============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 1 0.900 9.687 -10.181 -8.134 -99.200 -91.000 HIS 7 0.900 5.576 -5.646 -4.442 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j8pA12 HIS 529 H 0.13 0.13 0.01 -0.55 8.41 8.14 2j8pA12 HIS 529 HA 0.03 -0.07 0.18 -0.75 4.63 4.01 2j8pA12 HIS 529 HB2 0.01 -0.01 0.04 -0.04 3.26 3.26 2j8pA12 HIS 529 HB3 0.01 -0.03 0.07 -0.04 3.20 3.20 2j8pA12 HIS 529 HD2 0.02 -0.04 -0.08 -0.04 6.97 6.83 2j8pA12 HIS 529 HE1 0.05 -0.01 -0.03 -0.04 7.75 7.71 2j8pA12 MET 530 H -0.09 0.09 0.06 -0.55 8.47 7.99 2j8pA12 MET 530 HA -0.14 -0.04 0.37 -0.75 4.52 3.95 2j8pA12 MET 530 HB2 -0.16 -0.02 0.14 -0.04 2.15 2.07 2j8pA12 MET 530 HB3 -0.67 0.05 0.00 -0.04 2.03 1.37 2j8pA12 MET 530 HG2 -0.12 0.01 0.00 -0.04 2.63 2.48 2j8pA12 MET 530 HG3 -0.13 -0.02 0.07 -0.04 2.56 2.43 2j8pA12 MET 530 HE3 -0.02 0.01 -0.00 -0.04 2.10 2.05 2j8pA12 THR 531 H -0.13 0.03 0.21 -0.55 8.28 7.85 2j8pA12 THR 531 HA -0.08 0.20 0.42 -0.75 4.39 4.17 2j8pA12 THR 531 HB -0.06 -0.15 0.17 -0.04 4.32 4.24 2j8pA12 THR 531 HG23 -0.03 0.04 0.12 -0.04 1.22 1.31 2j8pA12 PRO 532 HA -0.01 0.17 0.56 -0.51 4.44 4.66 2j8pA12 PRO 532 HB2 0.02 0.04 0.02 -0.04 2.28 2.31 2j8pA12 PRO 532 HB3 0.03 0.09 0.11 -0.04 2.02 2.21 2j8pA12 PRO 532 HG2 0.00 0.05 0.08 -0.04 2.03 2.11 2j8pA12 PRO 532 HG3 0.02 0.10 0.09 -0.04 2.03 2.20 2j8pA12 PRO 532 HD2 -0.03 0.04 0.25 -0.04 3.68 3.91 2j8pA12 PRO 532 HD3 -0.01 0.21 0.24 -0.04 3.65 4.06 2j8pA12 GLN 533 H -0.05 0.14 -0.15 -0.55 8.47 7.86 2j8pA12 GLN 533 HA -0.01 0.15 0.41 -0.75 4.36 4.16 2j8pA12 GLN 533 HB2 -0.02 0.07 0.05 -0.04 2.15 2.20 2j8pA12 GLN 533 HB3 -0.04 -0.03 0.05 -0.04 2.02 1.96 2j8pA12 GLN 533 HG2 -0.02 -0.03 -0.16 -0.04 2.40 2.15 2j8pA12 GLN 533 HG3 -0.02 0.06 -0.05 -0.04 2.39 2.34 2j8pA12 GLN 533 HE21 -0.02 0.03 -0.06 -0.04 6.97 6.87 2j8pA12 GLN 533 HE22 -0.02 0.03 -0.06 -0.04 7.69 7.61 2j8pA12 ASP 534 H -0.13 0.13 -0.32 -0.55 8.40 7.53 2j8pA12 ASP 534 HA -0.06 0.11 0.34 -0.75 4.63 4.27 2j8pA12 ASP 534 HB2 -0.16 -0.06 0.04 -0.04 2.71 2.48 2j8pA12 ASP 534 HB3 -0.37 0.15 -0.08 -0.04 2.70 2.35 2j8pA12 HIS 535 H -0.15 0.25 -0.41 -0.55 8.41 7.56 2j8pA12 HIS 535 HA -0.03 0.05 0.57 -0.75 4.63 4.47 2j8pA12 HIS 535 HB2 -0.04 0.10 0.11 -0.04 3.26 3.39 2j8pA12 HIS 535 HB3 -0.03 -0.03 0.10 -0.04 3.20 3.19 2j8pA12 HIS 535 HD2 -0.12 0.01 -0.02 -0.04 6.97 6.79 2j8pA12 HIS 535 HE1 -0.06 -0.03 -0.04 -0.04 7.75 7.58 2j8pA12 GLU 536 H 0.03 0.26 -0.43 -0.55 8.60 7.91 2j8pA12 GLU 536 HA 0.03 0.12 0.80 -0.75 4.29 4.49 2j8pA12 GLU 536 HB2 0.02 0.17 0.19 -0.04 2.09 2.42 2j8pA12 GLU 536 HB3 0.01 -0.07 0.15 -0.04 1.99 2.05 2j8pA12 GLU 536 HG2 0.02 -0.03 0.05 -0.04 2.34 2.34 2j8pA12 GLU 536 HG3 0.04 0.04 -0.02 -0.04 2.34 2.36 2j8pA12 LYS 537 H 0.02 0.24 -0.64 -0.55 8.42 7.48 2j8pA12 LYS 537 HA 0.00 0.07 0.48 -0.75 4.32 4.12 2j8pA12 LYS 537 HB2 -0.00 0.26 0.21 -0.04 1.87 2.30 2j8pA12 LYS 537 HB3 0.00 -0.04 0.00 -0.04 1.79 1.71 2j8pA12 LYS 537 HG2 -0.01 0.05 -0.05 -0.04 1.46 1.41 2j8pA12 LYS 537 HG3 -0.01 -0.03 -0.01 -0.04 1.46 1.37 2j8pA12 LYS 537 HD2 -0.00 -0.09 0.13 -0.04 1.69 1.69 2j8pA12 LYS 537 HD3 -0.01 0.00 0.01 -0.04 1.68 1.65 2j8pA12 LYS 537 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.95 2j8pA12 LYS 537 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.95 2j8pA12 ALA 538 H 0.02 0.23 -0.45 -0.55 8.40 7.66 2j8pA12 ALA 538 HA 0.01 0.08 0.37 -0.75 4.34 4.05 2j8pA12 ALA 538 HB3 0.01 0.09 -0.07 -0.04 1.41 1.41 2j8pA12 ALA 539 H 0.01 0.28 -0.42 -0.55 8.40 7.73 2j8pA12 ALA 539 HA 0.01 0.01 0.35 -0.75 4.34 3.94 2j8pA12 ALA 539 HB3 0.01 0.05 0.07 -0.04 1.41 1.50 2j8pA12 LEU 540 H 0.00 0.28 -0.41 -0.55 8.37 7.69 2j8pA12 LEU 540 HA 0.00 0.07 0.45 -0.75 4.35 4.12 2j8pA12 LEU 540 HB2 0.00 -0.02 0.07 -0.04 1.64 1.66 2j8pA12 LEU 540 HB3 0.00 0.15 0.14 -0.04 1.64 1.89 2j8pA12 LEU 540 HG 0.00 0.03 -0.31 -0.04 1.64 1.32 2j8pA12 LEU 540 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.91 2j8pA12 LEU 540 HD23 -0.00 -0.00 -0.01 -0.04 0.89 0.83 2j8pA12 ILE 541 H 0.00 0.24 -0.28 -0.55 8.25 7.66 2j8pA12 ILE 541 HA 0.00 0.12 0.61 -0.75 4.18 4.16 2j8pA12 ILE 541 HB 0.00 0.02 0.05 -0.04 1.89 1.91 2j8pA12 ILE 541 