============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 62 rings ring int. center anis. iso. PHE 10 1.000 -18.177 -10.169 14.917 -99.200 -91.000 HIS 15 0.900 -28.238 -14.540 17.582 -99.200 -91.000 TYR 18 0.840 -20.800 -18.354 15.453 -99.200 -91.000 PHE 26 1.000 -24.799 -22.135 -2.943 -99.200 -91.000 PHE 27 1.000 -21.353 -21.259 4.255 -99.200 -91.000 PHE 33 1.000 -9.302 -8.343 -1.722 -99.200 -91.000 PHE 49 1.000 2.873 -20.932 -20.780 -99.200 -91.000 TYR 56 0.840 2.047 -19.056 -3.064 -99.200 -91.000 HIS 62 0.900 5.655 -7.521 -6.642 -99.200 -91.000 PHE 66 1.000 -1.752 -3.317 -1.912 -99.200 -91.000 PHE 69 1.000 -10.833 -1.633 2.456 -99.200 -91.000 PHE 71 1.000 -15.396 -13.024 4.078 -99.200 -91.000 PHE 76 1.000 -27.145 -17.965 -2.467 -99.200 -91.000 TYR 78 0.840 -33.961 -26.400 -4.001 -99.200 -91.000 HIS 80 0.900 -35.265 -30.806 -1.591 -99.200 -91.000 HIS 85 0.900 -30.900 -22.466 -3.989 -99.200 -91.000 PHE 90 1.000 -25.256 -12.582 7.686 -99.200 -91.000 PHE 92 1.000 -19.808 -10.724 8.629 -99.200 -91.000 TYR 93 0.840 -18.621 -1.773 6.038 -99.200 -91.000 PHE 95 1.000 -8.545 -0.154 11.489 -99.200 -91.000 PHE 99 1.000 -7.506 -7.014 23.418 -99.200 -91.000 PHE 108 1.000 -4.466 -0.589 6.790 -99.200 -91.000 PHE 117 1.000 -14.173 0.503 -9.278 -99.200 -91.000 PHE 123 1.000 -15.395 0.622 1.134 -99.200 -91.000 PHE 125 1.000 -12.842 4.751 1.290 -99.200 -91.000 PHE 129 1.000 -9.353 2.991 6.727 -99.200 -91.000 TYR 135 0.840 -7.952 -8.827 11.176 -99.200 -91.000 PHE 159 1.000 -14.686 -11.128 9.359 -99.200 -91.000 HIS 164 0.900 -10.857 -19.139 13.345 -99.200 -91.000 HIS 176 0.900 -16.615 -13.780 -11.358 -99.200 -91.000 HIS 184 0.900 -5.601 -9.806 -0.387 -99.200 -91.000 HIS 187 0.900 -0.411 -12.253 4.354 -99.200 -91.000 PHE 189 1.000 -9.711 -12.434 8.223 -99.200 -91.000 TYR 190 0.840 -7.726 -19.747 9.070 -99.200 -91.000 PHE 200 1.000 -2.495 -20.477 -1.055 -99.200 -91.000 PHE 208 1.000 -11.877 -20.752 3.442 -99.200 -91.000 PHE 223 1.000 -21.598 -24.211 -17.565 -99.200 -91.000 PHE 244 1.000 -26.889 -20.489 -19.512 -99.200 -91.000 HIS 254 0.900 -18.789 -3.122 -6.337 -99.200 -91.000 TYR 258 0.840 -25.609 -6.721 -6.218 -99.200 -91.000 TYR 261 0.840 -28.867 -12.196 -3.803 -99.200 -91.000 PHE 267 1.000 -23.117 -23.570 -7.119 -99.200 -91.000 TYR 273 0.840 -26.813 -25.330 -20.120 -99.200 -91.000 PHE 282 1.000 -16.887 -26.822 -13.422 -99.200 -91.000 PHE 283 1.000 -17.114 -29.392 -5.426 -99.200 -91.000 PHE 287 1.000 -10.701 -17.611 -14.774 -99.200 -91.000 TYR 293 0.840 -7.574 -26.196 -14.200 -99.200 -91.000 HIS 307 0.900 1.598 -24.297 -29.091 -99.200 -91.000 HIS 310 0.900 9.006 -10.200 -25.718 -99.200 -91.000 PHE 313 1.000 4.522 -4.091 -30.027 -99.200 -91.000 TRP 317 1.040 4.093 -0.922 -34.553 -99.200 -91.000 TRP6 317 1.020 4.855 -3.100 -35.063 -99.200 -91.000 TYR 323 0.840 -5.698 -10.054 -34.408 -99.200 -91.000 PHE 326 1.000 3.330 -11.660 -35.481 -99.200 -91.000 PHE 329 1.000 3.629 -16.506 -39.380 -99.200 -91.000 TRP 336 1.040 -2.167 -5.574 -26.675 -99.200 -91.000 TRP6 336 1.020 -0.487 -4.289 -27.714 -99.200 -91.000 PHE 343 1.000 4.556 -13.173 -23.128 -99.200 -91.000 TYR 361 0.840 15.829 -11.041 -44.635 -99.200 -91.000 TYR 365 0.840 8.692 -7.161 -37.153 -99.200 -91.000 TYR 370 0.840 7.466 -18.599 -22.348 -99.200 -91.000 TYR 373 0.840 16.785 -17.861 -19.932 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d45B1 GLY 901 HA2 -0.09 -0.04 1.34 -0.51 4.01 4.71 3d45B1 GLY 901 HA3 -0.14 -0.01 0.64 -0.51 4.01 3.98 3d45B1 PRO 900 HA -0.24 0.12 0.24 -0.51 4.44 4.05 3d45B1 PRO 900 HB2 -0.10 0.03 -0.37 -0.04 2.28 1.80 3d45B1 PRO 900 HB3 -0.12 -0.08 -0.63 -0.04 2.02 1.15 3d45B1 PRO 900 HG2 -0.02 -0.19 -0.16 -0.04 2.03 1.61 3d45B1 PRO 900 HG3 -0.03 0.02 -0.25 -0.04 2.03 1.72 3d45B1 PRO 900 HD2 -0.04 0.02 -0.08 -0.04 3.68 3.53 3d45B1 PRO 900 HD3 -0.04 0.44 -0.06 -0.04 3.65 3.96 3d45B1 MET 1 H -0.36 0.41 0.33 -0.55 8.47 8.31 3d45B1 MET 1 HA -0.11 0.15 0.77 -0.75 4.52 4.57 3d45B1 MET 1 HB2 -0.18 -0.01 0.18 -0.04 2.15 2.10 3d45B1 MET 1 HB3 -0.04 0.01 -0.10 -0.04 2.03 1.87 3d45B1 MET 1 HG2 -0.08 0.02 0.07 -0.04 2.63 2.60 3d45B1 MET 1 HG3 -0.21 0.03 0.07 -0.04 2.56 2.41 3d45B1 MET 1 HE3 0.04 0.00 -0.01 -0.04 2.10 2.10 3d45B1 GLU 2 H -0.04 0.19 0.08 -0.55 8.60 8.28 3d45B1 GLU 2 HA 0.01 0.15 0.68 -0.75 4.29 4.38 3d45B1 GLU 2 HB2 -0.01 -0.02 0.20 -0.04 2.09 2.23 3d45B1 GLU 2 HB3 0.06 0.00 0.02 -0.04 1.99 2.04 3d45B1 GLU 2 HG2 -0.02 0.02 -0.11 -0.04 2.34 2.19 3d45B1 GLU 2 HG3 -0.02 0.01 0.01 -0.04 2.34 2.31 3d45B1 ILE 3 H -0.10 0.48 0.19 -0.55 8.25 8.27 3d45B1 ILE 3 HA 0.05 0.10 0.81 -0.75 4.18 4.39 3d45B1 ILE 3 HB -0.36 -0.03 0.07 -0.04 1.89 1.53 3d45B1 ILE 3 HG12 -0.30 -0.03 -0.13 -0.04 1.49 0.98 3d45B1 ILE 3 HG13 -0.19 0.01 -0.08 -0.04 1.21 0.91 3d45B1 ILE 3 HG23 0.37 0.03 -0.11 -0.04 0.93 1.18 3d45B1 ILE 3 HD13 0.04 -0.00 -0.38 -0.04 0.88 0.50 3d45B1 ILE 4 H 0.09 0.11 0.13 -0.55 8.25 8.02 3d45B1 ILE 4 HA 0.12 0.31 0.96 -0.75 4.18 4.81 3d45B1 ILE 4 HB -0.02 0.13 0.27 -0.04 1.89 2.23 3d45B1 ILE 4 HG12 0.02 0.10 0.04 -0.04 1.49 1.61 3d45B1 ILE 4 HG13 0.04 -0.27 -0.14 -0.04 1.21 0.80 3d45B1 ILE 4 HG23 -0.06 0.01 -0.18 -0.04 0.93 0.65 3d45B1 ILE 4 HD13 -0.04 0.01 0.02 -0.04 0.88 0.83 3d45B1 ARG 5 H 0.04 0.78 0.26 -0.55 8.46 8.99 3d45B1 ARG 5 HA 0.07 0.05 0.44 -0.75 4.34 4.14 3d45B1 ARG 5 HB2 0.05 0.33 -0.05 -0.04 1.90 2.19 3d45B1 ARG 5 HB3 0.05 -0.18 0.21 -0.04 1.80 1.83 3d45B1 ARG 5 HG2 0.07 -0.10 -0.03 -0.04 1.67 1.56 3d45B1 ARG 5 HG3 0.06 0.04 0.12 -0.04 1.67 1.85 3d45B1 ARG 5 HD2 0.07 -0.09 0.05 -0.04 3.22 3.21 3d45B1 ARG 5 HD3 0.09 -0.02 0.05 -0.04 3.22 3.29 3d45B1 SER 6 H 0.05 0.14 0.02 -0.55 8.46 8.13 3d45B1 SER 6 HA 0.06 0.09 0.30 -0.75 4.49 4.19 3d45B1 SER 6 HB2 0.03 0.02 0.09 -0.04 3.95 4.05 3d45B1 SER 6 HB3 0.03 0.04 0.13 -0.04 3.93 4.09 3d45B1 ASN 7 H 0.09 0.15 -0.57 -0.55 8.53 7.66 3d45B1 ASN 7 HA 0.06 0.19 0.97 -0.75 4.76 5.22 3d45B1 ASN 7 HB2 0.03 0.00 0.14 -0.04 2.88 3.02 3d45B1 ASN 7 HB3 0.03 -0.01 -0.08 -0.04 2.79 2.69 3d45B1 ASN 7 HD21 0.02 0.26 0.10 -0.04 7.03 7.37 3d45B1 ASN 7 HD22 0.02 -0.02 0.05 -0.04 7.74 7.74 3d45B1 PHE 8 H 0.24 0.54 0.00 -0.55 8.34 8.58 3d45B1 PHE 8 HA 0.07 0.03 0.48 -0.75 4.62 4.44 3d45B1 PHE 8 HB2 0.09 0.23 0.17 -0.04 3.15 3.60 3d45B1 PHE 8 HB3 0.06 0.00 0.25 -0.04 3.06 3.33 3d45B1 PHE 8 HD2 0.14 -0.00 -0.03 -0.04 7.28 7.34 3d45B1 PHE 8 HE2 0.09 0.03 -0.06 -0.04 7.38 7.40 3d45B1 PHE 8 HZ -0.12 0.01 -0.08 -0.04 7.32 7.09 3d45B1 LYS 9 H 0.16 0.23 0.03 -0.55 8.42 8.28 3d45B1 LYS 9 HA -0.16 0.08 0.27 -0.75 4.32 3.75 3d45B1 LYS 9 HB2 0.03 -0.01 0.10 -0.04 1.87 1.95 3d45B1 LYS 9 HB3 -0.00 0.03 0.02 -0.04 1.79 1.80 3d45B1 LYS 9 HG2 0.12 0.06 0.06 -0.04 1.46 1.65 3d45B1 LYS 9 HG3 0.21 -0.02 0.13 -0.04 1.46 1.74 3d45B1 LYS 9 HD2 0.09 0.04 0.04 -0.04 1.69 1.82 3d45B1 LYS 9 HD3 0.08 0.02 0.05 -0.04 1.68 1.79 3d45B1 LYS 9 HE2 0.04 0.02 0.01 -0.04 2.99 3.02 3d45B1 LYS 9 HE3 0.03 -0.02 0.01 -0.04 2.99 2.97 3d45B1 ILE 10 H -0.01 0.11 -0.25 -0.55 8.25 7.54 3d45B1 ILE 10 HA -0.09 0.08 0.36 -0.75 4.18 3.78 3d45B1 ILE 10 HB -0.04 0.00 0.10 -0.04 1.89 1.91 3d45B1 ILE 10 HG12 0.01 0.09 -0.13 -0.04 1.49 1.42 3d45B1 ILE 10 HG13 0.01 -0.01 -0.23 -0.04 1.21 0.93 3d45B1 ILE 10 HG23 0.00 -0.00 0.04 -0.04 0.93 0.93 3d45B1 ILE 10 HD13 0.01 -0.00 0.01 -0.04 0.88 0.85 3d45B1 ASN 11 H -0.07 0.34 -0.43 -0.55 8.53 7.82 3d45B1 ASN 11 HA 0.08 0.10 0.77 -0.75 4.76 4.96 3d45B1 ASN 11 HB2 -0.01 0.37 0.22 -0.04 2.88 3.42 3d45B1 ASN 11 HB3 -0.01 -0.10 -0.02 -0.04 2.79 2.62 3d45B1 ASN 11 HD21 0.03 -0.05 -0.00 -0.04 7.03 6.96 3d45B1 ASN 11 HD22 0.04 0.13 0.04 -0.04 7.74 7.90 3d45B1 LEU 12 H -0.30 0.51 -0.02 -0.55 8.37 8.02 3d45B1 LEU 12 HA -0.50 -0.04 0.24 -0.75 4.35 3.31 3d45B1 LEU 12 HB2 -0.75 0.09 0.08 -0.04 1.64 1.01 3d45B1 LEU 12 HB3 -0.36 0.07 0.10 -0.04 1.64 1.42 3d45B1 LEU 12 HG -1.21 -0.05 -0.14 -0.04 1.64 0.20 3d45B1 LEU 12 HD13 -0.75 -0.01 -0.03 -0.04 0.93 0.09 3d45B1 LEU 12 HD23 -0.19 0.01 -0.03 -0.04 0.89 0.63 3d45B1 HIS 13 H 0.10 0.21 -0.30 -0.55 8.41 7.87 3d45B1 HIS 13 HA -0.05 0.03 0.37 -0.75 4.63 4.22 3d45B1 HIS 13 HB2 0.03 0.00 0.05 -0.04 3.26 3.30 3d45B1 HIS 13 HB3 -0.02 0.03 0.07 -0.04 3.20 3.23 3d45B1 HIS 13 HD2 0.01 -0.01 -0.03 -0.04 6.97 6.89 3d45B1 HIS 13 HE1 -0.02 0.04 0.09 -0.04 7.75 7.82 3d45B1 LYS 14 H -0.15 0.40 -0.01 -0.55 8.42 8.10 3d45B1 LYS 14 HA -0.26 0.02 0.42 -0.75 4.32 3.75 3d45B1 LYS 14 HB2 -0.00 0.15 0.14 -0.04 1.87 2.11 3d45B1 LYS 14 HB3 0.05 -0.05 0.03 -0.04 1.79 1.78 3d45B1 LYS 14 HG2 -0.24 -0.02 0.07 -0.04 1.46 1.22 3d45B1 LYS 14 HG3 -0.29 0.03 0.12 -0.04 1.46 1.28 3d45B1 LYS 14 HD2 0.05 0.02 0.07 -0.04 1.69 1.79 3d45B1 LYS 14 HD3 0.02 -0.04 0.04 -0.04 1.68 1.66 3d45B1 LYS 14 HE2 -0.02 -0.01 0.03 -0.04 2.99 2.95 3d45B1 LYS 14 HE3 0.09 0.02 0.03 -0.04 2.99 3.09 3d45B1 VAL 15 H -0.21 0.33 -0.38 -0.55 8.24 7.43 3d45B1 VAL 15 HA -0.39 0.01 0.38 -0.75 4.13 3.37 3d45B1 VAL 15 HB -0.42 0.16 0.14 -0.04 2.12 1.96 3d45B1 VAL 15 HG13 -0.44 -0.01 -0.11 -0.04 0.97 0.37 3d45B1 VAL 15 HG23 -0.49 0.01 -0.10 -0.04 0.95 0.33 3d45B1 TYR 16 H -0.25 0.52 0.09 -0.55 8.29 8.11 3d45B1 TYR 16 HA -0.09 0.02 0.40 -0.75 4.56 4.14 3d45B1 TYR 16 HB2 -0.04 0.07 0.16 -0.04 3.06 3.22 3d45B1 TYR 16 HB3 -0.03 0.01 -0.04 -0.04 2.98 2.89 3d45B1 TYR 16 HD2 -0.07 -0.03 -0.02 -0.04 7.15 6.99 3d45B1 TYR 16 HE2 -0.09 0.03 -0.09 -0.04 6.85 6.66 3d45B1 GLN 17 H 0.06 0.57 -0.29 -0.55 8.47 8.27 3d45B1 GLN 17 HA 0.06 0.03 0.36 -0.75 4.36 4.06 3d45B1 GLN 17 HB2 -0.00 0.09 0.08 -0.04 2.15 2.29 3d45B1 GLN 17 HB3 -0.01 0.09 0.07 -0.04 2.02 2.13 3d45B1 GLN 17 HG2 0.03 -0.01 -0.02 -0.04 2.40 2.36 3d45B1 GLN 17 HG3 0.02 -0.03 -0.01 -0.04 2.39 2.33 3d45B1 GLN 17 HE21 -0.04 -0.04 -0.04 -0.04 6.97 6.81 3d45B1 GLN 17 HE22 -0.06 -0.01 -0.05 -0.04 7.69 7.54 3d45B1 ALA 18 H 0.05 0.45 -0.09 -0.55 8.40 8.26 3d45B1 ALA 18 HA 0.10 0.02 0.42 -0.75 4.34 4.12 3d45B1 ALA 18 HB3 0.17 -0.00 0.08 -0.04 1.41 1.62 3d45B1 ILE 19 H 0.03 0.58 -0.08 -0.55 8.25 8.23 3d45B1 ILE 19 HA 0.23 -0.04 0.38 -0.75 4.18 4.00 3d45B1 ILE 19 HB 0.03 0.16 0.14 -0.04 1.89 2.18 3d45B1 ILE 19 HG12 -0.71 -0.02 -0.08 -0.04 1.49 0.64 3d45B1 ILE 19 HG13 -0.32 -0.07 -0.04 -0.04 1.21 0.73 3d45B1 ILE 19 HG23 0.14 -0.01 -0.23 -0.04 0.93 0.79 3d45B1 ILE 19 HD13 -0.15 -0.04 -0.17 -0.04 0.88 0.48 3d45B1 GLU 20 H 0.11 0.38 -0.35 -0.55 8.60 8.20 3d45B1 GLU 20 HA 0.11 0.04 0.31 -0.75 4.29 4.00 3d45B1 GLU 20 HB2 0.07 0.38 0.16 -0.04 2.09 2.66 3d45B1 GLU 20 HB3 0.07 0.03 0.10 -0.04 1.99 2.15 3d45B1 GLU 20 HG2 0.04 0.02 0.06 -0.04 2.34 2.42 3d45B1 GLU 20 HG3 0.02 -0.07 -0.03 -0.04 2.34 2.22 3d45B1 GLU 21 H 0.11 0.39 -0.13 -0.55 8.60 8.43 3d45B1 GLU 21 HA 0.08 0.14 0.83 -0.75 4.29 4.58 3d45B1 GLU 21 HB2 0.06 -0.10 0.11 -0.04 2.09 2.12 3d45B1 GLU 21 HB3 0.06 -0.05 0.01 -0.04 1.99 1.97 3d45B1 GLU 21 HG2 0.08 0.16 0.06 -0.04 2.34 2.60 3d45B1 GLU 21 HG3 0.07 -0.05 -0.18 -0.04 2.34 2.13 3d45B1 ALA 22 H 0.19 0.29 -0.42 -0.55 8.40 7.91 3d45B1 ALA 22 HA 0.09 -0.05 0.25 -0.75 4.34 3.88 3d45B1 ALA 22 HB3 0.27 0.03 -0.02 -0.04 1.41 1.64 3d45B1 ASP 23 H 0.05 0.60 0.55 -0.55 8.40 9.05 3d45B1 ASP 23 HA 0.09 0.11 0.77 -0.75 4.63 4.84 3d45B1 ASP 23 HB2 0.24 0.02 0.24 -0.04 2.71 3.17 3d45B1 ASP 23 HB3 0.29 -0.02 0.06 -0.04 2.70 3.00 3d45B1 PHE 24 H -0.24 0.34 0.34 -0.55 8.34 8.22 3d45B1 PHE 24 HA -0.43 0.19 0.52 -0.75 4.62 4.15 3d45B1 PHE 24 HB2 -0.23 0.14 0.12 -0.04 3.15 3.14 3d45B1 PHE 24 HB3 -0.07 0.03 -0.04 -0.04 3.06 2.93 3d45B1 PHE 24 HD2 0.03 0.07 -0.29 -0.04 7.28 7.05 3d45B1 PHE 24 HE2 -0.23 -0.05 -0.12 -0.04 7.38 6.95 3d45B1 PHE 24 HZ -0.80 0.02 -0.12 -0.04 7.32 6.39 3d45B1 PHE 25 H -0.29 0.64 0.30 -0.55 8.34 8.44 3d45B1 PHE 25 HA 0.14 0.16 1.13 -0.75 4.62 5.30 3d45B1 PHE 25 HB2 0.13 -0.07 -0.14 -0.04 3.15 3.02 3d45B1 PHE 25 HB3 0.16 -0.05 -0.08 -0.04 3.06 3.05 3d45B1 PHE 25 HD2 0.09 -0.06 -0.13 -0.04 7.28 7.14 3d45B1 PHE 25 HE2 0.09 0.12 -0.01 -0.04 7.38 7.53 3d45B1 PHE 25 HZ 0.07 0.14 -0.02 -0.04 7.32 7.47 3d45B1 ALA 26 H 0.40 0.85 0.38 -0.55 8.40 9.49 3d45B1 ALA 26 HA 0.13 0.22 1.01 -0.75 4.34 4.94 3d45B1 ALA 26 HB3 0.20 -0.02 0.06 -0.04 1.41 1.61 3d45B1 ILE 27 H 0.03 0.56 0.34 -0.55 8.25 8.64 3d45B1 ILE 27 HA 0.04 0.28 1.08 -0.75 4.18 4.82 3d45B1 ILE 27 HB -0.31 0.01 0.12 -0.04 1.89 1.67 3d45B1 ILE 27 HG12 -0.05 0.03 -0.13 -0.04 1.49 1.31 3d45B1 ILE 27 HG13 -0.10 -0.10 -0.28 -0.04 1.21 0.69 3d45B1 ILE 27 HG23 0.25 0.00 -0.19 -0.04 0.93 0.95 3d45B1 ILE 27 HD13 -0.09 -0.01 -0.16 -0.04 0.88 0.58 3d45B1 ASP 28 H -0.34 0.55 0.33 -0.55 8.40 8.39 3d45B1 ASP 28 HA -0.13 -0.01 0.54 -0.75 4.63 4.28 3d45B1 ASP 28 HB2 -0.06 0.11 -0.08 -0.04 2.71 2.63 3d45B1 ASP 28 HB3 -0.10 0.14 0.05 -0.04 2.70 2.75 3d45B1 GLY 29 H -0.15 0.13 0.20 -0.55 8.43 8.07 3d45B1 GLY 29 HA2 -0.22 0.30 1.15 -0.51 4.01 4.72 3d45B1 GLY 29 HA3 -0.21 0.01 0.36 -0.51 4.01 3.67 3d45B1 GLU 30 H -0.16 0.75 0.40 -0.55 8.60 9.04 3d45B1 GLU 30 HA -0.45 0.15 0.75 -0.75 4.29 3.98 3d45B1 GLU 30 HB2 0.21 -0.05 0.10 -0.04 2.09 2.30 3d45B1 GLU 30 HB3 0.05 0.07 0.08 -0.04 1.99 2.15 3d45B1 GLU 30 HG2 -0.06 -0.08 -0.15 -0.04 2.34 2.01 3d45B1 GLU 30 HG3 0.12 -0.05 -0.00 -0.04 2.34 2.37 3d45B1 PHE 31 H -0.27 0.17 0.10 -0.55 8.34 7.77 3d45B1 PHE 31 HA -0.45 0.33 1.21 -0.75 4.62 4.96 3d45B1 PHE 31 HB2 -0.07 -0.03 -0.10 -0.04 3.15 2.91 3d45B1 PHE 31 HB3 -0.09 0.01 -0.07 -0.04 3.06 2.86 3d45B1 PHE 31 HD2 0.05 0.02 -0.13 -0.04 7.28 7.17 3d45B1 PHE 31 HE2 0.11 0.01 -0.10 -0.04 7.38 7.36 3d45B1 PHE 31 HZ 0.03 -0.12 -0.14 -0.04 7.32 7.05 3d45B1 SER 32 H -0.24 0.42 0.23 -0.55 8.46 8.32 3d45B1 SER 32 HA -0.17 0.07 0.58 -0.75 4.49 4.22 3d45B1 SER 32 HB2 -0.10 -0.02 0.37 -0.04 3.95 4.15 3d45B1 SER 32 HB3 0.36 0.10 0.24 -0.04 3.93 4.59 3d45B1 GLY 33 H -0.09 0.24 -0.06 -0.55 8.43 7.97 3d45B1 GLY 33 HA2 -0.30 -0.00 0.45 -0.51 4.01 3.64 3d45B1 GLY 33 HA3 -0.98 0.03 0.23 -0.51 4.01 2.78 3d45B1 ILE 34 H -0.41 0.03 0.13 -0.55 8.25 7.45 3d45B1 ILE 34 HA -0.17 0.18 0.83 -0.75 4.18 4.27 3d45B1 ILE 34 HB -0.12 -0.05 0.14 -0.04 1.89 1.82 3d45B1 ILE 34 HG12 -0.09 -0.12 -0.08 -0.04 1.49 1.16 3d45B1 ILE 34 HG13 -0.07 0.00 0.00 -0.04 1.21 1.11 3d45B1 ILE 34 HG23 -0.03 0.02 -0.15 -0.04 0.93 0.73 3d45B1 ILE 34 HD13 0.01 0.02 -0.03 -0.04 0.88 0.84 3d45B1 SER 35 H -0.18 0.01 0.13 -0.55 8.46 7.88 3d45B1 SER 35 HA 0.19 0.42 0.96 -0.75 4.49 5.32 3d45B1 SER 35 HB2 0.00 -0.07 -0.21 -0.04 3.95 3.63 3d45B1 SER 35 HB3 -0.02 -0.16 -0.01 -0.04 3.93 3.71 3d45B1 ASP 36 H 0.28 0.39 0.09 -0.55 8.40 8.61 3d45B1 ASP 36 HA 0.25 0.06 0.65 -0.75 4.63 4.83 3d45B1 ASP 36 HB2 0.08 -0.05 0.16 -0.04 2.71 2.86 3d45B1 ASP 36 HB3 0.08 -0.00 0.04 -0.04 2.70 2.78 3d45B1 GLY 37 H 0.05 0.06 0.08 -0.55 8.43 8.07 3d45B1 GLY 37 HA2 -0.02 -0.03 0.36 -0.51 4.01 3.81 3d45B1 GLY 37 HA3 -0.08 0.01 0.33 -0.51 4.01 3.76 3d45B1 PRO 38 HA -0.10 -0.04 0.15 -0.51 4.44 3.94 3d45B1 PRO 38 