============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TYR 7 0.840 22.980 27.326 62.259 -99.200 -91.000 TYR 10 0.840 31.369 32.229 59.075 -99.200 -91.000 HIS 14 0.900 36.124 38.976 55.211 -99.200 -91.000 TYR 15 0.840 38.464 43.236 57.995 -99.200 -91.000 HIS 17 0.900 34.253 35.755 56.552 -99.200 -91.000 TYR 30 0.840 31.884 24.164 72.693 -99.200 -91.000 PHE 40 1.000 21.671 25.720 53.486 -99.200 -91.000 HIS 45 0.900 20.872 32.370 43.730 -99.200 -91.000 TYR 49 0.840 35.212 32.767 44.481 -99.200 -91.000 TYR 50 0.840 39.321 29.718 49.848 -99.200 -91.000 TYR 52 0.840 31.692 21.038 55.559 -99.200 -91.000 TYR 64 0.840 38.542 35.339 68.837 -99.200 -91.000 TRP 74 1.040 17.100 27.637 53.627 -99.200 -91.000 TRP6 74 1.020 18.231 29.526 54.491 -99.200 -91.000 PHE 84 1.000 25.573 19.580 67.601 -99.200 -91.000 PHE 89 1.000 20.505 31.384 65.431 -99.200 -91.000 HIS 93 0.900 21.731 45.300 60.588 -99.200 -91.000 TRP 95 1.040 21.847 36.318 58.185 -99.200 -91.000 TRP6 95 1.020 20.853 34.699 56.770 -99.200 -91.000 PHE 99 1.000 17.927 32.518 60.661 -99.200 -91.000 PHE 101 1.000 13.082 29.797 63.173 -99.200 -91.000 TYR 110 0.840 18.371 38.320 64.642 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b7lD1 MET 1501 HA -0.00 -0.08 0.18 -0.75 4.52 3.87 2b7lD1 MET 1501 HB2 -0.04 -0.02 0.04 -0.04 2.15 2.09 2b7lD1 MET 1501 HB3 -0.05 0.01 0.11 -0.04 2.03 2.06 2b7lD1 MET 1501 HG2 -0.17 0.02 -0.07 -0.04 2.63 2.37 2b7lD1 MET 1501 HG3 -0.07 -0.03 -0.36 -0.04 2.56 2.07 2b7lD1 MET 1501 HE3 -0.10 -0.00 -0.05 -0.04 2.10 1.91 2b7lD1 LYS 1502 H 0.02 0.09 0.09 -0.55 8.42 8.06 2b7lD1 LYS 1502 HA 0.01 0.13 0.68 -0.75 4.32 4.39 2b7lD1 LYS 1502 HB2 0.02 0.02 0.16 -0.04 1.87 2.02 2b7lD1 LYS 1502 HB3 0.03 -0.15 0.31 -0.04 1.79 1.93 2b7lD1 LYS 1502 HG2 0.02 0.02 -0.01 -0.04 1.46 1.45 2b7lD1 LYS 1502 HG3 0.02 0.00 0.07 -0.04 1.46 1.51 2b7lD1 LYS 1502 HD2 0.01 -0.05 0.04 -0.04 1.69 1.65 2b7lD1 LYS 1502 HD3 0.01 0.15 0.09 -0.04 1.68 1.90 2b7lD1 LYS 1502 HE2 0.02 0.03 0.00 -0.04 2.99 2.99 2b7lD1 LYS 1502 HE3 0.01 -0.02 0.00 -0.04 2.99 2.95 2b7lD1 ARG 1503 H 0.02 0.32 0.32 -0.55 8.46 8.57 2b7lD1 ARG 1503 HA 0.13 0.15 0.98 -0.75 4.34 4.84 2b7lD1 ARG 1503 HB2 0.06 -0.06 0.07 -0.04 1.90 1.93 2b7lD1 ARG 1503 HB3 0.07 -0.03 0.04 -0.04 1.80 1.84 2b7lD1 ARG 1503 HG2 -0.04 0.02 -0.02 -0.04 1.67 1.59 2b7lD1 ARG 1503 HG3 -0.01 0.28 0.33 -0.04 1.67 2.24 2b7lD1 ARG 1503 HD2 -0.10 -0.03 0.07 -0.04 3.22 3.12 2b7lD1 ARG 1503 HD3 -0.08 0.19 0.03 -0.04 3.22 3.32 2b7lD1 VAL 1504 H 0.09 0.87 0.50 -0.55 8.24 9.15 2b7lD1 VAL 1504 HA 0.02 0.23 1.13 -0.75 4.13 4.76 2b7lD1 VAL 1504 HB -0.02 -0.06 -0.01 -0.04 2.12 1.99 2b7lD1 VAL 1504 HG13 -0.05 0.01 -0.10 -0.04 0.97 0.79 2b7lD1 VAL 1504 HG23 0.01 0.03 -0.21 -0.04 0.95 0.74 2b7lD1 ILE 1505 H -0.05 0.57 0.45 -0.55 8.25 8.68 2b7lD1 ILE 1505 HA -0.13 0.33 1.04 -0.75 4.18 4.66 2b7lD1 ILE 1505 HB 0.00 0.05 -0.19 -0.04 1.89 1.72 2b7lD1 ILE 1505 HG12 -0.29 -0.07 -0.13 -0.04 1.49 0.96 2b7lD1 ILE 1505 HG13 -0.25 0.06 -0.07 -0.04 1.21 0.91 2b7lD1 ILE 1505 HG23 0.11 0.01 -0.13 -0.04 0.93 0.89 2b7lD1 ILE 1505 HD13 -0.09 -0.02 -0.19 -0.04 0.88 0.54 2b7lD1 THR 1506 H -0.26 0.47 0.34 -0.55 8.28 8.27 2b7lD1 THR 1506 HA -0.37 0.21 0.76 -0.75 4.39 4.24 2b7lD1 THR 1506 HB -0.17 0.07 -0.00 -0.04 4.32 4.18 2b7lD1 THR 1506 HG23 -0.14 -0.01 -0.09 -0.04 1.22 0.94 2b7lD1 TYR 1507 H -0.05 0.19 0.23 -0.55 8.29 8.12 2b7lD1 TYR 1507 HA -0.08 0.25 1.02 -0.75 4.56 4.99 2b7lD1 TYR 1507 HB2 -0.30 -0.02 0.08 -0.04 3.06 2.78 2b7lD1 TYR 1507 HB3 -0.12 -0.01 0.12 -0.04 2.98 2.93 2b7lD1 TYR 1507 HD2 -0.25 -0.03 -0.10 -0.04 7.15 6.73 2b7lD1 TYR 1507 HE2 0.00 0.01 -0.14 -0.04 6.85 6.68 2b7lD1 GLY 1508 H 0.13 0.43 0.28 -0.55 8.43 8.72 2b7lD1 GLY 1508 HA2 0.06 0.02 0.33 -0.51 4.01 3.91 2b7lD1 GLY 1508 HA3 0.04 0.11 0.59 -0.51 4.01 4.25 2b7lD1 THR 1509 H -0.05 0.09 0.16 -0.55 8.28 7.93 2b7lD1 THR 1509 HA 0.08 0.14 0.75 -0.75 4.39 4.61 2b7lD1 THR 1509 HB -0.02 -0.10 0.08 -0.04 4.32 4.24 2b7lD1 THR 1509 HG23 0.01 0.02 -0.21 -0.04 1.22 1.00 2b7lD1 TYR 1510 H -0.37 -0.01 0.02 -0.55 8.29 7.38 2b7lD1 TYR 1510 HA -0.47 -0.06 0.23 -0.75 4.56 3.50 2b7lD1 TYR 1510 HB2 -0.17 0.19 -0.30 -0.04 3.06 2.74 2b7lD1 TYR 1510 HB3 -0.33 0.03 0.06 -0.04 2.98 2.70 2b7lD1 TYR 1510 HD2 -0.36 0.01 -0.38 -0.04 7.15 6.38 2b7lD1 TYR 1510 HE2 -0.05 0.05 -0.29 -0.04 6.85 6.51 2b7lD1 ASP 1511 H -0.04 -0.00 -0.14 -0.55 8.40 7.67 2b7lD1 ASP 1511 HA 0.00 0.26 0.55 -0.75 4.63 4.68 2b7lD1 ASP 1511 HB2 -0.02 0.07 -0.00 -0.04 2.71 2.72 2b7lD1 ASP 1511 HB3 0.01 -0.09 0.17 -0.04 2.70 2.75 2b7lD1 LEU 1512 H 0.02 0.12 0.03 -0.55 8.37 7.99 2b7lD1 LEU 1512 HA -0.25 0.17 0.58 -0.75 4.35 4.09 2b7lD1 LEU 1512 HB2 0.09 -0.03 0.19 -0.04 1.64 1.85 2b7lD1 LEU 1512 HB3 0.01 0.08 0.09 -0.04 1.64 1.78 2b7lD1 LEU 1512 HG 0.04 -0.13 0.06 -0.04 