============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 42 0.900 -1.765 -14.310 1.239 -99.200 -91.000 PHE 46 1.000 -8.161 -6.906 0.289 -99.200 -91.000 HIS 59 0.900 -3.190 4.842 -6.973 -99.200 -91.000 PHE 77 1.000 -3.940 0.650 -15.076 -99.200 -91.000 PHE 96 1.000 -2.768 -10.888 -2.568 -99.200 -91.000 HIS 105 0.900 -1.433 -13.411 -13.308 -99.200 -91.000 PHE 149 1.000 -10.260 11.884 -4.363 -99.200 -91.000 HIS 161 0.900 -12.868 -9.438 5.968 -99.200 -91.000 HIS 164 0.900 -16.168 3.331 2.677 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bprA8 SER 381 H -0.00 -0.03 0.08 -0.55 8.46 7.96 2bprA8 SER 381 HA -0.00 -0.11 0.20 -0.75 4.49 3.83 2bprA8 SER 381 HB2 -0.00 0.04 0.09 -0.04 3.95 4.04 2bprA8 SER 381 HB3 -0.00 -0.01 0.08 -0.04 3.93 3.96 2bprA8 ILE 382 H -0.00 0.06 0.12 -0.55 8.25 7.87 2bprA8 ILE 382 HA -0.00 0.24 0.73 -0.75 4.18 4.39 2bprA8 ILE 382 HB -0.00 0.02 0.06 -0.04 1.89 1.92 2bprA8 ILE 382 HG12 -0.00 -0.00 0.01 -0.04 1.49 1.46 2bprA8 ILE 382 HG13 -0.00 -0.02 -0.00 -0.04 1.21 1.15 2bprA8 ILE 382 HG23 -0.00 -0.01 -0.02 -0.04 0.93 0.86 2bprA8 ILE 382 HD13 -0.00 0.02 0.05 -0.04 0.88 0.91 2bprA8 GLU 383 H -0.00 -0.09 -0.11 -0.55 8.60 7.86 2bprA8 GLU 383 HA -0.00 0.06 0.49 -0.75 4.29 4.09 2bprA8 GLU 383 HB2 -0.00 0.04 -0.03 -0.04 2.09 2.06 2bprA8 GLU 383 HB3 -0.00 -0.01 0.06 -0.04 1.99 2.00 2bprA8 GLU 383 HG2 -0.00 -0.11 0.04 -0.04 2.34 2.23 2bprA8 GLU 383 HG3 -0.00 0.03 -0.12 -0.04 2.34 2.21 2bprA8 GLY 384 H -0.00 0.11 0.16 -0.55 8.43 8.14 2bprA8 GLY 384 HA2 -0.00 0.17 0.51 -0.51 4.01 4.18 2bprA8 GLY 384 HA3 -0.00 0.01 0.33 -0.51 4.01 3.84 2bprA8 ARG 385 H -0.00 0.32 0.10 -0.55 8.46 8.32 2bprA8 ARG 385 HA -0.00 0.03 0.62 -0.75 4.34 4.22 2bprA8 ARG 385 HB2 -0.00 0.00 0.06 -0.04 1.90 1.92 2bprA8 ARG 385 HB3 -0.00 0.03 0.19 -0.04 1.80 1.97 2bprA8 ARG 385 HG2 -0.00 0.09 -0.11 -0.04 1.67 1.60 2bprA8 ARG 385 HG3 -0.00 -0.04 0.05 -0.04 1.67 1.65 2bprA8 ARG 385 HD2 -0.00 0.01 0.04 -0.04 3.22 3.23 2bprA8 ARG 385 HD3 -0.00 -0.05 0.02 -0.04 3.22 3.15 2bprA8 VAL 386 H -0.00 0.37 0.16 -0.55 8.24 8.21 2bprA8 VAL 386 HA -0.01 0.18 0.46 -0.75 4.13 4.02 2bprA8 VAL 386 HB -0.01 -0.09 0.07 -0.04 2.12 2.04 2bprA8 VAL 386 HG13 -0.01 -0.02 -0.04 -0.04 0.97 0.86 2bprA8 VAL 386 HG23 -0.01 0.06 -0.03 -0.04 0.95 0.93 2bprA8 LYS 387 H -0.00 0.02 -0.04 -0.55 8.42 7.84 2bprA8 LYS 387 HA -0.00 0.16 0.82 -0.75 4.32 4.55 2bprA8 LYS 387 HB2 -0.00 0.03 0.05 -0.04 1.87 1.91 2bprA8 LYS 387 HB3 -0.00 -0.04 0.07 -0.04 1.79 1.77 2bprA8 LYS 387 HG2 -0.00 -0.08 0.13 -0.04 1.46 1.47 2bprA8 LYS 387 HG3 -0.00 0.05 -0.01 -0.04 1.46 1.46 2bprA8 LYS 387 HD2 -0.00 0.05 -0.01 -0.04 1.69 1.69 2bprA8 LYS 387 HD3 -0.00 -0.05 0.04 -0.04 1.68 1.63 2bprA8 LYS 387 HE2 -0.00 -0.02 0.03 -0.04 2.99 2.95 2bprA8 LYS 387 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.97 2bprA8 ASP 388 H -0.00 0.20 0.06 -0.55 8.40 8.11 2bprA8 ASP 388 HA -0.00 0.12 0.46 -0.75 4.63 4.45 2bprA8 ASP 388 HB2 -0.00 0.14 -0.48 -0.04 2.71 2.32 2bprA8 ASP 388 HB3 -0.00 0.06 -0.04 -0.04 2.70 2.67 2bprA8 VAL 389 H -0.00 0.12 -0.11 -0.55 8.24 7.70 2bprA8 VAL 389 HA 0.00 0.18 0.73 -0.75 4.13 4.29 2bprA8 VAL 389 HB 0.00 -0.01 0.15 -0.04 2.12 2.22 2bprA8 VAL 389 HG13 0.00 -0.01 -0.05 -0.04 0.97 0.86 2bprA8 VAL 389 HG23 -0.00 -0.01 -0.20 -0.04 0.95 0.70 2bprA8 LEU 390 H 0.00 0.37 -0.36 -0.55 8.37 7.84 2bprA8 LEU 390 HA 0.00 0.01 0.40 -0.75 4.35 4.01 2bprA8 LEU 390 HB2 0.00 0.01 0.06 -0.04 1.64 1.67 2bprA8 LEU 390 HB3 0.00 0.03 -0.14 -0.04 1.64 1.49 2bprA8 LEU 390 HG 0.00 0.04 0.03 -0.04 1.64 1.67 2bprA8 LEU 390 HD13 0.00 0.00 -0.04 -0.04 0.93 0.85 2bprA8 LEU 390 HD23 -0.00 0.00 -0.14 -0.04 0.89 0.71 2bprA8 LEU 391 H 0.00 0.15 -0.28 -0.55 8.37 7.70 2bprA8 LEU 391 HA 0.00 -0.00 0.36 -0.75 4.35 3.95 2bprA8 LEU 391 HB2 0.00 0.06 0.25 -0.04 1.64 1.92 2bprA8 LEU 391 HB3 0.00 0.07 0.29 -0.04 1.64 1.96 2bprA8 LEU 391 HG 0.00 -0.05 -0.12 -0.04 1.64 1.43 2bprA8 LEU 391 HD13 0.00 -0.00 0.01 -0.04 0.93 0.90 2bprA8 LEU 391 HD23 0.00 0.01 0.02 -0.04 0.89 0.88 2bprA8 LEU 392 H 0.00 0.27 0.12 -0.55 8.37 8.23 2bprA8 LEU 392 HA 0.01 0.01 0.79 -0.75 4.35 4.40 2bprA8 LEU 392 HB2 0.01 0.07 -0.08 -0.04 1.64 1.60 2bprA8 LEU 392 HB3 0.00 0.05 -0.29 -0.04 1.64 1.36 2bprA8 LEU 392 HG 0.00 0.03 0.08 -0.04 1.64 1.71 2bprA8 LEU 392 HD13 0.00 0.03 -0.08 -0.04 0.93 0.85 2bprA8 LEU 392 HD23 0.00 -0.02 -0.14 -0.04 0.89 0.70 2bprA8 ASP 393 H 0.01 0.24 0.14 -0.55 8.40 8.24 2bprA8 ASP 393 HA 0.01 0.16 0.47 -0.75 4.63 4.52 2bprA8 ASP 393 HB2 0.01 -0.03 -0.08 -0.04 2.71 2.57 2bprA8 ASP 393 HB3 0.01 0.10 0.17 -0.04 2.70 2.94 2bprA8 VAL 394 H 0.01 -0.10 0.19 -0.55 8.24 7.79 2bprA8 VAL 394 HA 0.01 0.15 0.95 -0.75 4.13 4.49 2bprA8 VAL 394 HB 0.01 -0.02 -0.03 -0.04 2.12 2.03 2bprA8 VAL 394 HG13 0.01 -0.01 -0.34 -0.04 0.97 0.58 2bprA8 VAL 394 HG23 0.01 0.08 0.06 -0.04 0.95 1.05 2bprA8 THR 395 H 0.01 0.51 0.24 -0.55 8.28 8.49 2bprA8 THR 395 HA 0.02 0.10 0.27 -0.75 4.39 4.02 2bprA8 THR 395 HB 0.01 -0.04 -0.05 -0.04 4.32 4.20 2bprA8 THR 395 HG23 0.03 0.06 -0.03 -0.04 1.22 1.24 2bprA8 PRO 396 HA 0.00 0.19 0.00 -0.51 4.44 4.13 2bprA8 PRO 396 HB2 0.00 -0.07 0.05 -0.04 2.28 2.23 2bprA8 PRO 396 HB3 0.01 0.07 -0.01 -0.04 2.02 2.05 2bprA8 PRO 396 HG2 0.00 0.02 -0.00 -0.04 2.03 2.01 2bprA8 PRO 396 HG3 0.01 0.12 0.00 -0.04 2.03 2.12 2bprA8 PRO 396 HD2 0.01 0.05 0.09 -0.04 3.68 3.80 2bprA8 PRO 396 HD3 0.01 0.16 0.12 -0.04 3.65 3.91 2bprA8 LEU 397 H -0.00 0.01 -0.23 -0.55 8.37 7.60 2bprA8 LEU 397 HA -0.00 0.08 0.53 -0.75 4.35 4.20 2bprA8 LEU 397 HB2 -0.00 -0.06 -0.40 -0.04 1.64 1.14 2bprA8 LEU 397 HB3 -0.01 0.15 -0.02 -0.04 1.64 1.72 2bprA8 LEU 397 HG -0.01 -0.02 0.07 -0.04 1.64 1.64 2bprA8 LEU 397 HD13 -0.01 -0.03 -0.17 -0.04 0.93 0.68 2bprA8 LEU 397 HD23 -0.01 0.05 -0.18 -0.04 0.89 0.71 2bprA8 SER 398 H -0.01 0.06 0.03 -0.55 8.46 7.99 2bprA8 SER 398 HA -0.02 -0.27 0.51 -0.75 4.49 3.96 2bprA8 SER 398 HB2 -0.02 0.17 0.12 -0.04 3.95 4.19 2bprA8 SER 398 HB3 -0.03 0.14 0.15 -0.04 3.93 4.15 2bprA8 LEU 399 H -0.04 0.28 0.28 -0.55 8.37 8.33 2bprA8 LEU 399 HA -0.04 0.23 0.80 -0.75 4.35 4.58 2bprA8 LEU 399 HB2 -0.08 -0.03 0.12 -0.04 1.64 1.61 2bprA8 LEU 399 HB3 -0.10 -0.05 0.12 -0.04 1.64 1.57 2bprA8 LEU 399 HG -0.03 0.10 -0.07 -0.04 1.64 1.60 2bprA8 LEU 399 HD13 -0.01 -0.04 -0.21 -0.04 0.93 0.63 2bprA8 LEU 399 HD23 -0.03 0.01 -0.10 -0.04 0.89 0.73 2bprA8 GLY 400 H -0.07 0.14 0.07 -0.55 8.43 8.03 2bprA8 GLY 400 HA2 -0.09 -0.03 0.51 -0.51 4.01 3.88 2bprA8 GLY 400 HA3 -0.07 0.10 0.29 -0.51 4.01 3.82 2bprA8 ILE 401 H -0.12 0.29 0.16 -0.55 8.25 8.03 2bprA8 ILE 401 HA -0.10 -0.05 