============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. HIS 3 0.900 19.909 -6.146 16.925 -99.200 -91.000 TYR 34 0.840 1.428 7.144 0.644 -99.200 -91.000 TYR 36 0.840 -0.323 5.402 -3.227 -99.200 -91.000 PHE 49 1.000 19.594 -0.213 5.480 -99.200 -91.000 TYR 52 0.840 11.271 -5.057 -1.467 -99.200 -91.000 TYR 60 0.840 -8.337 2.767 -5.125 -99.200 -91.000 PHE 75 1.000 6.286 2.256 -0.952 -99.200 -91.000 TYR 92 0.840 1.721 -7.150 -2.563 -99.200 -91.000 TYR 104 0.840 24.381 13.115 1.297 -99.200 -91.000 PHE 108 1.000 13.209 16.006 -5.739 -99.200 -91.000 TYR 110 0.840 9.135 13.700 -2.649 -99.200 -91.000 TYR 112 0.840 6.729 6.718 -0.066 -99.200 -91.000 TRP 119 1.040 -4.162 -1.126 5.425 -99.200 -91.000 TRP6 119 1.020 -5.081 -1.704 7.519 -99.200 -91.000 TYR 122 0.840 -1.943 -11.663 -2.036 -99.200 -91.000 TRP 123 1.040 -6.573 -5.721 -5.748 -99.200 -91.000 TRP6 123 1.020 -7.469 -3.708 -4.903 -99.200 -91.000 PHE 135 1.000 -9.482 -9.625 0.373 -99.200 -91.000 PHE 142 1.000 -10.905 1.760 1.114 -99.200 -91.000 PHE 147 1.000 -13.813 8.952 -7.724 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xweA3 GLY 1508 HA2 -0.05 -0.06 0.13 -0.51 4.01 3.53 1xweA3 GLY 1508 HA3 -0.05 -0.03 0.20 -0.51 4.01 3.62 1xweA3 SER 1509 H -0.13 0.13 0.08 -0.55 8.46 7.99 1xweA3 SER 1509 HA -0.21 -0.03 0.33 -0.75 4.49 3.83 1xweA3 SER 1509 HB2 -0.05 0.23 -0.13 -0.04 3.95 3.96 1xweA3 SER 1509 HB3 -0.04 -0.11 0.17 -0.04 3.93 3.91 1xweA3 HIS 1510 H -0.00 0.13 0.16 -0.55 8.41 8.15 1xweA3 HIS 1510 HA -0.01 0.21 0.95 -0.75 4.63 5.03 1xweA3 HIS 1510 HB2 -0.01 -0.05 0.10 -0.04 3.26 3.26 1xweA3 HIS 1510 HB3 -0.01 0.01 -0.03 -0.04 3.20 3.12 1xweA3 HIS 1510 HD2 -0.00 0.03 -0.03 -0.04 6.97 6.92 1xweA3 HIS 1510 HE1 -0.01 -0.00 -0.04 -0.04 7.75 7.65 1xweA3 MET 1511 H 0.06 0.21 0.12 -0.55 8.47 8.32 1xweA3 MET 1511 HA 0.03 0.20 0.99 -0.75 4.52 4.99 1xweA3 MET 1511 HB2 0.02 -0.02 0.13 -0.04 2.15 2.24 1xweA3 MET 1511 HB3 0.01 -0.00 0.01 -0.04 2.03 2.01 1xweA3 MET 1511 HG2 -0.00 0.05 -0.22 -0.04 2.63 2.41 1xweA3 MET 1511 HG3 -0.00 -0.00 -0.04 -0.04 2.56 2.48 1xweA3 MET 1511 HE3 0.00 -0.01 0.01 -0.04 2.10 2.06 1xweA3 ALA 1512 H 0.02 0.38 0.17 -0.55 8.40 8.43 1xweA3 ALA 1512 HA 0.02 0.12 0.64 -0.75 4.34 4.36 1xweA3 ALA 1512 HB3 0.02 0.00 -0.13 -0.04 1.41 1.26 1xweA3 ASP 1513 H 0.01 0.13 0.12 -0.55 8.40 8.11 1xweA3 ASP 1513 HA -0.00 0.11 0.52 -0.75 4.63 4.51 1xweA3 ASP 1513 HB2 0.00 -0.13 0.16 -0.04 2.71 2.70 1xweA3 ASP 1513 HB3 -0.01 0.02 -0.00 -0.04 2.70 2.67 1xweA3 CYS 1514 H 0.01 0.04 0.00 -0.55 8.50 8.00 1xweA3 CYS 1514 HA 0.03 -0.08 0.37 -0.75 4.58 4.14 1xweA3 CYS 1514 HB2 0.02 -0.04 -0.19 -0.04 2.97 2.73 1xweA3 CYS 1514 HB3 0.02 0.16 0.05 -0.04 2.97 3.16 1xweA3 GLY 1515 H 0.02 -0.11 -0.32 -0.55 8.43 7.47 1xweA3 GLY 1515 HA2 0.00 0.22 -0.06 -0.51 4.01 3.66 1xweA3 GLY 1515 HA3 -0.02 0.17 0.51 -0.51 4.01 4.16 1xweA3 GLN 1516 H -0.03 0.23 -0.75 -0.55 8.47 7.38 1xweA3 GLN 1516 HA -0.05 -0.04 0.25 -0.75 4.36 3.76 1xweA3 GLN 1516 HB2 -0.02 -0.22 -0.13 -0.04 2.15 1.74 1xweA3 GLN 1516 HB3 -0.04 0.29 0.04 -0.04 2.02 2.27 1xweA3 GLN 1516 HG2 -0.03 -0.05 -0.03 -0.04 2.40 2.25 1xweA3 GLN 1516 HG3 -0.09 0.09 -0.20 -0.04 2.39 2.15 1xweA3 GLN 1516 HE21 -0.05 -0.04 -0.01 -0.04 6.97 6.83 1xweA3 GLN 1516 HE22 -0.08 0.02 -0.10 -0.04 7.69 7.49 1xweA3 MET 1517 H -0.09 0.12 0.07 -0.55 8.47 8.02 1xweA3 MET 1517 HA -0.20 0.20 0.91 -0.75 4.52 4.68 1xweA3 MET 1517 HB2 -0.08 0.13 0.17 -0.04 2.15 2.33 1xweA3 MET 1517 HB3 -0.09 0.03 0.10 -0.04 2.03 2.03 1xweA3 MET 1517 HG2 -0.14 -0.00 -0.08 -0.04 2.63 2.36 1xweA3 MET 1517 HG3 -0.11 -0.07 -0.16 -0.04 2.56 2.18 1xweA3 MET 1517 HE3 -0.26 -0.01 -0.27 -0.04 2.10 1.52 1xweA3 GLN 1518 H -0.27 0.34 0.28 -0.55 8.47 8.27 1xweA3 GLN 1518 HA -0.19 0.09 0.63 -0.75 4.36 4.14 1xweA3 GLN 1518 HB2 -0.20 -0.21 0.21 -0.04 2.15 1.91 1xweA3 GLN 1518 HB3 -0.55 0.03 0.12 -0.04 2.02 1.58 1xweA3 GLN 1518 HG2 -0.33 0.37 0.33 -0.04 2.40 2.73 1xweA3 GLN 1518 HG3 -0.12 0.16 0.01 -0.04 2.39 2.41 1xweA3 GLN 1518 HE21 -1.16 0.13 -0.18 -0.04 6.97 5.72 1xweA3 GLN 1518 HE22 0.08 -0.04 -0.10 -0.04 7.69 7.59 1xweA3 GLU 1519 H -0.09 0.03 0.15 -0.55 8.60 8.14 1xweA3 GLU 1519 HA -0.08 0.16 0.44 -0.75 4.29 4.06 1xweA3 GLU 1519 HB2 -0.05 -0.04 0.10 -0.04 2.09 2.06 1xweA3 GLU 1519 HB3 -0.07 -0.08 0.20 -0.04 1.99 2.00 1xweA3 GLU 1519 HG2 -0.06 0.07 0.06 -0.04 2.34 2.37 1xweA3 GLU 1519 HG3 -0.05 -0.01 0.09 -0.04 2.34 2.33 1xweA3 GLU 1520 H -0.13 0.20 0.17 -0.55 8.60 8.30 1xweA3 GLU 1520 HA -0.27 0.16 0.95 -0.75 4.29 4.39 1xweA3 GLU 1520 HB2 -0.26 0.00 0.10 -0.04 2.09 1.89 1xweA3 GLU 1520 HB3 -0.51 0.00 0.02 -0.04 1.99 1.46 1xweA3 GLU 1520 HG2 -0.19 0.05 -0.07 -0.04 2.34 2.09 1xweA3 GLU 1520 HG3 -0.14 -0.00 -0.34 -0.04 2.34 1.81 1xweA3 LEU 1521 H -0.78 0.25 0.13 -0.55 8.37 7.43 1xweA3 LEU 1521 HA -1.19 0.06 0.31 -0.75 4.35 2.77 1xweA3 LEU 1521 HB2 -0.27 0.19 -0.22 -0.04 1.64 1.30 1xweA3 LEU 1521 HB3 -0.20 -0.01 0.25 -0.04 1.64 1.65 1xweA3 LEU 1521 HG -0.43 -0.03 -0.04 -0.04 1.64 1.10 1xweA3 LEU 1521 HD13 -0.16 0.01 0.01 -0.04 0.93 0.74 1xweA3 LEU 1521 HD23 -0.31 -0.00 0.11 -0.04 0.89 0.65 1xweA3 ASP 1522 H -0.16 0.01 -0.67 -0.55 8.40 7.04 1xweA3 ASP 1522 HA 0.01 0.15 0.67 -0.75 4.63 4.70 1xweA3 ASP 1522 HB2 0.01 -0.02 0.05 -0.04 2.71 2.70 1xweA3 ASP 1522 HB3 0.02 -0.07 0.03 -0.04 2.70 2.64 1xweA3 LEU 1523 H 0.08 0.29 0.18 -0.55 8.37 8.37 1xweA3 LEU 1523 HA 0.09 0.16 0.42 -0.75 4.35 4.27 1xweA3 LEU 1523 HB2 0.03 0.00 0.02 -0.04 1.64 1.66 1xweA3 LEU 1523 HB3 0.02 0.03 0.12 -0.04 1.64 1.76 1xweA3 LEU 1523 HG 0.09 0.10 0.08 -0.04 1.64 1.87 1xweA3 LEU 1523 HD13 0.03 -0.00 -0.03 -0.04 0.93 0.88 1xweA3 LEU 1523 HD23 0.21 -0.01 -0.18 -0.04 0.89 0.87 1xweA3 THR 1524 H 0.05 -0.04 -0.78 -0.55 8.28 6.96 1xweA3 THR 1524 HA 0.02 0.07 0.32 -0.75 4.39 4.04 1xweA3 THR 1524 HB 0.02 -0.01 0.04 -0.04 4.32 4.32 1xweA3 THR 1524 HG23 0.03 -0.00 -0.11 -0.04 1.22 1.09 1xweA3 ILE 1525 H 0.05 0.19 -0.44 -0.55 8.25 7.51 1xweA3 ILE 