1.64 1.57 2b7lD1 LEU 1512 HD13 -0.07 0.02 0.03 -0.04 0.93 0.87 2b7lD1 LEU 1512 HD23 -0.60 0.03 -0.05 -0.04 0.89 0.23 2b7lD1 LEU 1513 H 0.06 0.63 -0.03 -0.55 8.37 8.49 2b7lD1 LEU 1513 HA 0.15 -0.14 0.20 -0.75 4.35 3.80 2b7lD1 LEU 1513 HB2 0.01 0.16 -0.01 -0.04 1.64 1.76 2b7lD1 LEU 1513 HB3 0.11 0.01 0.10 -0.04 1.64 1.82 2b7lD1 LEU 1513 HG 0.08 -0.02 -0.34 -0.04 1.64 1.32 2b7lD1 LEU 1513 HD13 -0.01 -0.03 -0.09 -0.04 0.93 0.76 2b7lD1 LEU 1513 HD23 0.00 0.03 -0.16 -0.04 0.89 0.72 2b7lD1 HIS 1514 H 0.00 0.02 0.19 -0.55 8.41 8.08 2b7lD1 HIS 1514 HA 0.13 0.29 0.81 -0.75 4.63 5.10 2b7lD1 HIS 1514 HB2 0.04 -0.14 0.19 -0.04 3.26 3.32 2b7lD1 HIS 1514 HB3 0.05 0.20 -0.09 -0.04 3.20 3.31 2b7lD1 HIS 1514 HD2 -0.05 0.40 0.08 -0.04 6.97 7.35 2b7lD1 HIS 1514 HE1 -0.56 0.03 -0.01 -0.04 7.75 7.16 2b7lD1 TYR 1515 H 0.41 0.24 0.15 -0.55 8.29 8.55 2b7lD1 TYR 1515 HA 0.13 0.11 0.40 -0.75 4.56 4.44 2b7lD1 TYR 1515 HB2 0.08 0.08 0.06 -0.04 3.06 3.24 2b7lD1 TYR 1515 HB3 0.09 0.07 0.14 -0.04 2.98 3.24 2b7lD1 TYR 1515 HD2 0.05 0.02 -0.07 -0.04 7.15 7.10 2b7lD1 TYR 1515 HE2 -0.04 0.05 -0.01 -0.04 6.85 6.81 2b7lD1 GLY 1516 H -0.69 0.13 -0.11 -0.55 8.43 7.22 2b7lD1 GLY 1516 HA2 -0.28 0.12 0.40 -0.51 4.01 3.74 2b7lD1 GLY 1516 HA3 -0.28 0.08 0.28 -0.51 4.01 3.58 2b7lD1 HIS 1517 H -0.47 0.09 -0.28 -0.55 8.41 7.21 2b7lD1 HIS 1517 HA 0.01 0.03 0.34 -0.75 4.63 4.26 2b7lD1 HIS 1517 HB2 -0.10 0.24 0.11 -0.04 3.26 3.47 2b7lD1 HIS 1517 HB3 0.18 0.05 -0.10 -0.04 3.20 3.28 2b7lD1 HIS 1517 HD2 -0.28 0.03 -0.02 -0.04 6.97 6.65 2b7lD1 HIS 1517 HE1 -0.26 0.15 -0.57 -0.04 7.75 7.02 2b7lD1 ILE 1518 H 0.12 0.36 -0.10 -0.55 8.25 8.08 2b7lD1 ILE 1518 HA 0.14 0.02 0.33 -0.75 4.18 3.92 2b7lD1 ILE 1518 HB 0.17 0.08 0.14 -0.04 1.89 2.24 2b7lD1 ILE 1518 HG12 0.14 0.19 -0.12 -0.04 1.49 1.66 2b7lD1 ILE 1518 HG13 0.13 0.01 -0.10 -0.04 1.21 1.21 2b7lD1 ILE 1518 HG23 0.22 0.00 -0.11 -0.04 0.93 1.00 2b7lD1 ILE 1518 HD13 0.08 -0.01 -0.09 -0.04 0.88 0.83 2b7lD1 GLU 1519 H 0.10 0.58 -0.31 -0.55 8.60 8.42 2b7lD1 GLU 1519 HA 0.06 0.02 0.34 -0.75 4.29 3.96 2b7lD1 GLU 1519 HB2 0.11 0.07 0.14 -0.04 2.09 2.36 2b7lD1 GLU 1519 HB3 0.06 0.04 0.08 -0.04 1.99 2.13 2b7lD1 GLU 1519 HG2 0.07 -0.04 -0.04 -0.04 2.34 2.29 2b7lD1 GLU 1519 HG3 0.05 -0.01 0.02 -0.04 2.34 2.36 2b7lD1 LEU 1520 H 0.08 0.39 -0.11 -0.55 8.37 8.18 2b7lD1 LEU 1520 HA 0.05 -0.02 0.35 -0.75 4.35 3.98 2b7lD1 LEU 1520 HB2 0.10 -0.02 0.11 -0.04 1.64 1.79 2b7lD1 LEU 1520 HB3 0.16 0.15 0.18 -0.04 1.64 2.09 2b7lD1 LEU 1520 HG 0.15 -0.06 -0.05 -0.04 1.64 1.65 2b7lD1 LEU 1520 HD13 0.09 0.00 -0.36 -0.04 0.93 0.62 2b7lD1 LEU 1520 HD23 0.10 -0.02 -0.11 -0.04 0.89 0.82 2b7lD1 LEU 1521 H 0.09 0.61 -0.09 -0.55 8.37 8.44 2b7lD1 LEU 1521 HA -0.02 0.01 0.29 -0.75 4.35 3.88 2b7lD1 LEU 1521 HB2 0.09 0.05 0.05 -0.04 1.64 1.79 2b7lD1 LEU 1521 HB3 0.01 0.01 -0.13 -0.04 1.64 1.50 2b7lD1 LEU 1521 HG 0.13 0.10 -0.04 -0.04 1.64 1.79 2b7lD1 LEU 1521 HD13 -0.14 -0.02 -0.17 -0.04 0.93 0.56 2b7lD1 LEU 1521 HD23 -0.23 -0.01 -0.14 -0.04 0.89 0.47 2b7lD1 ARG 1522 H -0.06 0.68 -0.15 -0.55 8.46 8.37 2b7lD1 ARG 1522 HA -0.91 0.01 0.33 -0.75 4.34 3.02 2b7lD1 ARG 1522 HB2 -0.65 -0.04 0.07 -0.04 1.90 1.25 2b7lD1 ARG 1522 HB3 -0.22 0.10 0.15 -0.04 1.80 1.79 2b7lD1 ARG 1522 HG2 -0.34 0.03 -0.41 -0.04 1.67 0.91 2b7lD1 ARG 1522 HG3 -0.96 -0.01 -0.05 -0.04 1.67 0.61 2b7lD1 ARG 1522 HD2 -0.12 -0.00 -0.07 -0.04 3.22 2.99 2b7lD1 ARG 1522 HD3 -0.10 -0.04 -0.05 -0.04 3.22 2.99 2b7lD1 ARG 1523 H -0.10 0.53 -0.13 -0.55 8.46 8.21 2b7lD1 ARG 1523 HA -0.08 0.02 0.36 -0.75 4.34 3.88 2b7lD1 ARG 1523 HB2 -0.01 0.07 0.08 -0.04 1.90 2.00 2b7lD1 ARG 1523 HB3 -0.01 -0.07 0.00 -0.04 1.80 1.68 2b7lD1 ARG 1523 HG2 -0.05 -0.04 0.06 -0.04 1.67 1.60 2b7lD1 ARG 1523 HG3 -0.00 0.11 -0.00 -0.04 1.67 1.74 2b7lD1 ARG 1523 HD2 0.02 -0.09 -0.03 -0.04 3.22 3.07 2b7lD1 ARG 1523 HD3 -0.01 0.02 -0.01 -0.04 3.22 3.19 2b7lD1 ALA 1524 H -0.05 0.58 -0.22 -0.55 8.40 8.16 2b7lD1 ALA 1524 HA -0.04 -0.02 0.34 -0.75 4.34 3.87 2b7lD1 ALA 1524 HB3 -0.05 0.00 -0.02 -0.04 1.41 1.30 2b7lD1 ARG 1525 H -0.08 0.73 -0.02 -0.55 8.46 8.54 2b7lD1 ARG 1525 HA -0.03 -0.06 0.23 -0.75 4.34 3.73 2b7lD1 ARG 1525 HB2 -0.00 0.07 0.09 -0.04 1.90 2.01 2b7lD1 ARG 1525 HB3 -0.09 0.05 0.11 -0.04 1.80 1.83 2b7lD1 ARG 1525 HG2 0.14 -0.06 -0.02 -0.04 1.67 1.69 2b7lD1 ARG 1525 HG3 0.02 0.03 -0.35 -0.04 1.67 1.33 2b7lD1 ARG 1525 HD2 -0.02 -0.11 -0.09 -0.04 3.22 2.95 2b7lD1 ARG 1525 HD3 -0.00 0.06 -0.05 -0.04 3.22 3.19 2b7lD1 GLU 1526 H -0.09 0.36 -0.61 -0.55 8.60 7.71 2b7lD1 GLU 1526 HA -0.04 0.02 0.38 -0.75 4.29 3.89 2b7lD1 GLU 1526 HB2 -0.11 0.09 0.10 -0.04 2.09 2.12 2b7lD1 GLU 1526 HB3 -0.05 0.23 0.10 -0.04 1.99 2.22 2b7lD1 GLU 1526 HG2 -0.02 -0.01 -0.01 -0.04 2.34 2.26 2b7lD1 GLU 1526 HG3 -0.04 -0.03 0.06 -0.04 2.34 2.29 2b7lD1 MET 1527 H -0.03 0.57 -0.37 -0.55 8.47 8.10 2b7lD1 MET 1527 HA -0.00 0.07 0.64 -0.75 4.52 4.47 2b7lD1 MET 1527 HB2 -0.01 0.05 0.03 -0.04 2.15 2.18 2b7lD1 MET 1527 HB3 0.00 -0.10 0.12 -0.04 2.03 2.01 2b7lD1 MET 1527 HG2 -0.01 -0.06 -0.08 -0.04 2.63 2.44 2b7lD1 MET 1527 HG3 -0.02 0.33 0.12 -0.04 2.56 2.95 2b7lD1 MET 1527 HE3 0.01 -0.01 -0.04 -0.04 2.10 2.02 2b7lD1 GLY 1528 H 0.00 0.50 -0.40 -0.55 8.43 7.99 2b7lD1 GLY 1528 HA2 0.02 0.03 0.60 -0.51 4.01 4.15 2b7lD1 GLY 1528 HA3 0.03 0.02 0.33 -0.51 4.01 3.88 2b7lD1 ASP 1529 H 0.06 0.69 0.38 -0.55 8.40 8.99 2b7lD1 ASP 1529 HA 0.05 0.24 1.00 -0.75 4.63 5.17 2b7lD1 ASP 1529 HB2 0.06 -0.02 0.03 -0.04 2.71 2.74 2b7lD1 ASP 1529 HB3 0.06 -0.01 0.17 -0.04 2.70 2.87 2b7lD1 TYR 1530 H 0.12 0.21 0.17 -0.55 8.29 8.25 2b7lD1 TYR 1530 HA -0.01 0.10 0.72 -0.75 4.56 4.62 2b7lD1 TYR 1530 HB2 -0.01 0.10 -0.36 -0.04 3.06 2.75 2b7lD1 TYR 1530 HB3 -0.01 -0.05 -0.02 -0.04 2.98 2.86 2b7lD1 TYR 1530 HD2 -0.02 -0.01 -0.15 -0.04 7.15 6.93 2b7lD1 TYR 1530 HE2 -0.03 -0.01 -0.12 -0.04 6.85 6.65 2b7lD1 LEU 1531 H -0.32 0.20 0.19 -0.55 8.37 7.89 2b7lD1 LEU 1531 HA -0.06 0.31 1.25 -0.75 4.35 5.09 2b7lD1 LEU 1531 HB2 -0.07 -0.01 -0.04 -0.04 1.64 1.47 2b7lD1 LEU 1531 HB3 -0.13 0.22 0.26 -0.04 1.64 1.95 2b7lD1 LEU 1531 HG -0.16 -0.06 -0.53 -0.04 1.64 0.85 2b7lD1 LEU 1531 HD13 -0.10 0.02 -0.28 -0.04 0.93 0.53 2b7lD1 LEU 1531 HD23 -0.08 -0.02 -0.17 -0.04 0.89 0.58 2b7lD1 ILE 1532 H -0.09 0.92 0.43 -0.55 8.25 8.95 2b7lD1 ILE 1532 HA -0.23 0.23 0.97 -0.75 4.18 4.39 2b7lD1 ILE 1532 HB -0.13 -0.04 0.13 -0.04 1.89 1.81 2b7lD1 ILE 1532 HG12 0.08 -0.01 -0.17 -0.04 1.49 1.35 2b7lD1 ILE 1532 HG13 0.16 0.04 -0.17 -0.04 1.21 1.20 2b7lD1 ILE 1532 HG23 -0.34 -0.03 -0.25 -0.04 0.93 0.26 2b7lD1 ILE 1532 HD13 0.01 0.00 -0.15 -0.04 0.88 0.70 2b7lD1 VAL 1533 H -0.26 0.76 0.41 -0.55 8.24 8.61 2b7lD1 VAL 1533 HA -0.29 0.27 1.06 -0.75 4.13 4.42 2b7lD1 VAL 1533 HB -0.28 0.00 0.14 -0.04 2.12 1.94 2b7lD1 VAL 1533 HG13 -0.40 -0.03 -0.29 -0.04 0.97 0.22 2b7lD1 VAL 1533 HG23 -0.31 0.00 -0.22 -0.04 0.95 0.39 2b7lD1 ALA 1534 H -0.47 0.69 0.26 -0.55 8.40 8.33 2b7lD1 ALA 1534 HA -0.30 0.24 0.74 -0.75 4.34 4.27 2b7lD1 ALA 1534 HB3 -0.97 -0.04 -0.01 -0.04 1.41 0.36 2b7lD1 LEU 1535 H -0.10 0.54 0.20 -0.55 8.37 8.47 2b7lD1 LEU 1535 HA 0.04 0.20 0.56 -0.75 4.35 4.40 2b7lD1 LEU 1535 HB2 -0.14 0.03 0.01 -0.04 1.64 1.49 2b7lD1 LEU 1535 HB3 0.01 -0.10 -0.01 -0.04 1.64 1.50 2b7lD1 LEU 1535 HG -0.23 -0.01 -0.18 -0.04 1.64 1.18 2b7lD1 LEU 1535 HD13 -0.31 0.03 -0.16 -0.04 0.93 0.45 2b7lD1 LEU 1535 HD23 0.04 0.04 -0.07 -0.04 0.89 0.85 2b7lD1 SER 1536 H 0.14 0.56 0.35 -0.55 8.46 8.96 2b7lD1 SER 1536 HA 0.23 0.11 0.55 -0.75 4.49 4.63 2b7lD1 SER 1536 HB2 0.11 -0.04 0.09 -0.04 3.95 4.07 2b7lD1 SER 1536 HB3 0.20 -0.01 -0.04 -0.04 3.93 4.03 2b7lD1 THR 1537 H 0.13 0.44 0.29 -0.55 8.28 8.60 2b7lD1 THR 1537 HA 0.09 0.11 0.46 -0.75 4.39 4.29 2b7lD1 THR 1537 HB -0.20 -0.06 0.19 -0.04 4.32 4.21 2b7lD1 THR 1537 HG23 -0.21 0.10 -0.07 -0.04 1.22 1.00 2b7lD1 ASP 1538 H 0.03 0.12 0.23 -0.55 8.40 8.23 2b7lD1 ASP 1538 HA 0.06 0.17 0.49 -0.75 4.63 4.59 2b7lD1 ASP 1538 HB2 0.03 -0.00 0.17 -0.04 2.71 2.86 2b7lD1 ASP 1538 HB3 0.03 0.10 0.08 -0.04 2.70 2.87 2b7lD1 GLU 1539 H 0.01 0.05 -0.07 -0.55 8.60 8.04 2b7lD1 GLU 1539 HA 0.01 0.13 0.43 -0.75 4.29 4.11 2b7lD1 GLU 1539 HB2 0.02 -0.03 0.12 -0.04 2.09 2.15 2b7lD1 GLU 1539 HB3 0.03 0.09 0.04 -0.04 1.99 2.10 2b7lD1 GLU 1539 HG2 -0.01 0.08 0.05 -0.04 2.34 2.42 2b7lD1 GLU 1539 HG3 0.00 0.06 0.05 -0.04 2.34 2.41 2b7lD1 PHE 1540 H 0.14 0.03 -0.17 -0.55 8.34 7.79 2b7lD1 PHE 1540 HA -0.07 0.07 0.35 -0.75 4.62 4.22 2b7lD1 PHE 1540 HB2 -0.09 0.10 0.02 -0.04 3.15 3.14 2b7lD1 PHE 1540 HB3 -0.08 0.04 0.06 -0.04 3.06 3.04 2b7lD1 PHE 1540 HD2 -0.17 0.03 -0.06 -0.04 7.28 7.04 2b7lD1 PHE 1540 HE2 -0.76 0.00 -0.12 -0.04 7.38 6.46 2b7lD1 PHE 1540 HZ -2.38 0.04 -0.18 -0.04 7.32 4.76 2b7lD1 ASN 1541 H 0.01 0.43 -0.40 -0.55 8.53 8.03 2b7lD1 ASN 1541 HA -0.26 -0.04 0.29 -0.75 4.76 4.00 2b7lD1 ASN 1541 HB2 -0.00 0.04 0.18 -0.04 2.88 3.05 2b7lD1 ASN 1541 HB3 -0.04 0.16 0.07 -0.04 2.79 2.94 2b7lD1 ASN 1541 HD21 -0.03 -0.15 -0.05 -0.04 7.03 6.75 2b7lD1 ASN 1541 HD22 -0.14 0.00 0.02 -0.04 7.74 7.58 2b7lD1 GLN 1542 H -0.05 0.35 -0.35 -0.55 8.47 7.88 2b7lD1 GLN 1542 HA -0.07 -0.04 0.25 -0.75 4.36 3.74 2b7lD1 GLN 1542 HB2 -0.02 0.23 0.21 -0.04 2.15 2.52 2b7lD1 GLN 1542 HB3 -0.04 -0.03 -0.00 -0.04 2.02 1.91 2b7lD1 GLN 1542 HG2 -0.02 0.13 0.08 -0.04 2.40 2.55 2b7lD1 GLN 1542 HG3 -0.02 -0.05 0.04 -0.04 2.39 2.32 2b7lD1 GLN 1542 HE21 -0.06 -0.01 -0.05 -0.04 6.97 6.81 2b7lD1 GLN 1542 HE22 -0.07 0.03 0.02 -0.04 7.69 7.64 2b7lD1 ILE 1543 H -0.06 0.31 -0.12 -0.55 8.25 7.83 2b7lD1 ILE 1543 HA 0.02 0.02 0.39 -0.75 4.18 3.86 2b7lD1 ILE 1543 HB 0.01 0.10 0.24 -0.04 1.89 2.20 2b7lD1 ILE 1543 HG12 0.10 -0.01 0.06 -0.04 1.49 1.60 2b7lD1 ILE 1543 HG13 0.06 0.05 0.07 -0.04 1.21 1.36 2b7lD1 ILE 1543 HG23 0.20 -0.02 -0.15 -0.04 0.93 0.92 2b7lD1 ILE 1543 HD13 0.17 -0.02 0.01 -0.04 0.88 1.00 2b7lD1 LYS 1544 H -0.53 0.78 -0.08 -0.55 8.42 8.03 2b7lD1 LYS 1544 HA 0.04 -0.02 0.35 -0.75 4.32 3.95 2b7lD1 LYS 1544 HB2 -1.34 -0.10 -0.00 -0.04 1.87 0.39 2b7lD1 LYS 1544 HB3 -0.49 0.08 0.01 -0.04 1.79 1.35 2b7lD1 LYS 1544 HG2 0.05 0.07 0.14 -0.04 1.46 1.68 2b7lD1 LYS 1544 HG3 0.05 -0.04 0.03 -0.04 1.46 1.46 2b7lD1 LYS 1544 HD2 -0.16 -0.07 -0.07 -0.04 1.69 1.35 2b7lD1 LYS 1544 HD3 -0.13 0.03 -0.06 -0.04 1.68 1.48 2b7lD1 LYS 1544 HE2 0.16 0.08 -0.01 -0.04 2.99 3.17 2b7lD1 LYS 1544 HE3 0.44 0.01 -0.02 -0.04 2.99 3.39 2b7lD1 HIS 1545 H 0.00 0.26 -1.48 -0.55 8.41 6.64 2b7lD1 HIS 1545 HA -0.01 0.07 0.34 -0.75 4.63 4.27 2b7lD1 HIS 1545 HB2 0.05 -0.00 -0.16 -0.04 3.26 3.11 2b7lD1 HIS 1545 HB3 0.03 0.07 0.15 -0.04 3.20 3.41 2b7lD1 HIS 1545 HD2 0.03 -0.01 0.03 -0.04 6.97 6.98 2b7lD1 HIS 1545 HE1 -0.00 -0.04 0.01 -0.04 7.75 7.67 2b7lD1 LYS 1546 H -0.04 0.52 -0.04 -0.55 8.42 8.30 2b7lD1 LYS 1546 HA 0.02 -0.03 0.42 -0.75 4.32 3.97 2b7lD1 LYS 1546 HB2 -0.02 -0.08 -0.04 -0.04 1.87 1.69 2b7lD1 LYS 1546 HB3 0.04 0.24 -0.16 -0.04 1.79 1.87 2b7lD1 LYS 1546 HG2 -0.05 0.13 -0.23 -0.04 1.46 1.27 2b7lD1 LYS 1546 HG3 -0.05 -0.12 -0.09 -0.04 1.46 1.16 2b7lD1 LYS 1546 HD2 0.03 0.07 -0.07 -0.04 1.69 1.67 2b7lD1 LYS 1546 HD3 -0.00 -0.12 -0.07 -0.04 1.68 1.45 2b7lD1 LYS 1546 HE2 -0.03 -0.04 -0.20 -0.04 2.99 2.68 2b7lD1 LYS 1546 HE3 -0.02 0.09 -0.11 -0.04 2.99 2.92 2b7lD1 LYS 1547 H -0.06 0.17 0.07 -0.55 8.42 8.04 2b7lD1 LYS 1547 HA -0.05 0.09 0.69 -0.75 4.32 4.29 2b7lD1 LYS 1547 HB2 -0.06 -0.00 0.01 -0.04 1.87 1.78 2b7lD1 LYS 1547 HB3 -0.09 -0.00 0.04 -0.04 1.79 1.70 2b7lD1 LYS 1547 HG2 -0.06 0.14 -0.15 -0.04 1.46 1.35 2b7lD1 LYS 1547 HG3 -0.03 -0.06 0.05 -0.04 1.46 1.38 2b7lD1 LYS 1547 HD2 -0.03 -0.01 -0.02 -0.04 1.69 1.59 2b7lD1 LYS 1547 HD3 -0.03 0.00 -0.04 -0.04 1.68 1.57 2b7lD1 LYS 1547 HE2 0.01 0.05 -0.03 -0.04 2.99 2.97 2b7lD1 LYS 1547 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.90 2b7lD1 SER 1548 H -0.04 0.12 0.09 -0.55 8.46 8.08 2b7lD1 SER 1548 HA -0.19 0.12 0.71 -0.75 4.49 4.38 2b7lD1 SER 1548 HB2 0.02 0.01 0.04 -0.04 3.95 3.98 2b7lD1 SER 1548 HB3 0.03 -0.04 0.01 -0.04 3.93 3.90 2b7lD1 TYR 1549 H -0.07 0.05 0.13 -0.55 8.29 7.86 2b7lD1 TYR 1549 HA 0.06 0.15 0.51 -0.75 4.56 4.52 2b7lD1 TYR 1549 HB2 -0.24 -0.08 0.09 -0.04 3.06 2.79 2b7lD1 TYR 1549 HB3 0.05 0.04 0.01 -0.04 2.98 3.05 2b7lD1 TYR 1549 HD2 -0.04 -0.03 0.02 -0.04 7.15 7.06 2b7lD1 TYR 1549 HE2 -0.00 0.01 -0.00 -0.04 6.85 6.81 2b7lD1 TYR 1550 H 0.17 -0.01 -0.04 -0.55 8.29 7.87 2b7lD1 TYR 1550 HA 0.07 0.15 0.75 -0.75 4.56 4.78 2b7lD1 TYR 1550 HB2 0.05 0.01 0.05 -0.04 3.06 3.13 2b7lD1 TYR 1550 HB3 0.03 0.01 -0.05 -0.04 2.98 2.93 2b7lD1 TYR 1550 HD2 0.07 0.09 -0.37 -0.04 7.15 6.90 2b7lD1 TYR 1550 HE2 0.04 0.04 -0.04 -0.04 6.85 6.84 2b7lD1 ASP 1551 H 0.11 0.13 0.13 -0.55 8.40 8.22 2b7lD1 ASP 1551 HA 0.11 0.15 0.49 -0.75 4.63 4.63 2b7lD1 ASP 1551 HB2 0.09 -0.06 0.14 -0.04 2.71 2.84 2b7lD1 ASP 1551 HB3 0.07 0.14 0.11 -0.04 2.70 2.98 2b7lD1 TYR 1552 H 0.19 0.12 0.17 -0.55 8.29 8.23 2b7lD1 TYR 1552 HA 0.03 0.21 0.34 -0.75 4.56 4.38 2b7lD1 TYR 1552 HB2 0.02 -0.11 0.21 -0.04 3.06 3.15 2b7lD1 TYR 1552 HB3 0.01 -0.07 0.17 -0.04 2.98 3.05 2b7lD1 TYR 1552 HD2 0.01 0.08 -0.19 -0.04 7.15 7.01 2b7lD1 TYR 1552 HE2 -0.02 0.15 -0.14 -0.04 6.85 6.80 2b7lD1 GLU 1553 H 0.17 0.06 -0.15 -0.55 8.60 8.13 2b7lD1 GLU 1553 HA -0.03 0.11 0.40 -0.75 4.29 4.02 2b7lD1 GLU 1553 HB2 0.05 -0.08 0.08 -0.04 2.09 2.10 2b7lD1 GLU 1553 HB3 0.01 0.09 -0.05 -0.04 1.99 2.00 2b7lD1 GLU 1553 HG2 0.13 -0.06 0.05 -0.04 2.34 2.43 2b7lD1 GLU 1553 HG3 0.05 0.07 0.02 -0.04 2.34 2.45 2b7lD1 GLN 1554 H -0.01 0.08 -0.16 -0.55 8.47 7.83 2b7lD1 GLN 1554 HA -0.07 0.09 0.47 -0.75 4.36 4.10 2b7lD1 GLN 1554 HB2 -0.15 0.05 0.05 -0.04 2.15 2.05 2b7lD1 GLN 1554 HB3 -0.08 0.00 0.09 -0.04 2.02 1.99 2b7lD1 GLN 1554 HG2 0.01 -0.11 0.14 -0.04 2.40 2.40 2b7lD1 GLN 1554 HG3 0.03 0.09 -0.04 -0.04 2.39 2.43 2b7lD1 GLN 1554 HE21 -0.46 0.05 0.01 -0.04 6.97 6.54 2b7lD1 GLN 1554 HE22 -0.52 0.04 -0.01 -0.04 7.69 7.16 2b7lD1 ARG 1555 H -0.02 0.56 -0.20 -0.55 8.46 8.25 2b7lD1 ARG 1555 HA 0.04 0.05 0.48 -0.75 4.34 4.15 2b7lD1 ARG 1555 HB2 -0.07 -0.00 0.03 -0.04 1.90 1.81 2b7lD1 ARG 1555 HB3 -0.03 0.11 0.05 -0.04 1.80 1.89 2b7lD1 ARG 1555 HG2 0.16 0.06 0.12 -0.04 1.67 1.97 2b7lD1 ARG 1555 HG3 0.16 -0.09 -0.24 -0.04 1.67 1.46 2b7lD1 ARG 1555 HD2 0.05 0.35 -0.18 -0.04 3.22 3.40 2b7lD1 ARG 1555 HD3 0.07 -0.27 -0.07 -0.04 3.22 2.91 2b7lD1 LYS 1556 H -0.27 0.59 -0.20 -0.55 8.42 7.98 2b7lD1 LYS 1556 HA -0.27 -0.00 0.40 -0.75 4.32 3.70 2b7lD1 LYS 1556 HB2 -0.72 -0.01 0.06 -0.04 1.87 1.15 