============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. TRP 3 1.040 -7.733 35.383 10.347 -99.200 -91.000 TRP6 3 1.020 -10.054 35.749 10.505 -99.200 -91.000 PHE 21 1.000 3.906 12.735 10.983 -99.200 -91.000 TYR 25 0.840 -8.454 16.100 21.054 -99.200 -91.000 TRP 29 1.040 -13.562 30.095 19.966 -99.200 -91.000 TRP6 29 1.020 -13.451 31.170 17.868 -99.200 -91.000 HIS 30 0.900 -17.176 32.943 20.297 -99.200 -91.000 PHE 51 1.000 0.128 26.158 13.679 -99.200 -91.000 HIS 63 0.900 -16.148 28.057 -3.515 -99.200 -91.000 PHE 69 1.000 -7.787 29.820 9.459 -99.200 -91.000 TYR 72 0.840 -2.995 31.391 14.144 -99.200 -91.000 TRP 84 1.040 -19.435 19.460 14.172 -99.200 -91.000 TRP6 84 1.020 -17.858 17.851 14.872 -99.200 -91.000 TYR 91 0.840 -12.860 5.412 1.606 -99.200 -91.000 HIS 92 0.900 -18.886 6.435 6.805 -99.200 -91.000 HIS 93 0.900 -22.653 9.854 3.026 -99.200 -91.000 HIS 95 0.900 -15.873 3.866 -2.488 -99.200 -91.000 PHE 101 1.000 -24.963 10.072 -1.930 -99.200 -91.000 TYR 119 0.840 -11.848 30.280 -3.597 -99.200 -91.000 HIS 121 0.900 -6.678 23.448 -9.875 -99.200 -91.000 HIS 127 0.900 -6.566 18.663 -1.714 -99.200 -91.000 PHE 136 1.000 -18.004 15.619 6.800 -99.200 -91.000 HIS 138 0.900 -21.690 21.079 7.302 -99.200 -91.000 PHE 148 1.000 -11.707 16.711 5.642 -99.200 -91.000 TRP 161 1.040 -8.961 9.265 -5.581 -99.200 -91.000 TRP6 161 1.020 -8.797 7.716 -3.811 -99.200 -91.000 TYR 175 0.840 2.457 15.975 -6.285 -99.200 -91.000 PHE 177 1.000 -3.428 25.200 -11.448 -99.200 -91.000 TYR 182 0.840 -5.335 9.974 -13.294 -99.200 -91.000 PHE 184 1.000 -13.897 16.625 -10.849 -99.200 -91.000 TYR 189 0.840 -13.932 3.772 -12.009 -99.200 -91.000 TYR 198 0.840 -6.654 1.063 -11.148 -99.200 -91.000 PHE 209 1.000 5.839 -2.483 -14.337 -99.200 -91.000 TYR 215 0.840 2.781 -2.025 -19.498 -99.200 -91.000 PHE 249 1.000 -10.780 21.058 -11.321 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ii5A1 ASP 447 HA -0.18 -0.06 0.16 -0.75 4.63 3.80 3ii5A1 ASP 447 HB2 -0.51 0.02 -0.12 -0.04 2.71 2.06 3ii5A1 ASP 447 HB3 -0.53 -0.05 0.04 -0.04 2.70 2.12 3ii5A1 ASP 448 H -0.47 0.16 0.07 -0.55 8.40 7.61 3ii5A1 ASP 448 HA -0.15 0.18 1.08 -0.75 4.63 5.00 3ii5A1 ASP 448 HB2 -0.11 0.02 -0.03 -0.04 2.71 2.55 3ii5A1 ASP 448 HB3 -0.16 0.02 0.18 -0.04 2.70 2.70 3ii5A1 TRP 449 H 0.12 0.19 0.09 -0.55 7.97 7.83 3ii5A1 TRP 449 HA -0.01 0.27 0.76 -0.75 4.62 4.89 3ii5A1 TRP 449 HB2 0.34 -0.03 0.01 -0.04 3.23 3.52 3ii5A1 TRP 449 HB3 0.10 -0.02 0.10 -0.04 3.23 3.37 3ii5A1 TRP 449 HD1 0.23 0.01 -0.09 -0.04 7.22 7.33 3ii5A1 TRP 449 HE1 0.13 0.06 -0.10 -0.04 10.20 10.25 3ii5A1 TRP 449 HE3 0.02 0.10 0.02 -0.04 7.59 7.70 3ii5A1 TRP 449 HZ2 0.09 0.01 -0.06 -0.04 7.44 7.44 3ii5A1 TRP 449 HZ3 0.07 -0.01 -0.00 -0.04 7.13 7.14 3ii5A1 TRP 449 HH2 0.07 -0.04 -0.03 -0.04 7.19 7.15 3ii5A1 GLU 450 H -0.10 -0.00 -0.20 -0.55 8.60 7.74 3ii5A1 GLU 450 HA -0.89 0.18 0.70 -0.75 4.29 3.53 3ii5A1 GLU 450 HB2 -0.12 -0.02 0.05 -0.04 2.09 1.97 3ii5A1 GLU 450 HB3 -0.07 -0.00 0.05 -0.04 1.99 1.92 3ii5A1 GLU 450 HG2 -0.04 -0.01 -0.25 -0.04 2.34 2.00 3ii5A1 GLU 450 HG3 -0.12 -0.00 0.03 -0.04 2.34 2.20 3ii5A1 ILE 451 H -0.25 0.47 0.37 -0.55 8.25 8.30 3ii5A1 ILE 451 HA -0.02 0.22 0.93 -0.75 4.18 4.56 3ii5A1 ILE 451 HB -0.29 -0.07 0.03 -0.04 1.89 1.52 3ii5A1 ILE 451 HG12 -0.26 0.09 -0.18 -0.04 1.49 1.10 3ii5A1 ILE 451 HG13 -0.32 0.07 -0.15 -0.04 1.21 0.77 3ii5A1 ILE 451 HG23 -0.34 0.02 -0.16 -0.04 0.93 0.41 3ii5A1 ILE 451 HD13 -1.20 -0.01 -0.21 -0.04 0.88 -0.59 3ii5A1 PRO 452 HA 0.00 -0.06 0.44 -0.51 4.44 4.31 3ii5A1 PRO 452 HB2 0.05 0.06 0.03 -0.04 2.28 2.38 3ii5A1 PRO 452 HB3 0.02 0.01 0.12 -0.04 2.02 2.13 3ii5A1 PRO 452 HG2 0.06 0.05 0.07 -0.04 2.03 2.16 3ii5A1 PRO 452 HG3 0.02 0.02 0.05 -0.04 2.03 2.09 3ii5A1 PRO 452 HD2 0.11 0.10 0.19 -0.04 3.68 4.04 3ii5A1 PRO 452 HD3 0.03 0.30 0.06 -0.04 3.65 4.00 3ii5A1 ASP 453 H 0.00 0.04 0.22 -0.55 8.40 8.11 3ii5A1 ASP 453 HA -0.02 0.09 0.53 -0.75 4.63 4.47 3ii5A1 ASP 453 HB2 -0.01 -0.05 0.20 -0.04 2.71 2.82 3ii5A1 ASP 453 HB3 -0.00 0.03 0.05 -0.04 2.70 2.74 3ii5A1 GLY 454 H -0.01 0.16 0.10 -0.55 8.43 8.14 3ii5A1 GLY 454 HA2 0.00 0.02 0.35 -0.51 4.01 3.87 3ii5A1 GLY 454 HA3 0.01 0.16 0.62 -0.51 4.01 4.29 3ii5A1 GLN 455 H 0.05 0.38 -0.67 -0.55 8.47 7.68 3ii5A1 GLN 455 HA 0.10 0.02 0.29 -0.75 4.36 4.01 3ii5A1 GLN 455 HB2 0.18 0.07 -0.02 -0.04 2.15 2.34 3ii5A1 GLN 455 HB3 0.50 -0.05 -0.04 -0.04 2.02 2.38 3ii5A1 GLN 455 HG2 0.12 -0.06 -0.03 -0.04 2.40 2.39 3ii5A1 GLN 455 HG3 0.11 0.16 -0.07 -0.04 2.39 2.56 3ii5A1 GLN 455 HE21 0.18 0.01 0.03 -0.04 6.97 7.15 3ii5A1 GLN 455 HE22 0.11 -0.03 0.03 -0.04 7.69 7.76 3ii5A1 ILE 456 H 0.01 0.02 -0.22 -0.55 8.25 7.50 3ii5A1 ILE 456 HA 0.14 0.35 0.70 -0.75 4.18 4.62 3ii5A1 ILE 456 HB -0.08 -0.09 -0.04 -0.04 1.89 1.64 3ii5A1 ILE 456 HG12 -0.51 0.07 -0.19 -0.04 1.49 0.81 3ii5A1 ILE 456 HG13 -0.29 -0.04 -0.13 -0.04 1.21 0.71 3ii5A1 ILE 456 HG23 -0.04 -0.01 -0.36 -0.04 0.93 0.49 3ii5A1 ILE 456 HD13 -0.33 -0.00 -0.21 -0.04 0.88 0.29 3ii5A1 THR 457 H 0.04 0.53 0.28 -0.55 8.28 8.58 3ii5A1 THR 457 HA -0.03 0.15 0.89 -0.75 4.39 4.66 3ii5A1 THR 457 HB -0.01 -0.06 0.22 -0.04 4.32 4.43 3ii5A1 THR 457 HG23 -0.03 -0.01 -0.14 -0.04 1.22 1.00 3ii5A1 VAL 458 H -0.07 0.18 0.06 -0.55 8.24 7.86 3ii5A1 VAL 458 HA -0.07 0.03 0.43 -0.75 4.13 3.77 3ii5A1 VAL 458 HB -0.19 -0.01 0.07 -0.04 2.12 1.95 3ii5A1 VAL 458 HG13 -0.50 0.04 -0.12 -0.04 0.97 0.35 3ii5A1 VAL 458 HG23 -0.14 0.01 -0.08 -0.04 0.95 0.70 3ii5A1 GLY 459 H -0.02 0.53 0.25 -0.55 8.43 8.65 3ii5A1 GLY 459 HA2 -0.03 0.16 0.87 -0.51 4.01 4.50 3ii5A1 GLY 459 HA3 -0.03 -0.06 0.38 -0.51 4.01 3.79 3ii5A1 GLN 460 H 0.00 0.09 0.15 -0.55 8.47 8.16 3ii5A1 GLN 460 HA 0.08 0.01 0.42 -0.75 4.36 4.12 3ii5A1 GLN 460 HB2 0.02 -0.01 0.15 -0.04 2.15 2.28 3ii5A1 GLN 460 HB3 0.04 -0.06 0.12 -0.04 2.02 2.08 3ii5A1 GLN 460 HG2 0.07 0.30 -0.13 -0.04 2.40 2.59 3ii5A1 GLN 460 HG3 0.05 -0.03 0.07 -0.04 2.39 2.43 3ii5A1 GLN 460 HE21 0.07 -0.03 0.01 -0.04 6.97 6.97 3ii5A1 GLN 460 HE22 0.05 0.05 0.02 -0.04 7.69 7.78 3ii5A1 ARG 461 H 0.14 0.09 0.22 -0.55 8.46 8.37 3ii5A1 ARG 461 HA -0.01 0.10 0.78 -0.75 4.34 4.46 3ii5A1 ARG 461 HB2 0.16 0.04 0.11 -0.04 1.90 2.17 3ii5A1 ARG 461 HB3 0.04 -0.02 0.12 -0.04 1.80 1.90 3ii5A1 ARG 461 HG2 -0.13 -0.06 -0.23 -0.04 1.67 1.22 3ii5A1 ARG 461 HG3 -0.48 0.04 -0.03 -0.04 1.67 1.16 3ii5A1 ARG 461 HD2 -0.09 -0.02 -0.13 -0.04 3.22 2.95 3ii5A1 ARG 461 HD3 -0.02 0.01 -0.05 -0.04 3.22 3.13 3ii5A1 ILE 462 H -0.08 0.65 0.45 -0.55 8.25 8.71 3ii5A1 ILE 462 HA 0.04 0.21 1.04 -0.75 4.18 4.72 3ii5A1 ILE 462 HB 0.10 -0.03 0.08 -0.04 1.89 2.00 3ii5A1 ILE 462 HG12 0.09 0.13 -0.25 -0.04 1.49 1.42 3ii5A1 ILE 462 HG13 0.03 0.00 -0.30 -0.04 1.21 0.90 3ii5A1 ILE 462 HG23 0.23 0.02 -0.22 -0.04 0.93 0.92 3ii5A1 ILE 462 HD13 0.21 -0.02 -0.18 -0.04 0.88 0.86 3ii5A1 GLY 463 H -0.11 0.25 0.24 -0.55 8.43 8.27 3ii5A1 GLY 463 HA2 -0.02 0.09 0.65 -0.51 4.01 4.22 3ii5A1 GLY 463 HA3 -0.03 0.05 0.32 -0.51 4.01 3.85 3ii5A1 SER 464 H -0.03 0.20 0.17 -0.55 8.46 8.26 3ii5A1 SER 464 HA -0.06 0.16 1.02 -0.75 4.49 4.86 3ii5A1 SER 464 HB2 -0.02 -0.02 0.06 -0.04 3.95 3.93 3ii5A1 SER 464 HB3 -0.03 0.07 0.01 -0.04 3.93 3.95 3ii5A1 GLY 465 H -0.03 0.37 0.19 -0.55 8.43 8.41 3ii5A1 GLY 465 HA2 -0.03 0.05 0.68 -0.51 4.01 4.19 3ii5A1 GLY 465 HA3 -0.01 0.08 0.30 -0.51 4.01 3.87 3ii5A1 SER 466 H -0.14 0.14 0.14 -0.55 8.46 8.05 3ii5A1 SER 466 HA -0.26 0.02 0.42 -0.75 4.49 3.92 3ii5A1 SER 466 HB2 -1.22 0.08 0.16 -0.04 3.95 2.93 3ii5A1 SER 466 HB3 -0.72 -0.02 0.09 -0.04 3.93 3.24 3ii5A1 PHE 467 H -0.09 0.42 0.00 -0.55 8.34 8.12 3ii5A1 PHE 467 HA 0.02 0.13 0.94 -0.75 4.62 4.95 3ii5A1 PHE 467 HB2 0.02 0.07 0.16 -0.04 3.15 3.36 3ii5A1 PHE 467 HB3 0.02 -0.05 0.09 -0.04 3.06 3.08 3ii5A1 PHE 467 HD2 0.01 0.10 0.02 -0.04 7.28 7.38 3ii5A1 PHE 467 HE2 0.01 -0.07 -0.06 -0.04 7.38 7.22 3ii5A1 PHE 467 HZ 0.01 -0.05 -0.04 -0.04 7.32 7.20 3ii5A1 GLY 468 H 0.05 0.17 -0.14 -0.55 8.43 7.97 3ii5A1 GLY 468 HA2 0.08 -0.08 0.22 -0.51 4.01 3.72 3ii5A1 GLY 468 HA3 0.10 0.30 0.79 -0.51 4.01 4.69 3ii5A1 THR 469 H 0.06 0.18 0.03 -0.55 8.28 8.00 3ii5A1 THR 469 HA -0.07 0.23 1.02 -0.75 4.39 4.82 3ii5A1 THR 469 HB -0.03 -0.08 0.02 -0.04 4.32 4.19 3ii5A1 THR 469 HG23 -0.53 0.04 -0.10 -0.04 1.22 0.58 3ii5A1 VAL 470 H -0.15 0.63 0.35 -0.55 8.24 8.53 3ii5A1 VAL 470 HA 0.01 0.35 1.25 -0.75 4.13 4.99 3ii5A1 VAL 470 HB -0.01 -0.06 0.08 -0.04 2.12 2.08 3ii5A1 VAL 470 HG13 0.08 -0.01 -0.29 -0.04 0.97 0.71 3ii5A1 VAL 470 HG23 0.05 -0.00 -0.17 -0.04 0.95 0.78 3ii5A1 TYR 471 H 0.22 0.69 0.36 -0.55 8.29 9.01 3ii5A1 TYR 471 HA 0.07 0.08 1.12 -0.75 4.56 5.08 3ii5A1 TYR 471 HB2 0.03 -0.06 -0.05 -0.04 3.06 2.95 3ii5A1 TYR 471 HB3 0.02 0.18 -0.07 -0.04 2.98 3.06 3ii5A1 TYR 471 HD2 0.03 0.14 -0.14 -0.04 7.15 7.14 3ii5A1 TYR 471 HE2 0.02 -0.03 -0.06 -0.04 6.85 6.74 3ii5A1 LYS 472 H 0.16 0.62 0.22 -0.55 8.42 8.87 3ii5A1 LYS 472 HA 0.08 0.20 0.95 -0.75 4.32 4.80 3ii5A1 LYS 472 HB2 -0.15 -0.01 0.11 -0.04 1.87 1.78 3ii5A1 LYS 472 HB3 -0.14 -0.09 0.15 -0.04 1.79 1.67 3ii5A1 LYS 472 HG2 -0.51 0.06 -0.10 -0.04 1.46 0.87 3ii5A1 LYS 472 HG3 -1.56 0.05 0.10 -0.04 1.46 0.01 3ii5A1 LYS 472 HD2 -0.83 -0.00 -0.00 -0.04 1.69 0.82 3ii5A1 LYS 472 HD3 -0.39 -0.06 -0.01 -0.04 1.68 1.17 3ii5A1 LYS 472 HE2 -0.65 0.02 -0.02 -0.04 2.99 2.30 3ii5A1 LYS 472 HE3 -1.89 -0.00 -0.03 -0.04 2.99 1.03 3ii5A1 GLY 473 H -0.09 0.67 0.32 -0.55 8.43 8.79 3ii5A1 GLY 473 HA2 -0.04 0.23 0.96 -0.51 4.01 4.65 3ii5A1 GLY 473 HA3 0.00 -0.02 0.07 -0.51 4.01 3.56 3ii5A1 LYS 474 H -0.00 0.42 0.20 -0.55 8.42 8.49 3ii5A1 LYS 474 HA -0.01 0.28 1.00 -0.75 4.32 4.83 3ii5A1 LYS 474 HB2 -0.02 0.03 0.23 -0.04 1.87 2.07 3ii5A1 LYS 474 HB3 -0.02 -0.02 0.04 -0.04 1.79 1.75 3ii5A1 LYS 474 HG2 -0.07 -0.00 -0.15 -0.04 1.46 1.19 3ii5A1 LYS 474 HG3 -0.05 -0.02 -0.02 -0.04 1.46 1.33 3ii5A1 LYS 474 HD2 -0.04 -0.04 0.01 -0.04 1.69 1.57 3ii5A1 LYS 474 HD3 -0.09 0.12 -0.02 -0.04 1.68 1.66 3ii5A1 LYS 474 HE2 -0.09 -0.00 -0.07 -0.04 2.99 2.79 3ii5A1 LYS 474 HE3 -0.05 -0.01 -0.04 -0.04 2.99 2.84 3ii5A1 TRP 475 H 0.10 0.86 0.04 -0.55 7.97 8.43 3ii5A1 TRP 475 HA -0.24 0.07 0.41 -0.75 4.62 4.11 3ii5A1 TRP 475 HB2 -0.08 0.03 -0.34 -0.04 3.23 2.80 3ii5A1 TRP 475 HB3 -0.05 0.01 -0.15 -0.04 3.23 3.00 3ii5A1 TRP 475 HD1 -0.17 0.15 -0.34 -0.04 7.22 6.82 3ii5A1 TRP 475 HE1 -0.06 -0.02 -0.11 -0.04 10.20 9.97 3ii5A1 TRP 475 HE3 0.04 -0.01 -0.20 -0.04 7.59 7.38 3ii5A1 TRP 475 HZ2 0.10 0.01 -0.06 -0.04 7.44 7.45 3ii5A1 TRP 475 HZ3 0.07 0.03 -0.12 -0.04 7.13 7.07 3ii5A1 TRP 475 HH2 0.12 0.08 -0.06 -0.04 7.19 7.29 3ii5A1 HIS 476 H -0.49 0.14 0.07 -0.55 8.41 7.59 3ii5A1 HIS 476 HA -0.21 -0.01 0.32 -0.75 4.63 3.97 3ii5A1 HIS 476 HB2 -0.46 0.20 0.04 -0.04 3.26 2.99 3ii5A1 HIS 476 HB3 -0.29 -0.02 0.18 -0.04 3.20 3.02 3ii5A1 HIS 476 HD2 -2.49 0.07 -0.17 -0.04 6.97 4.34 3ii5A1 HIS 476 HE1 -0.28 -0.00 -0.01 -0.04 7.75 7.41 3ii5A1 GLY 477 H -0.03 -0.01 -0.17 -0.55 8.43 7.68 3ii5A1 GLY 477 HA2 -0.00 -0.02 0.27 -0.51 4.01 3.75 3ii5A1 GLY 477 HA3 0.04 0.25 0.81 -0.51 4.01 4.60 3ii5A1 ASP 478 H 0.03 0.12 0.14 -0.55 8.40 8.15 3ii5A1 ASP 478 HA -0.10 0.27 0.82 -0.75 4.63 4.86 3ii5A1 ASP 478 HB2 -0.01 -0.03 0.15 -0.04 2.71 2.77 3ii5A1 ASP 478 HB3 -0.49 0.02 -0.00 -0.04 2.70 2.19 3ii5A1 VAL 479 H -0.01 0.50 0.24 -0.55 8.24 8.42 3ii5A1 VAL 479 HA 0.22 0.19 0.77 -0.75 4.13 4.56 3ii5A1 VAL 479 HB 0.09 0.11 -0.11 -0.04 2.12 2.17 3ii5A1 VAL 479 HG13 0.28 0.01 -0.38 -0.04 0.97 0.84 3ii5A1 VAL 479 HG23 0.08 -0.03 -0.46 -0.04 0.95 0.49 3ii5A1 ALA 480 H 0.21 0.80 0.11 -0.55 8.40 8.97 3ii5A1 ALA 480 HA 0.34 0.20 0.96 -0.75 4.34 5.09 3ii5A1 ALA 480 HB3 0.18 -0.02 0.03 -0.04 1.41 1.57 3ii5A1 VAL 481 H 0.18 0.67 0.19 -0.55 8.24 8.73 3ii5A1 VAL 481 HA 0.08 0.32 1.03 -0.75 4.13 4.80 3ii5A1 VAL 481 HB 0.15 -0.08 0.00 -0.04 2.12 2.15 3ii5A1 VAL 481 HG13 0.06 -0.00 -0.31 -0.04 0.97 0.67 3ii5A1 VAL 481 HG23 0.02 0.00 -0.44 -0.04 0.95 0.49 3ii5A1 LYS 482 H 0.10 0.63 0.24 -0.55 8.42 8.85 3ii5A1 LYS 482 HA 0.10 0.11 0.86 -0.75 4.32 4.63 3ii5A1 LYS 482 HB2 0.09 -0.04 0.01 -0.04 1.87 1.89 3ii5A1 LYS 482 HB3 0.10 -0.04 0.19 -0.04 1.79 2.00 3ii5A1 LYS 482 HG2 0.10 0.19 -0.24 -0.04 1.46 1.47 3ii5A1 LYS 482 HG3 0.08 -0.05 -0.17 -0.04 1.46 1.27 3ii5A1 LYS 482 HD2 0.08 -0.07 -0.06 -0.04 1.69 1.59 3ii5A1 LYS 482 HD3 0.08 0.07 -0.10 -0.04 1.68 1.69 3ii5A1 LYS 482 HE2 0.07 0.02 -0.15 -0.04 2.99 2.89 3ii5A1 LYS 482 HE3 0.07 -0.06 -0.09 -0.04 2.99 2.87 3ii5A1 MET 483 H 0.14 0.89 0.41 -0.55 8.47 9.36 3ii5A1 MET 483 HA 0.13 0.26 0.82 -0.75 4.52 4.97 3ii5A1 MET 483 HB2 0.30 0.08 0.09 -0.04 2.15 2.58 3ii5A1 MET 483 HB3 0.19 -0.12 0.04 -0.04 2.03 2.10 3ii5A1 MET 483 HG2 0.11 -0.06 0.03 -0.04 2.63 2.67 3ii5A1 MET 483 HG3 0.08 0.06 0.09 -0.04 2.56 2.75 3ii5A1 MET 483 HE3 -0.09 -0.00 -0.06 -0.04 2.10 1.91 3ii5A1 LEU 484 H 0.07 0.11 0.23 -0.55 8.37 8.24 3ii5A1 LEU 484 HA 0.09 0.25 0.95 -0.75 4.35 4.89 3ii5A1 LEU 484 HB2 0.03 0.12 0.09 -0.04 1.64 1.84 3ii5A1 LEU 484 HB3 0.02 0.05 0.01 -0.04 1.64 1.68 3ii5A1 LEU 484 HG 0.08 -0.05 0.06 -0.04 1.64 1.69 3ii5A1 LEU 484 HD13 0.12 0.04 -0.11 -0.04 0.93 0.93 3ii5A1 LEU 484 HD23 0.00 -0.00 -0.04 -0.04 0.89 0.80 3ii5A1 ASN 485 H 0.06 0.04 0.08 -0.55 8.53 8.16 3ii5A1 ASN 485 HA 0.06 0.02 0.34 -0.75 4.76 4.42 3ii5A1 ASN 485 HB2 0.05 0.25 0.01 -0.04 2.88 3.15 3ii5A1 ASN 485 HB3 0.05 0.00 -0.00 -0.04 2.79 2.80 3ii5A1 ASN 485 HD21 0.24 0.04 -0.05 -0.04 7.03 7.21 3ii5A1 ASN 485 HD22 0.11 0.01 0.03 -0.04 7.74 7.85 3ii5A1 VAL 486 H 0.05 0.63 -0.22 -0.55 8.24 8.14 3ii5A1 VAL 486 HA 0.03 0.00 0.56 -0.75 4.13 3.96 3ii5A1 VAL 486 HB 0.04 -0.04 0.02 -0.04 2.12 2.09 3ii5A1 VAL 486 HG13 0.03 -0.02 -0.09 -0.04 0.97 0.86 3ii5A1 VAL 486 HG23 0.07 0.05 0.12 -0.04 0.95 1.15 3ii5A1 THR 487 H 0.01 0.08 0.21 -0.55 8.28 8.04 3ii5A1 THR 487 HA 0.00 0.13 0.32 -0.75 4.39 4.08 3ii5A1 THR 487 HB 0.00 0.03 0.02 -0.04 4.32 4.32 3ii5A1 THR 487 HG23 0.01 0.04 0.07 -0.04 1.22 1.29 3ii5A1 ALA 488 H 0.01 0.03 -0.04 -0.55 8.40 7.84 3ii5A1 ALA 488 HA -0.01 0.28 0.90 -0.75 4.34 4.76 3ii5A1 ALA 488 HB3 0.00 -0.01 0.06 -0.04 1.41 1.42 3ii5A1 PRO 489 HA -0.00 0.02 0.48 -0.51 4.44 4.42 3ii5A1 PRO 489 HB2 -0.04 -0.03 -0.06 -0.04 2.28 2.10 3ii5A1 PRO 489 HB3 -0.05 0.01 -0.02 -0.04 2.02 1.92 3ii5A1 PRO 489 HG2 -0.06 0.03 0.05 -0.04 2.03 2.00 3ii5A1 PRO 489 HG3 -0.05 0.13 -0.03 -0.04 2.03 2.04 3ii5A1 PRO 489 HD2 -0.02 0.04 0.19 -0.04 3.68 3.85 3ii5A1 PRO 489 HD3 -0.02 0.45 0.30 -0.04 3.65 4.34 3ii5A1 THR 490 H 0.00 0.12 0.22 -0.55 8.28 8.07 3ii5A1 THR 490 HA -0.00 0.25 0.68 -0.75 4.39 4.56 3ii5A1 THR 490 HB 0.00 0.13 0.15 -0.04 4.32 4.57 3ii5A1 THR 490 HG23 0.00 -0.09 0.15 -0.04 1.22 1.25 3ii5A1 PRO 491 HA -0.01 0.08 0.38 -0.51 4.44 4.38 3ii5A1 PRO 491 HB2 -0.01 0.03 -0.02 -0.04 2.28 2.24 3ii5A1 PRO 491 HB3 -0.01 0.07 0.10 -0.04 2.02 2.14 3ii5A1 PRO 491 HG2 -0.00 0.06 0.09 -0.04 2.03 2.13 3ii5A1 PRO 491 HG3 -0.01 0.09 0.10 -0.04 2.03 2.18 3ii5A1 PRO 491 HD2 -0.00 0.08 0.24 -0.04 3.68 3.96 3ii5A1 PRO 491 HD3 -0.01 0.27 0.26 -0.04 3.65 4.13 3ii5A1 GLN 492 H -0.01 0.00 -0.66 -0.55 8.47 7.25 3ii5A1 GLN 492 HA -0.02 0.14 0.53 -0.75 4.36 4.25 3ii5A1 GLN 492 HB2 -0.02 -0.06 0.08 -0.04 2.15 2.11 3ii5A1 GLN 492 HB3 -0.04 0.08 0.01 -0.04 2.02 2.03 3ii5A1 GLN 492 HG2 -0.01 -0.07 0.02 -0.04 2.40 2.29 3ii5A1 GLN 492 HG3 -0.01 0.05 0.02 -0.04 2.39 2.41 3ii5A1 GLN 492 HE21 -0.01 0.04 -0.03 -0.04 6.97 6.93 3ii5A1 GLN 492 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.61 3ii5A1 GLN 493 H -0.01 0.25 0.04 -0.55 8.47 8.20 3ii5A1 GLN 493 HA -0.02 0.11 0.49 -0.75 4.36 4.19 3ii5A1 GLN 493 HB2 -0.00 0.02 0.12 -0.04 2.15 2.24 3ii5A1 GLN 493 HB3 0.01 0.06 0.04 -0.04 2.02 2.08 3ii5A1 GLN 493 HG2 -0.02 0.09 0.04 -0.04 2.40 2.47 3ii5A1 GLN 493 HG3 -0.02 -0.10 0.05 -0.04 2.39 2.27 3ii5A1 GLN 493 HE21 0.05 0.04 0.08 -0.04 6.97 7.10 3ii5A1 GLN 493 HE22 0.05 0.04 0.05 -0.04 7.69 7.78 3ii5A1 LEU 494 H -0.01 0.52 -0.10 -0.55 8.37 8.23 3ii5A1 LEU 494 HA -0.01 0.05 0.36 -0.75 4.35 3.99 3ii5A1 LEU 494 HB2 -0.03 0.05 -0.10 -0.04 1.64 1.52 3ii5A1 LEU 494 HB3 -0.01 0.01 -0.04 -0.04 1.64 1.56 3ii5A1 LEU 494 HG -0.00 0.01 -0.10 -0.04 1.64 1.51 3ii5A1 LEU 494 HD13 -0.06 -0.01 0.05 -0.04 0.93 0.87 3ii5A1 LEU 494 HD23 -0.03 0.01 -0.05 -0.04 0.89 0.78 3ii5A1 GLN 495 H 0.00 0.24 -0.66 -0.55 8.47 7.51 3ii5A1 GLN 495 HA 0.01 0.06 0.56 -0.75 4.36 4.24 3ii5A1 GLN 495 HB2 -0.01 0.18 0.16 -0.04 2.15 2.44 3ii5A1 GLN 495 HB3 -0.02 0.12 0.17 -0.04 2.02 2.25 3ii5A1 GLN 495 HG2 -0.02 0.00 0.01 -0.04 2.40 2.35 3ii5A1 GLN 495 HG3 -0.02 -0.03 -0.13 -0.04 2.39 2.16 3ii5A1 GLN 495 HE21 -0.02 0.01 -0.00 -0.04 6.97 6.92 3ii5A1 GLN 495 HE22 -0.03 -0.00 -0.02 -0.04 7.69 7.60 3ii5A1 ALA 496 H -0.01 0.39 0.01 -0.55 8.40 8.24 3ii5A1 ALA 496 HA -0.04 0.01 0.34 -0.75 4.34 3.90 3ii5A1 ALA 496 HB3 -0.04 0.03 0.12 -0.04 1.41 1.48 3ii5A1 PHE 497 H 0.14 0.44 -0.46 -0.55 8.34 7.91 3ii5A1 PHE 497 HA -0.05 0.04 0.47 -0.75 4.62 4.32 3ii5A1 PHE 497 HB2 -0.03 0.04 0.04 -0.04 3.15 3.16 3ii5A1 PHE 497 HB3 -0.05 0.14 0.07 -0.04 3.06 3.18 3ii5A1 PHE 497 HD2 -0.06 0.04 -0.13 -0.04 7.28 7.09 3ii5A1 PHE 497 HE2 -0.10 -0.03 -0.19 -0.04 7.38 7.02 3ii5A1 PHE 497 HZ 0.12 0.04 0.04 -0.04 7.32 7.48 3ii5A1 LYS 498 H 0.11 0.41 -0.11 -0.55 8.42 8.27 3ii5A1 LYS 498 HA -0.18 -0.01 0.38 -0.75 4.32 3.75 3ii5A1 LYS 498 HB2 -0.02 0.13 0.19 -0.04 1.87 2.13 3ii5A1 LYS 498 HB3 -0.05 -0.05 0.03 -0.04 1.79 1.68 3ii5A1 LYS 498 HG2 0.06 -0.08 0.05 -0.04 1.46 1.46 3ii5A1 LYS 498 HG3 0.10 0.34 0.20 -0.04 1.46 2.06 3ii5A1 LYS 498 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 3ii5A1 LYS 498 HD3 0.00 -0.03 0.01 -0.04 1.68 1.63 3ii5A1 LYS 498 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 3ii5A1 LYS 498 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.95 3ii5A1 ASN 499 H -0.07 0.52 -0.20 -0.55 8.53 8.23 3ii5A1 ASN 499 HA -0.11 0.02 0.32 -0.75 4.76 4.25 3ii5A1 ASN 499 HB2 -0.08 0.06 0.09 -0.04 2.88 2.91 3ii5A1 ASN 499 HB3 -0.09 -0.01 -0.03 -0.04 2.79 2.62 3ii5A1 ASN 499 HD21 -0.05 -0.02 -0.04 -0.04 7.03 6.88 3ii5A1 ASN 499 HD22 -0.07 0.01 -0.02 -0.04 7.74 7.62 3ii5A1 GLU 500 H -0.16 0.56 -0.15 -0.55 8.60 8.30 3ii5A1 GLU 500 HA -0.17 0.02 0.46 -0.75 4.29 3.85 3ii5A1 GLU 500 HB2 -0.13 0.07 0.14 -0.04 2.09 2.13 3ii5A1 GLU 500 HB3 -0.24 0.06 0.18 -0.04 1.99 1.95 3ii5A1 GLU 500 HG2 -0.18 -0.04 -0.20 -0.04 2.34 1.88 3ii5A1 GLU 500 HG3 -0.15 -0.04 0.02 -0.04 2.34 2.13 3ii5A1 VAL 501 H -0.41 0.60 -0.04 -0.55 8.24 7.85 3ii5A1 VAL 501 HA -0.45 -0.03 0.39 -0.75 4.13 3.29 3ii5A1 VAL 501 HB -0.50 0.13 0.13 -0.04 2.12 1.84 3ii5A1 VAL 501 HG13 -0.36 -0.01 -0.19 -0.04 0.97 0.37 3ii5A1 VAL 501 HG23 -0.69 -0.01 0.01 -0.04 0.95 0.23 3ii5A1 GLY 502 H -0.24 0.67 -0.24 -0.55 8.43 8.08 3ii5A1 GLY 502 HA2 -0.16 -0.02 0.32 -0.51 4.01 3.63 3ii5A1 GLY 502 HA3 -0.14 0.05 0.27 -0.51 4.01 3.67 3ii5A1 VAL 503 H -0.20 0.41 -0.29 -0.55 8.24 7.61 3ii5A1 VAL 503 HA -0.13 0.07 0.52 -0.75 4.13 3.83 3ii5A1 VAL 503 HB -0.17 0.06 0.14 -0.04 2.12 2.10 3ii5A1 VAL 503 HG13 -0.12 -0.02 -0.08 -0.04 0.97 0.70 3ii5A1 VAL 503 HG23 -0.13 0.16 0.08 -0.04 0.95 1.02 3ii5A1 LEU 504 H -0.30 0.58 0.01 -0.55 8.37 8.12 3ii5A1 LEU 504 HA -0.20 0.00 0.39 -0.75 4.35 3.79 3ii5A1 LEU 504 HB2 -0.60 0.08 0.18 -0.04 1.64 1.25 3ii5A1 LEU 504 HB3 -0.49 -0.07 0.02 -0.04 1.64 1.06 3ii5A1 LEU 504 HG -0.19 0.07 0.01 -0.04 1.64 1.49 3ii5A1 LEU 504 HD13 -0.02 -0.03 -0.08 -0.04 0.93 0.76 3ii5A1 LEU 504 HD23 -0.08 -0.02 -0.01 -0.04 0.89 0.74 3ii5A1 ARG 505 H -0.56 0.63 -0.10 -0.55 8.46 7.88 3ii5A1 ARG 505 HA -0.40 0.05 0.34 -0.75 4.34 3.58 3ii5A1 ARG 505 HB2 -0.13 -0.03 0.07 -0.04 1.90 1.76 3ii5A1 ARG 505 HB3 -0.57 -0.07 0.04 -0.04 1.80 1.16 3ii5A1 ARG 505 HG2 -0.24 0.17 0.05 -0.04 1.67 1.61 3ii5A1 ARG 505 HG3 -0.08 0.03 -0.17 -0.04 1.67 1.41 3ii5A1 ARG 505 HD2 0.02 -0.08 -0.10 -0.04 3.22 3.02 3ii5A1 ARG 505 HD3 -0.02 -0.05 -0.07 -0.04 3.22 3.04 3ii5A1 LYS 506 H -0.16 0.32 -0.74 -0.55 8.42 7.29 3ii5A1 LYS 506 HA -0.02 0.04 0.60 -0.75 4.32 4.19 3ii5A1 LYS 506 HB2 -0.08 0.29 0.10 -0.04 1.87 2.14 3ii5A1 LYS 506 HB3 -0.05 -0.09 0.12 -0.04 1.79 1.72 3ii5A1 LYS 506 HG2 -0.04 -0.09 0.04 -0.04 1.46 1.32 3ii5A1 LYS 506 HG3 -0.08 0.30 0.11 -0.04 1.46 1.75 3ii5A1 LYS 506 HD2 -0.07 -0.00 0.05 -0.04 1.69 1.62 3ii5A1 LYS 506 HD3 -0.06 -0.01 0.06 -0.04 1.68 1.63 3ii5A1 LYS 506 HE2 -0.04 -0.06 0.01 -0.04 2.99 2.86 3ii5A1 LYS 506 HE3 -0.06 0.01 -0.03 -0.04 2.99 2.87 3ii5A1 THR 507 H -0.06 0.57 -0.28 -0.55 8.28 7.96 3ii5A1 THR 507 HA 0.24 0.10 0.84 -0.75 4.39 4.81 3ii5A1 THR 507 HB 0.09 -0.14 -0.02 -0.04 4.32 4.21 3ii5A1 THR 507 HG23 0.02 0.03 -0.09 -0.04 1.22 1.14 3ii5A1 ARG 508 H 0.24 0.18 0.03 -0.55 8.46 8.36 3ii5A1 ARG 508 HA -0.03 0.16 0.63 -0.75 4.34 4.35 3ii5A1 ARG 508 HB2 0.09 0.01 0.08 -0.04 1.90 2.03 3ii5A1 ARG 508 HB3 0.00 -0.07 0.11 -0.04 1.80 1.80 3ii5A1 ARG 508 HG2 0.01 -0.00 0.07 -0.04 1.67 1.70 3ii5A1 ARG 508 HG3 0.03 0.17 -0.32 -0.04 1.67 1.51 3ii5A1 ARG 508 HD2 0.08 -0.00 -0.05 -0.04 3.22 3.20 3ii5A1 ARG 508 HD3 0.05 -0.08 -0.01 -0.04 3.22 3.14 3ii5A1 