============================================================================= 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. HIS 3 0.900 23.655 40.884 10.369 -99.200 -91.000 HIS 22 0.900 37.835 17.040 9.581 -99.200 -91.000 PHE 30 1.000 39.243 24.756 15.477 -99.200 -91.000 HIS 35 0.900 42.557 24.695 24.888 -99.200 -91.000 TYR 38 0.840 39.430 32.307 28.077 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wx3A1 GLY 532 HA2 -0.08 -0.06 0.21 -0.51 4.01 3.57 2wx3A1 GLY 532 HA3 -0.10 -0.03 0.14 -0.51 4.01 3.51 2wx3A1 PRO 533 HA -0.19 0.04 0.37 -0.51 4.44 4.15 2wx3A1 PRO 533 HB2 -0.06 0.05 0.03 -0.04 2.28 2.27 2wx3A1 PRO 533 HB3 -0.05 -0.01 0.10 -0.04 2.02 2.02 2wx3A1 PRO 533 HG2 -0.06 0.01 0.00 -0.04 2.03 1.95 2wx3A1 PRO 533 HG3 -0.05 0.01 0.06 -0.04 2.03 2.01 2wx3A1 PRO 533 HD2 -0.09 0.10 0.12 -0.04 3.68 3.77 2wx3A1 PRO 533 HD3 -0.07 0.11 0.17 -0.04 3.65 3.82 2wx3A1 HIS 534 H -0.01 0.10 0.16 -0.55 8.41 8.12 2wx3A1 HIS 534 HA 0.00 0.21 0.88 -0.75 4.63 4.97 2wx3A1 HIS 534 HB2 0.00 -0.04 0.02 -0.04 3.26 3.21 2wx3A1 HIS 534 HB3 0.00 -0.03 0.15 -0.04 3.20 3.28 2wx3A1 HIS 534 HD2 0.00 -0.08 -0.03 -0.04 6.97 6.82 2wx3A1 HIS 534 HE1 0.01 -0.03 -0.03 -0.04 7.75 7.65 2wx3A1 MET 535 H 0.11 0.13 0.13 -0.55 8.47 8.29 2wx3A1 MET 535 HA 0.04 0.08 0.70 -0.75 4.52 4.58 2wx3A1 MET 535 HB2 0.04 0.00 0.07 -0.04 2.15 2.23 2wx3A1 MET 535 HB3 0.03 -0.04 0.07 -0.04 2.03 2.05 2wx3A1 MET 535 HG2 0.04 0.02 0.02 -0.04 2.63 2.67 2wx3A1 MET 535 HG3 0.03 0.02 -0.00 -0.04 2.56 2.56 2wx3A1 MET 535 HE3 0.01 -0.02 0.03 -0.04 2.10 2.08 2wx3A1 ALA 536 H 0.02 0.10 0.18 -0.55 8.40 8.15 2wx3A1 ALA 536 HA 0.03 0.22 0.67 -0.75 4.34 4.50 2wx3A1 ALA 536 HB3 0.02 0.01 0.13 -0.04 1.41 1.53 2wx3A1 ASP 537 H 0.01 0.22 0.15 -0.55 8.40 8.24 2wx3A1 ASP 537 HA 0.01 0.10 0.24 -0.75 4.63 4.22 2wx3A1 ASP 537 HB2 0.00 0.04 0.07 -0.04 2.71 2.79 2wx3A1 ASP 537 HB3 0.00 0.08 0.14 -0.04 2.70 2.88 2wx3A1 LEU 538 H 0.01 0.07 -0.27 -0.55 8.37 7.63 2wx3A1 