============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TRP 5 1.040 -6.382 92.575 2.672 -99.200 -91.000 TRP6 5 1.020 -6.539 93.555 4.824 -99.200 -91.000 TYR 24 0.840 9.702 97.863 27.140 -99.200 -91.000 TYR 71 0.840 15.109 101.584 1.669 -99.200 -91.000 HIS 112 0.900 5.165 83.720 11.030 -99.200 -91.000 TRP 123 1.040 2.425 70.484 3.968 -99.200 -91.000 TRP6 123 1.020 0.901 68.865 4.681 -99.200 -91.000 TYR 150 0.840 3.035 87.791 -0.298 -99.200 -91.000 HIS 160 0.900 -11.337 76.869 2.017 -99.200 -91.000 HIS 174 0.900 -22.905 76.529 11.043 -99.200 -91.000 PHE 223 1.000 -14.810 61.228 5.562 -99.200 -91.000 TRP 226 1.040 -11.143 52.841 5.730 -99.200 -91.000 TRP6 226 1.020 -13.483 52.596 5.459 -99.200 -91.000 TYR 258 0.840 -5.416 61.243 4.335 -99.200 -91.000 TYR 265 0.840 -9.434 72.575 -3.889 -99.200 -91.000 HIS 273 0.900 -1.899 74.831 13.180 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qpnD1 GLY 1502 HA2 0.00 -0.13 0.21 -0.51 4.01 3.58 1qpnD1 GLY 1502 HA3 0.04 0.04 0.12 -0.51 4.01 3.70 1qpnD1 LEU 1503 H -0.12 0.05 0.06 -0.55 8.37 7.82 1qpnD1 LEU 1503 HA -0.34 0.07 0.61 -0.75 4.35 3.93 1qpnD1 LEU 1503 HB2 -0.14 0.01 0.07 -0.04 1.64 1.54 1qpnD1 LEU 1503 HB3 -0.22 -0.02 -0.10 -0.04 1.64 1.26 1qpnD1 LEU 1503 HG -0.28 -0.05 -0.01 -0.04 1.64 1.25 1qpnD1 LEU 1503 HD13 -0.17 -0.01 -0.14 -0.04 0.93 0.57 1qpnD1 LEU 1503 HD23 -0.75 0.02 -0.08 -0.04 0.89 0.03 1qpnD1 SER 1504 H -0.09 0.09 0.20 -0.55 8.46 8.11 1qpnD1 SER 1504 HA 0.01 0.23 0.56 -0.75 4.49 4.54 1qpnD1 SER 1504 HB2 0.08 0.06 0.16 -0.04 3.95 4.21 1qpnD1 SER 1504 HB3 0.05 0.19 0.14 -0.04 3.93 4.28 1qpnD1 ASP 1505 H 0.05 0.25 0.15 -0.55 8.40 8.30 1qpnD1 ASP 1505 HA 0.02 0.11 0.35 -0.75 4.63 4.35 1qpnD1 ASP 1505 HB2 0.07 0.05 -0.01 -0.04 2.71 2.79 1qpnD1 ASP 1505 HB3 0.04 0.09 0.10 -0.04 2.70 2.89 1qpnD1 TRP 1506 H 0.25 0.11 -0.20 -0.55 7.97 7.58 1qpnD1 TRP 1506 HA -0.01 0.14 0.44 -0.75 4.62 4.43 1qpnD1 TRP 1506 HB2 -0.01 0.09 0.07 -0.04 3.23 3.34 1qpnD1 TRP 1506 HB3 -0.01 -0.04 0.09 -0.04 3.23 3.23 1qpnD1 TRP 1506 HD1 0.00 0.04 -0.04 -0.04 7.22 7.18 1qpnD1 TRP 1506 HE1 0.00 0.02 -0.05 -0.04 10.20 10.13 1qpnD1 TRP 1506 HE3 -0.01 0.02 0.10 -0.04 7.59 7.66 1qpnD1 TRP 1506 HZ2 -0.00 -0.02 -0.03 -0.04 7.44 7.35 1qpnD1 TRP 1506 HZ3 -0.01 0.05 -0.02 -0.04 7.13 7.11 1qpnD1 TRP 1506 HH2 -0.01 0.02 -0.02 -0.04 7.19 7.15 1qpnD1 GLU 1507 H -0.09 0.08 -0.25 -0.55 8.60 7.79 1qpnD1 GLU 1507 HA -0.72 0.02 0.34 -0.75 4.29 3.17 1qpnD1 GLU 1507 HB2 -0.20 -0.03 0.20 -0.04 2.09 2.02 1qpnD1 GLU 1507 HB3 -0.33 0.01 0.00 -0.04 