============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. TYR 12 0.840 17.932 21.480 13.761 -99.200 -91.000 PHE 13 1.000 19.827 16.535 9.313 -99.200 -91.000 HIS 26 0.900 42.106 18.520 7.584 -99.200 -91.000 TYR 34 0.840 38.371 9.470 7.768 -99.200 -91.000 PHE 45 1.000 30.656 21.040 11.160 -99.200 -91.000 PHE 57 1.000 14.664 25.681 23.743 -99.200 -91.000 TYR 67 0.840 3.844 14.596 13.788 -99.200 -91.000 PHE 94 1.000 19.158 25.286 30.075 -99.200 -91.000 PHE 99 1.000 5.995 22.048 26.803 -99.200 -91.000 TYR 116 0.840 19.951 1.995 27.799 -99.200 -91.000 TRP 128 1.040 3.059 9.541 33.283 -99.200 -91.000 TRP6 128 1.020 2.186 10.768 31.464 -99.200 -91.000 TRP 134 1.040 -1.539 8.701 30.739 -99.200 -91.000 TRP6 134 1.020 -3.337 7.953 29.338 -99.200 -91.000 TYR 138 0.840 -1.259 13.509 22.788 -99.200 -91.000 TYR 149 0.840 34.248 10.608 19.371 -99.200 -91.000 PHE 175 1.000 8.198 0.786 23.155 -99.200 -91.000 HIS 183 0.900 25.500 -7.160 29.413 -99.200 -91.000 HIS 186 0.900 32.547 -0.666 36.985 -99.200 -91.000 TYR 188 0.840 35.996 2.617 34.650 -99.200 -91.000 PHE 190 1.000 31.824 7.365 24.713 -99.200 -91.000 TYR 191 0.840 36.553 5.826 31.083 -99.200 -91.000 TYR 199 0.840 37.232 17.160 22.205 -99.200 -91.000 TYR 211 0.840 26.753 -1.956 19.492 -99.200 -91.000 TYR 219 0.840 19.336 -12.698 18.555 -99.200 -91.000 HIS 221 0.900 19.104 -12.350 29.340 -99.200 -91.000 PHE 226 1.000 9.417 -15.274 18.694 -99.200 -91.000 PHE 234 1.000 13.408 -13.080 17.186 -99.200 -91.000 TYR 241 0.840 12.105 -3.703 7.550 -99.200 -91.000 PHE 242 1.000 16.517 -8.596 13.581 -99.200 -91.000 PHE 244 1.000 21.320 -4.168 14.402 -99.200 -91.000 HIS 245 0.900 24.457 3.987 19.525 -99.200 -91.000 TYR 248 0.840 32.162 2.471 14.103 -99.200 -91.000 PHE 256 1.000 21.062 -8.624 10.007 -99.200 -91.000 TYR 261 0.840 29.401 -16.753 16.530 -99.200 -91.000 PHE 264 1.000 27.549 -22.406 14.062 -99.200 -91.000 PHE 279 1.000 28.244 -18.631 11.125 -99.200 -91.000 TYR 282 0.840 35.645 -19.174 11.924 -99.200 -91.000 TYR 291 0.840 32.218 -11.610 22.950 -99.200 -91.000 TYR 307 0.840 18.825 -14.197 5.836 -99.200 -91.000 TYR 308 0.840 23.585 -4.238 6.102 -99.200 -91.000 TYR 326 0.840 28.041 10.565 21.528 -99.200 -91.000 TYR 331 0.840 15.055 5.649 20.182 -99.200 -91.000 PHE 334 1.000 10.833 3.575 14.217 -99.200 -91.000 HIS 339 0.900 12.848 9.521 3.609 -99.200 -91.000 HIS 342 0.900 6.057 6.007 3.484 -99.200 -91.000 PHE 353 1.000 22.087 -3.808 21.108 -99.200 -91.000 TYR 355 0.840 26.971 -0.632 24.287 -99.200 -91.000 PHE 364 1.000 13.201 -0.623 22.101 -99.200 -91.000 PHE 375 1.000 -1.125 11.587 16.876 -99.200 -91.000 HIS 394 0.900 23.620 26.288 3.515 -99.200 -91.000 TYR 396 0.840 31.414 25.349 7.996 -99.200 -91.000 PHE 401 1.000 35.218 18.556 11.320 -99.200 -91.000 HIS 410 0.900 39.930 28.203 22.138 -99.200 -91.000 TYR 412 0.840 32.019 20.939 27.446 -99.200 -91.000 PHE 417 1.000 30.403 31.900 24.923 -99.200 -91.000 TYR 433 0.840 13.242 28.094 19.140 -99.200 -91.000 TYR 434 0.840 19.824 33.118 16.668 -99.200 -91.000 TYR 442 0.840 29.946 29.606 34.371 -99.200 -91.000 PHE 445 1.000 20.370 35.371 29.039 -99.200 -91.000 TYR 446 0.840 19.847 28.549 23.973 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fa3A1 ALA 2 HA -0.07 -0.10 0.21 -0.75 4.34 3.62 2fa3A1 ALA 2 HB3 -0.49 -0.00 -0.05 -0.04 1.41 0.83 2fa3A1 LYS 3 H -0.06 0.15 0.11 -0.55 8.42 8.06 2fa3A1 LYS 3 HA -0.05 0.17 0.81 -0.75 4.32 4.49 2fa3A1 LYS 3 HB2 -0.00 -0.00 0.06 -0.04 1.87 1.89 2fa3A1 LYS 3 HB3 -0.00 -0.02 0.03 -0.04 1.79 1.76 2fa3A1 LYS 3 HG2 -0.02 0.02 -0.04 -0.04 1.46 1.38 2fa3A1 LYS 3 HG3 -0.02 0.07 -0.25 -0.04 1.46 1.22 2fa3A1 LYS 3 HD2 0.00 0.01 -0.03 -0.04 1.69 1.63 2fa3A1 LYS 3 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.61 2fa3A1 LYS 3 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 2fa3A1 LYS 3 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.92 2fa3A1 ASN 4 H -0.02 0.19 0.18 -0.55 8.53 8.34 2fa3A1 ASN 4 HA 0.02 0.10 0.38 -0.75 4.76 4.50 2fa3A1 ASN 4 HB2 0.02 0.01 -0.12 -0.04 2.88 2.75 2fa3A1 ASN 4 HB3 0.03 0.08 0.15 -0.04 2.79 3.02 2fa3A1 ASN 4 HD21 0.02 0.02 -0.03 -0.04 7.03 7.00 2fa3A1 ASN 4 HD22 0.03 0.02 -0.08 -0.04 7.74 7.66 2fa3A1 VAL 5 H -0.05 0.07 -0.15 -0.55 8.24 7.56 2fa3A1 VAL 5 HA -0.07 0.37 0.62 -0.75 4.13 4.29 2fa3A1 VAL 5 HB -0.15 -0.06 0.01 -0.04 2.12 1.88 2fa3A1 VAL 5 HG13 -0.22 0.00 -0.12 -0.04 0.97 0.60 2fa3A1 VAL 5 HG23 -0.26 -0.00 -0.36 -0.04 0.95 0.29 2fa3A1 GLY 6 H -0.01 0.55 0.23 -0.55 8.43 8.66 2fa3A1 GLY 6 HA2 0.14 -0.05 0.20 -0.51 4.01 3.79 2fa3A1 GLY 6 HA3 0.22 0.32 0.75 -0.51 4.01 4.79 2fa3A1 ILE 7 H 0.10 0.57 0.23 -0.55 8.25 8.60 2fa3A1 ILE 7 HA -0.02 0.21 0.58 -0.75 4.18 4.19 2fa3A1 ILE 7 HB 0.07 -0.02 0.06 -0.04 1.89 1.96 2fa3A1 ILE 7 HG12 0.06 0.01 -0.20 -0.04 1.49 1.33 2fa3A1 ILE 7 HG13 0.17 0.00 -0.06 -0.04 1.21 1.28 2fa3A1 ILE 7 HG23 0.02 -0.02 -0.22 -0.04 0.93 0.67 2fa3A1 ILE 7 HD13 -0.00 -0.01 -0.13 -0.04 0.88 0.69 2fa3A1 LEU 8 H -0.18 0.98 0.48 -0.55 8.37 9.11 2fa3A1 LEU 8 HA -0.20 0.08 0.45 -0.75 4.35 3.92 2fa3A1 LEU 8 HB2 -0.60 0.02 -0.04 -0.04 1.64 0.98 2fa3A1 LEU 8 HB3 -1.59 -0.01 -0.05 -0.04 1.64 -0.06 2fa3A1 LEU 8 HG -0.18 -0.03 -0.17 -0.04 1.64 1.22 2fa3A1 LEU 8 HD13 -0.20 -0.02 -0.26 -0.04 0.93 0.41 2fa3A1 LEU 8 HD23 -0.17 0.05 -0.24 -0.04 0.89 0.49 2fa3A1 ALA 9 H -0.21 0.17 0.08 -0.55 8.40 7.90 2fa3A1 ALA 9 HA -0.18 0.11 0.72 -0.75 4.34 4.23 2fa3A1 ALA 9 HB3 -1.02 0.04 -0.13 -0.04 1.41 0.26 2fa3A1 MET 10 H 0.07 0.27 0.22 -0.55 8.47 8.48 2fa3A1 MET 10 HA 0.00 0.29 0.80 -0.75 4.52 4.86 2fa3A1 MET 10 HB2 0.10 0.11 0.20 -0.04 2.15 2.52 2fa3A1 MET 10 HB3 0.10 -0.09 -0.23 -0.04 2.03 1.77 2fa3A1 MET 10 HG2 0.17 -0.02 -0.09 -0.04 2.63 2.65 2fa3A1 MET 10 HG3 0.17 -0.01 -0.18 -0.04 2.56 2.50 2fa3A1 MET 10 HE3 0.34 -0.01 -0.11 -0.04 2.10 2.28 2fa3A1 ASP 11 H 0.11 0.57 0.37 -0.55 8.40 8.91 2fa3A1 ASP 11 HA 0.17 0.13 0.46 -0.75 4.63 4.63 2fa3A1 ASP 11 HB2 0.28 0.04 -0.21 -0.04 2.71 2.78 2fa3A1 ASP 11 HB3 0.15 -0.05 -0.04 -0.04 2.70 2.72 2fa3A1 ILE 12 H 0.12 0.35 0.20 -0.55 8.25 8.37 2fa3A1 ILE 12 HA 0.15 0.16 1.10 -0.75 4.18 4.83 2fa3A1 ILE 12 HB 0.15 -0.06 -0.15 -0.04 1.89 1.79 2fa3A1 ILE 12 HG12 0.22 0.04 -0.14 -0.04 1.49 1.57 2fa3A1 ILE 12 HG13 0.18 0.02 0.02 -0.04 1.21 1.38 2fa3A1 ILE 12 HG23 0.12 0.00 -0.07 -0.04 0.93 0.94 2fa3A1 ILE 12 HD13 0.21 -0.02 -0.12 -0.04 0.88 0.91 2fa3A1 TYR 13 H 0.21 0.77 0.40 -0.55 8.29 9.11 2fa3A1 TYR 13 HA -0.14 0.20 0.66 -0.75 4.56 4.53 2fa3A1 TYR 13 HB2 0.01 0.07 -0.15 -0.04 3.06 2.95 2fa3A1 TYR 13 HB3 0.03 -0.11 0.09 -0.04 2.98 2.95 2fa3A1 TYR 13 HD2 -0.01 -0.04 -0.15 -0.04 7.15 6.91 2fa3A1 TYR 13 HE2 0.01 -0.04 -0.13 -0.04 6.85 6.65 2fa3A1 PHE 14 H -1.28 0.35 0.12 -0.55 8.34 6.97 2fa3A1 PHE 14 HA -0.14 0.03 0.54 -0.75 4.62 4.29 2fa3A1 PHE 14 HB2 -0.13 0.16 0.09 -0.04 3.15 3.24 2fa3A1 PHE 14 HB3 -0.09 -0.02 0.06 -0.04 3.06 2.96 2fa3A1 PHE 14 HD2 -0.13 0.11 -0.32 -0.04 7.28 6.90 2fa3A1 PHE 14 HE2 -0.11 0.03 -0.15 -0.04 7.38 7.11 2fa3A1 PHE 14 HZ -0.10 -0.04 -0.35 -0.04 7.32 6.79 2fa3A1 PRO 15 HA -0.03 0.07 0.32 -0.51 4.44 4.30 2fa3A1 PRO 15 HB2 -0.07 0.09 -0.01 -0.04 2.28 2.26 2fa3A1 PRO 15 HB3 0.10 -0.10 0.02 -0.04 2.02 2.00 2fa3A1 PRO 15 HG2 -0.02 0.07 -0.17 -0.04 2.03 1.87 2fa3A1 PRO 15 HG3 0.08 -0.10 -0.39 -0.04 2.03 1.57 2fa3A1 PRO 15 HD2 0.11 0.34 0.01 -0.04 3.68 4.09 2fa3A1 PRO 15 HD3 0.16 -0.03 -0.09 -0.04 3.65 3.65 2fa3A1 PRO 16 HA 0.00 0.15 0.31 -0.51 4.44 4.39 2fa3A1 PRO 16 HB2 0.13 0.06 0.07 -0.04 2.28 2.50 2fa3A1 PRO 16 HB3 -0.00 0.19 0.13 -0.04 2.02 2.30 2fa3A1 PRO 16 HG2 0.09 0.13 0.08 -0.04 2.03 2.29 2fa3A1 PRO 16 HG3 0.02 -0.03 0.16 -0.04 2.03 2.14 2fa3A1 PRO 16 HD2 0.03 0.01 0.16 -0.04 3.68 3.84 2fa3A1 PRO 16 HD3 0.07 0.03 0.22 -0.04 3.65 3.93 2fa3A1 THR 17 H -0.13 -0.03 -0.40 -0.55 8.28 7.16 2fa3A1 THR 17 HA -0.17 0.27 0.56 -0.75 4.39 4.30 2fa3A1 THR 17 HB -0.76 -0.02 -0.05 -0.04 4.32 3.44 2fa3A1 THR 17 HG23 -0.03 -0.01 -0.02 -0.04 1.22 1.12 2fa3A1 CYS 18 H -0.24 0.46 0.37 -0.55 8.50 8.54 2fa3A1 CYS 18 HA -0.52 0.27 1.00 -0.75 4.58 4.58 2fa3A1 CYS 18 HB2 -0.12 -0.06 -0.13 -0.04 2.97 2.62 2fa3A1 CYS 18 HB3 -0.18 0.11 -0.43 -0.04 2.97 2.43 2fa3A1 VAL 19 H -0.02 0.59 0.33 -0.55 8.24 8.59 2fa3A1 VAL 19 HA 0.07 0.10 0.94 -0.75 4.13 4.49 2fa3A1 VAL 19 HB 0.07 -0.02 -0.12 -0.04 2.12 2.01 2fa3A1 VAL 19 HG13 -0.77 0.04 -0.05 -0.04 0.97 0.14 2fa3A1 VAL 19 HG23 -0.16 0.05 -0.06 -0.04 0.95 0.73 2fa3A1 GLN 20 H 0.01 0.16 0.20 -0.55 8.47 8.29 2fa3A1 GLN 20 HA -0.02 0.25 0.81 -0.75 4.36 4.65 2fa3A1 GLN 20 HB2 0.01 -0.07 0.20 -0.04 2.15 2.25 2fa3A1 GLN 20 HB3 0.01 -0.07 0.12 -0.04 2.02 2.03 2fa3A1 GLN 20 HG2 0.01 -0.01 -0.00 -0.04 2.40 2.36 2fa3A1 GLN 20 HG3 0.01 0.01 0.06 -0.04 2.39 2.43 2fa3A1 GLN 20 HE21 -0.02 0.06 -0.04 -0.04 6.97 6.93 2fa3A1 GLN 20 HE22 -0.01 0.01 -0.07 -0.04 7.69 7.58 2fa3A1 GLN 21 H -0.00 0.69 0.32 -0.55 8.47 8.93 2fa3A1 GLN 21 HA 0.08 0.07 0.35 -0.75 4.36 4.11 2fa3A1 GLN 21 HB2 0.04 0.13 0.10 -0.04 2.15 2.39 2fa3A1 GLN 21 HB3 0.16 -0.19 -0.07 -0.04 2.02 1.87 2fa3A1 GLN 21 HG2 -0.02 0.08 -0.50 -0.04 2.40 1.91 2fa3A1 GLN 21 HG3 0.01 0.03 -0.75 -0.04 2.39 1.64 2fa3A1 GLN 21 HE21 -0.12 0.41 0.00 -0.04 6.97 7.22 2fa3A1 GLN 21 HE22 -0.05 0.01 -0.27 -0.04 7.69 7.35 2fa3A1 GLU 22 H 0.02 0.24 0.05 -0.55 8.60 8.37 2fa3A1 GLU 22 HA -0.02 -0.04 0.49 -0.75 4.29 3.97 2fa3A1 GLU 22 HB2 0.01 -0.04 0.14 -0.04 2.09 2.15 2fa3A1 GLU 22 HB3 -0.01 0.05 0.03 -0.04 1.99 2.02 2fa3A1 GLU 22 HG2 -0.00 -0.06 0.12 -0.04 2.34 2.35 2fa3A1 GLU 22 HG3 0.00 0.08 0.12 -0.04 2.34 2.49 2fa3A1 ALA 23 H 0.02 0.11 -0.16 -0.55 8.40 7.82 2fa3A1 ALA 23 HA 0.03 0.05 0.41 -0.75 4.34 4.07 2fa3A1 ALA 23 HB3 0.03 0.06 0.14 -0.04 1.41 1.60 2fa3A1 LEU 24 H 0.06 0.34 -0.35 -0.55 8.37 7.87 2fa3A1 LEU 24 HA 0.11 0.00 0.56 -0.75 4.35 4.27 2fa3A1 LEU 24 HB2 -0.00 0.13 0.04 -0.04 1.64 1.77 2fa3A1 LEU 24 HB3 0.26 0.05 0.05 -0.04 1.64 1.96 2fa3A1 LEU 24 HG 0.22 -0.05 -0.05 -0.04 1.64 1.73 2fa3A1 LEU 24 HD13 -0.09 -0.01 -0.00 -0.04 0.93 0.79 2fa3A1 LEU 24 HD23 -0.15 0.01 -0.11 -0.04 0.89 0.61 2fa3A1 GLU 25 H 0.01 0.61 0.11 -0.55 8.60 8.78 2fa3A1 GLU 25 HA -0.40 -0.06 0.57 -0.75 4.29 3.65 2fa3A1 GLU 25 HB2 -0.14 0.20 0.22 -0.04 2.09 2.33 2fa3A1 GLU 25 HB3 -0.26 0.06 -0.07 -0.04 1.99 1.69 2fa3A1 GLU 25 HG2 -1.02 -0.05 0.06 -0.04 2.34 1.30 2fa3A1 GLU 25 HG3 -0.36 0.25 0.12 -0.04 2.34 2.31 2fa3A1 ALA 26 H -0.00 0.35 -0.25 -0.55 8.40 7.95 2fa3A1 ALA 26 HA -0.02 0.02 0.34 -0.75 4.34 3.93 2fa3A1 ALA 26 HB3 0.02 0.02 0.12 -0.04 1.41 1.52 2fa3A1 HIS 27 H 0.16 0.11 -0.12 -0.55 8.41 8.02 2fa3A1 HIS 27 HA 0.03 -0.02 0.36 -0.75 4.63 4.25 2fa3A1 HIS 27 HB2 0.06 -0.08 0.12 -0.04 3.26 3.32 2fa3A1 HIS 27 HB3 0.08 -0.02 0.22 -0.04 3.20 3.44 2fa3A1 HIS 27 HD2 0.06 -0.11 -0.09 -0.04 6.97 6.79 2fa3A1 HIS 27 HE1 0.06 -0.02 -0.08 -0.04 7.75 7.67 2fa3A1 ASP 28 H 0.21 0.54 0.01 -0.55 8.40 8.61 2fa3A1 ASP 28 HA 0.06 0.03 0.66 -0.75 4.63 4.63 2fa3A1 ASP 28 HB2 0.13 -0.06 0.09 -0.04 2.71 2.83 2fa3A1 ASP 28 HB3 0.13 -0.09 0.13 -0.04 2.70 2.83 2fa3A1 GLY 29 H 0.01 0.04 -0.00 -0.55 8.43 7.93 2fa3A1 GLY 29 HA2 -0.03 0.41 0.93 -0.51 4.01 4.81 2fa3A1 GLY 29 HA3 -0.02 -0.08 0.40 -0.51 4.01 3.79 2fa3A1 ALA 30 H -0.07 0.41 -0.27 -0.55 8.40 7.93 2fa3A1 ALA 30 HA -0.07 0.03 0.61 -0.75 4.34 4.15 2fa3A1 ALA 30 HB3 -0.32 -0.03 0.08 -0.04 1.41 1.10 2fa3A1 SER 31 H -0.07 0.08 0.15 -0.55 8.46 8.07 2fa3A1 SER 31 HA -0.06 0.11 0.55 -0.75 4.49 4.34 2fa3A1 SER 31 HB2 -0.05 0.03 0.04 -0.04 3.95 3.93 2fa3A1 SER 31 HB3 -0.04 0.05 0.12 -0.04 3.93 4.02 2fa3A1 LYS 32 H -0.06 0.14 0.12 -0.55 8.42 8.07 2fa3A1 LYS 32 HA -0.09 0.04 0.18 -0.75 4.32 3.69 2fa3A1 LYS 32 HB2 -0.04 0.04 0.16 -0.04 1.87 1.99 2fa3A1 LYS 32 HB3 -0.04 0.02 0.10 -0.04 1.79 1.82 2fa3A1 LYS 32 HG2 -0.04 -0.01 -0.04 -0.04 1.46 1.33 2fa3A1 LYS 32 HG3 -0.04 -0.00 0.05 -0.04 1.46 1.42 2fa3A1 LYS 32 HD2 -0.03 0.01 0.01 -0.04 1.69 1.64 2fa3A1 LYS 32 HD3 -0.02 0.01 0.00 -0.04 1.68 1.63 2fa3A1 LYS 32 HE2 -0.03 0.02 0.01 -0.04 2.99 2.95 2fa3A1 LYS 32 HE3 -0.03 -0.01 0.04 -0.04 2.99 2.95 2fa3A1 GLY 33 H -0.10 0.13 0.21 -0.55 8.43 8.12 2fa3A1 GLY 33 HA2 -0.04 -0.07 0.40 -0.51 4.01 3.78 2fa3A1 GLY 33 HA3 -0.04 0.22 0.45 -0.51 4.01 4.14 2fa3A1 LYS 34 H -0.14 0.56 -0.17 -0.55 8.42 8.11 2fa3A1 LYS 34 HA -0.02 0.08 0.56 -0.75 4.32 4.18 2fa3A1 LYS 34 HB2 -0.07 0.02 0.05 -0.04 1.87 1.83 2fa3A1 LYS 34 HB3 -0.22 0.10 0.09 -0.04 1.79 1.71 2fa3A1 LYS 34 HG2 0.08 0.01 -0.16 -0.04 1.46 1.36 2fa3A1 LYS 34 HG3 0.06 -0.03 0.06 -0.04 1.46 1.50 2fa3A1 LYS 34 HD2 -0.01 0.01 0.03 -0.04 1.69 1.68 2fa3A1 LYS 34 HD3 -0.01 -0.03 0.04 -0.04 1.68 1.64 2fa3A1 LYS 34 HE2 0.08 0.02 -0.02 -0.04 2.99 3.03 2fa3A1 LYS 34 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 2fa3A1 TYR 35 H -0.16 0.04 -0.10 -0.55 8.29 7.52 2fa3A1 TYR 35 HA -0.04 0.26 1.01 -0.75 4.56 5.03 2fa3A1 TYR 35 HB2 -0.03 -0.02 0.00 -0.04 3.06 2.98 2fa3A1 TYR 35 HB3 -0.04 0.11 -0.00 -0.04 2.98 3.01 2fa3A1 TYR 35 HD2 -0.04 0.07 -0.20 -0.04 7.15 6.93 2fa3A1 TYR 35 HE2 -0.02 0.03 -0.23 -0.04 6.85 6.60 2fa3A1 THR 36 H 0.03 -0.06 -0.05 -0.55 8.28 7.65 2fa3A1 THR 36 HA 0.04 0.50 0.33 -0.75 4.39 4.50 2fa3A1 THR 36 HB 0.01 0.09 0.02 -0.04 4.32 4.40 2fa3A1 THR 36 HG23 0.02 0.03 0.09 -0.04 1.22 1.32 2fa3A1 ILE 37 H 0.01 0.30 -0.21 -0.55 8.25 7.80 2fa3A1 ILE 37 HA 0.00 0.22 0.80 -0.75 4.18 4.45 2fa3A1 ILE 37 HB -0.01 0.15 0.14 -0.04 1.89 2.13 2fa3A1 ILE 37 HG12 -0.01 -0.14 -0.05 -0.04 1.49 1.25 2fa3A1 ILE 37 HG13 -0.01 0.02 -0.02 -0.04 1.21 1.15 2fa3A1 ILE 37 HG23 -0.02 0.00 -0.10 -0.04 0.93 0.77 2fa3A1 ILE 37 HD13 -0.01 0.05 -0.14 -0.04 0.88 0.75 2fa3A1 GLY 38 H 0.01 0.32 0.08 -0.55 8.43 8.30 2fa3A1 GLY 38 HA2 0.01 0.04 0.31 -0.51 4.01 3.86 2fa3A1 GLY 38 HA3 0.02 0.09 0.35 -0.51 4.01 3.96 2fa3A1 LEU 39 H 0.06 0.12 -0.26 -0.55 8.37 7.74 2fa3A1 LEU 39 HA 0.08 0.10 0.84 -0.75 4.35 4.61 2fa3A1 LEU 39 HB2 0.04 0.19 0.17 -0.04 1.64 2.01 2fa3A1 LEU 39 HB3 0.00 -0.07 0.02 -0.04 1.64 1.55 2fa3A1 LEU 39 HG 0.01 0.10 0.03 -0.04 1.64 1.74 2fa3A1 LEU 39 HD13 -0.22 -0.00 -0.06 -0.04 0.93 0.61 2fa3A1 LEU 39 HD23 -0.33 0.01 -0.01 -0.04 0.89 0.51 2fa3A1 GLY 40 H 0.05 0.03 -0.56 -0.55 8.43 7.40 2fa3A1 GLY 40 HA2 0.02 0.22 0.17 -0.51 4.01 3.91 2fa3A1 GLY 40 HA3 0.03 -0.04 0.51 -0.51 4.01 4.01 2fa3A1 GLN 41 H 0.05 0.37 0.03 -0.55 8.47 8.37 2fa3A1 GLN 41 HA 0.01 0.19 0.69 -0.75 4.36 4.49 2fa3A1 GLN 41 HB2 0.01 -0.07 -0.06 -0.04 2.15 2.00 2fa3A1 GLN 41 HB3 -0.01 0.11 -0.10 -0.04 2.02 1.97 2fa3A1 GLN 41 HG2 0.06 -0.13 -0.25 -0.04 2.40 2.04 2fa3A1 GLN 41 HG3 0.01 0.11 -0.03 -0.04 2.39 2.45 2fa3A1 GLN 41 HE21 -0.01 0.49 0.19 -0.04 6.97 7.59 2fa3A1 GLN 41 HE22 -0.02 0.07 0.05 -0.04 7.69 7.75 2fa3A1 ASP 42 H -0.02 0.68 0.39 -0.55 8.40 8.91 2fa3A1 ASP 42 HA 0.00 0.04 1.02 -0.75 4.63 4.94 2fa3A1 ASP 42 HB2 -0.03 0.20 0.14 -0.04 2.71 2.97 2fa3A1 ASP 42 HB3 -0.02 -0.09 0.07 -0.04 2.70 2.62 2fa3A1 CYS 43 H -0.05 0.52 0.32 -0.55 8.50 8.75 2fa3A1 CYS 43 HA -0.05 0.04 0.87 -0.75 4.58 4.69 2fa3A1 CYS 43 HB2 -0.04 -0.10 -0.28 -0.04 2.97 2.50 2fa3A1 CYS 43 HB3 -0.08 0.19 0.08 -0.04 2.97 3.12 2fa3A1 LEU 44 H -0.07 0.30 0.20 -0.55 8.37 8.25 2fa3A1 LEU 44 HA -0.06 0.36 0.81 -0.75 4.35 4.71 2fa3A1 LEU 44 HB2 -0.08 -0.05 -0.20 -0.04 1.64 1.27 2fa3A1 LEU 44 HB3 -0.11 -0.16 0.11 -0.04 1.64 1.45 2fa3A1 LEU 44 HG 0.01 0.39 -0.08 -0.04 1.64 1.92 2fa3A1 LEU 44 HD13 -0.11 -0.03 -0.10 -0.04 0.93 0.65 2fa3A1 LEU 44 HD23 0.21 0.01 -0.43 -0.04 0.89 0.63 2fa3A1 ALA 45 H -0.07 0.77 0.37 -0.55 8.40 8.93 2fa3A1 ALA 45 HA -0.26 0.20 0.80 -0.75 4.34 4.32 2fa3A1 ALA 45 HB3 -0.10 0.01 0.10 -0.04 1.41 1.38 2fa3A1 PHE 46 H -0.62 0.69 0.29 -0.55 8.34 8.15 2fa3A1 PHE 46 HA 0.06 0.12 0.68 -0.75 4.62 4.72 2fa3A1 PHE 46 HB2 0.10 0.02 -0.08 -0.04 3.15 3.14 2fa3A1 PHE 46 HB3 0.17 0.06 -0.20 -0.04 3.06 3.06 2fa3A1 PHE 46 HD2 0.04 0.06 -0.44 -0.04 7.28 6.90 2fa3A1 PHE 46 HE2 -0.27 -0.07 -0.26 -0.04 7.38 6.74 2fa3A1 PHE 46 HZ -0.54 -0.05 -0.22 -0.04 7.32 6.47 2fa3A1 CYS 47 H 0.20 0.14 0.04 -0.55 8.50 8.33 2fa3A1 CYS 47 HA 0.14 -0.01 0.60 -0.75 4.58 4.55 2fa3A1 CYS 47 HB2 0.13 -0.02 0.08 -0.04 2.97 3.12 2fa3A1 CYS 47 HB3 0.14 0.35 -0.09 -0.04 2.97 3.33 2fa3A1 THR 48 H 0.14 0.09 0.10 -0.55 8.28 8.07 2fa3A1 THR 48 HA 0.19 0.25 0.84 -0.75 4.39 4.91 2fa3A1 THR 48 HB 0.16 -0.14 0.21 -0.04 4.32 4.50 2fa3A1 THR 48 HG23 0.19 0.05 -0.00 -0.04 1.22 1.41 2fa3A1 GLU 49 H 0.13 0.18 0.11 -0.55 8.60 8.47 2fa3A1 GLU 49 HA 0.13 0.13 0.19 -0.75 4.29 3.99 2fa3A1 GLU 49 HB2 0.09 0.00 0.09 -0.04 2.09 2.23 2fa3A1 GLU 49 HB3 0.12 0.02 0.01 -0.04 1.99 2.10 2fa3A1 GLU 49 HG2 0.20 0.03 -0.02 -0.04 2.34 2.50 2fa3A1 GLU 49 HG3 0.07 0.05 -0.04 -0.04 2.34 2.38 2fa3A1 LEU 50 H 0.14 -0.04 -0.43 -0.55 8.37 7.49 2fa3A1 LEU 50 HA 0.20 0.26 0.42 -0.75 4.35 4.47 2fa3A1 LEU 50 HB2 0.13 -0.05 -0.04 -0.04 1.64 1.63 2fa3A1 LEU 50 HB3 0.18 0.02 -0.05 -0.04 1.64 1.76 2fa3A1 LEU 50 HG 0.11 -0.01 -0.13 -0.04 1.64 1.57 2fa3A1 LEU 50 HD13 -0.02 -0.01 -0.12 -0.04 0.93 0.73 2fa3A1 LEU 50 HD23 0.25 0.05 -0.10 -0.04 0.89 1.04 2fa3A1 GLU 51 H 0.16 0.47 -0.43 -0.55 8.60 8.26 2fa3A1 GLU 51 HA 0.21 0.11 0.95 -0.75 4.29 4.81 2fa3A1 