============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 16 0.840 -46.279 -9.571 -83.291 -99.200 -91.000 HIS 17 0.900 -37.874 -9.986 -83.787 -99.200 -91.000 PHE 30 1.000 -39.467 -3.433 -62.685 -99.200 -91.000 TYR 86 0.840 17.920 -1.058 -2.548 -99.200 -91.000 HIS 87 0.900 16.178 5.684 2.348 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wpqB1 MET 450 HA -0.00 -0.02 0.21 -0.75 4.52 3.95 2wpqB1 MET 450 HB2 -0.00 0.02 0.06 -0.04 2.15 2.19 2wpqB1 MET 450 HB3 -0.00 0.04 -0.08 -0.04 2.03 1.95 2wpqB1 MET 450 HG2 -0.00 0.05 0.03 -0.04 2.63 2.67 2wpqB1 MET 450 HG3 -0.00 0.01 0.05 -0.04 2.56 2.58 2wpqB1 MET 450 HE3 -0.00 0.02 0.02 -0.04 2.10 2.10 2wpqB1 LYS 451 H -0.00 0.18 0.18 -0.55 8.42 8.22 2wpqB1 LYS 451 HA -0.00 0.23 0.90 -0.75 4.32 4.70 2wpqB1 LYS 451 HB2 -0.00 0.04 0.08 -0.04 1.87 1.95 2wpqB1 LYS 451 HB3 -0.00 -0.00 0.09 -0.04 1.79 1.83 2wpqB1 LYS 451 HG2 -0.00 0.03 0.02 -0.04 1.46 1.48 2wpqB1 LYS 451 HG3 -0.00 -0.00 -0.01 -0.04 1.46 1.40 2wpqB1 LYS 451 HD2 -0.00 -0.03 0.21 -0.04 1.69 1.83 2wpqB1 LYS 451 HD3 -0.00 0.03 0.04 -0.04 1.68 1.71 2wpqB1 LYS 451 HE2 -0.00 0.03 0.02 -0.04 2.99 3.00 2wpqB1 LYS 451 HE3 -0.00 0.00 0.03 -0.04 2.99 2.97 2wpqB1 GLN 452 H 0.00 0.11 0.17 -0.55 8.47 8.20 2wpqB1 GLN 452 HA 0.00 0.19 0.68 -0.75 4.36 4.48 2wpqB1 GLN 452 HB2 0.00 0.02 0.13 -0.04 2.15 2.26 2wpqB1 GLN 452 HB3 0.00 0.03 0.05 -0.04 2.02 2.06 2wpqB1 GLN 452 HG2 0.00 -0.01 0.08 -0.04 2.40 2.43 2wpqB1 GLN 452 HG3 0.00 0.04 0.03 -0.04 2.39 2.42 2wpqB1 GLN 452 HE21 0.00 0.03 -0.01 -0.04 6.97 6.94 2wpqB1 GLN 452 HE22 0.00 0.01 -0.00 -0.04 7.69 7.66 2wpqB1 ILE 453 H 0.00 0.15 -0.00 -0.55 8.25 7.85 2wpqB1 ILE 453 HA 0.00 0.12 0.49 -0.75 4.18 4.03 2wpqB1 ILE 453 HB 0.00 0.05 0.09 -0.04 1.89 1.98 2wpqB1 ILE 453 HG12 0.00 0.00 0.05 -0.04 1.49 1.50 2wpqB1 ILE 453 HG13 0.00 0.00 0.06 -0.04 1.21 1.23 2wpqB1 ILE 453 HG23 0.00 0.02 -0.20 -0.04 0.93 0.71 2wpqB1 ILE 453 HD13 0.00 0.02 0.02 -0.04 0.88 0.88 2wpqB1 GLU 454 H 0.00 0.18 -0.45 -0.55 8.60 7.79 2wpqB1 GLU 454 HA 0.00 0.06 0.57 -0.75 4.29 4.16 2wpqB1 GLU 454 HB2 -0.00 0.33 0.09 -0.04 2.09 2.47 2wpqB1 GLU 454 HB3 -0.00 0.01 -0.02 -0.04 1.99 1.94 2wpqB1 GLU 454 HG2 -0.00 -0.07 -0.02 -0.04 2.34 2.22 2wpqB1 GLU 454 HG3 -0.00 0.07 0.05 -0.04 2.34 2.42 2wpqB1 ASP 455 H 0.00 0.29 -0.43 -0.55 8.40 7.70 2wpqB1 ASP 455 HA -0.00 0.04 0.54 -0.75 4.63 4.45 2wpqB1 ASP 455 HB2 -0.00 0.08 0.20 -0.04 2.71 2.95 2wpqB1 ASP 455 HB3 0.00 0.05 0.27 -0.04 2.70 2.97 2wpqB1 LYS 456 H 0.00 0.44 -0.36 -0.55 8.42 7.95 2wpqB1 LYS 456 HA 0.00 0.01 0.36 -0.75 4.32 3.94 2wpqB1 LYS 456 HB2 0.00 0.12 0.28 -0.04 1.87 2.23 2wpqB1 LYS 456 HB3 0.00 0.01 0.06 -0.04 1.79 1.82 2wpqB1 LYS 456 HG2 0.00 -0.02 0.02 -0.04 1.46 1.42 2wpqB1 LYS 456 HG3 0.00 -0.03 0.04 -0.04 1.46 1.43 2wpqB1 LYS 456 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.62 2wpqB1 LYS 456 HD3 0.00 0.09 0.01 -0.04 1.68 1.75 2wpqB1 LYS 456 HE2 0.00 -0.00 -0.00 -0.04 2.99 2.95 2wpqB1 LYS 456 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 2wpqB1 ILE 457 H 0.00 0.57 -0.01 -0.55 8.25 8.26 2wpqB1 ILE 457 HA 0.01 -0.00 0.47 -0.75 4.18 3.90 2wpqB1 ILE 457 HB 0.00 0.05 0.18 -0.04 1.89 2.08 2wpqB1 ILE 457 HG12 0.01 -0.03 0.05 -0.04 1.49 1.47 2wpqB1 ILE 457 HG13 0.00 0.05 0.06 -0.04 1.21 1.28 2wpqB1 ILE 457 HG23 0.00 -0.01 -0.07 -0.04 0.93 0.81 2wpqB1 ILE 457 HD13 0.00 -0.01 -0.04 -0.04 0.88 0.79 2wpqB1 GLU 458 H 0.00 0.56 -0.28 -0.55 8.60 8.34 2wpqB1 GLU 458 HA 0.00 -0.00 0.50 -0.75 4.29 4.03 2wpqB1 GLU 458 HB2 0.00 0.17 0.20 -0.04 2.09 2.42 2wpqB1 GLU 458 HB3 -0.00 -0.06 0.03 -0.04 1.99 1.92 2wpqB1 GLU 458 HG2 -0.00 -0.06 0.04 -0.04 2.34 2.27 2wpqB1 GLU 458 HG3 -0.00 0.18 0.09 -0.04 2.34 2.56 2wpqB1 GLU 459 H 0.01 0.53 -0.13 -0.55 8.60 8.46 2wpqB1 GLU 459 HA 0.01 0.01 0.49 -0.75 4.29 4.05 2wpqB1 GLU 459 HB2 0.00 0.05 0.13 -0.04 2.09 2.23 2wpqB1 GLU 459 HB3 0.01 0.15 0.19 -0.04 1.99 2.30 2wpqB1 GLU 459 HG2 0.01 -0.05 -0.10 -0.04 2.34 2.16 2wpqB1 GLU 459 HG3 0.00 -0.02 0.04 -0.04 2.34 2.32 2wpqB1 ILE 460 H 0.01 0.59 -0.06 -0.55 8.25 8.25 2wpqB1 