0.51 -0.75 4.18 3.79 2bprA8 ILE 401 HB -0.21 0.03 0.03 -0.04 1.89 1.69 2bprA8 ILE 401 HG12 -0.18 -0.06 0.05 -0.04 1.49 1.25 2bprA8 ILE 401 HG13 -0.33 0.06 -0.01 -0.04 1.21 0.90 2bprA8 ILE 401 HG23 -0.13 0.09 -0.00 -0.04 0.93 0.85 2bprA8 ILE 401 HD13 -0.08 -0.01 -0.05 -0.04 0.88 0.69 2bprA8 GLU 402 H -0.14 0.38 0.31 -0.55 8.60 8.60 2bprA8 GLU 402 HA -0.15 0.12 0.72 -0.75 4.29 4.23 2bprA8 GLU 402 HB2 -0.42 0.02 0.12 -0.04 2.09 1.77 2bprA8 GLU 402 HB3 -0.27 -0.01 0.20 -0.04 1.99 1.88 2bprA8 GLU 402 HG2 -0.16 0.02 -0.15 -0.04 2.34 2.00 2bprA8 GLU 402 HG3 -0.19 -0.03 0.00 -0.04 2.34 2.08 2bprA8 THR 403 H -0.09 0.68 0.36 -0.55 8.28 8.69 2bprA8 THR 403 HA -0.06 0.17 0.89 -0.75 4.39 4.63 2bprA8 THR 403 HB -0.04 -0.07 -0.03 -0.04 4.32 4.14 2bprA8 THR 403 HG23 -0.15 0.04 -0.25 -0.04 1.22 0.82 2bprA8 MET 404 H 0.01 0.19 0.18 -0.55 8.47 8.31 2bprA8 MET 404 HA 0.03 0.05 0.38 -0.75 4.52 4.22 2bprA8 MET 404 HB2 -0.00 0.21 -0.21 -0.04 2.15 2.10 2bprA8 MET 404 HB3 0.00 -0.18 0.21 -0.04 2.03 2.02 2bprA8 MET 404 HG2 0.03 0.08 -0.08 -0.04 2.63 2.63 2bprA8 MET 404 HG3 0.03 -0.04 0.01 -0.04 2.56 2.51 2bprA8 MET 404 HE3 0.14 0.00 -0.01 -0.04 2.10 2.19 2bprA8 GLY 405 H -0.01 0.03 0.17 -0.55 8.43 8.07 2bprA8 GLY 405 HA2 0.01 0.24 0.38 -0.51 4.01 4.13 2bprA8 GLY 405 HA3 -0.00 -0.03 0.44 -0.51 4.01 3.90 2bprA8 GLY 406 H -0.04 0.49 -0.39 -0.55 8.43 7.94 2bprA8 GLY 406 HA2 -0.07 0.04 0.27 -0.51 4.01 3.75 2bprA8 GLY 406 HA3 -0.03 0.16 0.69 -0.51 4.01 4.31 2bprA8 VAL 407 H -0.05 0.30 0.05 -0.55 8.24 8.00 2bprA8 VAL 407 HA -0.04 0.02 0.82 -0.75 4.13 4.18 2bprA8 VAL 407 HB -0.03 0.14 -0.10 -0.04 2.12 2.08 2bprA8 VAL 407 HG13 -0.02 0.01 -0.01 -0.04 0.97 0.91 2bprA8 VAL 407 HG23 -0.02 -0.01 -0.24 -0.04 0.95 0.63 2bprA8 MET 408 H -0.04 0.02 0.11 -0.55 8.47 8.01 2bprA8 MET 408 HA -0.07 0.35 0.83 -0.75 4.52 4.87 2bprA8 MET 408 HB2 -0.05 -0.02 -0.20 -0.04 2.15 1.84 2bprA8 MET 408 HB3 -0.04 -0.41 0.05 -0.04 2.03 1.59 2bprA8 MET 408 HG2 -0.05 0.01 -0.46 -0.04 2.63 2.08 2bprA8 MET 408 HG3 -0.07 0.21 -0.27 -0.04 2.56 2.40 2bprA8 MET 408 HE3 -0.04 0.11 -0.63 -0.04 2.10 1.50 2bprA8 THR 409 H -0.07 0.58 0.04 -0.55 8.28 8.27 2bprA8 THR 409 HA -0.02 0.10 0.80 -0.75 4.39 4.52 2bprA8 THR 409 HB -0.08 0.03 0.05 -0.04 4.32 4.28 2bprA8 THR 409 HG23 0.04 0.03 -0.08 -0.04 1.22 1.17 2bprA8 THR 410 H -0.02 0.11 0.05 -0.55 8.28 7.87 2bprA8 THR 410 HA -0.06 0.21 0.38 -0.75 4.39 4.17 2bprA8 THR 410 HB -0.04 0.09 -0.16 -0.04 4.32 4.16 2bprA8 THR 410 HG23 -0.03 0.04 0.07 -0.04 1.22 1.26 2bprA8 LEU 411 H -0.11 0.10 -0.60 -0.55 8.37 7.21 2bprA8 LEU 411 HA -0.17 0.23 0.49 -0.75 4.35 4.15 2bprA8 LEU 411 HB2 -0.21 -0.08 0.04 -0.04 1.64 1.35 2bprA8 LEU 411 HB3 -0.30 -0.10 0.05 -0.04 1.64 1.25 2bprA8 LEU 411 HG -1.81 0.04 -0.21 -0.04 1.64 -0.38 2bprA8 LEU 411 HD13 -0.04 0.03 -0.01 -0.04 0.93 0.87 2bprA8 LEU 411 HD23 -0.15 -0.01 -0.13 -0.04 0.89 0.56 2bprA8 ILE 412 H -0.18 0.01 0.12 -0.55 8.25 7.65 2bprA8 ILE 412 HA -0.07 0.26 0.51 -0.75 4.18 4.12 2bprA8 ILE 412 HB 0.02 0.07 -0.19 -0.04 1.89 1.75 2bprA8 ILE 412 HG12 0.01 -0.08 0.11 -0.04 1.49 1.50 2bprA8 ILE 412 HG13 0.01 0.09 0.07 -0.04 1.21 1.34 2bprA8 ILE 412 HG23 0.02 -0.03 -0.14 -0.04 0.93 0.74 2bprA8 ILE 412 HD13 0.25 0.02 -0.08 -0.04 0.88 1.03 2bprA8 ALA 413 H -0.03 0.25 0.13 -0.55 8.40 8.20 2bprA8 ALA 413 HA -0.03 -0.14 0.56 -0.75 4.34 3.98 2bprA8 ALA 413 HB3 -0.03 0.07 -0.03 -0.04 1.41 1.39 2bprA8 LYS 414 H -0.01 0.18 0.07 -0.55 8.42 8.10 2bprA8 LYS 414 HA -0.00 0.02 0.27 -0.75 4.32 3.86 2bprA8 LYS 414 HB2 -0.00 0.03 -0.11 -0.04 1.87 1.75 2bprA8 LYS 414 HB3 -0.01 0.08 -0.17 -0.04 1.79 1.65 2bprA8 LYS 414 HG2 -0.00 0.04 -0.17 -0.04 1.46 1.28 2bprA8 LYS 414 HG3 -0.00 0.08 -0.08 -0.04 1.46 1.42 2bprA8 LYS 414 HD2 -0.01 0.10 0.10 -0.04 1.69 1.84 2bprA8 LYS 414 HD3 -0.01 -0.16 0.01 -0.04 1.68 1.48 2bprA8 LYS 414 HE2 -0.00 -0.01 -0.05 -0.04 2.99 2.89 2bprA8 LYS 414 HE3 -0.01 0.04 -0.00 -0.04 2.99 2.98 2bprA8 ASN 415 H 0.00 0.16 0.12 -0.55 8.53 8.27 2bprA8 ASN 415 HA 0.00 0.03 0.29 -0.75 4.76 4.33 2bprA8 ASN 415 HB2 -0.00 0.01 -0.15 -0.04 2.88 2.71 2bprA8 ASN 415 HB3 -0.00 0.17 0.16 -0.04 2.79 3.07 2bprA8 ASN 415 HD21 0.00 0.03 0.03 -0.04 7.03 7.06 2bprA8 ASN 415 HD22 0.00 -0.02 0.05 -0.04 7.74 7.73 2bprA8 THR 416 H 0.00 0.10 -0.42 -0.55 8.28 7.41 2bprA8 THR 416 HA 0.01 0.16 0.87 -0.75 4.39 4.68 2bprA8 THR 416 HB 0.02 -0.09 0.13 -0.04 4.32 4.34 2bprA8 THR 416 HG23 0.03 0.02 0.02 -0.04 1.22 1.24 2bprA8 THR 417 H 0.02 0.22 0.09 -0.55 8.28 8.05 2bprA8 THR 417 HA 0.02 -0.01 0.59 -0.75 4.39 4.23 2bprA8 THR 417 HB 0.02 0.05 -0.02 -0.04 4.32 4.33 2bprA8 THR 417 HG23 0.01 0.00 -0.19 -0.04 1.22 1.00 2bprA8 ILE 418 H 0.02 0.47 0.38 -0.55 8.25 8.57 2bprA8 ILE 418 HA 0.03 -0.06 0.12 -0.75 4.18 3.52 2bprA8 ILE 418 HB 0.03 0.02 -0.01 -0.04 1.89 1.88 2bprA8 ILE 418 HG12 0.02 0.18 0.09 -0.04 1.49 1.73 2bprA8 ILE 418 HG13 0.02 0.02 -0.16 -0.04 1.21 1.05 2bprA8 ILE 418 HG23 0.02 -0.02 -0.14 -0.04 0.93 0.76 2bprA8 ILE 418 HD13 0.02 -0.02 -0.16 -0.04 0.88 0.68 2bprA8 PRO 419 HA 0.03 0.02 0.18 -0.51 4.44 4.16 2bprA8 PRO 419 HB2 0.01 0.10 0.01 -0.04 2.28 2.36 2bprA8 PRO 419 HB3 0.01 -0.18 -0.11 -0.04 2.02 1.70 2bprA8 PRO 419 HG2 0.01 0.05 0.14 -0.04 2.03 2.19 2bprA8 PRO 419 HG3 0.01 -0.03 0.10 -0.04 2.03 2.06 2bprA8 PRO 419 HD2 0.01 0.12 0.33 -0.04 3.68 4.10 2bprA8 PRO 419 HD3 0.01 0.04 0.18 -0.04 3.65 3.84 2bprA8 THR 420 H 0.04 0.19 0.19 -0.55 8.28 8.15 2bprA8 THR 420 HA 0.04 0.28 0.82 -0.75 4.39 4.79 2bprA8 THR 420 HB 0.08 -0.00 0.03 -0.04 4.32 4.39 2bprA8 THR 420 HG23 0.05 0.02 -0.41 -0.04 1.22 0.83 2bprA8 LYS 421 H 0.07 0.23 0.16 -0.55 8.42 8.33 2bprA8 LYS 421 HA 0.04 0.05 0.74 -0.75 4.32 4.39 2bprA8 LYS 421 HB2 0.01 0.12 -0.11 -0.04 1.87 1.84 2bprA8 LYS 421 HB3 0.01 0.01 0.00 -0.04 1.79 1.78 2bprA8 LYS 421 HG2 -0.02 0.00 -0.05 -0.04 1.46 1.35 2bprA8 LYS 421 HG3 -0.04 -0.02 -0.21 -0.04 1.46 1.15 2bprA8 LYS 421 HD2 -0.05 -0.05 -0.04 -0.04 1.69 1.50 2bprA8 LYS 421 HD3 -0.02 0.02 -0.00 -0.04 1.68 1.64 2bprA8 LYS 421 HE2 -0.04 0.01 -0.07 -0.04 2.99 2.85 2bprA8 LYS 421 HE3 -0.08 -0.02 -0.13 -0.04 2.99 2.72 2bprA8 HIS 422 H -0.07 0.34 0.18 -0.55 8.41 8.32 2bprA8 HIS 422 HA -0.13 0.09 0.73 -0.75 4.63 4.57 2bprA8 HIS 422 HB2 0.04 0.02 -0.27 -0.04 3.26 3.00 2bprA8 HIS 422 HB3 0.07 0.03 0.02 -0.04 3.20 3.27 2bprA8 HIS 422 HD2 0.02 0.04 0.11 -0.04 6.97 7.10 2bprA8 HIS 422 HE1 0.11 0.02 -0.04 -0.04 7.75 7.80 2bprA8 SER 423 H -0.78 0.20 0.17 -0.55 8.46 7.51 2bprA8 SER 423 HA -0.52 0.11 0.93 -0.75 4.49 4.25 2bprA8 SER 423 HB2 -0.28 0.02 0.17 -0.04 3.95 3.82 2bprA8 SER 423 HB3 -0.20 0.01 -0.06 -0.04 3.93 3.64 2bprA8 GLN 424 H -0.13 0.53 0.28 -0.55 8.47 8.60 2bprA8 GLN 424 HA -0.09 0.09 0.95 -0.75 4.36 4.55 2bprA8 GLN 424 HB2 0.41 0.01 -0.02 -0.04 2.15 2.52 2bprA8 GLN 424 HB3 0.37 0.03 0.13 -0.04 2.02 2.52 2bprA8 GLN 424 HG2 -0.92 0.04 -0.20 -0.04 2.40 1.28 2bprA8 GLN 424 HG3 -0.11 -0.03 0.12 -0.04 2.39 2.33 2bprA8 GLN 424 HE21 -0.02 -0.01 0.00 -0.04 6.97 6.90 2bprA8 GLN 424 HE22 0.19 -0.01 -0.00 -0.04 7.69 7.82 2bprA8 VAL 425 H -0.19 0.18 0.14 -0.55 8.24 7.82 2bprA8 VAL 425 HA -0.10 -0.06 1.02 -0.75 4.13 4.24 2bprA8 VAL 425 HB -0.09 -0.08 0.05 -0.04 2.12 1.97 2bprA8 VAL 425 HG13 -0.13 0.01 0.11 -0.04 0.97 0.93 2bprA8 VAL 425 HG23 -0.06 0.04 -0.18 -0.04 0.95 0.70 2bprA8 PHE 426 H 0.06 0.41 0.43 -0.55 8.34 8.70 2bprA8 PHE 426 HA 0.11 0.15 0.89 -0.75 4.62 5.02 2bprA8 PHE 426 HB2 0.06 -0.01 0.09 -0.04 3.15 3.24 2bprA8 PHE 426 HB3 0.06 0.04 0.18 -0.04 3.06 3.29 2bprA8 PHE 426 HD2 0.09 -0.01 0.03 -0.04 7.28 7.35 2bprA8 PHE 426 HE2 0.09 -0.02 -0.02 -0.04 7.38 7.39 2bprA8 PHE 426 HZ 0.06 0.09 -0.02 -0.04 7.32 7.40 2bprA8 SER 427 H 0.23 0.46 0.20 -0.55 8.46 8.80 2bprA8 SER 427 HA 0.07 0.08 0.51 -0.75 4.49 4.40 2bprA8 SER 427 HB2 0.06 0.02 -0.19 -0.04 3.95 3.79 2bprA8 SER 427 HB3 0.03 -0.12 0.08 -0.04 3.93 3.88 2bprA8 THR 428 H 0.02 0.26 0.14 -0.55 8.28 8.15 2bprA8 THR 428 HA -0.02 0.36 0.98 -0.75 4.39 4.96 2bprA8 THR 428 HB -0.00 -0.23 0.09 -0.04 4.32 4.13 2bprA8 THR 428 HG23 0.02 -0.03 -0.12 -0.04 1.22 1.05 2bprA8 ALA 429 H -0.16 0.24 0.04 -0.55 8.40 7.98 2bprA8 ALA 429 HA -0.13 0.22 0.79 -0.75 4.34 4.48 2bprA8 ALA 429 HB3 -0.74 -0.01 -0.01 -0.04 1.41 0.61 2bprA8 GLU 430 H -0.11 -0.05 0.21 -0.55 8.60 8.10 2bprA8 GLU 430 HA 0.05 0.25 0.75 -0.75 4.29 4.59 2bprA8 GLU 430 HB2 0.27 0.07 0.13 -0.04 2.09 2.52 2bprA8 GLU 430 HB3 0.09 -0.05 0.11 -0.04 1.99 2.10 2bprA8 GLU 430 HG2 0.06 -0.05 0.04 -0.04 2.34 2.36 2bprA8 GLU 430 HG3 0.09 0.07 0.13 -0.04 2.34 2.58 2bprA8 ASP 431 H -0.01 -0.06 -0.17 -0.55 8.40 7.61 2bprA8 ASP 431 HA 0.01 0.06 0.85 -0.75 4.63 4.79 2bprA8 ASP 431 HB2 0.01 -0.07 -0.03 -0.04 2.71 2.58 2bprA8 ASP 431 HB3 0.02 0.06 -0.00 -0.04 2.70 2.74 2bprA8 ASN 432 H 0.01 0.44 -0.14 -0.55 8.53 8.29 2bprA8 ASN 432 HA 0.00 0.12 0.02 -0.75 4.76 4.14 2bprA8 ASN 432 HB2 0.01 0.45 -0.50 -0.04 2.88 2.80 2bprA8 ASN 432 HB3 0.01 -0.17 -0.44 -0.04 2.79 2.14 2bprA8 ASN 432 HD21 0.00 -0.13 0.05 -0.04 7.03 6.91 2bprA8 ASN 432 HD22 0.00 0.48 0.14 -0.04 7.74 8.32 2bprA8 GLN 433 H 0.01 0.27 -0.21 -0.55 8.47 8.00 2bprA8 GLN 433 HA 0.02 -0.00 0.30 -0.75 4.36 3.92 2bprA8 GLN 433 HB2 0.01 0.12 0.10 -0.04 2.15 2.34 2bprA8 GLN 433 HB3 0.02 -0.08 -0.01 -0.04 2.02 1.91 2bprA8 GLN 433 HG2 0.02 0.01 -0.02 -0.04 2.40 2.37 2bprA8 GLN 433 HG3 0.01 0.02 -0.46 -0.04 2.39 1.92 2bprA8 GLN 433 HE21 0.00 0.01 -0.12 -0.04 6.97 6.82 2bprA8 GLN 433 HE22 0.00 0.19 -0.44 -0.04 7.69 7.40 2bprA8 SER 434 H 0.02 -0.01 0.03 -0.55 8.46 7.95 2bprA8 SER 434 HA 0.02 -0.05 0.47 -0.75 4.49 4.17 2bprA8 SER 434 HB2 0.02 0.07 0.11 -0.04 3.95 4.11 2bprA8 SER 434 HB3 0.02 0.05 0.05 -0.04 3.93 4.01 2bprA8 ALA 435 H 0.02 -0.11 0.11 -0.55 8.40 7.88 2bprA8 ALA 435 HA 0.03 0.21 0.36 -0.75 4.34 4.19 2bprA8 ALA 435 HB3 0.03 0.05 -0.04 -0.04 1.41 1.42 2bprA8 VAL 436 H 0.03 0.42 0.07 -0.55 8.24 8.21 2bprA8 VAL 436 HA 0.02 0.17 0.78 -0.75 4.13 4.34 2bprA8 VAL 436 HB 0.03 0.07 -0.13 -0.04 2.12 2.04 2bprA8 VAL 436 HG13 0.05 0.02 -0.14 -0.04 0.97 0.85 2bprA8 VAL 436 HG23 0.04 -0.03 -0.06 -0.04 0.95 0.87 2bprA8 THR 437 H 0.02 0.20 0.03 -0.55 8.28 7.98 2bprA8 THR 437 HA 0.04 0.03 0.66 -0.75 4.39 4.36 2bprA8 THR 437 HB 0.01 0.04 0.16 -0.04 4.32 4.49 2bprA8 THR 437 HG23 0.03 0.02 -0.09 -0.04 1.22 1.15 2bprA8 ILE 438 H 0.07 0.28 -0.01 -0.55 8.25 8.04 2bprA8 ILE 438 HA 0.05 0.16 0.49 -0.75 4.18 4.13 2bprA8 ILE 438 HB 0.18 -0.12 0.09 -0.04 1.89 2.00 2bprA8 ILE 438 HG12 0.07 -0.03 -0.04 -0.04 1.49 1.45 2bprA8 ILE 438 HG13 0.06 0.03 -0.04 -0.04 1.21 1.21 2bprA8 ILE 438 HG23 0.09 0.01 -0.03 -0.04 0.93 0.96 2bprA8 ILE 438 HD13 0.05 0.00 -0.23 -0.04 0.88 0.66 2bprA8 HIS 439 H 0.08 0.56 -0.30 -0.55 8.41 8.20 2bprA8 HIS 439 HA -0.08 0.20 0.42 -0.75 4.63 4.42 2bprA8 HIS 439 HB2 -0.09 -0.05 -0.10 -0.04 3.26 2.98 2bprA8 HIS 439 HB3 -0.08 0.01 0.14 -0.04 3.20 3.22 2bprA8 HIS 439 HD2 -0.08 0.14 -0.25 -0.04 6.97 6.73 2bprA8 HIS 439 HE1 -0.11 -0.03 -0.03 -0.04 7.75 7.53 2bprA8 VAL 440 H 0.08 0.37 -0.27 -0.55 8.24 7.88 2bprA8 VAL 440 HA -0.02 0.03 0.66 -0.75 4.13 4.04 2bprA8 VAL 440 HB 0.02 0.18 0.10 -0.04 2.12 2.38 2bprA8 VAL 440 HG13 -0.05 -0.03 -0.10 -0.04 0.97 0.75 2bprA8 VAL 440 HG23 0.03 0.01 -0.12 -0.04 0.95 0.83 2bprA8 LEU 441 H -0.05 0.22 -0.15 -0.55 8.37 7.84 2bprA8 LEU 441 HA 0.01 0.21 0.87 -0.75 4.35 4.68 2bprA8 LEU 441 HB2 -0.07 0.02 -0.01 -0.04 1.64 1.53 2bprA8 LEU 441 HB3 -0.05 0.08 -0.01 -0.04 1.64 1.61 2bprA8 LEU 441 HG -0.17 -0.03 -0.05 -0.04 1.64 1.35 2bprA8 LEU 441 HD13 -0.14 -0.05 -0.23 -0.04 0.93 0.47 2bprA8 LEU 441 HD23 -0.29 -0.02 -0.22 -0.04 0.89 0.33 2bprA8 GLN 442 H -0.00 0.55 -0.09 -0.55 8.47 8.39 2bprA8 GLN 442 HA -0.02 0.13 0.75 -0.75 4.36 4.47 2bprA8 GLN 442 HB2 -0.00 0.00 -0.15 -0.04 2.15 1.96 2bprA8 GLN 442 HB3 -0.00 -0.05 -0.14 -0.04 2.02 1.79 2bprA8 GLN 442 HG2 -0.01 -0.03 -0.21 -0.04 2.40 2.11 2bprA8 GLN 442 HG3 -0.01 -0.04 -0.07 -0.04 2.39 2.23 2bprA8 GLN 442 HE21 -0.00 -0.10 -0.06 -0.04 6.97 6.77 2bprA8 GLN 442 HE22 0.00 0.09 0.16 -0.04 7.69 7.91 2bprA8 GLY 443 H -0.03 0.40 -0.08 -0.55 8.43 8.18 2bprA8 GLY 443 HA2 -0.02 0.06 0.37 -0.51 4.01 3.91 2bprA8 GLY 443 HA3 -0.02 -0.14 0.26 -0.51 4.01 3.60 2bprA8 GLU 444 H -0.02 -0.01 0.02 -0.55 8.60 8.04 2bprA8 GLU 444 HA -0.02 0.26 0.73 -0.75 4.29 4.51 2bprA8 GLU 444 HB2 -0.01 -0.02 -0.02 -0.04 2.09 2.00 2bprA8 GLU 444 HB3 -0.02 -0.09 0.14 -0.04 1.99 1.98 2bprA8 GLU 444 HG2 -0.01 -0.07 -0.01 -0.04 2.34 2.21 2bprA8 GLU 444 HG3 -0.01 0.08 -0.14 -0.04 2.34 2.22 2bprA8 ARG 445 H -0.02 0.12 0.01 -0.55 8.46 8.02 2bprA8 ARG 445 HA -0.03 -0.08 0.33 -0.75 4.34 3.80 2bprA8 ARG 445 HB2 -0.02 0.49 0.32 -0.04 1.90 2.65 2bprA8 ARG 445 HB3 -0.02 -0.06 -0.32 -0.04 1.80 1.36 2bprA8 ARG 445 HG2 -0.01 -0.00 -0.04 -0.04 1.67 1.58 2bprA8 ARG 445 HG3 -0.01 -0.03 -0.24 -0.04 1.67 1.35 2bprA8 ARG 445 HD2 -0.02 -0.07 0.06 -0.04 3.22 3.15 2bprA8 ARG 445 HD3 -0.02 -0.04 0.00 -0.04 3.22 3.12 2bprA8 LYS 446 H -0.03 0.09 0.07 -0.55 8.42 8.00 2bprA8 LYS 446 HA -0.02 -0.13 0.41 -0.75 4.32 3.82 2bprA8 LYS 446 HB2 -0.01 0.22 -0.01 -0.04 1.87 2.03 2bprA8 LYS 446 HB3 -0.01 -0.02 0.05 -0.04 1.79 1.77 2bprA8 LYS 446 HG2 -0.01 -0.03 0.06 -0.04 1.46 1.44 2bprA8 LYS 446 HG3 -0.01 -0.01 -0.14 -0.04 1.46 1.26 2bprA8 LYS 446 HD2 -0.01 0.04 -0.07 -0.04 1.69 1.61 2bprA8 LYS 446 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 2bprA8 LYS 446 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.92 2bprA8 LYS 446 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 2bprA8 ARG 447 H -0.02 0.09 0.11 -0.55 8.46 8.08 2bprA8 ARG 447 HA -0.02 0.05 0.40 -0.75 4.34 4.01 2bprA8 ARG 447 HB2 -0.01 0.20 0.23 -0.04 1.90 2.27 2bprA8 ARG 447 HB3 -0.01 -0.01 0.07 -0.04 1.80 1.81 2bprA8 ARG 447 HG2 -0.01 0.02 0.04 -0.04 1.67 1.67 2bprA8 ARG 447 HG3 -0.01 -0.05 -0.15 -0.04 1.67 1.41 2bprA8 ARG 447 HD2 -0.01 0.01 -0.03 -0.04 3.22 3.15 2bprA8 ARG 447 HD3 -0.01 0.03 -0.04 -0.04 3.22 3.17 2bprA8 ALA 448 H -0.03 0.26 0.06 -0.55 8.40 8.15 2bprA8 ALA 448 HA -0.04 -0.06 0.22 -0.75 4.34 3.71 2bprA8 ALA 448 HB3 -0.05 0.03 -0.16 -0.04 1.41 1.19 2bprA8 ALA 449 H -0.03 0.50 0.21 -0.55 8.40 8.54 2bprA8 ALA 449 HA -0.02 0.23 0.45 -0.75 4.34 4.25 2bprA8 ALA 449 HB3 -0.01 -0.01 -0.26 -0.04 1.41 1.08 2bprA8 ASP 450 H -0.03 0.10 -0.22 -0.55 8.40 7.70 2bprA8 ASP 450 HA -0.02 0.13 0.62 -0.75 4.63 4.60 2bprA8 ASP 450 HB2 -0.04 0.06 -0.10 -0.04 2.71 2.59 2bprA8 ASP 450 HB3 -0.03 0.01 -0.01 -0.04 2.70 2.63 2bprA8 ASN 451 H -0.02 0.15 -0.89 -0.55 8.53 7.23 2bprA8 ASN 451 HA -0.04 0.22 0.43 -0.75 4.76 4.62 2bprA8 ASN 451 HB2 -0.00 0.04 -0.02 -0.04 2.88 2.86 2bprA8 ASN 451 HB3 -0.05 -0.01 -0.23 -0.04 2.79 2.46 2bprA8 ASN 451 HD21 0.01 0.01 0.00 -0.04 7.03 7.01 2bprA8 ASN 451 HD22 -0.01 -0.03 -0.04 -0.04 7.74 7.63 2bprA8 LYS 452 H -0.01 0.28 -0.58 -0.55 8.42 7.55 2bprA8 LYS 452 HA -0.00 0.04 0.63 -0.75 4.32 4.23 2bprA8 LYS 452 HB2 -0.01 -0.17 0.09 -0.04 1.87 1.74 2bprA8 LYS 452 HB3 -0.01 1.29 0.36 -0.04 1.79 3.39 2bprA8 LYS 452 HG2 -0.00 -0.04 -0.02 -0.04 1.46 1.35 2bprA8 LYS 452 HG3 -0.00 0.07 -0.04 -0.04 1.46 1.44 2bprA8 LYS 452 HD2 -0.00 -0.04 0.02 -0.04 1.69 1.62 2bprA8 LYS 452 HD3 -0.00 -0.00 -0.02 -0.04 1.68 1.62 2bprA8 LYS 452 HE2 -0.00 0.06 0.06 -0.04 2.99 3.06 2bprA8 LYS 452 HE3 -0.00 -0.15 0.17 -0.04 2.99 2.97 2bprA8 SER 453 H -0.00 0.09 0.14 -0.55 8.46 8.14 2bprA8 SER 453 HA 0.02 0.16 0.41 -0.75 4.49 4.32 2bprA8 SER 453 HB2 -0.01 0.00 0.15 -0.04 3.95 4.04 2bprA8 SER 453 HB3 -0.05 -0.08 0.04 -0.04 3.93 3.81 2bprA8 LEU 454 H 0.03 0.49 0.21 -0.55 8.37 8.55 2bprA8 LEU 454 HA 0.02 0.10 0.50 -0.75 4.35 4.22 2bprA8 LEU 454 HB2 0.01 -0.02 -0.39 -0.04 1.64 1.19 2bprA8 LEU 454 HB3 0.01 -0.13 -0.36 -0.04 1.64 1.12 2bprA8 LEU 454 HG 0.02 0.11 0.02 -0.04 1.64 1.75 2bprA8 LEU 454 HD13 -0.00 -0.03 -0.14 -0.04 0.93 0.71 2bprA8 LEU 454 HD23 0.02 -0.03 -0.02 -0.04 0.89 0.82 2bprA8 GLY 455 H -0.02 0.02 -0.08 -0.55 8.43 7.80 2bprA8 GLY 455 HA2 -0.11 0.03 0.29 -0.51 4.01 3.71 2bprA8 GLY 455 HA3 0.03 0.20 0.64 -0.51 4.01 4.37 2bprA8 GLN 456 H -0.73 0.11 0.04 -0.55 8.47 7.34 2bprA8 GLN 456 HA -0.40 0.04 0.35 -0.75 4.36 3.60 2bprA8 GLN 456 HB2 -0.90 0.15 0.04 -0.04 2.15 1.40 2bprA8 GLN 456 HB3 -0.57 -0.05 0.08 -0.04 2.02 1.44 2bprA8 GLN 456 HG2 -0.35 -0.00 -0.10 -0.04 2.40 1.90 2bprA8 GLN 456 HG3 -0.60 0.01 -0.00 -0.04 2.39 1.76 2bprA8 GLN 456 HE21 -0.18 0.00 -0.04 -0.04 6.97 6.71 2bprA8 GLN 456 HE22 -0.14 -0.01 -0.02 -0.04 7.69 7.47 2bprA8 PHE 457 H -0.06 0.44 -0.04 -0.55 8.34 8.14 2bprA8 PHE 457 HA -0.04 0.23 0.74 -0.75 4.62 4.79 2bprA8 PHE 457 HB2 -0.02 0.01 0.05 -0.04 3.15 3.15 2bprA8 PHE 457 HB3 -0.02 -0.03 0.15 -0.04 3.06 3.12 2bprA8 PHE 457 HD2 -0.03 0.06 0.03 -0.04 7.28 7.30 2bprA8 PHE 457 HE2 -0.03 0.00 -0.01 -0.04 7.38 7.30 2bprA8 PHE 457 HZ -0.03 0.01 -0.02 -0.04 7.32 7.24 2bprA8 ASN 458 H 0.18 0.24 0.10 -0.55 8.53 8.50 2bprA8 ASN 458 HA 0.07 -0.07 0.67 -0.75 4.76 4.67 2bprA8 ASN 458 HB2 0.04 0.05 -0.16 -0.04 2.88 2.77 2bprA8 ASN 458 HB3 0.04 0.08 -0.24 -0.04 2.79 2.63 2bprA8 ASN 458 HD21 0.04 0.03 -0.07 -0.04 7.03 6.99 2bprA8 ASN 458 HD22 0.04 0.00 -0.35 -0.04 7.74 7.39 2bprA8 LEU 459 H 0.05 0.50 0.19 -0.55 8.37 8.56 2bprA8 LEU 459 HA 0.03 0.16 0.76 -0.75 4.35 4.55 2bprA8 LEU 459 HB2 0.03 0.03 0.11 -0.04 1.64 1.77 2bprA8 LEU 459 HB3 0.03 -0.16 0.08 -0.04 1.64 1.55 2bprA8 LEU 459 HG 0.01 0.04 -0.05 -0.04 1.64 1.61 2bprA8 LEU 459 HD13 0.02 -0.01 -0.11 -0.04 0.93 0.80 2bprA8 LEU 459 HD23 0.02 -0.00 -0.23 -0.04 0.89 0.63 2bprA8 ASP 460 H 0.02 0.26 0.13 -0.55 8.40 8.26 2bprA8 ASP 460 HA 0.02 0.24 0.87 -0.75 4.63 5.01 2bprA8 ASP 460 HB2 0.02 -0.01 0.03 -0.04 2.71 2.71 2bprA8 ASP 460 HB3 0.03 0.01 -0.30 -0.04 2.70 2.40 2bprA8 GLY 461 H 0.02 0.35 0.23 -0.55 8.43 8.48 2bprA8 GLY 461 HA2 0.01 -0.02 0.35 -0.51 4.01 3.85 2bprA8 GLY 461 HA3 0.01 0.13 0.48 -0.51 4.01 4.12 2bprA8 ILE 462 H 0.02 0.09 0.02 -0.55 8.25 7.82 2bprA8 ILE 462 HA 0.01 0.22 0.72 -0.75 4.18 4.37 2bprA8 ILE 462 HB 0.02 0.03 -0.39 -0.04 1.89 1.50 2bprA8 ILE 462 HG12 0.02 0.08 -0.33 -0.04 1.49 1.22 2bprA8 ILE 462 HG13 0.02 0.04 -0.63 -0.04 1.21 0.60 2bprA8 ILE 462 HG23 0.01 -0.01 -0.08 -0.04 0.93 0.82 2bprA8 ILE 462 HD13 0.02 -0.08 -0.39 -0.04 0.88 0.40 2bprA8 ASN 463 H 0.01 0.38 -0.43 -0.55 8.53 7.94 2bprA8 ASN 463 HA 0.01 0.01 0.31 -0.75 4.76 4.34 2bprA8 ASN 463 HB2 0.01 -0.09 -0.06 -0.04 2.88 2.70 2bprA8 ASN 463 HB3 0.01 0.10 0.16 -0.04 2.79 3.01 2bprA8 ASN 463 HD21 0.01 -0.02 -0.00 -0.04 7.03 6.97 2bprA8 ASN 463 HD22 0.00 -0.09 0.01 -0.04 7.74 7.63 2bprA8 PRO 464 HA 0.01 0.04 -0.20 -0.51 4.44 3.78 2bprA8 PRO 464 HB2 0.01 0.07 -0.07 -0.04 2.28 2.25 2bprA8 PRO 464 HB3 0.01 -0.07 0.09 -0.04 2.02 2.01 2bprA8 PRO 464 HG2 0.01 0.04 0.04 -0.04 2.03 2.08 2bprA8 PRO 464 HG3 0.01 -0.04 -0.03 -0.04 2.03 1.93 2bprA8 PRO 464 HD2 0.01 0.07 0.26 -0.04 3.68 3.98 2bprA8 PRO 464 HD3 0.01 0.20 0.32 -0.04 3.65 4.14 2bprA8 ALA 465 H 0.01 0.13 0.14 -0.55 8.40 8.13 2bprA8 ALA 465 HA 0.01 0.20 0.61 -0.75 4.34 4.41 2bprA8 ALA 465 HB3 0.01 0.04 -0.01 -0.04 1.41 1.41 2bprA8 PRO 466 HA 0.01 -0.00 0.70 -0.51 4.44 4.64 2bprA8 PRO 466 HB2 0.01 0.09 -0.04 -0.04 2.28 2.30 2bprA8 PRO 466 HB3 0.01 -0.01 -0.03 -0.04 2.02 1.95 2bprA8 PRO 466 HG2 0.01 0.13 0.09 -0.04 2.03 2.21 2bprA8 PRO 466 HG3 0.01 0.04 0.04 -0.04 2.03 2.08 2bprA8 PRO 466 HD2 0.01 0.18 0.24 -0.04 3.68 4.06 2bprA8 PRO 466 HD3 0.01 0.12 0.14 -0.04 3.65 3.87 2bprA8 ARG 467 H 0.01 0.17 -0.07 -0.55 8.46 8.02 2bprA8 ARG 467 HA -0.00 -0.07 -0.30 -0.75 4.34 3.21 2bprA8 ARG 467 HB2 0.01 0.03 -0.08 -0.04 1.90 1.82 2bprA8 ARG 467 HB3 0.01 0.04 -0.08 -0.04 1.80 1.73 2bprA8 ARG 467 HG2 0.02 0.03 -0.08 -0.04 1.67 1.60 2bprA8 ARG 467 HG3 0.02 -0.07 -0.04 -0.04 1.67 1.54 2bprA8 ARG 467 HD2 0.03 0.08 0.05 -0.04 3.22 3.34 2bprA8 ARG 467 HD3 0.04 -0.03 0.06 -0.04 3.22 3.25 2bprA8 GLY 