2b7lD1 LYS 1556 HB3 -0.26 0.14 0.22 -0.04 1.79 1.85 2b7lD1 LYS 1556 HG2 -0.14 0.02 -0.19 -0.04 1.46 1.10 2b7lD1 LYS 1556 HG3 -0.21 -0.04 -0.01 -0.04 1.46 1.16 2b7lD1 LYS 1556 HD2 -0.19 -0.05 -0.09 -0.04 1.69 1.32 2b7lD1 LYS 1556 HD3 -0.05 -0.05 -0.04 -0.04 1.68 1.50 2b7lD1 LYS 1556 HE2 -0.05 0.09 -0.01 -0.04 2.99 2.97 2b7lD1 LYS 1556 HE3 0.05 -0.02 -0.02 -0.04 2.99 2.95 2b7lD1 MET 1557 H -0.12 0.56 -0.02 -0.55 8.47 8.34 2b7lD1 MET 1557 HA -0.08 0.03 0.33 -0.75 4.52 4.05 2b7lD1 MET 1557 HB2 -0.06 -0.02 0.06 -0.04 2.15 2.09 2b7lD1 MET 1557 HB3 -0.07 0.04 0.13 -0.04 2.03 2.09 2b7lD1 MET 1557 HG2 -0.07 -0.13 0.07 -0.04 2.63 2.46 2b7lD1 MET 1557 HG3 -0.07 0.21 0.12 -0.04 2.56 2.79 2b7lD1 MET 1557 HE3 -0.05 -0.02 -0.03 -0.04 2.10 1.97 2b7lD1 MET 1558 H -0.07 0.44 -0.29 -0.55 8.47 8.00 2b7lD1 MET 1558 HA -0.04 0.03 0.41 -0.75 4.52 4.16 2b7lD1 MET 1558 HB2 -0.01 0.12 0.16 -0.04 2.15 2.37 2b7lD1 MET 1558 HB3 0.00 -0.07 0.01 -0.04 2.03 1.93 2b7lD1 MET 1558 HG2 -0.03 -0.06 0.01 -0.04 2.63 2.52 2b7lD1 MET 1558 HG3 -0.03 0.32 0.10 -0.04 2.56 2.92 2b7lD1 MET 1558 HE3 0.34 -0.03 0.06 -0.04 2.10 2.43 2b7lD1 LEU 1559 H -0.12 0.55 -0.08 -0.55 8.37 8.17 2b7lD1 LEU 1559 HA -0.14 -0.06 0.34 -0.75 4.35 3.73 2b7lD1 LEU 1559 HB2 -0.20 0.13 0.18 -0.04 1.64 1.72 2b7lD1 LEU 1559 HB3 -0.24 -0.03 -0.07 -0.04 1.64 1.26 2b7lD1 LEU 1559 HG -0.21 0.05 0.03 -0.04 1.64 1.47 2b7lD1 LEU 1559 HD13 -0.30 -0.01 -0.12 -0.04 0.93 0.45 2b7lD1 LEU 1559 HD23 -0.59 -0.04 -0.08 -0.04 0.89 0.13 2b7lD1 GLU 1560 H -0.13 0.62 -0.16 -0.55 8.60 8.38 2b7lD1 GLU 1560 HA -0.13 0.05 0.24 -0.75 4.29 3.70 2b7lD1 GLU 1560 HB2 -0.09 0.08 0.04 -0.04 2.09 2.08 2b7lD1 GLU 1560 HB3 -0.09 -0.02 0.01 -0.04 1.99 1.85 2b7lD1 GLU 1560 HG2 -0.13 -0.10 -0.03 -0.04 2.34 2.04 2b7lD1 GLU 1560 HG3 -0.13 0.58 0.09 -0.04 2.34 2.84 2b7lD1 SER 1561 H -0.08 0.31 -0.60 -0.55 8.46 7.55 2b7lD1 SER 1561 HA -0.07 0.04 0.42 -0.75 4.49 4.13 2b7lD1 SER 1561 HB2 -0.05 -0.11 0.11 -0.04 3.95 3.85 2b7lD1 SER 1561 HB3 -0.06 0.11 0.13 -0.04 3.93 4.07 2b7lD1 ILE 1562 H -0.10 0.68 -0.35 -0.55 8.25 7.92 2b7lD1 ILE 1562 HA -0.12 -0.01 0.69 -0.75 4.18 3.99 2b7lD1 ILE 1562 HB -0.10 0.17 0.18 -0.04 1.89 2.09 2b7lD1 ILE 1562 HG12 -0.07 0.30 0.08 -0.04 1.49 1.75 2b7lD1 ILE 1562 HG13 -0.04 -0.15 -0.04 -0.04 1.21 0.94 2b7lD1 ILE 1562 HG23 -0.05 -0.14 -0.10 -0.04 0.93 0.60 2b7lD1 ILE 1562 HD13 -0.03 -0.02 -0.12 -0.04 0.88 0.67 2b7lD1 ARG 1563 H -0.24 0.12 0.17 -0.55 8.46 7.96 2b7lD1 ARG 1563 HA -0.20 0.12 0.33 -0.75 4.34 3.84 2b7lD1 ARG 1563 HB2 -0.31 0.01 0.16 -0.04 1.90 1.71 2b7lD1 ARG 1563 HB3 -0.91 -0.10 0.06 -0.04 1.80 0.82 2b7lD1 ARG 1563 HG2 -0.36 0.03 -0.14 -0.04 1.67 1.15 2b7lD1 ARG 1563 HG3 -0.19 0.03 0.03 -0.04 1.67 1.51 2b7lD1 ARG 1563 HD2 -0.35 -0.04 -0.02 -0.04 3.22 2.77 2b7lD1 ARG 1563 HD3 -0.11 0.01 -0.02 -0.04 3.22 3.05 2b7lD1 TYR 1564 H -0.38 -0.05 -0.42 -0.55 8.29 6.89 2b7lD1 TYR 1564 HA -0.07 0.19 0.54 -0.75 4.56 4.47 2b7lD1 TYR 1564 HB2 -0.06 -0.07 -0.20 -0.04 3.06 2.68 2b7lD1 TYR 1564 HB3 -0.06 0.05 -0.06 -0.04 2.98 2.88 2b7lD1 TYR 1564 HD2 -0.02 0.05 -0.11 -0.04 7.15 7.02 2b7lD1 TYR 1564 HE2 0.00 0.00 -0.06 -0.04 6.85 6.76 2b7lD1 VAL 1565 H -0.09 0.56 -0.23 -0.55 8.24 7.93 2b7lD1 VAL 1565 HA -0.14 0.04 0.72 -0.75 4.13 3.98 2b7lD1 VAL 1565 HB -0.14 0.30 0.08 -0.04 2.12 2.32 2b7lD1 VAL 1565 HG13 -0.20 -0.03 -0.35 -0.04 0.97 0.35 2b7lD1 VAL 1565 HG23 -0.16 -0.07 -0.14 -0.04 0.95 0.53 2b7lD1 ASP 1566 H -0.29 0.41 0.34 -0.55 8.40 8.32 2b7lD1 ASP 1566 HA -0.24 0.17 0.68 -0.75 4.63 4.49 2b7lD1 ASP 1566 HB2 -0.89 0.09 0.19 -0.04 2.71 2.06 2b7lD1 ASP 1566 HB3 -1.11 -0.02 0.01 -0.04 2.70 1.53 2b7lD1 LEU 1567 H -0.29 0.30 0.20 -0.55 8.37 8.04 2b7lD1 LEU 1567 HA -0.14 0.10 0.56 -0.75 4.35 4.11 2b7lD1 LEU 1567 HB2 -0.06 0.18 -0.09 -0.04 1.64 1.63 2b7lD1 LEU 1567 HB3 -0.19 -0.04 -0.14 -0.04 1.64 1.24 2b7lD1 LEU 1567 HG -0.21 -0.12 -0.38 -0.04 1.64 0.89 2b7lD1 LEU 1567 HD13 -0.08 -0.04 -0.03 -0.04 0.93 0.74 2b7lD1 LEU 1567 HD23 0.03 0.01 -0.10 -0.04 0.89 0.78 2b7lD1 VAL 1568 H -0.13 0.26 0.14 -0.55 8.24 7.96 2b7lD1 VAL 1568 HA -0.21 0.28 1.16 -0.75 4.13 4.61 2b7lD1 VAL 1568 HB -0.14 -0.02 0.12 -0.04 2.12 2.04 2b7lD1 VAL 1568 HG13 -0.17 -0.03 -0.13 -0.04 0.97 0.60 2b7lD1 VAL 1568 HG23 -0.20 0.01 -0.12 -0.04 0.95 0.59 2b7lD1 ILE 1569 H -0.21 0.65 0.37 -0.55 8.25 8.51 2b7lD1 ILE 1569 HA -0.06 0.21 0.90 -0.75 4.18 4.48 2b7lD1 ILE 1569 HB -0.14 0.04 0.07 -0.04 1.89 1.81 2b7lD1 ILE 1569 HG12 -0.36 -0.00 -0.17 -0.04 1.49 0.92 2b7lD1 ILE 1569 HG13 -0.22 -0.04 -0.38 -0.04 1.21 0.54 2b7lD1 ILE 1569 HG23 -0.49 0.02 -0.26 -0.04 0.93 0.15 2b7lD1 ILE 1569 HD13 -0.52 0.00 -0.15 -0.04 0.88 0.17 2b7lD1 PRO 1570 HA 0.17 0.30 0.70 -0.51 4.44 5.10 2b7lD1 PRO 1570 HB2 -0.12 -0.06 -0.05 -0.04 2.28 2.01 2b7lD1 PRO 1570 HB3 -0.11 0.01 0.05 -0.04 2.02 