1525 HA 0.04 0.05 0.68 -0.75 4.18 4.19 1xweA3 ILE 1525 HB 0.05 0.05 0.04 -0.04 1.89 1.99 1xweA3 ILE 1525 HG12 0.11 0.02 -0.08 -0.04 1.49 1.51 1xweA3 ILE 1525 HG13 0.08 -0.08 -0.06 -0.04 1.21 1.10 1xweA3 ILE 1525 HG23 0.08 0.04 -0.13 -0.04 0.93 0.88 1xweA3 ILE 1525 HD13 0.16 0.00 -0.02 -0.04 0.88 0.98 1xweA3 SER 1526 H 0.00 0.07 0.18 -0.55 8.46 8.17 1xweA3 SER 1526 HA -0.03 0.28 0.70 -0.75 4.49 4.68 1xweA3 SER 1526 HB2 -0.00 0.19 0.10 -0.04 3.95 4.19 1xweA3 SER 1526 HB3 -0.00 -0.17 0.16 -0.04 3.93 3.87 1xweA3 ALA 1527 H -0.02 0.21 0.19 -0.55 8.40 8.23 1xweA3 ALA 1527 HA -0.02 0.19 0.47 -0.75 4.34 4.22 1xweA3 ALA 1527 HB3 0.06 0.04 0.08 -0.04 1.41 1.55 1xweA3 GLU 1528 H 0.01 -0.01 -0.21 -0.55 8.60 7.85 1xweA3 GLU 1528 HA 0.06 0.25 0.68 -0.75 4.29 4.52 1xweA3 GLU 1528 HB2 0.01 -0.04 0.06 -0.04 2.09 2.07 1xweA3 GLU 1528 HB3 0.01 0.09 -0.01 -0.04 1.99 2.04 1xweA3 GLU 1528 HG2 0.03 0.10 -0.05 -0.04 2.34 2.38 1xweA3 GLU 1528 HG3 0.02 -0.11 -0.02 -0.04 2.34 2.19 1xweA3 THR 1529 H -0.01 -0.01 -0.12 -0.55 8.28 7.59 1xweA3 THR 1529 HA -0.02 0.12 0.38 -0.75 4.39 4.11 1xweA3 THR 1529 HB -0.00 -0.01 0.12 -0.04 4.32 4.39 1xweA3 THR 1529 HG23 0.03 0.03 -0.03 -0.04 1.22 1.20 1xweA3 ARG 1530 H -0.09 0.28 -0.40 -0.55 8.46 7.71 1xweA3 ARG 1530 HA -0.41 0.10 0.42 -0.75 4.34 3.70 1xweA3 ARG 1530 HB2 -0.19 0.03 -0.01 -0.04 1.90 1.69 1xweA3 ARG 1530 HB3 -0.46 0.07 -0.04 -0.04 1.80 1.34 1xweA3 ARG 1530 HG2 -0.78 0.00 -0.22 -0.04 1.67 0.64 1xweA3 ARG 1530 HG3 -0.44 -0.01 -0.04 -0.04 1.67 1.14 1xweA3 ARG 1530 HD2 -1.29 0.02 -0.11 -0.04 3.22 1.81 1xweA3 ARG 1530 HD3 -0.41 -0.00 -0.13 -0.04 3.22 2.64 1xweA3 LYS 1531 H 0.01 0.15 -0.46 -0.55 8.42 7.57 1xweA3 LYS 1531 HA 0.27 0.07 0.41 -0.75 4.32 4.32 1xweA3 LYS 1531 HB2 0.34 0.10 0.14 -0.04 1.87 2.41 1xweA3 LYS 1531 HB3 0.09 0.10 0.15 -0.04 1.79 2.08 1xweA3 LYS 1531 HG2 0.02 0.05 0.02 -0.04 1.46 1.50 1xweA3 LYS 1531 HG3 0.02 -0.03 -0.16 -0.04 1.46 1.26 1xweA3 LYS 1531 HD2 0.08 -0.08 0.10 -0.04 1.69 1.75 1xweA3 LYS 1531 HD3 -0.10 0.07 -0.01 -0.04 1.68 1.60 1xweA3 LYS 1531 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1xweA3 LYS 1531 HE3 -0.05 0.11 0.07 -0.04 2.99 3.08 1xweA3 GLN 1532 H -0.07 0.32 -0.47 -0.55 8.47 7.70 1xweA3 GLN 1532 HA -0.04 0.04 0.31 -0.75 4.36 3.91 1xweA3 GLN 1532 HB2 -0.08 0.22 0.05 -0.04 2.15 2.29 1xweA3 GLN 1532 HB3 -0.05 -0.04 0.05 -0.04 2.02 1.95 1xweA3 GLN 1532 HG2 -0.03 0.26 0.09 -0.04 2.40 2.67 1xweA3 GLN 1532 HG3 -0.02 -0.07 0.02 -0.04 2.39 2.27 1xweA3 GLN 1532 HE21 -0.00 -0.03 -0.12 -0.04 6.97 6.77 1xweA3 GLN 1532 HE22 -0.01 -0.01 -0.05 -0.04 7.69 7.58 1xweA3 THR 1533 H -0.24 0.29 -0.77 -0.55 8.28 7.01 1xweA3 THR 1533 HA -0.16 0.09 0.68 -0.75 4.39 4.25 1xweA3 THR 1533 HB -0.75 0.19 0.07 -0.04 4.32 3.79 1xweA3 THR 1533 HG23 -0.27 -0.01 -0.04 -0.04 1.22 0.85 1xweA3 ALA 1534 H -0.13 0.20 -0.11 -0.55 8.40 7.82 1xweA3 ALA 1534 HA -0.06 0.09 0.34 -0.75 4.34 3.96 1xweA3 ALA 1534 HB3 0.07 0.00 0.09 -0.04 1.41 1.53 1xweA3 CYS 1535 H -0.06 0.06 -0.98 -0.55 8.50 6.97 1xweA3 CYS 1535 HA -0.02 0.21 0.81 -0.75 4.58 4.83 1xweA3 CYS 1535 HB2 -0.02 -0.05 -0.11 -0.04 2.97 2.75 1xweA3 CYS 1535 HB3 -0.03 0.05 -0.05 -0.04 2.97 2.91 1xweA3 LYS 1536 H -0.06 0.31 -0.19 -0.55 8.42 7.93 1xweA3 LYS 1536 HA -0.03 0.15 0.70 -0.75 4.32 4.39 1xweA3 LYS 1536 HB2 -0.05 0.12 0.17 -0.04 1.87 2.07 1xweA3 LYS 1536 HB3 -0.02 -0.16 0.12 -0.04 1.79 1.69 1xweA3 LYS 1536 HG2 -0.03 -0.01 0.06 -0.04 1.46 1.45 1xweA3 LYS 1536 HG3 -0.06 0.20 0.29 -0.04 1.46 1.84 1xweA3 LYS 1536 HD2 -0.01 -0.07 0.05 -0.04 1.69 1.61 1xweA3 LYS 1536 HD3 -0.03 -0.00 -0.00 -0.04 1.68 1.61 1xweA3 LYS 1536 HE2 -0.09 -0.05 0.10 -0.04 2.99 2.91 1xweA3 LYS 1536 HE3 -0.02 -0.02 0.05 -0.04 2.99 2.95 1xweA3 PRO 1537 HA -0.02 0.16 0.35 -0.51 4.44 4.43 1xweA3 PRO 1537 HB2 -0.01 -0.02 -0.01 -0.04 2.28 2.21 1xweA3 PRO 1537 HB3 -0.01 0.04 0.09 -0.04 2.02 2.10 1xweA3 PRO 1537 HG2 -0.01 0.01 0.10 -0.04 2.03 2.09 1xweA3 PRO 1537 HG3 -0.01 0.10 0.11 -0.04 2.03 2.18 1xweA3 PRO 1537 HD2 -0.01 0.03 0.23 -0.04 3.68 3.88 1xweA3 PRO 1537 HD3 -0.02 0.24 0.30 -0.04 3.65 4.13 1xweA3 GLU 1538 H -0.02 0.11 -0.25 -0.55 8.60 7.90 1xweA3 GLU 1538 HA -0.01 0.06 0.44 -0.75 4.29 4.02 1xweA3 GLU 1538 HB2 0.00 0.09 -0.04 -0.04 2.09 2.10 1xweA3 GLU 1538 HB3 0.01 -0.04 0.13 -0.04 1.99 2.04 1xweA3 GLU 1538 HG2 -0.00 -0.02 0.06 -0.04 2.34 2.34 1xweA3 GLU 1538 HG3 0.01 0.02 0.03 -0.04 2.34 2.36 1xweA3 ILE 1539 H -0.04 0.37 -0.74 -0.55 8.25 7.28 1xweA3 ILE 1539 HA -0.13 -0.15 0.62 -0.75 4.18 3.77 1xweA3 ILE 1539 HB -0.07 0.16 0.06 -0.04 1.89 1.99 1xweA3 ILE 1539 HG12 -0.04 -0.25 -0.18 -0.04 1.49 0.98 1xweA3 ILE 1539 HG13 -0.08 0.14 -0.01 -0.04 1.21 1.21 1xweA3 ILE 1539 HG23 -0.11 -0.03 -0.40 -0.04 0.93 0.36 1xweA3 ILE 1539 HD13 0.00 0.05 -0.16 -0.04 0.88 0.74 1xweA3 ALA 1540 H -0.28 0.18 -0.70 -0.55 8.40 7.06 1xweA3 ALA 1540 HA -0.05 0.21 0.69 -0.75 4.34 4.44 1xweA3 ALA 1540 HB3 -0.09 -0.07 0.13 -0.04 1.41 1.35 1xweA3 TYR 1541 H -0.65 0.48 0.24 -0.55 8.29 7.81 1xweA3 TYR 1541 HA 0.02 0.49 0.81 -0.75 4.56 5.13 1xweA3 TYR 1541 HB2 -0.09 -0.02 -0.03 -0.04 3.06 2.88 1xweA3 TYR 1541 HB3 0.13 -0.22 -0.05 -0.04 2.98 2.80 1xweA3 TYR 1541 HD2 -0.17 -0.09 -0.26 -0.04 7.15 6.59 1xweA3 TYR 1541 HE2 0.09 -0.10 -0.15 -0.04 6.85 6.65 1xweA3 ALA 1542 H 0.12 0.46 0.11 -0.55 8.40 8.56 1xweA3 ALA 1542 HA -0.02 0.27 0.84 -0.75 4.34 4.68 1xweA3 ALA 1542 HB3 0.10 0.03 -0.05 -0.04 1.41 1.44 1xweA3 TYR 1543 H -0.30 0.61 0.28 -0.55 8.29 8.33 1xweA3 TYR 1543 HA 0.46 0.06 0.88 -0.75 4.56 5.20 1xweA3 TYR 1543 HB2 0.15 0.37 0.30 -0.04 3.06 3.84 1xweA3 TYR 1543 HB3 0.18 -0.22 0.11 -0.04 2.98 3.01 1xweA3 TYR 1543 HD2 0.06 -0.01 -0.29 -0.04 7.15 6.86 1xweA3 TYR 1543 HE2 -0.22 -0.03 -0.13 -0.04 6.85 6.43 1xweA3 LYS 1544 H 0.43 0.60 0.29 -0.55 8.42 9.18 1xweA3 LYS 1544 HA 0.09 0.20 1.09 -0.75 4.32 4.95 1xweA3 LYS 1544 HB2 -0.25 0.02 -0.04 -0.04 1.87 1.55 1xweA3 LYS 1544 HB3 0.15 -0.03 0.12 -0.04 1.79 1.99 1xweA3 