 HG13 -0.34 0.02 -0.03 -0.04 0.97 0.57 3dxuA1 VAL 85 HG23 -0.07 -0.04 -0.20 -0.04 0.95 0.60 3dxuA1 PHE 86 H 0.06 0.51 0.28 -0.55 8.34 8.64 3dxuA1 PHE 86 HA 0.21 0.14 0.98 -0.75 4.62 5.20 3dxuA1 PHE 86 HB2 0.04 0.11 -0.10 -0.04 3.15 3.16 3dxuA1 PHE 86 HB3 0.05 0.09 -0.34 -0.04 3.06 2.81 3dxuA1 PHE 86 HD2 0.07 0.06 -0.40 -0.04 7.28 6.97 3dxuA1 PHE 86 HE2 0.11 0.04 -0.19 -0.04 7.38 7.30 3dxuA1 PHE 86 HZ -0.13 -0.01 -0.18 -0.04 7.32 6.96 3dxuA1 THR 87 H 0.28 0.46 0.39 -0.55 8.28 8.87 3dxuA1 THR 87 HA -0.06 0.36 1.02 -0.75 4.39 4.95 3dxuA1 THR 87 HB 0.01 0.07 0.06 -0.04 4.32 4.42 3dxuA1 THR 87 HG23 -0.11 -0.05 -0.09 -0.04 1.22 0.94 3dxuA1 GLN 88 H 0.00 0.53 0.30 -0.55 8.47 8.76 3dxuA1 GLN 88 HA 0.07 0.32 0.92 -0.75 4.36 4.91 3dxuA1 GLN 88 HB2 -0.04 0.03 -0.24 -0.04 2.15 1.86 3dxuA1 GLN 88 HB3 0.16 -0.03 -0.27 -0.04 2.02 1.84 3dxuA1 GLN 88 HG2 -0.04 -0.01 0.01 -0.04 2.40 2.31 3dxuA1 GLN 88 HG3 -0.16 0.01 -0.21 -0.04 2.39 1.98 3dxuA1 GLN 88 HE21 -0.14 0.12 -0.25 -0.04 6.97 6.66 3dxuA1 GLN 88 HE22 -0.03 0.01 -0.10 -0.04 7.69 7.52 3dxuA1 TYR 89 H -0.05 0.67 0.30 -0.55 8.29 8.65 3dxuA1 TYR 89 HA -0.21 0.19 0.80 -0.75 4.56 4.59 3dxuA1 TYR 89 HB2 -0.04 -0.01 0.13 -0.04 3.06 3.09 3dxuA1 TYR 89 HB3 -0.03 -0.02 -0.01 -0.04 2.98 2.87 3dxuA1 TYR 89 HD2 0.01 0.09 -0.19 -0.04 7.15 7.01 3dxuA1 TYR 89 HE2 0.02 -0.02 -0.11 -0.04 6.85 6.70 3dxuA1 HIS 90 H 0.16 0.18 0.13 -0.55 8.41 8.33 3dxuA1 HIS 90 HA -0.04 0.27 0.82 -0.75 4.63 4.92 3dxuA1 HIS 90 HB2 0.10 -0.01 0.12 -0.04 3.26 3.43 3dxuA1 HIS 90 HB3 0.08 -0.01 -0.07 -0.04 3.20 3.16 3dxuA1 HIS 90 HD2 -0.06 0.06 -0.32 -0.04 6.97 6.61 3dxuA1 HIS 90 HE1 0.06 0.04 -0.01 -0.04 7.75 7.79 3dxuA1 LYS 91 H 0.03 0.65 0.31 -0.55 8.42 8.86 3dxuA1 LYS 91 HA 0.22 0.08 0.87 -0.75 4.32 4.74 3dxuA1 LYS 91 HB2 0.02 0.01 0.02 -0.04 1.87 1.89 3dxuA1 LYS 91 HB3 -0.00 -0.02 0.19 -0.04 1.79 1.92 3dxuA1 LYS 91 HG2 0.08 0.08 -0.10 -0.04 1.46 1.48 3dxuA1 LYS 91 HG3 0.18 -0.02 0.06 -0.04 1.46 1.64 3dxuA1 LYS 91 HD2 0.17 -0.00 -0.02 -0.04 1.69 1.80 3dxuA1 LYS 91 HD3 0.04 -0.00 -0.02 -0.04 1.68 1.66 3dxuA1 LYS 91 HE2 0.11 -0.02 -0.00 -0.04 2.99 3.04 3dxuA1 LYS 91 HE3 0.08 -0.02 -0.02 -0.04 2.99 2.99 3dxuA1 LYS 92 H 0.10 0.11 0.15 -0.55 8.42 8.23 3dxuA1 LYS 92 HA 0.05 0.20 0.54 -0.75 4.32 4.36 3dxuA1 LYS 92 HB2 0.05 -0.08 0.11 -0.04 1.87 1.91 3dxuA1 LYS 92 HB3 0.03 0.09 0.02 -0.04 1.79 1.89 3dxuA1 LYS 92 HG2 0.04 0.06 -0.02 -0.04 1.46 1.50 3dxuA1 LYS 92 HG3 0.07 -0.01 0.00 -0.04 1.46 1.49 3dxuA1 LYS 92 HD2 0.04 -0.04 0.03 -0.04 1.69 1.68 3dxuA1 LYS 92 HD3 0.03 -0.00 0.01 -0.04 1.68 1.67 3dxuA1 LYS 92 HE2 0.03 -0.02 0.01 -0.04 2.99 2.96 3dxuA1 LYS 92 HE3 0.05 0.04 -0.00 -0.04 2.99 3.03 3dxuA1 LYS 93 H 0.03 0.61 0.28 -0.55 8.42 8.79 3dxuA1 LYS 93 HA 0.03 0.09 0.84 -0.75 4.32 4.53 3dxuA1 LYS 93 HB2 0.03 0.06 -0.08 -0.04 1.87 1.84 3dxuA1 LYS 93 HB3 0.03 -0.09 0.05 -0.04 1.79 1.74 3dxuA1 LYS 93 HG2 0.04 0.09 -0.23 -0.04 1.46 1.32 3dxuA1 LYS 93 HG3 0.03 -0.05 -0.17 -0.04 1.46 1.23 3dxuA1 LYS 93 HD2 0.04 0.05 -0.04 -0.04 1.69 1.69 3dxuA1 LYS 93 HD3 0.04 0.00 -0.21 -0.04 1.68 1.48 3dxuA1 LYS 93 HE2 0.04 0.01 -0.07 -0.04 2.99 2.93 3dxuA1 LYS 93 HE3 0.04 -0.04 -0.03 -0.04 2.99 2.92 3dxuA1 LYS 94 H 0.02 0.04 0.12 -0.55 8.42 8.05 3dxuA1 LYS 94 HA 0.01 0.03 0.41 -0.75 4.32 4.02 3dxuA1 LYS 94 HB2 0.02 -0.02 0.10 -0.04 1.87 1.93 3dxuA1 LYS 94 HB3 0.01 0.03 0.09 -0.04 1.79 1.88 3dxuA1 LYS 94 HG2 0.02 0.02 0.04 -0.04 1.46 1.49 3dxuA1 LYS 94 HG3 0.02 -0.01 0.08 -0.04 1.46 1.51 3dxuA1 LYS 94 HD2 0.01 -0.00 0.03 -0.04 1.69 1.69 3dxuA1 LYS 94 HD3 0.01 -0.01 0.04 -0.04 1.68 1.68 3dxuA1 LYS 94 HE2 0.01 0.01 0.01 -0.04 2.99 2.99 3dxuA1 LYS 94 HE3 0.02 0.00 0.02 -0.04 2.99 2.99 3dxuA1 ALA 95 H 0.00 0.00 0.20 -0.55 8.40 8.06 3dxuA1 ALA 95 HA -0.01 0.26 0.41 -0.75 4.34 4.25 3dxuA1 ALA 95 HB3 -0.01 -0.02 0.10 -0.04 1.41 1.44 3dxuA1 MET 96 H -0.01 0.56 0.29 -0.55 8.47 8.76 3dxuA1 MET 96 HA -0.00 0.04 0.29 -0.75 4.52 4.10 3dxuA1 MET 96 HB2 0.03 -0.15 0.13 -0.04 2.15 2.11 3dxuA1 MET 96 HB3 0.03 0.18 -0.05 -0.04 2.03 2.15 3dxuA1 MET 96 HG2 0.06 0.05 -0.03 -0.04 2.63 2.67 3dxuA1 MET 96 HG3 0.09 0.02 -0.17 -0.04 2.56 2.47 3dxuA1 MET 96 HE3 0.09 0.04 -0.13 -0.04 2.10 2.06 3dxuA1 THR 97 H -0.02 0.08 0.13 -0.55 8.28 7.93 3dxuA1 THR 97 HA -0.07 0.26 0.90 -0.75 4.39 4.72 3dxuA1 THR 97 HB -0.05 0.30 0.26 -0.04 4.32 4.78 3dxuA1 THR 97 HG23 -0.03 0.02 0.02 -0.04 1.22 1.18 3dxuA1 VAL 98 H -0.16 0.73 0.18 -0.55 8.24 8.44 3dxuA1 VAL 98 HA -0.22 0.05 0.46 -0.75 4.13 3.67 3dxuA1 VAL 98 HB -0.16 0.10 0.12 -0.04 2.12 2.14 3dxuA1 VAL 98 HG13 -0.00 -0.02 -0.18 -0.04 0.97 0.73 3dxuA1 VAL 98 HG23 -0.97 0.03 -0.06 -0.04 0.95 -0.09 3dxuA1 GLY 99 H -0.05 0.55 -0.00 -0.55 8.43 8.38 3dxuA1 GLY 99 HA2 -0.04 0.04 0.35 -0.51 4.01 3.85 3dxuA1 GLY 99 HA3 -0.03 0.07 0.30 -0.51 4.01 3.84 3dxuA1 GLU 100 H -0.01 0.10 -0.16 -0.55 8.60 7.98 3dxuA1 GLU 100 HA 0.00 0.07 0.58 -0.75 4.29 4.19 3dxuA1 GLU 100 HB2 0.01 0.04 0.12 -0.04 2.09 2.22 3dxuA1 GLU 100 HB3 0.01 0.07 0.01 -0.04 1.99 2.04 3dxuA1 GLU 100 HG2 -0.03 0.05 0.04 -0.04 2.34 2.36 3dxuA1 GLU 100 HG3 -0.03 -0.08 0.04 -0.04 2.34 2.23 3dxuA1 TYR 101 H 0.10 0.51 -0.26 -0.55 8.29 8.09 3dxuA1 TYR 101 HA -0.01 0.06 0.39 -0.75 4.56 4.24 3dxuA1 TYR 101 HB2 -0.04 0.03 -0.03 -0.04 3.06 2.98 3dxuA1 TYR 101 HB3 -0.04 0.05 0.12 -0.04 2.98 3.07 3dxuA1 TYR 101 HD2 0.20 0.01 -0.19 -0.04 7.15 7.12 3dxuA1 TYR 101 HE2 0.22 0.10 -0.30 -0.04 6.85 6.83 3dxuA1 ARG 102 H -0.01 0.62 -0.11 -0.55 8.46 8.40 3dxuA1 ARG 102 HA -0.53 0.02 0.43 -0.75 4.34 3.52 3dxuA1 ARG 102 HB2 -0.60 0.02 0.06 -0.04 1.90 1.34 3dxuA1 ARG 102 HB3 -0.25 0.07 0.14 -0.04 1.80 1.72 3dxuA1 ARG 102 HG2 -0.56 -0.01 -0.13 -0.04 1.67 0.94 3dxuA1 ARG 102 HG3 -1.60 -0.03 -0.02 -0.04 1.67 -0.02 3dxuA1 ARG 102 HD2 -0.17 0.04 -0.06 -0.04 3.22 2.99 3dxuA1 ARG 102 HD3 -0.20 -0.01 -0.06 -0.04 3.22 2.90 3dxuA1 HIS 103 H -0.01 0.46 -0.13 -0.55 8.41 8.19 3dxuA1 HIS 103 HA -0.09 0.01 0.47 -0.75 4.63 4.27 3dxuA1 HIS 103 HB2 -0.07 0.03 0.15 -0.04 3.26 3.34 3dxuA1 HIS 103 HB3 -0.06 0.09 0.13 -0.04 3.20 3.33 3dxuA1 HIS 103 HD2 -0.04 -0.02 0.01 -0.04 6.97 6.89 3dxuA1 HIS 103 HE1 -0.01 -0.02 -0.03 -0.04 7.75 7.66 3dxuA1 LEU 104 H -0.06 0.49 -0.28 -0.55 8.37 7.98 3dxuA1 LEU 104 HA -0.02 -0.04 0.37 -0.75 4.35 3.91 3dxuA1 LEU 104 HB2 -0.09 0.16 0.16 -0.04 1.64 1.83 3dxuA1 LEU 104 HB3 -0.33 0.08 0.04 -0.04 1.64 1.40 3dxuA1 LEU 104 HG -0.02 -0.02 -0.02 -0.04 1.64 1.54 3dxuA1 LEU 104 HD13 -0.28 0.00 -0.08 -0.04 0.93 0.54 3dxuA1 LEU 104 HD23 0.14 -0.02 -0.01 -0.04 0.89 0.96 3dxuA1 ALA 105 H -0.34 0.69 0.02 -0.55 8.40 8.23 3dxuA1 ALA 105 HA -0.07 0.04 0.48 -0.75 4.34 4.03 3dxuA1 ALA 105 HB3 -0.01 -0.01 0.14 -0.04 1.41 1.49 3dxuA1 ASN 106 H -0.12 0.45 -0.35 -0.55 8.53 7.96 3dxuA1 ASN 106 HA 0.01 0.04 0.58 -0.75 4.76 4.64 3dxuA1 ASN 106 HB2 -0.15 0.09 0.10 -0.04 2.88 2.88 3dxuA1 ASN 106 HB3 -0.07 -0.07 0.14 -0.04 2.79 2.75 3dxuA1 ASN 106 HD21 -0.10 -0.09 -0.01 -0.04 7.03 6.79 3dxuA1 ASN 106 HD22 -0.11 -0.02 -0.05 -0.04 7.74 7.52 3dxuA1 SER 107 H -0.03 0.37 -0.41 -0.55 8.46 7.84 3dxuA1 SER 107 HA -0.10 0.05 0.53 -0.75 4.49 4.21 3dxuA1 SER 107 HB2 -0.03 -0.13 0.16 -0.04 3.95 3.91 3dxuA1 SER 107 HB3 -0.12 0.14 0.13 -0.04 3.93 4.05 3dxuA1 LYS 108 H -0.03 0.10 0.17 -0.55 8.42 8.12 3dxuA1 LYS 108 HA -0.01 0.14 0.35 -0.75 4.32 4.05 3dxuA1 LYS 108 HB2 -0.02 -0.05 0.11 -0.04 1.87 1.87 3dxuA1 LYS 108 HB3 -0.02 0.05 0.03 -0.04 1.79 1.81 3dxuA1 LYS 108 HG2 -0.01 0.06 0.07 -0.04 1.46 1.53 3dxuA1 LYS 108 HG3 -0.02 -0.04 0.13 -0.04 1.46 1.48 3dxuA1 LYS 108 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.65 3dxuA1 LYS 108 HD3 -0.01 0.02 0.03 -0.04 1.68 1.68 3dxuA1 LYS 108 HE2 -0.01 0.01 0.02 -0.04 2.99 2.97 3dxuA1 LYS 108 HE3 -0.01 0.00 0.03 -0.04 2.99 2.98 3dxuA1 LYS 109 H -0.05 -0.00 -0.20 -0.55 8.42 7.61 3dxuA1 LYS 109 HA -0.16 0.08 0.33 -0.75 4.32 3.82 3dxuA1 LYS 109 HB2 -0.16 -0.07 0.07 -0.04 1.87 1.67 3dxuA1 LYS 109 HB3 -0.29 -0.00 0.02 -0.04 1.79 1.48 3dxuA1 LYS 109 HG2 -1.06 0.07 -0.14 -0.04 1.46 0.29 3dxuA1 LYS 109 HG3 -0.32 0.00 0.04 -0.04 1.46 1.15 3dxuA1 LYS 109 HD2 -0.14 -0.05 -0.00 -0.04 1.69 1.46 3dxuA1 LYS 109 HD3 -0.21 -0.01 -0.04 -0.04 1.68 1.38 3dxuA1 LYS 109 HE2 -0.04 -0.03 -0.02 -0.04 2.99 2.87 3dxuA1 LYS 109 HE3 -0.25 0.05 -0.04 -0.04 2.99 2.71 3dxuA1 TYR 110 H 0.07 0.13 -0.34 -0.55 8.29 7.60 3dxuA1 TYR 110 HA 0.10 0.22 0.96 -0.75 4.56 5.09 3dxuA1 TYR 110 HB2 -0.00 0.22 0.07 -0.04 3.06 3.31 3dxuA1 TYR 110 HB3 0.05 -0.08 0.13 -0.04 2.98 3.04 3dxuA1 TYR 110 HD2 -0.01 0.07 -0.05 -0.04 7.15 7.11 3dxuA1 TYR 110 HE2 -0.02 0.05 -0.10 -0.04 6.85 6.75 3dxuA1 GLN 111 H 0.10 0.24 -0.08 -0.55 8.47 8.18 3dxuA1 GLN 111 HA 0.14 0.08 0.50 -0.75 4.36 4.33 3dxuA1 GLN 111 HB2 0.03 -0.12 0.10 -0.04 2.15 2.12 3dxuA1 GLN 111 HB3 0.04 0.05 -0.13 -0.04 2.02 1.94 3dxuA1 GLN 111 HG2 0.03 0.07 0.00 -0.04 2.40 2.46 3dxuA1 GLN 111 HG3 0.01 0.07 -0.25 -0.04 2.39 2.17 3dxuA1 GLN 111 HE21 -0.01 -0.14 -0.03 -0.04 6.97 6.74 3dxuA1 GLN 111 HE22 -0.01 0.36 -0.12 -0.04 7.69 7.88 3dxuA1 THR 112 H 0.06 -0.05 0.24 -0.55 8.28 7.99 3dxuA1 THR 112 HA -0.77 0.09 0.60 -0.75 4.39 3.56 3dxuA1 THR 112 HB -0.06 -0.10 0.10 -0.04 4.32 4.22 3dxuA1 THR 112 HG23 -0.52 0.04 0.01 -0.04 1.22 0.72 3dxuA1 PRO 113 HA -0.08 0.11 0.51 -0.51 4.44 4.48 3dxuA1 PRO 113 HB2 -0.06 0.12 -0.00 -0.04 2.28 2.29 3dxuA1 PRO 113 HB3 -0.03 0.03 0.09 -0.04 2.02 2.06 3dxuA1 PRO 113 HG2 -0.53 -0.06 -0.02 -0.04 2.03 1.39 3dxuA1 PRO 113 HG3 -0.15 0.01 0.02 -0.04 2.03 1.87 3dxuA1 PRO 113 HD2 -2.03 -0.00 0.23 -0.04 3.68 1.83 3dxuA1 PRO 113 HD3 -0.96 0.25 0.18 -0.04 3.65 3.07 3dxuA1 PRO 114 HA -0.05 0.03 0.52 -0.51 4.44 4.42 3dxuA1 PRO 114 HB2 -0.01 -0.02 -0.01 -0.04 2.28 2.20 3dxuA1 PRO 114 HB3 -0.04 -0.01 0.06 -0.04 2.02 2.00 3dxuA1 PRO 114 HG2 -0.01 0.01 0.07 -0.04 2.03 2.06 3dxuA1 PRO 114 HG3 -0.02 0.04 0.09 -0.04 2.03 2.09 3dxuA1 PRO 114 HD2 -0.02 0.08 0.21 -0.04 3.68 3.91 3dxuA1 PRO 114 HD3 -0.02 0.21 0.18 -0.04 3.65 3.97 3dxuA1 HIS 115 H -0.29 0.29 0.19 -0.55 8.41 8.05 