============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. HIS 16 0.900 -47.709 3.649 14.224 -99.200 -91.000 TRP 22 1.040 -26.709 0.164 10.212 -99.200 -91.000 TRP6 22 1.020 -27.003 2.296 9.244 -99.200 -91.000 PHE 30 1.000 -18.169 8.844 2.606 -99.200 -91.000 TRP 41 1.040 -21.957 3.802 16.994 -99.200 -91.000 TRP6 41 1.020 -20.641 2.878 18.730 -99.200 -91.000 PHE 49 1.000 -20.121 8.833 20.140 -99.200 -91.000 PHE 62 1.000 -26.787 15.162 -2.584 -99.200 -91.000 PHE 84 1.000 -38.783 7.180 9.178 -99.200 -91.000 PHE 85 1.000 -43.228 11.094 14.849 -99.200 -91.000 PHE 103 1.000 -40.141 20.103 13.558 -99.200 -91.000 PHE 115 1.000 -37.174 10.473 4.423 -99.200 -91.000 PHE 132 1.000 -38.505 22.196 8.193 -99.200 -91.000 TYR 168 0.840 -24.997 11.132 -5.952 -99.200 -91.000 PHE 207 1.000 -33.472 -1.987 -14.662 -99.200 -91.000 TYR 243 0.840 -31.321 -15.058 -18.122 -99.200 -91.000 PHE 246 1.000 -34.765 -12.135 -11.617 -99.200 -91.000 PHE 250 1.000 -33.440 -7.268 -16.576 -99.200 -91.000 TYR 265 0.840 -29.634 13.739 -8.751 -99.200 -91.000 TRP 268 1.040 -26.336 20.835 -4.489 -99.200 -91.000 TRP6 268 1.020 -26.541 20.089 -2.266 -99.200 -91.000 PHE 272 1.000 -23.059 23.835 -2.065 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d8bB1 LEU 379 HA 0.01 -0.10 0.19 -0.75 4.35 3.70 3d8bB1 LEU 379 HB2 0.01 0.00 0.07 -0.04 1.64 1.68 3d8bB1 LEU 379 HB3 0.01 -0.01 -0.09 -0.04 1.64 1.51 3d8bB1 GLU 380 H 0.01 0.09 0.08 -0.55 8.60 8.23 3d8bB1 GLU 380 HA 0.01 0.19 0.52 -0.75 4.29 4.26 3d8bB1 GLU 380 HB2 0.01 -0.06 0.19 -0.04 2.09 2.19 3d8bB1 GLU 380 HB3 0.01 -0.11 0.05 -0.04 1.99 1.91 3d8bB1 GLU 380 HG2 0.01 0.05 0.05 -0.04 2.34 2.41 3d8bB1 GLU 380 HG3 0.01 0.05 0.08 -0.04 2.34 2.44 3d8bB1 PRO 381 HA 0.01 0.11 0.32 -0.51 4.44 4.37 3d8bB1 PRO 381 HB2 0.01 0.03 -0.01 -0.04 2.28 2.27 3d8bB1 PRO 381 HB3 0.01 0.10 0.12 -0.04 2.02 2.22 3d8bB1 PRO 381 HG2 0.01 -0.03 0.09 -0.04 2.03 2.06 3d8bB1 PRO 381 HG3 0.01 0.09 0.10 -0.04 2.03 2.19 3d8bB1 PRO 381 HD2 0.01 0.03 0.27 -0.04 3.68 3.94 3d8bB1 PRO 381 HD3 0.01 0.34 0.29 -0.04 3.65 4.25 3d8bB1 LYS 382 H 0.01 0.11 -0.27 -0.55 8.42 7.72 3d8bB1 LYS 382 HA 0.01 0.13 0.51 -0.75 4.32 4.22 3d8bB1 LYS 382 HB2 0.01 0.01 0.07 -0.04 1.87 1.92 3d8bB1 LYS 382 HB3 0.01 0.00 -0.02 -0.04 1.79 1.74 3d8bB1 LYS 382 HG2 0.01 0.02 -0.04 -0.04 1.46 1.41 3d8bB1 LYS 382 HG3 0.01 -0.01 0.04 -0.04 1.46 1.46 3d8bB1 LYS 382 HD2 0.01 0.03 0.01 -0.04 1.69 1.69 3d8bB1 LYS 382 HD3 0.01 -0.01 0.01 -0.04 1.68 1.64 3d8bB1 LYS 382 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.94 3d8bB1 LYS 382 HE3 0.01 0.01 -0.01 -0.04 2.99 2.95 3d8bB1 MET 383 H 0.01 0.21 -0.15 -0.55 8.47 8.00 3d8bB1 MET 383 HA 0.02 0.08 0.55 -0.75 4.52 4.42 3d8bB1 MET 383 HB2 0.02 -0.06 0.09 -0.04 2.15 2.15 3d8bB1 MET 383 HB3 0.02 0.11 0.07 -0.04 2.03 2.19 3d8bB1 MET 383 HG2 0.02 0.04 -0.12 -0.04 2.63 2.53 3d8bB1 MET 383 HG3 0.02 -0.01 0.04 -0.04 2.56 2.56 3d8bB1 MET 383 HE3 0.01 0.00 -0.03 -0.04 2.10 2.05 3d8bB1 ILE 384 H 0.02 0.43 -0.11 -0.55 8.25 8.04 3d8bB1 ILE 384 HA 0.03 0.07 0.40 -0.75 4.18 3.93 3d8bB1 ILE 384 HB 0.02 0.06 0.07 -0.04 1.89 2.00 3d8bB1 ILE 384 HG12 0.02 0.02 -0.06 -0.04 1.49 1.43 3d8bB1 ILE 384 HG13 0.02 0.02 -0.13 -0.04 1.21 1.08 3d8bB1 ILE 384 HG23 0.04 0.01 -0.11 -0.04 0.93 0.82 3d8bB1 ILE 384 HD13 0.02 0.00 -0.18 -0.04 0.88 0.68 3d8bB1 GLU 385 H 0.02 0.48 -0.24 -0.55 8.60 8.32 3d8bB1 GLU 385 HA 0.03 0.05 0.39 -0.75 4.29 4.02 3d8bB1 GLU 385 HB2 0.02 0.04 0.23 -0.04 2.09 2.34 3d8bB1 GLU 385 HB3 0.02 -0.01 -0.09 -0.04 1.99 1.86 3d8bB1 GLU 385 HG2 0.01 -0.00 0.04 -0.04 2.34 2.35 3d8bB1 GLU 385 HG3 0.01 0.06 0.04 -0.04 2.34 2.42 3d8bB1 LEU 386 H 0.03 0.45 -0.19 -0.55 8.37 8.11 3d8bB1 LEU 386 HA 0.03 0.01 0.44 -0.75 4.35 4.08 3d8bB1 LEU 386 HB2 0.02 0.16 0.21 -0.04 1.64 1.99 3d8bB1 LEU 386 HB3 0.03 0.07 0.09 -0.04 1.64 1.79 3d8bB1 LEU 386 HG 0.02 -0.02 0.06 -0.04 1.64 1.65 3d8bB1 LEU 386 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 3d8bB1 LEU 386 HD23 0.02 -0.01 -0.11 -0.04 0.89 0.74 3d8bB1 ILE 387 H 0.05 0.58 -0.19 -0.55 8.25 8.14 3d8bB1 ILE 387 HA 0.07 -0.04 0.49 -0.75 4.18 3.95 3d8bB1 ILE 387 HB 0.07 0.12 0.13 -0.04 1.89 2.17 3d8bB1 ILE 387 HG12 0.03 -0.05 -0.03 -0.04 1.49 1.40 3d8bB1 ILE 387 HG13 0.04 -0.04 0.01 -0.04 1.21 1.17 3d8bB1 ILE 387 HG23 0.14 0.00 -0.11 -0.04 0.93 0.92 3d8bB1 ILE 387 HD13 0.02 0.00 -0.24 -0.04 0.88 0.61 3d8bB1 MET 388 H 0.08 0.59 -0.08 -0.55 8.47 8.51 3d8bB1 MET 388 HA 0.13 0.03 0.32 -0.75 4.52 4.25 3d8bB1 MET 388 HB2 0.07 0.01 0.14 -0.04 2.15 2.32 3d8bB1 MET 388 HB3 0.08 -0.02 0.03 -0.04 2.03 2.08 3d8bB1 MET 388 HG2 0.09 0.10 0.06 -0.04 2.63 2.84 3d8bB1 MET 388 HG3 0.07 -0.07 -0.03 -0.04 2.56 2.49 3d8bB1 MET 388 HE3 0.08 0.00 -0.02 -0.04 2.10 2.12 3d8bB1 ASN 389 H 0.07 0.35 -0.30 -0.55 8.53 8.10 3d8bB1 ASN 389 HA 0.12 0.10 0.46 -0.75 4.76 4.68 3d8bB1 ASN 389 HB2 0.04 0.03 0.14 -0.04 2.88 3.05 3d8bB1 ASN 389 HB3 0.04 -0.07 -0.03 -0.04 2.79 2.69 3d8bB1 ASN 389 HD21 0.01 -0.07 -0.03 -0.04 7.03 6.89 3d8bB1 ASN 389 HD22 0.02 -0.05 -0.07 -0.04 7.74 7.59 3d8bB1 GLU 390 H 0.05 0.52 0.10 -0.55 8.60 8.73 3d8bB1 GLU 390 HA 0.03 0.16 0.76 -0.75 4.29 4.48 3d8bB1 GLU 390 HB2 0.02 0.04 0.06 -0.04 2.09 2.16 3d8bB1 GLU 390 HB3 0.02 -0.09 0.07 -0.04 1.99 1.95 3d8bB1 GLU 390 HG2 0.03 0.03 0.08 -0.04 2.34 2.44 3d8bB1 GLU 390 HG3 0.02 -0.08 0.02 -0.04 2.34 2.25 3d8bB1 ILE 391 H 0.04 0.26 0.16 -0.55 8.25 8.16 3d8bB1 ILE 391 HA -0.01 0.18 0.83 -0.75 4.18 4.43 3d8bB1 ILE 391 HB 0.11 0.07 0.23 -0.04 1.89 2.26 3d8bB1 ILE 391 HG12 0.04 0.03 -0.05 -0.04 1.49 1.46 3d8bB1 ILE 391 HG13 0.03 -0.07 -0.05 -0.04 1.21 1.08 3d8bB1 ILE 391 HG23 0.09 -0.00 -0.17 -0.04 0.93 0.81 3d8bB1 ILE 391 HD13 0.01 0.02 -0.12 -0.04 0.88 0.76 3d8bB1 MET 392 H -0.02 0.56 0.15 -0.55 8.47 8.61 3d8bB1 MET 392 HA -0.73 0.09 0.77 -0.75 4.52 3.89 3d8bB1 MET 392 HB2 -0.29 -0.10 0.08 -0.04 2.15 1.79 3d8bB1 MET 392 HB3 -0.24 0.20 0.08 -0.04 2.03 2.03 3d8bB1 MET 392 HG2 -0.59 0.12 -0.12 -0.04 2.63 2.01 3d8bB1 MET 392 HG3 -1.10 -0.02 0.05 -0.04 2.56 1.46 3d8bB1 MET 392 HE3 -0.09 -0.00 0.02 -0.04 2.10 1.99 3d8bB1 ASP 393 H -0.42 0.72 0.41 -0.55 8.40 8.55 3d8bB1 ASP 393 HA -0.25 0.07 0.60 -0.75 4.63 4.30 3d8bB1 ASP 393 HB2 0.09 -0.02 0.02 -0.04 2.71 2.76 3d8bB1 ASP 393 HB3 0.05 0.02 0.17 -0.04 2.70 2.90 3d8bB1 HIS 394 H -0.11 0.09 0.15 -0.55 8.41 8.00 3d8bB1 HIS 394 HA -0.06 0.22 0.81 -0.75 4.63 4.86 3d8bB1 HIS 394 HB2 -0.04 -0.05 0.08 -0.04 3.26 3.22 3d8bB1 HIS 394 HB3 -0.04 -0.04 0.17 -0.04 3.20 3.25 3d8bB1 HIS 394 HD2 -0.04 0.00 0.03 -0.04 6.97 6.92 3d8bB1 HIS 394 HE1 -0.07 -0.07 -0.05 -0.04 7.75 7.51 3d8bB1 GLY 395 H -0.04 0.04 -0.08 -0.55 8.43 7.80 3d8bB1 GLY 395 HA2 -0.00 0.10 0.34 -0.51 4.01 3.94 3d8bB1 GLY 395 HA3 -0.03 -0.03 0.28 -0.51 4.01 3.72 3d8bB1 PRO 396 HA -0.05 0.10 0.40 -0.51 4.44 4.38 3d8bB1 PRO 396 HB2 -0.06 0.03 -0.03 -0.04 2.28 2.19 3d8bB1 PRO 396 HB3 -0.05 0.02 0.11 -0.04 2.02 2.06 3d8bB1 PRO 396 HG2 -0.04 -0.01 0.06 -0.04 2.03 2.00 3d8bB1 PRO 396 HG3 -0.03 0.04 0.08 -0.04 2.03 2.08 3d8bB1 PRO 396 HD2 -0.05 0.04 0.14 -0.04 3.68 3.78 3d8bB1 PRO 396 HD3 -0.03 0.10 0.19 -0.04 3.65 3.87 3d8bB1 PRO 397 HA -0.14 0.13 0.60 -0.51 4.44 4.52 3d8bB1 PRO 397 HB2 -0.11 0.01 -0.08 -0.04 2.28 2.06 3d8bB1 PRO 397 HB3 -0.09 0.10 0.09 -0.04 2.02 2.08 3d8bB1 PRO 397 HG2 -0.07 -0.05 0.00 -0.04 2.03 1.87 3d8bB1 PRO 397 HG3 -0.06 0.05 0.04 -0.04 2.03 2.02 3d8bB1 PRO 397 HD2 -0.05 0.01 0.21 -0.04 3.68 3.81 3d8bB1 PRO 397 HD3 -0.05 0.19 0.14 -0.04 3.65 3.89 3d8bB1 VAL 398 H -0.21 0.23 0.09 -0.55 8.24 7.79 3d8bB1 VAL 398 HA -0.15 0.11 0.79 -0.75 4.13 4.13 3d8bB1 VAL 398 HB -0.30 0.00 -0.16 -0.04 2.12 1.63 3d8bB1 VAL 398 HG13 -0.21 -0.00 -0.18 -0.04 0.97 0.54 3d8bB1 VAL 398 HG23 -0.20 0.02 -0.17 -0.04 0.95 0.55 3d8bB1 ASN 399 H -0.13 0.13 0.07 -0.55 8.53 8.06 3d8bB1 ASN 399 HA -0.27 0.29 0.87 -0.75 4.76 4.90 3d8bB1 ASN 399 HB2 -0.05 -0.02 0.01 -0.04 2.88 2.78 3d8bB1 ASN 399 HB3 -0.01 -0.15 0.02 -0.04 2.79 2.62 3d8bB1 ASN 399 HD21 -0.04 0.08 -0.05 -0.04 7.03 6.98 3d8bB1 ASN 399 HD22 -0.03 -0.05 0.04 -0.04 7.74 7.66 3d8bB1 TRP 400 H -0.16 0.24 0.12 -0.55 7.97 7.62 3d8bB1 TRP 400 HA -0.02 0.10 0.34 -0.75 4.62 4.28 3d8bB1 TRP 400 HB2 -0.00 -0.03 0.09 -0.04 3.23 3.25 3d8bB1 TRP 400 HB3 -0.00 0.03 0.00 -0.04 3.23 3.22 3d8bB1 TRP 400 HD1 0.02 -0.00 0.05 -0.04 7.22 7.24 3d8bB1 TRP 400 HE1 0.04 0.09 0.01 -0.04 10.20 10.31 3d8bB1 TRP 400 HE3 -0.02 -0.03 0.01 -0.04 7.59 7.51 3d8bB1 TRP 400 HZ2 0.03 0.07 -0.08 -0.04 7.44 7.42 3d8bB1 TRP 400 HZ3 -0.01 -0.05 -0.06 -0.04 7.13 6.97 3d8bB1 TRP 400 HH2 0.01 -0.02 -0.13 -0.04 7.19 7.01 3d8bB1 GLU 401 H 0.13 0.05 -0.26 -0.55 8.60 7.98 3d8bB1 GLU 401 HA 0.10 0.14 0.28 -0.75 4.29 4.05 3d8bB1 GLU 401 HB2 0.05 -0.01 -0.03 -0.04 2.09 2.07 3d8bB1 GLU 401 HB3 0.05 0.04 0.02 -0.04 1.99 2.05 3d8bB1 GLU 401 HG2 0.06 0.03 -0.01 -0.04 2.34 2.38 3d8bB1 GLU 401 HG3 0.08 0.02 -0.03 -0.04 2.34 2.37 3d8bB1 ASP 402 H 0.01 0.25 -0.49 -0.55 8.40 7.62 3d8bB1 ASP 402 HA -0.00 0.07 0.48 -0.75 4.63 4.43 3d8bB1 ASP 402 HB2 -0.07 0.19 0.02 -0.04 2.71 2.81 3d8bB1 ASP 402 HB3 -0.04 -0.04 0.03 -0.04 2.70 2.61 3d8bB1 ILE 403 H 0.06 0.48 -0.41 -0.55 8.25 7.84 3d8bB1 ILE 403 HA 0.02 0.01 0.67 -0.75 4.18 4.12 3d8bB1 ILE 403 HB 0.15 0.14 0.09 -0.04 1.89 2.23 3d8bB1 ILE 403 HG12 -0.01 -0.10 -0.21 -0.04 1.49 1.13 3d8bB1 ILE 403 HG13 -0.02 -0.03 -0.29 -0.04 1.21 0.82 3d8bB1 ILE 403 HG23 0.06 -0.01 -0.19 -0.04 0.93 0.75 3d8bB1 ILE 403 HD13 0.02 0.00 -0.19 -0.04 0.88 0.67 3d8bB1 ALA 404 H 0.02 0.11 0.09 -0.55 8.40 8.07 3d8bB1 ALA 404 HA 0.03 0.11 0.59 -0.75 4.34 4.32 3d8bB1 ALA 404 HB3 0.02 -0.01 0.04 -0.04 1.41 1.42 3d8bB1 GLY 405 H 0.02 0.11 0.12 -0.55 8.43 8.13 3d8bB1 GLY 405 HA2 0.01 -0.05 0.33 -0.51 4.01 3.79 3d8bB1 GLY 405 HA3 0.00 -0.02 0.48 -0.51 4.01 3.96 3d8bB1 VAL 406 H -0.01 0.09 0.18 -0.55 8.24 7.96 3d8bB1 VAL 406 HA 0.01 -0.04 0.37 -0.75 4.13 3.72 3d8bB1 VAL 406 HB 0.02 -0.11 0.18 -0.04 2.12 2.17 3d8bB1 VAL 406 HG13 -0.05 0.02 0.10 -0.04 0.97 1.00 3d8bB1 VAL 406 HG23 0.04 0.07 -0.26 -0.04 0.95 0.75 3d8bB1 GLU 407 H 0.02 0.03 -0.15 -0.55 8.60 7.96 3d8bB1 GLU 407 HA -0.02 0.22 0.28 -0.75 4.29 4.01 3d8bB1 GLU 407 HB2 0.03 -0.08 0.11 -0.04 2.09 2.11 3d8bB1 GLU 407 HB3 -0.00 0.08 0.00 -0.04 1.99 2.02 3d8bB1 GLU 407 HG2 -0.00 0.04 -0.00 -0.04 2.34 2.33 3d8bB1 GLU 407 HG3 -0.01 0.14 -0.05 -0.04 2.34 2.39 3d8bB1 PHE 408 H 0.16 0.05 -0.05 -0.55 8.34 7.94 3d8bB1 PHE 408 HA -0.04 0.11 0.39 -0.75 4.62 4.32 3d8bB1 PHE 408 HB2 -0.02 0.00 0.10 -0.04 3.15 3.19 3d8bB1 PHE 408 HB3 -0.01 -0.03 0.07 -0.04 3.06 3.05 3d8bB1 PHE 408 HD2 0.00 -0.02 -0.09 -0.04 7.28 7.12 3d8bB1 PHE 408 HE2 0.02 0.03 -0.01 -0.04 7.38 7.38 3d8bB1 PHE 408 HZ 0.02 0.02 0.01 -0.04 7.32 7.33 3d8bB1 ALA 409 H 0.12 0.03 -0.26 -0.55 8.40 7.74 3d8bB1 ALA 409 HA -0.03 0.07 0.42 -0.75 4.34 4.05 3d8bB1 ALA 409 HB3 0.06 0.05 0.03 -0.04 1.41 1.51 3d8bB1 LYS 410 H -0.05 0.54 -0.14 -0.55 8.42 8.21 3d8bB1 LYS 410 HA -0.13 0.02 0.39 -0.75 4.32 3.86 3d8bB1 LYS 410 HB2 -0.14 0.08 0.15 -0.04 1.87 1.92 3d8bB1 LYS 410 HB3 -0.45 -0.04 -0.02 -0.04 1.79 1.24 3d8bB1 LYS 410 HG2 0.34 -0.06 0.01 -0.04 1.46 1.71 3d8bB1 LYS 410 HG3 0.11 -0.06 0.02 -0.04 1.46 1.49 3d8bB1 LYS 410 HD2 0.12 0.02 -0.12 -0.04 1.69 1.66 3d8bB1 LYS 410 HD3 0.02 -0.02 -0.14 -0.04 1.68 1.50 3d8bB1 LYS 410 HE2 0.02 -0.12 -0.04 -0.04 2.99 2.80 3d8bB1 LYS 410 HE3 0.38 -0.07 0.04 -0.04 2.99 3.30 3d8bB1 ALA 411 H -0.25 0.50 -0.11 -0.55 8.40 7.99 3d8bB1 ALA 411 HA -0.33 0.04 0.47 -0.75 4.34 3.76 3d8bB1 ALA 411 HB3 -0.24 0.01 0.10 -0.04 1.41 1.23 3d8bB1 THR 412 H -0.43 0.55 -0.09 -0.55 8.28 7.77 3d8bB1 THR 412 HA -0.25 0.04 0.39 -0.75 4.39 3.82 3d8bB1 THR 412 HB -0.26 0.03 0.12 -0.04 4.32 4.18 3d8bB1 THR 412 HG23 -0.10 -0.01 -0.03 -0.04 1.22 1.05 3d8bB1 ILE 413 H -0.13 0.58 -0.14 -0.55 8.25 8.01 3d8bB1 ILE 413 HA 0.04 0.05 0.40 -0.75 4.18 3.91 3d8bB1 ILE 413 HB 0.10 0.07 0.11 -0.04 1.89 2.13 3d8bB1 ILE 413 HG12 0.11 -0.01 -0.06 -0.04 1.49 1.50 3d8bB1 ILE 413 HG13 0.04 0.02 0.03 -0.04 1.21 1.26 3d8bB1 ILE 413 HG23 0.31 -0.00 -0.17 -0.04 0.93 1.03 3d8bB1 ILE 413 HD13 0.16 -0.03 -0.15 -0.04 0.88 0.82 3d8bB1 LYS 414 H -0.26 0.57 -0.06 -0.55 8.42 8.11 3d8bB1 LYS 414 HA 0.17 -0.01 0.46 -0.75 4.32 4.19 3d8bB1 LYS 414 HB2 -0.32 0.14 0.20 -0.04 1.87 1.85 3d8bB1 LYS 414 HB3 -0.13 -0.02 -0.01 -0.04 1.79 1.58 3d8bB1 LYS 414 HG2 -0.44 -0.03 0.06 -0.04 1.46 1.00 3d8bB1 LYS 414 HG3 -1.30 0.14 0.12 -0.04 1.46 0.37 3d8bB1 LYS 414 HD2 -0.53 -0.02 -0.02 -0.04 1.69 1.08 3d8bB1 LYS 414 HD3 -0.31 -0.01 0.00 -0.04 1.68 1.32 3d8bB1 LYS 414 HE2 -0.48 -0.04 -0.03 -0.04 2.99 2.41 3d8bB1 LYS 414 HE3 -1.49 -0.01 -0.00 -0.04 2.99 1.44 3d8bB1 GLU 415 H -0.15 0.35 -0.38 -0.55 8.60 7.88 3d8bB1 GLU 415 HA -0.26 0.02 0.27 -0.75 4.29 3.57 3d8bB1 GLU 415 HB2 -0.22 0.01 0.11 -0.04 2.09 1.95 3d8bB1 GLU 415 HB3 -0.14 0.04 0.15 -0.04 1.99 2.00 3d8bB1 GLU 415 HG2 -0.11 0.07 -0.13 -0.04 2.34 2.14 3d8bB1 GLU 415 HG3 -0.20 -0.06 0.01 -0.04 2.34 2.05 3d8bB1 ILE 416 H -0.06 0.57 0.09 -0.55 8.25 8.31 3d8bB1 ILE 416 HA -0.04 0.24 0.75 -0.75 4.18 4.38 3d8bB1 ILE 416 HB 0.02 0.06 0.10 -0.04 1.89 2.02 3d8bB1 ILE 416 HG12 0.00 0.11 -0.02 -0.04 1.49 1.54 3d8bB1 ILE 416 HG13 0.03 0.02 -0.23 -0.04 1.21 0.99 3d8bB1 ILE 416 HG23 -0.03 -0.00 0.00 -0.04 0.93 0.86 3d8bB1 ILE 416 HD13 0.03 -0.04 -0.04 -0.04 0.88 0.79 3d8bB1 VAL 417 H 0.03 0.36 -0.09 -0.55 8.24 7.99 3d8bB1 VAL 417 HA 0.04 0.26 1.06 -0.75 4.13 4.74 3d8bB1 VAL 417 HB 0.11 0.02 0.15 -0.04 2.12 2.36 3d8bB1 VAL 417 HG13 0.10 0.00 -0.18 -0.04 0.97 0.85 3d8bB1 VAL 417 HG23 0.08 -0.02 -0.14 -0.04 0.95 0.82 3d8bB1 VAL 418 H 0.14 0.41 0.17 -0.55 8.24 8.41 3d8bB1 VAL 418 HA 0.09 0.09 0.24 -0.75 4.13 3.79 3d8bB1 VAL 418 HB 0.34 -0.02 0.20 -0.04 2.12 2.59 3d8bB1 VAL 418 HG13 0.18 -0.01 -0.22 -0.04 0.97 0.88 3d8bB1 VAL 418 HG23 0.34 -0.00 -0.09 -0.04 0.95 1.16 3d8bB1 TRP 419 H 0.29 0.60 0.08 -0.55 7.97 8.40 3d8bB1 TRP 419 HA -0.10 -0.01 0.46 -0.75 4.62 4.22 3d8bB1 TRP 419 HB2 -0.36 0.21 0.18 -0.04 3.23 3.22 3d8bB1 TRP 419 HB3 -0.71 -0.04 -0.03 -0.04 3.23 2.41 3d8bB1 TRP 419 HD1 -0.04 0.07 0.04 -0.04 7.22 7.26 3d8bB1 TRP 419 HE1 0.01 -0.07 -0.02 -0.04 10.20 10.08 3d8bB1 TRP 419 HE3 0.44 0.05 -0.03 -0.04 7.59 8.01 3d8bB1 TRP 419 HZ2 0.03 -0.05 -0.01 -0.04 7.44 7.37 3d8bB1 TRP 419 HZ3 0.16 -0.03 -0.02 -0.04 7.13 7.21 3d8bB1 TRP 419 HH2 0.06 -0.05 -0.01 -0.04 7.19 7.15 3d8bB1 PRO 420 HA -0.07 -0.01 0.42 -0.51 4.44 4.27 3d8bB1 PRO 420 HB2 -0.02 0.07 -0.14 -0.04 2.28 2.15 3d8bB1 PRO 420 HB3 0.05 0.12 0.05 -0.04 2.02 2.21 3d8bB1 PRO 420 HG2 -0.10 0.16 -0.20 -0.04 2.03 1.86 3d8bB1 PRO 420 HG3 -0.47 -0.01 0.00 -0.04 2.03 1.51 3d8bB1 PRO 420 HD2 -0.08 -0.06 -0.79 -0.04 3.68 2.71 3d8bB1 PRO 420 HD3 -0.34 0.17 -0.06 -0.04 3.65 3.38 3d8bB1 MET 421 H -0.00 0.48 -0.29 -0.55 8.47 8.11 3d8bB1 MET 421 HA 0.03 0.03 0.55 -0.75 4.52 4.38 3d8bB1 MET 421 HB2 0.03 0.02 0.13 -0.04 2.15 2.29 3d8bB1 MET 421 HB3 0.02 0.00 -0.03 -0.04 2.03 1.98 3d8bB1 MET 421 HG2 0.04 -0.03 -0.02 -0.04 2.63 2.58 3d8bB1 MET 421 HG3 0.05 0.15 0.02 -0.04 2.56 2.72 3d8bB1 MET 421 HE3 0.05 0.01 -0.18 -0.04 2.10 1.93 3d8bB1 LEU 422 H -0.05 0.52 -0.07 -0.55 8.37 8.22 3d8bB1 LEU 422 HA -0.05 0.14 0.61 -0.75 4.35 4.30 3d8bB1 LEU 422 HB2 -0.25 0.07 0.21 -0.04 1.64 1.62 3d8bB1 LEU 422 HB3 -0.20 -0.15 -0.00 -0.04 1.64 1.25 3d8bB1 LEU 422 HG -0.11 0.08 0.15 -0.04 1.64 1.71 3d8bB1 LEU 422 HD13 -0.34 -0.02 0.03 -0.04 0.93 0.56 3d8bB1 LEU 422 HD23 -0.09 0.02 -0.06 -0.04 0.89 0.72 3d8bB1 ARG 423 H 0.06 0.49 -0.20 -0.55 8.46 8.26 3d8bB1 ARG 423 HA 0.06 0.14 0.87 -0.75 4.34 4.66 3d8bB1 ARG 423 HB2 0.38 0.08 0.14 -0.04 1.90 2.46 3d8bB1 ARG 423 HB3 0.17 -0.21 0.14 -0.04 1.80 1.86 3d8bB1 ARG 423 HG2 -0.09 0.03 -0.35 -0.04 1.67 1.23 3d8bB1 ARG 423 HG3 0.02 -0.09 -0.04 -0.04 1.67 1.52 3d8bB1 ARG 423 HD2 -0.00 0.31 0.12 -0.04 3.22 3.61 3d8bB1 ARG 423 HD3 -0.04 -0.05 -0.02 -0.04 3.22 3.06 3d8bB1 PRO 424 HA 0.17 0.24 0.42 -0.51 4.44 4.76 3d8bB1 PRO 424 HB2 0.07 -0.05 -0.03 -0.04 2.28 2.23 3d8bB1 PRO 424 HB3 0.08 0.17 0.12 -0.04 2.02 2.34 3d8bB1 PRO 424 HG2 0.05 -0.12 0.02 -0.04 2.03 1.94 3d8bB1 PRO 424 HG3 0.05 0.11 0.04 -0.04 2.03 2.19 3d8bB1 PRO 424 HD2 0.05 0.05 0.02 -0.04 3.68 3.76 3d8bB1 PRO 424 HD3 0.05 0.41 -0.28 -0.04 3.65 3.79 3d8bB1 ASP 425 H 0.07 0.14 -0.25 -0.55 8.40 7.81 3d8bB1 ASP 425 HA 0.04 0.07 0.42 -0.75 4.63 4.40 3d8bB1 ASP 425 HB2 0.02 -0.04 0.04 -0.04 2.71 2.69 3d8bB1 ASP 425 HB3 0.03 0.03 0.06 -0.04 2.70 2.78 3d8bB1 ILE 426 H 0.09 0.35 -0.39 -0.55 8.25 7.76 3d8bB1 ILE 426 HA -0.06 0.15 1.00 -0.75 4.18 4.52 3d8bB1 ILE 426 HB -0.14 -0.07 0.08 -0.04 1.89 1.71 3d8bB1 ILE 426 HG12 -0.05 0.07 0.01 -0.04 1.49 1.48 3d8bB1 ILE 426 HG13 -1.04 0.10 -0.41 -0.04 1.21 -0.18 3d8bB1 ILE 426 HG23 0.02 -0.01 -0.09 -0.04 0.93 0.81 3d8bB1 ILE 426 HD13 -0.28 -0.03 -0.04 -0.04 0.88 0.48 3d8bB1 PHE 427 H 0.29 0.60 0.07 -0.55 8.34 8.74 3d8bB1 PHE 427 HA 0.06 0.03 0.68 -0.75 4.62 4.64 3d8bB1 PHE 427 HB2 0.09 0.04 0.15 -0.04 3.15 3.39 3d8bB1 PHE 427 HB3 0.08 0.37 0.03 -0.04 3.06 3.49 3d8bB1 PHE 427 HD2 0.11 0.17 0.01 -0.04 7.28 7.52 3d8bB1 PHE 427 HE2 0.25 -0.05 -0.05 -0.04 7.38 7.49 3d8bB1 PHE 427 HZ 0.36 -0.09 -0.05 -0.04 7.32 7.50 3d8bB1 THR 428 H 0.04 0.28 -0.15 -0.55 8.28 7.90 3d8bB1 THR 428 HA 0.08 0.23 0.55 -0.75 4.39 4.50 3d8bB1 THR 428 HB 0.03 0.14 -0.11 -0.04 4.32 4.34 3d8bB1 THR 428 HG23 0.01 -0.01 -0.08 -0.04 1.22 1.10 3d8bB1 GLY 429 H 0.05 0.24 0.20 -0.55 8.43 8.38 3d8bB1 GLY 429 HA2 0.04 0.04 0.36 -0.51 4.01 3.94 3d8bB1 GLY 429 HA3 0.05 -0.11 1.12 -0.51 4.01 4.57 3d8bB1 LEU 430 H 0.04 0.20 0.04 -0.55 8.37 8.12 3d8bB1 LEU 430 HA 0.04 0.09 0.38 -0.75 4.35 4.10 3d8bB1 LEU 430 HB2 0.04 -0.12 0.26 -0.04 1.64 1.78 3d8bB1 LEU 430 HB3 0.04 0.11 0.07 -0.04 1.64 1.83 3d8bB1 LEU 430 HG 0.03 -0.02 0.05 -0.04 1.64 1.66 3d8bB1 LEU 430 HD13 0.03 -0.00 0.02 -0.04 0.93 0.93 3d8bB1 LEU 430 HD23 0.03 0.02 0.09 -0.04 0.89 0.99 3d8bB1 ARG 431 H 0.08 0.34 0.05 -0.55 8.46 8.38 3d8bB1 ARG 431 HA 0.11 0.19 0.88 -0.75 4.34 4.76 3d8bB1 ARG 431 HB2 0.10 0.10 0.13 -0.04 1.90 2.18 3d8bB1 ARG 431 HB3 0.23 -0.05 0.01 -0.04 1.80 1.96 3d8bB1 ARG 431 HG2 0.16 0.04 0.10 -0.04 1.67 1.92 3d8bB1 ARG 431 HG3 0.09 -0.07 -0.01 -0.04 1.67 1.64 3d8bB1 ARG 431 HD2 0.20 -0.01 0.03 -0.04 3.22 3.40 3d8bB1 ARG 431 HD3 0.07 -0.09 0.02 -0.04 3.22 3.18 3d8bB1 GLY 432 H 0.09 -0.25 -0.79 -0.55 8.43 6.94 3d8bB1 GLY 432 HA2 0.13 0.26 0.46 -0.51 4.01 4.34 3d8bB1 GLY 432 HA3 0.08 0.02 0.12 -0.51 4.01 3.73 3d8bB1 PRO 433 HA 0.04 0.27 0.50 -0.51 4.44 4.74 3d8bB1 PRO 433 HB2 0.05 0.10 -0.02 -0.04 2.28 2.38 3d8bB1 PRO 433 HB3 0.04 0.07 0.08 -0.04 2.02 2.17 3d8bB1 PRO 433 HG2 0.05 0.01 -0.03 -0.04 2.03 2.02 3d8bB1 PRO 433 HG3 0.05 0.03 -0.09 -0.04 2.03 1.98 3d8bB1 PRO 433 HD2 0.07 0.04 0.13 -0.04 3.68 3.87 3d8bB1 PRO 433 HD3 0.06 0.15 -0.09 -0.04 3.65 3.72 3d8bB1 PRO 434 HA 0.05 0.08 0.63 -0.51 4.44 4.69 3d8bB1 PRO 434 HB2 0.07 -0.05 0.02 -0.04 2.28 2.28 3d8bB1 PRO 434 HB3 0.06 0.02 0.12 -0.04 2.02 2.18 3d8bB1 PRO 434 HG2 0.07 -0.05 -0.05 -0.04 2.03 1.97 3d8bB1 PRO 434 HG3 0.07 -0.05 -0.01 -0.04 2.03 2.00 3d8bB1 PRO 434 HD2 0.05 0.15 0.23 -0.04 3.68 4.07 3d8bB1 PRO 434 HD3 0.05 0.18 0.13 -0.04 3.65 3.97 3d8bB1 LYS 435 H 0.05 0.12 0.22 -0.55 8.42 8.26 3d8bB1 LYS 435 HA 0.05 0.27 0.88 -0.75 4.32 4.77 3d8bB1 LYS 435 HB2 0.03 -0.00 0.15 -0.04 1.87 2.00 3d8bB1 LYS 435 HB3 0.03 -0.01 0.20 -0.04 1.79 1.98 3d8bB1 LYS 435 HG2 0.03 0.01 0.09 -0.04 1.46 1.55 3d8bB1 LYS 435 HG3 0.04 -0.04 0.05 -0.04 1.46 1.47 3d8bB1 LYS 435 HD2 0.01 0.30 0.07 -0.04 1.69 2.03 3d8bB1 LYS 435 HD3 0.02 -0.09 0.06 -0.04 1.68 1.63 3d8bB1 LYS 435 HE2 0.02 -0.11 0.10 -0.04 2.99 2.96 3d8bB1 LYS 435 HE3 -0.00 0.13 0.06 -0.04 2.99 3.13 3d8bB1 GLY 436 H 0.06 0.09 0.06 -0.55 8.43 8.10 3d8bB1 GLY 436 HA2 0.09 0.28 0.89 -0.51 4.01 4.75 3d8bB1 GLY 436 HA3 0.08 0.10 0.37 -0.51 4.01 4.04 3d8bB1 ILE 437 H 0.10 0.62 0.40 -0.55 8.25 8.82 3d8bB1 ILE 437 HA 0.12 0.14 0.80 -0.75 4.18 4.49 3d8bB1 ILE 437 HB 0.14 0.07 0.10 -0.04 1.89 2.16 3d8bB1 ILE 437 HG12 0.12 0.07 0.01 -0.04 1.49 1.65 3d8bB1 ILE 437 HG13 0.14 -0.10 -0.35 -0.04 1.21 0.86 3d8bB1 ILE 437 HG23 0.10 0.00 -0.21 -0.04 0.93 0.78 3d8bB1 ILE 437 HD13 0.14 -0.01 -0.15 -0.04 0.88 0.82 3d8bB1 LEU 438 H 0.19 0.74 0.40 -0.55 8.37 9.16 3d8bB1 LEU 438 HA 0.11 0.21 1.03 -0.75 4.35 4.95 3d8bB1 LEU 438 HB2 0.14 0.04 -0.13 -0.04 1.64 1.66 3d8bB1 LEU 438 HB3 0.28 0.00 0.06 -0.04 1.64 1.94 3d8bB1 LEU 438 HG 0.20 0.02 -0.40 -0.04 1.64 1.41 3d8bB1 LEU 438 HD13 -0.00 -0.03 -0.23 -0.04 0.93 0.63 3d8bB1 LEU 438 HD23 -0.06 -0.02 -0.18 -0.04 0.89 0.58 3d8bB1 LEU 439 H 0.11 0.73 0.37 -0.55 8.37 9.04 3d8bB1 LEU 439 HA 0.15 0.27 0.98 -0.75 4.35 4.99 3d8bB1 LEU 439 HB2 0.15 -0.11 0.15 -0.04 1.64 1.78 3d8bB1 LEU 439 HB3 0.10 -0.04 0.05 -0.04 1.64 1.71 3d8bB1 LEU 439 HG 0.16 0.05 -0.16 -0.04 1.64 1.65 3d8bB1 LEU 439 HD13 0.25 -0.03 -0.07 -0.04 0.93 1.04 3d8bB1 LEU 439 HD23 0.13 0.03 -0.07 -0.04 0.89 0.94 3d8bB1 PHE 440 H -0.14 0.66 0.36 -0.55 8.34 8.67 3d8bB1 PHE 440 HA -0.00 0.21 1.03 -0.75 4.62 5.11 3d8bB1 PHE 440 HB2 -0.08 -0.06 0.02 -0.04 3.15 2.99 3d8bB1 PHE 440 HB3 -0.11 -0.00 -0.25 -0.04 3.06 2.66 3d8bB1 PHE 440 HD2 0.12 -0.02 -0.29 -0.04 7.28 7.05 3d8bB1 PHE 440 HE2 0.19 0.08 -0.33 -0.04 7.38 7.28 3d8bB1 PHE 440 HZ 0.38 0.01 -0.15 -0.04 7.32 7.52 3d8bB1 GLY 441 H 0.05 0.43 0.37 -0.55 8.43 8.74 3d8bB1 GLY 441 HA2 -0.70 -0.04 0.37 -0.51 4.01 3.12 3d8bB1 GLY 441 HA3 -0.18 0.33 0.66 -0.51 4.01 4.32 3d8bB1 PRO 442 HA 0.05 0.09 0.56 -0.51 4.44 4.63 3d8bB1 PRO 442 HB2 0.04 0.14 0.07 -0.04 2.28 2.49 3d8bB1 PRO 442 HB3 0.15 -0.01 0.11 -0.04 2.02 2.23 3d8bB1 PRO 442 HG2 -0.04 0.05 -0.01 -0.04 2.03 1.99 3d8bB1 PRO 442 HG3 0.02 0.01 0.08 -0.04 2.03 2.10 3d8bB1 PRO 442 HD2 -0.18 0.27 0.28 -0.04 3.68 4.01 3d8bB1 PRO 442 HD3 -0.49 0.07 0.20 -0.04 3.65 3.39 3d8bB1 PRO 443 HA 0.02 -0.04 0.45 -0.51 4.44 4.37 3d8bB1 PRO 443 HB2 0.02 0.06 0.05 -0.04 2.28 2.37 3d8bB1 PRO 443 HB3 0.03 0.01 0.14 -0.04 2.02 2.15 3d8bB1 PRO 443 HG2 0.04 0.10 0.13 -0.04 2.03 2.25 3d8bB1 PRO 443 HG3 0.05 0.01 0.14 -0.04 2.03 2.19 3d8bB1 PRO 443 HD2 0.06 0.13 0.23 -0.04 3.68 4.06 3d8bB1 PRO 443 HD3 0.10 0.12 0.29 -0.04 3.65 4.11 3d8bB1 GLY 444 H 0.02 0.07 0.21 -0.55 8.43 8.18 3d8bB1 GLY 444 HA2 0.01 0.02 0.35 -0.51 4.01 3.88 3d8bB1 GLY 444 HA3 0.00 0.08 0.36 -0.51 4.01 3.95 3d8bB1 THR 445 H -0.00 0.09 -0.02 -0.55 8.28 7.81 3d8bB1 THR 445 HA -0.01 0.04 0.74 -0.75 4.39 4.41 3d8bB1 THR 445 HB -0.07 0.22 -0.18 -0.04 4.32 4.25 3d8bB1 THR 445 HG23 -0.05 0.01 -0.30 -0.04 1.22 0.84 3d8bB1 GLY 446 H 0.00 -0.17 -0.01 -0.55 8.43 7.71 3d8bB1 GLY 446 HA2 -0.02 -0.00 0.17 -0.51 4.01 3.65 3d8bB1 GLY 446 HA3 -0.01 0.37 0.78 -0.51 4.01 4.65 3d8bB1 LYS 447 H 0.04 -0.04 0.04 -0.55 8.42 7.91 3d8bB1 LYS 447 HA 0.10 0.20 0.27 -0.75 4.32 4.13 3d8bB1 LYS 447 HB2 0.18 -0.11 0.06 -0.04 1.87 1.96 3d8bB1 LYS 447 HB3 0.26 0.12 -0.04 -0.04 1.79 2.08 3d8bB1 LYS 447 HG2 0.06 0.10 -0.13 -0.04 1.46 1.45 3d8bB1 LYS 447 HG3 0.04 -0.11 -0.08 -0.04 1.46 1.27 3d8bB1 LYS 447 HD2 0.10 0.03 -0.17 -0.04 1.69 1.61 3d8bB1 LYS 447 HD3 0.03 0.04 -0.41 -0.04 1.68 1.30 3d8bB1 LYS 447 HE2 0.08 -0.14 -0.13 -0.04 2.99 2.76 3d8bB1 LYS 447 HE3 0.03 0.23 -0.17 -0.04 2.99 3.04 3d8bB1 THR 448 H 0.01 -0.01 -0.08 -0.55 8.28 7.66 3d8bB1 THR 448 HA -0.98 0.16 0.43 -0.75 4.39 3.25 3d8bB1 THR 448 HB -0.14 -0.02 -0.03 -0.04 4.32 4.09 3d8bB1 THR 448 HG23 -0.33 0.05 -0.09 -0.04 1.22 0.80 3d8bB1 LEU 449 H -0.11 -0.06 -0.33 -0.55 8.37 7.32 3d8bB1 LEU 449 HA -0.20 0.11 0.34 -0.75 4.35 3.84 3d8bB1 LEU 449 HB2 -0.07 -0.16 0.02 -0.04 1.64 1.39 3d8bB1 LEU 449 HB3 -0.08 0.12 -0.20 -0.04 1.64 1.44 3d8bB1 LEU 449 HG -0.07 -0.08 -0.06 -0.04 1.64 1.39 3d8bB1 LEU 449 HD13 -0.04 0.02 -0.12 -0.04 0.93 0.75 3d8bB1 LEU 449 HD23 -0.11 0.02 -0.08 -0.04 0.89 0.68 3d8bB1 ILE 450 H -0.05 0.55 -0.21 -0.55 8.25 7.99 3d8bB1 ILE 450 HA -0.07 0.05 0.37 -0.75 4.18 3.77 3d8bB1 ILE 450 HB 0.07 0.06 0.08 -0.04 1.89 2.06 3d8bB1 ILE 450 HG12 0.13 0.01 -0.06 -0.04 1.49 1.52 3d8bB1 ILE 450 HG13 0.03 0.04 -0.01 -0.04 1.21 1.24 3d8bB1 ILE 450 HG23 0.15 -0.00 -0.19 -0.04 0.93 0.85 3d8bB1 ILE 450 HD13 0.07 -0.03 -0.16 -0.04 0.88 0.71 3d8bB1 GLY 451 H -0.05 0.51 -0.15 -0.55 8.43 8.19 3d8bB1 GLY 451 HA2 0.15 0.03 0.35 -0.51 4.01 4.04 3d8bB1 GLY 451 HA3 0.07 0.01 0.26 -0.51 4.01 3.85 3d8bB1 LYS 452 H -0.54 0.58 -0.19 -0.55 8.42 7.72 3d8bB1 LYS 452 HA -1.52 0.06 0.44 -0.75 4.32 2.55 3d8bB1 LYS 452 HB2 -0.47 0.07 0.07 -0.04 1.87 1.50 3d8bB1 LYS 452 HB3 -0.53 -0.01 -0.08 -0.04 1.79 1.14 3d8bB1 LYS 452 HG2 -1.34 0.01 -0.03 -0.04 1.46 0.06 3d8bB1 LYS 452 HG3 -0.75 0.05 -0.03 -0.04 1.46 0.70 3d8bB1 LYS 452 HD2 -0.26 -0.08 -0.12 -0.04 1.69 1.19 3d8bB1 LYS 452 HD3 -0.28 0.10 -0.09 -0.04 1.68 1.37 3d8bB1 LYS 452 HE2 -0.04 -0.06 -0.11 -0.04 2.99 2.74 3d8bB1 LYS 452 HE3 -0.09 -0.06 -0.10 -0.04 2.99 2.70 3d8bB1 CYS 453 H -0.36 0.52 -0.22 -0.55 8.50 7.88 3d8bB1 CYS 453 HA -0.44 0.11 0.51 -0.75 4.58 4.00 3d8bB1 CYS 453 HB2 -0.39 0.03 -0.08 -0.04 2.97 2.48 3d8bB1 CYS 453 HB3 -0.49 0.06 0.03 -0.04 2.97 2.53 3d8bB1 ILE 454 H -0.22 0.59 -0.19 -0.55 8.25 7.88 3d8bB1 ILE 454 HA -0.07 -0.02 0.33 -0.75 4.18 3.65 3d8bB1 ILE 454 HB 0.03 0.16 0.10 -0.04 1.89 2.14 3d8bB1 ILE 454 HG12 0.17 -0.06 -0.08 -0.04 1.49 1.48 3d8bB1 ILE 454 HG13 0.05 0.11 -0.03 -0.04 1.21 1.30 3d8bB1 ILE 454 HG23 0.09 0.00 -0.25 -0.04 0.93 0.74 3d8bB1 ILE 454 HD13 0.15 -0.03 -0.15 -0.04 0.88 0.81 3d8bB1 ALA 455 H -0.13 0.37 -0.24 -0.55 8.40 7.85 3d8bB1 ALA 455 HA 0.01 0.04 0.29 -0.75 4.34 3.93 3d8bB1 ALA 455 HB3 0.00 0.06 -0.07 -0.04 1.41 1.36 3d8bB1 SER 456 H -0.24 0.59 -0.02 -0.55 8.46 8.25 3d8bB1 SER 456 HA -0.12 0.07 0.43 -0.75 4.49 4.11 3d8bB1 SER 456 HB2 -0.29 0.14 0.27 -0.04 3.95 4.03 3d8bB1 SER 456 HB3 -0.18 -0.08 0.08 -0.04 3.93 3.71 3d8bB1 GLN 457 H -0.25 0.68 -0.16 -0.55 8.47 8.20 3d8bB1 GLN 457 HA -0.10 0.01 0.35 -0.75 4.36 3.86 3d8bB1 GLN 457 HB2 -0.16 0.10 0.05 -0.04 2.15 2.10 3d8bB1 GLN 457 HB3 0.09 -0.09 0.11 -0.04 2.02 2.09 3d8bB1 GLN 457 HG2 -0.63 0.23 0.13 -0.04 2.40 2.09 3d8bB1 GLN 457 HG3 -1.34 -0.18 0.02 -0.04 2.39 0.85 3d8bB1 GLN 457 HE21 -0.15 -0.06 -0.03 -0.04 6.97 6.69 3d8bB1 GLN 457 HE22 -0.32 0.32 0.12 -0.04 7.69 7.77 3d8bB1 SER 458 H -0.06 0.34 -0.48 -0.55 8.46 7.71 3d8bB1 SER 458 HA -0.03 0.14 0.83 -0.75 4.49 4.68 3d8bB1 SER 458 HB2 0.01 -0.02 0.04 -0.04 3.95 3.94 3d8bB1 SER 458 HB3 0.02 -0.05 -0.01 -0.04 3.93 3.86 3d8bB1 GLY 459 H -0.05 0.28 -0.19 -0.55 8.43 7.92 3d8bB1 GLY 459 HA2 -0.03 -0.02 0.33 -0.51 4.01 3.77 3d8bB1 GLY 459 HA3 -0.03 0.00 0.49 -0.51 4.01 3.97 3d8bB1 ALA 460 H -0.01 0.49 0.00 -0.55 8.40 8.33 3d8bB1 ALA 460 HA 0.03 0.34 0.75 -0.75 4.34 4.71 3d8bB1 ALA 460 HB3 0.06 -0.06 -0.23 -0.04 1.41 1.14 3d8bB1 THR 461 H 0.07 0.69 0.40 -0.55 8.28 8.89 3d8bB1 THR 461 HA -0.03 0.08 0.78 -0.75 4.39 4.47 3d8bB1 THR 461 HB -0.21 -0.10 0.09 -0.04 4.32 4.07 3d8bB1 THR 461 HG23 0.01 0.01 0.08 -0.04 1.22 1.28 3d8bB1 PHE 462 H -0.12 0.24 0.22 -0.55 8.34 8.13 3d8bB1 PHE 462 HA -0.00 0.25 1.02 -0.75 4.62 5.14 3d8bB1 PHE 462 HB2 -0.10 0.05 -0.06 -0.04 3.15 3.00 3d8bB1 PHE 462 HB3 -0.18 -0.04 0.15 -0.04 3.06 2.96 3d8bB1 PHE 462 HD2 -0.08 0.03 -0.07 -0.04 7.28 7.12 3d8bB1 PHE 462 HE2 -0.08 -0.07 -0.19 -0.04 7.38 7.00 3d8bB1 PHE 462 HZ -0.56 -0.14 -0.10 -0.04 7.32 6.49 3d8bB1 PHE 463 H -0.22 0.74 0.40 -0.55 8.34 8.70 3d8bB1 PHE 463 HA -0.26 0.27 0.77 -0.75 4.62 4.64 3d8bB1 PHE 463 HB2 -0.22 -0.03 0.17 -0.04 3.15 3.02 3d8bB1 PHE 463 HB3 -0.18 -0.05 -0.08 -0.04 3.06 2.71 3d8bB1 PHE 463 HD2 -0.10 0.03 -0.20 -0.04 7.28 6.96 3d8bB1 PHE 463 HE2 -0.04 0.04 -0.16 -0.04 7.38 7.18 3d8bB1 PHE 463 HZ -0.02 0.08 -0.19 -0.04 7.32 7.14 3d8bB1 SER 464 H -0.17 0.77 0.23 -0.55 8.46 8.73 3d8bB1 SER 464 HA -0.10 0.23 1.04 -0.75 4.49 4.91 3d8bB1 SER 464 HB2 -0.30 -0.01 -0.10 -0.04 3.95 3.50 3d8bB1 SER 464 HB3 -0.05 0.08 0.10 -0.04 3.93 4.02 3d8bB1 ILE 465 H 0.06 0.72 0.36 -0.55 8.25 8.84 3d8bB1 ILE 465 HA 0.02 0.12 0.70 -0.75 4.18 4.27 3d8bB1 ILE 465 HB 0.00 0.10 -0.23 -0.04 1.89 1.72 3d8bB1 ILE 465 HG12 -0.01 0.10 -0.11 -0.04 1.49 1.42 3d8bB1 ILE 465 HG13 0.00 -0.02 0.10 -0.04 1.21 1.25 3d8bB1 ILE 465 HG23 -0.03 0.00 -0.19 -0.04 0.93 0.67 3d8bB1 ILE 465 HD13 0.00 0.00 -0.15 -0.04 0.88 0.70 3d8bB1 SER 466 H 0.01 0.20 0.15 -0.55 8.46 8.28 3d8bB1 SER 466 HA 0.00 0.08 0.87 -0.75 4.49 4.69 3d8bB1 SER 466 HB2 0.01 0.01 0.10 -0.04 3.95 4.02 3d8bB1 SER 466 HB3 0.00 -0.06 0.01 -0.04 3.93 3.83 3d8bB1 ALA 467 H -0.05 0.61 0.17 -0.55 8.40 8.58 3d8bB1 ALA 467 HA -0.09 0.10 0.18 -0.75 4.34 3.78 3d8bB1 ALA 467 HB3 -0.10 0.02 0.00 -0.04 1.41 1.29 3d8bB1 SER 468 H -0.03 0.06 -0.19 -0.55 8.46 7.76 3d8bB1 SER 468 HA -0.03 0.10 0.36 -0.75 4.49 4.17 3d8bB1 SER 468 HB2 -0.01 0.06 0.03 -0.04 3.95 3.99 3d8bB1 SER 468 HB3 -0.02 -0.00 0.07 -0.04 3.93 3.94 3d8bB1 SER 469 H -0.01 0.35 -0.35 -0.55 8.46 7.90 3d8bB1 SER 469 HA -0.00 0.06 0.39 -0.75 4.49 4.18 3d8bB1 SER 469 HB2 -0.00 0.12 0.06 -0.04 3.95 4.08 3d8bB1 SER 469 HB3 0.00 0.03 0.07 -0.04 3.93 3.99 3d8bB1 LEU 470 H -0.02 0.35 -0.35 -0.55 8.37 7.80 3d8bB1 LEU 470 HA 0.00 0.06 0.48 -0.75 4.35 4.14 3d8bB1 LEU 470 HB2 -0.03 0.16 0.06 -0.04 1.64 1.79 3d8bB1 LEU 470 HB3 -0.00 -0.05 0.04 -0.04 1.64 1.58 3d8bB1 LEU 470 HG -0.03 -0.01 -0.06 -0.04 1.64 1.50 3d8bB1 LEU 470 HD13 -0.06 -0.01 -0.05 -0.04 0.93 0.77 3d8bB1 LEU 470 HD23 0.02 0.00 -0.11 -0.04 0.89 0.75 3d8bB1 THR 471 H -0.01 0.30 -0.36 -0.55 8.28 7.65 3d8bB1 THR 471 HA -0.01 0.05 0.49 -0.75 4.39 4.16 3d8bB1 THR 471 HB -0.01 -0.04 0.08 -0.04 4.32 4.32 3d8bB1 THR 471 HG23 -0.02 -0.00 -0.02 -0.04 1.22 1.14 3d8bB1 GLU 477 HA 0.01 -0.04 0.26 -0.75 4.29 3.76 3d8bB1 GLU 477 HB2 0.01 0.01 0.02 -0.04 2.09 2.09 3d8bB1 GLU 477 HB3 0.01 0.03 -0.66 -0.04 1.99 1.33 3d8bB1 GLY 478 H 0.01 0.21 0.43 -0.55 8.43 8.53 3d8bB1 GLY 478 HA2 0.01 0.30 0.66 -0.51 4.01 4.47 3d8bB1 GLY 478 HA3 0.01 0.04 0.40 -0.51 4.01 3.96 3d8bB1 GLU 479 H 0.01 0.15 -0.06 -0.55 8.60 8.15 3d8bB1 GLU 479 HA 0.03 0.09 0.48 -0.75 4.29 4.13 3d8bB1 GLU 479 HB2 0.01 -0.01 0.01 -0.04 2.09 2.07 3d8bB1 GLU 479 HB3 0.01 0.01 0.02 -0.04 1.99 1.99 3d8bB1 GLU 479 HG2 0.01 0.02 -0.20 -0.04 2.34 2.12 3d8bB1 GLU 479 HG3 0.01 0.01 0.05 -0.04 2.34 2.36 3d8bB1 LYS 480 H 0.01 0.13 -0.34 -0.55 8.42 7.67 3d8bB1 LYS 480 HA 0.02 0.06 0.47 -0.75 4.32 4.11 3d8bB1 LYS 480 HB2 0.01 0.13 0.13 -0.04 1.87 2.10 3d8bB1 LYS 480 HB3 0.01 -0.04 -0.01 -0.04 1.79 1.72 3d8bB1 LYS 480 HG2 0.01 0.02 0.03 -0.04 1.46 1.48 3d8bB1 LYS 480 HG3 0.01 -0.03 0.02 -0.04 1.46 1.42 3d8bB1 LYS 480 HD2 0.01 -0.04 0.03 -0.04 1.69 1.65 3d8bB1 LYS 480 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 3d8bB1 LYS 480 HE2 0.01 0.03 0.05 -0.04 2.99 3.03 3d8bB1 LYS 480 HE3 0.01 0.01 0.07 -0.04 2.99 3.04 3d8bB1 MET 481 H 0.02 0.69 -0.06 -0.55 8.47 8.58 3d8bB1 MET 481 HA 0.03 -0.02 0.46 -0.75 4.52 4.24 3d8bB1 MET 481 HB2 0.02 0.04 0.14 -0.04 2.15 2.31 3d8bB1 MET 481 HB3 0.03 0.17 0.29 -0.04 2.03 2.47 3d8bB1 MET 481 HG2 0.02 0.00 -0.02 -0.04 2.63 2.59 3d8bB1 MET 481 HG3 0.03 -0.05 -0.21 -0.04 2.56 2.29 3d8bB1 MET 481 HE3 0.01 0.01 -0.03 -0.04 2.10 2.06 3d8bB1 VAL 482 H 0.06 0.61 -0.03 -0.55 8.24 8.32 3d8bB1 VAL 482 HA 0.17 0.01 0.36 -0.75 4.13 3.91 3d8bB1 VAL 482 HB 0.09 0.09 0.10 -0.04 2.12 2.35 3d8bB1 VAL 482 HG13 0.26 -0.01 -0.19 -0.04 0.97 0.99 3d8bB1 VAL 482 HG23 0.09 0.08 0.05 -0.04 0.95 1.13 3d8bB1 ARG 483 H 0.06 0.47 -0.22 -0.55 8.46 8.22 3d8bB1 ARG 483 HA 0.05 0.05 0.37 -0.75 4.34 4.06 3d8bB1 ARG 483 HB2 0.02 0.13 0.15 -0.04 1.90 2.15 3d8bB1 ARG 483 HB3 0.02 0.02 0.12 -0.04 1.80 1.91 3d8bB1 ARG 483 HG2 0.01 -0.01 -0.03 -0.04 1.67 1.60 3d8bB1 ARG 483 HG3 -0.02 0.00 0.01 -0.04 1.67 1.63 3d8bB1 ARG 483 HD2 0.00 0.00 -0.04 -0.04 3.22 3.15 3d8bB1 ARG 483 HD3 -0.01 0.00 -0.03 -0.04 3.22 3.15 3d8bB1 ALA 484 H 0.04 0.73 -0.05 -0.55 8.40 8.57 3d8bB1 ALA 484 HA 0.02 -0.02 0.40 -0.75 4.34 3.99 3d8bB1 ALA 484 HB3 0.02 0.00 0.06 -0.04 1.41 1.45 3d8bB1 LEU 485 H 0.05 0.66 -0.23 -0.55 8.37 8.29 3d8bB1 LEU 485 HA -0.12 -0.03 0.33 -0.75 4.35 3.78 3d8bB1 LEU 485 HB2 -0.02 -0.01 0.03 -0.04 1.64 1.60 3d8bB1 LEU 485 HB3 0.05 0.13 0.13 -0.04 1.64 1.92 3d8bB1 LEU 485 HG -0.43 0.04 -0.30 -0.04 1.64 0.90 3d8bB1 LEU 485 HD13 -0.22 -0.02 -0.07 -0.04 0.93 0.58 3d8bB1 LEU 485 HD23 -0.06 -0.02 -0.14 -0.04 0.89 0.63 3d8bB1 PHE 486 H 0.27 0.50 -0.11 -0.55 8.34 8.45 3d8bB1 PHE 486 HA -0.15 0.04 0.49 -0.75 4.62 4.24 3d8bB1 PHE 486 HB2 -0.05 0.09 0.13 -0.04 3.15 3.27 3d8bB1 PHE 486 HB3 -0.07 0.00 -0.03 -0.04 3.06 2.92 3d8bB1 PHE 486 HD2 -0.04 0.18 -0.00 -0.04 7.28 7.38 3d8bB1 PHE 486 HE2 0.05 -0.00 -0.10 -0.04 7.38 7.29 3d8bB1 PHE 486 HZ -0.13 -0.03 -0.08 -0.04 7.32 7.05 3d8bB1 ALA 487 H 0.07 0.60 -0.10 -0.55 8.40 8.42 3d8bB1 ALA 487 HA 0.02 0.02 0.43 -0.75 4.34 4.06 3d8bB1 ALA 487 HB3 0.02 -0.00 0.07 -0.04 1.41 1.45 3d8bB1 VAL 488 H -0.06 0.73 -0.06 -0.55 8.24 8.30 3d8bB1 VAL 488 HA -0.00 -0.00 0.37 -0.75 4.13 3.74 3d8bB1 VAL 488 HB -0.14 0.10 0.08 -0.04 2.12 2.12 3d8bB1 VAL 488 HG13 0.17 -0.01 -0.19 -0.04 0.97 0.90 3d8bB1 VAL 488 HG23 0.02 0.00 0.02 -0.04 0.95 0.95 3d8bB1 ALA 489 H -0.39 0.49 -0.20 -0.55 8.40 7.75 3d8bB1 ALA 489 HA -0.42 0.03 0.33 -0.75 4.34 3.53 3d8bB1 ALA 489 HB3 -0.54 0.00 -0.01 -0.04 1.41 0.83 3d8bB1 ARG 490 H -0.07 0.57 -0.27 -0.55 8.46 8.15 3d8bB1 ARG 490 HA 0.00 -0.01 0.37 -0.75 4.34 3.95 3d8bB1 ARG 490 HB2 0.01 0.14 0.19 -0.04 1.90 2.20 3d8bB1 ARG 490 HB3 0.01 -0.05 -0.03 -0.04 1.80 1.69 3d8bB1 ARG 490 HG2 0.03 -0.05 0.03 -0.04 1.67 1.63 3d8bB1 ARG 490 HG3 0.04 0.02 -0.00 -0.04 1.67 1.69 3d8bB1 ARG 490 HD2 0.02 -0.03 -0.04 -0.04 3.22 3.14 3d8bB1 ARG 490 HD3 0.02 -0.02 -0.05 -0.04 3.22 3.13 3d8bB1 CYS 491 H 0.00 0.39 -0.23 -0.55 8.50 8.12 3d8bB1 CYS 491 HA 0.03 0.01 0.55 -0.75 4.58 4.42 3d8bB1 CYS 491 HB2 0.04 0.15 0.08 -0.04 2.97 3.20 3d8bB1 CYS 491 HB3 0.04 -0.09 0.08 -0.04 2.97 2.95 3d8bB1 GLN 492 H 0.06 0.33 -0.48 -0.55 8.47 7.83 3d8bB1 GLN 492 HA 0.08 0.14 0.84 -0.75 4.36 4.66 3d8bB1 GLN 492 HB2 0.33 -0.00 0.07 -0.04 2.15 2.51 3d8bB1 GLN 492 HB3 0.18 -0.06 0.16 -0.04 2.02 2.26 3d8bB1 GLN 492 HG2 0.15 0.02 -0.21 -0.04 2.40 2.32 3d8bB1 GLN 492 HG3 0.33 -0.10 -0.08 -0.04 2.39 2.49 3d8bB1 GLN 492 HE21 0.06 -0.06 -0.04 -0.04 6.97 6.89 3d8bB1 GLN 492 HE22 0.09 -0.06 -0.09 -0.04 7.69 7.59 3d8bB1 GLN 493 H 0.05 0.15 -0.36 -0.55 8.47 7.76 3d8bB1 GLN 493 HA 0.06 -0.04 0.12 -0.75 4.36 3.74 3d8bB1 GLN 493 HB2 0.03 0.01 0.09 -0.04 2.15 2.24 3d8bB1 GLN 493 HB3 0.03 0.01 0.02 -0.04 2.02 2.04 3d8bB1 GLN 493 HG2 0.03 0.04 0.00 -0.04 2.40 2.44 3d8bB1 GLN 493 HG3 0.03 0.13 0.13 -0.04 2.39 2.63 3d8bB1 GLN 493 HE21 0.02 0.07 0.04 -0.04 6.97 7.07 3d8bB1 GLN 493 HE22 0.03 0.06 0.04 -0.04 7.69 7.77 3d8bB1 PRO 494 HA 0.05 0.21 0.57 -0.51 4.44 4.75 3d8bB1 PRO 494 HB2 0.04 -0.03 -0.05 -0.04 2.28 2.21 3d8bB1 PRO 494 HB3 0.04 0.00 0.17 -0.04 2.02 2.19 3d8bB1 PRO 494 HG2 0.02 0.11 0.01 -0.04 2.03 2.13 3d8bB1 PRO 494 HG3 0.02 0.08 0.12 -0.04 2.03 2.20 3d8bB1 PRO 494 HD2 0.02 0.14 0.55 -0.04 3.68 4.35 3d8bB1 PRO 494 HD3 0.02 0.00 0.16 -0.04 3.65 3.80 3d8bB1 ALA 495 H 0.06 0.54 0.39 -0.55 8.40 8.84 3d8bB1 ALA 495 HA 0.15 0.20 1.01 -0.75 4.34 4.95 3d8bB1 ALA 495 HB3 0.12 0.01 -0.14 -0.04 1.41 1.36 3d8bB1 VAL 496 H 0.20 0.82 0.32 -0.55 8.24 9.03 3d8bB1 VAL 496 HA 0.11 0.24 0.94 -0.75 4.13 4.67 3d8bB1 VAL 496 HB 0.35 0.01 0.20 -0.04 2.12 2.64 3d8bB1 VAL 496 HG13 0.31 -0.02 -0.15 -0.04 0.97 1.07 3d8bB1 VAL 496 HG23 0.13 -0.00 -0.21 -0.04 0.95 0.82 3d8bB1 ILE 497 H 0.03 0.78 0.29 -0.55 8.25 8.79 3d8bB1 ILE 497 HA -0.04 0.18 1.00 -0.75 4.18 4.57 3d8bB1 ILE 497 HB -0.14 -0.02 0.16 -0.04 1.89 1.85 3d8bB1 ILE 497 HG12 -0.43 0.01 -0.12 -0.04 1.49 0.91 3d8bB1 ILE 497 HG13 -0.22 0.01 -0.29 -0.04 1.21 0.68 3d8bB1 ILE 497 HG23 -0.20 -0.03 -0.24 -0.04 0.93 0.42 3d8bB1 ILE 497 HD13 -0.85 -0.00 -0.15 -0.04 0.88 -0.17 3d8bB1 PHE 498 H -0.11 0.95 0.32 -0.55 8.34 8.95 3d8bB1 PHE 498 HA 0.02 0.32 0.96 -0.75 4.62 5.16 3d8bB1 PHE 498 HB2 0.10 0.03 0.02 -0.04 3.15 3.26 3d8bB1 PHE 498 HB3 -0.28 -0.00 0.25 -0.04 3.06 2.99 3d8bB1 PHE 498 HD2 0.11 -0.00 -0.13 -0.04 7.28 7.22 3d8bB1 PHE 498 HE2 0.07 -0.03 -0.21 -0.04 7.38 7.18 3d8bB1 PHE 498 HZ 0.06 -0.21 -0.27 -0.04 7.32 6.86 3d8bB1 ILE 499 H -0.38 0.65 0.31 -0.55 8.25 8.28 3d8bB1 ILE 499 HA -0.11 0.36 0.98 -0.75 4.18 4.66 3d8bB1 ILE 499 HB -0.17 -0.07 0.16 -0.04 1.89 1.78 3d8bB1 ILE 499 HG12 -0.06 0.05 -0.26 -0.04 1.49 1.18 3d8bB1 ILE 499 HG13 -0.04 0.07 -0.37 -0.04 1.21 0.83 3d8bB1 ILE 499 HG23 -0.19 -0.02 -0.13 -0.04 0.93 0.55 3d8bB1 ILE 499 HD13 0.03 0.00 -0.11 -0.04 0.88 0.77 3d8bB1 ASP 500 H -0.04 0.63 0.34 -0.55 8.40 8.78 3d8bB1 ASP 500 HA -0.16 0.06 0.72 -0.75 4.63 4.49 3d8bB1 ASP 500 HB2 0.22 0.13 0.02 -0.04 2.71 3.04 3d8bB1 ASP 500 HB3 0.06 -0.08 0.02 -0.04 2.70 2.66 3d8bB1 GLU 501 H -0.02 0.12 0.18 -0.55 8.60 8.33 3d8bB1 GLU 501 HA -0.04 -0.06 0.51 -0.75 4.29 3.95 3d8bB1 GLU 501 HB2 -0.03 -0.02 0.27 -0.04 2.09 2.28 3d8bB1 GLU 501 HB3 -0.01 0.03 0.15 -0.04 1.99 2.12 3d8bB1 GLU 501 HG2 -0.01 -0.01 -0.27 -0.04 2.34 2.01 3d8bB1 GLU 501 HG3 -0.04 0.06 0.14 -0.04 2.34 2.46 3d8bB1 ILE 502 H -0.10 0.60 0.04 -0.55 8.25 8.23 3d8bB1 ILE 502 HA -0.15 0.08 0.26 -0.75 4.18 3.62 3d8bB1 ILE 502 HB -0.16 0.19 0.12 -0.04 1.89 2.00 3d8bB1 ILE 502 HG12 -0.16 -0.06 -0.01 -0.04 1.49 1.23 3d8bB1 ILE 502 HG13 -0.29 0.00 0.03 -0.04 1.21 0.92 3d8bB1 ILE 502 HG23 -0.07 0.02 -0.18 -0.04 0.93 0.66 3d8bB1 ILE 502 HD13 -0.02 0.04 -0.03 -0.04 0.88 0.83 3d8bB1 ASP 503 H -0.08 0.00 -0.35 -0.55 8.40 7.43 3d8bB1 ASP 503 HA -0.07 0.14 0.33 -0.75 4.63 4.27 3d8bB1 ASP 503 HB2 -0.07 0.13 -0.06 -0.04 2.71 2.67 3d8bB1 ASP 503 HB3 -0.09 0.03 -0.06 -0.04 2.70 2.54 3d8bB1 SER 504 H -0.06 0.35 -0.22 -0.55 8.46 7.98 3d8bB1 SER 504 HA -0.04 0.12 0.41 -0.75 4.49 4.22 3d8bB1 SER 504 HB2 -0.04 0.03 0.03 -0.04 3.95 3.93 3d8bB1 SER 504 HB3 -0.04 -0.05 0.08 -0.04 3.93 3.88 3d8bB1 LEU 505 H -0.11 0.18 -0.34 -0.55 8.37 7.56 3d8bB1 LEU 505 HA -0.09 0.10 0.56 -0.75 4.35 4.17 3d8bB1 LEU 505 HB2 -0.20 -0.09 0.04 -0.04 1.64 1.34 3d8bB1 LEU 505 HB3 -0.25 0.17 0.13 -0.04 1.64 1.65 3d8bB1 LEU 505 HG -0.33 0.02 -0.22 -0.04 1.64 1.08 3d8bB1 LEU 505 HD13 -0.14 0.01 -0.10 -0.04 0.93 0.65 3d8bB1 LEU 505 HD23 -1.00 -0.00 -0.06 -0.04 0.89 -0.21 3d8bB1 LEU 506 H -0.08 0.38 -0.03 -0.55 8.37 8.09 3d8bB1 LEU 506 HA -0.01 0.15 0.65 -0.75 4.35 4.38 3d8bB1 LEU 506 HB2 -0.03 0.01 0.04 -0.04 1.64 1.61 3d8bB1 LEU 506 HB3 0.01 -0.08 0.15 -0.04 1.64 1.68 3d8bB1 LEU 506 HG -0.09 -0.00 -0.08 -0.04 1.64 1.43 3d8bB1 LEU 506 HD13 0.04 -0.02 -0.09 -0.04 0.93 0.82 3d8bB1 LEU 506 HD23 0.17 0.02 -0.08 -0.04 0.89 0.96 3d8bB1 SER 507 H -0.04 0.16 -0.54 -0.55 8.46 7.49 3d8bB1 SER 507 HA -0.03 0.03 0.18 -0.75 4.49 3.92 3d8bB1 SER 507 HB2 -0.01 -0.06 0.07 -0.04 3.95 3.90 3d8bB1 SER 507 HB3 -0.02 0.01 -0.03 -0.04 3.93 3.85 3d8bB1 SER 517 HA -0.01 0.04 0.27 -0.75 4.49 4.04 3d8bB1 SER 517 HB2 -0.01 0.06 0.15 -0.04 3.95 4.11 3d8bB1 SER 517 HB3 -0.01 -0.06 0.17 -0.04 3.93 3.99 3d8bB1 ARG 518 H -0.00 0.19 0.12 -0.55 8.46 8.21 3d8bB1 ARG 518 HA 0.00 0.12 0.55 -0.75 4.34 4.25 3d8bB1 ARG 518 HB2 0.00 -0.02 0.13 -0.04 1.90 1.97 3d8bB1 ARG 518 HB3 0.00 0.03 0.02 -0.04 1.80 1.81 3d8bB1 ARG 519 H 0.00 0.18 -0.11 -0.55 8.46 7.98 3d8bB1 ARG 519 HA 0.01 0.09 0.43 -0.75 4.34 4.10 3d8bB1 ARG 519 HB2 0.00 0.05 0.04 -0.04 1.90 1.96 3d8bB1 ARG 519 HB3 0.00 0.01 0.01 -0.04 1.80 1.79 3d8bB1 ILE 520 H 0.01 0.20 -0.36 -0.55 8.25 7.55 3d8bB1 ILE 520 HA 0.03 0.03 0.44 -0.75 4.18 3.92 3d8bB1 ILE 520 HB -0.00 0.15 0.10 -0.04 1.89 2.09 3d8bB1 ILE 520 HG12 0.01 -0.15 -0.19 -0.04 1.49 1.13 3d8bB1 ILE 520 HG13 0.00 -0.02 -0.04 -0.04 1.21 1.11 3d8bB1 ILE 520 HG23 0.00 0.01 -0.16 -0.04 0.93 0.74 3d8bB1 ILE 520 HD13 -0.00 0.03 -0.10 -0.04 0.88 0.76 3d8bB1 LYS 521 H 0.02 0.64 -0.02 -0.55 8.42 8.50 3d8bB1 LYS 521 HA 0.08 0.02 0.39 -0.75 4.32 4.06 3d8bB1 LYS 521 HB2 0.01 0.28 0.22 -0.04 1.87 2.34 3d8bB1 LYS 521 HB3 0.02 0.03 0.25 -0.04 1.79 2.05 3d8bB1 LYS 521 HG2 0.04 -0.03 -0.25 -0.04 1.46 1.18 3d8bB1 LYS 521 HG3 0.08 -0.07 -0.01 -0.04 1.46 1.43 3d8bB1 LYS 521 HD2 0.01 0.10 0.05 -0.04 1.69 1.81 3d8bB1 LYS 521 HD3 0.01 -0.06 -0.01 -0.04 1.68 1.57 3d8bB1 LYS 521 HE2 0.02 -0.05 -0.04 -0.04 2.99 2.89 3d8bB1 LYS 521 HE3 0.04 -0.04 -0.00 -0.04 2.99 2.95 3d8bB1 THR 522 H 0.03 0.61 -0.12 -0.55 8.28 8.25 3d8bB1 THR 522 HA 0.02 0.03 0.42 -0.75 4.39 4.10 3d8bB1 THR 522 HB 0.01 0.04 0.14 -0.04 4.32 4.46 3d8bB1 THR 522 HG23 -0.01 -0.01 -0.11 -0.04 1.22 1.05 3d8bB1 GLU 523 H 0.02 0.45 -0.21 -0.55 8.60 8.32 3d8bB1 GLU 523 HA -0.04 0.02 0.37 -0.75 4.29 3.89 3d8bB1 GLU 523 HB2 0.00 -0.01 0.15 -0.04 2.09 2.19 3d8bB1 GLU 523 HB3 0.03 0.07 0.17 -0.04 1.99 2.22 3d8bB1 GLU 523 HG2 0.01 0.08 0.07 -0.04 2.34 2.45 3d8bB1 GLU 523 HG3 -0.02 -0.00 -0.18 -0.04 2.34 2.10 3d8bB1 PHE 524 H 0.16 0.57 -0.19 -0.55 8.34 8.33 3d8bB1 PHE 524 HA -0.13 0.02 0.49 -0.75 4.62 4.25 3d8bB1 PHE 524 HB2 0.01 -0.01 0.07 -0.04 3.15 3.18 3d8bB1 PHE 524 HB3 -0.02 0.14 0.15 -0.04 3.06 3.29 3d8bB1 PHE 524 HD2 0.11 0.02 -0.08 -0.04 7.28 7.29 3d8bB1 PHE 524 HE2 0.13 0.01 -0.09 -0.04 7.38 7.39 3d8bB1 PHE 524 HZ 0.07 0.01 -0.08 -0.04 7.32 7.28 3d8bB1 LEU 525 H 0.05 0.60 -0.11 -0.55 8.37 8.37 3d8bB1 LEU 525 HA -0.24 0.02 0.43 -0.75 4.35 3.79 3d8bB1 LEU 525 HB2 -0.02 0.08 0.16 -0.04 1.64 1.82 3d8bB1 LEU 525 HB3 -0.05 -0.03 0.01 -0.04 1.64 1.54 3d8bB1 LEU 525 HG 0.14 0.16 0.04 -0.04 1.64 1.94 3d8bB1 LEU 525 HD13 0.03 -0.03 -0.07 -0.04 0.93 0.82 3d8bB1 LEU 525 HD23 0.06 -0.01 -0.06 -0.04 0.89 0.84 3d8bB1 VAL 526 H -0.10 0.63 -0.07 -0.55 8.24 8.15 3d8bB1 VAL 526 HA -0.11 -0.01 0.43 -0.75 4.13 3.68 3d8bB1 VAL 526 HB -0.11 0.14 0.21 -0.04 2.12 2.32 3d8bB1 VAL 526 HG13 -0.10 -0.02 -0.09 -0.04 0.97 0.73 3d8bB1 VAL 526 HG23 -0.05 0.03 0.00 -0.04 0.95 0.89 3d8bB1 GLN 527 H -0.36 0.50 -0.26 -0.55 8.47 7.80 3d8bB1 GLN 527 HA -0.42 -0.01 0.23 -0.75 4.36 3.40 3d8bB1 GLN 527 HB2 -1.16 0.07 0.18 -0.04 2.15 1.20 3d8bB1 GLN 527 HB3 -2.28 -0.04 -0.01 -0.04 2.02 -0.35 3d8bB1 GLN 527 HG2 -0.32 0.23 0.03 -0.04 2.40 2.30 3d8bB1 GLN 527 HG3 -0.43 -0.04 -0.13 -0.04 2.39 1.76 3d8bB1 GLN 527 HE21 -0.10 -0.02 -0.05 -0.04 6.97 6.77 3d8bB1 GLN 527 HE22 -0.12 -0.02 -0.04 -0.04 7.69 7.47 3d8bB1 LEU 528 H -0.64 0.60 -0.00 -0.55 8.37 7.78 3d8bB1 LEU 528 HA -0.19 0.04 0.42 -0.75 4.35 3.87 3d8bB1 LEU 528 HB2 -0.68 -0.06 0.07 -0.04 1.64 0.93 3d8bB1 LEU 528 HB3 -0.37 -0.03 0.09 -0.04 1.64 1.29 3d8bB1 LEU 528 