GLU 51 HB2 0.16 -0.06 0.02 -0.04 2.09 2.17 2fa3A1 GLU 51 HB3 0.18 -0.03 -0.03 -0.04 1.99 2.07 2fa3A1 GLU 51 HG2 0.20 0.14 -0.08 -0.04 2.34 2.56 2fa3A1 GLU 51 HG3 0.18 -0.09 -0.41 -0.04 2.34 1.98 2fa3A1 ASP 52 H 0.13 0.19 0.18 -0.55 8.40 8.36 2fa3A1 ASP 52 HA 0.10 0.20 0.38 -0.75 4.63 4.56 2fa3A1 ASP 52 HB2 0.08 -0.03 0.13 -0.04 2.71 2.84 2fa3A1 ASP 52 HB3 0.13 0.34 -0.15 -0.04 2.70 2.98 2fa3A1 VAL 53 H 0.02 0.27 0.08 -0.55 8.24 8.05 2fa3A1 VAL 53 HA -0.01 0.09 0.18 -0.75 4.13 3.65 2fa3A1 VAL 53 HB -0.03 0.02 -0.02 -0.04 2.12 2.05 2fa3A1 VAL 53 HG13 0.04 0.02 -0.09 -0.04 0.97 0.90 2fa3A1 VAL 53 HG23 -0.07 0.04 -0.06 -0.04 0.95 0.82 2fa3A1 ILE 54 H -0.16 0.03 -0.48 -0.55 8.25 7.09 2fa3A1 ILE 54 HA -0.52 0.18 0.59 -0.75 4.18 3.68 2fa3A1 ILE 54 HB -0.46 -0.01 0.00 -0.04 1.89 1.38 2fa3A1 ILE 54 HG12 -0.54 0.03 -0.08 -0.04 1.49 0.86 2fa3A1 ILE 54 HG13 -0.38 -0.11 -0.11 -0.04 1.21 0.57 2fa3A1 ILE 54 HG23 -1.01 0.03 -0.18 -0.04 0.93 -0.27 2fa3A1 ILE 54 HD13 -1.32 0.03 -0.05 -0.04 0.88 -0.51 2fa3A1 SER 55 H -0.19 0.04 -0.09 -0.55 8.46 7.67 2fa3A1 SER 55 HA -0.05 0.09 0.31 -0.75 4.49 4.08 2fa3A1 SER 55 HB2 0.22 0.38 -0.17 -0.04 3.95 4.34 2fa3A1 SER 55 HB3 0.29 -0.05 -0.05 -0.04 3.93 4.09 2fa3A1 MET 56 H -0.05 0.70 -0.12 -0.55 8.47 8.46 2fa3A1 MET 56 HA -0.23 0.10 0.38 -0.75 4.52 4.02 2fa3A1 MET 56 HB2 0.04 -0.02 -0.07 -0.04 2.15 2.05 2fa3A1 MET 56 HB3 0.17 -0.03 -0.09 -0.04 2.03 2.03 2fa3A1 MET 56 HG2 0.37 0.04 -0.12 -0.04 2.63 2.87 2fa3A1 MET 56 HG3 0.14 0.02 -0.11 -0.04 2.56 2.57 2fa3A1 MET 56 HE3 0.09 0.00 -0.28 -0.04 2.10 1.87 2fa3A1 SER 57 H -0.21 0.29 -0.47 -0.55 8.46 7.52 2fa3A1 SER 57 HA -0.06 -0.04 0.21 -0.75 4.49 3.85 2fa3A1 SER 57 HB2 -0.42 0.19 0.20 -0.04 3.95 3.88 2fa3A1 SER 57 HB3 -0.20 -0.05 -0.07 -0.04 3.93 3.57 2fa3A1 PHE 58 H -0.34 0.44 -0.26 -0.55 8.34 7.63 2fa3A1 PHE 58 HA -0.26 0.02 0.35 -0.75 4.62 3.98 2fa3A1 PHE 58 HB2 -0.49 0.10 0.10 -0.04 3.15 2.82 2fa3A1 PHE 58 HB3 -1.21 0.01 -0.07 -0.04 3.06 1.75 2fa3A1 PHE 58 HD2 -0.37 -0.02 -0.08 -0.04 7.28 6.76 2fa3A1 PHE 58 HE2 -0.37 -0.03 -0.12 -0.04 7.38 6.82 2fa3A1 PHE 58 HZ -0.09 0.09 -0.12 -0.04 7.32 7.16 2fa3A1 ASN 59 H -0.05 0.49 -0.12 -0.55 8.53 8.31 2fa3A1 ASN 59 HA 0.09 0.05 0.50 -0.75 4.76 4.64 2fa3A1 ASN 59 HB2 -0.55 0.15 0.16 -0.04 2.88 2.60 2fa3A1 ASN 59 HB3 -0.42 0.01 0.01 -0.04 2.79 2.34 2fa3A1 ASN 59 HD21 -0.26 0.06 -0.03 -0.04 7.03 6.76 2fa3A1 ASN 59 HD22 -1.32 -0.08 -0.05 -0.04 7.74 6.25 2fa3A1 ALA 60 H -0.01 0.39 -0.27 -0.55 8.40 7.97 2fa3A1 ALA 60 HA 0.10 0.09 0.10 -0.75 4.34 3.88 2fa3A1 ALA 60 HB3 0.09 0.00 -0.15 -0.04 1.41 1.31 2fa3A1 VAL 61 H 0.04 0.55 -0.06 -0.55 8.24 8.22 2fa3A1 VAL 61 HA 0.07 -0.02 0.27 -0.75 4.13 3.69 2fa3A1 VAL 61 HB 0.06 0.04 0.09 -0.04 2.12 2.27 2fa3A1 VAL 61 HG13 0.09 -0.00 -0.18 -0.04 0.97 0.83 2fa3A1 VAL 61 HG23 0.07 0.05 -0.02 -0.04 0.95 1.01 2fa3A1 THR 62 H 0.04 0.67 -0.19 -0.55 8.28 8.25 2fa3A1 THR 62 HA 0.00 -0.01 0.29 -0.75 4.39 3.92 2fa3A1 THR 62 HB 0.14 0.09 0.05 -0.04 4.32 4.55 2fa3A1 THR 62 HG23 0.08 -0.02 0.02 -0.04 1.22 1.26 2fa3A1 SER 63 H 0.08 0.36 -0.51 -0.55 8.46 7.84 2fa3A1 SER 63 HA 0.06 0.01 0.34 -0.75 4.49 4.15 2fa3A1 SER 63 HB2 0.08 0.20 0.11 -0.04 3.95 4.31 2fa3A1 SER 63 HB3 0.10 0.05 0.11 -0.04 3.93 4.15 2fa3A1 LEU 64 H 0.12 0.65 0.01 -0.55 8.37 8.60 2fa3A1 LEU 64 HA 0.38 0.03 0.40 -0.75 4.35 4.41 2fa3A1 LEU 64 HB2 0.12 0.01 -0.04 -0.04 1.64 1.68 2fa3A1 LEU 64 HB3 0.09 0.06 -0.05 -0.04 1.64 1.70 2fa3A1 LEU 64 HG 0.07 -0.01 -0.25 -0.04 1.64 1.41 2fa3A1 LEU 64 HD13 -0.04 0.01 -0.34 -0.04 0.93 0.52 2fa3A1 LEU 64 HD23 -0.04 -0.01 -0.33 -0.04 0.89 0.48 2fa3A1 LEU 65 H 0.09 0.61 -0.24 -0.55 8.37 8.28 2fa3A1 LEU 65 HA 0.10 -0.01 0.19 -0.75 4.35 3.88 2fa3A1 LEU 65 HB2 0.03 0.12 0.09 -0.04 1.64 1.83 2fa3A1 LEU 65 HB3 0.03 0.02 -0.00 -0.04 1.64 1.64 2fa3A1 LEU 65 HG 0.05 0.07 -0.15 -0.04 1.64 1.57 2fa3A1 LEU 65 HD13 0.10 -0.01 -0.19 -0.04 0.93 0.79 2fa3A1 LEU 65 HD23 -0.10 -0.02 -0.12 -0.04 0.89 0.61 2fa3A1 GLU 66 H 0.06 0.50 -0.09 -0.55 8.60 8.52 2fa3A1 GLU 66 HA 0.04 -0.01 0.29 -0.75 4.29 3.86 2fa3A1 GLU 66 HB2 0.04 0.10 0.25 -0.04 2.09 2.43 2fa3A1 GLU 66 HB3 0.02 -0.05 0.03 -0.04 1.99 1.94 2fa3A1 GLU 66 HG2 0.02 -0.08 0.05 -0.04 2.34 2.29 2fa3A1 GLU 66 HG3 0.02 0.08 0.14 -0.04 2.34 2.55 2fa3A1 LYS 67 H 0.04 0.54 -0.06 -0.55 8.42 8.39 2fa3A1 LYS 67 HA -0.05 -0.01 0.22 -0.75 4.32 3.73 2fa3A1 LYS 67 HB2 -0.11 0.13 0.10 -0.04 1.87 1.96 2fa3A1 LYS 67 HB3 -0.18 -0.07 0.11 -0.04 1.79 1.61 2fa3A1 LYS 67 HG2 -0.03 -0.09 0.03 -0.04 1.46 1.34 2fa3A1 LYS 67 HG3 0.00 0.12 0.17 -0.04 1.46 1.71 2fa3A1 LYS 67 HD2 -0.03 0.06 0.02 -0.04 1.69 1.70 2fa3A1 LYS 67 HD3 -0.05 -0.04 0.05 -0.04 1.68 1.60 2fa3A1 LYS 67 HE2 -0.00 -0.06 0.02 -0.04 2.99 2.90 2fa3A1 LYS 67 HE3 0.02 -0.01 0.04 -0.04 2.99 3.00 2fa3A1 TYR 68 H 0.19 0.48 -0.39 -0.55 8.29 8.02 2fa3A1 TYR 68 HA 0.02 0.11 0.93 -0.75 4.56 4.87 2fa3A1 TYR 68 HB2 0.09 0.30 0.05 -0.04 3.06 3.45 2fa3A1 TYR 68 HB3 0.16 -0.08 0.11 -0.04 2.98 3.13 2fa3A1 TYR 68 HD2 0.11 0.10 0.06 -0.04 7.15 7.37 2fa3A1 TYR 68 HE2 0.11 0.05 -0.05 -0.04 6.85 6.92 2fa3A1 LYS 69 H 0.08 0.56 -0.17 -0.55 8.42 8.34 2fa3A1 LYS 69 HA 0.05 0.06 0.33 -0.75 4.32 4.01 2fa3A1 LYS 69 HB2 0.02 0.06 -0.52 -0.04 1.87 1.39 2fa3A1 LYS 69 HB3 0.03 -0.09 0.17 -0.04 1.79 1.86 2fa3A1 LYS 69 HG2 0.00 -0.09 -0.02 -0.04 1.46 1.32 2fa3A1 LYS 69 HG3 0.01 -0.02 0.04 -0.04 1.46 1.45 2fa3A1 LYS 69 HD2 -0.00 0.13 -0.00 -0.04 1.69 1.78 2fa3A1 LYS 69 HD3 -0.01 0.03 -0.24 -0.04 1.68 1.42 2fa3A1 LYS 69 HE2 -0.03 -0.05 -0.03 -0.04 2.99 2.85 2fa3A1 LYS 69 HE3 -0.01 -0.07 -0.01 -0.04 2.99 2.86 2fa3A1 ILE 70 H 0.14 0.25 -0.39 -0.55 8.25 7.71 2fa3A1 ILE 70 HA 0.15 0.05 0.65 -0.75 4.18 4.27 2fa3A1 ILE 70 HB 0.10 -0.02 -0.02 -0.04 1.89 1.91 2fa3A1 ILE 70 HG12 0.17 0.04 -0.14 -0.04 1.49 1.51 2fa3A1 ILE 70 HG13 -0.09 -0.07 -0.11 -0.04 1.21 0.90 2fa3A1 ILE 70 HG23 0.12 -0.04 -0.34 -0.04 0.93 0.63 2fa3A1 ILE 70 HD13 0.25 0.01 -0.16 -0.04 0.88 0.94 2fa3A1 ASP 71 H 0.15 0.13 0.15 -0.55 8.40 8.28 2fa3A1 ASP 71 HA 0.07 0.27 0.81 -0.75 4.63 5.03 2fa3A1 ASP 71 HB2 0.06 0.03 0.06 -0.04 2.71 2.82 2fa3A1 ASP 71 HB3 0.08 0.07 0.06 -0.04 2.70 2.87 2fa3A1 PRO 72 HA 0.22 0.09 0.07 -0.51 4.44 4.30 2fa3A1 PRO 72 HB2 0.05 0.02 -0.01 -0.04 2.28 2.29 2fa3A1 PRO 72 HB3 -0.22 0.06 0.05 -0.04 2.02 1.87 2fa3A1 PRO 72 HG2 -0.05 0.04 0.06 -0.04 2.03 2.03 2fa3A1 PRO 72 HG3 -0.05 0.09 0.06 -0.04 2.03 2.09 2fa3A1 PRO 72 HD2 0.04 0.07 0.13 -0.04 3.68 3.89 2fa3A1 PRO 72 HD3 0.04 0.17 0.23 -0.04 3.65 4.05 2fa3A1 LYS 73 H 0.11 0.09 -0.30 -0.55 8.42 7.76 2fa3A1 LYS 73 HA 0.13 0.13 0.50 -0.75 4.32 4.33 2fa3A1 LYS 73 HB2 0.07 -0.01 -0.02 -0.04 1.87 1.86 2fa3A1 LYS 73 HB3 0.06 0.03 0.09 -0.04 1.79 1.93 2fa3A1 LYS 73 HG2 0.08 0.01 -0.04 -0.04 1.46 1.46 2fa3A1 LYS 73 HG3 0.06 -0.06 0.01 -0.04 1.46 1.43 2fa3A1 LYS 73 HD2 0.03 -0.04 0.00 -0.04 1.69 1.65 2fa3A1 LYS 73 HD3 0.04 0.05 0.00 -0.04 1.68 1.73 2fa3A1 LYS 73 HE2 0.03 0.01 0.03 -0.04 2.99 3.02 2fa3A1 LYS 73 HE3 0.03 0.01 0.06 -0.04 2.99 3.06 2fa3A1 GLN 74 H 0.18 0.42 -0.31 -0.55 8.47 8.22 2fa3A1 GLN 74 HA 0.09 0.12 0.37 -0.75 4.36 4.19 2fa3A1 GLN 74 HB2 0.28 0.29 0.13 -0.04 2.15 2.81 2fa3A1 GLN 74 HB3 0.30 -0.07 0.12 -0.04 2.02 2.33 2fa3A1 GLN 74 HG2 0.11 -0.09 -0.08 -0.04 2.40 2.30 2fa3A1 GLN 74 HG3 0.17 -0.02 0.04 -0.04 2.39 2.54 2fa3A1 GLN 74 HE21 -0.03 0.02 -0.05 -0.04 6.97 6.87 2fa3A1 GLN 74 HE22 0.03 -0.05 -0.15 -0.04 7.69 7.48 2fa3A1 ILE 75 H 0.21 0.22 -0.36 -0.55 8.25 7.77 2fa3A1 ILE 75 HA 0.20 0.22 0.78 -0.75 4.18 4.63 2fa3A1 ILE 75 HB 0.09 0.10 0.02 -0.04 1.89 2.07 2fa3A1 ILE 75 HG12 0.30 -0.04 -0.15 -0.04 1.49 1.56 2fa3A1 ILE 75 HG13 0.31 -0.04 -0.15 -0.04 1.21 1.29 2fa3A1 ILE 75 HG23 -0.09 -0.02 -0.27 -0.04 0.93 0.50 2fa3A1 ILE 75 HD13 0.23 0.01 -0.32 -0.04 0.88 0.76 2fa3A1 GLY 76 H 0.14 0.58 0.24 -0.55 8.43 8.84 2fa3A1 GLY 76 HA2 -0.01 0.27 0.70 -0.51 4.01 4.45 2fa3A1 GLY 76 HA3 0.23 -0.05 0.19 -0.51 4.01 3.87 2fa3A1 ARG 77 H -0.27 0.25 0.22 -0.55 8.46 8.11 2fa3A1 ARG 77 HA -0.55 0.18 0.51 -0.75 4.34 3.73 2fa3A1 ARG 77 HB2 -2.28 0.04 -0.04 -0.04 1.90 -0.42 2fa3A1 ARG 77 HB3 -1.21 -0.06 0.07 -0.04 1.80 0.56 2fa3A1 ARG 77 HG2 -0.43 -0.05 -0.36 -0.04 1.67 0.79 2fa3A1 ARG 77 HG3 -0.57 0.05 -0.26 -0.04 1.67 0.85 2fa3A1 ARG 77 HD2 -0.69 0.02 -0.09 -0.04 3.22 2.42 2fa3A1 ARG 77 HD3 -0.29 -0.06 -0.24 -0.04 3.22 2.59 2fa3A1 LEU 78 H -0.30 0.97 0.13 -0.55 8.37 8.62 2fa3A1 LEU 78 HA -0.16 0.35 1.06 -0.75 4.35 4.85 2fa3A1 LEU 78 HB2 -0.23 0.01 -0.21 -0.04 1.64 1.17 2fa3A1 LEU 78 HB3 -0.28 0.06 -0.11 -0.04 1.64 1.27 2fa3A1 LEU 78 HG -0.12 -0.07 -0.29 -0.04 1.64 1.13 2fa3A1 LEU 78 HD13 -0.04 -0.02 -0.13 -0.04 0.93 0.70 2fa3A1 LEU 78 HD23 -0.13 -0.01 -0.18 -0.04 0.89 0.53 2fa3A1 GLU 79 H -0.12 0.58 0.36 -0.55 8.60 8.88 2fa3A1 GLU 79 HA -0.11 0.25 0.90 -0.75 4.29 4.58 2fa3A1 GLU 79 HB2 -0.12 -0.02 -0.02 -0.04 2.09 1.88 2fa3A1 GLU 79 HB3 -0.10 -0.03 -0.03 -0.04 1.99 1.79 2fa3A1 GLU 79 HG2 -0.13 -0.04 0.02 -0.04 2.34 2.14 2fa3A1 GLU 79 HG3 -0.19 0.02 -0.41 -0.04 2.34 1.72 2fa3A1 VAL 80 H -0.07 0.44 0.29 -0.55 8.24 8.36 2fa3A1 VAL 80 HA -0.06 0.21 1.00 -0.75 4.13 4.53 2fa3A1 VAL 80 HB -0.04 -0.14 0.06 -0.04 2.12 1.97 2fa3A1 VAL 80 HG13 -0.04 -0.02 -0.19 -0.04 0.97 0.69 2fa3A1 VAL 80 HG23 -0.05 0.02 -0.27 -0.04 0.95 0.61 2fa3A1 GLY 81 H -0.05 0.92 0.49 -0.55 8.43 9.25 2fa3A1 GLY 81 HA2 -0.03 0.23 0.99 -0.51 4.01 4.69 2fa3A1 GLY 81 HA3 -0.04 -0.08 -0.01 -0.51 4.01 3.37 2fa3A1 SER 82 H 0.01 0.51 0.32 -0.55 8.46 8.75 2fa3A1 SER 82 HA 0.06 0.06 0.56 -0.75 4.49 4.42 2fa3A1 SER 82 HB2 0.02 0.19 0.19 -0.04 3.95 4.31 2fa3A1 SER 82 HB3 0.01 -0.06 -0.12 -0.04 3.93 3.73 2fa3A1 GLU 83 H 0.12 0.11 0.26 -0.55 8.60 8.54 2fa3A1 GLU 83 HA 0.05 0.20 0.70 -0.75 4.29 4.49 2fa3A1 GLU 83 HB2 0.05 -0.01 0.24 -0.04 2.09 2.33 2fa3A1 GLU 83 HB3 0.02 0.16 0.07 -0.04 1.99 2.19 2fa3A1 GLU 83 HG2 0.11 -0.07 0.05 -0.04 2.34 2.39 2fa3A1 GLU 83 HG3 0.19 0.06 -0.16 -0.04 2.34 2.39 2fa3A1 THR 84 H 0.09 0.04 0.13 -0.55 8.28 7.99 2fa3A1 THR 84 HA 0.10 0.26 0.76 -0.75 4.39 4.75 2fa3A1 THR 84 HB 0.07 -0.04 0.24 -0.04 4.32 4.55 2fa3A1 THR 84 HG23 0.07 0.03 -0.03 -0.04 1.22 1.25 2fa3A1 VAL 85 H 0.11 0.32 0.05 -0.55 8.24 8.18 2fa3A1 VAL 85 HA 0.05 0.07 0.76 -0.75 4.13 4.25 2fa3A1 VAL 85 HB 0.04 0.08 -0.05 -0.04 2.12 2.14 2fa3A1 VAL 85 HG13 0.06 0.01 -0.14 -0.04 0.97 0.86 2fa3A1 VAL 85 HG23 0.05 0.01 -0.27 -0.04 0.95 0.70 2fa3A1 ILE 86 H 0.01 0.06 0.19 -0.55 8.25 7.96 2fa3A1 ILE 86 HA -0.01 0.27 0.92 -0.75 4.18 4.59 2fa3A1 ILE 86 HB -0.01 0.06 0.11 -0.04 1.89 2.01 2fa3A1 ILE 86 HG12 -0.16 -0.08 -0.00 -0.04 1.49 1.21 2fa3A1 ILE 86 HG13 -0.00 0.08 -0.23 -0.04 1.21 1.02 2fa3A1 ILE 86 HG23 0.01 -0.00 -0.07 -0.04 0.93 0.83 2fa3A1 ILE 86 HD13 0.00 0.01 -0.08 -0.04 0.88 0.77 2fa3A1 ASP 87 H 0.01 0.07 0.15 -0.55 8.40 8.09 2fa3A1 ASP 87 HA -0.05 0.23 0.77 -0.75 4.63 4.83 2fa3A1 ASP 87 HB2 0.09 0.06 -0.08 -0.04 2.71 2.75 2fa3A1 ASP 87 HB3 0.09 0.22 0.14 -0.04 2.70 3.10 2fa3A1 LYS 88 H -0.04 0.21 0.10 -0.55 8.42 8.12 2fa3A1 LYS 88 HA -0.00 0.17 0.53 -0.75 4.32 4.26 2fa3A1 LYS 88 HB2 -0.03 -0.00 0.07 -0.04 1.87 1.87 2fa3A1 LYS 88 HB3 -0.01 0.02 0.11 -0.04 1.79 1.87 2fa3A1 LYS 88 HG2 -0.00 0.03 -0.06 -0.04 1.46 1.39 2fa3A1 LYS 88 HG3 -0.03 0.00 -0.12 -0.04 1.46 1.27 2fa3A1 LYS 88 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.63 2fa3A1 LYS 88 HD3 -0.01 0.06 -0.03 -0.04 1.68 1.66 2fa3A1 LYS 88 HE2 -0.06 0.01 -0.01 -0.04 2.99 2.90 2fa3A1 LYS 88 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 2fa3A1 SER 89 H -0.01 -0.15 -0.25 -0.55 8.46 7.51 2fa3A1 SER 89 HA -0.01 0.24 0.84 -0.75 4.49 4.81 2fa3A1 SER 89 HB2 -0.02 0.08 -0.09 -0.04 3.95 3.89 2fa3A1 SER 89 HB3 -0.02 -0.06 -0.05 -0.04 3.93 3.77 2fa3A1 LYS 90 H 0.01 -0.07 -0.00 -0.55 8.42 7.80 2fa3A1 LYS 90 HA -0.01 0.14 0.71 -0.75 4.32 4.41 2fa3A1 LYS 90 HB2 -0.02 0.02 0.06 -0.04 1.87 1.89 2fa3A1 LYS 90 HB3 0.07 -0.03 0.12 -0.04 1.79 1.91 2fa3A1 LYS 90 HG2 -0.08 0.06 -0.17 -0.04 1.46 1.23 2fa3A1 LYS 90 HG3 -0.11 0.02 0.02 -0.04 1.46 1.36 2fa3A1 LYS 90 HD2 -0.19 0.03 -0.02 -0.04 1.69 1.46 2fa3A1 LYS 90 HD3 -0.19 -0.01 -0.03 -0.04 1.68 1.41 2fa3A1 LYS 90 HE2 -0.84 0.01 -0.05 -0.04 2.99 2.06 2fa3A1 LYS 90 HE3 -1.38 -0.04 -0.11 -0.04 2.99 1.42 2fa3A1 SER 91 H 0.02 0.19 0.16 -0.55 8.46 8.28 2fa3A1 SER 91 HA 0.05 0.14 0.31 -0.75 4.49 4.25 2fa3A1 SER 91 HB2 0.01 -0.11 0.11 -0.04 3.95 3.92 2fa3A1 SER 91 HB3 0.01 0.16 0.11 -0.04 3.93 4.16 2fa3A1 ILE 92 H 0.04 0.19 0.14 -0.55 8.25 8.06 2fa3A1 ILE 92 HA 0.11 0.09 0.43 -0.75 4.18 4.06 2fa3A1 ILE 92 HB -0.04 0.01 0.01 -0.04 1.89 1.83 2fa3A1 ILE 92 HG12 -0.14 -0.01 0.01 -0.04 1.49 1.31 2fa3A1 ILE 92 HG13 -0.02 -0.03 0.11 -0.04 1.21 1.22 2fa3A1 ILE 92 HG23 -0.17 0.01 -0.12 -0.04 0.93 0.61 2fa3A1 ILE 92 HD13 -0.05 0.04 -0.03 -0.04 0.88 0.80 2fa3A1 LYS 93 H 0.02 0.04 -0.25 -0.55 8.42 7.67 2fa3A1 LYS 93 HA 0.00 0.09 0.26 -0.75 4.32 3.91 2fa3A1 LYS 93 HB2 -0.03 -0.08 -0.11 -0.04 1.87 1.60 2fa3A1 LYS 93 HB3 -0.02 -0.07 -0.05 -0.04 1.79 1.61 2fa3A1 LYS 93 HG2 -0.06 -0.06 -0.11 -0.04 1.46 1.19 2fa3A1 LYS 93 HG3 -0.08 0.27 -0.14 -0.04 1.46 1.47 2fa3A1 LYS 93 HD2 -0.06 0.00 -0.06 -0.04 1.69 1.52 2fa3A1 LYS 93 HD3 -0.04 -0.15 -0.56 -0.04 1.68 0.89 2fa3A1 LYS 93 HE2 -0.11 -0.01 -0.05 -0.04 2.99 2.78 2fa3A1 LYS 93 HE3 -0.14 -0.13 -0.10 -0.04 2.99 2.58 2fa3A1 THR 94 H 0.05 0.20 -0.38 -0.55 8.28 7.61 2fa3A1 THR 94 HA -0.01 0.18 0.47 -0.75 4.39 4.28 2fa3A1 THR 94 HB -0.11 0.03 0.02 -0.04 4.32 4.21 2fa3A1 THR 94 HG23 -0.04 -0.01 0.03 -0.04 1.22 1.16 2fa3A1 PHE 95 H 0.28 0.25 -0.21 -0.55 8.34 8.10 2fa3A1 PHE 95 HA 0.05 0.07 0.42 -0.75 4.62 4.40 2fa3A1 PHE 95 HB2 -0.13 0.16 0.12 -0.04 3.15 3.26 2fa3A1 PHE 95 HB3 -0.09 -0.04 -0.05 -0.04 3.06 2.84 2fa3A1 PHE 95 HD2 0.00 0.06 -0.01 -0.04 7.28 7.29 2fa3A1 PHE 95 HE2 0.01 0.02 -0.09 -0.04 7.38 7.29 2fa3A1 PHE 95 HZ -0.01 0.03 -0.03 -0.04 7.32 7.27 2fa3A1 LEU 96 H 0.14 0.36 -0.33 -0.55 8.37 7.99 2fa3A1 LEU 96 HA 0.47 0.00 0.34 -0.75 4.35 4.40 2fa3A1 LEU 96 HB2 0.08 0.14 0.03 -0.04 1.64 1.85 2fa3A1 LEU 96 HB3 0.21 0.04 -0.10 -0.04 1.64 1.75 2fa3A1 LEU 96 HG 0.06 0.02 -0.12 -0.04 1.64 1.56 2fa3A1 LEU 96 HD13 -0.27 0.02 -0.13 -0.04 0.93 0.51 2fa3A1 LEU 96 HD23 -0.02 -0.02 -0.20 -0.04 0.89 0.61 2fa3A1 MET 97 H 0.13 0.29 -0.60 -0.55 8.47 7.75 2fa3A1 MET 97 HA 0.26 0.06 0.31 -0.75 4.52 4.39 2fa3A1 MET 97 HB2 0.04 0.33 0.13 -0.04 2.15 2.60 2fa3A1 MET 97 HB3 0.05 -0.06 -0.01 -0.04 2.03 1.97 2fa3A1 MET 97 HG2 -0.01 0.11 0.05 -0.04 2.63 2.74 2fa3A1 MET 97 HG3 -0.02 -0.03 0.02 -0.04 2.56 2.49 2fa3A1 MET 97 HE3 -0.05 0.03 0.02 -0.04 2.10 2.05 2fa3A1 GLN 98 H 0.14 0.41 -0.46 -0.55 8.47 8.02 2fa3A1 GLN 98 HA 0.02 0.01 0.47 -0.75 4.36 4.11 2fa3A1 GLN 98 HB2 -0.07 0.03 0.09 -0.04 2.15 2.16 2fa3A1 GLN 98 HB3 -0.07 -0.05 0.03 -0.04 2.02 1.89 2fa3A1 GLN 98 HG2 0.04 -0.05 0.06 -0.04 2.40 2.41 2fa3A1 GLN 98 HG3 0.14 0.26 0.18 -0.04 2.39 2.93 2fa3A1 GLN 98 HE21 0.32 -0.05 0.02 -0.04 6.97 7.22 2fa3A1 GLN 98 HE22 0.33 0.00 0.08 -0.04 7.69 8.06 2fa3A1 LEU 99 H -0.00 0.32 -0.24 -0.55 8.37 7.90 2fa3A1 LEU 99 HA -0.20 0.00 0.33 -0.75 4.35 3.72 2fa3A1 LEU 99 HB2 -0.13 0.26 0.08 -0.04 1.64 1.81 2fa3A1 LEU 99 HB3 -0.50 -0.02 0.00 -0.04 1.64 1.08 2fa3A1 LEU 99 HG -0.27 -0.00 0.01 -0.04 1.64 1.34 2fa3A1 LEU 99 HD13 -0.73 -0.02 -0.04 -0.04 0.93 0.10 2fa3A1 LEU 99 HD23 0.08 -0.01 0.01 -0.04 0.89 0.93 2fa3A1 PHE 100 H 0.22 0.46 -0.41 -0.55 8.34 8.06 2fa3A1 PHE 100 HA 0.00 0.15 0.91 -0.75 4.62 4.93 2fa3A1 PHE 100 HB2 -0.00 0.05 0.06 -0.04 3.15 3.22 2fa3A1 PHE 100 HB3 0.00 0.11 0.14 -0.04 3.06 3.27 2fa3A1 PHE 100 HD2 0.01 0.06 -0.06 -0.04 7.28 7.26 2fa3A1 PHE 100 HE2 0.03 -0.03 -0.09 -0.04 7.38 7.25 2fa3A1 PHE 100 HZ 0.02 -0.05 -0.14 -0.04 7.32 7.11 2fa3A1 GLU 101 H 0.05 0.49 -0.11 -0.55 8.60 8.49 2fa3A1 GLU 101 HA 0.06 0.06 0.30 -0.75 4.29 3.95 2fa3A1 GLU 101 HB2 0.02 0.15 0.14 -0.04 2.09 2.37 2fa3A1 GLU 101 HB3 0.02 -0.06 0.07 -0.04 1.99 1.98 2fa3A1 GLU 101 HG2 0.03 -0.06 -0.05 -0.04 2.34 2.22 2fa3A1 GLU 101 HG3 0.07 0.12 -0.07 -0.04 2.34 2.41 2fa3A1 LYS 102 H -0.01 0.18 -0.39 -0.55 8.42 7.64 2fa3A1 LYS 102 HA -0.00 0.09 0.39 -0.75 4.32 4.05 2fa3A1 LYS 102 HB2 -0.03 0.04 -0.10 -0.04 1.87 1.74 2fa3A1 LYS 102 HB3 -0.02 -0.02 0.04 -0.04 1.79 1.75 2fa3A1 LYS 102 HG2 -0.07 0.06 -0.13 -0.04 1.46 1.28 2fa3A1 LYS 102 HG3 -0.07 0.01 -0.01 -0.04 1.46 1.35 2fa3A1 LYS 102 HD2 -0.03 -0.04 -0.04 -0.04 1.69 1.54 2fa3A1 LYS 102 HD3 -0.02 -0.08 -0.03 -0.04 1.68 1.50 2fa3A1 LYS 102 HE2 -0.05 -0.09 -0.08 -0.04 2.99 2.73 2fa3A1 LYS 102 HE3 -0.10 0.25 -0.19 -0.04 2.99 2.91 2fa3A1 CYS 103 H 0.02 0.18 -0.30 -0.55 8.50 7.86 2fa3A1 CYS 103 HA 0.02 0.18 0.75 -0.75 4.58 4.77 2fa3A1 CYS 103 HB2 0.03 -0.01 0.11 -0.04 2.97 3.06 2fa3A1 CYS 103 HB3 0.01 -0.01 -0.02 -0.04 2.97 2.91 2fa3A1 GLY 104 H 0.04 0.16 -0.39 -0.55 8.43 7.69 2fa3A1 GLY 104 HA2 0.03 0.04 0.22 -0.51 4.01 3.79 2fa3A1 GLY 104 HA3 0.03 0.03 0.15 -0.51 4.01 3.70 2fa3A1 ASN 105 H 0.10 0.25 -0.25 -0.55 8.53 8.08 2fa3A1 ASN 105 HA 0.04 0.07 0.85 -0.75 4.76 4.96 2fa3A1 ASN 105 HB2 0.10 -0.01 -0.00 -0.04 2.88 2.92 2fa3A1 ASN 105 HB3 0.20 -0.02 0.09 -0.04 2.79 