LEU 538 HA 0.00 0.11 0.37 -0.75 4.35 4.08 2wx3A1 LEU 538 HB2 0.00 0.03 0.08 -0.04 1.64 1.71 2wx3A1 LEU 538 HB3 0.01 -0.04 0.07 -0.04 1.64 1.64 2wx3A1 LEU 538 HG 0.00 0.01 -0.20 -0.04 1.64 1.42 2wx3A1 LEU 538 HD13 0.00 0.01 0.03 -0.04 0.93 0.93 2wx3A1 LEU 538 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85 2wx3A1 SER 539 H 0.01 0.17 -0.10 -0.55 8.46 7.99 2wx3A1 SER 539 HA 0.01 0.08 0.45 -0.75 4.49 4.28 2wx3A1 SER 539 HB2 0.01 0.06 0.12 -0.04 3.95 4.11 2wx3A1 SER 539 HB3 0.01 0.04 -0.02 -0.04 3.93 3.91 2wx3A1 ILE 540 H 0.01 0.36 -0.22 -0.55 8.25 7.85 2wx3A1 ILE 540 HA 0.01 0.04 0.38 -0.75 4.18 3.85 2wx3A1 ILE 540 HB 0.01 0.07 0.08 -0.04 1.89 2.00 2wx3A1 ILE 540 HG12 0.01 -0.01 -0.04 -0.04 1.49 1.41 2wx3A1 ILE 540 HG13 0.01 0.00 -0.14 -0.04 1.21 1.05 2wx3A1 ILE 540 HG23 0.00 0.00 -0.13 -0.04 0.93 0.76 2wx3A1 ILE 540 HD13 0.01 0.00 -0.14 -0.04 0.88 0.70 2wx3A1 ILE 541 H 0.00 0.67 -0.08 -0.55 8.25 8.30 2wx3A1 ILE 541 HA 0.00 0.01 0.40 -0.75 4.18 3.84 2wx3A1 ILE 541 HB 0.00 0.07 0.16 -0.04 1.89 2.07 2wx3A1 ILE 541 HG12 0.00 -0.03 0.04 -0.04 1.49 1.46 2wx3A1 ILE 541 HG13 0.00 0.04 0.11 -0.04 1.21 1.32 2wx3A1 ILE 541 HG23 0.00 -0.01 -0.06 -0.04 0.93 0.81 2wx3A1 ILE 541 HD13 0.00 -0.03 -0.06 -0.04 0.88 0.75 2wx3A1 LEU 542 H 0.00 0.45 -0.19 -0.55 8.37 8.08 2wx3A1 LEU 542 HA 0.00 0.07 0.54 -0.75 4.35 4.21 2wx3A1 LEU 542 HB2 0.00 0.04 0.12 -0.04 1.64 1.76 2wx3A1 LEU 542 HB3 0.00 -0.04 0.06 -0.04 1.64 1.62 2wx3A1 LEU 542 HG 0.00 0.12 0.08 -0.04 1.64 1.80 2wx3A1 LEU 542 HD13 0.00 -0.03 -0.03 -0.04 0.93 0.83 2wx3A1 LEU 542 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.84 2wx3A1 SER 543 H 0.00 0.51 -0.14 -0.55 8.46 8.29 2wx3A1 SER 543 HA -0.00 0.07 0.73 -0.75 4.49 4.53 2wx3A1 SER 543 HB2 0.01 0.13 0.15 -0.04 3.95 4.20 2wx3A1 SER 543 HB3 0.00 -0.10 -0.01 -0.04 3.93 3.78 2wx3A1 LYS 544 H 0.00 0.49 -0.14 -0.55 8.42 8.21 2wx3A1 LYS 544 HA 0.00 -0.01 0.28 -0.75 4.32 3.84 2wx3A1 LYS 544 HB2 0.00 0.18 