HG12 0.00 0.26 0.07 -0.04 1.49 1.78 2j8pA12 ILE 541 HG13 0.00 -0.04 -0.12 -0.04 1.21 1.02 2j8pA12 ILE 541 HG23 0.00 -0.01 0.01 -0.04 0.93 0.89 2j8pA12 ILE 541 HD13 0.00 0.01 -0.09 -0.04 0.88 0.76 2j8pA12 MET 542 H 0.00 0.54 -0.19 -0.55 8.47 8.27 2j8pA12 MET 542 HA 0.00 -0.01 0.37 -0.75 4.52 4.13 2j8pA12 MET 542 HB2 0.00 -0.09 0.01 -0.04 2.15 2.03 2j8pA12 MET 542 HB3 0.00 0.08 0.10 -0.04 2.03 2.18 2j8pA12 MET 542 HG2 0.00 0.20 -0.10 -0.04 2.63 2.69 2j8pA12 MET 542 HG3 0.00 -0.21 -0.57 -0.04 2.56 1.74 2j8pA12 MET 542 HE3 0.00 -0.03 -0.03 -0.04 2.10 2.00 2j8pA12 GLN 543 H 0.00 0.33 -0.52 -0.55 8.47 7.74 2j8pA12 GLN 543 HA 0.00 -0.06 0.33 -0.75 4.36 3.87 2j8pA12 GLN 543 HB2 0.00 0.17 0.07 -0.04 2.15 2.35 2j8pA12 GLN 543 HB3 0.00 0.03 -0.05 -0.04 2.02 1.96 2j8pA12 GLN 543 HG2 0.00 -0.01 -0.01 -0.04 2.40 2.34 2j8pA12 GLN 543 HG3 0.00 -0.06 -0.04 -0.04 2.39 2.25 2j8pA12 GLN 543 HE21 0.00 -0.02 -0.00 -0.04 6.97 6.91 2j8pA12 GLN 543 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 2j8pA12 VAL 544 H 0.00 0.16 -0.20 -0.55 8.24 7.66 2j8pA12 VAL 544 HA 0.00 0.09 0.41 -0.75 4.13 3.88 2j8pA12 VAL 544 HB 0.00 0.04 0.04 -0.04 2.12 2.16 2j8pA12 VAL 544 HG13 0.00 0.00 0.02 -0.04 0.97 0.95 2j8pA12 VAL 544 HG23 0.00 -0.02 0.05 -0.04 0.95 0.94 2j8pA12 LEU 545 H 0.00 0.57 -0.19 -0.55 8.37 8.20 2j8pA12 LEU 545 HA 0.00 0.03 0.35 -0.75 4.35 3.98 2j8pA12 LEU 545 HB2 0.00 0.11 0.15 -0.04 1.64 1.86 2j8pA12 LEU 545 HB3 0.00 -0.14 0.16 -0.04 1.64 1.62 2j8pA12 LEU 545 HG 0.00 0.03 0.00 -0.04 1.64 1.63 2j8pA12 LEU 545 HD13 0.00 -0.02 -0.16 -0.04 0.93 0.71 2j8pA12 LEU 545 HD23 0.00 -0.02 -0.04 -0.04 0.89 0.80 2j8pA12 GLN 546 H 0.00 0.12 0.16 -0.55 8.47 8.20 2j8pA12 GLN 546 HA 0.00 0.26 0.91 -0.75 4.36 4.78 2j8pA12 GLN 546 HB2 0.00 -0.12 0.07 -0.04 2.15 2.06 2j8pA12 GLN 546 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 2j8pA12 GLN 546 HG2 -0.00 0.02 -0.02 -0.04 2.40 2.36 2j8pA12 GLN 546 HG3 0.00 -0.05 -0.15 -0.04 2.39 2.15 2j8pA12 GLN 546 HE21 0.00 -0.09 0.28 -0.04 6.97 7.12 2j8pA12 GLN 546 HE22 0.00 0.00 0.15 -0.04 7.69 7.80 2j8pA12 LEU 