HB2 -0.18 0.10 -0.21 -0.04 2.28 1.96 3d45B1 PRO 38 HB3 -0.13 -0.01 -0.05 -0.04 2.02 1.80 3d45B1 PRO 38 HG2 -1.04 0.08 -0.05 -0.04 2.03 0.97 3d45B1 PRO 38 HG3 -0.41 0.01 0.01 -0.04 2.03 1.60 3d45B1 PRO 38 HD2 -0.58 0.11 -0.12 -0.04 3.68 3.05 3d45B1 PRO 38 HD3 -0.64 0.04 0.10 -0.04 3.65 3.11 3d45B1 SER 39 H -0.04 0.02 0.09 -0.55 8.46 7.99 3d45B1 SER 39 HA -0.02 0.18 0.48 -0.75 4.49 4.37 3d45B1 SER 39 HB2 -0.01 -0.15 0.11 -0.04 3.95 3.86 3d45B1 SER 39 HB3 -0.01 0.09 0.15 -0.04 3.93 4.11 3d45B1 VAL 40 H -0.01 0.12 0.14 -0.55 8.24 7.94 3d45B1 VAL 40 HA -0.01 0.15 0.38 -0.75 4.13 3.91 3d45B1 VAL 40 HB 0.00 -0.05 0.13 -0.04 2.12 2.17 3d45B1 VAL 40 HG13 -0.00 0.02 -0.06 -0.04 0.97 0.89 3d45B1 VAL 40 HG23 -0.02 0.01 0.09 -0.04 0.95 0.99 3d45B1 THR 41 H 0.02 0.08 0.01 -0.55 8.28 7.84 3d45B1 THR 41 HA 0.05 0.17 0.46 -0.75 4.39 4.31 3d45B1 THR 41 HB 0.07 0.22 -0.04 -0.04 4.32 4.53 3d45B1 THR 41 HG23 0.07 0.00 -0.01 -0.04 1.22 1.24 3d45B1 ALA 42 H 0.01 -0.05 -0.35 -0.55 8.40 7.47 3d45B1 ALA 42 HA 0.04 0.11 0.35 -0.75 4.34 4.08 3d45B1 ALA 42 HB3 -0.01 0.01 0.01 -0.04 1.41 1.38 3d45B1 LEU 43 H 0.02 0.24 -0.96 -0.55 8.37 7.13 3d45B1 LEU 43 HA 0.04 0.07 0.55 -0.75 4.35 4.26 3d45B1 LEU 43 HB2 0.01 0.26 0.07 -0.04 1.64 1.93 3d45B1 LEU 43 HB3 0.02 -0.11 -0.11 -0.04 1.64 1.39 3d45B1 LEU 43 HG -0.03 0.14 -0.23 -0.04 1.64 1.48 3d45B1 LEU 43 HD13 0.02 -0.03 -0.17 -0.04 0.93 0.71 3d45B1 LEU 43 HD23 0.06 -0.03 -0.16 -0.04 0.89 0.72 3d45B1 THR 44 H 0.04 0.23 -0.14 -0.55 8.28 7.86 3d45B1 THR 44 HA 0.04 0.07 0.75 -0.75 4.39 4.50 3d45B1 THR 44 HB 0.05 0.02 0.13 -0.04 4.32 4.48 3d45B1 THR 44 HG23 0.03 -0.02 -0.20 -0.04 1.22 0.98 3d45B1 SER 45 H 0.08 0.11 -0.24 -0.55 8.46 7.86 3d45B1 SER 45 HA 0.13 0.25 -0.07 -0.75 4.49 4.05 3d45B1 SER 45 HB2 0.14 -0.05 -0.19 -0.04 3.95 3.81 3d45B1 SER 45 HB3 0.21 -0.01 0.01 -0.04 3.93 4.11 3d45B1 GLY 46 H 0.10 -0.04 -0.44 -0.55 8.43 7.51 3d45B1 GLY 46 HA2 0.08 0.17 0.29 -0.51 4.01 4.05 3d45B1 GLY 46 HA3 0.20 0.15 0.46 -0.51 4.01 4.31 3d45B1 PHE 47 H 0.08 0.38 -0.17 -0.55 8.34 8.07 3d45B1 PHE 47 HA -0.17 0.17 0.35 -0.75 4.62 4.21 3d45B1 PHE 47 HB2 -0.46 0.05 -0.01 -0.04 3.15 2.69 3d45B1 PHE 47 HB3 -0.78 -0.02 0.09 -0.04 3.06 2.31 3d45B1 PHE 47 HD2 -0.51 0.00 -0.09 -0.04 7.28 6.64 3d45B1 PHE 47 HE2 -0.16 -0.03 -0.14 -0.04 7.38 7.01 3d45B1 PHE 47 HZ -0.09 0.02 -0.16 -0.04 7.32 7.06 3d45B1 ASP 48 H 0.16 0.36 -0.18 -0.55 8.40 8.19 3d45B1 ASP 48 HA -0.11 0.08 0.23 -0.75 4.63 4.07 3d45B1 ASP 48 HB2 0.02 -0.03 -0.04 -0.04 2.71 2.63 3d45B1 ASP 48 HB3 0.06 0.19 0.05 -0.04 2.70 2.95 3d45B1 THR 49 H -0.08 0.13 0.06 -0.55 8.28 7.84 3d45B1 THR 49 HA 0.01 0.28 0.43 -0.75 4.39 4.35 3d45B1 THR 49 HB -0.09 0.08 0.09 -0.04 4.32 4.36 3d45B1 THR 49 HG23 -0.03 -0.06 0.02 -0.04 1.22 1.11 3d45B1 PRO 50 HA 0.02 0.06 0.50 -0.51 4.44 4.50 3d45B1 PRO 50 HB2 -0.00 -0.11 0.17 -0.04 2.28 2.29 3d45B1 PRO 50 HB3 0.00 0.04 0.09 -0.04 2.02 2.11 3d45B1 PRO 50 HG2 -0.02 0.10 0.15 -0.04 2.03 2.21 3d45B1 PRO 50 HG3 -0.02 0.18 0.12 -0.04 2.03 2.27 3d45B1 PRO 50 HD2 0.01 0.12 0.26 -0.04 3.68 4.02 3d45B1 PRO 50 HD3 0.00 0.30 0.17 -0.04 3.65 4.09 3d45B1 GLU 51 H 0.00 0.17 -0.06 -0.55 8.60 8.17 3d45B1 GLU 51 HA 0.04 -0.02 0.40 -0.75 4.29 3.95 3d45B1 GLU 51 HB2 0.00 0.00 0.11 -0.04 2.09 2.17 3d45B1 GLU 51 HB3 0.02 0.09 0.02 -0.04 1.99 2.08 3d45B1 GLU 51 HG2 -0.02 -0.03 0.12 -0.04 2.34 2.37 3d45B1 GLU 51 HG3 -0.00 0.08 0.08 -0.04 2.34 2.46 3d45B1 GLU 52 H 0.02 0.14 -0.32 -0.55 8.60 7.89 3d45B1 GLU 52 HA 0.02 0.04 0.34 -0.75 4.29 3.94 3d45B1 GLU 52 HB2 0.00 0.04 0.08 -0.04 2.09 2.17 3d45B1 GLU 52 HB3 0.02 0.04 0.01 -0.04 1.99 2.01 3d45B1 GLU 52 HG2 0.01 -0.02 -0.02 -0.04 2.34 2.27 3d45B1 GLU 52 HG3 -0.01 -0.05 0.04 -0.04 2.34 2.28 3d45B1 ARG 53 H 0.03 0.62 -0.03 -0.55 8.46 8.52 3d45B1 ARG 53 HA 0.02 0.06 0.51 -0.75 4.34 4.18 3d45B1 ARG 53 HB2 0.02 0.01 -0.06 -0.04 1.90 1.83 3d45B1 ARG 53 HB3 0.02 0.00 0.09 -0.04 1.80 1.87 3d45B1 ARG 53 HG2 0.00 -0.02 -0.07 -0.04 1.67 1.54 3d45B1 ARG 53 HG3 0.00 0.00 -0.39 -0.04 1.67 1.25 3d45B1 ARG 53 HD2 -0.01 -0.07 -0.03 -0.04 3.22 3.07 3d45B1 ARG 53 HD3 -0.01 -0.02 -0.05 -0.04 3.22 3.11 3d45B1 TYR 54 H 0.11 0.85 0.06 -0.55 8.29 8.76 3d45B1 TYR 54 HA -0.14 -0.03 0.27 -0.75 4.56 3.90 3d45B1 TYR 54 HB2 -0.13 -0.07 0.03 -0.04 3.06 2.85 3d45B1 TYR 54 HB3 -0.08 0.08 0.11 -0.04 2.98 3.05 3d45B1 TYR 54 HD2 -0.32 0.00 -0.08 -0.04 7.15 6.71 3d45B1 TYR 54 HE2 -0.54 0.08 -0.25 -0.04 6.85 6.10 3d45B1 GLN 55 H 0.07 0.53 -0.31 -0.55 8.47 8.21 3d45B1 GLN 55 HA -0.20 0.01 0.27 -0.75 4.36 3.69 3d45B1 GLN 55 HB2 0.05 0.29 0.21 -0.04 2.15 2.65 3d45B1 GLN 55 HB3 -0.02 0.04 0.05 -0.04 2.02 2.05 3d45B1 GLN 55 HG2 0.00 -0.05 0.02 -0.04 2.40 2.33 3d45B1 GLN 55 HG3 -0.05 -0.02 0.06 -0.04 2.39 2.34 3d45B1 GLN 55 HE21 0.13 0.54 0.17 -0.04 6.97 7.76 3d45B1 GLN 55 HE22 0.01 -0.07 0.04 -0.04 7.69 7.64 3d45B1 LYS 56 H -0.04 0.55 -0.08 -0.55 8.42 8.30 3d45B1 LYS 56 HA -0.04 -0.01 0.48 -0.75 4.32 3.99 3d45B1 LYS 56 HB2 0.01 0.17 0.33 -0.04 1.87 2.34 3d45B1 LYS 56 HB3 0.07 -0.03 0.00 -0.04 1.79 1.80 3d45B1 LYS 56 HG2 0.12 -0.06 0.06 -0.04 1.46 1.54 3d45B1 LYS 56 HG3 0.04 0.06 0.10 -0.04 1.46 1.63 3d45B1 LYS 56 HD2 0.04 -0.06 0.01 -0.04 1.69 1.64 3d45B1 LYS 56 HD3 0.07 0.06 0.08 -0.04 1.68 1.84 3d45B1 LYS 56 HE2 0.05 -0.09 -0.08 -0.04 2.99 2.83 3d45B1 LYS 56 HE3 0.07 0.06 -0.02 -0.04 2.99 3.05 3d45B1 LEU 57 H -0.07 0.56 0.03 -0.55 8.37 8.34 3d45B1 LEU 57 HA -0.02 -0.00 0.34 -0.75 4.35 3.91 3d45B1 LEU 57 HB2 -0.16 0.15 0.06 -0.04 1.64 1.65 3d45B1 LEU 57 HB3 -0.14 -0.08 -0.03 -0.04 1.64 1.35 3d45B1 LEU 57 HG -0.04 0.09 0.00 -0.04 1.64 1.65 3d45B1 LEU 57 HD13 -0.07 -0.03 -0.08 -0.04 0.93 0.71 3d45B1 LEU 57 HD23 -0.01 -0.00 -0.04 -0.04 0.89 0.79 3d45B1 LYS 58 H -0.31 0.57 -0.33 -0.55 8.42 7.79 3d45B1 LYS 58 HA -0.30 -0.03 0.49 -0.75 4.32 3.72 3d45B1 LYS 58 HB2 -0.74 -0.00 0.01 -0.04 1.87 1.10 3d45B1 LYS 58 HB3 -0.35 0.18 0.16 -0.04 1.79 1.74 3d45B1 LYS 58 HG2 -0.19 -0.01 -0.16 -0.04 1.46 1.07 3d45B1 LYS 58 HG3 -0.23 -0.08 -0.01 -0.04 1.46 1.11 3d45B1 LYS 58 HD2 -0.18 -0.01 -0.20 -0.04 1.69 1.26 3d45B1 LYS 58 HD3 -0.40 -0.04 -0.14 -0.04 1.68 1.06 3d45B1 LYS 58 HE2 -0.03 -0.02 -0.14 -0.04 2.99 2.76 3d45B1 LYS 58 HE3 0.05 0.05 -0.31 -0.04 2.99 2.74 3d45B1 LYS 59 H -0.24 0.61 -0.01 -0.55 8.42 8.23 3d45B1 LYS 59 HA -0.21 0.00 0.32 -0.75 4.32 3.68 3d45B1 LYS 59 HB2 -0.30 0.25 0.25 -0.04 1.87 2.03 3d45B1 LYS 59 HB3 -0.89 -0.01 0.06 -0.04 1.79 0.90 3d45B1 LYS 59 HG2 -0.29 -0.05 0.12 -0.04 1.46 1.20 3d45B1 LYS 59 HG3 -0.18 -0.02 0.07 -0.04 1.46 1.28 3d45B1 LYS 59 HD2 -0.12 -0.05 0.02 -0.04 1.69 1.50 3d45B1 LYS 59 HD3 -0.18 0.03 0.00 -0.04 1.68 1.49 3d45B1 LYS 59 HE2 -0.82 0.03 -0.01 -0.04 2.99 2.15 3d45B1 LYS 59 HE3 -0.08 -0.05 0.01 -0.04 2.99 2.84 3d45B1 HIS 60 H -0.07 0.18 -0.52 -0.55 8.41 7.45 3d45B1 HIS 60 HA 0.00 0.12 0.95 -0.75 4.63 4.95 3d45B1 HIS 60 HB2 -0.00 0.15 -0.11 -0.04 3.26 3.26 3d45B1 HIS 60 HB3 0.05 -0.10 0.03 -0.04 3.20 3.13 3d45B1 HIS 60 HD2 -0.01 -0.01 -0.07 -0.04 6.97 6.84 3d45B1 HIS 60 HE1 -0.00 -0.04 -0.00 -0.04 7.75 7.66 3d45B1 SER 61 H 0.01 0.23 0.12 -0.55 8.46 8.28 3d45B1 SER 61 HA 0.43 0.27 1.02 -0.75 4.49 5.45 3d45B1 SER 61 HB2 0.01 0.17 0.15 -0.04 3.95 4.23 3d45B1 SER 61 HB3 0.11 -0.09 0.13 -0.04 3.93 4.05 3d45B1 MET 62 H -0.07 0.19 0.16 -0.55 8.47 8.19 3d45B1 MET 62 HA -0.03 0.11 0.28 -0.75 4.52 4.13 3d45B1 MET 62 HB2 -0.28 0.22 0.25 -0.04 2.15 2.31 3d45B1 MET 62 HB3 -0.55 0.02 0.07 -0.04 2.03 1.52 3d45B1 MET 62 HG2 -0.53 -0.01 0.07 -0.04 2.63 2.13 3d45B1 MET 62 HG3 -1.28 0.01 0.07 -0.04 2.56 1.31 3d45B1 MET 62 HE3 -0.17 -0.03 -0.06 -0.04 2.10 1.81 3d45B1 ASP 63 H -0.26 0.07 -0.43 -0.55 8.40 7.23 3d45B1 ASP 63 HA -0.05 0.26 0.81 -0.75 4.63 4.89 3d45B1 ASP 63 HB2 -0.46 -0.05 -0.11 -0.04 2.71 2.05 3d45B1 ASP 63 HB3 -0.16 0.03 0.11 -0.04 2.70 2.64 3d45B1 PHE 64 H -0.16 0.33 -0.29 -0.55 8.34 7.67 3d45B1 PHE 64 HA 0.04 0.14 0.70 -0.75 4.62 4.75 3d45B1 PHE 64 HB2 -0.13 0.22 0.10 -0.04 3.15 3.30 3d45B1 PHE 64 HB3 -0.05 -0.33 0.13 -0.04 3.06 2.77 3d45B1 PHE 64 HD2 0.05 0.33 -0.19 -0.04 7.28 7.43 3d45B1 PHE 64 HE2 0.05 0.09 -0.57 -0.04 7.38 6.91 3d45B1 PHE 64 HZ 0.04 0.10 -0.62 -0.04 7.32 6.79 3d45B1 LEU 65 H 0.10 0.13 0.21 -0.55 8.37 8.27 3d45B1 LEU 65 HA -0.11 0.26 0.78 -0.75 4.35 4.52 3d45B1 LEU 65 HB2 -0.35 0.03 0.00 -0.04 1.64 1.28 3d45B1 LEU 65 HB3 -0.30 -0.09 0.10 -0.04 1.64 1.31 3d45B1 LEU 65 HG -0.05 0.07 -0.61 -0.04 1.64 1.01 3d45B1 LEU 65 HD13 -0.05 0.00 -0.06 -0.04 0.93 0.79 3d45B1 LEU 65 HD23 -0.48 -0.00 -0.07 -0.04 0.89 0.30 3d45B1 LEU 66 H -0.08 0.28 0.09 -0.55 8.37 8.11 3d45B1 LEU 66 HA 0.38 0.10 0.77 -0.75 4.35 4.85 3d45B1 LEU 66 HB2 0.30 -0.01 0.04 -0.04 1.64 1.94 3d45B1 LEU 66 HB3 0.09 0.05 0.13 -0.04 1.64 1.87 3d45B1 LEU 66 HG 0.47 0.02 -0.13 -0.04 1.64 1.96 3d45B1 LEU 66 HD13 0.22 -0.01 -0.15 -0.04 0.93 0.95 3d45B1 LEU 66 HD23 0.66 -0.02 -0.08 -0.04 0.89 1.42 3d45B1 PHE 67 H 0.05 0.36 0.23 -0.55 8.34 8.43 3d45B1 PHE 67 HA 0.06 0.31 0.99 -0.75 4.62 5.23 3d45B1 PHE 67 HB2 0.04 0.04 0.20 -0.04 3.15 3.39 3d45B1 PHE 67 HB3 0.01 0.00 -0.14 -0.04 3.06 2.89 3d45B1 PHE 67 HD2 0.04 0.04 -0.14 -0.04 7.28 7.17 3d45B1 PHE 67 HE2 0.03 -0.05 -0.16 -0.04 7.38 7.15 3d45B1 PHE 67 HZ -0.10 0.02 -0.13 -0.04 7.32 7.07 3d45B1 GLN 68 H 0.32 0.33 0.21 -0.55 8.47 8.77 3d45B1 GLN 68 HA 0.01 0.41 0.77 -0.75 4.36 4.79 3d45B1 GLN 68 HB2 0.13 0.09 -0.03 -0.04 2.15 2.30 3d45B1 GLN 68 HB3 0.18 -0.15 0.16 -0.04 2.02 2.17 3d45B1 GLN 68 HG2 -0.08 -0.16 -0.28 -0.04 2.40 1.84 3d45B1 GLN 68 HG3 -0.36 0.21 -0.07 -0.04 2.39 2.12 3d45B1 GLN 68 HE21 -0.46 0.03 -0.03 -0.04 6.97 6.46 3d45B1 GLN 68 HE22 -1.56 0.10 -0.11 -0.04 7.69 6.08 3d45B1 PHE 69 H 0.14 0.79 0.26 -0.55 8.34 8.98 3d45B1 PHE 69 HA 0.10 0.16 0.99 -0.75 4.62 5.12 3d45B1 PHE 69 HB2 0.10 0.02 -0.05 -0.04 3.15 3.18 3d45B1 PHE 69 HB3 0.22 -0.06 0.10 -0.04 3.06 3.29 3d45B1 PHE 69 HD2 0.31 -0.06 -0.36 -0.04 7.28 7.14 3d45B1 PHE 69 HE2 0.15 0.01 -0.11 -0.04 7.38 7.39 3d45B1 PHE 69 HZ 0.04 0.02 -0.10 -0.04 7.32 7.24 3d45B1 GLY 70 H -0.22 0.91 0.40 -0.55 8.43 8.97 3d45B1 GLY 70 HA2 0.17 0.28 0.93 -0.51 4.01 4.88 3d45B1 GLY 70 HA3 0.01 -0.03 -0.29 -0.51 4.01 3.20 3d45B1 LEU 71 H 0.33 0.50 0.36 -0.55 8.37 9.00 3d45B1 LEU 71 HA 0.27 0.29 0.95 -0.75 4.35 5.10 3d45B1 LEU 71 HB2 0.57 0.04 -0.11 -0.04 1.64 2.11 3d45B1 LEU 71 HB3 0.58 -0.08 0.07 -0.04 1.64 2.17 3d45B1 LEU 71 HG 0.23 -0.05 -0.29 -0.04 1.64 1.49 3d45B1 LEU 71 HD13 0.04 0.04 -0.12 -0.04 0.93 0.85 3d45B1 LEU 71 HD23 -0.11 -0.00 -0.11 -0.04 0.89 0.63 3d45B1 CYS 72 H 0.24 0.77 0.30 -0.55 8.50 9.27 3d45B1 CYS 72 HA 0.15 0.30 1.21 -0.75 4.58 5.49 3d45B1 CYS 72 HB2 0.17 -0.11 -0.03 -0.04 2.97 2.96 3d45B1 CYS 72 HB3 0.29 -0.03 0.00 -0.04 2.97 3.19 3d45B1 ALA 73 H 0.16 0.47 0.27 -0.55 8.40 8.76 3d45B1 ALA 73 HA 0.37 0.16 1.04 -0.75 4.34 5.15 3d45B1 ALA 73 HB3 0.26 0.01 -0.04 -0.04 1.41 1.60 3d45B1 PHE 74 H -0.02 0.82 0.44 -0.55 8.34 9.02 3d45B1 PHE 74 HA -0.09 0.29 1.08 -0.75 4.62 5.15 3d45B1 PHE 74 HB2 -1.69 0.04 0.15 -0.04 3.15 1.60 3d45B1 PHE 74 HB3 -0.37 -0.01 -0.06 -0.04 3.06 2.58 3d45B1 PHE 74 HD2 -0.26 0.04 -0.16 -0.04 7.28 6.86 3d45B1 PHE 74 HE2 -0.11 -0.01 -0.16 -0.04 7.38 7.06 3d45B1 PHE 74 HZ -0.37 0.13 -0.05 -0.04 7.32 6.99 3d45B1 LYS 75 H 0.09 0.72 0.33 -0.55 8.42 9.01 3d45B1 LYS 75 HA 0.13 0.04 1.04 -0.75 4.32 4.78 3d45B1 LYS 75 HB2 0.07 0.08 -0.12 -0.04 1.87 1.85 3d45B1 LYS 75 HB3 0.05 -0.08 0.06 -0.04 1.79 1.78 3d45B1 LYS 75 HG2 0.08 0.01 -0.26 -0.04 1.46 1.24 3d45B1 LYS 75 HG3 0.08 0.22 0.10 -0.04 1.46 1.82 3d45B1 LYS 75 HD2 0.06 0.06 -0.05 -0.04 1.69 1.72 3d45B1 LYS 75 HD3 0.04 -0.14 -0.10 -0.04 1.68 1.44 3d45B1 LYS 75 HE2 0.05 -0.12 -0.04 -0.04 2.99 2.84 3d45B1 LYS 75 HE3 0.07 0.02 -0.03 -0.04 2.99 3.01 3d45B1 TYR 76 H 0.18 0.18 0.16 -0.55 8.29 8.26 3d45B1 TYR 76 HA -0.37 0.13 0.76 -0.75 4.56 4.33 3d45B1 TYR 76 HB2 -0.26 -0.01 0.06 -0.04 3.06 2.81 3d45B1 TYR 76 HB3 -0.18 -0.02 0.11 -0.04 2.98 2.85 3d45B1 TYR 76 HD2 -0.54 -0.12 -0.49 -0.04 7.15 5.97 3d45B1 TYR 76 HE2 -0.22 -0.04 -0.15 -0.04 6.85 6.40 3d45B1 ASP 77 H -0.39 0.61 0.33 -0.55 8.40 8.40 3d45B1 ASP 77 HA 0.05 0.09 0.81 -0.75 4.63 4.83 3d45B1 ASP 77 HB2 -0.04 0.06 0.04 -0.04 2.71 2.74 3d45B1 ASP 77 HB3 -0.14 0.13 0.13 -0.04 2.70 2.78 3d45B1 HIS 78 H 0.22 0.18 0.14 -0.55 8.41 8.40 3d45B1 HIS 78 HA 0.37 0.17 0.32 -0.75 4.63 4.74 3d45B1 HIS 78 HB2 0.08 -0.01 0.12 -0.04 3.26 3.41 3d45B1 HIS 78 HB3 0.07 0.02 -0.00 -0.04 3.20 3.24 3d45B1 HIS 78 HD2 0.01 0.00 0.03 -0.04 6.97 6.97 3d45B1 HIS 78 HE1 -0.08 0.03 -0.00 -0.04 7.75 7.65 3d45B1 THR 79 H 0.10 0.01 -0.13 -0.55 8.28 7.72 3d45B1 THR 79 HA 0.08 0.18 0.63 -0.75 4.39 4.53 3d45B1 THR 79 HB 0.03 0.05 -0.00 -0.04 4.32 4.36 3d45B1 THR 79 HG23 0.05 0.01 0.01 -0.04 1.22 1.25 3d45B1 ASP 80 H -0.00 0.06 -0.06 -0.55 8.40 7.86 3d45B1 ASP 80 HA 0.01 0.19 0.49 -0.75 4.63 4.56 3d45B1 ASP 80 HB2 -0.04 -0.02 0.05 -0.04 2.71 2.66 3d45B1 ASP 80 HB3 -0.02 0.05 0.13 -0.04 2.70 2.83 3d45B1 SER 81 H 0.01 0.09 -0.79 -0.55 8.46 7.23 3d45B1 SER 81 HA 0.02 0.07 0.23 -0.75 4.49 4.05 3d45B1 SER 81 HB2 0.02 0.05 -0.32 -0.04 3.95 3.66 3d45B1 SER 81 HB3 0.03 -0.03 0.19 -0.04 3.93 4.08 3d45B1 LYS 82 H -0.22 -0.13 -0.54 -0.55 8.42 6.98 3d45B1 LYS 82 HA -0.17 0.32 0.76 -0.75 4.32 4.48 3d45B1 LYS 82 HB2 -0.06 0.06 -0.14 -0.04 1.87 1.69 3d45B1 LYS 82 HB3 -0.06 0.05 -0.12 -0.04 1.79 1.62 3d45B1 LYS 82 HG2 -0.08 -0.12 -0.12 -0.04 1.46 1.09 3d45B1 LYS 82 HG3 -0.13 -0.09 -0.19 -0.04 1.46 1.01 3d45B1 LYS 82 HD2 -0.04 -0.08 -0.09 -0.04 1.69 1.44 3d45B1 LYS 82 HD3 -0.04 0.07 -0.20 -0.04 1.68 1.47 3d45B1 LYS 82 HE2 -0.01 0.01 -0.10 -0.04 2.99 2.85 3d45B1 LYS 82 HE3 -0.03 0.08 -0.10 -0.04 2.99 2.91 3d45B1 HIS 83 H 0.02 0.66 0.40 -0.55 8.41 8.94 3d45B1 HIS 83 HA -0.15 0.09 0.94 -0.75 4.63 4.76 3d45B1 HIS 83 HB2 0.06 0.05 0.15 -0.04 3.26 3.48 3d45B1 HIS 83 HB3 0.18 0.01 -0.10 -0.04 3.20 3.25 3d45B1 HIS 83 HD2 0.05 0.05 -0.08 -0.04 6.97 6.95 3d45B1 HIS 83 HE1 0.44 -0.01 -0.10 -0.04 7.75 8.03 3d45B1 VAL 84 H 0.01 0.71 0.35 -0.55 8.24 8.76 3d45B1 VAL 84 HA -0.01 0.30 0.79 -0.75 4.13 4.45 3d45B1 VAL 84 HB -0.00 0.05 0.15 -0.04 2.12 2.28 3d45B1 VAL 84 HG13 -0.02 -0.00 -0.20 -0.04 0.97 0.70 3d45B1 VAL 84 HG23 -0.03 -0.01 -0.09 -0.04 0.95 0.78 3d45B1 THR 85 H -0.06 0.26 0.44 -0.55 8.28 8.38 3d45B1 THR 85 HA -0.33 0.40 1.20 -0.75 4.39 4.91 3d45B1 THR 85 HB -0.35 -0.04 -0.01 -0.04 4.32 3.88 3d45B1 THR 85 HG23 -0.37 0.04 -0.24 -0.04 1.22 0.61 3d45B1 LYS 86 H -0.21 0.65 0.27 -0.55 8.42 8.57 3d45B1 LYS 86 HA -0.21 -0.01 0.51 -0.75 4.32 3.86 3d45B1 LYS 86 HB2 0.04 0.05 0.10 -0.04 1.87 2.02 3d45B1 LYS 86 HB3 -0.03 -0.01 0.03 -0.04 1.79 1.74 3d45B1 LYS 86 HG2 -0.10 -0.08 0.15 -0.04 1.46 1.39 3d45B1 LYS 86 HG3 -0.06 0.16 -0.01 -0.04 1.46 1.51 3d45B1 LYS 86 HD2 0.06 0.04 -0.06 -0.04 1.69 1.69 3d45B1 LYS 86 HD3 0.10 0.02 0.01 -0.04 1.68 1.77 3d45B1 LYS 86 HE2 -0.01 -0.08 0.02 -0.04 2.99 2.87 3d45B1 LYS 86 HE3 -0.01 0.01 -0.05 -0.04 2.99 2.91 3d45B1 SER 87 H -0.39 0.19 0.17 -0.55 8.46 7.87 3d45B1 SER 87 HA 0.01 0.35 1.29 -0.75 4.49 5.39 3d45B1 SER 87 HB2 -0.04 -0.04 -0.09 -0.04 3.95 3.74 3d45B1 SER 87 HB3 -0.01 0.02 -0.10 -0.04 3.93 3.80 3d45B1 PHE 88 H 0.20 0.57 0.44 -0.55 8.34 9.01 3d45B1 PHE 88 HA -0.16 0.09 1.10 -0.75 4.62 4.90 3d45B1 PHE 88 HB2 0.17 0.01 0.12 -0.04 3.15 3.41 3d45B1 PHE 88 HB3 -0.74 0.00 0.04 -0.04 3.06 2.32 3d45B1 PHE 88 HD2 -0.09 0.08 -0.09 -0.04 7.28 7.14 3d45B1 PHE 88 HE2 -0.04 0.02 -0.13 -0.04 7.38 7.19 3d45B1 PHE 88 HZ -0.04 0.07 -0.19 -0.04 7.32 7.11 3d45B1 ASN 89 H -0.16 0.73 0.30 -0.55 8.53 8.85 3d45B1 ASN 89 HA -0.02 0.15 0.96 -0.75 4.76 5.10 3d45B1 ASN 89 HB2 -0.11 0.10 -0.02 -0.04 2.88 2.81 3d45B1 ASN 89 HB3 -0.25 -0.01 0.11 -0.04 2.79 2.60 3d45B1 ASN 89 HD21 -0.15 -0.15 -0.00 -0.04 7.03 6.69 3d45B1 ASN 89 HD22 -0.23 0.09 -0.06 -0.04 7.74 7.50 3d45B1 PHE 90 H 0.34 0.74 0.24 -0.55 8.34 9.11 3d45B1 PHE 90 HA 0.03 0.31 0.97 -0.75 4.62 5.17 3d45B1 PHE 90 HB2 -0.12 -0.08 0.16 -0.04 3.15 3.06 3d45B1 PHE 90 HB3 -0.33 0.09 0.01 -0.04 3.06 2.80 3d45B1 PHE 90 HD2 0.33 0.12 -0.04 -0.04 7.28 7.64 3d45B1 PHE 90 HE2 0.11 0.01 -0.06 -0.04 7.38 7.39 3d45B1 PHE 90 HZ -0.45 0.00 -0.07 -0.04 7.32 6.77 3d45B1 TYR 91 H 0.20 0.55 0.33 -0.55 8.29 8.83 3d45B1 TYR 91 HA -0.02 0.23 0.99 -0.75 4.56 5.00 3d45B1 TYR 91 HB2 -0.07 0.03 0.16 -0.04 3.06 3.14 3d45B1 TYR 91 HB3 -0.11 0.05 -0.11 -0.04 2.98 2.77 3d45B1 TYR 91 HD2 -0.21 0.10 -0.08 -0.04 7.15 6.93 3d45B1 TYR 91 HE2 -0.50 -0.04 -0.04 -0.04 6.85 6.23 3d45B1 VAL 92 H 0.10 0.46 0.14 -0.55 8.24 8.39 3d45B1 VAL 92 HA 0.03 0.03 1.15 -0.75 4.13 4.58 3d45B1 VAL 92 HB -0.02 0.13 0.02 -0.04 2.12 2.21 3d45B1 VAL 92 HG13 -1.09 -0.01 -0.33 -0.04 0.97 -0.51 3d45B1 VAL 92 HG23 0.08 -0.03 -0.11 -0.04 0.95 0.84 3d45B1 PHE 93 H 0.28 0.75 0.03 -0.55 8.34 8.84 3d45B1 PHE 93 HA 0.18 0.09 0.53 -0.75 4.62 4.67 3d45B1 PHE 93 HB2 0.10 0.10 -0.12 -0.04 3.15 3.19 3d45B1 PHE 93 HB3 0.11 -0.07 -0.12 -0.04 3.06 2.93 3d45B1 PHE 93 HD2 0.21 -0.02 -0.12 -0.04 7.28 7.30 3d45B1 PHE 93 HE2 0.46 -0.04 -0.08 -0.04 7.38 7.67 3d45B1 PHE 93 HZ 0.26 -0.03 -0.07 -0.04 7.32 7.44 3d45B1 PRO 94 HA -0.50 0.11 0.33 -0.51 4.44 3.87 3d45B1 PRO 94 HB2 -0.26 -0.01 0.18 -0.04 2.28 2.14 3d45B1 PRO 94 HB3 -0.35 0.04 0.07 -0.04 2.02 1.73 3d45B1 PRO 94 HG2 -0.27 0.05 0.02 -0.04 2.03 1.79 3d45B1 PRO 94 HG3 0.02 -0.01 0.00 -0.04 2.03 2.00 3d45B1 PRO 94 HD2 -0.61 0.09 0.03 -0.04 3.68 3.15 3d45B1 PRO 94 HD3 0.01 0.12 0.06 -0.04 3.65 3.80 3d45B1 LYS 95 H -0.18 0.63 0.12 -0.55 8.42 8.44 3d45B1 LYS 95 HA 0.04 0.03 0.47 -0.75 4.32 4.11 3d45B1 LYS 95 HB2 0.38 0.02 0.06 -0.04 1.87 2.30 3d45B1 LYS 95 HB3 0.11 -0.04 0.13 -0.04 1.79 1.95 3d45B1 LYS 95 HG2 0.14 0.24 -0.17 -0.04 1.46 1.62 3d45B1 LYS 95 HG3 0.23 -0.05 0.04 -0.04 1.46 1.64 3d45B1 LYS 95 HD2 0.16 -0.03 0.02 -0.04 1.69 1.81 3d45B1 LYS 95 HD3 0.15 -0.01 0.02 -0.04 1.68 1.80 3d45B1 LYS 95 HE2 0.12 -0.09 0.02 -0.04 2.99 2.99 3d45B1 LYS 95 HE3 0.14 0.10 -0.02 -0.04 2.99 3.17 3d45B1 PRO 96 HA 0.01 0.06 0.37 -0.51 4.44 4.38 3d45B1 PRO 96 HB2 0.03 0.11 -0.03 -0.04 2.28 2.36 3d45B1 PRO 96 HB3 0.02 0.03 0.11 -0.04 2.02 2.14 3d45B1 PRO 96 HG2 0.07 0.00 0.06 -0.04 2.03 2.13 3d45B1 PRO 96 HG3 0.06 -0.00 0.08 -0.04 2.03 2.12 3d45B1 PRO 96 HD2 0.13 0.03 0.24 -0.04 3.68 4.04 3d45B1 PRO 96 HD3 0.04 0.16 0.27 -0.04 3.65 4.08 3d45B1 PHE 97 H 0.16 0.06 0.18 -0.55 8.34 8.19 3d45B1 PHE 97 HA -0.00 0.19 0.65 -0.75 4.62 4.71 3d45B1 PHE 97 HB2 -0.03 0.08 0.14 -0.04 3.15 3.30 3d45B1 PHE 97 HB3 -0.01 -0.12 0.15 -0.04 3.06 3.03 3d45B1 PHE 97 HD2 0.00 0.04 0.07 -0.04 7.28 7.35 3d45B1 PHE 97 HE2 0.01 -0.02 0.00 -0.04 7.38 7.34 3d45B1 PHE 97 HZ 0.02 -0.07 0.03 -0.04 7.32 7.25 3d45B1 SER 98 H 0.04 0.04 0.07 -0.55 8.46 8.06 3d45B1 SER 98 HA -0.19 0.29 0.85 -0.75 4.49 4.68 3d45B1 SER 98 HB2 -0.13 -0.10 0.23 -0.04 3.95 3.91 3d45B1 SER 98 HB3 -0.29 0.14 -0.05 -0.04 3.93 3.69 3d45B1 ARG 99 H -0.07 0.13 0.18 -0.55 8.46 8.15 3d45B1 ARG 99 HA -0.02 0.24 0.70 -0.75 4.34 4.50 3d45B1 ARG 99 HB2 -0.02 0.02 0.02 -0.04 1.90 1.87 3d45B1 ARG 99 HB3 -0.02 0.05 0.11 -0.04 1.80 1.89 3d45B1 ARG 99 HG2 -0.06 -0.11 0.16 -0.04 1.67 1.61 3d45B1 ARG 99 HG3 -0.04 0.02 0.04 -0.04 1.67 1.65 3d45B1 ARG 99 HD2 -0.03 0.08 -0.14 -0.04 3.22 3.09 3d45B1 ARG 99 HD3 -0.06 0.03 -0.03 -0.04 3.22 3.11 3d45B1 SER 100 H -0.03 -0.13 -0.00 -0.55 8.46 7.75 3d45B1 SER 100 HA -0.01 0.23 0.78 -0.75 4.49 4.74 3d45B1 SER 100 HB2 -0.00 0.06 -0.01 -0.04 3.95 3.95 3d45B1 SER 100 HB3 -0.01 0.02 0.01 -0.04 3.93 3.91 3d45B1 SER 101 H 0.00 -0.22 -0.13 -0.55 8.46 7.56 3d45B1 SER 101 HA 0.03 0.13 0.45 -0.75 4.49 4.34 3d45B1 SER 101 HB2 0.09 -0.01 0.14 -0.04 3.95 4.13 3d45B1 SER 101 HB3 0.05 -0.17 0.11 -0.04 3.93 3.89 3d45B1 PRO 102 HA -0.00 0.05 0.38 -0.51 4.44 4.37 3d45B1 PRO 102 HB2 -0.02 0.01 -0.01 -0.04 2.28 2.22 3d45B1 PRO 102 HB3 -0.01 0.03 0.05 -0.04 2.02 2.05 3d45B1 PRO 102 HG2 -0.00 -0.01 0.09 -0.04 2.03 2.06 3d45B1 PRO 102 HG3 0.00 0.06 0.09 -0.04 2.03 2.14 3d45B1 PRO 102 HD2 0.01 0.06 0.21 -0.04 3.68 3.92 3d45B1 PRO 102 HD3 0.02 0.13 0.22 -0.04 3.65 3.98 3d45B1 ASP 103 H -0.01 0.13 0.11 -0.55 8.40 8.09 3d45B1 ASP 103 HA -0.01 0.16 0.83 -0.75 4.63 4.85 3d45B1 ASP 103 HB2 -0.00 0.05 0.06 -0.04 2.71 2.78 3d45B1 ASP 103 HB3 -0.01 -0.05 0.17 -0.04 2.70 2.77 3d45B1 VAL 104 H -0.02 0.25 0.10 -0.55 8.24 8.01 3d45B1 VAL 104 HA 0.01 0.01 0.17 -0.75 4.13 3.57 3d45B1 VAL 104 HB 0.10 -0.00 0.01 -0.04 2.12 2.19 3d45B1 VAL 104 HG13 0.07 -0.01 -0.07 -0.04 0.97 0.92 3d45B1 VAL 104 HG23 -0.08 0.03 0.02 -0.04 0.95 0.88 3d45B1 LYS 105 H 0.03 0.18 0.08 -0.55 8.42 8.15 3d45B1 LYS 105 HA -0.13 0.15 0.94 -0.75 4.32 4.53 3d45B1 LYS 105 HB2 -0.03 -0.05 0.20 -0.04 1.87 1.95 3d45B1 LYS 105 HB3 -0.07 -0.01 0.07 -0.04 1.79 1.74 3d45B1 LYS 105 HG2 -0.05 -0.07 -0.01 -0.04 1.46 1.30 3d45B1 LYS 105 HG3 -0.04 0.15 -0.29 -0.04 1.46 1.24 3d45B1 LYS 105 HD2 -0.01 0.13 0.06 -0.04 1.69 1.83 3d45B1 LYS 105 HD3 -0.02 -0.09 0.04 -0.04 1.68 1.57 3d45B1 LYS 105 HE2 -0.01 -0.09 0.02 -0.04 2.99 2.87 3d45B1 LYS 105 HE3 -0.02 -0.07 0.00 -0.04 2.99 2.86 3d45B1 PHE 106 H -0.45 0.14 0.02 -0.55 8.34 7.50 3d45B1 PHE 106 HA -0.02 0.31 0.86 -0.75 4.62 5.01 3d45B1 PHE 106 HB2 0.08 -0.01 0.06 -0.04 3.15 3.24 3d45B1 PHE 106 HB3 0.06 0.00 -0.09 -0.04 3.06 3.00 3d45B1 PHE 106 HD2 0.16 0.03 -0.26 -0.04 7.28 7.17 3d45B1 PHE 106 HE2 0.40 0.00 -0.10 -0.04 7.38 7.64 3d45B1 PHE 106 HZ 0.63 -0.01 -0.07 -0.04 7.32 7.83 3d45B1 VAL 107 H 0.14 0.50 0.23 -0.55 8.24 8.56 3d45B1 VAL 107 HA 0.05 0.17 0.88 -0.75 4.13 4.47 3d45B1 VAL 107 HB -0.58 -0.06 -0.22 -0.04 2.12 1.22 3d45B1 VAL 107 HG13 0.08 0.01 -0.08 -0.04 0.97 0.94 3d45B1 VAL 107 HG23 -0.14 0.04 -0.21 -0.04 0.95 0.59 3d45B1 CYS 108 H 0.21 0.21 0.13 -0.55 8.50 8.50 3d45B1 CYS 108 HA 0.41 0.18 0.75 -0.75 4.58 5.18 3d45B1 CYS 108 HB2 0.20 -0.01 0.04 -0.04 2.97 3.16 3d45B1 CYS 108 HB3 0.24 -0.01 -0.04 -0.04 2.97 3.12 3d45B1 GLN 109 H 0.12 0.58 0.21 -0.55 8.47 8.84 3d45B1 GLN 109 HA 0.11 0.18 0.94 -0.75 4.36 4.84 3d45B1 GLN 109 HB2 -0.09 0.22 -0.01 -0.04 2.15 2.23 3d45B1 GLN 109 HB3 -0.24 -0.06 0.30 -0.04 2.02 1.99 3d45B1 GLN 109 HG2 -0.05 -0.34 -0.02 -0.04 2.40 1.95 3d45B1 GLN 109 HG3 -0.00 0.02 0.06 -0.04 2.39 2.43 3d45B1 GLN 109 HE21 -0.05 0.08 0.13 -0.04 6.97 7.08 3d45B1 GLN 109 HE22 -0.02 -0.04 0.08 -0.04 7.69 7.67 3d45B1 SER 110 H 0.06 0.26 0.17 -0.55 8.46 8.41 3d45B1 SER 110 HA 0.07 0.07 0.17 -0.75 4.49 4.05 3d45B1 SER 110 HB2 0.04 0.01 0.15 -0.04 3.95 4.10 3d45B1 SER 110 HB3 0.04 0.05 0.07 -0.04 3.93 4.05 3d45B1 SER 111 H 0.03 0.10 -0.07 -0.55 8.46 7.98 3d45B1 SER 111 HA 0.07 0.11 0.47 -0.75 4.49 4.38 3d45B1 SER 111 HB2 0.03 0.06 0.01 -0.04 3.95 4.01 3d45B1 SER 111 HB3 0.03 0.06 0.11 -0.04 3.93 4.09 3d45B1 SER 112 H 0.02 0.07 -0.08 -0.55 8.46 7.92 3d45B1 SER 112 HA 0.07 0.01 0.43 -0.75 4.49 4.24 3d45B1 SER 112 HB2 0.03 0.30 0.12 -0.04 3.95 4.36 3d45B1 SER 112 HB3 0.01 0.02 -0.04 -0.04 3.93 3.88 3d45B1 ILE 113 H 0.12 0.43 -0.18 -0.55 8.25 8.07 3d45B1 ILE 113 HA 0.30 0.06 0.37 -0.75 4.18 4.15 3d45B1 ILE 113 HB 0.09 0.03 0.10 -0.04 1.89 2.07 3d45B1 ILE 113 HG12 0.16 0.24 0.03 -0.04 1.49 1.88 3d45B1 ILE 113 HG13 0.16 -0.07 -0.11 -0.04 1.21 1.15 3d45B1 ILE 113 HG23 -0.01 -0.01 -0.07 -0.04 0.93 0.80 3d45B1 ILE 113 HD13 0.39 0.00 0.04 -0.04 0.88 1.27 3d45B1 ASP 114 H 0.11 0.64 0.06 -0.55 8.40 8.65 3d45B1 ASP 114 HA 0.09 -0.02 0.44 -0.75 4.63 4.40 3d45B1 ASP 114 HB2 0.07 0.13 0.20 -0.04 2.71 3.07 3d45B1 ASP 114 HB3 0.09 0.06 0.16 -0.04 2.70 2.97 3d45B1 PHE 115 H 0.23 0.75 -0.10 -0.55 8.34 8.66 3d45B1 PHE 115 HA 0.02 0.01 0.51 -0.75 4.62 4.41 3d45B1 PHE 115 HB2 0.01 -0.02 0.09 -0.04 3.15 3.18 3d45B1 PHE 115 HB3 0.01 0.08 0.18 -0.04 3.06 3.29 3d45B1 PHE 115 HD2 -0.02 0.01 -0.12 -0.04 7.28 7.11 3d45B1 PHE 115 HE2 -0.15 -0.00 -0.06 -0.04 7.38 7.13 3d45B1 PHE 115 HZ -0.16 -0.01 -0.05 -0.04 7.32 7.07 3d45B1 LEU 116 H 0.26 0.65 0.03 -0.55 8.37 8.77 3d45B1 LEU 116 HA 0.08 -0.01 0.34 -0.75 4.35 4.01 3d45B1 LEU 116 HB2 0.12 0.17 0.22 -0.04 1.64 2.11 3d45B1 LEU 116 HB3 -0.48 -0.11 0.02 -0.04 1.64 1.03 3d45B1 LEU 116 HG 0.16 -0.01 0.09 -0.04 1.64 1.84 3d45B1 LEU 116 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 3d45B1 LEU 116 HD23 -0.23 -0.03 0.01 -0.04 0.89 0.60 3d45B1 ALA 117 H 0.21 0.49 -0.33 -0.55 8.40 8.22 3d45B1 ALA 117 HA 0.29 -0.00 0.38 -0.75 4.34 4.26 3d45B1 ALA 117 HB3 0.17 0.04 0.11 -0.04 1.41 1.69 3d45B1 SER 118 H -0.07 0.49 -0.04 -0.55 8.46 8.29 3d45B1 SER 118 HA -0.06 -0.01 0.37 -0.75 4.49 4.04 3d45B1 SER 118 HB2 -0.19 -0.06 0.17 -0.04 3.95 3.83 3d45B1 SER 118 HB3 -0.10 -0.08 0.15 -0.04 3.93 3.87 3d45B1 GLN 119 H -0.08 0.42 -0.84 -0.55 8.47 7.42 3d45B1 GLN 119 HA -0.10 0.16 0.91 -0.75 4.36 4.57 3d45B1 GLN 119 HB2 0.06 0.02 0.10 -0.04 2.15 2.29 3d45B1 GLN 119 HB3 0.03 0.02 0.17 -0.04 2.02 2.20 3d45B1 GLN 119 HG2 -0.51 0.31 -0.16 -0.04 2.40 2.00 3d45B1 GLN 119 HG3 -0.22 -0.12 -0.10 -0.04 2.39 1.92 3d45B1 GLN 119 HE21 -0.59 -0.04 -0.11 -0.04 6.97 6.19 3d45B1 GLN 119 HE22 -1.33 0.08 -0.14 -0.04 7.69 6.26 3d45B1 GLY 120 H 0.01 0.50 0.01 -0.55 8.43 8.41 3d45B1 GLY 120 HA2 0.01 -0.02 0.34 -0.51 4.01 3.83 3d45B1 GLY 120 HA3 -0.00 0.08 0.55 -0.51 4.01 4.13 3d45B1 PHE 121 H 0.14 0.27 -0.23 -0.55 8.34 7.97 3d45B1 PHE 121 HA -0.13 -0.00 0.35 -0.75 4.62 4.09 3d45B1 PHE 121 HB2 -0.14 0.17 0.05 -0.04 3.15 3.19 3d45B1 PHE 121 HB3 -0.45 -0.06 -0.19 -0.04 3.06 2.32 3d45B1 PHE 121 HD2 -1.11 0.00 -0.19 -0.04 7.28 5.94 3d45B1 PHE 121 HE2 -0.56 -0.05 -0.10 -0.04 7.38 6.62 3d45B1 PHE 121 HZ -0.78 0.04 -0.14 -0.04 7.32 6.39 3d45B1 ASP 122 H -0.81 0.16 0.12 -0.55 8.40 7.31 3d45B1 ASP 122 HA -0.13 0.23 1.00 -0.75 4.63 4.98 3d45B1 ASP 122 HB2 -0.21 0.20 0.05 -0.04 2.71 2.72 3d45B1 ASP 122 HB3 -0.39 -0.05 0.20 -0.04 2.70 2.42 3d45B1 PHE 123 H 0.24 0.29 0.08 -0.55 8.34 8.40 3d45B1 PHE 123 HA -0.08 0.11 0.24 -0.75 4.62 4.14 3d45B1 PHE 123 HB2 0.14 0.02 0.06 -0.04 3.15 3.34 3d45B1 PHE 123 HB3 0.27 0.03 0.03 -0.04 3.06 3.35 3d45B1 PHE 123 HD2 0.14 0.01 -0.02 -0.04 7.28 7.37 3d45B1 PHE 123 HE2 0.12 0.04 -0.06 -0.04 7.38 7.43 3d45B1 PHE 123 HZ 0.06 0.17 -0.02 -0.04 7.32 7.49 3d45B1 ASN 124 H 0.05 0.12 -0.15 -0.55 8.53 8.00 3d45B1 ASN 124 HA 0.04 0.08 0.49 -0.75 4.76 4.63 3d45B1 ASN 124 HB2 -0.05 -0.00 0.05 -0.04 2.88 2.84 3d45B1 ASN 124 HB3 -0.05 0.07 -0.03 -0.04 2.79 2.74 3d45B1 ASN 124 HD21 0.02 0.04 -0.00 -0.04 7.03 7.05 3d45B1 ASN 124 HD22 -0.01 0.02 0.01 -0.04 7.74 7.72 3d45B1 LYS 125 H -0.32 0.24 -0.38 -0.55 8.42 7.40 3d45B1 LYS 125 HA -0.39 0.04 0.36 -0.75 4.32 3.58 3d45B1 LYS 125 HB2 -1.01 0.24 0.13 -0.04 1.87 1.18 3d45B1 LYS 125 HB3 -1.83 0.02 -0.03 -0.04 1.79 -0.08 3d45B1 LYS 125 HG2 -0.45 -0.03 -0.00 -0.04 1.46 0.93 3d45B1 LYS 125 HG3 -0.49 -0.04 0.06 -0.04 1.46 0.95 3d45B1 LYS 125 HD2 -0.72 0.01 0.02 -0.04 1.69 0.96 3d45B1 LYS 125 HD3 -0.91 0.01 -0.03 -0.04 1.68 0.71 3d45B1 LYS 125 HE2 -0.16 0.02 -0.01 -0.04 2.99 2.80 3d45B1 LYS 125 HE3 -0.24 -0.02 -0.01 -0.04 2.99 2.68 3d45B1 VAL 126 H -0.38 0.18 -0.26 -0.55 8.24 7.23 3d45B1 VAL 126 HA -0.12 0.11 0.41 -0.75 4.13 3.77 3d45B1 VAL 126 HB -0.71 0.04 0.18 -0.04 2.12 1.59 3d45B1 VAL 126 HG13 -0.62 0.03 -0.14 -0.04 0.97 0.20 3d45B1 VAL 126 HG23 -0.35 0.03 0.01 -0.04 0.95 0.60 3d45B1 PHE 127 H -0.20 0.52 0.05 -0.55 8.34 8.16 3d45B1 PHE 127 HA -0.86 0.15 0.19 -0.75 4.62 3.35 3d45B1 PHE 127 HB2 -0.08 -0.03 0.04 -0.04 3.15 3.04 3d45B1 PHE 127 HB3 -0.21 0.02 0.02 -0.04 3.06 2.84 3d45B1 PHE 127 HD2 -0.08 0.01 -0.08 -0.04 7.28 7.09 3d45B1 PHE 127 HE2 0.44 -0.01 -0.05 -0.04 7.38 7.71 3d45B1 PHE 127 HZ 0.54 -0.03 -0.05 -0.04 7.32 7.74 3d45B1 CYS 128 H -0.08 0.44 0.00 -0.55 8.50 8.32 3d45B1 CYS 128 HA -0.04 0.19 0.90 -0.75 4.58 4.87 3d45B1 CYS 128 HB2 -0.05 0.06 0.05 -0.04 2.97 2.99 3d45B1 CYS 128 HB3 -0.02 -0.03 0.08 -0.04 2.97 2.96 3d45B1 SER 129 H -0.12 0.17 -0.20 -0.55 8.46 7.78 3d45B1 SER 129 HA -0.01 0.18 0.91 -0.75 4.49 4.82 3d45B1 SER 129 HB2 -0.18 0.08 0.16 -0.04 3.95 3.96 3d45B1 SER 129 HB3 -0.08 -0.22 0.24 -0.04 3.93 3.83 3d45B1 GLY 130 H -0.03 0.15 -0.25 -0.55 8.43 7.75 3d45B1 GLY 130 HA2 0.10 0.01 0.31 -0.51 4.01 3.92 3d45B1 GLY 130 HA3 0.21 0.16 0.13 -0.51 4.01 4.00 3d45B1 ILE 131 H 0.07 0.43 0.43 -0.55 8.25 8.64 3d45B1 ILE 131 HA -0.01 0.08 0.65 -0.75 4.18 4.15 3d45B1 ILE 131 HB -0.18 -0.06 0.24 -0.04 1.89 1.85 3d45B1 ILE 131 HG12 -0.07 -0.03 -0.26 -0.04 1.49 1.09 3d45B1 ILE 131 HG13 0.03 -0.04 -0.02 -0.04 1.21 1.14 3d45B1 ILE 131 HG23 -0.57 0.04 0.02 -0.04 0.93 0.38 3d45B1 ILE 131 HD13 0.12 0.04 -0.06 -0.04 0.88 0.94 3d45B1 PRO 132 HA -0.00 0.20 0.65 -0.51 4.44 4.77 3d45B1 PRO 132 HB2 -0.07 0.06 0.08 -0.04 2.28 2.31 3d45B1 PRO 132 HB3 -0.07 0.15 0.22 -0.04 2.02 2.29 3d45B1 PRO 132 HG2 0.03 0.00 0.11 -0.04 2.03 2.14 3d45B1 PRO 132 HG3 0.08 0.07 0.15 -0.04 2.03 2.29 3d45B1 PRO 132 HD2 -0.03 0.03 0.27 -0.04 3.68 3.91 3d45B1 PRO 132 HD3 0.05 0.23 0.40 -0.04 3.65 4.29 3d45B1 TYR 133 H -0.25 0.33 0.20 -0.55 8.29 8.02 3d45B1 TYR 133 HA -0.03 0.14 0.26 -0.75 4.56 4.18 3d45B1 TYR 133 HB2 0.19 -0.04 0.09 -0.04 3.06 3.26 3d45B1 TYR 133 HB3 0.17 0.09 -0.20 -0.04 2.98 2.99 3d45B1 TYR 133 HD2 0.16 0.10 -0.38 -0.04 7.15 6.98 3d45B1 TYR 133 HE2 -0.03 0.06 -0.15 -0.04 6.85 6.68 3d45B1 LEU 134 H 0.12 0.27 0.32 -0.55 8.37 8.53 3d45B1 LEU 134 HA 0.02 0.13 0.75 -0.75 4.35 4.49 3d45B1 LEU 134 HB2 0.00 -0.02 -0.04 -0.04 1.64 1.54 3d45B1 LEU 134 HB3 -0.00 -0.13 0.02 -0.04 1.64 1.48 3d45B1 LEU 134 HG -0.10 0.24 -0.76 -0.04 1.64 0.97 3d45B1 LEU 134 HD13 -0.07 -0.02 -0.22 -0.04 0.93 0.58 3d45B1 LEU 134 HD23 -0.11 0.10 -0.03 -0.04 0.89 0.80 3d45B1 ASN 135 H 0.06 0.02 0.08 -0.55 8.53 8.13 3d45B1 ASN 135 HA 0.05 0.46 0.52 -0.75 4.76 5.05 3d45B1 ASN 135 HB2 0.05 0.09 -0.39 -0.04 2.88 2.60 3d45B1 