1.99 1.63 1qpnD1 GLU 1507 HG2 -0.25 0.10 -0.03 -0.04 2.34 2.12 1qpnD1 GLU 1507 HG3 -0.32 -0.06 0.01 -0.04 2.34 1.93 1qpnD1 LEU 1508 H -0.12 0.66 -0.24 -0.55 8.37 8.13 1qpnD1 LEU 1508 HA -0.13 -0.02 0.30 -0.75 4.35 3.74 1qpnD1 LEU 1508 HB2 -0.06 0.14 -0.08 -0.04 1.64 1.60 1qpnD1 LEU 1508 HB3 -0.03 0.10 -0.01 -0.04 1.64 1.66 1qpnD1 LEU 1508 HG -0.05 -0.03 -0.00 -0.04 1.64 1.52 1qpnD1 LEU 1508 HD13 -0.08 -0.01 -0.04 -0.04 0.93 0.76 1qpnD1 LEU 1508 HD23 -0.02 0.02 -0.06 -0.04 0.89 0.79 1qpnD1 ALA 1509 H -0.07 0.42 -0.36 -0.55 8.40 7.85 1qpnD1 ALA 1509 HA -0.02 0.05 0.44 -0.75 4.34 4.05 1qpnD1 ALA 1509 HB3 0.11 0.05 0.08 -0.04 1.41 1.60 1qpnD1 ALA 1510 H -0.39 0.37 -0.16 -0.55 8.40 7.67 1qpnD1 ALA 1510 HA -0.21 0.06 0.53 -0.75 4.34 3.96 1qpnD1 ALA 1510 HB3 -0.67 0.02 0.08 -0.04 1.41 0.81 1qpnD1 ALA 1511 H -0.21 0.61 -0.15 -0.55 8.40 8.11 1qpnD1 ALA 1511 HA -0.11 -0.01 0.41 -0.75 4.34 3.88 1qpnD1 ALA 1511 HB3 -0.12 0.03 0.09 -0.04 1.41 1.36 1qpnD1 ARG 1512 H -0.08 0.58 -0.04 -0.55 8.46 8.37 1qpnD1 ARG 1512 HA -0.04 0.00 0.31 -0.75 4.34 3.87 1qpnD1 ARG 1512 HB2 -0.03 0.09 0.14 -0.04 1.90 2.06 1qpnD1 ARG 1512 HB3 -0.02 -0.01 -0.01 -0.04 1.80 1.72 1qpnD1 ARG 1512 HG2 -0.02 -0.04 0.04 -0.04 1.67 1.61 1qpnD1 ARG 1512 HG3 -0.04 0.17 0.10 -0.04 1.67 1.86 1qpnD1 ARG 1512 HD2 -0.01 0.01 -0.00 -0.04 3.22 3.18 1qpnD1 ARG 1512 HD3 -0.01 -0.00 -0.01 -0.04 3.22 3.17 1qpnD1 ALA 1513 H -0.05 0.46 -0.31 -0.55 8.40 7.96 1qpnD1 ALA 1513 HA -0.01 0.04 0.48 -0.75 4.34 4.09 1qpnD1 ALA 1513 HB3 -0.01 0.02 0.13 -0.04 1.41 1.51 1qpnD1 ALA 1514 H -0.06 0.51 -0.12 -0.55 8.40 8.19 1qpnD1 ALA 1514 HA -0.03 0.03 0.47 -0.75 4.34 4.05 1qpnD1 ALA 1514 HB3 -0.05 0.02 0.15 -0.04 1.41 1.48 1qpnD1 ILE 1515 H -0.04 0.74 0.04 -0.55 8.25 8.44 1qpnD1 ILE 1515 HA -0.03 -0.02 0.27 -0.75 4.18 3.65 1qpnD1 ILE 1515 HB -0.03 -0.06 0.07 -0.04 1.89 1.83 1qpnD1 ILE 1515 HG12 -0.03 -0.01 -0.10 -0.04 1.49 1.31 1qpnD1 ILE 1515 HG13 -0.02 0.18 0.03 -0.04 1.21 1.35 1qpnD1 ILE 1515 HG23 -0.04 0.08 -0.07 -0.04 0.93 0.87 1qpnD1 ILE 1515 HD13 -0.02 -0.03 -0.18 -0.04 0.88 0.61 1qpnD1 ALA 1516 H -0.02 0.53 -0.39 -0.55 8.40 7.97 1qpnD1 ALA 1516 HA -0.01 -0.01 0.32 -0.75 4.34 3.88 1qpnD1 ALA 1516 HB3 -0.01 0.03 0.13 -0.04 1.41 1.52 1qpnD1 ARG 1517 H -0.02 0.62 0.02 -0.55 8.46 8.53 1qpnD1 ARG 1517 HA -0.01 -0.01 0.43 -0.75 4.34 3.99 1qpnD1 ARG 1517 HB2 -0.02 0.08 0.17 -0.04 1.90 2.09 1qpnD1 ARG 1517 HB3 -0.01 -0.06 0.08 -0.04 1.80 1.77 1qpnD1 ARG 1517 HG2 -0.01 -0.06 0.08 -0.04 1.67 1.64 1qpnD1 ARG 1517 HG3 -0.01 0.36 0.19 -0.04 1.67 2.17 1qpnD1 ARG 1517 HD2 -0.01 -0.02 0.03 -0.04 3.22 3.18 1qpnD1 ARG 1517 HD3 -0.00 -0.05 0.02 -0.04 3.22 3.14 1qpnD1 GLY 1518 H -0.02 0.61 -0.27 -0.55 8.43 8.20 1qpnD1 GLY 1518 HA2 -0.01 -0.00 0.43 -0.51 4.01 3.92 1qpnD1 GLY 1518 HA3 -0.01 0.02 0.32 -0.51 4.01 3.83 1qpnD1 LEU 1519 H -0.01 0.69 0.09 -0.55 8.37 8.59 1qpnD1 LEU 1519 HA -0.00 -0.02 0.35 -0.75 4.35 3.92 1qpnD1 LEU 1519 HB2 -0.01 0.12 0.15 -0.04 1.64 1.86 1qpnD1 LEU 1519 HB3 -0.01 -0.03 0.05 -0.04 1.64 1.61 1qpnD1 LEU 1519 HG -0.01 0.05 0.12 -0.04 1.64 1.76 1qpnD1 LEU 1519 HD13 -0.01 0.00 -0.06 -0.04 0.93 0.82 1qpnD1 LEU 1519 HD23 -0.01 -0.03 -0.00 -0.04 0.89 0.81 1qpnD1 ASP 1520 H -0.01 0.51 -0.35 -0.55 8.40 8.00 1qpnD1 ASP 1520 HA -0.02 0.00 0.29 -0.75 4.63 4.15 1qpnD1 ASP 1520 HB2 -0.02 0.02 0.08 -0.04 2.71 2.75 1qpnD1 ASP 1520 HB3 -0.01 0.10 0.14 -0.04 2.70 2.89 1qpnD1 GLU 1521 H 0.00 0.48 -0.14 -0.55 8.60 8.40 1qpnD1 GLU 1521 HA 0.03 -0.01 0.36 -0.75 4.29 3.92 1qpnD1 GLU 1521 HB2 0.03 0.09 0.19 -0.04 2.09 2.36 1qpnD1 GLU 1521 HB3 0.06 -0.08 0.09 -0.04 1.99 2.01 1qpnD1 GLU 1521 HG2 0.02 -0.09 0.07 -0.04 2.34 2.31 1qpnD1 GLU 1521 HG3 0.01 0.44 0.23 -0.04 2.34 2.97 1qpnD1 ASP 1522 H 0.03 0.42 -0.15 -0.55 8.40 8.15 1qpnD1 ASP 1522 HA 0.08 0.03 0.51 -0.75 4.63 4.51 1qpnD1 ASP 1522 HB2 0.02 0.08 0.14 -0.04 2.71 2.91 1qpnD1 ASP 1522 HB3 0.03 0.01 -0.07 -0.04 2.70 2.62 1qpnD1 LEU 1523 H 0.01 0.57 -0.02 -0.55 8.37 8.38 1qpnD1 LEU 1523 HA 0.03 0.25 0.82 -0.75 4.35 4.70 1qpnD1 LEU 1523 HB2 -0.01 0.07 0.04 -0.04 1.64 1.70 1qpnD1 LEU 1523 HB3 -0.01 -0.09 0.06 -0.04 1.64 1.57 1qpnD1 LEU 1523 HG 0.01 -0.00 -0.02 -0.04 1.64 1.58 1qpnD1 LEU 1523 HD13 -0.00 -0.02 -0.02 -0.04 0.93 0.85 1qpnD1 LEU 1523 HD23 0.01 0.01 0.00 -0.04 0.89 0.87 1qpnD1 ARG 1524 H -0.04 0.38 -0.23 -0.55 8.46 8.01 1qpnD1 ARG 1524 HA -0.17 -0.02 0.38 -0.75 4.34 3.78 1qpnD1 ARG 1524 HB2 -0.18 0.14 0.15 -0.04 1.90 1.97 1qpnD1 ARG 1524 HB3 -0.46 0.08 0.10 -0.04 1.80 1.48 1qpnD1 ARG 1524 HG2 -0.82 -0.01 -0.19 -0.04 1.67 0.61 1qpnD1 ARG 1524 HG3 -0.29 -0.05 0.06 -0.04 1.67 1.35 1qpnD1 ARG 1524 HD2 -0.50 -0.01 -0.02 -0.04 3.22 2.65 1qpnD1 ARG 1524 HD3 -0.20 -0.06 -0.01 -0.04 3.22 2.91 1qpnD1 TYR 1525 H 0.04 0.21 -0.34 -0.55 8.29 7.65 1qpnD1 TYR 1525 HA -0.00 0.13 0.73 -0.75 4.56 4.66 1qpnD1 TYR 1525 HB2 -0.00 0.06 0.07 -0.04 3.06 3.15 1qpnD1 TYR 1525 HB3 -0.00 -0.06 0.18 -0.04 2.98 3.06 1qpnD1 TYR 1525 HD2 -0.00 0.06 0.02 -0.04 7.15 7.18 1qpnD1 TYR 1525 HE2 -0.00 0.06 0.03 -0.04 6.85 6.89 1qpnD1 GLY 1526 H -0.01 0.43 -0.42 -0.55 8.43 