0.16 -0.04 1.87 2.17 2wx3A1 LYS 544 HB3 0.00 0.02 0.11 -0.04 1.79 1.88 2wx3A1 LYS 544 HG2 0.00 -0.06 -0.09 -0.04 1.46 1.27 2wx3A1 LYS 544 HG3 0.00 -0.01 0.03 -0.04 1.46 1.44 2wx3A1 LYS 544 HD2 0.00 0.00 -0.00 -0.04 1.69 1.65 2wx3A1 LYS 544 HD3 0.00 0.03 0.01 -0.04 1.68 1.67 2wx3A1 LYS 544 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 2wx3A1 LYS 544 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 2wx3A1 SER 545 H -0.00 0.24 -0.24 -0.55 8.46 7.91 2wx3A1 SER 545 HA 0.00 0.06 0.31 -0.75 4.49 4.10 2wx3A1 SER 545 HB2 -0.00 0.00 0.11 -0.04 3.95 4.02 2wx3A1 SER 545 HB3 -0.00 0.03 0.08 -0.04 3.93 4.00 2wx3A1 GLN 546 H -0.00 0.31 -0.10 -0.55 8.47 8.13 2wx3A1 GLN 546 HA -0.01 0.06 0.61 -0.75 4.36 4.27 2wx3A1 GLN 546 HB2 -0.01 0.13 0.15 -0.04 2.15 2.38 2wx3A1 GLN 546 HB3 -0.01 -0.01 -0.02 -0.04 2.02 1.94 2wx3A1 GLN 546 HG2 -0.01 0.01 0.04 -0.04 2.40 2.39 2wx3A1 GLN 546 HG3 -0.01 -0.03 0.03 -0.04 2.39 2.34 2wx3A1 GLN 546 HE21 -0.01 0.02 0.03 -0.04 6.97 6.97 2wx3A1 GLN 546 HE22 -0.01 -0.02 0.01 -0.04 7.69 7.64 2wx3A1 LEU 547 H -0.00 0.45 -0.21 -0.55 8.37 8.06 2wx3A1 LEU 547 HA -0.00 0.05 0.53 -0.75 4.35 4.17 2wx3A1 LEU 547 HB2 0.00 0.13 0.07 -0.04 1.64 1.81 2wx3A1 LEU 547 HB3 0.01 -0.01 -0.03 -0.04 1.64 1.56 2wx3A1 LEU 547 HG 0.01 -0.02 0.02 -0.04 1.64 1.61 2wx3A1 LEU 547 HD13 0.00 0.04 -0.09 -0.04 0.93 0.84 2wx3A1 LEU 547 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.76 2wx3A1 GLN 548 H 0.00 0.55 -0.03 -0.55 8.47 8.45 2wx3A1 GLN 548 HA 0.01 0.03 0.45 -0.75 4.36 4.09 2wx3A1 GLN 548 HB2 0.00 0.07 0.14 -0.04 2.15 2.32 2wx3A1 GLN 548 HB3 0.00 0.08 0.23 -0.04 2.02 2.29 2wx3A1 GLN 548 HG2 0.00 -0.00 -0.11 -0.04 2.40 2.25 2wx3A1 GLN 548 HG3 0.01 -0.03 0.03 -0.04 2.39 2.36 2wx3A1 GLN 548 HE21 0.00 -0.00 -0.01 -0.04 6.97 6.92 2wx3A1 GLN 548 HE22 0.00 0.00 -0.01 -0.04 7.69 7.64 2wx3A1 ASP 549 H -0.00 0.60 -0.01 -0.55 8.40 8.45 2wx3A1 ASP 549 HA 0.01 -0.01 0.35 -0.75 4.63 4.22 2wx3A1 ASP 549 HB2 -0.01 