============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 14 1.000 6.685 31.624 -0.249 -99.200 -91.000 HIS 53 0.900 8.169 54.084 -7.614 -99.200 -91.000 HIS 66 0.900 -9.524 53.030 -21.149 -99.200 -91.000 PHE 99 1.000 0.749 67.161 -1.187 -99.200 -91.000 TRP 164 1.040 -1.601 46.558 7.619 -99.200 -91.000 TRP6 164 1.020 -0.828 44.450 8.359 -99.200 -91.000 HIS 186 0.900 15.979 51.694 2.181 -99.200 -91.000 PHE 203 1.000 12.504 38.029 2.612 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b8eA1 ASP 410 HA 0.00 -0.07 0.21 -0.75 4.63 4.02 2b8eA1 ALA 411 H 0.00 0.16 0.13 -0.55 8.40 8.14 2b8eA1 ALA 411 HA 0.00 0.15 0.45 -0.75 4.34 4.19 2b8eA1 ALA 411 HB3 0.00 0.01 0.08 -0.04 1.41 1.45 2b8eA1 LEU 412 H 0.00 0.10 -0.00 -0.55 8.37 7.92 2b8eA1 LEU 412 HA 0.00 0.15 0.42 -0.75 4.35 4.17 2b8eA1 LEU 412 HB2 0.00 -0.04 0.02 -0.04 1.64 1.58 2b8eA1 LEU 412 HB3 0.00 0.11 0.04 -0.04 1.64 1.75 2b8eA1 LEU 412 HG 0.00 -0.09 0.06 -0.04 1.64 1.56 2b8eA1 LEU 412 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 2b8eA1 LEU 412 HD23 0.00 0.03 -0.04 -0.04 0.89 0.85 2b8eA1 GLU 413 H 0.00 0.00 -0.55 -0.55 8.60 7.50 2b8eA1 GLU 413 HA 0.00 0.08 0.42 -0.75 4.29 4.04 2b8eA1 VAL 414 H -0.00 0.53 -0.07 -0.55 8.24 8.14 2b8eA1 VAL 414 HA -0.00 0.01 0.35 -0.75 4.13 3.73 2b8eA1 VAL 414 HB -0.00 0.10 0.13 -0.04 2.12 2.31 2b8eA1 VAL 414 HG13 -0.00 0.04 -0.25 -0.04 0.97 0.72 2b8eA1 VAL 414 HG23 -0.00 0.09 0.10 -0.04 0.95 1.09 2b8eA1 ALA 415 H -0.00 0.36 -0.30 -0.55 8.40 7.91 2b8eA1 ALA 415 HA -0.01 -0.06 0.29 -0.75 4.34 3.81 2b8eA1 ALA 415 HB3 -0.00 0.06 0.07 -0.04 1.41 1.49 2b8eA1 GLU 416 H -0.00 0.31 -0.36 -0.55 8.60 8.00 2b8eA1 GLU 416 HA -0.00 0.07 0.37 -0.75 4.29 3.97 2b8eA1 LYS 417 H -0.00 0.47 -0.41 -0.55 8.42 7.92 2b8eA1 LYS 417 HA 0.00 0.13 0.75 -0.75 4.32 4.45 2b8eA1 VAL 418 H -0.00 0.49 -0.15 -0.55 8.24 8.03 2b8eA1 VAL 418 HA -0.00 -0.12 0.40 -0.75 4.13 3.66 2b8eA1 VAL 418 HB -0.01 0.20 0.10 -0.04 2.12 2.38 2b8eA1 VAL 418 HG13 -0.02 -0.02 -0.23 -0.04 0.97 0.65 2b8eA1 VAL 418 HG23 -0.01 -0.01 -0.16 -0.04 0.95 0.73 2b8eA1 THR 419 H -0.00 0.28 0.45 -0.55 8.28 8.46 2b8eA1 THR 419 HA 0.00 0.29 0.97 -0.75 4.39 4.90 2b8eA1 THR 419 HB 0.01 -0.01 0.18 -0.04 4.32 4.46 2b8eA1 THR 419 HG23 0.00 0.08 0.04 -0.04 1.22 1.29 2b8eA1 ALA 420 H -0.01 0.38 0.30 -0.55 8.40 8.52 2b8eA1 ALA 420 HA -0.01 0.36 0.87 -0.75 4.34 4.81 2b8eA1 ALA 420 HB3 0.01 -0.02 -0.11 -0.04 1.41 1.24 2b8eA1 VAL 421 H -0.04 0.68 0.28 -0.55 8.24 8.61 2b8eA1 VAL 421 HA -0.15 0.23 1.05 -0.75 4.13 4.51 2b8eA1 VAL 421 HB -0.12 -0.00 0.09 -0.04 2.12 2.05 2b8eA1 VAL 421 HG13 -0.65 -0.03 -0.24 -0.04 0.97 0.01 2b8eA1 VAL 421 HG23 -0.08 0.01 -0.16 -0.04 0.95 0.68 2b8eA1 ILE 422 H -0.21 0.80 0.37 -0.55 8.25 8.65 2b8eA1 ILE 422 HA -0.10 0.14 0.97 -0.75 4.18 4.44 2b8eA1 ILE 422 HB 0.02 -0.07 0.03 -0.04 1.89 1.83 2b8eA1 ILE 422 HG12 0.01 0.06 -0.25 -0.04 1.49 1.26 2b8eA1 ILE 422 HG13 0.07 -0.02 -0.17 -0.04 1.21 1.05 2b8eA1 ILE 422 HG23 0.01 -0.02 -0.42 -0.04 0.93 0.46 2b8eA1 ILE 422 HD13 0.01 0.03 -0.30 -0.04 0.88 0.59 2b8eA1 PHE 423 H 0.04 0.56 0.33 -0.55 8.34 8.71 2b8eA1 PHE 423 HA -0.31 0.16 0.93 -0.75 4.62 4.64 2b8eA1 PHE 423 HB2 -0.10 0.03 0.13 -0.04 3.15 3.16 2b8eA1 PHE 423 HB3 -0.13 0.01 -0.07 -0.04 3.06 2.82 2b8eA1 PHE 423 HD2 -0.09 0.12 -0.02 -0.04 7.28 7.25 2b8eA1 PHE 423 HE2 -0.05 -0.01 -0.09 -0.04 7.38 7.20 2b8eA1 PHE 423 HZ -0.04 0.01 -0.14 -0.04 7.32 7.12 2b8eA1 ASP 424 H -0.31 0.74 0.41 -0.55 8.40 8.69 2b8eA1 ASP 424 HA -0.05 0.19 0.71 -0.75 4.63 4.73 2b8eA1 ASP 424 HB2 -0.20 0.02 0.13 -0.04 2.71 2.62 2b8eA1 ASP 424 HB3 -0.03 -0.08 0.17 -0.04 2.70 2.72 2b8eA1 LYS 425 H -0.01 0.56 0.36 -0.55 8.42 8.78 2b8eA1 LYS 425 HA -0.02 0.11 0.36 -0.75 4.32 4.02 2b8eA1 LYS 425 HB2 -0.04 0.23 0.13 -0.04 1.87 2.15 2b8eA1 LYS 425 HB3 -0.03 -0.23 0.27 -0.04 1.79 1.76 2b8eA1 LYS 425 HG2 -0.04 -0.08 -0.15 -0.04 1.46 1.15 2b8eA1 LYS 425 HG3 -0.04 0.09 -0.04 -0.04 1.46 1.43 2b8eA1 LYS 425 HD2 -0.05 -0.10 0.01 -0.04 1.69 1.50 2b8eA1 LYS 425 HD3 -0.04 -0.08 -0.08 -0.04 1.68 1.44 2b8eA1 LYS 425 HE2 -0.04 0.05 -0.08 -0.04 2.99 2.88 2b8eA1 LYS 425 HE3 -0.04 0.06 -0.07 -0.04 2.99 2.90 2b8eA1 THR 426 H -0.02 0.09 0.10 -0.55 8.28 7.91 2b8eA1 THR 426 HA -0.02 0.02 0.54 -0.75 4.39 4.17 2b8eA1 THR 426 HB -0.02 0.02 0.14 -0.04 4.32 4.42 2b8eA1 THR 426 HG23 -0.02 0.02 -0.04 -0.04 1.22 1.14 2b8eA1 GLY 427 H -0.02 0.08 0.26 -0.55 8.43 8.20 2b8eA1 GLY 427 HA2 -0.01 0.07 0.42 -0.51 4.01 3.97 2b8eA1 GLY 427 HA3 -0.01 0.08 0.51 -0.51 4.01 4.09 2b8eA1 THR 428 H -0.02 0.06 -0.56 -0.55 8.28 7.21 2b8eA1 THR 428 HA 0.00 0.19 0.84 -0.75 4.39 4.67 2b8eA1 THR 428 HB 0.00 0.46 0.08 -0.04 4.32 4.82 2b8eA1 THR 428 HG23 0.09 0.02 -0.17 -0.04 1.22 1.12 2b8eA1 LEU 429 H -0.04 0.44 0.28 -0.55 8.37 8.50 2b8eA1 LEU 429 HA -0.16 0.16 0.88 -0.75 4.35 4.48 2b8eA1 LEU 429 HB2 -0.07 0.09 0.21 -0.04 1.64 1.83 2b8eA1 LEU 429 HB3 -0.12 -0.08 0.05 -0.04 1.64 1.44 2b8eA1 LEU 429 HG -0.12 0.05 -0.14 -0.04 1.64 1.39 2b8eA1 LEU 429 HD13 -0.07 0.00 -0.10 -0.04 0.93 0.72 2b8eA1 LEU 429 HD23 -0.63 0.00 0.01 -0.04 0.89 0.24 2b8eA1 THR 430 H -0.04 0.10 0.23 -0.55 8.28 8.02 2b8eA1 THR 430 HA -0.04 0.21 1.01 -0.75 4.39 4.81 2b8eA1 THR 430 HB -0.03 0.06 -0.16 -0.04 4.32 4.15 2b8eA1 THR 430 HG23 -0.04 0.03 -0.15 -0.04 1.22 1.02 2b8eA1 LYS 431 H -0.03 0.65 0.08 -0.55 8.42 8.57 2b8eA1 LYS 431 HA -0.02 0.15 0.41 -0.75 4.32 4.11 2b8eA1 GLY 432 H -0.02 0.07 -1.03 -0.55 8.43 6.91 2b8eA1 GLY 432 HA2 -0.01 -0.11 0.23 -0.51 4.01 3.61 2b8eA1 GLY 432 HA3 -0.01 0.08 0.27 -0.51 4.01 3.84 2b8eA1 LYS 433 H -0.01 0.05 -0.65 -0.55 8.42 7.25 2b8eA1 LYS 433 HA -0.00 0.25 0.97 -0.75 4.32 4.78 2b8eA1 PRO 434 HA -0.01 0.22 0.58 -0.51 4.44 4.72 2b8eA1 PRO 434 HB2 -0.00 -0.01 -0.20 -0.04 2.28 2.04 2b8eA1 PRO 434 HB3 -0.01 -0.09 -0.14 -0.04 2.02 1.74 2b8eA1 PRO 434 HG2 0.00 0.10 0.08 -0.04 2.03 2.17 2b8eA1 PRO 434 HG3 0.00 -0.14 -0.10 -0.04 2.03 1.76 2b8eA1 PRO 434 HD2 -0.00 0.26 0.23 -0.04 3.68 4.14 2b8eA1 PRO 434 HD3 -0.01 0.00 -0.32 -0.04 3.65 3.28 2b8eA1 GLU 435 H -0.01 0.54 0.38 -0.55 8.60 8.98 2b8eA1 GLU 435 HA -0.00 0.18 1.00 -0.75 4.29 4.71 2b8eA1 GLU 435 HB2 -0.00 -0.05 0.06 -0.04 2.09 2.06 2b8eA1 GLU 435 HB3 0.00 0.11 0.00 -0.04 1.99 2.06 2b8eA1 GLU 435 HG2 -0.00 0.06 -0.14 -0.04 2.34 2.22 2b8eA1 GLU 435 HG3 -0.00 0.10 -0.18 -0.04 2.34 2.22 2b8eA1 VAL 436 H -0.01 0.21 0.13 -0.55 8.24 8.03 2b8eA1 VAL 436 HA -0.01 0.11 0.59 -0.75 4.13 4.06 2b8eA1 VAL 436 HB -0.02 0.01 0.14 -0.04 2.12 2.21 2b8eA1 VAL 436 HG13 -0.03 0.00 -0.18 -0.04 0.97 0.72 2b8eA1 VAL 436 HG23 -0.03 0.02 -0.11 -0.04 0.95 0.79 2b8eA1 THR 437 H -0.01 0.58 0.35 -0.55 8.28 8.65 2b8eA1 THR 437 HA 0.00 0.25 0.98 -0.75 4.39 4.87 2b8eA1 THR 437 HB 0.00 0.01 0.03 -0.04 4.32 4.32 2b8eA1 THR 437 HG23 -0.00 0.03 -0.12 -0.04 1.22 1.09 2b8eA1 ASP 438 H -0.01 0.24 0.21 -0.55 8.40 8.30 2b8eA1 ASP 438 HA 0.01 0.18 0.72 -0.75 4.63 4.78 2b8eA1 ASP 438 HB2 0.00 -0.14 -0.03 -0.04 2.71 2.50 2b8eA1 ASP 438 HB3 0.00 0.05 -0.10 -0.04 2.70 2.61 2b8eA1 LEU 439 H 0.01 0.29 0.13 -0.55 8.37 8.26 2b8eA1 LEU 439 HA -0.02 0.18 0.95 -0.75 4.35 4.71 2b8eA1 LEU 439 HB2 0.01 0.02 0.14 -0.04 1.64 1.77 2b8eA1 LEU 439 HB3 -0.01 -0.04 0.03 -0.04 1.64 1.58 2b8eA1 LEU 439 HG -0.03 -0.04 -0.27 -0.04 1.64 1.26 2b8eA1 LEU 439 HD13 -0.12 0.01 -0.09 -0.04 0.93 0.69 2b8eA1 LEU 439 HD23 -0.08 0.03 -0.02 -0.04 0.89 0.77 2b8eA1 VAL 440 H -0.01 0.63 0.17 -0.55 8.24 8.48 2b8eA1 VAL 440 HA 0.00 0.26 0.97 -0.75 4.13 4.61 2b8eA1 VAL 440 HB 0.00 -0.10 0.16 -0.04 2.12 2.14 2b8eA1 VAL 440 HG13 0.00 0.00 -0.05 -0.04 0.97 0.89 2b8eA1 VAL 440 HG23 0.00 0.01 -0.30 -0.04 0.95 0.62 2b8eA1 PRO 441 HA -0.00 0.12 0.59 -0.51 4.44 4.64 2b8eA1 PRO 441 HB2 0.00 -0.18 -0.25 -0.04 2.28 1.82 2b8eA1 PRO 441 HB3 0.00 0.05 -0.22 -0.04 2.02 1.81 2b8eA1 PRO 441 HG2 0.01 0.08 0.01 -0.04 2.03 2.08 2b8eA1 PRO 441 HG3 0.01 -0.02 -0.05 -0.04 2.03 1.93 2b8eA1 PRO 441 HD2 0.01 0.29 0.04 -0.04 3.68 3.98 2b8eA1 PRO 441 HD3 0.00 0.06 -0.22 -0.04 3.65 3.45 2b8eA1 LEU 442 H -0.00 0.69 0.46 -0.55 8.37 8.97 2b8eA1 LEU 442 HA 0.00 0.19 0.87 -0.75 4.35 4.66 2b8eA1 LEU 442 HB2 0.00 0.13 -0.13 -0.04 1.64 1.60 2b8eA1 LEU 442 HB3 0.00 -0.03 0.04 -0.04 1.64 1.61 2b8eA1 LEU 442 HG 0.00 0.07 -0.18 -0.04 1.64 1.49 2b8eA1 LEU 442 HD13 0.00 -0.03 -0.15 -0.04 0.93 0.71 2b8eA1 LEU 442 HD23 0.00 0.03 -0.08 -0.04 0.89 0.80 2b8eA1 ASN 443 H 0.00 0.07 0.17 -0.55 8.53 8.22 2b8eA1 ASN 443 HA 0.00 0.28 0.88 -0.75 4.76 5.16 2b8eA1 ASN 443 HB2 -0.00 -0.05 0.18 -0.04 2.88 