3dxuA1 HIS 115 HA -0.02 0.07 0.48 -0.75 4.63 4.41 3dxuA1 HIS 115 HB2 -0.01 -0.23 -0.06 -0.04 3.26 2.92 3dxuA1 HIS 115 HB3 -0.10 0.24 -0.26 -0.04 3.20 3.03 3dxuA1 HIS 115 HD2 0.06 -0.07 -0.31 -0.04 6.97 6.60 3dxuA1 HIS 115 HE1 -0.06 0.01 -0.07 -0.04 7.75 7.59 3dxuA1 GLN 116 H 0.10 0.10 0.11 -0.55 8.47 8.23 3dxuA1 GLN 116 HA -0.03 0.14 0.48 -0.75 4.36 4.20 3dxuA1 GLN 116 HB2 0.08 -0.08 0.18 -0.04 2.15 2.28 3dxuA1 GLN 116 HB3 0.05 -0.01 -0.05 -0.04 2.02 1.97 3dxuA1 GLN 116 HG2 0.02 0.02 0.02 -0.04 2.40 2.41 3dxuA1 GLN 116 HG3 0.04 0.01 0.02 -0.04 2.39 2.42 3dxuA1 GLN 116 HE21 0.01 0.02 -0.00 -0.04 6.97 6.95 3dxuA1 GLN 116 HE22 0.02 -0.05 -0.03 -0.04 7.69 7.60 3dxuA1 ASN 117 H 0.21 0.17 0.09 -0.55 8.53 8.46 3dxuA1 ASN 117 HA 0.06 0.24 0.56 -0.75 4.76 4.86 3dxuA1 ASN 117 HB2 0.01 -0.12 0.16 -0.04 2.88 2.89 3dxuA1 ASN 117 HB3 -0.00 0.24 -0.01 -0.04 2.79 2.97 3dxuA1 ASN 117 HD21 0.06 0.04 -0.07 -0.04 7.03 7.02 3dxuA1 ASN 117 HD22 0.03 0.13 -0.09 -0.04 7.74 7.77 3dxuA1 PHE 118 H -0.02 0.23 0.13 -0.55 8.34 8.13 3dxuA1 PHE 118 HA 0.14 0.16 0.44 -0.75 4.62 4.60 3dxuA1 PHE 118 HB2 0.15 -0.00 0.08 -0.04 3.15 3.34 3dxuA1 PHE 118 HB3 0.22 0.05 -0.02 -0.04 3.06 3.26 3dxuA1 PHE 118 HD2 0.17 -0.01 -0.05 -0.04 7.28 7.34 3dxuA1 PHE 118 HE2 0.10 0.05 -0.04 -0.04 7.38 7.45 3dxuA1 PHE 118 HZ 0.02 0.04 -0.05 -0.04 7.32 7.29 3dxuA1 GLU 119 H 0.22 0.10 -0.13 -0.55 8.60 8.25 3dxuA1 GLU 119 HA 0.26 0.12 0.36 -0.75 4.29 4.28 3dxuA1 GLU 119 HB2 0.17 0.07 0.06 -0.04 2.09 2.35 3dxuA1 GLU 119 HB3 0.14 -0.05 0.06 -0.04 1.99 2.10 3dxuA1 GLU 119 HG2 0.13 0.01 -0.22 -0.04 2.34 2.22 3dxuA1 GLU 119 HG3 0.17 0.01 -0.01 -0.04 2.34 2.48 3dxuA1 ASP 120 H 0.17 0.03 -0.27 -0.55 8.40 7.78 3dxuA1 ASP 120 HA 0.14 0.11 0.53 -0.75 4.63 4.66 3dxuA1 ASP 120 HB2 0.12 -0.04 0.14 -0.04 2.71 2.89 3dxuA1 ASP 120 HB3 0.18 0.05 0.09 -0.04 2.70 2.98 3dxuA1 LEU 121 H 0.13 0.31 -0.17 -0.55 8.37 8.10 3dxuA1 LEU 121 HA -0.04 0.13 0.55 -0.75 4.35 4.23 3dxuA1 LEU 121 HB2 -0.08 0.01 0.16 -0.04 1.64 1.68 3dxuA1 LEU 121 HB3 -0.08 0.03 -0.13 -0.04 1.64 1.41 3dxuA1 LEU 121 HG -1.25 -0.01 -0.04 -0.04 1.64 0.30 3dxuA1 LEU 121 HD13 -0.51 0.02 -0.01 -0.04 0.93 0.39 3dxuA1 LEU 121 HD23 -1.03 0.02 -0.02 -0.04 0.89 -0.17 3dxuA1 GLU 122 H 0.26 0.59 -0.02 -0.55 8.60 8.88 3dxuA1 GLU 122 HA 0.35 0.07 0.49 -0.75 4.29 4.44 3dxuA1 GLU 122 HB2 0.44 0.02 0.07 -0.04 2.09 2.57 3dxuA1 GLU 122 HB3 0.37 0.06 0.10 -0.04 1.99 2.48 3dxuA1 GLU 122 HG2 0.76 -0.02 -0.15 -0.04 2.34 2.88 3dxuA1 GLU 122 HG3 0.86 0.02 -0.01 -0.04 2.34 3.17 3dxuA1 ARG 123 H 0.25 0.45 -0.23 -0.55 8.46 8.37 3dxuA1 ARG 123 HA 0.29 0.01 0.42 -0.75 4.34 4.30 3dxuA1 ARG 123 HB2 0.19 0.01 0.11 -0.04 1.90 2.16 3dxuA1 ARG 123 HB3 0.16 0.08 0.17 -0.04 1.80 2.17 3dxuA1 ARG 123 HG2 0.14 0.02 -0.21 -0.04 1.67 1.57 3dxuA1 ARG 123 HG3 0.14 -0.03 -0.01 -0.04 1.67 1.73 3dxuA1 ARG 123 HD2 0.09 -0.00 -0.04 -0.04 3.22 3.23 3dxuA1 ARG 123 HD3 0.11 -0.04 -0.02 -0.04 3.22 3.23 3dxuA1 LYS 124 H 0.18 0.49 -0.13 -0.55 8.42 8.40 3dxuA1 LYS 124 HA 0.13 0.01 0.45 -0.75 4.32 4.16 3dxuA1 LYS 124 HB2 0.23 0.08 0.16 -0.04 1.87 2.30 3dxuA1 LYS 124 HB3 0.28 0.01 -0.00 -0.04 1.79 2.03 3dxuA1 LYS 124 HG2 0.10 -0.04 0.04 -0.04 1.46 1.52 3dxuA1 LYS 124 HG3 0.11 0.08 0.12 -0.04 1.46 1.73 3dxuA1 LYS 124 HD2 0.03 -0.09 -0.10 -0.04 1.69 1.49 3dxuA1 LYS 124 HD3 0.02 0.04 -0.02 -0.04 1.68 1.69 3dxuA1 LYS 124 HE2 0.07 -0.13 0.01 -0.04 2.99 2.90 3dxuA1 LYS 124 HE3 0.05 0.30 0.07 -0.04 2.99 3.36 3dxuA1 TYR 125 H 0.23 0.51 -0.29 -0.55 8.29 8.19 3dxuA1 TYR 125 HA -0.46 0.05 0.41 -0.75 4.56 3.81 3dxuA1 TYR 125 HB2 -0.78 0.02 0.08 -0.04 3.06 2.34 3dxuA1 TYR 125 HB3 -0.85 0.07 0.19 -0.04 2.98 2.34 3dxuA1 TYR 125 HD2 -1.93 -0.02 -0.08 -0.04 7.15 5.07 3dxuA1 TYR 125 HE2 -1.58 0.11 -0.10 -0.04 6.85 5.24 3dxuA1 TRP 126 H 0.14 0.48 -0.09 -0.55 7.97 7.95 3dxuA1 TRP 126 HA -0.17 0.11 0.23 -0.75 4.62 4.03 3dxuA1 TRP 126 HB2 0.09 0.07 0.08 -0.04 3.23 3.42 3dxuA1 TRP 126 HB3 0.06 -0.08 0.01 -0.04 3.23 3.17 3dxuA1 TRP 126 HD1 0.23 0.09 -0.02 -0.04 7.22 7.48 3dxuA1 TRP 126 HE1 0.35 -0.02 -0.04 -0.04 10.20 10.45 3dxuA1 TRP 126 HE3 0.16 0.17 0.03 -0.04 7.59 7.91 3dxuA1 TRP 126 HZ2 -0.20 0.02 -0.11 -0.04 7.44 7.10 3dxuA1 TRP 126 HZ3 0.23 0.03 -0.26 -0.04 7.13 7.09 3dxuA1 TRP 126 HH2 0.03 0.01 -0.22 -0.04 7.19 6.97 3dxuA1 LYS 127 H 0.10 0.30 -0.43 -0.55 8.42 7.83 3dxuA1 LYS 127 HA 0.12 0.05 0.77 -0.75 4.32 4.51 3dxuA1 LYS 127 HB2 0.12 -0.03 0.07 -0.04 1.87 1.99 3dxuA1 LYS 127 HB3 0.09 0.06 0.13 -0.04 1.79 2.04 3dxuA1 LYS 127 HG2 0.07 0.03 -0.21 -0.04 1.46 1.31 3dxuA1 LYS 127 HG3 0.09 -0.05 0.06 -0.04 1.46 1.52 3dxuA1 LYS 127 HD2 0.06 -0.05 -0.01 -0.04 1.69 1.65 3dxuA1 LYS 127 HD3 0.08 -0.01 -0.03 -0.04 1.68 1.68 3dxuA1 LYS 127 HE2 0.06 -0.02 -0.04 -0.04 2.99 2.95 3dxuA1 LYS 127 HE3 0.04 0.04 -0.06 -0.04 2.99 2.98 3dxuA1 ASN 128 H -0.10 0.48 -0.04 -0.55 8.53 8.32 3dxuA1 ASN 128 HA 0.22 0.13 0.81 -0.75 4.76 5.16 3dxuA1 ASN 128 HB2 0.02 0.21 0.07 -0.04 2.88 3.14 3dxuA1 ASN 128 HB3 0.04 -0.03 0.03 -0.04 2.79 2.79 3dxuA1 ASN 128 HD21 0.07 -0.08 -0.01 -0.04 7.03 6.97 3dxuA1 ASN 128 HD22 0.12 0.08 0.06 -0.04 7.74 7.96 3dxuA1 ARG 129 H -0.51 0.53 0.12 -0.55 8.46 8.04 3dxuA1 ARG 129 HA -0.61 0.02 0.31 -0.75 4.34 3.30 3dxuA1 ARG 129 HB2 -1.78 -0.05 0.13 -0.04 1.90 0.17 3dxuA1 ARG 129 HB3 -1.05 0.03 0.10 -0.04 1.80 0.83 3dxuA1 ARG 129 HG2 -0.59 -0.06 -0.12 -0.04 1.67 0.86 3dxuA1 ARG 129 HG3 -0.84 -0.01 -0.42 -0.04 1.67 0.36 3dxuA1 ARG 129 HD2 -0.49 -0.02 0.09 -0.04 3.22 2.76 3dxuA1 ARG 129 HD3 -0.40 0.05 0.04 -0.04 3.22 2.87 3dxuA1 ILE 130 H -0.60 0.09 -0.37 -0.55 8.25 6.81 3dxuA1 ILE 130 HA -0.67 0.13 0.26 -0.75 4.18 3.15 3dxuA1 ILE 130 HB -0.58 -0.00 -0.14 -0.04 1.89 1.12 3dxuA1 ILE 130 HG12 -0.85 -0.00 -0.15 -0.04 1.49 0.45 3dxuA1 ILE 130 HG13 -1.62 0.07 -0.34 -0.04 1.21 -0.72 3dxuA1 ILE 130 HG23 -1.05 0.01 -0.28 -0.04 0.93 -0.42 3dxuA1 ILE 130 HD13 -0.42 -0.02 -0.31 -0.04 0.88 0.08 3dxuA1 TYR 131 H -0.35 0.33 -0.32 -0.55 8.29 7.40 3dxuA1 TYR 131 HA -0.12 0.06 0.59 -0.75 4.56 4.34 3dxuA1 TYR 131 HB2 -0.12 0.19 0.10 -0.04 3.06 3.19 3dxuA1 TYR 131 HB3 -0.08 -0.07 0.13 -0.04 2.98 2.92 3dxuA1 TYR 131 HD2 -0.09 0.04 0.07 -0.04 7.15 7.13 3dxuA1 TYR 131 HE2 -0.05 0.06 0.04 -0.04 6.85 6.85 3dxuA1 ASN 132 H -0.20 0.46 -0.26 -0.55 8.53 7.99 3dxuA1 ASN 132 HA -0.06 0.09 0.84 -0.75 4.76 4.88 3dxuA1 ASN 132 HB2 -0.17 0.06 -0.04 -0.04 2.88 2.69 3dxuA1 ASN 132 HB3 -0.07 -0.05 0.00 -0.04 2.79 2.64 3dxuA1 ASN 132 HD21 -0.01 -0.06 -0.06 -0.04 7.03 6.85 3dxuA1 ASN 132 HD22 -0.07 0.00 0.00 -0.04 7.74 7.64 3dxuA1 SER 133 H -0.00 0.11 -0.01 -0.55 8.46 8.00 3dxuA1 SER 133 HA -0.10 0.45 0.93 -0.75 4.49 5.03 3dxuA1 SER 133 HB2 -0.00 -0.10 0.07 -0.04 3.95 3.87 3dxuA1 SER 133 HB3 -0.07 -0.05 -0.20 -0.04 3.93 3.58 3dxuA1 PRO 134 HA 0.12 0.07 0.42 -0.51 4.44 4.54 3dxuA1 PRO 134 HB2 -0.02 -0.06 -0.07 -0.04 2.28 2.09 3dxuA1 PRO 134 HB3 0.01 0.18 0.05 -0.04 2.02 2.22 3dxuA1 PRO 134 HG2 -0.15 -0.10 -0.17 -0.04 2.03 1.57 3dxuA1 PRO 134 HG3 -0.19 0.06 -0.37 -0.04 2.03 1.49 3dxuA1 PRO 134 HD2 -0.14 0.27 0.19 -0.04 3.68 3.96 3dxuA1 PRO 134 HD3 -0.15 0.18 -0.16 -0.04 3.65 3.47 3dxuA1 ILE 135 H -0.15 0.19 0.15 -0.55 8.25 7.88 3dxuA1 ILE 135 HA 0.04 0.33 0.87 -0.75 4.18 4.67 3dxuA1 ILE 135 HB -0.22 -0.05 0.05 -0.04 1.89 1.63 3dxuA1 ILE 135 HG12 -0.01 0.02 -0.18 -0.04 1.49 1.27 3dxuA1 ILE 135 HG13 -0.11 0.07 -0.27 -0.04 1.21 0.86 3dxuA1 ILE 135 HG23 0.13 -0.02 -0.29 -0.04 0.93 0.71 3dxuA1 ILE 135 HD13 -0.15 -0.01 -0.08 -0.04 0.88 0.60 3dxuA1 TYR 136 H 0.29 0.76 0.39 -0.55 8.29 9.18 3dxuA1 TYR 136 HA 0.16 0.21 0.91 -0.75 4.56 5.09 3dxuA1 TYR 136 HB2 0.00 0.05 0.18 -0.04 3.06 3.25 3dxuA1 TYR 136 HB3 -0.04 -0.03 -0.19 -0.04 2.98 2.68 3dxuA1 TYR 136 HD2 -0.21 0.03 0.00 -0.04 7.15 6.93 3dxuA1 TYR 136 HE2 -0.73 -0.00 -0.11 -0.04 6.85 5.97 3dxuA1 GLY 137 H -0.17 0.82 0.31 -0.55 8.43 8.84 3dxuA1 GLY 137 HA2 -0.23 0.16 0.82 -0.51 4.01 4.25 3dxuA1 GLY 137 HA3 -0.23 -0.06 0.38 -0.51 4.01 3.60 3dxuA1 ALA 138 H -0.46 0.32 0.12 -0.55 8.40 7.84 3dxuA1 ALA 138 HA -0.41 0.10 0.79 -0.75 4.34 4.07 3dxuA1 ALA 138 HB3 -0.72 0.02 -0.07 -0.04 1.41 0.60 3dxuA1 ASP 139 H -1.12 0.12 0.11 -0.55 8.40 6.97 3dxuA1 ASP 139 HA -0.42 -0.03 0.28 -0.75 4.63 3.71 3dxuA1 ASP 139 HB2 -0.17 0.19 -0.12 -0.04 2.71 2.57 3dxuA1 ASP 139 HB3 -0.32 -0.04 0.15 -0.04 2.70 2.45 3dxuA1 ILE 140 H -0.22 0.51 -0.01 -0.55 8.25 7.98 3dxuA1 ILE 140 HA 0.03 0.14 0.83 -0.75 4.18 4.44 3dxuA1 ILE 140 HB 0.04 -0.10 0.07 -0.04 1.89 1.86 3dxuA1 ILE 140 HG12 -0.03 0.01 -0.12 -0.04 1.49 1.31 3dxuA1 ILE 140 HG13 -0.10 0.06 -0.44 -0.04 1.21 0.69 3dxuA1 ILE 140 HG23 0.05 0.03 -0.07 -0.04 0.93 0.89 3dxuA1 ILE 140 HD13 0.14 -0.02 -0.14 -0.04 0.88 0.82 3dxuA1 SER 141 H 0.06 0.16 0.19 -0.55 8.46 8.32 3dxuA1 SER 141 HA -0.55 0.18 0.53 -0.75 4.49 3.91 3dxuA1 SER 141 HB2 -0.05 -0.04 0.20 -0.04 3.95 4.02 3dxuA1 SER 141 HB3 -0.17 -0.02 0.05 -0.04 3.93 3.75 3dxuA1 GLY 142 H -0.21 0.57 0.26 -0.55 8.43 8.51 3dxuA1 GLY 142 HA2 -0.04 -0.02 0.32 -0.51 4.01 3.75 3dxuA1 GLY 142 HA3 -0.01 0.11 0.53 -0.51 4.01 4.12 3dxuA1 SER 143 H 0.01 0.28 0.15 -0.55 8.46 8.36 3dxuA1 SER 143 HA 0.12 0.11 0.70 -0.75 4.49 4.67 3dxuA1 SER 143 HB2 0.05 0.08 -0.14 -0.04 3.95 3.90 3dxuA1 SER 143 HB3 0.04 0.07 -0.00 -0.04 3.93 4.00 3dxuA1 LEU 144 H 0.08 0.13 0.08 -0.55 8.37 8.11 3dxuA1 LEU 144 HA -0.08 0.20 0.74 -0.75 4.35 4.45 3dxuA1 LEU 144 HB2 -0.96 0.00 -0.02 -0.04 1.64 0.63 3dxuA1 LEU 144 HB3 -0.41 -0.00 0.05 -0.04 1.64 1.23 3dxuA1 LEU 144 HG -0.08 -0.01 -0.22 -0.04 1.64 1.29 3dxuA1 LEU 144 HD13 -0.01 0.00 -0.09 -0.04 0.93 0.80 3dxuA1 LEU 144 HD23 -0.00 0.02 -0.01 -0.04 0.89 0.86 3dxuA1 PHE 145 H 0.26 -0.03 -0.04 -0.55 8.34 7.98 3dxuA1 PHE 145 HA 0.04 0.15 0.61 -0.75 4.62 4.66 3dxuA1 PHE 145 HB2 -0.04 -0.12 0.05 -0.04 3.15 3.00 3dxuA1 PHE 145 HB3 -0.04 0.24 -0.07 -0.04 3.06 3.15 3dxuA1 PHE 145 HD2 0.10 0.06 0.09 -0.04 7.28 7.49 3dxuA1 PHE 145 HE2 0.36 0.06 0.01 -0.04 7.38 7.76 3dxuA1 PHE 145 HZ -0.15 0.05 0.01 -0.04 7.32 7.19 3dxuA1 ASP 146 