0.08 0.14 -0.04 2.71 2.88 2wx3A1 ASP 549 HB3 -0.00 -0.04 0.04 -0.04 2.70 2.66 2wx3A1 THR 550 H -0.01 0.38 -0.49 -0.55 8.28 7.61 2wx3A1 THR 550 HA -0.03 0.02 0.47 -0.75 4.39 4.10 2wx3A1 THR 550 HB -0.02 0.11 0.23 -0.04 4.32 4.60 2wx3A1 THR 550 HG23 -0.04 -0.02 -0.07 -0.04 1.22 1.05 2wx3A1 LEU 551 H -0.02 0.55 0.02 -0.55 8.37 8.38 2wx3A1 LEU 551 HA -0.14 -0.01 0.48 -0.75 4.35 3.93 2wx3A1 LEU 551 HB2 0.01 0.15 0.21 -0.04 1.64 1.97 2wx3A1 LEU 551 HB3 0.04 -0.05 0.02 -0.04 1.64 1.60 2wx3A1 LEU 551 HG 0.01 0.04 0.11 -0.04 1.64 1.76 2wx3A1 LEU 551 HD13 0.05 -0.01 -0.00 -0.04 0.93 0.93 2wx3A1 LEU 551 HD23 0.11 -0.02 0.02 -0.04 0.89 0.96 2wx3A1 ILE 552 H -0.01 0.78 -0.01 -0.55 8.25 8.46 2wx3A1 ILE 552 HA -0.02 0.01 0.55 -0.75 4.18 3.97 2wx3A1 ILE 552 HB 0.00 0.04 0.04 -0.04 1.89 1.93 2wx3A1 ILE 552 HG12 0.00 -0.03 0.01 -0.04 1.49 1.43 2wx3A1 ILE 552 HG13 0.01 0.05 0.01 -0.04 1.21 1.23 2wx3A1 ILE 552 HG23 -0.00 -0.01 -0.13 -0.04 0.93 0.74 2wx3A1 ILE 552 HD13 0.00 -0.02 -0.09 -0.04 0.88 0.73 2wx3A1 HIS 553 H 0.04 0.63 -0.27 -0.55 8.41 8.27 2wx3A1 HIS 553 HA -0.06 -0.01 0.44 -0.75 4.63 4.25 2wx3A1 HIS 553 HB2 -0.06 0.03 0.17 -0.04 3.26 3.37 2wx3A1 HIS 553 HB3 -0.10 0.15 0.25 -0.04 3.20 3.47 2wx3A1 HIS 553 HD2 -0.10 -0.00 -0.15 -0.04 6.97 6.67 2wx3A1 HIS 553 HE1 -0.03 -0.01 -0.00 -0.04 7.75 7.67 2wx3A1 LEU 554 H -0.16 0.53 -0.09 -0.55 8.37 8.10 2wx3A1 LEU 554 HA -0.30 -0.03 0.34 -0.75 4.35 3.60 2wx3A1 LEU 554 HB2 -0.84 0.11 0.18 -0.04 1.64 1.05 2wx3A1 LEU 554 HB3 -1.80 -0.08 0.02 -0.04 1.64 -0.26 2wx3A1 LEU 554 HG -0.16 0.06 0.07 -0.04 1.64 1.57 2wx3A1 LEU 554 HD13 -0.31 -0.01 -0.03 -0.04 0.93 0.54 2wx3A1 LEU 554 HD23 -0.16 -0.02 0.02 -0.04 0.89 0.68 2wx3A1 ILE 555 H -0.18 0.58 -0.15 -0.55 8.25 7.95 2wx3A1 ILE 555 HA 0.14 -0.00 0.47 -0.75 4.18 4.03 2wx3A1 ILE 555 HB -0.01 0.09 0.17 -0.04 1.89 2.10 2wx3A1 ILE 555 HG12 0.24 -0.06 0.01 -0.04 1.49 1.64 2wx3A1 ILE 555 HG13 0.21 0.00 0.03 -0.04 1.21 1.41 2wx3A1 ILE 