2.97 2b8eA1 ASN 443 HB3 0.00 0.03 0.23 -0.04 2.79 3.01 2b8eA1 ASN 443 HD21 -0.00 0.11 -0.00 -0.04 7.03 7.10 2b8eA1 ASN 443 HD22 -0.00 -0.07 0.07 -0.04 7.74 7.69 2b8eA1 GLY 444 H 0.00 0.15 -0.59 -0.55 8.43 7.44 2b8eA1 GLY 444 HA2 0.01 0.06 0.19 -0.51 4.01 3.75 2b8eA1 GLY 444 HA3 0.00 0.13 0.28 -0.51 4.01 3.91 2b8eA1 ASP 445 H 0.00 0.00 -0.62 -0.55 8.40 7.24 2b8eA1 ASP 445 HA 0.01 0.20 0.91 -0.75 4.63 5.00 2b8eA1 ASP 445 HB2 0.00 0.19 -0.10 -0.04 2.71 2.76 2b8eA1 ASP 445 HB3 0.00 -0.01 0.10 -0.04 2.70 2.75 2b8eA1 GLU 446 H 0.02 0.31 0.03 -0.55 8.60 8.40 2b8eA1 GLU 446 HA 0.01 0.04 0.40 -0.75 4.29 3.98 2b8eA1 GLU 446 HB2 0.03 0.08 0.07 -0.04 2.09 2.23 2b8eA1 GLU 446 HB3 0.04 0.02 0.13 -0.04 1.99 2.14 2b8eA1 GLU 446 HG2 0.05 0.02 -0.42 -0.04 2.34 1.95 2b8eA1 GLU 446 HG3 0.02 -0.05 -0.04 -0.04 2.34 2.23 2b8eA1 ARG 447 H 0.03 0.15 -0.05 -0.55 8.46 8.04 2b8eA1 ARG 447 HA 0.04 0.13 0.34 -0.75 4.34 4.10 2b8eA1 ARG 447 HB2 0.06 0.05 0.09 -0.04 1.90 2.06 2b8eA1 ARG 447 HB3 0.03 -0.04 0.02 -0.04 1.80 1.76 2b8eA1 ARG 447 HG2 0.02 -0.03 -0.20 -0.04 1.67 1.42 2b8eA1 ARG 447 HG3 0.06 0.08 0.01 -0.04 1.67 1.78 2b8eA1 ARG 447 HD2 0.04 0.02 0.00 -0.04 3.22 3.24 2b8eA1 ARG 447 HD3 0.02 -0.04 -0.03 -0.04 3.22 3.13 2b8eA1 GLU 448 H 0.01 0.09 -0.38 -0.55 8.60 7.77 2b8eA1 GLU 448 HA -0.00 0.09 0.38 -0.75 4.29 4.01 2b8eA1 GLU 448 HB2 0.00 -0.00 0.05 -0.04 2.09 2.09 2b8eA1 GLU 448 HB3 -0.00 0.10 0.04 -0.04 1.99 2.09 2b8eA1 GLU 448 HG2 -0.00 0.04 -0.02 -0.04 2.34 2.31 2b8eA1 GLU 448 HG3 -0.01 -0.02 -0.13 -0.04 2.34 2.15 2b8eA1 LEU 449 H -0.01 0.32 -0.28 -0.55 8.37 7.86 2b8eA1 LEU 449 HA -0.02 -0.01 0.29 -0.75 4.35 3.86 2b8eA1 LEU 449 HB2 -0.01 -0.06 0.02 -0.04 1.64 1.55 2b8eA1 LEU 449 HB3 -0.02 0.32 0.24 -0.04 1.64 2.14 2b8eA1 LEU 449 HG -0.03 0.06 -0.48 -0.04 1.64 1.15 2b8eA1 LEU 449 HD13 -0.02 -0.02 -0.29 -0.04 0.93 0.56 2b8eA1 LEU 449 HD23 -0.02 0.02 -0.22 -0.04 0.89 0.64 2b8eA1 LEU 450 H -0.04 0.57 -0.04 -0.55 8.37 8.31 2b8eA1 LEU 450 HA -0.06 -0.02 0.29 -0.75 4.35 3.81 2b8eA1 LEU 450 HB2 -0.14 -0.04 0.03 -0.04 1.64 1.45 2b8eA1 LEU 450 HB3 -0.09 0.10 0.03 -0.04 1.64 1.64 2b8eA1 LEU 450 HG -0.10 -0.00 -0.16 -0.04 1.64 1.34 2b8eA1 LEU 450 HD13 -0.12 -0.01 0.00 -0.04 0.93 0.77 2b8eA1 LEU 450 HD23 -0.43 0.00 -0.34 -0.04 0.89 0.09 2b8eA1 ARG 451 H -0.02 0.40 -0.45 -0.55 8.46 7.83 2b8eA1 ARG 451 HA -0.02 0.07 0.44 -0.75 4.34 4.08 2b8eA1 ARG 451 HB2 -0.01 0.04 0.04 -0.04 1.90 1.94 2b8eA1 ARG 451 HB3 -0.01 0.00 0.13 -0.04 1.80 1.88 2b8eA1 ARG 451 HG2 -0.01 -0.05 -0.34 -0.04 1.67 1.23 2b8eA1 ARG 451 HG3 -0.01 0.08 0.00 -0.04 1.67 1.70 2b8eA1 ARG 451 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.17 2b8eA1 ARG 451 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.13 2b8eA1 LEU 452 H -0.02 0.59 0.02 -0.55 8.37 8.41 2b8eA1 LEU 452 HA -0.02 0.03 0.45 -0.75 4.35 4.06 2b8eA1 LEU 452 HB2 -0.02 0.07 0.10 -0.04 1.64 1.74 2b8eA1 LEU 452 HB3 -0.03 -0.04 -0.03 -0.04 1.64 1.51 2b8eA1 LEU 452 HG -0.02 0.13 0.08 -0.04 1.64 1.80 2b8eA1 LEU 452 HD13 -0.02 -0.02 -0.09 -0.04 0.93 0.76 2b8eA1 LEU 452 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.80 2b8eA1 ALA 453 H -0.03 0.46 -0.23 -0.55 8.40 8.06 2b8eA1 ALA 453 HA -0.04 -0.00 0.26 -0.75 4.34 3.80 2b8eA1 ALA 453 HB3 -0.03 0.02 -0.05 -0.04 1.41 1.30 2b8eA1 ALA 454 H -0.03 0.47 -0.27 -0.55 8.40 8.02 2b8eA1 ALA 454 HA -0.03 -0.00 0.23 -0.75 4.34 3.78 2b8eA1 ALA 454 HB3 -0.03 0.04 0.03 -0.04 1.41 1.41 2b8eA1 ILE 455 H -0.03 0.40 -0.44 -0.55 8.25 7.64 2b8eA1 ILE 455 HA -0.02 0.12 0.35 -0.75 4.18 3.88 2b8eA1 ILE 455 HB -0.03 0.22 0.21 -0.04 1.89 2.25 2b8eA1 ILE 455 HG12 -0.02 -0.03 -0.00 -0.04 1.49 1.40 2b8eA1 ILE 455 HG13 -0.02 0.30 0.10 -0.04 1.21 1.55 2b8eA1 ILE 455 HG23 -0.02 -0.03 -0.26 -0.04 0.93 0.58 2b8eA1 ILE 455 HD13 -0.01 -0.04 -0.04 -0.04 0.88 0.74 2b8eA1 ALA 456 H -0.03 0.48 -0.05 -0.55 8.40 8.24 2b8eA1 ALA 456 HA -0.04 -0.02 0.36 -0.75 4.34 3.89 2b8eA1 ALA 456 HB3 -0.05 -0.00 -0.00 -0.04 1.41 1.31 2b8eA1 GLU 457 H -0.04 0.38 -0.71 -0.55 8.60 7.69 2b8eA1 GLU 457 HA -0.06 0.05 0.71 -0.75 4.29 4.23 2b8eA1 GLU 457 HB2 -0.03 0.12 0.01 -0.04 2.09 2.14 2b8eA1 GLU 457 HB3 -0.04 -0.14 0.13 -0.04 1.99 1.90 2b8eA1 GLU 457 HG2 -0.04 -0.00 -0.22 -0.04 2.34 2.04 2b8eA1 GLU 457 HG3 -0.03 -0.05 -0.13 -0.04 2.34 2.09 2b8eA1 ARG 458 H -0.03 0.45 -0.29 -0.55 8.46 8.04 2b8eA1 ARG 458 HA -0.02 0.07 0.55 -0.75 4.34 4.19 2b8eA1 ARG 459 H -0.04 0.15 -0.15 -0.55 8.46 7.87 2b8eA1 ARG 459 HA -0.02 0.20 0.73 -0.75 4.34 4.50 2b8eA1 ARG 459 HB2 -0.03 -0.01 0.08 -0.04 1.90 1.90 2b8eA1 ARG 459 HB3 -0.02 -0.03 0.18 -0.04 1.80 1.88 2b8eA1 ARG 459 HG2 -0.01 0.01 -0.04 -0.04 1.67 1.59 2b8eA1 ARG 459 HG3 -0.02 -0.04 -0.12 -0.04 1.67 1.44 2b8eA1 ARG 459 HD2 -0.01 0.08 0.03 -0.04 3.22 3.27 2b8eA1 ARG 459 HD3 -0.02 -0.02 -0.04 -0.04 3.22 3.10 2b8eA1 SER 460 H -0.05 0.48 -0.59 -0.55 8.46 7.75 2b8eA1 SER 460 HA -0.11 0.10 0.80 -0.75 4.49 4.52 2b8eA1 SER 460 HB2 -0.14 0.11 -0.04 -0.04 3.95 3.85 2b8eA1 SER 460 HB3 -0.39 -0.18 -0.01 -0.04 3.93 3.30 2b8eA1 GLU 461 H -0.01 0.11 0.10 -0.55 8.60 8.26 2b8eA1 GLU 461 HA 0.02 0.25 0.61 -0.75 4.29 4.41 2b8eA1 HIS 462 H 0.08 -0.01 -0.14 -0.55 8.41 7.80 2b8eA1 HIS 462 HA -0.01 0.12 0.36 -0.75 4.63 4.35 2b8eA1 HIS 462 HB2 -0.01 -0.07 -0.01 -0.04 3.26 3.13 2b8eA1 HIS 462 HB3 -0.01 -0.02 0.06 -0.04 3.20 3.19 2b8eA1 HIS 462 HD2 -0.00 -0.02 -0.03 -0.04 6.97 6.87 2b8eA1 HIS 462 HE1 0.00 0.06 0.02 -0.04 7.75 7.79 2b8eA1 PRO 463 HA 0.03 0.19 0.47 -0.51 4.44 4.61 2b8eA1 PRO 463 HB2 0.01 0.04 -0.02 -0.04 2.28 2.26 2b8eA1 PRO 463 HB3 0.01 0.14 0.15 -0.04 2.02 2.27 2b8eA1 PRO 463 HG2 0.02 -0.12 0.09 -0.04 2.03 1.98 2b8eA1 PRO 463 HG3 -0.01 0.05 0.08 -0.04 2.03 2.12 2b8eA1 PRO 463 HD2 0.03 0.02 0.22 -0.04 3.68 3.91 2b8eA1 PRO 463 HD3 0.01 0.22 0.21 -0.04 3.65 4.06 2b8eA1 ILE 464 H 0.05 0.09 -0.17 -0.55 8.25 7.67 2b8eA1 ILE 464 HA 0.01 0.08 0.29 -0.75 4.18 3.80 2b8eA1 ILE 464 HB 0.02 -0.02 -0.01 -0.04 1.89 1.83 2b8eA1 ILE 464 HG12 0.00 -0.00 -0.09 -0.04 1.49 1.36 2b8eA1 ILE 464 HG13 0.01 -0.01 -0.14 -0.04 1.21 1.03 2b8eA1 ILE 464 HG23 0.06 0.01 -0.15 -0.04 0.93 0.81 2b8eA1 ILE 464 HD13 -0.00 0.02 -0.35 -0.04 0.88 0.51 2b8eA1 ALA 465 H 0.04 0.07 -0.41 -0.55 8.40 7.54 2b8eA1 ALA 465 HA -0.02 0.02 0.33 -0.75 4.34 3.91 2b8eA1 ALA 465 HB3 -0.04 0.12 -0.01 -0.04 1.41 1.44 2b8eA1 GLU 466 H 0.01 0.32 -0.23 -0.55 8.60 8.16 2b8eA1 GLU 466 HA -0.00 0.08 0.40 -0.75 4.29 4.02 2b8eA1 ALA 467 H 0.00 0.50 -0.15 -0.55 8.40 8.21 2b8eA1 ALA 467 HA -0.00 0.06 0.40 -0.75 4.34 4.04 2b8eA1 ALA 467 HB3 -0.00 0.01 -0.10 -0.04 1.41 1.27 2b8eA1 ILE 468 H -0.01 0.41 -0.43 -0.55 8.25 7.67 2b8eA1 ILE 468 HA -0.03 -0.02 0.45 -0.75 4.18 3.82 2b8eA1 ILE 468 HB -0.02 0.19 0.08 -0.04 1.89 2.11 2b8eA1 ILE 468 HG12 -0.03 -0.08 -0.10 -0.04 1.49 1.25 2b8eA1 ILE 468 HG13 -0.02 0.14 -0.09 -0.04 1.21 1.20 2b8eA1 ILE 468 HG23 -0.04 -0.01 -0.31 -0.04 0.93 0.53 2b8eA1 ILE 468 HD13 -0.02 -0.03 -0.17 -0.04 0.88 0.61 2b8eA1 VAL 469 H -0.02 0.57 -0.04 -0.55 8.24 8.20 2b8eA1 VAL 469 HA -0.02 0.01 0.47 -0.75 4.13 3.83 2b8eA1 VAL 469 HB -0.01 0.11 0.17 -0.04 2.12 2.36 2b8eA1 VAL 469 HG13 -0.01 -0.02 -0.05 -0.04 0.97 0.85 2b8eA1 VAL 469 HG23 -0.02 0.07 0.02 -0.04 0.95 0.99 2b8eA1 LYS 470 H -0.01 0.56 -0.13 -0.55 8.42 8.28 2b8eA1 LYS 470 HA 0.00 0.00 0.37 -0.75 4.32 3.94 2b8eA1 LYS 471 H -0.02 0.36 -0.36 -0.55 8.42 7.84 2b8eA1 LYS 471 HA 0.02 0.07 0.54 -0.75 4.32 4.19 2b8eA1 LYS 471 HB2 -0.04 0.03 0.15 -0.04 1.87 1.97 2b8eA1 LYS 471 HB3 -0.10 0.08 0.07 -0.04 1.79 1.79 2b8eA1 LYS 471 HG2 -0.13 -0.07 -0.07 -0.04 1.46 1.15 2b8eA1 LYS 471 HG3 -0.32 -0.02 -0.13 -0.04 1.46 0.95 2b8eA1 LYS 471 HD2 0.07 0.01 0.04 -0.04 1.69 1.77 2b8eA1 LYS 471 HD3 0.01 0.02 0.02 -0.04 1.68 1.70 2b8eA1 LYS 471 HE2 0.04 -0.05 -0.14 -0.04 2.99 2.80 2b8eA1 LYS 471 HE3 0.29 -0.02 -0.08 -0.04 2.99 3.14 2b8eA1 ALA 472 H -0.04 0.42 -0.20 -0.55 8.40 8.03 2b8eA1 ALA 472 HA -0.06 -0.02 0.29 -0.75 4.34 3.79 2b8eA1 ALA 472 HB3 -0.02 0.08 0.08 -0.04 1.41 1.50 2b8eA1 LEU 473 H 0.01 0.46 -0.15 -0.55 8.37 8.15 2b8eA1 LEU 473 HA 0.03 0.04 0.45 -0.75 4.35 4.11 2b8eA1 LEU 473 HB2 0.01 0.10 0.12 -0.04 1.64 1.83 2b8eA1 LEU 473 HB3 0.02 -0.03 0.02 -0.04 1.64 1.60 2b8eA1 LEU 473 HG 0.01 -0.01 0.03 -0.04 1.64 1.63 2b8eA1 LEU 473 HD13 0.00 0.09 -0.02 -0.04 0.93 0.96 2b8eA1 LEU 473 HD23 0.00 -0.00 -0.03 -0.04 0.89 0.82 2b8eA1 GLU 474 H 0.06 0.42 -0.26 -0.55 8.60 8.27 2b8eA1 GLU 474 HA 0.04 0.01 0.42 -0.75 4.29 4.01 2b8eA1 GLU 474 HB2 0.17 0.10 0.08 -0.04 