LYS 1544 HG2 -0.30 -0.03 -0.28 -0.04 1.46 0.80 1xweA3 LYS 1544 HG3 -0.66 0.04 -0.04 -0.04 1.46 0.75 1xweA3 LYS 1544 HD2 -0.99 0.02 -0.08 -0.04 1.69 0.60 1xweA3 LYS 1544 HD3 -1.67 0.01 -0.09 -0.04 1.68 -0.11 1xweA3 LYS 1544 HE2 -0.01 -0.02 -0.08 -0.04 2.99 2.84 1xweA3 LYS 1544 HE3 -0.21 -0.06 -0.11 -0.04 2.99 2.58 1xweA3 VAL 1545 H 0.06 0.62 0.38 -0.55 8.24 8.75 1xweA3 VAL 1545 HA -0.03 -0.14 1.16 -0.75 4.13 4.36 1xweA3 VAL 1545 HB 0.03 -0.07 -0.19 -0.04 2.12 1.85 1xweA3 VAL 1545 HG13 0.09 -0.01 -0.25 -0.04 0.97 0.76 1xweA3 VAL 1545 HG23 0.05 0.04 -0.15 -0.04 0.95 0.85 1xweA3 SER 1546 H 0.00 0.33 0.11 -0.55 8.46 8.35 1xweA3 SER 1546 HA -0.01 0.30 0.93 -0.75 4.49 4.96 1xweA3 SER 1546 HB2 -0.04 0.02 -0.02 -0.04 3.95 3.87 1xweA3 SER 1546 HB3 -0.09 0.03 -0.14 -0.04 3.93 3.70 1xweA3 ILE 1547 H 0.11 0.50 0.28 -0.55 8.25 8.58 1xweA3 ILE 1547 HA 0.08 0.01 0.59 -0.75 4.18 4.10 1xweA3 ILE 1547 HB 0.11 0.05 0.30 -0.04 1.89 2.31 1xweA3 ILE 1547 HG12 0.23 0.03 0.09 -0.04 1.49 1.80 1xweA3 ILE 1547 HG13 0.05 -0.03 -0.03 -0.04 1.21 1.16 1xweA3 ILE 1547 HG23 0.10 -0.01 -0.24 -0.04 0.93 0.75 1xweA3 ILE 1547 HD13 -0.04 -0.01 -0.11 -0.04 0.88 0.67 1xweA3 THR 1548 H 0.07 0.33 0.63 -0.55 8.28 8.77 1xweA3 THR 1548 HA 0.03 0.16 1.03 -0.75 4.39 4.86 1xweA3 THR 1548 HB 0.02 0.04 0.09 -0.04 4.32 4.43 1xweA3 THR 1548 HG23 0.04 -0.02 -0.01 -0.04 1.22 1.19 1xweA3 SER 1549 H 0.08 0.42 0.41 -0.55 8.46 8.83 1xweA3 SER 1549 HA 0.05 0.17 0.76 -0.75 4.49 4.71 1xweA3 SER 1549 HB2 0.04 0.08 -0.14 -0.04 3.95 3.89 1xweA3 SER 1549 HB3 0.06 -0.06 0.00 -0.04 3.93 3.89 1xweA3 ILE 1550 H 0.04 0.28 0.17 -0.55 8.25 8.19 1xweA3 ILE 1550 HA 0.07 0.11 0.81 -0.75 4.18 4.41 1xweA3 ILE 1550 HB 0.07 -0.02 -0.01 -0.04 1.89 1.89 1xweA3 ILE 1550 HG12 0.37 0.06 -0.06 -0.04 1.49 1.82 1xweA3 ILE 1550 HG13 0.14 -0.13 -0.73 -0.04 1.21 0.45 1xweA3 ILE 1550 HG23 0.03 0.03 -0.15 -0.04 0.93 0.80 1xweA3 ILE 1550 HD13 0.16 0.01 -0.25 -0.04 0.88 0.76 1xweA3 THR 1551 H -0.23 0.66 0.19 -0.55 8.28 8.35 1xweA3 THR 1551 HA -0.05 0.13 0.83 -0.75 4.39 4.54 1xweA3 THR 1551 HB -0.07 -0.08 -0.01 -0.04 4.32 4.12 1xweA3 THR 1551 HG23 -0.03 0.00 -0.16 -0.04 1.22 0.99 1xweA3 VAL 1552 H -0.05 0.19 0.14 -0.55 8.24 7.97 1xweA3 VAL 1552 HA -0.09 0.11 1.03 -0.75 4.13 4.42 1xweA3 VAL 1552 HB -0.02 -0.04 0.14 -0.04 2.12 2.16 1xweA3 VAL 1552 HG13 -0.01 0.05 -0.08 -0.04 0.97 0.90 1xweA3 VAL 1552 HG23 -0.03 -0.01 -0.10 -0.04 0.95 0.77 1xweA3 GLU 1553 H -0.01 0.31 0.27 -0.55 8.60 8.62 1xweA3 GLU 1553 HA 0.01 0.17 0.83 -0.75 4.29 4.54 1xweA3 GLU 1553 HB2 0.09 0.29 -0.00 -0.04 2.09 2.42 1xweA3 GLU 1553 HB3 0.06 -0.24 0.17 -0.04 1.99 1.94 1xweA3 GLU 1553 HG2 0.00 -0.07 -0.24 -0.04 2.34 1.99 1xweA3 GLU 1553 HG3 0.04 -0.03 -0.11 -0.04 2.34 2.21 1xweA3 ASN 1554 H 0.05 0.04 0.13 -0.55 8.53 8.19 1xweA3 ASN 1554 HA 0.01 0.13 0.43 -0.75 4.76 4.58 1xweA3 ASN 1554 HB2 0.05 -0.18 0.23 -0.04 2.88 2.94 1xweA3 ASN 1554 HB3 0.01 0.06 0.06 -0.04 2.79 2.88 1xweA3 ASN 1554 HD21 0.03 0.03 0.04 -0.04 7.03 7.09 1xweA3 ASN 1554 HD22 0.04 -0.02 0.07 -0.04 7.74 7.79 1xweA3 VAL 1555 H 0.03 -0.04 0.11 -0.55 8.24 7.79 1xweA3 VAL 1555 HA -0.11 0.22 0.81 -0.75 4.13 4.29 1xweA3 VAL 1555 HB -0.33 -0.05 0.13 -0.04 2.12 1.83 1xweA3 VAL 1555 HG13 -0.49 -0.00 -0.03 -0.04 0.97 0.41 1xweA3 VAL 1555 HG23 -0.07 0.01 -0.01 -0.04 0.95 0.84 1xweA3 PHE 1556 H 0.14 -0.11 0.07 -0.55 8.34 7.88 1xweA3 PHE 1556 HA 0.02 0.25 0.81 -0.75 4.62 4.95 1xweA3 PHE 1556 HB2 0.01 -0.09 0.01 -0.04 3.15 3.03 1xweA3 PHE 1556 HB3 0.02 0.10 0.09 -0.04 3.06 3.24 1xweA3 PHE 1556 HD2 0.02 0.03 -0.06 -0.04 7.28 7.23 1xweA3 PHE 1556 HE2 0.01 0.01 -0.04 -0.04 7.38 7.32 1xweA3 PHE 1556 HZ 0.00 0.02 -0.03 -0.04 7.32 7.27 1xweA3 VAL 1557 H 0.21 0.57 0.27 -0.55 8.24 8.73 1xweA3 VAL 1557 HA -0.04 -0.07 0.97 -0.75 4.13 4.23 1xweA3 VAL 1557 HB 0.10 -0.04 0.05 -0.04 2.12 2.18 1xweA3 VAL 1557 HG13 -0.40 0.01 -0.02 -0.04 0.97 0.52 1xweA3 VAL 1557 HG23 0.04 0.02 -0.33 -0.04 0.95 0.64 1xweA3 LYS 1558 H -0.14 0.25 0.22 -0.55 8.42 8.20 1xweA3 LYS 1558 HA -0.00 0.11 0.74 -0.75 4.32 4.41 1xweA3 LYS 1558 HB2 -0.08 -0.03 0.05 -0.04 1.87 1.77 1xweA3 LYS 1558 HB3 -0.01 0.00 0.00 -0.04 1.79 1.74 1xweA3 LYS 1558 HG2 -0.01 -0.08 -0.10 -0.04 1.46 1.23 1xweA3 LYS 1558 HG3 -0.02 0.00 -0.08 -0.04 1.46 1.33 1xweA3 LYS 1558 HD2 0.00 0.01 -0.07 -0.04 1.69 1.59 1xweA3 LYS 1558 HD3 0.02 0.04 -0.12 -0.04 1.68 1.58 1xweA3 LYS 1558 HE2 -0.01 -0.05 -0.14 -0.04 2.99 2.75 1xweA3 LYS 1558 HE3 -0.02 0.00 -0.09 -0.04 2.99 2.85 1xweA3 TYR 1559 H 0.14 0.37 0.33 -0.55 8.29 8.59 1xweA3 TYR 1559 HA 0.07 0.04 0.83 -0.75 4.56 4.75 1xweA3 TYR 1559 HB2 0.17 0.17 0.06 -0.04 3.06 3.42 1xweA3 TYR 1559 HB3 0.09 -0.08 -0.01 -0.04 2.98 2.95 1xweA3 TYR 1559 HD2 0.07 0.01 -0.10 -0.04 7.15 7.08 1xweA3 TYR 1559 HE2 0.03 0.01 -0.12 -0.04 6.85 6.73 1xweA3 LYS 1560 H 0.21 0.55 0.24 -0.55 8.42 8.87 1xweA3 LYS 1560 HA 0.19 0.24 1.08 -0.75 4.32 5.08 1xweA3 LYS 1560 HB2 0.08 -0.08 0.04 -0.04 1.87 1.88 1xweA3 LYS 1560 HB3 0.08 0.05 -0.01 -0.04 1.79 1.87 1xweA3 LYS 1560 HG2 0.09 0.09 -0.10 -0.04 1.46 1.50 1xweA3 LYS 1560 HG3 0.07 -0.10 -0.48 -0.04 1.46 0.91 1xweA3 LYS 1560 HD2 0.03 -0.02 -0.13 -0.04 1.69 1.53 1xweA3 LYS 1560 HD3 0.03 0.03 -0.11 -0.04 1.68 1.60 1xweA3 LYS 1560 HE2 0.01 0.02 -0.10 -0.04 2.99 2.88 1xweA3 LYS 1560 HE3 0.02 0.01 -0.10 -0.04 2.99 2.88 1xweA3 ALA 1561 H 0.18 0.61 0.31 -0.55 8.40 8.96 1xweA3 ALA 1561 HA 0.08 -0.04 1.06 -0.75 4.34 4.68 1xweA3 ALA 1561 HB3 0.09 -0.02 -0.25 -0.04 1.41 1.19 1xweA3 THR 1562 H 0.03 0.59 0.31 -0.55 8.28 8.65 1xweA3 THR 1562 HA -0.00 0.20 0.74 -0.75 4.39 4.58 1xweA3 THR 1562 HB -0.01 0.03 0.20 -0.04 4.32 4.50 1xweA3 THR 1562 HG23 -0.03 0.02 -0.23 -0.04 1.22 0.94 1xweA3 LEU 1563 H -0.06 0.42 0.10 -0.55 8.37 8.28 1xweA3 LEU 1563 HA -0.12 0.00 0.48 -0.75 4.35 3.96 1xweA3 LEU 1563 HB2 -0.29 0.03 -0.00 -0.04 1.64 1.34 1xweA3 LEU 1563 HB3 -0.16 -0.23 0.19 -0.04 1.64 1.41 1xweA3 LEU 1563 HG -0.18 -0.17 -0.22 -0.04 