7.88 1qpnD1 GLY 1526 HA2 0.01 -0.02 0.35 -0.51 4.01 3.83 1qpnD1 GLY 1526 HA3 0.03 0.15 0.88 -0.51 4.01 4.57 1qpnD1 PRO 1527 HA 0.01 0.13 0.51 -0.51 4.44 4.58 1qpnD1 PRO 1527 HB2 0.01 -0.01 -0.02 -0.04 2.28 2.22 1qpnD1 PRO 1527 HB3 0.01 0.06 0.09 -0.04 2.02 2.13 1qpnD1 PRO 1527 HG2 0.01 -0.03 -0.11 -0.04 2.03 1.86 1qpnD1 PRO 1527 HG3 0.01 0.05 0.02 -0.04 2.03 2.07 1qpnD1 PRO 1527 HD2 0.02 0.11 0.21 -0.04 3.68 3.98 1qpnD1 PRO 1527 HD3 0.01 0.13 0.19 -0.04 3.65 3.94 1qpnD1 ASP 1528 H 0.01 0.16 0.11 -0.55 8.40 8.14 1qpnD1 ASP 1528 HA 0.02 0.14 0.54 -0.75 4.63 4.57 1qpnD1 ASP 1528 HB2 0.01 0.14 0.16 -0.04 2.71 2.97 1qpnD1 ASP 1528 HB3 0.01 -0.02 0.22 -0.04 2.70 2.87 1qpnD1 VAL 1529 H 0.02 0.55 0.29 -0.55 8.24 8.55 1qpnD1 VAL 1529 HA 0.01 0.05 0.28 -0.75 4.13 3.71 1qpnD1 VAL 1529 HB 0.01 0.08 0.10 -0.04 2.12 2.27 1qpnD1 VAL 1529 HG13 0.01 0.04 0.12 -0.04 0.97 1.10 1qpnD1 VAL 1529 HG23 0.01 -0.00 -0.11 -0.04 0.95 0.81 1qpnD1 THR 1530 H 0.01 0.08 -0.27 -0.55 8.28 7.55 1qpnD1 THR 1530 HA 0.00 0.15 0.44 -0.75 4.39 4.23 1qpnD1 THR 1530 HB 0.00 0.04 0.03 -0.04 4.32 4.36 1qpnD1 THR 1530 HG23 0.00 0.00 0.03 -0.04 1.22 1.21 1qpnD1 THR 1531 H 0.01 0.15 -0.13 -0.55 8.28 7.76 1qpnD1 THR 1531 HA 0.00 0.05 0.39 -0.75 4.39 4.08 1qpnD1 THR 1531 HB 0.00 0.01 -0.04 -0.04 4.32 4.26 1qpnD1 THR 1531 HG23 0.00 -0.00 0.00 -0.04 1.22 1.18 1qpnD1 LEU 1532 H 0.01 0.48 -0.10 -0.55 8.37 8.21 1qpnD1 LEU 1532 HA 0.00 0.02 0.34 -0.75 4.35 3.96 1qpnD1 LEU 1532 HB2 0.01 0.05 0.07 -0.04 1.64 1.73 1qpnD1 LEU 1532 HB3 0.01 0.02 -0.07 -0.04 1.64 1.56 1qpnD1 LEU 1532 HG 0.01 -0.01 0.00 -0.04 1.64 1.59 1qpnD1 LEU 1532 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 1qpnD1 LEU 1532 HD23 0.01 -0.01 -0.16 -0.04 0.89 0.68 1qpnD1 ALA 1533 H 0.00 0.41 -0.32 -0.55 8.40 7.94 1qpnD1 ALA 1533 HA 0.00 0.02 0.37 -0.75 4.34 3.98 1qpnD1 ALA 1533 HB3 0.00 -0.02 0.09 -0.04 1.41 1.44 1qpnD1 THR 1534 H 0.00 0.37 -0.11 -0.55 8.28 7.99 1qpnD1 THR 1534 HA 0.00 0.22 1.04 -0.75 4.39 4.90 1qpnD1 THR 1534 HB 0.00 -0.07 0.04 -0.04 4.32 4.25 1qpnD1 THR 1534 HG23 0.00 -0.01 -0.05 -0.04 1.22 1.13 1qpnD1 VAL 1535 H 0.00 0.82 0.13 -0.55 8.24 8.65 1qpnD1 VAL 1535 HA 0.00 0.23 1.15 -0.75 4.13 4.76 1qpnD1 VAL 1535 HB 0.00 -0.01 0.02 -0.04 2.12 2.09 1qpnD1 VAL 1535 HG13 0.00 -0.01 0.00 -0.04 0.97 0.92 1qpnD1 VAL 1535 HG23 0.01 -0.03 -0.16 -0.04 0.95 0.72 1qpnD1 PRO 1536 HA 0.00 0.15 0.63 -0.51 4.44 4.72 1qpnD1 PRO 1536 HB2 0.00 -0.17 0.00 -0.04 2.28 2.07 1qpnD1 PRO 1536 HB3 0.00 0.12 0.12 -0.04 2.02 2.22 1qpnD1 PRO 1536 HG2 0.00 -0.12 0.12 -0.04 2.03 1.99 1qpnD1 PRO 1536 HG3 0.00 0.08 0.09 -0.04 2.03 2.16 1qpnD1 PRO 1536 HD2 0.00 0.08 0.31 -0.04 3.68 4.03 1qpnD1 PRO 1536 HD3 0.00 0.26 0.12 -0.04 3.65 3.99 1qpnD1 ALA 1537 H 0.00 0.19 0.19 -0.55 8.40 8.23 1qpnD1 ALA 1537 HA 0.01 0.09 0.28 -0.75 4.34 3.96 1qpnD1 ALA 1537 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 1qpnD1 SER 1538 H 0.00 0.02 -0.26 -0.55 8.46 7.68 1qpnD1 SER 1538 HA 0.01 0.19 0.62 -0.75 4.49 4.55 1qpnD1 SER 1538 HB2 0.00 0.02 0.07 -0.04 3.95 4.01 1qpnD1 SER 1538 HB3 0.00 0.01 0.05 -0.04 3.93 3.95 1qpnD1 ALA 1539 H 0.01 0.28 -0.38 -0.55 8.40 7.77 1qpnD1 ALA 1539 HA 0.01 0.04 0.42 -0.75 4.34 4.05 1qpnD1 ALA 1539 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 1qpnD1 THR 1540 H 0.01 0.26 0.26 -0.55 8.28 8.26 1qpnD1 THR 1540 HA 0.02 0.11 0.98 -0.75 4.39 4.73 1qpnD1 THR 1540 HB 0.01 -0.00 0.09 -0.04 4.32 4.37 1qpnD1 THR 1540 HG23 0.01 -0.01 -0.18 -0.04 1.22 1.00 1qpnD1 THR 1541 H 0.02 0.60 0.31 -0.55 8.28 8.67 1qpnD1 THR 1541 HA 0.01 0.23 0.94 -0.75 4.39 4.82 1qpnD1 THR 1541 HB 0.01 0.14 -0.20 -0.04 4.32 4.23 1qpnD1 THR 1541 HG23 0.01 -0.00 0.07 -0.04 1.22 1.25 1qpnD1 THR 1542 H 0.01 0.23 0.24 -0.55 8.28 8.21 1qpnD1 THR 1542 HA 0.02 0.44 1.08 -0.75 4.39 5.17 1qpnD1 THR 1542 HB 0.01 -0.05 0.17 -0.04 4.32 4.41 1qpnD1 THR 1542 HG23 0.01 0.01 -0.05 -0.04 1.22 1.15 1qpnD1 ALA 1543 H 0.01 0.58 0.38 -0.55 8.40 8.83 1qpnD1 ALA 1543 HA 0.00 0.37 0.87 -0.75 4.34 4.83 1qpnD1 ALA 1543 HB3 -0.00 -0.04 -0.18 -0.04 1.41 1.15 1qpnD1 SER 1544 H -0.00 0.45 0.27 -0.55 8.46 8.63 1qpnD1 SER 1544 HA 0.00 0.36 1.17 -0.75 4.49 5.27 1qpnD1 SER 1544 HB2 0.00 0.02 0.06 -0.04 3.95 4.00 1qpnD1 SER 1544 HB3 0.00 0.03 -0.10 -0.04 3.93 3.82 1qpnD1 LEU 1545 H -0.00 0.47 0.32 -0.55 8.37 8.61 1qpnD1 LEU 1545 HA -0.00 0.29 0.92 -0.75 4.35 4.80 1qpnD1 LEU 1545 HB2 -0.00 -0.14 0.23 -0.04 1.64 1.68 1qpnD1 LEU 1545 HB3 -0.00 0.05 0.01 -0.04 1.64 1.66 1qpnD1 LEU 1545 HG -0.02 -0.01 -0.05 -0.04 1.64 1.52 1qpnD1 LEU 1545 HD13 -0.01 -0.01 -0.09 -0.04 0.93 0.77 1qpnD1 LEU 1545 HD23 -0.02 0.01 -0.14 -0.04 0.89 0.70 1qpnD1 VAL 1546 H -0.00 0.65 0.27 -0.55 8.24 8.61 1qpnD1 VAL 1546 HA 0.00 0.29 1.02 -0.75 4.13 4.69 1qpnD1 VAL 1546 HB 0.00 0.16 -0.25 -0.04 2.12 1.99 1qpnD1 VAL 1546 HG13 0.00 -0.01 -0.26 -0.04 0.97 0.66 1qpnD1 VAL 1546 HG23 0.00 0.03 -0.25 -0.04 0.95 0.68 1qpnD1 THR 1547 H 0.00 0.55 0.21 -0.55 8.28 8.49 1qpnD1 THR 1547 HA 0.00 0.00 0.76 -0.75 4.39 4.40 1qpnD1 THR 1547 HB 0.00 0.11 0.05 -0.04 4.32 4.44 1qpnD1 THR 1547 HG23 0.00 -0.05 -0.08 -0.04 