2.09 2.39 2b8eA1 GLU 474 HB3 0.07 -0.07 0.15 -0.04 1.99 2.10 2b8eA1 GLU 474 HG2 0.03 -0.10 0.08 -0.04 2.34 2.31 2b8eA1 GLU 474 HG3 0.04 0.74 0.32 -0.04 2.34 3.40 2b8eA1 HIS 475 H 0.16 0.27 -1.10 -0.55 8.41 7.20 2b8eA1 HIS 475 HA -0.00 0.08 0.76 -0.75 4.63 4.72 2b8eA1 HIS 475 HB2 -0.00 0.13 0.11 -0.04 3.26 3.46 2b8eA1 HIS 475 HB3 -0.00 -0.14 0.12 -0.04 3.20 3.13 2b8eA1 HIS 475 HD2 -0.00 0.06 -0.33 -0.04 6.97 6.65 2b8eA1 HIS 475 HE1 -0.00 -0.09 -0.06 -0.04 7.75 7.56 2b8eA1 GLY 476 H 0.06 0.71 -0.19 -0.55 8.43 8.46 2b8eA1 GLY 476 HA2 0.02 0.03 0.35 -0.51 4.01 3.91 2b8eA1 GLY 476 HA3 0.02 -0.06 0.30 -0.51 4.01 3.76 2b8eA1 ILE 477 H 0.04 0.36 -0.24 -0.55 8.25 7.86 2b8eA1 ILE 477 HA 0.02 0.10 0.76 -0.75 4.18 4.31 2b8eA1 ILE 477 HB 0.01 -0.09 -0.14 -0.04 1.89 1.64 2b8eA1 ILE 477 HG12 0.05 -0.02 -0.11 -0.04 1.49 1.37 2b8eA1 ILE 477 HG13 0.09 0.18 -0.32 -0.04 1.21 1.11 2b8eA1 ILE 477 HG23 0.01 0.03 -0.08 -0.04 0.93 0.84 2b8eA1 ILE 477 HD13 0.01 -0.05 -0.06 -0.04 0.88 0.73 2b8eA1 GLU 478 H 0.01 0.12 0.13 -0.55 8.60 8.31 2b8eA1 GLU 478 HA 0.00 0.09 0.57 -0.75 4.29 4.20 2b8eA1 GLU 478 HB2 0.00 0.02 0.01 -0.04 2.09 2.08 2b8eA1 GLU 478 HB3 0.00 0.03 0.06 -0.04 1.99 2.04 2b8eA1 GLU 478 HG2 -0.00 -0.01 -0.25 -0.04 2.34 2.04 2b8eA1 GLU 478 HG3 0.00 -0.00 -0.03 -0.04 2.34 2.27 2b8eA1 LEU 479 H -0.00 0.16 0.10 -0.55 8.37 8.08 2b8eA1 LEU 479 HA -0.01 0.16 1.06 -0.75 4.35 4.81 2b8eA1 LEU 479 HB2 -0.01 -0.04 0.09 -0.04 1.64 1.65 2b8eA1 LEU 479 HB3 -0.01 0.17 -0.07 -0.04 1.64 1.69 2b8eA1 LEU 479 HG -0.00 0.05 -0.24 -0.04 1.64 1.40 2b8eA1 LEU 479 HD13 -0.01 0.01 -0.06 -0.04 0.93 0.83 2b8eA1 LEU 479 HD23 -0.01 0.02 -0.16 -0.04 0.89 0.70 2b8eA1 GLY 480 H -0.01 0.10 0.10 -0.55 8.43 8.08 2b8eA1 GLY 480 HA2 -0.01 0.09 0.49 -0.51 4.01 4.07 2b8eA1 GLY 480 HA3 -0.01 -0.01 0.27 -0.51 4.01 3.76 2b8eA1 GLU 481 H -0.01 0.13 0.11 -0.55 8.60 8.29 2b8eA1 GLU 481 HA -0.01 0.28 0.95 -0.75 4.29 4.75 2b8eA1 GLU 481 HB2 -0.01 -0.03 -0.01 -0.04 2.09 2.01 2b8eA1 GLU 481 HB3 -0.01 -0.05 0.05 -0.04 1.99 1.94 2b8eA1 GLU 481 HG2 -0.01 -0.06 -0.02 -0.04 2.34 2.21 2b8eA1 GLU 481 HG3 -0.01 0.15 -0.01 -0.04 2.34 2.43 2b8eA1 PRO 482 HA -0.02 0.00 0.47 -0.51 4.44 4.38 2b8eA1 PRO 482 HB2 -0.02 -0.03 -0.20 -0.04 2.28 1.99 2b8eA1 PRO 482 HB3 -0.02 0.02 -0.15 -0.04 2.02 1.83 2b8eA1 PRO 482 HG2 -0.02 0.01 -0.02 -0.04 2.03 1.96 2b8eA1 PRO 482 HG3 -0.03 0.10 0.05 -0.04 2.03 2.12 2b8eA1 PRO 482 HD2 -0.02 0.07 0.21 -0.04 3.68 3.90 2b8eA1 PRO 482 HD3 -0.02 0.29 0.16 -0.04 3.65 4.04 2b8eA1 GLU 483 H -0.01 0.02 0.09 -0.55 8.60 8.15 2b8eA1 GLU 483 HA -0.01 0.24 0.86 -0.75 4.29 4.63 2b8eA1 GLU 483 HB2 -0.00 0.02 0.06 -0.04 2.09 2.12 2b8eA1 GLU 483 HB3 -0.01 0.07 0.06 -0.04 1.99 2.07 2b8eA1 GLU 483 HG2 -0.01 0.02 0.16 -0.04 2.34 2.47 2b8eA1 GLU 483 HG3 -0.01 -0.26 0.21 -0.04 2.34 2.24 2b8eA1 LYS 484 H -0.01 0.04 0.14 -0.55 8.42 8.04 2b8eA1 LYS 484 HA -0.00 0.18 0.68 -0.75 4.32 4.42 2b8eA1 LYS 484 HB2 -0.00 -0.12 0.20 -0.04 1.87 1.91 2b8eA1 LYS 484 HB3 0.00 0.07 0.05 -0.04 1.79 1.87 2b8eA1 LYS 484 HG2 0.00 0.05 -0.01 -0.04 1.46 1.45 2b8eA1 LYS 484 HG3 -0.00 -0.05 0.13 -0.04 1.46 1.50 2b8eA1 LYS 484 HD2 0.01 0.05 0.01 -0.04 1.69 1.72 2b8eA1 LYS 484 HD3 0.00 0.02 0.03 -0.04 1.68 1.69 2b8eA1 LYS 484 HE2 0.01 -0.01 0.03 -0.04 2.99 2.98 2b8eA1 LYS 484 HE3 0.01 -0.06 0.04 -0.04 2.99 2.93 2b8eA1 VAL 485 H -0.01 0.28 0.20 -0.55 8.24 8.16 2b8eA1 VAL 485 HA -0.02 0.20 1.10 -0.75 4.13 4.65 2b8eA1 VAL 485 HB -0.02 0.02 0.16 -0.04 2.12 2.24 2b8eA1 VAL 485 HG13 -0.04 -0.01 -0.20 -0.04 0.97 0.68 2b8eA1 VAL 485 HG23 -0.02 0.03 -0.25 -0.04 0.95 0.66 2b8eA1 GLU 486 H -0.02 0.99 0.35 -0.55 8.60 9.38 2b8eA1 GLU 486 HA 0.02 0.14 0.89 -0.75 4.29 4.58 2b8eA1 GLU 486 HB2 0.03 -0.01 0.05 -0.04 2.09 2.13 2b8eA1 GLU 486 HB3 0.04 -0.07 0.25 -0.04 1.99 2.16 2b8eA1 GLU 486 HG2 0.08 0.00 -0.22 -0.04 2.34 2.16 2b8eA1 GLU 486 HG3 0.05 0.03 0.02 -0.04 2.34 2.40 2b8eA1 VAL 487 H 0.02 0.23 0.19 -0.55 8.24 8.13 2b8eA1 VAL 487 HA 0.00 0.16 0.90 -0.75 4.13 4.44 2b8eA1 VAL 487 HB 0.03 -0.00 0.16 -0.04 2.12 2.27 2b8eA1 VAL 487 HG13 0.05 -0.03 -0.10 -0.04 0.97 0.85 2b8eA1 VAL 487 HG23 -0.06 0.03 -0.05 -0.04 0.95 0.83 2b8eA1 ILE 488 H 0.05 0.74 0.31 -0.55 8.25 8.80 2b8eA1 ILE 488 HA 0.06 0.16 0.93 -0.75 4.18 4.58 2b8eA1 ILE 488 HB 0.09 -0.06 0.13 -0.04 1.89 2.01 2b8eA1 ILE 488 HG12 0.08 0.05 -0.09 -0.04 1.49 1.49 2b8eA1 ILE 488 HG13 0.09 -0.05 -0.61 -0.04 1.21 0.60 2b8eA1 ILE 488 HG23 0.07 0.01 -0.10 -0.04 0.93 0.87 2b8eA1 ILE 488 HD13 0.22 0.00 -0.13 -0.04 0.88 0.93 2b8eA1 ALA 489 H 0.07 0.21 0.08 -0.55 8.40 8.21 2b8eA1 ALA 489 HA 0.08 -0.02 0.40 -0.75 4.34 4.04 2b8eA1 ALA 489 HB3 0.05 0.03 0.10 -0.04 1.41 1.55 2b8eA1 GLY 490 H 0.04 0.10 0.16 -0.55 8.43 8.18 2b8eA1 GLY 490 HA2 0.03 0.01 0.36 -0.51 4.01 3.89 2b8eA1 GLY 490 HA3 0.04 0.14 0.48 -0.51 4.01 4.15 2b8eA1 GLU 491 H 0.06 0.43 -0.41 -0.55 8.60 8.14 2b8eA1 GLU 491 HA 0.05 0.11 1.10 -0.75 4.29 4.80 2b8eA1 GLU 491 HB2 0.07 0.09 0.06 -0.04 2.09 2.28 2b8eA1 GLU 491 HB3 0.08 -0.12 -0.08 -0.04 1.99 1.83 2b8eA1 GLU 491 HG2 0.05 -0.03 -0.20 -0.04 2.34 2.12 2b8eA1 GLU 491 HG3 0.05 0.13 -0.33 -0.04 2.34 2.15 2b8eA1 GLY 492 H 0.06 0.54 0.30 -0.55 8.43 8.78 2b8eA1 GLY 492 HA2 0.03 -0.01 0.39 -0.51 4.01 3.91 2b8eA1 GLY 492 HA3 0.02 0.11 0.75 -0.51 4.01 4.37 2b8eA1 VAL 493 H -0.02 0.64 0.32 -0.55 8.24 8.63 2b8eA1 VAL 493 HA -0.02 0.31 1.26 -0.75 4.13 4.93 2b8eA1 VAL 493 HB -0.06 -0.00 -0.07 -0.04 2.12 1.95 2b8eA1 VAL 493 HG13 -0.06 0.03 -0.18 -0.04 0.97 0.72 2b8eA1 VAL 493 HG23 -0.06 0.00 -0.17 -0.04 0.95 0.68 2b8eA1 VAL 494 H -0.05 0.60 0.24 -0.55 8.24 8.49 2b8eA1 VAL 494 HA -0.18 0.29 0.98 -0.75 4.13 4.46 2b8eA1 VAL 494 HB -0.04 -0.03 0.24 -0.04 2.12 2.25 2b8eA1 VAL 494 HG13 -0.21 -0.02 -0.08 -0.04 0.97 0.62 2b8eA1 VAL 494 HG23 -0.31 0.00 -0.19 -0.04 0.95 0.41 2b8eA1 ALA 495 H -0.09 0.63 0.16 -0.55 8.40 8.56 2b8eA1 ALA 495 HA -0.04 0.48 1.00 -0.75 4.34 5.03 2b8eA1 ALA 495 HB3 -0.04 -0.02 0.13 -0.04 1.41 1.44 2b8eA1 ASP 496 H -0.03 0.28 0.09 -0.55 8.40 8.19 2b8eA1 ASP 496 HA -0.02 0.05 0.28 -0.75 4.63 4.19 2b8eA1 ASP 496 HB2 -0.03 0.17 -0.25 -0.04 2.71 2.56 2b8eA1 ASP 496 HB3 -0.02 0.04 0.17 -0.04 2.70 2.85 2b8eA1 GLY 497 H -0.08 0.16 -0.28 -0.55 8.43 7.69 2b8eA1 GLY 497 HA2 -0.06 -0.02 0.23 -0.51 4.01 3.64 2b8eA1 GLY 497 HA3 -0.03 0.30 1.22 -0.51 4.01 4.99 2b8eA1 ILE 498 H -0.07 0.21 -0.14 -0.55 8.25 7.69 2b8eA1 ILE 498 HA -0.06 0.34 0.87 -0.75 4.18 4.57 2b8eA1 ILE 498 HB -0.06 0.21 0.25 -0.04 1.89 2.25 2b8eA1 ILE 498 HG12 -0.03 -0.02 -0.05 -0.04 1.49 1.34 2b8eA1 ILE 498 HG13 -0.04 -0.08 -0.18 -0.04 1.21 0.87 2b8eA1 ILE 498 HG23 -0.05 0.03 -0.17 -0.04 0.93 0.70 2b8eA1 ILE 498 HD13 -0.03 0.04 0.01 -0.04 0.88 0.86 2b8eA1 LEU 499 H -0.09 0.62 0.31 -0.55 8.37 8.67 2b8eA1 LEU 499 HA -0.18 0.29 1.01 -0.75 4.35 4.72 2b8eA1 LEU 499 HB2 -0.11 -0.07 0.05 -0.04 1.64 1.47 2b8eA1 LEU 499 HB3 -0.11 -0.00 -0.10 -0.04 1.64 1.38 2b8eA1 LEU 499 HG -0.52 0.04 -0.08 -0.04 1.64 1.04 2b8eA1 LEU 499 HD13 -0.41 0.03 -0.34 -0.04 0.93 0.17 2b8eA1 LEU 499 HD23 -0.12 -0.00 -0.20 -0.04 0.89 0.53 2b8eA1 VAL 500 H -0.08 0.60 0.21 -0.55 8.24 8.42 2b8eA1 VAL 500 HA -0.03 0.36 0.93 -0.75 4.13 4.64 2b8eA1 VAL 500 HB -0.04 -0.06 0.12 -0.04 2.12 2.09 2b8eA1 VAL 500 HG13 -0.02 -0.00 -0.13 -0.04 0.97 0.77 2b8eA1 VAL 500 HG23 -0.05 0.01 -0.30 -0.04 0.95 0.58 2b8eA1 GLY 501 H -0.01 0.51 0.23 -0.55 8.43 8.62 2b8eA1 GLY 501 HA2 0.01 0.06 0.56 -0.51 4.01 4.13 2b8eA1 GLY 501 HA3 0.01 0.03 0.52 -0.51 4.01 4.05 2b8eA1 ASN 502 H 0.03 0.42 0.27 -0.55 8.53 8.71 2b8eA1 ASN 502 HA 0.03 0.22 0.83 -0.75 4.76 5.08 2b8eA1 ASN 502 HB2 0.04 -0.16 0.31 -0.04 2.88 3.03 2b8eA1 ASN 502 HB3 0.03 0.08 0.20 -0.04 2.79 3.07 2b8eA1 ASN 502 HD21 0.04 0.31 0.43 -0.04 7.03 7.77 2b8eA1 ASN 502 HD22 0.04 -0.04 0.17 -0.04 7.74 7.86 2b8eA1 LYS 503 H 0.04 0.16 0.21 -0.55 8.42 8.27 2b8eA1 LYS 503 HA 0.03 0.12 0.40 -0.75 4.32 4.12 2b8eA1 LYS 503 HB2 0.03 -0.01 0.15 -0.04 1.87 2.01 2b8eA1 LYS 503 HB3 0.04 -0.04 0.14 -0.04 1.79 1.89 2b8eA1 LYS 503 HG2 0.03 0.06 -0.08 -0.04 1.46 1.43 2b8eA1 LYS 503 HG3 0.03 0.01 0.08 -0.04 1.46 1.54 2b8eA1 LYS 503 HD2 0.03 -0.03 0.03 -0.04 1.69 1.68 2b8eA1 LYS 503 HD3 0.03 -0.01 0.01 -0.04 1.68 1.67 2b8eA1 LYS 503 HE2 0.02 0.00 0.01 -0.04 2.99 2.98 2b8eA1 LYS 503 HE3 0.02 0.03 0.00 -0.04 2.99 3.00 2b8eA1 ARG 504 H 0.05 -0.02 -0.15 -0.55 8.46 7.78 2b8eA1 ARG 504 HA 0.04 0.10 0.36 -0.75 4.34 4.09 2b8eA1 LEU 505 H 0.07 0.03 -0.42 -0.55 8.37 7.50 2b8eA1 LEU 505 HA 0.17 0.06 0.15 -0.75 4.35 3.98 2b8eA1 LEU 505 HB2 0.08 -0.13 -0.15 -0.04 1.64 1.40 2b8eA1 LEU 505 HB3 0.06 0.20 -0.08 -0.04 1.64 1.77 2b8eA1 LEU 505 HG 0.04 0.02 -0.12 -0.04 1.64 1.54 2b8eA1 LEU 505 HD13 0.25 0.00 -0.16 -0.04 0.93 0.98 2b8eA1 LEU 505 HD23 -0.02 0.00 -0.31 -0.04 0.89 0.52 2b8eA1 GLU 507 HA 0.04 -0.09 0.35 -0.75 4.29 3.84 2b8eA1 ASP 508 H 0.06 0.67 -0.59 -0.55 8.40 7.99 2b8eA1 ASP 508 HA -0.07 -0.00 0.37 -0.75 4.63 4.17 2b8eA1 ASP 508 HB2 0.03 0.08 0.06 -0.04 2.71 2.84 2b8eA1 ASP 508 HB3 -0.20 -0.08 0.08 -0.04 2.70 2.46 2b8eA1 PHE 509 H 0.17 0.14 -0.30 -0.55 8.34 7.79 2b8eA1 PHE 509 HA 0.00 0.20 0.89 -0.75 4.62 4.96 2b8eA1 PHE 509 HB2 0.01 0.07 -0.09 -0.04 3.15 3.09 2b8eA1 PHE 509 HB3 0.00 -0.07 -0.02 -0.04 3.06 2.93 2b8eA1 PHE 509 HD2 0.00 0.15 -0.07 -0.04 7.28 7.33 2b8eA1 PHE 509 HE2 0.00 -0.04 -0.09 -0.04 7.38 7.21 2b8eA1 PHE 509 HZ 0.00 -0.03 -0.08 -0.04 7.32 7.17 2b8eA1 GLY 510 H 0.06 0.47 -0.10 -0.55 8.43 8.32 2b8eA1 GLY 510 HA2 0.03 0.05 0.27 -0.51 4.01 3.85 2b8eA1 GLY 510 HA3 0.05 0.08 0.49 -0.51 4.01 4.12 2b8eA1 VAL 511 H 0.08 0.14 -0.17 -0.55 8.24 7.75 2b8eA1 VAL 511 HA 0.04 0.23 0.86 -0.75 4.13 4.50 2b8eA1 VAL 511 HB 0.06 -0.01 -0.15 -0.04 2.12 1.97 2b8eA1 VAL 511 HG13 0.02 0.05 -0.32 -0.04 0.97 0.68 2b8eA1 VAL 511 HG23 0.06 -0.00 -0.34 -0.04 0.95 0.62 2b8eA1 ALA 512 H 0.02 0.21 0.09 -0.55 8.40 8.18 2b8eA1 ALA 512 HA 0.02 0.06 0.43 -0.75 4.34 4.10 2b8eA1 ALA 512 HB3 0.02 0.01 0.03 -0.04 1.41 1.42 2b8eA1 VAL 513 H 0.02 0.20 0.15 -0.55 8.24 8.07 2b8eA1 VAL 513 HA 0.02 0.08 0.73 -0.75 4.13 4.20 2b8eA1 VAL 513 HB 0.02 -0.01 0.21 -0.04 2.12 2.30 2b8eA1 VAL 513 HG13 0.02 0.01 -0.08 -0.04 0.97 0.87 2b8eA1 VAL 513 HG23 0.03 0.03 0.03 -0.04 0.95 0.99 2b8eA1 SER 514 H 0.01 0.17 0.10 -0.55 8.46 8.19 2b8eA1 SER 514 HA 0.01 0.17 0.40 -0.75 4.49 4.31 2b8eA1 SER 514 HB2 0.01 0.01 0.17 -0.04 3.95 4.10 2b8eA1 SER 514 HB3 0.01 0.16 0.12 -0.04 3.93 4.18 2b8eA1 ASN 515 H 0.01 0.21 0.19 -0.55 8.53 8.39 2b8eA1 ASN 515 HA 0.01 0.15 0.49 -0.75 4.76 4.65 2b8eA1 ASN 515 HB2 0.01 -0.01 0.17 -0.04 2.88 3.00 2b8eA1 ASN 515 HB3 0.01 0.05 0.00 -0.04 2.79 2.81 2b8eA1 ASN 515 HD21 0.01 0.05 0.03 -0.04 7.03 7.07 2b8eA1 ASN 515 HD22 0.01 0.01 0.04 -0.04 7.74 7.75 2b8eA1 GLU 516 H 0.01 0.11 -0.06 -0.55 8.60 8.11 2b8eA1 GLU 516 HA 0.01 0.13 0.47 -0.75 4.29 4.14 2b8eA1 GLU 516 HB2 0.01 0.07 0.02 -0.04 2.09 2.15 2b8eA1 GLU 516 HB3 0.01 0.06 0.08 -0.04 1.99 2.09 2b8eA1 GLU 516 HG2 0.01 -0.08 0.07 -0.04 2.34 2.29 2b8eA1 GLU 516 HG3 0.01 -0.01 -0.07 -0.04 2.34 2.22 2b8eA1 VAL 517 H 0.01 0.02 -0.43 -0.55 8.24 7.29 2b8eA1 VAL 517 HA 0.01 0.09 0.35 -0.75 4.13 3.83 2b8eA1 VAL 517 HB 0.01 0.12 0.05 -0.04 2.12 2.25 2b8eA1 VAL 517 HG13 0.01 0.01 -0.17 -0.04 0.97 0.79 2b8eA1 VAL 517 HG23 0.01 0.00 -0.01 -0.04 0.95 0.91 2b8eA1 GLU 518 H 0.01 0.52 -0.20 -0.55 8.60 8.38 2b8eA1 GLU 518 HA 0.02 -0.00 0.31 -0.75 4.29 3.87 2b8eA1 GLU 518 HB2 0.01 0.10 0.16 -0.04 2.09 2.32 2b8eA1 GLU 518 HB3 0.01 0.01 -0.06 -0.04 1.99 1.91 2b8eA1 GLU 518 HG2 0.02 0.02 -0.01 -0.04 2.34 2.32 2b8eA1 GLU 518 HG3 0.02 0.03 -0.00 -0.04 2.34 2.34 2b8eA1 LEU 519 H 0.01 0.56 -0.17 -0.55 8.37 8.22 2b8eA1 LEU 519 HA 0.01 0.03 0.43 -0.75 4.35 4.07 2b8eA1 LEU 519 HB2 0.01 0.05 0.17 -0.04 1.64 1.83 2b8eA1 LEU 519 HB3 0.01 0.00 -0.03 -0.04 1.64 1.57 2b8eA1 LEU 519 HG 0.01 0.00 0.05 -0.04 1.64 1.66 2b8eA1 LEU 519 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.83 2b8eA1 LEU 519 HD23 0.01 -0.00 -0.00 -0.04 0.89 0.85 2b8eA1 ALA 520 H 0.01 0.60 -0.09 -0.55 8.40 8.38 2b8eA1 ALA 520 HA 0.01 0.01 0.33 -0.75 4.34 3.94 2b8eA1 ALA 520 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 2b8eA1 LEU 521 H 0.01 0.53 -0.42 -0.55 8.37 7.94 2b8eA1 LEU 521 HA 0.01 -0.04 0.35 -0.75 4.35 3.92 2b8eA1 LEU 521 HB2 0.01 0.10 0.04 -0.04 1.64 1.76 2b8eA1 LEU 521 HB3 0.02 0.20 0.17 -0.04 1.64 1.99 2b8eA1 LEU 521 HG 0.02 -0.02 -0.05 -0.04 1.64 1.55 2b8eA1 LEU 521 HD13 0.02 -0.03 -0.04 -0.04 0.93 0.84 2b8eA1 LEU 521 HD23 0.03 -0.03 -0.17 -0.04 0.89 0.68 2b8eA1 GLU 522 H 0.02 0.68 0.01 -0.55 8.60 8.76 2b8eA1 GLU 522 HA 0.03 -0.08 0.40 -0.75 4.29 3.88 2b8eA1 GLU 522 HB2 0.02 0.10 0.14 -0.04 2.09 2.30 2b8eA1 GLU 522 HB3 0.02 -0.05 0.04 -0.04 1.99 1.96 2b8eA1 GLU 522 HG2 0.03 -0.11 0.04 -0.04 2.34 2.26 2b8eA1 GLU 522 HG3 0.02 0.30 0.14 -0.04 2.34 2.75 2b8eA1 LYS 523 H 0.01 0.60 -0.27 -0.55 8.42 8.21 2b8eA1 LYS 523 HA 0.01 0.04 0.40 -0.75 4.32 4.02 2b8eA1 LYS 523 HB2 0.01 -0.01 0.02 -0.04 1.87 1.85 2b8eA1 LYS 523 HB3 0.01 0.10 0.10 -0.04 1.79 1.96 2b8eA1 LYS 523 HG2 0.01 0.01 -0.35 -0.04 1.46 1.09 2b8eA1 LYS 523 HG3 0.01 -0.01 -0.05 -0.04 1.46 1.37 2b8eA1 LYS 523 HD2 0.01 -0.02 -0.06 -0.04 1.69 1.58 2b8eA1 LYS 523 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.58 2b8eA1 LYS 523 HE2 0.01 0.01 -0.06 -0.04 2.99 2.90 2b8eA1 LYS 523 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.89 2b8eA1 LEU 524 H 0.01 0.50 -0.12 -0.55 8.37 8.21 2b8eA1 LEU 524 HA 0.01 0.07 0.31 -0.75 4.35 3.98 2b8eA1 LEU 524 HB2 0.01 0.05 0.07 -0.04 1.64 1.73 2b8eA1 LEU 524 HB3 0.01 -0.08 -0.14 -0.04 1.64 1.38 2b8eA1 LEU 524 HG 0.01 0.16 0.04 -0.04 1.64 1.81 2b8eA1 LEU 524 HD13 0.00 -0.03 -0.19 -0.04 0.93 0.68 2b8eA1 LEU 524 HD23 0.00 -0.01 -0.11 -0.04 0.89 0.73 2b8eA1 GLU 525 H 0.02 0.56 -0.12 -0.55 8.60 8.51 2b8eA1 GLU 525 HA 0.01 0.19 0.34 -0.75 4.29 4.08 2b8eA1 GLU 525 HB2 0.03 0.13 0.05 -0.04 2.09 2.27 2b8eA1 GLU 525 HB3 0.03 -0.25 0.03 -0.04 1.99 1.76 2b8eA1 GLU 525 HG2 0.02 -0.07 0.11 -0.04 2.34 2.36 2b8eA1 GLU 525 HG3 0.02 0.42 0.10 -0.04 2.34 2.84 2b8eA1 ARG 526 H 0.02 0.47 -0.51 -0.55 8.46 7.88 2b8eA1 ARG 526 HA 0.03 0.03 0.42 -0.75 4.34 4.06 2b8eA1 ARG 526 HB2 0.02 0.21 0.17 -0.04 1.90 2.26 2b8eA1 ARG 526 HB3 0.02 -0.00 0.03 -0.04 1.80 1.80 2b8eA1 ARG 526 HG2 0.03 -0.01 0.09 -0.04 1.67 1.73 2b8eA1 ARG 526 HG3 0.03 -0.08 0.02 -0.04 1.67 1.60 2b8eA1 ARG 526 HD2 0.02 0.01 0.01 -0.04 3.22 3.22 2b8eA1 ARG 526 HD3 0.02 -0.03 0.00 -0.04 3.22 3.17 2b8eA1 GLU 527 H 0.01 0.67 -0.53 -0.55 8.60 8.21 2b8eA1 GLU 527 HA 0.01 0.12 0.67 -0.75 4.29 4.32 2b8eA1 GLU 527 HB2 0.01 0.19 0.16 -0.04 2.09 2.41 2b8eA1 GLU 527 HB3 0.00 -0.09 0.13 -0.04 1.99 1.99 2b8eA1 GLU 527 HG2 0.01 -0.03 -0.01 -0.04 2.34 2.26 2b8eA1 GLU 527 HG3 0.01 0.07 -0.11 -0.04 2.34 2.27 2b8eA1 ALA 528 H 0.01 0.28 -0.52 -0.55 8.40 7.62 2b8eA1 ALA 528 HA 0.00 0.01 0.35 -0.75 4.34 3.95 2b8eA1 ALA 528 HB3 -0.00 0.04 0.03 -0.04 1.41 1.43 2b8eA1 LYS 529 H 0.00 0.23 -0.03 -0.55 8.42 8.06 2b8eA1 LYS 529 HA -0.01 0.21 0.97 -0.75 4.32 4.74 2b8eA1 LYS 529 HB2 0.00 -0.07 -0.42 -0.04 1.87 1.34 2b8eA1 LYS 529 HB3 -0.00 -0.04 -0.15 -0.04 1.79 1.57 2b8eA1 LYS 529 HG2 -0.00 -0.01 -0.33 -0.04 1.46 1.08 2b8eA1 LYS 529 HG3 0.00 0.17 -0.74 -0.04 1.46 0.85 2b8eA1 LYS 529 HD2 0.00 0.00 -0.14 -0.04 1.69 1.52 2b8eA1 LYS 529 HD3 0.00 -0.14 -0.23 -0.04 1.68 1.28 2b8eA1 LYS 529 HE2 0.00 -0.03 -0.14 -0.04 2.99 2.78 2b8eA1 LYS 529 HE3 0.00 0.15 -0.08 -0.04 2.99 3.02 2b8eA1 THR 530 H -0.00 0.81 0.34 -0.55 8.28 8.88 2b8eA1 THR 530 HA -0.00 0.03 0.86 -0.75 4.39 4.52 2b8eA1 THR 530 HB -0.00 0.04 0.15 -0.04 4.32 4.46 2b8eA1 THR 530 HG23 0.00 -0.01 -0.15 -0.04 1.22 1.02 2b8eA1 ALA 531 H 0.01 0.15 0.14 -0.55 8.40 8.16 2b8eA1 ALA 531 HA 0.00 0.33 1.16 -0.75 4.34 5.09 2b8eA1 ALA 531 HB3 0.01 -0.00 -0.05 -0.04 1.41 1.32 2b8eA1 VAL 532 H -0.00 0.68 0.32 -0.55 8.24 8.70 2b8eA1 VAL 532 HA 0.01 0.22 0.93 -0.75 4.13 4.53 2b8eA1 VAL 532 HB -0.00 0.04 -0.03 -0.04 2.12 2.08 2b8eA1 VAL 532 HG13 0.01 -0.02 -0.23 -0.04 0.97 0.68 2b8eA1 VAL 532 HG23 -0.01 0.03 -0.04 -0.04 0.95 0.88 2b8eA1 ILE 533 H 0.00 0.80 0.40 -0.55 8.25 8.90 2b8eA1 ILE 533 HA -0.00 0.16 0.86 -0.75 4.18 4.44 2b8eA1 ILE 533 HB 0.01 0.05 0.02 -0.04 1.89 1.92 2b8eA1 ILE 533 HG12 0.01 -0.01 -0.10 -0.04 1.49 1.35 2b8eA1 ILE 533 HG13 0.01 -0.05 -0.16 -0.04 1.21 0.97 2b8eA1 ILE 533 HG23 0.00 -0.01 -0.15 -0.04 0.93 0.73 2b8eA1 ILE 533 HD13 0.02 -0.01 -0.15 -0.04 0.88 0.70 2b8eA1 VAL 534 H -0.01 0.71 0.42 -0.55 8.24 8.81 2b8eA1 VAL 534 HA -0.03 0.40 1.18 -0.75 4.13 4.94 2b8eA1 VAL 534 HB -0.02 -0.14 0.09 -0.04 2.12 2.01 2b8eA1 VAL 534 HG13 -0.03 0.03 -0.12 -0.04 0.97 0.81 2b8eA1 VAL 534 HG23 -0.02 0.01 -0.23 -0.04 0.95 0.67 2b8eA1 ALA 535 H -0.04 0.68 0.36 -0.55 8.40 8.85 2b8eA1 ALA 535 HA -0.02 0.17 1.15 -0.75 4.34 4.88 2b8eA1 ALA 535 HB3 -0.02 -0.03 -0.29 -0.04 1.41 1.03 2b8eA1 ARG 536 H -0.02 0.81 0.30 -0.55 8.46 9.00 2b8eA1 ARG 536 HA -0.04 0.49 0.99 -0.75 4.34 5.03 2b8eA1 ARG 536 HB2 -0.02 -0.01 -0.15 -0.04 1.90 