HG -0.09 0.07 -0.15 -0.04 1.64 1.42 3d8bB1 LEU 528 HD13 0.02 0.01 -0.00 -0.04 0.93 0.92 3d8bB1 LEU 528 HD23 -0.04 -0.04 -0.10 -0.04 0.89 0.67 3d8bB1 ASP 529 H -0.21 0.55 -0.08 -0.55 8.40 8.11 3d8bB1 ASP 529 HA -0.07 0.04 0.41 -0.75 4.63 4.25 3d8bB1 ASP 529 HB2 -0.10 0.06 0.13 -0.04 2.71 2.76 3d8bB1 ASP 529 HB3 -0.06 -0.08 -0.01 -0.04 2.70 2.51 3d8bB1 GLY 530 H -0.14 0.47 -0.11 -0.55 8.43 8.10 3d8bB1 GLY 530 HA2 -0.06 -0.09 0.43 -0.51 4.01 3.79 3d8bB1 GLY 530 HA3 -0.09 -0.05 0.28 -0.51 4.01 3.64 3d8bB1 ALA 531 H -0.10 0.38 -0.26 -0.55 8.40 7.87 3d8bB1 ALA 531 HA 0.00 -0.05 0.32 -0.75 4.34 3.86 3d8bB1 ALA 531 HB3 0.04 0.03 0.13 -0.04 1.41 1.57 3d8bB1 GLU 536 HA 0.01 -0.09 0.54 -0.75 4.29 3.99 3d8bB1 GLU 536 HB2 0.02 -0.06 0.08 -0.04 2.09 2.08 3d8bB1 GLU 536 HB3 0.02 0.11 -0.14 -0.04 1.99 1.94 3d8bB1 GLU 536 HG2 0.01 -0.07 0.14 -0.04 2.34 2.38 3d8bB1 GLU 536 HG3 0.02 -0.01 0.04 -0.04 2.34 2.34 3d8bB1 ASP 537 H 0.02 0.07 1.00 -0.55 8.40 8.93 3d8bB1 ASP 537 HA 0.02 0.11 0.37 -0.75 4.63 4.38 3d8bB1 ASP 537 HB2 0.03 -0.03 0.27 -0.04 2.71 2.95 3d8bB1 ASP 537 HB3 0.04 -0.01 0.06 -0.04 2.70 2.75 3d8bB1 ARG 538 H 0.03 0.17 0.08 -0.55 8.46 8.18 3d8bB1 ARG 538 HA 0.04 0.23 0.83 -0.75 4.34 4.68 3d8bB1 ARG 538 HB2 0.03 -0.08 0.28 -0.04 1.90 2.09 3d8bB1 ARG 538 HB3 0.04 0.06 0.20 -0.04 1.80 2.06 3d8bB1 ARG 538 HG2 0.03 0.11 -0.26 -0.04 1.67 1.51 3d8bB1 ARG 538 HG3 0.03 0.01 0.01 -0.04 1.67 1.68 3d8bB1 ARG 538 HD2 0.04 0.07 0.05 -0.04 3.22 3.33 3d8bB1 ARG 538 HD3 0.03 -0.04 -0.00 -0.04 3.22 3.17 3d8bB1 ILE 539 H 0.04 0.30 -0.19 -0.55 8.25 7.85 3d8bB1 ILE 539 HA 0.04 0.27 0.97 -0.75 4.18 4.71 3d8bB1 ILE 539 HB 0.06 -0.02 0.05 -0.04 1.89 1.94 3d8bB1 ILE 539 HG12 -0.01 0.08 -0.18 -0.04 1.49 1.34 3d8bB1 ILE 539 HG13 0.03 -0.15 -0.37 -0.04 1.21 0.68 3d8bB1 ILE 539 HG23 -0.01 -0.02 -0.24 -0.04 0.93 0.62 3d8bB1 ILE 539 HD13 0.05 -0.01 -0.11 -0.04 0.88 0.78 3d8bB1 LEU 540 H 0.06 0.62 0.32 -0.55 8.37 8.83 3d8bB1 LEU 540 HA 0.07 0.30 0.89 -0.75 4.35 4.86 3d8bB1 LEU 540 HB2 0.07 0.13 -0.05 -0.04 1.64 1.75 3d8bB1 LEU 540 HB3 0.09 -0.04 0.11 -0.04 1.64 1.76 3d8bB1 LEU 540 HG 0.11 -0.13 -0.61 -0.04 1.64 0.97 3d8bB1 LEU 540 HD13 0.09 0.04 -0.29 -0.04 0.93 0.72 3d8bB1 LEU 540 HD23 0.11 -0.02 -0.17 -0.04 0.89 0.76 3d8bB1 VAL 541 H 0.08 0.79 0.23 -0.55 8.24 8.79 3d8bB1 VAL 541 HA 0.06 0.18 1.03 -0.75 4.13 4.65 3d8bB1 VAL 541 HB 0.12 0.07 0.26 -0.04 2.12 2.53 3d8bB1 VAL 541 HG13 0.24 -0.04 -0.11 -0.04 0.97 1.02 3d8bB1 VAL 541 HG23 0.14 0.01 -0.04 -0.04 0.95 1.02 3d8bB1 VAL 542 H 0.08 0.76 0.25 -0.55 8.24 8.78 3d8bB1 VAL 542 HA 0.09 0.18 0.95 -0.75 4.13 4.60 3d8bB1 VAL 542 HB 0.31 -0.06 0.08 -0.04 2.12 2.40 3d8bB1 VAL 542 HG13 0.23 -0.03 -0.19 -0.04 0.97 0.94 3d8bB1 VAL 542 HG23 0.19 0.03 -0.23 -0.04 0.95 0.90 3d8bB1 GLY 543 H 0.02 0.74 0.32 -0.55 8.43 8.96 3d8bB1 GLY 543 HA2 -0.22 0.16 0.92 -0.51 4.01 4.36 3d8bB1 GLY 543 HA3 -0.05 0.00 0.39 -0.51 4.01 3.84 3d8bB1 ALA 544 H -0.28 0.56 0.44 -0.55 8.40 8.57 3d8bB1 ALA 544 HA -0.01 0.48 0.99 -0.75 4.34 5.05 3d8bB1 ALA 544 HB3 -0.06 -0.03 0.00 -0.04 1.41 1.29 3d8bB1 THR 545 H 0.05 0.64 0.38 -0.55 8.28 8.80 3d8bB1 THR 545 HA -0.01 -0.06 0.75 -0.75 4.39 4.32 3d8bB1 THR 545 HB -0.07 0.03 -0.22 -0.04 4.32 4.03 3d8bB1 THR 545 HG23 -0.10 0.07 -0.21 -0.04 1.22 0.94 3d8bB1 ASN 546 H 0.03 0.11 0.19 -0.55 8.53 8.32 3d8bB1 ASN 546 HA 0.16 0.42 0.95 -0.75 4.76 5.54 3d8bB1 ASN 546 HB2 0.07 -0.01 0.07 -0.04 2.88 2.98 3d8bB1 ASN 546 HB3 0.16 0.03 0.21 -0.04 2.79 3.15 3d8bB1 ASN 546 HD21 0.04 -0.15 -0.17 -0.04 7.03 6.71 3d8bB1 ASN 546 HD22 0.05 0.64 0.13 -0.04 7.74 8.52 3d8bB1 ARG 547 H -0.02 -0.03 -0.14 -0.55 8.46 7.72 3d8bB1 ARG 547 HA -0.06 0.25 0.81 -0.75 4.34 4.58 3d8bB1 ARG 547 HB2 -0.06 -0.08 0.11 -0.04 1.90 1.83 3d8bB1 ARG 547 HB3 -0.08 0.02 0.13 -0.04 1.80 1.83 3d8bB1 ARG 547 HG2 -0.02 -0.02 -0.05 -0.04 1.67 1.54 3d8bB1 ARG 547 HG3 -0.04 0.08 -0.02 -0.04 1.67 1.65 3d8bB1 ARG 547 HD2 0.03 -0.10 -0.92 -0.04 3.22 2.18 3d8bB1 ARG 547 HD3 0.00 0.02 -0.10 -0.04 3.22 3.10 3d8bB1 PRO 548 HA -0.68 0.08 0.24 -0.51 4.44 3.57 3d8bB1 PRO 548 HB2 -2.97 0.14 -0.12 -0.04 2.28 -0.71 3d8bB1 PRO 548 HB3 -1.39 0.04 -0.06 -0.04 2.02 0.57 3d8bB1 PRO 548 HG2 -0.51 0.05 -0.08 -0.04 2.03 1.45 3d8bB1 PRO 548 HG3 -0.15 0.06 -0.10 -0.04 2.03 1.80 3d8bB1 PRO 548 HD2 -0.10 0.19 -0.07 -0.04 3.68 3.66 3d8bB1 PRO 548 HD3 0.09 0.08 -0.37 -0.04 3.65 3.41 3d8bB1 GLN 549 H -0.33 0.06 -0.33 -0.55 8.47 7.32 3d8bB1 GLN 549 HA 0.06 0.15 0.40 -0.75 4.36 4.21 3d8bB1 GLN 549 HB2 0.03 0.05 0.05 -0.04 2.15 2.24 3d8bB1 GLN 549 HB3 -0.05 -0.03 0.03 -0.04 2.02 1.92 3d8bB1 GLN 549 HG2 -0.06 0.10 -0.31 -0.04 2.40 2.08 3d8bB1 GLN 549 HG3 -0.04 0.02 -0.08 -0.04 2.39 2.25 3d8bB1 GLN 549 HE21 -0.08 0.01 0.01 -0.04 6.97 6.87 3d8bB1 GLN 549 HE22 -0.06 0.05 -0.04 -0.04 7.69 7.60 3d8bB1 GLU 550 H -0.15 0.37 -0.46 -0.55 8.60 7.81 3d8bB1 GLU 550 HA -0.03 0.18 0.68 -0.75 4.29 4.37 3d8bB1 GLU 550 HB2 -0.08 -0.05 -0.01 -0.04 2.09 1.91 3d8bB1 GLU 550 HB3 -0.05 0.21 0.09 -0.04 1.99 2.20 3d8bB1 GLU 550 HG2 -0.06 -0.15 -0.13 -0.04 2.34 1.96 3d8bB1 GLU 550 HG3 -0.05 -0.10 -0.03 -0.04 2.34 2.12 3d8bB1 ILE 551 H -0.13 0.58 -0.36 -0.55 8.25 7.79 3d8bB1 ILE 551 HA -0.03 0.04 0.71 -0.75 4.18 4.15 3d8bB1 ILE 551 HB -0.09 0.16 0.14 -0.04 1.89 2.06 3d8bB1 ILE 551 HG12 -0.25 -0.07 -0.12 -0.04 1.49 1.02 3d8bB1 ILE 551 HG13 -0.24 -0.03 -0.13 -0.04 1.21 0.78 3d8bB1 ILE 551 HG23 0.05 0.02 -0.19 -0.04 0.93 0.76 3d8bB1 ILE 551 HD13 -0.07 -0.01 -0.24 -0.04 0.88 0.52 3d8bB1 ASP 552 H 0.00 0.12 0.03 -0.55 8.40 8.00 3d8bB1 ASP 552 HA 0.00 0.25 0.45 -0.75 4.63 4.58 3d8bB1 ASP 552 HB2 -0.00 -0.08 0.15 -0.04 2.71 2.74 3d8bB1 ASP 552 HB3 0.01 0.13 0.00 -0.04 2.70 2.80 3d8bB1 GLU 553 H -0.03 0.17 0.13 -0.55 8.60 8.32 3d8bB1 GLU 553 HA -0.12 0.17 0.31 -0.75 4.29 3.89 3d8bB1 GLU 553 HB2 -0.04 0.05 0.11 -0.04 2.09 2.17 3d8bB1 GLU 553 HB3 -0.02 -0.06 0.12 -0.04 1.99 2.00 3d8bB1 GLU 553 HG2 -0.02 0.01 -0.23 -0.04 2.34 2.07 3d8bB1 GLU 553 HG3 -0.04 0.06 0.00 -0.04 2.34 2.33 3d8bB1 ALA 554 H -0.01 0.05 -0.14 -0.55 8.40 7.75 3d8bB1 ALA 554 HA -0.00 0.14 0.35 -0.75 4.34 4.07 3d8bB1 ALA 554 HB3 0.00 0.01 0.04 -0.04 1.41 1.42 3d8bB1 ALA 555 H 0.01 0.00 -0.33 -0.55 8.40 7.53 3d8bB1 ALA 555 HA 0.05 0.10 0.45 -0.75 4.34 4.18 3d8bB1 ALA 555 HB3 0.03 0.03 0.04 -0.04 1.41 1.46 3d8bB1 ARG 556 H -0.02 0.51 -0.23 -0.55 8.46 8.17 3d8bB1 ARG 556 HA 0.04 0.08 0.36 -0.75 4.34 4.07 3d8bB1 ARG 556 HB2 -0.12 0.02 0.03 -0.04 1.90 1.79 3d8bB1 ARG 556 HB3 -0.08 0.05 -0.02 -0.04 1.80 1.70 3d8bB1 ARG 556 HG2 0.07 -0.02 -0.11 -0.04 1.67 1.57 3d8bB1 ARG 556 HG3 -0.04 0.09 -0.23 -0.04 1.67 1.44 3d8bB1 ARG 556 HD2 -0.65 0.06 -0.07 -0.04 3.22 2.52 3d8bB1 ARG 556 HD3 -0.76 -0.03 -0.11 -0.04 3.22 2.28 3d8bB1 ARG 557 H 0.00 0.24 -0.48 -0.55 8.46 7.67 3d8bB1 ARG 557 HA 0.01 0.08 0.53 -0.75 4.34 4.20 3d8bB1 ARG 557 HB2 0.00 0.18 0.09 -0.04 1.90 2.14 3d8bB1 ARG 557 HB3 0.00 -0.03 0.01 -0.04 1.80 1.75 3d8bB1 ARG 557 HG2 -0.01 0.14 -0.00 -0.04 1.67 1.76 3d8bB1 ARG 557 HG3 -0.00 -0.10 -0.01 -0.04 1.67 1.52 3d8bB1 ARG 557 HD2 0.01 0.04 0.04 -0.04 3.22 3.27 3d8bB1 ARG 557 HD3 0.00 0.03 -0.06 -0.04 3.22 3.16 3d8bB1 ARG 558 H 0.03 0.25 -0.41 -0.55 8.46 7.78 3d8bB1 ARG 558 HA 0.02 0.16 0.65 -0.75 4.34 4.42 3d8bB1 ARG 558 HB2 0.05 0.07 0.11 -0.04 1.90 2.08 3d8bB1 ARG 558 HB3 0.03 -0.04 -0.12 -0.04 1.80 1.63 3d8bB1 ARG 558 HG2 -0.03 -0.08 -0.04 -0.04 1.67 1.48 3d8bB1 ARG 558 HG3 -0.02 0.08 -0.07 -0.04 1.67 1.62 3d8bB1 ARG 558 HD2 0.00 -0.05 -0.21 -0.04 3.22 2.92 3d8bB1 ARG 558 HD3 0.02 0.04 0.01 -0.04 3.22 3.25 3d8bB1 LEU 559 H 0.06 0.44 -0.03 -0.55 8.37 8.30 3d8bB1 LEU 559 HA 0.09 0.12 0.45 -0.75 4.35 4.25 3d8bB1 LEU 559 HB2 0.11 -0.03 -0.02 -0.04 1.64 1.66 3d8bB1 LEU 559 HB3 0.12 -0.09 -0.31 -0.04 1.64 1.33 3d8bB1 LEU 559 HG 0.10 0.06 -0.14 -0.04 1.64 1.63 3d8bB1 LEU 559 HD13 0.08 -0.05 -0.15 -0.04 0.93 0.77 3d8bB1 LEU 559 HD23 0.12 0.07 -0.20 -0.04 0.89 0.84 3d8bB1 VAL 560 H 0.08 0.45 0.04 -0.55 8.24 8.25 3d8bB1 VAL 560 HA 0.07 0.25 0.09 -0.75 4.13 3.78 3d8bB1 VAL 560 HB 0.05 -0.06 0.08 -0.04 2.12 2.15 3d8bB1 VAL 560 HG13 0.04 0.02 -0.17 -0.04 0.97 0.82 3d8bB1 VAL 560 HG23 0.06 0.02 0.01 -0.04 0.95 1.00 3d8bB1 LYS 561 H 0.11 0.21 0.05 -0.55 8.42 8.24 3d8bB1 LYS 561 HA 0.13 0.20 0.78 -0.75 4.32 4.68 3d8bB1 LYS 561 HB2 0.11 -0.03 0.11 -0.04 1.87 2.02 3d8bB1 LYS 561 HB3 0.13 -0.07 -0.02 -0.04 1.79 1.79 3d8bB1 LYS 561 HG2 0.08 0.04 -0.08 -0.04 1.46 1.46 3d8bB1 LYS 561 HG3 0.08 -0.03 -0.02 -0.04 1.46 1.44 3d8bB1 LYS 561 HD2 0.10 -0.07 0.09 -0.04 1.69 1.76 3d8bB1 LYS 561 HD3 0.08 0.36 -0.07 -0.04 1.68 2.01 3d8bB1 LYS 561 HE2 0.06 -0.05 -0.00 -0.04 2.99 2.96 3d8bB1 LYS 561 HE3 0.06 -0.02 0.01 -0.04 2.99 3.00 3d8bB1 ARG 562 H 0.23 0.29 0.11 -0.55 8.46 8.54 3d8bB1 ARG 562 HA 0.34 0.28 1.06 -0.75 4.34 5.26 3d8bB1 ARG 562 HB2 0.54 0.03 -0.06 -0.04 1.90 2.37 3d8bB1 ARG 562 HB3 0.65 -0.11 -0.07 -0.04 1.80 2.24 3d8bB1 ARG 562 HG2 0.42 -0.09 -0.16 -0.04 1.67 1.80 3d8bB1 ARG 562 HG3 0.25 0.07 -0.66 -0.04 1.67 1.29 3d8bB1 ARG 562 HD2 0.19 0.06 -0.04 -0.04 3.22 3.38 3d8bB1 ARG 562 HD3 0.12 -0.08 -0.10 -0.04 3.22 3.11 3d8bB1 LEU 563 H 0.34 0.70 0.36 -0.55 8.37 9.22 3d8bB1 LEU 563 HA 0.25 0.09 1.01 -0.75 4.35 4.94 3d8bB1 LEU 563 HB2 0.12 -0.00 0.09 -0.04 1.64 1.81 3d8bB1 LEU 563 HB3 0.12 -0.01 -0.03 -0.04 1.64 1.67 3d8bB1 LEU 563 HG 0.20 0.05 -0.33 -0.04 1.64 1.53 3d8bB1 LEU 563 HD13 0.15 0.03 -0.21 -0.04 0.93 0.85 3d8bB1 LEU 563 HD23 0.09 -0.00 -0.03 -0.04 0.89 0.91 3d8bB1 TYR 564 H 0.08 0.19 0.18 -0.55 8.29 8.18 3d8bB1 TYR 564 HA -1.42 0.18 0.68 -0.75 4.56 3.25 3d8bB1 TYR 564 HB2 -0.21 0.01 0.06 -0.04 3.06 2.89 3d8bB1 TYR 564 HB3 -0.10 -0.00 0.18 -0.04 2.98 3.02 3d8bB1 TYR 564 HD2 -0.22 0.14 -0.01 -0.04 7.15 7.02 3d8bB1 TYR 564 HE2 -0.11 -0.02 -0.03 -0.04 6.85 6.65 3d8bB1 ILE 565 H -0.22 0.81 0.34 -0.55 8.25 8.63 3d8bB1 ILE 565 HA -0.19 0.13 0.81 -0.75 4.18 4.18 3d8bB1 ILE 565 HB -0.08 -0.09 0.04 -0.04 1.89 1.72 3d8bB1 ILE 565 HG12 -0.06 0.08 -0.14 -0.04 1.49 1.33 3d8bB1 ILE 565 HG13 0.02 -0.08 -0.14 -0.04 1.21 0.97 3d8bB1 ILE 565 HG23 -0.04 -0.01 -0.24 -0.04 0.93 0.59 3d8bB1 ILE 565 HD13 0.01 0.05 -0.22 -0.04 0.88 0.68 3d8bB1 PRO 566 HA -0.38 0.07 0.50 -0.51 4.44 4.11 3d8bB1 PRO 566 HB2 -0.25 0.17 0.02 -0.04 2.28 2.18 3d8bB1 PRO 566 HB3 -0.86 -0.02 0.05 -0.04 2.02 1.15 3d8bB1 PRO 566 HG2 -0.25 -0.01 0.03 -0.04 2.03 1.75 3d8bB1 PRO 566 HG3 -0.64 0.05 0.01 -0.04 2.03 1.41 3d8bB1 PRO 566 HD2 -0.21 0.03 0.14 -0.04 3.68 3.61 3d8bB1 PRO 566 HD3 -0.36 0.34 0.22 -0.04 3.65 3.81 3d8bB1 LEU 567 H -0.06 0.04 0.15 -0.55 8.37 7.96 3d8bB1 