468 H -0.01 0.21 -0.20 -0.55 8.43 7.89 2bprA8 GLY 468 HA2 -0.00 -0.07 0.46 -0.51 4.01 3.89 2bprA8 GLY 468 HA3 0.00 0.08 0.33 -0.51 4.01 3.90 2bprA8 MET 469 H -0.00 0.03 0.13 -0.55 8.47 8.08 2bprA8 MET 469 HA -0.00 0.25 0.67 -0.75 4.52 4.68 2bprA8 MET 469 HB2 0.00 0.09 -0.19 -0.04 2.15 2.01 2bprA8 MET 469 HB3 0.00 -0.24 0.18 -0.04 2.03 1.94 2bprA8 MET 469 HG2 0.00 0.05 -0.05 -0.04 2.63 2.59 2bprA8 MET 469 HG3 -0.01 -0.02 -0.10 -0.04 2.56 2.39 2bprA8 MET 469 HE3 -0.00 0.01 -0.01 -0.04 2.10 2.05 2bprA8 PRO 470 HA -0.00 -0.01 0.38 -0.51 4.44 4.30 2bprA8 PRO 470 HB2 -0.03 0.04 0.07 -0.04 2.28 2.32 2bprA8 PRO 470 HB3 -0.00 -0.02 0.06 -0.04 2.02 2.02 2bprA8 PRO 470 HG2 -0.09 0.03 0.12 -0.04 2.03 2.04 2bprA8 PRO 470 HG3 -0.05 0.04 0.05 -0.04 2.03 2.02 2bprA8 PRO 470 HD2 -0.04 0.08 0.27 -0.04 3.68 3.96 2bprA8 PRO 470 HD3 -0.02 0.16 0.01 -0.04 3.65 3.76 2bprA8 GLN 471 H -0.00 0.15 0.04 -0.55 8.47 8.11 2bprA8 GLN 471 HA -0.02 0.20 0.90 -0.75 4.36 4.69 2bprA8 GLN 471 HB2 -0.01 0.04 0.14 -0.04 2.15 2.28 2bprA8 GLN 471 HB3 -0.02 -0.04 0.04 -0.04 2.02 1.97 2bprA8 GLN 471 HG2 -0.04 0.06 -0.21 -0.04 2.40 2.18 2bprA8 GLN 471 HG3 -0.03 -0.03 -0.46 -0.04 2.39 1.83 2bprA8 GLN 471 HE21 -0.03 -0.01 -0.05 -0.04 6.97 6.83 2bprA8 GLN 471 HE22 -0.02 0.01 -0.03 -0.04 7.69 7.60 2bprA8 ILE 472 H 0.02 0.50 0.04 -0.55 8.25 8.26 2bprA8 ILE 472 HA 0.03 -0.15 0.73 -0.75 4.18 4.04 2bprA8 ILE 472 HB 0.10 0.12 -0.07 -0.04 1.89 2.00 2bprA8 ILE 472 HG12 0.04 0.00 -0.34 -0.04 1.49 1.15 2bprA8 ILE 472 HG13 0.05 -0.03 -0.22 -0.04 1.21 0.97 2bprA8 ILE 472 HG23 0.08 -0.02 -0.31 -0.04 0.93 0.64 2bprA8 ILE 472 HD13 0.03 -0.07 -0.03 -0.04 0.88 0.78 2bprA8 GLU 473 H 0.02 0.19 0.12 -0.55 8.60 8.38 2bprA8 GLU 473 HA 0.00 -0.01 0.79 -0.75 4.29 4.33 2bprA8 GLU 473 HB2 -0.04 -0.01 -0.03 -0.04 2.09 1.97 2bprA8 GLU 473 HB3 -0.03 -0.00 0.04 -0.04 1.99 1.95 2bprA8 GLU 473 HG2 0.00 0.06 0.03 -0.04 2.34 2.39 2bprA8 GLU 473 HG3 -0.00 -0.04 -0.06 -0.04 2.34 2.20 2bprA8 VAL 474 H 0.06 0.29 0.16 -0.55 8.24 8.20 2bprA8 VAL 474 HA 0.14 0.07 1.09 -0.75 4.13 4.68 2bprA8 VAL 474 HB 0.49 0.22 0.30 -0.04 2.12 3.09 2bprA8 VAL 474 HG13 0.30 -0.03 -0.14 -0.04 0.97 1.05 2bprA8 VAL 474 HG23 0.25 0.01 -0.13 -0.04 0.95 1.03 2bprA8 THR 475 H 0.09 0.43 0.27 -0.55 8.28 8.52 2bprA8 THR 475 HA -0.33 0.14 1.01 -0.75 4.39 4.45 2bprA8 THR 475 HB -0.01 -0.01 -0.03 -0.04 4.32 4.23 2bprA8 THR 475 HG23 -0.19 0.02 -0.06 -0.04 1.22 0.95 2bprA8 PHE 476 H -0.60 0.71 0.33 -0.55 8.34 8.24 2bprA8 PHE 476 HA 0.09 0.19 0.93 -0.75 4.62 5.07 2bprA8 PHE 476 HB2 0.08 -0.08 -0.12 -0.04 3.15 3.00 2bprA8 PHE 476 HB3 0.08 0.05 -0.24 -0.04 3.06 2.92 2bprA8 PHE 476 HD2 0.12 -0.05 -0.28 -0.04 7.28 7.03 2bprA8 PHE 476 HE2 0.16 0.04 0.03 -0.04 7.38 7.57 2bprA8 PHE 476 HZ 0.33 0.04 -0.10 -0.04 7.32 7.55 2bprA8 ASP 477 H 0.21 0.80 0.30 -0.55 8.40 9.15 2bprA8 ASP 477 HA 0.12 0.04 0.78 -0.75 4.63 4.81 2bprA8 ASP 477 HB2 0.04 0.26 0.20 -0.04 2.71 3.17 2bprA8 ASP 477 HB3 0.03 -0.13 0.04 -0.04 2.70 2.60 2bprA8 ILE 478 H 0.09 0.24 0.14 -0.55 8.25 8.18 2bprA8 ILE 478 HA 0.10 0.22 1.13 -0.75 4.18 4.87 2bprA8 ILE 478 HB 0.08 -0.03 -0.01 -0.04 1.89 1.89 2bprA8 ILE 478 HG12 0.05 -0.05 0.02 -0.04 1.49 1.47 2bprA8 ILE 478 HG13 0.06 0.03 -0.26 -0.04 1.21 1.01 2bprA8 ILE 478 HG23 0.05 0.00 -0.00 -0.04 0.93 0.94 2bprA8 ILE 478 HD13 0.04 0.00 -0.12 -0.04 0.88 0.77 2bprA8 ASP 479 H 0.06 0.29 0.34 -0.55 8.40 8.53 2bprA8 ASP 479 HA 0.01 0.26 0.62 -0.75 4.63 4.77 2bprA8 ASP 479 HB2 0.02 0.13 0.13 -0.04 2.71 2.95 2bprA8 ASP 479 HB3 0.02 -0.17 0.10 -0.04 2.70 2.61 2bprA8 ALA 480 H 0.01 0.20 0.18 -0.55 8.40 8.24 2bprA8 ALA 480 HA 0.01 0.18 0.39 -0.75 4.34 4.16 2bprA8 ALA 480 HB3 0.01 0.04 0.08 -0.04 1.41 1.49 2bprA8 ASP 481 H 0.01 -0.05 -0.17 -0.55 8.40 7.65 2bprA8 ASP 481 HA 0.01 0.20 0.58 -0.75 4.63 4.66 2bprA8 ASP 481 HB2 0.01 -0.07 -0.05 -0.04 2.71 2.57 2bprA8 ASP 481 HB3 0.01 0.07 0.01 -0.04 2.70 2.74 2bprA8 GLY 482 H 0.02 -0.12 -0.39 -0.55 8.43 7.39 2bprA8 GLY 482 HA2 0.03 0.04 0.18 -0.51 4.01 3.75 2bprA8 GLY 482 HA3 0.02 0.23 0.71 -0.51 4.01 4.45 2bprA8 ILE 483 H 0.04 0.10 0.16 -0.55 8.25 8.00 2bprA8 ILE 483 HA 0.04 0.23 0.48 -0.75 4.18 4.17 2bprA8 ILE 483 HB 0.04 0.12 -0.35 -0.04 1.89 1.66 2bprA8 ILE 483 HG12 0.05 0.02 -0.18 -0.04 1.49 1.34 2bprA8 ILE 483 HG13 0.06 -0.07 -0.33 -0.04 1.21 0.84 2bprA8 ILE 483 HG23 0.07 -0.03 -0.10 -0.04 0.93 0.82 2bprA8 ILE 483 HD13 0.03 0.07 -0.36 -0.04 0.88 0.59 2bprA8 LEU 484 H 0.05 0.71 0.12 -0.55 8.37 8.71 2bprA8 LEU 484 HA 0.09 0.07 0.58 -0.75 4.35 4.34 2bprA8 LEU 484 HB2 0.04 0.22 0.11 -0.04 1.64 1.97 2bprA8 LEU 484 HB3 0.05 -0.09 0.16 -0.04 1.64 1.72 2bprA8 LEU 484 HG 0.03 0.01 -0.08 -0.04 1.64 1.56 2bprA8 LEU 484 HD13 0.09 0.00 -0.24 -0.04 0.93 0.74 2bprA8 LEU 484 HD23 0.05 -0.00 -0.14 -0.04 0.89 0.75 2bprA8 HIS 485 H 0.17 0.41 0.41 -0.55 8.41 8.85 2bprA8 HIS 485 HA 0.04 0.33 0.90 -0.75 4.63 5.15 2bprA8 HIS 485 HB2 0.03 -0.09 0.09 -0.04 3.26 3.26 2bprA8 HIS 485 HB3 0.04 0.12 0.30 -0.04 3.20 3.62 2bprA8 HIS 485 HD2 0.03 -0.06 -0.14 -0.04 6.97 6.75 2bprA8 HIS 485 HE1 0.01 -0.00 -0.09 -0.04 7.75 7.62 2bprA8 VAL 486 H -0.13 0.53 0.27 -0.55 8.24 8.36 2bprA8 VAL 486 HA 0.10 0.25 1.09 -0.75 4.13 4.82 2bprA8 VAL 486 HB 0.18 -0.06 -0.08 -0.04 2.12 2.11 2bprA8 VAL 486 HG13 0.04 0.01 -0.03 -0.04 0.97 0.94 2bprA8 VAL 486 HG23 0.14 0.04 -0.17 -0.04 0.95 0.91 2bprA8 SER 487 H 0.06 0.57 0.21 -0.55 8.46 8.76 2bprA8 SER 487 HA -0.03 0.26 0.82 -0.75 4.49 4.79 2bprA8 SER 487 HB2 0.01 -0.01 -0.17 -0.04 3.95 3.75 2bprA8 SER 487 HB3 -0.04 0.00 -0.13 -0.04 3.93 3.72 2bprA8 ALA 488 H 0.02 0.52 0.18 -0.55 8.40 8.58 2bprA8 ALA 488 HA 0.10 0.09 0.81 -0.75 4.34 4.58 2bprA8 ALA 488 HB3 0.06 0.00 0.06 -0.04 1.41 1.49 2bprA8 LYS 489 H 0.06 0.46 0.39 -0.55 8.42 8.78 2bprA8 LYS 489 HA 0.02 0.07 0.66 -0.75 4.32 4.31 2bprA8 LYS 489 HB2 0.03 -0.04 -0.06 -0.04 1.87 1.75 2bprA8 LYS 489 HB3 0.03 0.21 0.21 -0.04 1.79 2.19 2bprA8 LYS 489 HG2 0.01 -0.03 -0.09 -0.04 1.46 1.31 2bprA8 LYS 489 HG3 0.01 -0.02 -0.31 -0.04 1.46 1.09 2bprA8 LYS 489 HD2 0.01 -0.03 -0.18 -0.04 1.69 1.45 2bprA8 LYS 489 HD3 0.02 -0.03 -0.11 -0.04 1.68 1.51 2bprA8 LYS 489 HE2 0.00 -0.00 -0.06 -0.04 2.99 2.89 2bprA8 LYS 489 HE3 0.01 0.07 0.00 -0.04 2.99 3.03 2bprA8 ASP 490 H 0.02 0.61 0.10 -0.55 8.40 8.59 2bprA8 ASP 490 HA 0.03 0.06 0.71 -0.75 4.63 4.67 2bprA8 ASP 490 HB2 0.02 -0.21 0.20 -0.04 2.71 2.67 2bprA8 ASP 490 HB3 0.02 0.01 0.07 -0.04 2.70 2.76 2bprA8 LYS 491 H 0.01 0.38 0.28 -0.55 8.42 8.55 2bprA8 LYS 491 HA 0.00 0.14 0.62 -0.75 4.32 4.33 2bprA8 LYS 491 HB2 -0.00 0.39 0.17 -0.04 1.87 