1.94 2b7lD1 PRO 1570 HG2 -0.01 -0.00 0.13 -0.04 2.03 2.11 2b7lD1 PRO 1570 HG3 -0.02 0.05 0.07 -0.04 2.03 2.09 2b7lD1 PRO 1570 HD2 0.02 0.13 0.22 -0.04 3.68 4.00 2b7lD1 PRO 1570 HD3 0.07 0.17 0.15 -0.04 3.65 4.00 2b7lD1 GLU 1571 H 0.06 0.92 0.06 -0.55 8.60 9.10 2b7lD1 GLU 1571 HA -0.03 0.10 0.69 -0.75 4.29 4.29 2b7lD1 GLU 1571 HB2 0.01 0.08 -0.22 -0.04 2.09 1.92 2b7lD1 GLU 1571 HB3 0.09 -0.03 -0.26 -0.04 1.99 1.75 2b7lD1 GLU 1571 HG2 -0.42 -0.09 -0.28 -0.04 2.34 1.51 2b7lD1 GLU 1571 HG3 0.07 0.03 -0.04 -0.04 2.34 2.36 2b7lD1 LYS 1572 H -0.13 0.25 0.04 -0.55 8.42 8.02 2b7lD1 LYS 1572 HA -0.11 0.02 0.74 -0.75 4.32 4.21 2b7lD1 LYS 1572 HB2 -0.10 0.04 -0.02 -0.04 1.87 1.75 2b7lD1 LYS 1572 HB3 -0.08 -0.01 0.08 -0.04 1.79 1.74 2b7lD1 LYS 1572 HG2 -0.09 -0.07 -0.16 -0.04 1.46 1.09 2b7lD1 LYS 1572 HG3 -0.06 0.14 -0.13 -0.04 1.46 1.37 2b7lD1 LYS 1572 HD2 -0.04 0.03 -0.02 -0.04 1.69 1.63 2b7lD1 LYS 1572 HD3 -0.05 -0.03 -0.01 -0.04 1.68 1.55 2b7lD1 LYS 1572 HE2 -0.08 -0.06 -0.02 -0.04 2.99 2.79 2b7lD1 LYS 1572 HE3 -0.02 0.09 -0.01 -0.04 2.99 3.01 2b7lD1 GLY 1573 H -0.48 0.18 -0.02 -0.55 8.43 7.56 2b7lD1 GLY 1573 HA2 -0.99 0.17 0.47 -0.51 4.01 3.14 2b7lD1 GLY 1573 HA3 -0.27 0.06 0.25 -0.51 4.01 3.54 2b7lD1 TRP 1574 H 0.08 0.21 0.11 -0.55 7.97 7.82 2b7lD1 TRP 1574 HA 0.03 0.12 0.46 -0.75 4.62 4.48 2b7lD1 TRP 1574 HB2 0.10 -0.01 0.13 -0.04 3.23 3.41 2b7lD1 TRP 1574 HB3 0.14 0.06 0.00 -0.04 3.23 3.39 2b7lD1 TRP 1574 HD1 0.24 0.01 0.02 -0.04 7.22 7.44 2b7lD1 TRP 1574 HE1 0.21 0.09 -0.07 -0.04 10.20 10.39 2b7lD1 TRP 1574 HE3 0.33 -0.04 0.06 -0.04 7.59 7.89 2b7lD1 TRP 1574 HZ2 0.22 0.08 -0.02 -0.04 7.44 7.68 2b7lD1 TRP 1574 HZ3 0.56 -0.01 -0.02 -0.04 7.13 7.61 2b7lD1 TRP 1574 HH2 0.68 0.02 -0.02 -0.04 7.19 7.84 2b7lD1 GLY 1575 H 0.15 0.09 -0.15 -0.55 8.43 7.97 2b7lD1 GLY 1575 HA2 0.14 0.20 0.74 -0.51 4.01 4.57 2b7lD1 GLY 1575 HA3 0.09 0.08 0.34 -0.51 4.01 4.02 2b7lD1 GLN 1576 H 0.05 0.24 -0.29 -0.55 8.47 7.94 2b7lD1 GLN 1576 HA 0.06 0.28 0.95 -0.75 4.36 4.89 2b7lD1 GLN 1576 HB2 0.07 0.05 0.07 -0.04 2.15 2.29 2b7lD1 GLN 1576 HB3 0.01 -0.02 -0.13 -0.04 2.02 1.84 2b7lD1 GLN 1576 HG2 -0.01 0.19 -0.03 -0.04 2.40 2.51 2b7lD1 GLN 1576 HG3 0.16 0.04 -0.26 -0.04 2.39 2.29 2b7lD1 GLN 1576 HE21 0.03 0.36 0.14 -0.04 6.97 7.45 2b7lD1 GLN 1576 HE22 0.18 0.00 -0.09 -0.04 7.69 7.74 2b7lD1 LYS 1577 H 0.05 0.14 0.04 -0.55 8.42 8.10 2b7lD1 LYS 1577 HA 0.14 0.08 0.31 -0.75 4.32 4.10 2b7lD1 LYS 1577 HB2 -0.00 -0.03 0.13 -0.04 1.87 1.93 2b7lD1 LYS 1577 HB3 -0.24 0.08 -0.05 -0.04 1.79 1.55 2b7lD1 LYS 1577 HG2 -0.95 -0.00 0.01 -0.04 1.46 0.47 2b7lD1 LYS 1577 HG3 -0.23 0.03 0.11 -0.04 1.46 1.33 2b7lD1 LYS 1577 HD2 -0.38 0.05 0.03 -0.04 1.69 1.34 2b7lD1 LYS 1577 HD3 -0.78 0.02 -0.03 -0.04 1.68 0.85 2b7lD1 LYS 1577 HE2 -1.80 0.02 -0.03 -0.04 2.99 1.14 2b7lD1 LYS 1577 HE3 -1.41 -0.04 -0.02 -0.04 2.99 1.47 2b7lD1 GLU 1578 H 0.11 0.12 -0.13 -0.55 8.60 8.15 2b7lD1 GLU 1578 HA 0.02 0.10 0.28 -0.75 4.29 3.93 2b7lD1 GLU 1578 HB2 0.08 -0.03 -0.04 -0.04 2.09 2.06 2b7lD1 GLU 1578 HB3 0.07 0.10 -0.03 -0.04 1.99 2.09 2b7lD1 GLU 1578 HG2 0.20 0.03 -0.03 -0.04 2.34 2.50 2b7lD1 GLU 1578 HG3 0.28 -0.10 -0.00 -0.04 2.34 2.47 2b7lD1 ASP 1579 H 0.07 0.01 -0.53 -0.55 8.40 7.40 2b7lD1 ASP 1579 HA 0.03 0.05 0.36 -0.75 4.63 4.31 2b7lD1 ASP 1579 HB2 0.05 -0.05 0.06 -0.04 2.71 2.72 2b7lD1 ASP 1579 HB3 0.06 0.09 0.07 -0.04 2.70 2.89 2b7lD1 ASP 1580 H 0.14 0.73 0.06 -0.55 8.40 8.78 2b7lD1 ASP 1580 HA 0.26 -0.01 0.33 -0.75 4.63 4.46 2b7lD1 ASP 1580 HB2 0.29 0.03 0.11 -0.04 2.71 3.10 2b7lD1 ASP 1580 HB3 0.31 -0.01 -0.11 -0.04 2.70 2.85 2b7lD1 VAL 1581 H 0.14 0.65 -0.13 -0.55 8.24 8.36 2b7lD1 VAL 1581 HA 0.15 -0.05 0.21 -0.75 4.13 3.68 2b7lD1 VAL 1581 HB 0.04 0.13 0.03 -0.04 2.12 2.29 2b7lD1 VAL 1581 HG13 0.04 0.00 -0.22 -0.04 0.97 0.76 2b7lD1 VAL 1581 HG23 0.07 0.03 -0.14 -0.04 0.95 0.87 2b7lD1 GLU 1582 H 0.04 0.36 -0.28 -0.55 8.60 8.17 2b7lD1 GLU 1582 HA 0.01 0.11 0.58 -0.75 4.29 4.24 2b7lD1 GLU 1582 HB2 -0.00 0.04 0.20 -0.04 2.09 2.28 2b7lD1 GLU 1582 HB3 -0.02 -0.04 0.02 -0.04 1.99 1.91 2b7lD1 GLU 1582 HG2 0.00 -0.07 0.02 -0.04 2.34 2.25 2b7lD1 GLU 1582 HG3 0.00 0.03 0.04 -0.04 2.34 2.37 2b7lD1 LYS 1583 H -0.05 0.70 0.14 -0.55 8.42 8.66 2b7lD1 LYS 1583 HA -0.18 0.00 0.39 -0.75 4.32 3.78 2b7lD1 LYS 1583 HB2 -0.21 0.09 0.11 -0.04 1.87 1.82 2b7lD1 LYS 1583 HB3 -0.69 -0.04 -0.02 -0.04 1.79 1.00 2b7lD1 LYS 1583 HG2 -0.14 -0.08 -0.01 -0.04 1.46 1.19 2b7lD1 LYS 1583 HG3 -0.20 -0.02 0.05 -0.04 1.46 1.25 2b7lD1 LYS 1583 HD2 -0.09 0.00 -0.08 -0.04 1.69 1.47 2b7lD1 LYS 1583 HD3 -0.06 0.06 0.07 -0.04 1.68 1.72 2b7lD1 LYS 1583 HE2 -0.07 0.01 -0.01 -0.04 2.99 2.88 2b7lD1 LYS 1583 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.88 2b7lD1 PHE 1584 H 0.06 0.66 -0.32 -0.55 8.34 8.20 2b7lD1 PHE 1584 HA -0.01 0.16 