1.68 2b8eA1 ARG 536 HB3 -0.02 -0.01 0.05 -0.04 1.80 1.78 2b8eA1 ARG 536 HG2 -0.01 0.01 -0.22 -0.04 1.67 1.40 2b8eA1 ARG 536 HG3 -0.02 0.04 -0.04 -0.04 1.67 1.61 2b8eA1 ARG 536 HD2 -0.02 -0.01 -0.06 -0.04 3.22 3.09 2b8eA1 ARG 536 HD3 -0.01 -0.03 -0.06 -0.04 3.22 3.08 2b8eA1 ASN 537 H -0.02 0.53 0.28 -0.55 8.53 8.77 2b8eA1 ASN 537 HA -0.00 0.04 0.39 -0.75 4.76 4.43 2b8eA1 ASN 537 HB2 -0.00 0.08 -0.09 -0.04 2.88 2.83 2b8eA1 ASN 537 HB3 0.00 0.01 0.23 -0.04 2.79 3.00 2b8eA1 ASN 537 HD21 -0.01 0.02 0.08 -0.04 7.03 7.09 2b8eA1 ASN 537 HD22 -0.00 0.00 0.12 -0.04 7.74 7.82 2b8eA1 GLY 538 H -0.01 0.07 -0.28 -0.55 8.43 7.67 2b8eA1 GLY 538 HA2 0.02 0.01 0.20 -0.51 4.01 3.73 2b8eA1 GLY 538 HA3 0.02 0.15 0.46 -0.51 4.01 4.13 2b8eA1 ARG 539 H -0.00 0.55 -0.42 -0.55 8.46 8.04 2b8eA1 ARG 539 HA 0.00 0.18 1.11 -0.75 4.34 4.88 2b8eA1 ARG 539 HB2 0.00 0.04 -0.04 -0.04 1.90 1.86 2b8eA1 ARG 539 HB3 -0.00 0.04 0.05 -0.04 1.80 1.85 2b8eA1 ARG 539 HG2 0.00 0.20 -0.15 -0.04 1.67 1.68 2b8eA1 ARG 539 HG3 0.00 -0.06 0.10 -0.04 1.67 1.67 2b8eA1 ARG 539 HD2 0.00 -0.00 0.00 -0.04 3.22 3.18 2b8eA1 ARG 539 HD3 -0.00 -0.02 -0.03 -0.04 3.22 3.12 2b8eA1 VAL 540 H 0.00 0.16 0.15 -0.55 8.24 8.00 2b8eA1 VAL 540 HA -0.01 0.09 0.56 -0.75 4.13 4.02 2b8eA1 VAL 540 HB 0.00 -0.02 0.12 -0.04 2.12 2.18 2b8eA1 VAL 540 HG13 0.00 -0.02 -0.10 -0.04 0.97 0.81 2b8eA1 VAL 540 HG23 0.01 0.01 -0.04 -0.04 0.95 0.88 2b8eA1 GLU 541 H -0.01 1.10 0.63 -0.55 8.60 9.77 2b8eA1 GLU 541 HA -0.01 0.12 0.84 -0.75 4.29 4.49 2b8eA1 GLU 541 HB2 -0.01 0.11 0.06 -0.04 2.09 2.20 2b8eA1 GLU 541 HB3 -0.01 -0.11 -0.03 -0.04 1.99 1.80 2b8eA1 GLU 541 HG2 -0.01 0.07 -0.11 -0.04 2.34 2.25 2b8eA1 GLU 541 HG3 -0.01 0.02 -0.09 -0.04 2.34 2.21 2b8eA1 GLY 542 H -0.01 0.36 0.37 -0.55 8.43 8.61 2b8eA1 GLY 542 HA2 -0.00 0.09 0.39 -0.51 4.01 3.98 2b8eA1 GLY 542 HA3 -0.01 0.04 0.53 -0.51 4.01 4.06 2b8eA1 ILE 543 H -0.00 0.49 0.23 -0.55 8.25 8.41 2b8eA1 ILE 543 HA -0.01 0.30 1.15 -0.75 4.18 4.87 2b8eA1 ILE 543 HB 0.00 -0.02 0.01 -0.04 1.89 1.84 2b8eA1 ILE 543 HG12 0.00 0.04 -0.15 -0.04 1.49 1.33 2b8eA1 ILE 543 HG13 0.00 -0.16 -0.49 -0.04 1.21 0.52 2b8eA1 ILE 543 HG23 0.00 0.03 -0.27 -0.04 0.93 0.65 2b8eA1 ILE 543 HD13 0.01 -0.01 -0.11 -0.04 0.88 0.72 2b8eA1 ILE 544 H -0.01 0.67 0.31 -0.55 8.25 8.67 2b8eA1 ILE 544 HA -0.02 0.31 1.06 -0.75 4.18 4.77 2b8eA1 ILE 544 HB -0.02 -0.04 0.05 -0.04 1.89 1.84 2b8eA1 ILE 544 HG12 -0.03 0.04 -0.12 -0.04 1.49 1.34 2b8eA1 ILE 544 HG13 -0.02 -0.10 -0.46 -0.04 1.21 0.58 2b8eA1 ILE 544 HG23 -0.03 0.01 -0.13 -0.04 0.93 0.74 2b8eA1 ILE 544 HD13 -0.04 0.01 -0.18 -0.04 0.88 0.63 2b8eA1 ALA 545 H -0.01 0.59 0.33 -0.55 8.40 8.77 2b8eA1 ALA 545 HA -0.00 0.32 1.12 -0.75 4.34 5.02 2b8eA1 ALA 545 HB3 -0.00 -0.01 -0.05 -0.04 1.41 1.31 2b8eA1 VAL 546 H -0.00 0.67 0.37 -0.55 8.24 8.73 2b8eA1 VAL 546 HA -0.01 0.27 0.93 -0.75 4.13 4.56 2b8eA1 VAL 546 HB -0.00 -0.04 -0.00 -0.04 2.12 2.03 2b8eA1 VAL 546 HG13 -0.00 -0.01 -0.30 -0.04 0.97 0.62 2b8eA1 VAL 546 HG23 -0.01 0.00 -0.39 -0.04 0.95 0.51 2b8eA1 SER 547 H -0.01 0.65 0.32 -0.55 8.46 8.88 2b8eA1 SER 547 HA -0.01 0.12 0.86 -0.75 4.49 4.70 2b8eA1 SER 547 HB2 -0.01 0.02 -0.16 -0.04 3.95 3.76 2b8eA1 SER 547 HB3 -0.01 0.02 -0.01 -0.04 3.93 3.89 2b8eA1 ASP 548 H -0.02 0.29 0.02 -0.55 8.40 8.15 2b8eA1 ASP 548 HA -0.01 0.21 0.71 -0.75 4.63 4.79 2b8eA1 ASP 548 HB2 -0.01 -0.03 -0.21 -0.04 2.71 2.42 2b8eA1 ASP 548 HB3 -0.02 -0.01 0.07 -0.04 2.70 2.70 2b8eA1 THR 549 H -0.01 0.23 -0.03 -0.55 8.28 7.92 2b8eA1 THR 549 HA -0.02 0.04 0.36 -0.75 4.39 4.01 2b8eA1 THR 549 HB -0.02 -0.05 0.06 -0.04 4.32 4.27 2b8eA1 THR 549 HG23 -0.02 0.08 -0.06 -0.04 1.22 1.18 2b8eA1 LEU 550 H -0.03 0.12 0.19 -0.55 8.37 8.10 2b8eA1 LEU 550 HA -0.05 0.07 0.57 -0.75 4.35 4.19 2b8eA1 LEU 550 HB2 -0.04 -0.01 0.10 -0.04 1.64 1.64 2b8eA1 LEU 550 HB3 -0.07 0.07 0.11 -0.04 1.64 1.71 2b8eA1 LEU 550 HG -0.04 -0.06 0.12 -0.04 1.64 1.62 2b8eA1 LEU 550 HD13 -0.04 0.01 0.01 -0.04 0.93 0.88 2b8eA1 LEU 550 HD23 -0.06 -0.00 -0.02 -0.04 0.89 0.77 2b8eA1 LYS 551 H -0.06 0.79 0.42 -0.55 8.42 9.01 2b8eA1 LYS 551 HA -0.04 0.04 0.42 -0.75 4.32 3.99 2b8eA1 LYS 551 HB2 -0.07 0.01 0.07 -0.04 1.87 1.83 2b8eA1 LYS 551 HB3 -0.04 -0.13 0.06 -0.04 1.79 1.64 2b8eA1 LYS 551 HG2 -0.03 -0.03 -0.23 -0.04 1.46 1.12 2b8eA1 LYS 551 HG3 -0.05 -0.13 -0.48 -0.04 1.46 0.75 2b8eA1 LYS 551 HD2 -0.05 -0.09 -0.88 -0.04 1.69 0.63 2b8eA1 LYS 551 HD3 -0.06 0.01 -0.10 -0.04 1.68 1.48 2b8eA1 LYS 551 HE2 -0.03 -0.13 -0.09 -0.04 2.99 2.70 2b8eA1 LYS 551 HE3 -0.02 -0.05 -0.21 -0.04 2.99 2.67 2b8eA1 GLU 552 H -0.03 0.14 0.18 -0.55 8.60 8.34 2b8eA1 GLU 552 HA -0.03 0.17 0.43 -0.75 4.29 4.10 2b8eA1 GLU 552 HB2 -0.02 0.06 0.09 -0.04 2.09 2.18 2b8eA1 GLU 552 HB3 -0.02 0.05 0.15 -0.04 1.99 2.13 2b8eA1 GLU 552 HG2 -0.02 0.05 0.04 -0.04 2.34 2.37 2b8eA1 GLU 552 HG3 -0.02 -0.15 0.12 -0.04 2.34 2.24 2b8eA1 SER 553 H -0.04 0.02 -0.21 -0.55 8.46 7.68 2b8eA1 SER 553 HA -0.04 0.19 0.50 -0.75 4.49 4.39 2b8eA1 SER 553 HB2 -0.04 -0.03 0.08 -0.04 3.95 3.93 2b8eA1 SER 553 HB3 -0.03 0.02 0.07 -0.04 3.93 3.96 2b8eA1 ALA 554 H -0.09 0.35 -0.47 -0.55 8.40 7.65 2b8eA1 ALA 554 HA -0.23 0.02 0.36 -0.75 4.34 3.74 2b8eA1 ALA 554 HB3 -0.14 0.03 0.13 -0.04 1.41 1.39 2b8eA1 LYS 555 H -0.07 0.18 -0.07 -0.55 8.42 7.89 2b8eA1 LYS 555 HA -0.06 0.11 0.38 -0.75 4.32 3.99 2b8eA1 LYS 555 HB2 -0.04 -0.01 0.09 -0.04 1.87 1.87 2b8eA1 LYS 555 HB3 -0.04 0.03 0.11 -0.04 1.79 1.85 2b8eA1 LYS 555 HG2 -0.02 -0.04 -0.07 -0.04 1.46 1.28 2b8eA1 LYS 555 HG3 -0.03 -0.01 -0.08 -0.04 1.46 1.30 2b8eA1 LYS 555 HD2 -0.03 0.15 0.08 -0.04 1.69 1.85 2b8eA1 LYS 555 HD3 -0.02 -0.08 0.03 -0.04 1.68 1.56 2b8eA1 LYS 555 HE2 -0.01 -0.10 -0.00 -0.04 2.99 2.84 2b8eA1 LYS 555 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.92 2b8eA1 PRO 556 HA -0.02 0.08 0.48 -0.51 4.44 4.46 2b8eA1 PRO 556 HB2 -0.02 0.00 -0.03 -0.04 2.28 2.20 2b8eA1 PRO 556 HB3 -0.02 0.02 0.07 -0.04 2.02 2.06 2b8eA1 PRO 556 HG2 -0.04 0.09 0.07 -0.04 2.03 2.12 2b8eA1 PRO 556 HG3 -0.03 0.01 0.05 -0.04 2.03 2.03 2b8eA1 PRO 556 HD2 -0.05 -0.08 -0.50 -0.04 3.68 3.00 2b8eA1 PRO 556 HD3 -0.03 0.13 0.09 -0.04 3.65 3.79 2b8eA1 ALA 557 H -0.06 0.58 -0.20 -0.55 8.40 8.17 2b8eA1 ALA 557 HA 0.00 -0.02 0.38 -0.75 4.34 3.94 2b8eA1 ALA 557 HB3 -0.05 -0.01 0.02 -0.04 1.41 1.32 2b8eA1 VAL 558 H -0.07 0.50 -0.13 -0.55 8.24 7.98 2b8eA1 VAL 558 HA 0.07 -0.01 0.36 -0.75 4.13 3.79 2b8eA1 VAL 558 HB -0.03 0.15 0.18 -0.04 2.12 2.38 2b8eA1 VAL 558 HG13 0.03 0.02 -0.13 -0.04 0.97 0.84 2b8eA1 VAL 558 HG23 -0.11 0.02 0.02 -0.04 0.95 0.84 2b8eA1 GLN 559 H -0.01 0.42 -0.05 -0.55 8.47 8.28 2b8eA1 GLN 559 HA 0.01 0.08 0.43 -0.75 4.36 4.12 2b8eA1 GLU 560 H 0.01 0.53 -0.16 -0.55 8.60 8.44 2b8eA1 GLU 560 HA 0.01 -0.03 0.38 -0.75 4.29 3.90 2b8eA1 GLU 560 HB2 0.01 -0.05 0.11 -0.04 2.09 2.11 2b8eA1 GLU 560 HB3 0.02 0.10 0.17 -0.04 1.99 2.23 2b8eA1 GLU 560 HG2 0.01 -0.10 -0.05 -0.04 2.34 2.17 2b8eA1 GLU 560 HG3 0.02 0.09 -0.22 -0.04 2.34 2.18 2b8eA1 LEU 561 H 0.04 0.54 -0.05 -0.55 8.37 8.36 2b8eA1 LEU 561 HA 0.03 -0.01 0.37 -0.75 4.35 3.99 2b8eA1 LEU 561 HB2 0.08 0.07 0.15 -0.04 1.64 1.90 2b8eA1 LEU 561 HB3 0.05 0.01 -0.12 -0.04 1.64 1.55 2b8eA1 LEU 561 HG 0.08 -0.08 -0.08 -0.04 1.64 1.53 2b8eA1 LEU 561 HD13 0.04 -0.01 -0.05 -0.04 0.93 0.86 2b8eA1 LEU 561 HD23 0.19 0.00 -0.10 -0.04 0.89 0.94 2b8eA1 LYS 562 H 0.03 0.48 -0.20 -0.55 8.42 8.17 2b8eA1 LYS 562 HA 0.02 0.24 0.53 -0.75 4.32 4.36 2b8eA1 LYS 562 HB2 0.02 0.04 0.19 -0.04 1.87 2.08 2b8eA1 LYS 562 HB3 0.02 -0.11 0.04 -0.04 1.79 1.70 2b8eA1 LYS 562 HG2 0.03 -0.06 0.12 -0.04 1.46 1.51 2b8eA1 LYS 562 HG3 0.03 0.31 0.10 -0.04 1.46 1.86 2b8eA1 LYS 562 HD2 0.03 0.03 0.07 -0.04 1.69 1.78 2b8eA1 LYS 562 HD3 0.02 -0.05 0.03 -0.04 1.68 1.64 2b8eA1 LYS 562 HE2 0.02 -0.01 0.02 -0.04 2.99 2.97 2b8eA1 LYS 562 HE3 0.02 -0.07 0.07 -0.04 2.99 2.97 2b8eA1 ARG 563 H 0.01 0.56 -0.06 -0.55 8.46 8.42 2b8eA1 ARG 563 HA 0.01 -0.07 0.27 -0.75 4.34 3.80 2b8eA1 ARG 563 HB2 0.01 0.00 0.11 -0.04 1.90 1.98 2b8eA1 ARG 563 HB3 0.01 0.10 0.17 -0.04 1.80 2.04 2b8eA1 ARG 563 HG2 0.01 0.01 0.11 -0.04 1.67 1.75 2b8eA1 ARG 563 HG3 0.01 -0.07 0.06 -0.04 1.67 1.63 2b8eA1 ARG 563 HD2 0.00 -0.08 0.02 -0.04 3.22 3.12 2b8eA1 ARG 563 HD3 0.00 -0.05 0.01 -0.04 3.22 3.14 2b8eA1 GLY 565 HA2 0.01 -0.03 0.17 -0.51 4.01 3.64 2b8eA1 GLY 565 HA3 0.01 -0.17 0.43 -0.51 4.01 3.77 2b8eA1 ILE 566 H 0.01 0.71 0.33 -0.55 8.25 8.75 2b8eA1 ILE 566 HA 0.01 0.13 0.78 -0.75 4.18 4.34 2b8eA1 ILE 566 HB 0.01 0.02 -0.01 -0.04 1.89 1.87 2b8eA1 ILE 566 HG12 0.00 0.11 -0.10 -0.04 1.49 1.46 2b8eA1 ILE 566 HG13 0.01 0.08 -0.04 -0.04 1.21 1.22 2b8eA1 ILE 566 HG23 -0.01 -0.04 -0.38 -0.04 0.93 0.46 2b8eA1 ILE 566 HD13 -0.00 -0.05 -0.11 -0.04 0.88 0.69 2b8eA1 LYS 567 H 0.01 0.64 0.32 -0.55 8.42 8.84 2b8eA1 LYS 567 HA 0.02 0.08 0.63 -0.75 4.32 4.29 2b8eA1 LYS 567 HB2 0.01 0.00 0.26 -0.04 1.87 2.11 2b8eA1 LYS 567 HB3 0.02 -0.10 -0.02 -0.04 1.79 1.66 2b8eA1 LYS 567 HG2 0.02 -0.01 0.04 -0.04 1.46 1.46 2b8eA1 LYS 567 HG3 0.01 0.15 0.12 -0.04 1.46 1.70 2b8eA1 LYS 567 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.65 2b8eA1 LYS 567 HD3 0.02 -0.07 -0.03 -0.04 1.68 1.56 2b8eA1 LYS 567 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 2b8eA1 LYS 567 HE3 0.01 0.07 0.03 -0.04 2.99 3.06 2b8eA1 VAL 568 H 0.04 0.18 0.24 -0.55 8.24 8.15 2b8eA1 VAL 568 HA 0.04 0.24 1.07 -0.75 4.13 4.74 2b8eA1 VAL 568 HB 0.08 -0.04 0.14 -0.04 2.12 2.26 2b8eA1 VAL 568 HG13 0.25 -0.01 -0.01 -0.04 0.97 1.16 2b8eA1 VAL 568 HG23 0.07 0.08 -0.08 -0.04 0.95 0.98 2b8eA1 GLY 569 H 0.05 0.78 0.35 -0.55 8.43 9.07 2b8eA1 GLY 569 HA2 0.06 0.25 0.91 -0.51 4.01 4.73 2b8eA1 GLY 569 HA3 0.05 -0.00 0.20 -0.51 4.01 3.74 2b8eA1 ILE 571 HA -0.02 0.06 0.40 -0.75 4.18 3.87 2b8eA1 ILE 571 HB 0.13 -0.03 0.03 -0.04 1.89 1.97 2b8eA1 ILE 571 HG12 0.07 0.01 0.03 -0.04 1.49 1.55 2b8eA1 ILE 571 HG13 0.09 -0.00 -0.10 -0.04 1.21 1.16 2b8eA1 ILE 571 HG23 0.07 -0.03 -0.15 -0.04 0.93 0.78 2b8eA1 ILE 571 HD13 0.24 -0.00 -0.12 -0.04 0.88 0.95 2b8eA1 THR 572 H -0.11 0.69 0.38 -0.55 8.28 8.69 2b8eA1 THR 572 HA -0.05 0.06 0.86 -0.75 4.39 4.51 2b8eA1 THR 572 HB -0.07 0.17 -0.07 -0.04 4.32 4.31 2b8eA1 THR 572 HG23 -0.19 0.02 -0.11 -0.04 1.22 0.90 2b8eA1 GLY 573 H -0.07 0.10 0.21 -0.55 8.43 8.13 2b8eA1 GLY 573 HA2 -0.09 0.12 0.70 -0.51 4.01 4.23 2b8eA1 GLY 573 HA3 -0.06 0.04 0.31 -0.51 4.01 3.79 2b8eA1 ASP 574 H -0.11 -0.01 -0.09 -0.55 8.40 7.64 2b8eA1 ASP 574 HA -0.07 0.07 0.43 -0.75 4.63 4.32 2b8eA1 ASP 574 HB2 -0.11 0.02 -0.02 -0.04 2.71 2.56 2b8eA1 ASP 574 HB3 -0.07 0.05 -0.01 -0.04 2.70 2.63 2b8eA1 ASN 575 H -0.04 0.10 0.18 -0.55 8.53 8.22 2b8eA1 ASN 575 HA -0.04 0.14 0.45 -0.75 4.76 4.55 2b8eA1 ASN 575 HB2 0.06 -0.00 0.18 -0.04 2.88 3.08 2b8eA1 ASN 575 HB3 0.02 0.09 0.22 -0.04 2.79 3.08 2b8eA1 ASN 575 HD21 0.00 0.45 0.24 -0.04 7.03 7.68 2b8eA1 ASN 575 HD22 -0.00 -0.03 0.22 -0.04 7.74 7.88 2b8eA1 TRP 576 H 0.18 0.20 0.18 -0.55 7.97 7.99 2b8eA1 TRP 576 HA 0.01 0.10 0.39 -0.75 4.62 4.36 2b8eA1 TRP 576 HB2 0.01 -0.03 0.15 -0.04 3.23 3.32 2b8eA1 TRP 576 HB3 0.01 0.09 -0.04 -0.04 3.23 3.25 2b8eA1 TRP 576 HD1 0.01 -0.03 0.04 -0.04 7.22 7.20 2b8eA1 TRP 576 HE1 0.01 0.10 -0.08 -0.04 10.20 10.19 2b8eA1 TRP 576 HE3 0.01 -0.02 -0.00 -0.04 7.59 7.54 2b8eA1 TRP 576 HZ2 0.02 0.12 0.01 -0.04 7.44 7.54 2b8eA1 TRP 576 HZ3 0.01 0.17 -0.00 -0.04 7.13 7.28 2b8eA1 TRP 576 HH2 0.02 0.18 0.16 -0.04 7.19 7.50 2b8eA1 ARG 577 H 0.18 0.06 -0.11 -0.55 8.46 8.03 2b8eA1 ARG 577 HA 0.13 0.15 0.39 -0.75 4.34 4.25 2b8eA1 ARG 577 HB2 0.08 -0.10 0.07 -0.04 1.90 1.91 2b8eA1 ARG 577 HB3 0.06 0.10 -0.24 -0.04 1.80 1.68 2b8eA1 ARG 577 HG2 0.07 0.07 0.02 -0.04 1.67 1.78 2b8eA1 ARG 577 HG3 0.09 -0.05 0.01 -0.04 1.67 1.69 2b8eA1 ARG 577 HD2 0.04 0.14 0.01 -0.04 3.22 3.37 2b8eA1 ARG 577 HD3 0.04 0.03 0.01 -0.04 3.22 3.26 2b8eA1 SER 578 H 0.04 -0.01 -0.25 -0.55 8.46 7.69 2b8eA1 SER 578 HA 0.02 0.32 0.57 -0.75 4.49 4.64 2b8eA1 SER 578 HB2 0.00 0.23 0.14 -0.04 3.95 4.28 2b8eA1 SER 578 HB3 -0.02 -0.08 0.02 -0.04 3.93 3.80 2b8eA1 ALA 579 H -0.03 0.52 -0.20 -0.55 8.40 8.13 2b8eA1 ALA 579 HA -0.05 -0.00 0.31 -0.75 4.34 3.84 2b8eA1 ALA 579 HB3 -0.16 0.02 -0.04 -0.04 1.41 1.18 2b8eA1 GLU 580 H 0.09 0.52 -0.32 -0.55 8.60 8.35 2b8eA1 GLU 580 HA 0.10 0.03 0.34 -0.75 4.29 4.00 2b8eA1 GLU 580 HB2 0.17 0.20 0.17 -0.04 2.09 2.58 2b8eA1 GLU 580 HB3 0.09 0.06 0.01 -0.04 1.99 2.10 2b8eA1 GLU 580 HG2 0.10 -0.02 -0.02 -0.04 2.34 2.36 2b8eA1 GLU 580 HG3 0.09 0.01 0.01 -0.04 2.34 2.42 2b8eA1 ALA 581 H 0.04 0.44 -0.13 -0.55 8.40 8.20 2b8eA1 ALA 581 HA 0.02 0.05 0.49 -0.75 4.34 4.15 2b8eA1 ALA 581 HB3 0.02 0.03 0.14 -0.04 1.41 1.55 2b8eA1 ILE 582 H 0.01 0.57 -0.13 -0.55 8.25 8.14 2b8eA1 ILE 582 HA -0.01 0.02 0.43 -0.75 4.18 3.87 2b8eA1 ILE 582 HB -0.02 0.11 0.13 -0.04 1.89 2.08 2b8eA1 ILE 582 HG12 -0.01 0.11 0.04 -0.04 1.49 1.59 2b8eA1 ILE 582 HG13 -0.03 -0.12 -0.06 -0.04 1.21 0.96 2b8eA1 ILE 582 HG23 -0.03 -0.02 -0.13 -0.04 0.93 0.70 2b8eA1 ILE 582 HD13 -0.02 0.01 0.01 -0.04 0.88 0.84 2b8eA1 SER 583 H 0.02 0.58 -0.16 -0.55 8.46 8.35 2b8eA1 SER 583 HA 0.01 -0.02 0.34 -0.75 4.49 4.06 2b8eA1 SER 583 HB2 0.04 -0.04 0.01 -0.04 3.95 3.92 2b8eA1 SER 583 HB3 0.05 0.13 0.11 -0.04 3.93 4.18 2b8eA1 ARG 584 H 0.02 0.47 -0.26 -0.55 8.46 8.14 2b8eA1 ARG 584 HA 0.02 0.06 0.51 -0.75 4.34 4.17 2b8eA1 ARG 584 HB2 0.01 0.13 0.17 -0.04 1.90 2.17 2b8eA1 ARG 584 HB3 0.01 -0.04 0.03 -0.04 1.80 1.76 2b8eA1 ARG 584 HG2 0.02 -0.02 0.02 -0.04 1.67 1.65 2b8eA1 ARG 584 HG3 0.03 0.22 0.09 -0.04 1.67 1.97 2b8eA1 ARG 584 HD2 0.02 -0.01 0.02 -0.04 3.22 3.21 2b8eA1 ARG 584 HD3 0.02 -0.02 0.01 -0.04 3.22 3.19 2b8eA1 GLU 585 H 0.00 0.42 -0.16 -0.55 8.60 8.31 2b8eA1 GLU 585 HA -0.01 0.01 0.43 -0.75 4.29 3.98 2b8eA1 GLU 585 HB2 -0.01 0.12 0.25 -0.04 2.09 2.41 2b8eA1 GLU 585 HB3 -0.02 -0.09 0.02 -0.04 1.99 1.86 2b8eA1 GLU 585 HG2 -0.01 -0.04 0.05 -0.04 2.34 2.30 2b8eA1 GLU 585 HG3 -0.00 0.13 0.05 -0.04 2.34 2.48 2b8eA1 LEU 586 H -0.01 0.50 -0.14 -0.55 8.37 8.17 2b8eA1 LEU 586 HA -0.03 0.06 0.58 -0.75 4.35 4.21 2b8eA1 LEU 586 HB2 -0.02 0.01 0.00 -0.04 1.64 1.60 2b8eA1 LEU 586 HB3 -0.04 -0.01 0.01 -0.04 1.64 1.56 2b8eA1 LEU 586 HG -0.04 0.05 -0.04 -0.04 1.64 1.57 2b8eA1 LEU 586 HD13 -0.09 -0.02 -0.08 -0.04 0.93 0.70 2b8eA1 LEU 586 HD23 -0.08 0.01 -0.17 -0.04 0.89 0.61 2b8eA1 ASN 587 H 0.00 0.21 -0.46 -0.55 8.53 7.73 2b8eA1 ASN 587 HA 0.01 -0.00 0.33 -0.75 4.76 4.34 2b8eA1 ASN 587 HB2 0.00 -0.02 -0.21 -0.04 2.88 2.61 2b8eA1 ASN 587 HB3 0.00 0.19 0.16 -0.04 2.79 3.11 2b8eA1 ASN 587 HD21 0.01 -0.05 0.02 -0.04 7.03 6.97 2b8eA1 ASN 587 HD22 0.01 -0.01 0.02 -0.04 7.74 7.71 2b8eA1 LEU 588 H 0.02 0.43 -0.00 -0.55 8.37 8.26 2b8eA1 LEU 588 HA 0.03 0.11 0.41 -0.75 4.35 4.15 2b8eA1 LEU 588 HB2 0.03 -0.05 0.11 -0.04 1.64 1.69 2b8eA1 LEU 588 HB3 0.04 -0.02 -0.14 -0.04 1.64 1.48 2b8eA1 LEU 588 HG 0.06 -0.01 0.02 -0.04 1.64 1.66 2b8eA1 LEU 588 HD13 0.03 0.01 -0.14 -0.04 0.93 0.79 2b8eA1 LEU 588 HD23 0.02 -0.03 -0.07 -0.04 0.89 0.77 2b8eA1 ASP 589 H 0.04 0.59 0.39 -0.55 8.40 8.87 2b8eA1 ASP 589 HA 0.03 0.13 0.72 -0.75 4.63 4.77 2b8eA1 ASP 589 HB2 0.04 0.05 0.13 -0.04 2.71 2.88 2b8eA1 ASP 589 HB3 0.03 -0.04 0.08 -0.04 2.70 2.73 2b8eA1 LEU 590 H 0.05 0.33 0.26 -0.55 8.37 8.46 2b8eA1 LEU 590 HA 0.07 0.16 0.78 -0.75 4.35 4.62 2b8eA1 LEU 590 HB2 0.05 -0.08 -0.07 -0.04 1.64 1.50 2b8eA1 LEU 590 HB3 0.07 -0.03 -0.08 -0.04 1.64 1.56 2b8eA1 LEU 590 HG 0.04 -0.03 -0.61 -0.04 1.64 1.00 2b8eA1 LEU 590 HD13 0.04 0.00 -0.21 -0.04 0.93 0.72 2b8eA1 LEU 590 HD23 0.05 0.04 -0.03 -0.04 0.89 0.90 2b8eA1 VAL 591 H 0.13 0.29 0.07 -0.55 8.24 8.19 2b8eA1 VAL 591 HA 0.04 0.15 0.80 -0.75 4.13 4.36 2b8eA1 VAL 591 HB 0.25 -0.02 0.01 -0.04 2.12 2.32 2b8eA1 VAL 591 HG13 -0.03 -0.02 -0.23 -0.04 0.97 0.65 2b8eA1 VAL 591 HG23 0.09 0.04 -0.31 -0.04 0.95 0.73 2b8eA1 ILE 592 H -0.03 0.26 0.07 -0.55 8.25 8.00 2b8eA1 ILE 592 HA 0.13 0.18 0.87 -0.75 4.18 4.60 2b8eA1 ILE 592 HB 0.01 -0.03 0.22 -0.04 1.89 2.05 2b8eA1 ILE 592 HG12 0.13 0.08 -0.15 -0.04 1.49 1.51 2b8eA1 ILE 592 HG13 0.08 -0.08 -0.25 -0.04 1.21 0.92 2b8eA1 ILE 592 HG23 0.06 0.01 -0.07 -0.04 0.93 0.89 2b8eA1 ILE 592 HD13 0.07 0.02 -0.09 -0.04 0.88 0.84 2b8eA1 ALA 593 H -1.56 0.17 0.01 -0.55 8.40 6.48 2b8eA1 ALA 593 HA -0.49 0.21 0.90 -0.75 4.34 4.20 2b8eA1 ALA 593 HB3 -1.65 0.04 -0.07 -0.04 1.41 -0.31 2b8eA1 GLU 594 H -0.43 0.49 -0.05 -0.55 8.60 8.06 2b8eA1 GLU 594 HA -0.14 0.13 0.17 -0.75 4.29 3.70 2b8eA1 GLU 594 HB2 -0.08 0.05 -0.25 -0.04 2.09 1.77 2b8eA1 GLU 594 HB3 0.03 -0.01 0.20 -0.04 1.99 2.17 2b8eA1 GLU 594 HG2 -0.03 0.04 -0.01 -0.04 2.34 2.29 2b8eA1 GLU 594 HG3 -0.25 0.09 -0.02 -0.04 2.34 2.11 2b8eA1 VAL 595 H -0.13 0.47 -0.07 -0.55 8.24 7.96 2b8eA1 VAL 595 HA -0.01 0.13 0.80 -0.75 4.13 4.30 2b8eA1 VAL 595 HB -0.04 -0.02 -0.10 -0.04 2.12 1.92 2b8eA1 VAL 595 HG13 0.01 0.01 -0.34 -0.04 0.97 0.61 2b8eA1 VAL 595 HG23 -0.03 0.05 -0.26 -0.04 0.95 0.68 2b8eA1 LEU 596 H 0.01 0.18 0.11 -0.55 8.37 8.13 2b8eA1 LEU 596 HA -0.02 0.10 0.46 -0.75 4.35 4.14 