1.64 1.02 1xweA3 LEU 1563 HD13 -0.39 0.10 -0.17 -0.04 0.93 0.43 1xweA3 LEU 1563 HD23 -0.52 0.09 -0.15 -0.04 0.89 0.27 1xweA3 LEU 1564 H -0.07 0.16 0.58 -0.55 8.37 8.50 1xweA3 LEU 1564 HA -0.07 0.02 0.36 -0.75 4.35 3.91 1xweA3 LEU 1564 HB2 -0.12 0.11 0.02 -0.04 1.64 1.61 1xweA3 LEU 1564 HB3 -0.12 -0.04 -0.02 -0.04 1.64 1.42 1xweA3 LEU 1564 HG -0.10 -0.04 -0.22 -0.04 1.64 1.25 1xweA3 LEU 1564 HD13 -0.25 -0.01 -0.12 -0.04 0.93 0.51 1xweA3 LEU 1564 HD23 -0.08 -0.01 -0.04 -0.04 0.89 0.72 1xweA3 ASP 1565 H -0.01 0.59 0.15 -0.55 8.40 8.58 1xweA3 ASP 1565 HA -0.06 0.03 0.52 -0.75 4.63 4.37 1xweA3 ASP 1565 HB2 -0.09 0.18 -0.10 -0.04 2.71 2.66 1xweA3 ASP 1565 HB3 -0.06 -0.05 -0.11 -0.04 2.70 2.44 1xweA3 ILE 1566 H -0.05 0.21 0.14 -0.55 8.25 8.00 1xweA3 ILE 1566 HA 0.33 0.08 0.94 -0.75 4.18 4.77 1xweA3 ILE 1566 HB 0.06 0.04 -0.01 -0.04 1.89 1.94 1xweA3 ILE 1566 HG12 0.06 0.05 -0.29 -0.04 1.49 1.27 1xweA3 ILE 1566 HG13 -0.02 -0.08 -0.42 -0.04 1.21 0.66 1xweA3 ILE 1566 HG23 0.22 0.03 -0.40 -0.04 0.93 0.74 1xweA3 ILE 1566 HD13 0.05 0.00 -0.43 -0.04 0.88 0.46 1xweA3 TYR 1567 H 0.47 0.26 0.36 -0.55 8.29 8.83 1xweA3 TYR 1567 HA 0.14 0.17 0.90 -0.75 4.56 5.02 1xweA3 TYR 1567 HB2 0.17 0.27 0.06 -0.04 3.06 3.52 1xweA3 TYR 1567 HB3 0.05 0.01 0.06 -0.04 2.98 3.06 1xweA3 TYR 1567 HD2 0.13 -0.03 -0.01 -0.04 7.15 7.19 1xweA3 TYR 1567 HE2 0.09 -0.05 -0.09 -0.04 6.85 6.77 1xweA3 LYS 1568 H 0.28 -0.07 0.09 -0.55 8.42 8.16 1xweA3 LYS 1568 HA 0.11 0.14 0.61 -0.75 4.32 4.42 1xweA3 LYS 1568 HB2 0.10 0.11 -0.08 -0.04 1.87 1.96 1xweA3 LYS 1568 HB3 0.13 -0.22 0.15 -0.04 1.79 1.81 1xweA3 LYS 1568 HG2 0.09 0.21 -0.11 -0.04 1.46 1.61 1xweA3 LYS 1568 HG3 0.05 0.00 0.06 -0.04 1.46 1.53 1xweA3 LYS 1568 HD2 0.03 -0.01 0.01 -0.04 1.69 1.67 1xweA3 LYS 1568 HD3 0.03 -0.17 -0.30 -0.04 1.68 1.21 1xweA3 LYS 1568 HE2 -0.01 0.16 -0.07 -0.04 2.99 3.03 1xweA3 LYS 1568 HE3 0.02 0.32 -0.00 -0.04 2.99 3.28 1xweA3 THR 1569 H 0.10 0.20 0.04 -0.55 8.28 8.07 1xweA3 THR 1569 HA 0.16 -0.06 0.30 -0.75 4.39 4.03 1xweA3 THR 1569 HB 0.07 0.07 0.01 -0.04 4.32 4.44 1xweA3 THR 1569 HG23 0.09 0.02 -0.05 -0.04 1.22 1.24 1xweA3 GLY 1570 H 0.20 0.07 0.16 -0.55 8.43 8.30 1xweA3 GLY 1570 HA2 0.30 0.28 0.69 -0.51 4.01 4.77 1xweA3 GLY 1570 HA3 0.38 -0.01 0.20 -0.51 4.01 4.07 1xweA3 GLU 1571 H 0.17 0.24 0.05 -0.55 8.60 8.52 1xweA3 GLU 1571 HA 0.10 0.14 0.38 -0.75 4.29 4.15 1xweA3 GLU 1571 HB2 0.09 -0.09 0.12 -0.04 2.09 2.16 1xweA3 GLU 1571 HB3 0.06 0.04 0.08 -0.04 1.99 2.13 1xweA3 GLU 1571 HG2 0.06 0.08 0.07 -0.04 2.34 2.52 1xweA3 GLU 1571 HG3 0.03 0.04 0.06 -0.04 2.34 2.43 1xweA3 ALA 1572 H 0.27 0.01 -0.40 -0.55 8.40 7.74 1xweA3 ALA 1572 HA 0.22 0.18 0.60 -0.75 4.34 4.59 1xweA3 ALA 1572 HB3 0.33 -0.02 0.16 -0.04 1.41 1.83 1xweA3 VAL 1573 H 0.15 0.34 -0.82 -0.55 8.24 7.36 1xweA3 VAL 1573 HA 0.09 0.03 0.34 -0.75 4.13 3.83 1xweA3 VAL 1573 HB 0.03 0.13 0.00 -0.04 2.12 2.24 1xweA3 VAL 1573 HG13 0.00 -0.01 -0.08 -0.04 0.97 0.84 1xweA3 VAL 1573 HG23 0.06 -0.00 -0.06 -0.04 0.95 0.91 1xweA3 ALA 1574 H 0.11 0.23 0.13 -0.55 8.40 8.33 1xweA3 ALA 1574 HA 0.06 0.22 0.89 -0.75 4.34 4.76 1xweA3 ALA 1574 HB3 0.19 -0.13 0.04 -0.04 1.41 1.47 1xweA3 GLU 1575 H -0.03 0.24 0.13 -0.55 8.60 8.39 1xweA3 GLU 1575 HA 0.01 0.11 0.73 -0.75 4.29 4.39 1xweA3 GLU 1575 HB2 -0.01 0.06 0.02 -0.04 2.09 2.11 1xweA3 GLU 1575 HB3 0.00 0.05 -0.19 -0.04 1.99 1.80 1xweA3 GLU 1575 HG2 -0.04 -0.01 -0.09 -0.04 2.34 2.16 1xweA3 GLU 1575 HG3 -0.02 0.05 -0.09 -0.04 2.34 2.24 1xweA3 LYS 1576 H -0.01 0.13 0.10 -0.55 8.42 8.07 1xweA3 LYS 1576 HA -0.06 -0.05 0.30 -0.75 4.32 3.76 1xweA3 LYS 1576 HB2 -0.03 -0.04 0.15 -0.04 1.87 1.92 1xweA3 LYS 1576 HB3 -0.03 0.03 0.07 -0.04 1.79 1.83 1xweA3 LYS 1576 HG2 -0.05 0.12 -0.06 -0.04 1.46 1.43 1xweA3 LYS 1576 HG3 -0.05 -0.08 0.16 -0.04 1.46 1.44 1xweA3 LYS 1576 HD2 -0.05 0.07 0.10 -0.04 1.69 1.76 1xweA3 LYS 1576 HD3 -0.05 -0.05 0.09 -0.04 1.68 1.64 1xweA3 LYS 1576 HE2 -0.03 -0.00 0.02 -0.04 2.99 2.94 1xweA3 LYS 1576 HE3 -0.02 -0.03 0.01 -0.04 2.99 2.90 1xweA3 ASP 1577 H -0.07 0.25 0.09 -0.55 8.40 8.13 1xweA3 ASP 1577 HA -0.06 0.23 0.38 -0.75 4.63 4.43 1xweA3 ASP 1577 HB2 -0.04 -0.05 0.17 -0.04 2.71 2.76 1xweA3 ASP 1577 HB3 -0.04 0.00 0.02 -0.04 2.70 2.64 1xweA3 SER 1578 H -0.10 0.03 -0.19 -0.55 8.46 7.66 1xweA3 SER 1578 HA -0.04 0.16 0.52 -0.75 4.49 4.38 1xweA3 SER 1578 HB2 -0.07 0.24 0.09 -0.04 3.95 4.17 1xweA3 SER 1578 HB3 -0.11 -0.11 0.06 -0.04 3.93 3.72 1xweA3 GLU 1579 H -0.03 0.21 0.12 -0.55 8.60 8.35 1xweA3 GLU 1579 HA -0.00 0.14 0.95 -0.75 4.29 4.63 1xweA3 GLU 1579 HB2 -0.01 0.06 -0.08 -0.04 2.09 2.01 1xweA3 GLU 1579 HB3 -0.02 -0.00 0.15 -0.04 1.99 2.08 1xweA3 GLU 1579 HG2 -0.01 -0.01 -0.05 -0.04 2.34 2.23 1xweA3 GLU 1579 HG3 0.01 -0.01 -0.26 -0.04 2.34 2.04 1xweA3 ILE 1580 H 0.05 0.37 0.21 -0.55 8.25 8.34 1xweA3 ILE 1580 HA 0.07 0.24 1.00 -0.75 4.18 4.74 1xweA3 ILE 1580 HB 0.11 0.01 -0.05 -0.04 1.89 1.92 1xweA3 ILE 1580 HG12 0.05 -0.01 0.04 -0.04 1.49 1.53 1xweA3 ILE 1580 HG13 0.32 -0.05 0.02 -0.04 1.21 1.46 1xweA3 ILE 1580 HG23 0.07 0.00 -0.13 -0.04 0.93 0.83 1xweA3 ILE 1580 HD13 0.18 -0.02 -0.14 -0.04 0.88 0.86 1xweA3 THR 1581 H 0.01 0.25 0.17 -0.55 8.28 8.17 1xweA3 THR 1581 HA 0.18 0.24 1.20 -0.75 4.39 5.26 1xweA3 THR 1581 HB 0.01 -0.06 0.14 -0.04 4.32 4.38 1xweA3 THR 1581 HG23 0.08 0.04 -0.08 -0.04 1.22 1.21 1xweA3 PHE 1582 H 0.43 0.45 0.23 -0.55 8.34 8.89 1xweA3 PHE 1582 HA 0.26 0.13 1.05 -0.75 4.62 5.31 1xweA3 PHE 1582 HB2 0.14 -0.04 -0.02 -0.04 3.15 3.19 1xweA3 PHE 1582 HB3 0.14 0.08 -0.04 -0.04 3.06 3.20 1xweA3 PHE 1582 HD2 0.13 -0.01 -0.15 -0.04 7.28 7.21 1xweA3 PHE 1582 HE2 -0.09 0.01 -0.15 -0.04 7.38 7.10 1xweA3 PHE 1582 HZ -0.26 0.01 -0.14 -0.04 7.32 6.89 1xweA3 ILE 1583 H 0.29 0.57 0.25 -0.55 8.25 8.81 1xweA3 ILE 1583 HA 0.29 0.34 0.97 -0.75 4.18 5.03 1xweA3 ILE 1583 HB 0.12 -0.01 0.01 -0.04 1.89 1.98 1xweA3 ILE 1583 HG12 0.09 0.06 -0.09 -0.04 1.49 1.50 1xweA3 ILE 1583 HG13 0.12 0.07 -0.23 -0.04 1.21 1.13 1xweA3 ILE 1583 HG23 0.08 -0.06 -0.25 -0.04 0.93 0.66 1xweA3 ILE 1583 HD13 -0.07 -0.03 -0.14 -0.04 0.88 0.61 1xweA3 LYS 1584 H 0.25 0.43 0.33 -0.55 8.42 8.87 1xweA3 LYS 1584 HA 0.20 0.29 0.80 -0.75 4.32 4.86 1xweA3 LYS 1584 HB2 0.13 -0.15 0.22 -0.04 1.87 2.02 1xweA3 LYS 1584 HB3 0.17 0.05 -0.14 -0.04 1.79 1.82 1xweA3 LYS 1584 HG2 0.40 -0.06 -0.06 -0.04 1.46 1.71 1xweA3 LYS 1584 HG3 0.20 0.22 -0.12 -0.04 1.46 1.71 1xweA3 LYS 1584 HD2 0.08 0.01 0.01 -0.04 1.69 1.74 1xweA3 LYS 1584 HD3 0.05 -0.12 -0.14 -0.04 1.68 1.42 1xweA3 LYS 1584 HE2 0.04 0.31 0.00 -0.04 2.99 3.30 1xweA3 LYS 1584 HE3 0.34 -0.16 -0.08 -0.04 2.99 3.06 1xweA3 LYS 1585 H 0.11 0.12 0.19 -0.55 8.42 8.29 1xweA3 LYS 1585 HA -0.04 0.20 0.86 -0.75 4.32 4.57 1xweA3 LYS 1585 HB2 0.00 -0.04 0.11 -0.04 1.87 1.90 1xweA3 LYS 1585 HB3 -0.12 -0.11 0.22 -0.04 1.79 1.74 1xweA3 LYS 1585 HG2 -0.07 0.04 -0.05 -0.04 1.46 1.34 1xweA3 LYS 1585 HG3 0.12 0.03 -0.02 -0.04 1.46 1.55 1xweA3 LYS 1585 HD2 0.01 -0.02 0.01 -0.04 1.69 1.64 1xweA3 LYS 1585 HD3 -0.07 -0.00 0.02 -0.04 1.68 1.58 1xweA3 LYS 1585 HE2 0.14 0.01 -0.03 -0.04 2.99 3.07 1xweA3 LYS 1585 HE3 0.11 0.03 -0.02 -0.04 2.99 3.08 1xweA3 VAL 1586 H -0.11 0.10 0.25 -0.55 8.24 7.93 1xweA3 VAL 1586 HA 0.01 0.22 0.67 -0.75 4.13 4.28 1xweA3 VAL 1586 HB -0.05 0.24 0.18 -0.04 2.12 2.44 1xweA3 VAL 1586 HG13 -0.06 -0.03 0.07 -0.04 0.97 0.91 1xweA3 VAL 1586 HG23 -0.01 0.00 0.04 -0.04 0.95 0.94 1xweA3 THR 1587 H -0.03 -0.06 0.04 -0.55 8.28 7.68 1xweA3 THR 1587 HA 0.01 0.15 0.45 -0.75 4.39 4.24 1xweA3 THR 1587 HB 0.02 0.04 0.10 -0.04 4.32 4.44 1xweA3 THR 1587 HG23 0.01 -0.01 0.08 -0.04 1.22 1.26 1xweA3 CYS 1588 H 0.02 -0.07 -0.54 -0.55 8.50 7.36 1xweA3 CYS 1588 HA 0.01 0.14 0.46 -0.75 4.58 4.43 1xweA3 CYS 1588 HB2 0.04 0.17 0.15 -0.04 2.97 3.29 1xweA3 CYS 1588 HB3 0.02 0.16 0.15 -0.04 2.97 3.26 1xweA3 THR 1589 H 0.00 0.24 0.50 -0.55 8.28 8.47 1xweA3 THR 1589 HA 0.00 0.23 0.82 -0.75 4.39 4.69 1xweA3 THR 1589 HB -0.00 -0.07 0.16 -0.04 4.32 4.37 1xweA3 THR 1589 HG23 -0.00 -0.02 -0.01 -0.04 1.22 1.15 1xweA3 ASN 1590 H -0.01 0.23 0.29 -0.55 8.53 8.49 1xweA3 ASN 1590 HA -0.03 0.13 0.52 -0.75 4.76 4.62 1xweA3 ASN 1590 HB2 -0.03 0.04 0.08 -0.04 2.88 2.93 1xweA3 ASN 1590 HB3 -0.05 -0.17 0.15 -0.04 2.79 2.69 1xweA3 ASN 1590 HD21 -0.02 0.01 0.03 -0.04 7.03 7.01 1xweA3 ASN 1590 HD22 -0.03 -0.02 0.06 -0.04 7.74 7.70 1xweA3 ALA 1591 H -0.02 0.15 -0.40 -0.55 8.40 7.58 1xweA3 ALA 1591 HA -0.09 0.11 0.76 -0.75 4.34 4.37 1xweA3 ALA 1591 HB3 -0.05 -0.04 -0.01 -0.04 1.41 1.27 1xweA3 GLU 1592 H -0.11 0.22 -0.09 -0.55 8.60 8.07 1xweA3 GLU 1592 HA -0.08 0.13 0.72 -0.75 4.29 4.30 1xweA3 GLU 1592 HB2 -0.01 0.14 -0.25 -0.04 2.09 1.93 1xweA3 GLU 1592 HB3 -0.02 -0.04 0.01 -0.04 1.99 1.89 1xweA3 GLU 1592 HG2 0.00 0.06 -0.26 -0.04 2.34 2.10 1xweA3 GLU 1592 HG3 0.02 0.01 -0.01 -0.04 2.34 2.33 1xweA3 LEU 1593 H -0.31 0.14 -0.02 -0.55 8.37 7.63 1xweA3 LEU 1593 HA -0.47 0.12 0.51 -0.75 4.35 3.75 1xweA3 LEU 1593 HB2 -0.63 0.02 -0.07 -0.04 1.64 0.92 1xweA3 LEU 1593 HB3 -0.38 -0.04 -0.03 -0.04 1.64 1.15 1xweA3 LEU 1593 HG -0.64 0.01 -0.17 -0.04 1.64 0.80 1xweA3 LEU 1593 HD13 -0.74 -0.00 -0.15 -0.04 0.93 0.01 1xweA3 LEU 1593 HD23 -0.68 0.01 -0.18 -0.04 0.89 -0.00 1xweA3 VAL 1594 H -0.00 0.16 0.05 -0.55 8.24 7.89 1xweA3 VAL 1594 HA 0.08 0.16 0.81 -0.75 4.13 4.43 1xweA3 VAL 1594 HB 0.24 -0.05 -0.05 -0.04 2.12 2.21 1xweA3 VAL 1594 HG13 0.09 0.06 -0.16 -0.04 0.97 0.93 1xweA3 VAL 1594 HG23 0.15 0.02 -0.26 -0.04 0.95 0.82 1xweA3 LYS 1595 H 0.09 0.14 0.02 -0.55 8.42 8.12 1xweA3 LYS 1595 HA 0.09 -0.03 0.27 -0.75 4.32 3.89 1xweA3 LYS 1595 HB2 0.08 -0.02 -0.01 -0.04 1.87 1.88 1xweA3 LYS 1595 HB3 0.06 0.02 0.04 -0.04 1.79 1.87 1xweA3 LYS 1595 HG2 0.04 0.07 -0.27 -0.04 1.46 1.27 1xweA3 LYS 1595 HG3 0.06 -0.04 -0.19 -0.04 1.46 1.25 1xweA3 LYS 1595 HD2 0.04 -0.00 -0.05 -0.04 1.69 1.63 1xweA3 LYS 1595 HD3 0.03 0.03 -0.05 -0.04 1.68 1.66 1xweA3 LYS 1595 HE2 0.05 -0.06 -0.05 -0.04 2.99 2.89 1xweA3 LYS 1595 HE3 0.06 -0.01 -0.05 -0.04 2.99 2.94 1xweA3 GLY 1596 H 0.06 0.27 0.13 -0.55 8.43 8.33 1xweA3 GLY 1596 HA2 0.02 0.11 0.45 -0.51 4.01 4.08 1xweA3 GLY 1596 HA3 0.02 -0.00 0.45 -0.51 4.01 3.96 1xweA3 ARG 1597 H 0.02 0.19 0.20 -0.55 8.46 8.31 1xweA3 ARG 1597 HA -0.12 0.06 0.57 -0.75 4.34 4.10 1xweA3 ARG 1597 HB2 -0.05 0.20 -0.35 -0.04 1.90 1.65 1xweA3 ARG 1597 HB3 -0.01 0.01 -0.12 -0.04 1.80 1.63 1xweA3 ARG 1597 HG2 -1.04 0.13 -0.05 -0.04 1.67 0.67 1xweA3 ARG 1597 HG3 -0.37 -0.07 0.17 -0.04 1.67 1.36 1xweA3 ARG 1597 HD2 -0.14 -0.02 -0.07 -0.04 3.22 2.95 1xweA3 ARG 1597 HD3 -0.89 -0.05 -0.02 -0.04 3.22 2.21 1xweA3 GLN 1598 H -0.28 0.18 0.22 -0.55 8.47 8.04 1xweA3 GLN 1598 HA -0.17 0.25 0.99 -0.75 4.36 4.67 1xweA3 GLN 1598 HB2 -0.10 0.13 0.18 -0.04 2.15 2.32 1xweA3 GLN 1598 HB3 -0.47 0.02 0.06 -0.04 2.02 1.59 1xweA3 GLN 1598 HG2 -0.23 0.04 -0.01 -0.04 2.40 2.17 1xweA3 GLN 1598 HG3 -0.14 -0.09 0.02 -0.04 2.39 2.14 1xweA3 GLN 1598 HE21 0.08 0.03 -0.04 -0.04 6.97 7.00 1xweA3 GLN 1598 HE22 0.04 -0.05 -0.00 -0.04 7.69 7.64 1xweA3 TYR 1599 H -0.01 0.51 0.31 -0.55 8.29 8.54 1xweA3 TYR 1599 HA 0.06 0.25 0.97 -0.75 4.56 5.08 1xweA3 TYR 1599 HB2 -0.08 -0.10 -0.05 -0.04 3.06 2.79 1xweA3 TYR 1599 HB3 -0.05 0.05 -0.05 -0.04 2.98 2.89 1xweA3 TYR 1599 HD2 -0.08 0.05 -0.15 -0.04 7.15 6.93 1xweA3 TYR 1599 HE2 -0.07 0.08 -0.06 -0.04 6.85 6.76 1xweA3 LEU 1600 H 0.29 0.55 0.26 -0.55 8.37 8.93 1xweA3 LEU 1600 HA 0.22 0.15 0.95 -0.75 4.35 4.91 1xweA3 LEU 1600 HB2 0.48 -0.02 -0.05 -0.04 1.64 2.02 1xweA3 LEU 1600 HB3 0.31 -0.09 0.13 -0.04 1.64 1.95 1xweA3 LEU 1600 HG 0.27 0.06 -0.34 -0.04 1.64 1.59 1xweA3 LEU 1600 HD13 0.18 0.07 -0.14 -0.04 0.93 1.00 1xweA3 LEU 1600 HD23 0.11 -0.01 -0.14 -0.04 0.89 0.81 1xweA3 ILE 1601 H 0.17 0.47 0.32 -0.55 8.25 8.66 1xweA3 ILE 1601 HA 0.12 0.40 0.99 -0.75 4.18 4.93 1xweA3 ILE 1601 HB 0.15 -0.06 0.05 -0.04 1.89 1.99 1xweA3 ILE 1601 HG12 -0.16 0.08 -0.23 -0.04 1.49 1.14 1xweA3 