ILE 460 HA 0.02 0.01 0.42 -0.75 4.18 3.88 2wpqB1 ILE 460 HB 0.01 0.08 0.23 -0.04 1.89 2.17 2wpqB1 ILE 460 HG12 0.01 -0.04 0.04 -0.04 1.49 1.46 2wpqB1 ILE 460 HG13 0.01 0.14 0.08 -0.04 1.21 1.40 2wpqB1 ILE 460 HG23 0.02 -0.01 -0.12 -0.04 0.93 0.77 2wpqB1 ILE 460 HD13 0.01 -0.02 -0.06 -0.04 0.88 0.77 2wpqB1 LEU 461 H 0.02 0.72 0.00 -0.55 8.37 8.57 2wpqB1 LEU 461 HA 0.04 -0.01 0.44 -0.75 4.35 4.07 2wpqB1 LEU 461 HB2 0.01 0.11 0.17 -0.04 1.64 1.89 2wpqB1 LEU 461 HB3 0.01 -0.05 0.05 -0.04 1.64 1.61 2wpqB1 LEU 461 HG 0.01 0.08 0.11 -0.04 1.64 1.80 2wpqB1 LEU 461 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.86 2wpqB1 LEU 461 HD23 0.02 -0.02 0.02 -0.04 0.89 0.87 2wpqB1 SER 462 H 0.03 0.54 -0.21 -0.55 8.46 8.28 2wpqB1 SER 462 HA 0.09 0.02 0.56 -0.75 4.49 4.40 2wpqB1 SER 462 HB2 0.05 -0.06 0.11 -0.04 3.95 4.00 2wpqB1 SER 462 HB3 0.02 0.19 0.18 -0.04 3.93 4.29 2wpqB1 LYS 463 H 0.05 0.64 -0.05 -0.55 8.42 8.51 2wpqB1 LYS 463 HA 0.09 0.01 0.61 -0.75 4.32 4.27 2wpqB1 LYS 463 HB2 0.04 0.14 0.21 -0.04 1.87 2.22 2wpqB1 LYS 463 HB3 0.05 -0.07 0.00 -0.04 1.79 1.73 2wpqB1 LYS 463 HG2 0.02 -0.06 0.06 -0.04 1.46 1.44 2wpqB1 LYS 463 HG3 0.02 0.10 0.09 -0.04 1.46 1.63 2wpqB1 LYS 463 HD2 0.02 0.01 -0.05 -0.04 1.69 1.63 2wpqB1 LYS 463 HD3 0.02 -0.04 -0.00 -0.04 1.68 1.63 2wpqB1 LYS 463 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 2wpqB1 LYS 463 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 2wpqB1 ILE 464 H 0.07 0.69 -0.01 -0.55 8.25 8.45 2wpqB1 ILE 464 HA 0.05 -0.01 0.48 -0.75 4.18 3.94 2wpqB1 ILE 464 HB 0.07 0.10 0.20 -0.04 1.89 2.22 2wpqB1 ILE 464 HG12 0.03 -0.05 0.05 -0.04 1.49 1.48 2wpqB1 ILE 464 HG13 0.04 0.07 0.07 -0.04 1.21 1.35 2wpqB1 ILE 464 HG23 0.06 -0.02 -0.12 -0.04 0.93 0.81 2wpqB1 ILE 464 HD13 0.03 -0.02 -0.06 -0.04 0.88 0.79 2wpqB1 TYR 465 H 0.19 0.53 -0.20 -0.55 8.29 8.26 2wpqB1 TYR 465 HA 0.01 -0.01 0.40 -0.75 4.56 4.21 2wpqB1 TYR 465 HB2 0.02 0.06 0.15 -0.04 3.06 3.25 2wpqB1 TYR 465 HB3 0.04 0.10 0.18 -0.04 2.98 3.26 2wpqB1 TYR 465 HD2 0.03 0.02 -0.01 -0.04 7.15 7.14 2wpqB1 TYR 465 HE2 0.01 -0.00 -0.01 -0.04 6.85 6.81 2wpqB1 HIS 466 H 0.20 0.53 -0.09 -0.55 8.41 8.51 2wpqB1 HIS 466 HA -0.11 0.00 0.59 -0.75 4.63 4.35 2wpqB1 HIS 466 HB2 0.03 0.06 0.18 -0.04 3.26 3.49 2wpqB1 HIS 466 HB3 0.01 0.11 0.20 -0.04 3.20 3.47 2wpqB1 HIS 466 HD2 -0.01 0.02 -0.08 -0.04 6.97 6.86 2wpqB1 HIS 466 HE1 -0.01 -0.00 0.01 -0.04 7.75 7.70 2wpqB1 ILE 467 H 0.04 0.67 -0.10 -0.55 8.25 8.30 2wpqB1 ILE 467 HA -0.11 -0.02 0.48 -0.75 4.18 3.77 2wpqB1 ILE 467 HB 0.00 0.14 0.24 -0.04 1.89 2.23 2wpqB1 ILE 467 HG12 0.01 -0.05 0.04 -0.04 1.49 1.45 2wpqB1 ILE 467 HG13 0.06 -0.01 0.06 -0.04 1.21 1.28 2wpqB1 ILE 467 HG23 -0.02 -0.02 -0.12 -0.04 0.93 0.73 2wpqB1 ILE 467 HD13 0.03 -0.00 -0.08 -0.04 0.88 0.79 2wpqB1 GLU 468 H -0.08 0.71 -0.01 -0.55 8.60 8.68 2wpqB1 GLU 468 HA -0.08 -0.02 0.49 -0.75 4.29 3.93 2wpqB1 GLU 468 HB2 -0.17 0.17 0.21 -0.04 2.09 2.26 2wpqB1 GLU 468 HB3 -0.10 -0.06 0.04 -0.04 1.99 1.83 2wpqB1 GLU 468 HG2 -0.02 -0.06 0.06 -0.04 2.34 2.28 2wpqB1 GLU 468 HG3 -0.01 0.13 0.10 -0.04 2.34 2.51 2wpqB1 ASN 469 H -0.31 0.53 -0.17 -0.55 8.53 8.03 2wpqB1 ASN 469 HA -0.19 -0.00 0.54 -0.75 4.76 4.35 2wpqB1 ASN 469 HB2 -0.33 0.17 0.26 -0.04 2.88 2.95 2wpqB1 ASN 469 HB3 -0.20 -0.06 0.05 -0.04 2.79 2.54 2wpqB1 ASN 469 HD21 -0.28 -0.03 0.00 -0.04 7.03 6.67 2wpqB1 ASN 469 HD22 -0.17 -0.01 0.03 -0.04 7.74 7.55 2wpqB1 GLU 470 H -0.29 0.63 -0.01 -0.55 8.60 8.37 2wpqB1 GLU 470 HA -0.14 -0.03 0.42 -0.75 4.29 3.78 2wpqB1 GLU 470 HB2 -0.18 0.14 0.23 -0.04 2.09 2.24 2wpqB1 GLU 470 HB3 -0.11 -0.06 0.06 -0.04 1.99 1.84 2wpqB1 GLU 470 HG2 -0.64 0.10 0.08 -0.04 2.34 1.84 2wpqB1 GLU 470 HG3 -0.27 -0.03 0.00 -0.04 2.34 2.01 2wpqB1 ILE 471 H -0.11 0.59 -0.21 -0.55 8.25 7.96 2wpqB1 ILE 471 HA -0.04 -0.00 0.49 -0.75 4.18 3.87 2wpqB1 ILE 471 HB -0.06 0.14 0.21 -0.04 1.89 2.14 2wpqB1 ILE 471 HG12 -0.03 -0.05 0.04 -0.04 1.49 1.41 2wpqB1 ILE 471 HG13 -0.05 0.02 0.01 -0.04 1.21 1.15 2wpqB1 ILE 471 HG23 -0.03 -0.02 -0.07 -0.04 0.93 0.77 2wpqB1 ILE 471 HD13 -0.03 -0.01 -0.06 -0.04 0.88 0.74 2wpqB1 ALA 472 H -0.08 0.55 -0.06 -0.55 8.40 8.26 2wpqB1 ALA 472 HA -0.04 -0.01 0.49 -0.75 4.34 4.02 2wpqB1 ALA 472 HB3 -0.07 0.03 0.16 -0.04 1.41 1.49 2wpqB1 ARG 473 H -0.07 0.69 0.00 -0.55 8.46 8.53 2wpqB1 ARG 473 HA -0.03 0.00 0.52 -0.75 4.34 4.08 2wpqB1 ARG 473 HB2 -0.05 0.08 0.15 -0.04 1.90 2.04 2wpqB1 ARG 473 HB3 -0.03 -0.06 0.06 -0.04 1.80 1.74 2wpqB1 ARG 473 HG2 -0.04 -0.05 0.04 -0.04 1.67 1.58 2wpqB1 ARG 473 HG3 -0.07 0.23 0.05 -0.04 1.67 1.83 2wpqB1 ARG 473 HD2 -0.05 -0.00 -0.01 -0.04 3.22 3.11 2wpqB1 ARG 473 HD3 -0.02 -0.03 0.01 -0.04 3.22 3.13 2wpqB1 ILE 474 H -0.04 0.63 -0.19 -0.55 8.25 8.11 2wpqB1 ILE 474 HA -0.01 -0.02 0.43 -0.75 4.18 3.83 2wpqB1 ILE 474 HB -0.02 0.15 0.27 -0.04 1.89 2.24 2wpqB1 ILE 474 HG12 -0.01 -0.08 0.06 -0.04 1.49 1.42 2wpqB1 ILE 474 HG13 -0.03 0.09 0.10 -0.04 1.21 1.33 2wpqB1 ILE 474 HG23 -0.00 -0.03 -0.15 -0.04 0.93 0.71 2wpqB1 ILE 474 HD13 -0.02 -0.02 -0.03 -0.04 0.88 0.76 2wpqB1 LYS 475 H -0.01 0.67 -0.03 -0.55 8.42 8.49 2wpqB1 LYS 475 HA 0.02 -0.01 0.43 -0.75 4.32 4.00 2wpqB1 LYS 475 HB2 -0.01 0.14 0.18 -0.04 1.87 2.14 2wpqB1 LYS 475 HB3 0.00 -0.06 0.03 -0.04 1.79 1.71 2wpqB1 LYS 475 HG2 0.00 -0.06 0.06 -0.04 1.46 1.42 2wpqB1 LYS 475 HG3 -0.01 0.15 0.11 -0.04 1.46 1.66 2wpqB1 LYS 475 HD2 -0.02 0.02 -0.03 -0.04 1.69 1.61 2wpqB1 LYS 475 HD3 -0.02 -0.04 0.01 -0.04 1.68 1.60 2wpqB1 LYS 475 HE2 -0.01 -0.03 -0.00 -0.04 2.99 2.91 2wpqB1 LYS 475 HE3 -0.02 -0.00 -0.05 -0.04 2.99 2.88 2wpqB1 LYS 476 H 0.00 0.46 -0.27 -0.55 8.42 8.06 2wpqB1 LYS 476 HA 0.06 0.00 0.55 -0.75 4.32 4.18 2wpqB1 LYS 476 HB2 -0.01 0.08 0.16 -0.04 1.87 2.06 2wpqB1 LYS 476 HB3 0.01 0.14 0.17 -0.04 1.79 2.08 2wpqB1 LEU 477 H 0.02 0.61 0.02 -0.55 8.37 8.48 2wpqB1 LEU 477 HA 0.03 -0.01 0.48 -0.75 4.35 4.09 2wpqB1 LEU 477 HB2 0.01 0.16 0.23 -0.04 1.64 2.00 2wpqB1 LEU 477 HB3 0.01 -0.06 0.03 -0.04 1.64 1.58 2wpqB1 LEU 477 HG 0.01 0.17 0.09 -0.04 1.64 1.87 2wpqB1 LEU 477 HD13 -0.00 -0.02 -0.01 -0.04 0.93 0.86 2wpqB1 LEU 477 HD23 0.01 -0.02 0.03 -0.04 0.89 0.87 2wpqB1 ILE 478 H 0.04 0.62 -0.17 -0.55 8.25 8.19 2wpqB1 ILE 478 HA 0.01 -0.01 0.42 -0.75 4.18 3.86 2wpqB1 ILE 478 HB 0.05 0.15 0.19 -0.04 1.89 2.24 2wpqB1 ILE 478 HG12 0.01 -0.06 0.04 -0.04 1.49 1.44 2wpqB1 ILE 478 HG13 0.02 0.14 0.07 -0.04 1.21 1.40 2wpqB1 ILE 478 HG23 0.03 -0.02 -0.11 -0.04 0.93 0.79 2wpqB1 ILE 478 HD13 0.01 -0.02 -0.03 -0.04 0.88 0.81 2wpqB1 PHE 479 H 0.18 0.58 -0.03 -0.55 8.34 8.52 2wpqB1 PHE 479 HA -0.01 -0.00 0.52 -0.75 4.62 4.38 2wpqB1 PHE 479 HB2 -0.01 0.05 0.18 -0.04 3.15 3.33 2wpqB1 PHE 479 HB3 -0.01 0.11 0.24 -0.04 3.06 3.36 2wpqB1 PHE 479 HD2 -0.01 0.02 -0.05 -0.04 7.28 7.20 2wpqB1 PHE 479 HE2 -0.00 -0.00 -0.02 -0.04 7.38 7.31 2wpqB1 PHE 479 HZ -0.00 -0.00 -0.01 -0.04 7.32 7.26 2wpqB1 ASP 480 H 0.17 0.76 -0.01 -0.55 8.40 8.77 2wpqB1 ASP 480 HA -0.03 -0.02 0.42 -0.75 4.63 4.25 2wpqB1 ASP 480 HB2 0.05 0.12 0.18 -0.04 2.71 3.03 2wpqB1 ASP 480 HB3 0.03 -0.06 0.04 -0.04 2.70 2.67 2wpqB1 THR 481 H -0.01 0.63 -0.16 -0.55 8.28 8.18 2wpqB1 THR 481 HA -0.03 0.00 0.54 -0.75 4.39 4.14 2wpqB1 THR 481 HB -0.03 0.13 0.18 -0.04 4.32 4.57 2wpqB1 THR 481 HG23 -0.02 -0.03 -0.04 -0.04 1.22 1.08 2wpqB1 ASN 482 H -0.11 0.65 -0.04 -0.55 8.53 8.48 2wpqB1 ASN 482 HA -0.08 -0.04 0.50 -0.75 4.76 4.38 2wpqB1 ASN 482 HB2 -0.17 0.19 0.25 -0.04 2.88 3.12 2wpqB1 ASN 482 HB3 -0.15 -0.06 0.06 -0.04 2.79 2.60 2wpqB1 ASN 482 HD21 -0.02 -0.07 0.02 -0.04 7.03 6.93 2wpqB1 ASN 482 HD22 -0.03 0.40 0.08 -0.04 7.74 8.15 2wpqB1 GLU 483 H -0.31 0.56 -0.12 -0.55 8.60 8.18 2wpqB1 GLU 483 HA -0.19 0.02 0.64 -0.75 4.29 4.00 2wpqB1 GLU 483 HB2 -0.16 0.18 0.15 -0.04 2.09 2.22 2wpqB1 GLU 483 HB3 -0.13 -0.05 0.03 -0.04 1.99 1.80 2wpqB1 GLU 483 HG2 -0.67 -0.04 0.04 -0.04 2.34 1.63 2wpqB1 GLU 483 HG3 -0.68 0.09 -0.02 -0.04 2.34 1.69 2wpqB1 LYS 484 H -0.09 0.45 -0.14 -0.55 8.42 8.09 2wpqB1 LYS 484 HA -0.04 0.02 0.51 -0.75 4.32 4.06 2wpqB1 LYS 484 HB2 -0.04 0.19 0.24 -0.04 1.87 2.22 2wpqB1 LYS 484 HB3 -0.03 -0.06 0.06 -0.04 1.79 1.72 2wpqB1 LYS 484 HG2 -0.02 -0.06 