1.22 1.06 1qpnD1 ARG 1548 H 0.00 0.77 0.31 -0.55 8.46 9.00 1qpnD1 ARG 1548 HA 0.00 0.13 0.72 -0.75 4.34 4.44 1qpnD1 ARG 1548 HB2 0.00 0.02 -0.08 -0.04 1.90 1.80 1qpnD1 ARG 1548 HB3 0.00 -0.04 0.02 -0.04 1.80 1.74 1qpnD1 ARG 1548 HG2 0.00 -0.04 -0.07 -0.04 1.67 1.53 1qpnD1 ARG 1548 HG3 0.00 0.04 -0.06 -0.04 1.67 1.61 1qpnD1 ARG 1548 HD2 0.00 0.01 -0.30 -0.04 3.22 2.89 1qpnD1 ARG 1548 HD3 0.00 -0.04 -0.20 -0.04 3.22 2.95 1qpnD1 GLU 1549 H 0.00 0.24 0.01 -0.55 8.60 8.30 1qpnD1 GLU 1549 HA 0.00 0.08 0.51 -0.75 4.29 4.12 1qpnD1 GLU 1549 HB2 0.00 0.00 0.18 -0.04 2.09 2.23 1qpnD1 GLU 1549 HB3 0.00 0.07 -0.00 -0.04 1.99 2.02 1qpnD1 GLU 1549 HG2 0.00 -0.04 -0.01 -0.04 2.34 2.26 1qpnD1 GLU 1549 HG3 0.00 0.13 -0.10 -0.04 2.34 2.33 1qpnD1 ALA 1550 H -0.00 0.07 0.14 -0.55 8.40 8.06 1qpnD1 ALA 1550 HA -0.00 0.31 0.66 -0.75 4.34 4.55 1qpnD1 ALA 1550 HB3 -0.00 -0.03 0.15 -0.04 1.41 1.49 1qpnD1 GLY 1551 H -0.00 0.53 0.36 -0.55 8.43 8.78 1qpnD1 GLY 1551 HA2 -0.00 0.04 0.34 -0.51 4.01 3.88 1qpnD1 GLY 1551 HA3 -0.00 0.08 0.45 -0.51 4.01 4.02 1qpnD1 VAL 1552 H -0.01 0.22 0.17 -0.55 8.24 8.08 1qpnD1 VAL 1552 HA -0.01 0.39 0.87 -0.75 4.13 4.63 1qpnD1 VAL 1552 HB -0.02 -0.07 -0.19 -0.04 2.12 1.80 1qpnD1 VAL 1552 HG13 -0.02 0.03 -0.27 -0.04 0.97 0.67 1qpnD1 VAL 1552 HG23 -0.00 0.00 -0.13 -0.04 0.95 0.78 1qpnD1 VAL 1553 H -0.00 0.51 0.20 -0.55 8.24 8.39 1qpnD1 VAL 1553 HA -0.00 0.18 0.89 -0.75 4.13 4.44 1qpnD1 VAL 1553 HB 0.00 0.07 -0.04 -0.04 2.12 2.11 1qpnD1 VAL 1553 HG13 0.01 0.05 0.10 -0.04 0.97 1.08 1qpnD1 VAL 1553 HG23 0.01 -0.04 -0.20 -0.04 0.95 0.69 1qpnD1 ALA 1554 H 0.01 0.38 0.20 -0.55 8.40 8.45 1qpnD1 ALA 1554 HA 0.04 0.02 0.60 -0.75 4.34 4.24 1qpnD1 ALA 1554 HB3 -0.04 0.06 -0.13 -0.04 1.41 1.26 1qpnD1 GLY 1555 H 0.20 0.15 0.12 -0.55 8.43 8.36 1qpnD1 GLY 1555 HA2 0.10 0.01 0.26 -0.51 4.01 3.87 1qpnD1 GLY 1555 HA3 0.07 0.25 0.64 -0.51 4.01 4.46 1qpnD1 LEU 1556 H 0.06 0.15 -0.01 -0.55 8.37 8.01 1qpnD1 LEU 1556 HA 0.01 0.13 0.23 -0.75 4.35 3.96 1qpnD1 LEU 1556 HB2 0.03 -0.02 0.07 -0.04 1.64 1.68 1qpnD1 LEU 1556 HB3 0.02 0.07 -0.03 -0.04 1.64 1.65 1qpnD1 LEU 1556 HG 0.01 0.01 -0.04 -0.04 1.64 1.57 1qpnD1 LEU 1556 HD13 0.01 -0.01 -0.15 -0.04 0.93 0.74 1qpnD1 LEU 1556 HD23 0.02 0.07 -0.07 -0.04 0.89 0.86 1qpnD1 ASP 1557 H 0.00 0.11 -0.08 -0.55 8.40 7.89 1qpnD1 ASP 1557 HA -0.01 0.12 0.40 -0.75 4.63 4.38 1qpnD1 ASP 1557 HB2 -0.08 -0.02 0.02 -0.04 2.71 2.59 1qpnD1 ASP 1557 HB3 -0.05 0.06 0.06 -0.04 2.70 2.73 1qpnD1 VAL 1558 H -0.03 0.16 -0.50 -0.55 8.24 7.31 1qpnD1 VAL 1558 HA -0.06 0.03 0.34 -0.75 4.13 3.69 1qpnD1 VAL 1558 HB -0.02 0.25 0.09 -0.04 2.12 2.40 1qpnD1 VAL 1558 HG13 -0.04 0.00 -0.04 -0.04 0.97 0.86 1qpnD1 VAL 1558 HG23 -0.08 -0.03 -0.03 -0.04 0.95 0.77 1qpnD1 ALA 1559 H -0.03 0.32 -0.29 -0.55 8.40 7.85 1qpnD1 ALA 1559 HA -0.05 0.03 0.42 -0.75 4.34 4.00 1qpnD1 ALA 1559 HB3 -0.04 0.06 0.08 -0.04 1.41 1.48 1qpnD1 LEU 1560 H -0.05 0.40 -0.08 -0.55 8.37 8.10 1qpnD1 LEU 1560 HA -0.20 0.02 0.37 -0.75 4.35 3.79 1qpnD1 LEU 1560 HB2 -0.01 0.05 0.21 -0.04 1.64 1.85 1qpnD1 LEU 1560 HB3 0.05 0.01 0.01 -0.04 1.64 1.66 1qpnD1 LEU 1560 HG 0.13 0.03 -0.01 -0.04 1.64 1.75 1qpnD1 LEU 1560 HD13 -0.08 -0.01 -0.09 -0.04 0.93 0.71 1qpnD1 LEU 1560 HD23 0.03 0.02 -0.06 -0.04 0.89 0.83 1qpnD1 LEU 1561 H -0.04 0.62 -0.11 -0.55 8.37 8.30 1qpnD1 LEU 1561 HA 0.00 0.01 0.33 -0.75 4.35 3.94 1qpnD1 LEU 1561 HB2 -0.04 0.08 0.00 -0.04 1.64 1.64 1qpnD1 LEU 1561 HB3 -0.03 -0.02 -0.04 -0.04 1.64 1.51 1qpnD1 LEU 1561 HG -0.04 0.20 0.01 -0.04 1.64 1.77 1qpnD1 LEU 1561 HD13 -0.07 -0.03 -0.05 -0.04 0.93 0.74 1qpnD1 LEU 1561 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 1qpnD1 THR 1562 H -0.06 0.42 -0.49 -0.55 8.28 7.60 1qpnD1 THR 1562 HA -0.04 0.05 0.55 -0.75 4.39 4.19 1qpnD1 THR 1562 HB -0.07 0.17 0.12 -0.04 4.32 4.50 1qpnD1 THR 1562 HG23 -0.04 -0.02 -0.02 -0.04 1.22 1.10 1qpnD1 LEU 1563 H -0.16 0.42 -0.13 -0.55 8.37 7.95 1qpnD1 LEU 1563 HA -0.12 0.03 0.40 -0.75 4.35 3.91 1qpnD1 LEU 1563 HB2 -0.60 0.17 0.16 -0.04 1.64 1.32 1qpnD1 LEU 1563 HB3 -0.92 0.01 -0.14 -0.04 1.64 0.56 1qpnD1 LEU 1563 HG -0.43 -0.02 -0.13 -0.04 1.64 1.03 1qpnD1 LEU 1563 HD13 -0.14 -0.01 -0.14 -0.04 0.93 0.60 1qpnD1 LEU 1563 HD23 -0.47 0.03 -0.16 -0.04 0.89 0.26 1qpnD1 ASN 1564 H 0.01 0.53 -0.11 -0.55 8.53 8.41 1qpnD1 ASN 1564 HA 0.21 0.03 -0.08 -0.75 4.76 4.16 1qpnD1 ASN 1564 HB2 0.04 0.16 0.09 -0.04 2.88 3.14 1qpnD1 ASN 1564 HB3 0.06 -0.03 -0.10 -0.04 2.79 2.67 1qpnD1 ASN 1564 HD21 0.08 -0.01 -0.06 -0.04 7.03 7.00 1qpnD1 ASN 1564 HD22 0.04 -0.01 -0.02 -0.04 7.74 7.70 1qpnD1 GLU 1565 H 0.01 0.36 -0.43 -0.55 8.60 7.99 1qpnD1 GLU 1565 HA 0.01 0.02 0.40 -0.75 4.29 3.98 1qpnD1 GLU 1565 HB2 -0.01 0.05 0.12 -0.04 2.09 2.20 1qpnD1 GLU 1565 HB3 -0.01 0.11 0.08 -0.04 1.99 2.13 1qpnD1 GLU 1565 HG2 -0.01 -0.03 -0.07 -0.04 2.34 2.18 1qpnD1 GLU 1565 HG3 -0.00 0.04 -0.18 -0.04 2.34 2.15 1qpnD1 VAL 1566 H -0.00 0.34 -0.24 -0.55 8.24 7.79 1qpnD1 VAL 1566 HA 0.01 0.13 0.70 -0.75 4.13 4.21 1qpnD1 VAL 1566 HB -0.02 0.01 0.14 -0.04 2.12 2.22 1qpnD1 VAL 1566 HG13 0.00 -0.00 -0.10 -0.04 0.97 0.82 