2b8eA1 LEU 596 HB2 0.04 -0.05 0.06 -0.04 1.64 1.65 2b8eA1 LEU 596 HB3 0.03 -0.02 0.10 -0.04 1.64 1.71 2b8eA1 LEU 596 HG 0.03 0.10 0.05 -0.04 1.64 1.78 2b8eA1 LEU 596 HD13 0.05 0.02 -0.03 -0.04 0.93 0.92 2b8eA1 LEU 596 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.82 2b8eA1 PRO 597 HA -0.05 0.08 0.40 -0.51 4.44 4.36 2b8eA1 PRO 597 HB2 -0.20 0.14 0.04 -0.04 2.28 2.23 2b8eA1 PRO 597 HB3 -0.10 0.03 0.13 -0.04 2.02 2.05 2b8eA1 PRO 597 HG2 -0.18 -0.02 0.13 -0.04 2.03 1.92 2b8eA1 PRO 597 HG3 -0.13 0.08 0.12 -0.04 2.03 2.05 2b8eA1 PRO 597 HD2 -0.04 0.06 0.25 -0.04 3.68 3.90 2b8eA1 PRO 597 HD3 -0.07 0.14 0.21 -0.04 3.65 3.89 2b8eA1 HIS 598 H -0.03 0.10 -0.21 -0.55 8.41 7.73 2b8eA1 HIS 598 HA -0.02 0.11 0.35 -0.75 4.63 4.32 2b8eA1 HIS 598 HB2 -0.01 -0.05 0.03 -0.04 3.26 3.19 2b8eA1 HIS 598 HB3 -0.01 0.06 0.01 -0.04 3.20 3.22 2b8eA1 HIS 598 HD2 -0.01 -0.03 0.03 -0.04 6.97 6.92 2b8eA1 HIS 598 HE1 -0.01 0.04 0.01 -0.04 7.75 7.75 2b8eA1 GLN 599 H 0.04 0.39 -0.52 -0.55 8.47 7.84 2b8eA1 GLN 599 HA 0.03 0.21 0.91 -0.75 4.36 4.75 2b8eA1 GLN 599 HB2 0.03 0.02 0.05 -0.04 2.15 2.21 2b8eA1 GLN 599 HB3 0.04 0.03 -0.01 -0.04 2.02 2.03 2b8eA1 GLN 599 HG2 0.04 -0.04 0.03 -0.04 2.40 2.38 2b8eA1 GLN 599 HG3 0.02 0.04 -0.04 -0.04 2.39 2.37 2b8eA1 GLN 599 HE21 0.04 0.07 0.02 -0.04 6.97 7.06 2b8eA1 GLN 599 HE22 0.04 0.01 -0.03 -0.04 7.69 7.67 2b8eA1 LYS 600 H -0.01 0.41 -0.14 -0.55 8.42 8.13 2b8eA1 LYS 600 HA 0.01 0.08 0.30 -0.75 4.32 3.95 2b8eA1 LYS 600 HB2 -0.07 0.02 0.07 -0.04 1.87 1.85 2b8eA1 LYS 600 HB3 -0.02 0.02 -0.06 -0.04 1.79 1.69 2b8eA1 LYS 600 HG2 0.05 0.02 -0.12 -0.04 1.46 1.36 2b8eA1 LYS 600 HG3 -0.00 0.10 -0.08 -0.04 1.46 1.44 2b8eA1 LYS 600 HD2 0.02 0.02 0.01 -0.04 1.69 1.70 2b8eA1 LYS 600 HD3 0.17 -0.00 -0.05 -0.04 1.68 1.76 2b8eA1 LYS 600 HE2 0.03 0.01 -0.14 -0.04 2.99 2.85 2b8eA1 LYS 600 HE3 -0.01 -0.00 -0.16 -0.04 2.99 2.78 2b8eA1 SER 601 H -0.08 0.19 -0.28 -0.55 8.46 7.75 2b8eA1 SER 601 HA -0.18 0.07 0.28 -0.75 4.49 3.91 2b8eA1 SER 601 HB2 -0.09 -0.07 -0.14 -0.04 3.95 3.61 2b8eA1 SER 601 HB3 -0.04 0.05 -0.05 -0.04 3.93 3.85 2b8eA1 GLU 602 H -0.02 0.14 -0.38 -0.55 8.60 7.79 2b8eA1 GLU 602 HA -0.01 0.07 0.40 -0.75 4.29 4.00 2b8eA1 GLU 602 HB2 0.00 -0.02 0.08 -0.04 2.09 2.11 2b8eA1 GLU 602 HB3 0.01 0.13 0.09 -0.04 1.99 2.17 2b8eA1 GLU 602 HG2 0.01 -0.01 -0.02 -0.04 2.34 2.28 2b8eA1 GLU 602 HG3 0.01 0.01 -0.18 -0.04 2.34 2.14 2b8eA1 GLU 603 H -0.00 0.41 -0.19 -0.55 8.60 8.28 2b8eA1 GLU 603 HA 0.03 0.03 0.44 -0.75 4.29 4.03 2b8eA1 GLU 603 HB2 0.03 0.13 0.14 -0.04 2.09 2.34 2b8eA1 GLU 603 HB3 0.05 -0.03 -0.03 -0.04 1.99 1.94 2b8eA1 GLU 603 HG2 0.03 0.07 -0.05 -0.04 2.34 2.35 2b8eA1 GLU 603 HG3 0.04 -0.03 -0.06 -0.04 2.34 2.25 2b8eA1 VAL 604 H -0.03 0.45 -0.26 -0.55 8.24 7.85 2b8eA1 VAL 604 HA 0.03 0.01 0.33 -0.75 4.13 3.76 2b8eA1 VAL 604 HB -0.11 0.17 0.14 -0.04 2.12 2.27 2b8eA1 VAL 604 HG13 -0.03 0.01 -0.25 -0.04 0.97 0.66 2b8eA1 VAL 604 HG23 -0.14 0.02 -0.07 -0.04 0.95 0.71 2b8eA1 LYS 605 H -0.02 0.42 -0.12 -0.55 8.42 8.14 2b8eA1 LYS 605 HA -0.01 0.08 0.30 -0.75 4.32 3.94 2b8eA1 LYS 605 HB2 -0.02 0.03 0.11 -0.04 1.87 1.95 2b8eA1 LYS 605 HB3 -0.01 0.05 0.08 -0.04 1.79 1.87 2b8eA1 LYS 605 HG2 -0.00 -0.01 -0.12 -0.04 1.46 1.30 2b8eA1 LYS 605 HG3 -0.01 0.05 0.03 -0.04 1.46 1.48 2b8eA1 LYS 605 HD2 -0.01 0.00 -0.02 -0.04 1.69 1.62 2b8eA1 LYS 605 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.60 2b8eA1 LYS 605 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.93 2b8eA1 LYS 605 HE3 -0.00 0.00 -0.05 -0.04 2.99 2.90 2b8eA1 LYS 606 H 0.01 0.39 -0.32 -0.55 8.42 7.95 2b8eA1 LYS 606 HA 0.01 0.02 0.35 -0.75 4.32 3.94 2b8eA1 LYS 606 HB2 0.03 0.15 0.08 -0.04 1.87 2.09 2b8eA1 LYS 606 HB3 0.03 -0.06 0.02 -0.04 1.79 1.74 2b8eA1 LYS 606 HG2 0.02 -0.07 0.02 -0.04 1.46 1.39 2b8eA1 LYS 606 HG3 0.02 0.41 0.14 -0.04 1.46 1.99 2b8eA1 LYS 606 HD2 0.03 -0.07 -0.07 -0.04 1.69 1.54 2b8eA1 LYS 606 HD3 0.04 -0.03 -0.02 -0.04 1.68 1.63 2b8eA1 LYS 606 HE2 0.04 0.03 -0.02 -0.04 2.99 3.00 2b8eA1 LYS 606 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.95 2b8eA1 LEU 607 H 0.02 0.43 -0.27 -0.55 8.37 8.01 2b8eA1 LEU 607 HA 0.03 0.03 0.50 -0.75 4.35 4.16 2b8eA1 LEU 607 HB2 0.04 0.17 0.11 -0.04 1.64 1.92 2b8eA1 LEU 607 HB3 0.03 -0.06 -0.05 -0.04 1.64 1.52 2b8eA1 LEU 607 HG 0.05 0.03 -0.03 -0.04 1.64 1.66 2b8eA1 LEU 607 HD13 0.06 -0.02 -0.13 -0.04 0.93 0.79 2b8eA1 LEU 607 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.81 2b8eA1 GLN 608 H 0.01 0.44 -0.32 -0.55 8.47 8.05 2b8eA1 GLN 608 HA 0.01 0.25 0.55 -0.75 4.36 4.41 2b8eA1 GLN 608 HB2 0.00 0.13 0.13 -0.04 2.15 2.38 2b8eA1 GLN 608 HB3 0.00 -0.04 0.21 -0.04 2.02 2.15 2b8eA1 GLN 608 HG2 0.01 -0.15 0.03 -0.04 2.40 2.24 2b8eA1 GLN 608 HG3 0.00 0.39 -0.01 -0.04 2.39 2.73 2b8eA1 GLN 608 HE21 -0.01 0.44 0.01 -0.04 6.97 7.37 2b8eA1 GLN 608 HE22 -0.00 -0.16 0.04 -0.04 7.69 7.52 2b8eA1 ALA 609 H 0.01 0.22 -1.01 -0.55 8.40 7.07 2b8eA1 ALA 609 HA 0.01 0.08 0.61 -0.75 4.34 4.29 2b8eA1 ALA 609 HB3 0.01 -0.00 0.09 -0.04 1.41 1.47 2b8eA1 LYS 610 H 0.01 0.33 -0.06 -0.55 8.42 8.15 2b8eA1 LYS 610 HA 0.01 0.18 0.90 -0.75 4.32 4.65 2b8eA1 LYS 610 HB2 0.02 0.02 0.04 -0.04 1.87 1.90 2b8eA1 LYS 610 HB3 0.01 -0.03 0.05 -0.04 1.79 1.79 2b8eA1 LYS 610 HG2 0.01 -0.03 -0.41 -0.04 1.46 0.99 2b8eA1 LYS 610 HG3 0.01 -0.05 -0.05 -0.04 1.46 1.32 2b8eA1 LYS 610 HD2 0.01 -0.03 0.05 -0.04 1.69 1.67 2b8eA1 LYS 610 HD3 0.01 0.15 0.11 -0.04 1.68 1.91 2b8eA1 LYS 610 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 2b8eA1 LYS 610 HE3 0.01 -0.05 -0.02 -0.04 2.99 2.89 2b8eA1 GLU 611 H 0.01 0.31 0.20 -0.55 8.60 8.58 2b8eA1 GLU 611 HA 0.01 0.20 0.72 -0.75 4.29 4.47 2b8eA1 GLU 611 HB2 0.01 -0.01 -0.13 -0.04 2.09 1.91 2b8eA1 GLU 611 HB3 0.01 -0.04 -0.05 -0.04 1.99 1.86 2b8eA1 GLU 611 HG2 0.01 0.03 -0.10 -0.04 2.34 2.23 2b8eA1 GLU 611 HG3 0.01 0.23 0.06 -0.04 2.34 2.59 2b8eA1 VAL 612 H 0.00 0.19 0.20 -0.55 8.24 8.09 2b8eA1 VAL 612 HA 0.00 0.12 0.70 -0.75 4.13 4.20 2b8eA1 VAL 612 HB -0.00 -0.09 0.29 -0.04 2.12 2.28 2b8eA1 VAL 612 HG13 -0.00 -0.00 -0.24 -0.04 0.97 0.68 2b8eA1 VAL 612 HG23 0.00 0.03 0.02 -0.04 0.95 0.96 2b8eA1 VAL 613 H 0.01 0.18 0.15 -0.55 8.24 8.03 2b8eA1 VAL 613 HA 0.00 0.40 1.13 -0.75 4.13 4.91 2b8eA1 VAL 613 HB 0.02 -0.08 0.08 -0.04 2.12 2.11 2b8eA1 VAL 613 HG13 0.06 -0.02 -0.36 -0.04 0.97 0.61 2b8eA1 VAL 613 HG23 0.02 0.05 -0.29 -0.04 0.95 0.69 2b8eA1 ALA 614 H -0.03 0.81 0.44 -0.55 8.40 9.08 2b8eA1 ALA 614 HA 0.00 0.21 0.96 -0.75 4.34 4.76 2b8eA1 ALA 614 HB3 -0.07 -0.00 0.07 -0.04 1.41 1.37 2b8eA1 PHE 615 H 0.11 0.56 0.29 -0.55 8.34 8.75 2b8eA1 PHE 615 HA -0.11 0.21 0.97 -0.75 4.62 4.94 2b8eA1 PHE 615 HB2 -0.05 0.01 -0.06 -0.04 3.15 3.01 2b8eA1 PHE 615 HB3 -0.04 -0.02 0.06 -0.04 3.06 3.02 2b8eA1 PHE 615 HD2 -0.03 -0.01 -0.25 -0.04 7.28 6.94 2b8eA1 PHE 615 HE2 -0.02 -0.08 -0.16 -0.04 7.38 7.08 2b8eA1 PHE 615 HZ -0.02 -0.09 -0.09 -0.04 7.32 7.08 2b8eA1 VAL 616 H -0.73 0.91 0.36 -0.55 8.24 8.23 2b8eA1 VAL 616 HA -0.15 0.34 1.09 -0.75 4.13 4.66 2b8eA1 VAL 616 HB -0.53 -0.06 0.15 -0.04 2.12 1.64 2b8eA1 VAL 616 HG13 0.05 -0.01 -0.14 -0.04 0.97 0.83 2b8eA1 VAL 616 HG23 -0.43 0.02 -0.24 -0.04 0.95 0.25 2b8eA1 GLY 617 H -0.01 0.64 0.30 -0.55 8.43 8.82 2b8eA1 GLY 617 HA2 -0.07 0.18 0.91 -0.51 4.01 4.53 2b8eA1 GLY 617 HA3 0.12 -0.11 0.34 -0.51 4.01 3.86 2b8eA1 ASP 618 H 0.07 0.06 0.16 -0.55 8.40 8.13 2b8eA1 ASP 618 HA 0.02 0.42 0.83 -0.75 4.63 5.15 2b8eA1 ASP 618 HB2 0.02 0.09 0.24 -0.04 2.71 3.02 2b8eA1 ASP 618 HB3 0.02 0.13 0.08 -0.04 2.70 2.89 2b8eA1 GLY 619 H 0.08 0.06 -0.25 -0.55 8.43 7.77 2b8eA1 GLY 619 HA2 0.04 0.13 0.25 -0.51 4.01 3.93 2b8eA1 GLY 619 HA3 0.03 0.23 0.38 -0.51 4.01 4.14 2b8eA1 ILE 620 H 0.02 0.23 -0.83 -0.55 8.25 7.13 2b8eA1 ILE 620 HA 0.01 0.37 0.97 -0.75 4.18 4.77 2b8eA1 ILE 620 HB 0.00 -0.09 -0.08 -0.04 1.89 1.68 2b8eA1 ILE 620 HG12 0.01 0.17 0.07 -0.04 1.49 1.70 2b8eA1 ILE 620 HG13 0.00 -0.01 -0.01 -0.04 1.21 1.15 2b8eA1 ILE 620 HG23 -0.00 0.01 -0.09 -0.04 0.93 0.80 2b8eA1 ILE 620 HD13 0.01 0.01 -0.12 -0.04 0.88 0.73 2b8eA1 ASN 621 H 0.01 0.11 0.06 -0.55 8.53 8.17 2b8eA1 ASN 621 HA -0.02 0.25 0.81 -0.75 4.76 5.05 2b8eA1 ASN 621 HB2 -0.01 -0.04 0.17 -0.04 2.88 2.96 2b8eA1 ASN 621 HB3 -0.04 -0.01 0.19 -0.04 2.79 2.89 2b8eA1 ASN 621 HD21 -0.01 0.04 -0.02 -0.04 7.03 7.00 2b8eA1 ASN 621 HD22 -0.01 -0.02 -0.23 -0.04 7.74 7.44 2b8eA1 ASP 622 H 0.02 -0.03 -0.50 -0.55 8.40 7.34 2b8eA1 ASP 622 HA -0.03 0.20 0.42 -0.75 4.63 4.47 2b8eA1 ASP 622 HB2 0.12 