0.07 -0.04 1.46 1.41 2wpqB1 LYS 484 HG3 -0.04 0.08 0.13 -0.04 1.46 1.59 2wpqB1 LYS 484 HD2 -0.02 -0.02 -0.00 -0.04 1.69 1.61 2wpqB1 LYS 484 HD3 -0.03 0.01 0.09 -0.04 1.68 1.72 2wpqB1 LYS 484 HE2 -0.02 -0.02 0.03 -0.04 2.99 2.94 2wpqB1 LYS 484 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.93 2wpqB1 VAL 485 H -0.06 0.57 -0.01 -0.55 8.24 8.19 2wpqB1 VAL 485 HA -0.03 0.03 0.47 -0.75 4.13 3.84 2wpqB1 VAL 485 HB -0.05 0.06 0.18 -0.04 2.12 2.26 2wpqB1 VAL 485 HG13 -0.03 -0.01 -0.07 -0.04 0.97 0.82 2wpqB1 VAL 485 HG23 -0.03 0.08 0.03 -0.04 0.95 0.99 2wpqB1 ASP 486 H -0.07 0.70 -0.07 -0.55 8.40 8.41 2wpqB1 ASP 486 HA -0.04 -0.00 0.55 -0.75 4.63 4.38 2wpqB1 ASP 486 HB2 -0.08 0.12 0.21 -0.04 2.71 2.92 2wpqB1 ASP 486 HB3 -0.04 -0.07 0.07 -0.04 2.70 2.62 2wpqB1 GLN 487 H -0.05 0.55 -0.24 -0.55 8.47 8.19 2wpqB1 GLN 487 HA -0.02 0.01 0.55 -0.75 4.36 4.15 2wpqB1 GLN 487 HB2 -0.03 0.06 0.16 -0.04 2.15 2.29 2wpqB1 GLN 487 HB3 -0.03 0.12 0.19 -0.04 2.02 2.26 2wpqB1 GLN 487 HG2 -0.02 -0.00 0.02 -0.04 2.40 2.36 2wpqB1 GLN 487 HG3 -0.02 -0.03 -0.13 -0.04 2.39 2.17 2wpqB1 GLN 487 HE21 -0.01 -0.00 0.04 -0.04 6.97 6.96 2wpqB1 GLN 487 HE22 -0.01 -0.02 0.04 -0.04 7.69 7.66 2wpqB1 ASN 488 H -0.03 0.51 -0.19 -0.55 8.53 8.27 2wpqB1 ASN 488 HA -0.02 0.01 0.52 -0.75 4.76 4.52 2wpqB1 ASN 488 HB2 -0.02 0.16 0.26 -0.04 2.88 3.24 2wpqB1 ASN 488 HB3 -0.02 -0.06 0.01 -0.04 2.79 2.68 2wpqB1 ASN 488 HD21 -0.01 -0.03 -0.01 -0.04 7.03 6.93 2wpqB1 ASN 488 HD22 -0.02 -0.02 0.01 -0.04 7.74 7.67 2wpqB1 THR 489 H -0.02 0.56 -0.06 -0.55 8.28 8.21 2wpqB1 THR 489 HA -0.01 0.01 0.47 -0.75 4.39 4.10 2wpqB1 THR 489 HB -0.02 0.10 0.18 -0.04 4.32 4.54 2wpqB1 THR 489 HG23 -0.01 -0.02 -0.04 -0.04 1.22 1.11 2wpqB1 ALA 490 H -0.02 0.54 -0.16 -0.55 8.40 8.22 2wpqB1 ALA 490 HA -0.01 0.01 0.50 -0.75 4.34 4.09 2wpqB1 ALA 490 HB3 -0.01 0.04 0.14 -0.04 1.41 1.54 2wpqB1 ASP 491 H -0.01 0.59 -0.09 -0.55 8.40 8.34 2wpqB1 ASP 491 HA -0.01 -0.02 0.47 -0.75 4.63 4.32 2wpqB1 ASP 491 HB2 -0.01 0.11 0.21 -0.04 2.71 2.97 2wpqB1 ASP 491 HB3 -0.01 -0.07 0.05 -0.04 2.70 2.64 2wpqB1 ILE 492 H -0.01 0.69 -0.12 -0.55 8.25 8.26 2wpqB1 ILE 492 HA -0.01 -0.02 0.47 -0.75 4.18 3.87 2wpqB1 ILE 492 HB -0.01 0.10 0.19 -0.04 1.89 2.14 2wpqB1 ILE 492 HG12 -0.01 -0.07 0.04 -0.04 1.49 1.42 2wpqB1 ILE 492 HG13 -0.01 0.05 0.10 -0.04 1.21 1.31 2wpqB1 ILE 492 HG23 -0.01 -0.02 -0.08 -0.04 0.93 0.78 2wpqB1 ILE 492 HD13 -0.01 -0.02 -0.10 -0.04 0.88 0.70 2wpqB1 THR 493 H -0.01 0.61 -0.16 -0.55 8.28 8.17 2wpqB1 THR 493 HA -0.01 -0.02 0.42 -0.75 4.39 4.03 2wpqB1 THR 493 HB -0.01 0.14 0.23 -0.04 4.32 4.64 2wpqB1 THR 493 HG23 -0.00 -0.03 -0.03 -0.04 1.22 1.11 2wpqB1 THR 494 H -0.01 0.57 -0.06 -0.55 8.28 8.23 2wpqB1 THR 494 HA -0.00 -0.01 0.45 -0.75 4.39 4.07 2wpqB1 THR 494 HB -0.00 0.15 0.24 -0.04 4.32 4.66 2wpqB1 THR 494 HG23 -0.00 -0.02 -0.06 -0.04 1.22 1.09 2wpqB1 ASN 495 H -0.00 0.71 0.02 -0.55 8.53 8.71 2wpqB1 ASN 495 HA -0.00 -0.05 0.39 -0.75 4.76 4.34 2wpqB1 ASN 495 HB2 -0.00 0.13 0.19 -0.04 2.88 3.15 2wpqB1 ASN 495 HB3 -0.00 -0.07 0.03 -0.04 2.79 2.71 2wpqB1 ASN 495 HD21 -0.00 -0.03 -0.01 -0.04 7.03 6.94 2wpqB1 ASN 495 HD22 -0.00 -0.01 -0.01 -0.04 7.74 7.67 2wpqB1 THR 496 H -0.00 0.68 -0.23 -0.55 8.28 8.18 2wpqB1 THR 496 HA -0.00 -0.03 0.47 -0.75 4.39 4.07 2wpqB1 THR 496 HB -0.00 0.16 0.21 -0.04 4.32 4.64 2wpqB1 THR 496 HG23 -0.00 -0.03 -0.05 -0.04 1.22 1.10 2wpqB1 ASN 497 H -0.00 0.60 -0.03 -0.55 8.53 8.55 2wpqB1 ASN 497 HA -0.00 -0.01 0.51 -0.75 4.76 4.51 2wpqB1 ASN 497 HB2 -0.00 0.17 0.24 -0.04 2.88 3.24 2wpqB1 ASN 497 HB3 -0.00 -0.08 0.07 -0.04 2.79 2.74 2wpqB1 ASN 497 HD21 -0.00 -0.05 -0.03 -0.04 7.03 6.91 2wpqB1 ASN 497 HD22 -0.00 -0.04 0.02 -0.04 7.74 7.68 2wpqB1 SER 498 H -0.00 0.57 -0.04 -0.55 8.46 8.44 2wpqB1 SER 498 HA -0.00 0.00 0.48 -0.75 4.49 4.21 2wpqB1 SER 498 HB2 -0.00 0.11 0.14 -0.04 3.95 4.15 2wpqB1 SER 498 HB3 -0.00 -0.05 0.04 -0.04 3.93 3.87 2wpqB1 ILE 499 H -0.00 0.71 -0.04 -0.55 8.25 8.36 2wpqB1 ILE 499 HA -0.00 -0.01 0.49 -0.75 4.18 3.91 2wpqB1 ILE 499 HB -0.00 0.14 0.21 -0.04 