H -0.02 0.51 0.32 -0.55 8.40 8.66 3dxuA1 ASP 146 HA -0.02 0.01 0.54 -0.75 4.63 4.41 3dxuA1 ASP 146 HB2 -0.09 -0.03 0.33 -0.04 2.71 2.88 3dxuA1 ASP 146 HB3 -0.04 0.03 0.22 -0.04 2.70 2.86 3dxuA1 GLU 147 H 0.02 0.15 0.19 -0.55 8.60 8.40 3dxuA1 GLU 147 HA 0.09 0.11 0.41 -0.75 4.29 4.14 3dxuA1 GLU 147 HB2 0.03 0.01 0.16 -0.04 2.09 2.25 3dxuA1 GLU 147 HB3 0.03 -0.06 0.04 -0.04 1.99 1.95 3dxuA1 GLU 147 HG2 0.06 0.02 -0.13 -0.04 2.34 2.25 3dxuA1 GLU 147 HG3 0.10 0.03 0.05 -0.04 2.34 2.48 3dxuA1 ASN 148 H 0.02 -0.08 -0.47 -0.55 8.53 7.45 3dxuA1 ASN 148 HA 0.05 0.21 0.60 -0.75 4.76 4.87 3dxuA1 ASN 148 HB2 -0.00 -0.05 -0.02 -0.04 2.88 2.76 3dxuA1 ASN 148 HB3 0.01 0.02 0.05 -0.04 2.79 2.82 3dxuA1 ASN 148 HD21 -0.00 0.01 -0.03 -0.04 7.03 6.97 3dxuA1 ASN 148 HD22 -0.01 -0.01 -0.02 -0.04 7.74 7.66 3dxuA1 THR 149 H 0.04 0.30 -0.21 -0.55 8.28 7.86 3dxuA1 THR 149 HA 0.02 -0.03 0.60 -0.75 4.39 4.23 3dxuA1 THR 149 HB 0.14 0.07 0.16 -0.04 4.32 4.65 3dxuA1 THR 149 HG23 0.19 -0.03 -0.10 -0.04 1.22 1.23 3dxuA1 LYS 150 H 0.12 0.10 0.19 -0.55 8.42 8.28 3dxuA1 LYS 150 HA 0.12 0.18 0.47 -0.75 4.32 4.34 3dxuA1 LYS 150 HB2 0.11 -0.04 0.06 -0.04 1.87 1.95 3dxuA1 LYS 150 HB3 0.06 -0.02 0.07 -0.04 1.79 1.87 3dxuA1 LYS 150 HG2 0.05 0.05 -0.08 -0.04 1.46 1.45 3dxuA1 LYS 150 HG3 0.06 0.08 0.09 -0.04 1.46 1.65 3dxuA1 LYS 150 HD2 0.04 -0.03 0.02 -0.04 1.69 1.68 3dxuA1 LYS 150 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 3dxuA1 LYS 150 HE2 0.04 -0.02 0.02 -0.04 2.99 2.99 3dxuA1 LYS 150 HE3 0.02 -0.03 0.01 -0.04 2.99 2.95 3dxuA1 GLN 151 H 0.35 0.09 -0.04 -0.55 8.47 8.32 3dxuA1 GLN 151 HA 0.10 0.22 1.03 -0.75 4.36 4.96 3dxuA1 GLN 151 HB2 0.42 -0.03 -0.03 -0.04 2.15 2.47 3dxuA1 GLN 151 HB3 0.02 0.26 0.03 -0.04 2.02 2.29 3dxuA1 GLN 151 HG2 0.14 0.06 -0.13 -0.04 2.40 2.43 3dxuA1 GLN 151 HG3 0.23 -0.13 -0.13 -0.04 2.39 2.32 3dxuA1 GLN 151 HE21 0.21 -0.04 -0.05 -0.04 6.97 7.05 3dxuA1 GLN 151 HE22 0.16 -0.01 -0.20 -0.04 7.69 7.60 3dxuA1 TRP 152 H -0.10 0.17 0.08 -0.55 7.97 7.57 3dxuA1 TRP 152 HA -0.58 -0.01 0.17 -0.75 4.62 3.45 3dxuA1 TRP 152 HB2 -0.75 0.12 -0.35 -0.04 3.23 2.21 3dxuA1 TRP 152 HB3 -1.00 -0.02 0.06 -0.04 3.23 2.23 3dxuA1 TRP 152 HD1 -0.98 0.00 -0.02 -0.04 7.22 6.18 3dxuA1 TRP 152 HE1 -0.63 0.01 -0.13 -0.04 10.20 9.41 3dxuA1 TRP 152 HE3 -2.14 0.00 -0.08 -0.04 7.59 5.33 3dxuA1 TRP 152 HZ2 -0.28 -0.02 -0.08 -0.04 7.44 7.02 3dxuA1 TRP 152 HZ3 -0.31 0.00 -0.13 -0.04 7.13 6.65 3dxuA1 TRP 152 HH2 -0.14 0.00 -0.14 -0.04 7.19 6.87 3dxuA1 ASN 153 H -0.16 0.13 -0.55 -0.55 8.53 7.41 3dxuA1 ASN 153 HA -1.07 0.09 0.61 -0.75 4.76 3.64 3dxuA1 ASN 153 HB2 -0.04 0.26 -0.22 -0.04 2.88 2.83 3dxuA1 ASN 153 HB3 -0.16 -0.04 0.00 -0.04 2.79 2.56 3dxuA1 ASN 153 HD21 -0.25 -0.06 -0.21 -0.04 7.03 6.47 3dxuA1 ASN 153 HD22 -0.01 0.65 0.01 -0.04 7.74 8.35 3dxuA1 LEU 154 H -1.44 0.25 0.05 -0.55 8.37 6.69 3dxuA1 LEU 154 HA -0.40 0.07 0.24 -0.75 4.35 3.51 3dxuA1 LEU 154 HB2 0.08 -0.04 -0.02 -0.04 1.64 1.61 3dxuA1 LEU 154 HB3 -0.00 0.03 -0.02 -0.04 1.64 1.60 3dxuA1 LEU 154 HG 0.22 0.05 -0.01 -0.04 1.64 1.87 3dxuA1 LEU 154 HD13 0.33 -0.01 -0.15 -0.04 0.93 1.06 3dxuA1 LEU 154 HD23 -0.12 -0.02 -0.21 -0.04 0.89 0.49 3dxuA1 GLY 155 H -0.33 0.05 -0.40 -0.55 8.43 7.21 3dxuA1 GLY 155 HA2 -0.09 0.16 0.75 -0.51 4.01 4.31 3dxuA1 GLY 155 HA3 -0.16 0.00 0.26 -0.51 4.01 3.61 3dxuA1 HIS 156 H -0.23 0.52 -0.29 -0.55 8.41 7.87 3dxuA1 HIS 156 HA -0.12 0.20 0.87 -0.75 4.63 4.83 3dxuA1 HIS 156 HB2 -0.18 0.04 0.03 -0.04 3.26 3.11 3dxuA1 HIS 156 HB3 -0.13 -0.03 0.18 -0.04 3.20 3.17 3dxuA1 HIS 156 HD2 -0.05 0.12 -0.02 -0.04 6.97 6.97 3dxuA1 HIS 156 HE1 -0.02 -0.05 -0.04 -0.04 7.75 7.60 3dxuA1 LEU 157 H -0.19 0.13 -0.24 -0.55 8.37 7.53 3dxuA1 LEU 157 HA -0.37 0.03 0.62 -0.75 4.35 3.88 3dxuA1 LEU 157 HB2 -0.29 0.08 -0.03 -0.04 1.64 1.36 3dxuA1 LEU 157 HB3 -0.48 -0.03 0.08 -0.04 1.64 1.17 3dxuA1 LEU 157 HG -0.52 0.02 -0.08 -0.04 1.64 1.02 3dxuA1 LEU 157 HD13 -0.81 0.00 -0.12 -0.04 0.93 -0.04 3dxuA1 LEU 157 HD23 -1.28 -0.02 -0.18 -0.04 0.89 -0.63 3dxuA1 GLY 158 H -0.20 0.02 0.14 -0.55 8.43 7.85 3dxuA1 GLY 158 HA2 -0.07 0.12 0.64 -0.51 4.01 4.19 3dxuA1 GLY 158 HA3 -0.07 -0.00 0.33 -0.51 4.01 3.75 3dxuA1 THR 159 H -0.02 0.08 0.17 -0.55 8.28 7.95 3dxuA1 THR 159 HA -0.02 0.26 0.47 -0.75 4.39 4.35 3dxuA1 THR 159 HB 0.03 -0.11 0.18 -0.04 4.32 4.38 3dxuA1 THR 159 HG23 -0.00 0.09 0.12 -0.04 1.22 1.38 3dxuA1 ILE 160 H 0.01 0.22 0.14 -0.55 8.25 8.08 3dxuA1 ILE 160 HA -0.05 0.07 0.46 -0.75 4.18 3.91 3dxuA1 ILE 160 HB 0.00 0.01 0.02 -0.04 1.89 1.88 3dxuA1 ILE 160 HG12 -0.44 0.01 -0.24 -0.04 1.49 0.78 3dxuA1 ILE 160 HG13 -0.13 -0.02 -0.06 -0.04 1.21 0.96 3dxuA1 ILE 160 HG23 -0.53 0.02 -0.11 -0.04 0.93 0.27 3dxuA1 ILE 160 HD13 -0.19 0.02 -0.26 -0.04 0.88 0.40 3dxuA1 GLN 161 H 0.13 0.04 -0.16 -0.55 8.47 7.93 3dxuA1 GLN 161 HA 0.15 0.14 0.37 -0.75 4.36 4.26 3dxuA1 GLN 161 HB2 0.06 -0.09 0.03 -0.04 2.15 2.11 3dxuA1 GLN 161 HB3 0.03 0.15 -0.05 -0.04 2.02 2.11 3dxuA1 GLN 161 HG2 0.03 0.26 -0.27 -0.04 2.40 2.37 3dxuA1 GLN 161 HG3 0.01 0.03 -0.10 -0.04 2.39 2.29 3dxuA1 GLN 161 HE21 0.21 -0.01 -0.29 -0.04 6.97 6.84 3dxuA1 GLN 161 HE22 0.19 0.13 -0.09 -0.04 7.69 7.87 3dxuA1 ASP 162 H 0.05 0.02 -0.22 -0.55 8.40 7.70 3dxuA1 ASP 162 HA 0.03 0.13 0.58 -0.75 4.63 4.62 3dxuA1 ASP 162 HB2 0.01 -0.00 0.07 -0.04 2.71 2.75 3dxuA1 ASP 162 HB3 0.01 0.04 0.02 -0.04 2.70 2.73 3dxuA1 LEU 163 H 0.06 0.32 -0.33 -0.55 8.37 7.87 3dxuA1 LEU 163 HA 0.06 0.05 0.44 -0.75 4.35 4.15 3dxuA1 LEU 163 HB2 0.04 0.06 0.00 -0.04 1.64 1.70 3dxuA1 LEU 163 HB3 0.07 0.05 0.09 -0.04 1.64 1.81 3dxuA1 LEU 163 HG 0.09 -0.04 -0.42 -0.04 1.64 1.22 3dxuA1 LEU 163 HD13 0.29 0.02 -0.48 -0.04 0.93 0.72 3dxuA1 LEU 163 HD23 0.08 -0.03 -0.17 -0.04 0.89 0.74 3dxuA1 LEU 164 H 0.20 0.59 -0.05 -0.55 8.37 8.56 3dxuA1 LEU 164 HA 0.23 0.01 0.41 -0.75 4.35 4.25 3dxuA1 LEU 164 HB2 0.40 0.12 0.13 -0.04 1.64 2.26 3dxuA1 LEU 164 HB3 0.15 0.10 0.07 -0.04 1.64 1.91 3dxuA1 LEU 164 HG 0.33 -0.03 -0.08 -0.04 1.64 1.82 3dxuA1 LEU 164 HD13 0.05 -0.00 -0.19 -0.04 0.93 0.74 3dxuA1 LEU 164 HD23 0.34 -0.01 -0.02 -0.04 0.89 1.17 3dxuA1 GLU 165 H 0.08 0.51 -0.18 -0.55 8.60 8.46 3dxuA1 GLU 165 HA 0.03 0.11 0.49 -0.75 4.29 4.17 3dxuA1 GLU 165 HB2 0.02 0.03 0.15 -0.04 2.09 2.25 3dxuA1 GLU 165 HB3 0.03 0.02 0.15 -0.04 1.99 2.15 3dxuA1 GLU 165 HG2 0.02 0.01 -0.39 -0.04 2.34 1.94 3dxuA1 GLU 165 HG3 0.01 -0.04 -0.31 -0.04 2.34 1.96 3dxuA1 LYS 166 H 0.05 0.50 -0.23 -0.55 8.42 8.19 3dxuA1 LYS 166 HA 0.02 0.02 0.41 -0.75 4.32 4.02 3dxuA1 LYS 166 HB2 0.03 0.00 0.13 -0.04 1.87 1.99 3dxuA1 LYS 166 HB3 0.05 0.07 0.18 -0.04 1.79 2.04 3dxuA1 LYS 166 HG2 0.03 0.01 -0.17 -0.04 1.46 1.29 3dxuA1 LYS 166 HG3 0.02 -0.01 0.07 -0.04 1.46 1.49 3dxuA1 LYS 166 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.64 3dxuA1 LYS 166 HD3 0.02 -0.05 -0.02 -0.04 1.68 1.60 3dxuA1 LYS 166 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 3dxuA1 LYS 166 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 3dxuA1 GLU 167 H 0.07 0.50 -0.14 -0.55 8.60 8.48 3dxuA1 GLU 167 HA 0.04 0.09 0.68 -0.75 4.29 4.34 3dxuA1 GLU 167 HB2 0.10 0.05 0.08 -0.04 2.09 2.27 3dxuA1 GLU 167 HB3 0.05 -0.03 0.05 -0.04 1.99 2.02 3dxuA1 GLU 167 HG2 0.10 0.17 -0.01 -0.04 2.34 2.55 3dxuA1 GLU 167 HG3 0.12 -0.09 -0.05 -0.04 2.34 2.28 3dxuA1 CYS 168 H 0.05 0.44 -0.02 -0.55 8.50 8.43 3dxuA1 CYS 168 HA 0.01 0.15 0.74 -0.75 4.58 4.73 3dxuA1 CYS 168 HB2 0.04 0.15 0.06 -0.04 2.97 3.18 3dxuA1 CYS 168 HB3 0.01 -0.03 0.02 -0.04 2.97 2.93 3dxuA1 GLY 169 H 0.02 0.43 -0.01 -0.55 8.43 8.33 3dxuA1 GLY 169 HA2 0.01 0.09 0.31 -0.51 4.01 3.91 3dxuA1 GLY 169 HA3 0.01 0.01 0.31 -0.51 4.01 3.83 3dxuA1 VAL 170 H 0.01 0.13 -0.16 -0.55 8.24 7.67 3dxuA1 VAL 170 HA -0.01 0.15 0.91 -0.75 4.13 4.43 3dxuA1 VAL 170 HB -0.01 0.10 -0.14 -0.04 2.12 2.03 3dxuA1 VAL 170 HG13 -0.01 -0.03 -0.17 -0.04 0.97 0.73 3dxuA1 VAL 170 HG23 -0.03 0.03 -0.10 -0.04 0.95 0.80 3dxuA1 VAL 171 H -0.01 0.16 0.09 -0.55 8.24 7.93 3dxuA1 VAL 171 HA -0.00 0.07 0.70 -0.75 4.13 4.15 3dxuA1 VAL 171 HB -0.01 -0.01 0.08 -0.04 2.12 2.15 3dxuA1 VAL 171 HG13 -0.00 -0.01 -0.12 -0.04 0.97 0.80 3dxuA1 VAL 171 HG23 -0.00 0.01 -0.05 -0.04 0.95 0.87 3dxuA1 ILE 172 H -0.02 0.22 0.14 -0.55 8.25 8.05 3dxuA1 ILE 172 HA -0.05 0.18 0.90 -0.75 4.18 4.45 3dxuA1 ILE 172 HB -0.15 0.02 0.01 -0.04 1.89 1.73 3dxuA1 ILE 172 HG12 -0.06 0.05 -0.05 -0.04 1.49 1.39 3dxuA1 ILE 172 HG13 -0.07 -0.03 -0.05 -0.04 1.21 1.02 3dxuA1 ILE 172 HG23 -0.11 0.01 -0.27 -0.04 0.93 0.52 3dxuA1 ILE 172 HD13 -0.34 -0.01 -0.11 -0.04 0.88 0.39 3dxuA1 GLU 173 H -0.03 0.10 0.11 -0.55 8.60 8.23 3dxuA1 GLU 173 HA 0.01 0.08 0.49 -0.75 4.29 4.11 3dxuA1 GLU 173 HB2 0.04 -0.03 0.11 -0.04 2.09 2.17 3dxuA1 GLU 173 HB3 0.02 0.03 0.11 -0.04 1.99 2.10 3dxuA1 GLU 173 HG2 0.04 -0.00 -0.42 -0.04 2.34 1.91 3dxuA1 GLU 173 HG3 0.07 0.02 -0.06 -0.04 2.34 2.33 3dxuA1 GLY 174 H 0.04 0.08 0.09 -0.55 8.43 8.10 3dxuA1 GLY 174 HA2 0.08 -0.03 0.32 -0.51 4.01 3.87 3dxuA1 GLY 174 HA3 0.06 0.19 0.70 -0.51 4.01 4.45 3dxuA1 VAL 175 H 0.08 0.23 0.21 -0.55 8.24 8.21 3dxuA1 VAL 175 HA 0.06 0.05 0.45 -0.75 4.13 3.93 3dxuA1 VAL 175 HB 0.03 0.10 0.21 -0.04 2.12 2.42 3dxuA1 VAL 175 HG13 0.03 -0.01 -0.10 -0.04 0.97 0.85 3dxuA1 VAL 175 HG23 0.02 0.00 0.02 -0.04 0.95 0.94 3dxuA1 ASN 176 H 0.04 0.13 0.18 -0.55 8.53 8.33 3dxuA1 ASN 176 HA 0.08 0.24 0.75 -0.75 4.76 5.08 3dxuA1 ASN 176 HB2 0.10 0.07 0.19 -0.04 2.88 3.19 3dxuA1 ASN 176 HB3 0.10 -0.05 0.02 -0.04 2.79 2.82 3dxuA1 ASN 176 HD21 -0.00 0.25 0.04 -0.04 7.03 7.27 3dxuA1 ASN 176 HD22 0.04 -0.03 0.02 -0.04 7.74 7.73 3dxuA1 THR 177 H 0.03 0.28 0.22 -0.55 8.28 8.26 3dxuA1 THR 177 HA -0.04 0.20 0.82 -0.75 4.39 4.61 3dxuA1 THR 177 HB -0.12 0.08 0.08 -0.04 4.32 4.31 3dxuA1 THR 177 HG23 -0.03 -0.02 -0.21 -0.04 1.22 0.92 3dxuA1 PRO 178 HA 0.08 0.18 0.62 -0.51 4.44 4.81 3dxuA1 PRO 178 HB2 0.07 0.20 0.05 -0.04 2.28 2.55 3dxuA1 PRO 178 HB3 0.10 -0.03 -0.01 -0.04 2.02 2.04 3dxuA1 PRO 178 HG2 0.01 -0.07 -0.06 -0.04 2.03 1.87 3dxuA1 PRO 178 HG3 -0.02 0.18 -0.29 -0.04 2.03 1.86 3dxuA1 PRO 178 HD2 -0.07 0.05 0.16 -0.04 3.68 3.78 3dxuA1 PRO 178 HD3 -0.05 0.18 0.28 -0.04 3.65 4.02 3dxuA1 TYR 179 H 0.25 0.56 0.47 -0.55 8.29 9.02 3dxuA1 TYR 179 HA -0.04 0.25 0.80 -0.75 4.56 4.82 3dxuA1 TYR 179 HB2 0.11 -0.02 0.09 -0.04 3.06 3.20 3dxuA1 TYR 179 HB3 -0.34 -0.08 -0.02 -0.04 2.98 2.50 3dxuA1 TYR 179 HD2 -0.01 -0.05 -0.41 -0.04 7.15 6.64 3dxuA1 TYR 179 HE2 0.02 -0.02 0.02 -0.04 6.85 6.83 3dxuA1 LEU 180 H -0.05 0.79 0.26 -0.55 8.37 8.82 3dxuA1 LEU 180 HA -0.01 0.25 1.13 -0.75 4.35 4.97 3dxuA1 LEU 180 HB2 -0.02 0.00 0.03 -0.04 1.64 1.60 3dxuA1 LEU 180 HB3 -0.41 -0.01 -0.01 -0.04 1.64 1.17 3dxuA1 LEU 180 HG 0.01 0.12 -0.39 -0.04 1.64 1.34 3dxuA1 LEU 180 HD13 0.13 -0.01 -0.22 -0.04 0.93 0.78 3dxuA1 LEU 180 HD23 0.02 -0.05 -0.14 -0.04 0.89 0.68 3dxuA1 TYR 181 H -0.10 0.71 0.33 -0.55 8.29 8.68 3dxuA1 TYR 181 HA -0.14 0.36 0.99 -0.75 4.56 5.02 3dxuA1 TYR 181 HB2 -0.03 -0.09 0.06 -0.04 3.06 2.95 3dxuA1 TYR 181 HB3 0.11 0.06 -0.12 -0.04 2.98 2.98 3dxuA1 TYR 181 HD2 0.05 0.07 -0.21 -0.04 7.15 7.03 3dxuA1 TYR 181 HE2 0.10 0.06 -0.11 -0.04 6.85 6.87 3dxuA1 PHE 182 H -0.02 0.69 0.29 -0.55 8.34 8.75 3dxuA1 PHE 182 HA -0.10 0.31 1.10 -0.75 4.62 5.18 3dxuA1 PHE 182 HB2 -0.51 -0.07 0.22 -0.04 3.15 2.75 3dxuA1 PHE 182 HB3 -0.19 0.06 0.12 -0.04 3.06 3.00 3dxuA1 PHE 182 HD2 -0.07 0.08 -0.04 -0.04 7.28 7.21 3dxuA1 PHE 182 HE2 -0.00 -0.01 -0.12 -0.04 7.38 7.21 3dxuA1 PHE 182 HZ -0.00 -0.03 -0.10 -0.04 7.32 7.15 3dxuA1 GLY 183 H 0.03 0.44 0.24 -0.55 8.43 8.59 3dxuA1 GLY 183 HA2 0.32 0.17 0.95 -0.51 4.01 4.94 3dxuA1 GLY 183 HA3 0.20 0.03 0.28 -0.51 4.01 4.01 3dxuA1 MET 184 H 0.23 0.26 0.15 -0.55 8.47 8.56 3dxuA1 MET 184 HA 0.28 -0.02 0.11 -0.75 4.52 4.14 3dxuA1 MET 184 HB2 0.15 0.06 0.16 -0.04 2.15 2.48 3dxuA1 MET 184 HB3 0.12 0.01 -0.10 -0.04 2.03 2.01 3dxuA1 MET 184 HG2 0.13 0.04 -0.01 -0.04 2.63 2.75 3dxuA1 MET 184 HG3 0.11 0.26 -0.24 -0.04 2.56 2.66 3dxuA1 MET 184 HE3 -0.49 0.04 -0.03 -0.04 2.10 1.58 3dxuA1 TRP 185 H 0.39 0.09 0.06 -0.55 7.97 7.97 3dxuA1 TRP 185 HA 0.12 0.09 0.21 -0.75 4.62 4.28 3dxuA1 TRP 185 HB2 0.09 -0.04 0.07 -0.04 3.23 3.31 3dxuA1 TRP 185 HB3 0.09 0.30 0.03 -0.04 3.23 3.61 3dxuA1 TRP 185 HD1 0.04 0.18 -0.24 -0.04 7.22 7.16 3dxuA1 TRP 185 HE1 -0.02 -0.01 -0.08 -0.04 10.20 10.05 3dxuA1 TRP 185 HE3 0.08 0.06 0.13 -0.04 7.59 7.82 3dxuA1 TRP 185 HZ2 -0.07 -0.03 -0.16 -0.04 7.44 7.15 3dxuA1 TRP 185 HZ3 -0.03 -0.08 -0.06 -0.04 7.13 6.92 3dxuA1 TRP 185 HH2 -0.12 0.11 0.02 -0.04 7.19 7.16 3dxuA1 LYS 186 H -0.16 0.35 0.21 -0.55 8.42 8.28 3dxuA1 LYS 186 HA -0.48 -0.03 0.33 -0.75 4.32 3.39 3dxuA1 LYS 186 HB2 -0.60 0.25 -0.11 -0.04 1.87 1.37 3dxuA1 LYS 186 HB3 -0.44 0.04 0.06 -0.04 1.79 1.41 3dxuA1 LYS 186 HG2 -1.01 -0.04 0.04 -0.04 1.46 0.41 3dxuA1 LYS 186 HG3 -2.51 -0.07 -0.10 -0.04 1.46 -1.26 3dxuA1 LYS 186 HD2 -0.62 0.05 -0.15 -0.04 1.69 0.94 3dxuA1 LYS 186 HD3 -0.50 0.08 -0.06 -0.04 1.68 1.17 3dxuA1 LYS 186 HE2 -0.45 -0.06 -0.25 -0.04 2.99 2.19 3dxuA1 LYS 186 HE3 -0.33 -0.04 -0.15 -0.04 2.99 2.43 3dxuA1 THR 187 H -0.03 0.35 -0.54 -0.55 8.28 7.51 3dxuA1 THR 187 HA -0.24 0.06 0.39 -0.75 4.39 3.85 3dxuA1 THR 187 HB 0.08 0.19 0.19 -0.04 4.32 4.73 3dxuA1 THR 187 HG23 -0.09 -0.03 -0.18 -0.04 1.22 0.89 3dxuA1 THR 188 H -0.58 0.17 0.14 -0.55 8.28 7.46 3dxuA1 THR 188 HA -0.12 0.24 0.95 -0.75 4.39 4.71 3dxuA1 THR 188 HB -0.15 -0.04 0.00 -0.04 4.32 4.10 3dxuA1 THR 188 HG23 0.03 -0.02 -0.29 -0.04 1.22 0.90 3dxuA1 PHE 189 H 0.07 0.69 0.22 -0.55 8.34 8.77 3dxuA1 PHE 189 HA -0.08 0.12 0.80 -0.75 4.62 4.71 3dxuA1 PHE 189 HB2 -0.24 -0.09 0.03 -0.04 3.15 2.81 3dxuA1 PHE 189 HB3 -0.08 0.08 -0.06 -0.04 3.06 2.97 3dxuA1 PHE 189 HD2 -0.18 0.07 -0.24 -0.04 7.28 6.88 3dxuA1 PHE 189 HE2 -0.17 -0.04 -0.26 -0.04 7.38 6.87 3dxuA1 PHE 189 HZ 0.01 -0.06 -0.26 -0.04 7.32 6.97 3dxuA1 ALA 190 H 0.00 0.18 -0.03 -0.55 8.40 8.00 3dxuA1 ALA 190 HA -0.06 0.04 0.28 -0.75 4.34 3.86 3dxuA1 ALA 190 HB3 -0.01 0.01 -0.29 -0.04 1.41 1.08 3dxuA1 TRP 191 H 0.16 0.52 0.27 -0.55 7.97 8.38 3dxuA1 TRP 191 HA 0.06 0.26 0.37 -0.75 4.62 4.55 3dxuA1 TRP 191 HB2 -0.08 0.01 0.12 -0.04 3.23 3.24 3dxuA1 TRP 191 HB3 -0.08 -0.07 -0.11 -0.04 3.23 2.93 3dxuA1 TRP 191 HD1 -0.03 -0.04 0.03 -0.04 7.22 7.14 3dxuA1 TRP 191 HE1 -0.10 0.35 0.10 -0.04 10.20 10.51 3dxuA1 TRP 191 HE3 0.09 -0.04 -0.32 -0.04 7.59 7.27 3dxuA1 TRP 191 HZ2 -0.21 -0.00 -0.15 -0.04 7.44 7.04 3dxuA1 TRP 191 HZ3 0.18 0.15 -0.39 -0.04 7.13 7.03 3dxuA1 TRP 191 HH2 0.17 -0.05 -0.38 -0.04 7.19 6.89 3dxuA1 HIS 192 H 0.13 0.35 0.38 -0.55 8.41 8.71 3dxuA1 HIS 192 HA 0.23 -0.03 0.57 -0.75 4.63 4.66 3dxuA1 HIS 192 HB2 0.02 0.04 0.03 -0.04 3.26 3.31 3dxuA1 HIS 192 HB3 0.03 0.09 -0.42 -0.04 3.20 2.86 3dxuA1 HIS 192 HD2 -0.00 0.07 -0.56 -0.04 6.97 6.44 3dxuA1 HIS 192 HE1 -0.03 -0.08 -0.17 -0.04 7.75 7.43 3dxuA1 THR 193 H -0.09 0.12 0.08 -0.55 8.28 7.83 3dxuA1 THR 193 HA -0.21 0.30 0.65 -0.75 4.39 4.37 3dxuA1 THR 193 HB -0.11 -0.10 0.06 -0.04 4.32 4.13 3dxuA1 THR 193 HG23 -1.05 0.02 -0.35 -0.04 1.22 -0.21 3dxuA1 GLU 194 H 0.06 0.17 -0.00 -0.55 8.60 8.28 3dxuA1 GLU 194 HA 0.20 0.12 0.30 -0.75 4.29 4.16 3dxuA1 GLU 194 HB2 0.01 0.03 -0.09 -0.04 2.09 1.99 3dxuA1 GLU 194 HB3 0.05 -0.06 0.01 -0.04 1.99 1.94 3dxuA1 GLU 194 HG2 0.12 0.01 -0.08 -0.04 2.34 2.34 3dxuA1 GLU 194 HG3 0.02 0.03 -0.47 -0.04 2.34 1.88 3dxuA1 ASP 195 H 0.08 0.11 0.11 -0.55 8.40 8.16 3dxuA1 ASP 195 HA 0.10 0.11 0.53 -0.75 4.63 4.62 3dxuA1 ASP 195 HB2 0.04 -0.05 0.08 -0.04 2.71 2.73 3dxuA1 ASP 195 HB3 0.09 0.00 0.01 -0.04 2.70 2.76 3dxuA1 MET 196 H 0.09 0.20 0.15 -0.55 8.47 8.36 3dxuA1 MET 196 HA 0.12 0.14 0.29 -0.75 4.52 4.31 3dxuA1 MET 196 HB2 0.09 0.07 -0.20 -0.04 2.15 2.06 3dxuA1 MET 196 HB3 0.50 0.02 0.15 -0.04 2.03 2.66 3dxuA1 MET 196 HG2 0.06 -0.11 -0.15 -0.04 2.63 2.39 3dxuA1 MET 196 HG3 0.15 -0.05 -0.08 -0.04 2.56 2.53 3dxuA1 MET 196 HE3 0.10 0.08 -0.24 -0.04 2.10 2.00 3dxuA1 ASP 197 H 0.13 0.39 -0.55 -0.55 8.40 7.81 3dxuA1 ASP 197 HA 0.10 -0.01 0.19 -0.75 4.63 4.16 3dxuA1 ASP 197 HB2 0.21 0.17 -0.18 -0.04 2.71 2.87 3dxuA1 ASP 197 HB3 0.18 -0.16 0.15 -0.04 2.70 2.82 3dxuA1 LEU 198 H 0.04 0.39 -0.46 -0.55 8.37 7.79 3dxuA1 LEU 198 HA -0.62 0.01 0.49 -0.75 4.35 3.47 3dxuA1 LEU 198 HB2 -0.20 -0.03 0.01 -0.04 1.64 1.37 3dxuA1 LEU 198 HB3 -0.42 0.11 0.12 -0.04 1.64 1.41 3dxuA1 LEU 198 HG -0.48 0.10 -0.10 -0.04 1.64 1.11 3dxuA1 LEU 198 HD13 -0.45 -0.02 -0.10 -0.04 0.93 0.32 3dxuA1 LEU 198 HD23 -1.72 -0.04 -0.12 -0.04 0.89 -1.04 3dxuA1 TYR 199 H -0.25 0.24 0.29 -0.55 8.29 8.02 3dxuA1 TYR 199 HA -0.38 0.22 0.73 -0.75 4.56 4.38 3dxuA1 TYR 199 HB2 -1.97 -0.11 0.00 -0.04 3.06 0.94 3dxuA1 TYR 199 HB3 -1.12 0.16 0.11 -0.04 2.98 2.08 3dxuA1 TYR 199 HD2 -0.56 0.10 0.06 -0.04 7.15 6.71 3dxuA1 TYR 199 HE2 0.12 -0.12 -0.01 -0.04 6.85 6.80 3dxuA1 SER 200 H -0.16 0.45 0.26 -0.55 8.46 8.46 3dxuA1 SER 200 HA 0.03 0.17 0.62 -0.75 4.49 4.56 3dxuA1 SER 200 HB2 0.10 0.01 -0.03 -0.04 3.95 3.99 3dxuA1 SER 200 HB3 0.06 -0.00 -0.03 -0.04 3.93 3.92 3dxuA1 ILE 201 H 0.21 0.59 0.33 -0.55 8.25 8.83 3dxuA1 ILE 201 HA 0.16 0.34 1.04 -0.75 4.18 4.96 3dxuA1 ILE 201 HB 0.28 -0.00 -0.04 -0.04 1.89 2.09 3dxuA1 ILE 201 HG12 0.37 -0.05 -0.22 -0.04 1.49 1.54 3dxuA1 ILE 201 HG13 0.37 0.11 -0.01 -0.04 1.21 1.65 3dxuA1 ILE 201 HG23 0.04 -0.02 -0.04 -0.04 0.93 0.86 3dxuA1 ILE 201 HD13 -0.10 -0.02 -0.12 -0.04 0.88 0.61 3dxuA1 ASN 202 H 0.19 0.73 0.37 -0.55 8.53 9.27 3dxuA1 ASN 202 HA 0.20 0.28 1.11 -0.75 4.76 5.60 3dxuA1 ASN 202 HB2 0.24 -0.01 -0.18 -0.04 2.88 2.89 3dxuA1 ASN 202 HB3 0.18 -0.03 0.11 -0.04 2.79 3.01 3dxuA1 ASN 202 HD21 -0.20 -0.02 -0.21 -0.04 7.03 6.55 3dxuA1 ASN 202 HD22 -0.03 -0.00 -0.19 -0.04 7.74 7.48 3dxuA1 TYR 203 H 0.21 0.73 0.42 -0.55 8.29 9.10 3dxuA1 TYR 203 HA -0.31 0.29 1.03 -0.75 4.56 4.82 3dxuA1 TYR 203 HB2 -0.34 0.01 -0.02 -0.04 3.06 2.67 3dxuA1 TYR 203 HB3 -0.07 -0.08 0.14 -0.04 2.98 2.92 3dxuA1 TYR 203 HD2 -1.69 -0.05 -0.24 -0.04 7.15 5.13 3dxuA1 TYR 203 HE2 -0.14 0.08 -0.23 -0.04 6.85 6.52 3dxuA1 LEU 204 H -0.67 0.57 0.19 -0.55 8.37 7.92 3dxuA1 LEU 204 HA -0.31 0.11 0.89 -0.75 4.35 4.28 3dxuA1 LEU 204 HB2 -0.19 0.03 -0.08 -0.04 1.64 1.35 3dxuA1 LEU 204 HB3 -0.34 0.01 0.03 -0.04 1.64 1.31 3dxuA1 LEU 204 HG -0.23 -0.09 -0.34 -0.04 1.64 0.94 3dxuA1 LEU 204 HD13 -0.17 0.07 -0.19 -0.04 0.93 0.60 3dxuA1 LEU 204 HD23 -0.14 0.01 -0.46 -0.04 0.89 0.26 3dxuA1 HIS 205 H -0.22 0.53 0.40 -0.55 8.41 8.57 3dxuA1 HIS 205 HA -0.24 0.00 0.24 -0.75 4.63 3.88 3dxuA1 HIS 205 HB2 -0.23 0.12 0.08 -0.04 3.26 3.19 3dxuA1 HIS 205 HB3 -0.50 -0.05 -0.07 -0.04 3.20 2.53 3dxuA1 HIS 205 HD2 -0.01 0.05 -0.25 -0.04 6.97 6.72 3dxuA1 HIS 205 HE1 -1.09 -0.02 -0.25 -0.04 7.75 6.35 3dxuA1 LEU 206 H -0.24 0.38 0.14 -0.55 8.37 8.11 3dxuA1 LEU 206 HA -0.22 0.12 0.75 -0.75 4.35 4.25 3dxuA1 LEU 206 HB2 -0.21 -0.01 0.09 -0.04 1.64 1.47 3dxuA1 LEU 206 HB3 -0.81 0.05 -0.42 -0.04 1.64 0.43 3dxuA1 LEU 206 HG -0.11 -0.00 -0.26 -0.04 1.64 1.23 3dxuA1 LEU 206 HD13 0.16 -0.00 -0.08 -0.04 0.93 0.96 3dxuA1 LEU 206 HD23 -0.17 -0.01 -0.09 -0.04 0.89 0.57 3dxuA1 GLY 207 H -0.05 0.12 0.17 -0.55 8.43 8.11 3dxuA1 GLY 207 HA2 0.06 -0.01 0.32 -0.51 4.01 3.87 3dxuA1 GLY 207 HA3 -0.05 0.23 0.59 -0.51 4.01 4.27 3dxuA1 GLU 208 H 0.02 0.64 0.15 -0.55 8.60 8.87 3dxuA1 GLU 208 HA 0.03 0.05 0.28 -0.75 4.29 3.89 3dxuA1 GLU 208 HB2 0.10 0.03 -0.34 -0.04 2.09 1.84 3dxuA1 GLU 208 HB3 0.13 0.01 -0.10 -0.04 1.99 1.98 3dxuA1 GLU 208 HG2 0.15 0.03 -0.04 -0.04 2.34 2.44 3dxuA1 GLU 208 HG3 0.14 0.03 -0.12 -0.04 2.34 2.35 3dxuA1 PRO 209 HA -0.25 0.18 0.56 -0.51 4.44 4.42 3dxuA1 PRO 209 HB2 -1.59 -0.05 -0.10 -0.04 2.28 0.49 3dxuA1 PRO 209 HB3 -0.53 0.11 -0.05 -0.04 2.02 1.52 3dxuA1 PRO 209 HG2 -0.19 -0.00 0.01 -0.04 2.03 1.81 3dxuA1 PRO 209 HG3 -0.05 0.03 0.04 -0.04 2.03 2.00 3dxuA1 PRO 209 HD2 -0.01 0.07 0.12 -0.04 3.68 3.82 3dxuA1 PRO 209 HD3 0.02 0.12 0.16 -0.04 3.65 3.91 3dxuA1 LYS 210 H -0.27 0.71 0.29 -0.55 8.42 8.59 3dxuA1 LYS 210 HA -0.30 0.20 0.82 -0.75 4.32 4.29 3dxuA1 LYS 210 HB2 -0.19 -0.01 -0.13 -0.04 1.87 1.50 3dxuA1 LYS 210 HB3 -0.06 -0.07 -0.00 -0.04 1.79 1.62 3dxuA1 LYS 210 HG2 -0.59 0.19 -0.17 -0.04 1.46 0.84 3dxuA1 LYS 210 HG3 -0.36 -0.04 -0.26 -0.04 1.46 0.75 3dxuA1 LYS 210 HD2 -0.98 -0.05 -0.24 -0.04 1.69 0.37 3dxuA1 LYS 210 HD3 -2.00 -0.04 -0.30 -0.04 1.68 -0.70 3dxuA1 LYS 210 HE2 -0.89 0.09 -0.23 -0.04 2.99 1.92 3dxuA1 LYS 210 HE3 -1.08 -0.02 -0.32 -0.04 2.99 1.52 3dxuA1 THR 211 H -0.67 0.61 0.26 -0.55 8.28 7.93 3dxuA1 THR 211 HA -0.21 0.12 1.03 -0.75 4.39 4.58 3dxuA1 THR 211 HB -1.45 0.01 0.12 -0.04 4.32 2.95 3dxuA1 THR 211 HG23 -0.31 0.00 -0.13 -0.04 1.22 0.74 3dxuA1 TRP 212 H 0.06 0.70 0.44 -0.55 7.97 8.62 3dxuA1 TRP 212 HA -0.25 0.28 1.04 -0.75 4.62 4.93 3dxuA1 TRP 212 HB2 -0.15 -0.04 0.07 -0.04 3.23 3.07 3dxuA1 TRP 212 HB3 -0.11 0.09 -0.05 -0.04 3.23 3.11 3dxuA1 TRP 212 HD1 -0.24 0.08 -0.15 -0.04 7.22 6.87 3dxuA1 TRP 212 HE1 -0.23 -0.04 -0.16 -0.04 10.20 9.73 3dxuA1 TRP 212 HE3 -0.14 0.11 -0.12 -0.04 7.59 7.40 3dxuA1 TRP 212 HZ2 -0.24 -0.05 -0.17 -0.04 7.44 6.94 3dxuA1 TRP 212 HZ3 -0.54 0.03 -0.16 -0.04 7.13 6.42 3dxuA1 TRP 212 HH2 -0.25 -0.05 -0.19 -0.04 7.19 6.66 3dxuA1 TYR 213 H 0.07 0.78 0.45 -0.55 8.29 9.04 3dxuA1 TYR 213 HA 0.33 0.26 0.93 -0.75 4.56 5.32 3dxuA1 TYR 213 HB2 -0.27 -0.04 0.04 -0.04 3.06 2.75 3dxuA1 TYR 213 HB3 0.40 0.02 0.01 -0.04 2.98 3.37 3dxuA1 TYR 213 HD2 0.26 0.05 -0.17 -0.04 7.15 7.24 3dxuA1 TYR 213 HE2 0.52 -0.03 -0.11 -0.04 6.85 7.18 3dxuA1 VAL 214 H 0.56 0.50 0.35 -0.55 8.24 9.10 3dxuA1 VAL 214 HA 0.58 0.30 1.01 -0.75 4.13 5.26 3dxuA1 VAL 214 HB 0.29 -0.08 -0.31 -0.04 2.12 1.98 3dxuA1 VAL 214 HG13 0.19 -0.01 -0.18 -0.04 0.97 0.94 3dxuA1 VAL 214 HG23 0.24 0.05 -0.29 -0.04 0.95 0.91 3dxuA1 VAL 215 H 0.48 0.53 0.22 -0.55 8.24 8.92 3dxuA1 VAL 215 HA 0.24 0.25 0.91 -0.75 4.13 4.77 3dxuA1 VAL 215 HB 0.16 -0.14 0.11 -0.04 2.12 2.21 3dxuA1 VAL 215 HG13 0.06 0.08 -0.16 -0.04 0.97 0.91 3dxuA1 VAL 215 HG23 -0.18 0.00 -0.10 -0.04 0.95 0.63 3dxuA1 PRO 216 HA 0.09 0.25 0.32 -0.51 4.44 4.59 3dxuA1 PRO 216 HB2 0.13 -0.24 0.01 -0.04 2.28 2.15 3dxuA1 PRO 216 HB3 0.07 0.29 0.20 -0.04 2.02 2.53 3dxuA1 PRO 216 HG2 0.18 -0.08 0.05 -0.04 2.03 2.14 3dxuA1 PRO 216 HG3 0.10 0.07 0.02 -0.04 2.03 2.17 3dxuA1 PRO 216 HD2 0.15 0.30 0.08 -0.04 3.68 4.18 3dxuA1 PRO 216 HD3 0.14 0.17 0.05 -0.04 3.65 3.97 3dxuA1 PRO 217 HA 0.06 0.23 0.52 -0.51 4.44 4.74 3dxuA1 PRO 217 HB2 0.14 -0.08 0.02 -0.04 2.28 2.32 3dxuA1 PRO 217 HB3 0.22 0.09 0.03 -0.04 2.02 2.31 3dxuA1 PRO 217 HG2 0.02 0.05 -0.01 -0.04 2.03 2.06 3dxuA1 PRO 217 HG3 0.04 0.02 -0.22 -0.04 2.03 1.83 3dxuA1 PRO 217 HD2 0.02 0.26 0.08 -0.04 3.68 4.00 3dxuA1 PRO 217 HD3 0.07 0.20 0.04 -0.04 3.65 3.91 3dxuA1 GLU 218 H 0.05 0.20 -0.26 -0.55 8.60 8.04 3dxuA1 GLU 218 HA -0.01 0.07 0.37 -0.75 4.29 3.97 3dxuA1 GLU 218 HB2 -0.21 -0.01 0.14 -0.04 2.09 1.97 3dxuA1 GLU 218 HB3 -0.03 -0.02 0.06 -0.04 1.99 1.96 3dxuA1 GLU 218 HG2 0.01 0.03 -0.01 -0.04 2.34 2.34 3dxuA1 GLU 218 HG3 -0.10 0.01 -0.05 -0.04 2.34 2.16 3dxuA1 HIS 219 H 0.08 0.67 -0.48 -0.55 8.41 8.14 3dxuA1 HIS 219 HA 0.08 0.08 0.87 -0.75 4.63 4.91 3dxuA1 HIS 219 HB2 0.04 0.14 0.07 -0.04 3.26 3.47 3dxuA1 HIS 219 HB3 0.02 -0.09 0.23 -0.04 3.20 3.32 3dxuA1 HIS 219 HD2 0.03 0.03 -0.14 -0.04 6.97 6.85 3dxuA1 HIS 219 HE1 0.02 -0.04 0.01 -0.04 7.75 7.69 3dxuA1 GLY 220 H 0.15 0.51 0.02 -0.55 8.43 8.57 3dxuA1 GLY 220 HA2 0.07 0.03 0.51 -0.51 4.01 4.11 3dxuA1 GLY 220 HA3 -0.15 0.14 0.38 -0.51 4.01 3.87 3dxuA1 GLN 221 H 0.26 0.21 -0.22 -0.55 8.47 8.18 3dxuA1 GLN 221 HA 0.17 0.03 0.45 -0.75 4.36 4.25 3dxuA1 GLN 221 HB2 0.11 0.06 0.05 -0.04 2.15 2.32 3dxuA1 GLN 221 HB3 0.08 0.01 -0.00 -0.04 2.02 2.06 3dxuA1 GLN 221 HG2 0.15 -0.02 0.03 -0.04 2.40 2.52 3dxuA1 GLN 221 HG3 0.16 0.04 0.03 -0.04 2.39 2.58 3dxuA1 GLN 221 HE21 -0.01 0.01 0.01 -0.04 6.97 6.93 3dxuA1 GLN 221 HE22 0.00 0.00 0.01 -0.04 7.69 7.67 3dxuA1 ARG 222 H 0.09 0.29 -0.25 -0.55 8.46 8.04 3dxuA1 ARG 222 HA 0.01 0.03 0.48 -0.75 4.34 4.10 3dxuA1 ARG 222 HB2 0.05 0.30 0.20 -0.04 1.90 2.41 3dxuA1 ARG 222 HB3 -0.02 0.02 -0.03 -0.04 1.80 1.72 3dxuA1 ARG 222 HG2 0.06 -0.08 0.07 -0.04 1.67 1.68 3dxuA1 ARG 222 HG3 0.18 0.00 0.13 -0.04 1.67 1.93 3dxuA1 ARG 222 HD2 -0.04 0.11 0.07 -0.04 3.22 3.32 3dxuA1 ARG 222 HD3 -0.01 -0.02 0.04 -0.04 3.22 3.19 3dxuA1 LEU 223 H -0.10 0.36 -0.18 -0.55 8.37 7.90 3dxuA1 LEU 223 HA -0.28 0.06 0.48 -0.75 4.35 3.86 3dxuA1 LEU 223 HB2 -0.39 0.08 0.06 -0.04 1.64 1.35 3dxuA1 LEU 223 HB3 -0.52 0.13 0.15 -0.04 1.64 1.36 3dxuA1 LEU 223 HG -0.62 -0.08 -0.24 -0.04 1.64 0.66 3dxuA1 LEU 223 HD13 -0.85 0.01 -0.05 -0.04 0.93 -0.00 3dxuA1 LEU 223 HD23 -1.09 0.00 -0.11 -0.04 0.89 -0.35 3dxuA1 GLU 224 H -0.17 0.50 -0.07 -0.55 8.60 8.31 3dxuA1 GLU 224 HA -0.16 -0.03 0.41 -0.75 4.29 3.76 3dxuA1 GLU 224 HB2 0.04 0.13 0.14 -0.04 2.09 2.35 3dxuA1 GLU 224 HB3 0.03 -0.03 -0.00 -0.04 1.99 1.95 3dxuA1 GLU 224 HG2 0.01 -0.10 -0.01 -0.04 2.34 2.20 3dxuA1 GLU 224 HG3 -0.09 0.18 0.04 -0.04 2.34 2.43 3dxuA1 ARG 225 H -0.02 0.58 -0.19 -0.55 8.46 8.27 3dxuA1 ARG 225 HA 0.02 -0.00 0.45 -0.75 4.34 4.05 3dxuA1 ARG 225 HB2 0.01 0.03 0.13 -0.04 1.90 2.03 3dxuA1 ARG 225 HB3 -0.02 0.19 0.17 -0.04 1.80 2.10 3dxuA1 ARG 225 HG2 -0.01 0.02 -0.13 -0.04 1.67 1.51 3dxuA1 ARG 225 HG3 0.00 -0.06 0.02 -0.04 1.67 1.60 3dxuA1 ARG 225 HD2 0.00 0.02 -0.01 -0.04 3.22 3.20 3dxuA1 ARG 225 HD3 0.00 -0.04 -0.01 -0.04 3.22 3.13 3dxuA1 LEU 226 H -0.08 0.53 -0.15 -0.55 8.37 8.13 3dxuA1 LEU 226 HA -0.05 0.03 0.43 -0.75 4.35 4.01 3dxuA1 LEU 226 HB2 -0.10 0.08 0.08 -0.04 1.64 1.66 3dxuA1 LEU 226 HB3 -0.15 0.08 0.12 -0.04 1.64 1.65 3dxuA1 LEU 226 HG -0.12 -0.06 -0.26 -0.04 1.64 1.16 3dxuA1 LEU 226 HD13 -0.10 -0.01 -0.02 -0.04 0.93 0.77 3dxuA1 LEU 226 HD23 -0.17 0.01 -0.12 -0.04 0.89 0.56 3dxuA1 ALA 227 H -0.05 0.68 -0.11 -0.55 8.40 8.36 3dxuA1 ALA 227 HA 0.24 -0.01 0.35 -0.75 4.34 4.16 3dxuA1 ALA 227 HB3 0.14 0.01 0.02 -0.04 1.41 1.53 3dxuA1 ARG 228 H 0.12 0.57 -0.28 -0.55 8.46 8.32 3dxuA1 ARG 228 HA 0.13 -0.00 0.39 -0.75 4.34 4.10 3dxuA1 ARG 228 HB2 0.15 -0.07 0.06 -0.04 1.90 2.00 3dxuA1 ARG 228 HB3 0.09 0.17 0.15 -0.04 1.80 2.18 3dxuA1 ARG 228 HG2 0.03 0.05 -0.19 -0.04 1.67 1.51 3dxuA1 ARG 228 HG3 0.03 -0.06 -0.04 -0.04 1.67 1.57 3dxuA1 ARG 228 HD2 0.03 -0.02 -0.02 -0.04 3.22 3.17 3dxuA1 ARG 228 HD3 0.04 -0.03 -0.03 -0.04 3.22 3.15 3dxuA1 GLU 229 H 0.01 0.36 -0.35 -0.55 8.60 8.08 3dxuA1 GLU 229 HA -0.03 0.02 0.45 -0.75 4.29 3.98 3dxuA1 GLU 229 HB2 -0.03 -0.07 0.06 -0.04 2.09 2.01 3dxuA1 GLU 229 HB3 -0.04 0.10 0.17 -0.04 1.99 2.17 3dxuA1 GLU 229 HG2 -0.09 0.05 -0.24 -0.04 2.34 2.03 3dxuA1 GLU 229 HG3 -0.06 -0.06 -0.05 -0.04 2.34 2.12 3dxuA1 LEU 230 H -0.08 0.47 -0.13 -0.55 8.37 8.08 3dxuA1 LEU 230 HA -0.27 0.04 0.38 -0.75 4.35 3.75 3dxuA1 LEU 230 HB2 -0.34 0.03 0.06 -0.04 1.64 1.35 3dxuA1 LEU 230 HB3 -0.86 -0.07 -0.01 -0.04 1.64 0.66 3dxuA1 LEU 230 HG -0.16 0.12 -0.03 -0.04 1.64 1.53 3dxuA1 LEU 230 HD13 -0.17 -0.02 -0.08 -0.04 0.93 0.61 3dxuA1 LEU 230 HD23 -0.19 -0.01 -0.05 -0.04 0.89 0.60 3dxuA1 PHE 231 H 0.02 0.61 -0.22 -0.55 8.34 8.19 3dxuA1 PHE 231 HA -0.05 0.13 0.79 -0.75 4.62 4.73 3dxuA1 PHE 231 HB2 -0.19 0.03 0.11 -0.04 3.15 3.06 3dxuA1 PHE 231 HB3 -0.14 -0.15 0.07 -0.04 3.06 2.80 3dxuA1 PHE 231 HD2 0.13 0.05 -0.04 -0.04 7.28 7.38 3dxuA1 PHE 231 HE2 0.04 -0.03 -0.27 -0.04 7.38 7.08 3dxuA1 PHE 231 HZ -0.01 0.20 -0.03 -0.04 7.32 7.44 3dxuA1 PRO 232 HA -0.06 0.23 0.33 -0.51 4.44 4.43 3dxuA1 PRO 232 HB2 -0.03 -0.04 -0.02 -0.04 2.28 2.15 3dxuA1 PRO 232 HB3 -0.04 0.08 0.08 -0.04 2.02 2.11 3dxuA1 PRO 232 HG2 -0.04 -0.05 0.05 -0.04 2.03 1.96 3dxuA1 PRO 232 HG3 -0.05 0.16 0.04 -0.04 2.03 2.14 3dxuA1 PRO 232 HD2 -0.05 0.03 0.03 -0.04 3.68 3.66 3dxuA1 PRO 232 HD3 -0.11 0.31 -0.51 -0.04 3.65 3.29 3dxuA1 GLY 233 H -0.03 0.15 -0.13 -0.55 8.43 7.87 3dxuA1 GLY 233 HA2 -0.04 0.07 0.41 -0.51 4.01 3.95 3dxuA1 GLY 233 HA3 -0.02 0.05 0.28 -0.51 4.01 3.80 3dxuA1 SER 234 H -0.11 0.09 -0.18 -0.55 8.46 7.72 3dxuA1 SER 234 HA -0.11 0.03 0.48 -0.75 4.49 4.13 3dxuA1 SER 234 HB2 -0.78 0.10 0.03 -0.04 3.95 3.25 3dxuA1 SER 234 HB3 -0.36 -0.03 0.00 -0.04 3.93 3.50 3dxuA1 SER 235 H -0.41 0.60 -0.18 -0.55 8.46 7.92 3dxuA1 SER 235 HA -0.25 0.02 0.49 -0.75 4.49 4.00 3dxuA1 SER 235 HB2 -0.16 0.01 0.09 -0.04 3.95 3.85 3dxuA1 SER 235 HB3 -0.09 0.13 0.13 -0.04 3.93 4.05 3dxuA1 ARG 236 H -0.08 0.47 -0.14 -0.55 8.46 8.16 3dxuA1 ARG 236 HA -0.00 0.02 0.45 -0.75 4.34 4.05 3dxuA1 ARG 236 HB2 -0.03 0.13 0.20 -0.04 1.90 2.16 3dxuA1 ARG 236 HB3 -0.01 -0.04 -0.08 -0.04 1.80 1.63 3dxuA1 ARG 236 HG2 -0.00 -0.05 0.03 -0.04 1.67 1.61 3dxuA1 ARG 236 HG3 -0.02 0.03 0.04 -0.04 1.67 1.68 3dxuA1 ARG 236 HD2 -0.01 -0.00 0.01 -0.04 3.22 3.18 3dxuA1 ARG 236 HD3 -0.01 -0.05 -0.01 -0.04 3.22 3.11 3dxuA1 GLY 237 H -0.02 0.36 -0.09 -0.55 8.43 8.13 3dxuA1 GLY 237 HA2 0.03 -0.00 0.42 -0.51 4.01 3.95 3dxuA1 GLY 237 HA3 0.04 -0.01 0.32 -0.51 4.01 3.86 3dxuA1 CYS 238 H 0.05 0.45 -0.58 -0.55 8.50 7.87 3dxuA1 CYS 238 HA 0.11 0.03 0.71 -0.75 4.58 4.67 3dxuA1 CYS 238 HB2 0.26 0.14 -0.31 -0.04 2.97 3.02 3dxuA1 CYS 238 HB3 0.22 0.05 -0.07 -0.04 2.97 3.13 3dxuA1 GLY 239 H 0.10 0.15 0.14 -0.55 8.43 8.27 3dxuA1 GLY 239 HA2 0.10 0.19 0.52 -0.51 4.01 4.31 3dxuA1 GLY 239 HA3 0.09 0.04 0.39 -0.51 4.01 4.01 3dxuA1 ALA 240 H 0.11 0.03 -0.59 -0.55 8.40 7.42 3dxuA1 ALA 240 HA 0.06 0.20 0.66 -0.75 4.34 4.51 3dxuA1 ALA 240 HB3 0.10 0.01 -0.24 -0.04 1.41 1.24 3dxuA1 PHE 241 H 0.19 0.41 -0.08 -0.55 8.34 8.30 3dxuA1 PHE 241 HA -0.96 0.02 0.10 -0.75 4.62 3.03 3dxuA1 PHE 241 HB2 -0.33 -0.01 0.02 -0.04 3.15 2.79 3dxuA1 PHE 241 HB3 -0.12 0.30 0.04 -0.04 3.06 3.24 3dxuA1 PHE 241 HD2 -0.07 0.03 -0.10 -0.04 7.28 7.09 3dxuA1 PHE 241 HE2 -0.16 0.01 -0.20 -0.04 7.38 6.98 3dxuA1 PHE 241 HZ 0.13 0.06 -0.17 -0.04 7.32 7.30 3dxuA1 LEU 242 H -0.58 0.11 -0.30 -0.55 8.37 7.05 3dxuA1 LEU 242 HA -0.54 0.07 0.50 -0.75 4.35 3.62 3dxuA1 LEU 242 HB2 -0.08 -0.03 -0.03 -0.04 1.64 1.47 3dxuA1 LEU 242 HB3 0.00 0.14 0.04 -0.04 1.64 1.78 3dxuA1 LEU 242 HG -0.72 -0.05 -0.05 -0.04 1.64 0.78 3dxuA1 