2.39 2bprA8 LYS 491 HB3 -0.01 0.04 0.18 -0.04 1.79 1.95 2bprA8 LYS 491 HG2 -0.00 -0.04 -0.24 -0.04 1.46 1.13 2bprA8 LYS 491 HG3 -0.01 -0.08 -0.19 -0.04 1.46 1.14 2bprA8 LYS 491 HD2 -0.02 -0.01 -0.07 -0.04 1.69 1.55 2bprA8 LYS 491 HD3 -0.02 0.04 -0.03 -0.04 1.68 1.63 2bprA8 LYS 491 HE2 -0.01 0.02 -0.05 -0.04 2.99 2.91 2bprA8 LYS 491 HE3 -0.01 -0.00 -0.12 -0.04 2.99 2.82 2bprA8 ASN 492 H 0.01 -0.10 -0.54 -0.55 8.53 7.35 2bprA8 ASN 492 HA 0.00 0.27 0.84 -0.75 4.76 5.12 2bprA8 ASN 492 HB2 0.01 0.06 -0.03 -0.04 2.88 2.88 2bprA8 ASN 492 HB3 0.01 -0.16 0.01 -0.04 2.79 2.60 2bprA8 ASN 492 HD21 0.00 0.01 0.03 -0.04 7.03 7.04 2bprA8 ASN 492 HD22 0.00 0.01 -0.01 -0.04 7.74 7.70 2bprA8 SER 493 H 0.01 -0.25 0.10 -0.55 8.46 7.76 2bprA8 SER 493 HA 0.00 0.20 0.42 -0.75 4.49 4.36 2bprA8 SER 493 HB2 0.00 -0.06 -0.12 -0.04 3.95 3.73 2bprA8 SER 493 HB3 0.00 0.02 0.12 -0.04 3.93 4.03 2bprA8 GLY 494 H 0.01 -0.06 0.21 -0.55 8.43 8.04 2bprA8 GLY 494 HA2 0.01 0.13 0.34 -0.51 4.01 3.98 2bprA8 GLY 494 HA3 0.00 0.15 0.70 -0.51 4.01 4.36 2bprA8 LYS 495 H 0.01 -0.14 0.07 -0.55 8.42 7.81 2bprA8 LYS 495 HA 0.01 0.18 0.63 -0.75 4.32 4.38 2bprA8 LYS 495 HB2 0.01 -0.13 0.14 -0.04 1.87 1.85 2bprA8 LYS 495 HB3 0.01 0.11 -0.01 -0.04 1.79 1.86 2bprA8 LYS 495 HG2 0.01 -0.17 -0.06 -0.04 1.46 1.19 2bprA8 LYS 495 HG3 0.01 0.01 -0.02 -0.04 1.46 1.41 2bprA8 LYS 495 HD2 0.01 0.07 0.01 -0.04 1.69 1.73 2bprA8 LYS 495 HD3 0.00 0.05 -0.07 -0.04 1.68 1.62 2bprA8 LYS 495 HE2 0.00 -0.01 -0.09 -0.04 2.99 2.86 2bprA8 LYS 495 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 2bprA8 GLU 496 H 0.00 0.24 0.25 -0.55 8.60 8.55 2bprA8 GLU 496 HA 0.01 0.44 1.10 -0.75 4.29 5.09 2bprA8 GLU 496 HB2 0.01 -0.03 -0.13 -0.04 2.09 1.90 2bprA8 GLU 496 HB3 0.01 0.01 -0.27 -0.04 1.99 1.70 2bprA8 GLU 496 HG2 0.00 -0.09 -0.31 -0.04 2.34 1.91 2bprA8 GLU 496 HG3 0.01 -0.00 -0.10 -0.04 2.34 2.20 2bprA8 GLN 497 H 0.00 0.32 0.09 -0.55 8.47 8.33 2bprA8 GLN 497 HA -0.03 0.10 0.69 -0.75 4.36 4.37 2bprA8 GLN 497 HB2 -0.01 -0.06 0.12 -0.04 2.15 2.16 2bprA8 GLN 497 HB3 -0.05 0.02 -0.02 -0.04 2.02 1.93 2bprA8 GLN 497 HG2 -0.01 0.02 -0.41 -0.04 2.40 1.96 2bprA8 GLN 497 HG3 -0.01 -0.06 -0.06 -0.04 2.39 2.22 2bprA8 GLN 497 HE21 -0.01 0.03 0.06 -0.04 6.97 7.01 2bprA8 GLN 497 HE22 -0.02 -0.05 0.09 -0.04 7.69 7.67 2bprA8 LYS 498 H -0.05 0.19 0.10 -0.55 8.42 8.10 2bprA8 LYS 498 HA -0.12 0.26 0.88 -0.75 4.32 4.59 2bprA8 LYS 498 HB2 -0.08 0.01 0.02 -0.04 1.87 1.77 2bprA8 LYS 498 HB3 -0.30 0.05 -0.07 -0.04 1.79 1.42 2bprA8 LYS 498 HG2 -0.03 -0.06 -0.20 -0.04 1.46 1.13 2bprA8 LYS 498 HG3 -0.02 0.01 -0.06 -0.04 1.46 1.35 2bprA8 LYS 498 HD2 0.08 0.01 -0.06 -0.04 1.69 1.67 2bprA8 LYS 498 HD3 0.12 0.01 -0.10 -0.04 1.68 1.67 2bprA8 LYS 498 HE2 0.06 -0.02 -0.10 -0.04 2.99 2.89 2bprA8 LYS 498 HE3 0.03 0.02 -0.07 -0.04 2.99 2.93 2bprA8 ILE 499 H -0.15 0.61 0.39 -0.55 8.25 8.56 2bprA8 ILE 499 HA -0.08 0.17 0.79 -0.75 4.18 4.31 2bprA8 ILE 499 HB -0.01 -0.10 0.09 -0.04 1.89 1.83 2bprA8 ILE 499 HG12 -0.02 0.17 0.17 -0.04 1.49 1.78 2bprA8 ILE 499 HG13 -0.00 -0.02 0.01 -0.04 1.21 1.16 2bprA8 ILE 499 HG23 -0.10 0.03 -0.17 -0.04 0.93 0.65 2bprA8 ILE 499 HD13 0.08 -0.01 -0.02 -0.04 0.88 0.88 2bprA8 THR 500 H -0.02 0.17 0.01 -0.55 8.28 7.89 2bprA8 THR 500 HA 0.03 0.27 0.65 -0.75 4.39 4.59 2bprA8 THR 500 HB 0.05 -0.02 -0.01 -0.04 4.32 4.30 2bprA8 THR 500 HG23 0.08 0.01 -0.25 -0.04 1.22 1.02 2bprA8 ILE 501 H 0.03 0.48 0.05 -0.55 8.25 8.26 2bprA8 ILE 501 HA 0.04 0.12 0.71 -0.75 4.18 4.29 2bprA8 ILE 501 HB 0.04 -0.03 0.08 -0.04 1.89 1.93 2bprA8 ILE 501 HG12 0.04 0.00 -0.09 -0.04 1.49 1.40 2bprA8 ILE 501 HG13 0.06 0.09 -0.11 -0.04 1.21 1.21 2bprA8 ILE 501 HG23 0.03 0.06 -0.08 -0.04 0.93 0.91 2bprA8 ILE 501 HD13 0.08 0.01 -0.19 -0.04 0.88 0.74 2bprA8 LYS 502 H 0.03 0.16 0.19 -0.55 8.42 8.24 2bprA8 LYS 502 HA 0.02 0.09 0.53 -0.75 4.32 4.21 2bprA8 LYS 502 HB2 0.02 0.05 0.16 -0.04 1.87 2.06 2bprA8 LYS 502 HB3 0.02 0.02 0.12 -0.04 1.79 1.90 2bprA8 LYS 502 HG2 0.01 -0.19 -0.05 -0.04 1.46 1.20 2bprA8 LYS 502 HG3 0.02 0.06 0.11 -0.04 1.46 1.61 2bprA8 LYS 502 HD2 0.01 0.04 0.04 -0.04 1.69 1.74 2bprA8 LYS 502 HD3 0.01 0.02 0.04 -0.04 1.68 1.71 2bprA8 LYS 502 HE2 0.01 -0.02 0.01 -0.04 2.99 2.96 2bprA8 LYS 502 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 2bprA8 ALA 503 H 0.02 0.24 0.16 -0.55 8.40 8.28 2bprA8 ALA 503 HA 0.02 0.09 0.34 -0.75 4.34 4.03 2bprA8 ALA 503 HB3 0.02 0.00 -0.03 -0.04 1.41 1.36 2bprA8 SER 504 H 0.01 0.03 -0.17 -0.55 8.46 7.78 2bprA8 SER 504 HA 0.01 0.01 0.33 -0.75 4.49 4.09 2bprA8 SER 504 HB2 0.01 -0.01 -0.20 -0.04 3.95 3.71 2bprA8 SER 504 HB3 0.01 0.07 0.11 -0.04 3.93 4.08 2bprA8 SER 505 H 0.01 0.39 0.23 -0.55 8.46 8.54 2bprA8 SER 505 HA 0.00 -0.03 0.31 -0.75 4.49 4.01 2bprA8 SER 505 HB2 0.01 -0.05 -0.26 -0.04 3.95 3.60 2bprA8 SER 505 HB3 0.01 0.19 -0.17 -0.04 3.93 3.92 2bprA8 GLY 506 H 0.00 0.10 0.15 -0.55 8.43 8.13 2bprA8 GLY 506 HA2 0.00 0.01 0.38 -0.51 4.01 3.89 2bprA8 GLY 506 HA3 0.00 0.19 0.72 -0.51 4.01 4.42 2bprA8 LEU 507 H -0.00 0.10 0.19 -0.55 8.37 8.11 2bprA8 LEU 507 HA -0.00 0.19 0.83 -0.75 4.35 4.61 2bprA8 LEU 507 HB2 -0.00 0.00 0.00 -0.04 1.64 1.60 2bprA8 LEU 507 HB3 -0.00 0.01 -0.02 -0.04 1.64 1.58 2bprA8 LEU 507 HG -0.00 0.05 -0.10 -0.04 1.64 1.55 2bprA8 LEU 507 HD13 -0.00 -0.00 0.03 -0.04 0.93 0.91 2bprA8 LEU 507 HD23 -0.00 0.05 -0.42 -0.04 0.89 0.49 2bprA8 ASN 508 H -0.00 0.15 0.19 -0.55 8.53 8.31 2bprA8 ASN 508 HA -0.00 0.27 0.84 -0.75 4.76 5.12 2bprA8 ASN 508 HB2 -0.00 -0.03 -0.02 -0.04 2.88 2.79 2bprA8 ASN 508 HB3 -0.00 -0.06 0.12 -0.04 2.79 2.81 2bprA8 ASN 508 HD21 -0.00 -0.03 -0.09 -0.04 7.03 6.86 2bprA8 ASN 508 HD22 -0.00 0.09 -0.13 -0.04 7.74 7.65 2bprA8 GLU 509 H -0.00 0.28 0.15 -0.55 8.60 8.48 2bprA8 GLU 509 HA -0.01 0.16 0.36 -0.75 4.29 4.05 2bprA8 GLU 509 HB2 -0.01 0.07 0.20 -0.04 2.09 2.32 2bprA8 GLU 509 HB3 -0.00 0.03 0.16 -0.04 1.99 2.13 2bprA8 GLU 509 HG2 -0.00 -0.03 0.10 -0.04 2.34 2.36 2bprA8 GLU 509 HG3 -0.00 0.02 -0.16 -0.04 2.34 2.15 2bprA8 ASP 510 H -0.00 0.19 -0.44 -0.55 8.40 7.59 2bprA8 ASP 510 HA -0.01 -0.14 0.47 -0.75 4.63 4.20 2bprA8 ASP 510 HB2 -0.00 0.06 0.07 -0.04 2.71 2.80 2bprA8 ASP 510 HB3 -0.00 0.11 -0.05 -0.04 2.70 2.71 2bprA8 GLU 511 H -0.01 0.06 -0.15 -0.55 8.60 7.95 2bprA8 GLU 511 HA -0.00 0.24 0.78 -0.75 4.29 4.56 2bprA8 GLU 511 HB2 -0.01 0.14 0.23 -0.04 2.09 2.41 2bprA8 GLU 511 HB3 -0.01 0.11 0.11 -0.04 1.99 2.16 2bprA8 GLU 511 HG2 -0.00 -0.18 -0.06 -0.04 2.34 2.05 2bprA8 GLU 511 HG3 -0.00 -0.11 0.14 -0.04 2.34 2.33 2bprA8 ILE 512 H -0.01 0.07 0.10 -0.55 8.25 7.86 2bprA8 ILE 512 