============================================================================= 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 2 1.040 -9.443 38.535 1.497 -99.200 -91.000 TRP6 2 1.020 -9.748 36.206 1.300 -99.200 -91.000 PHE 20 1.000 -26.740 55.215 1.925 -99.200 -91.000 TYR 24 0.840 -27.021 44.147 -10.087 -99.200 -91.000 TRP 28 1.040 -15.048 35.274 -8.839 -99.200 -91.000 TRP6 28 1.020 -14.208 34.863 -6.672 -99.200 -91.000 HIS 29 0.900 -13.329 31.083 -9.207 -99.200 -91.000 PHE 50 1.000 -15.497 48.979 -1.552 -99.200 -91.000 HIS 62 0.900 -19.926 31.423 14.020 -99.200 -91.000 PHE 68 1.000 -14.877 39.999 2.026 -99.200 -91.000 TYR 71 0.840 -11.290 44.509 -2.008 -99.200 -91.000 TRP 83 1.040 -27.811 32.099 -4.424 -99.200 -91.000 TRP6 83 1.020 -28.937 34.138 -4.815 -99.200 -91.000 TYR 90 0.840 -40.818 40.979 8.445 -99.200 -91.000 HIS 91 0.900 -40.847 35.336 2.417 -99.200 -91.000 HIS 92 0.900 -38.796 30.519 6.069 -99.200 -91.000 HIS 94 0.900 -43.053 38.093 11.918 -99.200 -91.000 PHE 100 1.000 -39.523 27.774 10.835 -99.200 -91.000 TYR 118 0.840 -16.811 34.878 14.639 -99.200 -91.000 HIS 120 0.900 -22.407 41.459 20.875 -99.200 -91.000 HIS 126 0.900 -26.374 43.330 12.666 -99.200 -91.000 PHE 135 1.000 -31.560 34.012 2.853 -99.200 -91.000 HIS 137 0.900 -27.289 28.656 2.421 -99.200 -91.000 PHE 147 1.000 -29.078 39.900 4.500 -99.200 -91.000 TRP 155 1.040 -36.306 43.312 15.620 -99.200 -91.000 TRP6 155 1.020 -37.670 43.966 13.804 -99.200 -91.000 TYR 169 0.840 -26.948 52.190 17.740 -99.200 -91.000 PHE 171 1.000 -19.777 44.068 22.922 -99.200 -91.000 TYR 176 0.840 -35.206 45.880 23.669 -99.200 -91.000 PHE 178 1.000 -30.856 35.949 20.732 -99.200 -91.000 TYR 183 0.840 -43.375 39.217 21.328 -99.200 -91.000 TYR 192 0.840 -43.999 47.010 21.090 -99.200 -91.000 PHE 203 1.000 -44.153 59.538 25.092 -99.200 -91.000 TYR 209 0.840 -44.446 56.261 30.108 -99.200 -91.000 PHE 243 1.000 -26.031 37.805 21.801 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ii5B1 ASP 448 HA -0.30 -0.04 0.19 -0.75 4.63 3.73 3ii5B1 ASP 448 HB2 -0.08 0.01 0.05 -0.04 2.71 2.65 3ii5B1 ASP 448 HB3 -0.13 0.01 -0.02 -0.04 2.70 2.53 3ii5B1 TRP 449 H 0.13 0.02 0.08 -0.55 7.97 7.66 3ii5B1 TRP 449 HA -0.06 0.35 0.81 -0.75 4.62 4.97 3ii5B1 TRP 449 HB2 0.24 -0.08 0.01 -0.04 3.23 3.36 3ii5B1 TRP 449 HB3 -0.10 0.00 0.11 -0.04 3.23 3.20 3ii5B1 TRP 449 HD1 0.24 -0.05 -0.06 -0.04 7.22 7.31 3ii5B1 TRP 449 HE1 0.12 0.02 -0.06 -0.04 10.20 10.24 3ii5B1 TRP 449 HE3 -0.07 0.10 -0.02 -0.04 7.59 7.56 3ii5B1 TRP 449 HZ2 0.06 -0.02 -0.04 -0.04 7.44 7.39 3ii5B1 TRP 449 HZ3 0.01 -0.02 -0.01 -0.04 7.13 7.06 3ii5B1 TRP 449 HH2 0.02 -0.05 -0.03 -0.04 7.19 7.09 3ii5B1 GLU 450 H -0.16 0.04 -0.02 -0.55 8.60 7.91 3ii5B1 GLU 450 HA -0.94 0.14 0.63 -0.75 4.29 3.37 3ii5B1 GLU 450 HB2 -0.21 -0.05 0.04 -0.04 2.09 1.83 3ii5B1 GLU 450 HB3 -0.10 0.00 0.07 -0.04 1.99 1.92 3ii5B1 GLU 450 HG2 -0.05 -0.01 -0.26 -0.04 2.34 1.98 3ii5B1 GLU 450 HG3 -0.13 0.05 -0.05 -0.04 2.34 2.16 3ii5B1 ILE 451 H -0.25 0.62 0.40 -0.55 8.25 8.47 3ii5B1 ILE 451 HA -0.06 0.22 0.94 -0.75 4.18 4.53 3ii5B1 ILE 451 HB -0.30 -0.07 0.03 -0.04 1.89 1.51 3ii5B1 ILE 451 HG12 -0.39 0.07 -0.16 -0.04 1.49 0.96 3ii5B1 ILE 451 HG13 -0.34 0.10 -0.11 -0.04 1.21 0.82 3ii5B1 ILE 451 HG23 -0.41 0.02 -0.15 -0.04 0.93 0.35 3ii5B1 ILE 451 HD13 -1.17 -0.02 -0.24 -0.04 0.88 -0.59 3ii5B1 PRO 452 HA 0.00 -0.05 0.40 -0.51 4.44 4.28 3ii5B1 PRO 452 HB2 0.05 0.04 0.01 -0.04 2.28 2.34 3ii5B1 PRO 452 HB3 0.02 0.00 0.11 -0.04 2.02 2.12 3ii5B1 PRO 452 HG2 0.06 0.04 0.07 -0.04 2.03 2.16 3ii5B1 PRO 452 HG3 0.02 0.02 0.06 -0.04 2.03 2.09 3ii5B1 PRO 452 HD2 0.10 0.09 0.20 -0.04 3.68 4.03 3ii5B1 PRO 452 HD3 0.01 0.39 0.15 -0.04 3.65 4.16 3ii5B1 ASP 453 H 0.00 0.04 0.22 -0.55 8.40 8.11 3ii5B1 ASP 453 HA -0.02 0.11 0.58 -0.75 4.63 4.55 3ii5B1 ASP 453 HB2 -0.00 0.18 0.21 -0.04 2.71 3.05 3ii5B1 ASP 453 HB3 -0.00 -0.06 0.06 -0.04 2.70 2.66 3ii5B1 GLY 454 H -0.01 0.18 0.14 -0.55 8.43 8.20 3ii5B1 GLY 454 HA2 0.00 0.01 0.34 -0.51 4.01 3.85 3ii5B1 GLY 454 HA3 0.01 0.14 0.58 -0.51 4.01 4.23 3ii5B1 GLN 455 H 0.04 0.31 -0.59 -0.55 8.47 7.69 3ii5B1 GLN 455 HA 0.10 0.06 0.35 -0.75 4.36 4.11 3ii5B1 GLN 455 HB2 0.15 0.08 -0.00 -0.04 2.15 2.34 3ii5B1 GLN 455 HB3 0.49 -0.06 -0.05 -0.04 2.02 2.36 3ii5B1 GLN 455 HG2 0.12 -0.05 -0.08 -0.04 2.40 2.35 3ii5B1 GLN 455 HG3 0.11 0.15 -0.14 -0.04 2.39 2.47 3ii5B1 GLN 455 HE21 0.18 0.01 0.01 -0.04 6.97 7.13 3ii5B1 GLN 455 HE22 0.11 -0.02 -0.01 -0.04 7.69 7.73 3ii5B1 ILE 456 H 0.01 0.07 -0.09 -0.55 8.25 7.69 3ii5B1 ILE 456 HA 0.15 0.25 0.58 -0.75 4.18 4.41 3ii5B1 ILE 456 HB -0.06 -0.04 -0.02 -0.04 1.89 1.73 3ii5B1 ILE 456 HG12 -0.51 0.04 -0.18 -0.04 1.49 0.80 3ii5B1 ILE 456 HG13 -0.23 -0.04 -0.07 -0.04 1.21 0.84 3ii5B1 ILE 456 HG23 -0.02 -0.02 -0.33 -0.04 0.93 0.52 3ii5B1 ILE 456 HD13 -0.24 0.01 -0.17 -0.04 0.88 0.43 3ii5B1 THR 457 H 0.05 0.54 0.25 -0.55 8.28 8.57 3ii5B1 THR 457 HA -0.02 0.16 0.80 -0.75 4.39 4.58 3ii5B1 THR 457 HB -0.01 -0.11 0.25 -0.04 4.32 4.41 3ii5B1 THR 457 HG23 -0.02 0.01 -0.05 -0.04 1.22 1.12 3ii5B1 VAL 458 H -0.06 0.23 0.01 -0.55 8.24 7.86 3ii5B1 VAL 458 HA -0.06 -0.07 0.20 -0.75 4.13 3.45 3ii5B1 VAL 458 HB -0.18 0.01 0.06 -0.04 2.12 1.96 3ii5B1 VAL 458 HG13 -0.49 0.03 -0.20 -0.04 0.97 0.27 3ii5B1 VAL 458 HG23 -0.15 0.02 -0.10 -0.04 0.95 0.68 3ii5B1 GLY 459 H -0.01 0.15 0.02 -0.55 8.43 8.05 3ii5B1 GLY 459 HA2 -0.02 0.14 0.80 -0.51 4.01 4.42 3ii5B1 GLY 459 HA3 -0.03 0.08 0.51 -0.51 4.01 4.05 3ii5B1 GLN 460 H -0.01 0.12 0.23 -0.55 8.47 8.27 3ii5B1 GLN 460 HA 0.08 0.07 0.50 -0.75 4.36 4.26 3ii5B1 GLN 460 HB2 0.01 -0.02 0.16 -0.04 2.15 2.26 3ii5B1 GLN 460 HB3 0.01 -0.01 0.14 -0.04 2.02 2.12 3ii5B1 GLN 460 HG2 0.05 0.08 0.12 -0.04 2.40 2.61 3ii5B1 GLN 460 HG3 0.03 -0.04 0.09 -0.04 2.39 2.43 3ii5B1 GLN 460 HE21 0.03 -0.03 0.03 -0.04 6.97 6.96 3ii5B1 GLN 460 HE22 0.03 -0.03 0.04 -0.04 7.69 7.68 3ii5B1 ARG 461 H 0.11 0.09 0.22 -0.55 8.46 8.32 3ii5B1 ARG 461 HA -0.14 0.11 0.62 -0.75 4.34 4.17 3ii5B1 ARG 461 HB2 -0.01 0.03 0.13 -0.04 1.90 2.01 3ii5B1 ARG 461 HB3 0.01 -0.02 0.13 -0.04 1.80 1.88 3ii5B1 ARG 461 HG2 -0.07 0.02 -0.29 -0.04 1.67 1.28 3ii5B1 ARG 461 HG3 -0.27 -0.01 0.10 -0.04 1.67 1.46 3ii5B1 ARG 461 HD2 -0.02 0.01 -0.04 -0.04 3.22 3.13 3ii5B1 ARG 461 HD3 -0.05 -0.04 -0.11 -0.04 3.22 2.97 3ii5B1 ILE 462 H -0.15 0.34 0.46 -0.55 8.25 8.35 3ii5B1 ILE 462 HA 0.04 0.17 0.94 -0.75 4.18 4.57 3ii5B1 ILE 462 HB 0.06 0.10 -0.10 -0.04 1.89 1.90 3ii5B1 ILE 462 HG12 0.13 0.07 -0.27 -0.04 1.49 1.39 3ii5B1 ILE 462 HG13 0.39 -0.04 -0.13 -0.04 1.21 1.39 3ii5B1 ILE 462 HG23 0.05 -0.02 -0.18 -0.04 0.93 0.73 3ii5B1 ILE 462 HD13 0.19 0.01 0.05 -0.04 0.88 1.09 3ii5B1 GLY 463 H -0.11 0.20 0.36 -0.55 8.43 8.34 3ii5B1 GLY 463 HA2 -0.02 0.08 0.54 -0.51 4.01 4.10 3ii5B1 GLY 463 HA3 -0.02 0.08 0.35 -0.51 4.01 3.90 3ii5B1 SER 464 H -0.01 0.24 0.23 -0.55 8.46 8.37 3ii5B1 SER 464 HA -0.04 0.19 1.14 -0.75 4.49 5.02 3ii5B1 SER 464 HB2 -0.02 -0.01 0.08 -0.04 3.95 3.96 3ii5B1 SER 464 HB3 -0.02 0.07 0.10 -0.04 3.93 4.04 3ii5B1 GLY 465 H 0.00 0.44 0.38 -0.55 8.43 8.70 3ii5B1 GLY 465 HA2 0.01 0.08 0.60 -0.51 4.01 4.19 3ii5B1 GLY 465 HA3 0.03 0.07 0.39 -0.51 4.01 3.99 3ii5B1 SER 466 H -0.03 0.20 0.20 -0.55 8.46 8.28 3ii5B1 SER 466 HA -0.12 0.12 0.68 -0.75 4.49 4.42 3ii5B1 SER 466 HB2 -0.33 0.04 0.14 -0.04 3.95 3.75 3ii5B1 SER 466 HB3 -0.26 0.00 0.20 -0.04 3.93 3.83 3ii5B1 PHE 467 H 0.07 0.32 -0.30 -0.55 8.34 7.88 3ii5B1 PHE 467 HA 0.02 0.10 0.66 -0.75 4.62 4.65 3ii5B1 PHE 467 HB2 0.01 -0.03 -0.44 -0.04 3.15 2.65 3ii5B1 PHE 467 HB3 0.02 -0.01 0.09 -0.04 3.06 3.12 3ii5B1 PHE 467 HD2 0.01 -0.26 -0.03 -0.04 7.28 6.96 3ii5B1 PHE 467 HE2 0.01 0.07 0.00 -0.04 7.38 7.41 3ii5B1 PHE 467 HZ 0.01 -0.03 0.00 -0.04 7.32 7.26 3ii5B1 GLY 468 H 0.07 0.19 -0.02 -0.55 8.43 8.12 3ii5B1 GLY 468 HA2 0.09 -0.12 0.49 -0.51 4.01 3.96 3ii5B1 GLY 468 HA3 0.11 0.23 0.78 -0.51 4.01 4.62 3ii5B1 THR 469 H 0.08 0.84 0.48 -0.55 8.28 9.13 3ii5B1 THR 469 HA -0.05 0.19 1.06 -0.75 4.39 4.84 3ii5B1 THR 469 HB 0.02 0.01 0.09 -0.04 4.32 4.39 3ii5B1 THR 469 HG23 -0.35 -0.00 0.17 -0.04 1.22 1.00 3ii5B1 VAL 470 H -0.26 0.43 0.39 -0.55 8.24 8.25 3ii5B1 VAL 470 HA 0.04 0.44 1.25 -0.75 4.13 5.10 3ii5B1 VAL 470 HB -0.03 -0.05 0.08 -0.04 2.12 2.07 3ii5B1 VAL 470 HG13 0.07 -0.01 -0.22 -0.04 0.97 0.77 3ii5B1 VAL 470 HG23 0.05 -0.01 -0.28 -0.04 0.95 0.67 3ii5B1 TYR 471 H 0.26 0.60 0.35 -0.55 8.29 8.95 3ii5B1 TYR 471 HA 0.06 0.21 1.01 -0.75 4.56 5.08 3ii5B1 TYR 471 HB2 0.02 -0.08 -0.15 -0.04 3.06 2.81 3ii5B1 TYR 471 HB3 0.01 0.13 -0.28 -0.04 2.98 2.79 3ii5B1 TYR 471 HD2 0.03 0.12 -0.19 -0.04 7.15 7.07 3ii5B1 TYR 471 HE2 0.02 -0.00 -0.11 -0.04 6.85 6.72 3ii5B1 LYS 472 H 0.09 0.60 0.18 -0.55 8.42 8.73 3ii5B1 LYS 472 HA -0.06 0.19 0.94 -0.75 4.32 4.64 3ii5B1 LYS 472 HB2 -0.42 0.01 0.11 -0.04 1.87 1.53 3ii5B1 LYS 472 HB3 -0.18 -0.07 0.26 -0.04 1.79 1.76 3ii5B1 LYS 472 HG2 -0.43 0.00 -0.14 -0.04 1.46 0.85 3ii5B1 LYS 472 HG3 -1.19 0.04 0.05 -0.04 1.46 0.32 3ii5B1 LYS 472 HD2 -1.26 -0.01 0.00 -0.04 1.69 0.38 3ii5B1 LYS 472 HD3 -0.38 -0.02 0.04 -0.04 1.68 1.28 3ii5B1 LYS 472 HE2 -0.26 -0.01 0.00 -0.04 2.99 2.68 3ii5B1 LYS 472 HE3 -0.32 -0.00 -0.02 -0.04 2.99 2.61 3ii5B1 GLY 473 H -0.02 0.78 0.30 -0.55 8.43 8.95 3ii5B1 GLY 473 HA2 -0.03 0.25 0.87 -0.51 4.01 4.60 3ii5B1 GLY 473 HA3 0.02 -0.03 0.08 -0.51 4.01 3.56 3ii5B1 LYS 474 H 0.02 0.25 0.07 -0.55 8.42 8.20 3ii5B1 LYS 474 HA 0.02 0.28 0.94 -0.75 4.32 4.80 3ii5B1 LYS 474 HB2 -0.01 0.05 0.18 -0.04 1.87 2.05 3ii5B1 LYS 474 HB3 -0.01 -0.04 0.01 -0.04 1.79 1.71 3ii5B1 LYS 474 HG2 -0.07 0.01 -0.28 -0.04 1.46 1.09 3ii5B1 LYS 474 HG3 -0.04 -0.02 -0.06 -0.04 1.46 1.31 3ii5B1 LYS 474 HD2 -0.03 -0.07 -0.14 -0.04 1.69 1.41 3ii5B1 LYS 474 HD3 -0.06 0.14 -0.08 -0.04 1.68 1.63 3ii5B1 LYS 474 HE2 -0.10 0.01 -0.08 -0.04 2.99 2.79 3ii5B1 LYS 474 HE3 -0.05 -0.00 -0.06 -0.04 2.99 2.84 3ii5B1 TRP 475 H 0.15 0.85 0.02 -0.55 7.97 8.44 3ii5B1 TRP 475 HA -0.20 0.12 0.55 -0.75 4.62 4.34 3ii5B1 TRP 475 HB2 -0.06 -0.05 -0.31 -0.04 3.23 2.77 3ii5B1 TRP 475 HB3 -0.02 0.02 -0.09 -0.04 3.23 3.09 3ii5B1 TRP 475 HD1 -0.16 0.10 -0.37 -0.04 7.22 6.75 3ii5B1 TRP 475 HE1 -0.05 -0.01 -0.11 -0.04 10.20 9.99 3ii5B1 TRP 475 HE3 0.06 -0.02 -0.16 -0.04 7.59 7.44 3ii5B1 TRP 475 HZ2 0.12 0.01 -0.07 -0.04 7.44 7.46 3ii5B1 TRP 475 HZ3 0.08 0.04 -0.10 -0.04 7.13 7.11 3ii5B1 TRP 475 HH2 0.13 