3.02 2fa3A1 ASN 105 HD21 -0.01 0.51 0.02 -0.04 7.03 7.51 2fa3A1 ASN 105 HD22 0.21 0.14 0.10 -0.04 7.74 8.15 2fa3A1 THR 106 H 0.01 0.16 0.08 -0.55 8.28 7.98 2fa3A1 THR 106 HA -0.02 0.26 0.86 -0.75 4.39 4.73 2fa3A1 THR 106 HB -0.01 -0.03 0.06 -0.04 4.32 4.29 2fa3A1 THR 106 HG23 0.02 -0.00 -0.26 -0.04 1.22 0.94 2fa3A1 ASP 107 H -0.02 0.05 0.02 -0.55 8.40 7.91 2fa3A1 ASP 107 HA -0.04 0.09 0.76 -0.75 4.63 4.69 2fa3A1 ASP 107 HB2 -0.01 -0.05 0.15 -0.04 2.71 2.75 2fa3A1 ASP 107 HB3 -0.01 0.07 0.25 -0.04 2.70 2.96 2fa3A1 VAL 108 H -0.09 0.36 -0.14 -0.55 8.24 7.82 2fa3A1 VAL 108 HA -0.16 0.29 0.81 -0.75 4.13 4.33 2fa3A1 VAL 108 HB -0.22 -0.05 -0.02 -0.04 2.12 1.79 2fa3A1 VAL 108 HG13 -0.35 0.00 -0.40 -0.04 0.97 0.18 2fa3A1 VAL 108 HG23 -0.21 0.01 -0.51 -0.04 0.95 0.19 2fa3A1 GLU 109 H -0.25 0.44 0.19 -0.55 8.60 8.44 2fa3A1 GLU 109 HA -0.16 0.03 0.37 -0.75 4.29 3.78 2fa3A1 GLU 109 HB2 -0.46 0.08 0.18 -0.04 2.09 1.85 2fa3A1 GLU 109 HB3 -0.26 -0.07 0.09 -0.04 1.99 1.70 2fa3A1 GLU 109 HG2 -0.08 -0.05 0.03 -0.04 2.34 2.20 2fa3A1 GLU 109 HG3 -0.08 0.04 0.02 -0.04 2.34 2.28 2fa3A1 GLY 110 H -0.14 0.02 0.11 -0.55 8.43 7.87 2fa3A1 GLY 110 HA2 -0.15 -0.10 0.28 -0.51 4.01 3.54 2fa3A1 GLY 110 HA3 -0.19 0.21 0.42 -0.51 4.01 3.94 2fa3A1 VAL 111 H -0.09 0.08 0.11 -0.55 8.24 7.79 2fa3A1 VAL 111 HA -0.06 0.17 0.72 -0.75 4.13 4.20 2fa3A1 VAL 111 HB -0.04 -0.17 0.26 -0.04 2.12 2.14 2fa3A1 VAL 111 HG13 -0.05 0.01 -0.11 -0.04 0.97 0.78 2fa3A1 VAL 111 HG23 -0.04 0.05 0.03 -0.04 0.95 0.94 2fa3A1 ASP 112 H -0.03 0.11 0.20 -0.55 8.40 8.14 2fa3A1 ASP 112 HA -0.04 0.24 0.97 -0.75 4.63 5.05 2fa3A1 ASP 112 HB2 -0.01 0.02 0.07 -0.04 2.71 2.74 2fa3A1 ASP 112 HB3 -0.01 0.11 -0.00 -0.04 2.70 2.75 2fa3A1 SER 113 H -0.04 0.60 0.42 -0.55 8.46 8.90 2fa3A1 SER 113 HA -0.02 0.16 0.96 -0.75 4.49 4.83 2fa3A1 SER 113 HB2 -0.05 0.10 0.23 -0.04 3.95 4.19 2fa3A1 SER 113 HB3 -0.03 -0.04 0.02 -0.04 3.93 3.84 2fa3A1 THR 114 H -0.00 0.24 0.13 -0.55 8.28 8.09 2fa3A1 THR 114 HA 0.01 0.18 1.23 -0.75 4.39 5.06 2fa3A1 THR 114 HB 0.01 0.02 0.10 -0.04 4.32 4.41 2fa3A1 THR 114 HG23 0.02 -0.00 -0.04 -0.04 1.22 1.15 2fa3A1 ASN 115 H 0.03 0.14 -0.08 -0.55 8.53 8.07 2fa3A1 ASN 115 HA -0.00 0.03 -0.03 -0.75 4.76 4.00 2fa3A1 ASN 115 HB2 -0.01 0.25 0.38 -0.04 2.88 3.46 2fa3A1 ASN 115 HB3 0.02 -0.06 0.04 -0.04 2.79 2.75 2fa3A1 ASN 115 HD21 -0.07 0.01 -0.05 -0.04 7.03 6.88 2fa3A1 ASN 115 HD22 -0.04 0.05 -0.01 -0.04 7.74 7.70 2fa3A1 ALA 116 H 0.00 0.15 0.05 -0.55 8.40 8.06 2fa3A1 ALA 116 HA -0.08 0.07 0.29 -0.75 4.34 3.86 2fa3A1 ALA 116 HB3 -0.21 0.04 0.03 -0.04 1.41 1.23 2fa3A1 TYR 118 HA -0.10 -0.09 0.23 -0.75 4.56 3.85 2fa3A1 TYR 118 HB2 -0.26 0.02 -0.36 -0.04 3.06 2.41 2fa3A1 TYR 118 HB3 -0.17 0.24 -0.06 -0.04 2.98 2.95 2fa3A1 TYR 118 HD2 -0.13 -0.00 -0.40 -0.04 7.15 6.57 2fa3A1 TYR 118 HE2 -0.06 0.02 -0.21 -0.04 6.85 6.56 2fa3A1 GLY 119 H 0.03 0.36 -0.39 -0.55 8.43 7.88 2fa3A1 GLY 119 HA2 -0.02 0.03 0.32 -0.51 4.01 3.83 2fa3A1 GLY 119 HA3 -0.01 0.12 0.30 -0.51 4.01 3.91 2fa3A1 GLY 120 H -0.03 0.15 -0.26 -0.55 8.43 7.74 2fa3A1 GLY 120 HA2 -0.09 0.10 0.49 -0.51 4.01 4.00 2fa3A1 GLY 120 HA3 -0.05 0.13 0.27 -0.51 4.01 3.85 2fa3A1 THR 121 H -0.09 0.15 -0.11 -0.55 8.28 7.68 2fa3A1 THR 121 HA -0.04 0.06 0.34 -0.75 4.39 4.01 2fa3A1 THR 121 HB -0.78 0.17 0.05 -0.04 4.32 3.72 2fa3A1 THR 121 HG23 -0.14 0.02 -0.14 -0.04 1.22 0.91 2fa3A1 ALA 122 H -0.39 0.37 -0.33 -0.55 8.40 7.51 2fa3A1 ALA 122 HA -0.17 0.05 0.20 -0.75 4.34 3.67 2fa3A1 ALA 122 HB3 -0.06 0.04 -0.02 -0.04 1.41 1.32 2fa3A1 ALA 123 H -0.15 0.30 -0.49 -0.55 8.40 7.52 2fa3A1 ALA 123 HA -0.11 0.01 0.23 -0.75 4.34 3.72 2fa3A1 ALA 123 HB3 -0.12 0.05 -0.05 -0.04 1.41 1.26 2fa3A1 LEU 124 H -0.19 0.58 -0.12 -0.55 8.37 8.10 2fa3A1 LEU 124 HA -0.17 0.00 0.25 -0.75 4.35 3.68 2fa3A1 LEU 124 HB2 -0.25 -0.03 -0.04 -0.04 1.64 1.28 2fa3A1 LEU 124 HB3 -0.19 0.05 0.06 -0.04 1.64 1.52 2fa3A1 LEU 124 HG -0.15 0.02 -0.41 -0.04 1.64 1.05 2fa3A1 LEU 124 HD13 -0.08 -0.01 -0.13 -0.04 0.93 0.66 2fa3A1 LEU 124 HD23 0.10 -0.01 -0.16 -0.04 0.89 0.78 2fa3A1 LEU 125 H -0.22 0.69 -0.15 -0.55 8.37 8.15 2fa3A1 LEU 125 HA -0.37 0.01 0.54 -0.75 4.35 3.78 2fa3A1 LEU 125 HB2 -0.15 0.11 0.03 -0.04 1.64 1.58 2fa3A1 LEU 125 HB3 -0.16 -0.03 -0.08 -0.04 1.64 1.32 2fa3A1 LEU 125 HG -0.25 0.15 -0.06 -0.04 1.64 1.44 2fa3A1 LEU 125 HD13 -0.10 -0.02 -0.14 -0.04 0.93 0.64 2fa3A1 LEU 125 HD23 -0.35 -0.01 -0.10 -0.04 0.89 0.39 2fa3A1 ASN 126 H -0.13 0.53 -0.22 -0.55 8.53 8.16 2fa3A1 ASN 126 HA -0.07 -0.02 0.28 -0.75 4.76 4.20 2fa3A1 ASN 126 HB2 -0.10 0.09 0.15 -0.04 2.88 2.98 2fa3A1 ASN 126 HB3 -0.07 -0.06 -0.05 -0.04 2.79 2.56 2fa3A1 ASN 126 HD21 -0.05 -0.07 -0.09 -0.04 7.03 6.78 2fa3A1 ASN 126 HD22 -0.07 -0.06 -0.15 -0.04 7.74 7.42 2fa3A1 CYS 127 H -0.11 0.65 -0.14 -0.55 8.50 8.35 2fa3A1 CYS 127 HA 0.07 0.01 0.49 -0.75 4.58 4.40 2fa3A1 CYS 127 HB2 -0.11 0.11 0.02 -0.04 2.97 2.95 2fa3A1 CYS 127 HB3 -0.03 -0.01 -0.21 -0.04 2.97 2.67 2fa3A1 VAL 128 H -0.23 0.56 -0.13 -0.55 8.24 7.89 2fa3A1 VAL 128 HA -0.24 0.00 0.49 -0.75 4.13 3.62 2fa3A1 VAL 128 HB -0.52 0.07 0.17 -0.04 2.12 1.81 2fa3A1 VAL 128 HG13 -0.45 -0.01 -0.09 -0.04 0.97 0.38 2fa3A1 VAL 128 HG23 -0.81 0.01 -0.06 -0.04 0.95 0.06 2fa3A1 ASN 129 H -0.15 0.69 -0.10 -0.55 8.53 8.42 2fa3A1 ASN 129 HA -0.12 -0.01 0.12 -0.75 4.76 3.99 2fa3A1 ASN 129 HB2 -0.03 0.11 0.04 -0.04 2.88 2.96 2fa3A1 ASN 129 HB3 -0.04 -0.06 -0.02 -0.04 2.79 2.63 2fa3A1 ASN 129 HD21 -0.08 -0.06 -0.12 -0.04 7.03 6.73 2fa3A1 ASN 129 HD22 -0.06 -0.04 -0.12 -0.04 7.74 7.48 2fa3A1 TRP 130 H 0.13 0.36 -0.35 -0.55 7.97 7.56 2fa3A1 TRP 130 HA -0.05 -0.04 0.45 -0.75 4.62 4.22 2fa3A1 TRP 130 HB2 -0.05 -0.02 0.04 -0.04 3.23 3.16 2fa3A1 TRP 130 HB3 -0.08 0.09 0.11 -0.04 3.23 3.31 2fa3A1 TRP 130 HD1 0.03 -0.05 -0.06 -0.04 7.22 7.10 2fa3A1 TRP 130 HE1 0.09 0.06 -0.10 -0.04 10.20 10.20 2fa3A1 TRP 130 HE3 0.00 0.09 -0.09 -0.04 7.59 7.55 2fa3A1 TRP 130 HZ2 0.08 0.01 -0.08 -0.04 7.44 7.41 2fa3A1 TRP 130 HZ3 0.27 0.05 -0.40 -0.04 7.13 7.01 2fa3A1 TRP 130 HH2 0.16 -0.02 -0.25 -0.04 7.19 7.05 2fa3A1 VAL 131 H -0.19 0.59 -0.09 -0.55 8.24 8.00 2fa3A1 VAL 131 HA -2.07 -0.02 0.38 -0.75 4.13 1.67 2fa3A1 VAL 131 HB -0.54 0.06 0.09 -0.04 2.12 1.68 2fa3A1 VAL 131 HG13 -1.52 -0.02 -0.09 -0.04 0.97 -0.71 2fa3A1 VAL 131 HG23 -0.20 0.05 -0.04 -0.04 0.95 0.72 2fa3A1 GLU 132 H -0.35 0.37 -0.25 -0.55 8.60 7.82 2fa3A1 GLU 132 HA -0.34 0.16 0.49 -0.75 4.29 3.85 2fa3A1 GLU 132 HB2 -0.18 0.02 0.00 -0.04 2.09 1.89 2fa3A1 GLU 132 HB3 -0.15 -0.06 0.12 -0.04 1.99 1.86 2fa3A1 GLU 132 HG2 -0.21 0.11 -0.04 -0.04 2.34 2.16 2fa3A1 GLU 132 HG3 -0.28 -0.01 -0.10 -0.04 2.34 1.91 2fa3A1 SER 133 H -0.30 0.39 -0.65 -0.55 8.46 7.35 2fa3A1 SER 133 HA -0.07 0.16 0.57 -0.75 4.49 4.40 2fa3A1 SER 133 HB2 -0.00 -0.15 0.11 -0.04 3.95 3.86 2fa3A1 SER 133 HB3 -0.04 0.28 0.05 -0.04 3.93 4.19 2fa3A1 ASN 134 H -0.01 0.12 0.18 -0.55 8.53 8.27 2fa3A1 ASN 134 HA 0.00 0.15 0.36 -0.75 4.76 4.51 2fa3A1 ASN 134 HB2 0.00 -0.06 0.07 -0.04 2.88 2.86 2fa3A1 ASN 134 HB3 0.00 0.01 0.11 -0.04 2.79 2.87 2fa3A1 ASN 134 HD21 -0.01 -0.01 0.03 -0.04 7.03 7.00 2fa3A1 ASN 134 HD22 -0.00 0.06 0.06 -0.04 7.74 7.82 2fa3A1 SER 135 H 0.02 -0.04 -0.48 -0.55 8.46 7.41 2fa3A1 SER 135 HA 0.03 0.23 0.88 -0.75 4.49 4.89 2fa3A1 SER 135 HB2 0.11 -0.01 0.10 -0.04 3.95 4.11 2fa3A1 SER 135 HB3 0.08 -0.08 0.01 -0.04 3.93 3.89 2fa3A1 TRP 136 H 0.00 0.54 -0.21 -0.55 7.97 7.76 2fa3A1 TRP 136 HA -0.82 -0.06 0.48 -0.75 4.62 3.48 2fa3A1 TRP 136 HB2 -0.65 0.23 0.24 -0.04 3.23 3.01 2fa3A1 TRP 136 HB3 -0.37 0.04 0.15 -0.04 3.23 3.01 2fa3A1 TRP 136 HD1 -3.10 -0.04 -0.04 -0.04 7.22 4.00 2fa3A1 TRP 136 HE1 -0.51 0.54 0.02 -0.04 10.20 10.21 2fa3A1 TRP 136 HE3 -0.22 0.07 0.03 -0.04 7.59 7.42 2fa3A1 TRP 136 HZ2 -0.17 0.08 -0.18 -0.04 7.44 7.13 2fa3A1 TRP 136 HZ3 -0.12 -0.02 0.02 -0.04 7.13 6.97 2fa3A1 TRP 136 HH2 -0.11 -0.02 0.02 -0.04 7.19 7.03 2fa3A1 ASP 137 H -0.39 0.10 0.18 -0.55 8.40 7.75 2fa3A1 ASP 137 HA -0.28 0.18 0.54 -0.75 4.63 4.32 2fa3A1 ASP 137 HB2 -0.11 -0.01 0.17 -0.04 2.71 2.72 2fa3A1 ASP 137 HB3 0.01 0.06 0.11 -0.04 2.70 2.83 2fa3A1 GLY 138 H -2.41 0.11 -0.31 -0.55 8.43 5.26 2fa3A1 GLY 138 HA2 -2.80 0.04 0.28 -0.51 4.01 1.02 2fa3A1 GLY 138 HA3 -0.92 0.11 0.53 -0.51 4.01 3.22 2fa3A1 ARG 139 H -0.54 -0.07 -0.22 -0.55 8.46 7.07 2fa3A1 ARG 139 HA -0.21 0.17 0.66 -0.75 4.34 4.21 2fa3A1 ARG 139 HB2 0.17 -0.15 -0.03 -0.04 1.90 1.85 2fa3A1 ARG 139 HB3 0.14 0.30 0.03 -0.04 1.80 2.23 2fa3A1 ARG 139 HG2 -0.01 -0.00 -0.02 -0.04 1.67 1.60 2fa3A1 ARG 139 HG3 -0.14 -0.02 -0.17 -0.04 1.67 1.31 2fa3A1 ARG 139 HD2 -0.04 -0.02 -0.04 -0.04 3.22 3.07 2fa3A1 ARG 139 HD3 0.03 -0.10 -0.08 -0.04 3.22 3.03 2fa3A1 TYR 140 H 0.01 0.47 0.34 -0.55 8.29 8.56 2fa3A1 TYR 140 HA 0.33 0.17 0.72 -0.75 4.56 5.02 2fa3A1 TYR 140 HB2 0.15 -0.06 0.02 -0.04 3.06 3.13 2fa3A1 TYR 140 HB3 0.11 0.07 0.08 -0.04 2.98 3.20 2fa3A1 TYR 140 HD2 0.11 0.03 -0.07 -0.04 7.15 7.17 2fa3A1 TYR 140 HE2 0.14 -0.01 -0.02 -0.04 6.85 6.91 2fa3A1 GLY 141 H 0.43 0.52 0.37 -0.55 8.43 9.20 2fa3A1 GLY 141 HA2 0.05 0.12 0.95 -0.51 4.01 4.61 2fa3A1 GLY 141 HA3 0.19 -0.02 0.37 -0.51 4.01 4.04 2fa3A1 LEU 142 H -0.07 0.67 0.32 -0.55 8.37 8.74 2fa3A1 LEU 142 HA -0.02 0.29 0.98 -0.75 4.35 4.85 2fa3A1 LEU 142 HB2 0.03 0.02 -0.15 -0.04 1.64 1.49 2fa3A1 LEU 142 HB3 -0.01 -0.08 0.03 -0.04 1.64 1.55 2fa3A1 LEU 142 HG 0.08 0.03 -0.16 -0.04 1.64 1.54 2fa3A1 LEU 142 HD13 0.13 -0.02 -0.16 -0.04 0.93 0.84 2fa3A1 LEU 142 HD23 -0.00 0.00 -0.21 -0.04 0.89 0.64 2fa3A1 VAL 143 H -0.06 0.71 0.32 -0.55 8.24 8.66 2fa3A1 VAL 143 HA -0.09 0.27 1.00 -0.75 4.13 4.56 2fa3A1 VAL 143 HB -0.13 -0.05 0.12 -0.04 2.12 2.02 2fa3A1 VAL 143 HG13 -0.16 -0.03 -0.26 -0.04 0.97 0.47 2fa3A1 VAL 143 HG23 -0.12 0.00 -0.21 -0.04 0.95 0.58 2fa3A1 ILE 144 H -0.07 0.64 0.45 -0.55 8.25 8.72 2fa3A1 ILE 144 HA -0.03 0.42 1.34 -0.75 4.18 5.15 2fa3A1 ILE 144 HB -0.04 -0.05 0.13 -0.04 1.89 1.89 2fa3A1 ILE 144 HG12 -0.01 -0.01 -0.07 -0.04 1.49 1.36 2fa3A1 ILE 144 HG13 0.00 0.06 -0.05 -0.04 1.21 1.18 2fa3A1 ILE 144 HG23 -0.02 -0.04 -0.32 -0.04 0.93 0.52 2fa3A1 ILE 144 HD13 0.00 -0.03 -0.31 -0.04 0.88 0.50 2fa3A1 CYS 145 H -0.01 0.86 0.34 -0.55 8.50 9.14 2fa3A1 CYS 145 HA -0.00 0.13 0.98 -0.75 4.58 4.94 2fa3A1 CYS 145 HB2 0.07 -0.02 0.12 -0.04 2.97 3.11 2fa3A1 CYS 145 HB3 0.09 -0.10 -0.36 -0.04 2.97 2.56 2fa3A1 THR 146 H 0.02 0.62 0.31 -0.55 8.28 8.69 2fa3A1 THR 146 HA 0.07 0.39 1.07 -0.75 4.39 5.17 2fa3A1 THR 146 HB 0.00 0.01 0.01 -0.04 4.32 4.30 2fa3A1 THR 146 HG23 -0.04 0.01 0.02 -0.04 1.22 1.17 2fa3A1 ASP 147 H 0.08 0.58 0.33 -0.55 8.40 8.84 2fa3A1 ASP 147 HA 0.10 0.00 0.60 -0.75 4.63 4.57 2fa3A1 ASP 147 HB2 0.15 0.09 -0.18 -0.04 2.71 2.73 2fa3A1 ASP 147 HB3 0.14 0.04 -0.18 -0.04 2.70 2.67 2fa3A1 SER 148 H 0.08 0.16 0.10 -0.55 8.46 8.25 2fa3A1 SER 148 HA -0.01 0.29 1.02 -0.75 4.49 5.04 2fa3A1 SER 148 HB2 0.06 -0.03 -0.02 -0.04 3.95 3.92 2fa3A1 SER 148 HB3 0.04 -0.08 0.13 -0.04 3.93 3.99 2fa3A1 ALA 149 H -0.21 0.56 0.18 -0.55 8.40 8.38 2fa3A1 ALA 149 HA -0.34 0.00 0.59 -0.75 4.34 3.83 2fa3A1 ALA 149 HB3 -0.67 -0.00 0.07 -0.04 1.41 0.77 2fa3A1 VAL 150 H -0.12 0.23 0.27 -0.55 8.24 8.07 2fa3A1 VAL 150 HA 0.07 0.15 0.75 -0.75 4.13 4.35 2fa3A1 VAL 150 HB 0.27 -0.04 -0.12 -0.04 2.12 2.19 2fa3A1 VAL 150 HG13 0.10 0.03 0.05 -0.04 0.97 1.11 2fa3A1 VAL 150 HG23 -0.02 0.02 -0.20 -0.04 0.95 0.71 2fa3A1 TYR 151 H 0.17 0.25 0.11 -0.55 8.29 8.26 2fa3A1 TYR 151 HA -0.08 0.17 0.86 -0.75 4.56 4.76 2fa3A1 TYR 151 HB2 -0.08 0.01 -0.36 -0.04 3.06 2.59 2fa3A1 TYR 151 HB3 -0.12 -0.06 -0.02 -0.04 2.98 2.75 2fa3A1 TYR 151 HD2 0.03 0.02 -0.17 -0.04 7.15 6.99 2fa3A1 TYR 151 HE2 0.20 0.02 -0.22 -0.04 6.85 6.81 2fa3A1 ALA 152 H -0.45 0.12 0.10 -0.55 8.40 7.62 2fa3A1 ALA 152 HA -0.87 0.11 0.57 -0.75 4.34 3.40 2fa3A1 ALA 152 HB3 -0.27 0.01 0.11 -0.04 1.41 1.23 2fa3A1 GLU 153 H -0.20 0.17 0.13 -0.55 8.60 8.15 2fa3A1 GLU 153 HA -0.06 0.07 0.47 -0.75 4.29 4.02 2fa3A1 GLU 153 HB2 -0.03 0.05 -0.00 -0.04 2.09 2.07 2fa3A1 GLU 153 HB3 -0.06 0.02 0.12 -0.04 1.99 2.03 2fa3A1 GLU 153 HG2 -0.08 -0.36 -0.18 -0.04 2.34 1.68 2fa3A1 GLU 153 HG3 -0.04 0.05 -0.09 -0.04 2.34 2.22 2fa3A1 GLY 154 H -0.07 -0.04 -0.41 -0.55 8.43 7.36 2fa3A1 GLY 154 HA2 -0.02 0.05 0.14 -0.51 4.01 3.67 2fa3A1 GLY 154 HA3 -0.04 -0.01 0.38 -0.51 4.01 3.83 2fa3A1 PRO 155 HA -0.03 0.10 0.38 -0.51 4.44 4.38 2fa3A1 PRO 155 HB2 -0.07 0.03 -0.04 -0.04 2.28 2.16 2fa3A1 PRO 155 HB3 -0.03 0.03 0.12 -0.04 2.02 2.10 2fa3A1 PRO 155 HG2 -0.05 0.02 0.03 -0.04 2.03 1.99 2fa3A1 PRO 155 HG3 -0.03 0.04 0.08 -0.04 2.03 2.08 2fa3A1 PRO 155 HD2 -0.03 0.06 0.24 -0.04 3.68 3.90 2fa3A1 PRO 155 HD3 -0.02 0.15 0.18 -0.04 3.65 3.92 2fa3A1 ALA 156 H -0.11 0.08 -0.52 -0.55 8.40 7.30 2fa3A1 ALA 156 HA -0.33 0.21 0.81 -0.75 4.34 4.27 2fa3A1 ALA 156 HB3 -0.47 -0.00 -0.03 -0.04 1.41 0.87 2fa3A1 ARG 157 H -0.08 0.29 -0.16 -0.55 8.46 7.95 2fa3A1 ARG 157 HA 0.12 -0.08 0.36 -0.75 4.34 3.99 2fa3A1 ARG 157 HB2 -0.02 0.22 -0.10 -0.04 1.90 1.95 2fa3A1 ARG 157 HB3 0.02 0.03 -0.03 -0.04 1.80 1.78 2fa3A1 ARG 157 HG2 0.23 -0.04 -0.13 -0.04 1.67 1.69 2fa3A1 ARG 157 HG3 0.02 0.04 -0.07 -0.04 1.67 1.62 2fa3A1 ARG 157 HD2 -0.15 -0.05 -0.04 -0.04 3.22 2.94 2fa3A1 ARG 157 HD3 -0.04 -0.00 -0.04 -0.04 3.22 3.10 2fa3A1 PRO 158 HA -0.21 0.05 0.25 -0.51 4.44 4.02 2fa3A1 PRO 158 HB2 -0.58 0.04 -0.08 -0.04 2.28 1.62 2fa3A1 PRO 158 HB3 -1.02 -0.05 0.02 -0.04 2.02 0.93 2fa3A1 PRO 158 HG2 -0.74 0.01 -0.05 -0.04 2.03 1.21 2fa3A1 PRO 158 HG3 -0.47 0.01 -0.04 -0.04 2.03 1.49 2fa3A1 PRO 158 HD2 -0.23 0.19 -0.45 -0.04 3.68 3.15 2fa3A1 PRO 158 HD3 -0.11 0.19 -0.04 -0.04 3.65 3.64 2fa3A1 THR 159 H -0.22 0.46 -0.58 -0.55 8.28 7.39 2fa3A1 THR 159 HA -0.07 0.14 0.79 -0.75 4.39 4.50 2fa3A1 THR 159 HB -0.00 -0.07 0.16 -0.04 4.32 4.37 2fa3A1 THR 159 HG23 -0.31 -0.04 -0.05 -0.04 1.22 0.78 2fa3A1 GLY 160 H 0.10 0.41 -0.15 -0.55 8.43 8.24 2fa3A1 GLY 160 HA2 0.22 -0.11 0.47 -0.51 4.01 4.09 2fa3A1 GLY 160 HA3 0.18 0.06 0.35 -0.51 4.01 4.10 2fa3A1 GLY 161 H 0.01 0.31 0.44 -0.55 8.43 8.64 2fa3A1 GLY 161 HA2 0.02 0.27 0.57 -0.51 4.01 4.36 2fa3A1 GLY 161 HA3 -0.01 0.07 0.17 -0.51 4.01 3.73 2fa3A1 ALA 162 H 0.01 0.33 0.14 -0.55 8.40 8.33 2fa3A1 ALA 162 HA 0.02 0.03 0.52 -0.75 4.34 4.15 2fa3A1 ALA 162 HB3 0.08 -0.01 0.00 -0.04 1.41 1.44 2fa3A1 ALA 163 H 0.09 0.43 0.31 -0.55 8.40 8.68 2fa3A1 ALA 163 HA 0.19 0.13 0.63 -0.75 4.34 4.53 2fa3A1 ALA 163 HB3 0.14 0.05 -0.03 -0.04 1.41 1.53 2fa3A1 ALA 164 H 0.24 0.47 0.29 -0.55 8.40 8.85 2fa3A1 ALA 164 HA 0.10 0.35 0.96 -0.75 4.34 4.99 2fa3A1 ALA 164 HB3 0.07 -0.01 -0.08 -0.04 1.41 1.35 2fa3A1 ILE 165 H 0.08 0.60 0.33 -0.55 8.25 8.71 2fa3A1 ILE 165 HA 0.11 0.26 0.92 -0.75 4.18 4.73 2fa3A1 ILE 165 HB 0.11 -0.11 0.12 -0.04 1.89 1.97 2fa3A1 ILE 165 HG12 0.15 0.09 0.05 -0.04 1.49 1.74 2fa3A1 ILE 165 HG13 0.16 -0.02 -0.30 -0.04 1.21 1.01 2fa3A1 ILE 165 HG23 0.11 0.00 -0.24 -0.04 0.93 0.76 2fa3A1 ILE 165 HD13 0.20 0.00 -0.26 -0.04 0.88 0.78 2fa3A1 ALA 166 H 0.08 0.70 0.31 -0.55 8.40 8.94 2fa3A1 ALA 166 HA 0.00 0.31 1.09 -0.75 4.34 4.99 2fa3A1 ALA 166 HB3 0.05 -0.01 -0.12 -0.04 1.41 1.29 2fa3A1 MET 167 H -0.04 0.65 0.33 -0.55 8.47 8.87 2fa3A1 MET 167 HA -0.04 0.33 1.03 -0.75 4.52 5.09 2fa3A1 MET 167 HB2 -0.10 -0.07 0.08 -0.04 2.15 2.01 2fa3A1 MET 167 HB3 -0.05 0.04 -0.06 -0.04 2.03 1.91 2fa3A1 MET 167 HG2 0.03 0.07 -0.07 -0.04 2.63 2.63 2fa3A1 MET 167 HG3 -0.02 -0.09 -0.48 -0.04 2.56 1.93 2fa3A1 MET 167 HE3 -0.67 -0.02 -0.17 -0.04 2.10 1.20 2fa3A1 LEU 168 H -0.15 0.64 0.33 -0.55 8.37 8.65 2fa3A1 LEU 168 HA -0.09 0.24 0.90 -0.75 4.35 4.64 2fa3A1 LEU 168 HB2 -0.24 -0.01 0.00 -0.04 1.64 1.35 2fa3A1 LEU 168 HB3 -0.39 -0.11 0.12 -0.04 1.64 1.22 2fa3A1 LEU 168 HG -0.40 0.03 -0.19 -0.04 1.64 1.04 2fa3A1 LEU 168 HD13 -0.15 0.07 -0.03 -0.04 0.93 0.77 2fa3A1 LEU 168 HD23 -0.81 0.00 -0.12 -0.04 0.89 -0.08 2fa3A1 ILE 169 H 0.02 0.83 0.39 -0.55 8.25 8.95 2fa3A1 ILE 169 HA -0.05 0.30 0.88 -0.75 4.18 4.56 2fa3A1 ILE 169 HB 0.07 -0.10 -0.01 -0.04 1.89 1.80 2fa3A1 ILE 169 HG12 -0.04 0.07 -0.32 -0.04 1.49 1.16 2fa3A1 ILE 169 HG13 -0.06 -0.05 -0.23 -0.04 1.21 0.82 2fa3A1 ILE 169 HG23 -0.07 0.01 -0.23 -0.04 0.93 0.59 2fa3A1 ILE 169 HD13 -0.05 0.01 -0.51 -0.04 0.88 0.28 2fa3A1 GLY 170 H -0.04 0.45 0.35 -0.55 8.43 8.64 2fa3A1 GLY 170 HA2 0.01 0.09 0.60 -0.51 4.01 4.19 2fa3A1 GLY 170 HA3 0.15 0.11 0.15 -0.51 4.01 3.91 2fa3A1 PRO 171 HA -0.08 0.05 0.38 -0.51 4.44 4.28 2fa3A1 PRO 171 HB2 -0.01 0.03 0.07 -0.04 2.28 2.33 2fa3A1 PRO 171 HB3 -0.19 -0.05 0.00 -0.04 2.02 1.73 2fa3A1 PRO 171 HG2 0.13 0.04 -0.01 -0.04 2.03 2.15 2fa3A1 PRO 171 HG3 0.17 0.06 0.05 -0.04 2.03 2.27 2fa3A1 PRO 171 HD2 0.17 0.11 0.13 -0.04 3.68 4.05 2fa3A1 PRO 171 HD3 0.08 0.13 0.17 -0.04 3.65 3.98 2fa3A1 ASP 172 H 0.00 0.43 0.14 -0.55 8.40 8.42 2fa3A1 ASP 172 HA 0.05 -0.04 0.30 -0.75 4.63 4.19 2fa3A1 ASP 172 HB2 0.10 0.14 -0.03 -0.04 2.71 2.88 2fa3A1 ASP 172 HB3 0.08 -0.05 0.11 -0.04 2.70 2.80 2fa3A1 ALA 173 H 0.04 0.47 0.07 -0.55 8.40 8.44 2fa3A1 ALA 173 HA 0.04 0.20 0.26 -0.75 4.34 4.08 2fa3A1 ALA 173 HB3 0.02 0.03 -0.35 -0.04 1.41 1.07 2fa3A1 