LEU 242 HD13 -0.41 0.01 -0.13 -0.04 0.93 0.36 3dxuA1 LEU 242 HD23 -0.43 0.03 -0.04 -0.04 0.89 0.41 3dxuA1 ARG 243 H -0.10 0.39 -0.34 -0.55 8.46 7.85 3dxuA1 ARG 243 HA 0.09 0.08 0.41 -0.75 4.34 4.16 3dxuA1 ARG 243 HB2 0.11 0.08 0.07 -0.04 1.90 2.13 3dxuA1 ARG 243 HB3 0.18 -0.06 0.04 -0.04 1.80 1.92 3dxuA1 ARG 243 HG2 0.08 -0.02 -0.03 -0.04 1.67 1.65 3dxuA1 ARG 243 HG3 0.13 -0.20 -0.10 -0.04 1.67 1.47 3dxuA1 ARG 243 HD2 0.15 -0.07 0.01 -0.04 3.22 3.27 3dxuA1 ARG 243 HD3 0.12 0.06 -0.03 -0.04 3.22 3.33 3dxuA1 HIS 244 H -0.11 0.49 -0.42 -0.55 8.41 7.83 3dxuA1 HIS 244 HA 0.06 0.07 0.24 -0.75 4.63 4.24 3dxuA1 HIS 244 HB2 0.07 0.03 0.01 -0.04 3.26 3.34 3dxuA1 HIS 244 HB3 0.06 0.02 -0.01 -0.04 3.20 3.22 3dxuA1 HIS 244 HD2 0.09 -0.06 -0.25 -0.04 6.97 6.70 3dxuA1 HIS 244 HE1 0.13 0.06 -0.08 -0.04 7.75 7.82 3dxuA1 LYS 245 H 0.04 0.32 -0.42 -0.55 8.42 7.80 3dxuA1 LYS 245 HA 0.03 0.12 0.22 -0.75 4.32 3.95 3dxuA1 LYS 245 HB2 0.04 0.15 0.02 -0.04 1.87 2.04 3dxuA1 LYS 245 HB3 -0.02 -0.09 0.09 -0.04 1.79 1.73 3dxuA1 LYS 245 HG2 -0.01 0.04 -0.09 -0.04 1.46 1.36 3dxuA1 LYS 245 HG3 0.04 0.19 -0.28 -0.04 1.46 1.37 3dxuA1 LYS 245 HD2 -0.06 -0.01 -0.06 -0.04 1.69 1.52 3dxuA1 LYS 245 HD3 -0.49 -0.03 -0.10 -0.04 1.68 1.02 3dxuA1 LYS 245 HE2 -0.04 -0.00 -0.06 -0.04 2.99 2.85 3dxuA1 LYS 245 HE3 0.02 0.09 -0.04 -0.04 2.99 3.01 3dxuA1 VAL 246 H -0.02 -0.03 0.02 -0.55 8.24 7.67 3dxuA1 VAL 246 HA -0.07 0.31 0.99 -0.75 4.13 4.62 3dxuA1 VAL 246 HB -0.02 0.05 0.16 -0.04 2.12 2.27 3dxuA1 VAL 246 HG13 0.01 0.04 -0.22 -0.04 0.97 0.76 3dxuA1 VAL 246 HG23 0.06 -0.03 -0.14 -0.04 0.95 0.79 3dxuA1 ALA 247 H -0.09 0.04 0.13 -0.55 8.40 7.93 3dxuA1 ALA 247 HA -0.37 0.29 0.89 -0.75 4.34 4.39 3dxuA1 ALA 247 HB3 -0.47 0.01 0.02 -0.04 1.41 0.92 3dxuA1 LEU 248 H -0.21 0.78 0.40 -0.55 8.37 8.79 3dxuA1 LEU 248 HA 0.17 0.10 0.95 -0.75 4.35 4.81 3dxuA1 LEU 248 HB2 -1.69 0.08 -0.01 -0.04 1.64 -0.03 3dxuA1 LEU 248 HB3 -0.42 -0.01 -0.20 -0.04 1.64 0.97 3dxuA1 LEU 248 HG -0.16 0.03 -0.21 -0.04 1.64 1.26 3dxuA1 LEU 248 HD13 0.00 0.01 -0.10 -0.04 0.93 0.81 3dxuA1 LEU 248 HD23 -0.16 -0.02 -0.53 -0.04 0.89 0.13 3dxuA1 ILE 249 H 0.55 0.28 0.08 -0.55 8.25 8.62 3dxuA1 ILE 249 HA 0.06 0.32 0.97 -0.75 4.18 4.77 3dxuA1 ILE 249 HB -0.10 -0.03 -0.00 -0.04 1.89 1.72 3dxuA1 ILE 249 HG12 0.13 0.07 -0.12 -0.04 1.49 1.53 3dxuA1 ILE 249 HG13 0.28 -0.13 -0.64 -0.04 1.21 0.67 3dxuA1 ILE 249 HG23 -0.17 0.03 -0.13 -0.04 0.93 0.62 3dxuA1 ILE 249 HD13 -0.10 -0.01 -0.16 -0.04 0.88 0.58 3dxuA1 SER 250 H -0.25 0.56 0.30 -0.55 8.46 8.52 3dxuA1 SER 250 HA -2.15 0.17 0.31 -0.75 4.49 2.07 3dxuA1 SER 250 HB2 -1.32 0.00 0.13 -0.04 3.95 2.72 3dxuA1 SER 250 HB3 -0.58 0.14 0.18 -0.04 3.93 3.63 3dxuA1 PRO 251 HA -0.82 0.15 0.42 -0.51 4.44 3.67 3dxuA1 PRO 251 HB2 -0.10 0.00 -0.05 -0.04 2.28 2.09 3dxuA1 PRO 251 HB3 0.06 0.08 0.03 -0.04 2.02 2.15 3dxuA1 PRO 251 HG2 -0.25 0.03 0.03 -0.04 2.03 1.80 3dxuA1 PRO 251 HG3 -0.73 0.10 0.03 -0.04 2.03 1.38 3dxuA1 PRO 251 HD2 -2.18 0.08 0.20 -0.04 3.68 1.74 3dxuA1 PRO 251 HD3 -1.69 0.24 0.15 -0.04 3.65 2.31 3dxuA1 THR 252 H -0.35 0.11 -0.21 -0.55 8.28 7.28 3dxuA1 THR 252 HA -0.04 0.10 0.47 -0.75 4.39 4.16 3dxuA1 THR 252 HB -0.14 -0.04 0.06 -0.04 4.32 4.15 3dxuA1 THR 252 HG23 -0.03 0.02 -0.13 -0.04 1.22 1.04 3dxuA1 VAL 253 H -0.22 0.07 -0.16 -0.55 8.24 7.37 3dxuA1 VAL 253 HA -0.10 0.05 0.47 -0.75 4.13 3.80 3dxuA1 VAL 253 HB -0.18 0.09 0.09 -0.04 2.12 2.08 3dxuA1 VAL 253 HG13 -0.12 0.02 -0.08 -0.04 0.97 0.75 3dxuA1 VAL 253 HG23 -0.09 -0.02 -0.00 -0.04 0.95 0.79 3dxuA1 LEU 254 H -0.28 0.53 -0.21 -0.55 8.37 7.86 3dxuA1 LEU 254 HA -0.18 0.03 0.34 -0.75 4.35 3.79 3dxuA1 LEU 254 HB2 -0.58 0.04 0.03 -0.04 1.64 1.09 3dxuA1 LEU 254 HB3 -0.20 0.10 -0.09 -0.04 1.64 1.40 3dxuA1 LEU 254 HG -0.42 0.15 -0.23 -0.04 1.64 1.10 3dxuA1 LEU 254 HD13 -0.56 -0.01 -0.18 -0.04 0.93 0.14 3dxuA1 LEU 254 HD23 -0.52 -0.02 -0.14 -0.04 0.89 0.17 3dxuA1 LYS 255 H -0.00 0.44 -0.23 -0.55 8.42 8.07 3dxuA1 LYS 255 HA 0.13 0.06 0.40 -0.75 4.32 4.15 3dxuA1 LYS 255 HB2 0.05 0.08 0.22 -0.04 1.87 2.17 3dxuA1 LYS 255 HB3 0.06 -0.05 -0.01 -0.04 1.79 1.74 3dxuA1 LYS 255 HG2 0.27 0.01 0.02 -0.04 1.46 1.73 3dxuA1 LYS 255 HG3 0.25 0.15 0.04 -0.04 1.46 1.86 3dxuA1 LYS 255 HD2 0.08 -0.04 -0.01 -0.04 1.69 1.67 3dxuA1 LYS 255 HD3 0.06 -0.01 -0.01 -0.04 1.68 1.69 3dxuA1 LYS 255 HE2 0.15 -0.05 -0.06 -0.04 2.99 2.99 3dxuA1 LYS 255 HE3 0.06 -0.04 -0.03 -0.04 2.99 2.95 3dxuA1 GLU 256 H -0.02 0.61 -0.02 -0.55 8.60 8.62 3dxuA1 GLU 256 HA -0.01 -0.03 0.36 -0.75 4.29 3.86 3dxuA1 GLU 256 HB2 -0.05 0.12 0.16 -0.04 2.09 2.28 3dxuA1 GLU 256 HB3 -0.04 -0.04 -0.01 -0.04 1.99 1.86 3dxuA1 GLU 256 HG2 -0.02 -0.05 0.05 -0.04 2.34 2.28 3dxuA1 GLU 256 HG3 -0.02 0.05 0.06 -0.04 2.34 2.39 3dxuA1 ASN 257 H -0.04 0.27 -0.79 -0.55 8.53 7.43 3dxuA1 ASN 257 HA -0.04 0.11 0.72 -0.75 4.76 4.80 3dxuA1 ASN 257 HB2 -0.09 0.12 0.06 -0.04 2.88 2.93 3dxuA1 ASN 257 HB3 -0.07 -0.06 0.10 -0.04 2.79 2.72 3dxuA1 ASN 257 HD21 -0.08 -0.11 -0.08 -0.04 7.03 6.73 3dxuA1 ASN 257 HD22 -0.09 0.45 -0.01 -0.04 7.74 8.04 3dxuA1 GLY 258 H -0.01 0.52 -0.17 -0.55 8.43 8.22 3dxuA1 GLY 258 HA2 -0.01 -0.00 0.28 -0.51 4.01 3.77 3dxuA1 GLY 258 HA3 -0.03 -0.02 0.37 -0.51 4.01 3.83 3dxuA1 ILE 259 H -0.00 0.52 -0.10 -0.55 8.25 8.11 3dxuA1 ILE 259 HA -0.04 0.14 0.60 -0.75 4.18 4.13 3dxuA1 ILE 259 HB -0.06 -0.10 0.02 -0.04 1.89 1.71 3dxuA1 ILE 259 HG12 -0.10 0.03 -0.15 -0.04 1.49 1.24 3dxuA1 ILE 259 HG13 -0.19 -0.09 -0.09 -0.04 1.21 0.80 3dxuA1 ILE 259 HG23 -0.13 0.02 -0.22 -0.04 0.93 0.56 3dxuA1 ILE 259 HD13 -0.09 -0.00 -0.24 -0.04 0.88 0.51 3dxuA1 PRO 260 HA 0.04 0.04 0.48 -0.51 4.44 4.49 3dxuA1 PRO 260 HB2 0.01 0.07 0.04 -0.04 2.28 2.36 3dxuA1 PRO 260 HB3 -0.07 -0.00 0.08 -0.04 2.02 1.99 3dxuA1 PRO 260 HG2 0.06 0.01 0.13 -0.04 2.03 2.19 3dxuA1 PRO 260 HG3 -0.25 0.00 0.09 -0.04 2.03 1.83 3dxuA1 PRO 260 HD2 -0.02 0.01 0.24 -0.04 3.68 3.87 3dxuA1 PRO 260 HD3 -0.11 0.25 0.26 -0.04 3.65 4.00 3dxuA1 PHE 261 H -0.09 0.20 0.27 -0.55 8.34 8.16 3dxuA1 PHE 261 HA 0.13 0.26 0.71 -0.75 4.62 4.96 3dxuA1 PHE 261 HB2 0.31 -0.01 0.02 -0.04 3.15 3.43 3dxuA1 PHE 261 HB3 0.09 0.06 -0.31 -0.04 3.06 2.86 3dxuA1 PHE 261 HD2 0.20 0.19 -0.21 -0.04 7.28 7.42 3dxuA1 PHE 261 HE2 0.16 -0.04 -0.10 -0.04 7.38 7.36 3dxuA1 PHE 261 HZ 0.06 -0.07 -0.04 -0.04 7.32 7.22 3dxuA1 ASN 262 H 0.43 0.53 0.41 -0.55 8.53 9.36 3dxuA1 ASN 262 HA -0.05 0.05 0.73 -0.75 4.76 4.74 3dxuA1 ASN 262 HB2 0.12 0.11 0.05 -0.04 2.88 3.12 3dxuA1 ASN 262 HB3 0.07 -0.06 0.10 -0.04 2.79 2.86 3dxuA1 ASN 262 HD21 -0.00 0.05 -0.05 -0.04 7.03 6.99 3dxuA1 ASN 262 HD22 0.05 0.11 -0.02 -0.04 7.74 7.84 3dxuA1 ARG 263 H 0.13 0.17 0.23 -0.55 8.46 8.44 3dxuA1 ARG 263 HA 0.14 0.39 1.02 -0.75 4.34 5.14 3dxuA1 ARG 263 HB2 0.01 0.03 0.11 -0.04 1.90 2.01 3dxuA1 ARG 263 HB3 0.52 -0.01 0.02 -0.04 1.80 2.28 3dxuA1 ARG 263 HG2 0.19 -0.03 0.11 -0.04 1.67 1.90 3dxuA1 ARG 263 HG3 0.16 -0.03 -0.12 -0.04 1.67 1.63 3dxuA1 ARG 263 HD2 0.26 -0.06 -0.04 -0.04 3.22 3.34 3dxuA1 ARG 263 HD3 0.46 0.01 -0.05 -0.04 3.22 3.60 3dxuA1 ILE 264 H -0.00 0.65 0.33 -0.55 8.25 8.67 3dxuA1 ILE 264 HA 0.04 0.05 0.52 -0.75 4.18 4.04 3dxuA1 ILE 264 HB 0.01 0.09 -0.22 -0.04 1.89 1.72 3dxuA1 ILE 264 HG12 -0.03 0.05 -0.11 -0.04 1.49 1.37 3dxuA1 ILE 264 HG13 0.02 -0.03 0.11 -0.04 1.21 1.27 3dxuA1 ILE 264 HG23 -0.11 -0.00 -0.26 -0.04 0.93 0.51 3dxuA1 ILE 264 HD13 -0.03 -0.00 -0.13 -0.04 0.88 0.68 3dxuA1 THR 265 H 0.03 0.18 0.12 -0.55 8.28 8.06 3dxuA1 THR 265 HA -0.08 0.24 1.01 -0.75 4.39 4.81 3dxuA1 THR 265 HB 0.03 -0.03 0.09 -0.04 4.32 4.36 3dxuA1 THR 265 HG23 -0.87 -0.00 -0.24 -0.04 1.22 0.06 3dxuA1 GLN 266 H 0.03 0.93 0.33 -0.55 8.47 9.21 3dxuA1 GLN 266 HA -0.06 0.08 0.68 -0.75 4.36 4.31 3dxuA1 GLN 266 HB2 -0.04 0.00 -0.05 -0.04 2.15 2.03 3dxuA1 GLN 266 HB3 0.21 -0.01 0.11 -0.04 2.02 2.29 3dxuA1 GLN 266 HG2 -0.07 0.08 -0.27 -0.04 2.40 2.09 3dxuA1 GLN 266 HG3 -0.09 0.01 -0.18 -0.04 2.39 2.10 3dxuA1 GLN 266 HE21 0.04 -0.09 -0.25 -0.04 6.97 6.64 3dxuA1 GLN 266 HE22 -0.09 0.33 -0.04 -0.04 7.69 7.85 3dxuA1 GLU 267 H -0.06 0.18 0.11 -0.55 8.60 8.28 3dxuA1 GLU 267 HA -0.11 0.13 0.80 -0.75 4.29 4.36 3dxuA1 GLU 267 HB2 -0.00 0.05 0.00 -0.04 2.09 2.11 3dxuA1 GLU 267 HB3 0.00 0.00 0.08 -0.04 1.99 2.03 3dxuA1 GLU 267 HG2 -0.00 -0.01 -0.18 -0.04 2.34 2.11 3dxuA1 GLU 267 HG3 0.03 0.02 -0.25 -0.04 2.34 2.10 3dxuA1 ALA 268 H -0.08 0.15 0.02 -0.55 8.40 7.95 3dxuA1 ALA 268 HA -0.23 0.07 0.24 -0.75 4.34 3.66 3dxuA1 ALA 268 HB3 -0.10 0.05 -0.05 -0.04 1.41 1.27 3dxuA1 GLY 269 H -0.41 0.63 0.31 -0.55 8.43 8.41 3dxuA1 GLY 269 HA2 0.16 -0.05 0.36 -0.51 4.01 3.96 3dxuA1 GLY 269 HA3 0.06 0.14 0.75 -0.51 4.01 4.45 3dxuA1 GLU 270 H -0.26 0.25 0.14 -0.55 8.60 8.17 3dxuA1 GLU 270 HA 0.03 0.24 1.06 -0.75 4.29 4.87 3dxuA1 GLU 270 HB2 -0.09 -0.04 0.05 -0.04 2.09 1.97 3dxuA1 GLU 270 HB3 -0.03 0.03 0.00 -0.04 1.99 1.95 3dxuA1 GLU 270 HG2 -0.02 0.04 -0.17 -0.04 2.34 2.15 3dxuA1 GLU 270 HG3 -0.04 0.11 -0.36 -0.04 2.34 2.00 3dxuA1 PHE 271 H 0.26 0.61 0.40 -0.55 8.34 9.06 3dxuA1 PHE 271 HA 0.18 0.24 0.97 -0.75 4.62 5.26 3dxuA1 PHE 271 HB2 0.15 0.04 0.18 -0.04 3.15 3.48 3dxuA1 PHE 271 HB3 0.31 -0.03 -0.07 -0.04 3.06 3.23 3dxuA1 PHE 271 HD2 0.14 0.05 -0.10 -0.04 7.28 7.33 3dxuA1 PHE 271 HE2 -0.35 -0.02 -0.08 -0.04 7.38 6.88 3dxuA1 PHE 271 HZ 0.26 0.20 0.03 -0.04 7.32 7.76 3dxuA1 MET 272 H 0.10 0.71 0.43 -0.55 8.47 9.16 3dxuA1 MET 272 HA -0.17 0.26 0.99 -0.75 4.52 4.85 3dxuA1 MET 272 HB2 -0.53 -0.07 0.07 -0.04 2.15 1.58 3dxuA1 MET 272 HB3 -1.07 0.06 -0.11 -0.04 2.03 0.87 3dxuA1 MET 272 HG2 -0.34 -0.02 -0.16 -0.04 2.63 2.07 3dxuA1 MET 272 HG3 -1.90 0.01 -0.13 -0.04 2.56 0.50 3dxuA1 MET 272 HE3 -0.55 0.02 -0.25 -0.04 2.10 1.27 3dxuA1 VAL 273 H -0.11 0.63 0.27 -0.55 8.24 8.48 3dxuA1 VAL 273 HA -0.05 0.28 1.19 -0.75 4.13 4.79 3dxuA1 VAL 273 HB -0.05 -0.05 0.05 -0.04 2.12 2.02 3dxuA1 VAL 273 HG13 -0.54 0.01 -0.21 -0.04 0.97 0.19 3dxuA1 VAL 273 HG23 0.11 -0.02 -0.12 -0.04 0.95 0.87 3dxuA1 THR 274 H -0.19 0.42 0.25 -0.55 8.28 8.22 