HIS 509 H -0.11 0.40 0.03 -0.55 8.41 8.19 3ii5A1 HIS 509 HA -0.33 0.13 0.73 -0.75 4.63 4.41 3ii5A1 HIS 509 HB2 -1.59 0.11 -0.24 -0.04 3.26 1.50 3ii5A1 HIS 509 HB3 -0.49 -0.02 -0.02 -0.04 3.20 2.63 3ii5A1 HIS 509 HD2 -0.41 0.10 0.06 -0.04 6.97 6.68 3ii5A1 HIS 509 HE1 -0.10 0.02 -0.09 -0.04 7.75 7.54 3ii5A1 VAL 510 H -0.64 0.17 0.15 -0.55 8.24 7.37 3ii5A1 VAL 510 HA -0.12 0.16 0.38 -0.75 4.13 3.79 3ii5A1 VAL 510 HB -0.10 0.03 0.09 -0.04 2.12 2.10 3ii5A1 VAL 510 HG13 -0.18 0.01 0.05 -0.04 0.97 0.81 3ii5A1 VAL 510 HG23 -0.23 0.00 -0.08 -0.04 0.95 0.60 3ii5A1 ASN 511 H 0.21 -0.02 -0.26 -0.55 8.53 7.91 3ii5A1 ASN 511 HA 0.04 0.56 0.86 -0.75 4.76 5.47 3ii5A1 ASN 511 HB2 0.27 -0.09 0.07 -0.04 2.88 3.09 3ii5A1 ASN 511 HB3 0.05 -0.01 0.17 -0.04 2.79 2.96 3ii5A1 ASN 511 HD21 0.01 -0.12 0.02 -0.04 7.03 6.90 3ii5A1 ASN 511 HD22 0.03 0.69 0.14 -0.04 7.74 8.55 3ii5A1 ILE 512 H 0.04 0.38 -0.45 -0.55 8.25 7.68 3ii5A1 ILE 512 HA 0.00 0.10 1.02 -0.75 4.18 4.55 3ii5A1 ILE 512 HB -0.02 0.01 0.04 -0.04 1.89 1.88 3ii5A1 ILE 512 HG12 -0.07 -0.21 -0.24 -0.04 1.49 0.94 3ii5A1 ILE 512 HG13 0.04 0.04 -0.08 -0.04 1.21 1.17 3ii5A1 ILE 512 HG23 -0.01 0.08 -0.06 -0.04 0.93 0.90 3ii5A1 ILE 512 HD13 -0.03 0.05 -0.07 -0.04 0.88 0.79 3ii5A1 LEU 513 H -0.00 0.72 0.16 -0.55 8.37 8.70 3ii5A1 LEU 513 HA -0.02 -0.06 0.31 -0.75 4.35 3.82 3ii5A1 LEU 513 HB2 0.04 0.02 -0.08 -0.04 1.64 1.57 3ii5A1 LEU 513 HB3 -0.01 -0.02 0.04 -0.04 1.64 1.60 3ii5A1 LEU 513 HG 0.01 0.07 -0.26 -0.04 1.64 1.42 3ii5A1 LEU 513 HD13 -0.00 -0.00 -0.12 -0.04 0.93 0.77 3ii5A1 LEU 513 HD23 0.13 -0.02 -0.14 -0.04 0.89 0.83 3ii5A1 LEU 514 H -0.05 0.02 0.15 -0.55 8.37 7.94 3ii5A1 LEU 514 HA -0.01 0.19 0.58 -0.75 4.35 4.35 3ii5A1 LEU 514 HB2 -0.05 0.05 0.12 -0.04 1.64 1.72 3ii5A1 LEU 514 HB3 -0.04 -0.17 0.21 -0.04 1.64 1.60 3ii5A1 LEU 514 HG -0.05 0.13 -0.36 -0.04 1.64 1.31 3ii5A1 LEU 514 HD13 -0.04 0.00 0.05 -0.04 0.93 0.90 3ii5A1 LEU 514 HD23 -0.01 -0.04 -0.00 -0.04 0.89 0.80 3ii5A1 PHE 515 H 0.09 0.28 0.24 -0.55 8.34 8.41 3ii5A1 PHE 515 HA -0.09 0.03 0.67 -0.75 4.62 4.48 3ii5A1 PHE 515 HB2 -0.13 -0.03 0.07 -0.04 3.15 3.02 3ii5A1 PHE 515 HB3 -0.19 0.15 0.08 -0.04 3.06 3.05 3ii5A1 PHE 515 HD2 -0.31 0.04 -0.09 -0.04 7.28 6.87 3ii5A1 PHE 515 HE2 -0.43 0.01 -0.12 -0.04 7.38 6.79 3ii5A1 PHE 515 HZ 0.21 -0.05 -0.13 -0.04 7.32 7.32 3ii5A1 MET 516 H -0.80 0.37 0.42 -0.55 8.47 7.91 3ii5A1 MET 516 HA -0.42 0.20 0.94 -0.75 4.52 4.48 3ii5A1 MET 516 HB2 -0.17 0.02 -0.25 -0.04 2.15 1.70 3ii5A1 MET 516 HB3 0.02 -0.02 -0.12 -0.04 2.03 1.86 3ii5A1 MET 516 HG2 0.01 0.04 -0.10 -0.04 2.63 2.54 3ii5A1 MET 516 HG3 -0.07 0.02 -0.46 -0.04 2.56 2.01 3ii5A1 MET 516 HE3 0.45 0.01 -0.13 -0.04 2.10 2.39 3ii5A1 GLY 517 H -0.99 0.27 0.39 -0.55 8.43 7.55 3ii5A1 GLY 517 HA2 -0.26 0.10 0.44 -0.51 4.01 3.77 3ii5A1 GLY 517 HA3 -0.33 0.13 0.53 -0.51 4.01 3.83 3ii5A1 TYR 518 H -0.33 0.61 0.40 -0.55 8.29 8.42 3ii5A1 TYR 518 HA 0.06 0.11 0.82 -0.75 4.56 4.80 3ii5A1 TYR 518 HB2 0.33 0.14 0.27 -0.04 3.06 3.76 3ii5A1 TYR 518 HB3 0.19 -0.03 -0.01 -0.04 2.98 3.09 3ii5A1 TYR 518 HD2 0.35 -0.00 -0.26 -0.04 7.15 7.19 3ii5A1 TYR 518 HE2 0.24 -0.02 -0.13 -0.04 6.85 6.90 3ii5A1 SER 519 H 0.38 0.65 0.43 -0.55 8.46 9.38 3ii5A1 SER 519 HA 0.13 0.01 0.53 -0.75 4.49 4.41 3ii5A1 SER 519 HB2 0.01 -0.19 0.20 -0.04 3.95 3.92 3ii5A1 SER 519 HB3 -0.06 0.26 0.10 -0.04 3.93 4.18 3ii5A1 THR 520 H 0.10 0.04 0.20 -0.55 8.28 8.06 3ii5A1 THR 520 HA -0.10 0.17 0.76 -0.75 4.39 4.47 3ii5A1 THR 520 HB -0.05 0.05 0.02 -0.04 4.32 4.31 3ii5A1 THR 520 HG23 0.06 -0.01 -0.15 -0.04 1.22 1.08 3ii5A1 LYS 521 H 0.02 -0.11 0.10 -0.55 8.42 7.88 3ii5A1 LYS 521 HA 0.00 0.04 0.26 -0.75 4.32 3.87 3ii5A1 PRO 522 HA -0.01 0.20 0.79 -0.51 4.44 4.90 3ii5A1 PRO 522 HB2 -0.01 0.03 -0.04 -0.04 2.28 2.21 3ii5A1 PRO 522 HB3 -0.01 0.02 0.07 -0.04 2.02 2.06 3ii5A1 PRO 522 HG2 -0.02 0.04 0.06 -0.04 2.03 2.07 3ii5A1 PRO 522 HG3 -0.01 0.00 0.05 -0.04 2.03 2.03 3ii5A1 PRO 522 HD2 -0.01 0.05 0.11 -0.04 3.68 3.79 3ii5A1 PRO 522 HD3 -0.01 -0.02 0.19 -0.04 3.65 3.77 3ii5A1 GLN 523 H -0.02 0.15 -0.02 -0.55 8.47 8.04 3ii5A1 GLN 523 HA -0.03 0.25 0.69 -0.75 4.36 4.51 3ii5A1 GLN 523 HB2 0.00 -0.04 -0.05 -0.04 2.15 2.02 3ii5A1 GLN 523 HB3 0.01 -0.08 0.00 -0.04 2.02 1.92 3ii5A1 GLN 523 HG2 0.01 -0.03 -0.08 -0.04 2.40 2.26 3ii5A1 GLN 523 HG3 -0.00 0.18 -0.29 -0.04 2.39 2.23 3ii5A1 GLN 523 HE21 -0.02 0.01 -0.05 -0.04 6.97 6.87 3ii5A1 GLN 523 HE22 -0.01 -0.05 -0.10 -0.04 7.69 7.49 3ii5A1 LEU 524 H -0.10 0.13 0.08 -0.55 8.37 7.94 3ii5A1 LEU 524 HA -0.30 0.22 0.73 -0.75 4.35 4.25 3ii5A1 LEU 524 HB2 -0.16 -0.08 0.08 -0.04 1.64 1.44 3ii5A1 LEU 524 HB3 -0.91 0.04 0.02 -0.04 1.64 0.75 3ii5A1 LEU 524 HG -0.22 0.01 0.05 -0.04 1.64 1.44 3ii5A1 LEU 524 HD13 -0.33 -0.01 -0.07 -0.04 0.93 0.48 3ii5A1 LEU 524 HD23 -0.58 0.02 0.01 -0.04 0.89 0.29 3ii5A1 ALA 525 H 0.21 0.54 0.40 -0.55 8.40 9.00 3ii5A1 ALA 525 HA 0.19 0.36 0.83 -0.75 4.34 4.97 3ii5A1 ALA 525 HB3 0.08 -0.03 -0.17 -0.04 1.41 1.24 3ii5A1 ILE 526 H 0.17 0.59 0.29 -0.55 8.25 8.75 3ii5A1 ILE 526 HA 0.20 0.18 1.13 -0.75 4.18 4.94 3ii5A1 ILE 526 HB 0.09 -0.03 0.12 -0.04 1.89 2.04 3ii5A1 ILE 526 HG12 -0.10 0.03 0.00 -0.04 1.49 1.38 3ii5A1 ILE 526 HG13 0.21 -0.10 -0.39 -0.04 1.21 0.88 3ii5A1 ILE 526 HG23 0.19 0.02 -0.06 -0.04 0.93 1.03 3ii5A1 ILE 526 HD13 -0.21 0.01 -0.05 -0.04 0.88 0.58 3ii5A1 VAL 527 H -0.02 0.97 0.42 -0.55 8.24 9.06 3ii5A1 VAL 527 HA -0.01 0.29 1.00 -0.75 4.13 4.65 3ii5A1 VAL 527 HB -0.31 -0.02 -0.04 -0.04 2.12 1.71 3ii5A1 VAL 527 HG13 -0.18 0.00 -0.26 -0.04 0.97 0.49 3ii5A1 VAL 527 HG23 -0.21 -0.03 -0.30 -0.04 0.95 0.37 3ii5A1 THR 528 H 0.03 0.63 0.36 -0.55 8.28 8.75 3ii5A1 THR 528 HA -0.06 0.17 1.02 -0.75 4.39 4.76 3ii5A1 THR 528 HB 0.02 0.06 0.03 -0.04 4.32 4.38 3ii5A1 THR 528 HG23 0.07 -0.03 -0.27 -0.04 1.22 0.95 3ii5A1 GLN 529 H -0.00 0.62 0.21 -0.55 8.47 8.75 3ii5A1 GLN 529 HA 0.09 0.08 0.54 -0.75 4.36 4.32 3ii5A1 GLN 529 HB2 -0.01 0.07 0.15 -0.04 2.15 2.32 3ii5A1 GLN 529 HB3 -0.04 -0.05 0.19 -0.04 2.02 2.08 3ii5A1 GLN 529 HG2 -0.17 -0.08 -0.54 -0.04 2.40 1.58 3ii5A1 GLN 529 HG3 -0.06 0.05 -0.05 -0.04 2.39 2.28 3ii5A1 GLN 529 HE21 -0.20 0.04 -0.02 -0.04 6.97 6.75 3ii5A1 GLN 529 HE22 -0.19 0.02 -0.02 -0.04 7.69 7.45 3ii5A1 TRP 530 H 0.26 0.25 0.12 -0.55 7.97 8.06 3ii5A1 TRP 530 HA -0.05 0.09 0.60 -0.75 4.62 4.52 3ii5A1 TRP 530 HB2 0.02 -0.03 -0.48 -0.04 3.23 2.70 3ii5A1 TRP 530 HB3 0.04 0.04 -0.02 -0.04 3.23 3.25 3ii5A1 TRP 530 HD1 0.06 -0.04 -0.19 -0.04 7.22 7.01 3ii5A1 TRP 530 HE1 0.03 -0.05 -0.17 -0.04 10.20 9.97 3ii5A1 TRP 530 HE3 -0.01 0.03 -0.24 -0.04 7.59 7.33 3ii5A1 TRP 530 HZ2 0.02 -0.03 -0.03 -0.04 7.44 7.35 3ii5A1 TRP 530 HZ3 -0.01 -0.00 -0.06 -0.04 7.13 7.02 3ii5A1 TRP 530 HH2 0.00 -0.01 -0.04 -0.04 7.19 7.11 3ii5A1 CYS 531 H -0.85 0.19 0.02 -0.55 8.50 7.30 3ii5A1 CYS 531 HA -0.13 0.12 0.60 -0.75 4.58 4.41 3ii5A1 CYS 531 HB2 -2.02 -0.03 -0.14 -0.04 2.97 0.75 3ii5A1 CYS 531 HB3 -0.86 -0.01 -0.14 -0.04 2.97 1.92 3ii5A1 GLU 532 H -0.02 0.20 0.13 -0.55 8.60 8.37 3ii5A1 GLU 532 HA -0.09 0.17 0.83 -0.75 4.29 4.45 3ii5A1 GLU 532 HB2 0.22 0.05 0.02 -0.04 2.09 2.33 3ii5A1 GLU 532 HB3 -0.08 -0.03 0.18 -0.04 1.99 2.03 3ii5A1 GLU 532 HG2 0.09 0.02 -0.00 -0.04 2.34 2.41 3ii5A1 GLU 532 HG3 0.05 -0.03 -0.19 -0.04 2.34 2.13 3ii5A1 GLY 533 H 0.12 0.31 0.15 -0.55 8.43 8.47 3ii5A1 GLY 533 HA2 0.05 0.04 0.31 -0.51 4.01 3.90 3ii5A1 GLY 533 HA3 0.08 0.15 0.89 -0.51 4.01 4.62 3ii5A1 SER 534 H -0.35 0.32 0.18 -0.55 8.46 8.06 3ii5A1 SER 534 HA -0.45 0.17 0.75 -0.75 4.49 4.19 3ii5A1 SER 534 HB2 -0.38 0.01 -0.02 -0.04 3.95 3.52 3ii5A1 SER 534 HB3 -0.40 -0.06 0.09 -0.04 3.93 3.53 3ii5A1 SER 535 H -0.26 0.13 0.16 -0.55 8.46 7.94 3ii5A1 SER 535 HA -0.25 0.16 0.61 -0.75 4.49 4.26 3ii5A1 SER 535 HB2 0.09 0.22 0.21 -0.04 3.95 4.43 3ii5A1 SER 535 HB3 -0.01 0.07 0.16 -0.04 3.93 4.11 3ii5A1 LEU 536 H 0.07 0.77 0.40 -0.55 8.37 9.06 3ii5A1 LEU 536 HA 0.10 0.07 0.45 -0.75 4.35 4.22 3ii5A1 LEU 536 HB2 0.02 0.08 0.11 -0.04 1.64 1.81 3ii5A1 LEU 536 HB3 0.10 -0.01 0.20 -0.04 1.64 1.89 3ii5A1 LEU 536 HG 0.06 -0.04 -0.19 -0.04 1.64 1.42 3ii5A1 LEU 536 HD13 -0.08 0.01 -0.02 -0.04 0.93 0.79 3ii5A1 LEU 536 HD23 0.02 -0.00 -0.08 -0.04 0.89 0.79 3ii5A1 TYR 537 H 0.26 0.42 -0.18 -0.55 8.29 8.24 3ii5A1 TYR 537 HA 0.21 0.09 0.31 -0.75 4.56 4.41 3ii5A1 TYR 537 HB2 0.16 -0.15 -0.37 -0.04 3.06 2.66 3ii5A1 TYR 537 HB3 0.13 -0.01 -0.09 -0.04 2.98 2.97 3ii5A1 TYR 537 HD2 0.27 -0.05 -0.18 -0.04 7.15 7.16 3ii5A1 TYR 537 HE2 0.18 0.04 -0.08 -0.04 6.85 6.94 3ii5A1 HIS 538 H 0.32 0.08 -0.45 -0.55 8.41 7.81 3ii5A1 HIS 538 HA 0.06 0.06 0.30 -0.75 4.63 4.29 3ii5A1 HIS 538 HB2 0.04 -0.08 0.09 -0.04 3.26 3.28 3ii5A1 HIS 538 HB3 -0.11 0.15 0.06 -0.04 3.20 3.25 3ii5A1 HIS 538 HD2 0.05 0.01 0.01 -0.04 6.97 6.99 3ii5A1 HIS 538 HE1 -0.10 0.05 -0.06 -0.04 7.75 7.59 3ii5A1 HIS 539 H 0.21 0.44 -0.14 -0.55 8.41 8.37 3ii5A1 HIS 539 HA -0.02 -0.03 0.39 -0.75 4.63 4.21 3ii5A1 HIS 539 HB2 0.14 0.11 0.13 -0.04 3.26 3.61 3ii5A1 HIS 539 HB3 0.14 0.03 -0.03 -0.04 3.20 3.30 3ii5A1 HIS 539 HD2 -0.03 0.33 -0.24 -0.04 6.97 6.98 3ii5A1 HIS 539 HE1 0.03 0.01 -0.02 -0.04 7.75 7.73 3ii5A1 LEU 540 H -0.06 0.48 -0.27 -0.55 8.37 7.97 3ii5A1 LEU 540 HA -0.14 0.14 0.34 -0.75 4.35 3.94 3ii5A1 LEU 540 HB2 -0.36 0.07 0.08 -0.04 1.64 1.39 3ii5A1 LEU 540 HB3 -1.29 0.02 -0.13 -0.04 1.64 0.19 3ii5A1 LEU 540 HG -0.15 0.09 -0.07 -0.04 1.64 1.47 3ii5A1 LEU 540 HD13 0.11 0.00 -0.05 -0.04 0.93 0.95 3ii5A1 LEU 540 HD23 -0.00 -0.04 -0.19 -0.04 0.89 0.62 3ii5A1 HIS 541 H -0.37 0.54 0.04 -0.55 8.41 8.08 3ii5A1 HIS 541 HA -0.14 0.31 0.92 -0.75 4.63 4.97 3ii5A1 HIS 541 HB2 -0.60 -0.04 -0.02 -0.04 3.26 2.56 3ii5A1 HIS 541 HB3 -0.21 -0.02 0.12 -0.04 3.20 3.05 3ii5A1 HIS 541 HD2 -0.61 -0.12 -0.01 -0.04 6.97 6.18 3ii5A1 HIS 541 HE1 -0.00 0.05 -0.57 -0.04 7.75 7.18 3ii5A1 ILE 542 H -0.23 0.26 0.00 -0.55 8.25 7.74 3ii5A1 ILE 542 HA -0.12 0.26 1.11 -0.75 4.18 4.67 3ii5A1 ILE 542 HB -0.58 0.04 0.20 -0.04 1.89 1.50 3ii5A1 ILE 542 HG12 -0.06 0.18 -0.18 -0.04 1.49 1.39 3ii5A1 ILE 542 HG13 -0.12 -0.07 -0.24 -0.04 1.21 0.73 3ii5A1 ILE 542 HG23 -0.24 -0.01 -0.08 -0.04 0.93 0.57 3ii5A1 ILE 542 HD13 0.15 -0.02 -0.04 -0.04 0.88 0.93 3ii5A1 ILE 543 H -0.30 0.45 0.20 -0.55 8.25 8.05 3ii5A1 ILE 543 HA -0.13 0.23 0.86 -0.75 4.18 4.38 3ii5A1 ILE 543 HB -0.10 0.01 0.13 -0.04 1.89 1.88 3ii5A1 ILE 543 HG12 -0.25 0.13 -0.02 -0.04 1.49 1.31 3ii5A1 ILE 543 HG13 -0.14 -0.04 -0.11 -0.04 1.21 0.88 3ii5A1 ILE 543 HG23 -0.20 -0.01 -0.10 -0.04 0.93 0.57 3ii5A1 ILE 543 HD13 -0.16 -0.02 -0.08 -0.04 0.88 0.58 3ii5A1 GLU 544 H -0.15 -0.07 -0.33 -0.55 8.60 7.50 3ii5A1 GLU 544 HA -0.12 0.25 0.33 -0.75 4.29 3.99 3ii5A1 GLU 544 HB2 -0.08 -0.04 -0.23 -0.04 2.09 1.71 3ii5A1 GLU 544 HB3 -0.08 -0.01 0.12 -0.04 1.99 1.98 3ii5A1 GLU 544 HG2 -0.06 0.27 0.06 -0.04 2.34 2.57 3ii5A1 GLU 544 HG3 -0.08 -0.13 -0.33 -0.04 2.34 1.75 3ii5A1 THR 545 H -0.13 0.17 -0.18 -0.55 8.28 7.60 3ii5A1 THR 545 HA -0.20 0.01 0.49 -0.75 4.39 3.94 3ii5A1 THR 545 HB -0.34 -0.06 0.01 -0.04 4.32 3.89 3ii5A1 THR 545 HG23 -0.83 -0.03 -0.25 -0.04 1.22 0.07 3ii5A1 LYS 546 H -0.22 0.11 0.16 -0.55 8.42 7.91 3ii5A1 LYS 546 HA -0.16 0.21 0.87 -0.75 4.32 4.49 3ii5A1 LYS 546 HB2 -0.10 -0.08 0.21 -0.04 1.87 1.86 3ii5A1 LYS 546 HB3 -0.07 0.00 0.04 -0.04 1.79 1.72 3ii5A1 LYS 546 HG2 -0.10 0.07 0.09 -0.04 1.46 1.48 3ii5A1 LYS 546 HG3 -0.06 -0.07 0.04 -0.04 1.46 1.33 3ii5A1 LYS 546 HD2 -0.06 -0.06 -0.01 -0.04 1.69 1.52 3ii5A1 LYS 546 HD3 -0.10 0.12 -0.31 -0.04 1.68 1.35 3ii5A1 LYS 546 HE2 -0.07 0.19 0.04 -0.04 2.99 3.11 3ii5A1 LYS 546 HE3 -0.05 -0.12 0.01 -0.04 2.99 2.79 3ii5A1 PHE 547 H -0.07 0.26 0.04 -0.55 8.34 8.02 3ii5A1 PHE 547 HA -0.03 0.07 0.60 -0.75 4.62 4.50 3ii5A1 PHE 547 HB2 -0.05 0.05 -0.01 -0.04 3.15 3.10 3ii5A1 PHE 547 HB3 -0.04 -0.07 -0.03 -0.04 3.06 2.88 3ii5A1 PHE 547 HD2 -0.06 0.03 -0.05 -0.04 7.28 7.16 3ii5A1 PHE 547 HE2 -0.13 0.01 -0.09 -0.04 7.38 7.13 3ii5A1 PHE 547 HZ -0.57 -0.05 -0.07 -0.04 7.32 6.58 3ii5A1 GLU 548 H 0.13 0.10 0.17 -0.55 8.60 8.46 3ii5A1 GLU 548 HA 0.04 0.20 0.64 -0.75 4.29 4.42 3ii5A1 GLU 548 HB2 0.04 -0.11 0.13 -0.04 2.09 2.11 3ii5A1 GLU 548 HB3 0.02 -0.01 0.15 -0.04 1.99 2.11 3ii5A1 GLU 548 HG2 0.02 0.10 0.02 -0.04 2.34 2.45 3ii5A1 GLU 548 HG3 0.04 0.03 0.11 -0.04 2.34 2.47 3ii5A1 MET 549 H 0.02 0.22 0.17 -0.55 8.47 8.33 3ii5A1 MET 549 HA 0.01 0.12 0.28 -0.75 4.52 4.18 3ii5A1 MET 549 HB2 0.00 0.05 0.11 -0.04 2.15 2.26 3ii5A1 MET 549 HB3 0.00 -0.02 0.13 -0.04 2.03 2.10 3ii5A1 MET 549 HG2 -0.00 0.25 0.02 -0.04 2.63 2.86 3ii5A1 MET 549 HG3 -0.00 -0.02 -0.14 -0.04 2.56 2.36 3ii5A1 MET 549 HE3 -0.01 0.03 -0.24 -0.04 2.10 1.84 3ii5A1 ILE 550 H 0.01 0.07 -0.20 -0.55 8.25 7.58 3ii5A1 ILE 550 HA -0.00 0.15 0.49 -0.75 4.18 4.06 3ii5A1 ILE 550 HB 0.01 -0.07 0.07 -0.04 1.89 1.86 3ii5A1 ILE 550 HG12 0.00 0.09 0.06 -0.04 1.49 1.60 3ii5A1 ILE 550 HG13 0.00 -0.05 0.04 -0.04 1.21 1.16 3ii5A1 ILE 550 HG23 0.00 0.02 -0.15 -0.04 0.93 0.76 3ii5A1 ILE 550 HD13 0.00 0.01 0.02 -0.04 0.88 0.88 3ii5A1 LYS 551 H 0.02 0.15 -0.29 -0.55 8.42 7.74 3ii5A1 LYS 551 HA -0.04 0.09 0.43 -0.75 4.32 4.05 3ii5A1 LYS 551 HB2 0.03 -0.00 0.09 -0.04 1.87 1.95 3ii5A1 LYS 551 HB3 0.07 0.05 0.16 -0.04 1.79 2.03 3ii5A1 LYS 551 HG2 0.10 -0.03 -0.05 -0.04 1.46 1.44 3ii5A1 LYS 551 HG3 -0.26 -0.02 -0.29 -0.04 1.46 0.85 3ii5A1 LYS 551 HD2 -0.08 -0.01 0.04 -0.04 1.69 1.60 3ii5A1 LYS 551 HD3 0.03 -0.00 0.03 -0.04 1.68 1.69 3ii5A1 LYS 551 HE2 0.01 -0.06 -0.05 -0.04 2.99 2.85 3ii5A1 LYS 551 HE3 -0.22 -0.04 -0.10 -0.04 2.99 2.60 3ii5A1 LEU 552 H -0.01 0.55 -0.12 -0.55 8.37 8.24 3ii5A1 LEU 552 HA -0.16 0.03 0.42 -0.75 4.35 3.88 3ii5A1 LEU 552 HB2 -0.01 0.05 0.06 -0.04 1.64 1.71 3ii5A1 LEU 552 HB3 -0.04 0.00 -0.11 -0.04 1.64 1.46 3ii5A1 LEU 552 HG 0.09 -0.02 -0.20 -0.04 1.64 1.46 3ii5A1 LEU 552 HD13 0.02 0.04 -0.08 -0.04 0.93 0.87 3ii5A1 LEU 552 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.84 3ii5A1 ILE 553 H -0.02 0.55 -0.16 -0.55 8.25 8.07 3ii5A1 ILE 553 HA -0.01 0.01 0.34 -0.75 4.18 3.77 3ii5A1 ILE 553 HB -0.01 0.12 0.13 -0.04 1.89 2.09 3ii5A1 ILE 553 HG12 -0.00 -0.07 0.03 -0.04 1.49 1.41 3ii5A1 ILE 553 HG13 -0.01 0.08 0.12 -0.04 1.21 1.36 3ii5A1 ILE 553 HG23 0.01 -0.02 -0.11 -0.04 0.93 0.78 3ii5A1 ILE 553 HD13 0.00 -0.01 -0.01 -0.04 0.88 0.81 3ii5A1 ASP 554 H -0.03 0.41 -0.33 -0.55 8.40 7.90 3ii5A1 ASP 554 HA -0.01 -0.01 0.42 -0.75 4.63 4.28 3ii5A1 ASP 554 HB2 -0.02 0.07 0.15 -0.04 2.71 2.87 3ii5A1 ASP 554 HB3 -0.06 0.16 0.22 -0.04 2.70 2.98 3ii5A1 ILE 555 H -0.10 0.66 -0.06 -0.55 8.25 8.19 3ii5A1 ILE 555 HA -0.06 -0.03 0.38 -0.75 4.18 3.71 3ii5A1 ILE 555 HB -0.16 0.18 0.11 -0.04 1.89 1.97 3ii5A1 ILE 555 HG12 -0.24 -0.06 -0.05 -0.04 1.49 1.10 3ii5A1 ILE 555 HG13 -0.24 0.19 0.08 -0.04 1.21 1.20 3ii5A1 ILE 555 HG23 -0.11 -0.03 -0.16 -0.04 0.93 0.59 3ii5A1 ILE 555 HD13 -0.72 -0.03 -0.10 -0.04 0.88 -0.02 3ii5A1 ALA 556 H -0.01 0.48 -0.42 -0.55 8.40 7.90 3ii5A1 ALA 556 HA 0.10 -0.01 0.45 -0.75 4.34 4.13 3ii5A1 ALA 556 HB3 0.05 0.05 0.06 -0.04 1.41 1.54 3ii5A1 ARG 557 H 0.05 0.58 -0.04 -0.55 8.46 8.50 3ii5A1 ARG 557 HA 0.08 -0.03 0.38 -0.75 4.34 4.02 3ii5A1 ARG 557 HB2 0.04 0.06 0.09 -0.04 1.90 2.05 3ii5A1 ARG 557 HB3 0.02 0.13 0.19 -0.04 1.80 2.11 3ii5A1 ARG 557 HG2 0.03 -0.08 -0.15 -0.04 1.67 1.43 3ii5A1 ARG 557 HG3 0.03 -0.03 0.01 -0.04 1.67 1.64 3ii5A1 ARG 557 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.16 3ii5A1 ARG 557 HD3 0.02 0.04 -0.03 -0.04 3.22 3.20 3ii5A1 GLN 558 H 0.02 0.64 -0.05 -0.55 8.47 8.54 3ii5A1 GLN 558 HA 0.03 -0.00 0.46 -0.75 4.36 4.09 3ii5A1 GLN 558 HB2 0.01 0.09 0.09 -0.04 2.15 2.30 3ii5A1 GLN 558 HB3 0.02 -0.04 0.09 -0.04 2.02 2.05 3ii5A1 GLN 558 HG2 0.01 -0.05 0.04 -0.04 2.40 2.36 3ii5A1 GLN 558 HG3 -0.00 0.25 0.02 -0.04 2.39 2.61 3ii5A1 GLN 558 HE21 -0.01 0.27 0.09 -0.04 6.97 7.27 3ii5A1 GLN 558 HE22 -0.02 -0.03 -0.06 -0.04 7.69 7.54 3ii5A1 THR 559 H 0.07 0.46 -0.36 -0.55 8.28 7.91 3ii5A1 THR 559 HA 0.02 0.01 0.42 -0.75 4.39 4.08 3ii5A1 THR 559 HB 0.34 0.16 0.15 -0.04 4.32 4.93 3ii5A1 THR 559 HG23 0.19 -0.04 -0.09 -0.04 1.22 1.25 3ii5A1 ALA 560 H 0.09 0.61 -0.10 -0.55 8.40 8.45 3ii5A1 ALA 560 HA -0.37 -0.03 0.40 -0.75 4.34 3.58 3ii5A1 ALA 560 HB3 0.01 0.03 0.07 -0.04 1.41 1.49 3ii5A1 GLN 561 H -0.03 0.68 -0.09 -0.55 8.47 8.48 3ii5A1 GLN 561 HA -0.06 -0.02 0.39 -0.75 4.36 3.91 3ii5A1 GLN 561 HB2 0.03 0.14 0.24 -0.04 2.15 2.52 3ii5A1 GLN 561 HB3 0.14 -0.05 -0.00 -0.04 2.02 2.06 3ii5A1 GLN 561 HG2 0.08 -0.04 0.03 -0.04 2.40 2.44 3ii5A1 GLN 561 HG3 0.02 -0.01 0.05 -0.04 2.39 2.41 3ii5A1 GLN 561 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.93 3ii5A1 GLN 561 HE22 0.08 0.00 0.05 -0.04 7.69 7.78 3ii5A1 GLY 562 H -0.10 0.59 -0.07 -0.55 8.43 8.30 3ii5A1 GLY 562 HA2 -0.49 -0.05 0.36 -0.51 4.01 3.32 3ii5A1 GLY 562 HA3 -0.17 0.14 0.27 -0.51 4.01 3.74 3ii5A1 MET 563 H -0.42 0.58 -0.16 -0.55 8.47 7.92 3ii5A1 MET 563 HA -0.54 -0.01 0.38 -0.75 4.52 3.60 3ii5A1 MET 563 HB2 -1.49 0.11 0.15 -0.04 2.15 0.88 3ii5A1 MET 563 HB3 -1.99 -0.10 0.02 -0.04 2.03 -0.07 3ii5A1 MET 563 HG2 -0.35 0.24 0.08 -0.04 2.63 2.56 3ii5A1 MET 563 HG3 -0.39 -0.05 -0.02 -0.04 2.56 2.05 3ii5A1 MET 563 HE3 -0.15 -0.03 0.05 -0.04 2.10 1.93 3ii5A1 ASP 564 H -0.54 0.84 -0.07 -0.55 8.40 8.09 3ii5A1 ASP 564 HA -0.29 -0.11 0.53 -0.75 4.63 4.00 3ii5A1 ASP 564 HB2 -0.13 0.03 0.05 -0.04 2.71 2.62 3ii5A1 ASP 564 HB3 -0.14 0.18 0.18 -0.04 2.70 2.88 3ii5A1 TYR 565 H -0.21 0.62 -0.07 -0.55 8.29 8.08 3ii5A1 TYR 565 HA -0.18 -0.01 0.36 -0.75 4.56 3.97 3ii5A1 TYR 565 HB2 -0.53 -0.04 0.12 -0.04 3.06 2.57 3ii5A1 TYR 565 HB3 -0.55 0.17 0.20 -0.04 2.98 2.76 3ii5A1 TYR 565 HD2 -0.10 -0.00 -0.08 -0.04 7.15 6.92 3ii5A1 TYR 565 HE2 -0.01 0.02 -0.02 -0.04 6.85 6.81 3ii5A1 LEU 566 H -0.20 0.56 -0.07 -0.55 8.37 8.11 3ii5A1 LEU 566 HA -0.16 0.07 0.33 -0.75 4.35 3.83 3ii5A1 LEU 566 HB2 -0.21 -0.01 0.17 -0.04 1.64 1.55 3ii5A1 LEU 566 HB3 -0.01 0.09 -0.01 -0.04 1.64 1.67 3ii5A1 LEU 566 HG -0.04 0.07 -0.05 -0.04 1.64 1.57 3ii5A1 LEU 566 HD13 0.02 -0.03 -0.10 -0.04 0.93 0.78 3ii5A1 LEU 566 HD23 0.01 0.00 -0.07 -0.04 0.89 0.79 3ii5A1 HIS 567 H -0.26 0.51 -0.13 -0.55 8.41 7.99 3ii5A1 HIS 567 HA -0.29 0.03 0.49 -0.75 4.63 4.10 3ii5A1 HIS 567 HB2 -0.42 0.14 0.25 -0.04 3.26 3.19 3ii5A1 HIS 567 HB3 -1.13 -0.09 0.06 -0.04 3.20 2.00 3ii5A1 HIS 567 HD2 -0.09 0.31 0.01 -0.04 6.97 7.15 3ii5A1 HIS 567 HE1 0.44 0.11 0.13 -0.04 7.75 8.38 3ii5A1 ALA 568 H -0.19 0.63 -0.03 -0.55 8.40 8.27 3ii5A1 ALA 568 HA -0.09 -0.03 0.46 -0.75 4.34 3.92 3ii5A1 ALA 568 HB3 -0.15 0.01 0.11 -0.04 1.41 1.35 3ii5A1 LYS 569 H -0.25 0.32 -0.53 -0.55 8.42 7.40 3ii5A1 LYS 569 HA -0.15 0.09 0.67 -0.75 4.32 4.17 3ii5A1 LYS 569 HB2 -0.57 0.10 0.08 -0.04 1.87 1.44 3ii5A1 LYS 569 HB3 -0.22 0.01 0.03 -0.04 1.79 1.57 3ii5A1 LYS 569 HG2 -0.19 0.11 0.05 -0.04 1.46 1.39 3ii5A1 LYS 569 HG3 -0.13 -0.03 0.14 -0.04 1.46 1.39 3ii5A1 LYS 569 HD2 -0.22 -0.03 -0.01 -0.04 1.69 1.39 3ii5A1 LYS 569 HD3 -0.55 -0.06 0.01 -0.04 1.68 1.04 3ii5A1 LYS 569 HE2 -0.00 0.27 0.11 -0.04 2.99 3.33 3ii5A1 LYS 569 HE3 -0.05 -0.04 0.07 -0.04 2.99 2.93 3ii5A1 SER 570 H -0.03 0.45 -0.56 -0.55 8.46 7.77 3ii5A1 SER 570 HA 0.18 0.02 0.32 -0.75 4.49 4.26 3ii5A1 SER 570 HB2 -0.01 0.22 -0.09 -0.04 3.95 4.04 3ii5A1 SER 570 HB3 0.03 -0.10 0.22 -0.04 3.93 4.03 3ii5A1 ILE 571 H 0.04 0.61 0.07 -0.55 8.25 8.43 3ii5A1 ILE 571 HA 0.02 0.15 0.92 -0.75 4.18 4.52 3ii5A1 ILE 571 HB -0.02 0.03 0.06 -0.04 1.89 1.92 3ii5A1 ILE 571 HG12 -0.06 -0.00 -0.12 -0.04 1.49 1.27 3ii5A1 ILE 571 HG13 -0.06 0.17 -0.49 -0.04 1.21 0.80 3ii5A1 ILE 571 HG23 -0.04 -0.04 -0.29 -0.04 0.93 0.52 3ii5A1 ILE 571 HD13 -0.08 -0.01 -0.07 -0.04 0.88 0.67 3ii5A1 ILE 572 H 0.05 0.26 0.01 -0.55 8.25 8.02 3ii5A1 ILE 572 HA 0.24 0.06 0.77 -0.75 4.18 4.50 3ii5A1 ILE 572 HB 0.02 0.07 0.01 -0.04 1.89 1.95 3ii5A1 ILE 572 HG12 0.08 -0.05 -0.23 -0.04 1.49 1.24 3ii5A1 ILE 572 HG13 0.07 0.07 -0.21 -0.04 1.21 1.10 3ii5A1 ILE 572 HG23 0.14 -0.04 -0.21 -0.04 0.93 0.78 3ii5A1 ILE 572 HD13 -0.17 0.00 -0.15 -0.04 0.88 0.52 3ii5A1 HIS 573 H 0.27 0.12 0.07 -0.55 8.41 8.33 3ii5A1 HIS 573 HA -0.03 0.17 0.23 -0.75 4.63 4.25 3ii5A1 HIS 573 HB2 0.01 0.10 0.08 -0.04 3.26 3.41 3ii5A1 HIS 573 HB3 0.05 -0.19 0.13 -0.04 3.20 3.15 3ii5A1 HIS 573 HD2 -0.09 0.04 -0.08 -0.04 6.97 6.79 3ii5A1 HIS 573 HE1 -0.12 0.03 -0.14 -0.04 7.75 7.48 3ii5A1 ARG 574 H 0.22 0.02 -0.02 -0.55 8.46 8.13 3ii5A1 ARG 574 HA 0.14 -0.04 0.25 -0.75 4.34 3.94 3ii5A1 ARG 574 HB2 -0.14 0.49 0.16 -0.04 1.90 2.38 3ii5A1 ARG 574 HB3 -0.36 -0.02 0.10 -0.04 1.80 1.47 3ii5A1 ARG 574 HG2 -0.35 -0.14 -0.11 -0.04 1.67 1.04 3ii5A1 ARG 574 HG3 -0.14 0.15 -0.48 -0.04 1.67 1.16 3ii5A1 ARG 574 HD2 -0.35 0.08 -0.07 -0.04 3.22 2.84 3ii5A1 ARG 574 HD3 -1.13 -0.03 -0.03 -0.04 3.22 1.99 3ii5A1 ASP 575 H 0.44 0.01 -0.49 -0.55 8.40 7.82 3ii5A1 ASP 575 HA 0.09 0.18 0.53 -0.75 4.63 4.67 3ii5A1 ASP 575 HB2 0.06 0.12 -0.32 -0.04 2.71 2.54 3ii5A1 ASP 575 HB3 0.12 -0.02 0.03 -0.04 2.70 2.79 3ii5A1 LEU 576 H -0.07 0.00 