PRO 174 HA 0.09 0.13 0.59 -0.51 4.44 4.74 2fa3A1 PRO 174 HB2 0.11 -0.12 0.00 -0.04 2.28 2.23 2fa3A1 PRO 174 HB3 0.12 0.05 0.13 -0.04 2.02 2.28 2fa3A1 PRO 174 HG2 0.11 0.03 -0.06 -0.04 2.03 2.07 2fa3A1 PRO 174 HG3 0.14 0.01 -0.31 -0.04 2.03 1.83 2fa3A1 PRO 174 HD2 0.02 0.20 0.11 -0.04 3.68 3.98 2fa3A1 PRO 174 HD3 0.11 0.24 0.16 -0.04 3.65 4.12 2fa3A1 ILE 175 H 0.08 0.23 -0.37 -0.55 8.25 7.63 2fa3A1 ILE 175 HA 0.09 0.13 0.71 -0.75 4.18 4.35 2fa3A1 ILE 175 HB 0.10 0.03 0.18 -0.04 1.89 2.15 2fa3A1 ILE 175 HG12 0.30 -0.00 -0.16 -0.04 1.49 1.59 2fa3A1 ILE 175 HG13 0.16 -0.05 -0.45 -0.04 1.21 0.83 2fa3A1 ILE 175 HG23 -0.02 -0.02 -0.17 -0.04 0.93 0.68 2fa3A1 ILE 175 HD13 0.34 0.02 -0.14 -0.04 0.88 1.06 2fa3A1 VAL 176 H 0.05 0.60 0.07 -0.55 8.24 8.41 2fa3A1 VAL 176 HA 0.11 0.15 0.35 -0.75 4.13 3.99 2fa3A1 VAL 176 HB 0.05 0.04 0.09 -0.04 2.12 2.26 2fa3A1 VAL 176 HG13 0.06 0.00 -0.14 -0.04 0.97 0.85 2fa3A1 VAL 176 HG23 0.06 0.01 -0.20 -0.04 0.95 0.77 2fa3A1 PHE 177 H 0.35 0.50 0.30 -0.55 8.34 8.94 2fa3A1 PHE 177 HA 0.06 0.13 0.65 -0.75 4.62 4.70 2fa3A1 PHE 177 HB2 -0.03 0.10 0.19 -0.04 3.15 3.36 2fa3A1 PHE 177 HB3 -0.01 -0.02 -0.11 -0.04 3.06 2.88 2fa3A1 PHE 177 HD2 -0.05 0.05 0.01 -0.04 7.28 7.25 2fa3A1 PHE 177 HE2 -0.40 -0.04 -0.13 -0.04 7.38 6.77 2fa3A1 PHE 177 HZ -0.20 -0.07 -0.18 -0.04 7.32 6.83 2fa3A1 GLU 178 H 0.05 0.65 0.30 -0.55 8.60 9.05 2fa3A1 GLU 178 HA 0.08 0.08 0.75 -0.75 4.29 4.45 2fa3A1 GLU 178 HB2 0.06 0.08 0.07 -0.04 2.09 2.26 2fa3A1 GLU 178 HB3 0.08 -0.11 0.10 -0.04 1.99 2.02 2fa3A1 GLU 178 HG2 0.07 -0.01 0.00 -0.04 2.34 2.36 2fa3A1 GLU 178 HG3 0.05 0.04 -0.10 -0.04 2.34 2.29 2fa3A1 SER 179 H 0.08 0.27 0.07 -0.55 8.46 8.33 2fa3A1 SER 179 HA 0.10 0.03 0.02 -0.75 4.49 3.90 2fa3A1 SER 179 HB2 0.03 -0.03 0.09 -0.04 3.95 4.00 2fa3A1 SER 179 HB3 0.01 0.02 0.02 -0.04 3.93 3.94 2fa3A1 LYS 180 H 0.06 0.03 -0.16 -0.55 8.42 7.79 2fa3A1 LYS 180 HA 0.04 0.16 0.56 -0.75 4.32 4.33 2fa3A1 LYS 180 HB2 0.04 -0.01 0.03 -0.04 1.87 1.89 2fa3A1 LYS 180 HB3 0.03 0.02 0.11 -0.04 1.79 1.90 2fa3A1 LYS 180 HG2 0.02 -0.07 -0.05 -0.04 1.46 1.33 2fa3A1 LYS 180 HG3 0.01 0.02 0.01 -0.04 1.46 1.46 2fa3A1 LYS 180 HD2 0.02 0.00 0.04 -0.04 1.69 1.71 2fa3A1 LYS 180 HD3 0.02 0.05 -0.05 -0.04 1.68 1.65 2fa3A1 LYS 180 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.95 2fa3A1 LYS 180 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 2fa3A1 LEU 181 H 0.08 0.49 -0.12 -0.55 8.37 8.27 2fa3A1 LEU 181 HA 0.07 0.07 0.51 -0.75 4.35 4.24 2fa3A1 LEU 181 HB2 0.09 -0.06 0.11 -0.04 1.64 1.74 2fa3A1 LEU 181 HB3 0.07 -0.07 0.24 -0.04 1.64 1.84 2fa3A1 LEU 181 HG 0.19 -0.00 -0.05 -0.04 1.64 1.73 2fa3A1 LEU 181 HD13 0.17 -0.01 -0.04 -0.04 0.93 1.00 2fa3A1 LEU 181 HD23 0.01 -0.00 -0.07 -0.04 0.89 0.78 2fa3A1 ARG 182 H 0.06 0.41 0.32 -0.55 8.46 8.70 2fa3A1 ARG 182 HA 0.10 0.06 0.55 -0.75 4.34 4.29 2fa3A1 ARG 182 HB2 0.18 0.04 0.10 -0.04 1.90 2.18 2fa3A1 ARG 182 HB3 0.19 0.07 -0.03 -0.04 1.80 1.99 2fa3A1 ARG 182 HG2 0.09 0.06 -0.27 -0.04 1.67 1.50 2fa3A1 ARG 182 HG3 0.09 -0.09 -0.28 -0.04 1.67 1.35 2fa3A1 ARG 182 HD2 0.15 -0.00 -0.27 -0.04 3.22 3.06 2fa3A1 ARG 182 HD3 0.08 0.27 -0.12 -0.04 3.22 3.41 2fa3A1 GLY 183 H 0.14 0.60 0.35 -0.55 8.43 8.97 2fa3A1 GLY 183 HA2 0.12 0.11 0.72 -0.51 4.01 4.45 2fa3A1 GLY 183 HA3 0.13 0.03 0.31 -0.51 4.01 3.98 2fa3A1 SER 184 H 0.03 0.20 0.20 -0.55 8.46 8.35 2fa3A1 SER 184 HA 0.10 0.19 1.05 -0.75 4.49 5.08 2fa3A1 SER 184 HB2 0.02 -0.05 0.06 -0.04 3.95 3.94 2fa3A1 SER 184 HB3 0.01 0.04 0.06 -0.04 3.93 3.99 2fa3A1 HIS 185 H 0.09 0.46 0.20 -0.55 8.41 8.61 2fa3A1 HIS 185 HA -0.10 0.15 0.69 -0.75 4.63 4.61 2fa3A1 HIS 185 HB2 -0.07 0.04 -0.11 -0.04 3.26 3.07 2fa3A1 HIS 185 HB3 0.02 -0.04 0.04 -0.04 3.20 3.18 2fa3A1 HIS 185 HD2 -0.03 0.03 -0.03 -0.04 6.97 6.90 2fa3A1 HIS 185 HE1 0.01 -0.08 -0.26 -0.04 7.75 7.37 2fa3A1 MET 186 H -0.38 0.25 0.13 -0.55 8.47 7.92 2fa3A1 MET 186 HA -0.27 0.23 0.74 -0.75 4.52 4.48 2fa3A1 MET 186 HB2 -0.16 -0.02 0.05 -0.04 2.15 1.97 2fa3A1 MET 186 HB3 -0.18 0.10 0.18 -0.04 2.03 2.09 2fa3A1 MET 186 HG2 -0.17 0.06 -0.62 -0.04 2.63 1.86 2fa3A1 MET 186 HG3 -0.12 0.00 -0.15 -0.04 2.56 2.25 2fa3A1 MET 186 HE3 -0.09 0.00 -0.07 -0.04 2.10 1.90 2fa3A1 ALA 187 H -0.18 0.71 0.38 -0.55 8.40 8.77 2fa3A1 ALA 187 HA -0.13 0.12 0.79 -0.75 4.34 4.37 2fa3A1 ALA 187 HB3 -0.07 -0.02 -0.16 -0.04 1.41 1.12 2fa3A1 HIS 188 H 0.02 0.14 0.13 -0.55 8.41 8.16 2fa3A1 HIS 188 HA -0.17 0.30 1.02 -0.75 4.63 5.03 2fa3A1 HIS 188 HB2 -0.12 0.03 0.08 -0.04 3.26 3.21 2fa3A1 HIS 188 HB3 -0.09 -0.04 0.23 -0.04 3.20 3.26 2fa3A1 HIS 188 HD2 -0.06 -0.02 -0.00 -0.04 6.97 6.84 2fa3A1 HIS 188 HE1 -0.46 -0.01 -0.05 -0.04 7.75 7.19 2fa3A1 VAL 189 H -0.29 0.63 0.25 -0.55 8.24 8.27 2fa3A1 VAL 189 HA -0.32 0.21 0.77 -0.75 4.13 4.04 2fa3A1 VAL 189 HB -0.03 -0.14 0.05 -0.04 2.12 1.95 2fa3A1 VAL 189 HG13 -0.02 0.02 -0.23 -0.04 0.97 0.69 2fa3A1 VAL 189 HG23 -0.01 0.00 -0.24 -0.04 0.95 0.66 2fa3A1 TYR 190 H -0.01 0.18 0.04 -0.55 8.29 7.95 2fa3A1 TYR 190 HA -0.30 0.26 0.91 -0.75 4.56 4.68 2fa3A1 TYR 190 HB2 -0.18 0.00 0.07 -0.04 3.06 2.91 2fa3A1 TYR 190 HB3 -0.26 0.00 0.16 -0.04 2.98 2.84 2fa3A1 TYR 190 HD2 -0.96 -0.03 -0.07 -0.04 7.15 6.06 2fa3A1 TYR 190 HE2 -0.16 0.01 -0.05 -0.04 6.85 6.61 2fa3A1 ASP 191 H 0.12 0.10 -0.20 -0.55 8.40 7.87 2fa3A1 ASP 191 HA 0.21 0.04 0.50 -0.75 4.63 4.62 2fa3A1 ASP 191 HB2 0.20 0.00 -0.20 -0.04 2.71 2.67 2fa3A1 ASP 191 HB3 0.14 -0.01 -0.12 -0.04 2.70 2.67 2fa3A1 PHE 192 H 0.40 0.12 -0.03 -0.55 8.34 8.28 2fa3A1 PHE 192 HA 0.22 0.33 0.66 -0.75 4.62 5.08 2fa3A1 PHE 192 HB2 0.18 0.11 0.16 -0.04 3.15 3.56 2fa3A1 PHE 192 HB3 0.19 -0.16 0.00 -0.04 3.06 3.06 2fa3A1 PHE 192 HD2 0.16 -0.00 -0.41 -0.04 7.28 6.99 2fa3A1 PHE 192 HE2 0.11 0.01 -0.07 -0.04 7.38 7.40 2fa3A1 PHE 192 HZ -0.34 0.03 -0.02 -0.04 7.32 6.94 2fa3A1 TYR 193 H -0.20 0.67 0.33 -0.55 8.29 8.54 2fa3A1 TYR 193 HA 0.20 0.11 0.55 -0.75 4.56 4.66 2fa3A1 TYR 193 HB2 0.14 -0.03 0.10 -0.04 3.06 3.23 2fa3A1 TYR 193 HB3 0.19 0.12 -0.07 -0.04 2.98 3.18 2fa3A1 TYR 193 HD2 0.16 -0.13 -0.31 -0.04 7.15 6.83 2fa3A1 TYR 193 HE2 0.01 0.08 -0.11 -0.04 6.85 6.79 2fa3A1 LYS 194 H 0.18 0.19 0.06 -0.55 8.42 8.30 2fa3A1 LYS 194 HA -0.13 0.12 0.95 -0.75 4.32 4.51 2fa3A1 LYS 194 HB2 0.05 -0.02 0.15 -0.04 1.87 2.01 2fa3A1 LYS 194 HB3 -0.01 0.17 0.02 -0.04 1.79 1.93 2fa3A1 LYS 194 HG2 -0.18 0.01 -0.17 -0.04 1.46 1.08 2fa3A1 LYS 194 HG3 0.00 -0.13 -0.20 -0.04 1.46 1.09 2fa3A1 LYS 194 HD2 0.01 0.04 -0.02 -0.04 1.69 1.68 2fa3A1 LYS 194 HD3 -0.07 0.16 -0.22 -0.04 1.68 1.51 2fa3A1 LYS 194 HE2 0.11 -0.16 0.00 -0.04 2.99 2.90 2fa3A1 LYS 194 HE3 0.08 0.22 0.11 -0.04 2.99 3.35 2fa3A1 PRO 195 HA 0.10 0.15 0.48 -0.51 4.44 4.66 2fa3A1 PRO 195 HB2 0.08 0.05 0.01 -0.04 2.28 2.37 2fa3A1 PRO 195 HB3 0.25 0.01 0.04 -0.04 2.02 2.28 2fa3A1 PRO 195 HG2 -0.07 0.05 -0.01 -0.04 2.03 1.96 2fa3A1 PRO 195 HG3 -0.13 0.03 -0.00 -0.04 2.03 1.89 2fa3A1 PRO 195 HD2 -0.17 0.13 0.17 -0.04 3.68 3.76 2fa3A1 PRO 195 HD3 -0.29 0.06 -0.31 -0.04 3.65 3.07 2fa3A1 ASN 196 H -0.03 0.13 -0.12 -0.55 8.53 7.96 2fa3A1 ASN 196 HA 0.01 0.06 0.66 -0.75 4.76 4.73 2fa3A1 ASN 196 HB2 -0.03 0.14 0.15 -0.04 2.88 3.09 2fa3A1 ASN 196 HB3 -0.01 -0.12 0.03 -0.04 2.79 2.66 2fa3A1 ASN 196 HD21 -0.01 0.02 -0.01 -0.04 7.03 6.99 2fa3A1 ASN 196 HD22 -0.00 -0.01 0.04 -0.04 7.74 7.72 2fa3A1 LEU 197 H 0.02 0.19 0.19 -0.55 8.37 8.23 2fa3A1 LEU 197 HA 0.04 0.12 0.05 -0.75 4.35 3.80 2fa3A1 LEU 197 HB2 0.01 -0.05 0.14 -0.04 1.64 1.71 2fa3A1 LEU 197 HB3 0.01 0.03 0.04 -0.04 1.64 1.68 2fa3A1 LEU 197 HG 0.03 0.08 0.13 -0.04 1.64 1.83 2fa3A1 LEU 197 HD13 0.01 -0.01 0.04 -0.04 0.93 0.93 2fa3A1 LEU 197 HD23 0.03 -0.00 -0.06 -0.04 0.89 0.82 2fa3A1 ALA 198 H 0.03 -0.08 -0.28 -0.55 8.40 7.52 2fa3A1 ALA 198 HA 0.03 0.17 0.28 -0.75 4.34 4.07 2fa3A1 ALA 198 HB3 0.02 -0.01 0.03 -0.04 1.41 1.41 2fa3A1 SER 199 H 0.04 0.08 -0.29 -0.55 8.46 7.74 2fa3A1 SER 199 HA -0.08 0.14 0.68 -0.75 4.49 4.48 2fa3A1 SER 199 HB2 -0.03 -0.05 0.05 -0.04 3.95 3.89 2fa3A1 SER 199 HB3 -0.05 0.09 0.09 -0.04 3.93 4.03 2fa3A1 GLU 200 H -0.75 0.13 0.16 -0.55 8.60 7.59 2fa3A1 GLU 200 HA -0.94 0.21 0.72 -0.75 4.29 3.52 2fa3A1 GLU 200 HB2 -0.99 0.04 0.13 -0.04 2.09 1.22 2fa3A1 GLU 200 HB3 -0.80 -0.02 0.01 -0.04 1.99 1.13 2fa3A1 GLU 200 HG2 -0.49 -0.03 0.16 -0.04 2.34 1.94 2fa3A1 GLU 200 HG3 -1.56 0.03 0.06 -0.04 2.34 0.83 2fa3A1 TYR 201 H -0.35 -0.01 -0.34 -0.55 8.29 7.04 2fa3A1 TYR 201 HA -0.22 0.32 0.32 -0.75 4.56 4.22 2fa3A1 TYR 201 HB2 -0.11 -0.05 0.00 -0.04 3.06 2.87 2fa3A1 TYR 201 HB3 -0.10 -0.02 0.03 -0.04 2.98 2.85 2fa3A1 TYR 201 HD2 -0.13 0.20 -0.30 -0.04 7.15 6.89 2fa3A1 TYR 201 HE2 -0.09 0.03 -0.15 -0.04 6.85 6.60 2fa3A1 PRO 202 HA -0.31 0.13 0.65 -0.51 4.44 4.40 2fa3A1 PRO 202 HB2 -1.08 0.01 -0.10 -0.04 2.28 1.07 2fa3A1 PRO 202 HB3 -0.97 -0.01 0.04 -0.04 2.02 1.04 2fa3A1 PRO 202 HG2 -0.04 -0.06 0.02 -0.04 2.03 1.90 2fa3A1 PRO 202 HG3 -0.25 0.01 0.03 -0.04 2.03 1.78 2fa3A1 PRO 202 HD2 -0.14 0.04 0.33 -0.04 3.68 3.87 2fa3A1 PRO 202 HD3 -0.22 0.26 0.30 -0.04 3.65 3.95 2fa3A1 VAL 203 H -0.43 0.46 0.38 -0.55 8.24 8.10 2fa3A1 VAL 203 HA -0.20 0.09 0.80 -0.75 4.13 4.07 2fa3A1 VAL 203 HB -1.02 -0.04 0.15 -0.04 2.12 1.17 2fa3A1 VAL 203 HG13 -0.25 -0.01 -0.13 -0.04 0.97 0.55 2fa3A1 VAL 203 HG23 -0.25 0.01 0.04 -0.04 0.95 0.71 2fa3A1 VAL 204 H -0.07 0.21 0.06 -0.55 8.24 7.89 2fa3A1 VAL 204 HA 0.08 0.20 1.10 -0.75 4.13 4.76 2fa3A1 VAL 204 HB 0.06 -0.03 0.07 -0.04 2.12 2.19 2fa3A1 VAL 204 HG13 0.17 -0.01 -0.17 -0.04 0.97 0.92 2fa3A1 VAL 204 HG23 0.14 -0.00 -0.18 -0.04 0.95 0.86 2fa3A1 ASP 205 H 0.16 0.36 0.19 -0.55 8.40 8.56 2fa3A1 ASP 205 HA 0.07 0.09 0.77 -0.75 4.63 4.80 2fa3A1 ASP 205 HB2 0.14 0.14 0.16 -0.04 2.71 3.10 2fa3A1 ASP 205 HB3 0.15 -0.03 0.19 -0.04 2.70 2.97 2fa3A1 GLY 206 H 0.06 0.15 0.22 -0.55 8.43 8.30 2fa3A1 GLY 206 HA2 0.08 0.15 0.82 -0.51 4.01 4.55 2fa3A1 GLY 206 HA3 0.04 0.17 0.31 -0.51 4.01 4.03 2fa3A1 LYS 207 H 0.05 0.06 0.15 -0.55 8.42 8.13 2fa3A1 LYS 207 HA 0.04 0.20 0.50 -0.75 4.32 4.30 2fa3A1 LYS 207 HB2 0.04 0.09 0.15 -0.04 1.87 2.11 2fa3A1 LYS 207 HB3 0.03 0.03 0.11 -0.04 1.79 1.92 2fa3A1 LYS 207 HG2 0.04 -0.06 0.06 -0.04 1.46 1.47 2fa3A1 LYS 207 HG3 0.05 -0.00 -0.25 -0.04 1.46 1.22 2fa3A1 LYS 207 HD2 0.03 0.03 0.02 -0.04 1.69 1.73 2fa3A1 LYS 207 HD3 0.04 0.02 -0.02 -0.04 1.68 1.68 2fa3A1 LYS 207 HE2 0.03 0.04 0.00 -0.04 2.99 3.02 2fa3A1 LYS 207 HE3 0.04 -0.02 -0.03 -0.04 2.99 2.94 2fa3A1 LEU 208 H 0.08 -0.15 -0.50 -0.55 8.37 7.25 2fa3A1 LEU 208 HA 0.04 0.19 0.52 -0.75 4.35 4.35 2fa3A1 LEU 208 HB2 0.11 0.01 -0.02 -0.04 1.64 1.70 2fa3A1 LEU 208 HB3 0.08 -0.04 -0.09 -0.04 1.64 1.55 2fa3A1 LEU 208 HG 0.06 0.01 -0.23 -0.04 1.64 1.44 2fa3A1 LEU 208 HD13 0.10 -0.01 -0.16 -0.04 0.93 0.82 2fa3A1 LEU 208 HD23 0.04 0.03 -0.01 -0.04 0.89 0.90 2fa3A1 SER 209 H 0.11 0.06 -0.33 -0.55 8.46 7.76 2fa3A1 SER 209 HA 0.19 -0.00 0.28 -0.75 4.49 4.20 2fa3A1 SER 209 HB2 0.18 -0.01 0.08 -0.04 3.95 4.17 2fa3A1 SER 209 HB3 0.16 0.71 0.47 -0.04 3.93 5.22 2fa3A1 GLN 210 H 0.07 0.26 -0.07 -0.55 8.47 8.19 2fa3A1 GLN 210 HA 0.01 0.05 0.51 -0.75 4.36 4.18 2fa3A1 GLN 210 HB2 0.02 0.00 0.05 -0.04 2.15 2.19 2fa3A1 GLN 210 HB3 0.04 0.08 0.06 -0.04 2.02 2.15 2fa3A1 GLN 210 HG2 0.01 0.01 -0.30 -0.04 2.40 2.07 2fa3A1 GLN 210 HG3 -0.05 -0.01 -0.02 -0.04 2.39 2.27 2fa3A1 GLN 210 HE21 0.01 0.02 -0.08 -0.04 6.97 6.88 2fa3A1 GLN 210 HE22 0.03 0.04 -0.14 -0.04 7.69 7.57 2fa3A1 THR 211 H 0.03 0.05 -0.45 -0.55 8.28 7.36 2fa3A1 THR 211 HA -0.06 0.10 0.39 -0.75 4.39 4.06 2fa3A1 THR 211 HB -0.01 -0.06 0.08 -0.04 4.32 4.28 2fa3A1 THR 211 HG23 -0.18 -0.01 -0.13 -0.04 1.22 0.85 2fa3A1 CYS 212 H 0.01 0.76 -0.12 -0.55 8.50 8.60 2fa3A1 CYS 212 HA -0.05 0.00 0.28 -0.75 4.58 4.05 2fa3A1 CYS 212 HB2 0.14 0.17 -0.02 -0.04 2.97 3.21 2fa3A1 CYS 212 HB3 0.19 -0.04 -0.10 -0.04 2.97 2.99 2fa3A1 TYR 213 H 0.01 0.40 -0.25 -0.55 8.29 7.90 2fa3A1 TYR 213 HA -0.97 -0.01 0.36 -0.75 4.56 3.19 2fa3A1 TYR 213 HB2 -0.32 0.04 0.09 -0.04 3.06 2.83 2fa3A1 TYR 213 HB3 -0.17 0.13 0.06 -0.04 2.98 2.96 2fa3A1 TYR 213 HD2 -0.24 -0.01 -0.17 -0.04 7.15 6.69 2fa3A1 TYR 213 HE2 0.28 -0.02 -0.08 -0.04 6.85 6.99 2fa3A1 LEU 214 H -0.02 0.41 -0.46 -0.55 8.37 7.75 2fa3A1 LEU 214 HA 0.03 0.02 0.35 -0.75 4.35 4.00 2fa3A1 LEU 214 HB2 0.03 0.20 0.17 -0.04 1.64 2.00 2fa3A1 LEU 214 HB3 0.20 -0.02 -0.02 -0.04 1.64 1.75 2fa3A1 LEU 214 HG 0.08 -0.00 -0.07 -0.04 1.64 1.60 2fa3A1 LEU 214 HD13 0.10 -0.02 -0.18 -0.04 0.93 0.79 2fa3A1 LEU 214 HD23 0.03 0.02 -0.08 -0.04 0.89 0.82 2fa3A1 MET 215 H -0.44 0.74 0.17 -0.55 8.47 8.38 2fa3A1 MET 215 HA -0.18 0.01 0.45 -0.75 4.52 4.05 2fa3A1 MET 215 HB2 -0.19 0.00 0.03 -0.04 2.15 1.95 2fa3A1 MET 215 HB3 -0.20 -0.01 -0.09 -0.04 2.03 1.70 2fa3A1 MET 215 HG2 -1.14 -0.02 0.00 -0.04 2.63 1.44 2fa3A1 MET 215 HG3 -0.47 0.03 -0.28 -0.04 2.56 1.80 2fa3A1 MET 215 HE3 0.01 0.01 -0.07 -0.04 2.10 2.01 2fa3A1 ALA 216 H -0.11 0.51 -0.50 -0.55 8.40 7.75 2fa3A1 ALA 216 HA -0.57 -0.00 0.30 -0.75 4.34 3.31 2fa3A1 ALA 216 HB3 0.22 0.02 -0.04 -0.04 1.41 1.56 2fa3A1 LEU 217 H -0.10 0.50 -0.06 -0.55 8.37 8.17 2fa3A1 LEU 217 HA -0.50 -0.01 0.42 -0.75 4.35 3.50 2fa3A1 LEU 217 HB2 -0.54 0.03 0.08 -0.04 1.64 1.17 2fa3A1 LEU 217 HB3 -0.16 0.03 0.15 -0.04 1.64 1.63 2fa3A1 LEU 217 HG -0.28 0.00 -0.28 -0.04 1.64 1.04 2fa3A1 LEU 217 HD13 -0.94 -0.02 -0.06 -0.04 0.93 -0.13 2fa3A1 LEU 217 HD23 -0.10 0.02 -0.06 -0.04 0.89 0.71 2fa3A1 ASP 218 H -0.03 0.81 -0.10 -0.55 8.40 8.53 2fa3A1 ASP 218 HA 0.03 0.01 0.28 -0.75 4.63 4.20 2fa3A1 ASP 218 HB2 0.08 0.14 0.12 -0.04 2.71 3.01 2fa3A1 ASP 218 HB3 0.08 -0.04 -0.03 -0.04 2.70 2.67 2fa3A1 SER 219 H -0.07 0.39 -0.34 -0.55 8.46 7.90 2fa3A1 SER 219 HA 0.09 0.00 0.25 -0.75 4.49 4.07 2fa3A1 SER 219 HB2 -0.09 0.01 0.05 -0.04 3.95 3.88 2fa3A1 SER 219 HB3 -0.24 0.04 0.06 -0.04 3.93 3.75 2fa3A1 CYS 220 H 0.03 0.71 -0.03 -0.55 8.50 8.66 2fa3A1 CYS 220 HA 0.05 0.01 0.35 -0.75 4.58 4.24 2fa3A1 CYS 220 HB2 0.15 0.13 0.06 -0.04 2.97 3.27 2fa3A1 CYS 220 HB3 0.22 -0.08 -0.02 -0.04 2.97 3.05 2fa3A1 TYR 221 H 0.11 0.62 -0.39 -0.55 8.29 8.07 2fa3A1 TYR 221 HA -0.05 -0.01 0.40 -0.75 4.56 4.15 2fa3A1 TYR 221 HB2 -0.11 0.04 0.03 -0.04 3.06 2.98 2fa3A1 TYR 221 HB3 -0.06 0.15 0.12 -0.04 2.98 3.16 2fa3A1 TYR 221 HD2 -0.06 0.01 -0.09 -0.04 7.15 6.98 2fa3A1 TYR 221 HE2 0.09 0.02 -0.19 -0.04 6.85 6.72 2fa3A1 LYS 222 H 0.11 0.58 0.04 -0.55 8.42 8.60 2fa3A1 LYS 222 HA -0.10 0.02 0.33 -0.75 4.32 3.82 2fa3A1 LYS 222 HB2 0.17 0.08 0.05 -0.04 1.87 2.13 2fa3A1 LYS 222 HB3 0.00 -0.04 0.05 -0.04 1.79 1.75 2fa3A1 LYS 222 HG2 0.05 -0.02 0.03 -0.04 1.46 1.48 2fa3A1 LYS 222 HG3 0.08 0.10 -0.07 -0.04 1.46 1.53 2fa3A1 LYS 222 HD2 0.03 -0.02 -0.03 -0.04 1.69 1.63 2fa3A1 LYS 222 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 2fa3A1 LYS 222 HE2 0.05 -0.05 -0.08 -0.04 2.99 2.87 2fa3A1 LYS 222 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.91 2fa3A1 HIS 223 H 0.22 0.36 -0.47 -0.55 8.41 7.97 2fa3A1 HIS 223 HA -0.01 0.02 0.42 -0.75 4.63 4.31 2fa3A1 HIS 223 HB2 0.04 0.05 0.17 -0.04 3.26 3.49 2fa3A1 HIS 223 HB3 0.03 -0.00 0.16 -0.04 3.20 3.34 2fa3A1 HIS 223 HD2 0.03 -0.02 0.10 -0.04 6.97 7.04 2fa3A1 HIS 223 HE1 0.05 -0.06 0.01 -0.04 7.75 7.70 2fa3A1 LEU 224 H -0.01 0.42 -0.25 -0.55 8.37 7.99 2fa3A1 LEU 224 HA -0.02 0.08 0.40 -0.75 4.35 4.06 2fa3A1 LEU 224 HB2 -0.03 0.00 -0.03 -0.04 1.64 1.54 2fa3A1 LEU 224 HB3 -0.24 0.09 0.06 -0.04 1.64 1.51 2fa3A1 LEU 224 HG -0.16 -0.07 -0.13 -0.04 1.64 1.24 2fa3A1 LEU 224 HD13 -0.09 0.00 -0.26 -0.04 0.93 0.54 2fa3A1 LEU 224 HD23 -0.87 -0.00 -0.31 -0.04 0.89 -0.34 2fa3A1 CYS 225 H -0.28 0.61 -0.11 -0.55 8.50 8.17 2fa3A1 CYS 225 HA -0.17 -0.04 0.42 -0.75 4.58 4.03 2fa3A1 CYS 225 HB2 -0.20 0.13 0.19 -0.04 2.97 3.05 2fa3A1 CYS 225 HB3 -0.10 -0.06 0.07 -0.04 2.97 2.84 2fa3A1 ASN 226 H -0.07 0.59 -0.08 -0.55 8.53 8.42 2fa3A1 ASN 226 HA -0.01 -0.03 0.29 -0.75 4.76 4.25 2fa3A1 ASN 226 HB2 -0.08 0.09 0.14 -0.04 2.88 2.99 2fa3A1 ASN 226 HB3 -0.06 -0.04 0.04 -0.04 2.79 2.69 2fa3A1 ASN 226 HD21 -0.13 -0.05 -0.01 -0.04 7.03 6.81 2fa3A1 ASN 226 HD22 -0.18 -0.02 0.02 -0.04 7.74 7.51 2fa3A1 LYS 227 H -0.00 0.41 -0.25 -0.55 8.42 8.02 2fa3A1 LYS 227 HA 0.02 -0.02 0.44 -0.75 4.32 4.00 2fa3A1 LYS 227 HB2 0.04 -0.01 0.22 -0.04 1.87 2.08 2fa3A1 LYS 227 HB3 0.04 -0.01 0.17 -0.04 1.79 1.95 2fa3A1 LYS 227 HG2 0.02 -0.01 0.23 -0.04 1.46 1.66 2fa3A1 LYS 227 HG3 0.05 0.16 0.24 -0.04 1.46 1.87 2fa3A1 LYS 227 HD2 0.04 0.08 0.18 -0.04 1.69 1.95 2fa3A1 LYS 227 HD3 0.02 -0.12 0.10 -0.04 1.68 1.64 2fa3A1 LYS 227 HE2 0.05 -0.08 0.09 -0.04 2.99 3.01 2fa3A1 LYS 227 HE3 0.04 -0.09 0.11 -0.04 2.99 3.01 2fa3A1 PHE 228 H 0.14 0.63 -0.10 -0.55 8.34 8.46 2fa3A1 PHE 228 HA 0.03 -0.05 0.45 -0.75 4.62 4.30 2fa3A1 PHE 228 HB2 -0.05 0.03 0.11 -0.04 3.15 3.20 2fa3A1 PHE 228 HB3 0.06 0.10 0.21 -0.04 3.06 3.39 2fa3A1 PHE 228 HD2 0.16 0.02 -0.10 -0.04 7.28 7.32 2fa3A1 PHE 228 HE2 0.11 0.02 -0.17 -0.04 7.38 7.30 2fa3A1 PHE 228 HZ 0.05 0.03 -0.05 -0.04 7.32 7.31 2fa3A1 GLU 229 H 0.13 0.49 -0.04 -0.55 8.60 8.63 2fa3A1 GLU 229 HA -0.01 0.07 0.35 -0.75 4.29 3.94 2fa3A1 GLU 229 HB2 