555 HG23 0.04 -0.01 -0.15 -0.04 0.93 0.76 2wx3A1 ILE 555 HD13 0.08 -0.02 -0.12 -0.04 0.88 0.78 2wx3A1 LYS 556 H -0.11 0.54 -0.12 -0.55 8.42 8.17 2wx3A1 LYS 556 HA -0.04 0.08 0.70 -0.75 4.32 4.31 2wx3A1 LYS 556 HB2 -0.11 0.11 0.15 -0.04 1.87 1.97 2wx3A1 LYS 556 HB3 -0.07 -0.07 0.03 -0.04 1.79 1.65 2wx3A1 LYS 556 HG2 -0.02 -0.04 0.02 -0.04 1.46 1.37 2wx3A1 LYS 556 HG3 -0.03 0.03 0.04 -0.04 1.46 1.45 2wx3A1 LYS 556 HD2 -0.02 0.02 -0.03 -0.04 1.69 1.61 2wx3A1 LYS 556 HD3 -0.03 -0.02 -0.00 -0.04 1.68 1.58 2wx3A1 LYS 556 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.92 2wx3A1 LYS 556 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2wx3A1 ASN 557 H -0.24 0.47 -0.08 -0.55 8.53 8.14 2wx3A1 ASN 557 HA -0.11 0.21 0.85 -0.75 4.76 4.96 2wx3A1 ASN 557 HB2 -0.64 0.07 0.05 -0.04 2.88 2.33 2wx3A1 ASN 557 HB3 -0.19 -0.07 0.13 -0.04 2.79 2.62 2wx3A1 ASN 557 HD21 -0.07 -0.03 -0.07 -0.04 7.03 6.82 2wx3A1 ASN 557 HD22 -0.08 -0.00 -0.02 -0.04 7.74 7.59 2wx3A1 ASP 558 H -0.09 0.49 -0.14 -0.55 8.40 8.12 2wx3A1 ASP 558 HA -0.01 0.14 1.02 -0.75 4.63 5.02 2wx3A1 ASP 558 HB2 -0.06 0.05 -0.07 -0.04 2.71 2.59 2wx3A1 ASP 558 HB3 -0.00 0.08 0.27 -0.04 2.70 3.01 2wx3A1 SER 559 H 0.00 0.27 0.05 -0.55 8.46 8.23 2wx3A1 SER 559 HA 0.01 0.14 0.46 -0.75 4.49 4.36 2wx3A1 SER 559 HB2 0.01 0.03 0.10 -0.04 3.95 4.05 2wx3A1 SER 559 HB3 0.00 0.09 0.10 -0.04 3.93 4.08 2wx3A1 SER 560 H 0.03 0.11 -0.19 -0.55 8.46 7.87 2wx3A1 SER 560 HA 0.01 0.09 0.47 -0.75 4.49 4.30 2wx3A1 SER 560 HB2 0.02 0.04 0.07 -0.04 3.95 4.04 2wx3A1 SER 560 HB3 0.05 0.00 0.03 -0.04 3.93 3.97 2wx3A1 PHE 561 H 0.17 0.30 -0.30 -0.55 8.34 7.96 2wx3A1 PHE 561 HA -0.03 0.06 0.54 -0.75 4.62 4.44 2wx3A1 PHE 561 HB2 -0.02 -0.06 0.12 -0.04 3.15 3.14 2wx3A1 PHE 561 HB3 -0.04 0.40 0.20 -0.04 3.06 3.58 2wx3A1 PHE 561 HD2 -0.03 0.04 -0.11 -0.04 7.28 7.14 2wx3A1 PHE 561 HE2 -0.01 0.01 -0.05 -0.04 7.38 7.29 2wx3A1 PHE 561 HZ -0.00 -0.00 -0.02 -0.04 7.32 7.25 2wx3A1 LEU 562 H 