============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. PHE 21 1.000 15.845 21.596 -11.100 -99.200 -91.000 PHE 32 1.000 9.810 34.671 -13.184 -99.200 -91.000 TYR 33 0.840 14.276 38.908 -19.062 -99.200 -91.000 TYR 49 0.840 1.495 58.232 -34.671 -99.200 -91.000 PHE 64 1.000 21.269 63.531 -27.060 -99.200 -91.000 PHE 72 1.000 29.971 59.591 -22.949 -99.200 -91.000 PHE 81 1.000 23.177 60.688 -23.463 -99.200 -91.000 TYR 83 0.840 16.720 51.912 -18.698 -99.200 -91.000 TRP 96 1.040 34.443 38.629 -23.866 -99.200 -91.000 TRP6 96 1.020 36.090 40.274 -23.481 -99.200 -91.000 HIS 123 0.900 26.310 41.556 -12.071 -99.200 -91.000 PHE 132 1.000 25.075 27.319 -11.631 -99.200 -91.000 HIS 144 0.900 49.834 31.136 -1.254 -99.200 -91.000 TRP 146 1.040 40.223 39.573 -4.822 -99.200 -91.000 TRP6 146 1.020 38.123 39.732 -5.890 -99.200 -91.000 TYR 149 0.840 38.136 34.131 -5.491 -99.200 -91.000 PHE 153 1.000 31.693 32.515 -4.622 -99.200 -91.000 TYR 164 0.840 43.144 23.557 -4.086 -99.200 -91.000 PHE 167 1.000 52.469 28.934 -5.374 -99.200 -91.000 HIS 172 0.900 60.599 25.610 -6.686 -99.200 -91.000 TYR 173 0.840 50.515 25.265 -9.457 -99.200 -91.000 TYR 185 0.840 34.188 18.052 -1.988 -99.200 -91.000 TYR 196 0.840 45.804 28.365 -11.240 -99.200 -91.000 TYR 203 0.840 52.652 28.539 -11.479 -99.200 -91.000 HIS 207 0.900 47.922 21.539 -22.384 -99.200 -91.000 TYR 235 0.840 44.868 39.556 -11.887 -99.200 -91.000 TYR 236 0.840 43.059 34.270 -21.586 -99.200 -91.000 PHE 239 1.000 48.307 33.650 -20.023 -99.200 -91.000 TYR 240 0.840 53.791 39.070 -17.508 -99.200 -91.000 TYR 244 0.840 45.799 25.438 -21.221 -99.200 -91.000 PHE 249 1.000 34.241 28.060 -20.745 -99.200 -91.000 HIS 256 0.900 33.052 17.614 -25.208 -99.200 -91.000 PHE 272 1.000 39.695 44.539 -24.246 -99.200 -91.000 PHE 273 1.000 46.751 47.069 -19.406 -99.200 -91.000 TRP 275 1.040 42.349 47.931 -13.595 -99.200 -91.000 TRP6 275 1.020 43.701 49.450 -14.807 -99.200 -91.000 PHE 277 1.000 36.120 51.766 -19.934 -99.200 -91.000 PHE 281 1.000 32.057 40.461 -22.115 -99.200 -91.000 PHE 284 1.000 26.169 29.789 -17.365 -99.200 -91.000 HIS 320 0.900 32.187 52.122 -31.422 -99.200 -91.000 PHE 328 1.000 41.691 47.795 -27.165 -99.200 -91.000 TYR 343 0.840 58.115 37.230 -15.220 -99.200 -91.000 TYR 351 0.840 63.114 33.485 -8.153 -99.200 -91.000 TYR 355 0.840 68.119 41.180 -2.488 -99.200 -91.000 HIS 356 0.900 68.590 30.821 -1.080 -99.200 -91.000 HIS 358 0.900 68.102 39.723 3.124 -99.200 -91.000 TRP 359 1.040 63.113 37.492 -1.161 -99.200 -91.000 TRP6 359 1.020 63.777 39.744 -0.902 -99.200 -91.000 TYR 362 0.840 54.778 31.526 -1.433 -99.200 -91.000 PHE 364 1.000 58.122 36.266 -9.889 -99.200 -91.000 TYR 368 0.840 47.271 43.928 -12.866 -99.200 -91.000 PHE 369 1.000 48.201 41.639 -7.615 -99.200 -91.000 HIS 375 0.900 63.182 32.472 4.463 -99.200 -91.000 HIS 385 0.900 61.441 49.592 9.606 -99.200 -91.000 TYR 390 0.840 63.554 50.916 4.498 -99.200 -91.000 PHE 406 1.000 54.812 41.613 -11.783 -99.200 -91.000 HIS 416 0.900 64.708 52.443 -3.321 -99.200 -91.000 PHE 418 1.000 60.894 42.677 -5.184 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x5fB1 MET 1 H 0.00 0.17 0.07 -0.55 8.47 8.16 2x5fB1 MET 1 HA 0.02 0.08 0.67 -0.75 4.52 4.53 2x5fB1 MET 1 HB2 0.02 0.03 0.07 -0.04 2.15 2.22 2x5fB1 MET 1 HB3 -0.00 -0.04 0.04 -0.04 2.03 1.99 2x5fB1 MET 1 HG2 -0.03 0.04 -0.13 -0.04 2.63 2.48 2x5fB1 MET 1 HG3 0.04 0.04 0.06 -0.04 2.56 2.66 2x5fB1 MET 1 HE3 0.07 -0.00 -0.14 -0.04 2.10 1.99 2x5fB1 ASN 2 H -0.06 0.19 0.19 -0.55 8.53 8.31 2x5fB1 ASN 2 HA -0.15 0.17 0.44 -0.75 4.76 4.46 2x5fB1 ASN 2 HB2 -0.25 0.15 0.16 -0.04 2.88 2.90 2x5fB1 ASN 2 HB3 -0.86 -0.11 0.12 -0.04 2.79 1.90 2x5fB1 ASN 2 HD21 -0.14 -0.04 0.03 -0.04 7.03 6.85 2x5fB1 ASN 2 HD22 -0.08 0.10 0.04 -0.04 7.74 7.77 2x5fB1 PRO 3 HA -0.09 0.12 0.45 -0.51 4.44 4.40 2x5fB1 PRO 3 HB2 -0.11 -0.02 0.03 -0.04 2.28 2.14 2x5fB1 PRO 3 HB3 -0.07 0.06 0.09 -0.04 2.02 2.06 2x5fB1 PRO 3 HG2 -0.08 0.03 0.09 -0.04 2.03 2.04 2x5fB1 PRO 3 HG3 -0.07 0.11 0.10 -0.04 2.03 2.13 2x5fB1 PRO 3 HD2 -0.16 0.04 0.22 -0.04 3.68 3.74 2x5fB1 PRO 3 HD3 -0.10 0.27 0.22 -0.04 3.65 4.00 2x5fB1 LEU 4 H -0.36 0.11 -0.28 -0.55 8.37 7.29 2x5fB1 LEU 4 HA -0.09 0.08 0.44 -0.75 4.35 4.02 2x5fB1 LEU 4 HB2 -0.71 0.01 -0.01 -0.04 1.64 0.89 2x5fB1 LEU 4 HB3 -0.01 0.05 -0.02 -0.04 1.64 1.62 2x5fB1 LEU 4 HG -0.17 -0.04 0.01 -0.04 1.64 1.41 2x5fB1 LEU 4 HD13 0.03 0.03 0.00 -0.04 0.93 0.96 2x5fB1 LEU 4 HD23 -0.01 0.02 0.00 -0.04 0.89 0.85 2x5fB1 ALA 5 H -0.40 0.12 -0.23 -0.55 8.40 7.35 2x5fB1 ALA 5 HA 0.09 0.12 0.47 -0.75 4.34 4.27 2x5fB1 ALA 5 HB3 0.06 0.10 -0.02 -0.04 1.41 1.51 2x5fB1 GLN 6 H -0.08 0.44 -0.19 -0.55 8.47 8.09 2x5fB1 GLN 6 HA -0.01 0.07 0.35 -0.75 4.36 4.01 2x5fB1 GLN 6 HB2 -0.05 0.09 0.01 -0.04 2.15 2.16 2x5fB1 GLN 6 HB3 -0.05 0.05 0.04 -0.04 2.02 2.02 2x5fB1 GLN 6 HG2 -0.04 -0.04 -0.05 -0.04 2.40 2.24 2x5fB1 GLN 6 HG3 -0.02 0.00 0.03 -0.04 2.39 2.36 2x5fB1 GLN 6 HE21 -0.02 0.01 -0.03 -0.04 6.97 6.88 2x5fB1 GLN 6 HE22 -0.03 -0.03 -0.03 -0.04 7.69 7.56 2x5fB1 SER 7 H -0.05 0.48 -0.25 -0.55 8.46 8.10 2x5fB1 SER 7 HA -0.03 -0.00 0.42 -0.75 4.49 4.13 2x5fB1 SER 7 HB2 -0.03 0.06 0.13 -0.04 3.95 4.07 2x5fB1 SER 7 HB3 -0.02 0.12 0.17 -0.04 3.93 4.16 2x5fB1 LEU 8 H 0.01 0.54 -0.08 -0.55 8.37 8.29 2x5fB1 LEU 8 HA 0.02 -0.05 0.49 -0.75 4.35 4.05 2x5fB1 LEU 8 HB2 0.07 0.25 0.23 -0.04 1.64 2.15 2x5fB1 LEU 8 HB3 0.07 -0.04 0.05 -0.04 1.64 1.67 2x5fB1 LEU 8 HG 0.07 0.13 0.14 -0.04 1.64 1.94 2x5fB1 LEU 8 HD13 0.15 -0.00 0.06 -0.04 0.93 1.09 2x5fB1 LEU 8 HD23 0.06 -0.04 0.05 -0.04 0.89 0.92 2x5fB1 ASN 9 H 0.03 0.69 -0.12 -0.55 8.53 8.58 2x5fB1 ASN 9 HA 0.07 0.01 0.41 -0.75 4.76 4.49 2x5fB1 ASN 9 HB2 -0.03 0.07 0.16 -0.04 2.88 3.04 2x5fB1 ASN 9 HB3 -0.21 -0.07 0.01 -0.04 2.79 2.48 2x5fB1 ASN 9 HD21 0.17 0.41 0.05 -0.04 7.03 7.62 2x5fB1 ASN 9 HD22 0.15 -0.15 -0.07 -0.04 7.74 7.63 2x5fB1 GLU 10 H -0.08 0.58 -0.13 -0.55 8.60 8.42 2x5fB1 GLU 10 HA -0.18 0.02 0.41 -0.75 4.29 3.78 2x5fB1 GLU 10 HB2 -0.06 0.10 0.14 -0.04 2.09 2.23 2x5fB1 GLU 10 HB3 -0.07 -0.07 0.02 -0.04 1.99 1.82 2x5fB1 GLU 10 HG2 -0.09 0.11 0.09 -0.04 2.34 2.41 2x5fB1 GLU 10 HG3 -0.06 -0.05 -0.02 -0.04 2.34 2.18 2x5fB1 GLN 11 H -0.04 0.52 -0.16 -0.55 8.47 8.24 2x5fB1 GLN 11 HA -0.03 0.00 0.48 -0.75 4.36 4.06 2x5fB1 GLN 11 HB2 -0.00 0.16 0.18 -0.04 2.15 2.45 2x5fB1 GLN 11 HB3 -0.00 -0.11 0.01 -0.04 2.02 1.88 2x5fB1 GLN 11 HG2 -0.01 -0.07 0.04 -0.04 2.40 2.32 2x5fB1 GLN 11 HG3 -0.01 0.21 0.09 -0.04 2.39 2.63 2x5fB1 GLN 11 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.89 2x5fB1 GLN 11 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.63 2x5fB1 LEU 12 H -0.02 0.66 -0.12 -0.55 8.37 8.35 2x5fB1 LEU 12 HA 0.02 -0.08 0.37 -0.75 4.35 3.90 2x5fB1 LEU 12 HB2 0.07 0.05 0.06 -0.04 1.64 1.77 2x5fB1 LEU 12 HB3 0.11 0.15 0.07 -0.04 1.64 1.93 2x5fB1 LEU 12 HG 0.14 0.02 -0.16 -0.04 1.64 1.60 2x5fB1 LEU 12 HD13 0.04 -0.04 -0.03 -0.04 0.93 0.86 2x5fB1 LEU 12 HD23 0.19 0.01 -0.19 -0.04 0.89 0.87 2x5fB1 GLN 13 H -0.17 0.71 -0.12 -0.55 8.47 8.34 2x5fB1 GLN 13 HA -0.04 -0.01 0.36 -0.75 4.36 3.92 2x5fB1 GLN 13 HB2 -0.23 0.10 0.14 -0.04 2.15 2.13 2x5fB1 GLN 13 HB3 -0.16 -0.05 -0.07 -0.04 2.02 1.70 2x5fB1 GLN 13 HG2 -0.59 -0.05 0.03 -0.04 2.40 1.75 2x5fB1 GLN 13 HG3 -1.05 0.22 0.02 -0.04 2.39 1.54 2x5fB1 GLN 13 HE21 -0.18 -0.04 -0.04 -0.04 6.97 6.67 2x5fB1 GLN 13 HE22 -0.24 0.02 -0.02 -0.04 7.69 7.41 2x5fB1 GLN 14 H -0.06 0.45 -0.27 -0.55 8.47 8.04 2x5fB1 GLN 14 HA -0.02 0.04 0.48 -0.75 4.36 4.11 2x5fB1 GLN 14 HB2 -0.03 0.04 0.12 -0.04 2.15 2.23 2x5fB1 GLN 14 HB3 -0.02 0.07 0.15 -0.04 2.02 2.18 2x5fB1 GLN 14 HG2 -0.01 -0.05 -0.01 -0.04 2.40 2.28 2x5fB1 GLN 14 HG3 -0.01 -0.01 -0.13 -0.04 2.39 2.20 2x5fB1 GLN 14 HE21 -0.01 -0.02 0.03 -0.04 6.97 6.93 2x5fB1 GLN 14 HE22 -0.01 0.00 0.06 -0.04 7.69 7.70 2x5fB1 SER 15 H -0.00 0.37 -0.20 -0.55 8.46 8.08 2x5fB1 SER 15 HA 0.01 0.10 0.49 -0.75 4.49 4.33 2x5fB1 SER 15 HB2 0.01 0.11 0.10 -0.04 3.95 4.12 2x5fB1 SER 15 HB3 0.02 -0.02 -0.01 -0.04 3.93 3.88 2x5fB1 ASN 16 H 0.03 0.74 -0.17 -0.55 8.53 8.57 2x5fB1 ASN 16 HA 0.03 0.08 0.71 -0.75 4.76 4.84 2x5fB1 ASN 16 HB2 0.03 -0.04 -0.25 -0.04 2.88 2.59 2x5fB1 ASN 16 HB3 0.05 0.01 0.16 -0.04 2.79 2.97 2x5fB1 ASN 16 HD21 0.03 0.11 0.06 -0.04 7.03 7.20 2x5fB1 ASN 16 HD22 0.03 -0.10 0.04 -0.04 7.74 7.67 2x5fB1 ALA 17 H 0.04 0.23 0.02 -0.55 8.40 8.15 2x5fB1 ALA 17 HA 0.10 0.06 0.39 -0.75 4.34 4.14 2x5fB1 ALA 17 HB3 0.05 0.06 0.12 -0.04 1.41 1.59 2x5fB1 THR 18 H 0.06 0.06 -0.20 -0.55 8.28 7.64 2x5fB1 THR 18 HA 0.06 0.12 0.45 -0.75 4.39 4.27 2x5fB1 THR 18 HB 0.03 0.06 0.02 -0.04 4.32 4.39 2x5fB1 THR 18 HG23 0.02 0.01 -0.08 -0.04 1.22 1.13 2x5fB1 ALA 19 H 0.07 0.07 -0.18 -0.55 8.40 7.81 2x5fB1 ALA 19 HA 0.07 0.08 0.41 -0.75 4.34 4.14 2x5fB1 ALA 19 HB3 0.07 0.02 0.06 -0.04 1.41 1.52 2x5fB1 PHE 20 H 0.21 0.42 -0.21 -0.55 8.34 8.20 2x5fB1 PHE 20 HA 0.04 0.01 0.35 -0.75 4.62 4.26 2x5fB1 PHE 20 HB2 0.02 -0.09 -0.12 -0.04 3.15 2.92 2x5fB1 PHE 20 HB3 0.02 0.12 0.06 -0.04 3.06 3.22 2x5fB1 PHE 20 HD2 0.02 -0.00 -0.08 -0.04 7.28 7.17 2x5fB1 PHE 20 HE2 0.01 -0.01 -0.03 -0.04 7.38 7.32 2x5fB1 PHE 20 HZ 0.01 -0.03 -0.04 -0.04 7.32 7.22 2x5fB1 ALA 21 H 0.13 0.43 -0.22 -0.55 8.40 8.19 2x5fB1 ALA 21 HA -0.08 0.00 0.37 -0.75 4.34 3.88 2x5fB1 ALA 21 HB3 0.06 -0.00 0.11 -0.04 1.41 1.54 2x5fB1 MET 22 H 0.03 0.30 -0.47 -0.55 8.47 7.79 2x5fB1 MET 22 HA 0.05 0.04 0.56 -0.75 4.52 4.41 2x5fB1 MET 22 HB2 0.17 0.14 0.07 -0.04 2.15 2.49 2x5fB1 MET 22 HB3 0.11 -0.10 0.02 -0.04 2.03 2.01 2x5fB1 MET 22 HG2 -0.02 -0.06 -0.09 -0.04 2.63 2.41 2x5fB1 MET 22 HG3 0.02 0.22 -0.04 -0.04 2.56 2.72 2x5fB1 MET 22 HE3 -0.04 0.01 -0.30 -0.04 2.10 1.73 2x5fB1 LEU 23 H -0.12 0.39 -0.27 -0.55 8.37 7.83 2x5fB1 LEU 23 HA -0.08 0.09 0.50 -0.75 4.35 4.11 2x5fB1 LEU 23 HB2 -0.42 0.07 0.08 -0.04 1.64 1.34 2x5fB1 LEU 23 HB3 -0.20 -0.09 -0.04 -0.04 1.64 1.27 2x5fB1 LEU 23 HG -0.10 0.12 0.08 -0.04 1.64 1.71 2x5fB1 LEU 23 HD13 -0.09 -0.02 -0.16 -0.04 0.93 0.62 2x5fB1 LEU 23 HD23 -0.25 -0.04 -0.07 -0.04 0.89 0.49 2x5fB1 SER 24 H -0.09 0.49 0.19 -0.55 8.46 8.50 2x5fB1 SER 24 HA -0.02 0.13 0.46 -0.75 4.49 4.31 2x5fB1 SER 24 HB2 -0.00 -0.09 -0.03 -0.04 3.95 3.78 2x5fB1 SER 24 HB3 0.01 0.03 -0.45 -0.04 3.93 3.48 2x5fB1 ASP 25 H -0.01 0.16 0.11 -0.55 8.40 8.11 2x5fB1 ASP 25 HA -0.02 0.13 0.42 -0.75 4.63 4.40 2x5fB1 ASP 25 HB2 0.00 -0.02 0.15 -0.04 2.71 2.80 2x5fB1 ASP 25 HB3 0.01 0.01 -0.00 -0.04 2.70 2.68 2x5fB1 LEU 26 H -0.01 0.15 -0.05 -0.55 8.37 7.91 2x5fB1 LEU 26 HA 0.01 0.03 0.44 -0.75 4.35 4.07 2x5fB1 LEU 26 HB2 -0.00 -0.02 0.10 -0.04 1.64 1.68 2x5fB1 LEU 26 HB3 -0.02 0.24 0.12 -0.04 1.64 1.94 2x5fB1 LEU 26 HG -0.02 0.00 -0.27 -0.04 1.64 1.31 2x5fB1 LEU 26 HD13 0.00 -0.02 -0.00 -0.04 0.93 0.87 2x5fB1 LEU 26 HD23 -0.00 0.02 -0.00 -0.04 0.89 0.86 2x5fB1 GLY 27 H -0.06 0.11 -0.33 -0.55 8.43 7.59 2x5fB1 GLY 27 HA2 -0.10 -0.05 0.36 -0.51 4.01 3.71 2x5fB1 GLY 27 HA3 -0.16 0.21 0.33 -0.51 4.01 3.89 2x5fB1 GLN 28 H -0.06 0.54 -0.26 -0.55 8.47 8.15 2x5fB1 GLN 28 HA 0.06 0.02 0.42 -0.75 4.36 4.10 2x5fB1 GLN 28 HB2 0.01 0.11 0.11 -0.04 2.15 2.34 2x5fB1 GLN 28 HB3 0.11 -0.11 -0.05 -0.04 2.02 1.93 2x5fB1 GLN 28 HG2 -0.30 -0.04 -0.01 -0.04 2.40 2.01 2x5fB1 GLN 28 HG3 -0.18 0.26 -0.09 -0.04 2.39 2.34 2x5fB1 GLN 28 HE21 -0.02 -0.09 -0.05 -0.04 6.97 6.77 2x5fB1 GLN 28 HE22 -0.46 0.18 -0.07 -0.04 7.69 7.30 2x5fB1 ASN 29 H 0.03 0.39 -0.23 -0.55 8.53 8.18 2x5fB1 ASN 29 HA 0.09 0.00 0.47 -0.75 4.76 4.56 2x5fB1 ASN 29 HB2 0.05 0.08 0.13 -0.04 2.88 3.10 2x5fB1 ASN 29 HB3 0.09 -0.09 0.05 -0.04 2.79 2.80 2x5fB1 ASN 29 HD21 0.03 -0.02 -0.07 -0.04 7.03 6.93 2x5fB1 ASN 29 HD22 0.04 -0.01 -0.04 -0.04 7.74 7.69 2x5fB1 MET 30 H 0.06 0.38 -0.31 -0.55 8.47 8.05 2x5fB1 MET 30 HA 0.09 0.00 0.40 -0.75 4.52 4.26 2x5fB1 MET 30 HB2 0.01 0.16 0.10 -0.04 2.15 2.38 2x5fB1 MET 30 HB3 0.01 0.00 -0.01 -0.04 2.03 1.98 2x5fB1 MET 30 HG2 0.00 0.02 -0.05 -0.04 2.63 2.56 2x5fB1 MET 30 HG3 -0.02 -0.05 -0.10 -0.04 2.56 2.35 2x5fB1 MET 30 HE3 -0.04 -0.00 -0.06 -0.04 2.10 1.95 2x5fB1 PHE 31 H -0.20 0.42 0.28 -0.55 8.34 8.28 2x5fB1 PHE 31 HA 0.05 0.11 0.37 -0.75 4.62 4.40 2x5fB1 PHE 31 HB2 0.04 -0.06 -0.11 -0.04 3.15 2.98 2x5fB1 PHE 31 HB3 0.03 0.15 -0.30 -0.04 3.06 2.90 2x5fB1 PHE 31 HD2 0.01 0.18 -0.29 -0.04 7.28 7.14 2x5fB1 PHE 31 HE2 -0.02 0.00 -0.03 -0.04 7.38 7.29 2x5fB1 PHE 31 HZ -0.02 0.03 -0.01 -0.04 7.32 7.27 2x5fB1 TYR 32 H 0.29 0.16 0.05 -0.55 8.29 8.23 2x5fB1 TYR 32 HA -0.18 0.24 0.95 -0.75 4.56 4.81 2x5fB1 TYR 32 HB2 -0.01 0.21 0.09 -0.04 3.06 3.31 2x5fB1 TYR 32 HB3 0.03 -0.07 0.14 -0.04 2.98 3.04 2x5fB1 TYR 32 HD2 -0.04 -0.02 -0.12 -0.04 7.15 6.94 2x5fB1 TYR 32 HE2 -0.03 -0.01 -0.01 -0.04 6.85 6.77 2x5fB1 PRO 33 HA 0.20 -0.05 0.35 -0.51 4.44 4.43 2x5fB1 PRO 33 HB2 -0.22 0.02 0.05 -0.04 2.28 2.10 2x5fB1 PRO 33 HB3 0.00 -0.01 0.07 -0.04 2.02 2.04 2x5fB1 PRO 33 HG2 -0.26 0.07 0.10 -0.04 2.03 1.89 2x5fB1 PRO 33 HG3 -0.32 0.05 0.05 -0.04 2.03 1.77 2x5fB1 PRO 33 HD2 -0.64 0.11 0.23 -0.04 3.68 3.34 2x5fB1 PRO 33 HD3 -0.54 0.31 0.21 -0.04 3.65 3.59 2x5fB1 LYS 34 H 0.05 0.06 0.12 -0.55 8.42 8.08 2x5fB1 LYS 34 HA -0.02 0.16 0.67 -0.75 4.32 4.38 2x5fB1 LYS 34 HB2 0.02 0.00 0.21 -0.04 1.87 2.06 2x5fB1 LYS 34 HB3 0.02 -0.04 0.19 -0.04 1.79 1.92 2x5fB1 LYS 34 HG2 0.06 0.08 -0.02 -0.04 1.46 1.54 2x5fB1 LYS 34 HG3 0.06 0.04 0.05 -0.04 1.46 1.57 2x5fB1 LYS 34 HD2 0.02 -0.01 0.04 -0.04 1.69 1.70 2x5fB1 LYS 34 HD3 0.03 -0.02 0.04 -0.04 1.68 1.69 2x5fB1 LYS 34 HE2 0.06 0.02 0.01 -0.04 2.99 3.04 2x5fB1 LYS 34 HE3 0.03 0.01 0.01 -0.04 2.99 3.00 2x5fB1 GLY 35 H 0.00 0.19 0.11 -0.55 8.43 8.19 2x5fB1 GLY 35 HA2 -0.00 0.09 0.40 -0.51 4.01 3.98 2x5fB1 GLY 35 HA3 -0.01 0.11 0.38 -0.51 4.01 3.98 2x5fB1 ILE 36 H -0.03 0.35 0.36 -0.55 8.25 8.39 2x5fB1 ILE 36 HA -0.01 0.06 0.28 -0.75 4.18 3.76 2x5fB1 ILE 36 HB -0.04 0.05 0.16 -0.04 1.89 2.02 2x5fB1 ILE 36 HG12 -0.02 -0.03 0.14 -0.04 1.49 1.54 2x5fB1 ILE 36 HG13 -0.02 0.07 0.06 -0.04 1.21 1.28 2x5fB1 ILE 36 HG23 -0.02 0.02 -0.08 -0.04 0.93 0.81 2x5fB1 ILE 36 HD13 -0.01 0.00 -0.00 -0.04 0.88 0.83 2x5fB1 LEU 37 H -0.05 0.33 -0.07 -0.55 8.37 8.03 2x5fB1 LEU 37 HA -0.00 0.08 0.40 -0.75 4.35 4.07 2x5fB1 LEU 37 HB2 -0.07 0.10 0.11 -0.04 1.64 1.74 2x5fB1 LEU 37 HB3 -0.02 -0.03 0.02 -0.04 1.64 1.57 2x5fB1 LEU 37 HG 0.06 -0.05 -0.13 -0.04 1.64 1.47 2x5fB1 LEU 37 HD13 0.08 0.01 0.02 -0.04 0.93 1.00 2x5fB1 LEU 37 HD23 0.19 0.02 -0.04 -0.04 0.89 1.02 2x5fB1 SER 38 H 0.00 0.06 -0.52 -0.55 8.46 7.46 2x5fB1 SER 38 HA 0.02 0.08 0.43 -0.75 4.49 4.27 2x5fB1 SER 38 HB2 0.02 0.03 0.03 -0.04 3.95 3.99 2x5fB1 SER 38 HB3 0.02 -0.05 0.04 -0.04 3.93 3.89 2x5fB1 GLN 39 H 0.00 0.57 -0.05 -0.55 8.47 8.44 2x5fB1 GLN 39 HA 0.01 0.00 0.42 -0.75 4.36 4.05 2x5fB1 GLN 39 HB2 0.00 0.10 0.20 -0.04 2.15 2.41 2x5fB1 GLN 39 HB3 0.01 -0.02 -0.02 -0.04 2.02 1.94 2x5fB1 GLN 39 HG2 0.01 -0.04 0.03 -0.04 2.40 2.36 2x5fB1 GLN 39 HG3 0.00 0.19 0.02 -0.04 2.39 2.56 2x5fB1 GLN 39 HE21 0.00 0.01 -0.05 -0.04 6.97 6.90 2x5fB1 GLN 39 HE22 0.00 -0.06 -0.09 -0.04 7.69 7.50 2x5fB1 SER 40 H 0.01 0.86 -0.04 -0.55 8.46 8.74 2x5fB1 SER 40 HA 0.02 -0.02 0.40 -0.75 4.49 4.14 2x5fB1 SER 40 HB2 0.01 0.06 0.10 -0.04 3.95 4.08 2x5fB1 SER 40 HB3 0.02 -0.06 -0.02 -0.04 3.93 3.84 2x5fB1 ALA 41 H 0.02 0.62 -0.15 -0.55 8.40 8.35 2x5fB1 ALA 41 HA 0.02 0.01 0.48 -0.75 4.34 4.10 2x5fB1 ALA 41 HB3 0.03 0.00 0.11 -0.04 1.41 1.51 2x5fB1 GLU 42 H 0.02 0.72 -0.05 -0.55 8.60 8.74 2x5fB1 GLU 42 HA 0.01 0.01 0.45 -0.75 4.29 4.01 2x5fB1 GLU 42 HB2 0.01 0.13 0.15 -0.04 2.09 2.33 2x5fB1 GLU 42 HB3 0.01 -0.06 0.02 -0.04 1.99 1.92 2x5fB1 GLU 42 HG2 0.01 -0.05 0.03 -0.04 2.34 2.29 2x5fB1 GLU 42 HG3 0.02 0.08 0.07 -0.04 2.34 2.46 2x5fB1 ALA 43 H 0.02 0.39 -0.41 -0.55 8.40 7.85 2x5fB1 ALA 43 HA 0.02 0.01 0.40 -0.75 4.34 4.02 2x5fB1 ALA 43 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 2x5fB1 LYS 44 H 0.02 0.43 -0.44 -0.55 8.42 7.87 2x5fB1 LYS 44 HA 0.01 0.03 0.37 -0.75 4.32 3.98 2x5fB1 LYS 44 HB2 0.01 0.15 0.09 -0.04 1.87 2.08 2x5fB1 LYS 44 HB3 0.01 -0.06 0.08 -0.04 1.79 1.78 2x5fB1 LYS 44 HG2 0.02 0.15 0.10 -0.04 1.46 1.69 2x5fB1 LYS 44 HG3 0.02 -0.05 0.09 -0.04 1.46 1.48 2x5fB1 LYS 44 HD2 0.02 -0.03 0.03 -0.04 1.69 1.67 2x5fB1 LYS 44 HD3 0.02 -0.02 0.00 -0.04 1.68 1.65 2x5fB1 LYS 44 HE2 0.03 0.01 -0.06 -0.04 2.99 2.93 2x5fB1 LYS 44 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.94 2x5fB1 SER 45 H 0.01 0.33 -0.42 -0.55 8.46 7.83 2x5fB1 SER 45 HA -0.00 0.10 0.62 -0.75 4.49 4.46 2x5fB1 SER 45 HB2 0.00 -0.07 0.14 -0.04 3.95 3.99 2x5fB1 SER 