0.08 -0.05 -0.04 7.19 7.31 3ii5B1 HIS 476 H -0.50 0.15 0.06 -0.55 8.41 7.57 3ii5B1 HIS 476 HA -0.24 -0.01 0.30 -0.75 4.63 3.93 3ii5B1 HIS 476 HB2 -0.55 0.24 0.11 -0.04 3.26 3.02 3ii5B1 HIS 476 HB3 -0.33 -0.02 0.19 -0.04 3.20 3.00 3ii5B1 HIS 476 HD2 -2.89 0.08 -0.17 -0.04 6.97 3.95 3ii5B1 HIS 476 HE1 -0.28 -0.01 -0.01 -0.04 7.75 7.41 3ii5B1 GLY 477 H -0.03 -0.01 -0.18 -0.55 8.43 7.66 3ii5B1 GLY 477 HA2 0.01 -0.02 0.25 -0.51 4.01 3.75 3ii5B1 GLY 477 HA3 0.04 0.26 0.79 -0.51 4.01 4.59 3ii5B1 ASP 478 H 0.05 0.10 0.13 -0.55 8.40 8.13 3ii5B1 ASP 478 HA -0.05 0.23 0.64 -0.75 4.63 4.69 3ii5B1 ASP 478 HB2 0.08 -0.03 0.16 -0.04 2.71 2.88 3ii5B1 ASP 478 HB3 -0.19 -0.01 -0.02 -0.04 2.70 2.45 3ii5B1 VAL 479 H 0.03 0.58 0.28 -0.55 8.24 8.58 3ii5B1 VAL 479 HA 0.26 0.07 0.78 -0.75 4.13 4.49 3ii5B1 VAL 479 HB 0.16 0.19 -0.01 -0.04 2.12 2.42 3ii5B1 VAL 479 HG13 0.30 0.01 -0.38 -0.04 0.97 0.86 3ii5B1 VAL 479 HG23 0.13 -0.04 -0.43 -0.04 0.95 0.56 3ii5B1 ALA 480 H 0.21 0.65 -0.00 -0.55 8.40 8.71 3ii5B1 ALA 480 HA 0.29 0.23 1.05 -0.75 4.34 5.15 3ii5B1 ALA 480 HB3 0.21 -0.01 -0.03 -0.04 1.41 1.54 3ii5B1 VAL 481 H 0.18 0.60 0.24 -0.55 8.24 8.72 3ii5B1 VAL 481 HA 0.10 0.27 0.97 -0.75 4.13 4.72 3ii5B1 VAL 481 HB 0.18 -0.09 0.04 -0.04 2.12 2.20 3ii5B1 VAL 481 HG13 0.07 0.00 -0.30 -0.04 0.97 0.70 3ii5B1 VAL 481 HG23 0.04 0.01 -0.31 -0.04 0.95 0.65 3ii5B1 LYS 482 H 0.12 0.68 0.28 -0.55 8.42 8.95 3ii5B1 LYS 482 HA 0.13 0.29 1.16 -0.75 4.32 5.14 3ii5B1 LYS 482 HB2 0.10 -0.02 -0.02 -0.04 1.87 1.89 3ii5B1 LYS 482 HB3 0.10 0.01 0.20 -0.04 1.79 2.06 3ii5B1 LYS 482 HG2 0.11 -0.07 -0.28 -0.04 1.46 1.18 3ii5B1 LYS 482 HG3 0.09 0.05 -0.14 -0.04 1.46 1.41 3ii5B1 LYS 482 HD2 0.08 -0.00 -0.17 -0.04 1.69 1.56 3ii5B1 LYS 482 HD3 0.07 -0.01 -0.08 -0.04 1.68 1.62 3ii5B1 LYS 482 HE2 0.07 -0.07 -0.10 -0.04 2.99 2.85 3ii5B1 LYS 482 HE3 0.07 0.09 -0.10 -0.04 2.99 3.01 3ii5B1 MET 483 H 0.16 0.90 0.40 -0.55 8.47 9.39 3ii5B1 MET 483 HA 0.13 0.30 0.83 -0.75 4.52 5.02 3ii5B1 MET 483 HB2 0.24 -0.04 -0.14 -0.04 2.15 2.17 3ii5B1 MET 483 HB3 0.27 -0.11 -0.03 -0.04 2.03 2.12 3ii5B1 MET 483 HG2 0.07 0.05 -0.17 -0.04 2.63 2.54 3ii5B1 MET 483 HG3 0.06 0.10 -0.09 -0.04 2.56 2.59 3ii5B1 MET 483 HE3 -0.15 -0.02 -0.16 -0.04 2.10 1.72 3ii5B1 LEU 484 H 0.08 0.46 0.13 -0.55 8.37 8.50 3ii5B1 LEU 484 HA 0.09 0.01 0.68 -0.75 4.35 4.37 3ii5B1 LEU 484 HB2 0.06 0.05 0.08 -0.04 1.64 1.80 3ii5B1 LEU 484 HB3 0.01 -0.04 0.24 -0.04 1.64 1.81 3ii5B1 LEU 484 HG 0.03 -0.07 -0.07 -0.04 1.64 1.49 3ii5B1 LEU 484 HD13 0.09 0.02 -0.10 -0.04 0.93 0.90 3ii5B1 LEU 484 HD23 0.04 0.00 -0.01 -0.04 0.89 0.88 3ii5B1 ASN 485 H 0.07 0.12 0.20 -0.55 8.53 8.37 3ii5B1 ASN 485 HA 0.07 0.10 0.15 -0.75 4.76 4.34 3ii5B1 ASN 485 HB2 0.04 0.02 0.02 -0.04 2.88 2.92 3ii5B1 ASN 485 HB3 0.08 0.01 0.08 -0.04 2.79 2.92 3ii5B1 ASN 485 HD21 0.01 0.16 0.03 -0.04 7.03 7.19 3ii5B1 ASN 485 HD22 0.02 -0.00 0.00 -0.04 7.74 7.72 3ii5B1 VAL 486 H 0.03 -0.10 -0.61 -0.55 8.24 7.01 3ii5B1 VAL 486 HA 0.01 0.07 0.49 -0.75 4.13 3.95 3ii5B1 VAL 486 HB 0.01 -0.00 -0.11 -0.04 2.12 1.98 3ii5B1 VAL 486 HG13 0.00 -0.14 0.00 -0.04 0.97 0.79 3ii5B1 VAL 486 HG23 0.01 -0.01 -0.02 -0.04 0.95 0.90 3ii5B1 THR 487 H 0.00 0.06 0.16 -0.55 8.28 7.96 3ii5B1 THR 487 HA -0.00 0.27 0.89 -0.75 4.39 4.79 3ii5B1 THR 487 HB -0.00 0.01 0.12 -0.04 4.32 4.40 3ii5B1 THR 487 HG23 0.00 0.02 -0.06 -0.04 1.22 1.14 3ii5B1 ALA 488 H -0.00 0.00 -0.01 -0.55 8.40 7.84 3ii5B1 ALA 488 HA -0.02 0.19 0.62 -0.75 4.34 4.37 3ii5B1 ALA 488 HB3 -0.01 0.03 0.00 -0.04 1.41 1.39 3ii5B1 PRO 489 HA -0.00 -0.00 0.46 -0.51 4.44 4.38 3ii5B1 PRO 489 HB2 -0.05 0.04 -0.04 -0.04 2.28 2.20 3ii5B1 PRO 489 HB3 -0.04 -0.03 0.05 -0.04 2.02 1.96 3ii5B1 PRO 489 HG2 -0.10 0.09 0.03 -0.04 2.03 2.02 3ii5B1 PRO 489 HG3 -0.06 0.03 -0.03 -0.04 2.03 1.94 3ii5B1 PRO 489 HD2 -0.04 0.15 0.16 -0.04 3.68 3.92 3ii5B1 PRO 489 HD3 -0.03 0.21 0.04 -0.04 3.65 3.82 3ii5B1 THR 490 H 0.01 0.05 0.26 -0.55 8.28 8.05 3ii5B1 THR 490 HA 0.00 0.30 0.77 -0.75 4.39 4.71 3ii5B1 THR 490 HB 0.01 0.12 0.19 -0.04 4.32 4.60 3ii5B1 THR 490 HG23 0.02 0.04 0.10 -0.04 1.22 1.34 3ii5B1 PRO 491 HA 0.00 0.08 0.39 -0.51 4.44 4.41 3ii5B1 PRO 491 HB2 0.00 0.05 0.00 -0.04 2.28 2.29 3ii5B1 PRO 491 HB3 0.00 0.08 0.12 -0.04 2.02 2.18 3ii5B1 PRO 491 HG2 0.00 0.08 0.09 -0.04 2.03 2.16 3ii5B1 PRO 491 HG3 0.00 0.09 0.08 -0.04 2.03 2.17 3ii5B1 PRO 491 HD2 0.01 0.11 0.23 -0.04 3.68 3.98 3ii5B1 PRO 491 HD3 0.00 0.23 0.26 -0.04 3.65 4.10 3ii5B1 GLN 492 H 0.02 -0.00 -0.53 -0.55 8.47 7.41 3ii5B1 GLN 492 HA 0.01 0.22 0.76 -0.75 4.36 4.60 3ii5B1 GLN 492 HB2 0.04 -0.07 0.08 -0.04 2.15 2.16 3ii5B1 GLN 492 HB3 0.03 0.07 -0.01 -0.04 2.02 2.07 3ii5B1 GLN 492 HG2 0.03 0.06 0.01 -0.04 2.40 2.46 3ii5B1 GLN 492 HG3 0.01 0.06 -0.00 -0.04 2.39 2.43 3ii5B1 GLN 492 HE21 0.01 0.02 -0.03 -0.04 6.97 6.93 3ii5B1 GLN 492 HE22 0.01 0.07 -0.09 -0.04 7.69 7.63 3ii5B1 GLN 493 H 0.03 0.08 0.05 -0.55 8.47 8.08 3ii5B1 GLN 493 HA 0.05 0.12 0.57 -0.75 4.36 4.35 3ii5B1 GLN 493 HB2 0.02 -0.01 0.26 -0.04 2.15 2.39 3ii5B1 GLN 493 HB3 0.04 0.04 0.05 -0.04 2.02 2.11 3ii5B1 GLN 493 HG2 0.14 0.10 0.07 -0.04 2.40 2.67 3ii5B1 GLN 493 HG3 0.09 -0.04 0.11 -0.04 2.39 2.50 3ii5B1 GLN 493 HE21 0.04 0.01 0.02 -0.04 6.97 7.00 3ii5B1 GLN 493 HE22 0.11 0.07 0.02 -0.04 7.69 7.85 3ii5B1 LEU 494 H 0.01 0.71 0.06 -0.55 8.37 8.59 3ii5B1 LEU 494 HA -0.01 0.03 0.36 -0.75 4.35 3.97 3ii5B1 LEU 494 HB2 -0.02 0.03 -0.06 -0.04 1.64 1.55 3ii5B1 LEU 494 HB3 0.00 0.02 -0.07 -0.04 1.64 1.56 3ii5B1 LEU 494 HG 0.02 -0.02 0.06 -0.04 1.64 1.65 3ii5B1 LEU 494 HD13 -0.08 0.01 -0.01 -0.04 0.93 0.81 3ii5B1 LEU 494 HD23 0.00 0.01 -0.07 -0.04 0.89 0.80 3ii5B1 GLN 495 H 0.02 0.07 -1.00 -0.55 8.47 7.01 3ii5B1 GLN 495 HA 0.02 0.10 0.59 -0.75 4.36 4.31 3ii5B1 GLN 495 HB2 0.00 0.18 0.10 -0.04 2.15 2.39 3ii5B1 GLN 495 HB3 -0.01 0.09 0.10 -0.04 2.02 2.16 3ii5B1 GLN 495 HG2 -0.01 -0.01 0.01 -0.04 2.40 2.35 3ii5B1 GLN 495 HG3 -0.03 -0.01 -0.12 -0.04 2.39 2.19 3ii5B1 GLN 495 HE21 -0.02 0.01 -0.02 -0.04 6.97 6.90 3ii5B1 GLN 495 HE22 -0.03 0.01 -0.02 -0.04 7.69 7.60 3ii5B1 ALA 496 H 0.00 0.47 0.05 -0.55 8.40 8.37 3ii5B1 ALA 496 HA -0.07 0.05 0.49 -0.75 4.34 4.06 3ii5B1 ALA 496 HB3 -0.06 0.01 0.15 -0.04 1.41 1.47 3ii5B1 PHE 497 H 0.15 0.67 -0.05 -0.55 8.34 8.55 3ii5B1 PHE 497 HA -0.07 -0.00 0.37 -0.75 4.62 4.16 3ii5B1 PHE 497 HB2 -0.03 -0.00 0.07 -0.04 3.15 3.14 3ii5B1 PHE 497 HB3 -0.06 0.11 0.10 -0.04 3.06 3.17 3ii5B1 PHE 497 HD2 -0.06 0.02 -0.04 -0.04 7.28 7.15 3ii5B1 PHE 497 HE2 -0.09 -0.00 -0.06 -0.04 7.38 7.18 3ii5B1 PHE 497 HZ 0.07 0.08 0.06 -0.04 7.32 7.50 3ii5B1 LYS 498 H 0.13 0.44 -0.18 -0.55 8.42 8.26 3ii5B1 LYS 498 HA -0.26 -0.03 0.32 -0.75 4.32 3.59 3ii5B1 LYS 498 HB2 -0.01 0.09 0.11 -0.04 1.87 2.03 3ii5B1 LYS 498 HB3 -0.06 -0.03 0.06 -0.04 1.79 1.72 3ii5B1 LYS 498 HG2 0.06 -0.06 0.04 -0.04 1.46 1.45 3ii5B1 LYS 498 HG3 0.20 0.14 0.15 -0.04 1.46 1.91 3ii5B1 LYS 498 HD2 0.03 0.02 0.01 -0.04 1.69 1.70 3ii5B1 LYS 498 HD3 0.01 -0.03 0.01 -0.04 1.68 1.63 3ii5B1 LYS 498 HE2 0.06 -0.03 0.00 -0.04 2.99 2.97 3ii5B1 LYS 498 HE3 0.06 0.01 0.01 -0.04 2.99 3.04 3ii5B1 ASN 499 H -0.09 0.43 -0.50 -0.55 8.53 7.82 3ii5B1 ASN 499 HA -0.11 0.02 0.50 -0.75 4.76 4.42 3ii5B1 ASN 499 HB2 -0.10 0.13 0.27 -0.04 2.88 3.14 3ii5B1 ASN 499 HB3 -0.11 -0.07 -0.00 -0.04 2.79 2.57 3ii5B1 ASN 499 HD21 -0.05 -0.07 -0.07 -0.04 7.03 6.79 3ii5B1 ASN 499 HD22 -0.07 -0.06 -0.05 -0.04 7.74 7.51 3ii5B1 GLU 500 H -0.18 0.68 0.10 -0.55 8.60 8.65 3ii5B1 GLU 500 HA -0.20 0.02 0.43 -0.75 4.29 3.79 3ii5B1 GLU 500 HB2 -0.17 0.03 0.11 -0.04 2.09 2.02 3ii5B1 GLU 500 HB3 -0.26 0.02 0.16 -0.04 1.99 1.88 3ii5B1 GLU 500 HG2 -0.22 -0.04 -0.14 -0.04 2.34 1.90 3ii5B1 GLU 500 HG3 -0.18 -0.01 0.02 -0.04 2.34 2.13 3ii5B1 VAL 501 H -0.44 0.58 -0.00 -0.55 8.24 7.83 3ii5B1 VAL 501 HA -0.61 -0.01 0.34 -0.75 4.13 3.09 3ii5B1 VAL 501 HB -0.53 0.07 0.06 -0.04 2.12 1.68 3ii5B1 VAL 501 HG13 -0.41 -0.01 -0.17 -0.04 0.97 0.34 3ii5B1 VAL 501 HG23 -0.81 0.01 0.01 -0.04 0.95 0.12 3ii5B1 GLY 502 H -0.26 0.49 -0.30 -0.55 8.43 7.81 3ii5B1 GLY 502 HA2 -0.14 -0.03 0.34 -0.51 4.01 3.67 3ii5B1 GLY 502 HA3 -0.14 0.09 0.31 -0.51 4.01 3.76 3ii5B1 VAL 503 H -0.23 0.39 -0.57 -0.55 8.24 7.28 3ii5B1 VAL 503 HA -0.12 0.10 0.66 -0.75 4.13 4.01 3ii5B1 VAL 503 HB -0.19 0.12 0.23 -0.04 2.12 2.24 3ii5B1 VAL 503 HG13 -0.13 -0.03 -0.15 -0.04 0.97 0.61 3ii5B1 VAL 503 HG23 -0.13 0.05 -0.00 -0.04 0.95 0.84 3ii5B1 LEU 504 H -0.32 0.60 0.18 -0.55 8.37 8.29 3ii5B1 LEU 504 HA -0.17 0.02 0.47 -0.75 4.35 3.91 3ii5B1 LEU 504 HB2 -0.74 0.04 0.13 -0.04 1.64 1.04 3ii5B1 LEU 504 HB3 -0.40 -0.04 0.06 -0.04 1.64 1.21 3ii5B1 LEU 504 HG -0.26 0.06 0.02 -0.04 1.64 1.42 3ii5B1 LEU 504 HD13 -0.17 -0.03 -0.06 -0.04 0.93 0.63 3ii5B1 LEU 504 HD23 -0.12 -0.00 0.01 -0.04 0.89 0.74 3ii5B1 ARG 505 H -0.35 0.51 -0.28 -0.55 8.46 7.78 3ii5B1 ARG 505 HA -0.06 0.10 0.41 -0.75 4.34 4.04 3ii5B1 ARG 505 HB2 0.02 -0.04 0.06 -0.04 1.90 1.90 3ii5B1 ARG 505 HB3 -0.22 -0.03 0.02 -0.04 1.80 1.53 3ii5B1 ARG 505 HG2 -0.12 0.15 -0.06 -0.04 1.67 1.59 3ii5B1 ARG 505 HG3 -0.00 0.00 -0.26 -0.04 1.67 1.37 3ii5B1 ARG 505 HD2 0.01 -0.06 -0.13 -0.04 3.22 3.00 3ii5B1 ARG 505 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.13 3ii5B1 LYS 506 H -0.09 0.39 -0.56 -0.55 8.42 7.61 3ii5B1 LYS 506 HA 0.01 0.05 0.60 -0.75 4.32 4.22 3ii5B1 LYS 506 HB2 -0.04 0.08 0.03 -0.04 1.87 1.90 3ii5B1 LYS 506 HB3 -0.03 -0.08 0.15 -0.04 1.79 1.78 3ii5B1 LYS 506 HG2 -0.06 0.12 0.11 -0.04 1.46 1.58 3ii5B1 LYS 506 HG3 -0.06 -0.04 0.15 -0.04 1.46 1.46 3ii5B1 LYS 506 HD2 -0.03 -0.03 0.07 -0.04 1.69 1.65 3ii5B1 LYS 506 HD3 -0.01 -0.05 0.02 -0.04 1.68 1.59 3ii5B1 LYS 506 HE2 -0.05 0.23 0.07 -0.04 2.99 3.20 3ii5B1 LYS 506 HE3 -0.04 -0.03 0.03 -0.04 2.99 2.90 3ii5B1 THR 507 H 0.00 0.42 -0.43 -0.55 8.28 7.73 3ii5B1 THR 507 HA 0.28 0.10 0.76 -0.75 4.39 4.78 3ii5B1 THR 507 HB 0.12 -0.13 -0.03 -0.04 4.32 4.24 3ii5B1 THR 507 HG23 0.03 0.02 -0.09 -0.04 1.22 1.14 3ii5B1 ARG 508 H 0.27 0.21 0.01 -0.55 8.46 8.40 3ii5B1 ARG 508 HA -0.02 0.16 0.58 -0.75 4.34 4.31 3ii5B1 ARG 508 HB2 0.10 0.00 0.10 -0.04 1.90 2.06 3ii5B1 ARG 508 HB3 0.02 -0.06 0.10 -0.04 1.80 1.82 3ii5B1 ARG 508 HG2 0.01 0.00 0.06 -0.04 1.67 1.70 3ii5B1 ARG 508 HG3 0.04 0.16 -0.28 -0.04 1.67 1.55 3ii5B1 ARG 508 HD2 0.09 0.00 -0.06 -0.04 3.22 3.21 3ii5B1 ARG 508 HD3 0.06 -0.07 -0.01 -0.04 3.22 3.16 3ii5B1 HIS 509 H -0.11 0.42 