0.06 0.05 -0.04 2.71 2.90 2b8eA1 ASP 622 HB3 0.06 0.03 -0.18 -0.04 2.70 2.58 2b8eA1 ALA 623 H -0.01 0.27 -0.29 -0.55 8.40 7.82 2b8eA1 ALA 623 HA 0.00 0.05 0.24 -0.75 4.34 3.88 2b8eA1 ALA 623 HB3 -0.01 0.09 0.10 -0.04 1.41 1.55 2b8eA1 PRO 624 HA -0.06 0.12 0.44 -0.51 4.44 4.43 2b8eA1 PRO 624 HB2 -0.06 0.02 -0.03 -0.04 2.28 2.17 2b8eA1 PRO 624 HB3 -0.03 0.07 0.07 -0.04 2.02 2.09 2b8eA1 PRO 624 HG2 -0.08 -0.03 -0.06 -0.04 2.03 1.82 2b8eA1 PRO 624 HG3 -0.03 0.08 -0.01 -0.04 2.03 2.03 2b8eA1 PRO 624 HD2 -0.05 -0.08 -0.31 -0.04 3.68 3.20 2b8eA1 PRO 624 HD3 -0.03 0.18 0.02 -0.04 3.65 3.78 2b8eA1 ALA 625 H -0.21 0.29 -0.33 -0.55 8.40 7.60 2b8eA1 ALA 625 HA -0.38 0.06 0.45 -0.75 4.34 3.72 2b8eA1 ALA 625 HB3 -1.12 0.00 -0.06 -0.04 1.41 0.19 2b8eA1 LEU 626 H -0.17 0.28 -0.14 -0.55 8.37 7.79 2b8eA1 LEU 626 HA 0.05 0.02 0.40 -0.75 4.35 4.06 2b8eA1 LEU 626 HB2 0.01 0.16 0.16 -0.04 1.64 1.93 2b8eA1 LEU 626 HB3 0.03 0.02 -0.03 -0.04 1.64 1.62 2b8eA1 LEU 626 HG 0.23 0.04 -0.05 -0.04 1.64 1.82 2b8eA1 LEU 626 HD13 0.24 -0.07 -0.16 -0.04 0.93 0.90 2b8eA1 LEU 626 HD23 0.07 0.03 -0.28 -0.04 0.89 0.67 2b8eA1 ALA 627 H -0.07 0.37 -0.13 -0.55 8.40 8.03 2b8eA1 ALA 627 HA -0.02 0.04 0.37 -0.75 4.34 3.98 2b8eA1 ALA 627 HB3 -0.03 -0.01 0.04 -0.04 1.41 1.37 2b8eA1 GLN 628 H -0.10 0.29 -0.26 -0.55 8.47 7.85 2b8eA1 GLN 628 HA -0.04 0.01 0.40 -0.75 4.36 3.97 2b8eA1 GLN 628 HB2 -0.08 -0.06 0.12 -0.04 2.15 2.09 2b8eA1 GLN 628 HB3 -0.14 -0.01 0.18 -0.04 2.02 2.01 2b8eA1 GLN 628 HG2 -0.07 0.05 0.02 -0.04 2.40 2.36 2b8eA1 GLN 628 HG3 -0.05 0.01 -0.36 -0.04 2.39 1.95 2b8eA1 GLN 628 HE21 -0.02 -0.02 0.02 -0.04 6.97 6.90 2b8eA1 GLN 628 HE22 -0.02 0.02 -0.04 -0.04 7.69 7.61 2b8eA1 ALA 629 H -0.09 0.37 -0.21 -0.55 8.40 7.92 2b8eA1 ALA 629 HA -0.01 -0.03 0.30 -0.75 4.34 3.85 2b8eA1 ALA 629 HB3 0.05 0.02 -0.03 -0.04 1.41 1.41 2b8eA1 ASP 630 H 0.01 0.32 0.30 -0.55 8.40 8.48 2b8eA1 ASP 630 HA -0.00 0.12 0.58 -0.75 4.63 4.58 2b8eA1 ASP 630 HB2 0.00 0.07 0.06 -0.04 2.71 2.81 2b8eA1 ASP 630 HB3 0.00 -0.01 0.03 -0.04 2.70 2.68 2b8eA1 LEU 631 H 0.02 0.38 0.11 -0.55 8.37 8.33 2b8eA1 LEU 631 HA 0.01 0.13 0.76 -0.75 4.35 4.49 2b8eA1 LEU 631 HB2 -0.00 0.06 -0.22 -0.04 1.64 1.44 2b8eA1 LEU 631 HB3 -0.00 -0.07 0.07 -0.04 1.64 1.59 2b8eA1 LEU 631 HG -0.00 -0.05 -0.32 -0.04 1.64 1.22 2b8eA1 LEU 631 HD13 0.00 0.02 -0.01 -0.04 0.93 0.90 2b8eA1 LEU 631 HD23 -0.01 -0.01 -0.11 -0.04 0.89 0.72 2b8eA1 GLY 632 H 0.02 0.16 0.09 -0.55 8.43 8.15 2b8eA1 GLY 632 HA2 0.10 0.16 0.94 -0.51 4.01 4.69 2b8eA1 GLY 632 HA3 0.05 0.04 0.38 -0.51 4.01 3.97 2b8eA1 ILE 633 H 0.05 0.82 0.38 -0.55 8.25 8.95 2b8eA1 ILE 633 HA 0.01 0.30 1.00 -0.75 4.18 4.74 2b8eA1 ILE 633 HB -0.05 -0.04 0.10 -0.04 1.89 1.85 2b8eA1 ILE 633 HG12 -0.01 0.00 -0.20 -0.04 1.49 1.24 2b8eA1 ILE 633 HG13 -0.02 -0.00 -0.43 -0.04 1.21 0.73 2b8eA1 ILE 633 HG23 -0.00 -0.01 -0.23 -0.04 0.93 0.65 2b8eA1 ILE 633 HD13 -0.04 0.00 -0.15 -0.04 0.88 0.64 2b8eA1 ALA 634 H 0.02 0.67 0.25 -0.55 8.40 8.79 2b8eA1 ALA 634 HA 0.04 0.12 0.74 -0.75 4.34 4.48 2b8eA1 ALA 634 HB3 0.03 0.00 -0.18 -0.04 1.41 1.21 2b8eA1 VAL 635 H 0.02 0.48 0.37 -0.55 8.24 8.56 2b8eA1 VAL 635 HA 0.02 0.24 0.93 -0.75 4.13 4.57 2b8eA1 VAL 635 HB 0.03 -0.01 -0.00 -0.04 2.12 2.09 2b8eA1 VAL 635 HG13 0.02 0.04 -0.10 -0.04 0.97 0.89 2b8eA1 VAL 635 HG23 0.04 -0.02 -0.26 -0.04 0.95 0.67 2b8eA1 GLY 636 H 0.01 0.51 -0.14 -0.55 8.43 8.27 2b8eA1 GLY 636 HA2 0.00 -0.00 -0.17 -0.51 4.01 3.33 2b8eA1 GLY 636 HA3 0.01 0.05 0.18 -0.51 4.01 3.73 2b8eA1 SER 645 HA 0.01 -0.04 0.20 -0.75 4.49 3.90 2b8eA1 SER 645 HB2 0.01 -0.02 0.04 -0.04 3.95 3.94 2b8eA1 SER 645 HB3 0.01 -0.00 0.30 -0.04 3.93 4.20 2b8eA1 GLY 646 H 0.01 0.34 0.04 -0.55 8.43 8.28 2b8eA1 GLY 646 HA2 0.01 0.04 0.39 -0.51 4.01 3.95 2b8eA1 GLY 646 HA3 0.02 -0.02 0.10 -0.51 4.01 3.61 2b8eA1 ASP 647 H 0.01 0.14 0.15 -0.55 8.40 8.15 2b8eA1 ASP 647 HA 0.01 0.02 0.41 -0.75 4.63 4.31 2b8eA1 ASP 647 HB2 0.01 0.13 0.24 -0.04 2.71 3.04 2b8eA1 ASP 647 HB3 0.00 -0.06 0.09 -0.04 2.70 2.70 2b8eA1 ILE 648 H 0.01 0.57 0.11 -0.55 8.25 8.40 2b8eA1 ILE 648 HA 0.01 0.16 0.90 -0.75 4.18 4.49 2b8eA1 ILE 648 HB 0.00 -0.02 0.03 -0.04 1.89 1.87 2b8eA1 ILE 648 HG12 0.00 0.05 -0.17 -0.04 1.49 1.33 2b8eA1 ILE 648 HG13 0.00 -0.05 -0.26 -0.04 1.21 0.86 2b8eA1 ILE 648 HG23 0.00 -0.00 -0.17 -0.04 0.93 0.72 2b8eA1 ILE 648 HD13 0.00 0.00 -0.17 -0.04 0.88 0.67 2b8eA1 VAL 649 H 0.01 0.24 0.08 -0.55 8.24 8.02 2b8eA1 VAL 649 HA 0.01 0.21 0.87 -0.75 4.13 4.47 2b8eA1 VAL 649 HB 0.01 -0.03 0.02 -0.04 2.12 2.08 2b8eA1 VAL 649 HG13 0.01 -0.02 -0.26 -0.04 0.97 0.66 2b8eA1 VAL 649 HG23 0.01 0.02 -0.40 -0.04 0.95 0.54 2b8eA1 LEU 650 H 0.01 0.76 0.17 -0.55 8.37 8.77 2b8eA1 LEU 650 HA 0.01 0.08 0.85 -0.75 4.35 4.53 2b8eA1 LEU 650 HB2 0.01 0.09 0.14 -0.04 1.64 1.84 2b8eA1 LEU 650 HB3 0.01 -0.12 0.00 -0.04 1.64 1.49 2b8eA1 LEU 650 HG 0.01 -0.01 -0.37 -0.04 1.64 1.23 2b8eA1 LEU 650 HD13 0.02 -0.02 -0.34 -0.04 0.93 0.55 2b8eA1 LEU 650 HD23 0.01 0.01 -0.04 -0.04 0.89 0.83 2b8eA1 ILE 651 H 0.01 0.13 0.09 -0.55 8.25 7.93 2b8eA1 ILE 651 HA 0.01 0.31 0.35 -0.75 4.18 4.09 2b8eA1 ILE 651 HB 0.00 0.01 0.06 -0.04 1.89 1.93 2b8eA1 ILE 651 HG12 0.00 -0.04 0.08 -0.04 1.49 1.50 2b8eA1 ILE 651 HG13 0.00 -0.01 -0.25 -0.04 1.21 0.92 2b8eA1 ILE 651 HG23 0.00 0.01 0.01 -0.04 0.93 0.92 2b8eA1 ILE 651 HD13 0.00 0.00 -0.02 -0.04 0.88 0.82 2b8eA1 ARG 652 H 0.01 0.01 -0.16 -0.55 8.46 7.76 2b8eA1 ARG 652 HA 0.00 0.17 0.65 -0.75 4.34 4.40 2b8eA1 ARG 652 HB2 0.00 0.05 0.04 -0.04 1.90 1.96 2b8eA1 ARG 652 HB3 0.00 -0.17 0.14 -0.04 1.80 1.73 2b8eA1 ARG 652 HG2 0.00 0.05 0.02 -0.04 1.67 1.70 2b8eA1 ARG 652 HG3 0.00 -0.03 0.02 -0.04 1.67 1.62 2b8eA1 ARG 652 HD2 0.00 0.06 0.01 -0.04 3.22 3.25 2b8eA1 ARG 652 HD3 0.00 -0.00 0.03 -0.04 3.22 3.21 2b8eA1 ASP 653 H -0.00 0.14 0.17 -0.55 8.40 8.16 2b8eA1 ASP 653 HA 0.00 0.22 0.61 -0.75 4.63 4.70 2b8eA1 ASP 653 HB2 -0.01 0.11 0.08 -0.04 2.71 2.86 2b8eA1 ASP 653 HB3 -0.00 0.03 0.08 -0.04 2.70 2.76 2b8eA1 ASP 654 H -0.00 -0.00 -0.15 -0.55 8.40 7.70 2b8eA1 ASP 654 HA -0.01 0.04 0.49 -0.75 4.63 4.39 2b8eA1 ASP 654 HB2 -0.01 0.04 0.12 -0.04 2.71 2.82 2b8eA1 ASP 654 HB3 -0.00 -0.00 0.13 -0.04 2.70 2.79 2b8eA1 LEU 655 H -0.03 0.18 0.19 -0.55 8.37 8.17 2b8eA1 LEU 655 HA 0.03 0.12 0.28 -0.75 4.35 4.03 2b8eA1 LEU 655 HB2 -0.07 0.02 -0.08 -0.04 1.64 1.47 2b8eA1 LEU 655 HB3 -0.03 0.06 0.05 -0.04 1.64 1.68 2b8eA1 LEU 655 HG -0.06 -0.06 0.10 -0.04 1.64 1.58 2b8eA1 LEU 655 HD13 -0.30 0.03 -0.02 -0.04 0.93 0.60 2b8eA1 LEU 655 HD23 0.03 0.07 -0.06 -0.04 0.89 0.89 2b8eA1 ARG 656 H -0.00 0.01 -0.51 -0.55 8.46 7.40 2b8eA1 ARG 656 HA 0.01 0.16 0.42 -0.75 4.34 4.18 2b8eA1 ARG 656 HB2 0.00 -0.04 -0.02 -0.04 1.90 1.80 2b8eA1 ARG 656 HB3 0.00 0.09 -0.01 -0.04 1.80 1.83 2b8eA1 ARG 656 HG2 -0.01 0.09 -0.04 -0.04 1.67 1.67 2b8eA1 ARG 656 HG3 -0.01 -0.13 -0.00 -0.04 1.67 1.48 2b8eA1 ARG 656 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.12 2b8eA1 ARG 656 HD3 -0.00 0.07 -0.04 -0.04 3.22 3.21 2b8eA1 ASP 657 H 0.01 0.43 -0.22 -0.55 8.40 8.08 2b8eA1 ASP 657 HA 0.01 0.08 0.37 -0.75 4.63 4.34 2b8eA1 ASP 657 HB2 0.01 0.16 0.02 -0.04 2.71 2.87 2b8eA1 ASP 657 HB3 0.01 0.01 0.01 -0.04 2.70 2.69 2b8eA1 VAL 658 H 0.04 0.17 -0.47 -0.55 8.24 7.43 2b8eA1 VAL 658 HA 0.03 0.07 0.36 -0.75 4.13 3.83 2b8eA1 VAL 658 HB 0.13 0.15 0.10 -0.04 2.12 2.45 2b8eA1 VAL 658 HG13 0.04 0.01 -0.21 -0.04 0.97 0.77 2b8eA1 VAL 658 HG23 0.07 -0.01 -0.12 -0.04 0.95 0.85 2b8eA1 VAL 659 H 0.05 0.36 -0.11 -0.55 8.24 7.99 2b8eA1 VAL 659 HA 0.04 0.10 0.32 -0.75 4.13 3.83 2b8eA1 VAL 659 HB 0.03 0.02 0.07 -0.04 2.12 2.19 2b8eA1 VAL 659 HG13 0.03 0.01 -0.08 -0.04 0.97 0.88 2b8eA1 VAL 659 HG23 0.07 0.05 0.07 -0.04 0.95 1.09 2b8eA1 ALA 660 H 0.02 0.27 -0.51 -0.55 8.40 7.62 2b8eA1 ALA 660 HA 0.01 0.07 0.47 -0.75 4.34 4.13 2b8eA1 ALA 660 HB3 0.01 -0.01 0.04 -0.04 1.41 1.41 2b8eA1 ALA 661 H 0.01 0.47 -0.15 -0.55 8.40 8.19 2b8eA1 ALA 661 HA 0.01 -0.03 0.31 -0.75 4.34 3.88 2b8eA1 ALA 661 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 2b8eA1 ILE 662 H 0.01 0.38 -0.27 -0.55 8.25 7.81 2b8eA1 ILE 662 HA -0.00 -0.01 0.30 -0.75 4.18 3.71 2b8eA1 ILE 662 HB 0.01 0.03 0.00 -0.04 1.89 1.88 2b8eA1 ILE 662 HG12 -0.02 -0.02 -0.08 -0.04 1.49 1.32 2b8eA1 ILE 662 HG13 -0.02 -0.01 -0.04 -0.04 1.21 1.10 2b8eA1 ILE 662 HG23 -0.00 0.02 -0.24 -0.04 0.93 0.67 2b8eA1 ILE 662 HD13 -0.02 -0.01 -0.09 -0.04 0.88 0.72 2b8eA1 GLN 663 H 0.01 0.23 -0.52 -0.55 8.47 7.65 2b8eA1 GLN 663 HA 0.01 0.08 0.18 -0.75 4.36 3.87