45 HB3 0.01 -0.04 0.07 -0.04 3.93 3.92 2x5fB1 THR 46 H 0.00 0.46 -0.45 -0.55 8.28 7.74 2x5fB1 THR 46 HA -0.00 0.11 0.78 -0.75 4.39 4.52 2x5fB1 THR 46 HB 0.04 -0.13 -0.02 -0.04 4.32 4.17 2x5fB1 THR 46 HG23 0.02 -0.01 -0.08 -0.04 1.22 1.12 2x5fB1 THR 47 H -0.06 0.10 0.12 -0.55 8.28 7.90 2x5fB1 THR 47 HA -0.19 0.14 0.46 -0.75 4.39 4.05 2x5fB1 THR 47 HB -0.37 -0.06 0.11 -0.04 4.32 3.96 2x5fB1 THR 47 HG23 -0.66 0.00 -0.05 -0.04 1.22 0.47 2x5fB1 TYR 48 H 0.01 0.07 -0.10 -0.55 8.29 7.72 2x5fB1 TYR 48 HA 0.01 0.19 0.80 -0.75 4.56 4.80 2x5fB1 TYR 48 HB2 0.01 -0.02 0.16 -0.04 3.06 3.16 2x5fB1 TYR 48 HB3 0.01 0.03 0.01 -0.04 2.98 2.98 2x5fB1 TYR 48 HD2 0.00 0.01 -0.01 -0.04 7.15 7.11 2x5fB1 TYR 48 HE2 0.00 0.00 -0.03 -0.04 6.85 6.79 2x5fB1 ASN 49 H 0.04 0.29 -0.09 -0.55 8.53 8.23 2x5fB1 ASN 49 HA 0.05 0.10 0.66 -0.75 4.76 4.81 2x5fB1 ASN 49 HB2 0.01 0.23 -0.03 -0.04 2.88 3.06 2x5fB1 ASN 49 HB3 0.03 -0.02 0.15 -0.04 2.79 2.91 2x5fB1 ASN 49 HD21 0.02 0.02 -0.21 -0.04 7.03 6.83 2x5fB1 ASN 49 HD22 0.02 0.08 -0.13 -0.04 7.74 7.67 2x5fB1 ALA 50 H 0.05 0.27 0.07 -0.55 8.40 8.25 2x5fB1 ALA 50 HA 0.04 0.19 0.69 -0.75 4.34 4.51 2x5fB1 ALA 50 HB3 0.04 0.01 0.07 -0.04 1.41 1.48 2x5fB1 THR 51 H 0.03 0.11 -0.41 -0.55 8.28 7.47 2x5fB1 THR 51 HA 0.02 0.23 0.80 -0.75 4.39 4.69 2x5fB1 THR 51 HB 0.02 -0.01 0.05 -0.04 4.32 4.33 2x5fB1 THR 51 HG23 0.02 -0.00 -0.11 -0.04 1.22 1.09 2x5fB1 ILE 52 H 0.03 0.14 -0.07 -0.55 8.25 7.80 2x5fB1 ILE 52 HA 0.04 0.07 0.34 -0.75 4.18 3.88 2x5fB1 ILE 52 HB 0.04 0.07 0.11 -0.04 1.89 2.07 2x5fB1 ILE 52 HG12 0.04 0.02 -0.06 -0.04 1.49 1.44 2x5fB1 ILE 52 HG13 0.04 -0.05 0.02 -0.04 1.21 1.17 2x5fB1 ILE 52 HG23 0.06 -0.02 -0.11 -0.04 0.93 0.83 2x5fB1 ILE 52 HD13 0.03 0.01 -0.02 -0.04 0.88 0.87 2x5fB1 GLY 53 H 0.07 0.15 0.13 -0.55 8.43 8.23 2x5fB1 GLY 53 HA2 0.05 0.13 0.46 -0.51 4.01 4.15 2x5fB1 GLY 53 HA3 0.08 0.01 0.38 -0.51 4.01 3.97 2x5fB1 MET 54 H 0.06 0.45 -0.57 -0.55 8.47 7.85 2x5fB1 MET 54 HA 0.04 0.14 0.66 -0.75 4.52 4.62 2x5fB1 MET 54 HB2 0.05 -0.05 -0.15 -0.04 2.15 1.96 2x5fB1 MET 54 HB3 0.02 0.04 -0.03 -0.04 2.03 2.01 2x5fB1 MET 54 HG2 -0.03 0.10 0.02 -0.04 2.63 2.68 2x5fB1 MET 54 HG3 0.17 -0.04 -0.39 -0.04 2.56 2.26 2x5fB1 MET 54 HE3 0.08 -0.00 -0.07 -0.04 2.10 2.07 2x5fB1 ALA 55 H 0.01 0.16 0.13 -0.55 8.40 8.15 2x5fB1 ALA 55 HA 0.01 0.15 0.75 -0.75 4.34 4.50 2x5fB1 ALA 55 HB3 -0.01 0.02 0.12 -0.04 1.41 1.49 2x5fB1 THR 56 H 0.01 0.28 0.25 -0.55 8.28 8.28 2x5fB1 THR 56 HA 0.01 0.04 0.99 -0.75 4.39 4.68 2x5fB1 THR 56 HB 0.03 0.10 0.02 -0.04 4.32 4.42 2x5fB1 THR 56 HG23 0.03 0.02 -0.36 -0.04 1.22 0.88 2x5fB1 ASN 57 H 0.01 0.77 0.29 -0.55 8.53 9.05 2x5fB1 ASN 57 HA 0.01 0.17 0.51 -0.75 4.76 4.69 2x5fB1 ASN 57 HB2 -0.01 -0.11 0.21 -0.04 2.88 2.92 2x5fB1 ASN 57 HB3 -0.02 0.10 -0.04 -0.04 2.79 2.79 2x5fB1 ASN 57 HD21 -0.10 0.03 -0.12 -0.04 7.03 6.81 2x5fB1 ASN 57 HD22 -0.07 0.02 -0.07 -0.04 7.74 7.58 2x5fB1 LYS 58 H 0.00 0.15 0.15 -0.55 8.42 8.16 2x5fB1 LYS 58 HA 0.01 0.12 0.30 -0.75 4.32 4.00 2x5fB1 LYS 58 HB2 0.01 0.05 0.09 -0.04 1.87 1.98 2x5fB1 LYS 58 HB3 0.01 0.01 0.14 -0.04 1.79 1.91 2x5fB1 LYS 58 HG2 -0.00 -0.06 0.09 -0.04 1.46 1.45 2x5fB1 LYS 58 HG3 0.00 0.03 -0.09 -0.04 1.46 1.35 2x5fB1 LYS 58 HD2 -0.00 0.00 -0.01 -0.04 1.69 1.64 2x5fB1 LYS 58 HD3 0.00 0.03 -0.01 -0.04 1.68 1.66 2x5fB1 LYS 58 HE2 0.00 0.01 0.01 -0.04 2.99 2.98 2x5fB1 LYS 58 HE3 0.01 0.01 0.04 -0.04 2.99 3.01 2x5fB1 ASP 59 H 0.01 0.01 -0.29 -0.55 8.40 7.58 2x5fB1 ASP 59 HA 0.02 0.28 0.97 -0.75 4.63 5.14 2x5fB1 ASP 59 HB2 0.04 0.00 0.17 -0.04 2.71 2.87 2x5fB1 ASP 59 HB3 0.02 0.05 -0.00 -0.04 2.70 2.72 2x5fB1 GLY 60 H 0.03 0.35 -0.10 -0.55 8.43 8.16 2x5fB1 GLY 60 HA2 0.05 0.06 0.17 -0.51 4.01 3.77 2x5fB1 GLY 60 HA3 0.08 0.14 0.89 -0.51 4.01 4.61 2x5fB1 LYS 61 H 0.11 0.08 0.10 -0.55 8.42 8.16 2x5fB1 LYS 61 HA 0.05 0.13 0.61 -0.75 4.32 4.35 2x5fB1 LYS 61 HB2 0.11 -0.10 0.02 -0.04 1.87 1.87 2x5fB1 LYS 61 HB3 0.07 0.21 0.03 -0.04 1.79 2.06 2x5fB1 LYS 61 HG2 0.05 -0.00 -0.04 -0.04 1.46 1.42 2x5fB1 LYS 61 HG3 0.04 0.05 -0.05 -0.04 1.46 1.46 2x5fB1 LYS 61 HD2 0.05 -0.04 -0.19 -0.04 1.69 1.46 2x5fB1 LYS 61 HD3 0.06 -0.07 0.02 -0.04 1.68 1.64 2x5fB1 LYS 61 HE2 0.04 0.02 -0.01 -0.04 2.99 2.99 2x5fB1 LYS 61 HE3 0.04 0.02 -0.07 -0.04 2.99 2.95 2x5fB1 MET 62 H 0.00 0.74 0.30 -0.55 8.47 8.96 2x5fB1 MET 62 HA -0.18 0.04 0.65 -0.75 4.52 4.28 2x5fB1 MET 62 HB2 -0.05 0.02 0.01 -0.04 2.15 2.09 2x5fB1 MET 62 HB3 -0.11 -0.02 -0.02 -0.04 2.03 1.85 2x5fB1 MET 62 HG2 -0.08 -0.02 -0.14 -0.04 2.63 2.34 2x5fB1 MET 62 HG3 -0.03 -0.07 -0.42 -0.04 2.56 1.99 2x5fB1 MET 62 HE3 -0.05 -0.01 -0.04 -0.04 2.10 1.96 2x5fB1 PHE 63 H -0.55 0.30 0.16 -0.55 8.34 7.70 2x5fB1 PHE 63 HA -0.36 0.13 0.44 -0.75 4.62 4.07 2x5fB1 PHE 63 HB2 -1.48 -0.04 0.03 -0.04 3.15 1.62 2x5fB1 PHE 63 HB3 -1.03 0.15 -0.17 -0.04 3.06 1.97 2x5fB1 PHE 63 HD2 -0.24 0.09 -0.57 -0.04 7.28 6.52 2x5fB1 PHE 63 HE2 -0.02 0.01 -0.09 -0.04 7.38 7.25 2x5fB1 PHE 63 HZ 0.00 0.01 -0.04 -0.04 7.32 7.25 2x5fB1 ALA 64 H -0.06 0.20 0.12 -0.55 8.40 8.12 2x5fB1 ALA 64 HA -0.08 0.17 0.82 -0.75 4.34 4.50 2x5fB1 ALA 64 HB3 0.04 0.02 0.13 -0.04 1.41 1.56 2x5fB1 SER 65 H -0.04 0.26 0.17 -0.55 8.46 8.29 2x5fB1 SER 65 HA 0.32 0.09 0.38 -0.75 4.49 4.52 2x5fB1 SER 66 H 0.07 0.04 -0.29 -0.55 8.46 7.73 2x5fB1 SER 66 HA 0.06 0.13 0.38 -0.75 4.49 4.31 2x5fB1 LEU 67 H 0.17 0.14 -0.20 -0.55 8.37 7.94 2x5fB1 LEU 67 HA 0.13 0.13 0.60 -0.75 4.35 4.45 2x5fB1 LEU 67 HB2 0.31 -0.03 0.17 -0.04 1.64 2.05 2x5fB1 LEU 67 HB3 0.52 0.05 -0.07 -0.04 1.64 2.10 2x5fB1 LEU 67 HG 0.14 -0.05 0.02 -0.04 1.64 1.71 2x5fB1 LEU 67 HD13 0.26 0.00 0.01 -0.04 0.93 1.17 2x5fB1 LEU 67 HD23 0.11 0.02 0.02 -0.04 0.89 1.00 2x5fB1 ASP 68 H 0.41 0.36 -0.05 -0.55 8.40 8.57 2x5fB1 ASP 68 HA 0.39 0.04 0.37 -0.75 4.63 4.67 2x5fB1 ASP 68 HB2 0.26 -0.05 0.02 -0.04 2.71 2.90 2x5fB1 ASP 68 HB3 0.33 0.06 0.10 -0.04 2.70 3.15 2x5fB1 ALA 69 H 0.16 0.43 -0.35 -0.55 8.40 8.09 2x5fB1 ALA 69 HA 0.08 0.05 0.43 -0.75 4.34 4.14 2x5fB1 ALA 69 HB3 0.05 0.02 0.08 -0.04 1.41 1.51 2x5fB1 MET 70 H -0.01 0.44 -0.55 -0.55 8.47 7.80 2x5fB1 MET 70 HA -0.18 0.06 0.56 -0.75 4.52 4.21 2x5fB1 MET 70 HB2 -0.49 0.15 0.11 -0.04 2.15 1.88 2x5fB1 MET 70 HB3 -0.47 -0.08 0.15 -0.04 2.03 1.59 2x5fB1 MET 70 HG2 -0.11 -0.04 0.01 -0.04 2.63 2.45 2x5fB1 MET 70 HG3 -0.06 0.17 0.10 -0.04 2.56 2.73 2x5fB1 MET 70 HE3 -0.03 -0.01 -0.02 -0.04 2.10 2.00 2x5fB1 PHE 71 H 0.06 0.47 -0.35 -0.55 8.34 7.96 2x5fB1 PHE 71 HA -0.06 0.12 0.90 -0.75 4.62 4.82 2x5fB1 PHE 71 HB2 -0.10 0.07 -0.01 -0.04 3.15 3.06 2x5fB1 PHE 71 HB3 -0.12 -0.03 0.03 -0.04 3.06 2.90 2x5fB1 PHE 71 HD2 -0.13 0.03 -0.01 -0.04 7.28 7.13 2x5fB1 PHE 71 HE2 -0.20 -0.04 -0.09 -0.04 7.38 7.01 2x5fB1 PHE 71 HZ -0.18 -0.03 -0.05 -0.04 7.32 7.02 2x5fB1 ASN 72 H 0.08 0.21 0.19 -0.55 8.53 8.47 2x5fB1 ASN 72 HA 0.03 0.19 0.78 -0.75 4.76 5.01 2x5fB1 ASN 72 HB2 0.01 -0.01 0.02 -0.04 2.88 2.87 2x5fB1 ASN 72 HB3 0.01 -0.04 0.08 -0.04 2.79 2.80 2x5fB1 ASN 72 HD21 -0.01 0.05 -0.11 -0.04 7.03 6.92 2x5fB1 ASN 72 HD22 0.00 -0.03 -0.05 -0.04 7.74 7.63 2x5fB1 ASP 73 H -0.00 0.17 0.08 -0.55 8.40 8.10 2x5fB1 ASP 73 HA -0.01 0.01 0.31 -0.75 4.63 4.19 2x5fB1 ASP 73 HB2 -0.12 0.19 -0.21 -0.04 2.71 2.53 2x5fB1 ASP 73 HB3 -0.12 -0.00 0.09 -0.04 2.70 2.62 2x5fB1 LEU 74 H -0.08 0.18 -0.86 -0.55 8.37 7.07 2x5fB1 LEU 74 HA -0.14 0.12 0.85 -0.75 4.35 4.43 2x5fB1 LEU 74 HB2 -0.20 -0.02 -0.11 -0.04 1.64 1.26 2x5fB1 LEU 74 HB3 -0.23 0.01 -0.13 -0.04 1.64 1.25 2x5fB1 LEU 74 HG -0.19 0.17 -0.04 -0.04 1.64 1.54 2x5fB1 LEU 74 HD13 -0.27 0.01 -0.04 -0.04 0.93 0.60 2x5fB1 LEU 74 HD23 -0.42 0.01 -0.19 -0.04 0.89 0.24 2x5fB1 THR 75 H -0.02 0.11 0.07 -0.55 8.28 7.89 2x5fB1 THR 75 HA -0.03 0.21 0.54 -0.75 4.39 4.36 2x5fB1 THR 75 HB -0.01 0.02 0.12 -0.04 4.32 4.41 2x5fB1 THR 75 HG23 0.02 0.04 -0.01 -0.04 1.22 1.23 2x5fB1 PRO 76 HA -0.15 0.11 0.47 -0.51 4.44 4.35 2x5fB1 PRO 76 HB2 -0.06 0.01 0.07 -0.04 2.28 2.26 2x5fB1 PRO 76 HB3 -0.71 0.06 0.06 -0.04 2.02 1.39 2x5fB1 PRO 76 HG2 0.06 0.09 0.09 -0.04 2.03 2.22 2x5fB1 PRO 76 HG3 -0.19 0.07 0.07 -0.04 2.03 1.94 2x5fB1 PRO 76 HD2 -0.00 0.09 0.22 -0.04 3.68 3.94 2x5fB1 PRO 76 HD3 -0.02 0.21 0.18 -0.04 3.65 3.98 2x5fB1 ASP 77 H -0.02 0.15 -0.17 -0.55 8.40 7.81 2x5fB1 ASP 77 HA -0.01 0.10 0.50 -0.75 4.63 4.48 2x5fB1 ASP 77 HB2 -0.00 -0.02 0.02 -0.04 2.71 2.67 2x5fB1 ASP 77 HB3 0.00 0.06 0.04 -0.04 2.70 2.75 2x5fB1 GLU 78 H -0.10 0.39 -0.57 -0.55 8.60 7.78 2x5fB1 GLU 78 HA -0.08 0.16 0.73 -0.75 4.29 4.34 2x5fB1 GLU 78 HB2 -0.11 0.04 0.06 -0.04 2.09 2.04 2x5fB1 GLU 78 HB3 -0.10 0.00 0.10 -0.04 1.99 1.96 2x5fB1 GLU 78 HG2 0.01 0.02 -0.00 -0.04 2.34 2.33 2x5fB1 GLU 78 HG3 -0.00 -0.09 -0.13 -0.04 2.34 2.08 2x5fB1 ILE 79 H -0.24 0.30 -0.30 -0.55 8.25 7.46 2x5fB1 ILE 79 HA -0.58 0.11 0.82 -0.75 4.18 3.78 2x5fB1 ILE 79 HB -0.76 -0.00 0.13 -0.04 1.89 1.21 2x5fB1 ILE 79 HG12 -1.14 -0.01 -0.16 -0.04 1.49 0.14 2x5fB1 ILE 79 HG13 -0.48 -0.05 -0.48 -0.04 1.21 0.15 2x5fB1 ILE 79 HG23 -1.58 -0.01 -0.17 -0.04 0.93 -0.88 2x5fB1 ILE 79 HD13 -0.34 -0.02 -0.24 -0.04 0.88 0.24 2x5fB1 PHE 80 H -0.14 0.41 0.21 -0.55 8.34 8.27 2x5fB1 PHE 80 HA -0.15 0.14 0.46 -0.75 4.62 4.31 2x5fB1 PHE 80 HB2 -0.13 0.02 0.07 -0.04 3.15 3.06 2x5fB1 PHE 80 HB3 -0.08 -0.00 0.01 -0.04 3.06 2.95 2x5fB1 PHE 80 HD2 -0.26 0.06 0.05 -0.04 7.28 7.08 2x5fB1 PHE 80 HE2 -0.28 -0.02 -0.04 -0.04 7.38 7.00 2x5fB1 PHE 80 HZ 0.04 -0.08 -0.18 -0.04 7.32 7.06 2x5fB1 PRO 81 HA -0.09 0.04 0.42 -0.51 4.44 4.30 2x5fB1 PRO 81 HB2 0.01 0.17 -0.13 -0.04 2.28 2.29 2x5fB1 PRO 81 HB3 0.02 -0.04 0.09 -0.04 2.02 2.06 2x5fB1 PRO 81 HG2 -0.00 0.17 0.09 -0.04 2.03 2.25 2x5fB1 PRO 81 HG3 0.03 -0.06 0.05 -0.04 2.03 2.01 2x5fB1 PRO 81 HD2 -0.06 0.09 -0.15 -0.04 3.68 3.52 2x5fB1 PRO 81 HD3 0.06 0.07 0.19 -0.04 3.65 3.93 2x5fB1 TYR 82 H 0.01 0.04 0.11 -0.55 8.29 7.89 2x5fB1 TYR 82 HA -0.01 0.10 0.64 -0.75 4.56 4.54 2x5fB1 TYR 82 HB2 0.01 -0.10 0.04 -0.04 3.06 2.97 2x5fB1 TYR 82 HB3 0.01 0.23 -0.08 -0.04 2.98 3.09 2x5fB1 TYR 82 HD2 0.01 -0.01 0.02 -0.04 7.15 7.12 2x5fB1 TYR 82 HE2 0.01 0.05 0.01 -0.04 6.85 6.87 2x5fB1 ALA 83 H 0.09 0.18 0.11 -0.55 8.40 8.23 2x5fB1 ALA 83 HA 0.03 0.07 0.64 -0.75 4.34 4.33 2x5fB1 ALA 83 HB3 0.00 -0.02 0.00 -0.04 1.41 1.36 2x5fB1 PRO 84 HA 0.02 0.18 0.50 -0.51 4.44 4.63 2x5fB1 PRO 84 HB2 -0.01 -0.04 -0.07 -0.04 2.28 2.12 2x5fB1 PRO 84 HB3 0.01 0.06 0.09 -0.04 2.02 2.14 2x5fB1 PRO 84 HG2 0.01 0.03 -0.00 -0.04 2.03 2.03 2x5fB1 PRO 84 HG3 0.03 0.08 0.03 -0.04 2.03 2.12 2x5fB1 PRO 84 HD2 0.01 -0.07 -0.17 -0.04 3.68 3.41 2x5fB1 PRO 84 HD3 0.03 0.20 0.12 -0.04 3.65 3.96 2x5fB1 PRO 85 HA -0.01 0.15 0.57 -0.51 4.44 4.64 2x5fB1 PRO 85 HB2 -0.06 0.00 0.06 -0.04 2.28 2.25 2x5fB1 PRO 85 HB3 0.03 0.26 0.23 -0.04 2.02 2.49 2x5fB1 PRO 85 HG2 -0.15 -0.04 0.12 -0.04 2.03 1.92 2x5fB1 PRO 85 HG3 0.17 0.06 0.14 -0.04 2.03 2.36 2x5fB1 PRO 85 HD2 0.02 0.02 0.24 -0.04 3.68 3.91 2x5fB1 PRO 85 HD3 0.03 0.19 0.21 -0.04 3.65 4.04 2x5fB1 GLN 86 H -0.07 0.07 -0.22 -0.55 8.47 7.70 2x5fB1 GLN 86 HA -0.05 0.17 0.61 -0.75 4.36 4.33 2x5fB1 GLN 86 HB2 -0.04 0.00 0.13 -0.04 2.15 2.20 2x5fB1 GLN 86 HB3 -0.11 -0.02 0.06 -0.04 2.02 1.91 2x5fB1 GLN 86 HG2 -0.02 0.21 -0.26 -0.04 2.40 2.29 2x5fB1 GLN 86 HG3 -0.03 -0.02 -0.04 -0.04 2.39 2.26 2x5fB1 GLN 86 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.90 2x5fB1 GLN 86 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.61 2x5fB1 GLY 87 H -0.02 0.35 -0.55 -0.55 8.43 7.66 2x5fB1 GLY 87 HA2 -0.03 0.04 0.26 -0.51 4.01 3.77 2x5fB1 GLY 87 HA3 -0.03 0.09 0.70 -0.51 4.01 4.26 2x5fB1 ILE 88 H -0.00 0.13 0.10 -0.55 8.25 7.93 2x5fB1 ILE 88 HA 0.02 0.09 0.51 -0.75 4.18 4.04 2x5fB1 ILE 88 HB 0.03 -0.01 0.13 -0.04 1.89 2.00 2x5fB1 ILE 88 HG12 -0.00 -0.01 0.09 -0.04 1.49 1.52 2x5fB1 ILE 88 HG13 -0.00 0.07 0.01 -0.04 1.21 1.25 2x5fB1 ILE 88 HG23 0.02 -0.06 -0.07 -0.04 0.93 0.78 2x5fB1 ILE 88 HD13 0.01 0.03 0.04 -0.04 0.88 0.92 2x5fB1 GLU 89 H 0.02 0.18 0.21 -0.55 8.60 8.47 2x5fB1 GLU 89 HA 0.04 0.16 0.26 -0.75 4.29 3.99 2x5fB1 GLU 89 HB2 0.02 -0.03 0.15 -0.04 2.09 2.19 2x5fB1 GLU 89 HB3 0.02 0.03 0.01 -0.04 1.99 2.01 2x5fB1 GLU 89 HG2 0.02 0.04 0.10 -0.04 2.34 2.45 2x5fB1 GLU 89 HG3 0.02 0.02 0.04 -0.04 2.34 2.38 2x5fB1 GLU 90 H 0.03 0.10 -0.12 -0.55 8.60 8.06 2x5fB1 GLU 90 HA 0.03 0.10 0.44 -0.75 4.29 4.10 2x5fB1 GLU 90 HB2 0.01 0.02 0.07 -0.04 2.09 2.16 2x5fB1 GLU 90 HB3 0.02 -0.01 -0.01 -0.04 1.99 1.96 2x5fB1 GLU 90 HG2 0.01 0.03 -0.17 -0.04 2.34 2.17 2x5fB1 GLU 90 HG3 0.01 -0.01 0.05 -0.04 2.34 2.35 2x5fB1 LEU 91 H 0.06 0.12 -0.34 -0.55 8.37 7.66 2x5fB1 LEU 91 HA 0.12 0.05 0.41 -0.75 4.35 4.19 2x5fB1 LEU 91 HB2 0.10 -0.01 0.06 -0.04 1.64 1.74 2x5fB1 LEU 91 HB3 0.11 0.17 0.09 -0.04 1.64 1.97 2x5fB1 LEU 91 HG 0.38 0.02 -0.27 -0.04 1.64 1.73 2x5fB1 LEU 91 HD13 0.28 -0.02 -0.07 -0.04 0.93 1.07 2x5fB1 LEU 91 HD23 0.05 0.02 0.03 -0.04 0.89 0.94 2x5fB1 ARG 92 H 0.10 0.44 -0.19 -0.55 8.46 8.25 2x5fB1 ARG 92 HA 0.17 0.02 0.37 -0.75 4.34 4.15 2x5fB1 ARG 92 HB2 0.07 0.09 0.11 -0.04 1.90 2.12 2x5fB1 ARG 92 HB3 0.08 0.06 -0.03 -0.04 1.80 1.87 2x5fB1 ARG 92 HG2 0.12 0.04 0.04 -0.04 1.67 1.84 2x5fB1 ARG 92 HG3 0.08 0.04 -0.16 -0.04 1.67 1.59 2x5fB1 ARG 92 HD2 0.03 0.07 -0.19 -0.04 3.22 3.09 2x5fB1 ARG 92 HD3 0.04 -0.12 -0.08 -0.04 3.22 3.01 2x5fB1 ASP 93 H 0.06 0.44 -0.20 -0.55 8.40 8.15 2x5fB1 ASP 93 HA 0.03 0.03 0.42 -0.75 4.63 4.36 2x5fB1 ASP 93 HB2 0.03 0.12 0.20 -0.04 2.71 3.02 2x5fB1 ASP 93 HB3 0.02 -0.03 -0.01 -0.04 2.70 2.63 2x5fB1 LEU 94 H 0.06 0.62 -0.04 -0.55 8.37 8.46 2x5fB1 LEU 94 HA 0.01 0.01 0.36 -0.75 4.35 3.98 2x5fB1 LEU 94 HB2 0.10 0.04 0.13 -0.04 1.64 1.87 2x5fB1 LEU 94 HB3 0.07 -0.02 -0.01 -0.04 1.64 1.64 2x5fB1 LEU 94 HG 0.03 0.03 0.05 -0.04 1.64 1.70 2x5fB1 LEU 94 HD13 0.02 0.00 -0.08 -0.04 0.93 0.83 2x5fB1 LEU 94 HD23 0.00 0.00 -0.08 -0.04 0.89 0.78 2x5fB1 TRP 95 H 0.14 0.60 -0.26 -0.55 7.97 7.90 2x5fB1 TRP 95 HA -0.24 0.02 0.50 -0.75 4.62 4.15 2x5fB1 TRP 95 HB2 -0.66 0.05 -0.00 -0.04 3.23 2.58 2x5fB1 TRP 95 HB3 -0.66 0.11 0.01 -0.04 3.23 2.66 2x5fB1 TRP 95 HD1 -0.64 0.06 -0.26 -0.04 7.22 6.33 2x5fB1 TRP 95 HE1 -0.34 -0.06 -0.19 -0.04 10.20 9.57 2x5fB1 TRP 95 HE3 -0.17 0.07 -0.12 -0.04 7.59 7.32 2x5fB1 TRP 95 HZ2 -0.18 -0.10 -0.12 -0.04 7.44 7.00 2x5fB1 TRP 95 HZ3 -0.52 0.04 -0.15 -0.04 7.13 6.47 2x5fB1 TRP 95 HH2 -0.56 0.06 -0.28 -0.04 7.19 6.37 2x5fB1 GLN 96 H 0.02 0.57 -0.14 -0.55 8.47 8.37 2x5fB1 GLN 96 HA -0.10 -0.02 0.46 -0.75 4.36 3.95 2x5fB1 GLN 96 HB2 0.02 0.10 0.18 -0.04 2.15 2.40 2x5fB1 GLN 96 HB3 -0.01 0.10 0.15 -0.04 2.02 2.23 2x5fB1 GLN 96 HG2 -0.02 -0.06 -0.13 -0.04 2.40 2.16 2x5fB1 GLN 96 HG3 -0.00 -0.01 0.04 -0.04 2.39 2.37 2x5fB1 GLN 96 HE21 0.04 -0.01 -0.13 -0.04 6.97 6.83 2x5fB1 GLN 96 HE22 0.04 0.11 -0.01 -0.04 7.69 7.79 2x5fB1 GLN 97 H -0.06 0.59 -0.12 -0.55 8.47 8.34 2x5fB1 GLN 97 HA -0.06 0.00 0.45 -0.75 4.36 4.00 2x5fB1 GLN 97 HB2 -0.05 0.15 0.17 -0.04 2.15 2.38 2x5fB1 GLN 97 HB3 -0.05 -0.04 0.02 -0.04 2.02 1.92 2x5fB1 GLN 97 HG2 -0.02 -0.05 0.02 -0.04 2.40 2.31 2x5fB1 GLN 97 HG3 -0.02 0.08 0.04 -0.04 2.39 2.45 2x5fB1 GLN 97 HE21 0.00 -0.05 -0.15 -0.04 6.97 6.73 2x5fB1 GLN 97 HE22 0.00 0.08 -0.35 -0.04 7.69 7.38 2x5fB1 LYS 98 H -0.22 0.52 -0.17 -0.55 8.42 7.99 2x5fB1 LYS 98 HA -0.18 -0.00 0.39 -0.75 4.32 3.78 2x5fB1 LYS 98 HB2 -0.28 0.04 0.14 -0.04 1.87 1.72 2x5fB1 LYS 98 HB3 -0.79 0.12 0.19 -0.04 1.79 1.28 2x5fB1 LYS 98 HG2 -0.57 -0.03 -0.30 -0.04 1.46 0.52 2x5fB1 LYS 98 HG3 -0.25 -0.02 -0.00 -0.04 1.46 1.15 2x5fB1 LYS 98 HD2 -0.41 0.02 -0.04 -0.04 1.69 1.22 2x5fB1 LYS 98 HD3 -2.22 -0.03 -0.06 -0.04 1.68 -0.67 2x5fB1 LYS 98 HE2 -0.08 0.03 -0.06 -0.04 2.99 2.84 2x5fB1 LYS 98 HE3 -0.43 -0.04 -0.09 -0.04 2.99 2.39 2x5fB1 MET 99 H -0.45 0.63 -0.15 -0.55 8.47 7.95 2x5fB1 MET 99 HA -0.31 -0.06 0.37 -0.75 4.52 3.76 2x5fB1 MET 99 HB2 -0.20 0.20 0.14 -0.04 2.15 2.25 2x5fB1 MET 99 HB3 -0.15 -0.07 -0.09 -0.04 2.03 1.67 2x5fB1 MET 99 HG2 -0.39 -0.11 -0.03 -0.04 2.63 2.06 2x5fB1 MET 99 HG3 -0.53 0.18 -0.04 -0.04 2.56 2.13 2x5fB1 MET 99 HE3 0.01 -0.02 -0.16 -0.04 2.10 1.89 2x5fB1 LEU 100 H -0.13 0.58 -0.22 -0.55 8.37 8.06 2x5fB1 LEU 100 HA -0.04 0.07 0.35 -0.75 4.35 3.98 2x5fB1 LEU 100 HB2 -0.05 0.10 0.15 -0.04 1.64 1.79 2x5fB1 LEU 100 HB3 -0.03 -0.03 -0.01 -0.04 1.64 1.54 2x5fB1 LEU 100 HG -0.04 0.11 -0.02 -0.04 1.64 1.65 2x5fB1 LEU 100 HD13 -0.02 -0.04 -0.08 -0.04 0.93 0.75 2x5fB1 LEU 100 HD23 0.00 -0.02 -0.15 -0.04 0.89 0.68 2x5fB1 ARG 101 H -0.09 0.53 -0.15 -0.55 8.46 8.20 2x5fB1 ARG 101 HA -0.04 0.01 0.43 -0.75 4.34 3.99 2x5fB1 ARG 101 HB2 -0.05 -0.01 0.09 -0.04 1.90 