LEU 567 HA -0.01 0.04 0.45 -0.75 4.35 4.07 3d8bB1 LEU 567 HB2 0.03 -0.09 0.05 -0.04 1.64 1.59 3d8bB1 LEU 567 HB3 0.05 0.23 -0.03 -0.04 1.64 1.85 3d8bB1 LEU 567 HG 0.04 -0.12 0.08 -0.04 1.64 1.60 3d8bB1 LEU 567 HD13 0.08 0.00 0.01 -0.04 0.93 0.99 3d8bB1 LEU 567 HD23 0.04 0.02 -0.14 -0.04 0.89 0.77 3d8bB1 PRO 568 HA -0.01 -0.02 0.56 -0.51 4.44 4.45 3d8bB1 PRO 568 HB2 0.02 -0.03 -0.11 -0.04 2.28 2.12 3d8bB1 PRO 568 HB3 0.01 0.05 0.01 -0.04 2.02 2.05 3d8bB1 PRO 568 HG2 0.07 0.19 -0.00 -0.04 2.03 2.24 3d8bB1 PRO 568 HG3 0.05 -0.04 -0.17 -0.04 2.03 1.83 3d8bB1 PRO 568 HD2 0.05 0.31 0.32 -0.04 3.68 4.32 3d8bB1 PRO 568 HD3 0.01 0.02 0.25 -0.04 3.65 3.89 3d8bB1 GLU 569 H -0.01 0.04 0.21 -0.55 8.60 8.29 3d8bB1 GLU 569 HA 0.01 0.21 0.63 -0.75 4.29 4.38 3d8bB1 GLU 569 HB2 -0.00 -0.11 0.14 -0.04 2.09 2.08 3d8bB1 GLU 569 HB3 0.00 -0.05 0.17 -0.04 1.99 2.07 3d8bB1 GLU 569 HG2 0.00 0.08 0.09 -0.04 2.34 2.47 3d8bB1 GLU 569 HG3 -0.01 0.07 0.12 -0.04 2.34 2.47 3d8bB1 ALA 570 H 0.00 0.21 0.15 -0.55 8.40 8.22 3d8bB1 ALA 570 HA -0.00 0.17 0.31 -0.75 4.34 4.07 3d8bB1 ALA 570 HB3 -0.01 0.03 0.07 -0.04 1.41 1.46 3d8bB1 SER 571 H -0.00 0.07 -0.24 -0.55 8.46 7.74 3d8bB1 SER 571 HA -0.00 0.11 0.39 -0.75 4.49 4.24 3d8bB1 SER 571 HB2 -0.00 0.07 0.05 -0.04 3.95 4.03 3d8bB1 SER 571 HB3 -0.00 0.03 0.08 -0.04 3.93 4.00 3d8bB1 ALA 572 H 0.00 0.15 -0.28 -0.55 8.40 7.73 3d8bB1 ALA 572 HA 0.01 0.04 0.44 -0.75 4.34 4.08 3d8bB1 ALA 572 HB3 0.01 0.03 -0.01 -0.04 1.41 1.39 3d8bB1 ARG 573 H 0.01 0.54 -0.15 -0.55 8.46 8.30 3d8bB1 ARG 573 HA 0.03 0.04 0.42 -0.75 4.34 4.07 3d8bB1 ARG 573 HB2 0.00 0.04 0.04 -0.04 1.90 1.94 3d8bB1 ARG 573 HB3 0.01 0.01 -0.02 -0.04 1.80 1.75 3d8bB1 ARG 573 HG2 0.05 -0.05 -0.08 -0.04 1.67 1.55 3d8bB1 ARG 573 HG3 0.02 0.07 -0.28 -0.04 1.67 1.44 3d8bB1 ARG 573 HD2 0.02 -0.03 -0.02 -0.04 3.22 3.14 3d8bB1 ARG 573 HD3 0.07 0.09 -0.01 -0.04 3.22 3.33 3d8bB1 LYS 574 H -0.00 0.49 -0.26 -0.55 8.42 8.10 3d8bB1 LYS 574 HA -0.02 0.02 0.39 -0.75 4.32 3.96 3d8bB1 LYS 574 HB2 -0.02 0.04 0.08 -0.04 1.87 1.94 3d8bB1 LYS 574 HB3 -0.01 0.11 0.11 -0.04 1.79 1.97 3d8bB1 LYS 574 HG2 -0.02 0.00 -0.20 -0.04 1.46 1.20 3d8bB1 LYS 574 HG3 -0.03 -0.04 -0.03 -0.04 1.46 1.32 3d8bB1 LYS 574 HD2 -0.02 -0.02 -0.05 -0.04 1.69 1.57 3d8bB1 LYS 574 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.60 3d8bB1 LYS 574 HE2 -0.02 0.01 -0.06 -0.04 2.99 2.88 3d8bB1 LYS 574 HE3 -0.03 -0.04 -0.07 -0.04 2.99 2.81 3d8bB1 GLN 575 H 0.00 0.48 -0.12 -0.55 8.47 8.29 3d8bB1 GLN 575 HA 0.00 -0.00 0.42 -0.75 4.36 4.03 3d8bB1 GLN 575 HB2 0.01 0.10 0.29 -0.04 2.15 2.51 3d8bB1 GLN 575 HB3 0.01 0.07 0.08 -0.04 2.02 2.15 3d8bB1 GLN 575 HG2 0.02 0.08 -0.01 -0.04 2.40 2.44 3d8bB1 GLN 575 HG3 0.01 -0.02 0.06 -0.04 2.39 2.40 3d8bB1 GLN 575 HE21 0.02 0.00 0.06 -0.04 6.97 7.01 3d8bB1 GLN 575 HE22 0.02 0.11 -0.00 -0.04 7.69 7.78 3d8bB1 ILE 576 H 0.01 0.46 -0.29 -0.55 8.25 7.88 3d8bB1 ILE 576 HA 0.02 0.06 0.35 -0.75 4.18 3.86 3d8bB1 ILE 576 HB 0.03 0.12 0.12 -0.04 1.89 2.12 3d8bB1 ILE 576 HG12 0.02 0.01 0.02 -0.04 1.49 1.49 3d8bB1 ILE 576 HG13 0.02 0.11 0.05 -0.04 1.21 1.35 3d8bB1 ILE 576 HG23 0.04 -0.01 -0.20 -0.04 0.93 0.71 3d8bB1 ILE 576 HD13 0.03 -0.01 -0.00 -0.04 0.88 0.86 3d8bB1 VAL 577 H 0.01 0.49 -0.07 -0.55 8.24 8.12 3d8bB1 VAL 577 HA 0.07 0.02 0.44 -0.75 4.13 3.91 3d8bB1 VAL 577 HB -0.04 0.09 0.13 -0.04 2.12 2.27 3d8bB1 VAL 577 HG13 -0.13 -0.02 -0.15 -0.04 0.97 0.63 3d8bB1 VAL 577 HG23 -0.01 0.05 -0.00 -0.04 0.95 0.94 3d8bB1 ILE 578 H -0.00 0.61 -0.15 -0.55 8.25 8.16 3d8bB1 ILE 578 HA 0.00 -0.01 0.34 -0.75 4.18 3.76 3d8bB1 ILE 578 HB 0.00 0.10 0.13 -0.04 1.89 2.08 3d8bB1 ILE 578 HG12 -0.01 -0.05 -0.02 -0.04 1.49 1.37 3d8bB1 ILE 578 HG13 -0.02 0.02 0.02 -0.04 1.21 1.18 3d8bB1 ILE 578 HG23 0.00 -0.01 -0.11 -0.04 0.93 0.77 3d8bB1 ILE 578 HD13 -0.01 -0.03 -0.11 -0.04 0.88 0.69 3d8bB1 ASN 579 H 0.01 0.60 -0.12 -0.55 8.53 8.48 3d8bB1 ASN 579 HA 0.01 0.01 0.34 -0.75 4.76 4.36 3d8bB1 ASN 579 HB2 0.01 0.14 0.18 -0.04 2.88 3.18 3d8bB1 ASN 579 HB3 0.01 -0.02 -0.08 -0.04 2.79 2.67 3d8bB1 ASN 579 HD21 0.01 -0.02 -0.04 -0.04 7.03 6.93 3d8bB1 ASN 579 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.69 3d8bB1 LEU 580 H 0.03 0.56 -0.14 -0.55 8.37 8.28 3d8bB1 LEU 580 HA 0.02 0.08 0.55 -0.75 4.35 4.24 3d8bB1 LEU 580 HB2 0.06 0.06 0.12 -0.04 1.64 1.83 3d8bB1 LEU 580 HB3 0.03 -0.05 -0.00 -0.04 1.64 1.58 3d8bB1 LEU 580 HG 0.02 0.10 0.05 -0.04 1.64 1.77 3d8bB1 LEU 580 HD13 0.03 -0.02 -0.04 -0.04 0.93 0.86 3d8bB1 LEU 580 HD23 0.00 -0.00 -0.04 -0.04 0.89 0.81 3d8bB1 MET 581 H 0.05 0.64 -0.09 -0.55 8.47 8.52 3d8bB1 MET 581 HA 0.06 0.03 0.48 -0.75 4.52 4.34 3d8bB1 MET 581 HB2 0.05 0.14 0.09 -0.04 2.15 2.38 3d8bB1 MET 581 HB3 0.07 -0.09 0.00 -0.04 2.03 1.97 3d8bB1 MET 581 HG2 0.19 0.09 0.05 -0.04 2.63 2.91 3d8bB1 MET 581 HG3 0.14 -0.13 -0.07 -0.04 2.56 2.47 3d8bB1 MET 581 HE3 0.09 0.04 -0.18 -0.04 2.10 2.01 3d8bB1 SER 582 H 0.02 0.40 -0.37 -0.55 8.46 7.97 3d8bB1 SER 582 HA 0.02 0.03 0.48 -0.75 4.49 4.26 3d8bB1 SER 582 HB2 0.01 -0.09 0.10 -0.04 3.95 3.92 3d8bB1 SER 582 HB3 0.01 0.09 0.11 -0.04 3.93 4.10 3d8bB1 LYS 583 H 0.02 0.28 -0.52 -0.55 8.42 7.64 3d8bB1 LYS 583 HA 0.01 0.08 0.64 -0.75 4.32 4.29 3d8bB1 LYS 583 HB2 0.01 0.13 0.06 -0.04 1.87 2.03 3d8bB1 LYS 583 HB3 0.00 -0.08 0.14 -0.04 1.79 1.81 3d8bB1 LYS 583 HG2 0.00 -0.06 -0.01 -0.04 1.46 1.36 3d8bB1 LYS 583 HG3 0.01 0.16 0.06 -0.04 1.46 1.64 3d8bB1 LYS 583 HD2 -0.00 -0.02 -0.00 -0.04 1.69 1.62 3d8bB1 LYS 583 HD3 0.00 -0.00 0.06 -0.04 1.68 1.70 3d8bB1 LYS 583 HE2 -0.01 0.00 0.02 -0.04 2.99 2.97 3d8bB1 LYS 583 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.92 3d8bB1 GLU 584 H 0.02 0.40 -0.44 -0.55 8.60 8.03 3d8bB1 GLU 584 HA 0.01 0.15 0.84 -0.75 4.29 4.53 3d8bB1 GLU 584 HB2 0.03 0.00 -0.06 -0.04 2.09 2.02 3d8bB1 GLU 584 HB3 0.01 -0.05 0.08 -0.04 1.99 2.00 3d8bB1 GLU 584 HG2 0.02 0.16 -0.13 -0.04 2.34 2.35 3d8bB1 GLU 584 HG3 0.02 -0.08 -0.06 -0.04 2.34 2.17 3d8bB1 GLN 585 H 0.01 0.15 0.14 -0.55 8.47 8.23 3d8bB1 GLN 585 HA 0.02 0.14 0.82 -0.75 4.36 4.59 3d8bB1 GLN 585 HB2 0.01 0.04 0.12 -0.04 2.15 2.28 3d8bB1 GLN 585 HB3 0.01 -0.00 0.21 -0.04 2.02 2.20 3d8bB1 GLN 585 HG2 0.01 0.12 -0.03 -0.04 2.40 2.46 3d8bB1 GLN 585 HG3 0.02 -0.10 -0.11 -0.04 2.39 2.15 3d8bB1 GLN 585 HE21 0.01 -0.02 0.00 -0.04 6.97 6.92 3d8bB1 GLN 585 HE22 0.01 -0.03 -0.03 -0.04 7.69 7.61 3d8bB1 CYS 586 H 0.03 0.35 0.13 -0.55 8.50 8.45 3d8bB1 CYS 586 HA 0.06 0.10 0.97 -0.75 4.58 4.96 3d8bB1 CYS 586 HB2 0.07 0.05 -0.25 -0.04 2.97 2.79 3d8bB1 CYS 586 HB3 0.05 0.11 0.02 -0.04 2.97 3.11 3d8bB1 CYS 587 H 0.07 0.78 0.21 -0.55 8.50 9.01 3d8bB1 CYS 587 HA 0.03 0.25 0.89 -0.75 4.58 4.99 3d8bB1 CYS 587 HB2 0.03 -0.03 0.15 -0.04 2.97 3.07 3d8bB1 CYS 587 HB3 0.03 0.03 -0.07 -0.04 2.97 2.91 3d8bB1 LEU 588 H 0.04 0.17 -0.18 -0.55 8.37 7.86 3d8bB1 LEU 588 HA 0.03 -0.06 0.42 -0.75 4.35 3.98 3d8bB1 LEU 588 HB2 -0.01 0.08 -0.05 -0.04 1.64 1.62 3d8bB1 LEU 588 HB3 -0.04 -0.01 -0.09 -0.04 1.64 1.45 3d8bB1 LEU 588 HG 0.11 0.01 -0.15 -0.04 1.64 1.57 3d8bB1 LEU 588 HD13 -0.13 0.03 -0.15 -0.04 0.93 0.64 3d8bB1 LEU 588 HD23 0.14 -0.02 -0.22 -0.04 0.89 0.74 3d8bB1 SER 589 H -0.04 0.00 0.21 -0.55 8.46 8.09 3d8bB1 SER 589 HA -0.03 0.28 0.69 -0.75 4.49 4.68 3d8bB1 SER 589 HB2 -0.04 0.00 0.19 -0.04 3.95 4.06 3d8bB1 SER 589 HB3 -0.04 0.16 0.15 -0.04 3.93 4.17 3d8bB1 GLU 590 H -0.04 0.23 0.17 -0.55 8.60 8.41 3d8bB1 GLU 590 HA -0.05 0.14 0.42 -0.75 4.29 4.06 3d8bB1 GLU 590 HB2 -0.03 0.10 0.12 -0.04 2.09 2.24 3d8bB1 GLU 590 HB3 -0.03 -0.02 0.13 -0.04 1.99 2.03 3d8bB1 GLU 590 HG2 -0.03 0.05 -0.01 -0.04 2.34 2.31 3d8bB1 GLU 590 HG3 -0.04 -0.03 -0.20 -0.04 2.34 2.03 3d8bB1 GLU 591 H -0.06 0.09 -0.10 -0.55 8.60 7.99 3d8bB1 GLU 591 HA -0.07 0.12 0.46 -0.75 4.29 4.05 3d8bB1 GLU 591 HB2 -0.07 0.05 0.10 -0.04 2.09 2.14 3d8bB1 GLU 591 HB3 -0.10 -0.07 0.08 -0.04 1.99 1.86 3d8bB1 GLU 591 HG2 -0.08 0.05 -0.02 -0.04 2.34 2.24 3d8bB1 GLU 591 HG3 -0.14 0.00 -0.23 -0.04 2.34 1.93 3d8bB1 GLU 592 H -0.14 0.02 -0.21 -0.55 8.60 7.72 3d8bB1 GLU 592 HA -0.41 0.08 0.47 -0.75 4.29 3.67 3d8bB1 GLU 592 HB2 -0.13 0.01 0.16 -0.04 2.09 2.09 3d8bB1 GLU 592 HB3 -0.16 0.03 0.03 -0.04 1.99 1.84 3d8bB1 GLU 592 HG2 -0.78 0.05 0.07 -0.04 2.34 1.64 3d8bB1 GLU 592 HG3 -0.29 -0.02 0.06 -0.04 2.34 2.05 3d8bB1 ILE 593 H -0.10 0.51 -0.24 -0.55 8.25 7.87 3d8bB1 ILE 593 HA -0.14 0.03 0.39 -0.75 4.18 3.71 3d8bB1 ILE 593 HB -0.06 0.09 0.13 -0.04 1.89 2.00 3d8bB1 ILE 593 HG12 -0.07 0.23 -0.12 -0.04 1.49 1.48 3d8bB1 ILE 593 HG13 -0.05 0.02 -0.10 -0.04 1.21 1.03 3d8bB1 ILE 593 HG23 -0.07 -0.01 -0.12 -0.04 0.93 0.70 3d8bB1 ILE 593 HD13 -0.12 -0.01 -0.13 -0.04 0.88 0.58 3d8bB1 GLU 594 H -0.07 0.54 -0.11 -0.55 8.60 8.42 3d8bB1 GLU 594 HA -0.04 0.00 0.39 -0.75 4.29 3.89 3d8bB1 GLU 594 HB2 -0.06 0.10 0.17 -0.04 2.09 2.26 3d8bB1 GLU 594 HB3 -0.04 -0.04 0.04 -0.04 1.99 1.91 3d8bB1 GLU 594 HG2 -0.05 0.23 0.09 -0.04 2.34 2.57 3d8bB1 GLU 594 HG3 -0.04 -0.04 0.01 -0.04 2.34 2.24 3d8bB1 GLN 595 H -0.09 0.54 -0.14 -0.55 8.47 8.23 3d8bB1 GLN 595 HA -0.03 0.01 0.45 -0.75 4.36 4.03 3d8bB1 GLN 595 HB2 -0.14 0.08 0.17 -0.04 2.15 2.23 3d8bB1 GLN 595 HB3 0.07 -0.01 -0.03 -0.04 2.02 2.01 3d8bB1 GLN 595 HG2 -0.05 -0.01 0.02 -0.04 2.40 2.32 3d8bB1 GLN 595 HG3 -0.11 0.08 0.03 -0.04 2.39 2.34 3d8bB1 GLN 595 HE21 -0.09 -0.02 -0.03 -0.04 6.97 6.79 3d8bB1 GLN 595 HE22 -0.02 0.03 -0.02 -0.04 7.69 7.64 3d8bB1 ILE 596 H 0.01 0.53 -0.18 -0.55 8.25 8.06 3d8bB1 ILE 596 HA 0.29 0.01 0.38 -0.75 4.18 4.11 3d8bB1 ILE 596 HB -0.12 0.13 0.16 -0.04 1.89 2.02 3d8bB1 ILE 596 HG12 0.16 -0.04 -0.01 -0.04 1.49 1.55 3d8bB1 ILE 596 HG13 0.17 0.10 0.06 -0.04 1.21 1.50 3d8bB1 ILE 596 HG23 -0.15 -0.01 -0.11 -0.04 0.93 0.62 3d8bB1 ILE 596 HD13 -0.76 -0.04 -0.10 -0.04 0.88 -0.07 3d8bB1 VAL 597 H -0.02 0.49 -0.21 -0.55 8.24 7.95 3d8bB1 VAL 597 HA -0.02 0.01 0.25 -0.75 4.13 3.62 3d8bB1 VAL 597 HB -0.03 0.10 0.16 -0.04 2.12 2.30 3d8bB1 VAL 597 HG13 -0.02 -0.03 -0.07 -0.04 0.97 0.81 3d8bB1 VAL 597 HG23 -0.03 0.05 -0.06 -0.04 0.95 0.86 3d8bB1 GLN 598 H -0.03 0.58 -0.09 -0.55 8.47 8.39 3d8bB1 GLN 598 HA -0.04 -0.03 0.40 -0.75 4.36 3.94 3d8bB1 GLN 598 HB2 -0.03 0.01 0.12 -0.04 2.15 2.20 3d8bB1 GLN 598 HB3 -0.05 0.08 0.16 -0.04 2.02 2.17 3d8bB1 GLN 598 HG2 -0.03 -0.04 0.08 -0.04 2.40 2.37 3d8bB1 GLN 598 HG3 -0.03 -0.05 0.02 -0.04 2.39 2.29 3d8bB1 GLN 598 HE21 -0.03 -0.00 -0.03 -0.04 6.97 6.87 3d8bB1 GLN 598 HE22 -0.03 -0.03 -0.01 -0.04 7.69 7.58 3d8bB1 GLN 599 H -0.09 0.57 -0.19 -0.55 8.47 8.20 3d8bB1 GLN 599 HA -0.21 0.02 0.38 -0.75 4.36 3.79 3d8bB1 GLN 599 HB2 -0.57 0.07 