HA -0.01 0.45 0.59 -0.75 4.18 4.45 2bprA8 ILE 512 HB -0.01 -0.04 0.15 -0.04 1.89 1.95 2bprA8 ILE 512 HG12 -0.01 -0.06 -0.01 -0.04 1.49 1.37 2bprA8 ILE 512 HG13 -0.01 0.11 0.07 -0.04 1.21 1.33 2bprA8 ILE 512 HG23 -0.01 0.02 -0.16 -0.04 0.93 0.74 2bprA8 ILE 512 HD13 -0.01 -0.01 -0.03 -0.04 0.88 0.79 2bprA8 GLN 513 H -0.01 0.55 0.05 -0.55 8.47 8.52 2bprA8 GLN 513 HA -0.01 0.10 0.41 -0.75 4.36 4.11 2bprA8 GLN 513 HB2 -0.01 0.11 0.24 -0.04 2.15 2.45 2bprA8 GLN 513 HB3 -0.01 -0.03 0.23 -0.04 2.02 2.17 2bprA8 GLN 513 HG2 -0.00 -0.02 0.02 -0.04 2.40 2.35 2bprA8 GLN 513 HG3 -0.01 0.00 0.13 -0.04 2.39 2.47 2bprA8 GLN 513 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.89 2bprA8 GLN 513 HE22 -0.00 0.02 0.01 -0.04 7.69 7.67 2bprA8 LYS 514 H -0.01 -0.10 -1.10 -0.55 8.42 6.66 2bprA8 LYS 514 HA -0.00 0.08 0.61 -0.75 4.32 4.25 2bprA8 LYS 514 HB2 -0.00 0.17 0.26 -0.04 1.87 2.26 2bprA8 LYS 514 HB3 -0.00 -0.04 0.12 -0.04 1.79 1.83 2bprA8 LYS 514 HG2 -0.00 -0.06 0.01 -0.04 1.46 1.36 2bprA8 LYS 514 HG3 -0.00 -0.05 0.13 -0.04 1.46 1.50 2bprA8 LYS 514 HD2 -0.00 -0.01 0.06 -0.04 1.69 1.70 2bprA8 LYS 514 HD3 -0.00 -0.01 0.06 -0.04 1.68 1.69 2bprA8 LYS 514 HE2 -0.00 -0.02 0.03 -0.04 2.99 2.96 2bprA8 LYS 514 HE3 -0.00 -0.01 0.04 -0.04 2.99 2.97 2bprA8 MET 515 H -0.01 0.31 -0.52 -0.55 8.47 7.70 2bprA8 MET 515 HA -0.01 -0.03 0.77 -0.75 4.52 4.50 2bprA8 MET 515 HB2 -0.01 0.30 0.25 -0.04 2.15 2.66 2bprA8 MET 515 HB3 -0.01 -0.14 0.11 -0.04 2.03 1.95 2bprA8 MET 515 HG2 -0.01 -0.09 0.03 -0.04 2.63 2.53 2bprA8 MET 515 HG3 -0.01 0.09 0.04 -0.04 2.56 2.64 2bprA8 MET 515 HE3 -0.01 -0.03 -0.31 -0.04 2.10 1.71 2bprA8 VAL 516 H -0.01 0.04 -0.80 -0.55 8.24 6.93 2bprA8 VAL 516 HA -0.01 0.11 0.67 -0.75 4.13 4.15 2bprA8 VAL 516 HB -0.01 0.13 0.20 -0.04 2.12 2.41 2bprA8 VAL 516 HG13 -0.01 -0.01 -0.13 -0.04 0.97 0.79 2bprA8 VAL 516 HG23 -0.01 0.00 -0.07 -0.04 0.95 0.83 2bprA8 ARG 517 H -0.01 0.29 -0.27 -0.55 8.46 7.92 2bprA8 ARG 517 HA -0.00 0.15 0.78 -0.75 4.34 4.52 2bprA8 ARG 517 HB2 -0.00 0.02 0.14 -0.04 1.90 2.02 2bprA8 ARG 517 HB3 -0.00 0.05 0.23 -0.04 1.80 2.04 2bprA8 ARG 517 HG2 -0.00 0.01 -0.15 -0.04 1.67 1.49 2bprA8 ARG 517 HG3 -0.00 -0.00 0.03 -0.04 1.67 1.65 2bprA8 ARG 517 HD2 -0.00 0.01 0.04 -0.04 3.22 3.23 2bprA8 ARG 517 HD3 -0.00 0.00 0.00 -0.04 3.22 3.18 2bprA8 ASP 518 H -0.00 0.43 0.07 -0.55 8.40 8.35 2bprA8 ASP 518 HA -0.00 0.07 0.30 -0.75 4.63 4.24 2bprA8 ASP 518 HB2 -0.01 -0.02 0.20 -0.04 2.71 2.84 2bprA8 ASP 518 HB3 -0.00 0.02 0.06 -0.04 2.70 2.74 2bprA8 ALA 519 H -0.01 0.10 -0.16 -0.55 8.40 7.78 2bprA8 ALA 519 HA -0.01 0.05 0.56 -0.75 4.34 4.19 2bprA8 ALA 519 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 2bprA8 GLU 520 H -0.01 0.30 -0.49 -0.55 8.60 7.86 2bprA8 GLU 520 HA -0.01 0.20 0.36 -0.75 4.29 4.08 2bprA8 GLU 520 HB2 -0.01 -0.14 0.15 -0.04 2.09 2.05 2bprA8 GLU 520 HB3 -0.01 0.08 0.01 -0.04 1.99 2.03 2bprA8 GLU 520 HG2 -0.01 -0.03 -0.03 -0.04 2.34 2.23 2bprA8 GLU 520 HG3 -0.01 -0.04 0.06 -0.04 2.34 2.31 2bprA8 ALA 521 H -0.00 0.34 -0.10 -0.55 8.40 8.09 2bprA8 ALA 521 HA -0.00 0.02 0.52 -0.75 4.34 4.12 2bprA8 ALA 521 HB3 -0.00 0.05 0.13 -0.04 1.41 1.55 2bprA8 ASN 522 H -0.00 0.28 -0.25 -0.55 8.53 8.02 2bprA8 ASN 522 HA 0.01 0.04 0.49 -0.75 4.76 4.55 2bprA8 ASN 522 HB2 -0.01 0.08 0.10 -0.04 2.88 3.02 2bprA8 ASN 522 HB3 0.00 -0.07 0.12 -0.04 2.79 2.80 2bprA8 ASN 522 HD21 -0.00 -0.04 -0.04 -0.04 7.03 6.91 2bprA8 ASN 522 HD22 -0.00 -0.03 -0.07 -0.04 7.74 7.60 2bprA8 ALA 523 H -0.00 0.39 -0.63 -0.55 8.40 7.60 2bprA8 ALA 523 HA -0.00 -0.03 0.48 -0.75 4.34 4.03 2bprA8 ALA 523 HB3 -0.01 0.08 0.19 -0.04 1.41 1.62 2bprA8 GLU 524 H 0.01 0.51 -0.51 -0.55 8.60 8.07 2bprA8 GLU 524 HA 0.01 0.08 0.64 -0.75 4.29 4.26 2bprA8 GLU 524 HB2 0.01 0.14 0.12 -0.04 2.09 2.32 2bprA8 GLU 524 HB3 0.01 -0.05 0.09 -0.04 1.99 2.00 2bprA8 GLU 524 HG2 0.00 -0.04 0.04 -0.04 2.34 2.30 2bprA8 GLU 524 HG3 0.00 0.11 0.09 -0.04 2.34 2.51 2bprA8 ALA 525 H 0.03 0.43 -0.23 -0.55 8.40 8.09 2bprA8 ALA 525 HA 0.06 0.09 0.67 -0.75 4.34 4.40 2bprA8 ALA 525 HB3 0.08 0.06 0.15 -0.04 1.41 1.65 2bprA8 ASP 526 H 0.06 0.31 -0.19 -0.55 8.40 8.03 2bprA8 ASP 526 HA 0.25 0.01 0.44 -0.75 4.63 4.58 2bprA8 ASP 526 HB2 0.01 0.20 0.13 -0.04 2.71 3.01 2bprA8 ASP 526 HB3 0.01 -0.07 -0.04 -0.04 2.70 2.56 2bprA8 ARG 527 H 0.05 0.22 -0.72 -0.55 8.46 7.45 2bprA8 ARG 527 HA 0.02 0.06 0.59 -0.75 4.34 4.26 2bprA8 ARG 527 HB2 0.01 0.06 0.18 -0.04 1.90 2.10 2bprA8 ARG 527 HB3 0.01 0.21 0.14 -0.04 1.80 2.11 2bprA8 ARG 527 HG2 -0.01 -0.04 -0.03 -0.04 1.67 1.55 2bprA8 ARG 527 HG3 -0.00 -0.03 0.10 -0.04 1.67 1.69 2bprA8 ARG 527 HD2 -0.00 0.03 0.02 -0.04 3.22 3.22 2bprA8 ARG 527 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.16 2bprA8 LYS 528 H 0.04 0.37 -0.33 -0.55 8.42 7.94 2bprA8 LYS 528 HA -0.07 0.07 0.55 -0.75 4.32 4.12 2bprA8 LYS 528 HB2 -0.05 0.02 0.18 -0.04 1.87 1.98 2bprA8 LYS 528 HB3 -0.10 0.22 0.20 -0.04 1.79 2.07 2bprA8 LYS 528 HG2 -0.32 -0.03 -0.08 -0.04 1.46 0.99 2bprA8 LYS 528 HG3 -0.13 -0.02 0.09 -0.04 1.46 1.36 2bprA8 LYS 528 HD2 -0.08 0.00 0.04 -0.04 1.69 1.62 2bprA8 LYS 528 HD3 -0.16 0.02 0.02 -0.04 1.68 1.52 2bprA8 LYS 528 HE2 -0.10 -0.00 -0.00 -0.04 2.99 2.85 2bprA8 LYS 528 HE3 -0.20 -0.01 -0.02 -0.04 2.99 2.72 2bprA8 PHE 529 H 0.18 0.36 -0.22 -0.55 8.34 8.11 2bprA8 PHE 529 HA -0.02 0.08 0.53 -0.75 4.62 4.46 2bprA8 PHE 529 HB2 -0.02 0.08 0.10 -0.04 3.15 3.27 2bprA8 PHE 529 HB3 -0.02 -0.02 0.09 -0.04 3.06 3.08 2bprA8 PHE 529 HD2 -0.01 0.08 -0.02 -0.04 7.28 7.30 2bprA8 PHE 529 HE2 0.00 0.00 -0.03 -0.04 7.38 7.31 2bprA8 PHE 529 HZ 0.00 -0.00 -0.02 -0.04 7.32 7.25 2bprA8 GLU 530 H 0.05 0.26 -0.78 -0.55 8.60 7.59 2bprA8 GLU 530 HA 0.00 -0.05 0.73 -0.75 4.29 4.22 2bprA8 GLU 530 HB2 0.02 0.16 0.22 -0.04 2.09 2.45 2bprA8 GLU 530 HB3 0.00 0.23 0.25 -0.04 1.99 2.43 2bprA8 GLU 530 HG2 -0.02 0.01 0.09 -0.04 2.34 2.38 2bprA8 GLU 530 HG3 -0.02 -0.26 0.26 -0.04 2.34 2.28 2bprA8 GLU 531 H -0.03 0.36 -0.27 -0.55 8.60 8.12 2bprA8 GLU 531 HA -0.04 0.10 0.57 -0.75 4.29 4.16 2bprA8 GLU 531 HB2 -0.04 0.01 0.13 -0.04 2.09 2.15 2bprA8 GLU 531 HB3 -0.07 0.20 0.18 -0.04 1.99 2.25 2bprA8 GLU 531 HG2 -0.05 -0.02 -0.00 -0.04 2.34 2.23 2bprA8 GLU 531 HG3 -0.05 0.01 -0.14 -0.04 2.34 2.12 2bprA8 LEU 532 H -0.05 0.23 -0.28 -0.55 8.37 7.73 2bprA8 LEU 532 HA -0.04 0.09 0.39 -0.75 4.35 4.05 2bprA8 LEU 532 HB2 -0.10 0.02 0.08 -0.04 1.64 1.60 2bprA8 LEU 532 HB3 0.06 0.14 0.05 -0.04 1.64 1.86 2bprA8 LEU 532 HG 0.05 -0.01 -0.04 -0.04 1.64 1.60 2bprA8 LEU 532 HD13 -0.02 -0.01 -0.01 -0.04 0.93 0.85 2bprA8 LEU 532 HD23 0.16 -0.01 -0.03 -0.04 0.89 0.97 2bprA8 VAL 533 H -0.04 0.02 -0.74 -0.55 8.24 6.93 2bprA8 VAL 533 HA -0.19 0.05 0.54 -0.75 4.13 3.77 2bprA8 VAL 533 HB -0.08 -0.06 0.26 -0.04 2.12 2.19 2bprA8 VAL 533 HG13 -0.14 -0.07 -0.02 -0.04 0.97 0.70 2bprA8 VAL 533 HG23 0.02 0.03 -0.16 -0.04 0.95 0.79 2bprA8 GLN 534 H -0.15 -0.19 0.13 -0.55 8.47 7.71 2bprA8 GLN 534 HA -0.12 0.15 0.34 -0.75 4.36 3.97 2bprA8 GLN 534 HB2 -0.49 0.13 -0.28 -0.04 2.15 1.46 2bprA8 GLN 534 HB3 -0.16 -0.16 -0.42 -0.04 2.02 1.24 2bprA8 GLN 534 HG2 0.04 -0.07 -0.07 -0.04 2.40 2.26 2bprA8 GLN 534 HG3 -0.02 0.09 0.03 -0.04 2.39 2.44 2bprA8 GLN 534 HE21 -0.00 0.01 0.06 -0.04 6.97 7.00 2bprA8 GLN 534 HE22 0.01 -0.02 0.03 -0.04 7.69 7.67 2bprA8 THR 535 H -0.11 -0.69 0.24 -0.55 8.28 7.17 2bprA8 THR 535 HA -0.04 -0.22 0.51 -0.75 4.39 3.89 2bprA8 THR 535 HB -0.04 0.14 -0.06 -0.04 4.32 4.32 2bprA8 THR 535 HG23 -0.02 0.03 0.01 -0.04 1.22 1.20 2bprA8 ARG 536 H -0.02 -0.03 0.11 -0.55 8.46 7.96 2bprA8 ARG 536 HA -0.00 -0.14 0.37 -0.75 4.34 3.81 2bprA8 ARG 536 HB2 -0.01 0.25 -0.11 -0.04 1.90 2.00 2bprA8 ARG 536 HB3 -0.00 0.03 0.02 -0.04 1.80 1.80 2bprA8 ARG 536 HG2 -0.01 -0.05 0.03 -0.04 1.67 1.60 2bprA8 ARG 536 HG3 -0.01 -0.06 -0.10 -0.04 1.67 1.46 2bprA8 ARG 536 HD2 -0.00 0.02 -0.03 -0.04 3.22 3.16 2bprA8 ARG 536 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.14 2bprA8 ASN 537 H 0.01 -0.12 0.05 -0.55 8.53 7.92 2bprA8 ASN 537 HA 0.03 0.31 0.74 -0.75 4.76 5.09 2bprA8 ASN 537 HB2 0.06 0.14 -0.24 -0.04 2.88 2.80 2bprA8 ASN 537 HB3 0.09 -0.20 0.02 -0.04 2.79 2.65 2bprA8 ASN 537 HD21 0.07 0.11 -0.04 -0.04 7.03 7.13 2bprA8 ASN 537 HD22 0.07 -0.00 -0.05 -0.04 7.74 7.72 2bprA8 GLN 538 H 0.03 -0.07 0.12 -0.55 8.47 8.01 2bprA8 GLN 538 HA 0.02 0.00 0.29 -0.75 4.36 3.92 2bprA8 GLN 538 HB2 0.01 -0.11 -0.15 -0.04 2.15 1.85 2bprA8 GLN 538 HB3 0.01 0.24 0.03 -0.04 2.02 2.25 2bprA8 GLN 538 HG2 0.00 0.03 0.05 -0.04 2.40 2.45 2bprA8 GLN 538 HG3 0.00 -0.04 -0.01 -0.04 2.39 2.31 2bprA8 GLN 538 HE21 0.00 0.01 0.03 -0.04 6.97 6.97 2bprA8 GLN 538 HE22 -0.00 0.00 -0.00 -0.04 7.69 7.65 2bprA8 GLY 539 H 0.04 -0.02 -0.08 -0.55 8.43 7.83 2bprA8 GLY 539 HA2 0.00 0.17 0.82 -0.51 4.01 4.50 2bprA8 GLY 539 HA3 0.03 0.02 0.21 -0.51 4.01 3.75 2bprA8 ASP 540 H -0.05 0.14 0.16 -0.55 8.40 8.09 2bprA8 ASP 540 HA -0.01 0.13 0.58 -0.75 4.63 4.58 2bprA8 ASP 540 HB2 -0.31 0.02 0.11 -0.04 2.71 2.49 2bprA8 ASP 540 HB3 -0.11 0.02 0.10 -0.04 2.70 2.67 2bprA8 HIS 541 H 0.06 0.15 0.11 -0.55 8.41 8.18 2bprA8 HIS 541 HA 0.11 0.09 0.43 -0.75 4.63 4.50 2bprA8 HIS 541 HB2 0.03 0.09 0.21 -0.04 3.26 3.56 2bprA8 HIS 541 HB3 0.03 -0.00 -0.02 -0.04 3.20 3.16 2bprA8 HIS 541 HD2 0.01 0.02 -0.07 -0.04 6.97 6.88 2bprA8 HIS 541 HE1 -0.03 -0.00 0.03 -0.04 7.75 7.70 2bprA8 LEU 542 H 0.13 0.53 -0.11 -0.55 8.37 8.37 2bprA8 LEU 542 HA 0.02 -0.02 0.21 -0.75 4.35 3.82 2bprA8 LEU 542 HB2 0.03 0.10 -0.00 -0.04 1.64 1.72 2bprA8 LEU 542 HB3 -0.06 -0.09 -0.13 -0.04 1.64 1.32 2bprA8 LEU 542 HG -0.06 -0.04 -0.07 -0.04 1.64 1.43 2bprA8 LEU 542 HD13 0.04 0.01 -0.02 -0.04 0.93 0.92 2bprA8 LEU 542 HD23 -0.02 0.01 -0.00 -0.04 0.89 0.84 2bprA8 LEU 543 H -0.08 -0.02 -0.16 -0.55 8.37 7.56 2bprA8 LEU 543 HA 0.02 0.05 0.66 -0.75 4.35 4.32 2bprA8 LEU 543 HB2 0.05 0.12 -0.38 -0.04 1.64 1.39 2bprA8 LEU 543 HB3 0.00 0.16 0.23 -0.04 1.64 2.00 2bprA8 LEU 543 HG -0.05 -0.05 0.10 -0.04 1.64 1.59 2bprA8 LEU 543 HD13 -0.32 0.00 -0.02 -0.04 0.93 0.56 2bprA8 LEU 543 HD23 -0.05 0.04 -0.07 -0.04 0.89 0.76 2bprA8 HIS 544 H 0.10 0.13 0.11 -0.55 8.41 8.21 2bprA8 HIS 544 HA 0.02 -0.22 0.64 -0.75 4.63 4.32 2bprA8 HIS 544 HB2 0.01 -0.07 0.20 -0.04 3.26 3.36 2bprA8 HIS 544 HB3 0.02 0.17 0.07 -0.04 3.20 3.43 2bprA8 HIS 544 HD2 0.01 -0.10 0.01 -0.04 6.97 6.85 2bprA8 HIS 544 HE1 0.02 0.09 -0.07 -0.04 7.75 7.75 2bprA8 SER 545 H 0.07 0.05 0.31 -0.55 8.46 8.35 2bprA8 SER 545 HA 0.06 0.11 0.66 -0.75 4.49 4.57 2bprA8 SER 545 HB2 0.03 0.24 0.21 -0.04 3.95 4.39 2bprA8 SER 545 HB3 0.02 -0.21 0.04 -0.04 3.93 3.74 2bprA8 THR 546 H 0.07 0.28 0.11 -0.55 8.28 8.19 2bprA8 THR 546 HA 0.05 0.08 0.55 -0.75 4.39 4.31 2bprA8 THR 546 HB 0.06 0.08 -0.19 -0.04 4.32 4.23 2bprA8 THR 546 HG23 0.08 0.01 -0.12 -0.04 1.22 1.16 2bprA8 ARG 547 H 0.05 0.20 -0.01 -0.55 8.46 8.14 2bprA8 ARG 547 HA 0.08 0.10 0.64 -0.75 4.34 4.40 2bprA8 ARG 547 HB2 0.04 0.06 -0.30 -0.04 1.90 1.66 2bprA8 ARG 547 HB3 0.04 -0.04 -0.08 -0.04 1.80 1.68 2bprA8 ARG 547 HG2 0.02 -0.03 -0.14 -0.04 1.67 1.48 2bprA8 ARG 547 HG3 0.04 0.10 -0.32 -0.04 1.67 1.44 2bprA8 ARG 547 HD2 0.08 -0.03 0.07 -0.04 3.22 3.29 2bprA8 ARG 547 HD3 0.04 0.00 0.01 -0.04 3.22 3.23 2bprA8 LYS 548 H 0.06 0.14 0.07 -0.55 8.42 8.13 2bprA8 LYS 548 HA 0.03 0.08 0.57 -0.75 4.32 4.25 2bprA8 LYS 548 HB2 0.03 0.01 0.08 -0.04 1.87 1.95 2bprA8 LYS 548 HB3 0.02 0.02 -0.04 -0.04 1.79 1.75 2bprA8 LYS 548 HG2 0.02 0.03 -0.03 -0.04 1.46 1.44 2bprA8 LYS 548 HG3 0.03 -0.05 -0.04 -0.04 1.46 1.37 2bprA8 LYS 548 HD2 0.02 0.02 -0.03 -0.04 1.69 1.66 2bprA8 LYS 548 HD3 0.02 0.00 -0.02 -0.04 1.68 1.64 2bprA8 LYS 548 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 2bprA8 LYS 548 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 2bprA8 GLN 549 H 0.02 0.17 0.10 -0.55 8.47 8.22 2bprA8 GLN 549 HA 0.02 0.11 0.83 -0.75 4.36 4.57 2bprA8 GLN 549 HB2 0.02 -0.03 0.13 -0.04 2.15 2.23 2bprA8 GLN 549 HB3 0.02 0.07 0.02 -0.04 2.02 2.09 2bprA8 GLN 549 HG2 0.03 0.04 -0.14 -0.04 2.40 2.28 2bprA8 GLN 549 HG3 0.03 0.06 -0.49 -0.04 2.39 1.95 2bprA8 GLN 549 HE21 0.03 0.01 -0.05 -0.04 6.97 6.92 2bprA8 GLN 549 HE22 0.04 -0.02 -0.03 -0.04 7.69 7.64 2bprA8 VAL 550 H 0.02 0.12 0.03 -0.55 8.24 7.86 2bprA8 VAL 550 HA 0.01 0.12 0.54 -0.75 4.13 4.05 2bprA8 VAL 550 HB 0.01 -0.00 0.08 -0.04 2.12 2.16 2bprA8 VAL 550 HG13 0.01 0.01 -0.03 -0.04 0.97 0.91 2bprA8 VAL 550 HG23 0.01 0.01 -0.06 -0.04 0.95 0.86 2bprA8 GLU 551 H 0.01 0.19 0.16 -0.55 8.60 8.41 2bprA8 GLU 551 HA 0.01 0.08 0.54 -0.75 4.29 4.16 2bprA8 GLU 551 HB2 0.01 -0.02 -0.00 -0.04 2.09 2.03 2bprA8 GLU 551 HB3 0.01 0.18 -0.22 -0.04 1.99 1.93 2bprA8 GLU 551 HG2 0.01 -0.02 -0.04 -0.04 2.34 2.25 2bprA8 GLU 551 HG3 0.01 -0.03 -0.06 -0.04 2.34 2.22 2bprA8 GLU 552 H 0.01 0.25 0.09 -0.55 8.60 8.40 2bprA8 GLU 552 HA 0.01 0.10 0.62 -0.75 4.29 4.26 2bprA8 GLU 552 HB2 0.01 0.09 -0.23 -0.04 2.09 1.92 2bprA8 GLU 552 HB3 0.01 -0.02 -0.02 -0.04 1.99 1.92 2bprA8 GLU 552 HG2 0.00 -0.00 -0.04 -0.04 2.34 2.26 2bprA8 GLU 552 HG3 0.00 -0.03 -0.18 -0.04 2.34 2.09 2bprA8 ALA 553 H 0.00 0.23 0.04 -0.55 8.40 8.12 2bprA8 ALA 553 HA 0.00 0.17 0.40 -0.75 4.34 4.16 2bprA8 ALA 553 HB3 0.00 0.04 -0.08 -0.04 1.41 1.34