0.04 -0.55 8.41 8.21 3ii5B1 HIS 509 HA -0.31 0.13 0.68 -0.75 4.63 4.37 3ii5B1 HIS 509 HB2 -1.85 0.13 -0.18 -0.04 3.26 1.32 3ii5B1 HIS 509 HB3 -0.71 -0.02 -0.02 -0.04 3.20 2.40 3ii5B1 HIS 509 HD2 -0.29 0.09 0.04 -0.04 6.97 6.76 3ii5B1 HIS 509 HE1 -0.11 0.04 -0.09 -0.04 7.75 7.55 3ii5B1 VAL 510 H -0.67 0.16 0.15 -0.55 8.24 7.33 3ii5B1 VAL 510 HA -0.10 0.17 0.30 -0.75 4.13 3.74 3ii5B1 VAL 510 HB -0.14 0.03 0.08 -0.04 2.12 2.06 3ii5B1 VAL 510 HG13 -0.33 -0.00 0.08 -0.04 0.97 0.67 3ii5B1 VAL 510 HG23 -0.05 0.01 -0.07 -0.04 0.95 0.80 3ii5B1 ASN 511 H 0.36 -0.02 -0.20 -0.55 8.53 8.12 3ii5B1 ASN 511 HA 0.04 0.53 0.86 -0.75 4.76 5.43 3ii5B1 ASN 511 HB2 0.17 -0.10 0.05 -0.04 2.88 2.96 3ii5B1 ASN 511 HB3 0.03 -0.02 0.19 -0.04 2.79 2.94 3ii5B1 ASN 511 HD21 0.02 -0.12 0.04 -0.04 7.03 6.93 3ii5B1 ASN 511 HD22 0.03 0.61 0.17 -0.04 7.74 8.51 3ii5B1 ILE 512 H 0.03 0.35 -0.41 -0.55 8.25 7.67 3ii5B1 ILE 512 HA -0.02 0.08 1.04 -0.75 4.18 4.53 3ii5B1 ILE 512 HB -0.06 -0.01 0.04 -0.04 1.89 1.82 3ii5B1 ILE 512 HG12 -0.00 0.04 -0.04 -0.04 1.49 1.45 3ii5B1 ILE 512 HG13 -0.05 0.03 -0.00 -0.04 1.21 1.15 3ii5B1 ILE 512 HG23 -0.02 0.08 -0.09 -0.04 0.93 0.85 3ii5B1 ILE 512 HD13 -0.24 -0.05 -0.20 -0.04 0.88 0.35 3ii5B1 LEU 513 H -0.01 0.43 0.10 -0.55 8.37 8.34 3ii5B1 LEU 513 HA -0.04 -0.02 0.35 -0.75 4.35 3.88 3ii5B1 LEU 513 HB2 0.04 -0.03 -0.11 -0.04 1.64 1.49 3ii5B1 LEU 513 HB3 -0.01 0.00 0.07 -0.04 1.64 1.66 3ii5B1 LEU 513 HG 0.01 0.07 -0.34 -0.04 1.64 1.33 3ii5B1 LEU 513 HD13 -0.06 0.01 -0.12 -0.04 0.93 0.72 3ii5B1 LEU 513 HD23 0.11 -0.02 -0.13 -0.04 0.89 0.81 3ii5B1 LEU 514 H -0.05 0.05 0.16 -0.55 8.37 7.99 3ii5B1 LEU 514 HA -0.02 0.15 0.44 -0.75 4.35 4.17 3ii5B1 LEU 514 HB2 -0.04 0.03 0.14 -0.04 1.64 1.73 3ii5B1 LEU 514 HB3 -0.03 -0.16 0.20 -0.04 1.64 1.61 3ii5B1 LEU 514 HG -0.07 0.29 -0.22 -0.04 1.64 1.60 3ii5B1 LEU 514 HD13 -0.05 -0.00 0.04 -0.04 0.93 0.88 3ii5B1 LEU 514 HD23 -0.01 -0.03 -0.01 -0.04 0.89 0.79 3ii5B1 PHE 515 H 0.09 0.26 0.28 -0.55 8.34 8.42 3ii5B1 PHE 515 HA -0.09 0.04 0.71 -0.75 4.62 4.52 3ii5B1 PHE 515 HB2 -0.13 -0.04 0.11 -0.04 3.15 3.04 3ii5B1 PHE 515 HB3 -0.20 0.15 0.12 -0.04 3.06 3.09 3ii5B1 PHE 515 HD2 -0.27 0.09 -0.05 -0.04 7.28 7.02 3ii5B1 PHE 515 HE2 -0.31 0.06 -0.13 -0.04 7.38 6.95 3ii5B1 PHE 515 HZ 0.16 -0.07 -0.13 -0.04 7.32 7.25 3ii5B1 MET 516 H -0.44 0.49 0.41 -0.55 8.47 8.39 3ii5B1 MET 516 HA -0.45 0.21 0.93 -0.75 4.52 4.46 3ii5B1 MET 516 HB2 -0.08 0.00 -0.24 -0.04 2.15 1.79 3ii5B1 MET 516 HB3 0.11 -0.02 -0.07 -0.04 2.03 2.02 3ii5B1 MET 516 HG2 0.02 0.03 -0.15 -0.04 2.63 2.48 3ii5B1 MET 516 HG3 -0.03 0.04 -0.50 -0.04 2.56 2.03 3ii5B1 MET 516 HE3 0.30 0.01 -0.09 -0.04 2.10 2.28 3ii5B1 GLY 517 H -0.85 0.18 0.32 -0.55 8.43 7.54 3ii5B1 GLY 517 HA2 -0.23 0.01 0.37 -0.51 4.01 3.65 3ii5B1 GLY 517 HA3 -0.25 0.23 0.67 -0.51 4.01 4.16 3ii5B1 TYR 518 H -0.23 0.54 0.30 -0.55 8.29 8.35 3ii5B1 TYR 518 HA 0.11 0.13 0.98 -0.75 4.56 5.02 3ii5B1 TYR 518 HB2 0.30 0.13 0.24 -0.04 3.06 3.69 3ii5B1 TYR 518 HB3 0.15 -0.04 -0.01 -0.04 2.98 3.04 3ii5B1 TYR 518 HD2 0.32 0.03 -0.28 -0.04 7.15 7.18 3ii5B1 TYR 518 HE2 0.23 -0.01 -0.12 -0.04 6.85 6.91 3ii5B1 SER 519 H 0.34 0.56 0.35 -0.55 8.46 9.15 3ii5B1 SER 519 HA 0.05 0.11 0.89 -0.75 4.49 4.78 3ii5B1 SER 519 HB2 -0.01 -0.05 -0.14 -0.04 3.95 3.72 3ii5B1 SER 519 HB3 0.05 0.04 -0.14 -0.04 3.93 3.84 3ii5B1 THR 520 H 0.08 0.08 0.16 -0.55 8.28 8.05 3ii5B1 THR 520 HA -0.03 0.18 0.96 -0.75 4.39 4.75 3ii5B1 THR 520 HB 0.13 -0.02 0.03 -0.04 4.32 4.43 3ii5B1 THR 520 HG23 0.01 -0.01 -0.09 -0.04 1.22 1.09 3ii5B1 LYS 521 H 0.02 0.09 0.13 -0.55 8.42 8.10 3ii5B1 LYS 521 HA -0.02 0.01 0.78 -0.75 4.32 4.34 3ii5B1 PRO 522 HA -0.02 0.02 0.46 -0.51 4.44 4.39 3ii5B1 PRO 522 HB2 -0.02 0.08 0.00 -0.04 2.28 2.30 3ii5B1 PRO 522 HB3 -0.01 0.01 0.11 -0.04 2.02 2.08 3ii5B1 PRO 522 HG2 -0.02 0.04 0.11 -0.04 2.03 2.13 3ii5B1 PRO 522 HG3 -0.01 0.01 0.06 -0.04 2.03 2.05 3ii5B1 PRO 522 HD2 -0.02 0.09 0.29 -0.04 3.68 4.00 3ii5B1 PRO 522 HD3 -0.01 0.08 0.39 -0.04 3.65 4.06 3ii5B1 GLN 523 H -0.04 0.10 0.05 -0.55 8.47 8.04 3ii5B1 GLN 523 HA -0.04 -0.03 0.31 -0.75 4.36 3.85 3ii5B1 GLN 523 HB2 -0.01 0.35 0.51 -0.04 2.15 2.96 3ii5B1 GLN 523 HB3 -0.00 0.03 0.06 -0.04 2.02 2.06 3ii5B1 GLN 523 HG2 -0.01 0.07 0.02 -0.04 2.40 2.44 3ii5B1 GLN 523 HG3 -0.01 -0.10 -0.33 -0.04 2.39 1.91 3ii5B1 GLN 523 HE21 0.01 -0.08 -0.07 -0.04 6.97 6.78 3ii5B1 GLN 523 HE22 -0.01 -0.06 -0.07 -0.04 7.69 7.51 3ii5B1 LEU 524 H -0.09 0.06 0.12 -0.55 8.37 7.91 3ii5B1 LEU 524 HA -0.23 0.29 0.69 -0.75 4.35 4.34 3ii5B1 LEU 524 HB2 -0.11 -0.13 0.12 -0.04 1.64 1.48 3ii5B1 LEU 524 HB3 -0.62 0.05 0.09 -0.04 1.64 1.12 3ii5B1 LEU 524 HG -0.24 -0.06 0.06 -0.04 1.64 1.37 3ii5B1 LEU 524 HD13 -0.47 -0.02 -0.05 -0.04 0.93 0.35 3ii5B1 LEU 524 HD23 -0.66 0.03 -0.02 -0.04 0.89 0.20 3ii5B1 ALA 525 H 0.26 0.46 0.32 -0.55 8.40 8.89 3ii5B1 ALA 525 HA 0.16 0.33 0.65 -0.75 4.34 4.73 3ii5B1 ALA 525 HB3 0.08 -0.00 -0.17 -0.04 1.41 1.27 3ii5B1 ILE 526 H 0.16 0.55 0.31 -0.55 8.25 8.71 3ii5B1 ILE 526 HA 0.21 0.19 1.05 -0.75 4.18 4.88 3ii5B1 ILE 526 HB 0.09 -0.03 0.17 -0.04 1.89 2.07 3ii5B1 ILE 526 HG12 -0.08 0.06 0.03 -0.04 1.49 1.45 3ii5B1 ILE 526 HG13 0.18 -0.09 -0.31 -0.04 1.21 0.95 3ii5B1 ILE 526 HG23 0.10 0.01 -0.12 -0.04 0.93 0.88 3ii5B1 ILE 526 HD13 -0.18 -0.00 -0.03 -0.04 0.88 0.63 3ii5B1 VAL 527 H 0.11 0.84 0.36 -0.55 8.24 9.00 3ii5B1 VAL 527 HA 0.05 0.28 1.03 -0.75 4.13 4.74 3ii5B1 VAL 527 HB -0.20 -0.01 -0.03 -0.04 2.12 1.84 3ii5B1 VAL 527 HG13 -0.05 0.01 -0.21 -0.04 0.97 0.68 3ii5B1 VAL 527 HG23 -0.17 -0.02 -0.26 -0.04 0.95 0.45 3ii5B1 THR 528 H 0.08 0.59 0.35 -0.55 8.28 8.75 3ii5B1 THR 528 HA 0.03 0.19 0.97 -0.75 4.39 4.83 3ii5B1 THR 528 HB 0.05 0.06 -0.03 -0.04 4.32 4.35 3ii5B1 THR 528 HG23 0.11 -0.02 -0.26 -0.04 1.22 1.01 3ii5B1 GLN 529 H 0.02 0.48 0.20 -0.55 8.47 8.62 3ii5B1 GLN 529 HA 0.11 0.10 0.55 -0.75 4.36 4.37 3ii5B1 GLN 529 HB2 0.01 0.08 0.09 -0.04 2.15 2.28 3ii5B1 GLN 529 HB3 0.01 0.05 0.14 -0.04 2.02 2.19 3ii5B1 GLN 529 HG2 -0.05 -0.02 0.17 -0.04 2.40 2.46 3ii5B1 GLN 529 HG3 -0.12 -0.05 -0.17 -0.04 2.39 2.01 3ii5B1 GLN 529 HE21 -0.23 -0.02 -0.01 -0.04 6.97 6.68 3ii5B1 GLN 529 HE22 -0.13 0.13 -0.02 -0.04 7.69 7.62 3ii5B1 TRP 530 H 0.28 0.34 0.17 -0.55 7.97 8.21 3ii5B1 TRP 530 HA -0.04 0.07 0.54 -0.75 4.62 4.44 3ii5B1 TRP 530 HB2 0.03 -0.04 -0.44 -0.04 3.23 2.73 3ii5B1 TRP 530 HB3 0.04 0.07 -0.12 -0.04 3.23 3.18 3ii5B1 TRP 530 HD1 0.07 -0.02 -0.24 -0.04 7.22 6.98 3ii5B1 TRP 530 HE1 0.05 -0.03 -0.16 -0.04 10.20 10.01 3ii5B1 TRP 530 HE3 -0.02 0.03 -0.19 -0.04 7.59 7.37 3ii5B1 TRP 530 HZ2 0.02 -0.02 -0.02 -0.04 7.44 7.38 3ii5B1 TRP 530 HZ3 -0.03 0.00 -0.09 -0.04 7.13 6.97 3ii5B1 TRP 530 HH2 -0.01 0.01 -0.02 -0.04 7.19 7.13 3ii5B1 CYS 531 H -1.52 0.20 0.00 -0.55 8.50 6.63 3ii5B1 CYS 531 HA -0.22 0.15 0.80 -0.75 4.58 4.56 3ii5B1 CYS 531 HB2 -1.23 -0.04 -0.23 -0.04 2.97 1.43 3ii5B1 CYS 531 HB3 -0.57 0.06 -0.20 -0.04 2.97 2.22 3ii5B1 GLU 532 H 0.18 0.19 0.07 -0.55 8.60 8.49 3ii5B1 GLU 532 HA -0.02 0.16 0.72 -0.75 4.29 4.40 3ii5B1 GLU 532 HB2 0.21 0.02 0.01 -0.04 2.09 2.29 3ii5B1 GLU 532 HB3 0.02 -0.02 0.14 -0.04 1.99 2.08 3ii5B1 GLU 532 HG2 0.14 0.02 -0.01 -0.04 2.34 2.44 3ii5B1 GLU 532 HG3 0.11 0.00 -0.11 -0.04 2.34 2.30 3ii5B1 GLY 533 H 0.14 0.32 0.24 -0.55 8.43 8.58 3ii5B1 GLY 533 HA2 0.04 0.02 0.34 -0.51 4.01 3.90 3ii5B1 GLY 533 HA3 0.02 0.20 0.86 -0.51 4.01 4.58 3ii5B1 SER 534 H -0.26 0.30 0.22 -0.55 8.46 8.18 3ii5B1 SER 534 HA -0.40 0.16 0.54 -0.75 4.49 4.03 3ii5B1 SER 534 HB2 -0.48 -0.10 0.15 -0.04 3.95 3.48 3ii5B1 SER 534 HB3 -0.33 0.12 -0.07 -0.04 3.93 3.61 3ii5B1 SER 535 H -0.17 0.11 0.14 -0.55 8.46 8.00 3ii5B1 SER 535 HA -0.19 0.14 0.45 -0.75 4.49 4.14 3ii5B1 SER 535 HB2 0.14 0.18 0.18 -0.04 3.95 4.41 3ii5B1 SER 535 HB3 0.07 0.08 0.15 -0.04 3.93 4.19 3ii5B1 LEU 536 H 0.08 0.77 0.39 -0.55 8.37 9.07 3ii5B1 LEU 536 HA 0.10 0.07 0.46 -0.75 4.35 4.22 3ii5B1 LEU 536 HB2 0.01 0.06 0.10 -0.04 1.64 1.77 3ii5B1 LEU 536 HB3 0.09 0.07 0.24 -0.04 1.64 2.00 3ii5B1 LEU 536 HG 0.06 -0.04 -0.20 -0.04 1.64 1.42 3ii5B1 LEU 536 HD13 -0.05 0.00 0.00 -0.04 0.93 0.84 3ii5B1 LEU 536 HD23 0.01 -0.00 -0.07 -0.04 0.89 0.79 3ii5B1 TYR 537 H 0.27 0.29 -0.28 -0.55 8.29 8.02 3ii5B1 TYR 537 HA 0.22 0.11 0.35 -0.75 4.56 4.48 3ii5B1 TYR 537 HB2 0.17 -0.11 -0.25 -0.04 3.06 2.82 3ii5B1 TYR 537 HB3 0.16 -0.10 -0.01 -0.04 2.98 2.99 3ii5B1 TYR 537 HD2 0.32 -0.06 -0.13 -0.04 7.15 7.23 3ii5B1 TYR 537 HE2 0.21 0.04 -0.09 -0.04 6.85 6.97 3ii5B1 HIS 538 H 0.42 0.06 -0.20 -0.55 8.41 8.15 3ii5B1 HIS 538 HA 0.09 0.04 0.31 -0.75 4.63 4.30 3ii5B1 HIS 538 HB2 0.08 -0.08 0.10 -0.04 3.26 3.32 3ii5B1 HIS 538 HB3 -0.04 0.20 -0.01 -0.04 3.20 3.30 3ii5B1 HIS 538 HD2 0.06 0.01 0.02 -0.04 6.97 7.02 3ii5B1 HIS 538 HE1 -0.10 0.05 -0.05 -0.04 7.75 7.61 3ii5B1 HIS 539 H 0.23 0.41 -0.42 -0.55 8.41 8.08 3ii5B1 HIS 539 HA -0.01 -0.04 0.34 -0.75 4.63 4.17 3ii5B1 HIS 539 HB2 0.11 0.09 0.14 -0.04 3.26 3.56 3ii5B1 HIS 539 HB3 0.19 0.03 -0.06 -0.04 3.20 3.32 3ii5B1 HIS 539 HD2 -0.02 0.29 -0.24 -0.04 6.97 6.95 3ii5B1 HIS 539 HE1 0.04 0.01 -0.02 -0.04 7.75 7.74 3ii5B1 LEU 540 H -0.05 0.55 0.02 -0.55 8.37 8.34 3ii5B1 LEU 540 HA -0.13 0.13 0.47 -0.75 4.35 4.07 3ii5B1 LEU 540 HB2 -0.53 0.07 0.17 -0.04 1.64 1.32 3ii5B1 LEU 540 HB3 -1.11 0.02 -0.11 -0.04 1.64 0.40 3ii5B1 LEU 540 HG -0.13 0.10 -0.00 -0.04 1.64 1.56 3ii5B1 LEU 540 HD13 0.14 -0.00 -0.02 -0.04 0.93 1.01 3ii5B1 LEU 540 HD23 -0.04 -0.03 -0.14 -0.04 0.89 0.65 3ii5B1 HIS 541 H -0.32 0.53 -0.10 -0.55 8.41 7.98 3ii5B1 HIS 541 HA -0.15 0.33 0.74 -0.75 4.63 4.79 3ii5B1 HIS 541 HB2 -0.82 -0.09 -0.12 -0.04 3.26 2.19 3ii5B1 HIS 541 HB3 -0.31 -0.02 0.05 -0.04 3.20 2.88 3ii5B1 HIS 541 HD2 -0.63 -0.18 -0.07 -0.04 6.97 6.05 3ii5B1 HIS 541 HE1 -0.03 0.07 -0.64 -0.04 7.75 7.11 3ii5B1 ILE 542 H -0.20 0.37 -0.01 -0.55 8.25 7.86 3ii5B1 ILE 542 HA -0.10 0.25 1.09 -0.75 4.18 4.67 3ii5B1 ILE 542 HB -0.63 0.05 0.22 -0.04 1.89 1.49 3ii5B1 ILE 542 HG12 -0.04 -0.11 -0.26 -0.04 1.49 1.04 3ii5B1 ILE 542 HG13 0.06 -0.06 -0.05 -0.04 1.21 1.13 3ii5B1 ILE 542 HG23 -0.21 -0.00 -0.08 -0.04 0.93 0.60 3ii5B1 ILE 542 HD13 0.06 0.11 -0.13 -0.04 0.88 0.88 3ii5B1 ILE 543 H -0.31 0.48 0.21 -0.55 8.25 8.08 3ii5B1 ILE 543 HA -0.14 0.20 0.78 -0.75 4.18 4.28 3ii5B1 ILE 543 HB -0.12 0.01 0.15 -0.04 1.89 1.89 3ii5B1 ILE 543 HG12 -0.27 0.15 0.04 -0.04 1.49 1.37 3ii5B1 ILE 543 HG13 -0.17 -0.02 -0.06 -0.04 1.21 0.91 3ii5B1 ILE 543 HG23 -0.21 -0.01 -0.06 -0.04 0.93 0.61 3ii5B1 ILE 543 HD13 -0.24 -0.02 -0.06 -0.04 0.88 0.51 3ii5B1 GLU 544 H -0.13 0.01 -0.51 -0.55 8.60 7.42 3ii5B1 GLU 544 HA -0.10 0.24 0.24 -0.75 4.29 3.92 3ii5B1 GLU 544 HB2 -0.07 0.01 -0.13 -0.04 2.09 1.85 3ii5B1 GLU 544 HB3 -0.07 0.00 0.08 -0.04 1.99 1.97 3ii5B1 GLU 544 HG2 -0.08 0.00 -0.40 -0.04 2.34 1.82 3ii5B1 GLU 544 HG3 -0.05 -0.06 -0.13 -0.04 2.34 2.06 3ii5B1 THR 545 H -0.13 0.25 -0.29 -0.55 8.28 7.56 3ii5B1 THR 545 HA -0.20 0.01 0.47 -0.75 4.39 3.92 3ii5B1 THR 545 HB -0.22 -0.04 -0.04 -0.04 4.32 3.98 3ii5B1 THR 545 HG23 -0.84 -0.03 -0.21 -0.04 1.22 0.11 3ii5B1 LYS 546 H -0.25 0.11 0.16 -0.55 8.42 7.89 3ii5B1 LYS 546 HA -0.17 0.21 1.02 -0.75 4.32 4.63 3ii5B1 LYS 546 HB2 -0.10 -0.07 0.19 -0.04 1.87 1.85 3ii5B1 LYS 546 HB3 -0.07 -0.02 0.04 -0.04 1.79 1.69 3ii5B1 LYS 546 HG2 -0.08 0.05 -0.04 -0.04 1.46 1.36 3ii5B1 LYS 546 HG3 -0.10 0.27 -0.09 -0.04 1.46 1.50 3ii5B1 LYS 546 HD2 -0.06 -0.05 0.03 -0.04 1.69 1.57 3ii5B1 LYS 546 HD3 -0.05 -0.06 0.01 -0.04 1.68 1.54 3ii5B1 LYS 546 HE2 -0.04 0.03 0.00 -0.04 2.99 2.94 3ii5B1 LYS 546 HE3 -0.05 0.07 0.01 -0.04 2.99 2.98 3ii5B1 PHE 547 H -0.03 0.23 0.04 -0.55 8.34 8.02 3ii5B1 PHE 547 HA -0.03 0.09 0.60 -0.75 4.62 4.53 3ii5B1 PHE 547 HB2 -0.05 0.05 -0.01 -0.04 3.15 3.10 3ii5B1 PHE 547 HB3 -0.04 -0.07 0.03 -0.04 3.06 2.94 3ii5B1 PHE 547 HD2 -0.06 0.03 -0.04 -0.04 7.28 7.17 3ii5B1 PHE 547 HE2 -0.11 0.03 -0.09 -0.04 7.38 7.17 3ii5B1 PHE 547 HZ -0.49 -0.04 -0.08 -0.04 7.32 6.67 3ii5B1 GLU 548 H 0.14 0.10 0.18 -0.55 8.60 8.48 3ii5B1 GLU 548 HA 0.04 0.21 0.72 -0.75 4.29 4.50 3ii5B1 GLU 548 HB2 0.05 -0.08 0.14 -0.04 2.09 2.15 3ii5B1 GLU 548 HB3 0.02 -0.05 0.12 -0.04 1.99 2.04 3ii5B1 GLU 548 HG2 0.02 0.07 0.06 -0.04 2.34 2.45 3ii5B1 GLU 548 HG3 0.04 0.05 0.07 -0.04 2.34 2.45 3ii5B1 MET 549 H 0.02 0.22 0.16 -0.55 8.47 8.32 3ii5B1 MET 549 HA 0.00 0.11 0.34 -0.75 4.52 4.22 3ii5B1 MET 549 HB2 0.00 0.04 0.14 -0.04 2.15 2.29 3ii5B1 MET 549 HB3 0.00 -0.03 0.13 -0.04 2.03 2.10 3ii5B1 MET 549 HG2 -0.01 0.36 0.04 -0.04 2.63 2.98 3ii5B1 MET 549 HG3 -0.01 -0.04 -0.08 -0.04 2.56 2.40 3ii5B1 MET 549 HE3 -0.01 0.00 -0.14 -0.04 2.10 1.91 3ii5B1 ILE 550 H 0.01 0.09 -0.16 -0.55 8.25 7.64 3ii5B1 ILE 550 HA -0.00 0.11 0.33 -0.75 4.18 3.87 3ii5B1 ILE 550 HB 0.00 0.02 0.11 -0.04 1.89 1.98 3ii5B1 ILE 550 HG12 -0.00 -0.00 -0.05 -0.04 1.49 1.39 3ii5B1 ILE 550 HG13 -0.00 0.06 0.09 -0.04 1.21 1.31 3ii5B1 ILE 550 HG23 0.01 -0.01 -0.07 -0.04 0.93 0.82 3ii5B1 ILE 550 HD13 0.00 0.01 0.01 -0.04 0.88 0.87 3ii5B1 LYS 551 H 0.01 0.13 -0.37 -0.55 8.42 7.64 3ii5B1 LYS 551 HA -0.05 0.10 0.54 -0.75 4.32 4.16 3ii5B1 LYS 551 HB2 0.03 -0.03 0.12 -0.04 1.87 1.94 3ii5B1 LYS 551 HB3 0.05 0.06 0.16 -0.04 1.79 2.03 3ii5B1 LYS 551 HG2 0.08 0.01 0.00 -0.04 1.46 1.50 3ii5B1 LYS 551 HG3 -0.35 -0.01 -0.21 -0.04 1.46 0.84 3ii5B1 LYS 551 HD2 -0.10 -0.04 0.07 -0.04 1.69 1.58 3ii5B1 LYS 551 HD3 -0.01 -0.03 0.05 -0.04 1.68 1.64 3ii5B1 LYS 551 HE2 0.06 -0.02 0.05 -0.04 2.99 3.04 3ii5B1 LYS 551 HE3 -0.15 -0.00 -0.00 -0.04 2.99 2.79 3ii5B1 LEU 552 H -0.03 0.56 -0.03 -0.55 8.37 8.32 3ii5B1 LEU 552 HA -0.20 0.01 0.39 -0.75 4.35 3.80 3ii5B1 LEU 552 HB2 -0.03 0.07 0.11 -0.04 1.64 1.76 3ii5B1 LEU 552 HB3 -0.06 -0.02 -0.07 -0.04 1.64 1.45 3ii5B1 LEU 552 HG 0.06 0.04 -0.19 -0.04 1.64 1.51 3ii5B1 LEU 552 HD13 0.01 0.02 -0.15 -0.04 0.93 0.77 3ii5B1 LEU 552 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.85 3ii5B1 ILE 553 H -0.03 0.75 -0.05 -0.55 8.25 8.37 3ii5B1 ILE 553 HA -0.01 -0.02 0.34 -0.75 4.18 3.74 3ii5B1 ILE 553 HB -0.01 0.11 0.06 -0.04 1.89 2.01 3ii5B1 ILE 553 HG12 -0.01 -0.06 0.01 -0.04 1.49 1.39 3ii5B1 ILE 553 HG13 -0.01 0.13 0.03 -0.04 1.21 1.32 3ii5B1 ILE 553 HG23 0.01 -0.01 -0.14 -0.04 0.93 0.75 3ii5B1 ILE 553 HD13 -0.00 -0.01 -0.06 -0.04 0.88 0.77 3ii5B1 ASP 554 H -0.04 0.31 -0.54 -0.55 8.40 7.57 3ii5B1 ASP 554 HA -0.01 0.01 0.52 -0.75 4.63 4.39 3ii5B1 ASP 554 HB2 -0.03 0.07 0.17 -0.04 2.71 2.88 3ii5B1 ASP 554 HB3 -0.06 0.18 0.28 -0.04 2.70 3.05 3ii5B1 ILE 555 H -0.12 0.72 0.07 -0.55 8.25 8.37 3ii5B1 ILE 555 HA -0.07 -0.02 0.41 -0.75 4.18 3.73 3ii5B1 ILE 555 HB -0.19 0.15 0.16 -0.04 1.89 1.97 3ii5B1 ILE 555 HG12 -0.24 -0.05 -0.07 -0.04 1.49 1.09 3ii5B1 ILE 555 HG13 -0.24 0.08 0.04 -0.04 1.21 1.04 3ii5B1 ILE 555 HG23 -0.12 -0.03 -0.18 -0.04 0.93 0.56 3ii5B1 ILE 555 HD13 -0.73 -0.02 -0.13 -0.04 0.88 -0.03 3ii5B1 ALA 556 H -0.03 0.64 -0.27 -0.55 8.40 8.20 3ii5B1 ALA 556 HA 0.08 -0.02 0.42 -0.75 4.34 4.08 3ii5B1 ALA 556 HB3 0.04 0.05 0.03 -0.04 1.41 1.49 3ii5B1 ARG 557 H 0.04 0.58 -0.13 -0.55 8.46 8.40 3ii5B1 ARG 557 HA 0.09 -0.03 0.34 -0.75 4.34 3.98 3ii5B1 ARG 557 HB2 0.03 0.18 0.17 -0.04 1.90 2.24 3ii5B1 ARG 557 HB3 0.02 0.08 0.14 -0.04 1.80 2.01 3ii5B1 ARG 557 HG2 0.03 -0.09 -0.04 -0.04 1.67 1.53 3ii5B1 ARG 557 HG3 0.04 -0.02 -0.05 -0.04 1.67 1.59 3ii5B1 ARG 557 HD2 0.02 -0.03 -0.03 -0.04 3.22 3.14 3ii5B1 ARG 557 HD3 0.01 0.05 -0.02 -0.04 3.22 3.22 3ii5B1 GLN 558 H 0.02 0.70 -0.09 -0.55 8.47 8.55 3ii5B1 GLN 558 HA 0.03 0.01 0.45 -0.75 4.36 4.08 3ii5B1 GLN 558 HB2 0.00 0.11 0.13 -0.04 2.15 2.36 3ii5B1 GLN 558 HB3 0.02 -0.05 0.08 -0.04 2.02 2.02 3ii5B1 GLN 558 HG2 0.01 -0.05 0.04 -0.04 2.40 2.36 3ii5B1 GLN 558 HG3 -0.00 0.20 0.03 -0.04 2.39 2.57 3ii5B1 GLN 558 HE21 -0.02 0.25 0.07 -0.04 6.97 7.23 3ii5B1 GLN 558 HE22 -0.03 -0.01 -0.08 -0.04 7.69 7.53 3ii5B1 THR 559 H 0.08 0.51 -0.30 -0.55 8.28 8.03 3ii5B1 THR 559 HA 0.01 0.03 0.50 -0.75 4.39 4.18 3ii5B1 THR 559 HB 0.38 0.15 0.10 -0.04 4.32 4.91 3ii5B1 THR 559 HG23 0.17 -0.04 -0.07 -0.04 1.22 1.24 3ii5B1 ALA 560 H 0.10 0.61 -0.12 -0.55 8.40 8.44 3ii5B1 ALA 560 HA -0.39 -0.04 0.43 -0.75 4.34 3.59 3ii5B1 ALA 560 HB3 0.02 0.04 0.05 -0.04 1.41 1.48 3ii5B1 GLN 561 H -0.04 0.42 -0.38 -0.55 8.47 7.92 3ii5B1 GLN 561 HA -0.07 0.03 0.46 -0.75 4.36 4.02 3ii5B1 GLN 561 HB2 0.04 0.18 0.20 -0.04 2.15 2.53 3ii5B1 GLN 561 HB3 0.14 -0.07 0.01 -0.04 2.02 2.06 3ii5B1 GLN 561 HG2 0.04 -0.05 0.01 -0.04 2.40 2.35 3ii5B1 GLN 561 HG3 0.02 0.20 0.05 -0.04 2.39 2.61 3ii5B1 GLN 561 HE21 0.02 -0.02 -0.00 -0.04 6.97 6.93 3ii5B1 GLN 561 HE22 0.09 0.02 0.06 -0.04 7.69 7.82 3ii5B1 GLY 562 H -0.13 0.48 -0.06 -0.55 8.43 8.16 3ii5B1 GLY 562 HA2 -0.47 -0.02 0.35 -0.51 4.01 3.37 3ii5B1 GLY 562 HA3 -0.19 0.14 0.26 -0.51 4.01 3.71 3ii5B1 MET 563 H -0.45 0.60 -0.14 -0.55 8.47 7.93 3ii5B1 MET 563 HA -0.52 0.01 0.40 -0.75 4.52 3.66 3ii5B1 MET 563 HB2 -1.66 0.08 0.13 -0.04 2.15 0.66 3ii5B1 MET 563 HB3 -2.17 -0.08 -0.02 -0.04 2.03 -0.29 3ii5B1 MET 563 HG2 -0.35 0.22 0.05 -0.04 2.63 2.50 3ii5B1 MET 563 HG3 -0.35 -0.04 -0.04 -0.04 2.56 2.10 3ii5B1 MET 563 HE3 -0.18 -0.03 0.03 -0.04 2.10 1.88 3ii5B1 ASP 564 H -0.66 0.62 -0.14 -0.55 8.40 7.68 3ii5B1 ASP 564 HA -0.30 -0.11 0.44 -0.75 4.63 3.91 3ii5B1 ASP 564 HB2 -0.14 0.09 0.10 -0.04 2.71 2.72 3ii5B1 ASP 564 HB3 -0.15 0.14 0.11 -0.04 2.70 2.76 3ii5B1 TYR 565 H -0.22 0.44 -0.42 -0.55 8.29 7.54 3ii5B1 TYR 565 HA -0.17 0.02 0.44 -0.75 4.56 4.10 3ii5B1 TYR 565 HB2 -0.54 0.02 0.10 -0.04 3.06 2.60 3ii5B1 TYR 565 HB3 -0.49 0.14 0.18 -0.04 2.98 2.77 3ii5B1 TYR 565 HD2 -0.07 0.00 -0.10 -0.04 7.15 6.94 3ii5B1 TYR 565 HE2 0.01 0.02 -0.03 -0.04 6.85 6.81 3ii5B1 LEU 566 H -0.11 0.62 0.07 -0.55 8.37 8.40 3ii5B1 LEU 566 HA -0.09 0.06 0.40 -0.75 4.35 3.96 3ii5B1 LEU 566 HB2 -0.12 0.02 0.19 -0.04 1.64 1.69 3ii5B1 LEU 566 HB3 0.02 0.04 -0.04 -0.04 1.64 1.62 3ii5B1 LEU 566 HG -0.06 0.18 0.01 -0.04 1.64 1.73 3ii5B1 LEU 566 HD13 0.03 -0.03 -0.11 -0.04 0.93 0.78 3ii5B1 LEU 566 HD23 0.04 -0.00 -0.05 -0.04 0.89 0.83 3ii5B1 HIS 567 H -0.18 0.58 -0.13 -0.55 8.41 8.14 3ii5B1 HIS 567 HA -0.35 0.04 0.38 -0.75 4.63 3.94 3ii5B1 HIS 567 HB2 -0.36 0.12 0.16 -0.04 3.26 3.15 3ii5B1 HIS 567 HB3 -0.89 -0.08 0.05 -0.04 3.20 2.23 3ii5B1 HIS 567 HD2 -0.07 0.31 0.07 -0.04 6.97 7.23 3ii5B1 HIS 567 HE1 0.38 0.13 0.18 -0.04 7.75 8.40 3ii5B1 ALA 568 H -0.19 0.43 -0.26 -0.55 8.40 7.84 3ii5B1 ALA 568 HA -0.13 -0.03 0.52 -0.75 4.34 3.95 3ii5B1 ALA 568 HB3 -0.18 0.03 0.16 -0.04 1.41 1.38 3ii5B1 LYS 569 H -0.24 0.43 -0.27 -0.55 8.42 7.79 3ii5B1 LYS 569 HA -0.13 0.09 0.72 -0.75 4.32 4.25 3ii5B1 LYS 569 HB2 -0.19 0.06 0.11 -0.04 1.87 1.80 3ii5B1 LYS 569 HB3 -0.13 -0.02 0.16 -0.04 1.79 1.77 3ii5B1 LYS 569 HG2 -0.56 -0.03 -0.03 -0.04 1.46 0.80 3ii5B1 LYS 569 HG3 -0.51 -0.04 -0.02 -0.04 1.46 0.86 3ii5B1 LYS 569 HD2 -0.11 0.14 0.10 -0.04 1.69 1.78 3ii5B1 LYS 569 HD3 -0.14 -0.03 0.06 -0.04 1.68 1.53 3ii5B1 LYS 569 HE2 -0.24 -0.07 -0.02 -0.04 2.99 2.63 3ii5B1 LYS 569 HE3 -0.25 -0.03 0.04 -0.04 2.99 2.71 3ii5B1 SER 570 H -0.06 0.40 -0.64 -0.55 8.46 7.62 3ii5B1 SER 570 HA 0.20 0.01 0.29 -0.75 4.49 4.24 3ii5B1 SER 570 HB2 0.01 0.23 -0.08 -0.04 3.95 4.06 3ii5B1 SER 570 HB3 0.05 -0.11 0.21 -0.04 3.93 4.05 3ii5B1 ILE 571 H 0.01 0.56 -0.18 -0.55 8.25 8.09 3ii5B1 ILE 571 HA 0.02 0.18 0.89 -0.75 4.18 4.51 3ii5B1 ILE 571 HB -0.01 -0.07 -0.02 -0.04 1.89 1.76 3ii5B1 ILE 571 HG12 -0.05 0.05 -0.13 -0.04 1.49 1.32 3ii5B1 ILE 571 HG13 -0.05 0.11 -0.26 -0.04 1.21 0.97 3ii5B1 ILE 571 HG23 -0.04 -0.03 -0.29 -0.04 0.93 0.52 3ii5B1 ILE 571 HD13 -0.06 -0.01 -0.06 -0.04 0.88 0.71 3ii5B1 ILE 572 H 0.04 0.27 0.02 -0.55 8.25 8.03 3ii5B1 ILE 572 HA 0.24 0.07 0.78 -0.75 4.18 4.51 3ii5B1 ILE 572 HB 0.01 0.10 -0.01 -0.04 1.89 1.95 3ii5B1 ILE 572 HG12 0.13 -0.11 -0.24 -0.04 1.49 1.23 3ii5B1 ILE 572 HG13 0.18 0.07 -0.35 -0.04 1.21 1.07 3ii5B1 ILE 572 HG23 0.13 -0.03 -0.22 -0.04 0.93 0.77 3ii5B1 ILE 572 HD13 -0.22 0.01 -0.16 -0.04 0.88 0.47 3ii5B1 HIS 573 H 0.30 0.08 0.08 -0.55 8.41 8.33 3ii5B1 HIS 573 HA -0.02 0.21 0.25 -0.75 4.63 4.31 3ii5B1 HIS 573 HB2 0.02 0.08 0.04 -0.04 3.26 3.37 3ii5B1 HIS 573 HB3 0.07 -0.14 0.07 -0.04 3.20 3.15 3ii5B1 HIS 573 HD2 -0.08 0.03 -0.11 -0.04 6.97 6.76 3ii5B1 HIS 573 HE1 -0.14 0.07 -0.14 -0.04 7.75 7.50 3ii5B1 ARG 574 H 0.20 0.00 -0.08 -0.55 8.46 8.04 3ii5B1 ARG 574 HA 0.12 -0.03 0.25 -0.75 4.34 3.93 3ii5B1 ARG 574 HB2 -0.17 0.31 -0.29 -0.04 1.90 1.71 3ii5B1 ARG 574 HB3 -0.39 0.02 0.09 -0.04 1.80 1.48 3ii5B1 ARG 574 HG2 -0.90 -0.07 -0.05 -0.04 1.67 0.61 3ii5B1 ARG 574 HG3 -0.19 -0.04 -0.34 -0.04 1.67 1.06 3ii5B1 ARG 574 HD2 -0.27 0.08 -0.11 -0.04 3.22 2.88 3ii5B1 ARG 574 HD3 -0.57 0.01 -0.05 -0.04 3.22 2.57 3ii5B1 ASP 575 H 0.43 -0.06 -0.74 -0.55 8.40 7.48 3ii5B1 ASP 575 HA 0.11 0.15 0.35 -0.75 4.63 4.49 3ii5B1 