0.08 -0.04 2.15 1.69 3d8bB1 GLN 599 HB3 -0.99 -0.04 0.10 -0.04 2.02 1.05 3d8bB1 GLN 599 HG2 -0.24 -0.04 0.02 -0.04 2.40 2.10 3d8bB1 GLN 599 HG3 -0.14 0.04 0.06 -0.04 2.39 2.30 3d8bB1 GLN 599 HE21 0.27 -0.09 -0.09 -0.04 6.97 7.02 3d8bB1 GLN 599 HE22 0.04 -0.02 -0.04 -0.04 7.69 7.63 3d8bB1 SER 600 H -0.12 0.32 -0.55 -0.55 8.46 7.56 3d8bB1 SER 600 HA -0.92 0.18 0.77 -0.75 4.49 3.77 3d8bB1 SER 600 HB2 -0.52 -0.12 0.13 -0.04 3.95 3.39 3d8bB1 SER 600 HB3 -0.24 -0.01 -0.02 -0.04 3.93 3.62 3d8bB1 ASP 601 H -0.07 0.28 -0.26 -0.55 8.40 7.80 3d8bB1 ASP 601 HA 0.03 -0.04 0.45 -0.75 4.63 4.32 3d8bB1 ASP 601 HB2 -0.00 0.09 0.16 -0.04 2.71 2.93 3d8bB1 ASP 601 HB3 0.03 0.03 0.09 -0.04 2.70 2.80 3d8bB1 ALA 602 H 0.10 0.11 0.19 -0.55 8.40 8.25 3d8bB1 ALA 602 HA 0.12 -0.06 0.31 -0.75 4.34 3.95 3d8bB1 ALA 602 HB3 0.13 0.07 -0.00 -0.04 1.41 1.56 3d8bB1 PHE 603 H 0.42 0.54 -0.46 -0.55 8.34 8.28 3d8bB1 PHE 603 HA 0.05 0.01 0.62 -0.75 4.62 4.55 3d8bB1 PHE 603 HB2 0.08 0.16 0.11 -0.04 3.15 3.46 3d8bB1 PHE 603 HB3 0.05 -0.07 -0.05 -0.04 3.06 2.95 3d8bB1 PHE 603 HD2 0.07 -0.00 -0.28 -0.04 7.28 7.03 3d8bB1 PHE 603 HE2 0.09 0.02 -0.05 -0.04 7.38 7.39 3d8bB1 PHE 603 HZ 0.37 -0.02 0.01 -0.04 7.32 7.65 3d8bB1 SER 604 H 0.04 0.08 0.20 -0.55 8.46 8.24 3d8bB1 SER 604 HA 0.05 0.14 0.67 -0.75 4.49 4.60 3d8bB1 SER 604 HB2 0.02 0.09 0.11 -0.04 3.95 4.13 3d8bB1 SER 604 HB3 0.02 0.14 0.17 -0.04 3.93 4.21 3d8bB1 GLY 605 H 0.02 0.31 0.29 -0.55 8.43 8.50 3d8bB1 GLY 605 HA2 0.05 0.08 0.53 -0.51 4.01 4.16 3d8bB1 GLY 605 HA3 0.02 0.10 0.35 -0.51 4.01 3.96 3d8bB1 ALA 606 H 0.01 0.41 0.09 -0.55 8.40 8.37 3d8bB1 ALA 606 HA 0.01 0.12 0.53 -0.75 4.34 4.25 3d8bB1 ALA 606 HB3 -0.00 0.00 0.08 -0.04 1.41 1.45 3d8bB1 ASP 607 H 0.02 0.06 -0.30 -0.55 8.40 7.64 3d8bB1 ASP 607 HA -0.04 0.10 0.43 -0.75 4.63 4.37 3d8bB1 ASP 607 HB2 0.06 0.12 0.10 -0.04 2.71 2.95 3d8bB1 ASP 607 HB3 -0.29 0.07 -0.04 -0.04 2.70 2.40 3d8bB1 MET 608 H 0.14 0.57 -0.17 -0.55 8.47 8.46 3d8bB1 MET 608 HA 0.19 0.04 0.42 -0.75 4.52 4.42 3d8bB1 MET 608 HB2 0.08 0.11 0.13 -0.04 2.15 2.43 3d8bB1 MET 608 HB3 0.08 -0.04 -0.02 -0.04 2.03 2.01 3d8bB1 MET 608 HG2 0.17 0.24 -0.06 -0.04 2.63 2.94 3d8bB1 MET 608 HG3 0.08 -0.08 -0.01 -0.04 2.56 2.51 3d8bB1 MET 608 HE3 0.03 0.01 -0.03 -0.04 2.10 2.07 3d8bB1 THR 609 H 0.04 0.33 -0.40 -0.55 8.28 7.71 3d8bB1 THR 609 HA 0.02 0.05 0.38 -0.75 4.39 4.10 3d8bB1 THR 609 HB 0.01 0.04 0.14 -0.04 4.32 4.47 3d8bB1 THR 609 HG23 -0.00 -0.01 -0.05 -0.04 1.22 1.11 3d8bB1 GLN 610 H 0.01 0.54 -0.08 -0.55 8.47 8.38 3d8bB1 GLN 610 HA -0.03 0.03 0.56 -0.75 4.36 4.17 3d8bB1 GLN 610 HB2 -0.02 0.06 0.16 -0.04 2.15 2.30 3d8bB1 GLN 610 HB3 -0.03 -0.01 0.03 -0.04 2.02 1.96 3d8bB1 GLN 610 HG2 -0.02 0.16 0.08 -0.04 2.40 2.59 3d8bB1 GLN 610 HG3 -0.02 -0.02 0.01 -0.04 2.39 2.31 3d8bB1 GLN 610 HE21 -0.02 0.03 -0.09 -0.04 6.97 6.85 3d8bB1 GLN 610 HE22 -0.01 -0.03 -0.15 -0.04 7.69 7.45 3d8bB1 LEU 611 H 0.03 0.70 -0.17 -0.55 8.37 8.38 3d8bB1 LEU 611 HA -0.10 0.01 0.40 -0.75 4.35 3.91 3d8bB1 LEU 611 HB2 0.10 0.07 0.08 -0.04 1.64 1.85 3d8bB1 LEU 611 HB3 0.05 0.18 0.14 -0.04 1.64 1.96 3d8bB1 LEU 611 HG -0.10 -0.07 -0.21 -0.04 1.64 1.22 3d8bB1 LEU 611 HD13 -0.69 -0.00 -0.13 -0.04 0.93 0.06 3d8bB1 LEU 611 HD23 -0.22 -0.00 -0.06 -0.04 0.89 0.57 3d8bB1 CYS 612 H 0.00 0.53 -0.22 -0.55 8.50 8.27 3d8bB1 CYS 612 HA -0.21 -0.03 0.34 -0.75 4.58 3.92 3d8bB1 CYS 612 HB2 0.02 0.14 0.13 -0.04 2.97 3.22 3d8bB1 CYS 612 HB3 0.03 -0.02 -0.06 -0.04 2.97 2.89 3d8bB1 ARG 613 H -0.06 0.52 -0.19 -0.55 8.46 8.17 3d8bB1 ARG 613 HA -0.06 0.03 0.45 -0.75 4.34 4.00 3d8bB1 ARG 613 HB2 -0.04 0.07 0.11 -0.04 1.90 2.00 3d8bB1 ARG 613 HB3 -0.05 0.05 0.17 -0.04 1.80 1.93 3d8bB1 ARG 613 HG2 -0.05 -0.02 -0.17 -0.04 1.67 1.40 3d8bB1 ARG 613 HG3 -0.04 -0.01 0.01 -0.04 1.67 1.60 3d8bB1 ARG 613 HD2 -0.03 -0.01 -0.03 -0.04 3.22 3.12 3d8bB1 ARG 613 HD3 -0.03 -0.00 -0.02 -0.04 3.22 3.12 3d8bB1 GLU 614 H -0.10 0.69 -0.04 -0.55 8.60 8.60 3d8bB1 GLU 614 HA -0.09 0.02 0.46 -0.75 4.29 3.93 3d8bB1 GLU 614 HB2 -0.12 0.15 0.21 -0.04 2.09 2.29 3d8bB1 GLU 614 HB3 -0.11 -0.06 0.02 -0.04 1.99 1.80 3d8bB1 GLU 614 HG2 -0.06 -0.02 0.04 -0.04 2.34 2.26 3d8bB1 GLU 614 HG3 -0.06 -0.01 -0.00 -0.04 2.34 2.23 3d8bB1 ALA 615 H -0.34 0.67 -0.16 -0.55 8.40 8.02 3d8bB1 ALA 615 HA -0.33 0.07 0.37 -0.75 4.34 3.70 3d8bB1 ALA 615 HB3 -1.09 -0.00 -0.02 -0.04 1.41 0.26 3d8bB1 SER 616 H -0.18 0.53 -0.28 -0.55 8.46 7.98 3d8bB1 SER 616 HA -0.08 0.00 0.40 -0.75 4.49 4.06 3d8bB1 SER 616 HB2 -0.07 0.00 0.16 -0.04 3.95 4.00 3d8bB1 SER 616 HB3 -0.04 0.00 0.07 -0.04 3.93 3.92 3d8bB1 LEU 617 H -0.09 0.43 -0.32 -0.55 8.37 7.85 3d8bB1 LEU 617 HA -0.04 0.09 0.74 -0.75 4.35 4.39 3d8bB1 LEU 617 HB2 -0.06 0.11 0.06 -0.04 1.64 1.71 3d8bB1 LEU 617 HB3 -0.04 -0.07 0.12 -0.04 1.64 1.61 3d8bB1 LEU 617 HG -0.05 0.24 0.02 -0.04 1.64 1.80 3d8bB1 LEU 617 HD13 -0.04 -0.02 -0.04 -0.04 0.93 0.79 3d8bB1 LEU 617 HD23 -0.03 -0.01 -0.06 -0.04 0.89 0.75 3d8bB1 GLY 618 H -0.09 0.35 -0.30 -0.55 8.43 7.84 3d8bB1 GLY 618 HA2 -0.05 0.02 0.35 -0.51 4.01 3.83 3d8bB1 GLY 618 HA3 -0.06 0.02 0.31 -0.51 4.01 3.76 3d8bB1 PRO 619 HA -0.01 0.02 0.44 -0.51 4.44 4.38 3d8bB1 PRO 619 HB2 -0.01 0.01 0.04 -0.04 2.28 2.28 3d8bB1 PRO 619 HB3 -0.00 0.07 -0.00 -0.04 2.02 2.05 3d8bB1 PRO 619 HG2 -0.01 0.10 -0.07 -0.04 2.03 2.02 3d8bB1 PRO 619 HG3 -0.00 -0.03 -0.09 -0.04 2.03 1.86 3d8bB1 PRO 619 HD2 -0.04 0.27 -0.20 -0.04 3.68 3.67 3d8bB1 PRO 619 HD3 -0.04 0.12 0.12 -0.04 3.65 3.80 3d8bB1 ILE 620 H -0.02 0.20 -0.20 -0.55 8.25 7.68 3d8bB1 ILE 620 HA -0.01 0.04 0.35 -0.75 4.18 3.80 3d8bB1 ILE 620 HB -0.02 0.07 0.11 -0.04 1.89 2.01 3d8bB1 ILE 620 HG12 -0.01 -0.01 0.02 -0.04 1.49 1.45 3d8bB1 ILE 620 HG13 -0.01 -0.03 0.03 -0.04 1.21 1.16 3d8bB1 ILE 620 HG23 -0.01 -0.00 -0.09 -0.04 0.93 0.79 3d8bB1 ILE 620 HD13 -0.01 0.00 0.03 -0.04 0.88 0.86 3d8bB1 ARG 621 H -0.02 0.52 -0.10 -0.55 8.46 8.31 3d8bB1 ARG 621 HA -0.01 0.03 0.50 -0.75 4.34 4.11 3d8bB1 ARG 621 HB2 -0.03 0.08 0.06 -0.04 1.90 1.97 3d8bB1 ARG 621 HB3 -0.02 -0.07 0.07 -0.04 1.80 1.74 3d8bB1 ARG 621 HG2 -0.02 -0.05 0.03 -0.04 1.67 1.59 3d8bB1 ARG 621 HG3 -0.02 -0.02 0.04 -0.04 1.67 1.63 3d8bB1 ARG 621 HD2 -0.04 0.05 -0.17 -0.04 3.22 3.02 3d8bB1 ARG 621 HD3 -0.03 -0.04 -0.05 -0.04 3.22 3.06 3d8bB1 SER 622 H -0.01 0.32 -0.58 -0.55 8.46 7.64 3d8bB1 SER 622 HA -0.01 0.11 0.85 -0.75 4.49 4.69 3d8bB1 SER 622 HB2 -0.00 -0.14 0.10 -0.04 3.95 3.86 3d8bB1 SER 622 HB3 -0.01 0.00 0.01 -0.04 3.93 3.89 3d8bB1 LEU 623 H -0.01 0.33 -0.09 -0.55 8.37 8.05 3d8bB1 LEU 623 HA -0.00 -0.03 0.60 -0.75 4.35 4.17 3d8bB1 LEU 623 HB2 -0.00 0.08 0.12 -0.04 1.64 1.79 3d8bB1 LEU 623 HB3 -0.00 0.07 0.00 -0.04 1.64 1.67 3d8bB1 LEU 623 HG -0.00 0.20 0.09 -0.04 1.64 1.88 3d8bB1 LEU 623 HD13 -0.00 -0.02 0.01 -0.04 0.93 0.88 3d8bB1 LEU 623 HD23 -0.00 -0.03 0.02 -0.04 0.89 0.84 3d8bB1 GLN 624 H -0.00 0.07 0.15 -0.55 8.47 8.15 3d8bB1 GLN 624 HA -0.00 0.19 0.94 -0.75 4.36 4.74 3d8bB1 GLN 624 HB2 -0.00 -0.03 0.06 -0.04 2.15 2.14 3d8bB1 GLN 624 HB3 -0.00 -0.03 0.08 -0.04 2.02 2.03 3d8bB1 GLN 624 HG2 0.00 0.02 -0.02 -0.04 2.40 2.36 3d8bB1 GLN 624 HG3 0.00 -0.06 0.01 -0.04 2.39 2.30 3d8bB1 GLN 624 HE21 -0.00 0.02 -0.01 -0.04 6.97 6.94 3d8bB1 GLN 624 HE22 -0.00 -0.08 0.05 -0.04 7.69 7.62 3d8bB1 THR 625 H -0.00 0.08 0.05 -0.55 8.28 7.86 3d8bB1 THR 625 HA -0.00 0.06 0.21 -0.75 4.39 3.90 3d8bB1 THR 625 HB -0.00 0.01 0.09 -0.04 4.32 4.38 3d8bB1 THR 625 HG23 -0.00 -0.02 0.02 -0.04 1.22 1.19 3d8bB1 ALA 626 H -0.00 0.34 -0.79 -0.55 8.40 7.41 3d8bB1 ALA 626 HA -0.00 0.07 0.64 -0.75 4.34 4.29 3d8bB1 ALA 626 HB3 -0.00 0.06 0.24 -0.04 1.41 1.68 3d8bB1 ALA 629 HA -0.00 0.02 0.37 -0.75 4.34 3.98 3d8bB1 ALA 629 HB3 -0.00 0.00 0.11 -0.04 1.41 1.48 3d8bB1 THR 630 H -0.00 0.07 -0.33 -0.55 8.28 7.48 3d8bB1 THR 630 HA -0.00 0.18 0.43 -0.75 4.39 4.24 3d8bB1 THR 630 HB -0.00 -0.02 0.08 -0.04 4.32 4.34 3d8bB1 THR 630 HG23 -0.00 0.01 -0.06 -0.04 1.22 1.13 3d8bB1 ILE 631 H -0.00 0.05 0.06 -0.55 8.25 7.80 3d8bB1 ILE 631 HA -0.00 -0.03 0.08 -0.75 4.18 3.47 3d8bB1 ILE 631 HB -0.00 -0.01 0.10 -0.04 1.89 1.94 3d8bB1 ILE 631 HG12 -0.00 0.11 -0.21 -0.04 1.49 1.35 3d8bB1 ILE 631 HG13 0.00 -0.06 -0.03 -0.04 1.21 1.08 3d8bB1 ILE 631 HG23 -0.00 0.01 -0.05 -0.04 0.93 0.85 3d8bB1 ILE 631 HD13 0.00 0.05 -0.15 -0.04 0.88 0.74 3d8bB1 THR 632 H -0.00 0.05 0.16 -0.55 8.28 7.94 3d8bB1 THR 632 HA -0.00 0.25 0.82 -0.75 4.39 4.70 3d8bB1 THR 632 HB -0.00 -0.00 0.13 -0.04 4.32 4.40 3d8bB1 THR 632 HG23 -0.00 0.05 -0.00 -0.04 1.22 1.23 3d8bB1 PRO 633 HA -0.00 0.10 0.30 -0.51 4.44 4.33 3d8bB1 PRO 633 HB2 -0.00 -0.00 0.11 -0.04 2.28 2.34 3d8bB1 PRO 633 HB3 -0.00 0.07 0.09 -0.04 2.02 2.14 3d8bB1 PRO 633 HG2 -0.00 0.05 0.10 -0.04 2.03 2.14 3d8bB1 PRO 633 HG3 -0.01 0.08 0.11 -0.04 2.03 2.17 3d8bB1 PRO 633 HD2 -0.00 0.08 0.20 -0.04 3.68 3.91 3d8bB1 PRO 633 HD3 -0.00 0.20 0.24 -0.04 3.65 4.04 3d8bB1 ASP 634 H -0.00 0.08 -0.15 -0.55 8.40 7.78 3d8bB1 ASP 634 HA -0.00 0.10 0.33 -0.75 4.63 4.30 3d8bB1 ASP 634 HB2 -0.00 -0.03 -0.00 -0.04 2.71 2.63 3d8bB1 ASP 634 HB3 0.00 0.03 0.06 -0.04 2.70 2.75 3d8bB1 GLN 635 H -0.00 0.44 -0.45 -0.55 8.47 7.92 3d8bB1 GLN 635 HA 0.00 0.12 0.65 -0.75 4.36 4.38 3d8bB1 GLN 635 HB2 0.00 0.10 0.05 -0.04 2.15 2.26 3d8bB1 GLN 635 HB3 0.00 -0.04 0.08 -0.04 2.02 2.02 3d8bB1 GLN 635 HG2 0.00 0.03 -0.08 -0.04 2.40 2.32 3d8bB1 GLN 635 HG3 -0.00 -0.08 -0.06 -0.04 2.39 2.20 3d8bB1 GLN 635 HE21 0.00 0.01 -0.03 -0.04 6.97 6.91 3d8bB1 GLN 635 HE22 0.00 0.02 -0.03 -0.04 7.69 7.64 3d8bB1 VAL 636 H 0.00 0.41 -0.14 -0.55 8.24 7.96 3d8bB1 VAL 636 HA 0.00 -0.04 0.35 -0.75 4.13 3.69 3d8bB1 VAL 636 HB -0.00 0.11 0.09 -0.04 2.12 2.28 3d8bB1 VAL 636 HG13 -0.00 0.06 -0.13 -0.04 0.97 0.86 3d8bB1 VAL 636 HG23 -0.00 -0.01 -0.07 -0.04 0.95 0.82 3d8bB1 ARG 637 H 0.00 0.02 0.14 -0.55 8.46 8.07 3d8bB1 ARG 637 HA 0.01 0.09 0.36 -0.75 4.34 4.05 3d8bB1 ARG 637 HB2 0.01 0.00 0.10 -0.04 1.90 1.97 3d8bB1 ARG 637 HB3 0.01 -0.03 0.13 -0.04 1.80 1.87 3d8bB1 ARG 637 HG2 0.01 -0.06 0.06 -0.04 1.67 1.64 3d8bB1 ARG 637 HG3 0.01 0.14 -0.23 -0.04 1.67 1.55 3d8bB1 ARG 637 HD2 0.02 -0.03 -0.02 -0.04 3.22 3.14 3d8bB1 ARG 637 HD3 0.01 -0.01 0.01 -0.04 3.22 3.19 3d8bB1 PRO 638 HA 0.02 0.20 0.49 -0.51 4.44 4.64 3d8bB1 PRO 638 HB2 0.03 -0.03 -0.19 -0.04 2.28 2.05 3d8bB1 PRO 638 HB3 0.02 -0.03 -0.28 -0.04 2.02 1.69 3d8bB1 PRO 638 HG2 0.02 -0.03 -0.02 -0.04 2.03 1.96 3d8bB1 PRO 638 HG3 0.02 0.07 -0.01 -0.04 2.03 2.06 3d8bB1 PRO 638 HD2 0.02 0.01 0.14 -0.04 3.68 3.82 3d8bB1 PRO 638 HD3 0.01 0.17 0.16 -0.04 3.65 3.96 3d8bB1 ILE 639 H 0.03 0.74 0.42 -0.55 8.25 8.89 3d8bB1 