1.89 2.20 2wpqB1 ILE 499 HG12 -0.00 -0.06 0.05 -0.04 1.49 1.43 2wpqB1 ILE 499 HG13 -0.00 0.08 0.11 -0.04 1.21 1.36 2wpqB1 ILE 499 HG23 -0.00 -0.02 -0.12 -0.04 0.93 0.75 2wpqB1 ILE 499 HD13 -0.00 -0.02 -0.06 -0.04 0.88 0.76 2wpqB1 ASN 500 H -0.00 0.61 -0.08 -0.55 8.53 8.51 2wpqB1 ASN 500 HA -0.00 -0.01 0.48 -0.75 4.76 4.48 2wpqB1 ASN 500 HB2 -0.00 0.17 0.26 -0.04 2.88 3.27 2wpqB1 ASN 500 HB3 -0.00 -0.06 0.04 -0.04 2.79 2.73 2wpqB1 ASN 500 HD21 -0.00 -0.05 -0.01 -0.04 7.03 6.93 2wpqB1 ASN 500 HD22 -0.00 -0.03 0.02 -0.04 7.74 7.69 2wpqB1 GLN 501 H -0.00 0.62 -0.05 -0.55 8.47 8.49 2wpqB1 GLN 501 HA -0.00 -0.01 0.45 -0.75 4.36 4.05 2wpqB1 GLN 501 HB2 -0.00 0.06 0.16 -0.04 2.15 2.33 2wpqB1 GLN 501 HB3 -0.00 0.10 0.16 -0.04 2.02 2.24 2wpqB1 GLN 501 HG2 -0.00 0.00 0.02 -0.04 2.40 2.37 2wpqB1 GLN 501 HG3 -0.00 -0.03 -0.10 -0.04 2.39 2.21 2wpqB1 GLN 501 HE21 -0.00 0.00 0.03 -0.04 6.97 6.96 2wpqB1 GLN 501 HE22 -0.00 -0.05 0.06 -0.04 7.69 7.65 2wpqB1 ASN 502 H -0.00 0.64 -0.14 -0.55 8.53 8.49 2wpqB1 ASN 502 HA -0.00 -0.03 0.44 -0.75 4.76 4.41 2wpqB1 ASN 502 HB2 -0.00 0.11 0.25 -0.04 2.88 3.20 2wpqB1 ASN 502 HB3 -0.00 -0.07 0.04 -0.04 2.79 2.71 2wpqB1 ASN 502 HD21 -0.00 -0.04 -0.01 -0.04 7.03 6.93 2wpqB1 ASN 502 HD22 -0.00 -0.02 -0.01 -0.04 7.74 7.67 2wpqB1 THR 503 H -0.00 0.77 -0.08 -0.55 8.28 8.42 2wpqB1 THR 503 HA -0.00 -0.02 0.42 -0.75 4.39 4.03 2wpqB1 THR 503 HB -0.00 0.12 0.19 -0.04 4.32 4.58 2wpqB1 THR 503 HG23 -0.00 -0.03 -0.02 -0.04 1.22 1.13 2wpqB1 THR 504 H -0.00 0.57 -0.10 -0.55 8.28 8.19 2wpqB1 THR 504 HA -0.00 -0.01 0.58 -0.75 4.39 4.21 2wpqB1 THR 504 HB -0.00 0.16 0.21 -0.04 4.32 4.64 2wpqB1 THR 504 HG23 -0.00 -0.03 -0.04 -0.04 1.22 1.12 2wpqB1 ASP 505 H -0.00 0.68 0.02 -0.55 8.40 8.55 2wpqB1 ASP 505 HA -0.00 -0.01 0.48 -0.75 4.63 4.34 2wpqB1 ASP 505 HB2 -0.00 0.10 0.18 -0.04 2.71 2.95 2wpqB1 ASP 505 HB3 -0.00 -0.06 0.04 -0.04 2.70 2.64 2wpqB1 ILE 506 H -0.00 0.67 -0.12 -0.55 8.25 8.25 2wpqB1 ILE 506 HA -0.00 0.00 0.58 -0.75 4.18 4.01 2wpqB1 ILE 506 HB -0.00 0.15 0.21 -0.04 1.89 2.20 2wpqB1 ILE 506 HG12 -0.00 -0.06 0.04 -0.04 1.49 1.43 2wpqB1 ILE 506 HG13 -0.00 -0.02 0.06 -0.04 1.21 1.21 2wpqB1 ILE 506 HG23 -0.00 -0.02 -0.11 -0.04 0.93 0.75 2wpqB1 ILE 506 HD13 -0.00 0.00 -0.13 -0.04 0.88 0.71 2wpqB1 ALA 507 H -0.00 0.59 -0.05 -0.55 8.40 8.40 2wpqB1 ALA 507 HA -0.00 -0.01 0.43 -0.75 4.34 4.00 2wpqB1 ALA 507 HB3 -0.00 0.04 0.17 -0.04 1.41 1.58 2wpqB1 THR 508 H -0.00 0.60 -0.09 -0.55 8.28 8.24 2wpqB1 THR 508 HA -0.00 -0.01 0.47 -0.75 4.39 4.09 2wpqB1 THR 508 HB -0.00 0.14 0.17 -0.04 4.32 4.59 2wpqB1 THR 508 HG23 -0.00 -0.02 -0.09 -0.04 1.22 1.06 2wpqB1 ASN 509 H -0.00 0.60 -0.10 -0.55 8.53 8.48 2wpqB1 ASN 509 HA -0.00 -0.03 0.51 -0.75 4.76 4.49 2wpqB1 ASN 509 HB2 -0.00 0.13 0.27 -0.04 2.88 3.24 2wpqB1 ASN 509 HB3 -0.00 -0.07 0.04 -0.04 2.79 2.72 2wpqB1 ASN 509 HD21 -0.00 -0.04 0.01 -0.04 7.03 6.95 2wpqB1 ASN 509 HD22 -0.00 -0.02 0.02 -0.04 7.74 7.69 2wpqB1 THR 510 H -0.00 0.68 -0.15 -0.55 8.28 8.26 2wpqB1 THR 510 HA -0.00 -0.02 0.43 -0.75 4.39 4.04 2wpqB1 THR 510 HB -0.00 0.15 0.19 -0.04 4.32 4.62 2wpqB1 THR 510 HG23 -0.00 -0.03 -0.06 -0.04 1.22 1.09 2wpqB1 THR 511 H -0.00 0.62 0.00 -0.55 8.28 8.35 2wpqB1 THR 511 HA -0.00 -0.00 0.54 -0.75 4.39 4.17 2wpqB1 THR 511 HB -0.00 0.12 0.19 -0.04 4.32 4.59 2wpqB1 THR 511 HG23 -0.00 -0.02 -0.04 -0.04 1.22 1.11 2wpqB1 ASN 512 H -0.00 0.64 -0.07 -0.55 8.53 8.55 2wpqB1 ASN 512 HA -0.00 -0.01 0.47 -0.75 4.76 4.47 2wpqB1 ASN 512 HB2 -0.00 0.12 0.21 -0.04 2.88 3.17 2wpqB1 ASN 512 HB3 -0.00 -0.06 0.06 -0.04 2.79 2.75 2wpqB1 ASN 512 HD21 -0.00 -0.05 -0.01 -0.04 7.03 6.93 2wpqB1 ASN 512 HD22 -0.00 -0.02 -0.03 -0.04 7.74 7.66 2wpqB1 ILE 513 H -0.00 0.69 -0.03 -0.55 8.25 8.35 2wpqB1 ILE 513 HA -0.00 -0.02 0.43 -0.75 4.18 3.83 2wpqB1 ILE 513 HB -0.00 0.13 0.21 -0.04 1.89 2.19 2wpqB1 ILE 513 HG12 -0.00 -0.06 0.05 -0.04 1.49 1.44 2wpqB1 ILE 513 HG13 -0.00 0.07 0.13 -0.04 1.21 1.37 2wpqB1 ILE 513 HG23 -0.00 -0.02 -0.10 -0.04 0.93 0.77 2wpqB1 ILE 513 HD13 -0.00 -0.02 -0.08 -0.04 0.88 0.74 2wpqB1 