0.83 -0.75 4.62 4.85 2b7lD1 PHE 1584 HB2 0.02 0.03 -0.12 -0.04 3.15 3.04 2b7lD1 PHE 1584 HB3 0.02 -0.03 0.01 -0.04 3.06 3.02 2b7lD1 PHE 1584 HD2 0.01 0.03 -0.06 -0.04 7.28 7.23 2b7lD1 PHE 1584 HE2 0.00 -0.04 -0.07 -0.04 7.38 7.23 2b7lD1 PHE 1584 HZ -0.00 -0.04 -0.06 -0.04 7.32 7.17 2b7lD1 ASP 1585 H 0.02 0.43 -0.33 -0.55 8.40 7.98 2b7lD1 ASP 1585 HA 0.02 0.06 0.38 -0.75 4.63 4.33 2b7lD1 ASP 1585 HB2 -0.01 -0.03 -0.13 -0.04 2.71 2.49 2b7lD1 ASP 1585 HB3 -0.01 0.10 -0.03 -0.04 2.70 2.73 2b7lD1 VAL 1586 H 0.09 0.56 -0.00 -0.55 8.24 8.33 2b7lD1 VAL 1586 HA 0.07 0.08 0.47 -0.75 4.13 4.00 2b7lD1 VAL 1586 HB 0.11 -0.07 0.04 -0.04 2.12 2.16 2b7lD1 VAL 1586 HG13 0.11 -0.03 -0.36 -0.04 0.97 0.65 2b7lD1 VAL 1586 HG23 0.15 -0.03 -0.28 -0.04 0.95 0.75 2b7lD1 ASP 1587 H 0.05 0.68 0.46 -0.55 8.40 9.03 2b7lD1 ASP 1587 HA 0.03 0.16 0.83 -0.75 4.63 4.89 2b7lD1 ASP 1587 HB2 0.03 0.00 0.19 -0.04 2.71 2.89 2b7lD1 ASP 1587 HB3 0.02 -0.06 0.09 -0.04 2.70 2.71 2b7lD1 VAL 1588 H 0.04 0.52 0.32 -0.55 8.24 8.58 2b7lD1 VAL 1588 HA 0.05 0.23 1.13 -0.75 4.13 4.79 2b7lD1 VAL 1588 HB 0.01 -0.05 0.00 -0.04 2.12 2.05 2b7lD1 VAL 1588 HG13 0.01 -0.01 -0.16 -0.04 0.97 0.77 2b7lD1 VAL 1588 HG23 0.02 0.02 -0.17 -0.04 0.95 0.78 2b7lD1 PHE 1589 H 0.13 1.05 0.34 -0.55 8.34 9.30 2b7lD1 PHE 1589 HA -0.03 0.14 0.93 -0.75 4.62 4.91 2b7lD1 PHE 1589 HB2 -0.07 0.01 -0.15 -0.04 3.15 2.90 2b7lD1 PHE 1589 HB3 -0.12 0.00 0.07 -0.04 3.06 2.97 2b7lD1 PHE 1589 HD2 -0.13 -0.04 -0.19 -0.04 7.28 6.87 2b7lD1 PHE 1589 HE2 -0.36 -0.07 -0.16 -0.04 7.38 6.75 2b7lD1 PHE 1589 HZ -1.14 -0.05 -0.09 -0.04 7.32 6.00 2b7lD1 VAL 1590 H -0.41 0.82 0.42 -0.55 8.24 8.52 2b7lD1 VAL 1590 HA -0.15 0.39 1.23 -0.75 4.13 4.85 2b7lD1 VAL 1590 HB -0.13 0.02 0.06 -0.04 2.12 2.03 2b7lD1 VAL 1590 HG13 -0.03 -0.03 -0.16 -0.04 0.97 0.71 2b7lD1 VAL 1590 HG23 -0.05 0.00 -0.18 -0.04 0.95 0.68 2b7lD1 MET 1591 H -0.05 0.60 0.43 -0.55 8.47 8.90 2b7lD1 MET 1591 HA -0.07 0.09 0.71 -0.75 4.52 4.50 2b7lD1 MET 1591 HB2 0.25 0.01 -0.06 -0.04 2.15 2.31 2b7lD1 MET 1591 HB3 0.13 -0.04 0.08 -0.04 2.03 2.16 2b7lD1 MET 1591 HG2 -0.64 0.05 -0.47 -0.04 2.63 1.52 2b7lD1 MET 1591 HG3 0.07 -0.03 -0.10 -0.04 2.56 2.47 2b7lD1 MET 1591 HE3 -0.99 0.00 -0.02 -0.04 2.10 1.05 2b7lD1 GLY 1592 H 0.27 0.11 0.14 -0.55 8.43 8.41 2b7lD1 GLY 1592 HA2 0.24 0.11 0.49 -0.51 4.01 4.34 2b7lD1 GLY 1592 HA3 0.34 0.00 0.36 -0.51 4.01 4.20 2b7lD1 HIS 1593 H 0.30 0.24 0.20 -0.55 8.41 8.61 2b7lD1 HIS 1593 HA 0.19 0.09 0.46 -0.75 4.63 4.61 2b7lD1 HIS 1593 HB2 0.10 0.42 0.39 -0.04 3.26 4.12 2b7lD1 HIS 1593 HB3 0.08 -0.11 0.20 -0.04 3.20 3.33 2b7lD1 HIS 1593 HD2 0.04 0.02 0.03 -0.04 6.97 7.02 2b7lD1 HIS 1593 HE1 -0.02 0.00 -0.07 -0.04 7.75 7.62 2b7lD1 ASP 1594 H 0.22 0.04 -0.21 -0.55 8.40 7.90 2b7lD1 ASP 1594 HA -0.16 0.12 0.37 -0.75 4.63 4.22 2b7lD1 ASP 1594 HB2 -0.25 0.06 0.13 -0.04 2.71 2.60 2b7lD1 ASP 1594 HB3 0.02 0.01 0.09 -0.04 2.70 2.77 2b7lD1 TRP 1595 H 0.28 0.37 -0.76 -0.55 7.97 7.31 2b7lD1 TRP 1595 HA -0.03 0.24 0.90 -0.75 4.62 4.97 2b7lD1 TRP 1595 HB2 0.42 0.11 -0.07 -0.04 3.23 3.65 2b7lD1 TRP 1595 HB3 0.34 -0.08 0.04 -0.04 3.23 3.50 2b7lD1 TRP 1595 HD1 0.19 -0.09 -0.13 -0.04 7.22 7.15 2b7lD1 TRP 1595 HE1 0.15 -0.05 -0.04 -0.04 10.20 10.23 2b7lD1 TRP 1595 HE3 0.01 -0.02 0.00 -0.04 7.59 7.54 2b7lD1 TRP 1595 HZ2 0.22 -0.04 -0.03 -0.04 7.44 7.55 2b7lD1 TRP 1595 HZ3 0.50 0.02 -0.01 -0.04 7.13 7.60 2b7lD1 TRP 1595 HH2 0.58 0.02 -0.02 -0.04 7.19 7.73 2b7lD1 GLU 1596 H -0.22 0.53 0.02 -0.55 8.60 8.38 2b7lD1 GLU 1596 HA -2.10 -0.07 0.38 -0.75 4.29 1.74 2b7lD1 GLU 1596 HB2 -0.40 0.16 0.25 -0.04 2.09 2.05 2b7lD1 GLU 1596 HB3 -0.39 0.01 0.14 -0.04 1.99 1.70 2b7lD1 GLU 1596 HG2 -0.26 -0.01 -0.13 -0.04 2.34 1.90 2b7lD1 GLU 1596 HG3 -0.42 -0.08 0.06 -0.04 2.34 1.86 2b7lD1 GLY 1597 H -1.15 0.09 0.15 -0.55 8.43 6.97 2b7lD1 GLY 1597 HA2 -0.05 -0.02 0.43 -0.51 4.01 3.86 2b7lD1 GLY 1597 HA3 -0.15 0.19 0.51 -0.51 4.01 4.04 2b7lD1 GLU 1598 H -0.15 0.73 -0.55 -0.55 8.60 8.08 2b7lD1 GLU 1598 HA -0.13 0.06 0.35 -0.75 4.29 3.82 2b7lD1 GLU 1598 HB2 -0.32 0.02 0.05 -0.04 2.09 1.80 2b7lD1 GLU 1598 HB3 -0.40 -0.07 0.11 -0.04 1.99 1.60 2b7lD1 GLU 1598 HG2 -0.06 0.09 -0.06 -0.04 2.34 2.26 2b7lD1 GLU 1598 HG3 -0.10 -0.04 0.05 -0.04 2.34 2.20 2b7lD1 PHE 1599 H 0.31 0.05 -0.44 -0.55 8.34 7.71 2b7lD1 PHE 1599 HA 0.11 0.24 0.89 -0.75 4.62 5.10 2b7lD1 PHE 1599 HB2 -0.06 0.02 -0.07 -0.04 3.15 3.00 2b7lD1 PHE 1599 HB3 -0.76 -0.04 0.11 -0.04 3.06 2.34 2b7lD1 PHE 1599 HD2 0.38 -0.00 -0.05 -0.04 7.28 7.57 2b7lD1 PHE 1599 HE2 -0.03 -0.01 -0.03 -0.04 7.38 7.27 2b7lD1 PHE 1599 HZ 0.21 -0.01 -0.04 -0.04 7.32 7.44 2b7lD1 ASP 1600 H 0.17 0.46 -0.08 -0.55 8.40 8.40 2b7lD1 ASP 1600 HA 0.03 0.08 0.38 -0.75 4.63 4.37 2b7lD1 ASP 1600 HB2 0.11 0.09 0.09 -0.04 2.71 2.96 2b7lD1 ASP 1600 HB3 0.08 0.03 0.12 -0.04 