1.89 2x5fB1 ARG 101 HB3 -0.08 0.10 0.17 -0.04 1.80 1.95 2x5fB1 ARG 101 HG2 -0.03 0.01 -0.20 -0.04 1.67 1.40 2x5fB1 ARG 101 HG3 -0.03 -0.04 0.03 -0.04 1.67 1.59 2x5fB1 ARG 101 HD2 -0.02 -0.04 -0.02 -0.04 3.22 3.09 2x5fB1 ARG 101 HD3 -0.03 -0.02 -0.01 -0.04 3.22 3.12 2x5fB1 ASP 102 H -0.08 0.56 -0.13 -0.55 8.40 8.21 2x5fB1 ASP 102 HA 0.01 0.03 0.48 -0.75 4.63 4.40 2x5fB1 ASP 102 HB2 -0.07 0.06 0.10 -0.04 2.71 2.77 2x5fB1 ASP 102 HB3 0.21 -0.09 0.07 -0.04 2.70 2.84 2x5fB1 ASN 103 H -0.04 0.41 -0.50 -0.55 8.53 7.86 2x5fB1 ASN 103 HA -0.03 0.06 0.92 -0.75 4.76 4.96 2x5fB1 ASN 103 HB2 -0.02 0.23 0.16 -0.04 2.88 3.20 2x5fB1 ASN 103 HB3 0.00 -0.18 0.11 -0.04 2.79 2.68 2x5fB1 ASN 103 HD21 -0.26 -0.12 -0.06 -0.04 7.03 6.56 2x5fB1 ASN 103 HD22 -0.12 0.53 0.06 -0.04 7.74 8.17 2x5fB1 PRO 104 HA -0.01 0.20 0.39 -0.51 4.44 4.51 2x5fB1 PRO 104 HB2 -0.01 -0.05 -0.05 -0.04 2.28 2.13 2x5fB1 PRO 104 HB3 -0.01 0.02 0.08 -0.04 2.02 2.08 2x5fB1 PRO 104 HG2 -0.03 -0.04 0.04 -0.04 2.03 1.95 2x5fB1 PRO 104 HG3 -0.02 0.14 0.04 -0.04 2.03 2.15 2x5fB1 PRO 104 HD2 -0.05 -0.04 0.12 -0.04 3.68 3.68 2x5fB1 PRO 104 HD3 -0.03 0.31 -0.45 -0.04 3.65 3.44 2x5fB1 GLU 105 H -0.01 0.01 -0.35 -0.55 8.60 7.71 2x5fB1 GLU 105 HA 0.02 0.17 0.59 -0.75 4.29 4.31 2x5fB1 GLU 105 HB2 0.03 -0.07 -0.06 -0.04 2.09 1.94 2x5fB1 GLU 105 HB3 0.03 0.03 0.06 -0.04 1.99 2.07 2x5fB1 GLU 105 HG2 0.03 0.07 -0.09 -0.04 2.34 2.30 2x5fB1 GLU 105 HG3 0.02 -0.05 -0.05 -0.04 2.34 2.21 2x5fB1 LEU 106 H 0.01 0.47 -0.31 -0.55 8.37 8.00 2x5fB1 LEU 106 HA 0.01 0.05 0.65 -0.75 4.35 4.31 2x5fB1 LEU 106 HB2 0.04 -0.18 0.00 -0.04 1.64 1.46 2x5fB1 LEU 106 HB3 0.02 0.25 0.07 -0.04 1.64 1.93 2x5fB1 LEU 106 HG 0.07 0.04 -0.40 -0.04 1.64 1.31 2x5fB1 LEU 106 HD13 0.06 -0.04 -0.09 -0.04 0.93 0.82 2x5fB1 LEU 106 HD23 0.16 -0.02 -0.19 -0.04 0.89 0.79 2x5fB1 SER 107 H 0.03 0.17 0.11 -0.55 8.46 8.22 2x5fB1 SER 107 HA 0.02 0.21 0.81 -0.75 4.49 4.78 2x5fB1 SER 107 HB2 0.04 0.13 -0.02 -0.04 3.95 4.05 2x5fB1 SER 107 HB3 0.05 0.01 0.09 -0.04 3.93 4.04 2x5fB1 ILE 108 H 0.02 0.21 0.12 -0.55 8.25 8.05 2x5fB1 ILE 108 HA 0.04 0.12 0.35 -0.75 4.18 3.94 2x5fB1 ILE 108 HB 0.02 0.04 0.09 -0.04 1.89 1.99 2x5fB1 ILE 108 HG12 0.03 0.03 -0.09 -0.04 1.49 1.42 2x5fB1 ILE 108 HG13 0.03 0.03 0.03 -0.04 1.21 1.26 2x5fB1 ILE 108 HG23 0.02 0.00 -0.03 -0.04 0.93 0.88 2x5fB1 ILE 108 HD13 0.02 -0.01 -0.03 -0.04 0.88 0.81 2x5fB1 ASP 109 H 0.04 0.02 -0.28 -0.55 8.40 7.63 2x5fB1 ASP 109 HA 0.04 0.12 0.46 -0.75 4.63 4.49 2x5fB1 ASP 109 HB2 0.04 -0.02 -0.01 -0.04 2.71 2.69 2x5fB1 ASP 109 HB3 0.03 0.04 0.08 -0.04 2.70 2.82 2x5fB1 ASN 110 H 0.06 0.37 -0.40 -0.55 8.53 8.01 2x5fB1 ASN 110 HA 0.07 0.14 0.59 -0.75 4.76 4.81 2x5fB1 ASN 110 HB2 0.04 0.01 0.07 -0.04 2.88 2.95 2x5fB1 ASN 110 HB3 0.00 -0.02 0.07 -0.04 2.79 2.80 2x5fB1 ASN 110 HD21 0.18 0.01 -0.04 -0.04 7.03 7.14 2x5fB1 ASN 110 HD22 0.08 -0.04 0.01 -0.04 7.74 7.75 2x5fB1 MET 111 H 0.09 0.35 -0.25 -0.55 8.47 8.11 2x5fB1 MET 111 HA 0.19 0.12 0.95 -0.75 4.52 5.03 2x5fB1 MET 111 HB2 0.25 -0.01 0.07 -0.04 2.15 2.41 2x5fB1 MET 111 HB3 0.30 -0.08 -0.16 -0.04 2.03 2.05 2x5fB1 MET 111 HG2 0.11 -0.02 -0.11 -0.04 2.63 2.57 2x5fB1 MET 111 HG3 0.10 0.10 -0.15 -0.04 2.56 2.57 2x5fB1 MET 111 HE3 0.04 -0.02 -0.20 -0.04 2.10 1.87 2x5fB1 SER 112 H 0.23 0.38 0.27 -0.55 8.46 8.79 2x5fB1 SER 112 HA 0.12 0.09 0.70 -0.75 4.49 4.65 2x5fB1 SER 112 HB2 0.20 0.06 0.13 -0.04 3.95 4.30 2x5fB1 SER 112 HB3 0.27 -0.01 0.13 -0.04 3.93 4.28 2x5fB1 ARG 113 H 0.09 0.09 0.10 -0.55 8.46 8.18 2x5fB1 ARG 113 HA 0.06 0.15 0.67 -0.75 4.34 4.47 2x5fB1 ARG 113 HB2 0.06 -0.05 0.09 -0.04 1.90 1.96 2x5fB1 ARG 113 HB3 0.06 0.06 -0.05 -0.04 1.80 1.83 2x5fB1 ARG 113 HG2 0.04 0.04 -0.01 -0.04 1.67 1.70 2x5fB1 ARG 113 HG3 0.05 -0.01 -0.01 -0.04 1.67 1.67 2x5fB1 ARG 113 HD2 0.04 -0.01 -0.02 -0.04 3.22 3.18 2x5fB1 ARG 113 HD3 0.04 -0.03 -0.01 -0.04 3.22 3.18 2x5fB1 PRO 114 HA 0.03 0.15 0.28 -0.51 4.44 4.38 2x5fB1 PRO 114 HB2 0.15 -0.02 -0.15 -0.04 2.28 2.22 2x5fB1 PRO 114 HB3 0.10 -0.05 -0.14 -0.04 2.02 1.88 2x5fB1 PRO 114 HG2 0.08 0.08 0.03 -0.04 2.03 2.18 2x5fB1 PRO 114 HG3 0.07 0.01 -0.07 -0.04 2.03 1.99 2x5fB1 PRO 114 HD2 0.05 0.08 0.19 -0.04 3.68 3.96 2x5fB1 PRO 114 HD3 0.04 0.25 0.19 -0.04 3.65 4.09 2x5fB1 ILE 115 H 0.02 0.55 0.35 -0.55 8.25 8.61 2x5fB1 ILE 115 HA 0.04 0.21 0.88 -0.75 4.18 4.55 2x5fB1 ILE 115 HB -0.02 -0.07 0.17 -0.04 1.89 1.93 2x5fB1 ILE 115 HG12 0.03 -0.02 0.06 -0.04 1.49 1.51 2x5fB1 ILE 115 HG13 0.07 0.15 -0.00 -0.04 1.21 1.38 2x5fB1 ILE 115 HG23 -0.04 0.03 -0.10 -0.04 0.93 0.77 2x5fB1 ILE 115 HD13 0.13 -0.03 -0.00 -0.04 0.88 0.94 2x5fB1 VAL 116 H -0.04 0.61 0.22 -0.55 8.24 8.49 2x5fB1 VAL 116 HA -0.55 0.16 0.65 -0.75 4.13 3.63 2x5fB1 VAL 116 HB -0.13 -0.02 -0.02 -0.04 2.12 1.91 2x5fB1 VAL 116 HG13 -0.40 -0.01 -0.00 -0.04 0.97 0.52 2x5fB1 VAL 116 HG23 -0.05 -0.00 0.02 -0.04 0.95 0.88 2x5fB1 THR 117 H -0.44 0.57 0.20 -0.55 8.28 8.06 2x5fB1 THR 117 HA -0.01 0.26 0.68 -0.75 4.39 4.56 2x5fB1 THR 117 HB -0.13 -0.06 -0.17 -0.04 4.32 3.91 2x5fB1 THR 117 HG23 -0.21 0.06 -0.34 -0.04 1.22 0.69 2x5fB1 ASN 118 H 0.60 0.20 0.00 -0.55 8.53 8.79 2x5fB1 ASN 118 HA -0.07 0.43 0.69 -0.75 4.76 5.06 2x5fB1 ASN 118 HB2 -0.21 0.07 0.12 -0.04 2.88 2.82 2x5fB1 ASN 118 HB3 -0.20 -0.09 0.19 -0.04 2.79 2.64 2x5fB1 ASN 118 HD21 -0.07 0.02 0.06 -0.04 7.03 7.00 2x5fB1 ASN 118 HD22 -0.10 0.03 0.09 -0.04 7.74 7.71 2x5fB1 ALA 119 H -0.16 0.42 -0.47 -0.55 8.40 7.64 2x5fB1 ALA 119 HA -0.17 0.04 -0.12 -0.75 4.34 3.33 2x5fB1 ALA 119 HB3 -0.05 0.01 -0.03 -0.04 1.41 1.30 2x5fB1 LEU 120 H -0.08 0.14 0.05 -0.55 8.37 7.94 2x5fB1 LEU 120 HA -0.05 0.13 0.11 -0.75 4.35 3.79 2x5fB1 LEU 120 HB2 -0.11 -0.01 0.04 -0.04 1.64 1.53 2x5fB1 LEU 120 HB3 -0.02 0.05 -0.08 -0.04 1.64 1.54 2x5fB1 LEU 120 HG -0.08 0.08 -0.29 -0.04 1.64 1.31 2x5fB1 LEU 120 HD13 -0.15 -0.04 -0.22 -0.04 0.93 0.47 2x5fB1 LEU 120 HD23 -0.10 0.02 -0.20 -0.04 0.89 0.56 2x5fB1 THR 121 H 0.06 0.11 -0.13 -0.55 8.28 7.77 2x5fB1 THR 121 HA 0.21 0.05 0.38 -0.75 4.39 4.28 2x5fB1 THR 121 HB 0.11 0.09 0.01 -0.04 4.32 4.50 2x5fB1 THR 121 HG23 0.09 0.02 -0.11 -0.04 1.22 1.19 2x5fB1 HIS 122 H 0.12 0.27 -0.42 -0.55 8.41 7.83 2x5fB1 HIS 122 HA -0.01 0.09 0.37 -0.75 4.63 4.32 2x5fB1 HIS 122 HB2 -0.04 0.15 0.03 -0.04 3.26 3.37 2x5fB1 HIS 122 HB3 -0.06 0.02 -0.20 -0.04 3.20 2.91 2x5fB1 HIS 122 HD2 -0.02 -0.00 -0.01 -0.04 6.97 6.89 2x5fB1 HIS 122 HE1 -0.05 0.11 -0.04 -0.04 7.75 7.73 2x5fB1 GLY 123 H -0.00 0.30 -0.32 -0.55 8.43 7.86 2x5fB1 GLY 123 HA2 -0.12 0.06 0.32 -0.51 4.01 3.77 2x5fB1 GLY 123 HA3 -0.04 0.02 0.19 -0.51 4.01 3.67 2x5fB1 LEU 124 H 0.09 0.52 -0.18 -0.55 8.37 8.25 2x5fB1 LEU 124 HA 0.23 0.02 0.38 -0.75 4.35 4.23 2x5fB1 LEU 124 HB2 0.12 0.12 0.14 -0.04 1.64 1.99 2x5fB1 LEU 124 HB3 0.11 -0.01 -0.04 -0.04 1.64 1.65 2x5fB1 LEU 124 HG 0.22 0.07 -0.02 -0.04 1.64 1.88 2x5fB1 LEU 124 HD13 0.54 -0.04 -0.11 -0.04 0.93 1.28 2x5fB1 LEU 124 HD23 0.44 -0.00 -0.07 -0.04 0.89 1.22 2x5fB1 SER 125 H 0.02 0.62 -0.08 -0.55 8.46 8.47 2x5fB1 SER 125 HA -0.09 0.03 0.41 -0.75 4.49 4.09 2x5fB1 SER 125 HB2 0.02 -0.03 0.06 -0.04 3.95 3.96 2x5fB1 SER 125 HB3 0.11 0.10 0.09 -0.04 3.93 4.18 2x5fB1 LEU 126 H -0.03 0.60 -0.24 -0.55 8.37 8.14 2x5fB1 LEU 126 HA -0.01 0.04 0.48 -0.75 4.35 4.10 2x5fB1 LEU 126 HB2 -0.09 0.06 0.09 -0.04 1.64 1.66 2x5fB1 LEU 126 HB3 -0.04 -0.04 -0.04 -0.04 1.64 1.48 2x5fB1 LEU 126 HG -0.34 0.07 -0.04 -0.04 1.64 1.29 2x5fB1 LEU 126 HD13 -0.57 -0.04 -0.19 -0.04 0.93 0.10 2x5fB1 LEU 126 HD23 -0.07 0.00 -0.11 -0.04 0.89 0.67 2x5fB1 VAL 127 H 0.12 0.55 -0.14 -0.55 8.24 8.22 2x5fB1 VAL 127 HA 0.36 0.01 0.40 -0.75 4.13 4.15 2x5fB1 VAL 127 HB 0.34 0.14 0.13 -0.04 2.12 2.69 2x5fB1 VAL 127 HG13 0.25 -0.01 -0.18 -0.04 0.97 0.99 2x5fB1 VAL 127 HG23 0.18 0.03 -0.05 -0.04 0.95 1.07 2x5fB1 GLY 128 H 0.22 0.53 -0.21 -0.55 8.43 8.42 2x5fB1 GLY 128 HA2 0.34 -0.02 0.33 -0.51 4.01 4.15 2x5fB1 GLY 128 HA3 0.15 0.06 0.24 -0.51 4.01 3.95 2x5fB1 ASP 129 H 0.06 0.47 -0.21 -0.55 8.40 8.17 2x5fB1 ASP 129 HA 0.02 0.04 0.34 -0.75 4.63 4.27 2x5fB1 ASP 129 HB2 -0.01 0.08 0.15 -0.04 2.71 2.89 2x5fB1 ASP 129 HB3 -0.02 -0.07 -0.09 -0.04 2.70 2.48 2x5fB1 LEU 130 H -0.02 0.53 -0.19 -0.55 8.37 8.14 2x5fB1 LEU 130 HA -0.22 -0.01 0.31 -0.75 4.35 3.67 2x5fB1 LEU 130 HB2 -0.17 0.01 0.03 -0.04 1.64 1.47 2x5fB1 LEU 130 HB3 -0.45 0.04 0.06 -0.04 1.64 1.24 2x5fB1 LEU 130 HG -1.36 0.03 -0.13 -0.04 1.64 0.13 2x5fB1 LEU 130 HD13 -0.25 -0.03 -0.01 -0.04 0.93 0.60 2x5fB1 LEU 130 HD23 -0.12 -0.03 -0.10 -0.04 0.89 0.60 2x5fB1 PHE 131 H 0.09 0.57 -0.03 -0.55 8.34 8.41 2x5fB1 PHE 131 HA 0.00 0.20 1.00 -0.75 4.62 5.07 2x5fB1 PHE 131 HB2 0.06 0.03 -0.02 -0.04 3.15 3.19 2x5fB1 PHE 131 HB3 0.02 0.02 0.05 -0.04 3.06 3.11 2x5fB1 PHE 131 HD2 0.06 0.11 -0.19 -0.04 7.28 7.22 2x5fB1 PHE 131 HE2 0.18 -0.00 -0.14 -0.04 7.38 7.38 2x5fB1 PHE 131 HZ -0.09 -0.06 -0.12 -0.04 7.32 7.01 2x5fB1 VAL 132 H 0.13 0.38 -0.02 -0.55 8.24 8.18 2x5fB1 VAL 132 HA 0.10 0.15 0.96 -0.75 4.13 4.58 2x5fB1 VAL 132 HB 0.20 0.09 0.21 -0.04 2.12 2.58 2x5fB1 VAL 132 HG13 0.13 0.00 -0.21 -0.04 0.97 0.86 2x5fB1 VAL 132 HG23 0.18 -0.01 -0.22 -0.04 0.95 0.86 2x5fB1 ASN 133 H 0.06 0.17 0.10 -0.55 8.53 8.31 2x5fB1 ASN 133 HA 0.04 0.06 0.84 -0.75 4.76 4.95 2x5fB1 ASN 133 HB2 0.03 0.01 0.06 -0.04 2.88 2.94 2x5fB1 ASN 133 HB3 0.02 0.10 0.08 -0.04 2.79 2.95 2x5fB1 ASN 133 HD21 -0.01 0.13 0.01 -0.04 7.03 7.12 2x5fB1 ASN 133 HD22 0.01 0.04 -0.03 -0.04 7.74 7.73 2x5fB1 GLN 134 H 0.03 0.03 0.18 -0.55 8.47 8.16 2x5fB1 GLN 134 HA 0.04 0.20 0.49 -0.75 4.36 4.34 2x5fB1 GLN 134 HB2 0.02 -0.00 0.19 -0.04 2.15 2.31 2x5fB1 GLN 134 HB3 0.02 -0.08 0.08 -0.04 2.02 2.01 2x5fB1 GLN 134 HG2 0.02 -0.00 0.01 -0.04 2.40 2.39 2x5fB1 GLN 134 HG3 0.02 0.07 0.19 -0.04 2.39 2.64 2x5fB1 GLN 134 HE21 0.01 -0.05 0.02 -0.04 6.97 6.91 2x5fB1 GLN 134 HE22 0.01 0.02 0.03 -0.04 7.69 7.71 2x5fB1 ASP 135 H 0.03 0.75 0.27 -0.55 8.40 8.91 2x5fB1 ASP 135 HA 0.03 0.00 0.41 -0.75 4.63 4.31 2x5fB1 ASP 135 HB2 0.02 -0.06 -0.15 -0.04 2.71 2.47 2x5fB1 ASP 135 HB3 0.02 0.11 0.11 -0.04 2.70 2.90 2x5fB1 ASP 136 H 0.04 0.54 -0.47 -0.55 8.40 7.97 2x5fB1 ASP 136 HA 0.04 0.09 0.68 -0.75 4.63 4.69 2x5fB1 ASP 136 HB2 0.05 0.17 0.07 -0.04 2.71 2.96 2x5fB1 ASP 136 HB3 0.03 -0.04 -0.02 -0.04 2.70 2.63 2x5fB1 THR 137 H 0.06 0.20 0.14 -0.55 8.28 8.13 2x5fB1 THR 137 HA 0.04 0.27 0.99 -0.75 4.39 4.94 2x5fB1 THR 137 HB 0.21 0.02 0.15 -0.04 4.32 4.66 2x5fB1 THR 137 HG23 0.16 -0.02 -0.26 -0.04 1.22 1.06 2x5fB1 ILE 138 H -0.00 0.79 0.32 -0.55 8.25 8.80 2x5fB1 ILE 138 HA -0.14 0.31 0.92 -0.75 4.18 4.51 2x5fB1 ILE 138 HB -0.07 -0.10 0.10 -0.04 1.89 1.79 2x5fB1 ILE 138 HG12 -0.04 0.11 -0.20 -0.04 1.49 1.31 2x5fB1 ILE 138 HG13 -0.16 -0.10 -0.18 -0.04 1.21 0.73 2x5fB1 ILE 138 HG23 -0.31 -0.02 -0.20 -0.04 0.93 0.36 2x5fB1 ILE 138 HD13 -0.35 0.02 -0.23 -0.04 0.88 0.28 2x5fB1 LEU 139 H -0.09 0.77 0.34 -0.55 8.37 8.85 2x5fB1 LEU 139 HA 0.06 0.32 0.97 -0.75 4.35 4.94 2x5fB1 LEU 139 HB2 -0.09 0.01 -0.05 -0.04 1.64 1.48 2x5fB1 LEU 139 HB3 -0.07 -0.07 0.10 -0.04 1.64 1.56 2x5fB1 LEU 139 HG 0.21 -0.06 -0.22 -0.04 1.64 1.53 2x5fB1 LEU 139 HD13 0.17 0.06 -0.11 -0.04 0.93 1.01 2x5fB1 LEU 139 HD23 -0.21 -0.01 -0.15 -0.04 0.89 0.49 2x5fB1 LEU 140 H 0.02 0.66 0.33 -0.55 8.37 8.83 2x5fB1 LEU 140 HA -0.01 0.18 0.84 -0.75 4.35 4.60 2x5fB1 LEU 140 HB2 -0.13 0.01 0.12 -0.04 1.64 1.60 2x5fB1 LEU 140 HB3 -0.14 -0.06 -0.35 -0.04 1.64 1.06 2x5fB1 LEU 140 HG -0.05 0.22 -0.32 -0.04 1.64 1.44 2x5fB1 LEU 140 HD13 -0.02 -0.04 -0.14 -0.04 0.93 0.69 2x5fB1 LEU 140 HD23 -0.03 0.02 -0.21 -0.04 0.89 0.63 2x5fB1 PRO 141 HA -0.90 0.26 0.57 -0.51 4.44 3.86 2x5fB1 PRO 141 HB2 -0.03 0.24 0.06 -0.04 2.28 2.51 2x5fB1 PRO 141 HB3 -0.10 -0.08 0.14 -0.04 2.02 1.94 2x5fB1 PRO 141 HG2 -0.05 0.00 0.15 -0.04 2.03 2.09 2x5fB1 PRO 141 HG3 -0.03 0.02 0.11 -0.04 2.03 2.09 2x5fB1 PRO 141 HD2 -0.10 0.07 0.24 -0.04 3.68 3.85 2x5fB1 PRO 141 HD3 -0.07 0.26 0.32 -0.04 3.65 4.12 2x5fB1 GLU 142 H -0.17 0.40 0.20 -0.55 8.60 8.48 2x5fB1 GLU 142 HA -0.09 0.14 0.42 -0.75 4.29 4.00 2x5fB1 GLU 142 HB2 -0.11 0.03 0.02 -0.04 2.09 1.98 2x5fB1 GLU 142 HB3 -0.07 0.01 -0.10 -0.04 1.99 1.79 2x5fB1 GLU 142 HG2 -0.01 -0.12 0.07 -0.04 2.34 2.24 2x5fB1 GLU 142 HG3 -0.28 0.01 -0.19 -0.04 2.34 1.84 2x5fB1 HIS 143 H 0.08 -0.01 -0.16 -0.55 8.41 7.77 2x5fB1 HIS 143 HA -0.01 0.14 0.78 -0.75 4.63 4.79 2x5fB1 HIS 143 HB2 0.14 -0.07 0.12 -0.04 3.26 3.41 2x5fB1 HIS 143 HB3 0.05 -0.02 -0.03 -0.04 3.20 3.17 2x5fB1 HIS 143 HD2 -0.19 0.02 -0.07 -0.04 6.97 6.68 2x5fB1 HIS 143 HE1 -0.13 0.04 -0.05 -0.04 7.75 7.56 2x5fB1 ASN 144 H 0.07 0.28 0.08 -0.55 8.53 8.41 2x5fB1 ASN 144 HA 0.20 0.21 0.75 -0.75 4.76 5.17 2x5fB1 ASN 144 HB2 0.44 -0.14 0.06 -0.04 2.88 3.20 2x5fB1 ASN 144 HB3 0.13 0.26 -0.39 -0.04 2.79 2.75 2x5fB1 ASN 144 HD21 0.03 -0.07 -0.15 -0.04 7.03 6.81 2x5fB1 ASN 144 HD22 0.01 0.55 -0.16 -0.04 7.74 8.10 2x5fB1 TRP 145 H 0.31 0.14 0.15 -0.55 7.97 8.02 2x5fB1 TRP 145 HA -0.13 0.09 0.61 -0.75 4.62 4.43 2x5fB1 TRP 145 HB2 -0.21 0.06 0.12 -0.04 3.23 3.16 2x5fB1 TRP 145 HB3 -0.96 -0.02 0.17 -0.04 3.23 2.38 2x5fB1 TRP 145 HD1 -0.12 0.06 0.05 -0.04 7.22 7.18 2x5fB1 TRP 145 HE1 -0.05 0.09 -0.02 -0.04 10.20 10.18 2x5fB1 TRP 145 HE3 -0.89 0.04 -0.05 -0.04 7.59 6.64 2x5fB1 TRP 145 HZ2 -0.05 0.08 -0.03 -0.04 7.44 7.39 2x5fB1 TRP 145 HZ3 -0.07 0.04 -0.11 -0.04 7.13 6.95 2x5fB1 TRP 145 HH2 -0.05 0.01 -0.05 -0.04 7.19 7.06 2x5fB1 GLY 146 H -0.12 0.22 0.18 -0.55 8.43 8.16 2x5fB1 GLY 146 HA2 -0.14 0.13 0.28 -0.51 4.01 3.77 2x5fB1 GLY 146 HA3 -0.22 0.12 0.33 -0.51 4.01 3.73 2x5fB1 ASN 147 H -1.67 0.06 -0.32 -0.55 8.53 6.05 2x5fB1 ASN 147 HA -0.56 0.11 0.53 -0.75 4.76 4.09 2x5fB1 ASN 147 HB2 -1.59 0.01 0.04 -0.04 2.88 1.30 2x5fB1 ASN 147 HB3 -2.72 0.01 -0.06 -0.04 2.79 -0.03 2x5fB1 ASN 147 HD21 -0.17 0.07 -0.04 -0.04 7.03 6.85 2x5fB1 ASN 147 HD22 -0.41 -0.05 -0.06 -0.04 7.74 7.19 2x5fB1 TYR 148 H -0.50 0.49 -0.23 -0.55 8.29 7.50 2x5fB1 TYR 148 HA 0.04 0.03 0.42 -0.75 4.56 4.31 2x5fB1 TYR 148 HB2 0.07 0.10 0.02 -0.04 3.06 3.21 2x5fB1 TYR 148 HB3 0.24 0.04 -0.07 -0.04 2.98 3.15 2x5fB1 TYR 148 HD2 0.27 0.04 -0.01 -0.04 7.15 7.41 2x5fB1 TYR 148 HE2 0.29 -0.02 0.02 -0.04 6.85 7.10 2x5fB1 LYS 149 H -0.00 0.30 -0.27 -0.55 8.42 7.89 2x5fB1 LYS 149 HA 0.09 0.06 0.38 -0.75 4.32 4.10 2x5fB1 LYS 149 HB2 0.01 0.01 0.07 -0.04 1.87 1.92 2x5fB1 LYS 149 HB3 -0.05 0.10 0.08 -0.04 1.79 1.88 2x5fB1 LYS 149 HG2 -0.00 -0.04 -0.10 -0.04 1.46 1.27 2x5fB1 LYS 149 HG3 0.02 0.01 0.04 -0.04 1.46 1.49 2x5fB1 LYS 149 HD2 -0.01 0.01 0.00 -0.04 1.69 1.65 2x5fB1 LYS 149 HD3 -0.03 0.01 -0.02 -0.04 1.68 1.60 2x5fB1 LYS 149 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.91 2x5fB1 LYS 149 HE3 0.00 0.02 0.00 -0.04 2.99 2.97 2x5fB1 LEU 150 H -0.15 0.21 -0.15 -0.55 8.37 7.73 2x5fB1 LEU 150 HA -0.07 0.04 0.45 -0.75 4.35 4.02 2x5fB1 LEU 150 HB2 -0.16 -0.01 0.11 -0.04 1.64 1.54 2x5fB1 LEU 150 HB3 -0.19 0.04 0.06 -0.04 1.64 1.50 2x5fB1 LEU 150 HG -0.09 0.03 -0.03 -0.04 1.64 1.50 2x5fB1 LEU 150 HD13 -0.07 0.00 0.02 -0.04 0.93 0.84 2x5fB1 LEU 150 HD23 -0.11 -0.00 -0.04 -0.04 0.89 0.70 2x5fB1 VAL 151 H -0.19 0.53 -0.16 -0.55 8.24 7.87 2x5fB1 VAL 151 HA -0.20 0.07 0.45 -0.75 4.13 3.69 2x5fB1 VAL 151 HB -0.51 0.03 0.10 -0.04 2.12 1.70 2x5fB1 VAL 151 HG13 -0.80 -0.01 -0.27 -0.04 0.97 -0.15 2x5fB1 VAL 151 HG23 -0.20 0.00 -0.03 -0.04 0.95 0.68 2x5fB1 PHE 152 H 0.00 0.60 -0.06 -0.55 8.34 8.33 2x5fB1 PHE 152 HA 0.03 0.16 0.35 -0.75 4.62 4.40 2x5fB1 PHE 152 HB2 0.03 0.06 -0.00 -0.04 3.15 3.20 2x5fB1 PHE 152 HB3 0.03 0.02 -0.13 -0.04 3.06 2.94 2x5fB1 PHE 152 HD2 0.06 0.06 -0.05 -0.04 7.28 7.31 2x5fB1 PHE 152 HE2 0.10 -0.04 -0.10 -0.04 7.38 7.29 2x5fB1 PHE 152 HZ 0.08 -0.04 -0.05 -0.04 7.32 7.27 2x5fB1 ASN 153 H 0.10 0.35 0.03 -0.55 8.53 8.46 2x5fB1 ASN 153 HA 0.07 0.31 0.65 -0.75 4.76 5.04 2x5fB1 ASN 153 HB2 0.06 -0.06 0.06 -0.04 2.88 2.90 2x5fB1 ASN 153 HB3 0.04 0.10 0.23 -0.04 2.79 3.12 2x5fB1 ASN 153 HD21 0.02 -0.04 0.00 -0.04 7.03 6.97 2x5fB1 ASN 153 HD22 0.03 -0.07 0.08 -0.04 7.74 7.74 2x5fB1 THR 154 H -0.00 0.40 0.13 -0.55 8.28 8.25 2x5fB1 THR 154 HA -0.00 0.05 0.25 -0.75 4.39 3.93 2x5fB1 THR 154 HB -0.04 0.16 0.23 -0.04 4.32 4.63 2x5fB1 THR 154 HG23 -0.02 -0.01 -0.02 -0.04 1.22 1.13 2x5fB1 ARG 155 H -0.04 0.35 -0.18 -0.55 8.46 8.04 2x5fB1 ARG 155 HA -0.02 0.06 0.48 -0.75 4.34 4.11 2x5fB1 ARG 155 HB2 -0.05 -0.10 0.09 -0.04 1.90 1.79 2x5fB1 ARG 155 HB3 -0.08 0.27 0.24 -0.04 1.80 2.19 2x5fB1 ARG 155 HG2 -0.02 0.06 -0.22 -0.04 1.67 1.44 2x5fB1 ARG 155 HG3 -0.02 -0.03 0.03 -0.04 1.67 1.60 2x5fB1 