ASN 135 HB3 0.06 0.21 -0.19 -0.04 2.79 2.84 3d45B1 ASN 135 HD21 0.00 -0.08 0.02 -0.04 7.03 6.94 3d45B1 ASN 135 HD22 0.01 0.16 0.00 -0.04 7.74 7.88 3d45B1 GLN 136 H 0.03 0.50 0.20 -0.55 8.47 8.66 3d45B1 GLN 136 HA 0.01 0.06 0.46 -0.75 4.36 4.13 3d45B1 GLN 136 HB2 0.09 0.36 0.32 -0.04 2.15 2.88 3d45B1 GLN 136 HB3 0.05 -0.09 0.08 -0.04 2.02 2.02 3d45B1 GLN 136 HG2 0.08 -0.01 0.02 -0.04 2.40 2.45 3d45B1 GLN 136 HG3 0.02 -0.05 0.05 -0.04 2.39 2.37 3d45B1 GLN 136 HE21 0.17 0.05 0.01 -0.04 6.97 7.15 3d45B1 GLN 136 HE22 0.07 -0.03 0.00 -0.04 7.69 7.70 3d45B1 GLU 137 H 0.03 0.19 -0.03 -0.55 8.60 8.25 3d45B1 GLU 137 HA 0.02 0.08 0.40 -0.75 4.29 4.04 3d45B1 GLU 137 HB2 0.02 -0.02 0.14 -0.04 2.09 2.18 3d45B1 GLU 137 HB3 0.02 0.04 -0.02 -0.04 1.99 1.98 3d45B1 GLU 137 HG2 0.03 0.04 0.07 -0.04 2.34 2.44 3d45B1 GLU 137 HG3 0.02 0.02 0.03 -0.04 2.34 2.36 3d45B1 GLU 138 H 0.02 0.09 -0.09 -0.55 8.60 8.07 3d45B1 GLU 138 HA 0.01 0.03 0.29 -0.75 4.29 3.87 3d45B1 GLU 138 HB2 0.01 -0.04 0.09 -0.04 2.09 2.11 3d45B1 GLU 138 HB3 0.00 0.06 0.03 -0.04 1.99 2.04 3d45B1 GLU 138 HG2 0.00 0.03 0.08 -0.04 2.34 2.41 3d45B1 GLU 138 HG3 0.00 -0.06 0.09 -0.04 2.34 2.33 3d45B1 GLU 139 H 0.02 0.45 -0.51 -0.55 8.60 8.01 3d45B1 GLU 139 HA 0.01 -0.02 0.38 -0.75 4.29 3.90 3d45B1 GLU 139 HB2 0.02 0.10 -0.01 -0.04 2.09 2.16 3d45B1 GLU 139 HB3 0.01 0.10 0.12 -0.04 1.99 2.18 3d45B1 GLU 139 HG2 0.01 -0.03 -0.16 -0.04 2.34 2.12 3d45B1 GLU 139 HG3 0.01 -0.08 -0.05 -0.04 2.34 2.19 3d45B1 ARG 140 H 0.01 0.58 0.14 -0.55 8.46 8.64 3d45B1 ARG 140 HA 0.01 -0.05 0.40 -0.75 4.34 3.94 3d45B1 ARG 140 HB2 0.01 0.02 0.18 -0.04 1.90 2.06 3d45B1 ARG 140 HB3 0.01 0.04 0.20 -0.04 1.80 2.01 3d45B1 ARG 140 HG2 0.01 0.02 -0.10 -0.04 1.67 1.56 3d45B1 ARG 140 HG3 0.00 -0.04 0.07 -0.04 1.67 1.66 3d45B1 ARG 140 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.14 3d45B1 ARG 140 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.12 3d45B1 GLN 141 H 0.02 0.48 -0.60 -0.55 8.47 7.82 3d45B1 GLN 141 HA 0.01 0.12 0.36 -0.75 4.36 4.10 3d45B1 GLN 141 HB2 0.01 -0.07 -0.04 -0.04 2.15 2.01 3d45B1 GLN 141 HB3 0.02 0.05 -0.15 -0.04 2.02 1.90 3d45B1 GLN 141 HG2 0.02 0.01 -0.07 -0.04 2.40 2.32 3d45B1 GLN 141 HG3 0.02 0.05 -0.55 -0.04 2.39 1.86 3d45B1 GLN 141 HE21 0.01 -0.04 -0.06 -0.04 6.97 6.84 3d45B1 GLN 141 HE22 0.02 0.03 -0.13 -0.04 7.69 7.57 3d45B1 LEU 142 H 0.03 0.72 0.17 -0.55 8.37 8.75 3d45B1 LEU 142 HA 0.04 0.02 0.44 -0.75 4.35 4.09 3d45B1 LEU 142 HB2 0.05 0.17 0.18 -0.04 1.64 1.99 3d45B1 LEU 142 HB3 0.09 -0.09 0.09 -0.04 1.64 1.69 3d45B1 LEU 142 HG 0.10 -0.06 0.06 -0.04 1.64 1.70 3d45B1 LEU 142 HD13 0.04 0.01 0.01 -0.04 0.93 0.95 3d45B1 LEU 142 HD23 0.16 -0.03 0.02 -0.04 0.89 1.00 3d45B1 ARG 143 H 0.02 0.21 -0.79 -0.55 8.46 7.35 3d45B1 ARG 143 HA 0.03 -0.06 0.77 -0.75 4.34 4.32 3d45B1 ARG 143 HB2 0.01 0.30 0.13 -0.04 1.90 2.31 3d45B1 ARG 143 HB3 0.02 -0.13 0.00 -0.04 1.80 1.65 3d45B1 ARG 143 HG2 0.02 -0.09 -0.11 -0.04 1.67 1.45 3d45B1 ARG 143 HG3 0.02 0.33 -0.04 -0.04 1.67 1.94 3d45B1 ARG 143 HD2 0.01 0.01 -0.02 -0.04 3.22 3.18 3d45B1 ARG 143 HD3 0.01 -0.08 -0.04 -0.04 3.22 3.07 3d45B1 GLU 144 H 0.02 0.04 0.05 -0.55 8.60 8.17 3d45B1 GLU 144 HA 0.01 -0.03 0.18 -0.75 4.29 3.70 3d45B1 GLU 144 HB2 0.01 0.25 0.08 -0.04 2.09 2.39 3d45B1 GLU 144 HB3 0.01 -0.04 0.09 -0.04 1.99 2.00 3d45B1 GLU 144 HG2 0.01 -0.01 -0.02 -0.04 2.34 2.27 3d45B1 GLU 144 HG3 0.01 -0.04 0.01 -0.04 2.34 2.28 3d45B1 THR 251 HA 0.01 0.06 0.15 -0.75 4.39 3.86 3d45B1 THR 251 HB 0.02 -0.42 0.24 -0.04 4.32 4.12 3d45B1 THR 251 HG23 0.01 0.04 0.07 -0.04 1.22 1.30 3d45B1 LYS 252 H 0.02 0.15 0.11 -0.55 8.42 8.15 3d45B1 LYS 252 HA 0.03 0.12 0.32 -0.75 4.32 4.03 3d45B1 LYS 252 HB2 0.02 0.00 0.15 -0.04 1.87 2.00 3d45B1 LYS 252 HB3 0.03 0.02 0.01 -0.04 1.79 1.80 3d45B1 LYS 252 HG2 0.03 0.02 0.05 -0.04 1.46 1.52 3d45B1 LYS 252 HG3 0.02 0.02 0.02 -0.04 1.46 1.49 3d45B1 LYS 252 HD2 0.04 0.02 -0.03 -0.04 1.69 1.67 3d45B1 LYS 252 HD3 0.05 -0.04 -0.12 -0.04 1.68 1.54 3d45B1 LYS 252 HE2 0.06 0.02 -0.02 -0.04 2.99 3.01 3d45B1 LYS 252 HE3 0.04 0.01 -0.00 -0.04 2.99 3.00 3d45B1 GLU 253 H 0.03 0.11 -0.14 -0.55 8.60 8.06 3d45B1 GLU 253 HA 0.07 0.13 0.61 -0.75 4.29 4.34 3d45B1 GLU 253 HB2 0.04 0.01 0.12 -0.04 2.09 2.21 3d45B1 GLU 253 HB3 0.04 0.04 0.23 -0.04 1.99 2.26 3d45B1 GLU 253 HG2 0.05 0.05 0.09 -0.04 2.34 2.49 3d45B1 GLU 253 HG3 0.07 0.03 0.06 -0.04 2.34 2.46 3d45B1 GLN 254 H 0.03 0.19 -0.09 -0.55 8.47 8.05 3d45B1 GLN 254 HA 0.03 0.04 0.42 -0.75 4.36 4.09 3d45B1 GLN 254 HB2 0.02 -0.04 0.12 -0.04 2.15 2.21 3d45B1 GLN 254 HB3 0.02 0.30 0.11 -0.04 2.02 2.41 3d45B1 GLN 254 HG2 0.02 0.03 0.01 -0.04 2.40 2.41 3d45B1 GLN 254 HG3 0.02 -0.00 -0.17 -0.04 2.39 2.20 3d45B1 GLN 254 HE21 0.01 -0.01 0.01 -0.04 6.97 6.95 3d45B1 GLN 254 HE22 0.01 0.01 0.01 -0.04 7.69 7.68 3d45B1 GLU 255 H 0.04 0.07 -1.16 -0.55 8.60 7.01 3d45B1 GLU 255 HA 0.03 0.13 0.76 -0.75 4.29 4.46 3d45B1 GLU 255 HB2 0.03 0.08 0.01 -0.04 2.09 2.17 3d45B1 GLU 255 HB3 0.04 -0.02 -0.01 -0.04 1.99 1.95 3d45B1 GLU 255 HG2 0.02 0.04 -0.16 -0.04 2.34 2.20 3d45B1 GLU 255 HG3 0.02 0.00 -0.09 -0.04 2.34 2.23 3d45B1 GLU 256 H 0.07 0.36 0.15 -0.55 8.60 8.62 3d45B1 GLU 256 HA 0.06 0.16 0.89 -0.75 4.29 4.65 3d45B1 GLU 256 HB2 0.17 0.00 0.20 -0.04 2.09 2.43 3d45B1 GLU 256 HB3 0.39 -0.00 0.15 -0.04 1.99 2.48 3d45B1 GLU 256 HG2 0.14 0.01 0.05 -0.04 2.34 2.50 3d45B1 GLU 256 HG3 0.09 0.20 0.01 -0.04 2.34 2.59 3d45B1 LEU 257 H 0.04 0.42 0.04 -0.55 8.37 8.33 3d45B1 LEU 257 HA -0.03 0.12 0.62 -0.75 4.35 4.31 3d45B1 LEU 257 HB2 0.03 0.04 0.03 -0.04 1.64 1.70 3d45B1 LEU 257 HB3 0.02 0.06 0.00 -0.04 1.64 1.68 3d45B1 LEU 257 HG 0.00 -0.03 -0.44 -0.04 1.64 1.13 3d45B1 LEU 257 HD13 0.00 0.00 -0.05 -0.04 0.93 0.84 3d45B1 LEU 257 HD23 0.01 0.02 -0.07 -0.04 0.89 0.81 3d45B1 ASN 258 H 0.01 0.19 -0.33 -0.55 8.53 7.85 3d45B1 ASN 258 HA 0.01 0.10 0.42 -0.75 4.76 4.53 3d45B1 ASN 258 HB2 0.03 0.07 0.05 -0.04 2.88 2.98 3d45B1 ASN 258 HB3 0.04 0.01 0.10 -0.04 2.79 2.90 3d45B1 ASN 258 HD21 0.02 -0.01 0.01 -0.04 7.03 7.01 3d45B1 ASN 258 HD22 0.02 0.16 0.12 -0.04 7.74 7.99 3d45B1 ASP 259 H -0.05 0.06 -0.91 -0.55 8.40 6.95 3d45B1 ASP 259 HA 0.03 0.15 0.81 -0.75 4.63 4.87 3d45B1 ASP 259 HB2 -0.04 0.05 0.11 -0.04 2.71 2.80 3d45B1 ASP 259 HB3 -0.01 0.01 0.03 -0.04 2.70 2.69 3d45B1 ALA 260 H -0.23 0.21 -0.25 -0.55 8.40 7.58 3d45B1 ALA 260 HA -0.41 0.12 0.35 -0.75 4.34 3.65 3d45B1 ALA 260 HB3 -0.77 0.03 0.10 -0.04 1.41 0.73 3d45B1 VAL 261 H -0.10 0.37 -0.07 -0.55 8.24 7.89 3d45B1 VAL 261 HA -0.03 -0.00 0.49 -0.75 4.13 3.84 3d45B1 VAL 261 HB -0.01 -0.01 -0.07 -0.04 2.12 1.98 3d45B1 VAL 261 HG13 -0.00 0.04 -0.02 -0.04 0.97 0.94 3d45B1 VAL 261 HG23 0.00 0.06 -0.10 -0.04 0.95 0.86 3d45B1 GLY 262 H -0.02 0.04 -0.75 -0.55 8.43 7.15 3d45B1 GLY 262 HA2 0.05 0.06 0.20 -0.51 4.01 3.81 3d45B1 GLY 262 HA3 -0.08 0.20 -0.03 -0.51 4.01 3.59 3d45B1 PHE 263 H 0.00 0.86 0.28 -0.55 8.34 8.94 3d45B1 PHE 263 HA -0.40 -0.02 0.44 -0.75 4.62 3.88 3d45B1 PHE 263 HB2 -0.27 0.10 0.10 -0.04 3.15 3.05 3d45B1 PHE 263 HB3 -0.18 0.05 0.04 -0.04 3.06 2.93 3d45B1 PHE 263 HD2 -0.67 0.04 -0.07 -0.04 7.28 6.54 3d45B1 PHE 263 HE2 -1.23 -0.01 -0.08 -0.04 7.38 6.03 3d45B1 PHE 263 HZ -1.10 -0.02 -0.09 -0.04 7.32 6.07 3d45B1 SER 264 H -0.12 0.56 0.06 -0.55 8.46 8.41 3d45B1 SER 264 HA -0.85 -0.03 0.33 -0.75 4.49 3.18 3d45B1 SER 264 HB2 -0.21 0.05 0.15 -0.04 3.95 3.90 3d45B1 SER 264 HB3 -0.63 -0.01 0.12 -0.04 3.93 3.37 3d45B1 ARG 265 H -0.27 0.42 -0.72 -0.55 8.46 7.33 3d45B1 ARG 265 HA -0.15 0.04 0.35 -0.75 4.34 3.82 3d45B1 ARG 265 HB2 0.05 0.12 0.05 -0.04 1.90 2.07 3d45B1 ARG 265 HB3 0.11 -0.06 -0.01 -0.04 1.80 1.80 3d45B1 ARG 265 HG2 0.05 -0.05 -0.09 -0.04 1.67 1.54 3d45B1 ARG 265 HG3 -0.01 0.03 -0.25 -0.04 1.67 1.39 3d45B1 ARG 265 HD2 0.07 0.01 0.01 -0.04 3.22 3.27 3d45B1 ARG 265 HD3 0.15 0.04 0.02 -0.04 3.22 3.38 3d45B1 VAL 266 H -0.53 0.47 -0.08 -0.55 8.24 7.55 3d45B1 VAL 266 HA -0.27 0.03 0.44 -0.75 4.13 3.59 3d45B1 VAL 266 HB -1.47 0.05 0.06 -0.04 2.12 0.72 3d45B1 VAL 266 HG13 -0.70 -0.02 -0.07 -0.04 0.97 0.13 3d45B1 VAL 266 HG23 -0.41 0.02 0.07 -0.04 0.95 0.59 3d45B1 ILE 267 H -0.92 0.27 -0.16 -0.55 8.25 6.89 3d45B1 ILE 267 HA -0.26 0.00 0.40 -0.75 4.18 3.57 3d45B1 ILE 267 HB -0.54 0.15 0.09 -0.04 1.89 1.55 3d45B1 ILE 267 HG12 -1.45 0.05 -0.03 -0.04 1.49 0.02 3d45B1 ILE 267 HG13 -0.75 0.02 -0.05 -0.04 1.21 0.40 3d45B1 ILE 267 HG23 0.36 0.01 -0.12 -0.04 0.93 1.13 3d45B1 ILE 267 HD13 -0.83 -0.03 -0.14 -0.04 0.88 -0.16 3d45B1 HIS 268 H -0.39 0.57 -0.16 -0.55 8.41 7.88 3d45B1 HIS 268 HA 0.01 0.04 0.45 -0.75 4.63 4.38 3d45B1 HIS 268 HB2 -0.09 0.12 0.14 -0.04 3.26 3.39 3d45B1 HIS 268 HB3 -0.06 -0.04 0.02 -0.04 3.20 3.07 3d45B1 HIS 268 HD2 -0.09 -0.09 -0.12 -0.04 6.97 6.63 3d45B1 HIS 268 HE1 -0.64 0.06 0.02 -0.04 7.75 7.15 3d45B1 ALA 269 H -0.03 0.41 -0.29 -0.55 8.40 7.94 3d45B1 ALA 269 HA -0.03 0.00 0.33 -0.75 4.34 3.89 3d45B1 ALA 269 HB3 0.02 0.03 0.11 -0.04 1.41 1.52 3d45B1 ILE 270 H -0.05 0.45 -0.08 -0.55 8.25 8.02 3d45B1 ILE 270 HA 0.14 0.01 0.39 -0.75 4.18 3.97 3d45B1 ILE 270 HB 0.21 0.05 0.11 -0.04 1.89 2.22 3d45B1 ILE 270 HG12 -0.44 -0.03 -0.06 -0.04 1.49 0.92 3d45B1 ILE 270 HG13 -0.22 0.06 0.02 -0.04 1.21 1.03 3d45B1 ILE 270 HG23 0.43 -0.00 -0.16 -0.04 0.93 1.15 3d45B1 ILE 270 HD13 -0.12 -0.04 -0.13 -0.04 0.88 0.55 3d45B1 ALA 271 H 0.12 0.66 -0.02 -0.55 8.40 8.62 3d45B1 ALA 271 HA -0.01 0.28 0.52 -0.75 4.34 4.38 3d45B1 ALA 271 HB3 -0.09 -0.05 0.21 -0.04 1.41 1.43 3d45B1 ASN 272 H 0.05 0.44 -0.32 -0.55 8.53 8.16 3d45B1 ASN 272 HA 0.01 0.10 0.58 -0.75 4.76 4.70 3d45B1 ASN 272 HB2 0.00 0.05 0.10 -0.04 2.88 2.99 3d45B1 ASN 272 HB3 -0.01 -0.10 0.02 -0.04 2.79 2.66 3d45B1 ASN 272 HD21 -0.04 -0.13 -0.03 -0.04 7.03 6.78 3d45B1 ASN 272 HD22 -0.02 -0.06 -0.15 -0.04 7.74 7.47 3d45B1 SER 273 H 0.11 0.53 0.04 -0.55 8.46 8.58 3d45B1 SER 273 HA 0.08 -0.02 0.37 -0.75 4.49 4.16 3d45B1 SER 273 HB2 0.20 0.03 0.08 -0.04 3.95 4.22 3d45B1 SER 273 HB3 0.20 0.06 0.12 -0.04 3.93 4.27 3d45B1 GLY 274 H 0.10 0.28 -0.67 -0.55 8.43 7.60 3d45B1 GLY 274 HA2 0.06 0.05 0.27 -0.51 4.01 3.88 3d45B1 GLY 274 HA3 0.05 -0.00 0.34 -0.51 4.01 3.88 3d45B1 LYS 275 H 0.10 -0.01 -0.72 -0.55 8.42 7.23 3d45B1 LYS 275 HA -0.02 0.08 0.51 -0.75 4.32 4.15 3d45B1 LYS 275 HB2 -0.33 -0.09 -0.09 -0.04 1.87 1.32 3d45B1 LYS 275 HB3 -0.25 0.09 0.05 -0.04 1.79 1.63 3d45B1 LYS 275 HG2 0.00 -0.02 0.01 -0.04 1.46 1.41 3d45B1 LYS 275 HG3 0.06 0.12 -0.10 -0.04 1.46 1.49 3d45B1 LYS 275 HD2 0.15 -0.02 -0.00 -0.04 1.69 1.77 3d45B1 LYS 275 HD3 -0.09 0.13 -0.08 -0.04 1.68 1.60 3d45B1 LYS 275 HE2 0.05 -0.02 0.04 -0.04 2.99 3.02 3d45B1 LYS 275 HE3 0.07 -0.06 0.06 -0.04 2.99 3.02 3d45B1 LEU 276 H -0.09 0.18 0.21 -0.55 8.37 8.12 3d45B1 LEU 276 HA -0.15 0.20 0.53 -0.75 4.35 4.18 3d45B1 LEU 276 HB2 -0.21 0.03 0.05 -0.04 1.64 1.47 3d45B1 LEU 276 HB3 -0.12 -0.01 0.15 -0.04 1.64 1.62 3d45B1 LEU 276 HG -0.37 -0.03 -0.49 -0.04 1.64 0.71 3d45B1 LEU 276 HD13 -0.74 0.03 -0.45 -0.04 0.93 -0.28 3d45B1 LEU 276 HD23 -0.47 -0.01 -0.13 -0.04 0.89 0.23 3d45B1 VAL 277 H -0.12 0.85 0.41 -0.55 8.24 8.83 3d45B1 VAL 277 HA 0.07 0.22 0.90 -0.75 4.13 4.57 3d45B1 VAL 277 HB -0.12 -0.04 0.14 -0.04 2.12 2.05 3d45B1 VAL 277 HG13 -0.12 -0.05 -0.20 -0.04 0.97 0.56 3d45B1 VAL 277 HG23 0.18 0.06 -0.12 -0.04 0.95 1.02 3d45B1 VAL 278 H -0.02 0.58 0.40 -0.55 8.24 8.65 3d45B1 VAL 278 HA -0.23 0.23 1.06 -0.75 4.13 4.43 3d45B1 VAL 278 HB -0.17 -0.04 0.18 -0.04 2.12 2.05 3d45B1 VAL 278 HG13 -0.27 0.00 -0.07 -0.04 0.97 0.59 3d45B1 VAL 278 HG23 -0.90 0.02 -0.12 -0.04 0.95 -0.09 3d45B1 GLY 279 H -0.11 0.36 0.33 -0.55 8.43 8.46 3d45B1 GLY 279 HA2 -0.04 0.36 0.92 -0.51 4.01 4.75 3d45B1 GLY 279 HA3 -0.04 -0.05 0.35 -0.51 4.01 3.75 3d45B1 HIS 280 H 0.04 0.32 0.17 -0.55 8.41 8.39 3d45B1 HIS 280 HA -0.10 -0.07 1.01 -0.75 4.63 4.71 3d45B1 HIS 280 HB2 -0.10 0.10 0.09 -0.04 3.26 3.31 3d45B1 HIS 280 HB3 -0.07 0.05 0.21 -0.04 3.20 3.35 3d45B1 HIS 280 HD2 -0.17 -0.02 -0.01 -0.04 6.97 6.74 3d45B1 HIS 280 HE1 -0.11 -0.01 0.11 -0.04 7.75 7.69 3d45B1 ASN 281 H -0.36 0.01 0.10 -0.55 8.53 7.74 3d45B1 ASN 281 HA -0.02 0.03 0.35 -0.75 4.76 4.36 3d45B1 ASN 281 HB2 -0.40 0.03 -0.03 -0.04 2.88 2.44 3d45B1 ASN 281 HB3 -0.08 0.23 0.18 -0.04 2.79 3.08 3d45B1 ASN 281 HD21 0.10 0.02 0.01 -0.04 7.03 7.11 3d45B1 ASN 281 HD22 0.04 -0.00 0.03 -0.04 7.74 7.76 3d45B1 MET 282 H 0.02 0.05 -0.02 -0.55 8.47 7.97 3d45B1 MET 282 HA 0.04 0.20 0.16 -0.75 4.52 4.17 3d45B1 MET 282 HB2 0.01 0.05 0.07 -0.04 2.15 2.24 3d45B1 MET 282 HB3 -0.01 -0.04 -0.12 -0.04 2.03 1.82 3d45B1 MET 282 HG2 -0.01 -0.15 -0.04 -0.04 2.63 2.39 3d45B1 MET 282 HG3 0.03 0.06 -0.13 -0.04 2.56 2.48 3d45B1 MET 282 HE3 -0.06 0.05 -0.14 -0.04 2.10 1.91 3d45B1 LEU 283 H 0.06 0.21 -0.16 -0.55 8.37 7.93 3d45B1 LEU 283 HA 0.08 0.07 0.33 -0.75 4.35 4.08 3d45B1 LEU 283 HB2 0.05 0.10 0.06 -0.04 1.64 1.81 3d45B1 LEU 283 HB3 0.00 0.04 -0.04 -0.04 1.64 1.60 3d45B1 LEU 283 HG 0.05 0.01 -0.09 -0.04 1.64 1.57 3d45B1 LEU 283 HD13 -0.02 0.01 -0.10 -0.04 0.93 0.78 3d45B1 LEU 283 HD23 0.06 -0.01 -0.01 -0.04 0.89 0.89 3d45B1 LEU 284 H -0.02 0.15 -0.12 -0.55 8.37 7.84 3d45B1 LEU 284 HA -0.26 0.11 0.53 -0.75 4.35 3.97 3d45B1 LEU 284 HB2 -0.07 0.01 0.10 -0.04 1.64 1.63 3d45B1 LEU 284 HB3 -0.51 0.05 -0.06 -0.04 1.64 1.07 3d45B1 LEU 284 HG -0.15 -0.05 -0.02 -0.04 1.64 1.38 3d45B1 LEU 284 HD13 -0.10 0.02 0.00 -0.04 0.93 0.82 3d45B1 LEU 284 HD23 -0.45 0.02 -0.01 -0.04 0.89 0.41 3d45B1 ASP 285 H 0.09 0.07 -0.17 -0.55 8.40 7.85 3d45B1 ASP 285 HA 0.40 0.02 0.25 -0.75 4.63 4.54 3d45B1 ASP 285 HB2 0.07 0.06 0.09 -0.04 2.71 2.89 3d45B1 ASP 285 HB3 0.10 0.02 -0.01 -0.04 2.70 2.77 3d45B1 VAL 286 H 0.09 0.54 -0.20 -0.55 8.24 8.12 3d45B1 VAL 286 HA 0.21 0.01 0.28 -0.75 4.13 3.88 3d45B1 VAL 286 HB 0.19 0.06 0.10 -0.04 2.12 2.43 3d45B1 VAL 286 HG13 0.34 0.01 -0.14 -0.04 0.97 1.13 3d45B1 VAL 286 HG23 0.06 0.01 -0.04 -0.04 0.95 0.94 3d45B1 MET 287 H 0.10 0.54 -0.03 -0.55 8.47 8.54 3d45B1 MET 287 HA 0.39 -0.01 0.29 -0.75 4.52 4.44 3d45B1 MET 287 HB2 -0.14 -0.01 0.15 -0.04 2.15 2.11 3d45B1 MET 287 HB3 -0.04 -0.01 0.01 -0.04 2.03 1.94 3d45B1 MET 287 HG2 -0.31 -0.04 0.02 -0.04 2.63 2.26 3d45B1 MET 287 HG3 0.02 0.13 0.11 -0.04 2.56 2.77 3d45B1 MET 287 HE3 -0.37 0.01 -0.12 -0.04 2.10 1.57 3d45B1 HIS 288 H -0.11 0.51 -0.04 -0.55 8.41 8.22 3d45B1 HIS 288 HA 0.05 0.04 0.46 -0.75 4.63 4.42 3d45B1 HIS 288 HB2 0.03 0.10 0.08 -0.04 3.26 3.44 3d45B1 HIS 288 HB3 0.03 -0.07 -0.04 -0.04 3.20 3.08 3d45B1 HIS 288 HD2 -0.13 -0.04 -0.07 -0.04 6.97 6.68 3d45B1 HIS 288 HE1 -0.63 0.01 -0.04 -0.04 7.75 7.04 3d45B1 THR 289 H 0.32 0.69 -0.07 -0.55 8.28 8.67 3d45B1 THR 289 HA 0.45 -0.05 0.28 -0.75 4.39 4.32 3d45B1 THR 289 HB 0.42 0.16 0.15 -0.04 4.32 5.01 3d45B1 THR 289 HG23 0.69 -0.01 -0.17 -0.04 1.22 1.68 3d45B1 ILE 290 H 0.34 0.52 -0.09 -0.55 8.25 8.47 3d45B1 ILE 290 HA 0.47 0.04 0.51 -0.75 4.18 4.45 3d45B1 ILE 290 HB 0.11 -0.04 0.07 -0.04 1.89 1.98 3d45B1 ILE 290 HG12 0.30 -0.04 -0.00 -0.04 1.49 1.70 3d45B1 ILE 290 HG13 0.33 0.14 0.10 -0.04 1.21 1.73 3d45B1 ILE 290 HG23 0.06 0.03 -0.02 -0.04 0.93 0.96 3d45B1 ILE 290 HD13 0.22 -0.01 -0.10 -0.04 0.88 0.95 3d45B1 HIS 291 H 0.32 0.57 -0.06 -0.55 8.41 8.70 3d45B1 HIS 291 HA 0.12 0.18 0.39 -0.75 4.63 4.57 3d45B1 HIS 291 HB2 0.13 0.07 0.17 -0.04 3.26 3.59 3d45B1 HIS 291 HB3 0.07 0.03 0.21 -0.04 3.20 3.47 3d45B1 HIS 291 HD2 -0.03 0.08 -0.01 -0.04 6.97 6.97 3d45B1 HIS 291 HE1 0.01 -0.04 0.05 -0.04 7.75 7.73 3d45B1 GLN 292 H -0.03 0.88 -0.06 -0.55 8.47 8.72 3d45B1 GLN 292 HA -0.20 0.06 0.50 -0.75 4.36 3.97 3d45B1 GLN 292 HB2 -0.52 0.14 0.06 -0.04 2.15 1.79 3d45B1 GLN 292 HB3 -1.63 -0.03 -0.14 -0.04 2.02 0.18 3d45B1 GLN 292 HG2 -0.16 -0.02 0.00 -0.04 2.40 2.19 3d45B1 GLN 292 HG3 -0.13 0.03 -0.01 -0.04 2.39 2.24 3d45B1 GLN 292 HE21 -0.13 0.43 0.07 -0.04 6.97 7.30 3d45B1 GLN 292 HE22 -0.92 -0.02 -0.09 -0.04 7.69 6.63 3d45B1 PHE 293 H 0.01 0.39 -0.13 -0.55 8.34 8.06 3d45B1 PHE 293 HA -0.01 0.17 0.67 -0.75 4.62 4.70 3d45B1 PHE 293 HB2 0.06 0.12 0.03 -0.04 3.15 3.32 3d45B1 PHE 293 HB3 -0.26 -0.05 0.10 -0.04 3.06 2.80 3d45B1 PHE 293 HD2 -0.01 0.09 -0.08 -0.04 7.28 7.23 3d45B1 PHE 293 HE2 -0.34 -0.03 -0.13 -0.04 7.38 6.83 3d45B1 PHE 293 HZ 0.01 -0.01 -0.14 -0.04 7.32 7.15 3d45B1 TYR 294 H 0.24 0.50 -0.01 -0.55 8.29 8.47 3d45B1 TYR 294 HA 0.12 0.06 1.12 -0.75 4.56 5.11 3d45B1 TYR 294 HB2 0.10 0.08 0.24 -0.04 3.06 3.44 3d45B1 TYR 294 HB3 0.05 -0.03 0.04 -0.04 2.98 3.00 3d45B1 TYR 294 HD2 0.10 -0.03 -0.06 -0.04 7.15 7.12 3d45B1 TYR 294 HE2 -0.00 -0.02 -0.09 -0.04 6.85 6.70 3d45B1 CYS 295 H 0.19 0.69 0.25 -0.55 8.50 9.08 3d45B1 CYS 295 HA 0.04 -0.02 0.40 -0.75 4.58 4.25 3d45B1 CYS 295 HB2 0.07 -0.03 0.13 -0.04 2.97 3.10 3d45B1 CYS 295 HB3 0.10 0.08 -0.11 -0.04 2.97 3.00 3d45B1 PRO 296 HA 0.12 0.03 0.43 -0.51 4.44 4.51 3d45B1 PRO 296 HB2 0.10 0.09 -0.09 -0.04 2.28 2.34 3d45B1 PRO 296 HB3 0.07 0.02 0.11 -0.04 2.02 2.17 3d45B1 PRO 296 HG2 0.06 0.00 0.05 -0.04 2.03 2.10 3d45B1 PRO 296 HG3 0.04 0.02 0.07 -0.04 2.03 2.11 3d45B1 PRO 296 HD2 0.04 0.04 0.26 -0.04 3.68 3.97 3d45B1 PRO 296 HD3 -0.01 0.13 0.17 -0.04 3.65 3.90 3d45B1 LEU 297 H 0.47 0.06 0.19 -0.55 8.37 8.54 3d45B1 LEU 297 HA 0.29 0.12 0.52 -0.75 4.35 4.53 3d45B1 LEU 297 HB2 0.06 -0.05 0.16 -0.04 1.64 1.77 3d45B1 LEU 297 HB3 0.14 0.05 -0.03 -0.04 1.64 1.76 3d45B1 LEU 297 HG 0.54 -0.01 0.06 -0.04 1.64 2.19 3d45B1 LEU 297 HD13 0.36 0.05 0.03 -0.04 0.93 1.33 3d45B1 LEU 297 HD23 -0.02 -0.03 0.02 -0.04 0.89 0.82 3d45B1 PRO 298 HA 0.13 0.10 0.31 -0.51 4.44 4.47 3d45B1 PRO 298 HB2 0.12 -0.19 -0.05 -0.04 2.28 2.12 3d45B1 PRO 298 HB3 0.11 0.10 0.02 -0.04 2.02 2.21 3d45B1 PRO 298 HG2 0.28 0.08 -0.13 -0.04 2.03 2.22 3d45B1 PRO 298 HG3 0.17 0.13 -0.37 -0.04 2.03 1.92 3d45B1 PRO 298 HD2 0.55 0.04 0.13 -0.04 3.68 4.36 3d45B1 PRO 298 HD3 0.26 0.23 0.16 -0.04 3.65 4.26 3d45B1 ALA 299 H 0.09 0.11 0.12 -0.55 8.40 8.18 3d45B1 ALA 299 HA 0.10 0.13 0.28 -0.75 4.34 4.09 3d45B1 ALA 299 HB3 0.05 -0.00 0.09 -0.04 1.41 1.50 3d45B1 ASP 300 H 0.10 0.05 -0.28 -0.55 8.40 7.72 3d45B1 ASP 300 HA 0.07 0.28 0.99 -0.75 4.63 5.22 3d45B1 ASP 300 HB2 0.02 -0.01 0.03 -0.04 2.71 2.71 3d45B1 ASP 300 HB3 -0.01 -0.19 0.02 -0.04 2.70 2.48 3d45B1 LEU 301 H -0.12 0.18 0.16 -0.55 8.37 8.03 3d45B1 LEU 301 HA -1.04 0.18 0.46 -0.75 4.35 3.19 3d45B1 LEU 301 HB2 -0.28 0.07 0.11 -0.04 1.64 1.50 3d45B1 LEU 301 HB3 -0.13 -0.06 0.17 -0.04 1.64 1.58 3d45B1 LEU 301 HG -0.09 0.02 -0.21 -0.04 1.64 1.31 3d45B1 LEU 301 HD13 -0.20 0.01 -0.03 -0.04 0.93 0.67 3d45B1 LEU 301 HD23 -0.04 0.00 -0.09 -0.04 0.89 0.72 3d45B1 ASN 302 H -0.07 0.11 -0.03 -0.55 8.53 7.99 3d45B1 ASN 302 HA -0.02 0.09 0.36 -0.75 4.76 4.44 3d45B1 ASN 302 HB2 -0.01 -0.03 0.07 -0.04 2.88 2.87 3d45B1 ASN 302 HB3 -0.01 0.11 0.01 -0.04 2.79 2.86 3d45B1 ASN 302 HD21 -0.00 0.01 0.04 -0.04 7.03 7.04 3d45B1 ASN 302 HD22 -0.00 0.08 0.03 -0.04 7.74 7.80 3d45B1 GLU 303 H -0.01 0.02 -0.26 -0.55 8.60 7.80 3d45B1 GLU 303 HA 0.00 0.09 0.48 -0.75 4.29 4.11 3d45B1 GLU 303 HB2 0.03 -0.13 0.05 -0.04 2.09 2.00 3d45B1 GLU 303 HB3 0.06 0.07 -0.05 -0.04 1.99 2.04 3d45B1 GLU 303 HG2 0.01 0.00 0.03 -0.04 2.34 2.34 3d45B1 GLU 303 HG3 0.03 -0.02 0.02 -0.04 2.34 2.33 3d45B1 PHE 304 H 0.03 0.28 -0.49 -0.55 8.34 7.61 3d45B1 PHE 304 HA 0.01 0.09 0.61 -0.75 4.62 4.57 3d45B1 PHE 304 HB2 -0.09 0.07 0.07 -0.04 3.15 3.16 3d45B1 PHE 304 HB3 -0.41 0.10 0.20 -0.04 3.06 2.90 3d45B1 PHE 304 HD2 0.10 0.02 -0.13 -0.04 7.28 7.23 3d45B1 PHE 304 HE2 0.13 0.00 -0.05 -0.04 7.38 7.42 3d45B1 PHE 304 HZ 0.13 -0.02 -0.11 -0.04 7.32 7.28 3d45B1 LYS 305 H 0.04 0.45 0.04 -0.55 8.42 8.40 3d45B1 LYS 305 HA -0.02 0.01 0.42 -0.75 4.32 3.98 3d45B1 LYS 305 HB2 0.01 0.09 0.15 -0.04 1.87 2.08 3d45B1 LYS 305 HB3 0.02 0.04 -0.01 -0.04 1.79 1.79 3d45B1 LYS 305 HG2 0.12 -0.04 0.02 -0.04 1.46 1.52 3d45B1 LYS 305 HG3 0.08 0.07 -0.03 -0.04 1.46 1.54 3d45B1 LYS 305 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.61 3d45B1 LYS 305 HD3 0.04 0.01 -0.03 -0.04 1.68 1.66 3d45B1 LYS 305 HE2 0.05 -0.01 -0.06 -0.04 2.99 2.93 3d45B1 LYS 305 HE3 0.00 -0.09 -0.10 -0.04 2.99 2.76 3d45B1 GLU 306 H -0.04 0.41 -0.14 -0.55 8.60 8.28 3d45B1 GLU 306 HA -0.05 0.08 0.40 -0.75 4.29 3.96 3d45B1 GLU 306 HB2 -0.04 0.08 0.12 -0.04 2.09 2.20 3d45B1 GLU 306 HB3 -0.05 0.02 -0.05 -0.04 1.99 1.88 3d45B1 GLU 306 HG2 -0.02 0.03 0.01 -0.04 2.34 2.32 3d45B1 GLU 306 HG3 -0.02 -0.04 -0.01 -0.04 2.34 2.24 3d45B1 MET 307 H -0.13 0.34 -0.22 -0.55 8.47 7.92 3d45B1 MET 307 HA -0.14 -0.00 0.20 -0.75 4.52 3.82 3d45B1 MET 307 HB2 -0.09 0.15 0.22 -0.04 2.15 2.38 3d45B1 MET 307 HB3 -0.33 0.08 0.13 -0.04 2.03 1.86 3d45B1 MET 307 HG2 -0.15 -0.03 -0.04 -0.04 2.63 2.38 3d45B1 MET 307 HG3 -0.06 -0.03 0.02 -0.04 2.56 2.45 3d45B1 MET 307 HE3 0.07 0.01 -0.03 -0.04 2.10 2.11 3d45B1 ALA 308 H -0.43 0.51 -0.34 -0.55 8.40 7.59 3d45B1 ALA 308 HA -0.26 -0.04 0.34 -0.75 4.34 3.62 3d45B1 ALA 308 HB3 -0.35 0.01 0.10 -0.04 1.41 1.12 3d45B1 ILE 309 H -0.11 0.51 -0.04 -0.55 8.25 8.06 3d45B1 ILE 309 HA -0.01 0.39 0.41 -0.75 4.18 4.21 3d45B1 ILE 309 HB 0.00 0.03 0.20 -0.04 1.89 2.08 3d45B1 ILE 309 HG12 -0.05 0.24 0.12 -0.04 1.49 1.76 3d45B1 ILE 309 HG13 -0.03 -0.03 -0.08 -0.04 1.21 1.02 3d45B1 ILE 309 HG23 0.01 -0.01 0.06 -0.04 0.93 0.96 3d45B1 ILE 309 HD13 -0.00 -0.05 0.00 -0.04 0.88 0.79 3d45B1 CYS 310 H -0.17 0.27 -0.55 -0.55 8.50 7.50 3d45B1 CYS 310 HA -0.10 0.18 0.81 -0.75 4.58 4.71 3d45B1 CYS 310 HB2 -0.20 0.01 -0.13 -0.04 2.97 2.61 3d45B1 CYS 310 HB3 -0.11 -0.05 0.02 -0.04 2.97 2.79 3d45B1 VAL 311 H -0.36 0.25 -0.02 -0.55 8.24 7.56 3d45B1 VAL 311 HA -0.65 0.05 0.61 -0.75 4.13 3.38 3d45B1 VAL 311 HB -0.77 0.06 0.18 -0.04 2.12 1.55 3d45B1 VAL 311 HG13 -1.33 -0.03 -0.04 -0.04 0.97 -0.47 3d45B1 VAL 311 HG23 -0.86 0.04 0.04 -0.04 0.95 0.13 3d45B1 PHE 312 H -0.20 0.54 0.01 -0.55 8.34 8.14 3d45B1 PHE 312 HA 0.00 0.33 0.85 -0.75 4.62 5.05 3d45B1 PHE 312 HB2 -0.01 -0.08 0.03 -0.04 3.15 3.05 3d45B1 PHE 312 HB3 0.02 0.02 -0.11 -0.04 3.06 2.95 3d45B1 PHE 312 HD2 0.04 0.09 -0.13 -0.04 7.28 7.25 3d45B1 PHE 312 HE2 0.11 -0.04 -0.10 -0.04 7.38 7.30 3d45B1 PHE 312 HZ 0.19 -0.06 -0.11 -0.04 7.32 7.30 3d45B1 PRO 313 HA 0.03 0.10 0.63 -0.51 4.44 4.69 3d45B1 PRO 313 HB2 0.04 0.03 -0.06 -0.04 2.28 2.25 3d45B1 PRO 313 HB3 0.02 0.00 0.13 -0.04 2.02 2.13 3d45B1 PRO 313 HG2 0.06 0.05 0.05 -0.04 2.03 2.14 3d45B1 PRO 313 HG3 0.02 0.06 0.08 -0.04 2.03 2.15 3d45B1 PRO 313 HD2 0.06 0.25 0.12 -0.04 3.68 4.07 3d45B1 PRO 313 HD3 -0.03 0.20 -0.29 -0.04 3.65 3.50 3d45B1 ARG 314 H 0.05 0.22 -0.31 -0.55 8.46 7.87 3d45B1 ARG 314 HA -0.11 0.15 0.98 -0.75 4.34 4.60 3d45B1 ARG 314 HB2 -0.10 0.10 -0.13 -0.04 1.90 1.73 3d45B1 ARG 314 HB3 -0.42 -0.08 -0.07 -0.04 1.80 1.19 3d45B1 ARG 314 HG2 0.08 0.07 -0.15 -0.04 1.67 1.63 3d45B1 ARG 314 HG3 0.04 0.10 -0.25 -0.04 1.67 1.51 3d45B1 ARG 314 HD2 0.04 0.01 -0.04 -0.04 3.22 3.19 3d45B1 ARG 314 HD3 0.16 -0.06 -0.04 -0.04 3.22 3.24 3d45B1 LEU 315 H -0.14 0.19 0.15 -0.55 8.37 8.02 3d45B1 LEU 315 HA -0.15 0.46 0.97 -0.75 4.35 4.87 3d45B1 LEU 315 HB2 -0.01 0.03 0.07 -0.04 1.64 1.69 3d45B1 LEU 315 HB3 -0.03 -0.13 -0.12 -0.04 1.64 1.32 3d45B1 LEU 315 HG -0.01 -0.15 -0.09 -0.04 1.64 1.34 3d45B1 LEU 315 HD13 -0.14 0.05 -0.10 -0.04 0.93 0.71 3d45B1 LEU 315 HD23 0.12 0.05 -0.11 -0.04 0.89 0.90 3d45B1 LEU 316 H -0.22 0.59 0.35 -0.55 8.37 8.55 3d45B1 LEU 316 HA -0.06 0.15 0.50 -0.75 4.35 4.18 3d45B1 LEU 316 HB2 -0.25 0.11 -0.12 -0.04 1.64 1.34 3d45B1 LEU 316 HB3 -0.40 -0.00 -0.03 -0.04 1.64 1.16 3d45B1 LEU 316 HG -0.05 -0.01 -0.15 -0.04 1.64 1.39 3d45B1 LEU 316 HD13 0.21 0.02 -0.11 -0.04 0.93 1.00 3d45B1 LEU 316 HD23 -0.30 -0.03 -0.33 -0.04 0.89 0.19 3d45B1 ASP 317 H -0.02 0.38 0.12 -0.55 8.40 8.33 3d45B1 ASP 317 HA -0.09 0.23 0.84 -0.75 4.63 4.86 3d45B1 ASP 317 HB2 0.02 -0.00 0.14 -0.04 2.71 2.83 3d45B1 ASP 317 HB3 0.05 0.22 0.27 -0.04 2.70 3.20 3d45B1 THR 318 H -0.11 0.76 0.44 -0.55 8.28 8.82 3d45B1 THR 318 HA -0.18 0.13 0.34 -0.75 4.39 3.92 3d45B1 THR 318 HB -0.03 0.03 -0.06 -0.04 4.32 4.22 3d45B1 THR 318 HG23 -0.11 0.08 0.01 -0.04 1.22 1.16 3d45B1 LYS 319 H -0.36 -0.11 -0.02 -0.55 8.42 7.38 3d45B1 LYS 319 HA -0.29 0.18 0.34 -0.75 4.32 3.80 3d45B1 LYS 319 HB2 -1.38 -0.11 0.09 -0.04 1.87 0.43 3d45B1 LYS 319 HB3 -1.06 -0.09 0.01 -0.04 1.79 0.61 3d45B1 LYS 319 HG2 -0.84 0.08 -0.02 -0.04 1.46 0.63 3d45B1 LYS 319 HG3 -0.38 0.31 0.05 -0.04 1.46 1.40 3d45B1 LYS 319 HD2 -0.61 -0.12 -0.05 -0.04 1.69 0.87 3d45B1 LYS 319 HD3 -1.74 0.06 -0.11 -0.04 1.68 -0.16 3d45B1 LYS 319 HE2 0.04 0.03 -0.09 -0.04 2.99 2.93 3d45B1 LYS 319 HE3 -0.16 -0.00 -0.17 -0.04 2.99 2.63 3d45B1 LEU 320 H -0.17 0.08 -0.31 -0.55 8.37 7.41 3d45B1 LEU 320 HA 0.27 0.14 0.43 -0.75 4.35 4.44 3d45B1 LEU 320 HB2 0.48 -0.11 -0.04 -0.04 1.64 1.93 3d45B1 LEU 320 HB3 0.13 0.06 0.11 -0.04 1.64 1.90 3d45B1 LEU 320 HG 0.32 0.07 -0.42 -0.04 1.64 1.57 3d45B1 LEU 320 HD13 0.34 0.01 -0.16 -0.04 0.93 1.08 3d45B1 LEU 320 HD23 0.16 -0.01 -0.11 -0.04 0.89 0.88 3d45B1 MET 321 H -0.20 0.25 -0.14 -0.55 8.47 7.84 3d45B1 MET 321 HA -0.52 0.07 0.31 -0.75 4.52 3.63 3d45B1 MET 321 HB2 -0.55 -0.04 0.06 -0.04 2.15 1.59 3d45B1 MET 321 HB3 -0.43 0.03 0.12 -0.04 2.03 1.72 3d45B1 MET 321 HG2 -0.63 0.03 -0.15 -0.04 2.63 1.84 3d45B1 MET 321 HG3 -1.44 0.03 -0.01 -0.04 2.56 1.09 3d45B1 MET 321 HE3 -0.11 -0.01 -0.06 -0.04 2.10 1.88 3d45B1 ALA 322 H -0.25 0.53 -0.05 -0.55 8.40 8.09 3d45B1 ALA 322 HA -0.21 0.04 0.34 -0.75 4.34 3.76 3d45B1 ALA 322 HB3 -0.18 -0.02 -0.01 -0.04 1.41 1.16 3d45B1 SER 323 H 0.04 0.32 -1.04 -0.55 8.46 7.24 3d45B1 SER 323 HA 0.10 0.16 0.75 -0.75 4.49 4.75 3d45B1 SER 323 HB2 0.23 0.06 0.14 -0.04 3.95 4.35 3d45B1 SER 323 HB3 0.23 -0.09 0.18 -0.04 3.93 4.21 3d45B1 THR 324 H 0.29 0.40 -0.29 -0.55 8.28 8.13 3d45B1 THR 324 HA 0.16 0.12 0.86 -0.75 4.39 4.78 3d45B1 THR 324 HB 0.21 -0.07 0.10 -0.04 4.32 4.53 3d45B1 THR 324 HG23 0.26 0.03 -0.22 -0.04 1.22 1.25 3d45B1 GLN 325 H 0.08 0.16 0.13 -0.55 8.47 8.29 3d45B1 GLN 325 HA -0.03 -0.11 0.42 -0.75 4.36 3.90 3d45B1 GLN 325 HB2 -0.00 0.05 0.10 -0.04 2.15 2.25 3d45B1 GLN 325 HB3 -0.03 0.04 0.07 -0.04 2.02 2.06 3d45B1 GLN 325 HG2 0.03 0.01 0.10 -0.04 2.40 2.50 3d45B1 GLN 325 HG3 0.01 0.02 0.04 -0.04 2.39 2.42 3d45B1 GLN 325 HE21 0.02 0.02 -0.07 -0.04 6.97 6.90 3d45B1 GLN 325 HE22 0.02 0.01 -0.01 -0.04 7.69 7.66 3d45B1 PRO 326 HA -0.08 -0.04 0.39 -0.51 4.44 4.20 3d45B1 PRO 326 HB2 -0.03 0.06 0.02 -0.04 2.28 2.29 3d45B1 PRO 326 HB3 -0.03 -0.00 0.11 -0.04 2.02 2.05 3d45B1 PRO 326 HG2 -0.02 0.11 0.05 -0.04 2.03 2.13 3d45B1 PRO 326 HG3 -0.09 0.02 0.05 -0.04 2.03 1.97 3d45B1 PRO 326 HD2 -1.59 0.10 0.20 -0.04 3.68 2.34 3d45B1 PRO 326 HD3 -0.33 0.21 0.50 -0.04 3.65 3.99 3d45B1 PHE 327 H -0.53 0.46 0.05 -0.55 8.34 7.76 3d45B1 PHE 327 HA 0.03 0.00 0.28 -0.75 4.62 4.17 3d45B1 PHE 327 HB2 0.02 0.11 0.02 -0.04 3.15 3.25 3d45B1 PHE 327 HB3 -0.03 -0.06 0.07 -0.04 3.06 3.00 3d45B1 PHE 327 HD2 0.02 0.19 -0.06 -0.04 7.28 7.39 3d45B1 PHE 327 HE2 0.16 -0.00 -0.05 -0.04 7.38 7.45 3d45B1 PHE 327 HZ 0.15 0.12 0.01 -0.04 7.32 7.56 3d45B1 LYS 328 H 0.10 0.18 -0.78 -0.55 8.42 7.37 3d45B1 LYS 328 HA 0.11 0.19 0.16 -0.75 4.32 4.02 3d45B1 LYS 328 HB2 0.09 -0.19 -0.48 -0.04 1.87 1.25 3d45B1 LYS 328 HB3 0.06 -0.02 -0.23 -0.04 1.79 1.56 3d45B1 LYS 328 HG2 0.12 0.19 -0.51 -0.04 1.46 1.21 3d45B1 LYS 328 HG3 0.08 -0.06 -0.09 -0.04 1.46 1.35 3d45B1 LYS 328 HD2 0.07 0.09 0.04 -0.04 1.69 1.85 3d45B1 LYS 328 HD3 0.08 -0.01 -0.02 -0.04 1.68 1.69 3d45B1 LYS 328 HE2 0.05 0.00 -0.21 -0.04 2.99 2.79 3d45B1 LYS 328 HE3 0.04 -0.02 -0.04 -0.04 2.99 2.93 3d45B1 ASP 329 H 0.05 0.20 -0.35 -0.55 8.40 7.75 3d45B1 ASP 329 HA 0.04 0.13 0.58 -0.75 4.63 4.63 3d45B1 ASP 329 HB2 0.02 0.08 0.04 -0.04 2.71 2.82 3d45B1 ASP 329 HB3 0.02 -0.02 0.01 -0.04 2.70 2.67 3d45B1 ILE 330 H 0.08 0.22 -0.17 -0.55 8.25 7.82 3d45B1 ILE 330 HA 0.05 0.08 0.58 -0.75 4.18 4.14 3d45B1 ILE 330 HB 0.17 0.05 -0.01 -0.04 1.89 2.06 3d45B1 ILE 330 HG12 0.00 -0.05 -0.07 -0.04 1.49 1.33 3d45B1 ILE 330 HG13 0.03 0.05 0.04 -0.04 1.21 1.28 3d45B1 ILE 330 HG23 0.01 -0.01 0.06 -0.04 0.93 0.95 3d45B1 ILE 330 HD13 -0.13 -0.02 -0.07 -0.04 0.88 0.62 3d45B1 ILE 331 H 0.09 0.47 -0.13 -0.55 8.25 8.13 3d45B1 ILE 331 HA 0.05 0.08 0.93 -0.75 4.18 4.49 3d45B1 ILE 331 HB 0.04 0.20 0.02 -0.04 1.89 2.11 3d45B1 ILE 331 HG12 0.05 0.04 -0.23 -0.04 1.49 1.31 3d45B1 ILE 331 HG13 0.15 -0.00 -0.12 -0.04 1.21 1.20 3d45B1 ILE 331 HG23 -0.03 -0.07 -0.10 -0.04 0.93 0.68 3d45B1 ILE 331 HD13 -0.16 -0.00 -0.04 -0.04 0.88 0.64 3d45B1 ASN 332 H 0.03 0.04 0.12 -0.55 8.53 8.18 3d45B1 ASN 332 HA 0.04 0.30 0.85 -0.75 4.76 5.20 3d45B1 ASN 332 HB2 0.03 0.05 -0.05 -0.04 2.88 2.87 3d45B1 ASN 332 HB3 0.03 -0.06 -0.04 -0.04 2.79 2.67 3d45B1 ASN 332 HD21 0.04 -0.03 0.05 -0.04 7.03 7.05 3d45B1 ASN 332 HD22 0.04 -0.04 0.18 -0.04 7.74 7.87 3d45B1 ASN 333 H 0.01 0.13 0.07 -0.55 8.53 8.20 3d45B1 ASN 333 HA 0.02 0.18 0.73 -0.75 4.76 4.93 3d45B1 ASN 333 HB2 0.02 0.07 -0.10 -0.04 2.88 2.82 3d45B1 ASN 333 HB3 0.01 -0.01 0.06 -0.04 2.79 2.81 3d45B1 ASN 333 HD21 0.03 -0.04 0.03 -0.04 7.03 7.01 3d45B1 ASN 333 HD22 0.03 0.11 0.03 -0.04 7.74 7.87 3d45B1 THR 334 H 0.01 0.16 0.02 -0.55 8.28 7.92 3d45B1 THR 334 HA -0.03 0.27 0.67 -0.75 4.39 4.54 3d45B1 THR 334 HB -0.11 -0.04 0.05 -0.04 4.32 4.19 3d45B1 THR 334 HG23 -0.02 0.05 -0.34 -0.04 1.22 0.87 3d45B1 SER 335 H 0.01 0.05 -0.12 -0.55 8.46 7.85 3d45B1 SER 335 HA 0.09 0.09 0.60 -0.75 4.49 4.51 3d45B1 SER 335 HB2 0.03 0.09 0.10 -0.04 3.95 4.13 3d45B1 SER 335 HB3 0.02 0.05 0.08 -0.04 3.93 4.04 3d45B1 LEU 336 H -0.05 0.16 0.12 -0.55 8.37 8.05 3d45B1 LEU 336 HA -0.57 0.13 0.28 -0.75 4.35 3.45 3d45B1 LEU 336 HB2 -0.88 0.01 0.12 -0.04 1.64 