0.02 -0.55 8.37 7.78 3ii5A1 LEU 576 HA -0.56 0.10 0.54 -0.75 4.35 3.68 3ii5A1 LEU 576 HB2 -0.25 -0.04 0.12 -0.04 1.64 1.42 3ii5A1 LEU 576 HB3 0.00 0.00 0.06 -0.04 1.64 1.67 3ii5A1 LEU 576 HG -0.02 -0.01 -0.27 -0.04 1.64 1.30 3ii5A1 LEU 576 HD13 -0.19 -0.00 0.01 -0.04 0.93 0.70 3ii5A1 LEU 576 HD23 0.19 0.01 -0.06 -0.04 0.89 0.99 3ii5A1 LYS 577 H -0.32 0.29 0.19 -0.55 8.42 8.03 3ii5A1 LYS 577 HA -0.97 0.14 0.28 -0.75 4.32 3.01 3ii5A1 LYS 577 HB2 -2.61 -0.11 0.10 -0.04 1.87 -0.80 3ii5A1 LYS 577 HB3 -1.77 0.30 0.17 -0.04 1.79 0.45 3ii5A1 LYS 577 HG2 -0.45 0.34 -0.37 -0.04 1.46 0.94 3ii5A1 LYS 577 HG3 -0.52 -0.30 -0.11 -0.04 1.46 0.49 3ii5A1 LYS 577 HD2 -0.87 -0.06 -0.03 -0.04 1.69 0.69 3ii5A1 LYS 577 HD3 -0.46 0.09 -0.06 -0.04 1.68 1.21 3ii5A1 LYS 577 HE2 -0.14 0.12 -0.02 -0.04 2.99 2.91 3ii5A1 LYS 577 HE3 -0.21 -0.09 -0.06 -0.04 2.99 2.59 3ii5A1 SER 578 H -0.10 0.26 0.09 -0.55 8.46 8.16 3ii5A1 SER 578 HA 0.07 0.13 0.27 -0.75 4.49 4.22 3ii5A1 SER 578 HB2 0.26 -0.06 -0.08 -0.04 3.95 4.03 3ii5A1 SER 578 HB3 0.33 0.13 0.04 -0.04 3.93 4.40 3ii5A1 ASN 579 H -0.22 0.10 -0.39 -0.55 8.53 7.47 3ii5A1 ASN 579 HA 0.06 -0.02 0.52 -0.75 4.76 4.57 3ii5A1 ASN 579 HB2 -0.24 0.01 -0.01 -0.04 2.88 2.61 3ii5A1 ASN 579 HB3 -0.08 0.06 -0.06 -0.04 2.79 2.67 3ii5A1 ASN 579 HD21 -1.20 0.07 -0.04 -0.04 7.03 5.81 3ii5A1 ASN 579 HD22 -0.24 0.01 0.01 -0.04 7.74 7.48 3ii5A1 ASN 580 H -0.10 0.41 -0.15 -0.55 8.53 8.14 3ii5A1 ASN 580 HA 0.35 0.09 0.58 -0.75 4.76 5.03 3ii5A1 ASN 580 HB2 -0.16 -0.03 0.22 -0.04 2.88 2.87 3ii5A1 ASN 580 HB3 -0.12 0.34 0.32 -0.04 2.79 3.28 3ii5A1 ASN 580 HD21 -0.03 -0.10 0.04 -0.04 7.03 6.90 3ii5A1 ASN 580 HD22 -0.06 0.39 0.13 -0.04 7.74 8.16 3ii5A1 ILE 581 H 0.14 0.24 -0.60 -0.55 8.25 7.49 3ii5A1 ILE 581 HA 0.15 0.28 0.95 -0.75 4.18 4.81 3ii5A1 ILE 581 HB 0.07 -0.08 0.16 -0.04 1.89 1.99 3ii5A1 ILE 581 HG12 0.02 0.09 -0.09 -0.04 1.49 1.47 3ii5A1 ILE 581 HG13 -0.01 -0.01 -0.36 -0.04 1.21 0.79 3ii5A1 ILE 581 HG23 0.05 0.01 -0.22 -0.04 0.93 0.72 3ii5A1 ILE 581 HD13 0.05 -0.02 -0.15 -0.04 0.88 0.72 3ii5A1 PHE 582 H 0.36 0.79 0.19 -0.55 8.34 9.13 3ii5A1 PHE 582 HA 0.04 0.04 0.73 -0.75 4.62 4.69 3ii5A1 PHE 582 HB2 0.02 0.03 -0.06 -0.04 3.15 3.09 3ii5A1 PHE 582 HB3 0.04 -0.01 -0.01 -0.04 3.06 3.04 3ii5A1 PHE 582 HD2 -0.20 -0.02 -0.43 -0.04 7.28 6.59 3ii5A1 PHE 582 HE2 -0.19 0.02 -0.57 -0.04 7.38 6.60 3ii5A1 PHE 582 HZ -0.23 0.16 -0.68 -0.04 7.32 6.53 3ii5A1 LEU 583 H -0.45 0.57 0.15 -0.55 8.37 8.09 3ii5A1 LEU 583 HA 0.00 0.20 0.61 -0.75 4.35 4.41 3ii5A1 LEU 583 HB2 -0.22 0.09 0.19 -0.04 1.64 1.66 3ii5A1 LEU 583 HB3 -0.16 -0.09 -0.03 -0.04 1.64 1.32 3ii5A1 LEU 583 HG -0.16 -0.02 -0.15 -0.04 1.64 1.26 3ii5A1 LEU 583 HD13 -0.50 0.01 -0.10 -0.04 0.93 0.29 3ii5A1 LEU 583 HD23 -0.13 0.03 -0.26 -0.04 0.89 0.49 3ii5A1 HIS 584 H 0.29 0.72 -0.01 -0.55 8.41 8.86 3ii5A1 HIS 584 HA 0.31 0.02 0.32 -0.75 4.63 4.52 3ii5A1 HIS 584 HB2 0.12 0.03 0.02 -0.04 3.26 3.39 3ii5A1 HIS 584 HB3 0.07 -0.01 0.17 -0.04 3.20 3.39 3ii5A1 HIS 584 HD2 0.03 -0.01 -0.05 -0.04 6.97 6.90 3ii5A1 HIS 584 HE1 -0.04 0.28 0.23 -0.04 7.75 8.18 3ii5A1 GLU 585 H -0.05 0.92 0.50 -0.55 8.60 9.42 3ii5A1 GLU 585 HA -0.05 0.03 0.38 -0.75 4.29 3.90 3ii5A1 GLU 585 HB2 -0.15 0.09 -0.09 -0.04 2.09 1.90 3ii5A1 GLU 585 HB3 -0.07 -0.00 0.21 -0.04 1.99 2.10 3ii5A1 GLU 585 HG2 -0.11 -0.00 0.06 -0.04 2.34 2.24 3ii5A1 GLU 585 HG3 -0.44 0.01 0.09 -0.04 2.34 1.96 3ii5A1 ASP 586 H 0.01 0.42 -0.26 -0.55 8.40 8.02 3ii5A1 ASP 586 HA -0.05 -0.02 0.16 -0.75 4.63 3.96 3ii5A1 ASP 586 HB2 0.03 0.18 -0.06 -0.04 2.71 2.82 3ii5A1 ASP 586 HB3 0.06 -0.03 0.14 -0.04 2.70 2.83 3ii5A1 LEU 587 H 0.01 0.21 -0.61 -0.55 8.37 7.44 3ii5A1 LEU 587 HA -0.02 0.12 0.80 -0.75 4.35 4.50 3ii5A1 LEU 587 HB2 0.00 0.18 -0.22 -0.04 1.64 1.56 3ii5A1 LEU 587 HB3 0.02 -0.04 -0.03 -0.04 1.64 1.54 3ii5A1 LEU 587 HG -0.00 -0.05 0.06 -0.04 1.64 1.60 3ii5A1 LEU 587 HD13 0.01 0.05 -0.03 -0.04 0.93 0.91 3ii5A1 LEU 587 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.79 3ii5A1 THR 588 H 0.07 0.47 0.11 -0.55 8.28 8.38 3ii5A1 THR 588 HA 0.03 0.11 0.68 -0.75 4.39 4.46 3ii5A1 THR 588 HB 0.17 -0.02 0.13 -0.04 4.32 4.56 3ii5A1 THR 588 HG23 0.04 -0.00 -0.22 -0.04 1.22 1.00 3ii5A1 VAL 589 H 0.02 0.13 0.14 -0.55 8.24 7.99 3ii5A1 VAL 589 HA 0.06 0.19 0.64 -0.75 4.13 4.26 3ii5A1 VAL 589 HB 0.02 -0.06 0.07 -0.04 2.12 2.11 3ii5A1 VAL 589 HG13 0.04 -0.01 -0.32 -0.04 0.97 0.64 3ii5A1 VAL 589 HG23 -0.02 0.04 -0.02 -0.04 0.95 0.91 3ii5A1 LYS 590 H 0.15 0.65 0.30 -0.55 8.42 8.96 3ii5A1 LYS 590 HA 0.05 0.23 0.63 -0.75 4.32 4.48 3ii5A1 LYS 590 HB2 0.18 -0.14 0.08 -0.04 1.87 1.95 3ii5A1 LYS 590 HB3 0.06 -0.01 -0.17 -0.04 1.79 1.63 3ii5A1 LYS 590 HG2 0.07 0.04 -0.35 -0.04 1.46 1.18 3ii5A1 LYS 590 HG3 -0.11 -0.10 -0.14 -0.04 1.46 1.07 3ii5A1 LYS 590 HD2 -0.09 -0.10 -0.21 -0.04 1.69 1.25 3ii5A1 LYS 590 HD3 -0.01 0.18 -0.18 -0.04 1.68 1.62 3ii5A1 LYS 590 HE2 -0.03 -0.05 -0.15 -0.04 2.99 2.72 3ii5A1 LYS 590 HE3 -0.27 -0.13 -0.08 -0.04 2.99 2.47 3ii5A1 ILE 591 H 0.03 0.79 0.20 -0.55 8.25 8.72 3ii5A1 ILE 591 HA 0.05 0.19 0.99 -0.75 4.18 4.66 3ii5A1 ILE 591 HB -0.01 0.02 0.21 -0.04 1.89 2.06 3ii5A1 ILE 591 HG12 -0.01 -0.05 0.05 -0.04 1.49 1.43 3ii5A1 ILE 591 HG13 0.01 0.05 0.02 -0.04 1.21 1.24 3ii5A1 ILE 591 HG23 0.01 -0.00 -0.02 -0.04 0.93 0.88 3ii5A1 ILE 591 HD13 -0.09 -0.01 0.04 -0.04 0.88 0.77 3ii5A1 GLY 592 H -0.16 0.57 0.33 -0.55 8.43 8.62 3ii5A1 GLY 592 HA2 -0.21 0.15 0.45 -0.51 4.01 3.89 3ii5A1 GLY 592 HA3 -0.61 0.01 0.29 -0.51 4.01 3.19 3ii5A1 ASP 593 H -0.44 0.26 0.02 -0.55 8.40 7.70 3ii5A1 ASP 593 HA -0.23 0.10 0.76 -0.75 4.63 4.51 3ii5A1 ASP 593 HB2 -0.30 0.04 -0.05 -0.04 2.71 2.36 3ii5A1 ASP 593 HB3 -0.18 0.07 0.16 -0.04 2.70 2.70 3ii5A1 PHE 594 H -0.17 0.14 -0.06 -0.55 8.34 7.69 3ii5A1 PHE 594 HA -0.00 0.24 0.42 -0.75 4.62 4.53 3ii5A1 PHE 594 HB2 0.00 -0.01 -0.06 -0.04 3.15 3.05 3ii5A1 PHE 594 HB3 0.00 0.03 0.06 -0.04 3.06 3.11 3ii5A1 PHE 594 HD2 0.01 0.13 -0.09 -0.04 7.28 7.29 3ii5A1 PHE 594 HE2 0.02 0.01 -0.25 -0.04 7.38 7.11 3ii5A1 PHE 594 HZ -0.01 0.05 -0.23 -0.04 7.32 7.09 3ii5A1 GLY 595 H 0.02 0.08 -0.38 -0.55 8.43 7.61 3ii5A1 GLY 595 HA2 0.06 0.05 0.55 -0.51 4.01 4.15 3ii5A1 GLY 595 HA3 0.04 -0.03 0.25 -0.51 4.01 3.76 3ii5A1 LEU 596 H 0.05 0.13 0.11 -0.55 8.37 8.11 3ii5A1 LEU 596 HA 0.09 0.34 0.66 -0.75 4.35 4.68 3ii5A1 LEU 596 HB2 0.03 -0.04 0.02 -0.04 1.64 1.60 3ii5A1 LEU 596 HB3 0.04 0.07 0.02 -0.04 1.64 1.73 3ii5A1 LEU 596 HG 0.05 0.05 -0.21 -0.04 1.64 1.49 3ii5A1 LEU 596 HD13 0.00 0.04 -0.38 -0.04 0.93 0.56 3ii5A1 LEU 596 HD23 0.06 0.05 -0.32 -0.04 0.89 0.65 3ii5A1 ALA 597 H 0.10 -0.01 -0.46 -0.55 8.40 7.47 3ii5A1 ALA 597 HA 0.21 0.13 0.95 -0.75 4.34 4.87 3ii5A1 ALA 597 HB3 0.09 -0.03 0.04 -0.04 1.41 1.47 3ii5A1 THR 598 H 0.10 -0.03 0.02 -0.55 8.28 7.81 3ii5A1 THR 598 HA 0.10 -0.08 0.03 -0.75 4.39 3.68 3ii5A1 THR 598 HB 0.02 0.14 -0.14 -0.04 4.32 4.29 3ii5A1 THR 598 HG23 0.06 -0.02 0.01 -0.04 1.22 1.22 3ii5A1 VAL 599 H -0.02 0.07 0.14 -0.55 8.24 7.88 3ii5A1 VAL 599 HA -0.13 0.22 0.65 -0.75 4.13 4.12 3ii5A1 VAL 599 HB -0.27 -0.04 0.06 -0.04 2.12 1.82 3ii5A1 VAL 599 HG13 -0.20 -0.01 0.07 -0.04 0.97 0.78 3ii5A1 VAL 599 HG23 -0.73 0.05 -0.14 -0.04 0.95 0.09 3ii5A1 GLN 611 HA 0.04 0.03 0.18 -0.75 4.36 3.86 3ii5A1 LEU 612 H 0.06 0.16 0.06 -0.55 8.37 8.10 3ii5A1 LEU 612 HA 0.09 0.03 0.35 -0.75 4.35 4.07 3ii5A1 SER 613 H 0.07 0.04 0.21 -0.55 8.46 8.24 3ii5A1 SER 613 HA 0.06 0.21 0.94 -0.75 4.49 4.95 3ii5A1 SER 613 HB2 0.06 -0.07 0.01 -0.04 3.95 3.91 3ii5A1 SER 613 HB3 0.07 -0.26 0.21 -0.04 3.93 3.90 3ii5A1 GLY 614 H 0.08 -0.04 0.07 -0.55 8.43 7.99 3ii5A1 GLY 614 HA2 0.11 0.00 0.38 -0.51 4.01 3.99 3ii5A1 GLY 614 HA3 0.11 0.29 0.74 -0.51 4.01 4.64 3ii5A1 SER 615 H 0.17 0.23 0.12 -0.55 8.46 8.43 3ii5A1 SER 615 HA 0.21 0.17 0.79 -0.75 4.49 4.91 3ii5A1 SER 615 HB2 0.20 0.01 0.12 -0.04 3.95 4.24 3ii5A1 SER 615 HB3 0.51 -0.01 0.17 -0.04 3.93 4.56 3ii5A1 ILE 616 H 0.16 0.24 -0.04 -0.55 8.25 8.06 3ii5A1 ILE 616 HA 0.18 0.15 0.38 -0.75 4.18 4.13 3ii5A1 ILE 616 HB 0.09 0.08 -0.00 -0.04 1.89 2.02 3ii5A1 ILE 616 HG12 0.09 0.06 -0.02 -0.04 1.49 1.58 3ii5A1 ILE 616 HG13 0.11 -0.13 0.01 -0.04 1.21 1.16 3ii5A1 ILE 616 HG23 0.09 0.03 -0.10 -0.04 0.93 0.91 3ii5A1 ILE 616 HD13 0.07 0.02 -0.11 -0.04 0.88 0.82 3ii5A1 LEU 617 H 0.14 -0.00 -0.33 -0.55 8.37 7.63 3ii5A1 LEU 617 HA -0.06 0.15 0.36 -0.75 4.35 4.05 3ii5A1 LEU 617 HB2 -1.20 -0.07 -0.02 -0.04 1.64 0.32 3ii5A1 LEU 617 HB3 -0.80 0.06 0.03 -0.04 1.64 0.89 3ii5A1 LEU 617 HG -0.06 -0.14 0.01 -0.04 1.64 1.41 3ii5A1 LEU 617 HD13 -0.29 0.01 -0.02 -0.04 0.93 0.59 3ii5A1 LEU 617 HD23 -0.04 0.04 -0.09 -0.04 0.89 0.77 3ii5A1 TRP 618 H 0.50 0.13 -0.35 -0.55 7.97 7.71 3ii5A1 TRP 618 HA 0.09 0.21 0.67 -0.75 4.62 4.83 3ii5A1 TRP 618 HB2 0.10 0.04 0.04 -0.04 3.23 3.37 3ii5A1 TRP 618 HB3 0.11 -0.02 0.17 -0.04 3.23 3.45 3ii5A1 TRP 618 HD1 0.03 0.28 0.06 -0.04 7.22 7.55 3ii5A1 TRP 618 HE1 0.07 -0.02 -0.10 -0.04 10.20 10.10 3ii5A1 TRP 618 HE3 0.07 0.11 -0.05 -0.04 7.59 7.68 3ii5A1 TRP 618 HZ2 0.19 0.00 -0.01 -0.04 7.44 7.58 3ii5A1 TRP 618 HZ3 0.06 -0.02 -0.00 -0.04 7.13 7.13 3ii5A1 TRP 618 HH2 0.17 0.04 -0.02 -0.04 7.19 7.34 3ii5A1 MET 619 H 0.27 0.22 -0.53 -0.55 8.47 7.88 3ii5A1 MET 619 HA 0.23 -0.01 0.44 -0.75 4.52 4.42 3ii5A1 MET 619 HB2 0.19 -0.12 0.11 -0.04 2.15 2.28 3ii5A1 MET 619 HB3 0.09 0.08 0.01 -0.04 2.03 2.17 3ii5A1 MET 619 HG2 0.03 -0.03 -0.13 -0.04 2.63 2.45 3ii5A1 MET 619 HG3 0.15 -0.02 -0.02 -0.04 2.56 2.64 3ii5A1 MET 619 HE3 0.17 -0.02 -0.17 -0.04 2.10 2.04 3ii5A1 ALA 620 H 0.03 0.05 0.20 -0.55 8.40 8.13 3ii5A1 ALA 620 HA -1.35 0.27 0.50 -0.75 4.34 3.01 3ii5A1 ALA 620 HB3 -0.26 0.01 0.15 -0.04 1.41 1.26 3ii5A1 PRO 621 HA -0.17 0.07 0.30 -0.51 4.44 4.13 3ii5A1 PRO 621 HB2 -0.16 0.01 0.15 -0.04 2.28 2.23 3ii5A1 PRO 621 HB3 -0.15 0.15 0.13 -0.04 2.02 2.12 3ii5A1 PRO 621 HG2 -0.18 0.08 0.17 -0.04 2.03 2.06 3ii5A1 PRO 621 HG3 -0.17 0.14 0.14 -0.04 2.03 2.10 3ii5A1 PRO 621 HD2 -0.69 0.11 0.20 -0.04 3.68 3.26 3ii5A1 PRO 621 HD3 -0.87 0.21 0.20 -0.04 3.65 3.15 3ii5A1 GLU 622 H -0.17 0.11 -0.21 -0.55 8.60 7.78 3ii5A1 GLU 622 HA -0.11 0.13 0.45 -0.75 4.29 4.00 3ii5A1 GLU 622 HB2 -0.10 0.06 0.08 -0.04 2.09 2.09 3ii5A1 GLU 622 HB3 -0.10 0.00 0.12 -0.04 1.99 1.97 3ii5A1 GLU 622 HG2 -0.14 -0.06 -0.04 -0.04 2.34 2.06 3ii5A1 GLU 622 HG3 -0.10 0.10 0.03 -0.04 2.34 2.33 3ii5A1 VAL 623 H -0.16 0.30 -0.19 -0.55 8.24 7.63 3ii5A1 VAL 623 HA -0.26 0.09 0.54 -0.75 4.13 3.74 3ii5A1 VAL 623 HB -0.10 