ARG 155 HD2 -0.07 -0.05 0.02 -0.04 3.22 3.08 2x5fB1 ARG 155 HD3 -0.03 -0.00 -0.03 -0.04 3.22 3.11 2x5fB1 ASN 156 H 0.02 0.10 -0.33 -0.55 8.53 7.78 2x5fB1 ASN 156 HA 0.03 0.16 0.66 -0.75 4.76 4.87 2x5fB1 ASN 156 HB2 0.14 0.02 0.15 -0.04 2.88 3.15 2x5fB1 ASN 156 HB3 0.12 0.03 0.01 -0.04 2.79 2.91 2x5fB1 ASN 156 HD21 -0.03 -0.09 -0.08 -0.04 7.03 6.79 2x5fB1 ASN 156 HD22 -0.07 0.39 0.01 -0.04 7.74 8.02 2x5fB1 GLY 157 H 0.04 0.35 -0.27 -0.55 8.43 8.01 2x5fB1 GLY 157 HA2 0.03 0.11 0.36 -0.51 4.01 4.00 2x5fB1 GLY 157 HA3 0.03 -0.05 0.43 -0.51 4.01 3.91 2x5fB1 ALA 158 H 0.09 0.53 -0.04 -0.55 8.40 8.43 2x5fB1 ALA 158 HA 0.05 0.05 0.74 -0.75 4.34 4.42 2x5fB1 ALA 158 HB3 0.09 0.00 -0.17 -0.04 1.41 1.29 2x5fB1 ASN 159 H 0.04 0.74 0.26 -0.55 8.53 9.03 2x5fB1 ASN 159 HA 0.03 0.09 0.77 -0.75 4.76 4.90 2x5fB1 ASN 159 HB2 0.04 -0.04 -0.01 -0.04 2.88 2.83 2x5fB1 ASN 159 HB3 0.03 -0.00 -0.01 -0.04 2.79 2.76 2x5fB1 ASN 159 HD21 0.02 0.01 0.02 -0.04 7.03 7.04 2x5fB1 ASN 159 HD22 0.03 0.08 -0.22 -0.04 7.74 7.59 2x5fB1 LEU 160 H 0.03 0.15 0.13 -0.55 8.37 8.13 2x5fB1 LEU 160 HA 0.02 0.25 1.00 -0.75 4.35 4.87 2x5fB1 LEU 160 HB2 0.03 -0.05 0.09 -0.04 1.64 1.68 2x5fB1 LEU 160 HB3 0.02 0.01 -0.12 -0.04 1.64 1.52 2x5fB1 LEU 160 HG 0.02 0.06 -0.10 -0.04 1.64 1.58 2x5fB1 LEU 160 HD13 0.10 0.01 -0.35 -0.04 0.93 0.64 2x5fB1 LEU 160 HD23 0.09 -0.03 -0.17 -0.04 0.89 0.73 2x5fB1 GLN 161 H 0.03 0.90 0.32 -0.55 8.47 9.18 2x5fB1 GLN 161 HA 0.05 0.10 0.87 -0.75 4.36 4.63 2x5fB1 GLN 161 HB2 0.09 0.00 -0.04 -0.04 2.15 2.16 2x5fB1 GLN 161 HB3 0.11 -0.00 0.08 -0.04 2.02 2.17 2x5fB1 GLN 161 HG2 0.12 0.04 -0.28 -0.04 2.40 2.25 2x5fB1 GLN 161 HG3 0.08 -0.01 0.03 -0.04 2.39 2.44 2x5fB1 GLN 161 HE21 0.19 0.05 -0.06 -0.04 6.97 7.10 2x5fB1 GLN 161 HE22 0.13 0.01 -0.09 -0.04 7.69 7.69 2x5fB1 THR 162 H 0.04 0.13 0.10 -0.55 8.28 7.99 2x5fB1 THR 162 HA -0.05 0.52 0.96 -0.75 4.39 5.07 2x5fB1 THR 162 HB -0.08 -0.11 -0.10 -0.04 4.32 3.98 2x5fB1 THR 162 HG23 -0.03 0.02 -0.22 -0.04 1.22 0.96 2x5fB1 TYR 163 H -0.35 0.35 0.21 -0.55 8.29 7.94 2x5fB1 TYR 163 HA 0.02 0.20 0.61 -0.75 4.56 4.64 2x5fB1 TYR 163 HB2 0.01 0.03 -0.14 -0.04 3.06 2.91 2x5fB1 TYR 163 HB3 0.02 0.11 -0.15 -0.04 2.98 2.92 2x5fB1 TYR 163 HD2 -0.00 0.16 -0.34 -0.04 7.15 6.92 2x5fB1 TYR 163 HE2 0.02 0.02 -0.24 -0.04 6.85 6.61 2x5fB1 PRO 164 HA 0.07 -0.05 0.64 -0.51 4.44 4.60 2x5fB1 PRO 164 HB2 0.09 -0.01 -0.07 -0.04 2.28 2.25 2x5fB1 PRO 164 HB3 0.11 0.09 0.12 -0.04 2.02 2.31 2x5fB1 PRO 164 HG2 0.08 0.04 0.05 -0.04 2.03 2.16 2x5fB1 PRO 164 HG3 0.07 0.09 0.05 -0.04 2.03 2.20 2x5fB1 PRO 164 HD2 0.14 0.10 0.16 -0.04 3.68 4.04 2x5fB1 PRO 164 HD3 0.10 0.22 0.12 -0.04 3.65 4.04 2x5fB1 ILE 165 H 0.13 0.06 0.24 -0.55 8.25 8.13 2x5fB1 ILE 165 HA -0.19 0.29 0.86 -0.75 4.18 4.39 2x5fB1 ILE 165 HB -0.31 -0.03 0.20 -0.04 1.89 1.71 2x5fB1 ILE 165 HG12 0.13 -0.10 0.11 -0.04 1.49 1.59 2x5fB1 ILE 165 HG13 -0.19 0.02 -0.07 -0.04 1.21 0.93 2x5fB1 ILE 165 HG23 0.17 0.03 -0.06 -0.04 0.93 1.02 2x5fB1 ILE 165 HD13 0.27 0.02 0.03 -0.04 0.88 1.15 2x5fB1 PHE 166 H 0.21 0.10 0.13 -0.55 8.34 8.23 2x5fB1 PHE 166 HA 0.03 0.24 0.67 -0.75 4.62 4.81 2x5fB1 PHE 166 HB2 0.29 -0.02 -0.01 -0.04 3.15 3.37 2x5fB1 PHE 166 HB3 0.28 0.03 -0.23 -0.04 3.06 3.09 2x5fB1 PHE 166 HD2 0.06 -0.07 -0.29 -0.04 7.28 6.94 2x5fB1 PHE 166 HE2 -0.08 -0.01 -0.03 -0.04 7.38 7.22 2x5fB1 PHE 166 HZ 0.17 -0.03 -0.06 -0.04 7.32 7.36 2x5fB1 ASP 167 H 0.20 0.66 0.11 -0.55 8.40 8.82 2x5fB1 ASP 167 HA 0.10 0.15 0.50 -0.75 4.63 4.63 2x5fB1 ASP 167 HB2 0.05 -0.05 0.17 -0.04 2.71 2.84 2x5fB1 ASP 167 HB3 0.05 0.02 0.02 -0.04 2.70 2.75 2x5fB1 LYS 168 H 0.06 0.16 0.14 -0.55 8.42 8.21 2x5fB1 LYS 168 HA 0.07 0.12 0.44 -0.75 4.32 4.20 2x5fB1 LYS 168 HB2 0.02 -0.08 0.11 -0.04 1.87 1.88 2x5fB1 LYS 168 HB3 0.02 0.09 -0.08 -0.04 1.79 1.78 2x5fB1 LYS 168 HG2 0.05 0.01 0.09 -0.04 1.46 1.57 2x5fB1 LYS 168 HG3 0.03 -0.02 0.08 -0.04 1.46 1.51 2x5fB1 LYS 168 HD2 0.03 0.01 0.02 -0.04 1.69 1.70 2x5fB1 LYS 168 HD3 0.02 0.02 -0.00 -0.04 1.68 1.68 2x5fB1 LYS 168 HE2 0.04 -0.01 0.03 -0.04 2.99 3.00 2x5fB1 LYS 168 HE3 0.03 0.02 0.01 -0.04 2.99 3.01 2x5fB1 ASP 169 H -0.03 -0.02 -0.26 -0.55 8.40 7.54 2x5fB1 ASP 169 HA -0.07 0.25 0.52 -0.75 4.63 4.58 2x5fB1 ASP 169 HB2 -0.43 -0.09 0.04 -0.04 2.71 2.18 2x5fB1 ASP 169 HB3 -0.31 0.10 0.14 -0.04 2.70 2.58 2x5fB1 GLY 170 H 0.03 0.38 -0.57 -0.55 8.43 7.73 2x5fB1 GLY 170 HA2 0.01 0.01 0.20 -0.51 4.01 3.72 2x5fB1 GLY 170 HA3 -0.09 0.32 0.49 -0.51 4.01 4.21 2x5fB1 HIS 171 H 0.13 -0.06 -0.28 -0.55 8.41 7.66 2x5fB1 HIS 171 HA 0.26 0.16 0.80 -0.75 4.63 5.10 2x5fB1 HIS 171 HB2 0.12 -0.10 0.01 -0.04 3.26 3.24 2x5fB1 HIS 171 HB3 0.13 0.06 0.04 -0.04 3.20 3.38 2x5fB1 HIS 171 HD2 0.08 -0.03 -0.01 -0.04 6.97 6.96 2x5fB1 HIS 171 HE1 0.11 0.08 -0.01 -0.04 7.75 7.88 2x5fB1 TYR 172 H 0.23 0.11 0.20 -0.55 8.29 8.29 2x5fB1 TYR 172 HA -0.48 0.29 0.55 -0.75 4.56 4.16 2x5fB1 TYR 172 HB2 -1.09 0.02 0.12 -0.04 3.06 2.07 2x5fB1 TYR 172 HB3 -0.38 -0.06 0.09 -0.04 2.98 2.58 2x5fB1 TYR 172 HD2 -0.57 -0.04 -0.12 -0.04 7.15 6.38 2x5fB1 TYR 172 HE2 0.03 -0.05 -0.08 -0.04 6.85 6.72 2x5fB1 THR 173 H -0.93 0.70 0.24 -0.55 8.28 7.73 2x5fB1 THR 173 HA -0.14 0.12 0.67 -0.75 4.39 4.29 2x5fB1 THR 173 HB -0.05 0.13 -0.14 -0.04 4.32 4.22 2x5fB1 THR 173 HG23 -0.12 -0.00 -0.35 -0.04 1.22 0.71 2x5fB1 THR 174 H -0.09 0.21 0.13 -0.55 8.28 7.97 2x5fB1 THR 174 HA -0.15 0.21 0.82 -0.75 4.39 4.53 2x5fB1 THR 174 HB -0.02 0.05 0.07 -0.04 4.32 4.37 2x5fB1 THR 174 HG23 0.11 0.03 -0.02 -0.04 1.22 1.30 2x5fB1 ASP 175 H -0.07 0.06 -0.11 -0.55 8.40 7.73 2x5fB1 ASP 175 HA -0.03 0.11 0.21 -0.75 4.63 4.17 2x5fB1 ASP 175 HB2 -0.02 -0.03 0.02 -0.04 2.71 2.64 2x5fB1 ASP 175 HB3 -0.01 0.10 -0.04 -0.04 2.70 2.70 2x5fB1 SER 176 H -0.04 0.10 -0.30 -0.55 8.46 7.67 2x5fB1 SER 176 HA -0.00 0.11 0.46 -0.75 4.49 4.31 2x5fB1 SER 176 HB2 0.07 0.33 0.03 -0.04 3.95 4.34 2x5fB1 SER 176 HB3 0.09 0.02 0.05 -0.04 3.93 4.05 2x5fB1 LEU 177 H -0.09 0.09 -0.25 -0.55 8.37 7.58 2x5fB1 LEU 177 HA -0.69 0.09 0.48 -0.75 4.35 3.48 2x5fB1 LEU 177 HB2 -0.37 -0.00 0.05 -0.04 1.64 1.28 2x5fB1 LEU 177 HB3 -0.16 0.06 0.12 -0.04 1.64 1.62 2x5fB1 LEU 177 HG -0.22 0.04 -0.37 -0.04 1.64 1.05 2x5fB1 LEU 177 HD13 -0.70 0.00 -0.06 -0.04 0.93 0.13 2x5fB1 LEU 177 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.77 2x5fB1 VAL 178 H -0.10 0.47 -0.12 -0.55 8.24 7.95 2x5fB1 VAL 178 HA -0.08 0.06 0.38 -0.75 4.13 3.74 2x5fB1 VAL 178 HB -0.04 0.05 0.09 -0.04 2.12 2.17 2x5fB1 VAL 178 HG13 -0.03 0.01 -0.12 -0.04 0.97 0.79 2x5fB1 VAL 178 HG23 -0.05 0.02 -0.02 -0.04 0.95 0.86 2x5fB1 GLU 179 H -0.05 0.43 -0.19 -0.55 8.60 8.24 2x5fB1 GLU 179 HA -0.02 0.04 0.41 -0.75 4.29 3.97 2x5fB1 GLU 179 HB2 -0.01 0.01 0.12 -0.04 2.09 2.17 2x5fB1 GLU 179 HB3 -0.01 0.06 0.15 -0.04 1.99 2.14 2x5fB1 GLU 179 HG2 0.01 0.04 -0.19 -0.04 2.34 2.16 2x5fB1 GLU 179 HG3 0.00 -0.01 0.01 -0.04 2.34 2.31 2x5fB1 ALA 180 H -0.07 0.47 -0.22 -0.55 8.40 8.04 2x5fB1 ALA 180 HA 0.02 0.02 0.42 -0.75 4.34 4.05 2x5fB1 ALA 180 HB3 -0.07 0.01 0.06 -0.04 1.41 1.37 2x5fB1 LEU 181 H -0.10 0.53 -0.16 -0.55 8.37 8.09 2x5fB1 LEU 181 HA -0.03 0.03 0.45 -0.75 4.35 4.05 2x5fB1 LEU 181 HB2 -0.07 0.04 0.08 -0.04 1.64 1.65 2x5fB1 LEU 181 HB3 -0.06 0.03 -0.02 -0.04 1.64 1.55 2x5fB1 LEU 181 HG -0.19 0.17 -0.02 -0.04 1.64 1.56 2x5fB1 LEU 181 HD13 -0.11 -0.03 -0.29 -0.04 0.93 0.47 2x5fB1 LEU 181 HD23 -0.17 -0.01 -0.09 -0.04 0.89 0.57 2x5fB1 GLN 182 H -0.02 0.43 -0.20 -0.55 8.47 8.14 2x5fB1 GLN 182 HA 0.01 0.08 0.45 -0.75 4.36 4.14 2x5fB1 GLN 182 HB2 -0.00 0.05 0.13 -0.04 2.15 2.28 2x5fB1 GLN 182 HB3 0.00 -0.05 -0.00 -0.04 2.02 1.93 2x5fB1 GLN 182 HG2 -0.01 -0.01 0.00 -0.04 2.40 2.34 2x5fB1 GLN 182 HG3 -0.02 0.10 0.03 -0.04 2.39 2.46 2x5fB1 GLN 182 HE21 -0.01 -0.07 -0.06 -0.04 6.97 6.79 2x5fB1 GLN 182 HE22 -0.01 0.01 -0.04 -0.04 7.69 7.60 2x5fB1 SER 183 H 0.03 0.32 -0.27 -0.55 8.46 8.00 2x5fB1 SER 183 HA 0.01 0.14 0.73 -0.75 4.49 4.62 2x5fB1 SER 183 HB2 0.01 -0.08 0.09 -0.04 3.95 3.93 2x5fB1 SER 183 HB3 0.01 -0.07 0.03 -0.04 3.93 3.87 2x5fB1 TYR 184 H 0.14 0.21 -0.40 -0.55 8.29 7.68 2x5fB1 TYR 184 HA -0.01 -0.10 0.31 -0.75 4.56 4.01 2x5fB1 TYR 184 HB2 -0.02 0.12 0.15 -0.04 3.06 3.27 2x5fB1 TYR 184 HB3 -0.02 0.11 0.10 -0.04 2.98 3.13 2x5fB1 TYR 184 HD2 -0.01 0.08 -0.12 -0.04 7.15 7.06 2x5fB1 TYR 184 HE2 -0.00 0.04 -0.17 -0.04 6.85 6.67 2x5fB1 ASN 185 H -0.63 0.01 0.17 -0.55 8.53 7.53 2x5fB1 ASN 185 HA -0.10 0.29 0.74 -0.75 4.76 4.93 2x5fB1 ASN 185 HB2 -0.09 -0.04 0.16 -0.04 2.88 2.86 2x5fB1 ASN 185 HB3 -0.10 0.15 -0.01 -0.04 2.79 2.80 2x5fB1 ASN 185 HD21 -0.08 -0.05 0.00 -0.04 7.03 6.86 2x5fB1 ASN 185 HD22 -0.07 -0.01 0.03 -0.04 7.74 7.65 2x5fB1 LYS 186 H -0.69 0.11 -0.05 -0.55 8.42 7.23 2x5fB1 LYS 186 HA -0.09 0.20 0.94 -0.75 4.32 4.62 2x5fB1 LYS 186 HB2 -0.14 0.07 0.07 -0.04 1.87 1.83 2x5fB1 LYS 186 HB3 -0.00 -0.04 0.16 -0.04 1.79 1.86 2x5fB1 LYS 186 HG2 -0.12 0.05 -0.02 -0.04 1.46 1.34 2x5fB1 LYS 186 HG3 -0.37 -0.13 -0.15 -0.04 1.46 0.77 2x5fB1 LYS 186 HD2 -0.09 -0.03 -0.01 -0.04 1.69 1.53 2x5fB1 LYS 186 HD3 -0.03 -0.00 0.04 -0.04 1.68 1.65 2x5fB1 LYS 186 HE2 0.03 0.00 0.09 -0.04 2.99 3.07 2x5fB1 LYS 186 HE3 -0.02 -0.01 0.05 -0.04 2.99 2.97 2x5fB1 ASP 187 H 0.02 0.12 0.16 -0.55 8.40 8.16 2x5fB1 ASP 187 HA 0.06 0.22 0.43 -0.75 4.63 4.59 2x5fB1 ASP 187 HB2 0.03 0.07 0.21 -0.04 2.71 2.98 2x5fB1 ASP 187 HB3 0.02 -0.01 0.10 -0.04 2.70 2.77 2x5fB1 LYS 188 H 0.13 0.14 -0.23 -0.55 8.42 7.91 2x5fB1 LYS 188 HA 0.04 0.30 0.83 -0.75 4.32 4.73 2x5fB1 LYS 188 HB2 0.04 0.07 -0.11 -0.04 1.87 1.83 2x5fB1 LYS 188 HB3 0.06 -0.11 0.04 -0.04 1.79 1.73 2x5fB1 LYS 188 HG2 0.02 -0.09 -0.18 -0.04 1.46 1.17 2x5fB1 LYS 188 HG3 0.01 0.04 0.04 -0.04 1.46 1.52 2x5fB1 LYS 188 HD2 0.03 0.08 0.00 -0.04 1.69 1.76 2x5fB1 LYS 188 HD3 0.04 -0.12 -0.01 -0.04 1.68 1.54 2x5fB1 LYS 188 HE2 0.05 -0.12 0.03 -0.04 2.99 2.91 2x5fB1 LYS 188 HE3 0.06 -0.01 0.08 -0.04 2.99 3.07 2x5fB1 VAL 189 H -0.02 0.70 0.34 -0.55 8.24 8.71 2x5fB1 VAL 189 HA 0.01 0.13 0.58 -0.75 4.13 4.09 2x5fB1 VAL 189 HB -0.58 0.05 -0.10 -0.04 2.12 1.44 2x5fB1 VAL 189 HG13 -0.25 0.00 -0.13 -0.04 0.97 0.56 2x5fB1 VAL 189 HG23 -0.32 -0.01 -0.13 -0.04 0.95 0.44 2x5fB1 ILE 190 H -0.08 0.69 0.33 -0.55 8.25 8.64 2x5fB1 ILE 190 HA -0.11 0.24 1.07 -0.75 4.18 4.62 2x5fB1 ILE 190 HB -0.18 -0.03 0.13 -0.04 1.89 1.77 2x5fB1 ILE 190 HG12 -0.03 -0.01 -0.12 -0.04 1.49 1.28 2x5fB1 ILE 190 HG13 -0.06 0.06 -0.05 -0.04 1.21 1.13 2x5fB1 ILE 190 HG23 -0.23 -0.02 -0.13 -0.04 0.93 0.51 2x5fB1 ILE 190 HD13 -0.01 0.01 -0.14 -0.04 0.88 0.71 2x5fB1 MET 191 H -0.11 0.74 0.33 -0.55 8.47 8.88 2x5fB1 MET 191 HA -0.09 0.29 1.05 -0.75 4.52 5.01 2x5fB1 MET 191 HB2 -0.06 -0.07 0.09 -0.04 2.15 2.07 2x5fB1 MET 191 HB3 -0.02 -0.00 -0.03 -0.04 2.03 1.94 2x5fB1 MET 191 HG2 -0.10 0.04 -0.06 -0.04 2.63 2.47 2x5fB1 MET 191 HG3 -0.14 0.00 -0.19 -0.04 2.56 2.20 2x5fB1 MET 191 HE3 -0.03 -0.01 -0.11 -0.04 2.10 1.91 2x5fB1 ILE 192 H -0.10 0.55 0.27 -0.55 8.25 8.42 2x5fB1 ILE 192 HA -0.10 0.25 1.00 -0.75 4.18 4.57 2x5fB1 ILE 192 HB -0.32 -0.00 0.11 -0.04 1.89 1.64 2x5fB1 ILE 192 HG12 -0.28 0.03 -0.08 -0.04 1.49 1.12 2x5fB1 ILE 192 HG13 -0.35 0.05 -0.29 -0.04 1.21 0.57 2x5fB1 ILE 192 HG23 -0.46 -0.04 -0.15 -0.04 0.93 0.24 2x5fB1 ILE 192 HD13 -0.70 -0.02 -0.09 -0.04 0.88 0.03 2x5fB1 LEU 193 H 0.01 0.82 0.31 -0.55 8.37 8.96 2x5fB1 LEU 193 HA 0.02 0.14 0.90 -0.75 4.35 4.66 2x5fB1 LEU 193 HB2 0.11 -0.01 0.13 -0.04 1.64 1.83 2x5fB1 LEU 193 HB3 0.25 -0.06 -0.02 -0.04 1.64 1.78 2x5fB1 LEU 193 HG 0.07 0.02 -0.38 -0.04 1.64 1.30 2x5fB1 LEU 193 HD13 0.08 -0.00 -0.16 -0.04 0.93 0.81 2x5fB1 LEU 193 HD23 0.24 0.03 -0.06 -0.04 0.89 1.05 2x5fB1 ASN 194 H -0.39 0.26 0.04 -0.55 8.53 7.89 2x5fB1 ASN 194 HA 0.05 0.28 0.98 -0.75 4.76 5.32 2x5fB1 ASN 194 HB2 0.18 -0.02 -0.05 -0.04 2.88 2.95 2x5fB1 ASN 194 HB3 0.03 0.03 0.18 -0.04 2.79 2.99 2x5fB1 ASN 194 HD21 0.20 -0.12 -0.01 -0.04 7.03 7.06 2x5fB1 ASN 194 HD22 0.13 0.46 0.18 -0.04 7.74 8.46 2x5fB1 TYR 195 H 0.18 0.30 0.01 -0.55 8.29 8.23 2x5fB1 TYR 195 HA 0.14 0.04 0.44 -0.75 4.56 4.43 2x5fB1 TYR 195 HB2 0.13 -0.04 0.05 -0.04 3.06 3.16 2x5fB1 TYR 195 HB3 0.08 0.02 0.08 -0.04 2.98 3.12 2x5fB1 TYR 195 HD2 0.13 0.13 -0.05 -0.04 7.15 7.32 2x5fB1 TYR 195 HE2 0.22 0.01 -0.04 -0.04 6.85 6.99 2x5fB1 PRO 196 HA 0.21 0.27 0.13 -0.51 4.44 4.54 2x5fB1 PRO 196 HB2 -0.03 -0.06 -0.18 -0.04 2.28 1.97 2x5fB1 PRO 196 HB3 0.01 0.04 -0.31 -0.04 2.02 1.73 2x5fB1 PRO 196 HG2 -0.16 0.23 -0.01 -0.04 2.03 2.05 2x5fB1 PRO 196 HG3 0.06 0.07 -0.10 -0.04 2.03 2.01 2x5fB1 PRO 196 HD2 0.13 -0.16 -0.26 -0.04 3.68 3.34 2x5fB1 PRO 196 HD3 0.24 0.16 0.25 -0.04 3.65 4.26 2x5fB1 ASN 197 H 0.20 0.22 0.13 -0.55 8.53 8.54 2x5fB1 ASN 197 HA 0.05 0.25 0.50 -0.75 4.76 4.80 2x5fB1 ASN 197 HB2 0.21 0.21 0.22 -0.04 2.88 3.48 2x5fB1 ASN 197 HB3 0.28 -0.35 0.17 -0.04 2.79 2.85 2x5fB1 ASN 197 HD21 0.09 0.28 0.05 -0.04 7.03 7.41 2x5fB1 ASN 197 HD22 -0.09 0.23 0.17 -0.04 7.74 8.01 2x5fB1 ASN 198 H 0.07 0.29 0.15 -0.55 8.53 8.50 2x5fB1 ASN 198 HA -0.01 0.10 0.55 -0.75 4.76 4.64 2x5fB1 ASN 198 HB2 0.08 0.03 0.04 -0.04 2.88 2.99 2x5fB1 ASN 198 HB3 0.04 -0.03 0.13 -0.04 2.79 2.90 2x5fB1 ASN 198 HD21 -0.05 0.03 -0.04 -0.04 7.03 6.93 2x5fB1 ASN 198 HD22 -0.32 -0.02 -0.02 -0.04 7.74 7.33 2x5fB1 PRO 199 HA -0.25 0.03 0.18 -0.51 4.44 3.89 2x5fB1 PRO 199 HB2 -0.14 0.06 -0.07 -0.04 2.28 2.09 2x5fB1 PRO 199 HB3 -0.17 0.04 -0.08 -0.04 2.02 1.76 2x5fB1 PRO 199 HG2 -0.00 0.04 -0.20 -0.04 2.03 1.83 2x5fB1 PRO 199 HG3 0.04 0.08 -0.05 -0.04 2.03 2.05 2x5fB1 PRO 199 HD2 0.13 0.06 -0.11 -0.04 3.68 3.71 2x5fB1 PRO 199 HD3 0.08 0.22 0.14 -0.04 3.65 4.06 2x5fB1 THR 200 H 0.10 0.05 -0.27 -0.55 8.28 7.60 2x5fB1 THR 200 HA 0.02 0.16 0.38 -0.75 4.39 4.19 2x5fB1 THR 200 HB 0.05 0.19 0.02 -0.04 4.32 4.54 2x5fB1 THR 200 HG23 -0.40 -0.01 -0.12 -0.04 1.22 0.66 2x5fB1 GLY 201 H 0.17 0.41 -0.00 -0.55 8.43 8.46 2x5fB1 GLY 201 HA2 0.13 -0.06 0.31 -0.51 4.01 3.88 2x5fB1 GLY 201 HA3 0.32 0.45 0.58 -0.51 4.01 4.85 2x5fB1 TYR 202 H 0.40 -0.02 -0.08 -0.55 8.29 8.04 2x5fB1 TYR 202 HA 0.21 0.12 0.89 -0.75 4.56 5.02 2x5fB1 TYR 202 HB2 0.48 0.33 -0.05 -0.04 3.06 3.78 2x5fB1 TYR 202 HB3 0.36 -0.09 0.01 -0.04 2.98 3.21 2x5fB1 TYR 202 HD2 -0.10 0.02 -0.36 -0.04 7.15 6.67 2x5fB1 TYR 202 HE2 -0.64 -0.04 -0.14 -0.04 6.85 5.98 2x5fB1 THR 203 H -0.62 0.28 0.08 -0.55 8.28 7.47 2x5fB1 THR 203 HA -0.07 0.13 0.70 -0.75 4.39 4.39 2x5fB1 THR 203 HB -0.17 -0.01 -0.01 -0.04 4.32 4.09 2x5fB1 THR 203 HG23 -0.16 0.06 -0.13 -0.04 1.22 0.95 2x5fB1 PRO 204 HA -0.37 0.07 0.49 -0.51 4.44 4.12 2x5fB1 PRO 204 HB2 -0.22 0.02 -0.04 -0.04 2.28 2.00 2x5fB1 PRO 204 HB3 -0.46 0.03 0.00 -0.04 2.02 1.55 2x5fB1 PRO 204 HG2 -0.30 0.05 -0.02 -0.04 2.03 1.72 2x5fB1 PRO 204 HG3 -0.72 0.06 -0.03 -0.04 2.03 1.30 2x5fB1 PRO 204 HD2 -0.28 0.13 0.13 -0.04 3.68 3.62 2x5fB1 PRO 204 HD3 -0.99 0.15 0.04 -0.04 3.65 2.80 2x5fB1 THR 205 H -0.06 0.09 0.18 -0.55 8.28 7.93 2x5fB1 THR 205 HA -0.06 0.15 0.67 -0.75 4.39 4.39 2x5fB1 THR 205 HB 0.01 -0.00 0.19 -0.04 4.32 4.48 2x5fB1 THR 205 HG23 -0.00 0.08 0.11 -0.04 1.22 1.37 2x5fB1 HIS 206 H 0.11 0.27 0.11 -0.55 8.41 8.36 2x5fB1 HIS 206 HA -0.15 0.10 0.44 -0.75 4.63 4.27 2x5fB1 HIS 206 HB2 0.11 0.06 0.10 -0.04 3.26 3.48 2x5fB1 HIS 206 HB3 0.01 0.04 0.04 -0.04 3.20 3.24 2x5fB1 HIS 206 HD2 0.12 0.05 -0.00 -0.04 6.97 7.09 2x5fB1 HIS 206 HE1 -0.08 0.05 -0.04 -0.04 7.75 7.64 2x5fB1 LYS 207 H 0.05 0.10 -0.13 -0.55 8.42 7.89 2x5fB1 LYS 207 HA -0.02 0.14 0.40 -0.75 4.32 4.08 2x5fB1 LYS 207 HB2 0.00 0.05 0.09 -0.04 1.87 1.97 2x5fB1 LYS 207 HB3 0.02 -0.09 0.02 -0.04 1.79 1.70 2x5fB1 LYS 207 HG2 0.01 0.04 -0.04 -0.04 1.46 1.42 2x5fB1 LYS 207 HG3 0.00 -0.01 -0.18 -0.04 1.46 1.24 2x5fB1 LYS 207 HD2 -0.02 0.02 0.02 -0.04 1.69 1.66 2x5fB1 LYS 207 HD3 -0.03 -0.01 0.02 -0.04 1.68 1.63 2x5fB1 LYS 207 HE2 -0.02 0.05 -0.01 -0.04 2.99 2.97 2x5fB1 LYS 207 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.95 2x5fB1 GLU 208 H 0.01 0.03 -0.31 -0.55 8.60 7.79 2x5fB1 GLU 208 HA 0.04 0.07 0.45 -0.75 4.29 4.10 2x5fB1 GLU 208 HB2 -0.01 -0.01 0.12 -0.04 2.09 2.15 2x5fB1 GLU 208 HB3 0.12 0.04 -0.03 -0.04 1.99 2.08 2x5fB1 GLU 208 HG2 0.17 0.01 -0.02 -0.04 2.34 2.46 2x5fB1 GLU 208 HG3 0.08 -0.03 -0.00 -0.04 2.34 2.34 2x5fB1 VAL 209 H -0.11 0.53 -0.17 -0.55 8.24 7.95 2x5fB1 VAL 209 HA -0.15 0.01 0.40 -0.75 4.13 3.63 2x5fB1 VAL 209 HB -0.48 0.08 0.13 -0.04 2.12 1.80 2x5fB1 VAL 209 HG13 -0.61 0.00 -0.18 -0.04 0.97 0.15 2x5fB1 VAL 209 HG23 -0.41 0.02 -0.08 -0.04 0.95 0.44 2x5fB1 THR 210 H -0.01 0.63 -0.14 -0.55 8.28 8.21 2x5fB1 THR 210 