ILE 1601 HG13 0.03 -0.05 -0.37 -0.04 1.21 0.78 1xweA3 ILE 1601 HG23 0.17 -0.01 -0.24 -0.04 0.93 0.81 1xweA3 ILE 1601 HD13 -0.40 -0.02 -0.17 -0.04 0.88 0.25 1xweA3 MET 1602 H 0.22 0.48 0.18 -0.55 8.47 8.81 1xweA3 MET 1602 HA 0.03 0.30 1.00 -0.75 4.52 5.10 1xweA3 MET 1602 HB2 0.07 -0.04 0.15 -0.04 2.15 2.28 1xweA3 MET 1602 HB3 -0.08 0.07 0.00 -0.04 2.03 1.97 1xweA3 MET 1602 HG2 0.03 -0.01 -0.01 -0.04 2.63 2.59 1xweA3 MET 1602 HG3 0.12 -0.08 -0.61 -0.04 2.56 1.95 1xweA3 MET 1602 HE3 -0.28 0.05 -0.12 -0.04 2.10 1.72 1xweA3 GLY 1603 H -0.30 0.44 0.25 -0.55 8.43 8.27 1xweA3 GLY 1603 HA2 -0.10 0.19 0.64 -0.51 4.01 4.23 1xweA3 GLY 1603 HA3 -0.09 -0.00 0.43 -0.51 4.01 3.84 1xweA3 LYS 1604 H -0.11 0.28 0.34 -0.55 8.42 8.38 1xweA3 LYS 1604 HA -0.18 -0.09 0.44 -0.75 4.32 3.74 1xweA3 LYS 1604 HB2 -0.02 -0.02 0.11 -0.04 1.87 1.91 1xweA3 LYS 1604 HB3 -0.04 0.13 0.12 -0.04 1.79 1.96 1xweA3 LYS 1604 HG2 0.01 -0.05 0.08 -0.04 1.46 1.46 1xweA3 LYS 1604 HG3 -0.01 0.06 0.24 -0.04 1.46 1.70 1xweA3 LYS 1604 HD2 0.09 -0.16 -0.00 -0.04 1.69 1.57 1xweA3 LYS 1604 HD3 0.05 0.11 -0.19 -0.04 1.68 1.61 1xweA3 LYS 1604 HE2 0.06 -0.11 -0.03 -0.04 2.99 2.87 1xweA3 LYS 1604 HE3 0.14 -0.03 -0.04 -0.04 2.99 3.02 1xweA3 GLU 1605 H -0.02 0.10 0.18 -0.55 8.60 8.31 1xweA3 GLU 1605 HA 0.39 0.04 0.42 -0.75 4.29 4.39 1xweA3 GLU 1605 HB2 0.17 -0.15 0.18 -0.04 2.09 2.25 1xweA3 GLU 1605 HB3 0.13 -0.12 0.15 -0.04 1.99 2.12 1xweA3 GLU 1605 HG2 0.03 -0.03 0.08 -0.04 2.34 2.37 1xweA3 GLU 1605 HG3 0.02 0.35 -0.11 -0.04 2.34 2.56 1xweA3 ALA 1606 H 0.19 -0.00 0.15 -0.55 8.40 8.19 1xweA3 ALA 1606 HA -0.07 0.21 0.54 -0.75 4.34 4.26 1xweA3 ALA 1606 HB3 -0.47 -0.02 0.16 -0.04 1.41 1.04 1xweA3 LEU 1607 H -0.25 0.17 0.07 -0.55 8.37 7.81 1xweA3 LEU 1607 HA -0.13 0.24 0.78 -0.75 4.35 4.49 1xweA3 LEU 1607 HB2 -0.04 0.03 -0.14 -0.04 1.64 1.45 1xweA3 LEU 1607 HB3 -0.08 0.01 -0.01 -0.04 1.64 1.52 1xweA3 LEU 1607 HG -0.06 0.04 0.12 -0.04 1.64 1.71 1xweA3 LEU 1607 HD13 -0.04 0.01 0.03 -0.04 0.93 0.89 1xweA3 LEU 1607 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.80 1xweA3 GLN 1608 H -0.43 0.02 -0.01 -0.55 8.47 7.51 1xweA3 GLN 1608 HA -0.23 -0.21 0.46 -0.75 4.36 3.63 1xweA3 GLN 1608 HB2 -0.40 0.03 -0.01 -0.04 2.15 1.73 1xweA3 GLN 1608 HB3 -0.15 0.20 -0.07 -0.04 2.02 1.96 1xweA3 GLN 1608 HG2 0.03 0.02 -0.14 -0.04 2.40 2.27 1xweA3 GLN 1608 HG3 0.05 -0.11 0.03 -0.04 2.39 2.33 1xweA3 GLN 1608 HE21 -0.20 -0.02 -0.04 -0.04 6.97 6.67 1xweA3 GLN 1608 HE22 -0.10 0.04 -0.02 -0.04 7.69 7.56 1xweA3 ILE 1609 H -0.01 -0.18 0.15 -0.55 8.25 7.66 1xweA3 ILE 1609 HA -0.02 0.19 0.37 -0.75 4.18 3.96 1xweA3 ILE 1609 HB -0.03 0.01 0.11 -0.04 1.89 1.95 1xweA3 ILE 1609 HG12 -0.00 -0.04 -0.02 -0.04 1.49 1.38 1xweA3 ILE 1609 HG13 0.04 0.34 -0.19 -0.04 1.21 1.36 1xweA3 ILE 1609 HG23 0.05 -0.06 0.21 -0.04 0.93 1.09 1xweA3 ILE 1609 HD13 -0.03 0.00 0.00 -0.04 0.88 0.81 1xweA3 LYS 1610 H 0.14 -0.37 0.02 -0.55 8.42 7.66 1xweA3 LYS 1610 HA 0.16 -0.08 -0.09 -0.75 4.32 3.56 1xweA3 LYS 1610 HB2 0.12 0.00 -0.27 -0.04 1.87 1.68 1xweA3 LYS 1610 HB3 0.11 0.21 -0.02 -0.04 1.79 2.05 1xweA3 LYS 1610 HG2 0.13 -0.26 0.07 -0.04 1.46 1.37 1xweA3 LYS 1610 HG3 0.23 -0.08 0.04 -0.04 1.46 1.61 1xweA3 LYS 1610 HD2 0.08 0.02 -0.02 -0.04 1.69 1.73 1xweA3 LYS 1610 HD3 0.09 0.06 -0.01 -0.04 1.68 1.77 1xweA3 LYS 1610 HE2 0.13 -0.02 0.01 -0.04 2.99 3.07 1xweA3 LYS 1610 HE3 0.06 0.04 -0.00 -0.04 2.99 3.05 1xweA3 TYR 1611 H 0.14 0.02 -0.01 -0.55 8.29 7.90 1xweA3 TYR 1611 HA 0.01 0.02 0.26 -0.75 4.56 4.09 1xweA3 TYR 1611 HB2 0.00 0.04 -0.14 -0.04 3.06 2.92 1xweA3 TYR 1611 HB3 -0.01 0.24 -0.01 -0.04 2.98 3.16 1xweA3 TYR 1611 HD2 -0.01 0.03 -0.02 -0.04 7.15 7.11 1xweA3 TYR 1611 HE2 -0.01 0.01 0.01 -0.04 6.85 6.82 1xweA3 ASN 1612 H -1.28 0.12 0.04 -0.55 8.53 6.87 1xweA3 ASN 1612 HA -0.40 0.02 0.37 -0.75 4.76 4.00 1xweA3 ASN 1612 HB2 0.00 -0.01 -0.10 -0.04 2.88 2.74 1xweA3 ASN 1612 HB3 -0.03 0.16 0.13 -0.04 2.79 3.01 1xweA3 ASN 1612 HD21 -0.02 0.02 -0.01 -0.04 7.03 6.99 1xweA3 ASN 1612 HD22 -0.03 -0.01 -0.04 -0.04 7.74 7.62 1xweA3 ALA 1613 H -0.07 0.38 0.26 -0.55 8.40 8.43 1xweA3 ALA 1613 HA -0.08 0.19 0.91 -0.75 4.34 4.60 1xweA3 ALA 1613 HB3 -0.07 -0.01 0.04 -0.04 1.41 1.32 1xweA3 SER 1614 H -0.07 0.24 0.14 -0.55 8.46 8.23 1xweA3 SER 1614 HA -0.02 0.05 0.42 -0.75 4.49 4.18 1xweA3 SER 1614 HB2 -0.15 0.16 -0.14 -0.04 3.95 3.78 1xweA3 SER 1614 HB3 -0.26 0.02 -0.11 -0.04 3.93 3.54 1xweA3 PHE 1615 H 0.03 0.16 0.14 -0.55 8.34 8.12 1xweA3 PHE 1615 HA 0.06 -0.24 0.55 -0.75 4.62 4.23 1xweA3 PHE 1615 HB2 0.26 -0.11 0.10 -0.04 3.15 3.36 1xweA3 PHE 1615 HB3 0.10 0.08 0.14 -0.04 3.06 3.33 1xweA3 PHE 1615 HD2 0.02 -0.03 -0.05 -0.04 7.28 7.18 1xweA3 PHE 1615 HE2 -0.10 0.05 0.00 -0.04 7.38 7.29 1xweA3 PHE 1615 HZ -0.04 0.04 0.00 -0.04 7.32 7.29 1xweA3 ARG 1616 H 0.19 -0.21 0.37 -0.55 8.46 8.25 1xweA3 ARG 1616 HA 0.01 0.33 0.93 -0.75 4.34 4.86 1xweA3 ARG 1616 HB2 0.01 -0.11 0.13 -0.04 1.90 1.89 1xweA3 ARG 1616 HB3 -0.01 0.05 0.15 -0.04 1.80 1.95 1xweA3 ARG 1616 HG2 -0.06 0.09 -0.10 -0.04 1.67 1.56 1xweA3 ARG 1616 HG3 -0.02 0.17 -0.12 -0.04 1.67 1.65 1xweA3 ARG 1616 HD2 -0.01 -0.03 -0.00 -0.04 3.22 3.14 1xweA3 ARG 1616 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.14 1xweA3 TYR 1617 H 0.31 -0.22 0.27 -0.55 8.29 8.10 1xweA3 TYR 1617 HA -0.13 -0.19 0.45 -0.75 4.56 3.94 1xweA3 TYR 1617 HB2 -0.04 0.26 -0.22 -0.04 3.06 3.02 1xweA3 TYR 1617 HB3 -0.22 0.02 0.29 -0.04 2.98 3.03 1xweA3 TYR 1617 HD2 0.11 -0.08 0.04 -0.04 7.15 7.18 1xweA3 TYR 1617 HE2 -0.18 -0.00 -0.03 -0.04 6.85 6.60 1xweA3 ILE 1618 H -0.05 -0.19 -0.39 -0.55 8.25 7.06 1xweA3 ILE 1618 HA -0.20 0.28 0.52 -0.75 4.18 4.02 1xweA3 ILE 1618 HB -0.03 0.11 -0.05 -0.04 1.89 1.87 1xweA3 ILE 1618 HG12 -0.04 -0.26 0.08 -0.04 1.49 1.23 1xweA3 ILE 1618 HG13 -0.07 0.02 -0.11 -0.04 1.21 1.01 1xweA3 ILE 1618 HG23 -0.02 -0.02 -0.01 -0.04 0.93 0.84 1xweA3 ILE 1618 HD13 -0.04 0.03 -0.07 -0.04 0.88 0.76 1xweA3 TYR 1619 H -0.11 0.48 0.42 -0.55 8.29 8.52 1xweA3 TYR 1619 HA -0.00 0.17 0.84 -0.75 4.56 4.82 1xweA3 TYR 1619 HB2 -0.22 -0.05 0.16 -0.04 3.06 2.91 1xweA3 TYR 1619 HB3 0.14 -0.03 0.08 -0.04 2.98 3.13 1xweA3 TYR 1619 HD2 -0.52 0.10 -0.06 -0.04 7.15 6.63 1xweA3 TYR 1619 HE2 0.07 -0.12 -0.15 -0.04 6.85 6.61 1xweA3 PRO 1620 HA 0.11 0.09 0.38 -0.51 4.44 4.51 1xweA3 PRO 1620 HB2 0.10 0.00 -0.07 -0.04 2.28 2.26 1xweA3 PRO 1620 HB3 0.06 0.03 0.06 -0.04 2.02 2.13 1xweA3 PRO 1620 HG2 0.13 -0.04 -0.01 -0.04 2.03 2.06 1xweA3 PRO 1620 HG3 0.07 0.07 0.03 -0.04 2.03 2.15 1xweA3 PRO 1620 HD2 0.21 0.11 0.23 -0.04 3.68 4.19 1xweA3 PRO 1620 HD3 0.05 0.19 0.19 -0.04 3.65 4.04 1xweA3 LEU 1621 H 0.28 -0.03 -0.45 -0.55 8.37 7.62 1xweA3 LEU 1621 HA 0.24 -0.04 0.31 -0.75 4.35 4.10 1xweA3 LEU 1621 HB2 0.36 -0.11 -0.12 -0.04 1.64 1.73 1xweA3 LEU 1621 HB3 0.21 0.43 -0.04 -0.04 1.64 2.19 1xweA3 LEU 1621 HG 0.07 -0.04 -0.18 -0.04 1.64 1.45 1xweA3 LEU 1621 HD13 0.00 -0.01 -0.11 -0.04 0.93 0.77 1xweA3 LEU 1621 HD23 0.04 -0.02 -0.24 -0.04 0.89 0.62 1xweA3 ASP 1622 H 0.12 0.08 0.06 -0.55 8.40 8.11 1xweA3 ASP 1622 HA 0.07 0.23 0.93 -0.75 4.63 5.10 1xweA3 ASP 1622 HB2 0.07 0.00 0.05 -0.04 2.71 2.80 1xweA3 ASP 1622 HB3 0.05 -0.14 0.20 -0.04 2.70 2.77 1xweA3 SER 1623 H 0.04 0.17 0.17 -0.55 8.46 8.29 1xweA3 SER 1623 HA 0.01 0.36 0.07 -0.75 4.49 4.17 1xweA3 SER 1623 HB2 0.01 0.13 -0.00 -0.04 3.95 4.05 1xweA3 SER 1623 HB3 0.01 -0.19 0.03 -0.04 3.93 3.74 1xweA3 LEU 1624 H 0.05 -0.11 -0.45 -0.55 8.37 7.32 1xweA3 LEU 1624 HA 0.07 0.16 0.49 -0.75 4.35 4.32 1xweA3 LEU 1624 HB2 0.05 0.08 0.14 -0.04 1.64 1.87 1xweA3 LEU 1624 HB3 0.04 -0.01 0.07 -0.04 1.64 1.70 1xweA3 LEU 1624 HG 0.06 -0.20 0.00 -0.04 1.64 1.45 1xweA3 LEU 1624 HD13 0.08 0.03 -0.17 -0.04 0.93 0.83 1xweA3 LEU 1624 HD23 0.04 0.02 0.02 -0.04 0.89 0.93 1xweA3 THR 1625 H 0.06 0.32 -0.53 -0.55 8.28 7.58 1xweA3 THR 1625 HA 0.10 0.08 0.66 -0.75 4.39 4.47 1xweA3 THR 1625 HB 0.03 0.20 0.15 -0.04 4.32 4.66 1xweA3 THR 1625 HG23 0.03 -0.01 -0.25 -0.04 1.22 0.95 1xweA3 TRP 1626 H 0.24 0.56 0.26 -0.55 7.97 8.49 1xweA3 TRP 1626 HA -0.01 0.09 0.50 -0.75 4.62 4.44 1xweA3 TRP 1626 HB2 -0.02 0.06 0.17 -0.04 3.23 3.40 1xweA3 TRP 1626 HB3 -0.01 -0.10 0.34 -0.04 3.23 3.42 1xweA3 TRP 1626 HD1 -0.01 -0.03 -0.26 -0.04 7.22 6.87 1xweA3 TRP 1626 HE1 -0.07 -0.07 -0.15 -0.04 10.20 9.88 1xweA3 TRP 1626 HE3 -0.01 0.06 -0.01 -0.04 7.59 7.58 1xweA3 TRP 1626 HZ2 -0.06 -0.07 -0.06 -0.04 7.44 7.21 1xweA3 TRP 1626 HZ3 -0.01 -0.01 -0.03 -0.04 7.13 7.03 1xweA3 TRP 1626 HH2 -0.03 -0.05 -0.06 -0.04 7.19 7.01 1xweA3 ILE 1627 H -0.30 0.34 0.33 -0.55 8.25 8.07 1xweA3 ILE 1627 HA -0.02 0.35 1.01 -0.75 4.18 4.78 1xweA3 ILE 1627 HB -0.17 -0.00 0.10 -0.04 1.89 1.79 1xweA3 ILE 1627 HG12 -0.15 -0.07 -0.24 -0.04 1.49 0.99 1xweA3 ILE 1627 HG13 -0.09 0.33 -0.30 -0.04 1.21 1.11 1xweA3 ILE 1627 HG23 -0.15 -0.03 -0.21 -0.04 0.93 0.50 1xweA3 ILE 1627 HD13 -0.18 -0.04 -0.18 -0.04 0.88 0.44 1xweA3 GLU 1628 H 0.11 0.42 0.31 -0.55 8.60 8.89 1xweA3 GLU 1628 HA -0.02 0.19 0.99 -0.75 4.29 4.70 1xweA3 GLU 1628 HB2 0.13 0.04 -0.11 -0.04 2.09 2.11 1xweA3 GLU 1628 HB3 0.25 -0.06 0.03 -0.04 1.99 2.17 1xweA3 GLU 1628 HG2 0.24 0.14 -0.20 -0.04 2.34 2.48 1xweA3 GLU 1628 HG3 0.16 -0.02 0.07 -0.04 2.34 2.51 1xweA3 TYR 1629 H 0.18 0.21 0.17 -0.55 8.29 8.30 1xweA3 TYR 1629 HA 0.06 0.14 0.71 -0.75 4.56 4.72 1xweA3 TYR 1629 HB2 -0.00 0.11 0.11 -0.04 3.06 3.23 1xweA3 TYR 1629 HB3 -0.14 -0.12 0.20 -0.04 2.98 2.88 1xweA3 TYR 1629 HD2 -0.03 0.01 -0.24 -0.04 7.15 6.85 1xweA3 TYR 1629 HE2 -0.03 -0.05 -0.08 -0.04 6.85 6.65 1xweA3 TRP 1630 H -0.34 0.49 0.25 -0.55 7.97 7.82 1xweA3 TRP 1630 HA 0.14 0.19 0.82 -0.75 4.62 5.01 1xweA3 TRP 1630 HB2 -0.06 -0.06 -0.27 -0.04 3.23 2.80 1xweA3 TRP 1630 HB3 -0.19 -0.05 0.01 -0.04 3.23 2.96 1xweA3 TRP 1630 HD1 -0.00 0.01 -0.50 -0.04 7.22 6.69 1xweA3 TRP 1630 HE1 0.05 0.02 -0.10 -0.04 10.20 10.12 1xweA3 TRP 1630 HE3 0.03 -0.03 -0.23 -0.04 7.59 7.31 1xweA3 TRP 1630 HZ2 0.08 0.00 -0.10 -0.04 7.44 7.38 1xweA3 TRP 1630 HZ3 -0.10 0.01 -0.15 -0.04 7.13 6.85 1xweA3 TRP 1630 HH2 0.03 0.02 -0.14 -0.04 7.19 7.06 1xweA3 PRO 1631 HA 0.28 -0.04 0.39 -0.51 4.44 4.56 1xweA3 PRO 1631 HB2 0.09 0.09 0.10 -0.04 2.28 2.51 1xweA3 PRO 1631 HB3 0.06 -0.02 0.08 -0.04 2.02 2.10 1xweA3 PRO 1631 HG2 -0.03 0.00 0.06 -0.04 2.03 2.01 1xweA3 PRO 1631 HG3 -0.12 -0.02 0.03 -0.04 2.03 1.89 1xweA3 PRO 1631 HD2 0.03 0.08 0.13 -0.04 3.68 3.88 1xweA3 PRO 1631 HD3 0.11 0.48 0.02 -0.04 3.65 4.22 1xweA3 ARG 1632 H 0.12 0.12 0.29 -0.55 8.46 8.43 1xweA3 ARG 1632 HA 0.18 0.14 0.48 -0.75 4.34 4.38 1xweA3 ARG 1632 HB2 0.03 0.03 0.18 -0.04 1.90 2.10 1xweA3 ARG 1632 HB3 0.05 -0.04 0.15 -0.04 1.80 1.92 1xweA3 ARG 1632 HG2 0.02 0.03 0.01 -0.04 1.67 1.70 1xweA3 ARG 1632 HG3 0.05 -0.06 -0.13 -0.04 1.67 1.49 1xweA3 ARG 1632 HD2 0.08 0.03 0.12 -0.04 3.22 3.42 1xweA3 ARG 1632 HD3 0.01 0.00 0.04 -0.04 3.22 3.23 1xweA3 ASP 1633 H 0.09 -0.00 -0.09 -0.55 8.40 7.85 1xweA3 ASP 1633 HA 0.05 0.03 0.50 -0.75 4.63 4.46 1xweA3 ASP 1633 HB2 0.03 -0.08 0.02 -0.04 2.71 2.63 1xweA3 ASP 1633 HB3 0.04 0.06 0.09 -0.04 2.70 2.85 1xweA3 THR 1634 H 0.05 -0.01 0.27 -0.55 8.28 8.03 1xweA3 THR 1634 HA 0.05 0.16 0.74 -0.75 4.39 4.58 1xweA3 THR 1634 HB 0.05 -0.02 0.09 -0.04 4.32 4.41 1xweA3 THR 1634 HG23 0.10 0.05 -0.27 -0.04 1.22 1.05 1xweA3 THR 1635 H 0.03 -0.10 0.19 -0.55 8.28 7.86 1xweA3 THR 1635 HA 0.02 0.15 0.43 -0.75 4.39 4.23 1xweA3 THR 1635 HB 0.02 0.04 0.14 -0.04 4.32 4.48 1xweA3 THR 1635 HG23 0.02 -0.01 0.01 -0.04 1.22 1.20 1xweA3 CYS 1636 H 0.02 0.00 -0.30 -0.55 8.50 7.67 1xweA3 CYS 1636 HA 0.01 0.24 0.84 -0.75 4.58 4.92 1xweA3 CYS 1636 HB2 0.01 -0.01 0.02 -0.04 2.97 2.95 1xweA3 CYS 1636 HB3 0.01 -0.05 0.03 -0.04 2.97 2.91 1xweA3 SER 1637 H 0.01 0.28 0.16 -0.55 8.46 8.37 1xweA3 SER 1637 HA 0.01 0.13 0.55 -0.75 4.49 4.43 1xweA3 SER 1637 HB2 0.01 0.03 0.08 -0.04 3.95 4.02 1xweA3 SER 1637 HB3 0.01 0.04 0.14 -0.04 3.93 4.07 1xweA3 SER 1638 H 0.01 