ASP 575 HB2 0.05 0.17 -0.26 -0.04 2.71 2.64 3ii5B1 ASP 575 HB3 0.12 -0.02 -0.02 -0.04 2.70 2.74 3ii5B1 LEU 576 H -0.03 0.01 0.01 -0.55 8.37 7.81 3ii5B1 LEU 576 HA -0.60 0.12 0.58 -0.75 4.35 3.70 3ii5B1 LEU 576 HB2 -0.33 -0.04 0.08 -0.04 1.64 1.31 3ii5B1 LEU 576 HB3 -0.01 0.01 0.08 -0.04 1.64 1.68 3ii5B1 LEU 576 HG -0.06 0.01 -0.30 -0.04 1.64 1.25 3ii5B1 LEU 576 HD13 -0.21 -0.00 -0.02 -0.04 0.93 0.66 3ii5B1 LEU 576 HD23 0.19 0.00 -0.11 -0.04 0.89 0.93 3ii5B1 LYS 577 H -0.34 0.29 0.19 -0.55 8.42 8.02 3ii5B1 LYS 577 HA -0.97 0.14 0.28 -0.75 4.32 3.02 3ii5B1 LYS 577 HB2 -2.60 -0.11 0.08 -0.04 1.87 -0.81 3ii5B1 LYS 577 HB3 -1.64 0.31 0.08 -0.04 1.79 0.50 3ii5B1 LYS 577 HG2 -0.45 0.29 -0.38 -0.04 1.46 0.88 3ii5B1 LYS 577 HG3 -0.49 -0.30 -0.15 -0.04 1.46 0.47 3ii5B1 LYS 577 HD2 -0.68 -0.10 -0.08 -0.04 1.69 0.79 3ii5B1 LYS 577 HD3 -0.65 0.08 -0.09 -0.04 1.68 0.98 3ii5B1 LYS 577 HE2 -0.14 0.11 -0.08 -0.04 2.99 2.83 3ii5B1 LYS 577 HE3 -0.18 -0.07 -0.11 -0.04 2.99 2.59 3ii5B1 SER 578 H -0.11 0.26 0.09 -0.55 8.46 8.15 3ii5B1 SER 578 HA 0.07 0.13 0.25 -0.75 4.49 4.19 3ii5B1 SER 578 HB2 0.25 -0.00 -0.11 -0.04 3.95 4.04 3ii5B1 SER 578 HB3 0.37 0.12 0.04 -0.04 3.93 4.43 3ii5B1 ASN 579 H -0.19 0.14 -0.33 -0.55 8.53 7.61 3ii5B1 ASN 579 HA 0.13 -0.05 0.51 -0.75 4.76 4.59 3ii5B1 ASN 579 HB2 -0.12 0.07 -0.09 -0.04 2.88 2.69 3ii5B1 ASN 579 HB3 -0.03 0.05 0.04 -0.04 2.79 2.80 3ii5B1 ASN 579 HD21 -1.47 0.07 -0.04 -0.04 7.03 5.55 3ii5B1 ASN 579 HD22 -0.39 0.00 -0.01 -0.04 7.74 7.30 3ii5B1 ASN 580 H -0.10 0.48 -0.25 -0.55 8.53 8.11 3ii5B1 ASN 580 HA 0.16 0.08 0.62 -0.75 4.76 4.87 3ii5B1 ASN 580 HB2 -0.19 -0.03 0.20 -0.04 2.88 2.81 3ii5B1 ASN 580 HB3 -0.17 0.27 0.27 -0.04 2.79 3.12 3ii5B1 ASN 580 HD21 -0.04 -0.11 0.02 -0.04 7.03 6.87 3ii5B1 ASN 580 HD22 -0.05 0.34 0.14 -0.04 7.74 8.12 3ii5B1 ILE 581 H 0.10 0.25 -0.46 -0.55 8.25 7.59 3ii5B1 ILE 581 HA 0.11 0.27 0.98 -0.75 4.18 4.78 3ii5B1 ILE 581 HB 0.06 -0.06 0.20 -0.04 1.89 2.05 3ii5B1 ILE 581 HG12 -0.00 0.08 -0.16 -0.04 1.49 1.37 3ii5B1 ILE 581 HG13 -0.01 0.04 -0.21 -0.04 1.21 0.99 3ii5B1 ILE 581 HG23 0.03 0.01 -0.19 -0.04 0.93 0.74 3ii5B1 ILE 581 HD13 0.05 -0.00 -0.12 -0.04 0.88 0.76 3ii5B1 PHE 582 H 0.31 0.81 0.21 -0.55 8.34 9.11 3ii5B1 PHE 582 HA 0.07 0.03 0.68 -0.75 4.62 4.64 3ii5B1 PHE 582 HB2 0.14 0.00 -0.11 -0.04 3.15 3.14 3ii5B1 PHE 582 HB3 0.06 0.01 -0.02 -0.04 3.06 3.06 3ii5B1 PHE 582 HD2 -0.13 -0.03 -0.44 -0.04 7.28 6.65 3ii5B1 PHE 582 HE2 -0.16 -0.02 -0.56 -0.04 7.38 6.60 3ii5B1 PHE 582 HZ -0.23 0.19 -0.52 -0.04 7.32 6.72 3ii5B1 LEU 583 H -0.48 0.45 0.08 -0.55 8.37 7.88 3ii5B1 LEU 583 HA -0.01 0.21 0.60 -0.75 4.35 4.39 3ii5B1 LEU 583 HB2 -0.23 0.17 0.14 -0.04 1.64 1.68 3ii5B1 LEU 583 HB3 -0.17 -0.14 -0.05 -0.04 1.64 1.24 3ii5B1 LEU 583 HG -0.14 -0.03 -0.25 -0.04 1.64 1.18 3ii5B1 LEU 583 HD13 -0.39 0.01 -0.11 -0.04 0.93 0.40 3ii5B1 LEU 583 HD23 -0.16 0.02 -0.39 -0.04 0.89 0.33 3ii5B1 HIS 584 H 0.23 0.78 0.15 -0.55 8.41 9.02 3ii5B1 HIS 584 HA 0.24 0.08 0.30 -0.75 4.63 4.49 3ii5B1 HIS 584 HB2 0.14 0.02 0.00 -0.04 3.26 3.39 3ii5B1 HIS 584 HB3 0.06 0.04 0.20 -0.04 3.20 3.46 3ii5B1 HIS 584 HD2 0.02 -0.00 -0.02 -0.04 6.97 6.93 3ii5B1 HIS 584 HE1 -0.01 0.04 0.10 -0.04 7.75 7.84 3ii5B1 GLU 585 H 0.00 0.91 0.55 -0.55 8.60 9.51 3ii5B1 GLU 585 HA -0.05 0.04 0.36 -0.75 4.29 3.89 3ii5B1 GLU 585 HB2 -0.14 0.16 0.34 -0.04 2.09 2.40 3ii5B1 GLU 585 HB3 -0.08 -0.01 0.23 -0.04 1.99 2.09 3ii5B1 GLU 585 HG2 -0.16 -0.01 0.03 -0.04 2.34 2.16 3ii5B1 GLU 585 HG3 -0.54 -0.05 -0.12 -0.04 2.34 1.59 3ii5B1 ASP 586 H -0.01 0.41 -0.19 -0.55 8.40 8.07 3ii5B1 ASP 586 HA -0.07 -0.01 0.15 -0.75 4.63 3.94 3ii5B1 ASP 586 HB2 0.04 0.18 -0.11 -0.04 2.71 2.78 3ii5B1 ASP 586 HB3 0.07 -0.02 0.14 -0.04 2.70 2.85 3ii5B1 LEU 587 H -0.02 0.09 -0.92 -0.55 8.37 6.98 3ii5B1 LEU 587 HA -0.03 0.14 0.78 -0.75 4.35 4.49 3ii5B1 LEU 587 HB2 -0.01 0.08 -0.14 -0.04 1.64 1.52 3ii5B1 LEU 587 HB3 -0.02 0.10 0.05 -0.04 1.64 1.73 3ii5B1 LEU 587 HG 0.00 -0.02 -0.26 -0.04 1.64 1.32 3ii5B1 LEU 587 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.84 3ii5B1 LEU 587 HD23 -0.00 -0.00 -0.00 -0.04 0.89 0.84 3ii5B1 THR 588 H 0.04 0.45 0.12 -0.55 8.28 8.35 3ii5B1 THR 588 HA 0.01 0.15 0.71 -0.75 4.39 4.51 3ii5B1 THR 588 HB 0.15 0.00 0.08 -0.04 4.32 4.50 3ii5B1 THR 588 HG23 0.04 0.03 -0.13 -0.04 1.22 1.12 3ii5B1 VAL 589 H 0.02 0.13 0.13 -0.55 8.24 7.96 3ii5B1 VAL 589 HA 0.05 0.18 0.57 -0.75 4.13 4.17 3ii5B1 VAL 589 HB 0.02 -0.05 0.06 -0.04 2.12 2.10 3ii5B1 VAL 589 HG13 0.03 -0.01 -0.32 -0.04 0.97 0.63 3ii5B1 VAL 589 HG23 -0.03 0.03 -0.07 -0.04 0.95 0.85 3ii5B1 LYS 590 H 0.14 0.67 0.32 -0.55 8.42 8.98 3ii5B1 LYS 590 HA 0.04 0.25 0.68 -0.75 4.32 4.53 3ii5B1 LYS 590 HB2 0.16 -0.10 0.06 -0.04 1.87 1.95 3ii5B1 LYS 590 HB3 0.03 -0.04 -0.18 -0.04 1.79 1.57 3ii5B1 LYS 590 HG2 0.06 0.01 -0.24 -0.04 1.46 1.26 3ii5B1 LYS 590 HG3 -0.14 -0.07 -0.13 -0.04 1.46 1.08 3ii5B1 LYS 590 HD2 -0.06 -0.05 -0.31 -0.04 1.69 1.23 3ii5B1 LYS 590 HD3 -0.01 0.23 -0.18 -0.04 1.68 1.69 3ii5B1 LYS 590 HE2 -0.08 -0.09 -0.13 -0.04 2.99 2.65 3ii5B1 LYS 590 HE3 -0.23 -0.08 -0.07 -0.04 2.99 2.57 3ii5B1 ILE 591 H 0.01 0.76 0.30 -0.55 8.25 8.77 3ii5B1 ILE 591 HA 0.02 0.17 1.03 -0.75 4.18 4.65 3ii5B1 ILE 591 HB -0.02 -0.02 0.21 -0.04 1.89 2.01 3ii5B1 ILE 591 HG12 -0.01 -0.05 -0.01 -0.04 1.49 1.38 3ii5B1 ILE 591 HG13 -0.02 0.20 0.05 -0.04 1.21 1.40 3ii5B1 ILE 591 HG23 -0.01 -0.01 -0.07 -0.04 0.93 0.81 3ii5B1 ILE 591 HD13 -0.10 -0.02 -0.00 -0.04 0.88 0.71 3ii5B1 GLY 592 H -0.17 0.64 0.34 -0.55 8.43 8.70 3ii5B1 GLY 592 HA2 -0.23 0.20 0.77 -0.51 4.01 4.24 3ii5B1 GLY 592 HA3 -0.70 -0.01 0.25 -0.51 4.01 3.04 3ii5B1 ASP 593 H -0.48 0.25 -0.00 -0.55 8.40 7.61 3ii5B1 ASP 593 HA -0.27 0.13 0.71 -0.75 4.63 4.44 3ii5B1 ASP 593 HB2 -0.32 0.06 -0.07 -0.04 2.71 2.34 3ii5B1 ASP 593 HB3 -0.21 0.03 0.17 -0.04 2.70 2.65 3ii5B1 PHE 594 H -0.30 0.18 -0.09 -0.55 8.34 7.57 3ii5B1 PHE 594 HA -0.01 0.23 0.43 -0.75 4.62 4.51 3ii5B1 PHE 594 HB2 0.00 0.00 -0.04 -0.04 3.15 3.08 3ii5B1 PHE 594 HB3 -0.00 0.03 0.04 -0.04 3.06 3.09 3ii5B1 PHE 594 HD2 0.00 0.13 -0.13 -0.04 7.28 7.25 3ii5B1 PHE 594 HE2 0.01 0.02 -0.20 -0.04 7.38 7.17 3ii5B1 PHE 594 HZ -0.03 0.04 -0.19 -0.04 7.32 7.10 3ii5B1 GLY 595 H -0.01 0.09 -0.54 -0.55 8.43 7.43 3ii5B1 GLY 595 HA2 0.06 0.02 0.47 -0.51 4.01 4.04 3ii5B1 GLY 595 HA3 0.02 0.05 0.24 -0.51 4.01 3.81 3ii5B1 LEU 596 H 0.08 0.19 0.12 -0.55 8.37 8.22 3ii5B1 LEU 596 HA 0.11 0.27 0.49 -0.75 4.35 4.48 3ii5B1 LEU 596 HB2 0.06 0.03 -0.03 -0.04 1.64 1.66 3ii5B1 LEU 596 HB3 0.07 -0.10 0.00 -0.04 1.64 1.57 3ii5B1 LEU 596 HG 0.08 0.17 -0.24 -0.04 1.64 1.62 3ii5B1 LEU 596 HD13 0.02 -0.00 -0.34 -0.04 0.93 0.56 3ii5B1 LEU 596 HD23 0.07 0.04 -0.34 -0.04 0.89 0.62 3ii5B1 ALA 597 H 0.14 0.06 -0.52 -0.55 8.40 7.54 3ii5B1 ALA 597 HA 0.49 0.15 0.31 -0.75 4.34 4.53 3ii5B1 ALA 597 HB3 0.09 0.01 -0.04 -0.04 1.41 1.43 3ii5B1 GLY 614 HA2 0.08 -0.01 0.17 -0.51 4.01 3.73 3ii5B1 GLY 614 HA3 0.08 -0.03 0.15 -0.51 4.01 3.70 3ii5B1 SER 615 H 0.13 0.31 -0.00 -0.55 8.46 8.35 3ii5B1 SER 615 HA 0.26 0.14 0.96 -0.75 4.49 5.10 3ii5B1 SER 615 HB2 0.11 0.07 0.09 -0.04 3.95 4.18 3ii5B1 SER 615 HB3 0.32 -0.06 0.08 -0.04 3.93 4.22 3ii5B1 ILE 616 H 0.18 0.26 -0.09 -0.55 8.25 8.05 3ii5B1 ILE 616 HA 0.15 0.13 0.24 -0.75 4.18 3.94 3ii5B1 ILE 616 HB 0.10 -0.02 0.01 -0.04 1.89 1.94 3ii5B1 ILE 616 HG12 0.11 0.04 -0.05 -0.04 1.49 1.55 3ii5B1 ILE 616 HG13 0.07 0.00 -0.03 -0.04 1.21 1.21 3ii5B1 ILE 616 HG23 0.06 0.02 -0.13 -0.04 0.93 0.84 3ii5B1 ILE 616 HD13 0.09 0.01 -0.13 -0.04 0.88 0.80 3ii5B1 LEU 617 H 0.13 0.07 -0.15 -0.55 8.37 7.87 3ii5B1 LEU 617 HA -0.03 0.10 0.15 -0.75 4.35 3.81 3ii5B1 LEU 617 HB2 -1.34 -0.05 -0.03 -0.04 1.64 0.19 3ii5B1 LEU 617 HB3 -0.76 0.04 0.06 -0.04 1.64 0.93 3ii5B1 LEU 617 HG -0.07 -0.08 0.02 -0.04 1.64 1.47 3ii5B1 LEU 617 HD13 -0.27 0.01 -0.02 -0.04 0.93 0.60 3ii5B1 LEU 617 HD23 0.03 0.02 -0.08 -0.04 0.89 0.81 3ii5B1 TRP 618 H 0.48 0.18 -0.62 -0.55 7.97 7.47 3ii5B1 TRP 618 HA 0.17 0.20 0.82 -0.75 4.62 5.05 3ii5B1 TRP 618 HB2 0.11 0.08 0.01 -0.04 3.23 3.39 3ii5B1 TRP 618 HB3 0.13 -0.01 0.15 -0.04 3.23 3.46 3ii5B1 TRP 618 HD1 0.06 0.18 0.06 -0.04 7.22 7.48 3ii5B1 TRP 618 HE1 0.09 -0.04 -0.06 -0.04 10.20 10.14 3ii5B1 TRP 618 HE3 0.08 0.16 -0.18 -0.04 7.59 7.61 3ii5B1 TRP 618 HZ2 0.23 -0.01 -0.02 -0.04 7.44 7.60 3ii5B1 TRP 618 HZ3 0.06 0.01 -0.06 -0.04 7.13 7.10 3ii5B1 TRP 618 HH2 0.17 0.04 -0.04 -0.04 7.19 7.32 3ii5B1 MET 619 H 0.23 0.50 -0.08 -0.55 8.47 8.58 3ii5B1 MET 619 HA 0.15 -0.01 0.52 -0.75 4.52 4.43 3ii5B1 MET 619 HB2 0.06 0.07 0.12 -0.04 2.15 2.36 3ii5B1 MET 619 HB3 -0.00 -0.00 -0.08 -0.04 2.03 1.90 3ii5B1 MET 619 HG2 0.16 -0.02 -0.07 -0.04 2.63 2.66 3ii5B1 MET 619 HG3 0.20 0.06 0.01 -0.04 2.56 2.80 3ii5B1 MET 619 HE3 -0.00 0.01 -0.25 -0.04 2.10 1.82 3ii5B1 ALA 620 H -0.08 0.10 0.24 -0.55 8.40 8.11 3ii5B1 ALA 620 HA -1.71 0.22 0.49 -0.75 4.34 2.59 3ii5B1 ALA 620 HB3 -0.27 0.00 0.18 -0.04 1.41 1.28 3ii5B1 PRO 621 HA -0.20 0.08 0.33 -0.51 4.44 4.15 3ii5B1 PRO 621 HB2 -0.16 -0.01 0.16 -0.04 2.28 2.22 3ii5B1 PRO 621 HB3 -0.17 0.18 0.15 -0.04 2.02 2.14 3ii5B1 PRO 621 HG2 -0.13 0.06 0.22 -0.04 2.03 2.14 3ii5B1 PRO 621 HG3 -0.16 0.14 0.18 -0.04 2.03 2.15 3ii5B1 PRO 621 HD2 -0.50 0.10 0.25 -0.04 3.68 3.49 3ii5B1 PRO 621 HD3 -0.84 0.20 0.23 -0.04 3.65 3.20 3ii5B1 GLU 622 H -0.18 0.13 -0.18 -0.55 8.60 7.83 3ii5B1 GLU 622 HA -0.12 0.12 0.47 -0.75 4.29 4.00 3ii5B1 GLU 622 HB2 -0.10 0.01 0.13 -0.04 2.09 2.09 3ii5B1 GLU 622 HB3 -0.10 0.01 0.12 -0.04 1.99 1.98 3ii5B1 GLU 622 HG2 -0.15 0.11 -0.18 -0.04 2.34 2.08 3ii5B1 GLU 622 HG3 -0.10 0.02 -0.01 -0.04 2.34 2.21 3ii5B1 VAL 623 H -0.19 0.23 -0.34 -0.55 8.24 7.39 3ii5B1 VAL 623 HA -0.27 0.10 0.58 -0.75 4.13 3.78 3ii5B1 VAL 623 HB -0.16 0.14 0.03 -0.04 2.12 2.10 3ii5B1 VAL 623 HG13 -0.29 0.00 -0.09 -0.04 0.97 0.54 3ii5B1 VAL 623 HG23 -0.29 -0.03 0.02 -0.04 0.95 0.61 3ii5B1 ILE 624 H -0.14 0.36 -0.19 -0.55 8.25 7.73 3ii5B1 ILE 624 HA -0.05 0.04 0.44 -0.75 4.18 3.86 3ii5B1 ILE 624 HB -0.11 0.06 0.09 -0.04 1.89 1.89 3ii5B1 ILE 624 HG12 -0.01 -0.08 -0.01 -0.04 1.49 1.34 3ii5B1 ILE 624 HG13 -0.04 -0.03 -0.10 -0.04 1.21 1.00 3ii5B1 ILE 624 HG23 -0.06 0.03 -0.16 -0.04 0.93 0.69 3ii5B1 ILE 624 HD13 -0.04 0.02 -0.06 -0.04 0.88 0.76 3ii5B1 ARG 625 H -0.11 0.65 0.11 -0.55 8.46 8.55 3ii5B1 ARG 625 HA -0.06 0.00 0.48 -0.75 4.34 4.00 3ii5B1 ARG 625 HB2 -0.11 0.05 0.21 -0.04 1.90 2.02 3ii5B1 ARG 625 HB3 -0.08 -0.11 -0.04 -0.04 1.80 1.54 3ii5B1 ARG 625 HG2 -0.09 -0.09 0.05 -0.04 1.67 1.49 3ii5B1 ARG 625 HG3 -0.12 -0.03 0.10 -0.04 1.67 1.58 3ii5B1 ARG 625 HD2 -0.14 -0.04 0.10 -0.04 3.22 3.10 3ii5B1 ARG 625 HD3 -0.15 0.23 0.19 -0.04 3.22 3.45 3ii5B1 MET 626 H -0.10 0.31 -0.53 -0.55 8.47 7.60 3ii5B1 MET 626 HA -0.10 0.02 0.29 -0.75 4.52 3.97 3ii5B1 MET 626 HB2 -0.06 0.33 -0.16 -0.04 2.15 2.22 3ii5B1 MET 626 HB3 -0.03 0.09 -0.20 -0.04 2.03 1.85 3ii5B1 MET 626 HG2 -0.00 -0.11 0.03 -0.04 2.63 2.51 3ii5B1 MET 626 HG3 -0.02 0.06 0.01 -0.04 2.56 2.57 3ii5B1 MET 626 HE3 0.02 -0.03 0.02 -0.04 2.10 2.07 3ii5B1 GLN 627 H -0.07 0.04 -0.10 -0.55 8.47 7.80 3ii5B1 GLN 627 HA -0.03 0.08 0.63 -0.75 4.36 4.28 3ii5B1 GLN 627 HB2 -0.03 -0.03 0.06 -0.04 2.15 2.11 3ii5B1 GLN 627 HB3 -0.05 -0.01 0.05 -0.04 2.02 1.97 3ii5B1 GLN 627 HG2 -0.03 0.00 -0.50 -0.04 2.40 1.83 3ii5B1 GLN 627 HG3 -0.04 -0.04 -0.07 -0.04 2.39 2.21 3ii5B1 GLN 627 HE21 -0.05 -0.02 -0.02 -0.04 6.97 6.84 3ii5B1 GLN 627 HE22 -0.04 -0.03 -0.08 -0.04 7.69 7.51 3ii5B1 ASP 628 H -0.02 0.06 0.10 -0.55 8.40 7.99 3ii5B1 ASP 628 HA -0.01 -0.03 0.32 -0.75 4.63 4.15 3ii5B1 ASP 628 HB2 -0.03 0.25 -0.51 -0.04 2.71 2.38 3ii5B1 ASP 628 HB3 -0.02 -0.16 0.04 -0.04 2.70 2.52 3ii5B1 LYS 629 H -0.00 0.06 0.12 -0.55 8.42 8.04 3ii5B1 LYS 629 HA 0.01 0.11 0.50 -0.75 4.32 4.19 3ii5B1 LYS 629 HB2 0.00 -0.05 0.16 -0.04 1.87 1.94 3ii5B1 LYS 629 HB3 0.01 0.03 0.02 -0.04 1.79 1.81 3ii5B1 LYS 629 HG2 0.00 0.03 0.05 -0.04 1.46 1.51 3ii5B1 LYS 629 HG3 -0.00 -0.05 0.06 -0.04 1.46 1.43 3ii5B1 LYS 629 HD2 -0.00 -0.01 0.05 -0.04 1.69 1.68 3ii5B1 LYS 629 HD3 -0.00 0.01 0.02 -0.04 1.68 1.67 3ii5B1 LYS 629 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 3ii5B1 LYS 629 HE3 -0.00 -0.02 0.02 -0.04 2.99 2.95 3ii5B1 ASN 630 H 0.00 0.05 -0.09 -0.55 8.53 7.95 3ii5B1 ASN 630 HA 0.09 0.30 1.00 -0.75 4.76 5.40 3ii5B1 ASN 630 HB2 0.03 -0.02 -0.15 -0.04 2.88 2.71 3ii5B1 ASN 630 HB3 0.01 -0.02 0.13 -0.04 2.79 2.87 3ii5B1 ASN 630 HD21 0.03 -0.02 -0.03 -0.04 7.03 6.97 3ii5B1 ASN 630 HD22 0.00 -0.01 -0.01 -0.04 7.74 7.68 3ii5B1 PRO 631 HA -0.08 0.11 0.62 -0.51 4.44 4.59 3ii5B1 PRO 631 HB2 -0.20 -0.08 -0.04 -0.04 2.28 1.92 3ii5B1 PRO 631 HB3 -0.11 0.20 0.01 -0.04 2.02 2.09 3ii5B1 PRO 631 HG2 -0.56 -0.08 -0.12 -0.04 2.03 1.24 3ii5B1 PRO 631 HG3 -0.18 0.15 0.00 -0.04 2.03 1.97 3ii5B1 PRO 631 HD2 0.07 0.01 0.15 -0.04 3.68 3.87 3ii5B1 PRO 631 HD3 -0.00 0.36 -0.12 -0.04 3.65 3.85 3ii5B1 TYR 632 H 0.12 0.10 -0.19 -0.55 8.29 7.78 3ii5B1 TYR 632 HA 0.00 0.09 0.78 -0.75 4.56 4.67 3ii5B1 TYR 632 HB2 -0.02 0.04 0.05 -0.04 3.06 3.08 3ii5B1 TYR 632 HB3 0.00 -0.07 -0.03 -0.04 2.98 2.84 3ii5B1 TYR 632 HD2 0.02 -0.08 0.03 -0.04 7.15 7.09 3ii5B1 TYR 632 HE2 0.03 0.07 0.01 -0.04 6.85 6.93 3ii5B1 SER 633 H 0.14 0.20 0.24 -0.55 8.46 8.49 3ii5B1 SER 633 HA -0.16 0.23 0.58 -0.75 4.49 4.39 3ii5B1 SER 633 HB2 -0.10 -0.05 0.12 -0.04 3.95 3.87 3ii5B1 SER 633 HB3 -0.07 0.28 -0.25 -0.04 3.93 3.85 3ii5B1 PHE 634 H -0.42 0.29 0.16 -0.55 8.34 7.82 3ii5B1 PHE 634 HA -0.22 0.07 0.55 -0.75 4.62 4.27 3ii5B1 PHE 634 HB2 -0.02 0.03 0.14 -0.04 3.15 3.25 3ii5B1 PHE 634 HB3 0.05 -0.00 0.10 -0.04 3.06 3.16 3ii5B1 PHE 634 HD2 -0.43 -0.05 0.02 -0.04 7.28 6.78 3ii5B1 PHE 634 HE2 -0.15 0.04 -0.13 -0.04 7.38 7.10 3ii5B1 PHE 634 HZ -0.10 0.10 0.02 -0.04 7.32 7.31 3ii5B1 GLN 635 H 0.12 0.12 -0.17 -0.55 8.47 7.99 3ii5B1 GLN 635 HA 0.14 0.16 0.42 -0.75 4.36 4.32 3ii5B1 GLN 635 HB2 0.05 -0.09 0.02 -0.04 2.15 2.09 3ii5B1 GLN 635 HB3 0.07 0.07 -0.01 -0.04 2.02 2.11 3ii5B1 GLN 635 HG2 0.05 0.45 0.07 -0.04 2.40 2.92 3ii5B1 GLN 635 HG3 0.08 0.05 -0.05 -0.04 2.39 2.43 3ii5B1 GLN 635 HE21 0.06 -0.06 -0.02 -0.04 6.97 6.90 3ii5B1 GLN 635 HE22 0.05 0.28 -0.04 -0.04 7.69 7.93 3ii5B1 SER 636 H 0.13 0.10 -0.31 -0.55 8.46 7.84 3ii5B1 SER 636 HA 0.11 0.12 0.59 -0.75 4.49 4.55 3ii5B1 SER 636 HB2 0.02 0.07 0.18 -0.04 3.95 4.19 3ii5B1 SER 636 HB3 0.06 -0.04 0.25 -0.04 3.93 4.17 3ii5B1 ASP 637 H 0.29 0.37 -0.11 -0.55 8.40 8.41 3ii5B1 ASP 637 HA 0.29 0.02 0.59 -0.75 4.63 4.78 3ii5B1 ASP 637 HB2 0.56 0.22 0.29 -0.04 2.71 3.75 3ii5B1 ASP 637 HB3 0.42 0.01 0.04 -0.04 2.70 3.12 3ii5B1 VAL 638 H 0.29 0.56 0.09 -0.55 8.24 8.62 3ii5B1 VAL 638 HA -0.01 -0.06 0.42 -0.75 4.13 3.73 3ii5B1 VAL 638 HB 0.08 0.12 0.16 -0.04 2.12 2.43 3ii5B1 VAL 638 HG13 -0.11 0.06 -0.04 -0.04 0.97 0.84 3ii5B1 VAL 638 HG23 -0.20 0.08 0.04 -0.04 0.95 0.83 3ii5B1 TYR 639 H 0.28 0.32 -0.40 -0.55 8.29 7.94 3ii5B1 TYR 639 HA 0.08 0.43 0.51 -0.75 4.56 4.82 3ii5B1 TYR 639 HB2 0.06 0.06 0.19 -0.04 3.06 3.33 3ii5B1 TYR 639 HB3 0.10 0.05 0.22 -0.04 2.98 3.32 3ii5B1 TYR 639 HD2 0.07 0.19 -0.21 -0.04 7.15 7.16 3ii5B1 TYR 639 HE2 0.01 0.12 -0.23 -0.04 6.85 6.71 3ii5B1 ALA 640 H 0.35 0.30 -0.08 -0.55 8.40 8.43 3ii5B1 ALA 640 HA 0.40 0.10 0.47 -0.75 4.34 4.56 3ii5B1 ALA 640 HB3 0.30 0.04 0.14 -0.04 1.41 1.85 3ii5B1 PHE 641 H 0.36 0.57 -0.24 -0.55 8.34 8.48 3ii5B1 PHE 641 HA 0.14 -0.08 0.35 -0.75 4.62 4.27 3ii5B1 PHE 641 HB2 0.32 -0.04 0.04 -0.04 3.15 3.43 3ii5B1 PHE 641 HB3 0.07 0.24 0.11 -0.04 3.06 3.44 3ii5B1 PHE 641 HD2 0.06 0.03 -0.12 -0.04 7.28 7.21 3ii5B1 PHE 641 HE2 0.06 0.00 -0.12 -0.04 7.38 7.28 3ii5B1 PHE 641 HZ 0.08 0.06 -0.09 -0.04 7.32 7.34 3ii5B1 GLY 642 H 0.08 0.57 -0.27 -0.55 8.43 8.27 3ii5B1 GLY 642 HA2 -0.10 -0.05 0.37 -0.51 4.01 3.72 3ii5B1 GLY 642 HA3 -0.14 0.16 0.20 -0.51 4.01 3.72 3ii5B1 ILE 643 H -0.09 0.46 -0.24 -0.55 8.25 7.83 3ii5B1 ILE 643 HA -0.15 0.02 0.45 -0.75 4.18 3.74 3ii5B1 ILE 643 HB 0.14 0.11 0.16 -0.04 1.89 2.25 3ii5B1 ILE 643 HG12 -0.31 0.16 0.04 -0.04 1.49 1.34 3ii5B1 ILE 643 HG13 -0.15 0.15 0.15 -0.04 1.21 1.32 3ii5B1 ILE 643 HG23 -0.59 -0.04 -0.13 -0.04 0.93 0.13 3ii5B1 ILE 643 HD13 -0.35 -0.03 -0.01 -0.04 0.88 0.46 3ii5B1 VAL 644 H 0.17 0.55 -0.07 -0.55 8.24 8.34 3ii5B1 VAL 644 HA 0.24 -0.09 0.36 -0.75 4.13 3.88 3ii5B1 VAL 644 HB -0.17 0.21 0.12 -0.04 2.12 2.25 3ii5B1 VAL 644 HG13 0.00 -0.03 -0.16 -0.04 0.97 0.74 3ii5B1 VAL 644 HG23 0.23 0.02 -0.07 -0.04 0.95 1.09 3ii5B1 LEU 645 H -0.29 0.71 -0.18 -0.55 8.37 8.05 3ii5B1 LEU 645 HA -0.18 -0.06 0.35 -0.75 4.35 3.71 3ii5B1 LEU 645 HB2 -0.16 0.26 0.15 -0.04 1.64 1.85 3ii5B1 LEU 645 HB3 -0.11 -0.07 -0.05 -0.04 1.64 1.37 3ii5B1 LEU 645 HG -0.91 0.16 -0.05 -0.04 1.64 0.81 3ii5B1 LEU 645 HD13 -0.01 -0.01 -0.10 -0.04 0.93 0.76 3ii5B1 LEU 645 HD23 -0.23 -0.03 -0.05 -0.04 0.89 0.54 3ii5B1 TYR 646 H 0.03 0.58 -0.18 -0.55 8.29 8.17 3ii5B1 TYR 646 HA -0.08 -0.04 0.38 -0.75 4.56 4.07 3ii5B1 TYR 646 HB2 -0.13 0.02 0.08 -0.04 3.06 2.99 3ii5B1 TYR 646 HB3 -0.14 0.17 0.24 -0.04 2.98 3.21 3ii5B1 TYR 646 HD2 -0.12 0.05 -0.17 -0.04 7.15 6.86 3ii5B1 TYR 646 HE2 -0.12 0.08 -0.43 -0.04 6.85 6.34 3ii5B1 GLU 647 H 0.15 0.69 0.02 -0.55 8.60 8.91 3ii5B1 GLU 647 HA 0.06 0.20 0.44 -0.75 4.29 4.24 3ii5B1 GLU 647 HB2 0.16 0.17 0.18 -0.04 2.09 2.57 3ii5B1 GLU 647 HB3 0.18 -0.09 -0.12 -0.04 1.99 1.92 3ii5B1 GLU 647 HG2 0.34 0.08 -0.06 -0.04 2.34 2.65 3ii5B1 GLU 647 HG3 0.19 0.05 0.00 -0.04 2.34 2.54 3ii5B1 LEU 648 H -0.03 0.59 -0.27 -0.55 8.37 8.11 3ii5B1 LEU 648 HA -0.03 -0.01 0.42 -0.75 4.35 3.98 3ii5B1 LEU 648 HB2 -0.08 0.17 0.16 -0.04 1.64 1.86 3ii5B1 LEU 648 HB3 -0.06 -0.10 -0.04 -0.04 1.64 1.40 3ii5B1 LEU 648 HG -0.05 0.15 -0.06 -0.04 1.64 1.65 3ii5B1 LEU 648 HD13 -0.10 -0.01 -0.14 -0.04 0.93 0.64 3ii5B1 LEU 648 HD23 -0.08 -0.03 -0.05 -0.04 0.89 0.69 3ii5B1 MET 649 H -0.11 0.62 -0.00 -0.55 8.47 8.43 3ii5B1 MET 649 HA -0.07 0.01 0.37 -0.75 4.52 4.08 3ii5B1 MET 649 HB2 -0.14 0.08 0.05 -0.04 2.15 2.10 3ii5B1 MET 649 HB3 -0.08 -0.09 0.14 -0.04 2.03 1.96 3ii5B1 MET 649 HG2 -0.08 0.26 0.07 -0.04 2.63 2.84 3ii5B1 MET 649 HG3 -0.06 -0.06 -0.07 -0.04 2.56 2.33 3ii5B1 MET 649 HE3 -0.05 0.01 -0.28 -0.04 2.10 1.74 3ii5B1 THR 650 H -0.19 0.19 -0.52 -0.55 8.28 7.21 3ii5B1 THR 650 HA -0.16 0.22 1.08 -0.75 4.39 4.77 3ii5B1 THR 650 HB -0.30 -0.04 -0.00 -0.04 4.32 3.94 3ii5B1 THR 650 HG23 -0.76 0.03 -0.32 -0.04 1.22 0.13 3ii5B1 GLY 651 H -0.08 0.60 0.14 -0.55 8.43 8.55 3ii5B1 GLY 651 HA2 -0.04 0.02 0.40 -0.51 4.01 3.88 3ii5B1 GLY 651 HA3 -0.03 0.07 0.63 -0.51 4.01 4.17 3ii5B1 GLN 652 H -0.04 0.06 -0.22 -0.55 8.47 7.72 3ii5B1 GLN 652 HA 0.08 0.21 0.91 -0.75 4.36 4.80 3ii5B1 GLN 652 HB2 -0.04 -0.06 -0.18 -0.04 2.15 1.83 3ii5B1 GLN 652 HB3 -0.00 -0.00 -0.00 -0.04 2.02 1.98 3ii5B1 GLN 652 HG2 -0.00 0.10 -0.28 -0.04 2.40 2.17 3ii5B1 GLN 652 HG3 -0.05 0.24 -0.32 -0.04 2.39 2.21 3ii5B1 GLN 652 HE21 -0.02 -0.08 -0.01 -0.04 6.97 6.82 3ii5B1 GLN 652 HE22 -0.04 0.16 -0.00 -0.04 7.69 7.76 3ii5B1 LEU 653 H -0.14 0.16 0.11 -0.55 8.37 7.94 3ii5B1 LEU 653 HA -0.15 0.13 0.72 -0.75 4.35 4.30 3ii5B1 LEU 653 HB2 -0.16 -0.00 0.06 -0.04 1.64 1.49 3ii5B1 LEU 653 HB3 -0.21 0.07 -0.01 -0.04 1.64 1.45 3ii5B1 LEU 653 HG -0.97 0.00 -0.09 -0.04 1.64 0.54 3ii5B1 LEU 653 HD13 -0.09 0.00 -0.02 -0.04 0.93 0.78 3ii5B1 LEU 653 HD23 -0.02 -0.02 -0.03 -0.04 0.89 0.78 3ii5B1 PRO 654 HA -0.30 0.01 0.38 -0.51 4.44 4.02 3ii5B1 PRO 654 HB2 -1.91 0.03 -0.06 -0.04 2.28 0.30 3ii5B1 PRO 654 HB3 -1.14 0.02 0.06 -0.04 2.02 0.92 3ii5B1 PRO 654 HG2 -0.72 0.02 0.04 -0.04 2.03 1.32 3ii5B1 PRO 654 HG3 -0.69 0.13 0.06 -0.04 2.03 1.48 3ii5B1 PRO 654 HD2 -0.45 0.03 0.16 -0.04 3.68 3.37 3ii5B1 PRO 654 HD3 -0.25 0.19 0.15 -0.04 3.65 3.71 3ii5B1 TYR 655 H -0.21 0.08 0.14 -0.55 8.29 7.75 3ii5B1 TYR 655 HA -0.04 -0.02 0.30 -0.75 4.56 4.05 3ii5B1 TYR 655 HB2 -0.06 0.18 0.07 -0.04 3.06 3.22 3ii5B1 TYR 655 HB3 -0.03 -0.05 0.08 -0.04 2.98 2.94 3ii5B1 TYR 655 HD2 -0.09 0.01 -0.14 -0.04 7.15 6.90 3ii5B1 TYR 655 HE2 -0.11 0.02 -0.36 -0.04 6.85 6.36 3ii5B1 SER 656 H 0.01 0.12 -0.12 -0.55 8.46 7.92 3ii5B1 SER 656 HA 0.02 0.14 0.29 -0.75 4.49 4.18 3ii5B1 SER 656 HB2 0.01 0.01 0.00 -0.04 3.95 3.93 3ii5B1 SER 656 HB3 -0.01 0.10 0.06 -0.04 3.93 4.03 3ii5B1 ASN 657 H 0.06 -0.03 -0.44 -0.55 8.53 7.58 3ii5B1 ASN 657 HA 0.03 0.21 0.58 -0.75 4.76 4.83 3ii5B1 ASN 657 HB2 0.02 0.02 0.13 -0.04 2.88 3.01 3ii5B1 ASN 657 HB3 0.03 0.01 -0.01 -0.04 2.79 2.77 3ii5B1 ASN 657 HD21 0.04 0.00 -0.04 -0.04 7.03 6.99 3ii5B1 ASN 657 HD22 0.03 0.02 -0.01 -0.04 7.74 7.74 3ii5B1 ILE 658 H 0.06 0.52 -0.41 -0.55 8.25 7.87 3ii5B1 ILE 658 HA 0.02 0.11 0.83 -0.75 4.18 4.39 3ii5B1 ILE 658 HB 0.05 0.14 0.10 -0.04 1.89 2.13 3ii5B1 ILE 658 HG12 0.01 0.05 -0.04 -0.04 1.49 1.47 3ii5B1 ILE 658 HG13 0.04 -0.10 -0.35 -0.04 