HA -0.03 0.04 0.39 -0.75 4.39 4.04 2x5fB1 THR 210 HB -0.03 0.11 0.13 -0.04 4.32 4.49 2x5fB1 THR 210 HG23 -0.04 0.00 -0.10 -0.04 1.22 1.04 2x5fB1 THR 211 H -0.02 0.41 -0.19 -0.55 8.28 7.93 2x5fB1 THR 211 HA -0.02 0.05 0.39 -0.75 4.39 4.05 2x5fB1 THR 211 HB 0.00 0.10 0.16 -0.04 4.32 4.54 2x5fB1 THR 211 HG23 -0.01 -0.02 -0.11 -0.04 1.22 1.03 2x5fB1 ILE 212 H -0.02 0.51 -0.15 -0.55 8.25 8.04 2x5fB1 ILE 212 HA -0.02 0.00 0.35 -0.75 4.18 3.76 2x5fB1 ILE 212 HB -0.03 0.09 0.17 -0.04 1.89 2.08 2x5fB1 ILE 212 HG12 0.06 -0.04 0.01 -0.04 1.49 1.48 2x5fB1 ILE 212 HG13 0.03 0.08 0.05 -0.04 1.21 1.34 2x5fB1 ILE 212 HG23 0.03 -0.01 -0.18 -0.04 0.93 0.73 2x5fB1 ILE 212 HD13 0.05 -0.04 -0.11 -0.04 0.88 0.75 2x5fB1 VAL 213 H -0.05 0.64 -0.07 -0.55 8.24 8.21 2x5fB1 VAL 213 HA -0.04 0.02 0.35 -0.75 4.13 3.70 2x5fB1 VAL 213 HB -0.05 0.05 -0.07 -0.04 2.12 2.00 2x5fB1 VAL 213 HG13 -0.07 -0.01 -0.09 -0.04 0.97 0.75 2x5fB1 VAL 213 HG23 -0.05 0.07 -0.00 -0.04 0.95 0.93 2x5fB1 GLU 214 H -0.03 0.63 -0.10 -0.55 8.60 8.55 2x5fB1 GLU 214 HA -0.03 0.06 0.53 -0.75 4.29 4.10 2x5fB1 GLU 214 HB2 -0.03 0.05 0.11 -0.04 2.09 2.18 2x5fB1 GLU 214 HB3 -0.02 -0.03 0.00 -0.04 1.99 1.90 2x5fB1 GLU 214 HG2 -0.03 -0.03 0.05 -0.04 2.34 2.29 2x5fB1 GLU 214 HG3 -0.03 -0.05 -0.06 -0.04 2.34 2.16 2x5fB1 ALA 215 H -0.03 0.50 -0.24 -0.55 8.40 8.08 2x5fB1 ALA 215 HA -0.03 0.03 0.44 -0.75 4.34 4.03 2x5fB1 ALA 215 HB3 -0.05 0.03 0.08 -0.04 1.41 1.43 2x5fB1 ILE 216 H -0.04 0.42 -0.16 -0.55 8.25 7.91 2x5fB1 ILE 216 HA -0.06 0.05 0.44 -0.75 4.18 3.85 2x5fB1 ILE 216 HB -0.04 0.07 0.12 -0.04 1.89 1.99 2x5fB1 ILE 216 HG12 -0.07 -0.02 -0.05 -0.04 1.49 1.32 2x5fB1 ILE 216 HG13 -0.05 0.18 0.03 -0.04 1.21 1.33 2x5fB1 ILE 216 HG23 -0.06 -0.01 -0.13 -0.04 0.93 0.70 2x5fB1 ILE 216 HD13 -0.02 -0.04 -0.14 -0.04 0.88 0.64 2x5fB1 LYS 217 H -0.04 0.56 -0.15 -0.55 8.42 8.24 2x5fB1 LYS 217 HA -0.03 -0.00 0.41 -0.75 4.32 3.94 2x5fB1 LYS 217 HB2 -0.03 0.02 0.12 -0.04 1.87 1.93 2x5fB1 LYS 217 HB3 -0.02 0.11 0.16 -0.04 1.79 1.99 2x5fB1 LYS 217 HG2 -0.01 0.00 -0.15 -0.04 1.46 1.26 2x5fB1 LYS 217 HG3 -0.01 -0.06 0.04 -0.04 1.46 1.38 2x5fB1 LYS 217 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.63 2x5fB1 LYS 217 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.59 2x5fB1 LYS 217 HE2 0.00 -0.05 -0.01 -0.04 2.99 2.89 2x5fB1 LYS 217 HE3 -0.00 -0.05 -0.04 -0.04 2.99 2.86 2x5fB1 ALA 218 H -0.03 0.38 -0.37 -0.55 8.40 7.84 2x5fB1 ALA 218 HA -0.01 0.01 0.39 -0.75 4.34 3.97 2x5fB1 ALA 218 HB3 -0.02 0.03 0.08 -0.04 1.41 1.46 2x5fB1 LEU 219 H -0.03 0.38 -0.20 -0.55 8.37 7.97 2x5fB1 LEU 219 HA 0.00 0.09 0.43 -0.75 4.35 4.11 2x5fB1 LEU 219 HB2 -0.04 -0.01 0.09 -0.04 1.64 1.64 2x5fB1 LEU 219 HB3 -0.05 0.07 0.15 -0.04 1.64 1.77 2x5fB1 LEU 219 HG -0.03 0.03 -0.29 -0.04 1.64 1.31 2x5fB1 LEU 219 HD13 0.09 0.05 0.03 -0.04 0.93 1.06 2x5fB1 LEU 219 HD23 -0.19 -0.04 -0.07 -0.04 0.89 0.55 2x5fB1 ALA 220 H -0.03 0.52 -0.11 -0.55 8.40 8.24 2x5fB1 ALA 220 HA -0.01 0.43 0.45 -0.75 4.34 4.45 2x5fB1 ALA 220 HB3 -0.02 -0.03 0.01 -0.04 1.41 1.33 2x5fB1 ASN 221 H -0.01 0.49 -0.29 -0.55 8.53 8.18 2x5fB1 ASN 221 HA 0.00 -0.00 0.44 -0.75 4.76 4.44 2x5fB1 ASN 221 HB2 -0.00 0.12 0.12 -0.04 2.88 3.07 2x5fB1 ASN 221 HB3 0.00 -0.08 0.09 -0.04 2.79 2.76 2x5fB1 ASN 221 HD21 -0.00 -0.07 -0.03 -0.04 7.03 6.89 2x5fB1 ASN 221 HD22 -0.00 -0.03 -0.04 -0.04 7.74 7.62 2x5fB1 LYS 222 H 0.01 0.41 -0.38 -0.55 8.42 7.90 2x5fB1 LYS 222 HA 0.01 0.02 0.65 -0.75 4.32 4.24 2x5fB1 LYS 222 HB2 0.02 0.21 0.16 -0.04 1.87 2.22 2x5fB1 LYS 222 HB3 0.02 -0.05 0.09 -0.04 1.79 1.81 2x5fB1 LYS 222 HG2 0.01 -0.09 0.05 -0.04 1.46 1.39 2x5fB1 LYS 222 HG3 0.01 0.03 0.02 -0.04 1.46 1.47 2x5fB1 LYS 222 HD2 0.01 -0.01 -0.09 -0.04 1.69 1.56 2x5fB1 LYS 222 HD3 0.02 0.07 0.02 -0.04 1.68 1.76 2x5fB1 LYS 222 HE2 0.01 -0.01 0.02 -0.04 2.99 2.96 2x5fB1 LYS 222 HE3 0.00 -0.09 -0.02 -0.04 2.99 2.84 2x5fB1 GLY 223 H 0.01 0.40 -0.32 -0.55 8.43 7.97 2x5fB1 GLY 223 HA2 0.02 -0.04 0.21 -0.51 4.01 3.68 2x5fB1 GLY 223 HA3 0.02 0.10 0.72 -0.51 4.01 4.34 2x5fB1 THR 224 H 0.03 0.26 0.01 -0.55 8.28 8.03 2x5fB1 THR 224 HA 0.05 0.18 0.76 -0.75 4.39 4.63 2x5fB1 THR 224 HB 0.04 -0.04 -0.15 -0.04 4.32 4.12 2x5fB1 THR 224 HG23 0.06 -0.04 -0.50 -0.04 1.22 0.69 2x5fB1 LYS 225 H 0.03 0.66 0.26 -0.55 8.42 8.81 2x5fB1 LYS 225 HA -0.01 0.13 0.67 -0.75 4.32 4.35 2x5fB1 LYS 225 HB2 0.01 -0.05 0.23 -0.04 1.87 2.01 2x5fB1 LYS 225 HB3 -0.01 -0.03 0.01 -0.04 1.79 1.73 2x5fB1 LYS 225 HG2 0.02 -0.09 0.02 -0.04 1.46 1.37 2x5fB1 LYS 225 HG3 0.02 0.17 0.15 -0.04 1.46 1.76 2x5fB1 LYS 225 HD2 0.02 0.02 -0.11 -0.04 1.69 1.58 2x5fB1 LYS 225 HD3 0.03 -0.08 -0.01 -0.04 1.68 1.58 2x5fB1 LYS 225 HE2 0.02 -0.07 0.02 -0.04 2.99 2.92 2x5fB1 LYS 225 HE3 0.02 0.12 -0.10 -0.04 2.99 2.99 2x5fB1 VAL 226 H -0.04 0.76 0.34 -0.55 8.24 8.75 2x5fB1 VAL 226 HA -0.08 0.22 0.97 -0.75 4.13 4.48 2x5fB1 VAL 226 HB -0.06 -0.04 0.20 -0.04 2.12 2.18 2x5fB1 VAL 226 HG13 -0.09 -0.05 -0.26 -0.04 0.97 0.53 2x5fB1 VAL 226 HG23 -0.07 0.07 -0.21 -0.04 0.95 0.69 2x5fB1 ILE 227 H -0.10 0.70 0.34 -0.55 8.25 8.64 2x5fB1 ILE 227 HA -0.16 0.17 0.92 -0.75 4.18 4.37 2x5fB1 ILE 227 HB -0.13 -0.04 0.27 -0.04 1.89 1.95 2x5fB1 ILE 227 HG12 -0.43 0.03 -0.00 -0.04 1.49 1.05 2x5fB1 ILE 227 HG13 -0.34 -0.01 -0.02 -0.04 1.21 0.81 2x5fB1 ILE 227 HG23 -0.26 -0.01 -0.11 -0.04 0.93 0.51 2x5fB1 ILE 227 HD13 -0.07 0.00 -0.08 -0.04 0.88 0.69 2x5fB1 ALA 228 H -0.06 0.59 -0.01 -0.55 8.40 8.37 2x5fB1 ALA 228 HA -0.05 0.13 0.76 -0.75 4.34 4.43 2x5fB1 ALA 228 HB3 -0.02 -0.02 -0.07 -0.04 1.41 1.26 2x5fB1 VAL 229 H -0.05 0.83 0.30 -0.55 8.24 8.77 2x5fB1 VAL 229 HA 0.03 0.14 0.75 -0.75 4.13 4.29 2x5fB1 VAL 229 HB -0.05 0.02 0.26 -0.04 2.12 2.31 2x5fB1 VAL 229 HG13 0.08 -0.04 -0.18 -0.04 0.97 0.79 2x5fB1 VAL 229 HG23 -0.02 0.03 -0.07 -0.04 0.95 0.84 2x5fB1 VAL 230 H 0.06 0.88 0.43 -0.55 8.24 9.06 2x5fB1 VAL 230 HA 0.09 0.22 0.96 -0.75 4.13 4.65 2x5fB1 VAL 230 HB 0.11 -0.01 0.22 -0.04 2.12 2.40 2x5fB1 VAL 230 HG13 0.13 -0.08 -0.07 -0.04 0.97 0.91 2x5fB1 VAL 230 HG23 0.14 0.04 -0.23 -0.04 0.95 0.85 2x5fB1 ASP 231 H 0.08 0.72 0.28 -0.55 8.40 8.93 2x5fB1 ASP 231 HA 0.07 0.10 0.79 -0.75 4.63 4.84 2x5fB1 ASP 231 HB2 0.19 0.06 0.02 -0.04 2.71 2.94 2x5fB1 ASP 231 HB3 0.16 0.01 0.19 -0.04 2.70 3.02 2x5fB1 ASP 232 H 0.01 0.81 0.33 -0.55 8.40 9.00 2x5fB1 ASP 232 HA 0.11 0.19 0.68 -0.75 4.63 4.86 2x5fB1 ASP 232 HB2 -0.02 0.21 0.15 -0.04 2.71 3.01 2x5fB1 ASP 232 HB3 0.03 -0.06 0.27 -0.04 2.70 2.89 2x5fB1 ALA 233 H -0.06 0.19 -0.45 -0.55 8.40 7.54 2x5fB1 ALA 233 HA -0.27 -0.03 0.35 -0.75 4.34 3.64 2x5fB1 ALA 233 HB3 -0.52 0.01 0.00 -0.04 1.41 0.86 2x5fB1 TYR 234 H 0.02 0.17 -0.30 -0.55 8.29 7.63 2x5fB1 TYR 234 HA -0.27 0.19 0.70 -0.75 4.56 4.42 2x5fB1 TYR 234 HB2 -0.13 0.08 -0.03 -0.04 3.06 2.93 2x5fB1 TYR 234 HB3 -0.26 -0.03 0.13 -0.04 2.98 2.78 2x5fB1 TYR 234 HD2 -0.51 0.13 -0.10 -0.04 7.15 6.63 2x5fB1 TYR 234 HE2 -0.70 0.01 -0.08 -0.04 6.85 6.04 2x5fB1 TYR 235 H 0.05 0.39 -0.39 -0.55 8.29 7.79 2x5fB1 TYR 235 HA -0.16 0.02 0.40 -0.75 4.56 4.07 2x5fB1 TYR 235 HB2 0.00 -0.06 0.17 -0.04 3.06 3.13 2x5fB1 TYR 235 HB3 -0.06 0.02 0.13 -0.04 2.98 3.03 2x5fB1 TYR 235 HD2 0.07 -0.01 -0.09 -0.04 7.15 7.08 2x5fB1 TYR 235 HE2 0.03 0.02 -0.32 -0.04 6.85 6.54 2x5fB1 GLY 236 H -1.69 0.14 0.15 -0.55 8.43 6.49 2x5fB1 GLY 236 HA2 -0.84 0.06 0.40 -0.51 4.01 3.12 2x5fB1 GLY 236 HA3 -0.50 0.17 0.59 -0.51 4.01 3.76 2x5fB1 LEU 237 H -0.74 0.41 -0.29 -0.55 8.37 7.20 2x5fB1 LEU 237 HA -0.24 0.18 0.63 -0.75 4.35 4.17 2x5fB1 LEU 237 HB2 -0.27 -0.05 0.29 -0.04 1.64 1.56 2x5fB1 LEU 237 HB3 -0.07 0.03 0.19 -0.04 1.64 1.75 2x5fB1 LEU 237 HG -0.17 0.11 -0.16 -0.04 1.64 1.37 2x5fB1 LEU 237 HD13 0.06 -0.02 -0.04 -0.04 0.93 0.89 2x5fB1 LEU 237 HD23 0.10 0.04 -0.05 -0.04 0.89 0.94 2x5fB1 PHE 238 H -0.36 0.52 -0.06 -0.55 8.34 7.89 2x5fB1 PHE 238 HA -0.50 0.07 0.86 -0.75 4.62 4.30 2x5fB1 PHE 238 HB2 -0.20 0.07 0.11 -0.04 3.15 3.09 2x5fB1 PHE 238 HB3 -0.22 0.05 0.03 -0.04 3.06 2.88 2x5fB1 PHE 238 HD2 -0.26 0.06 -0.05 -0.04 7.28 6.99 2x5fB1 PHE 238 HE2 -0.39 0.08 -0.03 -0.04 7.38 7.01 2x5fB1 PHE 238 HZ -0.15 0.02 -0.04 -0.04 7.32 7.10 2x5fB1 TYR 239 H -0.34 0.56 0.44 -0.55 8.29 8.39 2x5fB1 TYR 239 HA -0.04 0.19 0.91 -0.75 4.56 4.87 2x5fB1 TYR 239 HB2 -0.98 0.02 -0.07 -0.04 3.06 1.99 2x5fB1 TYR 239 HB3 -0.18 -0.01 0.12 -0.04 2.98 2.87 2x5fB1 TYR 239 HD2 -0.35 0.03 -0.35 -0.04 7.15 6.45 2x5fB1 TYR 239 HE2 0.21 0.08 -0.26 -0.04 6.85 6.85 2x5fB1 GLU 240 H -0.07 0.11 0.16 -0.55 8.60 8.25 2x5fB1 GLU 240 HA 0.02 0.20 0.76 -0.75 4.29 4.52 2x5fB1 GLU 240 HB2 -0.07 -0.03 -0.03 -0.04 2.09 1.92 2x5fB1 GLU 240 HB3 -0.02 -0.08 0.10 -0.04 1.99 1.95 2x5fB1 GLU 240 HG2 -0.04 -0.03 -0.32 -0.04 2.34 1.91 2x5fB1 GLU 240 HG3 0.04 0.01 0.02 -0.04 2.34 2.36 2x5fB1 ASP 241 H -0.02 0.16 0.09 -0.55 8.40 8.07 2x5fB1 ASP 241 HA -0.06 0.14 0.53 -0.75 4.63 4.48 2x5fB1 ASP 241 HB2 -0.02 0.03 0.14 -0.04 2.71 2.82 2x5fB1 ASP 241 HB3 -0.02 -0.04 0.24 -0.04 2.70 2.84 2x5fB1 VAL 242 H -0.18 0.41 0.19 -0.55 8.24 8.12 2x5fB1 VAL 242 HA -0.12 0.02 0.80 -0.75 4.13 4.08 2x5fB1 VAL 242 HB -0.27 0.17 -0.12 -0.04 2.12 1.86 2x5fB1 VAL 242 HG13 -0.20 -0.04 -0.31 -0.04 0.97 0.37 2x5fB1 VAL 242 HG23 -0.43 0.07 -0.19 -0.04 0.95 0.36 2x5fB1 TYR 243 H -0.08 0.42 0.20 -0.55 8.29 8.27 2x5fB1 TYR 243 HA -0.24 -0.02 0.61 -0.75 4.56 4.15 2x5fB1 TYR 243 HB2 -0.21 -0.14 -0.24 -0.04 3.06 2.43 2x5fB1 TYR 243 HB3 -0.25 0.11 0.03 -0.04 2.98 2.82 2x5fB1 TYR 243 HD2 -0.42 -0.00 -0.08 -0.04 7.15 6.61 2x5fB1 TYR 243 HE2 -0.44 0.04 -0.33 -0.04 6.85 6.08 2x5fB1 THR 244 H -0.56 0.07 0.20 -0.55 8.28 7.44 2x5fB1 THR 244 HA -1.09 0.19 0.84 -0.75 4.39 3.58 2x5fB1 THR 244 HB -0.22 0.01 0.16 -0.04 4.32 4.24 2x5fB1 THR 244 HG23 -0.43 0.07 -0.07 -0.04 1.22 0.75 2x5fB1 GLN 245 H -1.04 -0.08 0.02 -0.55 8.47 6.81 2x5fB1 GLN 245 HA -0.01 0.32 0.85 -0.75 4.36 4.77 2x5fB1 GLN 245 HB2 -0.78 -0.07 0.03 -0.04 2.15 1.29 2x5fB1 GLN 245 HB3 -0.12 -0.03 0.12 -0.04 2.02 1.95 2x5fB1 GLN 245 HG2 -0.12 0.30 0.22 -0.04 2.40 2.76 2x5fB1 GLN 245 HG3 -0.32 -0.07 0.04 -0.04 2.39 2.00 2x5fB1 GLN 245 HE21 0.01 0.04 -0.03 -0.04 6.97 6.94 2x5fB1 GLN 245 HE22 -0.20 -0.05 0.00 -0.04 7.69 7.40 2x5fB1 SER 246 H -0.02 0.18 0.07 -0.55 8.46 8.14 2x5fB1 SER 246 HA 0.18 0.17 0.58 -0.75 4.49 4.66 2x5fB1 SER 246 HB2 -0.32 0.14 0.08 -0.04 3.95 3.81 2x5fB1 SER 246 HB3 0.02 -0.01 0.08 -0.04 3.93 3.98 2x5fB1 LEU 247 H 0.22 0.24 0.11 -0.55 8.37 8.39 2x5fB1 LEU 247 HA 0.16 0.08 0.44 -0.75 4.35 4.27 2x5fB1 LEU 247 HB2 0.18 0.00 0.05 -0.04 1.64 1.84 2x5fB1 LEU 247 HB3 0.10 0.05 -0.02 -0.04 1.64 1.73 2x5fB1 LEU 247 HG -0.02 -0.01 -0.01 -0.04 1.64 1.57 2x5fB1 LEU 247 HD13 0.22 0.02 -0.02 -0.04 0.93 1.10 2x5fB1 LEU 247 HD23 0.15 0.00 -0.06 -0.04 0.89 0.95 2x5fB1 PHE 248 H 0.23 0.03 -0.36 -0.55 8.34 7.70 2x5fB1 PHE 248 HA -0.00 0.12 0.34 -0.75 4.62 4.32 2x5fB1 PHE 248 HB2 -0.02 0.00 -0.01 -0.04 3.15 3.08 2x5fB1 PHE 248 HB3 -0.04 -0.05 -0.05 -0.04 3.06 2.88 2x5fB1 PHE 248 HD2 -0.03 -0.03 -0.28 -0.04 7.28 6.89 2x5fB1 PHE 248 HE2 -0.01 0.11 -0.27 -0.04 7.38 7.17 2x5fB1 PHE 248 HZ 0.02 0.14 -0.56 -0.04 7.32 6.87 2x5fB1 THR 249 H 0.16 0.24 -0.39 -0.55 8.28 7.74 2x5fB1 THR 249 HA -0.10 0.11 0.33 -0.75 4.39 3.97 2x5fB1 THR 249 HB 0.09 0.07 0.03 -0.04 4.32 4.47 2x5fB1 THR 249 HG23 0.02 0.00 -0.28 -0.04 1.22 0.92 2x5fB1 ALA 250 H 0.09 0.19 -0.18 -0.55 8.40 7.96 2x5fB1 ALA 250 HA -0.01 0.06 0.30 -0.75 4.34 3.95 2x5fB1 ALA 250 HB3 -0.10 0.01 0.00 -0.04 1.41 1.29 2x5fB1 LEU 251 H -0.08 0.47 -0.34 -0.55 8.37 7.88 2x5fB1 LEU 251 HA -0.09 0.05 0.32 -0.75 4.35 3.87 2x5fB1 LEU 251 HB2 -0.12 0.03 0.09 -0.04 1.64 1.60 2x5fB1 LEU 251 HB3 -0.10 0.02 -0.04 -0.04 1.64 1.47 2x5fB1 LEU 251 HG -0.03 -0.03 -0.05 -0.04 1.64 1.50 2x5fB1 LEU 251 HD13 0.03 -0.03 -0.21 -0.04 0.93 0.67 2x5fB1 LEU 251 HD23 -0.04 0.00 -0.07 -0.04 0.89 0.74 2x5fB1 THR 252 H -0.33 0.56 -0.08 -0.55 8.28 7.87 2x5fB1 THR 252 HA -0.30 0.08 0.49 -0.75 4.39 3.91 2x5fB1 THR 252 HB -0.40 0.01 0.14 -0.04 4.32 4.03 2x5fB1 THR 252 HG23 -0.23 -0.01 -0.03 -0.04 1.22 0.91 2x5fB1 ASN 253 H -0.21 0.48 -0.27 -0.55 8.53 7.99 2x5fB1 ASN 253 HA -0.48 0.04 0.39 -0.75 4.76 3.97 2x5fB1 ASN 253 HB2 -0.08 0.08 0.05 -0.04 2.88 2.89 2x5fB1 ASN 253 HB3 -0.04 -0.05 0.09 -0.04 2.79 2.74 2x5fB1 ASN 253 HD21 0.00 0.14 -0.16 -0.04 7.03 6.98 2x5fB1 ASN 253 HD22 0.01 -0.12 -0.15 -0.04 7.74 7.44 2x5fB1 LEU 254 H -0.19 0.30 -0.64 -0.55 8.37 7.29 2x5fB1 LEU 254 HA -0.04 0.05 0.61 -0.75 4.35 4.21 2x5fB1 LEU 254 HB2 -0.09 0.18 0.09 -0.04 1.64 1.77 2x5fB1 LEU 254 HB3 -0.04 -0.07 -0.02 -0.04 1.64 1.47 2x5fB1 LEU 254 HG -0.08 0.14 0.05 -0.04 1.64 1.71 2x5fB1 LEU 254 HD13 -0.06 -0.03 0.02 -0.04 0.93 0.82 2x5fB1 LEU 254 HD23 -0.03 -0.03 -0.08 -0.04 0.89 0.70 2x5fB1 HIS 255 H -0.34 0.42 -0.12 -0.55 8.41 7.82 2x5fB1 HIS 255 HA -0.03 0.03 0.31 -0.75 4.63 4.19 2x5fB1 HIS 255 HB2 -0.02 0.14 -0.10 -0.04 3.26 3.25 2x5fB1 HIS 255 HB3 -0.01 -0.09 0.15 -0.04 3.20 3.21 2x5fB1 HIS 255 HD2 -0.02 0.11 -0.15 -0.04 6.97 6.87 2x5fB1 HIS 255 HE1 -0.02 -0.08 -0.04 -0.04 7.75 7.57 2x5fB1 SER 256 H -0.02 0.20 -0.04 -0.55 8.46 8.05 2x5fB1 SER 256 HA 0.02 0.17 0.87 -0.75 4.49 4.80 2x5fB1 SER 256 HB2 -0.01 0.12 -0.03 -0.04 3.95 3.99 2x5fB1 SER 256 HB3 -0.02 0.02 0.07 -0.04 3.93 3.96 2x5fB1 ASN 257 H 0.02 0.20 0.12 -0.55 8.53 8.31 2x5fB1 ASN 257 HA 0.01 0.19 0.65 -0.75 4.76 4.86 2x5fB1 ASN 257 HB2 0.02 -0.04 0.16 -0.04 2.88 2.98 2x5fB1 ASN 257 HB3 0.02 0.02 0.12 -0.04 2.79 2.91 2x5fB1 ASN 257 HD21 0.02 0.03 -0.02 -0.04 7.03 7.02 2x5fB1 ASN 257 HD22 0.03 -0.06 0.04 -0.04 7.74 7.70 2x5fB1 ALA 258 H 0.00 0.03 -0.30 -0.55 8.40 7.58 2x5fB1 ALA 258 HA -0.00 0.15 0.69 -0.75 4.34 4.42 2x5fB1 ALA 258 HB3 -0.00 0.03 0.02 -0.04 1.41 1.43 2x5fB1 ILE 259 H -0.02 0.34 -0.37 -0.55 8.25 7.65 2x5fB1 ILE 259 HA -0.05 0.29 0.94 -0.75 4.18 4.60 2x5fB1 ILE 259 HB -0.05 0.01 0.12 -0.04 1.89 1.94 2x5fB1 ILE 259 HG12 -0.05 0.06 -0.09 -0.04 1.49 1.37 2x5fB1 ILE 259 HG13 -0.03 -0.11 -0.34 -0.04 1.21 0.69 2x5fB1 ILE 259 HG23 -0.06 -0.03 -0.18 -0.04 0.93 0.62 2x5fB1 ILE 259 HD13 -0.04 -0.02 -0.12 -0.04 0.88 0.66 2x5fB1 LEU 260 H -0.07 0.71 0.24 -0.55 8.37 8.70 2x5fB1 LEU 260 HA -0.01 0.31 0.95 -0.75 4.35 4.84 2x5fB1 LEU 260 HB2 -0.06 0.03 -0.01 -0.04 1.64 1.55 2x5fB1 LEU 260 HB3 -0.18 -0.03 0.19 -0.04 1.64 1.58 2x5fB1 LEU 260 HG 0.05 -0.04 -0.25 -0.04 1.64 1.36 2x5fB1 LEU 260 HD13 0.12 0.02 -0.02 -0.04 0.93 1.00 2x5fB1 LEU 260 HD23 -0.24 -0.01 -0.07 -0.04 0.89 0.53 2x5fB1 PRO 261 HA 0.04 0.21 0.74 -0.51 4.44 4.92 2x5fB1 PRO 261 HB2 -0.22 -0.06 0.06 -0.04 2.28 2.02 2x5fB1 PRO 261 HB3 -0.07 -0.04 0.07 -0.04 2.02 1.94 2x5fB1 PRO 261 HG2 -0.27 0.03 -0.06 -0.04 2.03 1.69 2x5fB1 PRO 261 HG3 -0.12 0.02 -0.17 -0.04 2.03 1.71 2x5fB1 PRO 261 HD2 -0.04 0.28 0.36 -0.04 3.68 4.24 2x5fB1 PRO 261 HD3 -0.06 0.39 -0.18 -0.04 3.65 3.76 2x5fB1 ILE 262 H 0.12 0.66 0.33 -0.55 8.25 8.81 2x5fB1 ILE 262 HA 0.07 0.33 0.94 -0.75 4.18 4.76 2x5fB1 ILE 262 HB 0.03 -0.10 0.06 -0.04 1.89 1.84 2x5fB1 ILE 262 HG12 0.26 0.04 -0.19 -0.04 1.49 1.57 2x5fB1 ILE 262 HG13 0.04 0.10 -0.46 -0.04 1.21 0.84 2x5fB1 ILE 262 HG23 -0.18 -0.01 -0.20 -0.04 0.93 0.50 2x5fB1 ILE 262 HD13 0.03 -0.00 -0.13 -0.04 0.88 0.74 2x5fB1 ARG 263 H -0.32 0.72 0.28 -0.55 8.46 8.59 2x5fB1 ARG 263 HA -0.09 0.15 1.04 -0.75 4.34 4.69 2x5fB1 ARG 263 HB2 -1.29 -0.02 0.01 -0.04 1.90 0.56 2x5fB1 ARG 263 HB3 -0.68 -0.01 0.06 -0.04 1.80 1.13 2x5fB1 ARG 263 HG2 -0.18 0.02 -0.28 -0.04 1.67 1.19 2x5fB1 ARG 263 HG3 -0.16 -0.08 0.02 -0.04 1.67 1.42 2x5fB1 ARG 263 HD2 -0.45 -0.01 -0.08 -0.04 3.22 2.64 2x5fB1 ARG 263 HD3 -0.30 0.03 -0.14 -0.04 3.22 2.77 2x5fB1 LEU 264 H -0.04 0.68 0.39 -0.55 8.37 8.85 2x5fB1 LEU 264 HA -0.07 0.45 1.03 -0.75 4.35 5.00 2x5fB1 LEU 264 HB2 0.02 -0.13 0.22 -0.04 1.64 1.70 2x5fB1 LEU 264 HB3 -0.02 -0.06 0.08 -0.04 1.64 1.60 2x5fB1 LEU 264 HG 0.00 0.04 -0.24 -0.04 1.64 1.40 2x5fB1 LEU 264 HD13 0.10 0.00 -0.21 -0.04 0.93 0.79 2x5fB1 LEU 264 HD23 -0.06 0.04 -0.15 -0.04 0.89 0.69 2x5fB1 ASP 265 H -0.01 0.53 0.25 -0.55 8.40 8.62 2x5fB1 ASP 265 HA -0.01 0.08 0.53 -0.75 4.63 4.48 2x5fB1 ASP 265 HB2 0.16 0.03 0.16 -0.04 2.71 3.02 2x5fB1 ASP 265 HB3 -0.01 0.02 -0.10 -0.04 2.70 2.57 2x5fB1 GLY 266 H 0.11 0.37 0.21 -0.55 8.43 8.58 2x5fB1 GLY 266 HA2 -0.42 0.13 0.35 -0.51 4.01 3.56 2x5fB1 GLY 266 HA3 -0.24 0.01 0.69 -0.51 4.01 3.95 2x5fB1 ALA 267 H -0.33 0.69 0.31 -0.55 8.40 8.53 2x5fB1 ALA 267 HA -0.42 0.12 0.47 -0.75 4.34 3.75 2x5fB1 ALA 267 HB3 -0.09 0.04 0.07 -0.04 1.41 1.39 2x5fB1 THR 268 H -0.22 0.07 -0.19 -0.55 8.28 7.39 2x5fB1 THR 