ILE 639 HA 0.03 0.07 0.58 -0.75 4.18 4.10 3d8bB1 ILE 639 HB 0.09 -0.08 0.17 -0.04 1.89 2.03 3d8bB1 ILE 639 HG12 -0.03 0.08 0.08 -0.04 1.49 1.59 3d8bB1 ILE 639 HG13 0.01 0.12 0.22 -0.04 1.21 1.52 3d8bB1 ILE 639 HG23 0.07 0.00 -0.13 -0.04 0.93 0.83 3d8bB1 ILE 639 HD13 0.00 -0.01 -0.02 -0.04 0.88 0.82 3d8bB1 ALA 640 H 0.08 0.18 0.23 -0.55 8.40 8.34 3d8bB1 ALA 640 HA 0.13 0.14 0.71 -0.75 4.34 4.57 3d8bB1 ALA 640 HB3 0.08 0.04 0.00 -0.04 1.41 1.49 3d8bB1 TYR 641 H 0.24 0.22 0.12 -0.55 8.29 8.31 3d8bB1 TYR 641 HA 0.16 0.10 0.39 -0.75 4.56 4.46 3d8bB1 TYR 641 HB2 0.04 -0.02 0.15 -0.04 3.06 3.18 3d8bB1 TYR 641 HB3 0.05 0.03 0.13 -0.04 2.98 3.16 3d8bB1 TYR 641 HD2 0.03 0.01 -0.00 -0.04 7.15 7.15 3d8bB1 TYR 641 HE2 0.04 0.05 -0.06 -0.04 6.85 6.84 3d8bB1 ILE 642 H 0.11 0.12 -0.20 -0.55 8.25 7.73 3d8bB1 ILE 642 HA -0.10 0.06 0.32 -0.75 4.18 3.71 3d8bB1 ILE 642 HB 0.03 -0.00 0.07 -0.04 1.89 1.95 3d8bB1 ILE 642 HG12 0.01 0.07 -0.03 -0.04 1.49 1.50 3d8bB1 ILE 642 HG13 -0.01 0.04 -0.13 -0.04 1.21 1.07 3d8bB1 ILE 642 HG23 0.03 0.02 -0.08 -0.04 0.93 0.86 3d8bB1 ILE 642 HD13 -0.02 -0.01 0.04 -0.04 0.88 0.85 3d8bB1 ASP 643 H 0.06 0.24 -0.33 -0.55 8.40 7.82 3d8bB1 ASP 643 HA -0.05 0.11 0.48 -0.75 4.63 4.41 3d8bB1 ASP 643 HB2 -0.02 0.08 0.20 -0.04 2.71 2.92 3d8bB1 ASP 643 HB3 -0.13 0.21 0.23 -0.04 2.70 2.97 3d8bB1 PHE 644 H 0.20 0.27 -0.16 -0.55 8.34 8.10 3d8bB1 PHE 644 HA -0.11 0.09 0.56 -0.75 4.62 4.40 3d8bB1 PHE 644 HB2 0.01 0.05 0.16 -0.04 3.15 3.33 3d8bB1 PHE 644 HB3 0.01 -0.00 -0.02 -0.04 3.06 3.01 3d8bB1 PHE 644 HD2 -0.11 0.02 -0.09 -0.04 7.28 7.05 3d8bB1 PHE 644 HE2 -0.04 0.00 -0.14 -0.04 7.38 7.16 3d8bB1 PHE 644 HZ -0.02 0.05 -0.06 -0.04 7.32 7.25 3d8bB1 GLU 645 H -0.08 0.43 -0.03 -0.55 8.60 8.37 3d8bB1 GLU 645 HA 0.20 0.04 0.38 -0.75 4.29 4.16 3d8bB1 GLU 645 HB2 -0.13 0.04 0.11 -0.04 2.09 2.08 3d8bB1 GLU 645 HB3 -0.06 0.02 -0.01 -0.04 1.99 1.89 3d8bB1 GLU 645 HG2 -0.91 0.06 -0.04 -0.04 2.34 1.41 3d8bB1 GLU 645 HG3 -0.37 -0.03 -0.04 -0.04 2.34 1.86 3d8bB1 ASN 646 H -0.02 0.51 -0.18 -0.55 8.53 8.30 3d8bB1 ASN 646 HA 0.02 0.04 0.57 -0.75 4.76 4.63 3d8bB1 ASN 646 HB2 -0.04 0.09 0.15 -0.04 2.88 3.04 3d8bB1 ASN 646 HB3 -0.02 0.01 -0.03 -0.04 2.79 2.70 3d8bB1 ASN 646 HD21 -0.01 -0.05 -0.04 -0.04 7.03 6.89 3d8bB1 ASN 646 HD22 -0.02 0.01 -0.06 -0.04 7.74 7.63 3d8bB1 ALA 647 H -0.07 0.50 -0.16 -0.55 8.40 8.12 3d8bB1 ALA 647 HA -0.07 0.02 0.45 -0.75 4.34 3.98 3d8bB1 ALA 647 HB3 -0.25 0.02 0.11 -0.04 1.41 1.25 3d8bB1 PHE 648 H 0.09 0.66 -0.16 -0.55 8.34 8.38 3d8bB1 PHE 648 HA 0.17 -0.04 0.51 -0.75 4.62 4.50 3d8bB1 PHE 648 HB2 0.03 0.16 0.16 -0.04 3.15 3.47 3d8bB1 PHE 648 HB3 0.08 -0.02 -0.00 -0.04 3.06 3.08 3d8bB1 PHE 648 HD2 0.14 -0.02 -0.07 -0.04 7.28 7.28 3d8bB1 PHE 648 HE2 -0.34 -0.06 -0.14 -0.04 7.38 6.80 3d8bB1 PHE 648 HZ -0.14 0.18 -0.04 -0.04 7.32 7.29 3d8bB1 ARG 649 H 0.13 0.36 -0.36 -0.55 8.46 8.03 3d8bB1 ARG 649 HA 0.10 0.02 0.40 -0.75 4.34 4.12 3d8bB1 ARG 649 HB2 0.05 0.21 0.15 -0.04 1.90 2.27 3d8bB1 ARG 649 HB3 0.04 -0.05 0.07 -0.04 1.80 1.83 3d8bB1 ARG 649 HG2 0.06 -0.05 0.03 -0.04 1.67 1.67 3d8bB1 ARG 649 HG3 0.08 0.13 0.08 -0.04 1.67 1.92 3d8bB1 ARG 649 HD2 0.03 -0.01 0.02 -0.04 3.22 3.22 3d8bB1 ARG 649 HD3 0.03 -0.06 0.01 -0.04 3.22 3.15 3d8bB1 THR 650 H 0.04 0.28 -0.39 -0.55 8.28 7.67 3d8bB1 THR 650 HA 0.01 0.11 0.74 -0.75 4.39 4.50 3d8bB1 THR 650 HB -0.02 0.09 0.13 -0.04 4.32 4.48 3d8bB1 THR 650 HG23 -0.02 -0.03 -0.10 -0.04 1.22 1.04 3d8bB1 VAL 651 H 0.05 0.45 0.05 -0.55 8.24 8.24 3d8bB1 VAL 651 HA -0.04 0.05 0.49 -0.75 4.13 3.87 3d8bB1 VAL 651 HB 0.13 0.04 0.12 -0.04 2.12 2.37 3d8bB1 VAL 651 HG13 -0.18 -0.00 -0.11 -0.04 0.97 0.64 3d8bB1 VAL 651 HG23 -0.02 0.01 -0.11 -0.04 0.95 0.80 3d8bB1 ARG 652 H 0.18 0.57 0.11 -0.55 8.46 8.77 3d8bB1 ARG 652 HA -0.07 -0.04 0.29 -0.75 4.34 3.76 3d8bB1 ARG 652 HB2 0.38 0.04 0.18 -0.04 1.90 2.46 3d8bB1 ARG 652 HB3 0.14 0.05 0.05 -0.04 1.80 2.01 3d8bB1 ARG 652 HG2 0.11 -0.01 -0.03 -0.04 1.67 1.69 3d8bB1 ARG 652 HG3 0.31 -0.01 0.06 -0.04 1.67 2.00 3d8bB1 ARG 652 HD2 0.10 -0.01 -0.04 -0.04 3.22 3.23 3d8bB1 ARG 652 HD3 0.11 -0.03 -0.00 -0.04 3.22 3.25 3d8bB1 PRO 653 HA 0.01 0.04 0.49 -0.51 4.44 4.47 3d8bB1 PRO 653 HB2 -0.00 0.03 -0.08 -0.04 2.28 2.19 3d8bB1 PRO 653 HB3 0.01 -0.06 0.09 -0.04 2.02 2.02 3d8bB1 PRO 653 HG2 0.02 0.14 0.03 -0.04 2.03 2.17 3d8bB1 PRO 653 HG3 0.03 -0.04 0.03 -0.04 2.03 2.01 3d8bB1 PRO 653 HD2 0.02 0.12 -1.00 -0.04 3.68 2.79 3d8bB1 PRO 653 HD3 0.06 0.09 -0.14 -0.04 3.65 3.62 3d8bB1 SER 654 H -0.06 0.65 -0.34 -0.55 8.46 8.16 3d8bB1 SER 654 HA -0.03 0.13 0.88 -0.75 4.49 4.71 3d8bB1 SER 654 HB2 -0.04 -0.12 0.15 -0.04 3.95 3.91 3d8bB1 SER 654 HB3 -0.04 0.01 0.02 -0.04 3.93 3.89 3d8bB1 VAL 655 H -0.10 0.54 -0.18 -0.55 8.24 7.95 3d8bB1 VAL 655 HA -0.14 -0.03 0.85 -0.75 4.13 4.06 3d8bB1 VAL 655 HB -0.16 0.16 0.18 -0.04 2.12 2.26 3d8bB1 VAL 655 HG13 -0.13 -0.02 -0.18 -0.04 0.97 0.59 3d8bB1 VAL 655 HG23 -0.80 0.02 -0.11 -0.04 0.95 0.02 3d8bB1 SER 656 H -0.03 0.06 0.20 -0.55 8.46 8.14 3d8bB1 SER 656 HA 0.00 0.16 0.43 -0.75 4.49 4.33 3d8bB1 SER 656 HB2 0.03 -0.12 0.05 -0.04 3.95 3.87 3d8bB1 SER 656 HB3 0.02 -0.01 0.09 -0.04 3.93 3.99 3d8bB1 PRO 657 HA 0.05 0.25 0.48 -0.51 4.44 4.71 3d8bB1 PRO 657 HB2 0.03 -0.05 0.13 -0.04 2.28 2.35 3d8bB1 PRO 657 HB3 0.04 0.07 0.13 -0.04 2.02 2.22 3d8bB1 PRO 657 HG2 0.02 -0.04 0.10 -0.04 2.03 2.07 3d8bB1 PRO 657 HG3 0.02 0.08 0.09 -0.04 2.03 2.18 3d8bB1 PRO 657 HD2 0.01 0.06 0.26 -0.04 3.68 3.98 3d8bB1 PRO 657 HD3 0.02 0.54 0.21 -0.04 3.65 4.38 3d8bB1 LYS 658 H 0.06 0.08 -0.12 -0.55 8.42 7.89 3d8bB1 LYS 658 HA 0.06 0.14 0.59 -0.75 4.32 4.35 3d8bB1 LYS 658 HB2 0.04 -0.03 0.06 -0.04 1.87 1.89 3d8bB1 LYS 658 HB3 0.03 0.21 -0.46 -0.04 1.79 1.53 3d8bB1 LYS 658 HG2 0.03 0.06 -0.02 -0.04 1.46 1.48 3d8bB1 LYS 658 HG3 0.03 -0.78 0.26 -0.04 1.46 0.92 3d8bB1 LYS 658 HD2 0.01 0.02 0.03 -0.04 1.69 1.71 3d8bB1 LYS 658 HD3 0.01 -0.06 0.03 -0.04 1.68 1.62 3d8bB1 LYS 658 HE2 0.02 0.04 -0.03 -0.04 2.99 2.99 3d8bB1 LYS 658 HE3 0.01 0.00 0.00 -0.04 2.99 2.97 3d8bB1 ASP 659 H 0.04 0.18 0.13 -0.55 8.40 8.20 3d8bB1 ASP 659 HA 0.03 0.00 0.16 -0.75 4.63 4.06 3d8bB1 ASP 659 HB2 -0.02 0.09 0.20 -0.04 2.71 2.93 3d8bB1 ASP 659 HB3 -0.09 0.06 0.27 -0.04 2.70 2.90 3d8bB1 LEU 660 H 0.11 0.83 0.70 -0.55 8.37 9.47 3d8bB1 LEU 660 HA 0.40 0.05 0.63 -0.75 4.35 4.68 3d8bB1 LEU 660 HB2 0.13 0.06 0.20 -0.04 1.64 1.99 3d8bB1 LEU 660 HB3 0.20 -0.02 0.11 -0.04 1.64 1.88 3d8bB1 LEU 660 HG 0.22 -0.06 0.11 -0.04 1.64 1.87 3d8bB1 LEU 660 HD13 0.23 0.09 -0.04 -0.04 0.93 1.17 3d8bB1 LEU 660 HD23 0.11 0.03 0.07 -0.04 0.89 1.06 3d8bB1 GLU 661 H 0.04 0.09 -0.21 -0.55 8.60 7.98 3d8bB1 GLU 661 HA 0.05 0.12 0.44 -0.75 4.29 4.14 3d8bB1 GLU 661 HB2 0.01 -0.04 0.10 -0.04 2.09 2.12 3d8bB1 GLU 661 HB3 -0.00 0.06 -0.06 -0.04 1.99 1.94 3d8bB1 GLU 661 HG2 0.02 0.03 0.00 -0.04 2.34 2.35 3d8bB1 GLU 661 HG3 0.03 0.02 0.03 -0.04 2.34 2.38 3d8bB1 LEU 662 H -0.08 0.13 -0.15 -0.55 8.37 7.72 3d8bB1 LEU 662 HA -0.04 0.07 0.35 -0.75 4.35 3.98 3d8bB1 LEU 662 HB2 -0.14 -0.00 0.12 -0.04 1.64 1.57 3d8bB1 LEU 662 HB3 -0.41 0.12 0.13 -0.04 1.64 1.45 3d8bB1 LEU 662 HG -0.08 0.00 0.02 -0.04 1.64 1.54 3d8bB1 LEU 662 HD13 -0.14 0.00 0.02 -0.04 0.93 0.77 3d8bB1 LEU 662 HD23 -0.39 -0.01 -0.30 -0.04 0.89 0.15 3d8bB1 TYR 663 H -0.19 0.21 -0.28 -0.55 8.29 7.47 3d8bB1 TYR 663 HA 0.03 0.03 0.38 -0.75 4.56 4.25 3d8bB1 TYR 663 HB2 -0.09 0.08 0.11 -0.04 3.06 3.12 3d8bB1 TYR 663 HB3 -0.56 0.00 -0.04 -0.04 2.98 2.35 3d8bB1 TYR 663 HD2 0.14 -0.02 -0.01 -0.04 7.15 7.21 3d8bB1 TYR 663 HE2 0.06 -0.01 -0.13 -0.04 6.85 6.73 3d8bB1 GLU 664 H 0.08 0.55 -0.06 -0.55 8.60 8.63 3d8bB1 GLU 664 HA 0.00 0.02 0.46 -0.75 4.29 4.02 3d8bB1 GLU 664 HB2 0.08 0.08 0.20 -0.04 2.09 2.41 3d8bB1 GLU 664 HB3 0.07 -0.00 -0.04 -0.04 1.99 1.98 3d8bB1 GLU 664 HG2 0.17 -0.01 0.04 -0.04 2.34 2.50 3d8bB1 GLU 664 HG3 0.23 -0.05 0.07 -0.04 2.34 2.55 3d8bB1 ASN 665 H 0.05 0.62 -0.08 -0.55 8.53 8.58 3d8bB1 ASN 665 HA 0.01 0.03 0.42 -0.75 4.76 4.47 3d8bB1 ASN 665 HB2 0.07 0.09 0.13 -0.04 2.88 3.13 3d8bB1 ASN 665 HB3 0.03 -0.01 -0.05 -0.04 2.79 2.73 3d8bB1 ASN 665 HD21 0.01 -0.06 -0.10 -0.04 7.03 6.84 3d8bB1 ASN 665 HD22 0.02 -0.02 -0.08 -0.04 7.74 7.62 3d8bB1 TRP 666 H 0.23 0.47 -0.15 -0.55 7.97 7.98 3d8bB1 TRP 666 HA -0.01 0.04 0.34 -0.75 4.62 4.23 3d8bB1 TRP 666 HB2 -0.06 0.08 0.09 -0.04 3.23 3.31 3d8bB1 TRP 666 HB3 -0.16 0.03 -0.00 -0.04 3.23 3.06 3d8bB1 TRP 666 HD1 0.04 -0.04 -0.11 -0.04 7.22 7.07 3d8bB1 TRP 666 HE1 -0.05 0.13 -0.12 -0.04 10.20 10.12 3d8bB1 TRP 666 HE3 -0.94 -0.00 -0.38 -0.04 7.59 6.23 3d8bB1 TRP 666 HZ2 -0.31 0.18 -0.05 -0.04 7.44 7.21 3d8bB1 TRP 666 HZ3 -0.33 0.00 -0.25 -0.04 7.13 6.51 3d8bB1 TRP 666 HH2 -0.17 0.06 -0.14 -0.04 7.19 6.91 3d8bB1 ASN 667 H 0.28 0.54 -0.17 -0.55 8.53 8.64 3d8bB1 ASN 667 HA 0.51 -0.02 0.38 -0.75 4.76 4.88 3d8bB1 ASN 667 HB2 0.29 0.00 0.10 -0.04 2.88 3.23 3d8bB1 ASN 667 HB3 0.16 0.08 0.15 -0.04 2.79 3.14 3d8bB1 ASN 667 HD21 0.17 0.05 -0.05 -0.04 7.03 7.15 3d8bB1 ASN 667 HD22 0.21 -0.01 -0.04 -0.04 7.74 7.85 3d8bB1 LYS 668 H 0.04 0.57 -0.12 -0.55 8.42 8.36 3d8bB1 LYS 668 HA -0.02 0.02 0.42 -0.75 4.32 3.99 3d8bB1 LYS 668 HB2 -0.04 0.10 0.16 -0.04 1.87 2.04 3d8bB1 LYS 668 HB3 -0.06 -0.04 0.01 -0.04 1.79 1.66 3d8bB1 LYS 668 HG2 -0.00 -0.02 0.04 -0.04 1.46 1.43 3d8bB1 LYS 668 HG3 0.03 0.07 0.07 -0.04 1.46 1.58 3d8bB1 LYS 668 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 3d8bB1 LYS 668 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.61 3d8bB1 LYS 668 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.90 3d8bB1 LYS 668 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 3d8bB1 THR 669 H -0.23 0.25 -0.38 -0.55 8.28 7.38 3d8bB1 THR 669 HA -0.42 0.04 0.48 -0.75 4.39 3.74 3d8bB1 THR 669 HB -1.06 0.02 0.15 -0.04 4.32 3.38 3d8bB1 THR 669 HG23 -1.21 -0.02 -0.04 -0.04 1.22 -0.09 3d8bB1 PHE 670 H -0.44 0.58 0.13 -0.55 8.34 8.06 3d8bB1 PHE 670 HA -0.28 0.21 0.82 -0.75 4.62 4.62 3d8bB1 PHE 670 HB2 -1.87 -0.03 -0.03 -0.04 3.15 1.17 3d8bB1 PHE 670 HB3 -0.70 0.01 0.04 -0.04 3.06 2.36 3d8bB1 PHE 670 HD2 -1.42 0.03 -0.05 -0.04 7.28 5.80 3d8bB1 PHE 670 HE2 -0.28 -0.04 -0.06 -0.04 7.38 6.96 3d8bB1 PHE 670 HZ -0.16 -0.06 -0.05 -0.04 7.32 7.00 3d8bB1 GLY 671 H 0.02 0.41 0.12 -0.55 8.43 8.44 3d8bB1 GLY 671 HA2 0.36 0.10 0.47 -0.51 4.01 4.44 3d8bB1 GLY 671 HA3 0.38 -0.14 0.37 -0.51 4.01 4.11 3d8bB1 CYS 672 H 0.29 0.33 0.29 -0.55 8.50 8.86 3d8bB1 CYS 672 HA 0.18 0.20 0.43 -0.75 4.58 4.63 3d8bB1 CYS 672 HB2 0.37 -0.11 0.14 -0.04 2.97 3.33 3d8bB1 CYS 672 HB3 0.42 -0.01 0.08 -0.04 2.97 3.42