1.21 0.76 3ii5B1 ILE 658 HG23 0.01 -0.05 -0.09 -0.04 0.93 0.75 3ii5B1 ILE 658 HD13 -0.03 -0.00 -0.07 -0.04 0.88 0.73 3ii5B1 ASN 659 H 0.02 0.14 0.06 -0.55 8.53 8.21 3ii5B1 ASN 659 HA 0.03 0.27 0.67 -0.75 4.76 4.98 3ii5B1 ASN 659 HB2 0.02 0.01 0.14 -0.04 2.88 3.00 3ii5B1 ASN 659 HB3 0.02 0.07 -0.03 -0.04 2.79 2.81 3ii5B1 ASN 659 HD21 0.01 -0.00 -0.01 -0.04 7.03 6.98 3ii5B1 ASN 659 HD22 0.01 0.05 -0.02 -0.04 7.74 7.74 3ii5B1 ASN 660 H 0.02 0.11 -0.23 -0.55 8.53 7.89 3ii5B1 ASN 660 HA 0.02 0.21 0.90 -0.75 4.76 5.14 3ii5B1 ASN 660 HB2 0.01 0.07 -0.01 -0.04 2.88 2.91 3ii5B1 ASN 660 HB3 0.01 -0.04 0.12 -0.04 2.79 2.84 3ii5B1 ASN 660 HD21 0.00 0.04 0.01 -0.04 7.03 7.04 3ii5B1 ASN 660 HD22 0.01 0.08 -0.01 -0.04 7.74 7.78 3ii5B1 ARG 661 H 0.02 0.25 0.14 -0.55 8.46 8.32 3ii5B1 ARG 661 HA 0.03 0.13 0.30 -0.75 4.34 4.04 3ii5B1 ARG 661 HB2 0.04 0.07 0.13 -0.04 1.90 2.09 3ii5B1 ARG 661 HB3 0.03 -0.01 0.08 -0.04 1.80 1.86 3ii5B1 ARG 661 HG2 0.05 -0.04 0.02 -0.04 1.67 1.66 3ii5B1 ARG 661 HG3 0.05 0.05 0.02 -0.04 1.67 1.74 3ii5B1 ARG 661 HD2 0.04 0.02 -0.00 -0.04 3.22 3.23 3ii5B1 ARG 661 HD3 0.04 -0.00 -0.09 -0.04 3.22 3.13 3ii5B1 ASP 662 H 0.02 0.10 -0.06 -0.55 8.40 7.91 3ii5B1 ASP 662 HA 0.04 0.12 0.37 -0.75 4.63 4.41 3ii5B1 ASP 662 HB2 0.01 -0.05 0.06 -0.04 2.71 2.69 3ii5B1 ASP 662 HB3 0.01 0.07 -0.02 -0.04 2.70 2.72 3ii5B1 GLN 663 H 0.02 0.05 -0.30 -0.55 8.47 7.69 3ii5B1 GLN 663 HA 0.10 0.07 0.37 -0.75 4.36 4.15 3ii5B1 GLN 663 HB2 0.02 0.02 0.06 -0.04 2.15 2.21 3ii5B1 GLN 663 HB3 0.04 0.04 -0.06 -0.04 2.02 2.00 3ii5B1 GLN 663 HG2 -0.00 -0.06 -0.00 -0.04 2.40 2.30 3ii5B1 GLN 663 HG3 0.01 0.03 0.00 -0.04 2.39 2.39 3ii5B1 GLN 663 HE21 -0.17 0.05 -0.04 -0.04 6.97 6.77 3ii5B1 GLN 663 HE22 -0.07 -0.03 -0.06 -0.04 7.69 7.49 3ii5B1 ILE 664 H 0.01 0.42 -0.23 -0.55 8.25 7.90 3ii5B1 ILE 664 HA -0.13 -0.00 0.40 -0.75 4.18 3.68 3ii5B1 ILE 664 HB -0.01 0.13 0.13 -0.04 1.89 2.10 3ii5B1 ILE 664 HG12 -0.13 -0.06 -0.02 -0.04 1.49 1.24 3ii5B1 ILE 664 HG13 -0.02 0.07 -0.01 -0.04 1.21 1.21 3ii5B1 ILE 664 HG23 -0.13 -0.00 -0.23 -0.04 0.93 0.53 3ii5B1 ILE 664 HD13 0.08 0.03 -0.08 -0.04 0.88 0.86 3ii5B1 ILE 665 H 0.02 0.50 -0.10 -0.55 8.25 8.11 3ii5B1 ILE 665 HA -0.01 0.02 0.32 -0.75 4.18 3.76 3ii5B1 ILE 665 HB 0.05 0.08 0.17 -0.04 1.89 2.15 3ii5B1 ILE 665 HG12 0.03 -0.03 0.00 -0.04 1.49 1.46 3ii5B1 ILE 665 HG13 0.03 0.16 0.07 -0.04 1.21 1.42 3ii5B1 ILE 665 HG23 0.03 0.00 -0.13 -0.04 0.93 0.79 3ii5B1 ILE 665 HD13 0.04 -0.02 -0.06 -0.04 0.88 0.79 3ii5B1 PHE 666 H 0.16 0.59 -0.09 -0.55 8.34 8.45 3ii5B1 PHE 666 HA -0.05 0.05 0.33 -0.75 4.62 4.20 3ii5B1 PHE 666 HB2 -0.01 -0.02 0.07 -0.04 3.15 3.14 3ii5B1 PHE 666 HB3 -0.01 0.04 0.14 -0.04 3.06 3.19 3ii5B1 PHE 666 HD2 0.02 0.02 -0.05 -0.04 7.28 7.23 3ii5B1 PHE 666 HE2 0.11 -0.00 -0.05 -0.04 7.38 7.39 3ii5B1 PHE 666 HZ 0.17 -0.00 -0.04 -0.04 7.32 7.41 3ii5B1 MET 667 H 0.02 0.56 -0.21 -0.55 8.47 8.29 3ii5B1 MET 667 HA -0.37 0.02 0.30 -0.75 4.52 3.72 3ii5B1 MET 667 HB2 -0.09 0.05 0.12 -0.04 2.15 2.19 3ii5B1 MET 667 HB3 -0.00 -0.11 -0.06 -0.04 2.03 1.81 3ii5B1 MET 667 HG2 0.35 -0.07 -0.03 -0.04 2.63 2.84 3ii5B1 MET 667 HG3 0.17 0.43 0.09 -0.04 2.56 3.22 3ii5B1 MET 667 HE3 0.13 0.00 -0.13 -0.04 2.10 2.06 3ii5B1 VAL 668 H -0.19 0.64 0.07 -0.55 8.24 8.22 3ii5B1 VAL 668 HA -0.16 0.14 0.54 -0.75 4.13 3.90 3ii5B1 VAL 668 HB -0.12 0.08 0.05 -0.04 2.12 2.09 3ii5B1 VAL 668 HG13 -0.05 0.02 -0.05 -0.04 0.97 0.85 3ii5B1 VAL 668 HG23 -0.24 0.01 -0.05 -0.04 0.95 0.63 3ii5B1 GLY 669 H -0.21 0.43 -0.34 -0.55 8.43 7.77 3ii5B1 GLY 669 HA2 -0.19 -0.00 0.47 -0.51 4.01 3.78 3ii5B1 GLY 669 HA3 -0.22 0.10 0.29 -0.51 4.01 3.67 3ii5B1 ARG 670 H -0.52 0.31 -0.37 -0.55 8.46 7.34 3ii5B1 ARG 670 HA -0.44 0.17 0.88 -0.75 4.34 4.19 3ii5B1 ARG 670 HB2 -1.71 -0.06 0.09 -0.04 1.90 0.18 3ii5B1 ARG 670 HB3 -1.25 -0.05 0.13 -0.04 1.80 0.58 3ii5B1 ARG 670 HG2 -0.98 0.31 -0.00 -0.04 1.67 0.96 3ii5B1 ARG 670 HG3 -0.97 -0.09 -0.02 -0.04 1.67 0.55 3ii5B1 ARG 670 HD2 -0.26 -0.07 -0.01 -0.04 3.22 2.84 3ii5B1 ARG 670 HD3 -0.35 0.13 -0.11 -0.04 3.22 2.84 3ii5B1 GLY 671 H -0.31 0.38 -0.05 -0.55 8.43 7.90 3ii5B1 GLY 671 HA2 -0.12 0.11 0.39 -0.51 4.01 3.88 3ii5B1 GLY 671 HA3 -0.14 0.04 0.57 -0.51 4.01 3.98 3ii5B1 TYR 672 H -0.32 0.29 -0.06 -0.55 8.29 7.65 3ii5B1 TYR 672 HA -0.06 0.12 0.58 -0.75 4.56 4.45 3ii5B1 TYR 672 HB2 -0.12 -0.05 0.03 -0.04 3.06 2.88 3ii5B1 TYR 672 HB3 -0.05 -0.05 0.03 -0.04 2.98 2.87 3ii5B1 TYR 672 HD2 -0.10 0.01 -0.11 -0.04 7.15 6.91 3ii5B1 TYR 672 HE2 -0.03 -0.01 -0.03 -0.04 6.85 6.73 3ii5B1 LEU 673 H -0.06 0.22 -0.18 -0.55 8.37 7.80 3ii5B1 LEU 673 HA -0.01 0.18 0.81 -0.75 4.35 4.58 3ii5B1 LEU 673 HB2 -0.10 -0.02 -0.15 -0.04 1.64 1.32 3ii5B1 LEU 673 HB3 -0.22 -0.05 -0.18 -0.04 1.64 1.15 3ii5B1 LEU 673 HG -0.43 0.04 -0.24 -0.04 1.64 0.97 3ii5B1 LEU 673 HD13 -0.02 -0.02 0.01 -0.04 0.93 0.86 3ii5B1 LEU 673 HD23 -0.75 -0.01 -0.08 -0.04 0.89 0.01 3ii5B1 SER 674 H 0.06 0.31 0.13 -0.55 8.46 8.41 3ii5B1 SER 674 HA 0.15 0.12 0.39 -0.75 4.49 4.39 3ii5B1 SER 674 HB2 0.06 0.06 0.11 -0.04 3.95 4.13 3ii5B1 SER 674 HB3 0.04 0.09 -0.26 -0.04 3.93 3.77 3ii5B1 PRO 675 HA -0.25 -0.08 0.27 -0.51 4.44 3.88 3ii5B1 PRO 675 HB2 -0.46 0.04 -0.13 -0.04 2.28 1.69 3ii5B1 PRO 675 HB3 -1.22 -0.00 0.03 -0.04 2.02 0.79 3ii5B1 PRO 675 HG2 -0.33 0.10 0.00 -0.04 2.03 1.76 3ii5B1 PRO 675 HG3 -0.41 0.06 0.04 -0.04 2.03 1.68 3ii5B1 PRO 675 HD2 -0.05 0.14 0.11 -0.04 3.68 3.84 3ii5B1 PRO 675 HD3 0.07 0.18 0.18 -0.04 3.65 4.04 3ii5B1 ASP 676 H -0.05 0.06 0.12 -0.55 8.40 7.98 3ii5B1 ASP 676 HA 0.04 0.14 0.67 -0.75 4.63 4.73 3ii5B1 ASP 676 HB2 0.06 0.03 0.12 -0.04 2.71 2.87 3ii5B1 ASP 676 HB3 0.10 -0.00 0.18 -0.04 2.70 2.93 3ii5B1 LEU 677 H 0.05 0.29 0.15 -0.55 8.37 8.32 3ii5B1 LEU 677 HA 0.16 0.10 0.21 -0.75 4.35 4.07 3ii5B1 LEU 677 HB2 0.04 -0.01 0.08 -0.04 1.64 1.71 3ii5B1 LEU 677 HB3 0.04 0.02 0.02 -0.04 1.64 1.68 3ii5B1 LEU 677 HG 0.03 0.12 0.00 -0.04 1.64 1.75 3ii5B1 LEU 677 HD13 0.02 0.02 -0.03 -0.04 0.93 0.89 3ii5B1 LEU 677 HD23 0.09 -0.02 -0.21 -0.04 0.89 0.72 3ii5B1 SER 678 H 0.04 0.06 -0.22 -0.55 8.46 7.80 3ii5B1 SER 678 HA 0.01 0.11 0.32 -0.75 4.49 4.18 3ii5B1 SER 678 HB2 0.01 0.04 0.13 -0.04 3.95 4.08 3ii5B1 SER 678 HB3 0.02 -0.03 0.07 -0.04 3.93 3.95 3ii5B1 LYS 679 H 0.04 0.25 -0.95 -0.55 8.42 7.21 3ii5B1 LYS 679 HA -0.01 0.13 0.68 -0.75 4.32 4.36 3ii5B1 LYS 679 HB2 0.01 0.11 0.00 -0.04 1.87 1.95 3ii5B1 LYS 679 HB3 -0.04 -0.01 0.11 -0.04 1.79 1.80 3ii5B1 LYS 679 HG2 0.02 0.01 -0.08 -0.04 1.46 1.37 3ii5B1 LYS 679 HG3 0.06 -0.08 -0.12 -0.04 1.46 1.28 3ii5B1 LYS 679 HD2 0.06 -0.09 -0.01 -0.04 1.69 1.62 3ii5B1 LYS 679 HD3 0.14 -0.02 0.00 -0.04 1.68 1.76 3ii5B1 LYS 679 HE2 -0.01 0.08 -0.01 -0.04 2.99 3.01 3ii5B1 LYS 679 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 3ii5B1 VAL 680 H -0.03 0.30 -0.18 -0.55 8.24 7.78 3ii5B1 VAL 680 HA -0.12 0.21 0.55 -0.75 4.13 4.02 3ii5B1 VAL 680 HB -0.06 -0.02 0.04 -0.04 2.12 2.04 3ii5B1 VAL 680 HG13 -0.06 0.06 0.03 -0.04 0.97 0.96 3ii5B1 VAL 680 HG23 -0.02 -0.00 -0.04 -0.04 0.95 0.85 3ii5B1 ARG 681 H -0.07 0.53 0.33 -0.55 8.46 8.70 3ii5B1 ARG 681 HA -0.03 0.04 0.42 -0.75 4.34 4.01 3ii5B1 ARG 681 HB2 -0.04 -0.02 0.13 -0.04 1.90 1.94 3ii5B1 ARG 681 HB3 -0.03 -0.15 0.09 -0.04 1.80 1.68 3ii5B1 ARG 681 HG2 -0.04 0.00 0.10 -0.04 1.67 1.69 3ii5B1 ARG 681 HG3 -0.06 0.28 0.17 -0.04 1.67 2.03 3ii5B1 ARG 681 HD2 -0.02 -0.12 0.03 -0.04 3.22 3.06 3ii5B1 ARG 681 HD3 -0.03 0.03 0.02 -0.04 3.22 3.19 3ii5B1 SER 682 H -0.02 0.12 0.19 -0.55 8.46 8.20 3ii5B1 SER 682 HA -0.01 0.16 0.27 -0.75 4.49 4.16 3ii5B1 SER 682 HB2 -0.01 0.00 0.03 -0.04 3.95 3.94 3ii5B1 SER 682 HB3 -0.01 0.05 0.13 -0.04 3.93 4.06 3ii5B1 ASN 683 H -0.01 0.05 -0.26 -0.55 8.53 7.76 3ii5B1 ASN 683 HA -0.01 0.11 0.47 -0.75 4.76 4.58 3ii5B1 ASN 683 HB2 -0.01 -0.04 0.17 -0.04 2.88 2.96 3ii5B1 ASN 683 HB3 -0.01 -0.00 0.09 -0.04 2.79 2.83 3ii5B1 ASN 683 HD21 -0.00 0.07 0.01 -0.04 7.03 7.06 3ii5B1 ASN 683 HD22 -0.00 -0.10 0.06 -0.04 7.74 7.65 3ii5B1 CYS 684 H -0.02 0.42 -0.66 -0.55 8.50 7.70 3ii5B1 CYS 684 HA -0.01 0.06 0.60 -0.75 4.58 4.47 3ii5B1 CYS 684 HB2 -0.03 -0.04 0.02 -0.04 2.97 2.88 3ii5B1 CYS 684 HB3 -0.02 0.19 0.05 -0.04 2.97 3.15 3ii5B1 PRO 685 HA -0.00 0.07 0.34 -0.51 4.44 4.33 3ii5B1 PRO 685 HB2 0.00 -0.19 0.09 -0.04 2.28 2.14 3ii5B1 PRO 685 HB3 0.00 0.10 0.11 -0.04 2.02 2.19 3ii5B1 PRO 685 HG2 -0.00 0.05 0.08 -0.04 2.03 2.11 3ii5B1 PRO 685 HG3 -0.00 0.13 0.13 -0.04 2.03 2.24 3ii5B1 PRO 685 HD2 -0.01 0.02 0.19 -0.04 3.68 3.84 3ii5B1 PRO 685 HD3 -0.01 0.43 0.43 -0.04 3.65 4.46 3ii5B1 LYS 686 H -0.00 0.20 0.19 -0.55 8.42 8.26 3ii5B1 LYS 686 HA 0.00 0.13 0.38 -0.75 4.32 4.08 3ii5B1 LYS 686 HB2 0.00 -0.02 0.12 -0.04 1.87 1.93 3ii5B1 LYS 686 HB3 0.00 0.01 0.05 -0.04 1.79 1.81 3ii5B1 LYS 686 HG2 0.00 0.06 0.09 -0.04 1.46 1.57 3ii5B1 LYS 686 HG3 0.00 0.01 0.13 -0.04 1.46 1.56 3ii5B1 LYS 686 HD2 0.00 -0.01 0.04 -0.04 1.69 1.68 3ii5B1 LYS 686 HD3 0.00 -0.01 0.03 -0.04 1.68 1.66 3ii5B1 LYS 686 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 3ii5B1 LYS 686 HE3 0.00 0.03 0.03 -0.04 2.99 3.00 3ii5B1 ALA 687 H 0.00 0.10 -0.35 -0.55 8.40 7.61 3ii5B1 ALA 687 HA 0.01 0.08 0.40 -0.75 4.34 4.08 3ii5B1 ALA 687 HB3 0.01 0.03 0.03 -0.04 1.41 1.44 3ii5B1 MET 688 H 0.00 0.43 -0.23 -0.55 8.47 8.13 3ii5B1 MET 688 HA 0.01 0.07 0.56 -0.75 4.52 4.41 3ii5B1 MET 688 HB2 0.00 -0.02 0.05 -0.04 2.15 2.14 3ii5B1 MET 688 HB3 -0.00 0.19 0.04 -0.04 2.03 2.21 3ii5B1 MET 688 HG2 -0.02 0.01 -0.07 -0.04 2.63 2.51 3ii5B1 MET 688 HG3 -0.02 0.01 -0.31 -0.04 2.56 2.21 3ii5B1 MET 688 HE3 0.01 0.00 -0.04 -0.04 2.10 2.04 3ii5B1 LYS 689 H -0.00 0.42 -0.15 -0.55 8.42 8.13 3ii5B1 LYS 689 HA -0.00 0.05 0.37 -0.75 4.32 3.99 3ii5B1 LYS 689 HB2 -0.00 0.08 0.00 -0.04 1.87 1.91 3ii5B1 LYS 689 HB3 0.00 0.07 0.03 -0.04 1.79 1.85 3ii5B1 LYS 689 HG2 0.01 -0.05 -0.09 -0.04 1.46 1.28 3ii5B1 LYS 689 HG3 0.01 -0.00 0.02 -0.04 1.46 1.44 3ii5B1 LYS 689 HD2 -0.00 0.08 -0.04 -0.04 1.69 1.68 3ii5B1 LYS 689 HD3 0.00 -0.01 -0.06 -0.04 1.68 1.57 3ii5B1 LYS 689 HE2 0.01 -0.07 -0.12 -0.04 2.99 2.78 3ii5B1 LYS 689 HE3 0.02 0.09 -0.14 -0.04 2.99 2.92 3ii5B1 ARG 690 H 0.01 0.44 -0.23 -0.55 8.46 8.12 3ii5B1 ARG 690 HA 0.01 0.05 0.49 -0.75 4.34 4.13 3ii5B1 ARG 690 HB2 0.01 0.08 0.10 -0.04 1.90 2.04 3ii5B1 ARG 690 HB3 0.01 0.05 0.10 -0.04 1.80 1.92 3ii5B1 ARG 690 HG2 0.01 -0.00 -0.15 -0.04 1.67 1.48 3ii5B1 ARG 