ASN 514 H -0.00 0.61 -0.09 -0.55 8.53 8.51 2wpqB1 ASN 514 HA -0.00 -0.02 0.48 -0.75 4.76 4.46 2wpqB1 ASN 514 HB2 -0.00 0.19 0.22 -0.04 2.88 3.25 2wpqB1 ASN 514 HB3 -0.00 -0.07 0.06 -0.04 2.79 2.73 2wpqB1 ASN 514 HD21 -0.00 -0.05 -0.02 -0.04 7.03 6.93 2wpqB1 ASN 514 HD22 -0.00 -0.03 0.03 -0.04 7.74 7.69 2wpqB1 ASN 515 H -0.00 0.60 -0.13 -0.55 8.53 8.44 2wpqB1 ASN 515 HA -0.00 -0.02 0.48 -0.75 4.76 4.46 2wpqB1 ASN 515 HB2 -0.00 0.15 0.27 -0.04 2.88 3.25 2wpqB1 ASN 515 HB3 -0.00 -0.07 0.03 -0.04 2.79 2.71 2wpqB1 ASN 515 HD21 -0.00 -0.04 -0.03 -0.04 7.03 6.92 2wpqB1 ASN 515 HD22 -0.00 -0.02 -0.03 -0.04 7.74 7.65 2wpqB1 LEU 516 H -0.00 0.76 0.02 -0.55 8.37 8.60 2wpqB1 LEU 516 HA -0.00 -0.03 0.46 -0.75 4.35 4.03 2wpqB1 LEU 516 HB2 -0.00 0.13 0.19 -0.04 1.64 1.92 2wpqB1 LEU 516 HB3 -0.00 -0.07 0.05 -0.04 1.64 1.58 2wpqB1 LEU 516 HG -0.00 0.16 0.04 -0.04 1.64 1.80 2wpqB1 LEU 516 HD13 -0.00 -0.02 -0.03 -0.04 0.93 0.84 2wpqB1 LEU 516 HD23 0.00 -0.02 0.01 -0.04 0.89 0.84 2wpqB1 SER 517 H -0.00 0.64 -0.15 -0.55 8.46 8.41 2wpqB1 SER 517 HA -0.00 -0.01 0.53 -0.75 4.49 4.25 2wpqB1 SER 517 HB2 -0.00 0.09 0.14 -0.04 3.95 4.14 2wpqB1 SER 517 HB3 -0.00 0.12 0.19 -0.04 3.93 4.20 2wpqB1 ASP 518 H -0.00 0.62 0.01 -0.55 8.40 8.48 2wpqB1 ASP 518 HA -0.00 -0.00 0.52 -0.75 4.63 4.39 2wpqB1 ASP 518 HB2 -0.00 -0.01 0.15 -0.04 2.71 2.81 2wpqB1 ASP 518 HB3 -0.00 0.18 0.23 -0.04 2.70 3.07 2wpqB1 SER 519 H -0.00 0.55 -0.12 -0.55 8.46 8.34 2wpqB1 SER 519 HA 0.00 -0.01 0.42 -0.75 4.49 4.15 2wpqB1 SER 519 HB2 0.00 0.12 0.20 -0.04 3.95 4.23 2wpqB1 SER 519 HB3 0.00 -0.06 0.03 -0.04 3.93 3.86 2wpqB1 MET 520 H -0.00 0.72 -0.07 -0.55 8.47 8.57 2wpqB1 MET 520 HA 0.00 -0.04 0.43 -0.75 4.52 4.16 2wpqB1 MET 520 HB2 -0.00 0.10 0.18 -0.04 2.15 2.39 2wpqB1 MET 520 HB3 -0.00 0.13 0.21 -0.04 2.03 2.33 2wpqB1 MET 520 HG2 -0.00 0.00 -0.02 -0.04 2.63 2.57 2wpqB1 MET 520 HG3 -0.00 -0.10 -0.01 -0.04 2.56 2.41 2wpqB1 MET 520 HE3 0.00 -0.01 0.04 -0.04 2.10 2.09 2wpqB1 LYS 521 H -0.00 0.59 -0.15 -0.55 8.42 8.31 2wpqB1 LYS 521 HA -0.00 -0.02 0.48 -0.75 4.32 4.02 2wpqB1 LYS 521 HB2 -0.00 0.02 0.14 -0.04 1.87 1.99 2wpqB1 LYS 521 HB3 -0.00 0.17 0.21 -0.04 1.79 2.13 2wpqB1 LYS 521 HG2 -0.00 -0.08 0.02 -0.04 1.46 1.36 2wpqB1 LYS 521 HG3 -0.00 -0.01 0.02 -0.04 1.46 1.42 2wpqB1 LYS 521 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.64 2wpqB1 LYS 521 HD3 -0.00 0.05 -0.28 -0.04 1.68 1.41 2wpqB1 LYS 521 HE2 -0.00 -0.04 -0.06 -0.04 2.99 2.85 2wpqB1 LYS 521 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.92 2wpqB1 GLN 522 H -0.00 0.54 -0.07 -0.55 8.47 8.39 2wpqB1 GLN 522 HA 0.00 -0.01 0.46 -0.75 4.36 4.05 2wpqB1 GLN 522 HB2 0.00 0.17 0.21 -0.04 2.15 2.49 2wpqB1 GLN 522 HB3 0.00 -0.07 0.04 -0.04 2.02 1.96 2wpqB1 GLN 522 HG2 -0.00 0.16 0.11 -0.04 2.40 2.63 2wpqB1 GLN 522 HG3 0.00 -0.04 0.02 -0.04 2.39 2.34 2wpqB1 GLN 522 HE21 -0.00 -0.02 0.01 -0.04 6.97 6.92 2wpqB1 GLN 522 HE22 -0.00 0.02 0.01 -0.04 7.69 7.68 2wpqB1 ILE 523 H 0.00 0.65 -0.08 -0.55 8.25 8.27 2wpqB1 ILE 523 HA 0.00 -0.02 0.49 -0.75 4.18 3.91 2wpqB1 ILE 523 HB 0.00 0.13 0.24 -0.04 1.89 2.22 2wpqB1 ILE 523 HG12 0.00 -0.06 0.04 -0.04 1.49 1.43 2wpqB1 ILE 523 HG13 0.00 0.13 0.05 -0.04 1.21 1.35 2wpqB1 ILE 523 HG23 0.00 -0.02 -0.11 -0.04 0.93 0.76 2wpqB1 ILE 523 HD13 0.00 -0.02 -0.05 -0.04 0.88 0.77 2wpqB1 GLU 524 H 0.00 0.82 0.08 -0.55 8.60 8.95 2wpqB1 GLU 524 HA 0.00 -0.04 0.43 -0.75 4.29 3.93 2wpqB1 GLU 524 HB2 -0.00 0.12 0.22 -0.04 2.09 2.39 2wpqB1 GLU 524 HB3 -0.00 -0.06 0.06 -0.04 1.99 1.94 2wpqB1 GLU 524 HG2 -0.00 -0.06 0.06 -0.04 2.34 2.30 2wpqB1 GLU 524 HG3 -0.00 0.08 0.12 -0.04 2.34 2.49 2wpqB1 ASP 525 H -0.00 0.66 -0.19 -0.55 8.40 8.33 2wpqB1 ASP 525 HA -0.00 -0.03 0.43 -0.75 4.63 4.28 2wpqB1 ASP 525 HB2 0.00 0.17 0.26 -0.04 2.71 3.10 2wpqB1 ASP 525 HB3 0.00 -0.04 -0.01 -0.04 2.70 2.61 2wpqB1 LYS 526 H 0.00 0.59 -0.02 -0.55 8.42 8.44 2wpqB1 LYS 526 HA 0.00 -0.01 0.44 -0.75 4.32 4.00 2wpqB1 LYS 526 HB2 0.00 0.13 0.20 -0.04 1.87 2.17 2wpqB1 LYS 526 HB3 0.00 0.05 0.13 -0.04 1.79 1.93 2wpqB1 LYS 526 HG2 0.00 -0.00 0.03 -0.04 1.46 1.45 2wpqB1 LYS 526 HG3 0.01 -0.06 0.02 -0.04 1.46 1.39 2wpqB1 LYS 526 HD2 0.01 -0.05 0.08 -0.04 1.69 1.68 2wpqB1 LYS 526 HD3 0.00 0.03 0.05 -0.04 1.68 1.72 2wpqB1 LYS 526 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 2wpqB1 LYS 526 HE3 0.00 -0.00 0.01 -0.04 2.99 2.97 2wpqB1 ILE 527 H 0.00 0.65 -0.11 -0.55 8.25 8.24 2wpqB1 ILE 527 HA 0.01 -0.01 0.45 -0.75 4.18 3.87 2wpqB1 ILE 527 HB 0.00 0.17 0.18 -0.04 1.89 2.20 2wpqB1 ILE 527 HG12 0.01 -0.06 0.04 -0.04 1.49 1.43 2wpqB1 ILE 527 HG13 0.00 0.11 0.05 -0.04 1.21 1.33 2wpqB1 ILE 527 HG23 0.00 -0.02 -0.12 -0.04 0.93 0.75 2wpqB1 ILE 527 HD13 0.00 -0.02 -0.06 -0.04 0.88 0.77 2wpqB1 GLU 528 H 0.00 0.61 -0.08 -0.55 8.60 8.59 2wpqB1 GLU 528 HA 0.00 0.01 0.63 -0.75 4.29 4.17 2wpqB1 GLU 528 HB2 -0.00 0.17 0.19 -0.04 2.09 2.41 2wpqB1 GLU 528 HB3 -0.00 -0.06 0.04 -0.04 1.99 1.92 2wpqB1 GLU 528 HG2 -0.01 -0.06 0.06 -0.04 2.34 2.29 2wpqB1 GLU 528 HG3 -0.00 0.16 0.10 -0.04 2.34 2.55 2wpqB1 GLU 529 H 0.01 0.52 -0.08 -0.55 8.60 8.50 2wpqB1 GLU 529 HA 0.01 0.01 0.45 -0.75 4.29 4.01 2wpqB1 GLU 529 HB2 0.01 0.20 0.22 -0.04 2.09 2.48 2wpqB1 GLU 529 HB3 0.01 -0.07 0.04 -0.04 1.99 1.93 2wpqB1 GLU 529 HG2 0.00 -0.06 0.06 -0.04 2.34 2.31 2wpqB1 GLU 529 HG3 0.00 0.21 0.12 -0.04 2.34 2.62 2wpqB1 ILE 530 H 0.01 0.56 -0.13 -0.55 8.25 8.14 2wpqB1 ILE 530 HA 0.02 0.00 0.41 -0.75 4.18 3.86 2wpqB1 ILE 530 HB 0.01 0.10 0.24 -0.04 1.89 2.20 2wpqB1 ILE 530 HG12 0.02 -0.06 0.04 -0.04 1.49 1.45 2wpqB1 ILE 530 HG13 0.01 0.11 0.08 -0.04 1.21 1.38 2wpqB1 ILE 530 HG23 0.02 -0.02 -0.13 -0.04 0.93 0.77 2wpqB1 ILE 530 HD13 0.01 -0.02 -0.07 -0.04 0.88 0.76 2wpqB1 LEU 531 H 0.02 0.68 -0.02 -0.55 8.37 8.50 2wpqB1 LEU 531 HA 0.04 -0.01 0.46 -0.75 4.35 4.08 2wpqB1 LEU 531 HB2 0.01 0.12 0.24 -0.04 1.64 1.96 2wpqB1 LEU 531 HB3 0.01 -0.05 0.06 -0.04 1.64 1.62 2wpqB1 LEU 531 HG 0.01 0.04 0.11 -0.04 1.64 1.77 2wpqB1 LEU 531 HD13 -0.00 -0.01 -0.00 -0.04 0.93 0.88 2wpqB1 LEU 531 HD23 0.02 -0.02 0.04 -0.04 0.89 0.89 2wpqB1 SER 532 H 0.03 0.55 -0.27 -0.55 8.46 8.22 2wpqB1 SER 532 HA 0.08 0.00 0.44 -0.75 4.49 4.26 2wpqB1 SER 532 HB2 0.03 0.12 0.20 -0.04 3.95 4.26 2wpqB1 SER 532 HB3 0.05 -0.07 0.06 -0.04 3.93 3.93 2wpqB1 LYS 533 H 0.06 0.69 -0.01 -0.55 8.42 8.60 2wpqB1 LYS 533 HA 0.10 -0.02 0.47 -0.75 4.32 4.12 2wpqB1 LYS 533 HB2 0.04 0.02 0.14 -0.04 1.87 2.03 2wpqB1 LYS 533 HB3 0.05 0.12 0.21 -0.04 1.79 2.12 2wpqB1 LYS 533 HG2 0.04 -0.01 0.00 -0.04 1.46 1.45 2wpqB1 LYS 533 HG3 0.06 -0.02 -0.18 -0.04 1.46 1.28 2wpqB1 LYS 533 HD2 0.10 -0.02 0.02 -0.04 1.69 1.75 2wpqB1 LYS 533 HD3 0.12 -0.05 0.14 -0.04 1.68 1.85 2wpqB1 LYS 533 HE2 0.03 -0.01 0.02 -0.04 2.99 2.98 2wpqB1 LYS 533 HE3 0.02 0.02 0.03 -0.04 2.99 3.03 2wpqB1 ILE 534 H 0.07 0.68 -0.12 -0.55 8.25 8.34 2wpqB1 ILE 534 HA 0.04 -0.01 0.46 -0.75 4.18 3.92 2wpqB1 ILE 534 HB 0.07 0.12 0.19 -0.04 1.89 2.22 2wpqB1 ILE 534 HG12 0.03 -0.06 0.04 -0.04 1.49 1.46 2wpqB1 ILE 534 HG13 0.04 0.15 0.06 -0.04 1.21 1.42 2wpqB1 ILE 534 HG23 0.05 -0.02 -0.10 -0.04 0.93 0.81 2wpqB1 ILE 534 HD13 0.03 -0.02 -0.04 -0.04 0.88 0.81 2wpqB1 TYR 535 H 0.20 0.58 -0.10 -0.55 8.29 8.41 2wpqB1 TYR 535 HA 0.02 -0.02 0.53 -0.75 4.56 4.33 2wpqB1 TYR 535 HB2 0.02 0.04 0.16 -0.04 3.06 3.24 2wpqB1 TYR 535 HB3 0.04 0.17 0.21 -0.04 2.98 3.35 2wpqB1 TYR 535 HD2 0.03 0.02 -0.00 -0.04 7.15 7.15 2wpqB1 TYR 535 HE2 0.02 -0.01 -0.01 -0.04 6.85 6.81 2wpqB1 HIS 536 H 0.21 0.56 -0.06 -0.55 8.41 8.57 2wpqB1 HIS 536 HA -0.12 0.00 0.50 -0.75 4.63 4.25 2wpqB1 HIS 536 HB2 0.03 0.01 0.14 -0.04 3.26 3.39 2wpqB1 HIS 536 HB3 0.01 0.15 0.21 -0.04 3.20 3.53 2wpqB1 HIS 536 HD2 -0.00 0.02 -0.04 -0.04 6.97 6.90 2wpqB1 HIS 536 HE1 -0.02 -0.00 -0.00 -0.04 7.75 7.68 2wpqB1 ILE 537 H 0.02 0.60 -0.13 -0.55 8.25 8.19 2wpqB1 ILE 537 HA -0.19 -0.02 0.42 -0.75 4.18 3.63 2wpqB1 ILE 537 HB -0.01 0.16 0.26 -0.04 1.89 2.26 2wpqB1 ILE 537 HG12 -0.01 -0.06 0.05 -0.04 1.49 1.43 2wpqB1 ILE 537 HG13 0.04 0.05 0.09 -0.04 1.21 1.35 2wpqB1 ILE 537 HG23 -0.03 -0.02 -0.08 -0.04 0.93 0.75 2wpqB1 ILE 537 HD13 0.03 -0.02 -0.05 -0.04 0.88 