268 HA -0.28 0.16 -0.05 -0.75 4.39 3.46 2x5fB1 THR 268 HB -0.24 -0.04 0.07 -0.04 4.32 4.06 2x5fB1 THR 268 HG23 -0.03 0.03 -0.08 -0.04 1.22 1.10 2x5fB1 LYS 269 H -0.34 0.11 -0.05 -0.55 8.42 7.58 2x5fB1 LYS 269 HA -0.66 0.15 0.95 -0.75 4.32 4.01 2x5fB1 LYS 269 HB2 -0.50 0.33 0.17 -0.04 1.87 1.84 2x5fB1 LYS 269 HB3 -0.44 0.04 0.02 -0.04 1.79 1.38 2x5fB1 LYS 269 HG2 -0.03 0.04 -0.04 -0.04 1.46 1.39 2x5fB1 LYS 269 HG3 -0.12 -0.10 -0.30 -0.04 1.46 0.90 2x5fB1 LYS 269 HD2 -0.73 -0.03 -0.09 -0.04 1.69 0.80 2x5fB1 LYS 269 HD3 -1.54 -0.00 -0.16 -0.04 1.68 -0.07 2x5fB1 LYS 269 HE2 -0.18 0.02 -0.08 -0.04 2.99 2.71 2x5fB1 LYS 269 HE3 0.07 0.01 -0.09 -0.04 2.99 2.94 2x5fB1 GLU 270 H -0.23 0.06 0.03 -0.55 8.60 7.92 2x5fB1 GLU 270 HA -0.07 0.14 0.43 -0.75 4.29 4.03 2x5fB1 GLU 270 HB2 -0.15 0.03 0.17 -0.04 2.09 2.10 2x5fB1 GLU 270 HB3 0.05 0.02 -0.00 -0.04 1.99 2.02 2x5fB1 GLU 270 HG2 -0.03 0.29 0.10 -0.04 2.34 2.65 2x5fB1 GLU 270 HG3 -0.04 -0.08 0.15 -0.04 2.34 2.33 2x5fB1 PHE 271 H -0.05 0.33 -0.26 -0.55 8.34 7.81 2x5fB1 PHE 271 HA 0.17 0.20 0.72 -0.75 4.62 4.95 2x5fB1 PHE 271 HB2 -0.04 0.01 0.08 -0.04 3.15 3.16 2x5fB1 PHE 271 HB3 0.11 0.01 0.08 -0.04 3.06 3.22 2x5fB1 PHE 271 HD2 0.16 0.08 -0.39 -0.04 7.28 7.08 2x5fB1 PHE 271 HE2 0.24 0.04 -0.10 -0.04 7.38 7.51 2x5fB1 PHE 271 HZ 0.22 0.02 -0.10 -0.04 7.32 7.43 2x5fB1 PHE 272 H -0.47 0.22 -0.47 -0.55 8.34 7.06 2x5fB1 PHE 272 HA -1.30 -0.00 0.36 -0.75 4.62 2.92 2x5fB1 PHE 272 HB2 -0.19 0.14 -0.14 -0.04 3.15 2.92 2x5fB1 PHE 272 HB3 -0.23 -0.06 0.18 -0.04 3.06 2.91 2x5fB1 PHE 272 HD2 0.11 -0.06 -0.17 -0.04 7.28 7.12 2x5fB1 PHE 272 HE2 0.07 0.03 -0.00 -0.04 7.38 7.44 2x5fB1 PHE 272 HZ 0.09 -0.02 -0.17 -0.04 7.32 7.19 2x5fB1 ALA 273 H -0.94 0.47 -0.11 -0.55 8.40 7.28 2x5fB1 ALA 273 HA -0.42 0.16 0.75 -0.75 4.34 4.08 2x5fB1 ALA 273 HB3 -0.80 0.04 -0.16 -0.04 1.41 0.45 2x5fB1 TRP 274 H -0.17 0.25 0.00 -0.55 7.97 7.50 2x5fB1 TRP 274 HA -0.03 -0.06 0.27 -0.75 4.62 4.05 2x5fB1 TRP 274 HB2 0.04 0.02 0.09 -0.04 3.23 3.34 2x5fB1 TRP 274 HB3 0.01 -0.01 0.02 -0.04 3.23 3.21 2x5fB1 TRP 274 HD1 -0.05 -0.11 -0.08 -0.04 7.22 6.94 2x5fB1 TRP 274 HE1 0.13 -0.03 -0.02 -0.04 10.20 10.24 2x5fB1 TRP 274 HE3 0.05 -0.06 -0.02 -0.04 7.59 7.52 2x5fB1 TRP 274 HZ2 -0.01 0.03 0.03 -0.04 7.44 7.44 2x5fB1 TRP 274 HZ3 0.10 0.07 -0.01 -0.04 7.13 7.25 2x5fB1 TRP 274 HH2 0.26 0.05 0.03 -0.04 7.19 7.50 2x5fB1 GLY 275 H 0.36 0.13 -0.14 -0.55 8.43 8.24 2x5fB1 GLY 275 HA2 0.17 0.11 0.41 -0.51 4.01 4.19 2x5fB1 GLY 275 HA3 0.22 0.07 0.26 -0.51 4.01 4.05 2x5fB1 PHE 276 H 0.34 0.37 -0.45 -0.55 8.34 8.05 2x5fB1 PHE 276 HA 0.01 0.10 0.40 -0.75 4.62 4.38 2x5fB1 PHE 276 HB2 -0.03 0.17 0.07 -0.04 3.15 3.33 2x5fB1 PHE 276 HB3 -0.03 -0.05 -0.11 -0.04 3.06 2.83 2x5fB1 PHE 276 HD2 0.04 -0.07 -0.09 -0.04 7.28 7.12 2x5fB1 PHE 276 HE2 0.05 0.01 -0.04 -0.04 7.38 7.36 2x5fB1 PHE 276 HZ 0.05 0.03 -0.02 -0.04 7.32 7.34 2x5fB1 ARG 277 H 0.10 0.18 -0.19 -0.55 8.46 8.00 2x5fB1 ARG 277 HA -0.01 -0.07 0.15 -0.75 4.34 3.65 2x5fB1 ARG 277 HB2 -0.03 0.18 0.17 -0.04 1.90 2.18 2x5fB1 ARG 277 HB3 -0.03 -0.08 0.03 -0.04 1.80 1.68 2x5fB1 ARG 277 HG2 0.04 0.25 -0.48 -0.04 1.67 1.43 2x5fB1 ARG 277 HG3 0.00 0.01 -0.08 -0.04 1.67 1.56 2x5fB1 ARG 277 HD2 0.07 0.04 -0.04 -0.04 3.22 3.24 2x5fB1 ARG 277 HD3 0.06 0.01 -0.04 -0.04 3.22 3.22 2x5fB1 VAL 278 H -0.06 0.08 -0.08 -0.55 8.24 7.63 2x5fB1 VAL 278 HA -0.28 0.35 0.97 -0.75 4.13 4.42 2x5fB1 VAL 278 HB -0.08 -0.11 0.07 -0.04 2.12 1.96 2x5fB1 VAL 278 HG13 -0.37 0.00 -0.08 -0.04 0.97 0.48 2x5fB1 VAL 278 HG23 -0.02 0.08 -0.39 -0.04 0.95 0.58 2x5fB1 GLY 279 H -0.51 0.70 0.31 -0.55 8.43 8.39 2x5fB1 GLY 279 HA2 -0.55 0.02 0.88 -0.51 4.01 3.85 2x5fB1 GLY 279 HA3 -0.34 -0.11 0.30 -0.51 4.01 3.36 2x5fB1 PHE 280 H -0.19 0.58 0.32 -0.55 8.34 8.50 2x5fB1 PHE 280 HA -0.25 0.42 0.92 -0.75 4.62 4.96 2x5fB1 PHE 280 HB2 -0.33 -0.11 -0.15 -0.04 3.15 2.51 2x5fB1 PHE 280 HB3 -0.23 0.05 -0.19 -0.04 3.06 2.65 2x5fB1 PHE 280 HD2 -0.83 0.00 -0.41 -0.04 7.28 6.01 2x5fB1 PHE 280 HE2 -1.12 -0.03 -0.25 -0.04 7.38 5.94 2x5fB1 PHE 280 HZ -0.42 0.00 -0.17 -0.04 7.32 6.69 2x5fB1 MET 281 H -0.05 0.64 0.27 -0.55 8.47 8.79 2x5fB1 MET 281 HA -0.17 0.30 0.98 -0.75 4.52 4.88 2x5fB1 MET 281 HB2 -0.15 -0.08 -0.08 -0.04 2.15 1.81 2x5fB1 MET 281 HB3 -0.14 0.04 0.11 -0.04 2.03 1.99 2x5fB1 MET 281 HG2 -0.60 -0.01 -0.28 -0.04 2.63 1.69 2x5fB1 MET 281 HG3 -0.28 0.01 -0.08 -0.04 2.56 2.16 2x5fB1 MET 281 HE3 0.12 0.01 -0.11 -0.04 2.10 2.08 2x5fB1 THR 282 H -0.32 0.58 0.27 -0.55 8.28 8.26 2x5fB1 THR 282 HA -0.17 0.17 0.79 -0.75 4.39 4.42 2x5fB1 THR 282 HB -0.55 -0.11 0.02 -0.04 4.32 3.64 2x5fB1 THR 282 HG23 -0.03 0.07 -0.16 -0.04 1.22 1.06 2x5fB1 PHE 283 H 0.13 0.14 0.11 -0.55 8.34 8.17 2x5fB1 PHE 283 HA 0.20 0.30 0.90 -0.75 4.62 5.28 2x5fB1 PHE 283 HB2 0.11 -0.09 0.04 -0.04 3.15 3.17 2x5fB1 PHE 283 HB3 0.12 0.10 -0.10 -0.04 3.06 3.14 2x5fB1 PHE 283 HD2 0.10 0.04 -0.08 -0.04 7.28 7.31 2x5fB1 PHE 283 HE2 0.24 0.03 -0.17 -0.04 7.38 7.45 2x5fB1 PHE 283 HZ 0.13 0.02 -0.15 -0.04 7.32 7.28 2x5fB1 GLY 284 H 0.34 0.73 0.25 -0.55 8.43 9.19 2x5fB1 GLY 284 HA2 0.09 0.22 0.85 -0.51 4.01 4.66 2x5fB1 GLY 284 HA3 -0.19 -0.05 0.44 -0.51 4.01 3.71 2x5fB1 THR 285 H 0.11 0.49 0.08 -0.55 8.28 8.41 2x5fB1 THR 285 HA 0.05 0.12 0.57 -0.75 4.39 4.37 2x5fB1 THR 285 HB 0.08 0.17 -0.15 -0.04 4.32 4.38 2x5fB1 THR 285 HG23 0.11 -0.01 -0.29 -0.04 1.22 0.99 2x5fB1 SER 286 H 0.06 0.15 0.13 -0.55 8.46 8.25 2x5fB1 SER 286 HA 0.06 0.53 0.93 -0.75 4.49 5.26 2x5fB1 SER 286 HB2 0.05 0.02 0.13 -0.04 3.95 4.11 2x5fB1 SER 286 HB3 0.11 0.01 0.03 -0.04 3.93 4.03 2x5fB1 ASP 287 H 0.05 0.06 -0.14 -0.55 8.40 7.83 2x5fB1 ASP 287 HA 0.03 0.17 0.66 -0.75 4.63 4.74 2x5fB1 ASP 287 HB2 0.03 0.11 0.06 -0.04 2.71 2.87 2x5fB1 ASP 287 HB3 0.03 -0.03 0.13 -0.04 2.70 2.79 2x5fB1 GLN 288 H 0.03 0.24 0.20 -0.55 8.47 8.39 2x5fB1 GLN 288 HA 0.04 0.13 0.28 -0.75 4.36 4.06 2x5fB1 GLN 288 HB2 0.02 0.10 0.14 -0.04 2.15 2.38 2x5fB1 GLN 288 HB3 0.02 -0.03 0.13 -0.04 2.02 2.09 2x5fB1 GLN 288 HG2 0.02 0.03 -0.00 -0.04 2.40 2.41 2x5fB1 GLN 288 HG3 0.02 -0.04 -0.13 -0.04 2.39 2.21 2x5fB1 GLN 288 HE21 0.03 0.03 -0.01 -0.04 6.97 6.99 2x5fB1 GLN 288 HE22 0.03 -0.03 -0.02 -0.04 7.69 7.63 2x5fB1 THR 289 H 0.02 0.12 -0.10 -0.55 8.28 7.78 2x5fB1 THR 289 HA 0.02 0.07 0.33 -0.75 4.39 4.05 2x5fB1 THR 289 HB 0.02 -0.01 0.02 -0.04 4.32 4.31 2x5fB1 THR 289 HG23 0.01 0.06 -0.22 -0.04 1.22 1.03 2x5fB1 THR 290 H 0.02 0.08 -0.33 -0.55 8.28 7.50 2x5fB1 THR 290 HA 0.01 0.06 0.39 -0.75 4.39 4.09 2x5fB1 THR 290 HB 0.02 0.12 0.06 -0.04 4.32 4.48 2x5fB1 THR 290 HG23 -0.02 0.02 -0.11 -0.04 1.22 1.07 2x5fB1 LYS 291 H 0.03 0.51 -0.19 -0.55 8.42 8.21 2x5fB1 LYS 291 HA 0.04 -0.01 0.32 -0.75 4.32 3.91 2x5fB1 LYS 291 HB2 0.05 0.15 0.15 -0.04 1.87 2.17 2x5fB1 LYS 291 HB3 0.07 -0.08 0.03 -0.04 1.79 1.77 2x5fB1 LYS 291 HG2 0.11 -0.08 -0.13 -0.04 1.46 1.33 2x5fB1 LYS 291 HG3 0.07 0.12 -0.15 -0.04 1.46 1.46 2x5fB1 LYS 291 HD2 0.06 -0.10 -0.14 -0.04 1.69 1.47 2x5fB1 LYS 291 HD3 0.08 -0.01 -0.05 -0.04 1.68 1.66 2x5fB1 LYS 291 HE2 0.09 0.10 -0.46 -0.04 2.99 2.68 2x5fB1 LYS 291 HE3 0.06 -0.20 -0.62 -0.04 2.99 2.19 2x5fB1 GLU 292 H 0.02 0.52 -0.16 -0.55 8.60 8.43 2x5fB1 GLU 292 HA 0.03 0.02 0.36 -0.75 4.29 3.94 2x5fB1 GLU 292 HB2 0.02 0.08 0.13 -0.04 2.09 2.28 2x5fB1 GLU 292 HB3 0.03 -0.05 0.00 -0.04 1.99 1.93 2x5fB1 GLU 292 HG2 0.03 -0.03 0.00 -0.04 2.34 2.29 2x5fB1 GLU 292 HG3 0.03 0.14 0.04 -0.04 2.34 2.50 2x5fB1 VAL 293 H 0.01 0.65 -0.02 -0.55 8.24 8.33 2x5fB1 VAL 293 HA 0.03 0.00 0.47 -0.75 4.13 3.87 2x5fB1 VAL 293 HB 0.01 0.05 0.13 -0.04 2.12 2.27 2x5fB1 VAL 293 HG13 0.04 0.00 -0.16 -0.04 0.97 0.81 2x5fB1 VAL 293 HG23 0.03 0.00 0.05 -0.04 0.95 0.98 2x5fB1 LEU 294 H -0.07 0.64 -0.06 -0.55 8.37 8.34 2x5fB1 LEU 294 HA -0.12 0.05 0.38 -0.75 4.35 3.91 2x5fB1 LEU 294 HB2 -0.35 0.10 0.07 -0.04 1.64 1.41 2x5fB1 LEU 294 HB3 -0.76 -0.06 -0.04 -0.04 1.64 0.74 2x5fB1 LEU 294 HG -0.16 0.08 0.04 -0.04 1.64 1.55 2x5fB1 LEU 294 HD13 -0.66 -0.02 -0.11 -0.04 0.93 0.10 2x5fB1 LEU 294 HD23 -0.11 0.00 -0.09 -0.04 0.89 0.65 2x5fB1 GLU 295 H -0.00 0.53 -0.22 -0.55 8.60 8.36 2x5fB1 GLU 295 HA 0.08 0.00 0.40 -0.75 4.29 4.01 2x5fB1 GLU 295 HB2 0.07 0.06 0.14 -0.04 2.09 2.31 2x5fB1 GLU 295 HB3 0.02 0.08 0.16 -0.04 1.99 2.21 2x5fB1 GLU 295 HG2 -0.04 -0.03 -0.18 -0.04 2.34 2.04 2x5fB1 GLU 295 HG3 0.00 -0.05 0.05 -0.04 2.34 2.31 2x5fB1 ALA 296 H 0.01 0.58 -0.16 -0.55 8.40 8.28 2x5fB1 ALA 296 HA -0.03 -0.04 0.38 -0.75 4.34 3.90 2x5fB1 ALA 296 HB3 0.08 0.02 0.14 -0.04 1.41 1.60 2x5fB1 LYS 297 H 0.01 0.64 -0.15 -0.55 8.42 8.36 2x5fB1 LYS 297 HA 0.03 -0.06 0.21 -0.75 4.32 3.74 2x5fB1 LYS 297 HB2 -0.04 0.06 0.11 -0.04 1.87 1.95 2x5fB1 LYS 297 HB3 -0.04 -0.02 -0.03 -0.04 1.79 1.66 2x5fB1 LYS 297 HG2 0.06 0.10 -0.15 -0.04 1.46 1.42 2x5fB1 LYS 297 HG3 0.04 0.03 0.01 -0.04 1.46 1.49 2x5fB1 LYS 297 HD2 -0.02 -0.11 -0.11 -0.04 1.69 1.41 2x5fB1 LYS 297 HD3 -0.03 0.18 0.03 -0.04 1.68 1.82 2x5fB1 LYS 297 HE2 0.08 -0.16 -0.05 -0.04 2.99 2.82 2x5fB1 LYS 297 HE3 0.10 -0.09 -0.09 -0.04 2.99 2.87 2x5fB1 VAL 298 H 0.00 0.65 -0.15 -0.55 8.24 8.20 2x5fB1 VAL 298 HA -0.01 0.01 0.38 -0.75 4.13 3.75 2x5fB1 VAL 298 HB 0.06 0.09 0.12 -0.04 2.12 2.35 2x5fB1 VAL 298 HG13 -0.01 -0.02 -0.15 -0.04 0.97 0.74 2x5fB1 VAL 298 HG23 0.19 0.04 -0.04 -0.04 0.95 1.10 2x5fB1 LYS 299 H -0.07 0.67 -0.16 -0.55 8.42 8.31 2x5fB1 LYS 299 HA -0.11 0.01 0.38 -0.75 4.32 3.84 2x5fB1 LYS 299 HB2 -0.37 0.17 0.17 -0.04 1.87 1.80 2x5fB1 LYS 299 HB3 -0.88 -0.08 0.03 -0.04 1.79 0.81 2x5fB1 LYS 299 HG2 -0.27 -0.14 -0.02 -0.04 1.46 0.98 2x5fB1 LYS 299 HG3 -0.15 0.09 0.04 -0.04 1.46 1.40 2x5fB1 LYS 299 HD2 -0.17 -0.04 -0.06 -0.04 1.69 1.38 2x5fB1 LYS 299 HD3 -0.28 0.03 -0.14 -0.04 1.68 1.26 2x5fB1 LYS 299 HE2 -1.20 0.02 -0.00 -0.04 2.99 1.77 2x5fB1 LYS 299 HE3 -0.35 -0.10 0.00 -0.04 2.99 2.50 2x5fB1 GLY 300 H 0.03 0.49 -0.28 -0.55 8.43 8.13 2x5fB1 GLY 300 HA2 0.09 -0.04 0.51 -0.51 4.01 4.06 2x5fB1 GLY 300 HA3 -0.03 0.19 0.29 -0.51 4.01 3.95 2x5fB1 LEU 301 H -0.01 0.61 -0.11 -0.55 8.37 8.31 2x5fB1 LEU 301 HA -0.01 0.03 0.45 -0.75 4.35 4.06 2x5fB1 LEU 301 HB2 -0.02 0.07 0.15 -0.04 1.64 1.80 2x5fB1 LEU 301 HB3 -0.01 -0.07 -0.04 -0.04 1.64 1.48 2x5fB1 LEU 301 HG -0.03 0.14 -0.02 -0.04 1.64 1.69 2x5fB1 LEU 301 HD13 -0.05 -0.02 -0.14 -0.04 0.93 0.67 2x5fB1 LEU 301 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.72 2x5fB1 ILE 302 H 0.00 0.69 -0.15 -0.55 8.25 8.24 2x5fB1 ILE 302 HA 0.11 -0.05 0.44 -0.75 4.18 3.93 2x5fB1 ILE 302 HB 0.00 0.10 0.14 -0.04 1.89 2.09 2x5fB1 ILE 302 HG12 0.07 -0.16 -0.03 -0.04 1.49 1.33 2x5fB1 ILE 302 HG13 -0.04 0.07 -0.00 -0.04 1.21 1.20 2x5fB1 ILE 302 HG23 0.07 0.06 -0.20 -0.04 0.93 0.82 2x5fB1 ILE 302 HD13 -0.05 0.00 -0.06 -0.04 0.88 0.73 2x5fB1 ARG 303 H 0.04 0.74 0.04 -0.55 8.46 8.73 2x5fB1 ARG 303 HA 0.01 0.04 0.58 -0.75 4.34 4.21 2x5fB1 ARG 303 HB2 0.16 -0.01 0.22 -0.04 1.90 2.23 2x5fB1 ARG 303 HB3 0.06 0.10 0.25 -0.04 1.80 2.18 2x5fB1 ARG 303 HG2 -0.05 -0.06 0.07 -0.04 1.67 1.58 2x5fB1 ARG 303 HG3 -0.04 0.02 -0.14 -0.04 1.67 1.46 2x5fB1 ARG 303 HD2 -0.04 -0.02 0.18 -0.04 3.22 3.30 2x5fB1 ARG 303 HD3 0.02 0.02 0.13 -0.04 3.22 3.35 2x5fB1 SER 304 H -0.01 0.51 -0.32 -0.55 8.46 8.10 2x5fB1 SER 304 HA -0.03 0.06 0.55 -0.75 4.49 4.32 2x5fB1 SER 304 HB2 -0.03 -0.08 0.16 -0.04 3.95 3.96 2x5fB1 SER 304 HB3 -0.06 -0.03 0.11 -0.04 3.93 3.91 2x5fB1 ASN 305 H 0.01 0.22 -0.55 -0.55 8.53 7.67 2x5fB1 ASN 305 HA -0.00 0.12 0.84 -0.75 4.76 4.97 2x5fB1 ASN 305 HB2 0.04 0.08 -0.01 -0.04 2.88 2.94 2x5fB1 ASN 305 HB3 0.07 -0.02 0.23 -0.04 2.79 3.03 2x5fB1 ASN 305 HD21 -0.02 -0.08 -0.06 -0.04 7.03 6.83 2x5fB1 ASN 305 HD22 -0.01 0.06 0.07 -0.04 7.74 7.82 2x5fB1 ILE 306 H 0.00 0.42 0.23 -0.55 8.25 8.35 2x5fB1 ILE 306 HA -0.04 0.23 1.00 -0.75 4.18 4.62 2x5fB1 ILE 306 HB -0.08 0.05 0.13 -0.04 1.89 1.94 2x5fB1 ILE 306 HG12 -0.07 -0.02 0.01 -0.04 1.49 1.37 2x5fB1 ILE 306 HG13 -0.02 0.08 -0.31 -0.04 1.21 0.92 2x5fB1 ILE 306 HG23 -0.18 -0.02 -0.11 -0.04 0.93 0.58 2x5fB1 ILE 306 HD13 -0.17 -0.01 -0.20 -0.04 0.88 0.47 2x5fB1 SER 307 H -0.01 0.31 0.09 -0.55 8.46 8.31 2x5fB1 SER 307 HA -0.02 0.05 0.52 -0.75 4.49 4.28 2x5fB1 SER 307 HB2 -0.03 0.00 -0.04 -0.04 3.95 3.84 2x5fB1 SER 307 HB3 -0.01 0.10 0.40 -0.04 3.93 4.37 2x5fB1 SER 308 H 0.00 0.72 -0.07 -0.55 8.46 8.56 2x5fB1 SER 308 HA 0.01 0.06 0.35 -0.75 4.49 4.15 2x5fB1 SER 308 HB2 0.03 -0.05 -0.10 -0.04 3.95 3.79 2x5fB1 SER 308 HB3 0.01 0.08 -0.26 -0.04 3.93 3.71 2x5fB1 GLY 309 H -0.01 0.12 0.01 -0.55 8.43 8.00 2x5fB1 GLY 309 HA2 -0.05 0.16 0.60 -0.51 4.01 4.21 2x5fB1 GLY 309 HA3 -0.05 0.01 0.24 -0.51 4.01 3.69 2x5fB1 PRO 310 HA -0.06 0.11 0.47 -0.51 4.44 4.45 2x5fB1 PRO 310 HB2 -0.11 -0.17 0.08 -0.04 2.28 2.04 2x5fB1 PRO 310 HB3 -0.07 0.08 0.15 -0.04 2.02 2.13 2x5fB1 PRO 310 HG2 -0.08 -0.02 0.17 -0.04 2.03 2.07 2x5fB1 PRO 310 HG3 -0.06 0.13 0.16 -0.04 2.03 2.22 2x5fB1 PRO 310 HD2 -0.07 0.12 0.25 -0.04 3.68 3.93 2x5fB1 PRO 310 HD3 -0.06 0.15 0.23 -0.04 3.65 3.93 2x5fB1 LEU 311 H -0.09 0.26 0.24 -0.55 8.37 8.23 2x5fB1 LEU 311 HA -0.08 -0.05 0.41 -0.75 4.35 3.88 2x5fB1 LEU 311 HB2 -0.07 -0.01 0.01 -0.04 1.64 1.53 2x5fB1 LEU 311 HB3 -0.16 0.26 0.00 -0.04 1.64 1.70 2x5fB1 LEU 311 HG -0.14 0.16 -0.41 -0.04 1.64 1.21 2x5fB1 LEU 311 HD13 -0.04 -0.06 -0.06 -0.04 0.93 0.73 2x5fB1 LEU 311 HD23 -0.10 0.04 -0.57 -0.04 0.89 0.23 2x5fB1 PRO 312 HA -0.33 0.22 0.46 -0.51 4.44 4.29 2x5fB1 PRO 312 HB2 -0.20 -0.01 0.02 -0.04 2.28 2.05 2x5fB1 PRO 312 HB3 -0.59 0.03 0.09 -0.04 2.02 1.51 2x5fB1 PRO 312 HG2 -0.23 0.01 0.09 -0.04 2.03 1.86 2x5fB1 PRO 312 HG3 -0.51 0.19 0.19 -0.04 2.03 1.86 2x5fB1 PRO 312 HD2 -0.16 -0.04 0.06 -0.04 3.68 3.50 2x5fB1 PRO 312 HD3 -0.21 0.26 0.25 -0.04 3.65 3.91 2x5fB1 THR 313 H -0.18 0.18 -0.31 -0.55 8.28 7.42 2x5fB1 THR 313 HA -0.30 0.08 0.60 -0.75 4.39 4.00 2x5fB1 THR 313 HB -0.22 -0.12 0.05 -0.04 4.32 3.99 2x5fB1 THR 313 HG23 -0.67 0.00 0.01 -0.04 1.22 0.53 2x5fB1 GLN 314 H -0.09 0.53 -0.05 -0.55 8.47 8.32 2x5fB1 GLN 314 HA -0.00 -0.04 0.57 -0.75 4.36 4.13 2x5fB1 GLN 314 HB2 -0.05 0.18 0.21 -0.04 2.15 2.45 2x5fB1 GLN 314 HB3 -0.02 -0.15 0.03 -0.04 2.02 1.84 2x5fB1 GLN 314 HG2 -0.11 -0.09 0.06 -0.04 2.40 2.22 2x5fB1 GLN 314 HG3 -0.09 0.24 0.04 -0.04 2.39 2.54 2x5fB1 GLN 314 HE21 -0.06 -0.01 -0.12 -0.04 6.97 6.74 2x5fB1 GLN 314 HE22 -0.08 0.04 -0.21 -0.04 7.69 7.40 2x5fB1 SER 315 H -0.07 0.83 -0.06 -0.55 8.46 8.62 2x5fB1 SER 315 HA 0.06 -0.07 0.45 -0.75 4.49 4.17 2x5fB1 SER 315 HB2 -0.13 0.17 0.16 -0.04 3.95 4.11 2x5fB1 SER 315 HB3 -0.02 -0.13 0.05 -0.04 3.93 3.79 2x5fB1 ALA 316 H -0.04 0.51 -0.15 -0.55 8.40 8.17 2x5fB1 ALA 316 HA -0.02 0.03 0.49 -0.75 4.34 4.09 2x5fB1 ALA 316 HB3 0.09 0.03 0.13 -0.04 1.41 1.62 2x5fB1 VAL 317 H 0.15 0.55 -0.16 -0.55 8.24 8.23 2x5fB1 VAL 317 HA 0.17 0.02 0.40 -0.75 4.13 3.96 2x5fB1 VAL 317 HB 0.17 0.10 0.15 -0.04 2.12 2.49 2x5fB1 VAL 317 HG13 0.38 -0.03 -0.14 -0.04 0.97 1.15 2x5fB1 VAL 317 HG23 0.29 0.04 0.04 -0.04 0.95 1.27 2x5fB1 LYS 318 H 0.13 0.64 -0.11 -0.55 8.42 8.52 2x5fB1 LYS 318 HA 0.13 -0.04 0.35 -0.75 4.32 4.01 2x5fB1 LYS 318 HB2 0.09 -0.00 0.10 -0.04 1.87 2.02 2x5fB1 LYS 318 HB3 0.12 0.19 0.16 -0.04 1.79 2.22 2x5fB1 LYS 318 HG2 -0.03 0.05 -0.24 -0.04 1.46 1.20 2x5fB1 LYS 318 HG3 0.04 -0.08 -0.17 -0.04 1.46 1.21 2x5fB1 LYS 318 HD2 -0.01 -0.05 -0.09 -0.04 1.69 1.51 2x5fB1 LYS 318 HD3 0.03 -0.12 -0.06 -0.04 1.68 1.49 2x5fB1 LYS 318 HE2 0.10 0.09 0.04 -0.04 2.99 3.19 2x5fB1 LYS 318 HE3 -0.06 0.04 -0.05 -0.04 2.99 2.88 2x5fB1 HIS 319 H 0.22 0.50 -0.30 -0.55 8.41 8.28 2x5fB1 HIS 319 HA -0.02 0.00 0.35 -0.75 4.63 4.21 2x5fB1 HIS 319 HB2 -0.03 0.18 0.19 -0.04 3.26 3.56 2x5fB1 HIS 319 HB3 -0.04 -0.07 -0.01 -0.04 3.20 3.04 2x5fB1 HIS 319 HD2 -0.02 0.20 0.08 -0.04 6.97 7.18 2x5fB1 HIS 319 HE1 -0.01 0.03 0.10 -0.04 7.75 7.82 2x5fB1 VAL 320 H -0.06 0.43 -0.15 -0.55 8.24 7.92 2x5fB1 VAL 320 HA -0.22 0.00 0.31 -0.75 4.13 3.47 2x5fB1 VAL 320 HB -1.91 -0.09 0.10 -0.04 2.12 0.18 2x5fB1 VAL 320 HG13 -0.34 0.02 0.03 -0.04 0.97 0.64 2x5fB1 VAL 320 HG23 -0.65 0.04 0.01 -0.04 0.95 0.31 2x5fB1 LEU 321 H -0.01 0.40 -0.45 -0.55 8.37 7.77 2x5fB1 LEU 321 HA 0.06 0.05 0.62 -0.75 4.35 4.32 2x5fB1 LEU 321 HB2 0.10 0.20 0.06 -0.04 1.64 1.96 2x5fB1 LEU 321 HB3 0.09 -0.06 0.03 -0.04 1.64 1.67 2x5fB1 LEU 321 HG 0.35 0.12 -0.07 -0.04 1.64 2.00 2x5fB1 LEU 321 HD13 0.42 -0.05 -0.22 -0.04 0.93 1.03 2x5fB1 LEU 321 HD23 0.35 -0.01 -0.06 -0.04 0.89 1.13 2x5fB1 LYS 322 H -0.03 0.48 -0.37 -0.55 8.42 7.95 2x5fB1 LYS 322 HA -0.01 0.08 0.39 -0.75 4.32 4.02 2x5fB1 LYS 322 HB2 -0.05 0.09 0.20 -0.04 1.87 2.07 2x5fB1 LYS 322 HB3 -0.04 -0.05 0.13 -0.04 1.79 1.79 2x5fB1 LYS 322 HG2 -0.04 -0.07 -0.03 -0.04 1.46 1.28 2x5fB1 LYS 322 HG3 -0.07 0.27 0.10 -0.04 1.46 1.72 2x5fB1 LYS 322 HD2 -0.18 0.02 0.06 -0.04 1.69 1.55 2x5fB1 LYS 322 HD3 -0.10 -0.05 0.02 -0.04 1.68 1.51 2x5fB1 LYS 322 HE2 -0.11 -0.05 -0.06 -0.04 2.99 2.72 2x5fB1 LYS 322 HE3 -0.25 0.03 -0.18 -0.04 2.99 2.55 2x5fB1 ASN 323 H 0.01 0.52 -0.06 -0.55 8.53 8.45 2x5fB1 ASN 323 HA 0.02 0.02 0.23 -0.75 4.76 4.28 2x5fB1 ASN 323 HB2 -0.00 0.00 -0.04 -0.04 2.88 2.80 2x5fB1 ASN 323 HB3 0.00 0.08 0.11 -0.04 2.79 2.94 2x5fB1 ASN 323 HD21 -0.00 -0.01 0.02 -0.04 7.03 6.99 2x5fB1 ASN 323 HD22 -0.00 0.01 0.02 -0.04 7.74 7.72 2x5fB1 ASN 324 H 0.04 0.25 -0.32 -0.55 8.53 7.95 2x5fB1 ASN 324 HA 0.03 0.13 0.71 -0.75 4.76 4.88 2x5fB1 ASN 324 HB2 -0.00 0.17 -0.02 -0.04 2.88 3.00 2x5fB1 ASN 324 HB3 0.05 0.14 0.20 -0.04 2.79 3.14 2x5fB1 ASN 324 HD21 0.03 -0.01 -0.01 -0.04 7.03 7.00 2x5fB1 ASN 324 HD22 -0.00 0.14 -0.03 -0.04 7.74 7.81 2x5fB1 LYS 325 H 0.02 0.31 0.15 -0.55 8.42 8.35 2x5fB1 LYS 325 HA 0.02 0.09 0.29 -0.75 4.32 3.96 2x5fB1 LYS 325 HB2 0.01 -0.01 0.10 -0.04 1.87 1.93 2x5fB1 LYS 325 HB3 0.00 0.02 0.04 -0.04 1.79 1.81 2x5fB1 LYS 325 HG2 0.01 0.11 0.09 -0.04 1.46 1.63 2x5fB1 LYS 325 HG3 0.00 0.02 0.04 -0.04 1.46 1.48 2x5fB1 LYS 325 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.61 2x5fB1 LYS 325 HD3 0.01 -0.02 -0.19 -0.04 1.68 1.44 2x5fB1 LYS 325 HE2 0.00 0.01 -0.02 -0.04 2.99 2.93 2x5fB1 LYS 325 HE3 0.00 0.04 0.01 -0.04 2.99 3.01 2x5fB1 GLN 326 H 0.03 0.12 -0.10 -0.55 8.47 7.97 2x5fB1 GLN 326 HA -0.00 0.10 0.44 -0.75 4.36 4.14 2x5fB1 GLN 326 HB2 0.02 0.03 0.10 -0.04 2.15 2.25 2x5fB1 GLN 326 HB3 0.04 -0.01 0.07 -0.04 2.02 2.08 2x5fB1 GLN 326 HG2 0.02 0.01 -0.22 -0.04 2.40 2.17 2x5fB1 GLN 326 HG3 0.00 0.01 0.03 -0.04 2.39 2.39 2x5fB1 GLN 326 HE21 0.02 0.03 -0.03 -0.04 6.97 6.95 2x5fB1 GLN 326 HE22 0.03 -0.00 -0.07 -0.04 7.69 7.61 2x5fB1 PHE 327 H 0.15 0.11 -0.21 -0.55 8.34 7.83 2x5fB1 PHE 327 HA -0.09 0.05 0.44 -0.75 4.62 4.27 2x5fB1 PHE 327 HB2 -0.08 -0.03 0.11 -0.04 3.15 3.11 2x5fB1 PHE 327 HB3 -0.09 0.16 0.16 -0.04 3.06 3.25 2x5fB1 PHE 327 HD2 -0.17 0.03 -0.02 -0.04 7.28 7.08 2x5fB1 PHE 327 HE2 -0.59 0.04 -0.05 -0.04 7.38 6.73 2x5fB1 PHE 327 HZ -1.79 -0.03 -0.03 -0.04 7.32 5.42 2x5fB1 ASP 328 H 0.05 0.50 -0.12 -0.55 8.40 8.29 2x5fB1 ASP 328 HA -0.22 0.03 0.42 -0.75 4.63 4.11 2x5fB1 ASP 328 HB2 -0.02 0.11 0.16 -0.04 2.71 2.92 2x5fB1 ASP 328 HB3 -0.04 -0.02 0.02 -0.04 2.70 2.61 2x5fB1 LYS 329 H -0.07 0.50 -0.22 -0.55 8.42 8.07 2x5fB1 LYS 329 HA -0.08 0.01 0.38 -0.75 4.32 3.88 2x5fB1 LYS 329 HB2 -0.05 0.13 0.20 -0.04 1.87 2.11 2x5fB1 LYS 329 HB3 -0.05 -0.05 0.03 -0.04 1.79 1.67 2x5fB1 LYS 329 HG2 -0.03 -0.04 0.04 -0.04 1.46 1.38 2x5fB1 LYS 329 HG3 -0.03 0.18 0.08 -0.04 1.46 1.64 2x5fB1 LYS 329 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.62 2x5fB1 LYS 329 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.60 2x5fB1 LYS 329 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 2x5fB1 LYS 329 HE3 -0.01 -0.01 -0.08 -0.04 2.99 2.85 2x5fB1 GLU 330 H -0.16 0.51 -0.07 -0.55 8.60 8.33 2x5fB1 GLU 330 HA -0.14 -0.01 0.51 -0.75 4.29 3.90 2x5fB1 GLU 330 HB2 -0.24 0.11 0.22 -0.04 2.09 2.13 2x5fB1 GLU 330 HB3 -0.19 -0.03 0.03 -0.04 1.99 1.77 2x5fB1 GLU 330 HG2 -0.07 -0.04 0.04 -0.04 2.34 2.23 2x5fB1 GLU 330 HG3 -0.07 0.05 0.08 -0.04 2.34 2.36 2x5fB1 ILE 331 H -0.46 0.64 -0.05 -0.55 8.25 7.84 2x5fB1 ILE 331 HA -0.34 0.02 0.49 -0.75 4.18 3.60 2x5fB1 ILE 331 HB -0.36 0.10 0.19 -0.04 1.89 1.78 2x5fB1 ILE 331 HG12 -1.35 0.13 0.09 -0.04 1.49 0.31 2x5fB1 ILE 331 HG13 -1.02 -0.04 0.01 -0.04 1.21 0.11 2x5fB1 ILE 331 HG23 0.04 0.00 -0.02 -0.04 0.93 0.91 2x5fB1 ILE 331 HD13 -0.18 0.04 0.04 -0.04 0.88 0.74 2x5fB1 GLU 332 H -0.16 0.62 -0.04 -0.55 8.60 8.47 2x5fB1 GLU 332 HA -0.03 0.01 0.44 -0.75 4.29 3.95 2x5fB1 GLU 332 HB2 -0.07 0.07 0.21 -0.04 2.09 2.25 2x5fB1 GLU 332 HB3 -0.04 -0.06 0.05 -0.04 1.99 1.90 2x5fB1 GLU 332 HG2 -0.03 -0.04 0.06 -0.04 2.34 2.29 2x5fB1 GLU 332 HG3 -0.07 0.09 0.11 -0.04 2.34 2.43 2x5fB1 GLN 333 H -0.11 0.65 -0.14 -0.55 8.47 8.32 2x5fB1 GLN 333 HA -0.05 -0.02 0.44 -0.75 4.36 3.98 2x5fB1 GLN 333 HB2 -0.12 0.15 0.26 -0.04 2.15 2.40 2x5fB1 GLN 333 HB3 -0.08 -0.07 0.03 -0.04 2.02 1.86 2x5fB1 GLN 333 HG2 -0.05 -0.07 0.06 -0.04 2.40 2.30 2x5fB1 GLN 333 HG3 -0.06 0.15 0.10 -0.04 2.39 2.54 2x5fB1 GLN 333 HE21 -0.04 -0.03 -0.01 -0.04 6.97 6.85 2x5fB1 GLN 333 HE22 -0.03 -0.02 -0.00 -0.04 7.69 7.60 2x5fB1 ASN 334 H -0.21 0.63 -0.06 -0.55 8.53 8.35 2x5fB1 ASN 334 HA -0.15 -0.04 0.45 -0.75 4.76 4.26 2x5fB1 ASN 334 HB2 -0.69 0.16 0.23 -0.04 2.88 2.54 2x5fB1 ASN 334 HB3 -1.07 -0.06 0.04 -0.04 2.79 1.67 2x5fB1 ASN 334 HD21 -0.41 -0.04 -0.00 -0.04 7.03 6.53 2x5fB1 ASN 334 HD22 -1.35 0.01 -0.01 -0.04 7.74 6.34 2x5fB1 ILE 335 H -0.00 0.70 -0.07 -0.55 8.25 8.33 2x5fB1 ILE 335 HA 0.27 -0.01 0.52 -0.75 4.18 4.20 2x5fB1 ILE 335 HB 0.07 0.09 0.16 -0.04 1.89 2.18 2x5fB1 ILE 335 HG12 0.29 -0.09 0.02 -0.04 1.49 1.67 2x5fB1 ILE 335 HG13 0.20 0.24 0.10 -0.04 1.21 1.71 2x5fB1 ILE 335 HG23 0.18 -0.01 -0.01 -0.04 0.93 1.04 2x5fB1 ILE 335 HD13 0.06 0.01 -0.04 -0.04 0.88 0.87 2x5fB1 GLN 336 H 0.02 0.65 -0.10 -0.55 8.47 8.50 2x5fB1 GLN 336 HA 0.04 -0.01 0.48 -0.75 4.36 4.11 2x5fB1 GLN 336 HB2 0.01 0.06 0.16 -0.04 2.15 2.34 2x5fB1 GLN 336 HB3 -0.01 0.17 0.23 -0.04 2.02 2.37 2x5fB1 GLN 336 HG2 -0.00 -0.02 0.02 -0.04 2.40 2.35 2x5fB1 GLN 336 HG3 -0.00 -0.04 -0.14 -0.04 2.39 2.17 2x5fB1 GLN 336 HE21 0.01 0.01 0.02 -0.04 6.97 6.97 2x5fB1 GLN 336 HE22 0.00 -0.02 0.01 -0.04 7.69 7.64 2x5fB1 THR 337 H 0.01 0.55 -0.15 -0.55 8.28 8.14 2x5fB1 THR 337 HA 0.00 -0.03 0.53 -0.75 4.39 4.14 2x5fB1 THR 337 HB 0.02 0.25 0.22 -0.04 4.32 4.76 2x5fB1 THR 337 HG23 0.03 -0.03 -0.07 -0.04 1.22 1.10 2x5fB1 LEU 338 H 0.09 0.48 -0.11 -0.55 8.37 8.28 2x5fB1 LEU 338 HA 0.11 0.01 0.45 -0.75 4.35 4.17 2x5fB1 LEU 338 HB2 0.23 0.17 0.20 -0.04 1.64 2.20 2x5fB1 LEU 338 HB3 0.28 -0.01 0.01 -0.04 1.64 1.88 2x5fB1 LEU 338 HG 0.25 0.18 0.12 -0.04 1.64 2.14 2x5fB1 LEU 338 HD13 0.39 -0.01 -0.00 -0.04 0.93 1.26 2x5fB1 LEU 338 HD23 0.09 -0.02 0.04 -0.04 0.89 0.97 2x5fB1 LYS 339 H -0.08 0.66 -0.06 -0.55 8.42 8.38 2x5fB1 LYS 339 HA -0.95 -0.00 0.46 -0.75 4.32 3.08 2x5fB1 LYS 339 HB2 0.06 0.06 0.08 -0.04 1.87 2.03 2x5fB1 LYS 339 HB3 -0.01 0.09 0.17 -0.04 1.79 2.00 2x5fB1 LYS 339 HG2 0.04 -0.04 -0.16 -0.04 1.46 1.26 2x5fB1 LYS 339 HG3 0.08 -0.04 0.09 -0.04 1.46 1.55 2x5fB1 LYS 339 HD2 0.19 0.07 0.05 -0.04 1.69 1.96 2x5fB1 LYS 339 HD3 0.08 -0.03 0.02 -0.04 1.68 1.71 2x5fB1 LYS 339 HE2 0.13 0.05 0.08 -0.04 2.99 3.21 2x5fB1 LYS 339 HE3 0.11 0.02 0.03 -0.04 2.99 3.10 2x5fB1 GLU 340 H -0.04 0.62 -0.11 -0.55 8.60 8.52 2x5fB1 GLU 340 HA -0.03 0.02 0.57 -0.75 4.29 4.10 2x5fB1 GLU 340 HB2 -0.01 0.12 0.21 -0.04 2.09 2.36 2x5fB1 GLU 340 HB3 -0.02 -0.09 0.08 -0.04 1.99 1.92 2x5fB1 GLU 340 HG2 -0.01 -0.05 0.06 -0.04 2.34 2.30 2x5fB1 GLU 340 HG3 -0.01 0.18 0.11 -0.04 2.34 2.59 2x5fB1 ARG 341 H -0.03 0.60 -0.10 -0.55 8.46 8.38 2x5fB1 ARG 341 HA -0.02 -0.04 0.56 -0.75 4.34 4.08 2x5fB1 ARG 341 HB2 0.12 0.14 0.17 -0.04 1.90 2.28 2x5fB1 ARG 341 HB3 0.13 -0.02 0.03 -0.04 1.80 1.90 2x5fB1 ARG 341 HG2 0.05 -0.16 0.07 -0.04 1.67 1.60 2x5fB1 ARG 341 HG3 0.03 0.10 0.13 -0.04 1.67 1.89 2x5fB1 ARG 341 HD2 0.11 -0.04 -0.05 -0.04 3.22 3.19 2x5fB1 ARG 341 HD3 0.12 0.40 0.09 -0.04 3.22 3.78 2x5fB1 TYR 342 H -0.19 0.76 -0.07 -0.55 8.29 8.24 2x5fB1 TYR 342 HA -0.84 -0.04 0.43 -0.75 4.56 3.36 2x5fB1 TYR 342 HB2 -0.56 -0.01 -0.01 -0.04 3.06 2.43 2x5fB1 TYR 342 HB3 -0.60 0.14 0.17 -0.04 2.98 2.66 2x5fB1 TYR 342 HD2 0.04 0.07 -0.07 -0.04 7.15 7.15 2x5fB1 TYR 342 HE2 -0.23 0.10 -0.15 -0.04 6.85 6.53 2x5fB1 GLU 343 H -0.13 0.51 -0.27 -0.55 8.60 8.16 2x5fB1 GLU 343 HA -0.46 0.01 0.38 -0.75 4.29 3.46 2x5fB1 GLU 343 HB2 -0.07 0.12 0.23 -0.04 2.09 2.32 2x5fB1 GLU 343 HB3 -0.08 -0.07 0.04 -0.04 1.99 1.84 2x5fB1 GLU 343 HG2 -0.00 -0.06 0.06 -0.04 2.34 2.29 2x5fB1 GLU 343 HG3 0.10 0.12 0.09 -0.04 2.34 2.62 2x5fB1 VAL 344 H -0.13 0.50 -0.13 -0.55 8.24 7.93 2x5fB1 VAL 344 HA -0.06 0.01 0.46 -0.75 4.13 3.79 2x5fB1 VAL 344 HB -0.04 0.11 0.21 -0.04 2.12 2.36 2x5fB1 VAL 344 HG13 0.01 0.01 -0.02 -0.04 0.97 0.93 2x5fB1 VAL 344 HG23 -0.02 0.04 0.07 -0.04 0.95 1.00 2x5fB1 THR 345 H -0.18 0.61 -0.15 -0.55 8.28 8.01 2x5fB1 THR 345 HA -0.23 -0.04 0.33 -0.75 4.39 3.70 2x5fB1 THR 345 HB -0.22 0.16 0.15 -0.04 4.32 4.37 2x5fB1 THR 345 HG23 -0.27 -0.03 -0.10 -0.04 1.22 0.79 2x5fB1 LYS 346 H -0.25 0.64 -0.16 -0.55 8.42 8.10 2x5fB1 LYS 346 HA 0.27 -0.01 0.42 -0.75 4.32 4.25 2x5fB1 LYS 346 HB2 -0.61 0.04 0.10 -0.04 1.87 1.35 2x5fB1 LYS 346 HB3 -0.32 0.16 0.14 -0.04 1.79 1.72 2x5fB1 LYS 346 HG2 -0.07 -0.01 -0.17 -0.04 1.46 1.18 2x5fB1 LYS 346 HG3 -0.05 -0.05 0.04 -0.04 1.46 1.36 2x5fB1 LYS 346 HD2 -0.16 -0.06 0.01 -0.04 1.69 1.44 2x5fB1 LYS 346 HD3 -0.31 0.02 0.02 -0.04 1.68 1.37 2x5fB1 LYS 346 HE2 -0.32 0.07 0.03 -0.04 2.99 2.73 2x5fB1 LYS 346 HE3 -0.12 -0.02 -0.01 -0.04 2.99 2.80 2x5fB1 GLU 347 H -0.07 0.41 -0.26 -0.55 8.60 8.13 2x5fB1 GLU 347 HA 0.04 0.02 0.36 -0.75 4.29 3.96 2x5fB1 GLU 347 HB2 -0.02 0.10 0.19 -0.04 2.09 2.32 2x5fB1 GLU 347 HB3 0.01 -0.07 0.02 -0.04 1.99 1.92 2x5fB1 GLU 347 HG2 -0.06 0.21 0.08 -0.04 2.34 2.53 2x5fB1 GLU 347 HG3 -0.02 -0.06 0.02 -0.04 2.34 2.24 2x5fB1 VAL 348 H -0.05 0.46 -0.19 -0.55 8.24 7.91 2x5fB1 VAL 348 HA 0.12 0.03 0.46 -0.75 4.13 3.98 2x5fB1 VAL 348 HB -0.22 0.07 0.10 -0.04 2.12 2.03 2x5fB1 VAL 348 HG13 0.06 -0.01 -0.14 -0.04 0.97 0.83 2x5fB1 VAL 348 HG23 0.05 0.01 -0.02 -0.04 0.95 0.94 2x5fB1 VAL 349 H -0.22 0.72 0.05 -0.55 8.24 8.23 2x5fB1 VAL 349 HA 0.03 0.01 0.22 -0.75 4.13 3.63 2x5fB1 VAL 349 HB -0.36 -0.07 0.01 -0.04 2.12 1.66 2x5fB1 VAL 349 HG13 -1.14 0.03 0.01 -0.04 0.97 -0.17 2x5fB1 VAL 349 HG23 -0.32 0.06 -0.03 -0.04 0.95 0.62 2x5fB1 TYR 350 H 0.18 0.32 -0.40 -0.55 8.29 7.83 2x5fB1 TYR 350 HA 0.20 0.16 0.72 -0.75 4.56 4.89 2x5fB1 TYR 350 HB2 0.07 0.16 0.05 -0.04 3.06 3.31 2x5fB1 TYR 350 HB3 0.10 -0.08 0.14 -0.04 2.98 3.10 2x5fB1 TYR 350 HD2 0.10 0.18 0.07 -0.04 7.15 7.45 2x5fB1 TYR 350 HE2 0.08 0.01 -0.01 -0.04 6.85 6.89 2x5fB1 ALA 351 H 0.26 0.41 -0.38 -0.55 8.40 8.14 2x5fB1 ALA 351 HA 0.10 0.02 0.52 -0.75 4.34 4.22 2x5fB1 ALA 351 HB3 0.09 0.03 0.14 -0.04 1.41 1.62 2x5fB1 ASP 352 H 0.02 0.14 0.21 -0.55 8.40 8.22 2x5fB1 ASP 352 HA 0.07 0.12 0.33 -0.75 4.63 4.40 2x5fB1 ASP 352 HB2 -0.03 -0.04 0.16 -0.04 2.71 2.75 2x5fB1 ASP 352 HB3 -0.03 0.02 0.03 -0.04 2.70 2.67 2x5fB1 GLN 353 H -0.18 0.07 -0.25 -0.55 8.47 7.56 2x5fB1 GLN 353 HA -0.13 0.06 0.33 -0.75 4.36 3.86 2x5fB1 GLN 353 HB2 -0.33 0.04 0.07 -0.04 2.15 1.88 2x5fB1 GLN 353 HB3 -0.23 -0.03 0.08 -0.04 2.02 1.80 2x5fB1 GLN 353 HG2 -0.53 -0.09 -0.06 -0.04 2.40 1.69 2x5fB1 GLN 353 HG3 -1.80 0.09 -0.21 -0.04 2.39 0.43 2x5fB1 GLN 353 HE21 -0.12 -0.00 -0.02 -0.04 6.97 6.78 2x5fB1 GLN 353 HE22 -0.35 0.02 -0.05 -0.04 7.69 7.28 2x5fB1 TYR 354 H -0.20 0.53 -0.42 -0.55 8.29 7.65 2x5fB1 TYR 354 HA -0.07 0.15 0.87 -0.75 4.56 4.76 2x5fB1 TYR 354 HB2 -0.48 0.23 0.00 -0.04 3.06 2.78 2x5fB1 TYR 354 HB3 -1.89 -0.08 0.14 -0.04 2.98 1.11 2x5fB1 TYR 354 HD2 -0.36 0.12 -0.03 -0.04 7.15 6.84 2x5fB1 TYR 354 HE2 -0.03 0.01 -0.03 -0.04 6.85 6.76 2x5fB1 HIS 355 H 0.04 0.49 -0.12 -0.55 8.41 8.27 2x5fB1 HIS 355 HA -0.05 0.16 0.41 -0.75 4.63 4.40 2x5fB1 HIS 355 HB2 -0.01 0.06 0.18 -0.04 3.26 3.45 2x5fB1 HIS 355 HB3 -0.03 -0.03 0.10 -0.04 3.20 3.19 2x5fB1 HIS 355 HD2 -0.01 -0.00 -0.10 -0.04 6.97 6.81 2x5fB1 HIS 355 HE1 0.08 -0.04 0.03 -0.04 7.75 7.78 2x5fB1 SER 356 H -0.01 0.11 -0.22 -0.55 8.46 7.79 2x5fB1 SER 356 HA -0.02 0.10 0.58 -0.75 4.49 4.39 2x5fB1 HIS 357 H -0.14 0.34 -0.46 -0.55 8.41 7.61 2x5fB1 HIS 357 HA 0.01 0.15 0.57 -0.75 4.63 4.60 2x5fB1 HIS 357 HB2 -0.98 0.12 0.15 -0.04 3.26 2.51 2x5fB1 HIS 357 HB3 -0.14 -0.06 0.01 -0.04 3.20 2.97 2x5fB1 HIS 357 HD2 0.03 0.06 0.07 -0.04 6.97 7.09 2x5fB1 HIS 357 HE1 -0.04 0.06 0.06 -0.04 7.75 7.78 2x5fB1 TRP 358 H -0.34 0.51 0.13 -0.55 7.97 7.72 2x5fB1 TRP 358 HA -0.54 0.12 0.65 -0.75 4.62 4.10 2x5fB1 TRP 358 HB2 -0.17 -0.10 -0.13 -0.04 3.23 2.79 2x5fB1 TRP 358 HB3 -0.09 0.05 -0.22 -0.04 3.23 2.93 2x5fB1 TRP 358 HD1 -0.14 -0.13 -0.48 -0.04 7.22 6.43 2x5fB1 TRP 358 HE1 -0.15 0.47 0.10 -0.04 10.20 10.57 2x5fB1 TRP 358 HE3 -0.02 0.06 -0.26 -0.04 7.59 7.34 2x5fB1 TRP 358 HZ2 -0.46 0.03 -0.07 -0.04 7.44 6.90 2x5fB1 TRP 358 HZ3 -0.22 -0.05 -0.16 -0.04 7.13 6.66 2x5fB1 TRP 358 HH2 -0.79 0.05 -0.10 -0.04 7.19 6.30 2x5fB1 GLN 359 H -0.11 0.54 0.22 -0.55 8.47 8.57 2x5fB1 GLN 359 HA 0.05 0.16 0.76 -0.75 4.36 4.57 2x5fB1 GLN 359 HB2 0.07 0.06 -0.01 -0.04 2.15 2.23 2x5fB1 GLN 359 HB3 -0.13 -0.08 0.15 -0.04 2.02 1.92 2x5fB1 GLN 359 HG2 -0.13 0.05 -0.27 -0.04 2.40 2.01 2x5fB1 GLN 359 HG3 -0.00 0.03 0.03 -0.04 2.39 2.41 2x5fB1 GLN 359 HE21 -0.03 0.52 0.12 -0.04 6.97 7.54 2x5fB1 GLN 359 HE22 -0.17 -0.10 -0.36 -0.04 7.69 7.02 2x5fB1 ALA 360 H 0.08 0.20 0.05 -0.55 8.40 8.19 2x5fB1 ALA 360 HA -0.13 0.02 0.76 -0.75 4.34 4.24 2x5fB1 ALA 360 HB3 -0.15 0.03 0.03 -0.04 1.41 1.28 2x5fB1 TYR 361 H 0.02 0.48 0.34 -0.55 8.29 8.58 2x5fB1 TYR 361 HA -0.10 0.20 0.90 -0.75 4.56 4.81 2x5fB1 TYR 361 HB2 -0.35 -0.03 0.14 -0.04 3.06 2.77 2x5fB1 TYR 361 HB3 -1.16 -0.03 0.05 -0.04 2.98 1.80 2x5fB1 TYR 361 HD2 -0.47 0.01 -0.21 -0.04 7.15 6.44 2x5fB1 TYR 361 HE2 0.03 -0.01 -0.22 -0.04 6.85 6.61 2x5fB1 ASP 362 H 0.30 0.42 0.28 -0.55 8.40 8.86 2x5fB1 ASP 362 HA 0.42 0.06 0.35 -0.75 4.63 4.70 2x5fB1 ASP 362 HB2 0.39 -0.12 0.17 -0.04 2.71 3.10 2x5fB1 ASP 362 HB3 0.43 0.00 -0.00 -0.04 2.70 3.09 2x5fB1 PHE 363 H 0.25 0.24 0.26 -0.55 8.34 8.54 2x5fB1 PHE 363 HA 0.41 0.05 0.55 -0.75 4.62 4.87 2x5fB1 PHE 363 HB2 0.37 0.05 0.25 -0.04 3.15 3.78 2x5fB1 PHE 363 HB3 0.29 0.20 0.04 -0.04 3.06 3.54 2x5fB1 PHE 363 HD2 0.37 0.13 -0.03 -0.04 7.28 7.72 2x5fB1 PHE 363 HE2 -0.06 0.02 -0.06 -0.04 7.38 7.24 2x5fB1 PHE 363 HZ -0.09 -0.00 -0.27 -0.04 7.32 6.92 2x5fB1 ASN 364 H 0.25 0.65 0.45 -0.55 8.53 9.34 2x5fB1 ASN 364 HA -0.27 0.15 0.52 -0.75 4.76 4.40 2x5fB1 ASN 364 HB2 -0.13 -0.11 0.17 -0.04 2.88 2.78 2x5fB1 ASN 364 HB3 -0.00 0.13 -0.08 -0.04 2.79 2.80 2x5fB1 ASN 364 HD21 -0.73 0.27 0.04 -0.04 7.03 6.57 2x5fB1 ASN 364 HD22 -0.13 0.00 -0.08 -0.04 7.74 7.49 2x5fB1 SER 365 H 0.21 0.42 0.36 -0.55 8.46 8.90 2x5fB1 SER 365 HA -0.92 0.16 0.77 -0.75 4.49 3.74 2x5fB1 SER 365 HB2 -0.19 0.12 0.11 -0.04 3.95 3.95 2x5fB1 SER 365 HB3 -0.11 -0.00 -0.16 -0.04 3.93 3.62 2x5fB1 GLY 366 H -0.31 0.54 0.30 -0.55 8.43 8.41 2x5fB1 GLY 366 HA2 -0.08 0.05 0.36 -0.51 4.01 3.84 2x5fB1 GLY 366 HA3 -0.18 -0.09 0.32 -0.51 4.01 3.56 2x5fB1 TYR 367 H -0.45 0.03 0.22 -0.55 8.29 7.54 2x5fB1 TYR 367 HA -0.58 0.20 0.68 -0.75 4.56 4.11 2x5fB1 TYR 367 HB2 -1.50 -0.03 0.08 -0.04 3.06 1.57 2x5fB1 TYR 367 HB3 -1.49 -0.06 -0.06 -0.04 2.98 1.33 2x5fB1 TYR 367 HD2 -0.25 0.03 -0.24 -0.04 7.15 6.65 2x5fB1 TYR 367 HE2 0.04 0.05 -0.05 -0.04 6.85 6.85 2x5fB1 PHE 368 H -0.20 0.14 0.17 -0.55 8.34 7.90 2x5fB1 PHE 368 HA -0.29 0.19 0.99 -0.75 4.62 4.74 2x5fB1 PHE 368 HB2 -0.09 -0.03 -0.20 -0.04 3.15 2.78 2x5fB1 PHE 368 HB3 -0.08 0.14 -0.00 -0.04 3.06 3.08 2x5fB1 PHE 368 HD2 -0.20 0.03 -0.10 -0.04 7.28 6.97 2x5fB1 PHE 368 HE2 -0.07 0.01 -0.06 -0.04 7.38 7.21 2x5fB1 PHE 368 HZ 0.11 0.02 -0.06 -0.04 7.32 7.35 2x5fB1 MET 369 H 0.13 0.51 0.41 -0.55 8.47 8.97 2x5fB1 MET 369 HA 0.10 0.26 0.28 -0.75 4.52 4.41 2x5fB1 MET 369 HB2 -0.67 0.09 0.16 -0.04 2.15 1.69 2x5fB1 MET 369 HB3 -0.39 0.06 0.10 -0.04 2.03 1.77 2x5fB1 MET 369 HG2 -0.71 0.01 -0.07 -0.04 2.63 1.82 2x5fB1 MET 369 HG3 0.07 -0.04 0.05 -0.04 2.56 2.59 2x5fB1 MET 369 HE3 -0.63 0.06 -0.09 -0.04 2.10 1.40 2x5fB1 ALA 370 H -0.02 0.31 0.25 -0.55 8.40 8.39 2x5fB1 ALA 370 HA -0.05 0.30 1.20 -0.75 4.34 5.03 2x5fB1 ALA 370 HB3 -0.08 -0.02 -0.08 -0.04 1.41 1.20 2x5fB1 ILE 371 H -0.04 0.67 0.40 -0.55 8.25 8.72 2x5fB1 ILE 371 HA -0.10 0.15 0.95 -0.75 4.18 4.43 2x5fB1 ILE 371 HB -0.28 0.06 -0.17 -0.04 1.89 1.46 2x5fB1 ILE 371 HG12 -0.27 -0.00 -0.01 -0.04 1.49 1.16 2x5fB1 ILE 371 HG13 -0.15 -0.11 0.00 -0.04 1.21 0.91 2x5fB1 ILE 371 HG23 -0.54 -0.01 -0.23 -0.04 0.93 0.11 2x5fB1 ILE 371 HD13 -0.60 0.02 -0.15 -0.04 0.88 0.12 2x5fB1 LYS 372 H -0.19 0.81 0.25 -0.55 8.42 8.74 2x5fB1 LYS 372 HA 0.08 0.09 0.76 -0.75 4.32 4.50 2x5fB1 LYS 372 HB2 -0.14 -0.07 0.05 -0.04 1.87 1.67 2x5fB1 LYS 372 HB3 -0.18 0.03 0.20 -0.04 1.79 1.79 2x5fB1 LYS 372 HG2 0.02 0.15 -0.20 -0.04 1.46 1.39 2x5fB1 LYS 372 HG3 0.11 -0.12 -0.06 -0.04 1.46 