690 HG3 0.01 -0.02 0.02 -0.04 1.67 1.64 3ii5B1 ARG 690 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.15 3ii5B1 ARG 690 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.14 3ii5B1 LEU 691 H 0.01 0.47 -0.25 -0.55 8.37 8.06 3ii5B1 LEU 691 HA 0.02 0.01 0.42 -0.75 4.35 4.05 3ii5B1 LEU 691 HB2 0.03 0.04 0.12 -0.04 1.64 1.79 3ii5B1 LEU 691 HB3 0.03 0.08 0.18 -0.04 1.64 1.89 3ii5B1 LEU 691 HG 0.07 -0.02 -0.28 -0.04 1.64 1.36 3ii5B1 LEU 691 HD13 0.02 -0.02 0.01 -0.04 0.93 0.89 3ii5B1 LEU 691 HD23 0.10 -0.01 -0.09 -0.04 0.89 0.85 3ii5B1 MET 692 H 0.01 0.69 -0.16 -0.55 8.47 8.46 3ii5B1 MET 692 HA -0.01 -0.01 0.43 -0.75 4.52 4.18 3ii5B1 MET 692 HB2 -0.01 0.04 0.05 -0.04 2.15 2.18 3ii5B1 MET 692 HB3 0.00 0.11 0.10 -0.04 2.03 2.20 3ii5B1 MET 692 HG2 0.00 -0.02 -0.24 -0.04 2.63 2.33 3ii5B1 MET 692 HG3 -0.03 0.02 0.01 -0.04 2.56 2.52 3ii5B1 MET 692 HE3 -0.03 -0.01 -0.18 -0.04 2.10 1.83 3ii5B1 ALA 693 H 0.00 0.45 -0.33 -0.55 8.40 7.98 3ii5B1 ALA 693 HA -0.01 0.03 0.34 -0.75 4.34 3.94 3ii5B1 ALA 693 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 3ii5B1 GLU 694 H 0.01 0.34 -0.38 -0.55 8.60 8.01 3ii5B1 GLU 694 HA 0.01 0.06 0.56 -0.75 4.29 4.16 3ii5B1 GLU 694 HB2 0.01 0.12 0.17 -0.04 2.09 2.34 3ii5B1 GLU 694 HB3 0.00 -0.02 0.02 -0.04 1.99 1.95 3ii5B1 GLU 694 HG2 0.01 0.01 0.06 -0.04 2.34 2.38 3ii5B1 GLU 694 HG3 0.01 0.01 0.01 -0.04 2.34 2.32 3ii5B1 CYS 695 H 0.00 0.37 -0.19 -0.55 8.50 8.13 3ii5B1 CYS 695 HA 0.01 0.06 0.52 -0.75 4.58 4.41 3ii5B1 CYS 695 HB2 -0.00 0.10 0.15 -0.04 2.97 3.18 3ii5B1 CYS 695 HB3 0.03 0.09 0.09 -0.04 2.97 3.14 3ii5B1 LEU 696 H -0.03 0.22 -0.43 -0.55 8.37 7.58 3ii5B1 LEU 696 HA -0.25 0.13 0.62 -0.75 4.35 4.10 3ii5B1 LEU 696 HB2 -0.05 0.05 0.02 -0.04 1.64 1.62 3ii5B1 LEU 696 HB3 -0.09 -0.06 0.07 -0.04 1.64 1.52 3ii5B1 LEU 696 HG -0.15 0.14 -0.05 -0.04 1.64 1.54 3ii5B1 LEU 696 HD13 -0.13 -0.02 -0.13 -0.04 0.93 0.61 3ii5B1 LEU 696 HD23 -0.61 -0.01 -0.18 -0.04 0.89 0.04 3ii5B1 LYS 697 H 0.04 0.17 -0.56 -0.55 8.42 7.52 3ii5B1 LYS 697 HA 0.05 -0.03 0.36 -0.75 4.32 3.94 3ii5B1 LYS 697 HB2 0.05 0.11 -0.13 -0.04 1.87 1.86 3ii5B1 LYS 697 HB3 0.04 -0.19 -0.09 -0.04 1.79 1.50 3ii5B1 LYS 697 HG2 0.02 0.07 0.17 -0.04 1.46 1.68 3ii5B1 LYS 697 HG3 0.02 0.12 -0.02 -0.04 1.46 1.54 3ii5B1 LYS 697 HD2 0.02 -0.12 0.04 -0.04 1.69 1.59 3ii5B1 LYS 697 HD3 0.02 0.02 0.05 -0.04 1.68 1.73 3ii5B1 LYS 697 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 3ii5B1 LYS 697 HE3 0.01 0.01 0.03 -0.04 2.99 3.00 3ii5B1 LYS 698 H 0.04 0.08 0.18 -0.55 8.42 8.17 3ii5B1 LYS 698 HA 0.03 0.16 0.47 -0.75 4.32 4.23 3ii5B1 LYS 698 HB2 -0.00 -0.07 0.12 -0.04 1.87 1.88 3ii5B1 LYS 698 HB3 -0.04 -0.00 0.08 -0.04 1.79 1.79 3ii5B1 LYS 698 HG2 -0.00 0.05 0.12 -0.04 1.46 1.59 3ii5B1 LYS 698 HG3 0.04 0.03 0.10 -0.04 1.46 1.59 3ii5B1 LYS 698 HD2 0.00 -0.06 0.06 -0.04 1.69 1.65 3ii5B1 LYS 698 HD3 -0.03 -0.00 0.09 -0.04 1.68 1.69 3ii5B1 LYS 698 HE2 0.00 0.25 0.05 -0.04 2.99 3.25 3ii5B1 LYS 698 HE3 -0.01 0.01 0.01 -0.04 2.99 2.95 3ii5B1 LYS 699 H 0.01 0.06 -0.24 -0.55 8.42 7.71 3ii5B1 LYS 699 HA -0.02 0.16 0.88 -0.75 4.32 4.58 3ii5B1 LYS 699 HB2 0.00 0.02 0.10 -0.04 1.87 1.95 3ii5B1 LYS 699 HB3 -0.00 -0.10 -0.01 -0.04 1.79 1.63 3ii5B1 LYS 699 HG2 -0.02 0.03 0.01 -0.04 1.46 1.43 3ii5B1 LYS 699 HG3 -0.02 0.04 -0.09 -0.04 1.46 1.35 3ii5B1 LYS 699 HD2 -0.01 -0.04 -0.02 -0.04 1.69 1.58 3ii5B1 LYS 699 HD3 -0.01 0.03 -0.02 -0.04 1.68 1.64 3ii5B1 LYS 699 HE2 -0.01 0.04 -0.02 -0.04 2.99 2.96 3ii5B1 LYS 699 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.93 3ii5B1 ARG 700 H -0.02 0.22 0.10 -0.55 8.46 8.21 3ii5B1 ARG 700 HA 0.02 0.14 0.24 -0.75 4.34 3.99 3ii5B1 ARG 700 HB2 -0.02 0.03 0.08 -0.04 1.90 1.94 3ii5B1 ARG 700 HB3 -0.02 -0.03 0.11 -0.04 1.80 1.82 3ii5B1 ARG 700 HG2 -0.00 0.04 -0.32 -0.04 1.67 1.35 3ii5B1 ARG 700 HG3 0.01 -0.06 -0.09 -0.04 1.67 1.49 3ii5B1 ARG 700 HD2 -0.02 -0.11 -0.09 -0.04 3.22 2.95 3ii5B1 ARG 700 HD3 -0.03 0.05 -0.07 -0.04 3.22 3.13 3ii5B1 ASP 701 H -0.00 0.04 -0.31 -0.55 8.40 7.58 3ii5B1 ASP 701 HA 0.01 0.06 0.29 -0.75 4.63 4.24 3ii5B1 ASP 701 HB2 -0.00 -0.00 -0.01 -0.04 2.71 2.65 3ii5B1 ASP 701 HB3 0.00 0.03 0.06 -0.04 2.70 2.75 3ii5B1 GLU 702 H 0.01 0.65 -0.32 -0.55 8.60 8.40 3ii5B1 GLU 702 HA 0.01 0.09 0.63 -0.75 4.29 4.27 3ii5B1 GLU 702 HB2 0.01 0.07 0.08 -0.04 2.09 2.21 3ii5B1 GLU 702 HB3 0.01 -0.01 0.10 -0.04 1.99 2.06 3ii5B1 GLU 702 HG2 0.01 0.01 0.01 -0.04 2.34 2.33 3ii5B1 GLU 702 HG3 0.00 -0.08 -0.09 -0.04 2.34 2.13 3ii5B1 ARG 703 H 0.03 0.37 -0.23 -0.55 8.46 8.08 3ii5B1 ARG 703 HA 0.02 0.27 0.68 -0.75 4.34 4.55 3ii5B1 ARG 703 HB2 0.05 -0.10 0.10 -0.04 1.90 1.90 3ii5B1 ARG 703 HB3 0.04 0.02 0.09 -0.04 1.80 1.92 3ii5B1 ARG 703 HG2 0.06 -0.05 -0.19 -0.04 1.67 1.44 3ii5B1 ARG 703 HG3 0.06 -0.04 -0.09 -0.04 1.67 1.56 3ii5B1 ARG 703 HD2 0.13 0.13 -0.03 -0.04 3.22 3.41 3ii5B1 ARG 703 HD3 0.18 0.23 -0.24 -0.04 3.22 3.35 3ii5B1 PRO 704 HA -0.01 0.05 0.47 -0.51 4.44 4.44 3ii5B1 PRO 704 HB2 -0.05 -0.02 -0.01 -0.04 2.28 2.15 3ii5B1 PRO 704 HB3 -0.02 0.03 0.07 -0.04 2.02 2.06 3ii5B1 PRO 704 HG2 -0.08 -0.03 -0.09 -0.04 2.03 1.79 3ii5B1 PRO 704 HG3 -0.02 0.03 -0.04 -0.04 2.03 1.96 3ii5B1 PRO 704 HD2 -0.01 0.12 0.08 -0.04 3.68 3.83 3ii5B1 PRO 704 HD3 -0.00 0.25 0.15 -0.04 3.65 4.00 3ii5B1 LEU 705 H -0.01 0.07 0.16 -0.55 8.37 8.04 3ii5B1 LEU 705 HA -0.04 0.24 0.82 -0.75 4.35 4.61 3ii5B1 LEU 705 HB2 0.03 -0.03 0.09 -0.04 1.64 1.70 3ii5B1 LEU 705 HB3 0.08 -0.07 0.15 -0.04 1.64 1.76 3ii5B1 LEU 705 HG 0.05 0.09 -0.11 -0.04 1.64 1.63 3ii5B1 LEU 705 HD13 0.11 0.01 0.01 -0.04 0.93 1.03 3ii5B1 LEU 705 HD23 0.16 0.03 -0.08 -0.04 0.89 0.97 3ii5B1 PHE 706 H 0.13 0.18 0.13 -0.55 8.34 8.23 3ii5B1 PHE 706 HA -0.13 0.05 0.21 -0.75 4.62 4.00 3ii5B1 PHE 706 HB2 -0.17 0.05 0.13 -0.04 3.15 3.11 3ii5B1 PHE 706 HB3 -0.20 0.05 0.02 -0.04 3.06 2.88 3ii5B1 PHE 706 HD2 -0.34 -0.01 0.02 -0.04 7.28 6.90 3ii5B1 PHE 706 HE2 -0.83 -0.00 -0.09 -0.04 7.38 6.42 3ii5B1 PHE 706 HZ -0.36 0.02 -0.09 -0.04 7.32 6.85 3ii5B1 PRO 707 HA 0.02 0.09 0.53 -0.51 4.44 4.58 3ii5B1 PRO 707 HB2 0.02 -0.01 0.02 -0.04 2.28 2.27 3ii5B1 PRO 707 HB3 0.01 0.09 0.07 -0.04 2.02 2.15 3ii5B1 PRO 707 HG2 0.02 0.07 0.05 -0.04 2.03 2.12 3ii5B1 PRO 707 HG3 0.00 0.12 0.08 -0.04 2.03 2.20 3ii5B1 PRO 707 HD2 0.05 -0.04 0.00 -0.04 3.68 3.66 3ii5B1 PRO 707 HD3 0.06 0.16 0.14 -0.04 3.65 3.97 3ii5B1 GLN 708 H 0.00 0.16 -0.29 -0.55 8.47 7.80 3ii5B1 GLN 708 HA 0.00 0.06 0.40 -0.75 4.36 4.06 3ii5B1 GLN 708 HB2 0.00 -0.03 0.08 -0.04 2.15 2.17 3ii5B1 GLN 708 HB3 -0.02 0.10 0.12 -0.04 2.02 2.17 3ii5B1 GLN 708 HG2 -0.00 -0.02 -0.13 -0.04 2.40 2.21 3ii5B1 GLN 708 HG3 0.00 -0.00 0.03 -0.04 2.39 2.38 3ii5B1 GLN 708 HE21 -0.00 0.06 -0.02 -0.04 6.97 6.96 3ii5B1 GLN 708 HE22 -0.00 -0.02 -0.07 -0.04 7.69 7.56 3ii5B1 ILE 709 H -0.06 0.44 -0.05 -0.55 8.25 8.04 3ii5B1 ILE 709 HA -0.02 0.05 0.40 -0.75 4.18 3.85 3ii5B1 ILE 709 HB -0.17 -0.03 0.09 -0.04 1.89 1.74 3ii5B1 ILE 709 HG12 -0.12 0.03 -0.09 -0.04 1.49 1.27 3ii5B1 ILE 709 HG13 -0.18 0.11 -0.19 -0.04 1.21 0.91 3ii5B1 ILE 709 HG23 -0.09 -0.00 -0.21 -0.04 0.93 0.59 3ii5B1 ILE 709 HD13 -0.71 -0.00 -0.23 -0.04 0.88 -0.10 3ii5B1 LEU 710 H 0.04 0.82 -0.03 -0.55 8.37 8.65 3ii5B1 LEU 710 HA 0.04 -0.00 0.35 -0.75 4.35 3.98 3ii5B1 LEU 710 HB2 0.04 0.02 0.03 -0.04 1.64 1.69 3ii5B1 LEU 710 HB3 0.03 0.08 0.13 -0.04 1.64 1.84 3ii5B1 LEU 710 HG 0.02 -0.02 -0.22 -0.04 1.64 1.39 3ii5B1 LEU 710 HD13 0.02 -0.03 -0.06 -0.04 0.93 0.82 3ii5B1 LEU 710 HD23 0.01 0.01 -0.07 -0.04 0.89 0.79 3ii5B1 ALA 711 H 0.02 0.52 -0.11 -0.55 8.40 8.28 3ii5B1 ALA 711 HA 0.02 -0.00 0.43 -0.75 4.34 4.04 3ii5B1 ALA 711 HB3 0.01 0.03 0.12 -0.04 1.41 1.53 3ii5B1 SER 712 H 0.01 0.63 -0.08 -0.55 8.46 8.48 3ii5B1 SER 712 HA 0.02 -0.05 0.37 -0.75 4.49 4.08 3ii5B1 SER 712 HB2 0.01 -0.04 0.12 -0.04 3.95 4.00 3ii5B1 SER 712 HB3 0.02 0.18 0.23 -0.04 3.93 4.32 3ii5B1 ILE 713 H 0.04 0.49 -0.35 -0.55 8.25 7.88 3ii5B1 ILE 713 HA 0.04 0.01 0.50 -0.75 4.18 3.97 3ii5B1 ILE 713 HB 0.06 0.09 0.11 -0.04 1.89 2.11 3ii5B1 ILE 713 HG12 0.09 -0.06 -0.06 -0.04 1.49 1.42 3ii5B1 ILE 713 HG13 0.09 0.26 -0.01 -0.04 1.21 1.52 3ii5B1 ILE 713 HG23 0.06 -0.03 -0.12 -0.04 0.93 0.80 3ii5B1 ILE 713 HD13 0.24 -0.03 -0.16 -0.04 0.88 0.89 3ii5B1 GLU 714 H 0.03 0.77 0.11 -0.55 8.60 8.97 3ii5B1 GLU 714 HA 0.02 -0.01 0.50 -0.75 4.29 4.04 3ii5B1 GLU 714 HB2 0.02 0.14 0.26 -0.04 2.09 2.47 3ii5B1 GLU 714 HB3 0.01 -0.07 0.02 -0.04 1.99 1.91 3ii5B1 GLU 714 HG2 0.02 -0.05 0.04 -0.04 2.34 2.31 3ii5B1 GLU 714 HG3 0.02 0.06 0.06 -0.04 2.34 2.44 3ii5B1 LEU 715 H 0.02 0.62 -0.26 -0.55 8.37 8.19 3ii5B1 LEU 715 HA 0.01 0.01 0.36 -0.75 4.35 3.97 3ii5B1 LEU 715 HB2 0.01 0.00 0.03 -0.04 1.64 1.64 3ii5B1 LEU 715 HB3 0.01 0.17 0.08 -0.04 1.64 1.87 3ii5B1 LEU 715 HG 0.01 -0.04 -0.07 -0.04 1.64 1.50 3ii5B1 LEU 715 HD13 0.01 -0.01 0.00 -0.04 0.93 0.89 3ii5B1 LEU 715 HD23 0.01 -0.00 -0.05 -0.04 0.89 0.80 3ii5B1 LEU 716 H 0.02 0.39 -0.18 -0.55 8.37 8.04 3ii5B1 LEU 716 HA 0.01 0.08 0.54 -0.75 4.35 4.22 3ii5B1 LEU 716 HB2 0.01 -0.09 0.05 -0.04 1.64 1.57 3ii5B1 LEU 716 HB3 0.01 0.04 0.05 -0.04 1.64 1.70 3ii5B1 LEU 716 HG 0.02 0.23 0.02 -0.04 1.64 1.87 3ii5B1 LEU 716 HD13 0.01 -0.03 -0.21 -0.04 0.93 0.66 3ii5B1 LEU 716 HD23 0.02 -0.01 -0.15 -0.04 0.89 0.71 3ii5B1 ALA 717 H 0.01 0.35 -0.42 -0.55 8.40 7.80 3ii5B1 ALA 717 HA 0.01 0.02 0.46 -0.75 4.34 4.08 3ii5B1 ALA 717 HB3 0.01 0.03 0.06 -0.04 1.41 1.47 3ii5B1 ARG 718 H 0.01 0.28 -0.26 -0.55 8.46 7.93 3ii5B1 ARG 718 HA 0.00 0.06 0.53 -0.75 4.34 4.18 3ii5B1 ARG 718 HB2 0.01 0.08 0.18 -0.04 1.90 2.13 3ii5B1 ARG 718 HB3 0.01 -0.04 0.03 -0.04 1.80 1.75 3ii5B1 ARG 718 HG2 0.01 -0.05 0.03 -0.04 1.67 1.62 3ii5B1 ARG 718 HG3 0.01 0.25 0.10 -0.04 1.67 1.98 3ii5B1 ARG 718 HD2 0.01 -0.03 0.02 -0.04 3.22 3.17 3ii5B1 ARG 718 HD3 0.01 -0.04 -0.00 -0.04 3.22 3.15 3ii5B1 SER 719 H 0.01 0.30 -0.05 -0.55 8.46 8.17 3ii5B1 SER 719 HA 0.00 0.06 0.36 -0.75 4.49 4.15 3ii5B1 SER 719 HB2 0.00 -0.02 0.20 -0.04 3.95 4.09 3ii5B1 SER 719 HB3 0.00 -0.03 0.12 -0.04 3.93 3.98 3ii5B1 LEU 720 H 0.00 0.65 -0.64 -0.55 8.37 7.84 3ii5B1 LEU 720 HA 0.00 0.16 0.72 -0.75 4.35 4.48 3ii5B1 LEU 720 HB2 0.00 0.18 -0.05 -0.04 1.64 1.73 3ii5B1 LEU 720 HB3 0.00 0.19 0.00 -0.04 1.64 1.80 3ii5B1 LEU 720 HG 0.00 -0.05 0.06 -0.04 1.64 1.61 3ii5B1 LEU 720 HD13 0.00 -0.02 0.06 -0.04 0.93 0.93 3ii5B1 LEU 720 HD23 0.00 -0.02 0.01 -0.04 0.89 0.83