0.79 2wpqB1 GLU 538 H -0.08 0.61 -0.05 -0.55 8.60 8.53 2wpqB1 GLU 538 HA -0.07 -0.02 0.39 -0.75 4.29 3.84 2wpqB1 GLU 538 HB2 -0.12 0.12 0.18 -0.04 2.09 2.23 2wpqB1 GLU 538 HB3 -0.06 -0.06 0.07 -0.04 1.99 1.90 2wpqB1 GLU 538 HG2 -0.01 -0.06 0.05 -0.04 2.34 2.28 2wpqB1 GLU 538 HG3 -0.01 0.22 0.11 -0.04 2.34 2.63 2wpqB1 ASN 539 H -0.27 0.49 -0.22 -0.55 8.53 7.99 2wpqB1 ASN 539 HA -0.16 0.01 0.57 -0.75 4.76 4.42 2wpqB1 ASN 539 HB2 -0.27 0.16 0.19 -0.04 2.88 2.93 2wpqB1 ASN 539 HB3 -0.16 -0.06 0.03 -0.04 2.79 2.56 2wpqB1 ASN 539 HD21 -1.56 -0.09 -0.00 -0.04 7.03 5.34 2wpqB1 ASN 539 HD22 -0.90 0.36 0.02 -0.04 7.74 7.18 2wpqB1 GLU 540 H -0.29 0.61 -0.00 -0.55 8.60 8.37 2wpqB1 GLU 540 HA -0.15 0.00 0.58 -0.75 4.29 3.97 2wpqB1 GLU 540 HB2 -0.25 0.14 0.25 -0.04 2.09 2.19 2wpqB1 GLU 540 HB3 -0.14 -0.05 -0.01 -0.04 1.99 1.75 2wpqB1 GLU 540 HG2 -0.18 -0.05 0.06 -0.04 2.34 2.14 2wpqB1 GLU 540 HG3 -0.66 0.08 0.04 -0.04 2.34 1.75 2wpqB1 ILE 541 H -0.11 0.66 -0.05 -0.55 8.25 8.20 2wpqB1 ILE 541 HA -0.05 -0.01 0.44 -0.75 4.18 3.81 2wpqB1 ILE 541 HB -0.06 0.12 0.20 -0.04 1.89 2.11 2wpqB1 ILE 541 HG12 -0.04 -0.05 0.03 -0.04 1.49 1.39 2wpqB1 ILE 541 HG13 -0.07 0.11 0.07 -0.04 1.21 1.29 2wpqB1 ILE 541 HG23 -0.03 -0.01 -0.08 -0.04 0.93 0.77 2wpqB1 ILE 541 HD13 -0.03 -0.02 -0.03 -0.04 0.88 0.75 2wpqB1 ALA 542 H -0.07 0.62 -0.02 -0.55 8.40 8.38 2wpqB1 ALA 542 HA -0.04 -0.01 0.45 -0.75 4.34 3.99 2wpqB1 ALA 542 HB3 -0.05 0.02 0.13 -0.04 1.41 1.46 2wpqB1 ARG 543 H -0.06 0.49 -0.27 -0.55 8.46 8.05 2wpqB1 ARG 543 HA -0.03 0.02 0.54 -0.75 4.34 4.11 2wpqB1 ARG 543 HB2 -0.05 0.13 0.20 -0.04 1.90 2.14 2wpqB1 ARG 543 HB3 -0.03 -0.07 0.03 -0.04 1.80 1.69 2wpqB1 ARG 543 HG2 -0.03 -0.07 0.05 -0.04 1.67 1.58 2wpqB1 ARG 543 HG3 -0.06 0.28 0.12 -0.04 1.67 1.98 2wpqB1 ARG 543 HD2 -0.04 -0.01 0.03 -0.04 3.22 3.16 2wpqB1 ARG 543 HD3 -0.02 -0.05 0.01 -0.04 3.22 3.11 2wpqB1 ILE 544 H -0.04 0.59 -0.01 -0.55 8.25 8.24 2wpqB1 ILE 544 HA -0.02 -0.01 0.45 -0.75 4.18 3.85 2wpqB1 ILE 544 HB -0.03 0.12 0.22 -0.04 1.89 2.16 2wpqB1 ILE 544 HG12 -0.02 -0.05 0.04 -0.04 1.49 1.41 2wpqB1 ILE 544 HG13 -0.04 0.06 0.08 -0.04 1.21 1.27 2wpqB1 ILE 544 HG23 -0.02 -0.02 -0.14 -0.04 0.93 0.71 2wpqB1 ILE 544 HD13 -0.04 -0.03 -0.06 -0.04 0.88 0.72 2wpqB1 LYS 545 H -0.03 0.63 -0.10 -0.55 8.42 8.36 2wpqB1 LYS 545 HA -0.02 0.01 0.40 -0.75 4.32 3.96 2wpqB1 LYS 545 HB2 -0.02 0.09 0.09 -0.04 1.87 1.98 2wpqB1 LYS 545 HB3 -0.02 -0.03 0.06 -0.04 1.79 1.76 2wpqB1 LYS 545 HG2 -0.02 -0.07 0.02 -0.04 1.46 1.35 2wpqB1 LYS 545 HG3 -0.03 0.13 -0.09 -0.04 1.46 1.44 2wpqB1 LYS 545 HD2 -0.01 0.00 0.01 -0.04 1.69 1.65 2wpqB1 LYS 545 HD3 -0.02 -0.05 -0.02 -0.04 1.68 1.55 2wpqB1 LYS 545 HE2 -0.02 -0.03 -0.06 -0.04 2.99 2.84 2wpqB1 LYS 545 HE3 -0.02 0.04 -0.02 -0.04 2.99 2.95 2wpqB1 LYS 546 H -0.02 0.34 -0.40 -0.55 8.42 7.78 2wpqB1 LYS 546 HA -0.01 0.03 0.55 -0.75 4.32 4.14 2wpqB1 LYS 546 HB2 -0.02 0.18 0.22 -0.04 1.87 2.21 2wpqB1 LYS 546 HB3 -0.01 -0.06 0.01 -0.04 1.79 1.68 2wpqB1 LYS 546 HG2 -0.01 -0.07 0.05 -0.04 1.46 1.39 2wpqB1 LYS 546 HG3 -0.01 -0.03 0.07 -0.04 1.46 1.45 2wpqB1 LYS 546 HD2 -0.02 -0.03 0.02 -0.04 1.69 1.63 2wpqB1 LYS 546 HD3 -0.02 0.17 0.07 -0.04 1.68 1.86 2wpqB1 LYS 546 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.87 2wpqB1 LYS 546 HE3 -0.01 -0.03 0.00 -0.04 2.99 2.91 2wpqB1 LEU 547 H -0.01 0.37 -0.26 -0.55 8.37 7.92 2wpqB1 LEU 547 HA -0.01 0.06 0.57 -0.75 4.35 4.22 2wpqB1 LEU 547 HB2 -0.01 0.13 0.15 -0.04 1.64 1.86 2wpqB1 LEU 547 HB3 -0.01 -0.08 0.09 -0.04 1.64 1.60 2wpqB1 LEU 547 HG -0.01 -0.06 0.03 -0.04 1.64 1.56 2wpqB1 LEU 547 HD13 -0.01 0.04 -0.11 -0.04 0.93 0.80 2wpqB1 LEU 547 HD23 -0.01 0.00 -0.04 -0.04 0.89 0.80 2wpqB1 ILE 548 H -0.01 0.33 -0.38 -0.55 8.25 7.64 2wpqB1 ILE 548 HA -0.01 0.18 0.71 -0.75 4.18 4.30 2wpqB1 ILE 548 HB -0.01 -0.05 0.06 -0.04 1.89 1.84 2wpqB1 ILE 548 HG12 -0.01 0.14 0.11 -0.04 1.49 1.69 2wpqB1 ILE 548 HG13 -0.01 -0.03 0.05 -0.04 1.21 1.18 2wpqB1 ILE 548 HG23 -0.01 0.02 -0.12 -0.04 0.93 0.77 2wpqB1 ILE 548 HD13 -0.01 -0.03 -0.07 -0.04 0.88 0.74