547 H 0.00 0.50 0.24 -0.55 8.37 8.56 2j8pA12 LEU 547 HA 0.00 0.04 0.47 -0.75 4.35 4.10 2j8pA12 LEU 547 HB2 0.00 0.12 -0.31 -0.04 1.64 1.41 2j8pA12 LEU 547 HB3 0.00 -0.00 0.43 -0.04 1.64 2.03 2j8pA12 LEU 547 HG 0.00 -0.11 0.17 -0.04 1.64 1.66 2j8pA12 LEU 547 HD13 0.00 -0.00 -0.01 -0.04 0.93 0.88 2j8pA12 LEU 547 HD23 0.00 -0.03 0.09 -0.04 0.89 0.91 2j8pA12 THR 548 H 0.00 0.13 0.01 -0.55 8.28 7.88 2j8pA12 THR 548 HA 0.00 0.15 0.71 -0.75 4.39 4.50 2j8pA12 THR 548 HB 0.00 -0.13 0.02 -0.04 4.32 4.17 2j8pA12 THR 548 HG23 0.00 0.02 0.06 -0.04 1.22 1.26 2j8pA12 ALA 549 H 0.00 0.29 0.10 -0.55 8.40 8.25 2j8pA12 ALA 549 HA 0.00 0.10 0.56 -0.75 4.34 4.25 2j8pA12 ALA 549 HB3 0.00 0.05 0.07 -0.04 1.41 1.49 2j8pA12 ASP 550 H 0.00 0.05 -0.43 -0.55 8.40 7.47 2j8pA12 ASP 550 HA 0.00 0.13 0.36 -0.75 4.63 4.37 2j8pA12 ASP 550 HB2 0.00 -0.01 0.07 -0.04 2.71 2.73 2j8pA12 ASP 550 HB3 0.00 0.03 -0.03 -0.04 2.70 2.66 2j8pA12 GLN 551 H -0.00 0.18 -0.18 -0.55 8.47 7.92 2j8pA12 GLN 551 HA -0.00 0.14 0.42 -0.75 4.36 4.17 2j8pA12 GLN 551 HB2 -0.00 0.03 0.06 -0.04 2.15 2.20 2j8pA12 GLN 551 HB3 -0.00 0.05 0.01 -0.04 2.02 2.04 2j8pA12 GLN 551 HG2 -0.00 0.07 0.01 -0.04 2.40 2.43 2j8pA12 GLN 551 HG3 -0.00 0.01 -0.03 -0.04 2.39 2.33 2j8pA12 GLN 551 HE21 -0.00 0.02 0.06 -0.04 6.97 7.00 2j8pA12 GLN 551 HE22 0.00 -0.07 0.04 -0.04 7.69 7.62 2j8pA12 ILE 552 H -0.00 0.08 -0.26 -0.55 8.25 7.51 2j8pA12 ILE 552 HA -0.00 0.09 0.43 -0.75 4.18 3.95 2j8pA12 ILE 552 HB 0.00 -0.06 0.13 -0.04 1.89 1.93 2j8pA12 ILE 552 HG12 0.00 -0.01 0.02 -0.04 1.49 1.46 2j8pA12 ILE 552 HG13 0.00 -0.02 -0.03 -0.04 1.21 1.12 2j8pA12 ILE 552 HG23 0.00 0.01 -0.14 -0.04 0.93 0.76 2j8pA12 ILE 552 HD13 -0.00 0.02 -0.01 -0.04 0.88 0.85 2j8pA12 ALA 553 H -0.00 0.46 -0.34 -0.55 8.40 7.97 2j8pA12 ALA 553 HA -0.00 0.01 0.42 -0.75 4.34 4.01 2j8pA12 ALA 553 HB3 0.00 -0.01 0.12 -0.04 1.41 1.48 2j8pA12 MET 554 H -0.00 0.22 -0.50 -0.55 8.47 7.64 2j8pA12 MET 554 HA -0.00 0.08 0.58 -0.75 4.52 4.42 2j8pA12 MET 554 HB2 -0.00 0.12 0.10 -0.04 2.15 2.33 2j8pA12 MET 554 HB3 -0.00 -0.07 0.12 -0.04 2.03 2.03 