0.06 0.00 0.04 -0.04 2.09 2.16 2fa3A1 GLU 229 HB3 0.01 0.02 -0.03 -0.04 1.99 1.95 2fa3A1 GLU 229 HG2 0.00 -0.00 -0.22 -0.04 2.34 2.08 2fa3A1 GLU 229 HG3 0.05 -0.00 -0.74 -0.04 2.34 1.61 2fa3A1 LYS 230 H -0.01 0.49 -0.11 -0.55 8.42 8.23 2fa3A1 LYS 230 HA -0.03 -0.02 0.48 -0.75 4.32 4.00 2fa3A1 LYS 230 HB2 -0.01 0.12 0.22 -0.04 1.87 2.16 2fa3A1 LYS 230 HB3 -0.02 -0.07 0.06 -0.04 1.79 1.73 2fa3A1 LYS 230 HG2 -0.02 -0.06 0.06 -0.04 1.46 1.41 2fa3A1 LYS 230 HG3 -0.01 0.05 0.05 -0.04 1.46 1.51 2fa3A1 LYS 230 HD2 -0.02 -0.03 0.02 -0.04 1.69 1.63 2fa3A1 LYS 230 HD3 -0.02 -0.05 0.00 -0.04 1.68 1.58 2fa3A1 LYS 230 HE2 -0.01 0.05 0.03 -0.04 2.99 3.03 2fa3A1 LYS 230 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.91 2fa3A1 LEU 231 H -0.05 0.61 0.06 -0.55 8.37 8.45 2fa3A1 LEU 231 HA -0.06 -0.02 0.28 -0.75 4.35 3.80 2fa3A1 LEU 231 HB2 -0.03 0.12 0.14 -0.04 1.64 1.83 2fa3A1 LEU 231 HB3 -0.08 -0.03 -0.02 -0.04 1.64 1.47 2fa3A1 LEU 231 HG -0.02 -0.00 0.05 -0.04 1.64 1.63 2fa3A1 LEU 231 HD13 0.00 -0.01 -0.00 -0.04 0.93 0.88 2fa3A1 LEU 231 HD23 0.02 -0.03 -0.03 -0.04 0.89 0.81 2fa3A1 GLU 232 H -0.34 0.76 0.03 -0.55 8.60 8.49 2fa3A1 GLU 232 HA -0.18 0.17 0.82 -0.75 4.29 4.35 2fa3A1 GLU 232 HB2 -1.28 0.05 0.06 -0.04 2.09 0.88 2fa3A1 GLU 232 HB3 -0.41 -0.05 0.07 -0.04 1.99 1.56 2fa3A1 GLU 232 HG2 -0.16 0.06 -0.15 -0.04 2.34 2.06 2fa3A1 GLU 232 HG3 -0.29 -0.05 -0.14 -0.04 2.34 1.82 2fa3A1 GLY 233 H -0.18 0.37 0.00 -0.55 8.43 8.08 2fa3A1 GLY 233 HA2 -0.06 0.14 0.34 -0.51 4.01 3.91 2fa3A1 GLY 233 HA3 -0.07 0.03 0.37 -0.51 4.01 3.84 2fa3A1 LYS 234 H -0.12 0.20 -0.11 -0.55 8.42 7.83 2fa3A1 LYS 234 HA 0.02 0.10 0.70 -0.75 4.32 4.39 2fa3A1 LYS 234 HB2 0.09 0.01 -0.04 -0.04 1.87 1.89 2fa3A1 LYS 234 HB3 0.02 0.07 -0.13 -0.04 1.79 1.71 2fa3A1 LYS 234 HG2 -0.13 -0.06 -0.33 -0.04 1.46 0.91 2fa3A1 LYS 234 HG3 0.29 -0.02 -0.32 -0.04 1.46 1.37 2fa3A1 LYS 234 HD2 0.10 -0.03 -0.11 -0.04 1.69 1.62 2fa3A1 LYS 234 HD3 0.07 -0.04 -0.10 -0.04 1.68 1.57 2fa3A1 LYS 234 HE2 -0.02 -0.03 -0.12 -0.04 2.99 2.78 2fa3A1 LYS 234 HE3 -0.09 0.41 -0.07 -0.04 2.99 3.21 2fa3A1 GLU 235 H 0.07 0.13 0.07 -0.55 8.60 8.32 2fa3A1 GLU 235 HA 0.14 0.06 0.62 -0.75 4.29 4.35 2fa3A1 GLU 235 HB2 0.05 -0.07 0.08 -0.04 2.09 2.11 2fa3A1 GLU 235 HB3 0.05 0.08 -0.07 -0.04 1.99 2.01 2fa3A1 GLU 235 HG2 0.03 -0.01 0.02 -0.04 2.34 2.34 2fa3A1 GLU 235 HG3 0.02 -0.01 0.05 -0.04 2.34 2.36 2fa3A1 PHE 236 H 0.30 0.14 0.12 -0.55 8.34 8.35 2fa3A1 PHE 236 HA -0.16 0.07 0.53 -0.75 4.62 4.31 2fa3A1 PHE 236 HB2 -0.25 0.06 0.11 -0.04 3.15 3.03 2fa3A1 PHE 236 HB3 -0.26 -0.06 0.05 -0.04 3.06 2.75 2fa3A1 PHE 236 HD2 -1.38 -0.04 -0.24 -0.04 7.28 5.58 2fa3A1 PHE 236 HE2 -0.05 0.01 -0.19 -0.04 7.38 7.11 2fa3A1 PHE 236 HZ -0.07 -0.00 -0.24 -0.04 7.32 6.96 2fa3A1 SER 237 H -0.58 0.24 0.16 -0.55 8.46 7.73 2fa3A1 SER 237 HA 0.05 0.22 0.51 -0.75 4.49 4.51 2fa3A1 SER 237 HB2 -0.05 -0.04 -0.03 -0.04 3.95 3.78 2fa3A1 SER 237 HB3 -0.05 0.05 -0.25 -0.04 3.93 3.64 2fa3A1 ILE 238 H -0.11 0.18 0.03 -0.55 8.25 7.80 2fa3A1 ILE 238 HA 0.07 0.11 0.14 -0.75 4.18 3.75 2fa3A1 ILE 238 HB -0.26 -0.04 0.03 -0.04 1.89 1.58 2fa3A1 ILE 238 HG12 -0.66 0.01 -0.06 -0.04 1.49 0.74 2fa3A1 ILE 238 HG13 -0.64 0.05 -0.03 -0.04 1.21 0.54 2fa3A1 ILE 238 HG23 -0.47 0.01 -0.10 -0.04 0.93 0.33 2fa3A1 ILE 238 HD13 -0.60 0.00 -0.23 -0.04 0.88 0.01 2fa3A1 ASN 239 H -0.11 -0.04 -0.53 -0.55 8.53 7.30 2fa3A1 ASN 239 HA 0.05 0.21 0.58 -0.75 4.76 4.85 2fa3A1 ASN 239 HB2 -0.05 0.00 -0.05 -0.04 2.88 2.74 2fa3A1 ASN 239 HB3 0.01 0.05 0.09 -0.04 2.79 2.89 2fa3A1 ASN 239 HD21 0.07 -0.08 0.15 -0.04 7.03 7.13 2fa3A1 ASN 239 HD22 0.01 0.20 0.09 -0.04 7.74 8.00 2fa3A1 ASP 240 H -0.38 0.48 -0.28 -0.55 8.40 7.67 2fa3A1 ASP 240 HA -0.16 0.17 0.46 -0.75 4.63 4.34 2fa3A1 ASP 240 HB2 -1.73 0.09 0.09 -0.04 2.71 1.11 2fa3A1 ASP 240 HB3 -0.60 0.01 0.13 -0.04 2.70 2.20 2fa3A1 ALA 241 H -0.06 0.32 -0.50 -0.55 8.40 7.62 2fa3A1 ALA 241 HA -0.08 0.08 0.66 -0.75 4.34 4.24 2fa3A1 ALA 241 HB3 -0.30 0.03 -0.09 -0.04 1.41 1.00 2fa3A1 ASP 242 H -0.12 0.34 0.33 -0.55 8.40 8.40 2fa3A1 ASP 242 HA -0.25 0.12 0.63 -0.75 4.63 4.38 2fa3A1 ASP 242 HB2 -0.22 0.01 0.08 -0.04 2.71 2.53 2fa3A1 ASP 242 HB3 -0.44 0.03 0.13 -0.04 2.70 2.37 2fa3A1 TYR 243 H -0.22 0.24 -0.01 -0.55 8.29 7.75 2fa3A1 TYR 243 HA 0.02 0.23 0.91 -0.75 4.56 4.96 2fa3A1 TYR 243 HB2 -0.08 -0.15 -0.03 -0.04 3.06 2.76 2fa3A1 TYR 243 HB3 -0.05 0.05 -0.10 -0.04 2.98 2.84 2fa3A1 TYR 243 HD2 -0.03 0.02 -0.11 -0.04 7.15 6.98 2fa3A1 TYR 243 HE2 -0.03 0.09 -0.04 -0.04 6.85 6.82 2fa3A1 PHE 244 H 0.34 0.52 0.20 -0.55 8.34 8.85 2fa3A1 PHE 244 HA -0.09 0.19 0.88 -0.75 4.62 4.85 2fa3A1 PHE 244 HB2 0.40 -0.02 0.04 -0.04 3.15 3.53 2fa3A1 PHE 244 HB3 -0.30 -0.03 -0.06 -0.04 3.06 2.63 2fa3A1 PHE 244 HD2 0.16 0.00 -0.14 -0.04 7.28 7.26 2fa3A1 PHE 244 HE2 0.22 0.15 -0.11 -0.04 7.38 7.60 2fa3A1 PHE 244 HZ 0.27 -0.02 -0.19 -0.04 7.32 7.34 2fa3A1 VAL 245 H -0.23 0.68 0.27 -0.55 8.24 8.41 2fa3A1 VAL 245 HA 0.06 0.15 0.81 -0.75 4.13 4.39 2fa3A1 VAL 245 HB -0.11 -0.02 0.09 -0.04 2.12 2.03 2fa3A1 VAL 245 HG13 0.05 -0.01 -0.16 -0.04 0.97 0.81 2fa3A1 VAL 245 HG23 0.05 0.02 -0.24 -0.04 0.95 0.73 2fa3A1 PHE 246 H 0.33 0.22 0.10 -0.55 8.34 8.44 2fa3A1 PHE 246 HA 0.26 0.14 0.99 -0.75 4.62 5.26 2fa3A1 PHE 246 HB2 0.16 0.00 -0.06 -0.04 3.15 3.21 2fa3A1 PHE 246 HB3 0.38 0.03 0.03 -0.04 3.06 3.46 2fa3A1 PHE 246 HD2 0.24 0.01 -0.11 -0.04 7.28 7.37 2fa3A1 PHE 246 HE2 0.12 0.07 -0.19 -0.04 7.38 7.34 2fa3A1 PHE 246 HZ 0.34 -0.01 -0.15 -0.04 7.32 7.46 2fa3A1 HIS 247 H 0.40 0.44 0.27 -0.55 8.41 8.97 2fa3A1 HIS 247 HA 0.12 -0.10 0.60 -0.75 4.63 4.50 2fa3A1 HIS 247 HB2 0.10 -0.05 0.29 -0.04 3.26 3.56 2fa3A1 HIS 247 HB3 0.35 0.02 0.15 -0.04 3.20 3.68 2fa3A1 HIS 247 HD2 0.53 -0.02 -0.08 -0.04 6.97 7.36 2fa3A1 HIS 247 HE1 0.24 -0.11 0.01 -0.04 7.75 7.85 2fa3A1 SER 248 H -0.14 -0.02 -0.06 -0.55 8.46 7.71 2fa3A1 SER 248 HA -0.14 0.24 0.79 -0.75 4.49 4.63 2fa3A1 SER 248 HB2 -0.01 -0.03 0.07 -0.04 3.95 3.94 2fa3A1 SER 248 HB3 -0.03 -0.01 -0.10 -0.04 3.93 3.75 2fa3A1 PRO 249 HA 0.04 -0.04 0.42 -0.51 4.44 4.35 2fa3A1 PRO 249 HB2 0.23 0.07 0.03 -0.04 2.28 2.57 2fa3A1 PRO 249 HB3 0.18 -0.02 0.08 -0.04 2.02 2.21 2fa3A1 PRO 249 HG2 -0.35 0.03 0.02 -0.04 2.03 1.69 2fa3A1 PRO 249 HG3 -0.04 0.01 -0.03 -0.04 2.03 1.92 2fa3A1 PRO 249 HD2 -0.37 0.24 -0.04 -0.04 3.68 3.46 2fa3A1 PRO 249 HD3 -0.78 -0.00 -0.50 -0.04 3.65 2.33 2fa3A1 TYR 250 H -0.41 0.21 -0.04 -0.55 8.29 7.49 2fa3A1 TYR 250 HA -0.05 0.22 0.40 -0.75 4.56 4.38 2fa3A1 TYR 250 HB2 -0.05 0.09 0.07 -0.04 3.06 3.13 2fa3A1 TYR 250 HB3 -0.05 0.18 -0.02 -0.04 2.98 3.05 2fa3A1 TYR 250 HD2 -0.05 0.06 -0.14 -0.04 7.15 6.98 2fa3A1 TYR 250 HE2 -0.06 0.03 -0.04 -0.04 6.85 6.74 2fa3A1 ASN 251 H 0.06 0.29 0.01 -0.55 8.53 8.34 2fa3A1 ASN 251 HA -0.07 -0.02 0.21 -0.75 4.76 4.13 2fa3A1 ASN 251 HB2 0.01 0.03 0.07 -0.04 2.88 2.95 2fa3A1 ASN 251 HB3 0.02 0.12 0.17 -0.04 2.79 3.06 2fa3A1 ASN 251 HD21 0.15 0.00 -0.03 -0.04 7.03 7.11 2fa3A1 ASN 251 HD22 0.04 -0.02 0.01 -0.04 7.74 7.73 2fa3A1 LYS 252 H 0.10 0.57 -0.12 -0.55 8.42 8.42 2fa3A1 LYS 252 HA -0.04 0.08 0.32 -0.75 4.32 3.92 2fa3A1 LYS 252 HB2 0.15 0.15 -0.03 -0.04 1.87 2.10 2fa3A1 LYS 252 HB3 0.27 -0.11 0.01 -0.04 1.79 1.92 2fa3A1 LYS 252 HG2 0.08 -0.05 -0.02 -0.04 1.46 1.43 2fa3A1 LYS 252 HG3 -0.01 -0.13 -0.01 -0.04 1.46 1.27 2fa3A1 LYS 252 HD2 0.02 0.01 -0.20 -0.04 1.69 1.48 2fa3A1 LYS 252 HD3 0.03 0.26 0.14 -0.04 1.68 2.06 2fa3A1 LYS 252 HE2 -0.03 0.02 -0.04 -0.04 2.99 2.90 2fa3A1 LYS 252 HE3 -0.02 -0.06 -0.02 -0.04 2.99 2.85 2fa3A1 LEU 253 H -0.62 0.28 -0.23 -0.55 8.37 7.25 2fa3A1 LEU 253 HA -0.31 0.03 0.46 -0.75 4.35 3.78 2fa3A1 LEU 253 HB2 -1.18 -0.02 0.07 -0.04 1.64 0.46 2fa3A1 LEU 253 HB3 -0.83 0.10 0.07 -0.04 1.64 0.94 2fa3A1 LEU 253 HG -0.76 0.01 -0.11 -0.04 1.64 0.75 2fa3A1 LEU 253 HD13 -0.28 -0.01 0.01 -0.04 0.93 0.61 2fa3A1 LEU 253 HD23 -0.78 -0.01 -0.05 -0.04 0.89 0.01 2fa3A1 VAL 254 H -0.29 0.26 -0.14 -0.55 8.24 7.52 2fa3A1 VAL 254 HA -0.29 0.03 0.48 -0.75 4.13 3.59 2fa3A1 VAL 254 HB -0.03 0.16 0.08 -0.04 2.12 2.30 2fa3A1 VAL 254 HG13 0.06 -0.00 -0.14 -0.04 0.97 0.85 2fa3A1 VAL 254 HG23 -0.04 0.02 -0.08 -0.04 0.95 0.81 2fa3A1 GLN 255 H -0.12 0.50 -0.27 -0.55 8.47 8.04 2fa3A1 GLN 255 HA -0.06 0.02 0.36 -0.75 4.36 3.92 2fa3A1 GLN 255 HB2 -0.14 0.14 0.12 -0.04 2.15 2.23 2fa3A1 GLN 255 HB3 -0.25 -0.05 0.00 -0.04 2.02 1.67 2fa3A1 GLN 255 HG2 -0.30 -0.05 -0.02 -0.04 2.40 1.99 2fa3A1 GLN 255 HG3 -0.11 0.31 0.09 -0.04 2.39 2.63 2fa3A1 GLN 255 HE21 -0.07 0.01 -0.07 -0.04 6.97 6.79 2fa3A1 GLN 255 HE22 -0.06 -0.02 -0.26 -0.04 7.69 7.32 2fa3A1 LYS 256 H -0.15 0.53 -0.02 -0.55 8.42 8.23 2fa3A1 LYS 256 HA -0.09 0.01 0.40 -0.75 4.32 3.88 2fa3A1 LYS 256 HB2 -0.15 0.05 0.16 -0.04 1.87 1.89 2fa3A1 LYS 256 HB3 -0.10 -0.04 -0.05 -0.04 1.79 1.56 2fa3A1 LYS 256 HG2 -0.07 -0.05 -0.01 -0.04 1.46 1.29 2fa3A1 LYS 256 HG3 -0.08 -0.00 0.00 -0.04 1.46 1.34 2fa3A1 LYS 256 HD2 -0.08 0.17 -0.12 -0.04 1.69 1.63 2fa3A1 LYS 256 HD3 -0.06 -0.07 -0.06 -0.04 1.68 1.46 2fa3A1 LYS 256 HE2 -0.05 -0.02 -0.05 -0.04 2.99 2.83 2fa3A1 LYS 256 HE3 -0.02 0.04 -0.06 -0.04 2.99 2.92 2fa3A1 SER 257 H -0.23 0.66 -0.28 -0.55 8.46 8.07 2fa3A1 SER 257 HA -0.10 -0.03 0.16 -0.75 4.49 3.75 2fa3A1 SER 257 HB2 -0.54 0.14 0.10 -0.04 3.95 3.60 2fa3A1 SER 257 HB3 -0.23 -0.06 -0.10 -0.04 3.93 3.50 2fa3A1 PHE 258 H -0.16 0.47 -0.29 -0.55 8.34 7.82 2fa3A1 PHE 258 HA -0.14 0.05 0.43 -0.75 4.62 4.20 2fa3A1 PHE 258 HB2 -0.22 0.06 0.03 -0.04 3.15 2.97 2fa3A1 PHE 258 HB3 0.01 0.09 0.10 -0.04 3.06 3.21 2fa3A1 PHE 258 HD2 0.23 0.02 -0.15 -0.04 7.28 7.34 2fa3A1 PHE 258 HE2 -0.00 0.02 -0.11 -0.04 7.38 7.24 2fa3A1 PHE 258 HZ 0.06 0.04 -0.16 -0.04 7.32 7.22 2fa3A1 ALA 259 H 0.06 0.56 -0.05 -0.55 8.40 8.42 2fa3A1 ALA 259 HA -0.05 0.00 0.40 -0.75 4.34 3.94 2fa3A1 ALA 259 HB3 -0.03 0.04 -0.04 -0.04 1.41 1.34 2fa3A1 ARG 260 H -0.14 0.37 -0.67 -0.55 8.46 7.47 2fa3A1 ARG 260 HA -0.01 -0.03 0.14 -0.75 4.34 3.69 2fa3A1 ARG 260 HB2 -0.05 0.02 -0.03 -0.04 1.90 1.80 2fa3A1 ARG 260 HB3 -0.11 0.22 0.04 -0.04 1.80 1.91 2fa3A1 ARG 260 HG2 -0.01 -0.03 -0.12 -0.04 1.67 1.47 2fa3A1 ARG 260 HG3 0.00 -0.04 -0.17 -0.04 1.67 1.42 2fa3A1 ARG 260 HD2 0.03 0.00 -0.08 -0.04 3.22 3.12 2fa3A1 ARG 260 HD3 0.06 -0.02 -0.10 -0.04 3.22 3.12 2fa3A1 LEU 261 H -0.36 0.38 -0.23 -0.55 8.37 7.62 2fa3A1 LEU 261 HA -0.65 0.02 0.38 -0.75 4.35 3.34 2fa3A1 LEU 261 HB2 -0.83 0.22 0.15 -0.04 1.64 1.14 2fa3A1 LEU 261 HB3 -0.85 -0.07 -0.06 -0.04 1.64 0.63 2fa3A1 LEU 261 HG -0.33 0.15 0.05 -0.04 1.64 1.46 2fa3A1 LEU 261 HD13 -0.63 -0.01 -0.09 -0.04 0.93 0.16 2fa3A1 LEU 261 HD23 -0.94 -0.02 -0.10 -0.04 0.89 -0.21 2fa3A1 LEU 262 H -0.44 0.45 -0.25 -0.55 8.37 7.58 2fa3A1 LEU 262 HA -0.23 -0.05 0.29 -0.75 4.35 3.60 2fa3A1 LEU 262 HB2 -0.33 0.05 0.09 -0.04 1.64 1.41 2fa3A1 LEU 262 HB3 -0.02 0.13 0.12 -0.04 1.64 1.83 2fa3A1 LEU 262 HG -0.03 0.01 -0.09 -0.04 1.64 1.48 2fa3A1 LEU 262 HD13 0.20 -0.01 -0.16 -0.04 0.93 0.92 2fa3A1 LEU 262 HD23 -0.29 -0.00 -0.03 -0.04 0.89 0.52 2fa3A1 TYR 263 H 0.05 0.57 -0.03 -0.55 8.29 8.34 2fa3A1 TYR 263 HA -0.73 -0.04 0.47 -0.75 4.56 3.50 2fa3A1 TYR 263 HB2 -0.11 -0.02 0.05 -0.04 3.06 2.94 2fa3A1 TYR 263 HB3 -0.15 0.11 0.04 -0.04 2.98 2.93 2fa3A1 TYR 263 HD2 -0.47 0.01 -0.06 -0.04 7.15 6.59 2fa3A1 TYR 263 HE2 -0.08 -0.01 -0.08 -0.04 6.85 6.65 2fa3A1 ASN 264 H -0.16 0.59 -0.33 -0.55 8.53 8.09 2fa3A1 ASN 264 HA -0.34 -0.00 0.56 -0.75 4.76 4.23 2fa3A1 ASN 264 HB2 -0.14 0.14 0.16 -0.04 2.88 3.01 2fa3A1 ASN 264 HB3 0.15 -0.05 -0.07 -0.04 2.79 2.78 2fa3A1 ASN 264 HD21 0.01 -0.13 -0.09 -0.04 7.03 6.78 2fa3A1 ASN 264 HD22 -0.13 0.13 -0.19 -0.04 7.74 7.51 2fa3A1 ASP 265 H -0.10 0.54 -0.12 -0.55 8.40 8.17 2fa3A1 ASP 265 HA 0.02 0.03 0.34 -0.75 4.63 4.27 2fa3A1 ASP 265 HB2 -0.07 0.29 0.13 -0.04 2.71 3.03 2fa3A1 ASP 265 HB3 -0.02 -0.15 -0.12 -0.04 2.70 2.38 2fa3A1 PHE 266 H -0.10 0.34 -0.35 -0.55 8.34 7.68 2fa3A1 PHE 266 HA -0.13 0.00 0.46 -0.75 4.62 4.20 2fa3A1 PHE 266 HB2 -0.55 -0.05 0.05 -0.04 3.15 2.56 2fa3A1 PHE 266 HB3 -0.75 0.31 0.20 -0.04 3.06 2.78 2fa3A1 PHE 266 HD2 -0.25 0.00 -0.01 -0.04 7.28 6.99 2fa3A1 PHE 266 HE2 0.07 0.01 -0.06 -0.04 7.38 7.35 2fa3A1 PHE 266 HZ 0.09 -0.02 -0.15 -0.04 7.32 7.20 2fa3A1 LEU 267 H -0.38 0.36 0.04 -0.55 8.37 7.84 2fa3A1 LEU 267 HA -0.53 -0.03 0.32 -0.75 4.35 3.36 2fa3A1 LEU 267 HB2 -0.30 0.19 0.10 -0.04 1.64 1.59 2fa3A1 LEU 267 HB3 -0.24 -0.04 0.03 -0.04 1.64 1.35 2fa3A1 LEU 267 HG -0.86 0.18 0.12 -0.04 1.64 1.04 2fa3A1 LEU 267 HD13 -0.27 -0.03 -0.01 -0.04 0.93 0.58 2fa3A1 LEU 267 HD23 -0.22 -0.02 0.04 -0.04 0.89 0.65 2fa3A1 ARG 268 H -0.19 0.19 -0.88 -0.55 8.46 7.03 2fa3A1 ARG 268 HA -0.13 0.12 0.83 -0.75 4.34 4.40 2fa3A1 ARG 268 HB2 -0.06 -0.04 0.02 -0.04 1.90 1.78 2fa3A1 ARG 268 HB3 -0.06 -0.06 0.12 -0.04 1.80 1.75 2fa3A1 ARG 268 HG2 -0.10 -0.08 -0.20 -0.04 1.67 1.25 2fa3A1 ARG 268 HG3 -0.07 0.46 -0.01 -0.04 1.67 2.00 2fa3A1 ARG 268 HD2 -0.06 -0.05 -0.04 -0.04 3.22 3.03 2fa3A1 ARG 268 HD3 -0.03 -0.03 -0.10 -0.04 3.22 3.02 2fa3A1 ASN 269 H -0.21 1.22 0.25 -0.55 8.53 9.24 2fa3A1 ASN 269 HA -0.08 -0.02 0.41 -0.75 4.76 4.32 2fa3A1 ASN 269 HB2 -0.11 -0.03 -0.17 -0.04 2.88 2.53 2fa3A1 ASN 269 HB3 -0.06 0.04 0.10 -0.04 2.79 2.84 2fa3A1 ASN 269 HD21 -0.01 -0.06 0.05 -0.04 7.03 6.96 2fa3A1 ASN 269 HD22 -0.02 0.00 0.07 -0.04 7.74 7.75 2fa3A1 ALA 270 H -0.04 0.33 -0.20 -0.55 8.40 7.95 2fa3A1 ALA 270 HA -0.00 0.10 0.24 -0.75 4.34 3.92 2fa3A1 ALA 270 HB3 -0.00 -0.04 -0.03 -0.04 1.41 1.30 2fa3A1 SER 271 H -0.00 0.18 -0.01 -0.55 8.46 8.08 2fa3A1 SER 271 HA 0.02 0.17 0.22 -0.75 4.49 4.15 2fa3A1 SER 271 HB2 0.02 0.01 0.20 -0.04 3.95 4.13 2fa3A1 SER 271 HB3 0.02 0.06 0.07 -0.04 3.93 4.03 2fa3A1 SER 272 H 0.03 -0.08 0.13 -0.55 8.46 7.99 2fa3A1 SER 272 HA 0.05 0.13 0.52 -0.75 4.49 4.43 2fa3A1 SER 272 HB2 -0.14 0.03 0.06 -0.04 3.95 3.86 2fa3A1 SER 272 HB3 -0.05 0.02 -0.29 -0.04 3.93 3.56 2fa3A1 ILE 273 H 0.05 0.03 0.09 -0.55 8.25 7.87 2fa3A1 ILE 273 HA 0.12 0.06 0.75 -0.75 4.18 4.36 2fa3A1 ILE 273 HB 0.11 0.21 0.11 -0.04 1.89 2.28 2fa3A1 ILE 273 HG12 0.05 -0.09 -0.36 -0.04 1.49 1.05 2fa3A1 ILE 273 HG13 0.13 0.05 -0.43 -0.04 1.21 0.93 2fa3A1 ILE 273 HG23 0.32 -0.00 -0.08 -0.04 0.93 1.12 2fa3A1 ILE 273 HD13 0.16 0.07 -0.15 -0.04 0.88 0.92 2fa3A1 ASP 274 H 0.10 0.15 -0.02 -0.55 8.40 8.08 2fa3A1 ASP 274 HA 0.07 0.22 0.48 -0.75 4.63 4.65 2fa3A1 ASP 274 HB2 0.05 -0.02 0.16 -0.04 2.71 2.86 2fa3A1 ASP 274 HB3 0.08 0.13 0.05 -0.04 2.70 2.91 2fa3A1 GLU 275 H 0.05 0.18 0.15 -0.55 8.60 8.43 2fa3A1 GLU 275 HA 0.06 0.17 0.33 -0.75 4.29 4.09 2fa3A1 GLU 275 HB2 0.03 0.02 0.02 -0.04 2.09 2.12 2fa3A1 GLU 275 HB3 0.03 0.08 0.10 -0.04 1.99 2.16 2fa3A1 GLU 275 HG2 0.03 0.07 0.10 -0.04 2.34 2.50 2fa3A1 GLU 275 HG3 0.03 -0.10 0.16 -0.04 2.34 2.39 2fa3A1 ALA 276 H 0.04 0.05 -0.18 -0.55 8.40 7.76 2fa3A1 ALA 276 HA 0.02 0.13 0.34 -0.75 4.34 4.07 2fa3A1 ALA 276 HB3 0.01 0.03 0.03 -0.04 1.41 1.44 2fa3A1 ALA 277 H 0.04 0.06 -0.24 -0.55 8.40 7.72 2fa3A1 ALA 277 HA -0.11 0.10 0.60 -0.75 4.34 4.18 2fa3A1 ALA 277 HB3 0.08 0.04 0.06 -0.04 1.41 1.55 2fa3A1 LYS 278 H 0.14 0.48 -0.17 -0.55 8.42 8.32 2fa3A1 LYS 278 HA 0.36 0.01 0.32 -0.75 4.32 4.25 2fa3A1 LYS 278 HB2 0.17 0.13 0.05 -0.04 1.87 2.17 2fa3A1 LYS 278 HB3 0.13 0.14 0.02 -0.04 1.79 2.04 2fa3A1 LYS 278 HG2 0.20 -0.03 -0.06 -0.04 1.46 1.54 2fa3A1 LYS 278 HG3 0.36 -0.03 0.03 -0.04 1.46 1.78 2fa3A1 LYS 278 HD2 0.09 -0.03 -0.02 -0.04 1.69 1.70 2fa3A1 LYS 278 HD3 0.08 -0.01 -0.02 -0.04 1.68 1.70 2fa3A1 LYS 278 HE2 0.07 0.02 0.01 -0.04 2.99 3.05 2fa3A1 LYS 278 HE3 0.14 0.04 -0.05 -0.04 2.99 3.09 2fa3A1 GLU 279 H 0.05 0.15 -0.51 -0.55 8.60 7.75 2fa3A1 GLU 279 HA 0.05 0.03 0.43 -0.75 4.29 4.05 2fa3A1 GLU 279 HB2 0.02 0.00 0.17 -0.04 2.09 2.24 2fa3A1 GLU 279 HB3 -0.00 0.05 0.10 -0.04 1.99 2.09 2fa3A1 GLU 279 HG2 0.01 -0.01 -0.01 -0.04 2.34 2.30 2fa3A1 GLU 279 HG3 0.03 -0.00 0.02 -0.04 2.34 2.34 2fa3A1 LYS 280 H -0.05 0.53 0.06 -0.55 8.42 8.40 2fa3A1 LYS 280 HA -0.05 -0.01 0.35 -0.75 4.32 3.85 2fa3A1 LYS 280 HB2 -0.29 0.01 0.16 -0.04 1.87 1.71 2fa3A1 LYS 280 HB3 -0.17 -0.05 0.08 -0.04 1.79 1.60 2fa3A1 LYS 280 HG2 -0.06 -0.06 0.07 -0.04 1.46 1.37 2fa3A1 LYS 280 HG3 -0.09 0.25 0.15 -0.04 1.46 1.73 2fa3A1 LYS 280 HD2 -0.07 -0.04 -0.01 -0.04 1.69 1.53 2fa3A1 LYS 280 HD3 -0.13 -0.01 0.01 -0.04 1.68 1.51 2fa3A1 LYS 280 HE2 -0.05 -0.02 0.00 -0.04 2.99 2.89 2fa3A1 LYS 280 HE3 -0.06 -0.01 -0.01 -0.04 2.99 2.87 2fa3A1 PHE 281 H -0.10 0.70 -0.26 -0.55 8.34 8.13 2fa3A1 PHE 281 HA -0.08 0.03 0.47 -0.75 4.62 4.29 2fa3A1 PHE 281 HB2 -0.91 0.10 -0.03 -0.04 3.15 2.27 2fa3A1 PHE 281 HB3 -1.92 -0.06 -0.10 -0.04 3.06 0.94 2fa3A1 PHE 281 HD2 -0.28 -0.02 -0.10 -0.04 7.28 6.84 2fa3A1 PHE 281 HE2 -0.09 -0.00 -0.10 -0.04 7.38 7.15 2fa3A1 PHE 281 HZ -0.04 -0.01 -0.10 -0.04 7.32 7.13 2fa3A1 THR 282 H 0.09 0.52 -0.13 -0.55 8.28 8.20 2fa3A1 THR 282 HA 0.33 -0.05 0.16 -0.75 4.39 4.08 2fa3A1 THR 282 HB 0.13 -0.06 0.04 -0.04 4.32 4.38 2fa3A1 THR 282 HG23 0.36 -0.03 0.03 -0.04 1.22 1.54 2fa3A1 PRO 283 HA -0.11 0.02 0.59 -0.51 4.44 4.43 2fa3A1 PRO 283 HB2 -0.71 0.06 -0.05 -0.04 2.28 1.54 2fa3A1 PRO 283 HB3 -0.38 -0.06 0.07 -0.04 2.02 1.61 2fa3A1 PRO 283 HG2 -0.10 0.06 0.03 -0.04 2.03 1.98 2fa3A1 PRO 283 HG3 -0.10 -0.04 0.05 -0.04 2.03 1.90 2fa3A1 PRO 283 HD2 0.02 0.20 -0.50 -0.04 3.68 3.37 2fa3A1 PRO 283 HD3 0.00 0.17 0.05 -0.04 3.65 3.83 2fa3A1 TYR 284 H 0.20 0.55 -0.34 -0.55 8.29 8.15 2fa3A1 TYR 284 HA 0.05 0.12 0.53 -0.75 4.56 4.51 2fa3A1 TYR 284 HB2 0.12 0.18 0.06 -0.04 3.06 3.38 2fa3A1 TYR 284 HB3 0.04 -0.09 0.10 -0.04 2.98 2.99 2fa3A1 TYR 284 HD2 0.01 0.11 0.01 -0.04 7.15 7.25 2fa3A1 TYR 284 HE2 -0.05 0.00 -0.06 -0.04 6.85 6.70 2fa3A1 SER 285 H 0.21 0.41 -0.03 -0.55 8.46 8.51 2fa3A1 SER 285 HA 0.25 0.08 0.34 -0.75 4.49 4.41 2fa3A1 SER 285 HB2 0.11 0.00 0.09 -0.04 3.95 4.10 2fa3A1 SER 285 HB3 0.33 -0.01 0.08 -0.04 3.93 4.29 2fa3A1 SER 286 H 0.09 0.12 -0.44 -0.55 8.46 7.67 2fa3A1 SER 286 HA 0.05 0.20 0.74 -0.75 4.49 4.73 2fa3A1 SER 286 HB2 0.03 0.04 0.03 -0.04 3.95 4.01 2fa3A1 SER 286 HB3 0.03 -0.05 0.11 -0.04 3.93 3.98 2fa3A1 LEU 287 H 0.10 0.46 -0.34 -0.55 8.37 8.05 2fa3A1 LEU 287 HA 0.04 -0.03 0.53 -0.75 4.35 4.14 2fa3A1 LEU 287 HB2 0.08 0.12 0.06 -0.04 1.64 1.86 2fa3A1 LEU 287 HB3 0.03 -0.07 -0.13 -0.04 1.64 1.42 2fa3A1 LEU 287 HG 0.16 0.11 0.06 -0.04 1.64 1.92 2fa3A1 LEU 287 HD13 0.08 -0.01 -0.10 -0.04 0.93 0.86 2fa3A1 LEU 287 HD23 0.07 -0.03 -0.07 -0.04 0.89 0.81 2fa3A1 SER 288 H 0.03 0.06 0.17 -0.55 8.46 8.16 2fa3A1 SER 288 HA 0.02 0.19 0.54 -0.75 4.49 4.48 2fa3A1 SER 288 HB2 0.03 -0.04 0.16 -0.04 3.95 4.06 2fa3A1 SER 288 HB3 0.03 0.14 0.16 -0.04 3.93 4.21 2fa3A1 LEU 289 H 0.02 0.16 0.15 -0.55 8.37 8.16 2fa3A1 LEU 289 HA -0.09 0.21 0.34 -0.75 4.35 4.06 2fa3A1 LEU 289 HB2 0.04 0.02 0.18 -0.04 1.64 1.83 2fa3A1 LEU 289 HB3 0.10 -0.01 0.03 -0.04 1.64 1.72 2fa3A1 LEU 289 HG 0.01 0.06 0.04 -0.04 1.64 1.71 2fa3A1 LEU 289 HD13 0.13 0.00 -0.03 -0.04 0.93 1.00 2fa3A1 LEU 289 HD23 -0.13 0.02 0.01 -0.04 0.89 0.75 2fa3A1 ASP 290 H 0.07 0.10 -0.02 -0.55 8.40 8.01 2fa3A1 ASP 290 HA 0.35 0.08 0.39 -0.75 4.63 4.69 2fa3A1 ASP 290 HB2 0.08 -0.03 0.04 -0.04 2.71 2.75 2fa3A1 ASP 290 HB3 0.11 0.06 -0.02 -0.04 2.70 2.81 2fa3A1 GLU 291 H 0.02 -0.01 -0.44 -0.55 8.60 7.63 2fa3A1 GLU 291 HA 0.03 0.05 0.51 -0.75 4.29 4.12 2fa3A1 GLU 291 HB2 0.01 0.01 0.07 -0.04 2.09 2.15 2fa3A1 GLU 291 HB3 0.02 0.06 -0.04 -0.04 1.99 1.98 2fa3A1 GLU 291 HG2 0.03 0.04 0.04 -0.04 2.34 2.41 2fa3A1 GLU 291 HG3 0.03 -0.04 0.02 -0.04 2.34 2.31 2fa3A1 SER 292 H -0.14 0.53 -0.39 -0.55 8.46 7.92 2fa3A1 SER 292 HA -0.14 0.02 0.35 -0.75 4.49 3.97 2fa3A1 SER 292 HB2 -0.17 -0.02 0.05 -0.04 3.95 3.77 2fa3A1 SER 292 HB3 -0.10 0.15 0.06 -0.04 3.93 4.00 2fa3A1 TYR 293 H -0.24 0.31 -0.17 -0.55 8.29 7.63 2fa3A1 TYR 293 HA -0.04 0.07 0.46 -0.75 4.56 4.30 2fa3A1 TYR 293 HB2 0.01 0.14 0.08 -0.04 3.06 3.25 2fa3A1 TYR 293 HB3 0.00 -0.09 0.04 -0.04 2.98 2.89 2fa3A1 TYR 293 HD2 0.01 -0.03 -0.03 -0.04 7.15 7.06 2fa3A1 TYR 293 HE2 0.02 -0.02 -0.24 -0.04 6.85 6.57 2fa3A1 GLN 294 H 0.04 0.25 -0.55 -0.55 8.47 7.66 2fa3A1 GLN 294 HA 0.05 0.07 0.32 -0.75 4.36 4.05 2fa3A1 GLN 294 HB2 0.07 0.23 0.14 -0.04 2.15 2.55 2fa3A1 GLN 294 HB3 0.03 -0.00 0.05 -0.04 2.02 2.06 2fa3A1 GLN 294 HG2 0.05 -0.03 0.01 -0.04 2.40 2.39 2fa3A1 GLN 294 HG3 0.04 -0.04 0.09 -0.04 2.39 2.43 2fa3A1 GLN 294 HE21 0.07 -0.00 -0.04 -0.04 6.97 6.96 2fa3A1 GLN 294 HE22 0.10 0.06 -0.03 -0.04 7.69 7.78 2fa3A1 SER 295 H -0.05 0.30 -0.38 -0.55 8.46 7.78 2fa3A1 SER 295 HA -0.01 0.15 0.63 -0.75 4.49 4.50 2fa3A1 SER 295 HB2 -0.00 0.14 0.03 -0.04 3.95 4.08 2fa3A1 SER 295 HB3 -0.10 0.11 0.17 -0.04 3.93 4.06 2fa3A1 ARG 296 H -0.01 0.26 0.24 -0.55 8.46 8.40 2fa3A1 ARG 296 HA -0.04 0.09 0.32 -0.75 4.34 3.95 2fa3A1 ARG 296 HB2 -0.01 0.00 0.11 -0.04 1.90 1.96 2fa3A1 ARG 296 HB3 -0.02 0.02 0.08 -0.04 1.80 1.84 2fa3A1 ARG 296 HG2 -0.01 0.01 0.01 -0.04 1.67 1.64 2fa3A1 ARG 296 HG3 -0.01 0.07 0.08 -0.04 1.67 1.78 2fa3A1 ARG 296 HD2 -0.00 0.01 0.02 -0.04 3.22 3.20 2fa3A1 ARG 296 HD3 -0.00 0.01 0.04 -0.04 3.22 3.22 2fa3A1 ASP 297 H -0.00 0.08 -0.19 -0.55 8.40 7.75 2fa3A1 ASP 297 HA -0.01 0.11 0.61 -0.75 4.63 4.59 2fa3A1 ASP 297 HB2 0.15 -0.03 0.03 -0.04 2.71 2.82 2fa3A1 ASP 297 HB3 0.26 0.08 -0.08 -0.04 2.70 2.92 2fa3A1 LEU 298 H -0.18 0.17 -0.22 -0.55 8.37 7.60 2fa3A1 LEU 298 HA -0.86 0.09 0.44 -0.75 4.35 3.26 2fa3A1 LEU 298 HB2 -0.42 -0.06 0.12 -0.04 1.64 1.23 2fa3A1 LEU 298 HB3 -0.35 0.13 0.12 -0.04 1.64 1.49 2fa3A1 LEU 298 HG -0.61 0.01 0.03 -0.04 1.64 1.03 2fa3A1 LEU 298 HD13 -0.89 0.01 -0.01 -0.04 0.93 0.00 2fa3A1 LEU 298 HD23 -0.58 -0.01 -0.02 -0.04 0.89 0.25 2fa3A1 GLU 299 H -0.18 0.42 -0.04 -0.55 8.60 8.26 2fa3A1 GLU 299 HA -0.13 0.05 0.49 -0.75 4.29 3.94 2fa3A1 GLU 299 HB2 -0.09 0.06 0.07 -0.04 2.09 2.10 2fa3A1 GLU 299 HB3 -0.08 0.01 -0.13 -0.04 1.99 1.75 2fa3A1 GLU 299 HG2 -0.08 -0.02 -0.00 -0.04 2.34 2.19 2fa3A1 GLU 299 HG3 -0.10 0.07 -0.02 -0.04 2.34 2.25 2fa3A1 LYS 300 H -0.10 0.40 -0.26 -0.55 8.42 7.91 2fa3A1 LYS 300 HA -0.07 0.01 0.29 -0.75 4.32 3.80 2fa3A1 LYS 300 HB2 -0.05 0.10 0.20 -0.04 1.87 2.08 2fa3A1 LYS 300 HB3 -0.05 -0.02 -0.01 -0.04 1.79 1.67 2fa3A1 LYS 300 HG2 -0.04 -0.03 0.03 -0.04 1.46 1.38 2fa3A1 LYS 300 HG3 -0.05 0.05 0.08 -0.04 1.46 1.51 2fa3A1 LYS 300 HD2 -0.02 -0.01 0.04 -0.04 1.69 1.65 2fa3A1 LYS 300 HD3 -0.02 -0.02 0.00 -0.04 1.68 1.60 2fa3A1 LYS 300 HE2 -0.01 -0.04 -0.05 -0.04 2.99 2.85 2fa3A1 LYS 300 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 2fa3A1 VAL 301 H -0.14 0.56 -0.14 -0.55 8.24 7.97 2fa3A1 VAL 301 HA -0.12 -0.02 0.26 -0.75 4.13 3.49 2fa3A1 VAL 301 HB -0.28 0.07 0.17 -0.04 2.12 2.04 2fa3A1 VAL 301 HG13 -0.33 0.01 -0.14 -0.04 0.97 0.46 2fa3A1 VAL 301 HG23 0.06 0.03 0.05 -0.04 0.95 1.05 2fa3A1 SER 302 H -0.15 0.72 -0.17 -0.55 8.46 8.32 2fa3A1 SER 302 HA -0.03 -0.05 0.24 -0.75 4.49 3.90 2fa3A1 SER 302 HB2 -0.06 0.02 0.09 -0.04 3.95 3.97 2fa3A1 SER 302 HB3 0.07 -0.01 -0.02 -0.04 3.93 3.93 2fa3A1 GLN 303 H -0.08 0.83 -0.04 -0.55 8.47 8.63 2fa3A1 GLN 303 HA -0.03 -0.03 0.27 -0.75 4.36 3.82 2fa3A1 GLN 303 HB2 -0.07 0.11 0.08 -0.04 2.15 2.23 2fa3A1 GLN 303 HB3 -0.08 -0.05 -0.04 -0.04 2.02 1.81 2fa3A1 GLN 303 HG2 -0.09 -0.01 -0.14 -0.04 2.40 2.12 2fa3A1 GLN 303 HG3 -0.07 0.02 -0.02 -0.04 2.39 2.28 2fa3A1 GLN 303 HE21 -0.06 -0.02 -0.10 -0.04 6.97 6.74 2fa3A1 GLN 303 HE22 -0.07 -0.01 -0.18 -0.04 7.69 7.38 2fa3A1 GLN 304 H -0.07 0.52 -0.39 -0.55 8.47 7.98 2fa3A1 GLN 304 HA -0.04 0.00 0.31 -0.75 4.36 3.87 2fa3A1 GLN 304 HB2 -0.06 0.09 0.08 -0.04 2.15 2.21 2fa3A1 GLN 304 HB3 -0.09 0.11 0.13 -0.04 2.02 2.13 2fa3A1 GLN 304 HG2 -0.04 -0.04 -0.08 -0.04 2.40 2.19 2fa3A1 GLN 304 HG3 -0.04 -0.04 0.01 -0.04 2.39 2.28 2fa3A1 GLN 304 HE21 -0.04 -0.02 -0.03 -0.04 6.97 6.84 2fa3A1 GLN 304 HE22 -0.04 -0.02 -0.03 -0.04 7.69 7.56 2fa3A1 LEU 305 H -0.10 0.58 0.08 -0.55 8.37 8.38 2fa3A1 LEU 305 HA -0.03 0.01 0.64 -0.75 4.35 4.22 2fa3A1 LEU 305 HB2 -0.24 0.16 0.14 -0.04 1.64 1.66 2fa3A1 LEU 305 HB3 -0.05 -0.01 0.01 -0.04 1.64 1.55 2fa3A1 LEU 305 HG -0.35 -0.02 0.03 -0.04 1.64 1.26 2fa3A1 LEU 305 HD13 0.01 -0.03 0.07 -0.04 0.93 0.95 2fa3A1 LEU 305 HD23 -0.13 0.01 -0.00 -0.04 0.89 0.72 2fa3A1 ALA 306 H 0.04 0.35 -0.52 -0.55 8.40 7.73 2fa3A1 ALA 306 HA 0.27 0.06 0.38 -0.75 4.34 4.29 2fa3A1 ALA 306 HB3 0.22 0.01 0.04 -0.04 1.41 1.64 2fa3A1 LYS 307 H 0.08 0.38 -0.29 -0.55 8.42 8.03 2fa3A1 LYS 307 HA 0.08 0.02 0.09 -0.75 4.32 3.75 2fa3A1 LYS 307 HB2 0.00 0.19 0.17 -0.04 1.87 2.19 2fa3A1 LYS 307 HB3 0.02 -0.02 -0.00 -0.04 1.79 1.74 2fa3A1 LYS 307 HG2 -0.01 -0.03 0.01 -0.04 1.46 1.39 2fa3A1 LYS 307 HG3 -0.07 -0.03 0.05 -0.04 1.46 1.37 2fa3A1 LYS 307 HD2 -0.06 -0.03 -0.01 -0.04 1.69 1.54 2fa3A1 LYS 307 HD3 -0.07 0.05 -0.02 -0.04 1.68 1.60 2fa3A1 LYS 307 HE2 -0.03 0.07 0.05 -0.04 2.99 3.04 2fa3A1 LYS 307 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.92 2fa3A1 THR 308 H 0.09 0.15 -0.13 -0.55 8.28 7.84 2fa3A1 THR 308 HA 0.03 0.19 0.84 -0.75 4.39 4.70 2fa3A1 THR 308 HB -0.02 0.04 0.05 -0.04 4.32 4.35 2fa3A1 THR 308 HG23 -0.05 0.00 0.05 -0.04 1.22 1.19 2fa3A1 TYR 309 H 0.15 0.10 0.02 -0.55 8.29 8.01 2fa3A1 TYR 309 HA 0.10 0.09 0.56 -0.75 4.56 4.56 2fa3A1 TYR 309 HB2 0.30 0.12 0.18 -0.04 3.06 3.61 2fa3A1 TYR 309 HB3 0.44 0.02 -0.03 -0.04 2.98 3.37 2fa3A1 TYR 309 HD2 0.12 0.07 0.05 -0.04 7.15 7.35 2fa3A1 TYR 309 HE2 0.05 0.02 0.01 -0.04 6.85 6.90 2fa3A1 TYR 310 H 0.37 0.88 -0.00 -0.55 8.29 8.98 2fa3A1 TYR 310 HA -0.57 0.01 0.47 -0.75 4.56 3.71 2fa3A1 TYR 310 HB2 -0.03 -0.01 -0.01 -0.04 3.06 2.96 2fa3A1 TYR 310 HB3 0.01 0.07 -0.08 -0.04 2.98 2.94 2fa3A1 TYR 310 HD2 -0.11 0.06 -0.22 -0.04 7.15 6.84 2fa3A1 TYR 310 HE2 -0.06 0.01 -0.16 -0.04 6.85 6.60 2fa3A1 ASP 311 H 0.11 0.31 -0.55 -0.55 8.40 7.72 2fa3A1 ASP 311 HA 0.03 -0.01 0.56 -0.75 4.63 4.45 2fa3A1 ASP 311 HB2 0.09 0.08 0.17 -0.04 2.71 3.00 2fa3A1 ASP 311 HB3 0.03 0.09 0.09 -0.04 2.70 2.87 2fa3A1 ALA 312 H 0.01 0.30 -0.15 -0.55 8.40 8.01 2fa3A1 ALA 312 HA 0.02 0.11 0.71 -0.75 4.34 4.43 2fa3A1 ALA 312 HB3 -0.00 -0.00 0.13 -0.04 1.41 1.49 2fa3A1 LYS 313 H -0.05 0.48 0.11 -0.55 8.42 8.41 2fa3A1 LYS 313 HA 0.03 0.37 0.73 -0.75 4.32 4.70 2fa3A1 LYS 313 HB2 0.00 0.01 0.04 -0.04 1.87 1.87 2fa3A1 LYS 313 HB3 0.29 -0.18 0.05 -0.04 1.79 1.91 2fa3A1 LYS 313 HG2 0.02 0.29 -0.11 -0.04 1.46 1.62 2fa3A1 LYS 313 HG3 0.11 -0.12 -0.01 -0.04 1.46 1.39 2fa3A1 LYS 313 HD2 0.52 -0.15 -0.04 -0.04 1.69 1.98 2fa3A1 LYS 313 HD3 0.55 0.01 -0.06 -0.04 1.68 2.14 2fa3A1 LYS 313 HE2 0.40 -0.14 -0.01 -0.04 2.99 3.20 2fa3A1 LYS 313 HE3 0.26 0.02 -0.12 -0.04 2.99 3.11 2fa3A1 VAL 314 H -0.29 0.16 -0.13 -0.55 8.24 7.44 2fa3A1 VAL 314 HA -0.09 0.27 1.01 -0.75 4.13 4.56 2fa3A1 VAL 314 HB -1.36 0.07 0.09 -0.04 2.12 0.88 2fa3A1 VAL 314 HG13 -0.11 0.00 -0.09 -0.04 0.97 0.73 2fa3A1 VAL 314 HG23 -0.66 0.01 -0.18 -0.04 0.95 0.07 2fa3A1 GLN 315 H -0.53 0.54 0.23 -0.55 8.47 8.15 2fa3A1 GLN 315 HA -0.20 -0.02 0.37 -0.75 4.36 3.75 2fa3A1 GLN 315 HB2 -0.05 0.01 0.16 -0.04 2.15 2.22 2fa3A1 GLN 315 HB3 -0.05 0.18 0.14 -0.04 2.02 2.25 2fa3A1 GLN 315 HG2 0.07 -0.06 0.08 -0.04 2.40 2.45 2fa3A1 GLN 315 HG3 0.09 -0.01 0.03 -0.04 2.39 2.45 2fa3A1 GLN 315 HE21 0.01 -0.00 -0.06 -0.04 6.97 6.88 2fa3A1 GLN 315 HE22 0.03 -0.02 -0.02 -0.04 7.69 7.64 2fa3A1 PRO 316 HA -0.04 0.04 0.35 -0.51 4.44 4.28 2fa3A1 PRO 316 HB2 -0.16 0.03 -0.11 -0.04 2.28 2.01 2fa3A1 PRO 316 HB3 -0.06 -0.01 0.05 -0.04 2.02 1.96 2fa3A1 PRO 316 HG2 0.09 0.17 -0.10 -0.04 2.03 2.14 2fa3A1 PRO 316 HG3 0.01 0.04 -0.02 -0.04 2.03 2.02 2fa3A1 PRO 316 HD2 -0.03 0.10 -0.55 -0.04 3.68 3.16 2fa3A1 PRO 316 HD3 -0.06 0.13 -0.18 -0.04 3.65 3.50 2fa3A1 THR 317 H -0.08 0.74 -0.62 -0.55 8.28 7.78 2fa3A1 THR 317 HA -0.06 0.15 0.63 -0.75 4.39 4.35 2fa3A1 THR 317 HB 0.01 -0.12 0.07 -0.04 4.32 4.24 2fa3A1 THR 317 HG23 -0.06 0.01 -0.14 -0.04 1.22 0.99 2fa3A1 THR 318 H -0.03 0.40 -0.15 -0.55 8.28 7.96 2fa3A1 THR 318 HA 0.01 0.18 0.67 -0.75 4.39 4.50 2fa3A1 THR 318 HB 0.03 -0.09 0.11 -0.04 4.32 4.32 2fa3A1 THR 318 HG23 0.03 0.04 -0.09 -0.04 1.22 1.15 2fa3A1 LEU 319 H -0.02 0.20 -0.17 -0.55 8.37 7.83 2fa3A1 LEU 319 HA -0.02 0.06 0.20 -0.75 4.35 3.83 2fa3A1 LEU 319 HB2 -0.02 0.08 0.11 -0.04 1.64 1.78 2fa3A1 LEU 319 HB3 -0.07 -0.01 0.01 -0.04 1.64 1.54 2fa3A1 LEU 319 HG 0.00 0.02 0.01 -0.04 1.64 1.63 2fa3A1 LEU 319 HD13 -0.11 0.00 -0.07 -0.04 0.93 0.71 2fa3A1 LEU 319 HD23 -0.03 -0.00 -0.03 -0.04 0.89 0.79 2fa3A1 VAL 320 H -0.04 0.12 -0.15 -0.55 8.24 7.62 2fa3A1 VAL 320 HA -0.14 0.10 0.20 -0.75 4.13 3.53 2fa3A1 VAL 320 HB -0.03 0.08 -0.02 -0.04 2.12 2.12 2fa3A1 VAL 320 HG13 -0.14 0.01 -0.15 -0.04 0.97 0.66 2fa3A1 VAL 320 HG23 -0.06 -0.00 -0.05 -0.04 0.95 0.79 2fa3A1 PRO 321 HA -0.04 0.08 0.44 -0.51 4.44 4.41 2fa3A1 PRO 321 HB2 -0.00 0.08 0.00 -0.04 2.28 2.32 2fa3A1 PRO 321 HB3 -0.01 0.05 0.01 -0.04 2.02 2.03 2fa3A1 PRO 321 HG2 0.02 0.14 0.06 -0.04 2.03 2.21 2fa3A1 PRO 321 HG3 0.02 -0.01 0.04 -0.04 2.03 2.04 2fa3A1 PRO 321 HD2 -0.01 0.05 -0.18 -0.04 3.68 3.50 2fa3A1 PRO 321 HD3 -0.00 0.06 -0.18 -0.04 3.65 3.49 2fa3A1 LYS 322 H -0.03 0.56 -0.32 -0.55 8.42 8.07 2fa3A1 LYS 322 HA -0.02 -0.04 0.51 -0.75 4.32 4.02 2fa3A1 LYS 322 HB2 -0.02 0.23 0.16 -0.04 1.87 2.20 2fa3A1 LYS 322 HB3 -0.02 -0.13 0.14 -0.04 1.79 1.74 2fa3A1 LYS 322 HG2 0.01 0.20 0.20 -0.04 1.46 1.82 2fa3A1 LYS 322 HG3 0.01 -0.07 0.08 -0.04 1.46 1.44 2fa3A1 LYS 322 HD2 0.03 -0.06 0.02 -0.04 1.69 1.64 2fa3A1 LYS 322 HD3 0.01 0.00 -0.01 -0.04 1.68 1.64 2fa3A1 LYS 322 HE2 0.01 -0.07 0.00 -0.04 2.99 2.90 2fa3A1 LYS 322 HE3 0.01 -0.00 0.05 -0.04 2.99 3.01 2fa3A1 GLN 323 H -0.10 0.60 -0.16 -0.55 8.47 8.26 2fa3A1 GLN 323 HA -0.09 -0.03 0.84 -0.75 4.36 4.33 2fa3A1 GLN 323 HB2 -0.17 0.09 0.10 -0.04 2.15 2.13 2fa3A1 GLN 323 HB3 -0.18 -0.03 0.04 -0.04 2.02 1.81 2fa3A1 GLN 323 HG2 -0.06 0.04 -0.04 -0.04 2.40 2.29 2fa3A1 GLN 323 HG3 -0.08 -0.05 -0.03 -0.04 2.39 2.19 2fa3A1 GLN 323 HE21 -0.03 -0.06 -0.03 -0.04 6.97 6.81 2fa3A1 GLN 323 HE22 -0.03 0.01 -0.05 -0.04 7.69 7.57 2fa3A1 VAL 324 H -0.14 0.16 0.05 -0.55 8.24 7.76 2fa3A1 VAL 324 HA -0.24 0.08 0.80 -0.75 4.13 4.01 2fa3A1 VAL 324 HB -0.22 -0.01 -0.03 -0.04 2.12 1.83 2fa3A1 VAL 324 HG13 -0.18 -0.02 -0.06 -0.04 0.97 0.66 2fa3A1 VAL 324 HG23 -0.81 -0.00 -0.19 -0.04 0.95 -0.09 2fa3A1 GLY 325 H -0.08 0.15 0.27 -0.55 8.43 8.23 2fa3A1 GLY 325 HA2 -0.01 0.00 0.38 -0.51 4.01 3.87 2fa3A1 GLY 325 HA3 -0.02 0.42 0.82 -0.51 4.01 4.72 2fa3A1 ASN 326 H 0.05 0.36 0.07 -0.55 8.53 8.46 2fa3A1 ASN 326 HA 0.06 0.01 0.53 -0.75 4.76 4.60 2fa3A1 ASN 326 HB2 0.17 0.36 0.32 -0.04 2.88 3.69 2fa3A1 ASN 326 HB3 0.06 -0.06 0.11 -0.04 2.79 2.85 2fa3A1 ASN 326 HD21 0.55 -0.10 0.03 -0.04 7.03 7.46 2fa3A1 ASN 326 HD22 0.46 0.16 0.06 -0.04 7.74 8.37 2fa3A1 MET 327 H 0.11 0.08 0.10 -0.55 8.47 8.21 2fa3A1 MET 327 HA -0.01 0.26 0.62 -0.75 4.52 4.63 2fa3A1 MET 327 HB2 0.12 -0.08 -0.27 -0.04 2.15 1.88 2fa3A1 MET 327 HB3 0.11 -0.07 -0.14 -0.04 2.03 1.88 2fa3A1 MET 327 HG2 0.03 0.01 -0.43 -0.04 2.63 2.20 2fa3A1 MET 327 HG3 0.01 0.32 -0.49 -0.04 2.56 2.36 2fa3A1 MET 327 HE3 -0.01 -0.01 -0.13 -0.04 2.10 1.91 2fa3A1 TYR 328 H 0.30 0.14 -0.14 -0.55 8.29 8.05 2fa3A1 TYR 328 HA 0.26 0.08 0.27 -0.75 4.56 4.41 2fa3A1 TYR 328 HB2 0.11 0.01 -0.19 -0.04 3.06 2.95 2fa3A1 TYR 328 HB3 0.09 0.07 0.09 -0.04 2.98 3.19 2fa3A1 TYR 328 HD2 0.16 -0.08 -0.05 -0.04 7.15 7.14 2fa3A1 TYR 328 HE2 0.23 0.09 -0.04 -0.04 6.85 7.09 2fa3A1 THR 329 H 0.27 0.17 0.13 -0.55 8.28 8.29 2fa3A1 THR 329 HA 0.11 0.11 0.03 -0.75 4.39 3.88 2fa3A1 THR 329 HB 0.07 -0.14 0.05 -0.04 4.32 4.26 2fa3A1 THR 329 HG23 0.06 0.01 0.06 -0.04 1.22 1.30 2fa3A1 ALA 330 H 0.20 0.58 -0.44 -0.55 8.40 8.19 2fa3A1 ALA 330 HA 0.26 0.09 0.47 -0.75 4.34 4.41 2fa3A1 ALA 330 HB3 0.14 0.06 -0.13 -0.04 1.41 1.45 2fa3A1 SER 331 H 0.26 0.69 -0.51 -0.55 8.46 8.36 2fa3A1 SER 331 HA 0.14 0.14 0.16 -0.75 4.49 4.18 2fa3A1 SER 331 HB2 0.18 -0.29 -0.01 -0.04 3.95 3.79 2fa3A1 SER 331 HB3 0.44 0.18 0.06 -0.04 3.93 4.57 2fa3A1 LEU 332 H 0.21 0.18 -0.10 -0.55 8.37 8.12 2fa3A1 LEU 332 HA 0.04 0.23 0.26 -0.75 4.35 4.12 2fa3A1 LEU 332 HB2 -0.02 -0.04 0.01 -0.04 1.64 1.55 2fa3A1 LEU 332 HB3 -0.41 0.00 -0.07 -0.04 1.64 1.13 2fa3A1 LEU 332 HG -0.74 0.02 -0.46 -0.04 1.64 0.42 2fa3A1 LEU 332 HD13 -0.10 0.03 -0.35 -0.04 0.93 0.47 2fa3A1 LEU 332 HD23 -0.33 -0.00 -0.26 -0.04 0.89 0.25 2fa3A1 TYR 333 H 0.17 0.15 -0.55 -0.55 8.29 7.51 2fa3A1 TYR 333 HA 0.17 0.09 0.37 -0.75 4.56 4.43 2fa3A1 TYR 333 HB2 0.10 0.05 0.01 -0.04 3.06 3.18 2fa3A1 TYR 333 HB3 0.12 0.04 -0.04 -0.04 2.98 3.06 2fa3A1 TYR 333 HD2 0.04 0.10 -0.07 -0.04 7.15 7.18 2fa3A1 TYR 333 HE2 0.06 -0.03 -0.14 -0.04 6.85 6.69 2fa3A1 ALA 334 H 0.18 0.47 -0.17 -0.55 8.40 8.33 2fa3A1 ALA 334 HA 0.14 0.06 0.59 -0.75 4.34 4.38 2fa3A1 ALA 334 HB3 0.08 0.02 -0.00 -0.04 1.41 1.47 2fa3A1 ALA 335 H 0.08 0.54 0.02 -0.55 8.40 8.49 2fa3A1 ALA 335 HA 0.03 0.19 0.63 -0.75 4.34 4.44 2fa3A1 ALA 335 HB3 0.07 0.02 0.13 -0.04 1.41 1.59 2fa3A1 PHE 336 H 0.18 0.53 -0.18 -0.55 8.34 8.32 2fa3A1 PHE 336 HA -0.04 0.05 0.43 -0.75 4.62 4.31 2fa3A1 PHE 336 HB2 -0.05 0.03 0.02 -0.04 3.15 3.11 2fa3A1 PHE 336 HB3 0.08 0.10 0.01 -0.04 3.06 3.21 2fa3A1 PHE 336 HD2 0.03 0.03 -0.17 -0.04 7.28 7.12 2fa3A1 PHE 336 HE2 0.02 0.01 -0.15 -0.04 7.38 7.22 2fa3A1 PHE 336 HZ 0.03 0.02 -0.13 -0.04 7.32 7.19 2fa3A1 ALA 337 H 0.15 0.37 -0.33 -0.55 8.40 8.05 2fa3A1 ALA 337 HA -0.08 0.04 0.52 -0.75 4.34 4.05 2fa3A1 ALA 337 HB3 0.10 0.03 0.05 -0.04 1.41 1.55 2fa3A1 SER 338 H 0.00 0.65 -0.14 -0.55 8.46 8.42 2fa3A1 SER 338 HA -0.01 -0.06 0.45 -0.75 4.49 4.11 2fa3A1 SER 338 HB2 -0.01 0.38 0.24 -0.04 3.95 4.51 2fa3A1 SER 338 HB3 -0.03 -0.07 -0.18 -0.04 3.93 3.61 2fa3A1 LEU 339 H -0.16 0.28 -0.52 -0.55 8.37 7.43 2fa3A1 LEU 339 HA -0.18 0.23 0.45 -0.75 4.35 4.10 2fa3A1 LEU 339 HB2 -0.22 -0.00 -0.10 -0.04 1.64 1.27 2fa3A1 LEU 339 HB3 -0.29 0.06 0.07 -0.04 1.64 1.44 2fa3A1 LEU 339 HG -0.39 -0.02 -0.41 -0.04 1.64 0.78 2fa3A1 LEU 339 HD13 -0.83 -0.01 -0.11 -0.04 0.93 -0.06 2fa3A1 LEU 339 HD23 -0.28 -0.01 -0.17 -0.04 0.89 0.40 2fa3A1 VAL 340 H -0.32 0.40 -0.12 -0.55 8.24 7.65 2fa3A1 VAL 340 HA -0.16 0.03 0.45 -0.75 4.13 3.70 2fa3A1 VAL 340 HB -0.18 0.07 0.12 -0.04 2.12 