0.86 3d45B1 LEU 336 HB3 -0.19 -0.04 0.13 -0.04 1.64 1.50 3d45B1 LEU 336 HG -0.22 0.02 -0.28 -0.04 1.64 1.12 3d45B1 LEU 336 HD13 -0.39 0.00 -0.04 -0.04 0.93 0.46 3d45B1 LEU 336 HD23 -0.11 0.02 0.00 -0.04 0.89 0.75 3d45B1 ALA 337 H -0.04 0.07 -0.16 -0.55 8.40 7.71 3d45B1 ALA 337 HA -0.02 0.13 0.33 -0.75 4.34 4.02 3d45B1 ALA 337 HB3 0.03 0.02 0.02 -0.04 1.41 1.44 3d45B1 GLU 338 H -0.03 0.00 -0.33 -0.55 8.60 7.70 3d45B1 GLU 338 HA -0.02 0.09 0.49 -0.75 4.29 4.10 3d45B1 GLU 338 HB2 -0.02 -0.00 -0.05 -0.04 2.09 1.98 3d45B1 GLU 338 HB3 -0.01 0.07 -0.01 -0.04 1.99 1.99 3d45B1 GLU 338 HG2 0.01 -0.10 -0.02 -0.04 2.34 2.18 3d45B1 GLU 338 HG3 0.01 0.02 -0.02 -0.04 2.34 2.32 3d45B1 LEU 339 H -0.09 0.67 -0.18 -0.55 8.37 8.22 3d45B1 LEU 339 HA -0.11 0.08 0.44 -0.75 4.35 4.00 3d45B1 LEU 339 HB2 -0.10 -0.00 -0.09 -0.04 1.64 1.41 3d45B1 LEU 339 HB3 -0.19 0.03 0.01 -0.04 1.64 1.45 3d45B1 LEU 339 HG -0.21 0.01 -0.18 -0.04 1.64 1.21 3d45B1 LEU 339 HD13 -0.20 0.01 -0.00 -0.04 0.93 0.70 3d45B1 LEU 339 HD23 -0.12 -0.02 -0.14 -0.04 0.89 0.57 3d45B1 GLU 340 H -0.11 0.44 -0.26 -0.55 8.60 8.12 3d45B1 GLU 340 HA -0.13 0.06 0.31 -0.75 4.29 3.78 3d45B1 GLU 340 HB2 -0.08 -0.01 0.02 -0.04 2.09 1.97 3d45B1 GLU 340 HB3 -0.11 0.03 0.05 -0.04 1.99 1.93 3d45B1 GLU 340 HG2 -0.00 -0.12 -0.01 -0.04 2.34 2.17 3d45B1 GLU 340 HG3 -0.02 0.18 -0.01 -0.04 2.34 2.44 3d45B1 LYS 341 H -0.05 0.23 -0.38 -0.55 8.42 7.67 3d45B1 LYS 341 HA -0.01 0.08 0.52 -0.75 4.32 4.15 3d45B1 LYS 341 HB2 -0.01 0.05 0.17 -0.04 1.87 2.04 3d45B1 LYS 341 HB3 -0.00 -0.00 -0.01 -0.04 1.79 1.73 3d45B1 LYS 341 HG2 0.01 -0.05 0.01 -0.04 1.46 1.38 3d45B1 LYS 341 HG3 0.01 -0.00 0.03 -0.04 1.46 1.46 3d45B1 LYS 341 HD2 0.01 0.01 -0.15 -0.04 1.69 1.52 3d45B1 LYS 341 HD3 0.01 0.04 -0.01 -0.04 1.68 1.67 3d45B1 LYS 341 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.91 3d45B1 LYS 341 HE3 0.02 0.02 -0.03 -0.04 2.99 2.96 3d45B1 ARG 342 H -0.06 0.48 -0.01 -0.55 8.46 8.32 3d45B1 ARG 342 HA 0.01 0.01 0.41 -0.75 4.34 4.02 3d45B1 ARG 342 HB2 -0.01 -0.09 0.14 -0.04 1.90 1.90 3d45B1 ARG 342 HB3 -0.07 0.07 0.18 -0.04 1.80 1.94 3d45B1 ARG 342 HG2 -0.06 -0.07 -0.03 -0.04 1.67 1.47 3d45B1 ARG 342 HG3 -0.14 0.08 -0.46 -0.04 1.67 1.10 3d45B1 ARG 342 HD2 0.07 -0.08 0.12 -0.04 3.22 3.29 3d45B1 ARG 342 HD3 0.21 0.09 -0.07 -0.04 3.22 3.40 3d45B1 LEU 343 H -0.17 0.40 -0.35 -0.55 8.37 7.71 3d45B1 LEU 343 HA -0.56 0.15 0.46 -0.75 4.35 3.66 3d45B1 LEU 343 HB2 -0.26 0.08 0.02 -0.04 1.64 1.43 3d45B1 LEU 343 HB3 -0.35 -0.04 0.08 -0.04 1.64 1.29 3d45B1 LEU 343 HG -0.49 -0.02 -0.05 -0.04 1.64 1.04 3d45B1 LEU 343 HD13 -0.38 -0.01 -0.04 -0.04 0.93 0.46 3d45B1 LEU 343 HD23 -1.45 0.01 -0.13 -0.04 0.89 -0.73 3d45B1 LYS 344 H -0.02 0.31 -0.65 -0.55 8.42 7.51 3d45B1 LYS 344 HA 0.02 0.06 0.66 -0.75 4.32 4.31 3d45B1 LYS 344 HB2 0.01 0.30 0.17 -0.04 1.87 2.32 3d45B1 LYS 344 HB3 0.03 -0.11 -0.04 -0.04 1.79 1.63 3d45B1 LYS 344 HG2 0.01 -0.08 0.03 -0.04 1.46 1.39 3d45B1 LYS 344 HG3 -0.01 0.10 -0.02 -0.04 1.46 1.49 3d45B1 LYS 344 HD2 0.00 0.02 -0.03 -0.04 1.69 1.64 3d45B1 LYS 344 HD3 0.01 0.01 0.07 -0.04 1.68 1.73 3d45B1 LYS 344 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.96 3d45B1 LYS 344 HE3 0.03 -0.03 -0.03 -0.04 2.99 2.91 3d45B1 GLU 345 H 0.09 0.20 -0.08 -0.55 8.60 8.27 3d45B1 GLU 345 HA 0.07 0.08 0.62 -0.75 4.29 4.31 3d45B1 GLU 345 HB2 0.08 0.05 0.14 -0.04 2.09 2.32 3d45B1 GLU 345 HB3 0.07 0.06 0.12 -0.04 1.99 2.20 3d45B1 GLU 345 HG2 0.04 -0.05 0.04 -0.04 2.34 2.32 3d45B1 GLU 345 HG3 0.04 -0.05 0.07 -0.04 2.34 2.36 3d45B1 THR 346 H 0.05 -0.01 0.17 -0.55 8.28 7.94 3d45B1 THR 346 HA 0.01 0.21 0.49 -0.75 4.39 4.34 3d45B1 THR 346 HB -0.00 -0.01 0.01 -0.04 4.32 4.27 3d45B1 THR 346 HG23 -0.01 0.01 0.06 -0.04 1.22 1.23 3d45B1 PRO 347 HA -0.08 -0.01 0.32 -0.51 4.44 4.16 3d45B1 PRO 347 HB2 0.05 0.05 0.17 -0.04 2.28 2.52 3d45B1 PRO 347 HB3 -0.06 -0.05 0.11 -0.04 2.02 1.98 3d45B1 PRO 347 HG2 -0.74 0.04 -0.00 -0.04 2.03 1.29 3d45B1 PRO 347 HG3 -0.18 -0.03 0.06 -0.04 2.03 1.84 3d45B1 PRO 347 HD2 -0.85 0.15 0.14 -0.04 3.68 3.08 3d45B1 PRO 347 HD3 -0.18 0.08 0.29 -0.04 3.65 3.80 3d45B1 PHE 348 H -0.01 0.45 0.19 -0.55 8.34 8.41 3d45B1 PHE 348 HA 0.15 0.13 0.81 -0.75 4.62 4.95 3d45B1 PHE 348 HB2 0.00 0.20 -0.27 -0.04 3.15 3.04 3d45B1 PHE 348 HB3 0.01 -0.00 0.03 -0.04 3.06 3.06 3d45B1 PHE 348 HD2 0.01 0.23 -0.10 -0.04 7.28 7.38 3d45B1 PHE 348 HE2 -0.30 -0.01 -0.12 -0.04 7.38 6.90 3d45B1 PHE 348 HZ -0.19 -0.07 -0.12 -0.04 7.32 6.89 3d45B1 ASP 349 H 0.21 0.27 0.12 -0.55 8.40 8.45 3d45B1 ASP 349 HA 0.10 0.24 0.17 -0.75 4.63 4.39 3d45B1 ASP 349 HB2 0.07 -0.03 -0.15 -0.04 2.71 2.55 3d45B1 ASP 349 HB3 0.06 -0.02 0.10 -0.04 2.70 2.80 3d45B1 PRO 350 HA 0.00 0.12 0.53 -0.51 4.44 4.59 3d45B1 PRO 350 HB2 0.03 -0.03 0.11 -0.04 2.28 2.35 3d45B1 PRO 350 HB3 0.01 -0.01 0.08 -0.04 2.02 2.06 3d45B1 PRO 350 HG2 0.03 -0.06 0.12 -0.04 2.03 2.08 3d45B1 PRO 350 HG3 0.03 0.03 0.18 -0.04 2.03 2.23 3d45B1 PRO 350 HD2 0.05 -0.00 0.18 -0.04 3.68 3.87 3d45B1 PRO 350 HD3 0.06 0.44 0.18 -0.04 3.65 4.29 3d45B1 PRO 351 HA 0.06 0.01 0.32 -0.51 4.44 4.31 3d45B1 PRO 351 HB2 0.04 -0.03 -0.20 -0.04 2.28 2.05 3d45B1 PRO 351 HB3 0.04 0.02 0.02 -0.04 2.02 2.06 3d45B1 PRO 351 HG2 -0.05 -0.03 0.07 -0.04 2.03 1.97 3d45B1 PRO 351 HG3 -0.09 0.01 0.09 -0.04 2.03 1.99 3d45B1 PRO 351 HD2 -0.03 0.09 0.29 -0.04 3.68 3.99 3d45B1 PRO 351 HD3 -0.01 0.22 0.24 -0.04 3.65 4.05 3d45B1 LYS 352 H 0.05 0.15 0.15 -0.55 8.42 8.21 3d45B1 LYS 352 HA 0.03 0.09 0.71 -0.75 4.32 4.40 3d45B1 LYS 352 HB2 0.02 0.02 0.15 -0.04 1.87 2.02 3d45B1 LYS 352 HB3 -0.01 0.08 0.20 -0.04 1.79 2.02 3d45B1 LYS 352 HG2 0.00 -0.01 -0.11 -0.04 1.46 1.31 3d45B1 LYS 352 HG3 0.01 -0.02 0.03 -0.04 1.46 1.45 3d45B1 LYS 352 HD2 -0.04 -0.03 -0.23 -0.04 1.69 1.34 3d45B1 LYS 352 HD3 -0.01 -0.08 -0.04 -0.04 1.68 1.51 3d45B1 LYS 352 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.94 3d45B1 LYS 352 HE3 -0.00 0.20 0.03 -0.04 2.99 3.17 3d45B1 VAL 353 H 0.06 0.29 0.21 -0.55 8.24 8.24 3d45B1 VAL 353 HA 0.10 0.13 1.09 -0.75 4.13 4.70 3d45B1 VAL 353 HB 0.10 -0.01 -0.20 -0.04 2.12 1.96 3d45B1 VAL 353 HG13 0.10 0.02 -0.06 -0.04 0.97 1.00 3d45B1 VAL 353 HG23 0.16 -0.02 -0.11 -0.04 0.95 0.95 3d45B1 GLU 354 H 0.06 0.96 0.44 -0.55 8.60 9.51 3d45B1 GLU 354 HA 0.04 0.08 0.74 -0.75 4.29 4.39 3d45B1 GLU 354 HB2 0.00 -0.03 -0.24 -0.04 2.09 1.78 3d45B1 GLU 354 HB3 -0.01 0.03 -0.02 -0.04 1.99 1.95 3d45B1 GLU 354 HG2 -0.00 -0.14 0.18 -0.04 2.34 2.34 3d45B1 GLU 354 HG3 0.00 0.01 0.06 -0.04 2.34 2.38 3d45B1 SER 355 H -0.01 0.12 0.15 -0.55 8.46 8.17 3d45B1 SER 355 HA -0.05 0.03 0.91 -0.75 4.49 4.63 3d45B1 SER 355 HB2 -0.09 -0.11 0.11 -0.04 3.95 3.83 3d45B1 SER 355 HB3 -0.08 0.03 0.02 -0.04 3.93 3.86 3d45B1 ALA 356 H -0.07 0.19 0.23 -0.55 8.40 8.20 3d45B1 ALA 356 HA -0.03 0.18 0.66 -0.75 4.34 4.40 3d45B1 ALA 356 HB3 -0.04 -0.01 0.10 -0.04 1.41 1.42 3d45B1 GLU 357 H -0.06 0.08 0.08 -0.55 8.60 8.16 3d45B1 GLU 357 HA -0.04 0.27 0.60 -0.75 4.29 4.36 3d45B1 GLU 357 HB2 -0.04 -0.01 0.07 -0.04 2.09 2.07 3d45B1 GLU 357 HB3 -0.03 0.02 0.07 -0.04 1.99 2.01 3d45B1 GLU 357 HG2 -0.03 -0.05 -0.24 -0.04 2.34 1.98 3d45B1 GLU 357 HG3 -0.02 -0.00 -0.05 -0.04 2.34 2.23 3d45B1 HIS 370 HA 0.08 -0.13 0.19 -0.75 4.63 4.02 3d45B1 HIS 370 HB2 0.05 -0.02 0.03 -0.04 3.26 3.29 3d45B1 HIS 370 HB3 0.03 0.08 0.11 -0.04 3.20 3.38 3d45B1 HIS 370 HD2 0.15 -0.01 -0.06 -0.04 6.97 7.00 3d45B1 HIS 370 HE1 0.14 -0.04 -0.12 -0.04 7.75 7.68 3d45B1 GLU 371 H -0.02 0.09 0.09 -0.55 8.60 8.22 3d45B1 GLU 371 HA -0.04 0.26 0.81 -0.75 4.29 4.56 3d45B1 GLU 371 HB2 -0.04 -0.28 -0.06 -0.04 2.09 1.68 3d45B1 GLU 371 HB3 -0.06 0.07 0.06 -0.04 1.99 2.01 3d45B1 GLU 371 HG2 -0.04 0.15 -0.16 -0.04 2.34 2.25 3d45B1 GLU 371 HG3 -0.02 0.01 -0.08 -0.04 2.34 2.21 3d45B1 ALA 372 H -0.07 0.20 0.03 -0.55 8.40 8.02 3d45B1 ALA 372 HA -0.11 0.11 0.34 -0.75 4.34 3.92 3d45B1 ALA 372 HB3 -0.08 0.07 -0.13 -0.04 1.41 1.22 3d45B1 GLY 373 H -0.03 0.09 -0.12 -0.55 8.43 7.83 3d45B1 GLY 373 HA2 0.06 0.01 0.45 -0.51 4.01 4.03 3d45B1 GLY 373 HA3 0.01 0.12 0.21 -0.51 4.01 3.85 3d45B1 TYR 374 H 0.09 0.10 -0.14 -0.55 8.29 7.79 3d45B1 TYR 374 HA 0.02 0.15 0.33 -0.75 4.56 4.30 3d45B1 TYR 374 HB2 -0.06 0.15 0.10 -0.04 3.06 3.20 3d45B1 TYR 374 HB3 -0.07 -0.21 0.08 -0.04 2.98 2.74 3d45B1 TYR 374 HD2 -0.04 0.04 -0.07 -0.04 7.15 7.04 3d45B1 TYR 374 HE2 0.05 0.00 -0.07 -0.04 6.85 6.79 3d45B1 ASP 375 H -0.02 0.51 -0.33 -0.55 8.40 8.01 3d45B1 ASP 375 HA -0.20 -0.01 0.45 -0.75 4.63 4.12 3d45B1 ASP 375 HB2 -0.10 0.12 0.12 -0.04 2.71 2.81 3d45B1 ASP 375 HB3 -0.08 -0.07 -0.06 -0.04 2.70 2.45 3d45B1 ALA 376 H -0.02 0.56 -0.19 -0.55 8.40 8.21 3d45B1 ALA 376 HA 0.01 -0.00 0.32 -0.75 4.34 3.91 3d45B1 ALA 376 HB3 0.08 0.04 -0.15 -0.04 1.41 1.34 3d45B1 TYR 377 H 0.16 0.48 -0.06 -0.55 8.29 8.32 3d45B1 TYR 377 HA 0.21 -0.02 0.31 -0.75 4.56 4.31 3d45B1 TYR 377 HB2 -0.02 -0.07 -0.04 -0.04 3.06 2.89 3d45B1 TYR 377 HB3 -0.13 0.17 0.05 -0.04 2.98 3.03 3d45B1 TYR 377 HD2 -0.12 -0.02 -0.19 -0.04 7.15 6.78 3d45B1 TYR 377 HE2 -0.03 -0.01 -0.14 -0.04 6.85 6.63 3d45B1 ILE 378 H -0.18 0.58 -0.33 -0.55 8.25 7.76 3d45B1 ILE 378 HA -0.21 0.07 0.58 -0.75 4.18 3.87 3d45B1 ILE 378 HB -0.29 0.05 0.14 -0.04 1.89 1.75 3d45B1 ILE 378 HG12 -1.14 0.17 -0.05 -0.04 1.49 0.44 3d45B1 ILE 378 HG13 -0.40 -0.07 -0.06 -0.04 1.21 0.65 3d45B1 ILE 378 HG23 -0.17 -0.02 -0.18 -0.04 0.93 0.52 3d45B1 ILE 378 HD13 -0.02 -0.00 -0.11 -0.04 0.88 0.71 3d45B1 THR 379 H -0.12 0.78 0.08 -0.55 8.28 8.47 3d45B1 THR 379 HA -0.14 -0.09 0.34 -0.75 4.39 3.74 3d45B1 THR 379 HB -0.03 0.14 0.22 -0.04 4.32 4.61 3d45B1 THR 379 HG23 -0.03 -0.05 -0.28 -0.04 1.22 0.81 3d45B1 GLY 380 H -0.03 0.75 -0.20 -0.55 8.43 8.41 3d45B1 GLY 380 HA2 -0.08 -0.02 0.32 -0.51 4.01 3.72 3d45B1 GLY 380 HA3 -0.26 0.07 0.19 -0.51 4.01 3.50 3d45B1 LEU 381 H -0.21 0.42 -0.28 -0.55 8.37 7.75 3d45B1 LEU 381 HA -0.24 -0.01 0.41 -0.75 4.35 3.75 3d45B1 LEU 381 HB2 -0.23 0.13 0.23 -0.04 1.64 1.73 3d45B1 LEU 381 HB3 -0.16 -0.01 0.01 -0.04 1.64 1.44 3d45B1 LEU 381 HG -0.30 0.04 0.03 -0.04 1.64 1.37 3d45B1 LEU 381 HD13 -0.42 -0.01 -0.06 -0.04 0.93 0.39 3d45B1 LEU 381 HD23 -0.08 -0.02 -0.03 -0.04 0.89 0.72 3d45B1 CYS 382 H -0.17 0.57 -0.16 -0.55 8.50 8.18 3d45B1 CYS 382 HA -0.21 0.09 0.45 -0.75 4.58 4.16 3d45B1 CYS 382 HB2 -0.16 0.12 0.10 -0.04 2.97 2.99 3d45B1 CYS 382 HB3 -0.22 -0.05 -0.06 -0.04 2.97 2.60 3d45B1 PHE 383 H -0.07 0.42 -0.20 -0.55 8.34 7.94 3d45B1 PHE 383 HA -0.31 -0.03 0.26 -0.75 4.62 3.78 3d45B1 PHE 383 HB2 -0.32 -0.09 0.06 -0.04 3.15 2.75 3d45B1 PHE 383 HB3 -0.40 0.25 0.19 -0.04 3.06 3.05 3d45B1 PHE 383 HD2 -0.75 0.01 -0.06 -0.04 7.28 6.44 3d45B1 PHE 383 HE2 -0.87 0.00 -0.11 -0.04 7.38 6.35 3d45B1 PHE 383 HZ -0.27 0.04 -0.10 -0.04 7.32 6.95 3d45B1 ILE 384 H -0.31 0.48 -0.20 -0.55 8.25 7.67 3d45B1 ILE 384 HA -0.70 -0.02 0.39 -0.75 4.18 3.11 3d45B1 ILE 384 HB -0.23 0.13 0.14 -0.04 1.89 1.89 3d45B1 ILE 384 HG12 -0.29 -0.06 -0.03 -0.04 1.49 1.07 3d45B1 ILE 384 HG13 -0.28 0.20 0.07 -0.04 1.21 1.16 3d45B1 ILE 384 HG23 -0.08 -0.01 -0.04 -0.04 0.93 0.75 3d45B1 ILE 384 HD13 -0.54 -0.03 -0.13 -0.04 0.88 0.13 3d45B1 SER 385 H -0.22 0.55 -0.08 -0.55 8.46 8.17 3d45B1 SER 385 HA -0.05 0.06 0.47 -0.75 4.49 4.22 3d45B1 SER 385 HB2 -0.17 0.12 0.23 -0.04 3.95 4.09 3d45B1 SER 385 HB3 -0.26 -0.04 0.05 -0.04 3.93 3.64 3d45B1 MET 386 H -0.29 0.55 -0.21 -0.55 8.47 7.97 3d45B1 MET 386 HA -0.10 0.05 0.45 -0.75 4.52 4.16 3d45B1 MET 386 HB2 -0.40 0.05 0.03 -0.04 2.15 1.78 3d45B1 MET 386 HB3 -0.71 -0.05 -0.07 -0.04 2.03 1.16 3d45B1 MET 386 HG2 -0.98 0.00 -0.07 -0.04 2.63 1.55 3d45B1 MET 386 HG3 -0.56 0.07 -0.06 -0.04 2.56 1.97 3d45B1 MET 386 HE3 -0.31 0.01 -0.17 -0.04 2.10 1.58 3d45B1 ALA 387 H -0.36 0.59 -0.10 -0.55 8.40 7.99 3d45B1 ALA 387 HA -0.02 -0.00 0.50 -0.75 4.34 4.06 3d45B1 ALA 387 HB3 -0.44 -0.01 0.04 -0.04 1.41 0.96 3d45B1 ASN 388 H -0.08 0.67 0.02 -0.55 8.53 8.60 3d45B1 ASN 388 HA 0.02 -0.05 0.37 -0.75 4.76 4.35 3d45B1 ASN 388 HB2 0.04 0.18 0.22 -0.04 2.88 3.28 3d45B1 ASN 388 HB3 0.08 -0.00 -0.01 -0.04 2.79 2.82 3d45B1 ASN 388 HD21 0.10 -0.09 0.01 -0.04 7.03 7.01 3d45B1 ASN 388 HD22 0.06 0.10 0.00 -0.04 7.74 7.86 3d45B1 TYR 389 H 0.27 0.48 -0.17 -0.55 8.29 8.32 3d45B1 TYR 389 HA 0.10 0.05 0.43 -0.75 4.56 4.38 3d45B1 TYR 389 HB2 0.45 0.03 0.10 -0.04 3.06 3.61 3d45B1 TYR 389 HB3 0.43 0.01 0.10 -0.04 2.98 3.48 3d45B1 TYR 389 HD2 0.05 0.17 -0.17 -0.04 7.15 7.16 3d45B1 TYR 389 HE2 -0.20 -0.07 -0.04 -0.04 6.85 6.50 3d45B1 LEU 390 H 0.36 0.44 -0.23 -0.55 8.37 8.40 3d45B1 LEU 390 HA 0.15 -0.06 0.39 -0.75 4.35 4.07 3d45B1 LEU 390 HB2 0.36 0.26 0.21 -0.04 1.64 2.43 3d45B1 LEU 390 HB3 0.14 -0.02 0.02 -0.04 1.64 1.75 3d45B1 LEU 390 HG 0.11 -0.08 0.07 -0.04 1.64 1.71 3d45B1 LEU 390 HD13 0.29 -0.01 0.06 -0.04 0.93 1.23 3d45B1 LEU 390 HD23 0.24 -0.02 -0.11 -0.04 0.89 0.96 3d45B1 GLY 391 H 0.03 0.42 -0.38 -0.55 8.43 7.96 3d45B1 GLY 391 HA2 -0.02 0.01 0.54 -0.51 4.01 4.03 3d45B1 GLY 391 HA3 -0.01 -0.03 0.21 -0.51 4.01 3.67 3d45B1 SER 405 HA 0.02 -0.00 0.21 -0.75 4.49 3.96 3d45B1 SER 405 HB2 0.05 -0.14 0.01 -0.04 3.95 3.83 3d45B1 SER 405 HB3 0.02 -0.07 0.27 -0.04 3.93 4.11 3d45B1 LYS 406 H -0.01 0.09 0.19 -0.55 8.42 8.14 3d45B1 LYS 406 HA -0.09 0.24 0.90 -0.75 4.32 4.62 3d45B1 LYS 406 HB2 -0.03 -0.00 0.06 -0.04 1.87 1.85 3d45B1 LYS 406 HB3 -0.05 0.03 0.10 -0.04 1.79 1.83 3d45B1 LYS 406 HG2 -0.02 -0.02 -0.11 -0.04 1.46 1.27 3d45B1 LYS 406 HG3 -0.02 -0.00 0.01 -0.04 1.46 1.40 3d45B1 LYS 406 HD2 -0.05 -0.01 0.03 -0.04 1.69 1.63 3d45B1 LYS 406 HD3 -0.05 0.08 0.00 -0.04 1.68 1.68 3d45B1 LYS 406 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 3d45B1 LYS 406 HE3 -0.02 -0.02 -0.00 -0.04 2.99 2.91 3d45B1 LEU 407 H -0.00 0.03 0.14 -0.55 8.37 8.00 3d45B1 LEU 407 HA -0.01 0.11 0.41 -0.75 4.35 4.11 3d45B1 LEU 407 HB2 0.07 0.09 -0.06 -0.04 1.64 1.69 3d45B1 LEU 407 HB3 0.03 0.09 0.09 -0.04 1.64 1.81 3d45B1 LEU 407 HG 0.01 -0.18 0.24 -0.04 1.64 1.67 3d45B1 LEU 407 HD13 0.02 0.05 0.09 -0.04 0.93 1.05 3d45B1 LEU 407 HD23 -0.01 -0.00 0.03 -0.04 0.89 0.88 3d45B1 ILE 408 H 0.01 -0.02 -0.63 -0.55 8.25 7.06 3d45B1 ILE 408 HA 0.32 0.14 0.35 -0.75 4.18 4.23 3d45B1 ILE 408 HB 0.15 -0.06 -0.09 -0.04 1.89 1.85 3d45B1 ILE 408 HG12 0.48 0.01 -0.10 -0.04 1.49 1.85 3d45B1 ILE 408 HG13 0.41 -0.04 -0.04 -0.04 1.21 1.50 3d45B1 ILE 408 HG23 0.18 0.04 -0.21 -0.04 0.93 0.90 3d45B1 ILE 408 HD13 0.14 0.02 -0.14 -0.04 0.88 0.86 3d45B1 GLU 409 H -0.22 0.04 -0.34 -0.55 8.60 7.54 3d45B1 GLU 409 HA -1.34 -0.00 0.29 -0.75 4.29 2.47 3d45B1 GLU 409 HB2 -0.31 -0.02 0.19 -0.04 2.09 1.91 3d45B1 GLU 409 HB3 -0.22 0.12 0.10 -0.04 1.99 1.95 3d45B1 GLU 409 HG2 -0.22 0.01 -0.11 -0.04 2.34 1.98 3d45B1 GLU 409 HG3 -0.45 -0.02 0.05 -0.04 2.34 1.88 3d45B1 PRO 410 HA -0.18 0.03 0.32 -0.51 4.44 4.10 3d45B1 PRO 410 HB2 -0.64 0.04 -0.11 -0.04 2.28 1.52 3d45B1 PRO 410 HB3 -0.27 -0.03 0.06 -0.04 2.02 1.74 3d45B1 PRO 410 HG2 -0.25 0.16 -0.05 -0.04 2.03 1.85 3d45B1 PRO 410 HG3 -0.18 -0.02 0.01 -0.04 2.03 1.80 3d45B1 PRO 410 HD2 -0.14 0.05 -0.57 -0.04 3.68 2.98 3d45B1 PRO 410 HD3 -0.16 0.08 0.02 -0.04 3.65 3.55 3d45B1 PHE 411 H 0.01 0.52 -0.37 -0.55 8.34 7.95 3d45B1 PHE 411 HA -0.00 0.06 0.59 -0.75 4.62 4.51 3d45B1 PHE 411 HB2 0.20 0.14 0.06 -0.04 3.15 3.51 3d45B1 PHE 411 HB3 0.09 -0.19 0.01 -0.04 3.06 2.94 3d45B1 PHE 411 HD2 0.08 0.05 -0.02 -0.04 7.28 7.35 3d45B1 PHE 411 HE2 0.15 0.05 -0.07 -0.04 7.38 7.47 3d45B1 PHE 411 HZ 0.23 0.11 -0.03 -0.04 7.32 7.59 3d45B1 PHE 412 H 0.47 0.47 0.01 -0.55 8.34 8.74 3d45B1 PHE 412 HA 0.04 0.12 0.49 -0.75 4.62 4.52 3d45B1 PHE 412 HB2 0.01 0.15 0.14 -0.04 3.15 3.41 3d45B1 PHE 412 HB3 0.02 -0.03 0.04 -0.04 3.06 3.05 3d45B1 PHE 412 HD2 0.05 -0.05 0.00 -0.04 7.28 7.24 3d45B1 PHE 412 HE2 0.04 -0.01 -0.12 -0.04 7.38 7.25 3d45B1 PHE 412 HZ 0.03 0.04 -0.08 -0.04 7.32 7.27 3d45B1 ASN 413 H 0.02 0.67 0.37 -0.55 8.53 9.05 3d45B1 ASN 413 HA 0.06 -0.09 0.31 -0.75 4.76 4.29 3d45B1 ASN 413 HB2 0.09 0.15 -0.15 -0.04 2.88 2.93 3d45B1 ASN 413 HB3 0.07 -0.09 0.16 -0.04 2.79 2.89 3d45B1 ASN 413 HD21 0.11 0.28 0.15 -0.04 7.03 7.52 3d45B1 ASN 413 HD22 0.13 0.01 -0.10 -0.04 7.74 7.74 3d45B1 LYS 414 H 0.09 0.62 -0.42 -0.55 8.42 8.16 3d45B1 LYS 414 HA 0.13 -0.21 0.76 -0.75 4.32 4.25 3d45B1 LYS 414 HB2 -0.03 0.18 0.13 -0.04 1.87 2.11 3d45B1 LYS 414 HB3 -0.14 -0.08 -0.08 -0.04 1.79 1.46 3d45B1 LYS 414 HG2 -0.11 -0.16 -0.05 -0.04 1.46 1.10 3d45B1 LYS 414 HG3 -0.06 0.24 -0.13 -0.04 1.46 1.48 3d45B1 LYS 414 HD2 -0.31 0.08 0.04 -0.04 1.69 1.46 3d45B1 LYS 414 HD3 -1.31 -0.09 -0.08 -0.04 1.68 0.16 3d45B1 LYS 414 HE2 -0.32 -0.05 0.01 -0.04 2.99 2.60 3d45B1 LYS 414 HE3 -0.23 -0.05 -0.01 -0.04 2.99 2.66 3d45B1 LEU 415 H 0.16 -0.01 0.09 -0.55 8.37 8.07 3d45B1 LEU 415 HA 0.12 0.12 0.73 -0.75 4.35 4.57 3d45B1 LEU 415 HB2 0.13 -0.02 0.05 -0.04 1.64 1.77 3d45B1 LEU 415 HB3 0.11 -0.04 -0.04 -0.04 1.64 1.62 3d45B1 LEU 415 HG 0.11 0.05 -0.20 -0.04 1.64 1.56 3d45B1 LEU 415 HD13 0.16 0.02 -0.10 -0.04 0.93 0.96 3d45B1 LEU 415 HD23 0.06 0.00 -0.16 -0.04 0.89 0.76 3d45B1 PHE 416 H 0.21 -0.11 0.14 -0.55 8.34 8.03 3d45B1 PHE 416 HA 0.09 0.33 0.43 -0.75 4.62 4.72 3d45B1 PHE 416 HB2 -0.02 -0.11 0.07 -0.04 3.15 3.05 3d45B1 PHE 416 HB3 -0.05 -0.25 0.10 -0.04 3.06 2.83 3d45B1 PHE 416 HD2 0.01 -0.13 -0.19 -0.04 7.28 6.92 3d45B1 PHE 416 HE2 0.02 -0.00 -0.08 -0.04 7.38 7.27 3d45B1 PHE 416 HZ 0.02 -0.00 -0.03 -0.04 7.32 7.26 3d45B1 LEU 417 H -0.59 0.93 0.33 -0.55 8.37 8.49 3d45B1 LEU 417 HA -0.15 -0.00 0.82 -0.75 4.35 4.26 3d45B1 LEU 417 HB2 -0.21 0.08 -0.26 -0.04 1.64 1.21 3d45B1 LEU 417 HB3 -0.25 0.10 -0.07 -0.04 1.64 1.38 3d45B1 LEU 417 HG -0.08 -0.16 -0.01 -0.04 1.64 1.35 3d45B1 LEU 417 HD13 -0.04 -0.02 -0.19 -0.04 0.93 0.64 3d45B1 LEU 417 HD23 -0.08 0.05 -0.07 -0.04 0.89 0.76 3d45B1 MET 418 H -0.08 0.09 0.10 -0.55 8.47 8.03 3d45B1 MET 418 HA 0.01 0.22 0.57 -0.75 4.52 4.55 3d45B1 MET 418 HB2 0.04 -0.03 0.07 -0.04 2.15 2.19 3d45B1 MET 418 HB3 0.07 0.04 0.05 -0.04 2.03 2.15 3d45B1 MET 418 HG2 0.29 -0.00 -0.19 -0.04 2.63 2.68 3d45B1 MET 418 HG3 0.12 -0.02 -0.03 -0.04 2.56 2.59 3d45B1 MET 418 HE3 0.26 0.03 0.02 -0.04 2.10 2.37 3d45B1 ARG 419 H -0.06 -0.01 -0.18 -0.55 8.46 7.65 3d45B1 ARG 419 HA 0.02 -0.06 0.15 -0.75 4.34 3.69 3d45B1 ARG 419 HB2 -0.01 0.43 0.04 -0.04 1.90 2.32 3d45B1 ARG 419 HB3 -0.02 -0.14 -0.07 -0.04 1.80 1.53 3d45B1 ARG 419 HG2 -0.09 0.04 -0.34 -0.04 1.67 1.24 3d45B1 ARG 419 HG3 -0.15 -0.04 -0.13 -0.04 1.67 1.31 3d45B1 ARG 419 HD2 -0.14 -0.01 0.48 -0.04 3.22 3.51 3d45B1 ARG 419 HD3 -0.11 0.00 -0.12 -0.04 3.22 2.95 3d45B1 ILE 423 HA -0.20 -0.04 0.24 -0.75 4.18 3.43 3d45B1 ILE 423 HB -0.17 0.01 1.38 -0.04 1.89 3.06 3d45B1 ILE 423 HG12 -0.15 -0.03 0.08 -0.04 1.49 1.35 3d45B1 ILE 423 HG13 -0.15 0.07 0.02 -0.04 1.21 1.11 3d45B1 ILE 423 HG23 -0.11 -0.03 -0.04 -0.04 0.93 0.71 3d45B1 ILE 423 HD13 -0.27 -0.01 0.03 -0.04 0.88 0.59 3d45B1 PRO 424 HA -0.23 0.07 0.56 -0.51 4.44 4.33 3d45B1 PRO 424 HB2 0.28 0.01 -0.02 -0.04 2.28 2.51 3d45B1 PRO 424 HB3 0.11 0.03 0.11 -0.04 2.02 2.23 3d45B1 PRO 424 HG2 0.10 0.05 0.05 -0.04 2.03 2.19 3d45B1 PRO 424 HG3 0.00 0.01 -0.01 -0.04 2.03 1.99 3d45B1 PRO 424 HD2 -0.11 0.15 0.16 -0.04 3.68 3.83 3d45B1 PRO 424 HD3 -0.10 0.05 0.10 -0.04 3.65 3.66 3d45B1 TYR 425 H -0.46 0.29 -0.48 -0.55 8.29 7.10 3d45B1 TYR 425 HA -0.08 0.05 0.92 -0.75 4.56 4.70 3d45B1 TYR 425 HB2 0.07 -0.19 -0.17 -0.04 3.06 2.73 3d45B1 TYR 425 HB3 0.09 0.01 -0.42 -0.04 2.98 2.62 3d45B1 TYR 425 HD2 0.05 -0.14 -0.41 -0.04 7.15 6.60 3d45B1 TYR 425 HE2 0.03 0.06 -0.18 -0.04 6.85 6.71 3d45B1 LEU 426 H 0.23 0.26 0.18 -0.55 8.37 8.49 3d45B1 LEU 426 HA 0.03 0.16 0.72 -0.75 4.35 4.51 3d45B1 LEU 426 HB2 0.12 -0.03 0.14 -0.04 1.64 1.83 3d45B1 LEU 426 HB3 0.13 -0.13 0.26 -0.04 1.64 1.85 3d45B1 LEU 426 HG 0.05 -0.01 -0.05 -0.04 1.64 1.60 3d45B1 LEU 426 HD13 0.09 -0.01 -0.02 -0.04 0.93 0.95 3d45B1 LEU 426 HD23 0.02 0.01 -0.01 -0.04 0.89 0.87 3d45B1 ASN 427 H 0.17 0.02 0.21 -0.55 8.53 8.38 3d45B1 ASN 427 HA 0.11 0.26 0.31 -0.75 4.76 4.68 3d45B1 ASN 427 HB2 0.07 -0.46 0.09 -0.04 2.88 2.54 3d45B1 ASN 427 HB3 0.08 -0.03 0.04 -0.04 2.79 2.84 3d45B1 ASN 427 HD21 0.07 0.20 0.14 -0.04 7.03 7.40 3d45B1 ASN 427 HD22 0.06 -0.03 0.06 -0.04 7.74 7.78 3d45B1 LEU 428 H 0.13 0.12 0.18 -0.55 8.37 8.26 3d45B1 LEU 428 HA 0.04 0.13 0.23 -0.75 4.35 3.99 3d45B1 LEU 428 HB2 0.19 -0.03 0.08 -0.04 1.64 1.84 3d45B1 LEU 428 HB3 0.09 0.25 0.21 -0.04 1.64 2.16 3d45B1 LEU 428 HG -0.01 -0.00 0.07 -0.04 1.64 1.65 3d45B1 LEU 428 HD13 0.07 -0.01 0.05 -0.04 0.93 1.00 3d45B1 LEU 428 HD23 0.01 -0.00 0.07 -0.04 0.89 0.92 3d45B1 GLU 429 H 0.08 -0.04 0.07 -0.55 8.60 8.16 3d45B1 GLU 429 HA 0.05 -0.09 0.30 -0.75 4.29 3.79 3d45B1 GLU 429 HB2 0.04 0.24 0.34 -0.04 2.09 2.66 3d45B1 GLU 429 HB3 0.03 -0.07 0.18 -0.04 1.99 2.10 3d45B1 GLU 429 HG2 0.05 -0.01 0.01 -0.04 2.34 2.35 3d45B1 GLU 429 HG3 0.06 -0.07 -0.17 -0.04 2.34 2.12 3d45B1 GLY 430 H 0.06 -0.19 -0.27 -0.55 8.43 7.49 3d45B1 GLY 430 HA2 0.04 -0.19 0.29 -0.51 4.01 3.63 3d45B1 GLY 430 HA3 0.03 0.04 0.41 -0.51 4.01 3.98 3d45B1 PRO 431 HA 0.03 -0.08 0.31 -0.51 4.44 4.19 3d45B1 PRO 431 HB2 0.01 -0.06 0.04 -0.04 2.28 2.23 3d45B1 PRO 431 HB3 0.01 -0.05 0.13 -0.04 2.02 2.07 3d45B1 PRO 431 HG2 0.02 0.02 -0.01 -0.04 2.03 2.01 3d45B1 PRO 431 HG3 0.01 -0.00 0.01 -0.04 2.03 2.01 3d45B1 PRO 431 HD2 0.03 0.14 0.30 -0.04 3.68 4.12 3d45B1 PRO 431 HD3 0.02 0.13 -0.33 -0.04 3.65 3.43 3d45B1 ASP 432 H 0.01 -0.07 0.14 -0.55 8.40 7.94 3d45B1 ASP 432 HA 0.03 0.36 0.17 -0.75 4.63 4.43 3d45B1 ASP 432 HB2 -0.01 -0.07 0.24 -0.04 2.71 2.83 3d45B1 ASP 432 HB3 -0.05 0.21 0.12 -0.04 2.70 2.94 3d45B1 LEU 433 H -0.00 0.06 0.23 -0.55 8.37 8.11 3d45B1 LEU 433 HA 0.00 0.04 0.29 -0.75 4.35 3.92 3d45B1 LEU 433 HB2 -0.04 0.60 0.54 -0.04 1.64 2.69 3d45B1 LEU 433 HB3 -0.04 -0.03 -0.12 -0.04 1.64 1.40 3d45B1 LEU 433 HG 0.00 -0.50 0.11 -0.04 1.64 1.21 3d45B1 LEU 433 HD13 0.01 0.02 0.05 -0.04 0.93 0.97 3d45B1 LEU 433 HD23 -0.02 0.01 -0.07 -0.04 0.89 0.77 3d45B1 GLN 434 H 0.02 0.21 -0.01 -0.55 8.47 8.14 3d45B1 GLN 434 HA 0.06 0.11 0.59 -0.75 4.36 4.37 3d45B1 GLN 434 HB2 0.03 0.02 0.14 -0.04 2.15 2.30 3d45B1 GLN 434 HB3 0.02 0.01 0.12 -0.04 2.02 2.13 3d45B1 GLN 434 HG2 0.01 0.00 -0.04 -0.04 2.40 2.33 3d45B1 GLN 434 HG3 0.01 -0.10 -0.34 -0.04 2.39 1.92 3d45B1 GLN 434 HE21 0.01 0.04 0.01 -0.04 6.97 6.99 3d45B1 GLN 434 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.63 3d45B1 PRO 435 HA 0.02 0.08 0.29 -0.51 4.44 4.31 3d45B1 PRO 435 HB2 -0.13 0.06 -0.16 -0.04 2.28 2.02 3d45B1 PRO 435 HB3 -0.09 0.08 0.08 -0.04 2.02 2.05 3d45B1 PRO 435 HG2 -0.10 0.06 -0.04 -0.04 2.03 1.91 3d45B1 PRO 435 HG3 -0.04 0.14 0.00 -0.04 2.03 2.10 3d45B1 PRO 435 HD2 0.43 0.06 0.03 -0.04 3.68 4.16 3d45B1 PRO 435 HD3 0.13 0.15 -0.08 -0.04 3.65 3.81 3d45B1 LYS 436 H 0.03 0.16 0.15 -0.55 8.42 8.20 3d45B1 LYS 436 HA -0.03 0.07 0.64 -0.75 4.32 4.24 3d45B1 LYS 436 HB2 0.01 0.07 0.20 -0.04 1.87 2.10 3d45B1 LYS 436 HB3 0.04 0.06 0.25 -0.04 1.79 2.10 3d45B1 LYS 436 HG2 -0.64 -0.20 0.04 -0.04 1.46 0.63 3d45B1 LYS 436 HG3 -0.15 0.02 0.12 -0.04 1.46 1.41 3d45B1 LYS 436 HD2 0.08 0.07 0.10 -0.04 1.69 1.90 3d45B1 LYS 436 HD3 -0.10 -0.04 0.09 -0.04 1.68 1.59 3d45B1 LYS 436 HE2 -0.03 -0.01 0.06 -0.04 2.99 2.98 3d45B1 LYS 436 HE3 -0.00 0.03 0.08 -0.04 2.99 3.06 3d45B1 ARG 437 H 0.06 0.28 0.24 -0.55 8.46 8.48 3d45B1 ARG 437 HA 0.25 0.15 0.46 -0.75 4.34 4.44 3d45B1 ARG 437 HB2 0.27 -0.02 0.06 -0.04 1.90 2.16 3d45B1 ARG 437 HB3 0.27 0.03 0.05 -0.04 1.80 2.11 3d45B1 ARG 437 HG2 0.07 -0.01 0.03 -0.04 1.67 1.71 3d45B1 ARG 437 HG3 0.10 0.18 0.15 -0.04 1.67 2.06 3d45B1 ARG 437 HD2 0.02 -0.00 0.01 -0.04 3.22 3.20 3d45B1 ARG 437 HD3 0.01 -0.02 0.07 -0.04 3.22 3.24 3d45B1 ASP 438 H -0.25 -0.01 -0.48 -0.55 8.40 7.10 3d45B1 ASP 438 HA -0.07 0.05 0.29 -0.75 4.63 4.15 3d45B1 ASP 438 HB2 -0.46 -0.02 0.16 -0.04 2.71 2.35 3d45B1 ASP 438 HB3 -0.15 -0.00 0.05 -0.04 2.70 2.56 3d45B1 HIS 439 H -1.12 0.14 -0.06 -0.55 8.41 6.82 3d45B1 HIS 439 HA -0.05 0.02 0.07 -0.75 4.63 3.92 3d45B1 HIS 439 HB2 -0.08 0.30 0.17 -0.04 3.26 3.61 3d45B1 HIS 439 HB3 -0.05 -0.11 -0.27 -0.04 3.20 2.72 3d45B1 HIS 439 HD2 -0.11 0.02 -0.14 -0.04 6.97 6.69 3d45B1 HIS 439 HE1 -0.05 -0.07 0.10 -0.04 7.75 7.69 3d45B1 VAL 440 H 0.01 0.57 -0.30 -0.55 8.24 7.97 3d45B1 VAL 440 HA -0.05 0.30 1.32 -0.75 4.13 4.95 3d45B1 VAL 440 HB -0.10 -0.01 -0.06 -0.04 2.12 1.91 3d45B1 VAL 440 HG13 -0.08 -0.02 -0.22 -0.04 0.97 0.61 3d45B1 VAL 440 HG23 -0.06 -0.05 -0.09 -0.04 0.95 0.70 3d45B1 LEU 441 H -0.03 0.70 0.43 -0.55 8.37 8.92 3d45B1 LEU 441 HA 0.13 0.02 0.87 -0.75 4.35 4.62 3d45B1 LEU 441 HB2 0.07 0.33 0.14 -0.04 1.64 2.14 3d45B1 LEU 441 HB3 -0.00 -0.10 -0.10 -0.04 1.64 1.39 3d45B1 LEU 441 HG -0.00 -0.00 -0.39 -0.04 1.64 1.20 3d45B1 LEU 441 HD13 0.07 -0.00 -0.15 -0.04 0.93 0.81 3d45B1 LEU 441 HD23 -0.26 0.03 -0.01 -0.04 0.89 0.61 3d45B1 HIS 442 H 0.27 0.49 0.17 -0.55 8.41 8.80 3d45B1 HIS 442 HA 0.22 0.14 0.95 -0.75 4.63 5.18 3d45B1 HIS 442 HB2 0.52 -0.01 -0.02 -0.04 3.26 3.71 3d45B1 HIS 442 HB3 0.20 0.06 0.01 -0.04 3.20 3.43 3d45B1 HIS 442 HD2 -0.30 -0.03 -0.10 -0.04 6.97 6.50 3d45B1 HIS 442 HE1 -0.04 -0.04 -0.23 -0.04 7.75 7.40 3d45B1 VAL 443 H -0.41 0.46 0.36 -0.55 8.24 8.11 3d45B1 VAL 443 HA 0.02 0.33 1.14 -0.75 4.13 4.86 3d45B1 VAL 443 HB 0.23 0.04 0.03 -0.04 2.12 2.38 3d45B1 VAL 443 HG13 0.24 0.01 -0.18 -0.04 0.97 0.99 3d45B1 VAL 443 HG23 0.09 -0.02 -0.04 -0.04 0.95 0.94 3d45B1 THR 444 H 0.03 0.36 0.25 -0.55 8.28 8.37 3d45B1 THR 444 HA -0.35 0.29 1.04 -0.75 4.39 4.61 3d45B1 THR 444 HB -0.03 -0.01 0.03 -0.04 4.32 4.27 3d45B1 THR 444 HG23 -0.15 0.00 -0.03 -0.04 1.22 1.00 3d45B1 PHE 445 H -0.73 0.60 0.31 -0.55 8.34 7.97 3d45B1 PHE 445 HA -0.42 0.27 0.67 -0.75 4.62 4.39 3d45B1 PHE 445 HB2 -2.34 -0.02 -0.02 -0.04 3.15 0.73 3d45B1 PHE 445 HB3 -1.00 0.01 -0.14 -0.04 3.06 1.89 3d45B1 PHE 445 HD2 -0.41 0.14 -0.43 -0.04 7.28 6.53 3d45B1 PHE 445 HE2 0.09 0.02 -0.25 -0.04 7.38 7.20 3d45B1 PHE 445 HZ -0.00 0.01 -0.40 -0.04 7.32 6.89 3d45B1 PRO 446 HA -0.11 0.04 0.64 -0.51 4.44 4.50 3d45B1 PRO 446 HB2 0.09 -0.06 0.05 -0.04 2.28 2.32 3d45B1 PRO 446 HB3 0.08 -0.01 0.12 -0.04 2.02 2.17 3d45B1 PRO 446 HG2 0.21 -0.04 0.10 -0.04 2.03 2.26 3d45B1 PRO 446 HG3 0.02 0.08 0.13 -0.04 2.03 2.22 3d45B1 PRO 446 HD2 -0.46 -0.02 0.07 -0.04 3.68 3.23 3d45B1 PRO 446 HD3 -0.12 0.70 0.19 -0.04 3.65 4.38 3d45B1 LYS 447 H -0.00 0.11 0.19 -0.55 8.42 8.16 3d45B1 LYS 447 HA 0.04 0.29 0.28 -0.75 4.32 4.18 3d45B1 LYS 447 HB2 0.03 0.03 0.08 -0.04 1.87 1.96 3d45B1 LYS 447 HB3 -0.02 0.00 0.11 -0.04 1.79 1.84 3d45B1 LYS 447 HG2 0.01 -0.04 0.15 -0.04 1.46 1.54 3d45B1 LYS 447 HG3 0.06 -0.01 0.02 -0.04 1.46 1.49 3d45B1 LYS 447 HD2 0.02 0.02 -0.00 -0.04 1.69 1.68 3d45B1 LYS 447 HD3 0.00 0.00 0.03 -0.04 1.68 1.67 3d45B1 LYS 447 HE2 0.03 -0.02 0.03 -0.04 2.99 2.99 3d45B1 LYS 447 HE3 0.03 0.00 -0.00 -0.04 2.99 2.98 3d45B1 GLU 448 H 0.19 -0.01 -0.35 -0.55 8.60 7.88 3d45B1 GLU 448 HA 0.15 0.10 0.34 -0.75 4.29 4.12 3d45B1 GLU 448 HB2 0.29 -0.02 -0.00 -0.04 2.09 2.32 3d45B1 GLU 448 HB3 0.18 0.00 0.05 -0.04 1.99 2.18 3d45B1 GLU 448 HG2 0.11 0.01 0.01 -0.04 2.34 2.43 3d45B1 GLU 448 HG3 0.10 0.03 -0.01 -0.04 2.34 2.42 3d45B1 TRP 449 H 0.54 0.27 -0.32 -0.55 7.97 7.92 3d45B1 TRP 449 HA 0.09 -0.03 0.23 -0.75 4.62 4.16 3d45B1 TRP 449 HB2 0.22 0.14 -0.09 -0.04 3.23 3.45 3d45B1 TRP 449 HB3 0.00 -0.12 0.00 -0.04 3.23 3.07 3d45B1 TRP 449 HD1 0.13 -0.16 -0.11 -0.04 7.22 7.04 3d45B1 TRP 449 HE1 0.12 -0.05 -0.01 -0.04 10.20 10.22 3d45B1 TRP 449 HE3 -0.55 -0.03 -0.19 -0.04 7.59 6.78 3d45B1 TRP 449 HZ2 0.21 -0.09 -0.04 -0.04 7.44 7.48 3d45B1 TRP 449 HZ3 -0.35 0.05 -0.12 -0.04 7.13 6.67 3d45B1 TRP 449 HH2 0.11 0.00 -0.04 -0.04 7.19 7.22 3d45B1 LYS 450 H 0.27 0.10 0.21 -0.55 8.42 8.44 3d45B1 LYS 450 HA 0.32 0.26 0.70 -0.75 4.32 4.85 3d45B1 LYS 450 HB2 0.13 -0.14 0.03 -0.04 1.87 1.85 3d45B1 LYS 450 HB3 0.14 -0.04 0.13 -0.04 1.79 1.98 3d45B1 LYS 450 HG2 0.12 0.28 -0.11 -0.04 1.46 1.71 3d45B1 LYS 450 HG3 0.13 0.06 -0.29 -0.04 1.46 1.33 3d45B1 LYS 450 HD2 0.06 -0.08 -0.01 -0.04 1.69 1.62 3d45B1 LYS 450 HD3 0.05 -0.03 0.02 -0.04 1.68 1.68 3d45B1 LYS 450 HE2 0.04 -0.02 0.01 -0.04 2.99 2.97 3d45B1 LYS 450 HE3 0.08 0.21 -0.00 -0.04 2.99 3.23 3d45B1 THR 451 H 0.41 0.25 0.12 -0.55 8.28 8.51 3d45B1 THR 451 HA 0.45 0.09 0.33 -0.75 4.39 4.51 3d45B1 THR 451 HB 0.27 -0.01 0.12 -0.04 4.32 4.66 3d45B1 THR 451 HG23 0.37 0.03 -0.09 -0.04 1.22 1.49 3d45B1 SER 452 H 0.17 0.08 -0.31 -0.55 8.46 7.85 3d45B1 SER 452 HA 0.18 0.13 0.49 -0.75 4.49 4.53 3d45B1 SER 452 HB2 0.01 0.06 0.04 -0.04 3.95 4.03 3d45B1 SER 452 HB3 0.05 0.02 0.04 -0.04 3.93 4.00 3d45B1 ASP 453 H 0.07 0.17 -0.03 -0.55 8.40 8.06 3d45B1 ASP 453 HA -0.15 0.08 0.60 -0.75 4.63 4.40 3d45B1 ASP 453 HB2 0.05 -0.01 0.24 -0.04 2.71 2.94 3d45B1 ASP 453 HB3 -0.47 0.06 -0.03 -0.04 2.70 2.22 3d45B1 LEU 454 H 0.08 0.33 -0.32 -0.55 8.37 7.91 3d45B1 LEU 454 HA -0.03 0.07 0.32 -0.75 4.35 3.95 3d45B1 LEU 454 HB2 -0.05 -0.04 -0.07 -0.04 1.64 1.44 3d45B1 LEU 454 HB3 -0.09 0.12 -0.04 -0.04 1.64 1.59 3d45B1 LEU 454 HG -0.12 0.04 -0.17 -0.04 1.64 1.34 3d45B1 LEU 454 HD13 -0.07 0.00 -0.14 -0.04 0.93 0.68 3d45B1 LEU 454 HD23 -0.68 -0.01 -0.18 -0.04 0.89 -0.02 3d45B1 TYR 455 H 0.25 0.33 -0.05 -0.55 8.29 8.27 3d45B1 TYR 455 HA 0.08 0.08 0.37 -0.75 4.56 4.34 3d45B1 TYR 455 HB2 0.01 -0.02 0.14 -0.04 3.06 3.15 3d45B1 TYR 455 HB3 0.02 0.01 -0.08 -0.04 2.98 2.89 3d45B1 TYR 455 HD2 0.04 0.15 -0.01 -0.04 7.15 7.29 3d45B1 TYR 455 HE2 0.03 -0.03 0.02 -0.04 6.85 6.83 3d45B1 GLN 456 H 0.05 0.37 -0.42 -0.55 8.47 7.93 3d45B1 GLN 456 HA -0.01 -0.00 0.42 -0.75 4.36 4.01 3d45B1 GLN 456 HB2 -0.06 0.05 0.17 -0.04 2.15 