2j8pA12 MET 554 HG2 -0.00 -0.03 -0.08 -0.04 2.63 2.49 2j8pA12 MET 554 HG3 -0.00 0.05 0.03 -0.04 2.56 2.60 2j8pA12 MET 554 HE3 -0.00 -0.00 0.02 -0.04 2.10 2.08 2j8pA12 LEU 555 H -0.00 0.32 -0.63 -0.55 8.37 7.51 2j8pA12 LEU 555 HA -0.01 0.11 0.80 -0.75 4.35 4.50 2j8pA12 LEU 555 HB2 -0.01 0.08 0.20 -0.04 1.64 1.87 2j8pA12 LEU 555 HB3 -0.01 -0.08 0.04 -0.04 1.64 1.55 2j8pA12 LEU 555 HG -0.00 0.27 -0.06 -0.04 1.64 1.81 2j8pA12 LEU 555 HD13 -0.00 -0.05 -0.13 -0.04 0.93 0.70 2j8pA12 LEU 555 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.80 2j8pA12 PRO 556 HA -0.02 0.24 0.52 -0.51 4.44 4.67 2j8pA12 PRO 556 HB2 -0.03 -0.17 0.11 -0.04 2.28 2.14 2j8pA12 PRO 556 HB3 -0.02 0.11 0.13 -0.04 2.02 2.20 2j8pA12 PRO 556 HG2 -0.02 -0.05 0.01 -0.04 2.03 1.93 2j8pA12 PRO 556 HG3 -0.01 0.11 0.08 -0.04 2.03 2.16 2j8pA12 PRO 556 HD2 -0.01 0.03 0.18 -0.04 3.68 3.83 2j8pA12 PRO 556 HD3 -0.01 0.28 0.26 -0.04 3.65 4.13 2j8pA12 PRO 557 HA -0.08 0.15 0.66 -0.51 4.44 4.66 2j8pA12 PRO 557 HB2 -0.23 0.04 0.03 -0.04 2.28 2.08 2j8pA12 PRO 557 HB3 -0.11 0.09 0.14 -0.04 2.02 2.10 2j8pA12 PRO 557 HG2 -0.08 0.04 0.13 -0.04 2.03 2.08 2j8pA12 PRO 557 HG3 -0.06 0.11 0.12 -0.04 2.03 2.17 2j8pA12 PRO 557 HD2 -0.04 0.07 0.26 -0.04 3.68 3.93 2j8pA12 PRO 557 HD3 -0.03 0.25 0.26 -0.04 3.65 4.08 2j8pA12 GLU 558 H -0.07 0.22 0.04 -0.55 8.60 8.24 2j8pA12 GLU 558 HA -0.08 0.10 0.38 -0.75 4.29 3.94 2j8pA12 GLU 558 HB2 -0.05 0.01 0.11 -0.04 2.09 2.12 2j8pA12 GLU 558 HB3 -0.03 0.03 0.01 -0.04 1.99 1.95 2j8pA12 GLU 558 HG2 -0.02 0.03 0.02 -0.04 2.34 2.33 2j8pA12 GLU 558 HG3 -0.03 0.00 0.15 -0.04 2.34 2.42 2j8pA12 GLN 559 H -0.04 -0.02 -1.01 -0.55 8.47 6.85 2j8pA12 GLN 559 HA -0.01 0.23 0.90 -0.75 4.36 4.73 2j8pA12 GLN 559 HB2 -0.02 0.01 0.00 -0.04 2.15 2.10 2j8pA12 GLN 559 HB3 -0.01 0.04 -0.06 -0.04 2.02 1.95 2j8pA12 GLN 559 HG2 -0.01 0.06 -0.12 -0.04 2.40 2.29 2j8pA12 GLN 559 HG3 -0.01 -0.02 -0.09 -0.04 2.39 2.23 2j8pA12 GLN 559 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 2j8pA12 GLN 559 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.65 2j8pA12 