0.06 0.37 -0.06 -0.55 8.37 8.20 2wx3A1 LEU 562 HA -0.34 0.05 0.51 -0.75 4.35 3.82 2wx3A1 LEU 562 HB2 -0.12 0.09 0.13 -0.04 1.64 1.70 2wx3A1 LEU 562 HB3 -0.37 -0.03 0.08 -0.04 1.64 1.28 2wx3A1 LEU 562 HG 0.13 0.11 0.11 -0.04 1.64 1.94 2wx3A1 LEU 562 HD13 0.01 0.03 0.06 -0.04 0.93 0.99 2wx3A1 LEU 562 HD23 0.03 -0.02 0.00 -0.04 0.89 0.86 2wx3A1 SER 563 H -0.10 0.46 -0.13 -0.55 8.46 8.14 2wx3A1 SER 563 HA -0.07 0.03 0.47 -0.75 4.49 4.16 2wx3A1 SER 563 HB2 -0.03 0.08 0.17 -0.04 3.95 4.13 2wx3A1 SER 563 HB3 -0.02 -0.02 -0.05 -0.04 3.93 3.81 2wx3A1 THR 564 H -0.12 0.41 -0.35 -0.55 8.28 7.67 2wx3A1 THR 564 HA -0.05 0.01 0.43 -0.75 4.39 4.03 2wx3A1 THR 564 HB -0.18 0.18 0.19 -0.04 4.32 4.47 2wx3A1 THR 564 HG23 -0.07 -0.02 -0.04 -0.04 1.22 1.06 2wx3A1 LEU 565 H -0.29 0.38 -0.14 -0.55 8.37 7.76 2wx3A1 LEU 565 HA -0.11 0.01 0.34 -0.75 4.35 3.84 2wx3A1 LEU 565 HB2 -0.22 0.08 0.14 -0.04 1.64 1.60 2wx3A1 LEU 565 HB3 -0.09 -0.03 0.04 -0.04 1.64 1.52 2wx3A1 LEU 565 HG -0.67 0.25 0.11 -0.04 1.64 1.29 2wx3A1 LEU 565 HD13 -0.27 -0.01 -0.01 -0.04 0.93 0.59 2wx3A1 LEU 565 HD23 -0.31 -0.02 -0.01 -0.04 0.89 0.51 2wx3A1 HIS 566 H -0.12 0.56 -0.16 -0.55 8.41 8.14 2wx3A1 HIS 566 HA 0.05 -0.00 0.34 -0.75 4.63 4.27 2wx3A1 HIS 566 HB2 -0.00 0.08 0.17 -0.04 3.26 3.48 2wx3A1 HIS 566 HB3 0.02 -0.04 0.04 -0.04 3.20 3.17 2wx3A1 HIS 566 HD2 -0.03 -0.07 -0.08 -0.04 6.97 6.75 2wx3A1 HIS 566 HE1 -0.00 -0.02 -0.02 -0.04 7.75 7.67 2wx3A1 GLU 567 H 0.06 0.68 -0.07 -0.55 8.60 8.72 2wx3A1 GLU 567 HA 0.04 0.01 0.46 -0.75 4.29 4.05 2wx3A1 GLU 567 HB2 0.02 0.11 0.15 -0.04 2.09 2.33 2wx3A1 GLU 567 HB3 0.01 0.02 0.16 -0.04 1.99 2.13 2wx3A1 GLU 567 HG2 0.00 -0.03 -0.11 -0.04 2.34 2.16 2wx3A1 GLU 567 HG3 0.01 -0.02 0.05 -0.04 2.34 2.34 2wx3A1 VAL 568 H 0.02 0.66 0.01 -0.55 8.24 8.38 2wx3A1 VAL 568 HA 0.00 -0.02 0.49 -0.75 4.13 3.85 2wx3A1 VAL 568 HB 0.01 0.11 0.15 -0.04 2.12 2.35 2wx3A1 VAL 568 HG13 0.01 -0.02 -0.04 -0.04 0.97 0.88 2wx3A1 VAL 568 