2.70 2.89 2b7lD1 PHE 1601 H 0.27 0.12 -0.49 -0.55 8.34 7.68 2b7lD1 PHE 1601 HA 0.00 0.10 0.35 -0.75 4.62 4.32 2b7lD1 PHE 1601 HB2 -0.00 0.03 0.08 -0.04 3.15 3.21 2b7lD1 PHE 1601 HB3 0.01 0.02 0.05 -0.04 3.06 3.10 2b7lD1 PHE 1601 HD2 0.01 -0.01 -0.15 -0.04 7.28 7.10 2b7lD1 PHE 1601 HE2 0.14 0.06 0.07 -0.04 7.38 7.62 2b7lD1 PHE 1601 HZ 0.18 -0.01 0.03 -0.04 7.32 7.48 2b7lD1 LEU 1602 H -0.59 0.47 -0.49 -0.55 8.37 7.22 2b7lD1 LEU 1602 HA -0.22 0.11 0.61 -0.75 4.35 4.09 2b7lD1 LEU 1602 HB2 -0.69 0.16 0.01 -0.04 1.64 1.08 2b7lD1 LEU 1602 HB3 -0.42 0.02 -0.06 -0.04 1.64 1.15 2b7lD1 LEU 1602 HG -1.33 -0.05 -0.08 -0.04 1.64 0.13 2b7lD1 LEU 1602 HD13 -1.21 -0.01 -0.10 -0.04 0.93 -0.42 2b7lD1 LEU 1602 HD23 -0.20 -0.02 -0.13 -0.04 0.89 0.51 2b7lD1 LYS 1603 H -0.12 0.52 -0.16 -0.55 8.42 8.11 2b7lD1 LYS 1603 HA -0.05 0.17 0.45 -0.75 4.32 4.13 2b7lD1 LYS 1603 HB2 0.00 0.06 0.15 -0.04 1.87 2.04 2b7lD1 LYS 1603 HB3 0.00 -0.02 0.06 -0.04 1.79 1.80 2b7lD1 LYS 1603 HG2 -0.00 -0.06 0.18 -0.04 1.46 1.54 2b7lD1 LYS 1603 HG3 -0.01 -0.01 0.30 -0.04 1.46 1.71 2b7lD1 LYS 1603 HD2 0.04 0.00 0.08 -0.04 1.69 1.78 2b7lD1 LYS 1603 HD3 0.03 0.02 0.08 -0.04 1.68 1.77 2b7lD1 LYS 1603 HE2 0.12 -0.13 0.09 -0.04 2.99 3.03 2b7lD1 LYS 1603 HE3 0.08 -0.00 0.06 -0.04 2.99 3.09 2b7lD1 ASP 1604 H -0.02 0.12 -0.48 -0.55 8.40 7.48 2b7lD1 ASP 1604 HA 0.00 0.12 0.53 -0.75 4.63 4.52 2b7lD1 ASP 1604 HB2 0.01 -0.01 0.09 -0.04 2.71 2.76 2b7lD1 ASP 1604 HB3 0.02 -0.05 0.04 -0.04 2.70 2.66 2b7lD1 LYS 1605 H -0.04 0.60 -0.19 -0.55 8.42 8.24 2b7lD1 LYS 1605 HA -0.00 0.17 0.95 -0.75 4.32 4.68 2b7lD1 LYS 1605 HB2 -0.04 -0.01 0.09 -0.04 1.87 1.86 2b7lD1 LYS 1605 HB3 -0.01 0.00 0.02 -0.04 1.79 1.77 2b7lD1 LYS 1605 HG2 0.01 0.06 -0.06 -0.04 1.46 1.43 2b7lD1 LYS 1605 HG3 0.01 -0.08 -0.21 -0.04 1.46 1.14 2b7lD1 LYS 1605 HD2 0.02 -0.09 -0.00 -0.04 1.69 1.57 2b7lD1 LYS 1605 HD3 0.02 0.04 -0.01 -0.04 1.68 1.69 2b7lD1 LYS 1605 HE2 0.02 0.03 -0.04 -0.04 2.99 2.96 2b7lD1 LYS 1605 HE3 0.04 0.01 -0.05 -0.04 2.99 2.95 2b7lD1 CYS 1606 H -0.04 0.43 0.09 -0.55 8.50 8.43 2b7lD1 CYS 1606 HA 0.01 0.14 0.48 -0.75 4.58 4.45 2b7lD1 CYS 1606 HB2 0.03 0.19 -0.15 -0.04 2.97 3.01 2b7lD1 CYS 1606 HB3 0.02 0.13 -0.34 -0.04 2.97 2.74 2b7lD1 GLU 1607 H 0.02 0.68 0.31 -0.55 8.60 9.07 2b7lD1 GLU 1607 HA 0.01 0.06 0.62 -0.75 4.29 4.23 2b7lD1 GLU 1607 HB2 0.02 0.05 0.29 -0.04 2.09 2.41 2b7lD1 GLU 1607 HB3 0.02 -0.03 -0.01 -0.04 1.99 1.93 2b7lD1 GLU 1607 HG2 0.01 -0.01 0.05 -0.04 2.34 2.35 2b7lD1 GLU 1607 HG3 0.02 0.07 0.08 -0.04 2.34 2.47 2b7lD1 VAL 1608 H -0.01 0.18 0.24 -0.55 8.24 8.11 2b7lD1 VAL 1608 HA 0.06 0.21 0.90 -0.75 4.13 4.55 2b7lD1 VAL 1608 HB -0.04 -0.02 0.14 -0.04 2.12 2.15 2b7lD1 VAL 1608 HG13 -0.23 -0.04 -0.29 -0.04 0.97 0.38 2b7lD1 VAL 1608 HG23 -0.22 0.04 -0.22 -0.04 0.95 0.51 2b7lD1 ILE 1609 H -0.04 0.87 0.36 -0.55 8.25 8.89 2b7lD1 ILE 1609 HA -0.02 0.12 0.94 -0.75 4.18 4.47 2b7lD1 ILE 1609 HB -0.01 0.04 -0.00 -0.04 1.89 1.87 2b7lD1 ILE 1609 HG12 0.03 0.07 -0.10 -0.04 1.49 1.44 2b7lD1 ILE 1609 HG13 0.01 -0.06 -0.66 -0.04 1.21 0.47 2b7lD1 ILE 1609 HG23 0.04 -0.02 -0.26 -0.04 0.93 0.65 2b7lD1 ILE 1609 HD13 0.02 0.01 -0.10 -0.04 0.88 0.77 2b7lD1 TYR 1610 H 0.18 0.21 0.10 -0.55 8.29 8.23 2b7lD1 TYR 1610 HA 0.15 0.25 0.88 -0.75 4.56 5.08 2b7lD1 TYR 1610 HB2 0.10 -0.01 0.16 -0.04 3.06 3.27 2b7lD1 TYR 1610 HB3 0.13 0.09 -0.02 -0.04 2.98 3.14 2b7lD1 TYR 1610 HD2 0.18 0.14 -0.14 -0.04 7.15 7.29 2b7lD1 TYR 1610 HE2 0.25 0.09 -0.18 -0.04 6.85 6.96 2b7lD1 LEU 1611 H 0.18 0.53 0.21 -0.55 8.37 8.74 2b7lD1 LEU 1611 HA 0.12 0.06 0.40 -0.75 4.35 4.17 2b7lD1 LEU 1611 HB2 0.14 -0.11 0.05 -0.04 1.64 1.68 2b7lD1 LEU 1611 HB3 0.09 -0.06 -0.00 -0.04 1.64 1.63 2b7lD1 LEU 1611 HG 0.07 0.07 -0.05 -0.04 1.64 1.70 2b7lD1 LEU 1611 HD13 0.05 -0.01 -0.07 -0.04 0.93 0.86 2b7lD1 LEU 1611 HD23 0.04 0.01 -0.14 -0.04 0.89 0.76 2b7lD1 LYS 1612 H 0.09 0.08 0.09 -0.55 8.42 8.13 2b7lD1 LYS 1612 HA 0.13 0.16 0.51 -0.75 4.32 4.37 2b7lD1 LYS 1612 HB2 0.04 -0.03 0.20 -0.04 1.87 2.04 2b7lD1 LYS 1612 HB3 0.01 -0.02 0.20 -0.04 1.79 1.94 2b7lD1 LYS 1612 HG2 0.07 0.05 0.05 -0.04 1.46 1.60 2b7lD1 LYS 1612 HG3 0.08 0.01 0.08 -0.04 1.46 1.59 2b7lD1 LYS 1612 HD2 0.04 -0.01 0.05 -0.04 1.69 1.73 2b7lD1 LYS 1612 HD3 0.03 -0.00 0.05 -0.04 1.68 1.72 2b7lD1 LYS 1612 HE2 0.05 0.01 0.02 -0.04 2.99 3.03 2b7lD1 LYS 1612 HE3 0.05 0.02 0.02 -0.04 2.99 3.05 2b7lD1 ARG 1613 H -0.01 0.15 0.05 -0.55 8.46 8.10 2b7lD1 ARG 1613 HA 0.02 0.21 0.63 -0.75 4.34 4.45 2b7lD1 ARG 1613 HB2 -0.08 0.02 0.03 -0.04 1.90 1.83 2b7lD1 ARG 1613 HB3 -0.05 0.02 0.06 -0.04 1.80 1.79 2b7lD1 ARG 1613 HG2 -0.13 0.15 -0.11 -0.04 1.67 1.54 2b7lD1 ARG 1613 HG3 -0.40 -0.03 -0.33 -0.04 1.67 0.87 2b7lD1 ARG 1613 HD2 -0.09 -0.02 -0.00 -0.04 3.22 3.07 2b7lD1 ARG 1613 HD3 -0.32 0.00 -0.05 -0.04 3.22 2.82