ARG 560 H -0.03 0.44 0.06 -0.55 8.46 8.38 2j8pA12 ARG 560 HA -0.00 0.05 0.41 -0.75 4.34 4.05 2j8pA12 ARG 560 HB2 -0.02 0.24 0.28 -0.04 1.90 2.36 2j8pA12 ARG 560 HB3 -0.00 0.03 0.26 -0.04 1.80 2.05 2j8pA12 ARG 560 HG2 0.01 -0.12 0.02 -0.04 1.67 1.54 2j8pA12 ARG 560 HG3 0.00 -0.07 0.06 -0.04 1.67 1.63 2j8pA12 ARG 560 HD2 0.00 -0.12 -0.05 -0.04 3.22 3.01 2j8pA12 ARG 560 HD3 -0.01 0.32 -0.00 -0.04 3.22 3.49 2j8pA12 GLN 561 H -0.00 0.42 0.14 -0.55 8.47 8.48 2j8pA12 GLN 561 HA 0.05 -0.01 0.41 -0.75 4.36 4.06 2j8pA12 GLN 561 HB2 0.20 0.01 0.20 -0.04 2.15 2.51 2j8pA12 GLN 561 HB3 0.09 0.05 -0.05 -0.04 2.02 2.08 2j8pA12 GLN 561 HG2 0.07 -0.03 0.16 -0.04 2.40 2.56 2j8pA12 GLN 561 HG3 0.20 -0.05 -0.40 -0.04 2.39 2.10 2j8pA12 GLN 561 HE21 0.04 -0.10 -0.19 -0.04 6.97 6.68 2j8pA12 GLN 561 HE22 0.04 0.02 -0.12 -0.04 7.69 7.60 2j8pA12 SER 562 H 0.00 0.12 -1.29 -0.55 8.46 6.75 2j8pA12 SER 562 HA 0.01 -0.00 0.30 -0.75 4.49 4.05 2j8pA12 SER 562 HB2 -0.00 -0.04 0.09 -0.04 3.95 3.95 2j8pA12 SER 562 HB3 0.00 0.12 0.06 -0.04 3.93 4.07 2j8pA12 ILE 563 H 0.01 0.75 -0.12 -0.55 8.25 8.33 2j8pA12 ILE 563 HA 0.00 0.04 0.44 -0.75 4.18 3.91 2j8pA12 ILE 563 HB 0.01 0.17 0.18 -0.04 1.89 2.21 2j8pA12 ILE 563 HG12 0.00 -0.01 0.02 -0.04 1.49 1.46 2j8pA12 ILE 563 HG13 0.00 0.04 0.05 -0.04 1.21 1.26 2j8pA12 ILE 563 HG23 0.00 -0.02 -0.13 -0.04 0.93 0.75 2j8pA12 ILE 563 HD13 0.00 -0.01 0.01 -0.04 0.88 0.84 2j8pA12 LEU 564 H 0.01 0.28 -0.27 -0.55 8.37 7.84 2j8pA12 LEU 564 HA 0.01 0.04 0.35 -0.75 4.35 3.99 2j8pA12 LEU 564 HB2 0.01 -0.11 0.01 -0.04 1.64 1.51 2j8pA12 LEU 564 HB3 0.02 0.29 0.19 -0.04 1.64 2.10 2j8pA12 LEU 564 HG -0.00 -0.03 0.00 -0.04 1.64 1.57 2j8pA12 LEU 564 HD13 -0.01 0.04 0.06 -0.04 0.93 0.98 2j8pA12 LEU 564 HD23 0.00 0.00 -0.26 -0.04 0.89 0.59 2j8pA12 ILE 565 H 0.01 0.36 -0.30 -0.55 8.25 7.78 2j8pA12 ILE 565 HA 0.00 0.04 0.46 -0.75 4.18 3.92 2j8pA12 ILE 565 HB 0.01 0.20 0.19 -0.04 1.89 2.25 2j8pA12 ILE 565 HG12 0.01 -0.04 -0.01 -0.04 1.49 1.41 2j8pA12 ILE 565 HG13 0.02 0.11 0.00 -0.04 1.21 1.30 2j8pA12 ILE 565 HG23 0.00 -0.02 -0.06 -0.04 