HG23 -0.01 0.01 0.07 -0.04 0.95 0.99 2wx3A1 TYR 569 H 0.16 0.72 -0.10 -0.55 8.29 8.51 2wx3A1 TYR 569 HA -0.00 -0.05 0.53 -0.75 4.56 4.28 2wx3A1 TYR 569 HB2 0.01 -0.00 0.10 -0.04 3.06 3.13 2wx3A1 TYR 569 HB3 0.02 0.08 0.13 -0.04 2.98 3.16 2wx3A1 TYR 569 HD2 -0.01 0.00 -0.05 -0.04 7.15 7.05 2wx3A1 TYR 569 HE2 -0.01 0.00 -0.07 -0.04 6.85 6.72 2wx3A1 LEU 570 H 0.06 0.53 -0.09 -0.55 8.37 8.33 2wx3A1 LEU 570 HA -0.22 -0.01 0.47 -0.75 4.35 3.84 2wx3A1 LEU 570 HB2 0.02 0.19 0.25 -0.04 1.64 2.06 2wx3A1 LEU 570 HB3 -0.03 -0.01 0.01 -0.04 1.64 1.57 2wx3A1 LEU 570 HG 0.03 -0.03 0.05 -0.04 1.64 1.65 2wx3A1 LEU 570 HD13 0.00 -0.02 -0.00 -0.04 0.93 0.87 2wx3A1 LEU 570 HD23 -0.06 -0.01 0.04 -0.04 0.89 0.82 2wx3A1 GLN 571 H -0.04 0.84 0.08 -0.55 8.47 8.81 2wx3A1 GLN 571 HA -0.05 0.04 0.28 -0.75 4.36 3.87 2wx3A1 GLN 571 HB2 -0.02 0.06 0.08 -0.04 2.15 2.24 2wx3A1 GLN 571 HB3 -0.02 -0.04 -0.02 -0.04 2.02 1.89 2wx3A1 GLN 571 HG2 -0.01 -0.01 0.04 -0.04 2.40 2.38 2wx3A1 GLN 571 HG3 -0.01 -0.07 -0.00 -0.04 2.39 2.27 2wx3A1 GLN 571 HE21 -0.02 -0.02 -0.03 -0.04 6.97 6.86 2wx3A1 GLN 571 HE22 -0.02 -0.02 -0.10 -0.04 7.69 7.50 2wx3A1 VAL 572 H -0.06 0.42 -0.05 -0.55 8.24 8.00 2wx3A1 VAL 572 HA -0.04 0.13 0.68 -0.75 4.13 4.14 2wx3A1 VAL 572 HB -0.02 0.08 0.19 -0.04 2.12 2.33 2wx3A1 VAL 572 HG13 -0.01 -0.02 -0.10 -0.04 0.97 0.80 2wx3A1 VAL 572 HG23 -0.01 -0.03 -0.02 -0.04 0.95 0.84 2wx3A1 LEU 573 H -0.09 0.33 0.19 -0.55 8.37 8.25 2wx3A1 LEU 573 HA -0.04 0.05 0.32 -0.75 4.35 3.92 2wx3A1 LEU 573 HB2 0.02 0.02 0.20 -0.04 1.64 1.85 2wx3A1 LEU 573 HB3 0.08 -0.05 0.02 -0.04 1.64 1.64 2wx3A1 LEU 573 HG 0.03 0.00 -0.01 -0.04 1.64 1.62 2wx3A1 LEU 573 HD13 0.07 -0.01 -0.06 -0.04 0.93 0.90 2wx3A1 LEU 573 HD23 0.12 -0.02 -0.00 -0.04 0.89 0.95 2wx3A1 THR 574 H -0.39 0.44 -0.13 -0.55 8.28 7.66 2wx3A1 THR 574 HA -0.20 0.01 0.27 -0.75 4.39 3.72 2wx3A1 THR 574 HB -0.15 -0.07 0.06 -0.04 4.32 4.12 2wx3A1 THR 574 HG23 -0.55 0.00 -0.00 -0.04 1.22 0.63