0.06 0.06 -0.04 2.12 2.10 3ii5A1 VAL 623 HG13 -0.30 0.01 -0.05 -0.04 0.97 0.58 3ii5A1 VAL 623 HG23 -0.23 -0.03 -0.01 -0.04 0.95 0.64 3ii5A1 ILE 624 H -0.10 0.51 -0.12 -0.55 8.25 7.98 3ii5A1 ILE 624 HA -0.02 -0.01 0.39 -0.75 4.18 3.78 3ii5A1 ILE 624 HB -0.09 0.15 0.02 -0.04 1.89 1.93 3ii5A1 ILE 624 HG12 -0.02 -0.10 -0.17 -0.04 1.49 1.16 3ii5A1 ILE 624 HG13 -0.04 0.08 -0.20 -0.04 1.21 1.02 3ii5A1 ILE 624 HG23 -0.05 -0.03 -0.05 -0.04 0.93 0.76 3ii5A1 ILE 624 HD13 0.02 -0.02 0.00 -0.04 0.88 0.85 3ii5A1 ARG 625 H -0.09 0.11 -0.80 -0.55 8.46 7.13 3ii5A1 ARG 625 HA -0.04 0.13 0.53 -0.75 4.34 4.20 3ii5A1 ARG 625 HB2 -0.09 0.04 0.13 -0.04 1.90 1.94 3ii5A1 ARG 625 HB3 -0.06 -0.10 0.04 -0.04 1.80 1.63 3ii5A1 ARG 625 HG2 -0.07 -0.07 -0.05 -0.04 1.67 1.44 3ii5A1 ARG 625 HG3 -0.10 0.06 0.03 -0.04 1.67 1.62 3ii5A1 ARG 625 HD2 -0.07 -0.11 0.00 -0.04 3.22 3.00 3ii5A1 ARG 625 HD3 -0.11 0.33 0.06 -0.04 3.22 3.46 3ii5A1 MET 626 H -0.07 0.28 -0.26 -0.55 8.47 7.87 3ii5A1 MET 626 HA -0.07 0.07 0.32 -0.75 4.52 4.09 3ii5A1 MET 626 HB2 -0.02 0.00 -0.11 -0.04 2.15 1.98 3ii5A1 MET 626 HB3 -0.02 -0.04 0.14 -0.04 2.03 2.07 3ii5A1 MET 626 HG2 -0.02 0.09 -0.11 -0.04 2.63 2.55 3ii5A1 MET 626 HG3 -0.00 -0.09 -0.01 -0.04 2.56 2.41 3ii5A1 MET 626 HE3 -0.01 0.02 0.03 -0.04 2.10 2.09 3ii5A1 GLN 627 H -0.06 0.14 -0.16 -0.55 8.47 7.84 3ii5A1 GLN 627 HA -0.03 0.11 0.87 -0.75 4.36 4.56 3ii5A1 GLN 627 HB2 -0.04 -0.06 -0.05 -0.04 2.15 1.96 3ii5A1 GLN 627 HB3 -0.03 -0.03 0.09 -0.04 2.02 2.01 3ii5A1 GLN 627 HG2 -0.04 -0.04 -0.00 -0.04 2.40 2.27 3ii5A1 GLN 627 HG3 -0.04 0.25 -0.14 -0.04 2.39 2.41 3ii5A1 GLN 627 HE21 -0.07 -0.08 0.04 -0.04 6.97 6.82 3ii5A1 GLN 627 HE22 -0.06 -0.00 0.01 -0.04 7.69 7.59 3ii5A1 ASP 628 H -0.02 0.07 0.00 -0.55 8.40 7.90 3ii5A1 ASP 628 HA -0.02 -0.06 0.34 -0.75 4.63 4.14 3ii5A1 ASP 628 HB2 -0.04 0.57 0.59 -0.04 2.71 3.79 3ii5A1 ASP 628 HB3 -0.03 -0.08 -0.25 -0.04 2.70 2.30 3ii5A1 LYS 629 H -0.01 0.08 0.08 -0.55 8.42 8.02 3ii5A1 LYS 629 HA 0.00 0.13 0.49 -0.75 4.32 4.19 3ii5A1 LYS 629 HB2 0.00 -0.03 0.10 -0.04 1.87 1.90 3ii5A1 LYS 629 HB3 0.01 0.04 0.05 -0.04 1.79 1.85 3ii5A1 LYS 629 HG2 -0.00 0.04 0.04 -0.04 1.46 1.50 3ii5A1 LYS 629 HG3 -0.01 -0.08 0.08 -0.04 1.46 1.42 3ii5A1 LYS 629 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.68 3ii5A1 LYS 629 HD3 -0.00 0.02 0.02 -0.04 1.68 1.68 3ii5A1 LYS 629 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.95 3ii5A1 LYS 629 HE3 -0.01 0.00 0.02 -0.04 2.99 2.96 3ii5A1 ASN 630 H -0.00 0.03 -0.12 -0.55 8.53 7.89 3ii5A1 ASN 630 HA 0.08 0.27 1.00 -0.75 4.76 5.35 3ii5A1 ASN 630 HB2 0.03 -0.02 -0.03 -0.04 2.88 2.82 3ii5A1 ASN 630 HB3 0.00 -0.01 0.17 -0.04 2.79 2.91 3ii5A1 ASN 630 HD21 0.02 0.00 -0.02 -0.04 7.03 6.99 3ii5A1 ASN 630 HD22 -0.00 -0.03 0.00 -0.04 7.74 7.68 3ii5A1 PRO 631 HA -0.09 0.12 0.55 -0.51 4.44 4.50 3ii5A1 PRO 631 HB2 -0.34 -0.13 -0.18 -0.04 2.28 1.59 3ii5A1 PRO 631 HB3 -0.16 0.16 -0.03 -0.04 2.02 1.96 3ii5A1 PRO 631 HG2 -0.25 0.02 0.04 -0.04 2.03 1.80 3ii5A1 PRO 631 HG3 -0.11 0.24 -0.18 -0.04 2.03 1.93 3ii5A1 PRO 631 HD2 -0.17 -0.01 0.18 -0.04 3.68 3.64 3ii5A1 PRO 631 HD3 -0.02 0.52 -0.27 -0.04 3.65 3.85 3ii5A1 TYR 632 H 0.06 0.11 -0.12 -0.55 8.29 7.79 3ii5A1 TYR 632 HA 0.01 -0.00 0.54 -0.75 4.56 4.35 3ii5A1 TYR 632 HB2 -0.02 0.04 0.04 -0.04 3.06 3.08 3ii5A1 TYR 632 HB3 0.02 -0.05 -0.01 -0.04 2.98 2.90 3ii5A1 TYR 632 HD2 0.03 -0.05 0.05 -0.04 7.15 7.13 3ii5A1 TYR 632 HE2 0.03 0.07 0.04 -0.04 6.85 6.95 3ii5A1 SER 633 H 0.13 0.13 0.26 -0.55 8.46 8.43 3ii5A1 SER 633 HA -0.15 0.24 0.59 -0.75 4.49 4.41 3ii5A1 SER 633 HB2 -0.10 -0.08 0.17 -0.04 3.95 3.90 3ii5A1 SER 633 HB3 -0.06 0.29 -0.25 -0.04 3.93 3.87 3ii5A1 PHE 634 H -0.24 0.27 0.17 -0.55 8.34 7.99 3ii5A1 PHE 634 HA -0.19 0.10 0.58 -0.75 4.62 4.35 3ii5A1 PHE 634 HB2 -0.04 0.04 0.14 -0.04 3.15 3.25 3ii5A1 PHE 634 HB3 0.03 0.00 0.10 -0.04 3.06 3.15 3ii5A1 PHE 634 HD2 -0.42 -0.03 -0.01 -0.04 7.28 6.77 3ii5A1 PHE 634 HE2 -0.16 0.05 -0.13 -0.04 7.38 7.09 3ii5A1 PHE 634 HZ -0.09 0.12 0.01 -0.04 7.32 7.32 3ii5A1 GLN 635 H 0.11 0.09 -0.10 -0.55 8.47 8.03 3ii5A1 GLN 635 HA 0.13 0.22 0.52 -0.75 4.36 4.48 3ii5A1 GLN 635 HB2 0.05 -0.10 0.05 -0.04 2.15 2.12 3ii5A1 GLN 635 HB3 0.07 0.16 0.05 -0.04 2.02 2.27 3ii5A1 GLN 635 HG2 0.04 0.32 0.02 -0.04 2.40 2.75 3ii5A1 GLN 635 HG3 0.07 0.08 -0.08 -0.04 2.39 2.42 3ii5A1 GLN 635 HE21 0.04 -0.04 -0.01 -0.04 6.97 6.91 3ii5A1 GLN 635 HE22 0.04 0.19 -0.03 -0.04 7.69 7.85 3ii5A1 SER 636 H 0.11 0.03 -0.20 -0.55 8.46 7.85 3ii5A1 SER 636 HA 0.13 0.14 0.55 -0.75 4.49 4.55 3ii5A1 SER 636 HB2 0.07 0.02 0.15 -0.04 3.95 4.15 3ii5A1 SER 636 HB3 0.04 0.13 0.20 -0.04 3.93 4.26 3ii5A1 ASP 637 H 0.28 0.36 -0.25 -0.55 8.40 8.24 3ii5A1 ASP 637 HA 0.30 -0.02 0.58 -0.75 4.63 4.73 3ii5A1 ASP 637 HB2 0.51 0.17 0.24 -0.04 2.71 3.59 3ii5A1 ASP 637 HB3 0.51 0.02 0.03 -0.04 2.70 3.22 3ii5A1 VAL 638 H 0.26 0.33 -0.18 -0.55 8.24 8.10 3ii5A1 VAL 638 HA 0.07 -0.05 0.46 -0.75 4.13 3.85 3ii5A1 VAL 638 HB 0.08 0.11 0.26 -0.04 2.12 2.53 3ii5A1 VAL 638 HG13 -0.03 0.05 0.01 -0.04 0.97 0.95 3ii5A1 VAL 638 HG23 -0.29 0.12 0.09 -0.04 0.95 0.83 3ii5A1 TYR 639 H 0.31 0.24 -0.43 -0.55 8.29 7.86 3ii5A1 TYR 639 HA 0.10 0.28 0.53 -0.75 4.56 4.72 3ii5A1 TYR 639 HB2 0.07 0.08 0.14 -0.04 3.06 3.31 3ii5A1 TYR 639 HB3 0.12 0.04 0.21 -0.04 2.98 3.31 3ii5A1 TYR 639 HD2 0.07 0.18 -0.24 -0.04 7.15 7.12 3ii5A1 TYR 639 HE2 0.02 0.17 -0.26 -0.04 6.85 6.73 3ii5A1 ALA 640 H 0.36 0.38 0.05 -0.55 8.40 8.65 3ii5A1 ALA 640 HA 0.38 0.11 0.54 -0.75 4.34 4.62 3ii5A1 ALA 640 HB3 0.28 0.05 0.12 -0.04 1.41 1.81 3ii5A1 PHE 641 H 0.37 0.53 -0.32 -0.55 8.34 8.37 3ii5A1 PHE 641 HA 0.14 -0.08 0.35 -0.75 4.62 4.28 3ii5A1 PHE 641 HB2 0.28 -0.02 0.05 -0.04 3.15 3.42 3ii5A1 PHE 641 HB3 0.13 0.21 0.07 -0.04 3.06 3.43 3ii5A1 PHE 641 HD2 0.06 0.05 -0.12 -0.04 7.28 7.23 3ii5A1 PHE 641 HE2 0.06 0.02 -0.09 -0.04 7.38 7.32 3ii5A1 PHE 641 HZ 0.08 0.03 -0.08 -0.04 7.32 7.31 3ii5A1 GLY 642 H 0.10 0.41 -0.42 -0.55 8.43 7.97 3ii5A1 GLY 642 HA2 -0.12 -0.03 0.43 -0.51 4.01 3.77 3ii5A1 GLY 642 HA3 -0.13 0.17 0.25 -0.51 4.01 3.78 3ii5A1 ILE 643 H -0.10 0.50 -0.25 -0.55 8.25 7.85 3ii5A1 ILE 643 HA -0.19 0.04 0.50 -0.75 4.18 3.77 3ii5A1 ILE 643 HB 0.11 0.12 0.15 -0.04 1.89 2.23 3ii5A1 ILE 643 HG12 -0.46 0.19 0.02 -0.04 1.49 1.20 3ii5A1 ILE 643 HG13 -0.27 0.17 0.14 -0.04 1.21 1.21 3ii5A1 ILE 643 HG23 -0.73 -0.05 -0.14 -0.04 0.93 -0.04 3ii5A1 ILE 643 HD13 -0.44 -0.03 -0.01 -0.04 0.88 0.35 3ii5A1 VAL 644 H 0.13 0.49 -0.15 -0.55 8.24 8.15 3ii5A1 VAL 644 HA 0.27 -0.08 0.37 -0.75 4.13 3.94 3ii5A1 VAL 644 HB -0.10 0.18 0.12 -0.04 2.12 2.29 3ii5A1 VAL 644 HG13 0.01 -0.02 -0.20 -0.04 0.97 0.73 3ii5A1 VAL 644 HG23 0.21 0.01 -0.11 -0.04 0.95 1.01 3ii5A1 LEU 645 H -0.31 0.68 -0.16 -0.55 8.37 8.04 3ii5A1 LEU 645 HA -0.17 -0.03 0.40 -0.75 4.35 3.80 3ii5A1 LEU 645 HB2 -0.19 0.26 0.14 -0.04 1.64 1.81 3ii5A1 LEU 645 HB3 -0.12 -0.05 -0.07 -0.04 1.64 1.37 3ii5A1 LEU 645 HG -0.92 0.12 0.00 -0.04 1.64 0.81 3ii5A1 LEU 645 HD13 -0.06 -0.00 -0.06 -0.04 0.93 0.76 3ii5A1 LEU 645 HD23 -0.18 -0.03 -0.03 -0.04 0.89 0.61 3ii5A1 TYR 646 H 0.03 0.45 -0.32 -0.55 8.29 7.91 3ii5A1 TYR 646 HA -0.08 -0.02 0.33 -0.75 4.56 4.04 3ii5A1 TYR 646 HB2 -0.15 0.08 0.12 -0.04 3.06 3.07 3ii5A1 TYR 646 HB3 -0.15 0.23 0.19 -0.04 2.98 3.21 3ii5A1 TYR 646 HD2 -0.13 0.07 -0.16 -0.04 7.15 6.90 3ii5A1 TYR 646 HE2 -0.12 0.04 -0.47 -0.04 6.85 6.25 3ii5A1 GLU 647 H 0.12 0.52 -0.11 -0.55 8.60 8.59 3ii5A1 GLU 647 HA 0.06 0.20 0.39 -0.75 4.29 4.19 3ii5A1 GLU 647 HB2 0.16 0.09 0.07 -0.04 2.09 2.37 3ii5A1 GLU 647 HB3 0.26 -0.08 -0.08 -0.04 1.99 2.05 3ii5A1 GLU 647 HG2 0.19 0.08 0.01 -0.04 2.34 2.59 3ii5A1 GLU 647 HG3 0.22 0.31 0.05 -0.04 2.34 2.88 3ii5A1 LEU 648 H -0.01 0.52 -0.24 -0.55 8.37 8.09 3ii5A1 LEU 648 HA -0.02 0.00 0.41 -0.75 4.35 3.99 3ii5A1 LEU 648 HB2 -0.06 0.16 0.14 -0.04 1.64 1.83 3ii5A1 LEU 648 HB3 -0.05 -0.08 -0.05 -0.04 1.64 1.42 3ii5A1 LEU 648 HG -0.02 0.03 -0.04 -0.04 1.64 1.57 3ii5A1 LEU 648 HD13 -0.07 -0.01 -0.16 -0.04 0.93 0.64 3ii5A1 LEU 648 HD23 -0.08 -0.02 -0.04 -0.04 0.89 0.71 3ii5A1 MET 649 H -0.11 0.54 -0.17 -0.55 8.47 8.19 3ii5A1 MET 649 HA -0.06 0.08 0.47 -0.75 4.52 4.26 3ii5A1 MET 649 HB2 -0.12 0.08 0.03 -0.04 2.15 2.09 3ii5A1 MET 649 HB3 -0.08 -0.09 0.11 -0.04 2.03 1.94 3ii5A1 MET 649 HG2 -0.07 0.15 -0.03 -0.04 2.63 2.64 3ii5A1 MET 649 HG3 -0.05 -0.05 -0.10 -0.04 2.56 2.32 3ii5A1 MET 649 HE3 -0.04 0.04 -0.35 -0.04 2.10 1.72 3ii5A1 THR 650 H -0.19 0.16 -0.23 -0.55 8.28 7.47 3ii5A1 THR 650 HA -0.15 0.21 0.98 -0.75 4.39 4.68 3ii5A1 THR 650 HB -0.26 0.01 0.01 -0.04 4.32 4.05 3ii5A1 THR 650 HG23 -0.65 0.03 -0.36 -0.04 1.22 0.19 3ii5A1 GLY 651 H -0.09 0.38 0.08 -0.55 8.43 8.26 3ii5A1 GLY 651 HA2 -0.04 0.06 0.38 -0.51 4.01 3.91 3ii5A1 GLY 651 HA3 -0.04 0.09 0.63 -0.51 4.01 4.18 3ii5A1 GLN 652 H -0.06 0.07 -0.12 -0.55 8.47 7.81 3ii5A1 GLN 652 HA 0.11 0.22 0.92 -0.75 4.36 4.86 3ii5A1 GLN 652 HB2 -0.05 -0.05 -0.18 -0.04 2.15 1.83 3ii5A1 GLN 652 HB3 0.00 -0.02 -0.01 -0.04 2.02 1.95 3ii5A1 GLN 652 HG2 -0.00 0.14 -0.46 -0.04 2.40 2.03 3ii5A1 GLN 652 HG3 -0.06 0.15 -0.28 -0.04 2.39 2.17 3ii5A1 GLN 652 HE21 -0.00 -0.05 -0.02 -0.04 6.97 6.85 3ii5A1 GLN 652 HE22 -0.00 0.01 -0.00 -0.04 7.69 7.66 3ii5A1 LEU 653 H -0.11 0.15 0.10 -0.55 8.37 7.97 3ii5A1 LEU 653 HA -0.14 0.14 0.74 -0.75 4.35 4.33 3ii5A1 LEU 653 HB2 -0.18 -0.01 0.07 -0.04 1.64 1.48 3ii5A1 LEU 653 HB3 -0.23 0.10 -0.04 -0.04 1.64 1.44 3ii5A1 LEU 653 HG -0.90 0.01 -0.08 -0.04 1.64 0.63 3ii5A1 LEU 653 HD13 -0.10 -0.00 -0.02 -0.04 0.93 0.77 3ii5A1 LEU 653 HD23 -0.13 -0.01 -0.02 -0.04 0.89 0.69 3ii5A1 PRO 654 HA -0.42 -0.02 0.43 -0.51 4.44 3.92 3ii5A1 PRO 654 HB2 -2.00 0.05 -0.06 -0.04 2.28 0.24 3ii5A1 PRO 654 HB3 -1.10 0.04 0.09 -0.04 2.02 1.02 3ii5A1 PRO 654 HG2 -0.68 -0.04 0.06 -0.04 2.03 1.34 3ii5A1 PRO 654 HG3 -0.74 0.17 0.06 -0.04 2.03 1.47 3ii5A1 PRO 654 HD2 -0.45 0.01 0.20 -0.04 3.68 3.41 3ii5A1 PRO 654 HD3 -0.27 0.21 0.12 -0.04 3.65 3.67 3ii5A1 TYR 655 H -0.16 0.09 0.15 -0.55 8.29 7.82 3ii5A1 TYR 655 HA -0.04 -0.02 0.31 -0.75 4.56 4.06 3ii5A1 TYR 655 HB2 -0.06 0.16 0.04 -0.04 3.06 3.16 3ii5A1 TYR 655 HB3 -0.04 -0.04 0.07 -0.04 2.98 2.93 3ii5A1 TYR 655 HD2 -0.09 -0.01 -0.13 -0.04 7.15 6.89 3ii5A1 TYR 655 HE2 -0.11 0.04 -0.31 -0.04 6.85 6.43 3ii5A1 SER 656 H 0.01 0.16 -0.13 -0.55 8.46 7.95 3ii5A1 SER 656 HA 0.01 0.12 0.36 -0.75 4.49 4.23 3ii5A1 SER 656 HB2 0.00 0.01 0.01 -0.04 3.95 3.93 3ii5A1 SER 656 HB3 -0.01 0.08 0.07 -0.04 3.93 