3dxuA1 THR 274 HA -0.17 0.34 1.12 -0.75 4.39 4.92 3dxuA1 THR 274 HB -0.22 0.25 0.17 -0.04 4.32 4.48 3dxuA1 THR 274 HG23 -0.48 -0.01 -0.11 -0.04 1.22 0.58 3dxuA1 PHE 275 H 0.09 0.62 0.17 -0.55 8.34 8.67 3dxuA1 PHE 275 HA -0.45 0.07 0.75 -0.75 4.62 4.24 3dxuA1 PHE 275 HB2 -0.09 0.07 0.04 -0.04 3.15 3.13 3dxuA1 PHE 275 HB3 -0.22 0.05 0.03 -0.04 3.06 2.88 3dxuA1 PHE 275 HD2 -0.05 0.04 -0.35 -0.04 7.28 6.88 3dxuA1 PHE 275 HE2 0.11 -0.01 -0.27 -0.04 7.38 7.17 3dxuA1 PHE 275 HZ 0.06 -0.04 -0.22 -0.04 7.32 7.08 3dxuA1 PRO 276 HA -0.19 0.20 0.29 -0.51 4.44 4.23 3dxuA1 PRO 276 HB2 -1.24 -0.03 0.05 -0.04 2.28 1.02 3dxuA1 PRO 276 HB3 -0.34 0.20 0.11 -0.04 2.02 1.95 3dxuA1 PRO 276 HG2 -0.50 -0.09 0.02 -0.04 2.03 1.41 3dxuA1 PRO 276 HG3 -0.50 0.01 0.03 -0.04 2.03 1.53 3dxuA1 PRO 276 HD2 -0.55 0.05 0.14 -0.04 3.68 3.28 3dxuA1 PRO 276 HD3 -1.97 0.07 0.17 -0.04 3.65 1.88 3dxuA1 TYR 277 H -0.00 0.10 0.19 -0.55 8.29 8.03 3dxuA1 TYR 277 HA -0.14 -0.07 0.32 -0.75 4.56 3.92 3dxuA1 TYR 277 HB2 0.09 -0.02 -0.07 -0.04 3.06 3.01 3dxuA1 TYR 277 HB3 0.04 0.16 0.12 -0.04 2.98 3.27 3dxuA1 TYR 277 HD2 0.02 0.04 0.11 -0.04 7.15 7.27 3dxuA1 TYR 277 HE2 0.08 -0.04 0.05 -0.04 6.85 6.90 3dxuA1 GLY 278 H -0.05 0.50 -0.20 -0.55 8.43 8.14 3dxuA1 GLY 278 HA2 0.00 0.22 0.86 -0.51 4.01 4.58 3dxuA1 GLY 278 HA3 0.07 0.03 0.42 -0.51 4.01 4.02 3dxuA1 TYR 279 H -0.02 0.20 0.03 -0.55 8.29 7.95 3dxuA1 TYR 279 HA -0.00 0.14 0.27 -0.75 4.56 4.21 3dxuA1 TYR 279 HB2 0.02 0.00 0.12 -0.04 3.06 3.16 3dxuA1 TYR 279 HB3 0.35 -0.01 -0.12 -0.04 2.98 3.16 3dxuA1 TYR 279 HD2 -0.12 0.02 -0.08 -0.04 7.15 6.93 3dxuA1 TYR 279 HE2 -0.17 -0.02 -0.10 -0.04 6.85 6.52 3dxuA1 HIS 280 H -0.24 0.55 0.45 -0.55 8.41 8.63 3dxuA1 HIS 280 HA 0.20 0.28 0.94 -0.75 4.63 5.29 3dxuA1 HIS 280 HB2 0.22 -0.04 0.09 -0.04 3.26 3.50 3dxuA1 HIS 280 HB3 0.22 0.03 -0.02 -0.04 3.20 3.38 3dxuA1 HIS 280 HD2 -0.06 -0.04 -0.21 -0.04 6.97 6.62 3dxuA1 HIS 280 HE1 -0.13 -0.18 -0.07 -0.04 7.75 7.32 3dxuA1 ALA 281 H -0.34 0.55 0.41 -0.55 8.40 8.47 3dxuA1 ALA 281 HA -0.30 0.32 0.44 -0.75 4.34 4.05 3dxuA1 ALA 281 HB3 -1.38 -0.02 -0.05 -0.04 1.41 -0.08 3dxuA1 GLY 282 H -0.10 0.60 0.33 -0.55 8.43 8.72 3dxuA1 GLY 282 HA2 -0.02 -0.00 0.45 -0.51 4.01 3.92 3dxuA1 GLY 282 HA3 -0.43 0.13 0.55 -0.51 4.01 3.75 3dxuA1 PHE 283 H -0.63 0.45 0.34 -0.55 8.34 7.95 3dxuA1 PHE 283 HA -0.15 0.31 0.87 -0.75 4.62 4.90 3dxuA1 PHE 283 HB2 -0.58 0.09 -0.02 -0.04 3.15 2.60 3dxuA1 PHE 283 HB3 -0.96 0.03 -0.23 -0.04 3.06 1.86 3dxuA1 PHE 283 HD2 -0.37 0.11 -0.32 -0.04 7.28 6.65 3dxuA1 PHE 283 HE2 0.04 -0.02 -0.15 -0.04 7.38 7.21 3dxuA1 PHE 283 HZ 0.02 -0.09 -0.08 -0.04 7.32 7.12 3dxuA1 ASN 284 H 0.12 0.55 0.19 -0.55 8.53 8.84 3dxuA1 ASN 284 HA 0.02 0.15 0.77 -0.75 4.76 4.94 3dxuA1 ASN 284 HB2 0.15 0.12 0.09 -0.04 2.88 3.20 3dxuA1 ASN 284 HB3 0.14 0.02 -0.10 -0.04 2.79 2.81 3dxuA1 ASN 284 HD21 0.48 -0.01 -0.23 -0.04 7.03 7.23 3dxuA1 ASN 284 HD22 0.20 -0.02 -0.10 -0.04 7.74 7.78 3dxuA1 HIS 285 H 0.22 0.77 0.16 -0.55 8.41 9.02 3dxuA1 HIS 285 HA 0.49 0.08 0.46 -0.75 4.63 4.90 3dxuA1 HIS 285 HB2 0.01 0.06 0.04 -0.04 3.26 3.32 3dxuA1 HIS 285 HB3 0.03 -0.03 0.04 -0.04 3.20 3.19 3dxuA1 HIS 285 HD2 -0.20 0.04 -0.26 -0.04 6.97 6.50 3dxuA1 HIS 285 HE1 -0.94 -0.09 -0.08 -0.04 7.75 6.60 3dxuA1 GLY 286 H 0.27 0.28 -0.43 -0.55 8.43 8.01 3dxuA1 GLY 286 HA2 0.32 -0.10 0.45 -0.51 4.01 4.17 3dxuA1 GLY 286 HA3 0.21 0.09 0.19 -0.51 4.01 4.00 3dxuA1 PHE 287 H 0.31 0.14 0.13 -0.55 8.34 8.37 3dxuA1 PHE 287 HA 0.19 0.38 0.46 -0.75 4.62 4.90 3dxuA1 PHE 287 HB2 0.09 0.04 0.16 -0.04 3.15 3.40 3dxuA1 PHE 287 HB3 0.09 -0.07 0.17 -0.04 3.06 3.21 3dxuA1 PHE 287 HD2 0.19 0.02 -0.03 -0.04 7.28 7.43 3dxuA1 PHE 287 HE2 0.29 -0.04 -0.11 -0.04 7.38 7.48 3dxuA1 PHE 287 HZ 0.24 -0.06 -0.12 -0.04 7.32 7.34 3dxuA1 ASN 288 H -0.32 0.42 0.34 -0.55 8.53 8.42 3dxuA1 ASN 288 HA -0.53 0.06 0.44 -0.75 4.76 3.97 3dxuA1 ASN 288 HB2 -0.19 0.08 0.18 -0.04 2.88 2.91 3dxuA1 ASN 288 HB3 -0.12 0.01 0.00 -0.04 2.79 2.64 3dxuA1 ASN 288 HD21 -0.04 -0.13 -0.21 -0.04 7.03 6.61 3dxuA1 ASN 288 HD22 -0.09 0.44 -0.27 -0.04 7.74 7.77 3dxuA1 CYS 289 H -0.26 0.57 0.31 -0.55 8.50 8.57 3dxuA1 CYS 289 HA -0.36 0.38 1.05 -0.75 4.58 4.90 3dxuA1 CYS 289 HB2 -0.10 0.04 -0.04 -0.04 2.97 2.82 3dxuA1 CYS 289 HB3 -0.15 -0.10 0.10 -0.04 2.97 2.77 3dxuA1 ALA 290 H -0.17 0.69 0.39 -0.55 8.40 8.76 3dxuA1 ALA 290 HA -0.08 0.14 1.19 -0.75 4.34 4.84 3dxuA1 ALA 290 HB3 -0.06 0.01 -0.06 -0.04 1.41 1.27 3dxuA1 GLU 291 H 0.09 0.73 0.44 -0.55 8.60 9.32 3dxuA1 GLU 291 HA 0.26 0.35 1.06 -0.75 4.29 5.20 3dxuA1 GLU 291 HB2 0.44 -0.07 0.03 -0.04 2.09 2.45 3dxuA1 GLU 291 HB3 0.39 -0.05 0.17 -0.04 1.99 2.47 3dxuA1 GLU 291 HG2 0.35 -0.00 -0.12 -0.04 2.34 2.53 3dxuA1 GLU 291 HG3 0.25 0.23 0.07 -0.04 2.34 2.84 3dxuA1 ALA 292 H 0.33 0.60 0.43 -0.55 8.40 9.21 3dxuA1 ALA 292 HA 0.23 0.34 1.13 -0.75 4.34 5.28 3dxuA1 ALA 292 HB3 0.19 -0.01 -0.11 -0.04 1.41 1.44 3dxuA1 ILE 293 H 0.18 0.53 0.39 -0.55 8.25 8.80 3dxuA1 ILE 293 HA 0.20 0.09 0.71 -0.75 4.18 4.43 3dxuA1 ILE 293 HB 0.09 -0.02 -0.22 -0.04 1.89 1.70 3dxuA1 ILE 293 HG12 0.06 0.17 0.02 -0.04 1.49 1.69 3dxuA1 ILE 293 HG13 0.10 0.07 -0.16 -0.04 1.21 1.18 3dxuA1 ILE 293 HG23 -0.00 0.03 -0.09 -0.04 0.93 0.82 3dxuA1 ILE 293 HD13 -0.02 -0.01 -0.20 -0.04 0.88 0.61 3dxuA1 ASN 294 H 0.11 0.10 0.14 -0.55 8.53 8.33 3dxuA1 ASN 294 HA 0.01 0.29 1.06 -0.75 4.76 5.36 3dxuA1 ASN 294 HB2 -0.03 -0.11 0.09 -0.04 2.88 2.79 3dxuA1 ASN 294 HB3 -0.17 0.06 0.06 -0.04 2.79 2.71 3dxuA1 ASN 294 HD21 0.06 -0.06 -0.08 -0.04 7.03 6.91 3dxuA1 ASN 294 HD22 -0.02 0.38 0.13 -0.04 7.74 8.19 3dxuA1 PHE 295 H -0.32 0.52 0.12 -0.55 8.34 8.11 3dxuA1 PHE 295 HA -0.21 0.08 0.46 -0.75 4.62 4.20 3dxuA1 PHE 295 HB2 -0.19 0.01 0.08 -0.04 3.15 3.01 3dxuA1 PHE 295 HB3 -0.18 0.09 -0.23 -0.04 3.06 2.70 3dxuA1 PHE 295 HD2 -0.22 0.07 -0.33 -0.04 7.28 6.76 3dxuA1 PHE 295 HE2 -0.48 0.02 -0.29 -0.04 7.38 6.59 3dxuA1 PHE 295 HZ -0.36 0.02 -0.13 -0.04 7.32 6.80 3dxuA1 ALA 296 H -0.05 0.23 0.11 -0.55 8.40 8.14 3dxuA1 ALA 296 HA -0.28 0.12 0.84 -0.75 4.34 4.26 3dxuA1 ALA 296 HB3 -0.38 0.03 -0.00 -0.04 1.41 1.01 3dxuA1 THR 297 H 0.26 0.14 0.18 -0.55 8.28 8.31 3dxuA1 THR 297 HA 0.06 0.24 0.58 -0.75 4.39 4.51 3dxuA1 THR 297 HB 0.04 0.08 0.18 -0.04 4.32 4.58 3dxuA1 THR 297 HG23 -0.26 0.02 -0.16 -0.04 1.22 0.78 3dxuA1 PRO 298 HA 0.14 0.13 0.51 -0.51 4.44 4.72 3dxuA1 PRO 298 HB2 0.06 0.04 0.05 -0.04 2.28 2.39 3dxuA1 PRO 298 HB3 0.06 0.11 0.11 -0.04 2.02 2.26 3dxuA1 PRO 298 HG2 0.04 0.07 0.07 -0.04 2.03 2.17 3dxuA1 PRO 298 HG3 0.06 0.09 0.05 -0.04 2.03 2.19 3dxuA1 PRO 298 HD2 0.05 0.10 0.19 -0.04 3.68 3.98 3dxuA1 PRO 298 HD3 0.05 0.12 0.17 -0.04 3.65 3.96 3dxuA1 ARG 299 H 0.17 0.06 -0.28 -0.55 8.46 7.85 3dxuA1 ARG 299 HA 0.10 0.13 0.32 -0.75 4.34 4.14 3dxuA1 ARG 299 HB2 0.10 -0.00 0.05 -0.04 1.90 2.00 3dxuA1 ARG 299 HB3 0.22 -0.02 -0.01 -0.04 1.80 1.95 3dxuA1 ARG 299 HG2 0.20 0.03 -0.05 -0.04 1.67 1.81 3dxuA1 ARG 299 HG3 0.07 0.03 0.03 -0.04 1.67 1.76 3dxuA1 ARG 299 HD2 -0.06 0.05 -0.03 -0.04 3.22 3.14 3dxuA1 ARG 299 HD3 -0.08 -0.01 -0.02 -0.04 3.22 3.06 3dxuA1 TRP 300 H 0.46 0.07 -0.24 -0.55 7.97 7.71 3dxuA1 TRP 300 HA 0.15 0.12 0.47 -0.75 4.62 4.61 3dxuA1 TRP 300 HB2 0.24 -0.04 0.17 -0.04 3.23 3.56 3dxuA1 TRP 300 HB3 0.14 0.08 0.17 -0.04 3.23 3.58 3dxuA1 TRP 300 HD1 -0.10 0.21 0.08 -0.04 7.22 7.37 3dxuA1 TRP 300 HE1 -0.06 0.49 -0.42 -0.04 10.20 10.17 3dxuA1 TRP 300 HE3 0.04 0.04 -0.13 -0.04 7.59 7.50 3dxuA1 TRP 300 HZ2 -0.15 0.08 -0.01 -0.04 7.44 7.31 3dxuA1 TRP 300 HZ3 0.07 -0.01 -0.07 -0.04 7.13 7.08 3dxuA1 TRP 300 HH2 -0.04 -0.00 -0.05 -0.04 7.19 7.05 3dxuA1 ILE 301 H 0.12 0.35 -0.34 -0.55 8.25 7.83 3dxuA1 ILE 301 HA -0.77 -0.00 0.20 -0.75 4.18 2.86 3dxuA1 ILE 301 HB -0.05 0.09 0.12 -0.04 1.89 2.01 3dxuA1 ILE 301 HG12 0.23 -0.06 0.04 -0.04 1.49 1.66 3dxuA1 ILE 301 HG13 0.08 0.03 0.06 -0.04 1.21 1.35 3dxuA1 ILE 301 HG23 -0.14 0.01 -0.12 -0.04 0.93 0.64 3dxuA1 ILE 301 HD13 0.14 -0.00 -0.05 -0.04 0.88 0.94 3dxuA1 ASP 302 H -0.16 0.19 -0.25 -0.55 8.40 7.64 3dxuA1 ASP 302 HA -0.24 0.07 0.35 -0.75 4.63 4.06 3dxuA1 ASP 302 HB2 -0.20 0.06 0.07 -0.04 2.71 2.60 3dxuA1 ASP 302 HB3 -0.27 0.02 -0.03 -0.04 2.70 2.38 3dxuA1 TYR 303 H -0.13 0.19 -0.14 -0.55 8.29 7.65 3dxuA1 TYR 303 HA -0.21 0.04 0.60 -0.75 4.56 4.24 3dxuA1 TYR 303 HB2 -0.25 0.08 0.18 -0.04 3.06 3.03 3dxuA1 TYR 303 HB3 -0.08 0.00 -0.02 -0.04 2.98 2.85 3dxuA1 TYR 303 HD2 -0.07 0.03 -0.00 -0.04 7.15 7.07 3dxuA1 TYR 303 HE2 0.01 -0.01 -0.06 -0.04 6.85 6.74 3dxuA1 GLY 304 H -1.18 0.51 -0.05 -0.55 8.43 7.17 3dxuA1 GLY 304 HA2 -0.14 0.16 0.47 -0.51 4.01 3.98 3dxuA1 GLY 304 HA3 -1.01 -0.04 0.28 -0.51 4.01 2.72 3dxuA1 LYS 305 H -0.37 0.36 -0.21 -0.55 8.42 7.66 3dxuA1 LYS 305 HA -0.15 0.09 0.47 -0.75 4.32 3.98 3dxuA1 LYS 305 HB2 -0.19 0.08 0.04 -0.04 1.87 1.76 3dxuA1 LYS 305 HB3 -0.13 -0.01 0.06 -0.04 1.79 1.67 3dxuA1 LYS 305 HG2 -0.14 0.04 0.10 -0.04 1.46 1.42 3dxuA1 LYS 305 HG3 -0.25 0.15 0.07 -0.04 1.46 1.39 3dxuA1 LYS 305 HD2 -0.16 -0.04 0.01 -0.04 1.69 1.45 3dxuA1 LYS 305 HD3 -0.12 -0.01 0.02 -0.04 1.68 1.53 3dxuA1 LYS 305 HE2 -0.09 0.03 -0.00 -0.04 2.99 2.88 3dxuA1 LYS 305 HE3 -0.13 -0.04 -0.10 -0.04 2.99 2.67 3dxuA1 MET 306 H -0.18 0.31 -0.35 -0.55 8.47 7.69 3dxuA1 MET 306 HA -0.10 0.13 0.79 -0.75 4.52 4.59 3dxuA1 MET 306 HB2 -0.19 0.02 0.05 -0.04 2.15 1.99 3dxuA1 MET 306 HB3 -0.15 -0.09 0.13 -0.04 2.03 1.88 3dxuA1 MET 306 HG2 -0.15 -0.04 -0.09 -0.04 2.63 2.32 3dxuA1 MET 306 HG3 -0.21 0.36 0.09 -0.04 2.56 2.75 3dxuA1 MET 306 HE3 -0.36 -0.01 -0.05 -0.04 2.10 1.64 3dxuA1 ALA 307 H -0.08 0.28 -0.37 -0.55 8.40 7.68 3dxuA1 ALA 307 HA -0.02 -0.07 0.24 -0.75 4.34 3.74 3dxuA1 ALA 307 HB3 0.04 0.03 -0.06 -0.04 1.41 1.38 3dxuA1 SER 308 H 0.04 0.03 0.16 -0.55 8.46 8.14 3dxuA1 SER 308 HA 0.04 0.13 0.51 -0.75 4.49 4.41 3dxuA1 SER 308 HB2 0.11 -0.07 0.07 -0.04 3.95 4.02 3dxuA1 SER 308 HB3 0.09 -0.02 -0.01 -0.04 3.93 3.95 3dxuA1 GLN 309 H 0.09 0.22 0.12 -0.55 8.47 8.36 3dxuA1 GLN 309 HA 0.14 0.15 0.89 -0.75 4.36 