1.35 2x5fB1 LYS 372 HD2 0.04 -0.03 -0.04 -0.04 1.69 1.63 2x5fB1 LYS 372 HD3 0.05 0.03 -0.05 -0.04 1.68 1.68 2x5fB1 LYS 372 HE2 0.10 0.05 -0.04 -0.04 2.99 3.06 2x5fB1 LYS 372 HE3 0.12 -0.09 -0.04 -0.04 2.99 2.94 2x5fB1 VAL 373 H 0.02 0.51 0.29 -0.55 8.24 8.51 2x5fB1 VAL 373 HA 0.05 0.13 0.68 -0.75 4.13 4.24 2x5fB1 VAL 373 HB 0.10 0.11 0.02 -0.04 2.12 2.31 2x5fB1 VAL 373 HG13 0.03 -0.02 -0.06 -0.04 0.97 0.88 2x5fB1 VAL 373 HG23 0.04 0.07 0.01 -0.04 0.95 1.02 2x5fB1 HIS 374 H 0.03 0.58 0.25 -0.55 8.41 8.72 2x5fB1 HIS 374 HA 0.04 -0.01 0.59 -0.75 4.63 4.50 2x5fB1 HIS 374 HB2 0.01 0.21 -0.00 -0.04 3.26 3.44 2x5fB1 HIS 374 HB3 0.00 -0.05 -0.02 -0.04 3.20 3.09 2x5fB1 HIS 374 HD2 -0.04 0.05 -0.56 -0.04 6.97 6.37 2x5fB1 HIS 374 HE1 -0.01 -0.06 -0.10 -0.04 7.75 7.54 2x5fB1 ASP 375 H 0.13 0.09 0.17 -0.55 8.40 8.23 2x5fB1 ASP 375 HA 0.05 -0.05 0.33 -0.75 4.63 4.20 2x5fB1 ASP 375 HB2 0.05 0.18 -0.38 -0.04 2.71 2.51 2x5fB1 ASP 375 HB3 0.03 0.01 0.15 -0.04 2.70 2.84 2x5fB1 VAL 376 H 0.07 0.24 -0.53 -0.55 8.24 7.47 2x5fB1 VAL 376 HA 0.04 0.10 0.78 -0.75 4.13 4.29 2x5fB1 VAL 376 HB 0.04 -0.12 0.00 -0.04 2.12 2.01 2x5fB1 VAL 376 HG13 0.05 0.04 -0.12 -0.04 0.97 0.90 2x5fB1 VAL 376 HG23 0.08 0.06 -0.21 -0.04 0.95 0.83 2x5fB1 ASP 377 H 0.03 0.12 0.14 -0.55 8.40 8.14 2x5fB1 ASP 377 HA 0.03 0.28 0.64 -0.75 4.63 4.82 2x5fB1 ASP 377 HB2 0.02 0.10 0.16 -0.04 2.71 2.95 2x5fB1 ASP 377 HB3 0.02 -0.22 0.19 -0.04 2.70 2.65 2x5fB1 PRO 378 HA 0.01 0.11 0.37 -0.51 4.44 4.42 2x5fB1 PRO 378 HB2 0.00 0.02 -0.07 -0.04 2.28 2.19 2x5fB1 PRO 378 HB3 0.00 0.03 -0.14 -0.04 2.02 1.88 2x5fB1 PRO 378 HG2 0.02 -0.08 -0.53 -0.04 2.03 1.40 2x5fB1 PRO 378 HG3 0.03 0.20 -0.23 -0.04 2.03 1.98 2x5fB1 PRO 378 HD2 0.02 0.08 0.21 -0.04 3.68 3.95 2x5fB1 PRO 378 HD3 0.03 0.42 0.37 -0.04 3.65 4.43 2x5fB1 GLU 379 H 0.01 0.13 -0.27 -0.55 8.60 7.92 2x5fB1 GLU 379 HA 0.00 0.11 0.56 -0.75 4.29 4.21 2x5fB1 GLU 379 HB2 0.00 0.05 0.06 -0.04 2.09 2.16 2x5fB1 GLU 379 HB3 0.01 -0.03 0.06 -0.04 1.99 2.00 2x5fB1 GLU 379 HG2 0.00 0.03 -0.02 -0.04 2.34 2.32 2x5fB1 GLU 379 HG3 0.01 0.01 -0.15 -0.04 2.34 2.16 2x5fB1 ALA 380 H 0.02 0.08 -0.08 -0.55 8.40 7.88 2x5fB1 ALA 380 HA 0.02 0.05 0.47 -0.75 4.34 4.13 2x5fB1 ALA 380 HB3 0.01 0.04 0.10 -0.04 1.41 1.52 2x5fB1 LEU 381 H 0.03 0.46 -0.30 -0.55 8.37 8.02 2x5fB1 LEU 381 HA 0.09 0.11 0.39 -0.75 4.35 4.18 2x5fB1 LEU 381 HB2 0.04 0.07 -0.06 -0.04 1.64 1.65 2x5fB1 LEU 381 HB3 0.02 0.02 0.02 -0.04 1.64 1.67 2x5fB1 LEU 381 HG -0.01 -0.05 -0.31 -0.04 1.64 1.23 2x5fB1 LEU 381 HD13 0.04 0.02 -0.12 -0.04 0.93 0.83 2x5fB1 LEU 381 HD23 0.02 0.00 -0.11 -0.04 0.89 0.76 2x5fB1 ARG 382 H 0.02 0.36 -0.27 -0.55 8.46 8.02 2x5fB1 ARG 382 HA -0.02 0.02 0.36 -0.75 4.34 3.95 2x5fB1 ARG 382 HB2 -0.01 0.11 0.13 -0.04 1.90 2.08 2x5fB1 ARG 382 HB3 0.00 0.06 0.20 -0.04 1.80 2.02 2x5fB1 ARG 382 HG2 -0.01 -0.04 -0.11 -0.04 1.67 1.46 2x5fB1 ARG 382 HG3 -0.03 0.02 0.02 -0.04 1.67 1.64 2x5fB1 ARG 382 HD2 -0.02 0.07 0.12 -0.04 3.22 3.35 2x5fB1 ARG 382 HD3 -0.02 -0.19 0.06 -0.04 3.22 3.03 2x5fB1 LYS 383 H 0.04 0.47 -0.05 -0.55 8.42 8.32 2x5fB1 LYS 383 HA 0.03 0.03 0.44 -0.75 4.32 4.07 2x5fB1 LYS 383 HB2 0.05 0.07 0.11 -0.04 1.87 2.06 2x5fB1 LYS 383 HB3 0.04 -0.01 0.04 -0.04 1.79 1.81 2x5fB1 LYS 383 HG2 0.01 -0.03 0.04 -0.04 1.46 1.45 2x5fB1 LYS 383 HG3 0.02 0.14 0.11 -0.04 1.46 1.69 2x5fB1 LYS 383 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 2x5fB1 LYS 383 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 2x5fB1 LYS 383 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 2x5fB1 LYS 383 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 2x5fB1 HIS 384 H 0.16 0.44 -0.21 -0.55 8.41 8.25 2x5fB1 HIS 384 HA 0.06 0.01 0.55 -0.75 4.63 4.50 2x5fB1 HIS 384 HB2 0.05 0.08 0.14 -0.04 3.26 3.50 2x5fB1 HIS 384 HB3 0.06 0.14 0.11 -0.04 3.20 3.47 2x5fB1 HIS 384 HD2 0.14 0.08 0.02 -0.04 6.97 7.17 2x5fB1 HIS 384 HE1 0.05 -0.01 -0.01 -0.04 7.75 7.74 2x5fB1 LEU 385 H 0.07 0.48 -0.22 -0.55 8.37 8.15 2x5fB1 LEU 385 HA 0.08 -0.02 0.47 -0.75 4.35 4.12 2x5fB1 LEU 385 HB2 -0.03 0.15 0.21 -0.04 1.64 1.92 2x5fB1 LEU 385 HB3 -0.06 -0.01 -0.01 -0.04 1.64 1.51 2x5fB1 LEU 385 HG -0.06 0.11 0.05 -0.04 1.64 1.69 2x5fB1 LEU 385 HD13 -0.12 -0.04 -0.14 -0.04 0.93 0.60 2x5fB1 LEU 385 HD23 -0.35 -0.02 -0.10 -0.04 0.89 0.37 2x5fB1 ILE 386 H 0.02 0.43 -0.08 -0.55 8.25 8.07 2x5fB1 ILE 386 HA 0.00 0.00 0.50 -0.75 4.18 3.93 2x5fB1 ILE 386 HB 0.01 0.09 0.19 -0.04 1.89 2.14 2x5fB1 ILE 386 HG12 -0.01 -0.06 -0.02 -0.04 1.49 1.35 2x5fB1 ILE 386 HG13 -0.01 0.18 0.14 -0.04 1.21 1.48 2x5fB1 ILE 386 HG23 -0.00 -0.02 -0.14 -0.04 0.93 0.72 2x5fB1 ILE 386 HD13 -0.01 -0.04 -0.01 -0.04 0.88 0.79 2x5fB1 ASP 387 H 0.02 0.47 -0.12 -0.55 8.40 8.21 2x5fB1 ASP 387 HA -0.00 0.03 0.32 -0.75 4.63 4.22 2x5fB1 ASP 387 HB2 0.04 0.05 0.13 -0.04 2.71 2.89 2x5fB1 ASP 387 HB3 0.05 0.02 0.14 -0.04 2.70 2.87 2x5fB1 LYS 388 H -0.09 0.45 -0.05 -0.55 8.42 8.18 2x5fB1 LYS 388 HA -0.16 0.17 0.85 -0.75 4.32 4.43 2x5fB1 LYS 388 HB2 -0.23 -0.06 0.02 -0.04 1.87 1.56 2x5fB1 LYS 388 HB3 -0.55 0.09 0.12 -0.04 1.79 1.40 2x5fB1 LYS 388 HG2 -1.03 -0.00 -0.16 -0.04 1.46 0.22 2x5fB1 LYS 388 HG3 -0.33 -0.01 0.04 -0.04 1.46 1.11 2x5fB1 LYS 388 HD2 -0.06 -0.03 -0.01 -0.04 1.69 1.55 2x5fB1 LYS 388 HD3 -0.08 0.01 -0.03 -0.04 1.68 1.54 2x5fB1 LYS 388 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.89 2x5fB1 LYS 388 HE3 -0.20 0.01 -0.05 -0.04 2.99 2.71 2x5fB1 TYR 389 H 0.06 0.23 0.08 -0.55 8.29 8.11 2x5fB1 TYR 389 HA -0.04 0.15 0.60 -0.75 4.56 4.51 2x5fB1 TYR 389 HB2 -0.11 0.08 0.13 -0.04 3.06 3.12 2x5fB1 TYR 389 HB3 -0.08 -0.05 0.07 -0.04 2.98 2.88 2x5fB1 TYR 389 HD2 -0.18 0.02 0.01 -0.04 7.15 6.96 2x5fB1 TYR 389 HE2 -0.20 -0.02 -0.06 -0.04 6.85 6.54 2x5fB1 SER 390 H 0.02 0.17 -0.26 -0.55 8.46 7.84 2x5fB1 SER 390 HA 0.01 0.08 0.29 -0.75 4.49 4.12 2x5fB1 SER 390 HB2 0.01 0.01 -0.30 -0.04 3.95 3.62 2x5fB1 SER 390 HB3 0.04 0.05 0.23 -0.04 3.93 4.20 2x5fB1 ILE 391 H 0.02 0.54 -0.13 -0.55 8.25 8.14 2x5fB1 ILE 391 HA -0.02 0.14 0.84 -0.75 4.18 4.39 2x5fB1 ILE 391 HB -0.06 -0.02 -0.09 -0.04 1.89 1.69 2x5fB1 ILE 391 HG12 -0.02 -0.04 -0.07 -0.04 1.49 1.31 2x5fB1 ILE 391 HG13 0.05 0.25 -0.54 -0.04 1.21 0.93 2x5fB1 ILE 391 HG23 -0.14 -0.03 -0.29 -0.04 0.93 0.43 2x5fB1 ILE 391 HD13 -0.17 -0.01 -0.07 -0.04 0.88 0.58 2x5fB1 GLY 392 H -0.05 0.19 0.06 -0.55 8.43 8.09 2x5fB1 GLY 392 HA2 -0.04 0.16 0.83 -0.51 4.01 4.45 2x5fB1 GLY 392 HA3 -0.04 -0.00 0.27 -0.51 4.01 3.74 2x5fB1 VAL 393 H -0.06 0.25 0.16 -0.55 8.24 8.04 2x5fB1 VAL 393 HA -0.09 0.16 0.87 -0.75 4.13 4.32 2x5fB1 VAL 393 HB -0.13 0.08 0.10 -0.04 2.12 2.13 2x5fB1 VAL 393 HG13 -0.20 -0.01 -0.24 -0.04 0.97 0.49 2x5fB1 VAL 393 HG23 -0.09 0.00 -0.18 -0.04 0.95 0.64 2x5fB1 ILE 394 H -0.08 0.56 0.32 -0.55 8.25 8.50 2x5fB1 ILE 394 HA -0.05 0.18 0.94 -0.75 4.18 4.50 2x5fB1 ILE 394 HB -0.09 -0.05 0.15 -0.04 1.89 1.86 2x5fB1 ILE 394 HG12 -0.05 -0.01 -0.15 -0.04 1.49 1.24 2x5fB1 ILE 394 HG13 -0.07 -0.04 -0.05 -0.04 1.21 1.01 2x5fB1 ILE 394 HG23 -0.06 -0.01 -0.22 -0.04 0.93 0.59 2x5fB1 ILE 394 HD13 -0.03 0.05 -0.07 -0.04 0.88 0.79 2x5fB1 ALA 395 H -0.03 0.22 0.14 -0.55 8.40 8.18 2x5fB1 ALA 395 HA -0.03 0.22 0.95 -0.75 4.34 4.73 2x5fB1 ALA 395 HB3 -0.02 0.04 -0.00 -0.04 1.41 1.39 2x5fB1 LEU 396 H -0.02 0.60 0.21 -0.55 8.37 8.61 2x5fB1 LEU 396 HA -0.04 0.05 0.32 -0.75 4.35 3.94 2x5fB1 LEU 396 HB2 -0.01 -0.03 0.00 -0.04 1.64 1.56 2x5fB1 LEU 396 HB3 -0.02 -0.01 -0.03 -0.04 1.64 1.54 2x5fB1 LEU 396 HG -0.05 0.01 -0.19 -0.04 1.64 1.38 2x5fB1 LEU 396 HD13 -0.02 -0.00 -0.22 -0.04 0.93 0.65 2x5fB1 LEU 396 HD23 -0.07 -0.00 -0.08 -0.04 0.89 0.69 2x5fB1 ASN 397 H -0.01 0.30 0.07 -0.55 8.53 8.35 2x5fB1 ASN 397 HA -0.02 0.19 0.54 -0.75 4.76 4.71 2x5fB1 ASN 397 HB2 -0.02 -0.11 0.20 -0.04 2.88 2.91 2x5fB1 ASN 397 HB3 -0.05 0.24 -0.07 -0.04 2.79 2.88 2x5fB1 ASN 397 HD21 -0.06 -0.00 -0.09 -0.04 7.03 6.85 2x5fB1 ASN 397 HD22 -0.12 0.15 -0.14 -0.04 7.74 7.59 2x5fB1 ALA 398 H 0.00 0.19 0.16 -0.55 8.40 8.20 2x5fB1 ALA 398 HA 0.01 0.09 0.38 -0.75 4.34 4.07 2x5fB1 ALA 398 HB3 0.02 0.02 0.13 -0.04 1.41 1.53 2x5fB1 THR 399 H 0.03 -0.16 -0.28 -0.55 8.28 7.32 2x5fB1 THR 399 HA 0.05 0.35 1.06 -0.75 4.39 5.09 2x5fB1 THR 399 HB 0.08 0.06 0.07 -0.04 4.32 4.50 2x5fB1 THR 399 HG23 0.06 0.00 -0.15 -0.04 1.22 1.09 2x5fB1 ASP 400 H 0.04 -0.12 0.04 -0.55 8.40 7.82 2x5fB1 ASP 400 HA 0.09 0.38 0.86 -0.75 4.63 5.21 2x5fB1 ASP 400 HB2 0.05 -0.14 0.03 -0.04 2.71 2.61 2x5fB1 ASP 400 HB3 0.09 0.09 -0.08 -0.04 2.70 2.76 2x5fB1 ILE 401 H 0.00 0.77 0.48 -0.55 8.25 8.95 2x5fB1 ILE 401 HA -0.05 0.26 1.15 -0.75 4.18 4.79 2x5fB1 ILE 401 HB -0.10 -0.00 0.15 -0.04 1.89 1.90 2x5fB1 ILE 401 HG12 -0.02 -0.07 -0.24 -0.04 1.49 1.12 2x5fB1 ILE 401 HG13 -0.05 0.03 -0.06 -0.04 1.21 1.09 2x5fB1 ILE 401 HG23 -0.14 -0.00 -0.17 -0.04 0.93 0.58 2x5fB1 ILE 401 HD13 -0.04 0.03 -0.04 -0.04 0.88 0.79 2x5fB1 ARG 402 H -0.08 0.65 0.38 -0.55 8.46 8.86 2x5fB1 ARG 402 HA -0.07 0.30 1.15 -0.75 4.34 4.96 2x5fB1 ARG 402 HB2 -0.12 -0.06 -0.00 -0.04 1.90 1.68 2x5fB1 ARG 402 HB3 -0.13 -0.09 0.10 -0.04 1.80 1.64 2x5fB1 ARG 402 HG2 -0.07 -0.02 -0.16 -0.04 1.67 1.39 2x5fB1 ARG 402 HG3 -0.12 0.27 0.00 -0.04 1.67 1.77 2x5fB1 ARG 402 HD2 -1.17 -0.06 -0.05 -0.04 3.22 1.90 2x5fB1 ARG 402 HD3 -0.41 -0.05 -0.05 -0.04 3.22 2.67 2x5fB1 ILE 403 H -0.03 0.72 0.35 -0.55 8.25 8.75 2x5fB1 ILE 403 HA -0.08 0.14 0.93 -0.75 4.18 4.42 2x5fB1 ILE 403 HB -0.02 0.00 0.07 -0.04 1.89 1.90 2x5fB1 ILE 403 HG12 -0.61 0.04 -0.14 -0.04 1.49 0.74 2x5fB1 ILE 403 HG13 -0.25 0.07 -0.25 -0.04 1.21 0.73 2x5fB1 ILE 403 HG23 -0.22 0.00 -0.22 -0.04 0.93 0.46 2x5fB1 ILE 403 HD13 -0.23 -0.01 -0.25 -0.04 0.88 0.35 2x5fB1 ALA 404 H 0.02 0.23 0.10 -0.55 8.40 8.20 2x5fB1 ALA 404 HA -0.04 0.22 0.93 -0.75 4.34 4.69 2x5fB1 ALA 404 HB3 0.06 0.00 0.09 -0.04 1.41 1.52 2x5fB1 PHE 405 H -0.34 0.37 0.24 -0.55 8.34 8.06 2x5fB1 PHE 405 HA 0.00 0.07 0.58 -0.75 4.62 4.53 2x5fB1 PHE 405 HB2 0.04 0.03 -0.00 -0.04 3.15 3.18 2x5fB1 PHE 405 HB3 0.07 -0.00 -0.00 -0.04 3.06 3.09 2x5fB1 PHE 405 HD2 0.04 -0.02 -0.19 -0.04 7.28 7.07 2x5fB1 PHE 405 HE2 0.18 0.11 -0.32 -0.04 7.38 7.31 2x5fB1 PHE 405 HZ 0.42 0.09 -0.37 -0.04 7.32 7.42 2x5fB1 SER 406 H -0.60 0.38 -0.04 -0.55 8.46 7.65 2x5fB1 SER 406 HA -0.17 0.12 0.53 -0.75 4.49 4.21 2x5fB1 SER 406 HB2 -0.95 0.02 0.07 -0.04 3.95 3.05 2x5fB1 SER 406 HB3 -0.87 -0.01 0.19 -0.04 3.93 3.19 2x5fB1 CYS 407 H -0.13 0.32 -0.46 -0.55 8.50 7.67 2x5fB1 CYS 407 HA -0.09 0.00 0.86 -0.75 4.58 4.59 2x5fB1 CYS 407 HB2 -0.08 0.00 0.17 -0.04 2.97 3.02 2x5fB1 CYS 407 HB3 -0.15 0.00 -0.04 -0.04 2.97 2.74 2x5fB1 VAL 408 H 0.01 0.39 -0.19 -0.55 8.24 7.89 2x5fB1 VAL 408 HA 0.00 0.17 1.00 -0.75 4.13 4.55 2x5fB1 VAL 408 HB 0.08 -0.01 0.09 -0.04 2.12 2.23 2x5fB1 VAL 408 HG13 0.04 0.04 -0.20 -0.04 0.97 0.81 2x5fB1 VAL 408 HG23 -0.02 0.04 -0.11 -0.04 0.95 0.81 2x5fB1 GLU 409 H 0.02 0.14 0.07 -0.55 8.60 8.28 2x5fB1 GLU 409 HA 0.02 0.13 0.41 -0.75 4.29 4.10 2x5fB1 GLU 409 HB2 0.01 -0.01 0.10 -0.04 2.09 2.16 2x5fB1 GLU 409 HB3 0.01 -0.08 0.06 -0.04 1.99 1.95 2x5fB1 GLU 409 HG2 0.01 0.05 0.02 -0.04 2.34 2.37 2x5fB1 GLU 409 HG3 0.00 0.05 0.03 -0.04 2.34 2.38 2x5fB1 LYS 410 H 0.02 0.17 0.18 -0.55 8.42 8.25 2x5fB1 LYS 410 HA 0.03 0.12 0.36 -0.75 4.32 4.07 2x5fB1 LYS 410 HB2 0.01 0.06 0.15 -0.04 1.87 2.06 2x5fB1 LYS 410 HB3 0.01 -0.06 0.15 -0.04 1.79 1.85 2x5fB1 LYS 410 HG2 0.01 -0.00 -0.13 -0.04 1.46 1.29 2x5fB1 LYS 410 HG3 -0.00 0.07 -0.04 -0.04 1.46 1.44 2x5fB1 LYS 410 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.64 2x5fB1 LYS 410 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 2x5fB1 LYS 410 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.91 2x5fB1 LYS 410 HE3 -0.01 0.07 -0.01 -0.04 2.99 2.99 2x5fB1 ASP 411 H 0.02 0.06 -0.15 -0.55 8.40 7.78 2x5fB1 ASP 411 HA 0.03 0.11 0.37 -0.75 4.63 4.39 2x5fB1 ASP 411 HB2 0.01 -0.03 0.01 -0.04 2.71 2.67 2x5fB1 ASP 411 HB3 0.01 0.05 0.03 -0.04 2.70 2.76 2x5fB1 ASP 412 H 0.04 0.37 -0.44 -0.55 8.40 7.81 2x5fB1 ASP 412 HA 0.06 0.13 0.69 -0.75 4.63 4.75 2x5fB1 ASP 412 HB2 0.04 0.09 0.04 -0.04 2.71 2.84 2x5fB1 ASP 412 HB3 0.06 -0.00 0.07 -0.04 2.70 2.79 2x5fB1 ILE 413 H 0.07 0.41 -0.21 -0.55 8.25 7.97 2x5fB1 ILE 413 HA 0.12 -0.00 0.23 -0.75 4.18 3.78 2x5fB1 ILE 413 HB 0.08 0.17 0.11 -0.04 1.89 2.21 2x5fB1 ILE 413 HG12 0.14 -0.09 -0.07 -0.04 1.49 1.43 2x5fB1 ILE 413 HG13 0.08 0.17 -0.17 -0.04 1.21 1.25 2x5fB1 ILE 413 HG23 0.19 -0.02 -0.20 -0.04 0.93 0.86 2x5fB1 ILE 413 HD13 0.08 0.03 0.02 -0.04 0.88 0.97 2x5fB1 PRO 414 HA 0.16 0.06 0.49 -0.51 4.44 4.64 2x5fB1 PRO 414 HB2 0.11 0.04 -0.02 -0.04 2.28 2.38 2x5fB1 PRO 414 HB3 0.12 0.03 0.05 -0.04 2.02 2.18 2x5fB1 PRO 414 HG2 0.07 0.07 0.03 -0.04 2.03 2.16 2x5fB1 PRO 414 HG3 0.07 0.05 0.03 -0.04 2.03 2.14 2x5fB1 PRO 414 HD2 0.08 0.18 -0.17 -0.04 3.68 3.73 2x5fB1 PRO 414 HD3 0.07 0.17 0.10 -0.04 3.65 3.95 2x5fB1 HIS 415 H 0.19 0.21 -0.32 -0.55 8.41 7.94 2x5fB1 HIS 415 HA 0.06 0.03 0.42 -0.75 4.63 4.38 2x5fB1 HIS 415 HB2 0.04 -0.01 0.08 -0.04 3.26 3.33 2x5fB1 HIS 415 HB3 0.03 0.16 0.12 -0.04 3.20 3.46 2x5fB1 HIS 415 HD2 0.01 0.01 -0.12 -0.04 6.97 6.83 2x5fB1 HIS 415 HE1 0.08 0.01 -0.02 -0.04 7.75 7.78 2x5fB1 VAL 416 H 0.07 0.47 -0.13 -0.55 8.24 8.10 2x5fB1 VAL 416 HA -0.24 0.06 0.34 -0.75 4.13 3.54 2x5fB1 VAL 416 HB -0.11 0.10 0.12 -0.04 2.12 2.20 2x5fB1 VAL 416 HG13 -0.44 -0.02 -0.19 -0.04 0.97 0.28 2x5fB1 VAL 416 HG23 -0.00 0.06 -0.00 -0.04 0.95 0.96 2x5fB1 PHE 417 H 0.10 0.52 -0.14 -0.55 8.34 8.26 2x5fB1 PHE 417 HA -0.28 0.02 0.38 -0.75 4.62 3.99 2x5fB1 PHE 417 HB2 -0.10 0.09 0.09 -0.04 3.15 3.19 2x5fB1 PHE 417 HB3 -0.20 0.02 -0.07 -0.04 3.06 2.76 2x5fB1 PHE 417 HD2 -0.57 0.13 -0.03 -0.04 7.28 6.76 2x5fB1 PHE 417 HE2 -0.40 -0.02 -0.09 -0.04 7.38 6.83 2x5fB1 PHE 417 HZ -0.26 -0.03 -0.09 -0.04 7.32 6.90 2x5fB1 ASP 418 H 0.05 0.66 -0.07 -0.55 8.40 8.49 2x5fB1 ASP 418 HA 0.08 0.01 0.45 -0.75 4.63 4.42 2x5fB1 ASP 418 HB2 0.17 0.08 0.11 -0.04 2.71 3.02 2x5fB1 ASP 418 HB3 0.04 0.07 0.07 -0.04 2.70 2.84 2x5fB1 SER 419 H -0.24 0.61 -0.27 -0.55 8.46 8.02 2x5fB1 SER 419 HA -0.24 -0.00 0.46 -0.75 4.49 3.95 2x5fB1 SER 419 HB2 -0.38 0.15 0.12 -0.04 3.95 3.79 2x5fB1 SER 419 HB3 -0.46 -0.07 0.02 -0.04 3.93 3.38 2x5fB1 ILE 420 H -0.24 0.40 -0.24 -0.55 8.25 7.62 2x5fB1 ILE 420 HA -0.23 0.03 0.49 -0.75 4.18 3.72 2x5fB1 ILE 420 HB -0.21 0.15 0.14 -0.04 1.89 1.92 2x5fB1 ILE 420 HG12 -0.29 -0.06 -0.07 -0.04 1.49 1.03 2x5fB1 ILE 420 HG13 -0.37 0.23 0.00 -0.04 1.21 1.03 2x5fB1 ILE 420 HG23 -0.10 -0.02 -0.16 -0.04 0.93 0.61 2x5fB1 ILE 420 HD13 -0.73 -0.04 -0.15 -0.04 0.88 -0.09 2x5fB1 ALA 421 H 0.05 0.53 -0.11 -0.55 8.40 8.31 2x5fB1 ALA 421 HA 0.07 0.04 0.43 -0.75 4.34 4.12 2x5fB1 ALA 421 HB3 -0.42 0.03 0.09 -0.04 1.41 1.06 2x5fB1 LYS 422 H -0.05 0.58 -0.10 -0.55 8.42 8.29 2x5fB1 LYS 422 HA 0.09 0.03 0.48 -0.75 4.32 4.16 2x5fB1 LYS 422 HB2 -0.04 0.07 0.13 -0.04 1.87 1.99 2x5fB1 LYS 422 HB3 0.18 -0.03 -0.03 -0.04 1.79 1.87 2x5fB1 LYS 422 HG2 0.10 -0.04 0.01 -0.04 1.46 1.49 2x5fB1 LYS 422 HG3 0.06 0.12 0.05 -0.04 1.46 1.65 2x5fB1 LYS 422 HD2 0.13 0.01 -0.07 -0.04 1.69 1.71 2x5fB1 LYS 422 HD3 0.17 -0.02 -0.03 -0.04 1.68 1.76 2x5fB1 LYS 422 HE2 0.09 -0.02 -0.03 -0.04 2.99 2.99 2x5fB1 LYS 422 HE3 0.09 -0.01 -0.05 -0.04 2.99 2.98 2x5fB1 ALA 423 H -0.24 0.53 -0.27 -0.55 8.40 7.87 2x5fB1 ALA 423 HA 0.26 -0.01 0.37 -0.75 4.34 4.21 2x5fB1 ALA 423 HB3 -0.22 0.01 0.09 -0.04 1.41 1.24 2x5fB1 ILE 424 H 0.09 0.51 -0.24 -0.55 8.25 8.06 2x5fB1 ILE 424 HA 0.10 -0.04 0.49 -0.75 4.18 3.99 2x5fB1 ILE 424 HB 0.28 0.08 0.18 -0.04 1.89 2.39 2x5fB1 ILE 424 HG12 0.14 -0.07 -0.01 -0.04 1.49 1.51 2x5fB1 ILE 424 HG13 0.13 0.04 0.02 -0.04 1.21 1.36 2x5fB1 ILE 424 HG23 0.15 0.01 -0.12 -0.04 0.93 0.92 2x5fB1 ILE 424 HD13 0.36 0.01 -0.06 -0.04 0.88 1.15 2x5fB1 ASP 425 H 0.18 0.50 -0.09 -0.55 8.40 8.44 2x5fB1 ASP 425 HA 0.09 0.04 0.33 -0.75 4.63 4.33 2x5fB1 ASP 425 HB2 0.15 0.08 0.16 -0.04 2.71 3.06 2x5fB1 ASP 425 HB3 0.11 -0.08 0.00 -0.04 2.70 2.69 2x5fB1 ASP 426 H 0.12 0.30 -0.50 -0.55 8.40 7.78 2x5fB1 ASP 426 HA 0.07 -0.02 0.48 -0.75 4.63 4.41 2x5fB1 ASP 426 HB2 0.12 0.20 0.09 -0.04 2.71 3.08 2x5fB1 ASP 426 HB3 0.02 -0.12 -0.02 -0.04 2.70 2.54 2x5fB1 LEU 427 H 0.03 0.41 -0.29 -0.55 8.37 7.98 2x5fB1 LEU 427 HA -0.04 0.08 0.31 -0.75 4.35 3.94 2x5fB1 LEU 427 HB2 0.02 0.13 0.11 -0.04 1.64 1.86 2x5fB1 LEU 427 HB3 -0.01 -0.12 0.07 -0.04 1.64 1.54 2x5fB1 LEU 427 HG -0.08 0.20 0.00 -0.04 1.64 1.72 2x5fB1 LEU 427 HD13 0.01 -0.02 -0.17 -0.04 0.93 0.70 2x5fB1 LEU 427 HD23 -0.19 -0.02 -0.10 -0.04 0.89 0.55