4.02 3ii5A1 ASN 657 H 0.06 -0.03 -0.38 -0.55 8.53 7.62 3ii5A1 ASN 657 HA 0.03 0.20 0.48 -0.75 4.76 4.72 3ii5A1 ASN 657 HB2 0.02 0.02 0.11 -0.04 2.88 2.99 3ii5A1 ASN 657 HB3 0.03 0.00 -0.01 -0.04 2.79 2.77 3ii5A1 ASN 657 HD21 0.03 0.00 -0.05 -0.04 7.03 6.98 3ii5A1 ASN 657 HD22 0.02 0.02 -0.02 -0.04 7.74 7.73 3ii5A1 ILE 658 H 0.06 0.47 -0.42 -0.55 8.25 7.80 3ii5A1 ILE 658 HA 0.02 0.14 0.92 -0.75 4.18 4.51 3ii5A1 ILE 658 HB 0.05 0.11 0.09 -0.04 1.89 2.10 3ii5A1 ILE 658 HG12 0.01 0.05 -0.06 -0.04 1.49 1.44 3ii5A1 ILE 658 HG13 0.03 -0.10 -0.29 -0.04 1.21 0.81 3ii5A1 ILE 658 HG23 0.00 -0.05 -0.13 -0.04 0.93 0.71 3ii5A1 ILE 658 HD13 -0.07 0.00 -0.08 -0.04 0.88 0.70 3ii5A1 ASN 659 H 0.02 0.15 0.06 -0.55 8.53 8.22 3ii5A1 ASN 659 HA 0.03 0.29 0.75 -0.75 4.76 5.08 3ii5A1 ASN 659 HB2 0.02 -0.00 0.16 -0.04 2.88 3.02 3ii5A1 ASN 659 HB3 0.02 0.08 -0.05 -0.04 2.79 2.80 3ii5A1 ASN 659 HD21 0.01 -0.00 -0.01 -0.04 7.03 6.99 3ii5A1 ASN 659 HD22 0.01 0.04 -0.01 -0.04 7.74 7.74 3ii5A1 ASN 660 H 0.02 0.14 -0.28 -0.55 8.53 7.87 3ii5A1 ASN 660 HA 0.02 0.22 1.02 -0.75 4.76 5.28 3ii5A1 ASN 660 HB2 0.02 0.10 -0.08 -0.04 2.88 2.87 3ii5A1 ASN 660 HB3 0.02 -0.02 0.11 -0.04 2.79 2.86 3ii5A1 ASN 660 HD21 0.01 0.03 0.00 -0.04 7.03 7.03 3ii5A1 ASN 660 HD22 0.01 0.08 -0.00 -0.04 7.74 7.79 3ii5A1 ARG 661 H 0.03 0.27 0.11 -0.55 8.46 8.32 3ii5A1 ARG 661 HA 0.04 0.11 0.29 -0.75 4.34 4.02 3ii5A1 ARG 661 HB2 0.04 0.07 0.09 -0.04 1.90 2.06 3ii5A1 ARG 661 HB3 0.04 0.00 0.13 -0.04 1.80 1.92 3ii5A1 ARG 661 HG2 0.05 0.03 -0.17 -0.04 1.67 1.54 3ii5A1 ARG 661 HG3 0.05 -0.03 0.02 -0.04 1.67 1.67 3ii5A1 ARG 661 HD2 0.06 -0.02 0.01 -0.04 3.22 3.23 3ii5A1 ARG 661 HD3 0.05 0.01 0.01 -0.04 3.22 3.25 3ii5A1 ASP 662 H 0.03 0.10 -0.10 -0.55 8.40 7.88 3ii5A1 ASP 662 HA 0.04 0.14 0.44 -0.75 4.63 4.49 3ii5A1 ASP 662 HB2 0.01 -0.03 0.03 -0.04 2.71 2.69 3ii5A1 ASP 662 HB3 0.01 0.07 0.02 -0.04 2.70 2.76 3ii5A1 GLN 663 H 0.04 0.13 -0.35 -0.55 8.47 7.74 3ii5A1 GLN 663 HA 0.15 0.11 0.51 -0.75 4.36 4.37 3ii5A1 GLN 663 HB2 0.03 0.07 0.08 -0.04 2.15 2.29 3ii5A1 GLN 663 HB3 0.07 0.03 -0.03 -0.04 2.02 2.05 3ii5A1 GLN 663 HG2 0.03 -0.07 -0.04 -0.04 2.40 2.27 3ii5A1 GLN 663 HG3 0.04 0.03 -0.01 -0.04 2.39 2.41 3ii5A1 GLN 663 HE21 -0.12 0.05 -0.05 -0.04 6.97 6.81 3ii5A1 GLN 663 HE22 -0.03 -0.04 -0.10 -0.04 7.69 7.48 3ii5A1 ILE 664 H 0.01 0.36 -0.12 -0.55 8.25 7.95 3ii5A1 ILE 664 HA -0.14 0.04 0.45 -0.75 4.18 3.78 3ii5A1 ILE 664 HB 0.01 0.07 0.09 -0.04 1.89 2.01 3ii5A1 ILE 664 HG12 -0.13 -0.02 -0.04 -0.04 1.49 1.26 3ii5A1 ILE 664 HG13 -0.02 -0.00 -0.03 -0.04 1.21 1.12 3ii5A1 ILE 664 HG23 -0.09 0.01 -0.20 -0.04 0.93 0.60 3ii5A1 ILE 664 HD13 0.07 0.02 -0.12 -0.04 0.88 0.81 3ii5A1 ILE 665 H 0.03 0.43 -0.18 -0.55 8.25 7.97 3ii5A1 ILE 665 HA -0.00 0.06 0.37 -0.75 4.18 3.86 3ii5A1 ILE 665 HB 0.05 0.04 0.17 -0.04 1.89 2.11 3ii5A1 ILE 665 HG12 0.04 -0.02 0.01 -0.04 1.49 1.48 3ii5A1 ILE 665 HG13 0.04 0.09 0.09 -0.04 1.21 1.39 3ii5A1 ILE 665 HG23 0.03 0.01 -0.10 -0.04 0.93 0.83 3ii5A1 ILE 665 HD13 0.04 -0.03 -0.06 -0.04 0.88 0.80 3ii5A1 PHE 666 H 0.16 0.54 -0.05 -0.55 8.34 8.44 3ii5A1 PHE 666 HA -0.06 0.07 0.38 -0.75 4.62 4.26 3ii5A1 PHE 666 HB2 -0.02 0.01 0.13 -0.04 3.15 3.23 3ii5A1 PHE 666 HB3 -0.02 -0.01 0.19 -0.04 3.06 3.18 3ii5A1 PHE 666 HD2 -0.00 0.01 -0.01 -0.04 7.28 7.24 3ii5A1 PHE 666 HE2 0.07 -0.00 -0.04 -0.04 7.38 7.37 3ii5A1 PHE 666 HZ 0.13 -0.00 -0.03 -0.04 7.32 7.38 3ii5A1 MET 667 H -0.02 0.63 -0.23 -0.55 8.47 8.30 3ii5A1 MET 667 HA -0.53 0.01 0.34 -0.75 4.52 3.58 3ii5A1 MET 667 HB2 -0.06 0.34 0.16 -0.04 2.15 2.55 3ii5A1 MET 667 HB3 -0.11 -0.06 -0.10 -0.04 2.03 1.71 3ii5A1 MET 667 HG2 0.14 -0.04 -0.05 -0.04 2.63 2.64 3ii5A1 MET 667 HG3 0.09 -0.03 -0.03 -0.04 2.56 2.55 3ii5A1 MET 667 HE3 -0.05 0.00 -0.12 -0.04 2.10 1.90 3ii5A1 VAL 668 H -0.17 0.69 -0.11 -0.55 8.24 8.11 3ii5A1 VAL 668 HA -0.16 0.11 0.55 -0.75 4.13 3.88 3ii5A1 VAL 668 HB -0.09 0.12 0.16 -0.04 2.12 2.27 3ii5A1 VAL 668 HG13 -0.06 0.02 -0.17 -0.04 0.97 0.72 3ii5A1 VAL 668 HG23 -0.15 -0.01 -0.03 -0.04 0.95 0.72 3ii5A1 GLY 669 H -0.17 0.53 -0.12 -0.55 8.43 8.13 3ii5A1 GLY 669 HA2 -0.15 0.03 0.42 -0.51 4.01 3.80 3ii5A1 GLY 669 HA3 -0.14 0.08 0.25 -0.51 4.01 3.69 3ii5A1 ARG 670 H -0.46 0.32 -0.27 -0.55 8.46 7.49 3ii5A1 ARG 670 HA -0.37 0.10 0.65 -0.75 4.34 3.97 3ii5A1 ARG 670 HB2 -0.88 0.12 0.11 -0.04 1.90 1.21 3ii5A1 ARG 670 HB3 -1.44 -0.09 0.05 -0.04 1.80 0.28 3ii5A1 ARG 670 HG2 -0.95 -0.07 0.02 -0.04 1.67 0.63 3ii5A1 ARG 670 HG3 -0.62 0.00 0.15 -0.04 1.67 1.16 3ii5A1 ARG 670 HD2 -0.19 0.05 0.03 -0.04 3.22 3.07 3ii5A1 ARG 670 HD3 -0.12 -0.02 0.01 -0.04 3.22 3.05 3ii5A1 GLY 671 H -0.33 0.27 -0.46 -0.55 8.43 7.36 3ii5A1 GLY 671 HA2 -0.14 0.11 0.32 -0.51 4.01 3.79 3ii5A1 GLY 671 HA3 -0.15 0.06 0.49 -0.51 4.01 3.89 3ii5A1 TYR 672 H -0.44 0.22 -0.09 -0.55 8.29 7.43 3ii5A1 TYR 672 HA -0.08 0.06 0.34 -0.75 4.56 4.12 3ii5A1 TYR 672 HB2 -0.17 -0.04 0.04 -0.04 3.06 2.85 3ii5A1 TYR 672 HB3 -0.09 -0.06 0.04 -0.04 2.98 2.83 3ii5A1 TYR 672 HD2 -0.16 -0.01 -0.10 -0.04 7.15 6.83 3ii5A1 TYR 672 HE2 -0.09 -0.02 -0.03 -0.04 6.85 6.67 3ii5A1 LEU 673 H -0.08 0.33 -0.28 -0.55 8.37 7.79 3ii5A1 LEU 673 HA -0.04 0.16 0.89 -0.75 4.35 4.60 3ii5A1 LEU 673 HB2 -0.13 -0.04 -0.21 -0.04 1.64 1.22 3ii5A1 LEU 673 HB3 -0.23 -0.01 -0.25 -0.04 1.64 1.11 3ii5A1 LEU 673 HG -0.57 0.03 -0.31 -0.04 1.64 0.75 3ii5A1 LEU 673 HD13 -0.09 -0.04 -0.01 -0.04 0.93 0.75 3ii5A1 LEU 673 HD23 -0.64 -0.01 -0.09 -0.04 0.89 0.10 3ii5A1 SER 674 H 0.02 0.25 0.13 -0.55 8.46 8.31 3ii5A1 SER 674 HA 0.12 0.15 0.52 -0.75 4.49 4.53 3ii5A1 SER 674 HB2 0.05 0.05 0.08 -0.04 3.95 4.08 3ii5A1 SER 674 HB3 0.03 0.13 -0.16 -0.04 3.93 3.90 3ii5A1 PRO 675 HA -0.21 -0.12 0.33 -0.51 4.44 3.94 3ii5A1 PRO 675 HB2 -0.31 0.03 -0.08 -0.04 2.28 1.88 3ii5A1 PRO 675 HB3 -1.17 0.00 0.01 -0.04 2.02 0.82 3ii5A1 PRO 675 HG2 -0.30 0.10 0.02 -0.04 2.03 1.82 3ii5A1 PRO 675 HG3 -0.45 0.04 0.06 -0.04 2.03 1.64 3ii5A1 PRO 675 HD2 -0.01 0.17 0.15 -0.04 3.68 3.96 3ii5A1 PRO 675 HD3 0.12 0.18 0.17 -0.04 3.65 4.08 3ii5A1 ASP 676 H -0.00 0.03 0.15 -0.55 8.40 8.03 3ii5A1 ASP 676 HA 0.06 0.15 0.66 -0.75 4.63 4.74 3ii5A1 ASP 676 HB2 0.07 0.04 0.15 -0.04 2.71 2.93 3ii5A1 ASP 676 HB3 0.12 -0.01 0.21 -0.04 2.70 2.98 3ii5A1 LEU 677 H 0.06 0.32 0.18 -0.55 8.37 8.39 3ii5A1 LEU 677 HA 0.18 0.09 0.20 -0.75 4.35 4.06 3ii5A1 LEU 677 HB2 0.04 -0.00 0.07 -0.04 1.64 1.71 3ii5A1 LEU 677 HB3 0.05 0.01 0.05 -0.04 1.64 1.70 3ii5A1 LEU 677 HG 0.04 0.14 -0.01 -0.04 1.64 1.77 3ii5A1 LEU 677 HD13 0.03 0.00 -0.03 -0.04 0.93 0.89 3ii5A1 LEU 677 HD23 0.10 -0.01 -0.14 -0.04 0.89 0.80 3ii5A1 SER 678 H 0.05 0.04 -0.45 -0.55 8.46 7.55 3ii5A1 SER 678 HA 0.01 0.15 0.45 -0.75 4.49 4.35 3ii5A1 SER 678 HB2 0.01 0.04 0.11 -0.04 3.95 4.07 3ii5A1 SER 678 HB3 0.02 -0.04 0.04 -0.04 3.93 3.92 3ii5A1 LYS 679 H 0.03 0.28 -0.52 -0.55 8.42 7.67 3ii5A1 LYS 679 HA -0.02 0.14 0.62 -0.75 4.32 4.30 3ii5A1 LYS 679 HB2 -0.07 0.06 -0.01 -0.04 1.87 1.81 3ii5A1 LYS 679 HB3 -0.06 -0.00 0.10 -0.04 1.79 1.79 3ii5A1 LYS 679 HG2 0.02 0.01 -0.07 -0.04 1.46 1.37 3ii5A1 LYS 679 HG3 0.06 -0.05 -0.06 -0.04 1.46 1.37 3ii5A1 LYS 679 HD2 0.08 -0.10 0.01 -0.04 1.69 1.64 3ii5A1 LYS 679 HD3 0.14 0.01 -0.00 -0.04 1.68 1.79 3ii5A1 LYS 679 HE2 -0.01 0.07 -0.01 -0.04 2.99 2.99 3ii5A1 LYS 679 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 3ii5A1 VAL 680 H -0.04 0.19 -0.35 -0.55 8.24 7.50 3ii5A1 VAL 680 HA -0.12 0.16 0.44 -0.75 4.13 3.85 3ii5A1 VAL 680 HB -0.05 -0.00 0.02 -0.04 2.12 2.05 3ii5A1 VAL 680 HG13 -0.05 -0.01 -0.01 -0.04 0.97 0.86 3ii5A1 VAL 680 HG23 -0.02 0.01 0.01 -0.04 0.95 0.92 3ii5A1 ARG 681 H -0.07 0.58 0.36 -0.55 8.46 8.78 3ii5A1 ARG 681 HA -0.03 0.03 0.40 -0.75 4.34 3.98 3ii5A1 ARG 681 HB2 -0.03 -0.04 0.08 -0.04 1.90 1.86 3ii5A1 ARG 681 HB3 -0.03 -0.17 0.10 -0.04 1.80 1.66 3ii5A1 ARG 681 HG2 -0.04 -0.03 0.08 -0.04 1.67 1.65 3ii5A1 ARG 681 HG3 -0.06 0.30 0.20 -0.04 1.67 2.06 3ii5A1 ARG 681 HD2 -0.03 -0.02 -0.03 -0.04 3.22 3.09 3ii5A1 ARG 681 HD3 -0.02 -0.10 -0.01 -0.04 3.22 3.04 3ii5A1 SER 682 H -0.02 0.10 0.19 -0.55 8.46 8.19 3ii5A1 SER 682 HA -0.01 0.18 0.45 -0.75 4.49 4.35 3ii5A1 SER 682 HB2 -0.01 0.01 0.04 -0.04 3.95 3.95 3ii5A1 SER 682 HB3 -0.01 0.05 0.14 -0.04 3.93 4.07 3ii5A1 ASN 683 H -0.01 0.04 -0.10 -0.55 8.53 7.91 3ii5A1 ASN 683 HA -0.01 0.10 0.34 -0.75 4.76 4.44 3ii5A1 ASN 683 HB2 -0.01 -0.01 0.15 -0.04 2.88 2.97 3ii5A1 ASN 683 HB3 -0.01 -0.02 0.09 -0.04 2.79 2.81 3ii5A1 ASN 683 HD21 -0.00 0.01 0.00 -0.04 7.03 7.00 3ii5A1 ASN 683 HD22 -0.00 -0.05 0.05 -0.04 7.74 7.69 3ii5A1 CYS 684 H -0.02 0.33 -0.95 -0.55 8.50 7.32 3ii5A1 CYS 684 HA -0.01 0.06 0.62 -0.75 4.58 4.50 3ii5A1 CYS 684 HB2 -0.03 -0.07 0.01 -0.04 2.97 2.84 3ii5A1 CYS 684 HB3 -0.02 0.28 0.03 -0.04 2.97 3.22 3ii5A1 PRO 685 HA -0.00 0.07 0.36 -0.51 4.44 4.36 3ii5A1 PRO 685 HB2 0.00 -0.17 0.06 -0.04 2.28 2.13 3ii5A1 PRO 685 HB3 0.00 0.08 0.12 -0.04 2.02 2.18 3ii5A1 PRO 685 HG2 0.00 0.05 0.10 -0.04 2.03 2.13 3ii5A1 PRO 685 HG3 -0.00 0.13 0.13 -0.04 2.03 2.24 3ii5A1 PRO 685 HD2 -0.01 0.02 0.19 -0.04 3.68 3.84 3ii5A1 PRO 685 HD3 -0.01 0.30 0.39 -0.04 3.65 4.29 3ii5A1 LYS 686 H 0.00 0.19 0.20 -0.55 8.42 8.26 3ii5A1 LYS 686 HA 0.00 0.13 0.39 -0.75 4.32 4.08 3ii5A1 LYS 686 HB2 0.00 -0.02 0.09 -0.04 1.87 1.91 3ii5A1 LYS 686 HB3 0.00 0.03 0.09 -0.04 1.79 1.87 3ii5A1 LYS 686 HG2 0.00 0.10 0.12 -0.04 1.46 1.65 3ii5A1 LYS 686 HG3 0.00 -0.02 0.16 -0.04 1.46 1.56 3ii5A1 LYS 686 HD2 0.00 -0.01 0.04 -0.04 1.69 1.68 3ii5A1 LYS 686 HD3 0.00 0.01 0.04 -0.04 1.68 1.69 3ii5A1 LYS 686 HE2 0.00 0.05 0.04 -0.04 2.99 3.04 3ii5A1 LYS 686 HE3 0.00 -0.00 0.04 -0.04 2.99 2.99 3ii5A1 ALA 687 H 0.01 0.12 -0.15 -0.55 8.40 7.82 3ii5A1 ALA 687 HA 0.01 0.06 0.35 -0.75 4.34 4.00 3ii5A1 ALA 687 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 3ii5A1 MET 688 H 0.01 0.33 -0.46 -0.55 8.47 7.80 3ii5A1 MET 688 HA 0.02 0.05 0.43 -0.75 4.52 4.26 3ii5A1 MET 688 HB2 0.00 -0.03 0.04 -0.04 2.15 2.12 3ii5A1 MET 688 HB3 -0.00 0.23 0.08 -0.04 2.03 2.30 3ii5A1 MET 688 HG2 -0.01 0.01 -0.07 -0.04 2.63 2.52 3ii5A1 MET 688 HG3 -0.01 0.01 -0.32 -0.04 2.56 2.19 3ii5A1 MET 688 HE3 0.02 0.01 -0.03 -0.04 2.10 2.05 3ii5A1 LYS 689 H 0.00 0.41 -0.04 -0.55 8.42 8.24 3ii5A1 LYS 689 HA 0.00 0.03 0.38 -0.75 4.32 3.97 3ii5A1 LYS 689 HB2 -0.00 0.09 0.06 -0.04 1.87 1.98 3ii5A1 LYS 689 HB3 0.00 0.03 0.08 -0.04 1.79 1.85 3ii5A1 LYS 689 HG2 0.01 -0.05 -0.07 -0.04 1.46 1.31 3ii5A1 LYS 689 HG3 0.00 -0.00 0.03 -0.04 1.46 1.45 3ii5A1 LYS 689 HD2 -0.00 0.08 -0.01 -0.04 1.69 1.72 3ii5A1 LYS 689 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.59 3ii5A1 LYS 689 HE2 0.01 -0.09 -0.06 -0.04 2.99 2.81 3ii5A1 LYS 689 HE3 0.01 0.22 0.03 -0.04 2.99 3.21 3ii5A1 ARG 690 H 0.01 0.57 -0.19 -0.55 8.46 8.30 3ii5A1 ARG 690 HA 0.01 0.01 0.34 -0.75 4.34 3.95 3ii5A1 ARG 690 HB2 0.01 -0.01 0.06 -0.04 1.90 1.91 3ii5A1 ARG 690 HB3 0.01 0.10 0.08 -0.04 1.80 1.95 3ii5A1 ARG 690 HG2 0.01 0.02 -0.23 -0.04 1.67 1.43 3ii5A1 ARG 690 HG3 0.01 -0.03 -0.01 -0.04 1.67 1.60 3ii5A1 ARG 690 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.14 3ii5A1 ARG 690 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.14 3ii5A1 LEU 691 H 0.02 0.42 -0.25 -0.55 8.37 8.01 3ii5A1 LEU 691 HA 0.02 0.01 0.46 -0.75 4.35 4.08 3ii5A1 LEU 691 HB2 0.03 0.02 0.12 -0.04 1.64 1.77 3ii5A1 LEU 691 HB3 0.03 0.13 0.19 -0.04 1.64 1.96 3ii5A1 LEU 691 HG 0.07 0.00 -0.37 -0.04 1.64 1.30 3ii5A1 LEU 691 HD13 0.03 -0.02 0.02 -0.04 0.93 0.92 3ii5A1 LEU 691 HD23 0.11 -0.02 -0.08 -0.04 0.89 0.85 3ii5A1 MET 692 H 0.01 0.68 -0.08 -0.55 8.47 8.53 3ii5A1 MET 692 HA -0.01 -0.03 0.41 -0.75 4.52 4.14 3ii5A1 MET 692 HB2 -0.02 -0.05 0.05 -0.04 2.15 2.09 3ii5A1 MET 692 HB3 0.00 0.18 0.20 -0.04 2.03 2.38 3ii5A1 MET 692 HG2 0.01 0.01 -0.27 -0.04 2.63 2.34 3ii5A1 MET 692 HG3 -0.02 0.03 -0.01 -0.04 2.56 2.52 3ii5A1 MET 692 HE3 0.21 -0.01 -0.08 -0.04 2.10 2.18 3ii5A1 ALA 693 H 0.01 0.55 -0.23 -0.55 8.40 8.19 3ii5A1 ALA 693 HA 0.01 0.02 0.39 -0.75 4.34 4.00 3ii5A1 ALA 693 HB3 0.02 0.02 0.05 -0.04 1.41 1.46 3ii5A1 GLU 694 H 0.02 0.41 -0.19 -0.55 8.60 8.29 3ii5A1 GLU 694 HA 0.02 0.03 0.48 -0.75 4.29 4.07 3ii5A1 GLU 694 HB2 0.02 0.11 0.18 -0.04 2.09 2.36 3ii5A1 GLU 694 HB3 0.02 -0.02 0.12 -0.04 1.99 2.07 3ii5A1 GLU 694 HG2 0.01 -0.04 0.06 -0.04 2.34 2.34 3ii5A1 GLU 694 HG3 0.02 0.03 0.08 -0.04 2.34 2.43 3ii5A1 CYS 695 H 0.02 0.38 -0.28 -0.55 8.50 8.07 3ii5A1 CYS 695 HA 0.05 0.03 0.52 -0.75 4.58 4.43 3ii5A1 CYS 695 HB2 0.02 0.14 0.16 -0.04 2.97 3.25 3ii5A1 CYS 695 HB3 0.07 0.11 0.10 -0.04 2.97 3.21 3ii5A1 LEU 696 H 0.02 0.29 -0.36 -0.55 8.37 7.78 3ii5A1 LEU 696 HA 0.08 0.12 0.59 -0.75 4.35 4.39 3ii5A1 LEU 696 HB2 -0.02 0.06 0.07 -0.04 1.64 1.71 3ii5A1 LEU 696 HB3 -0.01 -0.07 0.12 -0.04 1.64 1.65 3ii5A1 LEU 696 HG -0.14 0.09 -0.05 -0.04 1.64 1.50 3ii5A1 LEU 696 HD13 -0.15 -0.01 -0.12 -0.04 0.93 0.60 3ii5A1 LEU 696 HD23 -0.73 -0.03 -0.14 -0.04 0.89 -0.05 3ii5A1 LYS 697 H 0.09 0.24 -0.54 -0.55 8.42 7.65 3ii5A1 LYS 697 HA 0.06 -0.03 0.39 -0.75 4.32 3.99 3ii5A1 LYS 697 HB2 0.05 0.09 -0.08 -0.04 1.87 1.89 3ii5A1 LYS 697 HB3 0.03 -0.18 0.02 -0.04 1.79 1.62 3ii5A1 LYS 697 HG2 0.04 0.08 0.06 -0.04 1.46 1.59 3ii5A1 LYS 697 HG3 0.04 0.38 0.12 -0.04 1.46 1.95 3ii5A1 LYS 697 HD2 0.02 0.02 0.06 -0.04 1.69 1.75 3ii5A1 LYS 697 HD3 0.02 -0.05 0.01 -0.04 1.68 1.62 3ii5A1 LYS 697 HE2 0.02 -0.05 0.01 -0.04 2.99 2.92 3ii5A1 LYS 697 HE3 0.02 -0.07 0.02 -0.04 2.99 2.92 3ii5A1 LYS 698 H 0.04 0.11 0.19 -0.55 8.42 8.20 3ii5A1 LYS 698 HA -0.03 0.10 0.44 -0.75 4.32 4.08 3ii5A1 LYS 698 HB2 -0.01 -0.08 0.12 -0.04 1.87 1.86 3ii5A1 LYS 698 HB3 -0.04 0.01 0.06 -0.04 1.79 1.77 3ii5A1 LYS 698 HG2 -0.03 0.08 0.11 -0.04 1.46 1.58 3ii5A1 LYS 698 HG3 0.03 0.06 0.14 -0.04 1.46 1.65 3ii5A1 LYS 698 HD2 0.01 -0.05 0.07 -0.04 1.69 1.67 3ii5A1 LYS 698 HD3 -0.01 -0.05 0.05 -0.04 1.68 1.63 3ii5A1 LYS 698 HE2 0.00 -0.04 0.03 -0.04 2.99 2.94 3ii5A1 LYS 698 HE3 -0.02 0.06 0.11 -0.04 2.99 3.10 3ii5A1 LYS 699 H 0.00 0.05 -0.29 -0.55 8.42 7.63 3ii5A1 LYS 699 HA -0.03 0.10 0.71 -0.75 4.32 4.35 3ii5A1 LYS 699 HB2 -0.00 0.02 0.06 -0.04 1.87 1.91 3ii5A1 LYS 699 HB3 -0.01 -0.08 -0.08 -0.04 1.79 1.59 3ii5A1 LYS 699 HG2 -0.02 -0.01 -0.01 -0.04 1.46 1.38 3ii5A1 LYS 699 HG3 -0.02 0.04 -0.12 -0.04 1.46 1.32 3ii5A1 LYS 699 HD2 -0.01 0.00 -0.02 -0.04 1.69 1.63 3ii5A1 LYS 699 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 3ii5A1 LYS 699 HE2 -0.02 0.00 -0.03 -0.04 2.99 2.91 3ii5A1 LYS 699 HE3 -0.02 0.03 -0.04 -0.04 2.99 2.93 3ii5A1 ARG 700 H -0.03 0.17 0.17 -0.55 8.46 8.22 3ii5A1 ARG 700 HA 0.01 0.16 0.25 -0.75 4.34 4.00 3ii5A1 ARG 700 HB2 -0.03 0.05 0.13 -0.04 1.90 2.00 3ii5A1 ARG 700 HB3 -0.02 -0.04 0.17 -0.04 1.80 1.87 3ii5A1 ARG 700 HG2 -0.00 0.02 -0.22 -0.04 1.67 1.43 3ii5A1 ARG 700 HG3 0.01 -0.08 -0.05 -0.04 1.67 1.51 3ii5A1 ARG 700 HD2 -0.02 -0.12 -0.03 -0.04 3.22 3.00 3ii5A1 ARG 700 HD3 -0.04 0.06 0.01 -0.04 3.22 3.21 3ii5A1 ASP 701 H -0.01 0.09 -0.09 -0.55 8.40 7.85 3ii5A1 ASP 701 HA 0.01 0.08 0.28 -0.75 4.63 4.24 3ii5A1 ASP 701 HB2 -0.00 -0.00 0.02 -0.04 2.71 2.69 3ii5A1 ASP 701 HB3 0.00 0.04 0.13 -0.04 2.70 2.83 3ii5A1 GLU 702 H 0.01 0.37 -0.85 -0.55 8.60 7.58 3ii5A1 GLU 702 HA 0.01 0.08 0.62 -0.75 4.29 4.25 3ii5A1 GLU 702 HB2 0.01 -0.15 -0.05 -0.04 2.09 1.85 3ii5A1 GLU 702 HB3 0.02 0.12 -0.01 -0.04 1.99 2.08 3ii5A1 GLU 702 HG2 0.01 0.02 0.10 -0.04 2.34 2.43 3ii5A1 GLU 702 HG3 0.01 -0.02 0.04 -0.04 2.34 2.33 3ii5A1 ARG 703 H 0.03 0.35 -0.03 -0.55 8.46 8.26 3ii5A1 ARG 703 HA 0.03 0.33 0.85 -0.75 4.34 4.79 3ii5A1 ARG 703 HB2 0.05 -0.09 0.16 -0.04 1.90 1.98 3ii5A1 ARG 703 HB3 0.04 0.01 0.09 -0.04 1.80 1.91 3ii5A1 ARG 703 HG2 0.08 0.11 -0.01 -0.04 1.67 1.82 3ii5A1 ARG 703 HG3 0.06 -0.03 -0.07 -0.04 1.67 1.59 3ii5A1 ARG 703 HD2 0.09 -0.23 0.02 -0.04 3.22 3.07 3ii5A1 ARG 703 HD3 0.17 0.16 0.02 -0.04 3.22 3.53 3ii5A1 PRO 704 HA -0.01 0.03 0.46 -0.51 4.44 4.42 3ii5A1 PRO 704 HB2 -0.05 -0.01 -0.04 -0.04 2.28 2.13 3ii5A1 PRO 704 HB3 -0.01 0.02 0.05 -0.04 2.02 2.04 3ii5A1 PRO 704 HG2 -0.05 -0.02 -0.05 -0.04 2.03 1.87 3ii5A1 PRO 704 HG3 -0.01 0.04 -0.04 -0.04 2.03 1.98 3ii5A1 PRO 704 HD2 0.01 0.27 0.04 -0.04 3.68 3.96 3ii5A1 PRO 704 HD3 0.01 0.18 0.12 -0.04 3.65 3.92 3ii5A1 LEU 705 H -0.02 0.07 0.16 -0.55 8.37 8.02 3ii5A1 LEU 705 HA -0.11 0.27 0.84 -0.75 4.35 4.59 3ii5A1 LEU 705 HB2 0.03 -0.03 0.09 -0.04 1.64 1.69 3ii5A1 LEU 705 HB3 0.06 -0.07 0.16 -0.04 1.64 1.75 3ii5A1 LEU 705 HG 0.04 0.09 -0.26 -0.04 1.64 1.48 3ii5A1 LEU 705 HD13 0.09 0.01 0.00 -0.04 0.93 0.99 3ii5A1 LEU 705 HD23 0.18 0.02 -0.05 -0.04 0.89 1.00 3ii5A1 PHE 706 H 0.10 0.19 0.14 -0.55 8.34 8.22 3ii5A1 PHE 706 HA -0.13 0.05 0.12 -0.75 4.62 3.91 3ii5A1 PHE 706 HB2 -0.20 0.07 0.13 -0.04 3.15 3.11 3ii5A1 PHE 706 HB3 -0.21 0.03 0.01 -0.04 3.06 2.85 3ii5A1 PHE 706 HD2 -0.33 -0.03 0.02 -0.04 7.28 6.90 3ii5A1 PHE 706 HE2 -0.73 0.00 -0.07 -0.04 7.38 6.53 3ii5A1 PHE 706 HZ -0.25 0.03 -0.11 -0.04 7.32 6.95 3ii5A1 PRO 707 HA 0.02 0.09 0.48 -0.51 4.44 4.52 3ii5A1 PRO 707 HB2 0.01 0.01 0.04 -0.04 2.28 2.30 3ii5A1 PRO 707 HB3 0.01 0.09 0.07 -0.04 2.02 2.15 3ii5A1 PRO 707 HG2 0.02 0.08 0.05 -0.04 2.03 2.14 3ii5A1 PRO 707 HG3 0.01 0.11 0.08 -0.04 2.03 2.19 3ii5A1 PRO 707 HD2 0.04 -0.01 -0.12 -0.04 3.68 3.54 3ii5A1 PRO 707 HD3 0.06 0.14 0.16 -0.04 3.65 3.96 3ii5A1 GLN 708 H -0.00 0.16 -0.25 -0.55 8.47 7.83 3ii5A1 GLN 708 HA 0.01 0.05 0.35 -0.75 4.36 4.01 3ii5A1 GLN 708 HB2 0.00 -0.03 0.09 -0.04 2.15 2.17 3ii5A1 GLN 708 HB3 -0.02 0.12 0.13 -0.04 2.02 2.21 3ii5A1 GLN 708 HG2 -0.00 0.02 -0.14 -0.04 2.40 2.24 3ii5A1 GLN 708 HG3 0.00 -0.01 0.04 -0.04 2.39 2.39 3ii5A1 GLN 708 HE21 0.00 0.06 -0.02 -0.04 6.97 6.97 3ii5A1 GLN 708 HE22 0.00 -0.00 -0.02 -0.04 7.69 7.63 3ii5A1 ILE 709 H -0.05 0.41 -0.13 -0.55 8.25 7.92 3ii5A1 ILE 709 HA -0.00 0.06 0.42 -0.75 4.18 3.90 3ii5A1 ILE 709 HB -0.13 -0.03 0.07 -0.04 1.89 1.77 3ii5A1 ILE 709 HG12 -0.08 0.02 -0.10 -0.04 1.49 1.28 3ii5A1 ILE 709 HG13 -0.20 0.18 -0.28 -0.04 1.21 0.87 3ii5A1 ILE 709 HG23 0.00 -0.00 -0.23 -0.04 0.93 0.66 3ii5A1 ILE 709 HD13 -0.63 0.01 -0.19 -0.04 0.88 0.04 3ii5A1 LEU 710 H 0.03 0.93 0.06 -0.55 8.37 8.84 3ii5A1 LEU 710 HA 0.04 -0.03 0.39 -0.75 4.35 4.00 3ii5A1 LEU 710 HB2 0.04 -0.01 0.04 -0.04 1.64 1.67 3ii5A1 LEU 710 HB3 0.03 0.11 0.15 -0.04 1.64 1.89 3ii5A1 LEU 710 HG 0.02 0.00 -0.13 -0.04 1.64 1.49 3ii5A1 LEU 710 HD13 0.02 -0.03 0.04 -0.04 0.93 0.91 3ii5A1 LEU 710 HD23 0.00 -0.00 -0.06 -0.04 0.89 0.78 3ii5A1 ALA 711 H 0.02 0.62 -0.20 -0.55 8.40 8.29 3ii5A1 ALA 711 HA 0.02 -0.01 0.47 -0.75 4.34 4.06 3ii5A1 ALA 711 HB3 0.01 0.04 0.10 -0.04 1.41 1.52 3ii5A1 SER 712 H 0.02 0.53 -0.13 -0.55 8.46 8.33 3ii5A1 SER 712 HA 0.02 -0.03 0.34 -0.75 4.49 4.07 3ii5A1 SER 712 HB2 0.03 0.13 0.23 -0.04 3.95 4.30 3ii5A1 SER 712 HB3 0.03 -0.05 0.02 -0.04 3.93 3.88 3ii5A1 ILE 713 H 0.04 0.53 -0.25 -0.55 8.25 8.02 3ii5A1 ILE 713 HA 0.04 0.02 0.44 -0.75 4.18 3.93 3ii5A1 ILE 713 HB 0.06 0.07 0.11 -0.04 1.89 2.09 3ii5A1 ILE 713 HG12 0.10 -0.04 -0.07 -0.04 1.49 1.45 3ii5A1 ILE 713 HG13 0.10 0.29 -0.04 -0.04 1.21 1.52 3ii5A1 ILE 713 HG23 0.06 -0.03 -0.12 -0.04 0.93 0.80 3ii5A1 ILE 713 HD13 0.23 -0.03 -0.18 -0.04 0.88 0.87 3ii5A1 GLU 714 H 0.03 0.63 0.03 -0.55 8.60 8.74 3ii5A1 GLU 714 HA 0.02 -0.01 0.43 -0.75 4.29 3.98 3ii5A1 GLU 714 HB2 0.02 0.12 0.20 -0.04 2.09 2.38 3ii5A1 GLU 714 HB3 0.02 -0.05 0.04 -0.04 1.99 1.95 3ii5A1 GLU 714 HG2 0.02 -0.06 0.05 -0.04 2.34 2.31 3ii5A1 GLU 714 HG3 0.02 0.05 0.11 -0.04 2.34 2.49 3ii5A1 LEU 715 H 0.02 0.61 -0.21 -0.55 8.37 8.24 3ii5A1 LEU 715 HA 0.01 0.02 0.40 -0.75 4.35 4.03 3ii5A1 LEU 715 HB2 0.01 0.02 0.07 -0.04 1.64 1.70 3ii5A1 LEU 715 HB3 0.02 0.12 0.10 -0.04 1.64 1.84 3ii5A1 LEU 715 HG 0.01 -0.01 -0.21 -0.04 1.64 1.39 3ii5A1 LEU 715 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 3ii5A1 LEU 715 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 3ii5A1 LEU 716 H 0.02 0.48 -0.15 -0.55 8.37 8.17 3ii5A1 LEU 716 HA 0.01 0.04 0.48 -0.75 4.35 4.13 3ii5A1 LEU 716 HB2 0.01 -0.14 0.10 -0.04 1.64 1.57 3ii5A1 LEU 716 HB3 0.02 0.05 0.09 -0.04 1.64 1.76 3ii5A1 LEU 716 HG 0.02 0.23 0.12 -0.04 1.64 1.97 3ii5A1 LEU 716 HD13 0.01 -0.03 -0.23 -0.04 0.93 0.64 3ii5A1 LEU 716 HD23 0.02 -0.02 -0.20 -0.04 0.89 0.65 3ii5A1 ALA 717 H 0.01 0.37 -0.42 -0.55 8.40 7.82 3ii5A1 ALA 717 HA 0.01 0.02 0.51 -0.75 4.34 4.12 3ii5A1 ALA 717 HB3 0.01 0.03 0.07 -0.04 1.41 1.48 3ii5A1 ARG 718 H 0.01 0.35 -0.22 -0.55 8.46 8.05 3ii5A1 ARG 718 HA 0.01 0.03 0.27 -0.75 4.34 3.90 3ii5A1 ARG 718 HB2 0.01 0.13 0.11 -0.04 1.90 2.11 3ii5A1 ARG 718 HB3 0.01 -0.05 0.09 -0.04 1.80 1.80 3ii5A1 ARG 718 HG2 0.01 -0.05 0.03 -0.04 1.67 1.61 3ii5A1 ARG 718 HG3 0.01 0.18 0.09 -0.04 1.67 1.90 3ii5A1 ARG 718 HD2 0.01 -0.03 0.02 -0.04 3.22 3.17 3ii5A1 ARG 718 HD3 0.01 -0.05 0.01 -0.04 3.22 3.15 3ii5A1 SER 719 H 0.01 0.21 -0.68 -0.55 8.46 7.45 3ii5A1 SER 719 HA 0.00 0.21 0.77 -0.75 4.49 4.72 3ii5A1 SER 719 HB2 0.00 -0.04 0.06 -0.04 3.95 3.93 3ii5A1 SER 719 HB3 0.00 -0.01 0.01 -0.04 3.93 3.89