4.79 3dxuA1 GLN 309 HB2 0.16 -0.04 -0.02 -0.04 2.15 2.21 3dxuA1 GLN 309 HB3 0.34 0.07 -0.10 -0.04 2.02 2.29 3dxuA1 GLN 309 HG2 -0.02 0.13 -0.21 -0.04 2.40 2.26 3dxuA1 GLN 309 HG3 -0.16 -0.03 -0.09 -0.04 2.39 2.07 3dxuA1 GLN 309 HE21 -0.08 -0.15 -0.09 -0.04 6.97 6.62 3dxuA1 GLN 309 HE22 -0.10 0.15 -0.14 -0.04 7.69 7.56 3dxuA1 CYS 310 H 0.24 0.17 0.08 -0.55 8.50 8.45 3dxuA1 CYS 310 HA 0.19 0.02 0.72 -0.75 4.58 4.76 3dxuA1 CYS 310 HB2 0.25 0.13 0.03 -0.04 2.97 3.34 3dxuA1 CYS 310 HB3 0.25 0.06 0.10 -0.04 2.97 3.34 3dxuA1 SER 311 H 0.15 0.16 0.08 -0.55 8.46 8.31 3dxuA1 SER 311 HA 0.04 0.27 0.55 -0.75 4.49 4.60 3dxuA1 SER 311 HB2 0.07 0.02 0.02 -0.04 3.95 4.01 3dxuA1 SER 311 HB3 0.04 0.17 0.15 -0.04 3.93 4.25 3dxuA1 CYS 312 H 0.14 -0.04 0.05 -0.55 8.50 8.11 3dxuA1 CYS 312 HA 0.07 0.19 0.47 -0.75 4.58 4.55 3dxuA1 CYS 312 HB2 0.02 -0.14 -0.08 -0.04 2.97 2.74 3dxuA1 CYS 312 HB3 0.15 0.25 0.07 -0.04 2.97 3.40 3dxuA1 GLY 313 H 0.00 -0.03 -0.84 -0.55 8.43 7.02 3dxuA1 GLY 313 HA2 -0.06 0.45 0.38 -0.51 4.01 4.27 3dxuA1 GLY 313 HA3 -0.04 0.22 0.63 -0.51 4.01 4.30 3dxuA1 GLU 314 H -0.09 0.17 -0.41 -0.55 8.60 7.73 3dxuA1 GLU 314 HA -0.12 0.10 0.14 -0.75 4.29 3.66 3dxuA1 GLU 314 HB2 -0.38 -0.02 0.01 -0.04 2.09 1.66 3dxuA1 GLU 314 HB3 -0.97 -0.05 -0.09 -0.04 1.99 0.84 3dxuA1 GLU 314 HG2 -0.64 -0.01 -0.05 -0.04 2.34 1.59 3dxuA1 GLU 314 HG3 -0.24 0.09 -0.03 -0.04 2.34 2.12 3dxuA1 ALA 315 H 0.05 -0.09 -0.24 -0.55 8.40 7.58 3dxuA1 ALA 315 HA 0.10 0.18 0.30 -0.75 4.34 4.16 3dxuA1 ALA 315 HB3 0.22 -0.04 -0.06 -0.04 1.41 1.49 3dxuA1 ARG 316 H 0.02 0.33 -0.18 -0.55 8.46 8.07 3dxuA1 ARG 316 HA -0.00 -0.06 0.31 -0.75 4.34 3.83 3dxuA1 ARG 316 HB2 0.03 0.03 0.12 -0.04 1.90 2.04 3dxuA1 ARG 316 HB3 0.01 -0.03 0.05 -0.04 1.80 1.79 3dxuA1 ARG 316 HG2 -0.02 0.26 -0.15 -0.04 1.67 1.71 3dxuA1 ARG 316 HG3 -0.01 0.24 -0.35 -0.04 1.67 1.51 3dxuA1 ARG 316 HD2 -0.01 -0.01 -0.06 -0.04 3.22 3.11 3dxuA1 ARG 316 HD3 -0.02 -0.06 -0.13 -0.04 3.22 2.97 3dxuA1 VAL 317 H 0.12 -0.00 -0.05 -0.55 8.24 7.75 3dxuA1 VAL 317 HA 0.15 0.36 0.55 -0.75 4.13 4.44 3dxuA1 VAL 317 HB 0.43 0.00 0.13 -0.04 2.12 2.64 3dxuA1 VAL 317 HG13 0.21 -0.07 0.13 -0.04 0.97 1.19 3dxuA1 VAL 317 HG23 0.28 0.03 -0.10 -0.04 0.95 1.12 3dxuA1 THR 318 H 0.28 0.07 0.18 -0.55 8.28 8.26 3dxuA1 PHE 319 H 0.34 0.24 0.20 -0.55 8.34 8.57 3dxuA1 PHE 319 HA 0.14 0.18 0.37 -0.75 4.62 4.55 3dxuA1 PHE 319 HB2 0.09 0.02 0.15 -0.04 3.15 3.38 3dxuA1 PHE 319 HB3 0.11 -0.03 0.10 -0.04 3.06 3.20 3dxuA1 PHE 319 HD2 0.08 -0.04 -0.07 -0.04 7.28 7.21 3dxuA1 PHE 319 HE2 0.03 0.06 -0.02 -0.04 7.38 7.41 3dxuA1 PHE 319 HZ 0.02 0.05 -0.01 -0.04 7.32 7.33 3dxuA1 SER 320 H 0.26 0.12 -0.10 -0.55 8.46 8.19 3dxuA1 SER 320 HA 0.18 0.07 0.25 -0.75 4.49 4.23 3dxuA1 SER 320 HB2 0.24 0.03 0.01 -0.04 3.95 4.19 3dxuA1 SER 320 HB3 0.29 0.01 0.03 -0.04 3.93 4.21 3dxuA1 MET 321 H 0.31 0.33 -0.56 -0.55 8.47 8.01 3dxuA1 MET 321 HA 0.47 0.12 0.56 -0.75 4.52 4.92 3dxuA1 MET 321 HB2 0.31 -0.07 0.09 -0.04 2.15 2.44 3dxuA1 MET 321 HB3 0.26 0.08 -0.06 -0.04 2.03 2.26 3dxuA1 MET 321 HG2 0.06 0.01 0.03 -0.04 2.63 2.69 3dxuA1 MET 321 HG3 0.17 -0.01 -0.05 -0.04 2.56 2.63 3dxuA1 MET 321 HE3 0.05 0.03 -0.00 -0.04 2.10 2.14 3dxuA1 ASP 322 H 0.26 0.51 -0.17 -0.55 8.40 8.46 3dxuA1 ASP 322 HA 0.41 0.06 0.28 -0.75 4.63 4.63 3dxuA1 ASP 322 HB2 0.11 0.07 0.16 -0.04 2.71 3.01 3dxuA1 ASP 322 HB3 0.07 -0.00 0.13 -0.04 2.70 2.86 3dxuA1 ALA 323 H -0.05 0.22 -0.21 -0.55 8.40 7.81 3dxuA1 ALA 323 HA -0.16 0.05 0.26 -0.75 4.34 3.74 3dxuA1 ALA 323 HB3 -0.27 0.02 0.03 -0.04 1.41 1.15 3dxuA1 PHE 324 H -0.15 0.22 -0.43 -0.55 8.34 7.42 3dxuA1 PHE 324 HA 0.04 0.04 0.43 -0.75 4.62 4.37 3dxuA1 PHE 324 HB2 0.01 0.08 0.06 -0.04 3.15 3.26 3dxuA1 PHE 324 HB3 0.17 0.04 -0.02 -0.04 3.06 3.21 3dxuA1 PHE 324 HD2 0.18 0.03 -0.00 -0.04 7.28 7.45 3dxuA1 PHE 324 HE2 0.07 -0.01 -0.14 -0.04 7.38 7.26 3dxuA1 PHE 324 HZ 0.00 -0.20 -0.29 -0.04 7.32 6.79 3dxuA1 VAL 325 H -0.14 0.49 -0.10 -0.55 8.24 7.94 3dxuA1 VAL 325 HA -0.14 0.11 0.43 -0.75 4.13 3.79 3dxuA1 VAL 325 HB -0.50 0.05 0.07 -0.04 2.12 1.71 3dxuA1 VAL 325 HG13 -0.14 -0.00 -0.16 -0.04 0.97 0.63 3dxuA1 VAL 325 HG23 -1.07 0.02 -0.04 -0.04 0.95 -0.17 3dxuA1 ARG 326 H -0.15 0.55 -0.13 -0.55 8.46 8.18 3dxuA1 ARG 326 HA -0.69 -0.02 0.17 -0.75 4.34 3.04 3dxuA1 ARG 326 HB2 -0.41 0.12 0.03 -0.04 1.90 1.60 3dxuA1 ARG 326 HB3 -0.28 0.04 0.05 -0.04 1.80 1.57 3dxuA1 ARG 326 HG2 -0.41 0.02 -0.07 -0.04 1.67 1.16 3dxuA1 ARG 326 HG3 -1.38 -0.03 -0.00 -0.04 1.67 0.21 3dxuA1 ARG 326 HD2 -0.22 -0.02 -0.04 -0.04 3.22 2.90 3dxuA1 ARG 326 HD3 -0.25 -0.03 -0.08 -0.04 3.22 2.83 3dxuA1 ILE 327 H -0.13 0.44 -0.22 -0.55 8.25 7.80 3dxuA1 ILE 327 HA -0.09 0.08 0.45 -0.75 4.18 3.86 3dxuA1 ILE 327 HB -0.04 0.02 0.05 -0.04 1.89 1.87 3dxuA1 ILE 327 HG12 -0.13 0.13 0.03 -0.04 1.49 1.48 3dxuA1 ILE 327 HG13 -0.08 -0.04 -0.09 -0.04 1.21 0.96 3dxuA1 ILE 327 HG23 -0.03 -0.01 -0.13 -0.04 0.93 0.72 3dxuA1 ILE 327 HD13 -0.10 -0.01 -0.14 -0.04 0.88 0.59 3dxuA1 LEU 328 H -0.02 0.43 -0.10 -0.55 8.37 8.13 3dxuA1 LEU 328 HA -0.05 0.06 0.53 -0.75 4.35 4.14 3dxuA1 LEU 328 HB2 -0.00 0.27 0.08 -0.04 1.64 1.95 3dxuA1 LEU 328 HB3 -0.10 -0.03 -0.06 -0.04 1.64 1.40 3dxuA1 LEU 328 HG 0.10 -0.07 -0.00 -0.04 1.64 1.63 3dxuA1 LEU 328 HD13 -0.19 -0.02 -0.10 -0.04 0.93 0.59 3dxuA1 LEU 328 HD23 -0.06 -0.01 -0.08 -0.04 0.89 0.70 3dxuA1 GLN 329 H -0.05 0.48 -0.29 -0.55 8.47 8.07 3dxuA1 GLN 329 HA -0.03 0.16 0.89 -0.75 4.36 4.63 3dxuA1 GLN 329 HB2 -0.04 -0.05 0.14 -0.04 2.15 2.16 3dxuA1 GLN 329 HB3 -0.02 -0.15 0.13 -0.04 2.02 1.94 3dxuA1 GLN 329 HG2 -0.06 0.28 -0.08 -0.04 2.40 2.50 3dxuA1 GLN 329 HG3 -0.06 -0.09 -0.34 -0.04 2.39 1.85 3dxuA1 GLN 329 HE21 -0.04 0.26 -0.08 -0.04 6.97 7.06 3dxuA1 GLN 329 HE22 -0.08 -0.05 -0.55 -0.04 7.69 6.97 3dxuA1 PRO 330 HA 0.01 0.09 0.38 -0.51 4.44 4.41 3dxuA1 PRO 330 HB2 0.00 -0.06 -0.01 -0.04 2.28 2.17 3dxuA1 PRO 330 HB3 -0.04 0.15 0.14 -0.04 2.02 2.22 3dxuA1 PRO 330 HG2 -0.01 -0.08 0.05 -0.04 2.03 1.95 3dxuA1 PRO 330 HG3 -0.03 0.09 0.04 -0.04 2.03 2.09 3dxuA1 PRO 330 HD2 -0.03 0.18 -0.15 -0.04 3.68 3.63 3dxuA1 PRO 330 HD3 -0.05 0.30 -0.41 -0.04 3.65 3.45 3dxuA1 GLU 331 H 0.02 0.19 -0.23 -0.55 8.60 8.03 3dxuA1 GLU 331 HA 0.05 0.07 0.51 -0.75 4.29 4.16 3dxuA1 GLU 331 HB2 0.01 0.02 0.08 -0.04 2.09 2.16 3dxuA1 GLU 331 HB3 0.02 0.05 -0.01 -0.04 1.99 2.01 3dxuA1 GLU 331 HG2 0.03 -0.03 0.08 -0.04 2.34 2.39 3dxuA1 GLU 331 HG3 0.02 0.01 0.01 -0.04 2.34 2.33 3dxuA1 ARG 332 H 0.06 0.38 -0.24 -0.55 8.46 8.10 3dxuA1 ARG 332 HA 0.09 0.06 0.52 -0.75 4.34 4.25 3dxuA1 ARG 332 HB2 0.04 0.22 0.07 -0.04 1.90 2.19 3dxuA1 ARG 332 HB3 0.08 -0.07 0.06 -0.04 1.80 1.83 3dxuA1 ARG 332 HG2 0.05 -0.04 -0.03 -0.04 1.67 1.61 3dxuA1 ARG 332 HG3 0.03 -0.04 -0.03 -0.04 1.67 1.59 3dxuA1 ARG 332 HD2 0.00 0.10 -0.02 -0.04 3.22 3.25 3dxuA1 ARG 332 HD3 0.04 -0.09 -0.02 -0.04 3.22 3.12 3dxuA1 TYR 333 H 0.21 0.35 -0.55 -0.55 8.29 7.75 3dxuA1 TYR 333 HA 0.18 0.03 0.08 -0.75 4.56 4.09 3dxuA1 TYR 333 HB2 0.03 0.17 -0.11 -0.04 3.06 3.11 3dxuA1 TYR 333 HB3 0.06 0.13 0.12 -0.04 2.98 3.24 3dxuA1 TYR 333 HD2 0.08 0.00 -0.13 -0.04 7.15 7.06 3dxuA1 TYR 333 HE2 0.16 -0.01 -0.03 -0.04 6.85 6.94 3dxuA1 ASP 334 H 0.13 0.24 -0.06 -0.55 8.40 8.17 3dxuA1 ASP 334 HA -0.13 0.05 0.35 -0.75 4.63 4.15 3dxuA1 ASP 334 HB2 0.04 0.02 0.10 -0.04 2.71 2.84 3dxuA1 ASP 334 HB3 0.01 0.02 -0.03 -0.04 2.70 2.65 3dxuA1 LEU 335 H 0.05 0.16 -0.16 -0.55 8.37 7.87 3dxuA1 LEU 335 HA 0.01 0.05 0.48 -0.75 4.35 4.13 3dxuA1 LEU 335 HB2 0.05 -0.01 0.07 -0.04 1.64 1.71 3dxuA1 LEU 335 HB3 0.09 0.08 0.04 -0.04 1.64 1.80 3dxuA1 LEU 335 HG 0.07 0.00 -0.24 -0.04 1.64 1.43 3dxuA1 LEU 335 HD13 0.03 -0.00 0.01 -0.04 0.93 0.93 3dxuA1 LEU 335 HD23 0.08 0.00 -0.05 -0.04 0.89 0.88 3dxuA1 TRP 336 H 0.23 0.53 -0.17 -0.55 7.97 8.01 3dxuA1 TRP 336 HA -0.01 0.02 0.52 -0.75 4.62 4.40 3dxuA1 TRP 336 HB2 0.03 0.08 0.07 -0.04 3.23 3.36 3dxuA1 TRP 336 HB3 -0.05 0.09 0.13 -0.04 3.23 3.35 3dxuA1 TRP 336 HD1 0.05 0.06 -0.04 -0.04 7.22 7.25 3dxuA1 TRP 336 HE1 0.08 -0.06 -0.01 -0.04 10.20 10.17 3dxuA1 TRP 336 HE3 -0.13 0.09 -0.07 -0.04 7.59 7.43 3dxuA1 TRP 336 HZ2 0.09 -0.09 -0.07 -0.04 7.44 7.33 3dxuA1 TRP 336 HZ3 0.08 -0.04 -0.02 -0.04 7.13 7.10 3dxuA1 TRP 336 HH2 0.05 -0.05 -0.16 -0.04 7.19 6.98 3dxuA1 LYS 337 H -0.07 0.76 -0.03 -0.55 8.42 8.52 3dxuA1 LYS 337 HA -0.59 -0.03 0.30 -0.75 4.32 3.24 3dxuA1 LYS 337 HB2 -0.47 0.22 0.17 -0.04 1.87 1.75 3dxuA1 LYS 337 HB3 -0.26 -0.01 -0.05 -0.04 1.79 1.42 3dxuA1 LYS 337 HG2 -0.29 -0.04 0.02 -0.04 1.46 1.11 3dxuA1 LYS 337 HG3 -0.61 -0.03 -0.03 -0.04 1.46 0.75 3dxuA1 LYS 337 HD2 -0.13 -0.01 -0.03 -0.04 1.69 1.47 3dxuA1 LYS 337 HD3 -0.25 0.02 0.04 -0.04 1.68 1.44 3dxuA1 LYS 337 HE2 -0.08 -0.03 -0.00 -0.04 2.99 2.84 3dxuA1 LYS 337 HE3 -0.05 -0.03 -0.02 -0.04 2.99 2.86 3dxuA1 ARG 338 H -0.15 0.43 -0.27 -0.55 8.46 7.91 3dxuA1 ARG 338 HA -0.13 0.05 0.63 -0.75 4.34 4.13 3dxuA1 ARG 338 HB2 -0.06 -0.06 0.10 -0.04 1.90 1.83 3dxuA1 ARG 338 HB3 -0.07 0.02 0.08 -0.04 1.80 1.79 3dxuA1 ARG 338 HG2 -0.04 0.06 0.17 -0.04 1.67 1.81 3dxuA1 ARG 338 HG3 -0.05 0.07 -0.18 -0.04 1.67 1.48 3dxuA1 ARG 338 HD2 -0.01 -0.04 -0.01 -0.04 3.22 3.13 3dxuA1 ARG 338 HD3 -0.02 -0.01 -0.03 -0.04 3.22 3.12 3dxuA1 GLY 339 H -0.19 0.43 -0.14 -0.55 8.43 7.99 3dxuA1 GLY 339 HA2 -0.09 0.11 0.59 -0.51 4.01 4.12 3dxuA1 GLY 339 HA3 -0.14 -0.02 0.37 -0.51 4.01 3.71 3dxuA1 GLN 340 H -0.45 0.35 -0.30 -0.55 8.47 7.52 3dxuA1 GLN 340 HA -0.29 -0.01 0.40 -0.75 4.36 3.71 3dxuA1 GLN 340 HB2 -0.50 0.38 0.10 -0.04 2.15 2.09 3dxuA1 GLN 340 HB3 -0.34 -0.08 0.05 -0.04 2.02 1.61 3dxuA1 GLN 340 HG2 -1.56 0.14 -0.04 -0.04 2.40 0.89 3dxuA1 GLN 340 HG3 -1.62 -0.08 -0.06 -0.04 2.39 0.59 3dxuA1 GLN 340 HE21 0.02 -0.03 -0.22 -0.04 6.97 6.70 3dxuA1 GLN 340 HE22 -0.31 0.01 -0.08 -0.04 7.69 7.27 3dxuA1 ASP 341 H -0.15 0.20 -0.93 -0.55 8.40 6.97 3dxuA1 ASP 341 HA -0.05 0.14 0.53 -0.75 4.63 4.48 3dxuA1 ASP 341 HB2 -0.06 0.05 0.07 -0.04 2.71 2.72 3dxuA1 ASP 341 HB3 -0.04 -0.06 0.05 -0.04 2.70 2.61