2.08 2fa3A1 VAL 340 HG13 -0.03 -0.03 -0.06 -0.04 0.97 0.81 2fa3A1 VAL 340 HG23 -0.56 0.02 -0.03 -0.04 0.95 0.34 2fa3A1 HIS 341 H 0.05 0.47 -0.33 -0.55 8.41 8.06 2fa3A1 HIS 341 HA 0.03 0.01 0.39 -0.75 4.63 4.31 2fa3A1 HIS 341 HB2 -0.01 -0.01 0.07 -0.04 3.26 3.28 2fa3A1 HIS 341 HB3 -0.02 0.13 0.17 -0.04 3.20 3.43 2fa3A1 HIS 341 HD2 -0.00 0.06 -0.11 -0.04 6.97 6.87 2fa3A1 HIS 341 HE1 0.02 -0.15 0.04 -0.04 7.75 7.62 2fa3A1 ASN 342 H 0.03 0.42 -0.11 -0.55 8.53 8.32 2fa3A1 ASN 342 HA -0.08 0.01 0.34 -0.75 4.76 4.28 2fa3A1 ASN 342 HB2 -0.06 0.14 0.17 -0.04 2.88 3.10 2fa3A1 ASN 342 HB3 -0.03 -0.07 0.05 -0.04 2.79 2.70 2fa3A1 ASN 342 HD21 0.03 -0.31 0.08 -0.04 7.03 6.79 2fa3A1 ASN 342 HD22 -0.02 0.64 0.25 -0.04 7.74 8.56 2fa3A1 LYS 343 H -0.09 0.45 -0.24 -0.55 8.42 7.99 2fa3A1 LYS 343 HA -0.13 0.21 0.94 -0.75 4.32 4.58 2fa3A1 LYS 343 HB2 -0.23 0.18 0.03 -0.04 1.87 1.81 2fa3A1 LYS 343 HB3 -0.08 -0.07 0.10 -0.04 1.79 1.70 2fa3A1 LYS 343 HG2 -0.07 0.04 -0.46 -0.04 1.46 0.93 2fa3A1 LYS 343 HG3 -0.12 0.03 -0.10 -0.04 1.46 1.23 2fa3A1 LYS 343 HD2 0.16 0.09 -0.02 -0.04 1.69 1.88 2fa3A1 LYS 343 HD3 0.05 -0.07 0.00 -0.04 1.68 1.62 2fa3A1 LYS 343 HE2 -0.02 0.03 -0.02 -0.04 2.99 2.93 2fa3A1 LYS 343 HE3 0.03 0.01 -0.01 -0.04 2.99 2.98 2fa3A1 HIS 344 H -0.13 0.36 -0.19 -0.55 8.41 7.90 2fa3A1 HIS 344 HA -0.06 0.05 0.13 -0.75 4.63 3.99 2fa3A1 HIS 344 HB2 -0.02 -0.17 -0.08 -0.04 3.26 2.95 2fa3A1 HIS 344 HB3 -0.06 0.41 0.18 -0.04 3.20 3.69 2fa3A1 HIS 344 HD2 -0.01 -0.11 -0.25 -0.04 6.97 6.56 2fa3A1 HIS 344 HE1 -0.10 0.02 0.03 -0.04 7.75 7.66 2fa3A1 SER 345 H -0.50 0.16 -0.35 -0.55 8.46 7.23 2fa3A1 SER 345 HA -0.02 0.07 0.53 -0.75 4.49 4.31 2fa3A1 SER 345 HB2 -0.23 0.05 -0.00 -0.04 3.95 3.73 2fa3A1 SER 345 HB3 -0.09 0.02 0.07 -0.04 3.93 3.88 2fa3A1 ASP 346 H -0.08 0.40 -0.23 -0.55 8.40 7.95 2fa3A1 ASP 346 HA 0.00 0.19 0.87 -0.75 4.63 4.94 2fa3A1 ASP 346 HB2 -0.02 -0.09 0.00 -0.04 2.71 2.57 2fa3A1 ASP 346 HB3 0.04 0.09 0.04 -0.04 2.70 2.84 2fa3A1 LEU 347 H 0.02 0.17 -0.35 -0.55 8.37 7.66 2fa3A1 LEU 347 HA 0.10 0.13 0.12 -0.75 4.35 3.94 2fa3A1 LEU 347 HB2 0.04 0.05 0.04 -0.04 1.64 1.73 2fa3A1 LEU 347 HB3 0.05 -0.08 -0.13 -0.04 1.64 1.45 2fa3A1 LEU 347 HG -0.03 0.34 -0.17 -0.04 1.64 1.73 2fa3A1 LEU 347 HD13 -0.11 -0.01 -0.22 -0.04 0.93 0.55 2fa3A1 LEU 347 HD23 0.02 0.00 -0.18 -0.04 0.89 0.68 2fa3A1 ALA 348 H 0.05 0.07 -0.11 -0.55 8.40 7.86 2fa3A1 ALA 348 HA 0.06 -0.08 0.24 -0.75 4.34 3.80 2fa3A1 ALA 348 HB3 0.05 0.00 0.01 -0.04 1.41 1.43 2fa3A1 GLY 349 H 0.05 0.38 0.35 -0.55 8.43 8.66 2fa3A1 GLY 349 HA2 0.04 -0.01 0.44 -0.51 4.01 3.98 2fa3A1 GLY 349 HA3 0.04 -0.01 0.44 -0.51 4.01 3.97 2fa3A1 LYS 350 H 0.07 0.34 0.09 -0.55 8.42 8.36 2fa3A1 LYS 350 HA 0.04 0.19 0.95 -0.75 4.32 4.75 2fa3A1 LYS 350 HB2 0.13 -0.06 0.01 -0.04 1.87 1.90 2fa3A1 LYS 350 HB3 0.08 -0.15 0.09 -0.04 1.79 1.77 2fa3A1 LYS 350 HG2 0.07 0.15 -0.29 -0.04 1.46 1.35 2fa3A1 LYS 350 HG3 0.14 -0.02 -0.00 -0.04 1.46 1.53 2fa3A1 LYS 350 HD2 -0.00 -0.11 0.02 -0.04 1.69 1.56 2fa3A1 LYS 350 HD3 0.02 -0.01 -0.04 -0.04 1.68 1.61 2fa3A1 LYS 350 HE2 0.06 0.32 0.07 -0.04 2.99 3.40 2fa3A1 LYS 350 HE3 0.01 -0.13 0.01 -0.04 2.99 2.84 2fa3A1 ARG 351 H 0.01 0.11 0.23 -0.55 8.46 8.26 2fa3A1 ARG 351 HA 0.03 0.36 1.24 -0.75 4.34 5.21 2fa3A1 ARG 351 HB2 0.04 0.05 0.08 -0.04 1.90 2.03 2fa3A1 ARG 351 HB3 -0.00 -0.07 0.27 -0.04 1.80 1.96 2fa3A1 ARG 351 HG2 -0.06 -0.10 -0.27 -0.04 1.67 1.19 2fa3A1 ARG 351 HG3 0.00 0.06 -0.02 -0.04 1.67 1.68 2fa3A1 ARG 351 HD2 0.08 0.35 0.17 -0.04 3.22 3.78 2fa3A1 ARG 351 HD3 0.11 -0.09 -0.07 -0.04 3.22 3.13 2fa3A1 VAL 352 H 0.01 0.47 0.23 -0.55 8.24 8.41 2fa3A1 VAL 352 HA -0.02 0.21 0.96 -0.75 4.13 4.52 2fa3A1 VAL 352 HB 0.06 -0.04 0.04 -0.04 2.12 2.14 2fa3A1 VAL 352 HG13 0.09 -0.00 -0.25 -0.04 0.97 0.77 2fa3A1 VAL 352 HG23 0.17 0.01 -0.20 -0.04 0.95 0.89 2fa3A1 VAL 353 H -0.29 0.68 0.33 -0.55 8.24 8.41 2fa3A1 VAL 353 HA -0.24 0.17 0.90 -0.75 4.13 4.20 2fa3A1 VAL 353 HB -0.72 0.11 0.17 -0.04 2.12 1.63 2fa3A1 VAL 353 HG13 0.05 -0.03 -0.18 -0.04 0.97 0.77 2fa3A1 VAL 353 HG23 -0.12 -0.01 -0.17 -0.04 0.95 0.61 2fa3A1 MET 354 H -0.46 1.04 0.49 -0.55 8.47 8.99 2fa3A1 MET 354 HA -0.35 0.26 1.03 -0.75 4.52 4.70 2fa3A1 MET 354 HB2 -2.12 -0.00 0.04 -0.04 2.15 0.03 2fa3A1 MET 354 HB3 -0.86 -0.08 -0.11 -0.04 2.03 0.95 2fa3A1 MET 354 HG2 -0.47 0.03 -0.49 -0.04 2.63 1.66 2fa3A1 MET 354 HG3 -0.68 -0.02 -0.22 -0.04 2.56 1.60 2fa3A1 MET 354 HE3 -0.43 -0.01 -0.20 -0.04 2.10 1.41 2fa3A1 PHE 355 H -0.12 0.70 0.36 -0.55 8.34 8.73 2fa3A1 PHE 355 HA -0.05 0.29 1.26 -0.75 4.62 5.36 2fa3A1 PHE 355 HB2 -0.03 0.04 -0.02 -0.04 3.15 3.10 2fa3A1 PHE 355 HB3 -0.03 -0.03 0.16 -0.04 3.06 3.12 2fa3A1 PHE 355 HD2 0.21 -0.03 -0.08 -0.04 7.28 7.35 2fa3A1 PHE 355 HE2 -0.56 -0.03 -0.17 -0.04 7.38 6.58 2fa3A1 PHE 355 HZ -0.27 -0.00 -0.16 -0.04 7.32 6.85 2fa3A1 SER 356 H -0.09 0.79 0.28 -0.55 8.46 8.90 2fa3A1 SER 356 HA -0.15 0.08 1.08 -0.75 4.49 4.74 2fa3A1 SER 356 HB2 0.08 -0.00 0.01 -0.04 3.95 4.00 2fa3A1 SER 356 HB3 0.11 0.07 0.15 -0.04 3.93 4.22 2fa3A1 TYR 357 H -0.14 0.16 0.27 -0.55 8.29 8.03 2fa3A1 TYR 357 HA -0.28 0.27 1.10 -0.75 4.56 4.90 2fa3A1 TYR 357 HB2 -0.77 0.06 -0.19 -0.04 3.06 2.12 2fa3A1 TYR 357 HB3 -0.10 -0.07 -0.01 -0.04 2.98 2.76 2fa3A1 TYR 357 HD2 0.00 0.01 -0.16 -0.04 7.15 6.96 2fa3A1 TYR 357 HE2 0.04 -0.01 -0.19 -0.04 6.85 6.65 2fa3A1 GLY 358 H -1.41 0.38 0.27 -0.55 8.43 7.12 2fa3A1 GLY 358 HA2 -0.36 -0.03 0.73 -0.51 4.01 3.83 2fa3A1 GLY 358 HA3 -0.33 0.18 0.44 -0.51 4.01 3.79 2fa3A1 SER 359 H -0.31 0.09 0.14 -0.55 8.46 7.83 2fa3A1 SER 359 HA -0.13 0.05 0.44 -0.75 4.49 4.10 2fa3A1 SER 359 HB2 0.01 0.12 0.12 -0.04 3.95 4.16 2fa3A1 SER 359 HB3 0.20 -0.18 0.17 -0.04 3.93 4.09 2fa3A1 GLY 360 H 0.01 -0.01 0.13 -0.55 8.43 8.01 2fa3A1 GLY 360 HA2 -0.13 0.19 0.49 -0.51 4.01 4.05 2fa3A1 GLY 360 HA3 -0.08 0.16 0.68 -0.51 4.01 4.27 2fa3A1 SER 361 H -0.22 0.34 -0.91 -0.55 8.46 7.13 2fa3A1 SER 361 HA -0.25 0.05 0.22 -0.75 4.49 3.76 2fa3A1 SER 361 HB2 -0.00 -0.19 -0.49 -0.04 3.95 3.23 2fa3A1 SER 361 HB3 -0.07 0.21 0.10 -0.04 3.93 4.12 2fa3A1 THR 362 H -0.56 0.63 0.29 -0.55 8.28 8.09 2fa3A1 THR 362 HA -0.40 0.18 0.82 -0.75 4.39 4.24 2fa3A1 THR 362 HB -0.92 0.02 0.00 -0.04 4.32 3.38 2fa3A1 THR 362 HG23 -0.24 -0.00 -0.14 -0.04 1.22 0.80 2fa3A1 ALA 363 H -0.35 0.39 0.24 -0.55 8.40 8.14 2fa3A1 ALA 363 HA -0.19 0.16 0.78 -0.75 4.34 4.35 2fa3A1 ALA 363 HB3 0.11 -0.01 -0.02 -0.04 1.41 1.45 2fa3A1 THR 364 H 0.13 0.49 0.27 -0.55 8.28 8.62 2fa3A1 THR 364 HA 0.21 0.24 0.96 -0.75 4.39 5.05 2fa3A1 THR 364 HB 0.31 -0.12 0.03 -0.04 4.32 4.50 2fa3A1 THR 364 HG23 0.24 0.01 -0.28 -0.04 1.22 1.15 2fa3A1 MET 365 H 0.28 0.47 0.34 -0.55 8.47 9.01 2fa3A1 MET 365 HA 0.26 0.30 1.16 -0.75 4.52 5.49 2fa3A1 MET 365 HB2 0.35 -0.09 0.06 -0.04 2.15 2.43 2fa3A1 MET 365 HB3 0.17 0.01 0.08 -0.04 2.03 2.26 2fa3A1 MET 365 HG2 0.06 0.04 -0.13 -0.04 2.63 2.56 2fa3A1 MET 365 HG3 0.15 0.06 -0.04 -0.04 2.56 2.69 2fa3A1 MET 365 HE3 0.01 -0.01 -0.11 -0.04 2.10 1.94 2fa3A1 PHE 366 H -0.18 0.67 0.42 -0.55 8.34 8.70 2fa3A1 PHE 366 HA 0.02 0.28 0.89 -0.75 4.62 5.06 2fa3A1 PHE 366 HB2 0.06 0.06 0.08 -0.04 3.15 3.31 2fa3A1 PHE 366 HB3 0.08 0.01 -0.31 -0.04 3.06 2.80 2fa3A1 PHE 366 HD2 -0.15 0.06 -0.30 -0.04 7.28 6.86 2fa3A1 PHE 366 HE2 -0.21 -0.04 -0.18 -0.04 7.38 6.90 2fa3A1 PHE 366 HZ 0.08 -0.05 -0.18 -0.04 7.32 7.13 2fa3A1 SER 367 H 0.17 0.34 0.29 -0.55 8.46 8.71 2fa3A1 SER 367 HA -0.15 0.22 1.02 -0.75 4.49 4.82 2fa3A1 SER 367 HB2 -0.03 -0.03 -0.11 -0.04 3.95 3.73 2fa3A1 SER 367 HB3 0.03 0.01 0.12 -0.04 3.93 4.05 2fa3A1 LEU 368 H -0.10 0.56 0.36 -0.55 8.37 8.65 2fa3A1 LEU 368 HA -0.13 0.24 1.01 -0.75 4.35 4.72 2fa3A1 LEU 368 HB2 -0.11 0.05 0.10 -0.04 1.64 1.64 2fa3A1 LEU 368 HB3 -0.10 -0.02 -0.17 -0.04 1.64 1.30 2fa3A1 LEU 368 HG -0.33 -0.03 -0.36 -0.04 1.64 0.88 2fa3A1 LEU 368 HD13 -0.37 -0.02 -0.20 -0.04 0.93 0.30 2fa3A1 LEU 368 HD23 -0.75 0.02 -0.28 -0.04 0.89 -0.16 2fa3A1 ARG 369 H -0.00 0.71 0.29 -0.55 8.46 8.90 2fa3A1 ARG 369 HA 0.04 0.27 1.10 -0.75 4.34 5.00 2fa3A1 ARG 369 HB2 0.04 -0.04 0.05 -0.04 1.90 1.91 2fa3A1 ARG 369 HB3 0.04 -0.01 0.05 -0.04 1.80 1.84 2fa3A1 ARG 369 HG2 0.05 0.01 -0.01 -0.04 1.67 1.68 2fa3A1 ARG 369 HG3 0.05 -0.06 -0.05 -0.04 1.67 1.58 2fa3A1 ARG 369 HD2 0.05 -0.07 -0.06 -0.04 3.22 3.09 2fa3A1 ARG 369 HD3 0.05 0.12 -0.09 -0.04 3.22 3.26 2fa3A1 LEU 370 H 0.06 0.62 0.31 -0.55 8.37 8.82 2fa3A1 LEU 370 HA 0.08 0.25 0.94 -0.75 4.35 4.86 2fa3A1 LEU 370 HB2 0.08 0.08 0.01 -0.04 1.64 1.77 2fa3A1 LEU 370 HB3 0.09 -0.01 0.02 -0.04 1.64 1.70 2fa3A1 LEU 370 HG 0.12 0.00 -0.10 -0.04 1.64 1.62 2fa3A1 LEU 370 HD13 0.13 -0.01 -0.12 -0.04 0.93 0.89 2fa3A1 LEU 370 HD23 0.14 -0.04 -0.28 -0.04 0.89 0.66 2fa3A1 CYS 371 H 0.08 0.62 0.40 -0.55 8.50 9.06 2fa3A1 CYS 371 HA 0.06 -0.18 0.84 -0.75 4.58 4.54 2fa3A1 CYS 371 HB2 0.05 -0.12 0.22 -0.04 2.97 3.07 2fa3A1 CYS 371 HB3 0.05 0.12 -0.44 -0.04 2.97 2.66 2fa3A1 GLU 372 H 0.05 0.15 0.23 -0.55 8.60 8.49 2fa3A1 GLU 372 HA 0.06 -0.01 0.55 -0.75 4.29 4.14 2fa3A1 GLU 372 HB2 0.05 -0.02 0.15 -0.04 2.09 2.23 2fa3A1 GLU 372 HB3 0.05 0.04 0.11 -0.04 1.99 2.14 2fa3A1 GLU 372 HG2 0.04 0.02 0.01 -0.04 2.34 2.37 2fa3A1 GLU 372 HG3 0.04 0.02 -0.08 -0.04 2.34 2.27 2fa3A1 ASN 373 H 0.07 0.14 0.25 -0.55 8.53 8.44 2fa3A1 ASN 373 HA 0.07 0.05 0.68 -0.75 4.76 4.81 2fa3A1 ASN 373 HB2 0.09 0.07 -0.63 -0.04 2.88 2.37 2fa3A1 ASN 373 HB3 0.11 0.12 0.00 -0.04 2.79 2.99 2fa3A1 ASN 373 HD21 0.13 0.47 0.01 -0.04 7.03 7.60 2fa3A1 ASN 373 HD22 0.10 -0.08 -0.52 -0.04 7.74 7.20 2fa3A1 GLN 374 H 0.08 0.15 0.12 -0.55 8.47 8.27 2fa3A1 GLN 374 HA 0.04 -0.07 0.26 -0.75 4.36 3.84 2fa3A1 GLN 374 HB2 0.05 0.03 0.11 -0.04 2.15 2.30 2fa3A1 GLN 374 HB3 0.02 0.21 0.05 -0.04 2.02 2.25 2fa3A1 GLN 374 HG2 0.03 0.02 0.05 -0.04 2.40 2.46 2fa3A1 GLN 374 HG3 0.03 -0.06 0.05 -0.04 2.39 2.37 2fa3A1 GLN 374 HE21 0.05 0.01 0.04 -0.04 6.97 7.03 2fa3A1 GLN 374 HE22 0.04 0.02 0.04 -0.04 7.69 7.74 2fa3A1 SER 375 H 0.02 0.04 0.17 -0.55 8.46 8.14 2fa3A1 SER 375 HA 0.02 -0.02 0.47 -0.75 4.49 4.21 2fa3A1 SER 375 HB2 -0.01 -0.02 0.14 -0.04 3.95 4.02 2fa3A1 SER 375 HB3 -0.03 0.10 0.04 -0.04 3.93 4.00 2fa3A1 PRO 376 HA -0.02 -0.05 0.40 -0.51 4.44 4.25 2fa3A1 PRO 376 HB2 0.01 0.05 0.14 -0.04 2.28 2.44 2fa3A1 PRO 376 HB3 -0.11 0.03 0.12 -0.04 2.02 2.02 2fa3A1 PRO 376 HG2 -1.85 0.05 -0.03 -0.04 2.03 0.16 2fa3A1 PRO 376 HG3 -0.52 0.12 0.07 -0.04 2.03 1.66 2fa3A1 PRO 376 HD2 -0.44 0.12 0.13 -0.04 3.68 3.45 2fa3A1 PRO 376 HD3 -0.23 0.07 0.31 -0.04 3.65 3.76 2fa3A1 PHE 377 H -0.03 0.47 0.02 -0.55 8.34 8.24 2fa3A1 PHE 377 HA 0.09 0.27 0.89 -0.75 4.62 5.10 2fa3A1 PHE 377 HB2 0.07 0.03 0.17 -0.04 3.15 3.38 2fa3A1 PHE 377 HB3 0.05 0.00 0.19 -0.04 3.06 3.27 2fa3A1 PHE 377 HD2 0.06 0.12 -0.11 -0.04 7.28 7.30 2fa3A1 PHE 377 HE2 0.01 -0.01 -0.08 -0.04 7.38 7.25 2fa3A1 PHE 377 HZ -0.15 -0.01 -0.08 -0.04 7.32 7.05 2fa3A1 SER 378 H 0.21 0.31 -0.04 -0.55 8.46 8.39 2fa3A1 SER 378 HA 0.12 0.24 0.85 -0.75 4.49 4.94 2fa3A1 SER 378 HB2 0.07 -0.09 0.10 -0.04 3.95 3.99 2fa3A1 SER 378 HB3 0.08 0.26 -0.37 -0.04 3.93 3.87 2fa3A1 LEU 379 H 0.09 0.27 0.23 -0.55 8.37 8.41 2fa3A1 LEU 379 HA 0.08 0.10 0.52 -0.75 4.35 4.29 2fa3A1 LEU 379 HB2 0.09 -0.01 0.17 -0.04 1.64 1.85 2fa3A1 LEU 379 HB3 0.09 0.03 0.09 -0.04 1.64 1.81 2fa3A1 LEU 379 HG 0.09 0.09 0.17 -0.04 1.64 1.95 2fa3A1 LEU 379 HD13 0.08 -0.02 -0.04 -0.04 0.93 0.91 2fa3A1 LEU 379 HD23 0.09 0.00 -0.04 -0.04 0.89 0.91 2fa3A1 SER 380 H 0.05 0.11 -0.08 -0.55 8.46 7.99 2fa3A1 SER 380 HA -0.35 0.12 0.50 -0.75 4.49 4.01 2fa3A1 SER 380 HB2 0.00 -0.00 0.01 -0.04 3.95 3.92 2fa3A1 SER 380 HB3 -0.03 0.04 0.03 -0.04 3.93 3.93 2fa3A1 ASN 381 H 0.03 0.11 -0.22 -0.55 8.53 7.90 2fa3A1 ASN 381 HA -0.03 0.07 0.48 -0.75 4.76 4.53 2fa3A1 ASN 381 HB2 0.02 -0.08 0.12 -0.04 2.88 2.90 2fa3A1 ASN 381 HB3 0.10 0.08 0.15 -0.04 2.79 3.08 2fa3A1 ASN 381 HD21 0.03 0.04 0.15 -0.04 7.03 7.21 2fa3A1 ASN 381 HD22 0.18 0.66 0.34 -0.04 7.74 8.88 2fa3A1 ILE 382 H 0.09 0.45 -0.11 -0.55 8.25 8.13 2fa3A1 ILE 382 HA 0.26 0.07 0.53 -0.75 4.18 4.29 2fa3A1 ILE 382 HB 0.11 0.09 0.18 -0.04 1.89 2.23 2fa3A1 ILE 382 HG12 0.29 -0.17 0.17 -0.04 1.49 1.74 2fa3A1 ILE 382 HG13 0.30 0.08 0.15 -0.04 1.21 1.71 2fa3A1 ILE 382 HG23 0.14 -0.01 -0.09 -0.04 0.93 0.93 2fa3A1 ILE 382 HD13 0.14 0.05 -0.19 -0.04 0.88 0.84 2fa3A1 ALA 383 H -0.08 0.40 -0.17 -0.55 8.40 8.01 2fa3A1 ALA 383 HA 0.00 -0.02 0.39 -0.75 4.34 3.96 2fa3A1 ALA 383 HB3 -0.33 0.04 0.12 -0.04 1.41 1.19 2fa3A1 SER 384 H -0.10 0.42 -0.25 -0.55 8.46 7.98 2fa3A1 SER 384 HA -0.04 -0.01 0.49 -0.75 4.49 4.18 2fa3A1 SER 384 HB2 -0.07 -0.05 0.12 -0.04 3.95 3.91 2fa3A1 SER 384 HB3 -0.06 0.07 0.25 -0.04 3.93 4.14 2fa3A1 VAL 385 H -0.07 0.71 0.13 -0.55 8.24 8.45 2fa3A1 VAL 385 HA -0.10 0.00 0.36 -0.75 4.13 3.64 2fa3A1 VAL 385 HB -0.23 0.02 0.20 -0.04 2.12 2.07 2fa3A1 VAL 385 HG13 -0.22 -0.02 -0.17 -0.04 0.97 0.52 2fa3A1 VAL 385 HG23 -0.54 0.02 0.06 -0.04 0.95 0.45 2fa3A1 MET 386 H 0.05 0.57 -0.06 -0.55 8.47 8.48 2fa3A1 MET 386 HA 0.07 -0.04 0.37 -0.75 4.52 4.18 2fa3A1 MET 386 HB2 0.08 0.13 0.09 -0.04 2.15 2.42 2fa3A1 MET 386 HB3 0.08 -0.14 -0.08 -0.04 2.03 1.85 2fa3A1 MET 386 HG2 0.13 -0.17 -0.00 -0.04 2.63 2.55 2fa3A1 MET 386 HG3 0.16 0.21 0.09 -0.04 2.56 2.98 2fa3A1 MET 386 HE3 0.06 0.01 -0.11 -0.04 2.10 2.02 2fa3A1 ASP 387 H 0.04 0.40 -0.41 -0.55 8.40 7.89 2fa3A1 ASP 387 HA 0.06 -0.02 0.38 -0.75 4.63 4.30 2fa3A1 ASP 387 HB2 0.01 0.24 0.06 -0.04 2.71 2.98 2fa3A1 ASP 387 HB3 0.01 0.12 -0.02 -0.04 2.70 2.77 2fa3A1 VAL 388 H 0.09 0.18 -0.08 -0.55 8.24 7.88 2fa3A1 VAL 388 HA 0.01 0.18 0.37 -0.75 4.13 3.93 2fa3A1 VAL 388 HB -0.72 -0.01 0.08 -0.04 2.12 1.43 2fa3A1 VAL 388 HG13 -0.29 -0.00 -0.19 -0.04 0.97 0.44 2fa3A1 VAL 388 HG23 -0.04 0.02 -0.09 -0.04 0.95 0.80 2fa3A1 GLY 389 H 0.08 0.13 -0.13 -0.55 8.43 7.96 2fa3A1 GLY 389 HA2 0.00 0.07 0.32 -0.51 4.01 3.89 2fa3A1 GLY 389 HA3 0.08 0.06 0.27 -0.51 4.01 3.91 2fa3A1 GLY 390 H 0.03 0.10 -0.19 -0.55 8.43 7.83 2fa3A1 GLY 390 HA2 0.01 0.03 0.29 -0.51 4.01 3.83 2fa3A1 GLY 390 HA3 0.00 0.10 0.28 -0.51 4.01 3.88 2fa3A1 LYS 391 H 0.01 0.31 -0.50 -0.55 8.42 7.68 2fa3A1 LYS 391 HA -0.08 0.06 0.34 -0.75 4.32 3.89 2fa3A1 LYS 391 HB2 -0.01 0.09 0.16 -0.04 1.87 2.06 2fa3A1 LYS 391 HB3 -0.36 -0.06 -0.00 -0.04 1.79 1.33 2fa3A1 LYS 391 HG2 -0.18 -0.07 0.03 -0.04 1.46 1.19 2fa3A1 LYS 391 HG3 -0.06 0.01 0.03 -0.04 1.46 1.39 2fa3A1 LYS 391 HD2 -0.05 -0.01 -0.00 -0.04 1.69 1.59 2fa3A1 LYS 391 HD3 -0.23 -0.10 0.03 -0.04 1.68 1.33 2fa3A1 LYS 391 HE2 -0.02 -0.13 0.04 -0.04 2.99 2.83 2fa3A1 LYS 391 HE3 -0.00 0.30 0.08 -0.04 2.99 3.32 2fa3A1 LEU 392 H 0.08 0.55 0.04 -0.55 8.37 8.50 2fa3A1 LEU 392 HA 0.16 0.05 0.47 -0.75 4.35 4.27 2fa3A1 LEU 392 HB2 0.01 0.06 0.13 -0.04 1.64 1.80 2fa3A1 LEU 392 HB3 -0.00 -0.06 0.02 -0.04 1.64 1.56 2fa3A1 LEU 392 HG 0.09 0.07 0.04 -0.04 1.64 1.79 2fa3A1 LEU 392 HD13 -0.09 -0.04 -0.13 -0.04 0.93 0.63 2fa3A1 LEU 392 HD23 -0.13 -0.01 -0.05 -0.04 0.89 0.66 2fa3A1 LYS 393 H 0.01 0.38 -0.44 -0.55 8.42 7.82 2fa3A1 LYS 393 HA -0.02 0.04 0.64 -0.75 4.32 4.23 2fa3A1 LYS 393 HB2 -0.00 0.13 0.10 -0.04 1.87 2.05 2fa3A1 LYS 393 HB3 -0.02 -0.01 -0.04 -0.04 1.79 1.69 2fa3A1 LYS 393 HG2 -0.01 -0.04 0.07 -0.04 1.46 1.44 2fa3A1 LYS 393 HG3 0.00 -0.03 -0.02 -0.04 1.46 1.37 2fa3A1 LYS 393 HD2 0.00 0.01 -0.03 -0.04 1.69 1.63 2fa3A1 LYS 393 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 2fa3A1 LYS 393 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.90 2fa3A1 LYS 393 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 2fa3A1 ALA 394 H -0.03 0.41 -0.26 -0.55 8.40 7.97 2fa3A1 ALA 394 HA -0.11 0.10 0.77 -0.75 4.34 4.35 2fa3A1 ALA 394 HB3 -0.06 -0.01 0.17 -0.04 1.41 1.47 2fa3A1 ARG 395 H -0.07 0.11 -0.50 -0.55 8.46 7.45 2fa3A1 ARG 395 HA -0.06 0.15 0.65 -0.75 4.34 4.32 2fa3A1 ARG 395 HB2 -0.03 0.02 0.06 -0.04 1.90 1.92 2fa3A1 ARG 395 HB3 -0.02 -0.10 0.10 -0.04 1.80 1.74 2fa3A1 ARG 395 HG2 0.14 0.03 0.01 -0.04 1.67 1.81 2fa3A1 ARG 395 HG3 0.12 0.10 0.02 -0.04 1.67 1.87 2fa3A1 ARG 395 HD2 -0.02 -0.06 -0.05 -0.04 3.22 3.05 2fa3A1 ARG 395 HD3 0.09 -0.05 -0.06 -0.04 3.22 3.16 2fa3A1 HIS 396 H 0.03 0.51 0.18 -0.55 8.41 8.59 2fa3A1 HIS 396 HA 0.05 0.07 0.88 -0.75 4.63 4.87 2fa3A1 HIS 396 HB2 0.03 -0.04 -0.01 -0.04 3.26 3.21 2fa3A1 HIS 396 HB3 0.11 -0.06 0.03 -0.04 3.20 3.24 2fa3A1 HIS 396 HD2 0.02 0.14 0.06 -0.04 6.97 7.14 2fa3A1 HIS 396 HE1 0.02 -0.10 -0.00 -0.04 7.75 7.63 2fa3A1 GLU 397 H 0.13 0.11 0.13 -0.55 8.60 8.43 2fa3A1 GLU 397 HA 0.11 0.20 0.60 -0.75 4.29 4.45 2fa3A1 GLU 397 HB2 0.07 0.03 0.10 -0.04 2.09 2.24 2fa3A1 GLU 397 HB3 0.10 -0.05 0.03 -0.04 1.99 2.03 2fa3A1 GLU 397 HG2 0.08 0.01 0.13 -0.04 2.34 2.51 2fa3A1 GLU 397 HG3 0.04 0.03 -0.03 -0.04 2.34 2.34 2fa3A1 TYR 398 H 0.27 0.48 0.46 -0.55 8.29 8.95 2fa3A1 TYR 398 HA 0.11 0.14 0.84 -0.75 4.56 4.90 2fa3A1 TYR 398 HB2 0.36 0.17 0.05 -0.04 3.06 3.59 2fa3A1 TYR 398 HB3 0.22 -0.09 -0.06 -0.04 2.98 3.00 2fa3A1 TYR 398 HD2 0.18 0.04 -0.38 -0.04 7.15 6.96 2fa3A1 TYR 398 HE2 0.13 0.03 -0.10 -0.04 6.85 6.88 2fa3A1 ALA 399 H 0.06 0.13 0.17 -0.55 