2.26 3d45B1 GLN 456 HB3 -0.16 0.15 0.22 -0.04 2.02 2.18 3d45B1 GLN 456 HG2 -0.16 -0.01 -0.04 -0.04 2.40 2.14 3d45B1 GLN 456 HG3 -0.09 -0.02 -0.03 -0.04 2.39 2.20 3d45B1 GLN 456 HE21 -0.05 -0.03 -0.01 -0.04 6.97 6.84 3d45B1 GLN 456 HE22 -0.04 0.02 0.01 -0.04 7.69 7.64 3d45B1 LEU 457 H -0.23 0.59 -0.03 -0.55 8.37 8.15 3d45B1 LEU 457 HA -0.32 -0.05 0.25 -0.75 4.35 3.47 3d45B1 LEU 457 HB2 -0.49 -0.03 0.10 -0.04 1.64 1.18 3d45B1 LEU 457 HB3 -0.57 0.10 0.03 -0.04 1.64 1.17 3d45B1 LEU 457 HG -1.12 0.04 -0.04 -0.04 1.64 0.48 3d45B1 LEU 457 HD13 -0.50 -0.02 0.02 -0.04 0.93 0.39 3d45B1 LEU 457 HD23 -0.94 -0.01 -0.07 -0.04 0.89 -0.16 3d45B1 PHE 458 H 0.04 0.32 -0.71 -0.55 8.34 7.43 3d45B1 PHE 458 HA 0.22 0.16 1.00 -0.75 4.62 5.24 3d45B1 PHE 458 HB2 -0.05 0.06 -0.01 -0.04 3.15 3.10 3d45B1 PHE 458 HB3 0.15 -0.07 0.08 -0.04 3.06 3.17 3d45B1 PHE 458 HD2 -0.10 0.10 -0.10 -0.04 7.28 7.14 3d45B1 PHE 458 HE2 -0.13 -0.02 -0.13 -0.04 7.38 7.06 3d45B1 PHE 458 HZ -0.09 0.01 -0.15 -0.04 7.32 7.06 3d45B1 SER 459 H 0.02 0.55 -0.04 -0.55 8.46 8.44 3d45B1 SER 459 HA 0.09 0.08 0.29 -0.75 4.49 4.19 3d45B1 SER 459 HB2 -0.04 -0.06 0.03 -0.04 3.95 3.84 3d45B1 SER 459 HB3 0.00 -0.08 0.04 -0.04 3.93 3.84 3d45B1 ALA 460 H -0.13 0.14 -0.27 -0.55 8.40 7.59 3d45B1 ALA 460 HA -0.20 0.01 0.33 -0.75 4.34 3.72 3d45B1 ALA 460 HB3 -0.75 0.00 0.03 -0.04 1.41 0.65 3d45B1 PHE 461 H 0.06 0.38 -0.37 -0.55 8.34 7.86 3d45B1 PHE 461 HA 0.03 0.07 0.53 -0.75 4.62 4.50 3d45B1 PHE 461 HB2 0.04 0.13 0.07 -0.04 3.15 3.35 3d45B1 PHE 461 HB3 0.03 -0.16 0.13 -0.04 3.06 3.03 3d45B1 PHE 461 HD2 0.13 0.10 -0.02 -0.04 7.28 7.45 3d45B1 PHE 461 HE2 0.13 0.03 -0.04 -0.04 7.38 7.47 3d45B1 PHE 461 HZ 0.11 0.06 -0.06 -0.04 7.32 7.39 3d45B1 GLY 462 H 0.06 0.42 -0.41 -0.55 8.43 7.96 3d45B1 GLY 462 HA2 0.06 -0.01 0.30 -0.51 4.01 3.85 3d45B1 GLY 462 HA3 0.06 -0.02 0.35 -0.51 4.01 3.89 3d45B1 ASN 463 H 0.06 0.01 0.16 -0.55 8.53 8.21 3d45B1 ASN 463 HA 0.13 0.00 0.47 -0.75 4.76 4.61 3d45B1 ASN 463 HB2 0.07 0.06 0.04 -0.04 2.88 3.01 3d45B1 ASN 463 HB3 0.07 -0.03 0.13 -0.04 2.79 2.91 3d45B1 ASN 463 HD21 0.02 -0.00 0.05 -0.04 7.03 7.06 3d45B1 ASN 463 HD22 0.03 -0.01 0.08 -0.04 7.74 7.80 3d45B1 ILE 464 H 0.08 0.09 0.20 -0.55 8.25 8.07 3d45B1 ILE 464 HA -0.06 0.23 0.84 -0.75 4.18 4.43 3d45B1 ILE 464 HB -0.22 0.21 0.16 -0.04 1.89 2.00 3d45B1 ILE 464 HG12 -0.40 -0.07 -0.45 -0.04 1.49 0.53 3d45B1 ILE 464 HG13 -0.38 -0.02 -0.17 -0.04 1.21 0.61 3d45B1 ILE 464 HG23 -0.04 0.04 -0.21 -0.04 0.93 0.69 3d45B1 ILE 464 HD13 -0.44 -0.01 -0.07 -0.04 0.88 0.32 3d45B1 GLN 465 H -0.15 0.49 0.24 -0.55 8.47 8.51 3d45B1 GLN 465 HA -0.05 0.12 0.95 -0.75 4.36 4.63 3d45B1 GLN 465 HB2 -0.07 0.00 -0.07 -0.04 2.15 1.98 3d45B1 GLN 465 HB3 -0.11 -0.03 0.09 -0.04 2.02 1.93 3d45B1 GLN 465 HG2 -0.04 0.08 -0.14 -0.04 2.40 2.26 3d45B1 GLN 465 HG3 -0.01 -0.01 0.03 -0.04 2.39 2.36 3d45B1 GLN 465 HE21 -0.04 0.00 -0.05 -0.04 6.97 6.84 3d45B1 GLN 465 HE22 -0.01 0.01 -0.03 -0.04 7.69 7.62 3d45B1 ILE 466 H -0.07 0.16 0.16 -0.55 8.25 7.95 3d45B1 ILE 466 HA -0.18 0.32 0.94 -0.75 4.18 4.51 3d45B1 ILE 466 HB -0.12 -0.05 0.02 -0.04 1.89 1.70 3d45B1 ILE 466 HG12 -0.39 0.08 -0.20 -0.04 1.49 0.94 3d45B1 ILE 466 HG13 -0.34 -0.04 -0.22 -0.04 1.21 0.57 3d45B1 ILE 466 HG23 -0.51 0.00 -0.10 -0.04 0.93 0.28 3d45B1 ILE 466 HD13 -0.37 -0.02 -0.08 -0.04 0.88 0.37 3d45B1 SER 467 H -0.07 0.48 0.11 -0.55 8.46 8.44 3d45B1 SER 467 HA 0.09 0.13 0.55 -0.75 4.49 4.51 3d45B1 SER 467 HB2 0.08 0.11 -0.05 -0.04 3.95 4.05 3d45B1 SER 467 HB3 0.24 -0.10 0.12 -0.04 3.93 4.14 3d45B1 TRP 468 H 0.27 0.12 0.01 -0.55 7.97 7.82 3d45B1 TRP 468 HA 0.04 0.03 0.56 -0.75 4.62 4.49 3d45B1 TRP 468 HB2 0.04 -0.01 0.10 -0.04 3.23 3.33 3d45B1 TRP 468 HB3 0.04 -0.00 -0.07 -0.04 3.23 3.15 3d45B1 TRP 468 HD1 0.07 0.03 0.01 -0.04 7.22 7.28 3d45B1 TRP 468 HE1 0.09 -0.08 0.00 -0.04 10.20 10.18 3d45B1 TRP 468 HE3 0.12 0.14 0.08 -0.04 7.59 7.90 3d45B1 TRP 468 HZ2 0.11 -0.22 -0.22 -0.04 7.44 7.07 3d45B1 TRP 468 HZ3 0.53 0.09 -0.22 -0.04 7.13 7.49 3d45B1 TRP 468 HH2 0.24 0.02 -0.31 -0.04 7.19 7.10 3d45B1 ILE 469 H 0.11 0.31 0.34 -0.55 8.25 8.46 3d45B1 ILE 469 HA 0.04 0.27 0.88 -0.75 4.18 4.61 3d45B1 ILE 469 HB -0.16 0.05 0.02 -0.04 1.89 1.76 3d45B1 ILE 469 HG12 -0.08 -0.05 -0.22 -0.04 1.49 1.09 3d45B1 ILE 469 HG13 -0.05 -0.07 -0.30 -0.04 1.21 0.76 3d45B1 ILE 469 HG23 -0.75 0.00 -0.08 -0.04 0.93 0.07 3d45B1 ILE 469 HD13 -0.09 0.01 -0.12 -0.04 0.88 0.64 3d45B1 ASP 470 H 0.27 0.49 0.24 -0.55 8.40 8.84 3d45B1 ASP 470 HA 0.05 0.06 0.57 -0.75 4.63 4.56 3d45B1 ASP 470 HB2 0.01 0.06 0.02 -0.04 2.71 2.76 3d45B1 ASP 470 HB3 0.00 0.00 -0.60 -0.04 2.70 2.06 3d45B1 ASP 471 H -0.01 0.13 0.14 -0.55 8.40 8.11 3d45B1 ASP 471 HA -0.04 0.08 0.41 -0.75 4.63 4.32 3d45B1 ASP 471 HB2 -0.04 -0.06 0.17 -0.04 2.71 2.74 3d45B1 ASP 471 HB3 -0.05 0.05 -0.03 -0.04 2.70 2.63 3d45B1 THR 472 H -0.11 -0.06 -0.46 -0.55 8.28 7.10 3d45B1 THR 472 HA -0.50 0.28 0.89 -0.75 4.39 4.32 3d45B1 THR 472 HB -0.45 0.20 0.26 -0.04 4.32 4.29 3d45B1 THR 472 HG23 -0.14 -0.05 -0.15 -0.04 1.22 0.84 3d45B1 SER 473 H -0.09 0.48 0.11 -0.55 8.46 8.42 3d45B1 SER 473 HA -0.52 0.35 0.81 -0.75 4.49 4.38 3d45B1 SER 473 HB2 -0.24 0.02 0.08 -0.04 3.95 3.76 3d45B1 SER 473 HB3 -0.26 0.11 0.03 -0.04 3.93 3.77 3d45B1 ALA 474 H -0.21 0.57 0.36 -0.55 8.40 8.57 3d45B1 ALA 474 HA -0.19 -0.11 0.67 -0.75 4.34 3.96 3d45B1 ALA 474 HB3 -0.49 0.04 -0.11 -0.04 1.41 0.81 3d45B1 PHE 475 H -0.13 0.55 0.25 -0.55 8.34 8.46 3d45B1 PHE 475 HA -0.03 0.16 0.98 -0.75 4.62 4.98 3d45B1 PHE 475 HB2 -0.04 -0.01 0.11 -0.04 3.15 3.17 3d45B1 PHE 475 HB3 -0.04 0.05 -0.03 -0.04 3.06 3.00 3d45B1 PHE 475 HD2 0.10 0.03 -0.02 -0.04 7.28 7.36 3d45B1 PHE 475 HE2 0.16 0.16 0.01 -0.04 7.38 7.68 3d45B1 PHE 475 HZ 0.15 -0.02 -0.02 -0.04 7.32 7.39 3d45B1 VAL 476 H 0.01 0.87 0.37 -0.55 8.24 8.95 3d45B1 VAL 476 HA -0.24 0.20 0.92 -0.75 4.13 4.26 3d45B1 VAL 476 HB -0.57 -0.03 -0.04 -0.04 2.12 1.45 3d45B1 VAL 476 HG13 -0.74 0.01 -0.14 -0.04 0.97 0.06 3d45B1 VAL 476 HG23 -0.39 0.02 -0.28 -0.04 0.95 0.26 3d45B1 SER 477 H -0.20 0.64 0.26 -0.55 8.46 8.61 3d45B1 SER 477 HA -0.12 0.18 0.90 -0.75 4.49 4.70 3d45B1 SER 477 HB2 -0.14 -0.03 -0.02 -0.04 3.95 3.73 3d45B1 SER 477 HB3 -0.14 -0.07 0.24 -0.04 3.93 3.92 3d45B1 LEU 478 H -0.12 0.74 0.33 -0.55 8.37 8.77 3d45B1 LEU 478 HA -0.15 0.18 0.85 -0.75 4.35 4.48 3d45B1 LEU 478 HB2 -0.13 0.02 -0.05 -0.04 1.64 1.44 3d45B1 LEU 478 HB3 -0.17 -0.10 0.02 -0.04 1.64 1.35 3d45B1 LEU 478 HG -0.33 0.03 -0.26 -0.04 1.64 1.03 3d45B1 LEU 478 HD13 -0.45 -0.02 -0.25 -0.04 0.93 0.16 3d45B1 LEU 478 HD23 -0.50 0.02 -0.14 -0.04 0.89 0.24 3d45B1 SER 479 H -0.02 0.23 0.15 -0.55 8.46 8.27 3d45B1 SER 479 HA -0.08 0.08 0.38 -0.75 4.49 4.11 3d45B1 SER 479 HB2 -0.01 0.10 0.14 -0.04 3.95 4.14 3d45B1 SER 479 HB3 0.03 0.04 0.23 -0.04 3.93 4.19 3d45B1 GLN 480 H 0.04 0.07 0.05 -0.55 8.47 8.08 3d45B1 GLN 480 HA 0.06 0.25 0.77 -0.75 4.36 4.70 3d45B1 GLN 480 HB2 0.06 -0.12 0.12 -0.04 2.15 2.17 3d45B1 GLN 480 HB3 0.05 -0.07 0.06 -0.04 2.02 2.02 3d45B1 GLN 480 HG2 0.04 0.01 0.01 -0.04 2.40 2.42 3d45B1 GLN 480 HG3 0.05 0.01 0.03 -0.04 2.39 2.44 3d45B1 GLN 480 HE21 0.03 0.03 0.02 -0.04 6.97 7.01 3d45B1 GLN 480 HE22 0.03 -0.04 0.02 -0.04 7.69 7.67 3d45B1 PRO 481 HA 0.02 0.08 0.34 -0.51 4.44 4.37 3d45B1 PRO 481 HB2 0.01 -0.03 0.08 -0.04 2.28 2.30 3d45B1 PRO 481 HB3 -0.04 0.02 0.04 -0.04 2.02 2.00 3d45B1 PRO 481 HG2 0.04 0.06 0.13 -0.04 2.03 2.21 3d45B1 PRO 481 HG3 -0.03 -0.00 0.13 -0.04 2.03 2.09 3d45B1 PRO 481 HD2 0.09 0.08 0.29 -0.04 3.68 4.10 3d45B1 PRO 481 HD3 0.29 0.35 0.24 -0.04 3.65 4.49 3d45B1 GLU 482 H 0.03 0.11 -0.22 -0.55 8.60 7.98 3d45B1 GLU 482 HA 0.03 0.07 0.32 -0.75 4.29 3.95 3d45B1 GLU 482 HB2 0.05 0.02 -0.02 -0.04 2.09 2.09 3d45B1 GLU 482 HB3 0.03 0.03 0.07 -0.04 1.99 2.08 3d45B1 GLU 482 HG2 0.06 -0.10 0.01 -0.04 2.34 2.26 3d45B1 GLU 482 HG3 0.05 0.06 -0.02 -0.04 2.34 2.39 3d45B1 GLN 483 H 0.05 0.21 -0.26 -0.55 8.47 7.93 3d45B1 GLN 483 HA 0.16 -0.03 0.23 -0.75 4.36 3.97 3d45B1 GLN 483 HB2 -0.06 0.13 -0.00 -0.04 2.15 2.18 3d45B1 GLN 483 HB3 0.12 0.02 0.03 -0.04 2.02 2.15 3d45B1 GLN 483 HG2 0.15 -0.06 0.06 -0.04 2.40 2.51 3d45B1 GLN 483 HG3 0.07 0.02 0.14 -0.04 2.39 2.58 3d45B1 GLN 483 HE21 0.24 0.10 0.06 -0.04 6.97 7.33 3d45B1 GLN 483 HE22 0.35 -0.02 0.01 -0.04 7.69 7.99 3d45B1 VAL 484 H -0.04 0.35 -0.40 -0.55 8.24 7.61 3d45B1 VAL 484 HA -0.11 0.05 0.33 -0.75 4.13 3.65 3d45B1 VAL 484 HB -0.01 0.08 0.05 -0.04 2.12 2.19 3d45B1 VAL 484 HG13 0.00 0.00 -0.14 -0.04 0.97 0.79 3d45B1 VAL 484 HG23 -0.05 0.05 -0.14 -0.04 0.95 0.77 3d45B1 GLN 485 H 0.02 0.50 -0.02 -0.55 8.47 8.43 3d45B1 GLN 485 HA 0.04 0.05 0.44 -0.75 4.36 4.13 3d45B1 GLN 485 HB2 0.03 0.01 0.15 -0.04 2.15 2.30 3d45B1 GLN 485 HB3 0.05 0.01 0.10 -0.04 2.02 2.13 3d45B1 GLN 485 HG2 0.03 -0.02 -0.01 -0.04 2.40 2.37 3d45B1 GLN 485 HG3 0.05 -0.03 -0.06 -0.04 2.39 2.30 3d45B1 GLN 485 HE21 0.01 0.00 0.01 -0.04 6.97 6.95 3d45B1 GLN 485 HE22 0.02 -0.01 0.01 -0.04 7.69 7.66 3d45B1 ILE 486 H 0.09 0.28 -0.17 -0.55 8.25 7.90 3d45B1 ILE 486 HA 0.12 -0.01 0.33 -0.75 4.18 3.87 3d45B1 ILE 486 HB 0.14 -0.02 0.03 -0.04 1.89 2.00 3d45B1 ILE 486 HG12 0.10 0.01 -0.01 -0.04 1.49 1.54 3d45B1 ILE 486 HG13 0.11 -0.02 0.05 -0.04 1.21 1.32 3d45B1 ILE 486 HG23 0.34 0.04 -0.09 -0.04 0.93 1.17 3d45B1 ILE 486 HD13 0.07 -0.01 -0.05 -0.04 0.88 0.85 3d45B1 ALA 487 H 0.11 0.65 -0.16 -0.55 8.40 8.45 3d45B1 ALA 487 HA 0.35 0.03 0.57 -0.75 4.34 4.54 3d45B1 ALA 487 HB3 -0.06 0.01 0.01 -0.04 1.41 1.32 3d45B1 VAL 488 H 0.09 0.37 -0.32 -0.55 8.24 7.83 3d45B1 VAL 488 HA 0.12 0.04 0.29 -0.75 4.13 3.82 3d45B1 VAL 488 HB 0.06 0.04 0.13 -0.04 2.12 2.31 3d45B1 VAL 488 HG13 0.05 -0.02 -0.08 -0.04 0.97 0.88 3d45B1 VAL 488 HG23 0.05 0.13 0.04 -0.04 0.95 1.13 3d45B1 ASN 489 H 0.10 0.45 -0.09 -0.55 8.53 8.45 3d45B1 ASN 489 HA 0.06 -0.01 0.43 -0.75 4.76 4.49 3d45B1 ASN 489 HB2 0.12 0.06 0.11 -0.04 2.88 3.14 3d45B1 ASN 489 HB3 0.12 -0.07 0.04 -0.04 2.79 2.84 3d45B1 ASN 489 HD21 0.06 -0.04 -0.06 -0.04 7.03 6.94 3d45B1 ASN 489 HD22 0.08 -0.03 -0.03 -0.04 7.74 7.72 3d45B1 THR 490 H 0.18 0.61 -0.13 -0.55 8.28 8.39 3d45B1 THR 490 HA 0.25 -0.08 0.60 -0.75 4.39 4.41 3d45B1 THR 490 HB 0.23 0.10 0.27 -0.04 4.32 4.88 3d45B1 THR 490 HG23 0.12 -0.03 -0.00 -0.04 1.22 1.26 3d45B1 SER 491 H 0.22 -0.02 0.32 -0.55 8.46 8.43 3d45B1 SER 491 HA 0.12 -0.12 0.24 -0.75 4.49 3.98 3d45B1 SER 491 HB2 0.13 -0.11 0.11 -0.04 3.95 4.04 3d45B1 SER 491 HB3 0.47 0.22 0.50 -0.04 3.93 5.08 3d45B1 LYS 492 H 0.00 0.50 0.22 -0.55 8.42 8.58 3d45B1 LYS 492 HA -0.13 0.14 0.75 -0.75 4.32 4.33 3d45B1 LYS 492 HB2 -0.60 -0.01 0.22 -0.04 1.87 1.43 3d45B1 LYS 492 HB3 -0.36 -0.05 0.13 -0.04 1.79 1.47 3d45B1 LYS 492 HG2 -0.08 -0.01 0.10 -0.04 1.46 1.43 3d45B1 LYS 492 HG3 -0.05 0.23 0.21 -0.04 1.46 1.81 3d45B1 LYS 492 HD2 -0.14 -0.03 0.09 -0.04 1.69 1.57 3d45B1 LYS 492 HD3 -0.11 -0.05 0.05 -0.04 1.68 1.53 3d45B1 LYS 492 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 3d45B1 LYS 492 HE3 0.01 -0.01 0.00 -0.04 2.99 2.96 3d45B1 TYR 493 H 0.08 -0.06 -0.03 -0.55 8.29 7.74 3d45B1 TYR 493 HA -0.00 0.17 0.43 -0.75 4.56 4.40 3d45B1 TYR 493 HB2 0.02 -0.00 0.05 -0.04 3.06 3.09 3d45B1 TYR 493 HB3 0.01 -0.00 0.15 -0.04 2.98 3.10 3d45B1 TYR 493 HD2 0.02 -0.03 0.09 -0.04 7.15 7.19 3d45B1 TYR 493 HE2 0.02 0.02 0.00 -0.04 6.85 6.85 3d45B1 ALA 494 H -0.05 0.40 -0.51 -0.55 8.40 7.69 3d45B1 ALA 494 HA 0.01 0.10 0.94 -0.75 4.34 4.64 3d45B1 ALA 494 HB3 -0.09 -0.00 -0.08 -0.04 1.41 1.20 3d45B1 GLU 495 H -0.01 0.01 0.16 -0.55 8.60 8.22 3d45B1 GLU 495 HA -0.06 0.24 0.47 -0.75 4.29 4.18 3d45B1 GLU 495 HB2 0.01 -0.04 0.12 -0.04 2.09 2.14 3d45B1 GLU 495 HB3 0.03 -0.04 0.03 -0.04 1.99 1.97 3d45B1 GLU 495 HG2 0.01 -0.05 -0.01 -0.04 2.34 2.25 3d45B1 GLU 495 HG3 -0.01 0.07 0.02 -0.04 2.34 2.38 3d45B1 SER 496 H 0.07 -0.07 0.11 -0.55 8.46 8.02 3d45B1 SER 496 HA 0.15 -0.02 0.40 -0.75 4.49 4.26 3d45B1 SER 496 HB2 0.30 -0.07 0.17 -0.04 3.95 4.31 3d45B1 SER 496 HB3 0.74 0.01 0.11 -0.04 3.93 4.76 3d45B1 TYR 497 H 0.04 -0.04 -0.12 -0.55 8.29 7.62 3d45B1 TYR 497 HA -0.07 0.22 0.96 -0.75 4.56 4.91 3d45B1 TYR 497 HB2 0.11 0.06 0.20 -0.04 3.06 3.39 3d45B1 TYR 497 HB3 0.16 -0.14 0.05 -0.04 2.98 3.01 3d45B1 TYR 497 HD2 0.33 -0.04 -0.10 -0.04 7.15 7.30 3d45B1 TYR 497 HE2 0.09 0.04 -0.04 -0.04 6.85 6.90 3d45B1 ARG 498 H 0.24 0.46 0.45 -0.55 8.46 9.05 3d45B1 ARG 498 HA 0.03 0.19 0.55 -0.75 4.34 4.37 3d45B1 ARG 498 HB2 0.00 0.12 -0.14 -0.04 1.90 1.84 3d45B1 ARG 498 HB3 0.05 -0.16 0.03 -0.04 1.80 1.68 3d45B1 ARG 498 HG2 0.05 -0.04 -0.00 -0.04 1.67 1.64 3d45B1 ARG 498 HG3 0.02 0.05 0.20 -0.04 1.67 1.89 3d45B1 ARG 498 HD2 0.00 -0.08 -0.01 -0.04 3.22 3.09 3d45B1 ARG 498 HD3 -0.00 -0.04 0.03 -0.04 3.22 3.17 3d45B1 ILE 499 H 0.10 0.26 0.19 -0.55 8.25 8.25 3d45B1 ILE 499 HA 0.16 0.29 1.09 -0.75 4.18 4.97 3d45B1 ILE 499 HB 0.18 0.02 -0.04 -0.04 1.89 2.01 3d45B1 ILE 499 HG12 0.24 -0.01 -0.10 -0.04 1.49 1.59 3d45B1 ILE 499 HG13 0.33 0.08 -0.54 -0.04 1.21 1.05 3d45B1 ILE 499 HG23 0.12 -0.01 -0.29 -0.04 0.93 0.72 3d45B1 ILE 499 HD13 0.34 -0.01 -0.18 -0.04 0.88 0.99 3d45B1 GLN 500 H 0.18 0.61 0.33 -0.55 8.47 9.05 3d45B1 GLN 500 HA 0.06 0.11 0.58 -0.75 4.36 4.35 3d45B1 GLN 500 HB2 0.06 0.07 -0.03 -0.04 2.15 2.21 3d45B1 GLN 500 HB3 -0.00 0.00 0.17 -0.04 2.02 2.15 3d45B1 GLN 500 HG2 0.02 -0.01 -0.00 -0.04 2.40 2.36 3d45B1 GLN 500 HG3 0.10 -0.07 -0.49 -0.04 2.39 1.89 3d45B1 GLN 500 HE21 -0.08 -0.03 -0.07 -0.04 6.97 6.74 3d45B1 GLN 500 HE22 -0.02 -0.01 -0.03 -0.04 7.69 7.58 3d45B1 THR 501 H 0.01 0.10 0.13 -0.55 8.28 7.98 3d45B1 THR 501 HA 0.05 0.13 0.67 -0.75 4.39 4.49 3d45B1 THR 501 HB 0.00 -0.02 0.19 -0.04 4.32 4.45 3d45B1 THR 501 HG23 0.01 -0.00 0.03 -0.04 1.22 1.22 3d45B1 TYR 502 H 0.13 0.59 0.39 -0.55 8.29 8.84 3d45B1 TYR 502 HA -0.01 -0.02 0.28 -0.75 4.56 4.06 3d45B1 TYR 502 HB2 -0.06 0.00 -0.02 -0.04 3.06 2.95 3d45B1 TYR 502 HB3 -0.06 0.09 0.20 -0.04 2.98 3.18 3d45B1 TYR 502 HD2 -0.14 -0.01 -0.01 -0.04 7.15 6.96 3d45B1 TYR 502 HE2 -0.34 -0.02 -0.03 -0.04 6.85 6.42 3d45B1 ALA 503 H -0.10 0.04 -0.17 -0.55 8.40 7.62 3d45B1 ALA 503 HA -0.49 -0.00 0.48 -0.75 4.34 3.57 3d45B1 ALA 503 HB3 -0.16 -0.02 0.07 -0.04 1.41 1.26 3d45B1 GLU 504 H -0.66 0.37 0.39 -0.55 8.60 8.15 3d45B1 GLU 504 HA -0.92 -0.03 0.26 -0.75 4.29 2.85 3d45B1 GLU 504 HB2 -0.25 -0.15 0.15 -0.04 2.09 1.80 3d45B1 GLU 504 HB3 -0.25 0.09 0.33 -0.04 1.99 2.12 3d45B1 GLU 504 HG2 -0.13 -0.07 -0.14 -0.04 2.34 1.96 3d45B1 GLU 504 HG3 -0.24 0.23 -0.80 -0.04 2.34 1.49 3d45B1 TYR 505 H -0.23 0.25 0.05 -0.55 8.29 7.81 3d45B1 TYR 505 HA -0.10 0.26 0.77 -0.75 4.56 4.74 3d45B1 TYR 505 HB2 -0.06 0.01 0.04 -0.04 3.06 3.01 3d45B1 TYR 505 HB3 -0.06 0.03 0.02 -0.04 2.98 2.93 3d45B1 TYR 505 HD2 -0.08 0.04 -0.07 -0.04 7.15 7.01 3d45B1 TYR 505 HE2 -0.07 0.01 -0.06 -0.04 6.85 6.69