0.03 -0.41 -0.55 8.46 7.54 1xweA3 SER 1638 HA 0.00 0.21 0.60 -0.75 4.49 4.55 1xweA3 SER 1638 HB2 -0.00 -0.02 -0.01 -0.04 3.95 3.88 1xweA3 SER 1638 HB3 -0.01 0.08 0.11 -0.04 3.93 4.07 1xweA3 CYS 1639 H 0.01 0.01 -0.39 -0.55 8.50 7.58 1xweA3 CYS 1639 HA 0.00 0.24 0.80 -0.75 4.58 4.87 1xweA3 CYS 1639 HB2 0.01 0.00 -0.07 -0.04 2.97 2.87 1xweA3 CYS 1639 HB3 -0.01 0.03 0.05 -0.04 2.97 3.00 1xweA3 GLN 1640 H 0.02 0.14 0.12 -0.55 8.47 8.21 1xweA3 GLN 1640 HA 0.04 0.17 0.50 -0.75 4.36 4.32 1xweA3 GLN 1640 HB2 0.03 0.15 0.13 -0.04 2.15 2.42 1xweA3 GLN 1640 HB3 0.02 -0.07 0.11 -0.04 2.02 2.04 1xweA3 GLN 1640 HG2 0.02 -0.06 -0.14 -0.04 2.40 2.18 1xweA3 GLN 1640 HG3 0.03 -0.01 0.10 -0.04 2.39 2.47 1xweA3 GLN 1640 HE21 0.02 -0.06 -0.06 -0.04 6.97 6.82 1xweA3 GLN 1640 HE22 0.02 0.01 -0.04 -0.04 7.69 7.64 1xweA3 ALA 1641 H 0.03 0.11 -0.51 -0.55 8.40 7.49 1xweA3 ALA 1641 HA 0.01 0.07 0.33 -0.75 4.34 4.00 1xweA3 ALA 1641 HB3 0.02 0.05 -0.00 -0.04 1.41 1.44 1xweA3 PHE 1642 H 0.13 0.37 -0.47 -0.55 8.34 7.83 1xweA3 PHE 1642 HA -0.08 0.09 0.49 -0.75 4.62 4.36 1xweA3 PHE 1642 HB2 -0.07 0.02 0.06 -0.04 3.15 3.12 1xweA3 PHE 1642 HB3 -0.09 0.15 0.09 -0.04 3.06 3.17 1xweA3 PHE 1642 HD2 -0.15 0.04 -0.28 -0.04 7.28 6.85 1xweA3 PHE 1642 HE2 -0.15 0.17 -0.08 -0.04 7.38 7.27 1xweA3 PHE 1642 HZ -0.08 0.02 -0.01 -0.04 7.32 7.20 1xweA3 LEU 1643 H 0.04 0.28 -0.20 -0.55 8.37 7.95 1xweA3 LEU 1643 HA -0.29 0.09 0.50 -0.75 4.35 3.90 1xweA3 LEU 1643 HB2 0.01 0.11 0.14 -0.04 1.64 1.86 1xweA3 LEU 1643 HB3 0.01 -0.04 0.12 -0.04 1.64 1.69 1xweA3 LEU 1643 HG 0.08 0.10 -0.01 -0.04 1.64 1.77 1xweA3 LEU 1643 HD13 -0.19 0.01 -0.05 -0.04 0.93 0.66 1xweA3 LEU 1643 HD23 0.09 -0.10 0.07 -0.04 0.89 0.90 1xweA3 ALA 1644 H -0.09 0.24 -0.67 -0.55 8.40 7.33 1xweA3 ALA 1644 HA -0.03 0.12 0.64 -0.75 4.34 4.31 1xweA3 ALA 1644 HB3 -0.03 0.06 0.07 -0.04 1.41 1.48 1xweA3 ASN 1645 H -0.19 0.34 -0.08 -0.55 8.53 8.06 1xweA3 ASN 1645 HA -0.09 0.06 0.51 -0.75 4.76 4.49 1xweA3 ASN 1645 HB2 -0.16 -0.06 0.14 -0.04 2.88 2.76 1xweA3 ASN 1645 HB3 -0.13 0.02 0.13 -0.04 2.79 2.77 1xweA3 ASN 1645 HD21 -0.40 -0.09 -0.24 -0.04 7.03 6.26 1xweA3 ASN 1645 HD22 -1.01 0.01 -0.07 -0.04 7.74 6.62 1xweA3 LEU 1646 H -0.23 0.10 -0.91 -0.55 8.37 6.78 1xweA3 LEU 1646 HA -0.20 0.16 0.68 -0.75 4.35 4.24 1xweA3 LEU 1646 HB2 -0.42 0.13 -0.00 -0.04 1.64 1.30 1xweA3 LEU 1646 HB3 -0.65 -0.01 -0.05 -0.04 1.64 0.89 1xweA3 LEU 1646 HG -0.77 0.30 0.02 -0.04 1.64 1.15 1xweA3 LEU 1646 HD13 -1.14 -0.02 -0.06 -0.04 0.93 -0.34 1xweA3 LEU 1646 HD23 -0.60 -0.00 -0.12 -0.04 0.89 0.12 1xweA3 ASP 1647 H -0.04 0.27 -0.14 -0.55 8.40 7.95 1xweA3 ASP 1647 HA 0.16 0.08 0.42 -0.75 4.63 4.53 1xweA3 ASP 1647 HB2 0.07 0.10 0.16 -0.04 2.71 3.00 1xweA3 ASP 1647 HB3 0.03 0.10 0.14 -0.04 2.70 2.93 1xweA3 GLU 1648 H 0.03 0.23 -0.34 -0.55 8.60 7.98 1xweA3 GLU 1648 HA 0.05 0.08 0.42 -0.75 4.29 4.09 1xweA3 GLU 1648 HB2 0.02 0.06 0.07 -0.04 2.09 2.20 1xweA3 GLU 1648 HB3 0.03 0.05 0.00 -0.04 1.99 2.03 1xweA3 GLU 1648 HG2 0.05 -0.00 -0.20 -0.04 2.34 2.14 1xweA3 GLU 1648 HG3 0.03 0.01 0.02 -0.04 2.34 2.36 1xweA3 PHE 1649 H 0.17 0.20 -0.43 -0.55 8.34 7.73 1xweA3 PHE 1649 HA 0.02 0.05 0.35 -0.75 4.62 4.29 1xweA3 PHE 1649 HB2 -0.05 -0.01 0.13 -0.04 3.15 3.18 1xweA3 PHE 1649 HB3 -0.03 0.18 0.07 -0.04 3.06 3.24 1xweA3 PHE 1649 HD2 -0.05 0.12 -0.07 -0.04 7.28 7.24 1xweA3 PHE 1649 HE2 -0.09 -0.05 -0.15 -0.04 7.38 7.05 1xweA3 PHE 1649 HZ -0.09 0.03 -0.13 -0.04 7.32 7.09 1xweA3 ALA 1650 H 0.20 0.27 -0.56 -0.55 8.40 7.76 1xweA3 ALA 1650 HA 0.42 0.06 0.34 -0.75 4.34 4.41 1xweA3 ALA 1650 HB3 0.26 0.05 0.11 -0.04 1.41 1.79 1xweA3 GLU 1651 H 0.07 0.35 -0.03 -0.55 8.60 8.45 1xweA3 GLU 1651 HA 0.17 0.07 0.58 -0.75 4.29 4.35 1xweA3 GLU 1651 HB2 0.08 0.02 0.11 -0.04 2.09 2.26 1xweA3 GLU 1651 HB3 0.04 0.07 0.15 -0.04 1.99 2.21 1xweA3 GLU 1651 HG2 0.04 0.09 -0.18 -0.04 2.34 2.25 1xweA3 GLU 1651 HG3 0.07 -0.06 -0.16 -0.04 2.34 2.14 1xweA3 ASP 1652 H -0.01 0.39 -0.36 -0.55 8.40 7.88 1xweA3 ASP 1652 HA -0.01 0.01 0.39 -0.75 4.63 4.27 1xweA3 ASP 1652 HB2 0.01 0.08 0.04 -0.04 2.71 2.81 1xweA3 ASP 1652 HB3 -0.09 0.07 0.09 -0.04 2.70 2.72 1xweA3 ILE 1653 H -0.07 0.06 -0.81 -0.55 8.25 6.87 1xweA3 ILE 1653 HA -0.10 -0.06 0.92 -0.75 4.18 4.20 1xweA3 ILE 1653 HB -0.49 -0.04 -0.07 -0.04 1.89 1.25 1xweA3 ILE 1653 HG12 -0.02 0.23 0.02 -0.04 1.49 1.67 1xweA3 ILE 1653 HG13 -0.08 -0.21 0.19 -0.04 1.21 1.08 1xweA3 ILE 1653 HG23 -0.22 0.10 0.04 -0.04 0.93 0.81 1xweA3 ILE 1653 HD13 -0.03 -0.01 -0.04 -0.04 0.88 0.76 1xweA3 PHE 1654 H 0.12 0.14 0.18 -0.55 8.34 8.23 1xweA3 PHE 1654 HA -0.03 0.17 0.55 -0.75 4.62 4.56 1xweA3 PHE 1654 HB2 -0.05 0.03 0.16 -0.04 3.15 3.25 1xweA3 PHE 1654 HB3 -0.03 -0.09 0.21 -0.04 3.06 3.11 1xweA3 PHE 1654 HD2 -0.05 0.00 -0.06 -0.04 7.28 7.13 1xweA3 PHE 1654 HE2 -0.03 -0.03 -0.02 -0.04 7.38 7.26 1xweA3 PHE 1654 HZ -0.03 -0.03 -0.01 -0.04 7.32 7.21 1xweA3 LEU 1655 H 0.11 0.30 0.01 -0.55 8.37 8.23 1xweA3 LEU 1655 HA -0.17 0.09 0.56 -0.75 4.35 4.08 1xweA3 LEU 1655 HB2 0.13 -0.04 0.15 -0.04 1.64 1.85 1xweA3 LEU 1655 HB3 0.02 -0.02 0.07 -0.04 1.64 1.67 1xweA3 LEU 1655 HG 0.03 -0.01 0.04 -0.04 1.64 1.67 1xweA3 LEU 1655 HD13 0.05 -0.02 -0.01 -0.04 0.93 0.90 1xweA3 LEU 1655 HD23 -0.02 0.01 -0.14 -0.04 0.89 0.70 1xweA3 ASN 1656 H -0.03 -0.01 -0.24 -0.55 8.53 7.70 1xweA3 ASN 1656 HA -0.05 0.17 0.74 -0.75 4.76 4.87 1xweA3 ASN 1656 HB2 -0.03 0.04 -0.11 -0.04 2.88 2.75 1xweA3 ASN 1656 HB3 -0.02 -0.04 -0.04 -0.04 2.79 2.64 1xweA3 ASN 1656 HD21 -0.04 0.68 0.25 -0.04 7.03 7.88 1xweA3 ASN 1656 HD22 -0.03 -0.03 -0.03 -0.04 7.74 7.62 1xweA3 GLY 1657 H -0.05 -0.04 0.00 -0.55 8.43 7.79 1xweA3 GLY 1657 HA2 -0.04 -0.10 0.50 -0.51 4.01 3.86 1xweA3 GLY 1657 HA3 -0.04 0.18 0.50 -0.51 4.01 4.14 1xweA3 CYS 1658 H -0.03 0.07 0.04 -0.55 8.50 8.03 1xweA3 CYS 1658 HA -0.02 0.08 0.19 -0.75 4.58 4.08 1xweA3 CYS 1658 HB2 -0.02 -0.05 0.03 -0.04 2.97 2.89 1xweA3 CYS 1658 HB3 -0.02 0.08 -0.01 -0.04 2.97 2.98