8.40 8.21 2fa3A1 ALA 399 HA 0.08 0.18 0.64 -0.75 4.34 4.48 2fa3A1 ALA 399 HB3 0.04 0.00 0.16 -0.04 1.41 1.58 2fa3A1 PRO 400 HA 0.03 0.08 0.45 -0.51 4.44 4.49 2fa3A1 PRO 400 HB2 0.00 0.03 0.04 -0.04 2.28 2.32 2fa3A1 PRO 400 HB3 -0.24 0.06 0.06 -0.04 2.02 1.86 2fa3A1 PRO 400 HG2 0.08 0.23 -0.16 -0.04 2.03 2.14 2fa3A1 PRO 400 HG3 -0.01 0.05 -0.08 -0.04 2.03 1.95 2fa3A1 PRO 400 HD2 0.07 0.09 0.25 -0.04 3.68 4.05 2fa3A1 PRO 400 HD3 0.05 0.20 0.27 -0.04 3.65 4.13 2fa3A1 GLU 401 H 0.10 0.09 -0.32 -0.55 8.60 7.92 2fa3A1 GLU 401 HA 0.11 0.11 0.49 -0.75 4.29 4.23 2fa3A1 GLU 401 HB2 0.10 -0.02 0.07 -0.04 2.09 2.21 2fa3A1 GLU 401 HB3 0.06 0.03 -0.09 -0.04 1.99 1.95 2fa3A1 GLU 401 HG2 0.18 0.04 0.02 -0.04 2.34 2.55 2fa3A1 GLU 401 HG3 0.08 0.03 0.01 -0.04 2.34 2.42 2fa3A1 LYS 402 H 0.07 0.17 -0.08 -0.55 8.42 8.02 2fa3A1 LYS 402 HA 0.03 0.06 0.52 -0.75 4.32 4.17 2fa3A1 LYS 402 HB2 -0.08 -0.08 0.20 -0.04 1.87 1.87 2fa3A1 LYS 402 HB3 -0.10 0.06 0.08 -0.04 1.79 1.79 2fa3A1 LYS 402 HG2 -0.10 -0.00 0.05 -0.04 1.46 1.37 2fa3A1 LYS 402 HG3 -0.12 -0.00 0.05 -0.04 1.46 1.35 2fa3A1 LYS 402 HD2 -0.59 -0.05 0.08 -0.04 1.69 1.09 2fa3A1 LYS 402 HD3 -1.26 0.05 0.00 -0.04 1.68 0.43 2fa3A1 LYS 402 HE2 -0.15 -0.02 0.01 -0.04 2.99 2.78 2fa3A1 LYS 402 HE3 -0.20 -0.01 0.03 -0.04 2.99 2.77 2fa3A1 PHE 403 H 0.34 0.40 -0.14 -0.55 8.34 8.39 2fa3A1 PHE 403 HA -0.27 0.02 0.36 -0.75 4.62 3.97 2fa3A1 PHE 403 HB2 -0.04 0.01 -0.05 -0.04 3.15 3.03 2fa3A1 PHE 403 HB3 -0.07 0.07 0.09 -0.04 3.06 3.10 2fa3A1 PHE 403 HD2 -0.85 0.03 -0.07 -0.04 7.28 6.36 2fa3A1 PHE 403 HE2 -0.13 0.02 -0.12 -0.04 7.38 7.11 2fa3A1 PHE 403 HZ -0.06 0.04 -0.13 -0.04 7.32 7.12 2fa3A1 VAL 404 H 0.00 0.60 -0.17 -0.55 8.24 8.13 2fa3A1 VAL 404 HA -0.42 -0.01 0.35 -0.75 4.13 3.30 2fa3A1 VAL 404 HB 0.01 0.10 0.19 -0.04 2.12 2.37 2fa3A1 VAL 404 HG13 -0.01 -0.02 -0.09 -0.04 0.97 0.81 2fa3A1 VAL 404 HG23 -0.05 0.06 0.04 -0.04 0.95 0.96 2fa3A1 GLU 405 H -0.02 0.50 -0.05 -0.55 8.60 8.48 2fa3A1 GLU 405 HA -0.02 -0.03 0.35 -0.75 4.29 3.83 2fa3A1 GLU 405 HB2 0.02 0.13 0.21 -0.04 2.09 2.41 2fa3A1 GLU 405 HB3 0.00 -0.05 -0.05 -0.04 1.99 1.85 2fa3A1 GLU 405 HG2 0.00 -0.04 0.06 -0.04 2.34 2.32 2fa3A1 GLU 405 HG3 0.01 0.08 0.12 -0.04 2.34 2.50 2fa3A1 THR 406 H -0.03 0.73 -0.14 -0.55 8.28 8.30 2fa3A1 THR 406 HA 0.01 -0.07 0.52 -0.75 4.39 4.10 2fa3A1 THR 406 HB -0.19 0.19 0.16 -0.04 4.32 4.44 2fa3A1 THR 406 HG23 -0.02 -0.03 -0.14 -0.04 1.22 0.99 2fa3A1 MET 407 H -0.37 0.72 0.03 -0.55 8.47 8.31 2fa3A1 MET 407 HA -0.16 -0.01 0.37 -0.75 4.52 3.97 2fa3A1 MET 407 HB2 -0.34 0.13 0.20 -0.04 2.15 2.10 2fa3A1 MET 407 HB3 -0.18 -0.08 0.02 -0.04 2.03 1.75 2fa3A1 MET 407 HG2 -1.15 0.14 -0.01 -0.04 2.63 1.57 2fa3A1 MET 407 HG3 -0.76 -0.04 -0.02 -0.04 2.56 1.69 2fa3A1 MET 407 HE3 -0.26 0.01 -0.11 -0.04 2.10 1.70 2fa3A1 LYS 408 H -0.08 0.59 -0.11 -0.55 8.42 8.26 2fa3A1 LYS 408 HA 0.05 -0.04 0.46 -0.75 4.32 4.04 2fa3A1 LYS 408 HB2 -0.01 0.22 0.20 -0.04 1.87 2.24 2fa3A1 LYS 408 HB3 0.06 -0.03 -0.05 -0.04 1.79 1.73 2fa3A1 LYS 408 HG2 0.07 -0.04 0.03 -0.04 1.46 1.48 2fa3A1 LYS 408 HG3 0.01 -0.05 0.04 -0.04 1.46 1.42 2fa3A1 LYS 408 HD2 -0.01 0.04 -0.12 -0.04 1.69 1.56 2fa3A1 LYS 408 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 2fa3A1 LYS 408 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 2fa3A1 LYS 408 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 2fa3A1 LEU 409 H 0.00 0.59 0.02 -0.55 8.37 8.44 2fa3A1 LEU 409 HA -0.01 0.00 0.51 -0.75 4.35 4.11 2fa3A1 LEU 409 HB2 -0.02 -0.01 0.15 -0.04 1.64 1.72 2fa3A1 LEU 409 HB3 0.01 0.14 0.25 -0.04 1.64 1.99 2fa3A1 LEU 409 HG -0.00 0.00 -0.18 -0.04 1.64 1.42 2fa3A1 LEU 409 HD13 -0.08 -0.01 0.02 -0.04 0.93 0.82 2fa3A1 LEU 409 HD23 0.03 -0.03 0.03 -0.04 0.89 0.87 2fa3A1 MET 410 H 0.01 0.67 -0.11 -0.55 8.47 8.49 2fa3A1 MET 410 HA 0.03 -0.04 0.20 -0.75 4.52 3.96 2fa3A1 MET 410 HB2 -0.00 0.15 0.14 -0.04 2.15 2.40 2fa3A1 MET 410 HB3 0.02 -0.07 0.01 -0.04 2.03 1.95 2fa3A1 MET 410 HG2 0.02 0.12 -0.05 -0.04 2.63 2.68 2fa3A1 MET 410 HG3 0.05 0.07 -0.05 -0.04 2.56 2.59 2fa3A1 MET 410 HE3 0.10 0.01 -0.11 -0.04 2.10 2.06 2fa3A1 GLU 411 H 0.04 0.51 -0.18 -0.55 8.60 8.43 2fa3A1 GLU 411 HA -0.07 -0.06 0.46 -0.75 4.29 3.86 2fa3A1 GLU 411 HB2 0.04 0.10 0.22 -0.04 2.09 2.42 2fa3A1 GLU 411 HB3 -0.10 0.05 0.02 -0.04 1.99 1.92 2fa3A1 GLU 411 HG2 -0.05 -0.01 0.08 -0.04 2.34 2.31 2fa3A1 GLU 411 HG3 0.03 -0.06 0.07 -0.04 2.34 2.34 2fa3A1 HIS 412 H 0.15 0.44 -0.28 -0.55 8.41 8.17 2fa3A1 HIS 412 HA -0.03 0.03 0.52 -0.75 4.63 4.40 2fa3A1 HIS 412 HB2 -0.08 0.20 0.19 -0.04 3.26 3.53 2fa3A1 HIS 412 HB3 -0.09 -0.08 0.07 -0.04 3.20 3.05 2fa3A1 HIS 412 HD2 -0.03 -0.02 0.04 -0.04 6.97 6.91 2fa3A1 HIS 412 HE1 -0.01 -0.08 -0.02 -0.04 7.75 7.60 2fa3A1 ARG 413 H 0.01 0.35 -0.20 -0.55 8.46 8.07 2fa3A1 ARG 413 HA -0.27 0.19 0.85 -0.75 4.34 4.35 2fa3A1 ARG 413 HB2 -0.06 -0.00 -0.02 -0.04 1.90 1.78 2fa3A1 ARG 413 HB3 -0.62 -0.06 0.03 -0.04 1.80 1.11 2fa3A1 ARG 413 HG2 -0.25 0.01 -0.30 -0.04 1.67 1.08 2fa3A1 ARG 413 HG3 -0.13 -0.01 -0.15 -0.04 1.67 1.33 2fa3A1 ARG 413 HD2 -0.21 -0.07 -0.09 -0.04 3.22 2.81 2fa3A1 ARG 413 HD3 -0.74 -0.03 -0.11 -0.04 3.22 2.30 2fa3A1 TYR 414 H 0.12 0.33 -0.07 -0.55 8.29 8.12 2fa3A1 TYR 414 HA 0.02 -0.05 0.51 -0.75 4.56 4.29 2fa3A1 TYR 414 HB2 -0.07 0.01 0.13 -0.04 3.06 3.09 2fa3A1 TYR 414 HB3 -0.09 0.11 0.19 -0.04 2.98 3.15 2fa3A1 TYR 414 HD2 -0.06 0.05 -0.02 -0.04 7.15 7.08 2fa3A1 TYR 414 HE2 -0.05 0.03 -0.31 -0.04 6.85 6.48 2fa3A1 GLY 415 H -0.29 0.09 0.24 -0.55 8.43 7.92 2fa3A1 GLY 415 HA2 -0.18 -0.02 0.36 -0.51 4.01 3.67 2fa3A1 GLY 415 HA3 -0.24 0.08 0.48 -0.51 4.01 3.82 2fa3A1 ALA 416 H 0.07 0.32 -0.64 -0.55 8.40 7.60 2fa3A1 ALA 416 HA 0.10 0.09 0.74 -0.75 4.34 4.51 2fa3A1 ALA 416 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 2fa3A1 LYS 417 H 0.02 0.15 0.13 -0.55 8.42 8.17 2fa3A1 LYS 417 HA -0.02 0.17 0.80 -0.75 4.32 4.52 2fa3A1 LYS 417 HB2 -0.42 -0.00 0.15 -0.04 1.87 1.55 2fa3A1 LYS 417 HB3 -1.18 0.03 -0.10 -0.04 1.79 0.51 2fa3A1 LYS 417 HG2 -0.26 -0.01 0.04 -0.04 1.46 1.19 2fa3A1 LYS 417 HG3 -0.21 -0.01 -0.12 -0.04 1.46 1.07 2fa3A1 LYS 417 HD2 -0.46 0.23 0.03 -0.04 1.69 1.45 2fa3A1 LYS 417 HD3 -1.43 -0.01 -0.07 -0.04 1.68 0.14 2fa3A1 LYS 417 HE2 -0.07 -0.01 0.03 -0.04 2.99 2.90 2fa3A1 LYS 417 HE3 -0.09 -0.00 0.01 -0.04 2.99 2.87 2fa3A1 GLU 418 H -0.14 0.32 -0.26 -0.55 8.60 7.97 2fa3A1 GLU 418 HA -0.07 0.09 0.44 -0.75 4.29 4.00 2fa3A1 GLU 418 HB2 -0.06 -0.11 -0.21 -0.04 2.09 1.67 2fa3A1 GLU 418 HB3 0.01 0.13 -0.00 -0.04 1.99 2.08 2fa3A1 GLU 418 HG2 0.01 0.04 0.02 -0.04 2.34 2.36 2fa3A1 GLU 418 HG3 -0.02 -0.15 0.04 -0.04 2.34 2.17 2fa3A1 PHE 419 H -0.46 0.24 0.12 -0.55 8.34 7.68 2fa3A1 PHE 419 HA 0.00 0.12 0.43 -0.75 4.62 4.42 2fa3A1 PHE 419 HB2 0.02 0.01 0.04 -0.04 3.15 3.17 2fa3A1 PHE 419 HB3 0.01 0.14 0.04 -0.04 3.06 3.20 2fa3A1 PHE 419 HD2 0.01 0.12 -0.52 -0.04 7.28 6.85 2fa3A1 PHE 419 HE2 0.02 0.12 -0.30 -0.04 7.38 7.18 2fa3A1 PHE 419 HZ 0.03 0.05 -0.07 -0.04 7.32 7.29 2fa3A1 VAL 420 H 0.16 0.22 0.14 -0.55 8.24 8.22 2fa3A1 VAL 420 HA -0.00 0.14 0.97 -0.75 4.13 4.49 2fa3A1 VAL 420 HB 0.06 -0.04 0.08 -0.04 2.12 2.18 2fa3A1 VAL 420 HG13 0.04 0.05 -0.03 -0.04 0.97 1.00 2fa3A1 VAL 420 HG23 0.00 -0.02 -0.12 -0.04 0.95 0.78 2fa3A1 THR 421 H 0.09 0.66 0.20 -0.55 8.28 8.68 2fa3A1 THR 421 HA 0.21 0.05 0.47 -0.75 4.39 4.36 2fa3A1 THR 421 HB 0.17 -0.09 -0.14 -0.04 4.32 4.22 2fa3A1 THR 421 HG23 0.21 0.02 -0.28 -0.04 1.22 1.14 2fa3A1 SER 422 H 0.10 0.13 0.14 -0.55 8.46 8.28 2fa3A1 SER 422 HA 0.06 0.05 0.55 -0.75 4.49 4.39 2fa3A1 SER 422 HB2 0.05 0.05 0.08 -0.04 3.95 4.09 2fa3A1 SER 422 HB3 0.05 0.00 0.19 -0.04 3.93 4.13 2fa3A1 LYS 423 H 0.04 0.17 0.22 -0.55 8.42 8.30 2fa3A1 LYS 423 HA 0.03 0.21 0.74 -0.75 4.32 4.55 2fa3A1 LYS 423 HB2 0.01 0.02 0.12 -0.04 1.87 1.98 2fa3A1 LYS 423 HB3 -0.04 -0.10 0.09 -0.04 1.79 1.70 2fa3A1 LYS 423 HG2 0.00 0.01 -0.07 -0.04 1.46 1.36 2fa3A1 LYS 423 HG3 0.09 0.08 -0.28 -0.04 1.46 1.32 2fa3A1 LYS 423 HD2 0.07 -0.04 0.05 -0.04 1.69 1.73 2fa3A1 LYS 423 HD3 0.11 -0.01 -0.01 -0.04 1.68 1.73 2fa3A1 LYS 423 HE2 0.15 -0.05 0.04 -0.04 2.99 3.08 2fa3A1 LYS 423 HE3 0.34 -0.01 0.02 -0.04 2.99 3.29 2fa3A1 GLU 424 H 0.02 0.07 -0.02 -0.55 8.60 8.13 2fa3A1 GLU 424 HA -0.00 -0.02 0.26 -0.75 4.29 3.78 2fa3A1 GLU 424 HB2 0.01 0.03 0.05 -0.04 2.09 2.14 2fa3A1 GLU 424 HB3 0.00 0.05 -0.00 -0.04 1.99 2.00 2fa3A1 GLU 424 HG2 0.01 -0.04 0.08 -0.04 2.34 2.35 2fa3A1 GLU 424 HG3 0.01 0.05 0.03 -0.04 2.34 2.39 2fa3A1 GLY 425 H -0.01 0.10 0.14 -0.55 8.43 8.12 2fa3A1 GLY 425 HA2 -0.02 0.02 0.36 -0.51 4.01 3.87 2fa3A1 GLY 425 HA3 -0.00 0.10 0.35 -0.51 4.01 3.94 2fa3A1 ILE 426 H 0.01 0.45 -0.62 -0.55 8.25 7.54 2fa3A1 ILE 426 HA 0.05 0.21 0.93 -0.75 4.18 4.61 2fa3A1 ILE 426 HB 0.05 0.06 0.08 -0.04 1.89 2.03 2fa3A1 ILE 426 HG12 0.14 0.00 -0.09 -0.04 1.49 1.51 2fa3A1 ILE 426 HG13 0.07 0.21 -0.09 -0.04 1.21 1.36 2fa3A1 ILE 426 HG23 0.09 -0.03 -0.09 -0.04 0.93 0.86 2fa3A1 ILE 426 HD13 0.13 -0.01 0.01 -0.04 0.88 0.97 2fa3A1 LEU 427 H -0.04 0.48 0.16 -0.55 8.37 8.42 2fa3A1 LEU 427 HA -0.13 0.07 0.29 -0.75 4.35 3.83 2fa3A1 LEU 427 HB2 -0.21 -0.00 0.10 -0.04 1.64 1.48 2fa3A1 LEU 427 HB3 -0.11 -0.09 0.06 -0.04 1.64 1.46 2fa3A1 LEU 427 HG -0.18 0.03 -0.25 -0.04 1.64 1.19 2fa3A1 LEU 427 HD13 -0.69 0.04 -0.07 -0.04 0.93 0.17 2fa3A1 LEU 427 HD23 -0.23 -0.00 -0.06 -0.04 0.89 0.56 2fa3A1 ASP 428 H -0.05 -0.03 -0.32 -0.55 8.40 7.45 2fa3A1 ASP 428 HA -0.04 0.08 0.30 -0.75 4.63 4.21 2fa3A1 ASP 428 HB2 -0.04 0.08 -0.06 -0.04 2.71 2.64 2fa3A1 ASP 428 HB3 -0.03 -0.04 0.03 -0.04 2.70 2.61 2fa3A1 LEU 429 H -0.07 0.31 -0.55 -0.55 8.37 7.51 2fa3A1 LEU 429 HA -0.28 0.08 0.53 -0.75 4.35 3.93 2fa3A1 LEU 429 HB2 -0.04 0.14 0.10 -0.04 1.64 1.81 2fa3A1 LEU 429 HB3 -0.13 -0.05 0.08 -0.04 1.64 1.50 2fa3A1 LEU 429 HG -0.12 0.03 0.03 -0.04 1.64 1.54 2fa3A1 LEU 429 HD13 0.08 -0.04 0.07 -0.04 0.93 0.99 2fa3A1 LEU 429 HD23 -0.63 -0.01 -0.02 -0.04 0.89 0.19 2fa3A1 LEU 430 H -0.01 0.50 -0.28 -0.55 8.37 8.03 2fa3A1 LEU 430 HA 0.09 0.12 0.75 -0.75 4.35 4.55 2fa3A1 LEU 430 HB2 0.01 0.06 -0.03 -0.04 1.64 1.63 2fa3A1 LEU 430 HB3 0.10 -0.07 -0.02 -0.04 1.64 1.61 2fa3A1 LEU 430 HG 0.01 0.10 -0.10 -0.04 1.64 1.61 2fa3A1 LEU 430 HD13 0.05 -0.03 -0.16 -0.04 0.93 0.75 2fa3A1 LEU 430 HD23 0.10 -0.02 -0.13 -0.04 0.89 0.81 2fa3A1 ALA 431 H 0.09 0.07 0.13 -0.55 8.40 8.14 2fa3A1 ALA 431 HA 0.04 0.11 0.30 -0.75 4.34 4.04 2fa3A1 ALA 431 HB3 0.06 0.01 0.08 -0.04 1.41 1.52 2fa3A1 PRO 432 HA -0.00 -0.07 0.53 -0.51 4.44 4.39 2fa3A1 PRO 432 HB2 0.00 0.04 0.07 -0.04 2.28 2.35 2fa3A1 PRO 432 HB3 -0.00 -0.02 0.12 -0.04 2.02 2.08 2fa3A1 PRO 432 HG2 0.01 0.03 0.10 -0.04 2.03 2.13 2fa3A1 PRO 432 HG3 0.01 0.04 0.11 -0.04 2.03 2.15 2fa3A1 PRO 432 HD2 0.02 0.09 0.21 -0.04 3.68 3.96 2fa3A1 PRO 432 HD3 0.02 0.20 0.18 -0.04 3.65 4.01 2fa3A1 GLY 433 H -0.02 -0.09 0.24 -0.55 8.43 8.01 2fa3A1 GLY 433 HA2 -0.09 -0.11 0.36 -0.51 4.01 3.66 2fa3A1 GLY 433 HA3 -0.04 0.21 0.53 -0.51 4.01 4.21 2fa3A1 THR 434 H 0.00 0.43 -0.20 -0.55 8.28 7.96 2fa3A1 THR 434 HA 0.00 0.04 0.50 -0.75 4.39 4.17 2fa3A1 THR 434 HB 0.08 0.01 -0.11 -0.04 4.32 4.25 2fa3A1 THR 434 HG23 0.08 0.03 -0.10 -0.04 1.22 1.19 2fa3A1 TYR 435 H 0.20 0.10 0.14 -0.55 8.29 8.18 2fa3A1 TYR 435 HA 0.12 0.41 0.92 -0.75 4.56 5.25 2fa3A1 TYR 435 HB2 0.10 -0.00 0.17 -0.04 3.06 3.29 2fa3A1 TYR 435 HB3 0.19 -0.07 0.01 -0.04 2.98 3.07 2fa3A1 TYR 435 HD2 -0.03 0.00 -0.12 -0.04 7.15 6.96 2fa3A1 TYR 435 HE2 -0.13 0.02 -0.11 -0.04 6.85 6.60 2fa3A1 TYR 436 H 0.03 0.59 0.23 -0.55 8.29 8.59 2fa3A1 TYR 436 HA 0.22 0.18 0.83 -0.75 4.56 5.03 2fa3A1 TYR 436 HB2 0.11 0.05 0.00 -0.04 3.06 3.19 2fa3A1 TYR 436 HB3 0.10 0.02 -0.23 -0.04 2.98 2.83 2fa3A1 TYR 436 HD2 0.05 0.15 -0.39 -0.04 7.15 6.92 2fa3A1 TYR 436 HE2 0.01 0.24 -0.17 -0.04 6.85 6.89 2fa3A1 LEU 437 H 0.26 0.54 0.15 -0.55 8.37 8.78 2fa3A1 LEU 437 HA -0.44 0.00 0.59 -0.75 4.35 3.75 2fa3A1 LEU 437 HB2 0.03 -0.14 -0.05 -0.04 1.64 1.45 2fa3A1 LEU 437 HB3 0.11 0.15 0.05 -0.04 1.64 1.91 2fa3A1 LEU 437 HG -0.06 -0.02 -0.39 -0.04 1.64 1.14 2fa3A1 LEU 437 HD13 -0.43 0.01 -0.11 -0.04 0.93 0.36 2fa3A1 LEU 437 HD23 0.12 0.04 -0.13 -0.04 0.89 0.88 2fa3A1 LYS 438 H -0.21 0.45 0.53 -0.55 8.42 8.64 2fa3A1 LYS 438 HA 0.11 0.11 0.75 -0.75 4.32 4.54 2fa3A1 LYS 438 HB2 -0.02 -0.01 0.03 -0.04 1.87 1.83 2fa3A1 LYS 438 HB3 0.02 -0.04 0.01 -0.04 1.79 1.75 2fa3A1 LYS 438 HG2 -0.40 0.00 0.03 -0.04 1.46 1.06 2fa3A1 LYS 438 HG3 -0.13 -0.02 -0.29 -0.04 1.46 0.99 2fa3A1 LYS 438 HD2 0.12 0.01 -0.02 -0.04 1.69 1.76 2fa3A1 LYS 438 HD3 -0.14 -0.01 -0.04 -0.04 1.68 1.45 2fa3A1 LYS 438 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.91 2fa3A1 LYS 438 HE3 0.03 -0.00 -0.03 -0.04 2.99 2.94 2fa3A1 GLU 439 H -0.06 0.39 0.30 -0.55 8.60 8.68 2fa3A1 GLU 439 HA -0.17 0.08 0.42 -0.75 4.29 3.86 2fa3A1 GLU 439 HB2 -0.09 0.21 0.26 -0.04 2.09 2.44 2fa3A1 GLU 439 HB3 -0.02 0.02 -0.24 -0.04 1.99 1.71 2fa3A1 GLU 439 HG2 0.08 -0.07 -0.09 -0.04 2.34 2.22 2fa3A1 GLU 439 HG3 0.11 -0.03 -0.43 -0.04 2.34 1.96 2fa3A1 VAL 440 H -0.62 0.51 0.23 -0.55 8.24 7.81 2fa3A1 VAL 440 HA -0.17 0.30 0.82 -0.75 4.13 4.33 2fa3A1 VAL 440 HB -0.91 -0.08 0.07 -0.04 2.12 1.16 2fa3A1 VAL 440 HG13 -0.07 0.08 -0.09 -0.04 0.97 0.86 2fa3A1 VAL 440 HG23 -0.31 0.00 -0.13 -0.04 0.95 0.47 2fa3A1 ASP 441 H 0.04 0.48 0.14 -0.55 8.40 8.51 2fa3A1 ASP 441 HA -0.01 0.18 0.53 -0.75 4.63 4.57 2fa3A1 ASP 441 HB2 0.07 -0.05 0.17 -0.04 2.71 2.87 2fa3A1 ASP 441 HB3 0.24 0.11 0.06 -0.04 2.70 3.06 2fa3A1 SER 442 H -0.01 0.21 0.18 -0.55 8.46 8.29 2fa3A1 SER 442 HA -0.13 0.13 0.35 -0.75 4.49 4.09 2fa3A1 SER 442 HB2 -0.04 0.07 0.12 -0.04 3.95 4.06 2fa3A1 SER 442 HB3 -0.03 0.06 0.12 -0.04 3.93 4.04 2fa3A1 LEU 443 H 0.01 -0.03 -0.39 -0.55 8.37 7.41 2fa3A1 LEU 443 HA 0.09 0.27 0.79 -0.75 4.35 4.75 2fa3A1 LEU 443 HB2 0.06 -0.08 0.06 -0.04 1.64 1.64 2fa3A1 LEU 443 HB3 0.08 0.05 0.17 -0.04 1.64 1.89 2fa3A1 LEU 443 HG 0.03 -0.05 -0.16 -0.04 1.64 1.42 2fa3A1 LEU 443 HD13 0.04 0.00 -0.00 -0.04 0.93 0.93 2fa3A1 LEU 443 HD23 0.06 0.03 0.03 -0.04 0.89 0.97 2fa3A1 TYR 444 H -0.16 0.31 -0.29 -0.55 8.29 7.61 2fa3A1 TYR 444 HA -0.02 0.12 0.27 -0.75 4.56 4.18 2fa3A1 TYR 444 HB2 -0.00 0.11 0.12 -0.04 3.06 3.25 2fa3A1 TYR 444 HB3 -0.00 0.01 0.15 -0.04 2.98 3.10 2fa3A1 TYR 444 HD2 0.00 0.04 -0.40 -0.04 7.15 6.76 2fa3A1 TYR 444 HE2 -0.00 0.14 -0.10 -0.04 6.85 6.85 2fa3A1 ARG 445 H 0.04 -0.11 -0.47 -0.55 8.46 7.37 2fa3A1 ARG 445 HA -0.08 0.10 0.52 -0.75 4.34 4.14 2fa3A1 ARG 445 HB2 -0.03 -0.13 0.04 -0.04 1.90 1.74 2fa3A1 ARG 445 HB3 -0.34 0.08 0.02 -0.04 1.80 1.52 2fa3A1 ARG 445 HG2 -0.04 0.03 -0.00 -0.04 1.67 1.62 2fa3A1 ARG 445 HG3 0.01 0.12 -0.11 -0.04 1.67 1.65 2fa3A1 ARG 445 HD2 0.05 0.08 -0.01 -0.04 3.22 3.29 2fa3A1 ARG 445 HD3 0.07 -0.20 -0.06 -0.04 3.22 2.99 2fa3A1 ARG 446 H -0.17 0.12 0.20 -0.55 8.46 8.06 2fa3A1 ARG 446 HA -0.29 0.27 1.01 -0.75 4.34 4.58 2fa3A1 ARG 446 HB2 0.30 -0.05 0.07 -0.04 1.90 2.18 2fa3A1 ARG 446 HB3 -0.12 -0.03 -0.02 -0.04 1.80 1.60 2fa3A1 ARG 446 HG2 -0.04 0.05 -0.07 -0.04 1.67 1.57 2fa3A1 ARG 446 HG3 0.05 0.15 -0.07 -0.04 1.67 1.76 2fa3A1 ARG 446 HD2 0.06 0.07 -0.02 -0.04 3.22 3.29 2fa3A1 ARG 446 HD3 0.06 -0.08 -0.03 -0.04 3.22 3.13 2fa3A1 PHE 447 H -0.26 0.45 0.30 -0.55 8.34 8.28 2fa3A1 PHE 447 HA 0.05 0.14 0.94 -0.75 4.62 4.99 2fa3A1 PHE 447 HB2 -0.11 -0.04 0.13 -0.04 3.15 3.09 2fa3A1 PHE 447 HB3 -0.05 0.04 -0.00 -0.04 3.06 3.01 2fa3A1 PHE 447 HD2 -0.03 0.04 -0.09 -0.04 7.28 7.15 2fa3A1 PHE 447 HE2 -0.01 -0.05 -0.08 -0.04 7.38 7.19 2fa3A1 PHE 447 HZ -0.00 -0.03 -0.08 -0.04 7.32 7.16 2fa3A1 TYR 448 H 0.28 0.25 0.19 -0.55 8.29 8.47 2fa3A1 TYR 448 HA -0.03 0.10 0.98 -0.75 4.56 4.86 2fa3A1 TYR 448 HB2 0.15 0.01 0.02 -0.04 3.06 3.20 2fa3A1 TYR 448 HB3 0.17 0.12 -0.12 -0.04 2.98 3.11 2fa3A1 TYR 448 HD2 0.16 0.07 -0.34 -0.04 7.15 7.00 2fa3A1 TYR 448 HE2 0.07 -0.03 -0.17 -0.04 6.85 6.68 2fa3A1 GLY 449 H -0.49 0.82 0.43 -0.55 8.43 8.64 2fa3A1 GLY 449 HA2 -0.17 0.12 0.85 -0.51 4.01 4.30 2fa3A1 GLY 449 HA3 -0.83 0.06 0.37 -0.51 4.01 3.10 2fa3A1 LYS 450 H -0.07 0.10 0.17 -0.55 8.42 8.07 2fa3A1 LYS 450 HA -0.27 0.33 0.62 -0.75 4.32 4.25 2fa3A1 LYS 450 HB2 -0.56 0.00 -0.06 -0.04 1.87 1.21 2fa3A1 LYS 450 HB3 -0.16 -0.04 0.00 -0.04 1.79 1.55 2fa3A1 LYS 450 HG2 -0.18 -0.04 -0.06 -0.04 1.46 1.14 2fa3A1 LYS 450 HG3 -0.49 0.09 -0.07 -0.04 1.46 0.95 2fa3A1 LYS 450 HD2 -0.45 0.01 -0.05 -0.04 1.69 1.16 2fa3A1 LYS 450 HD3 -0.14 -0.03 -0.04 -0.04 1.68 1.43 2fa3A1 LYS 450 HE2 -0.08 -0.04 -0.01 -0.04 2.99 2.82 2fa3A1 LYS 450 HE3 -0.18 0.03 0.07 -0.04 2.99 2.87 2fa3A1 LYS 451 H -0.14 0.08 -0.11 -0.55 8.42 7.69 2fa3A1 LYS 451 HA -0.03 -0.36 0.31 -0.75 4.32 3.49 2fa3A1 LYS 451 HB2 -0.01 -0.01 -0.07 -0.04 1.87 1.73 2fa3A1 LYS 451 HB3 0.04 0.22 0.20 -0.04 1.79 2.20 2fa3A1 LYS 451 HG2 -0.00 0.00 0.03 -0.04 1.46 1.45 2fa3A1 LYS 451 HG3 -0.00 0.04 0.07 -0.04 1.46 1.52 2fa3A1 LYS 451 HD2 -0.01 -0.15 0.14 -0.04 1.69 1.63 2fa3A1 LYS 451 HD3 -0.01 0.02 0.04 -0.04 1.68 1.69 2fa3A1 LYS 451 HE2 -0.01 0.01 0.02 -0.04 2.99 2.97 2fa3A1 LYS 451 HE3 -0.01 0.01 0.03 -0.04 2.99 2.98