0.93 0.82 2j8pA12 ILE 565 HD13 0.01 -0.01 -0.03 -0.04 0.88 0.81 2j8pA12 LEU 566 H 0.00 0.55 -0.01 -0.55 8.37 8.37 2j8pA12 LEU 566 HA 0.00 0.03 0.48 -0.75 4.35 4.10 2j8pA12 LEU 566 HB2 0.00 0.11 0.18 -0.04 1.64 1.89 2j8pA12 LEU 566 HB3 0.00 0.02 -0.00 -0.04 1.64 1.61 2j8pA12 LEU 566 HG 0.00 -0.03 0.05 -0.04 1.64 1.62 2j8pA12 LEU 566 HD13 0.00 0.02 -0.01 -0.04 0.93 0.90 2j8pA12 LEU 566 HD23 0.00 0.00 -0.00 -0.04 0.89 0.85 2j8pA12 LYS 567 H 0.00 0.73 -0.19 -0.55 8.42 8.41 2j8pA12 LYS 567 HA 0.00 0.02 0.41 -0.75 4.32 3.99 2j8pA12 LYS 567 HB2 0.00 0.10 0.18 -0.04 1.87 2.11 2j8pA12 LYS 567 HB3 0.00 -0.02 -0.03 -0.04 1.79 1.70 2j8pA12 LYS 567 HG2 0.00 0.00 -0.00 -0.04 1.46 1.42 2j8pA12 LYS 567 HG3 0.00 -0.08 -0.04 -0.04 1.46 1.30 2j8pA12 LYS 567 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 2j8pA12 LYS 567 HD3 0.00 -0.01 0.10 -0.04 1.68 1.73 2j8pA12 LYS 567 HE2 0.00 0.00 -0.03 -0.04 2.99 2.92 2j8pA12 LYS 567 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 2j8pA12 GLU 568 H 0.00 0.41 -0.38 -0.55 8.60 8.09 2j8pA12 GLU 568 HA -0.00 0.03 0.41 -0.75 4.29 3.98 2j8pA12 GLU 568 HB2 0.00 0.22 0.18 -0.04 2.09 2.45 2j8pA12 GLU 568 HB3 -0.00 -0.08 0.01 -0.04 1.99 1.88 2j8pA12 GLU 568 HG2 -0.00 -0.04 0.04 -0.04 2.34 2.29 2j8pA12 GLU 568 HG3 -0.00 0.07 0.06 -0.04 2.34 2.42 2j8pA12 GLN 569 H 0.00 0.33 -0.27 -0.55 8.47 7.99 2j8pA12 GLN 569 HA 0.00 -0.02 0.42 -0.75 4.36 4.01 2j8pA12 GLN 569 HB2 0.00 0.16 0.14 -0.04 2.15 2.41 2j8pA12 GLN 569 HB3 0.00 -0.05 0.06 -0.04 2.02 1.98 2j8pA12 GLN 569 HG2 0.00 0.29 0.17 -0.04 2.40 2.81 2j8pA12 GLN 569 HG3 0.00 -0.06 0.03 -0.04 2.39 2.32 2j8pA12 GLN 569 HE21 0.00 0.08 -0.01 -0.04 6.97 7.00 2j8pA12 GLN 569 HE22 0.00 -0.06 -0.04 -0.04 7.69 7.56 2j8pA12 ILE 570 H 0.00 0.41 -0.21 -0.55 8.25 7.90 2j8pA12 ILE 570 HA 0.00 0.00 0.37 -0.75 4.18 3.79 2j8pA12 ILE 570 HB 0.00 0.16 0.15 -0.04 1.89 2.16 2j8pA12 ILE 570 HG12 0.00 -0.05 0.02 -0.04 1.49 1.41 2j8pA12 ILE 570 HG13 0.00 0.18 0.07 -0.04 1.21 1.43 2j8pA12 ILE 570 HG23 0.00 -0.02 -0.06 -0.04 0.93 0.81 2j8pA12 ILE 570 HD13 0.00 -0.03 -0.06 -0.04 0.88 0.75 2j8pA12 GLN 571 H -0.00 0.26 -0.40 -0.55 8.47 7.79 2j8pA12 GLN 571 HA -0.00 -0.01 0.42 -0.75 4.36 4.02 2j8pA12 GLN 571 HB2 -0.00 0.12 0.18 -0.04 2.15 2.40 2j8pA12 GLN 571 HB3 -0.00 0.01 0.00 -0.04 2.02 1.99 2j8pA12 GLN 571 HG2 -0.00 -0.10 0.02 -0.04 2.40 2.28 2j8pA12 GLN 571 HG3 -0.00 -0.02 0.05 -0.04 2.39 2.38 2j8pA12 GLN 571 HE21 -0.00 -0.13 -0.11 -0.04 6.97 6.69 2j8pA12 GLN 571 HE22 -0.00 -0.11 -0.01 -0.04 7.69 7.53 2j8pA12 LYS 572 H -0.00 0.23 -0.28 -0.55 8.42 7.81 2j8pA12 LYS 572 HA -0.00 -0.05 0.35 -0.75 4.32 3.86 2j8pA12 LYS 572 HB2 -0.00 0.20 -0.51 -0.04 1.87 1.52 2j8pA12 LYS 572 HB3 -0.00 -0.05 -0.02 -0.04 1.79 1.68 2j8pA12 LYS 572 HG2 -0.00 -0.14 0.06 -0.04 1.46 1.33 2j8pA12 LYS 572 HG3 -0.00 0.27 0.07 -0.04 1.46 1.76 2j8pA12 LYS 572 HD2 -0.00 0.03 -0.03 -0.04 1.69 1.65 2j8pA12 LYS 572 HD3 -0.00 0.03 -0.06 -0.04 1.68 1.60 2j8pA12 LYS 572 HE2 -0.00 -0.03 0.00 -0.04 2.99 2.92 2j8pA12 LYS 572 HE3 0.00 -0.04 0.01 -0.04 2.99 2.91 2j8pA12 SER 573 H -0.00 0.09 0.09 -0.55 8.46 8.09 2j8pA12 SER 573 HA -0.00 -0.03 0.37 -0.75 4.49 4.07 2j8pA12 SER 573 HB2 -0.00 -0.01 0.17 -0.04 3.95 4.07 2j8pA12 SER 573 HB3 -0.00 0.03 0.20 -0.04 3.93 4.12 2j8pA12 THR 574 H -0.00 0.15 0.14 -0.55 8.28 8.02 2j8pA12 THR 574 HA -0.00 0.01 0.43 -0.75 4.39 4.07 2j8pA12 THR 574 HB -0.00 0.11 -0.25 -0.04 4.32 4.13 2j8pA12 THR 574 HG23 -0.00 0.04 0.07 -0.04 1.22 1.29 2j8pA12 GLY 575 H -0.00 0.12 -0.14 -0.55 8.43 7.87 2j8pA12 GLY 575 HA2 -0.00 0.01 0.44 -0.51 4.01 3.94 2j8pA12 GLY 575 HA3 -0.00 0.10 0.39 -0.51 4.01 3.99 2j8pA12 ALA 576 H -0.00 0.09 0.09 -0.55 8.40 8.03 2j8pA12 ALA 576 HA -0.00 0.08 0.45 -0.75 4.34 4.12 2j8pA12 ALA 576 HB3 -0.00 -0.01 0.07 -0.04 1.41 1.42 2j8pA12 PRO 577 HA -0.00 0.18 0.30 -0.51 4.44 4.41 2j8pA12 PRO 577 HB2 -0.00 0.07 0.00 -0.04 2.28 2.31 2j8pA12 PRO 577 HB3 -0.00 0.05 0.01 -0.04 2.02 2.03 2j8pA12 PRO 577 HG2 -0.00 -0.02 -0.03 -0.04 2.03 1.94 2j8pA12 PRO 577 HG3 -0.00 0.07 0.01 -0.04 2.03 2.06 2j8pA12 PRO 577 HD2 -0.00 -0.11 -0.03 -0.04 3.68 3.50 2j8pA12 PRO 577 HD3 -0.00 0.10 0.12 -0.04 3.65 3.83