1qpnD1 VAL 1566 HG23 -0.01 -0.02 -0.05 -0.04 0.95 0.84 1qpnD1 LEU 1567 H 0.04 0.89 0.13 -0.55 8.37 8.88 1qpnD1 LEU 1567 HA 0.04 0.13 0.87 -0.75 4.35 4.65 1qpnD1 LEU 1567 HB2 0.18 0.09 -0.02 -0.04 1.64 1.85 1qpnD1 LEU 1567 HB3 0.13 -0.03 0.08 -0.04 1.64 1.77 1qpnD1 LEU 1567 HG 0.02 -0.05 -0.14 -0.04 1.64 1.44 1qpnD1 LEU 1567 HD13 0.06 0.01 -0.10 -0.04 0.93 0.86 1qpnD1 LEU 1567 HD23 0.04 -0.01 0.05 -0.04 0.89 0.93 1qpnD1 GLY 1568 H 0.08 0.35 -0.12 -0.55 8.43 8.19 1qpnD1 GLY 1568 HA2 0.04 0.09 0.41 -0.51 4.01 4.04 1qpnD1 GLY 1568 HA3 0.03 0.14 0.78 -0.51 4.01 4.46 1qpnD1 THR 1569 H 0.03 0.18 0.14 -0.55 8.28 8.08 1qpnD1 THR 1569 HA 0.08 -0.00 0.36 -0.75 4.39 4.08 1qpnD1 THR 1569 HB -0.02 0.01 0.05 -0.04 4.32 4.32 1qpnD1 THR 1569 HG23 -0.02 0.01 -0.02 -0.04 1.22 1.14 1qpnD1 ASN 1570 H -0.05 0.08 -0.44 -0.55 8.53 7.58 1qpnD1 ASN 1570 HA -0.26 0.24 0.92 -0.75 4.76 4.91 1qpnD1 ASN 1570 HB2 -0.06 -0.00 0.05 -0.04 2.88 2.83 1qpnD1 ASN 1570 HB3 -0.09 0.03 0.18 -0.04 2.79 2.87 1qpnD1 ASN 1570 HD21 -0.04 -0.01 -0.03 -0.04 7.03 6.91 1qpnD1 ASN 1570 HD22 -0.04 0.02 0.00 -0.04 7.74 7.67 1qpnD1 GLY 1571 H -0.06 0.66 -0.33 -0.55 8.43 8.15 1qpnD1 GLY 1571 HA2 0.00 0.12 0.66 -0.51 4.01 4.28 1qpnD1 GLY 1571 HA3 0.08 0.14 0.23 -0.51 4.01 3.95 1qpnD1 TYR 1572 H -0.41 0.26 -0.27 -0.55 8.29 7.32 1qpnD1 TYR 1572 HA -0.00 0.20 0.82 -0.75 4.56 4.82 1qpnD1 TYR 1572 HB2 -0.00 -0.03 -0.07 -0.04 3.06 2.92 1qpnD1 TYR 1572 HB3 -0.00 0.00 -0.25 -0.04 2.98 2.69 1qpnD1 TYR 1572 HD2 -0.00 -0.01 -0.40 -0.04 7.15 6.69 1qpnD1 TYR 1572 HE2 -0.00 -0.04 -0.21 -0.04 6.85 6.55 1qpnD1 ARG 1573 H 0.14 0.57 0.30 -0.55 8.46 8.92 1qpnD1 ARG 1573 HA -0.05 0.15 0.90 -0.75 4.34 4.58 1qpnD1 ARG 1573 HB2 -0.02 0.04 -0.11 -0.04 1.90 1.77 1qpnD1 ARG 1573 HB3 0.03 -0.04 0.14 -0.04 1.80 1.88 1qpnD1 ARG 1573 HG2 0.01 0.01 -0.32 -0.04 1.67 1.34 1qpnD1 ARG 1573 HG3 -0.02 0.02 0.01 -0.04 1.67 1.64 1qpnD1 ARG 1573 HD2 -0.01 0.02 -0.05 -0.04 3.22 3.14 1qpnD1 ARG 1573 HD3 -0.01 0.01 -0.05 -0.04 3.22 3.13 1qpnD1 VAL 1574 H 0.05 0.21 0.13 -0.55 8.24 8.08 1qpnD1 VAL 1574 HA 0.09 0.07 0.81 -0.75 4.13 4.34 1qpnD1 VAL 1574 HB 0.07 0.02 0.12 -0.04 2.12 2.29 1qpnD1 VAL 1574 HG13 0.05 0.01 -0.21 -0.04 0.97 0.77 1qpnD1 VAL 1574 HG23 0.19 -0.01 -0.08 -0.04 0.95 1.02 1qpnD1 LEU 1575 H 0.04 0.53 0.48 -0.55 8.37 8.87 1qpnD1 LEU 1575 HA 0.02 0.11 0.69 -0.75 4.35 4.41 1qpnD1 LEU 1575 HB2 0.02 0.10 0.08 -0.04 1.64 1.79 1qpnD1 LEU 1575 HB3 0.02 -0.02 -0.00 -0.04 1.64 1.59 1qpnD1 LEU 1575 HG 0.01 -0.00 -0.04 -0.04 1.64 1.57 1qpnD1 LEU 1575 HD13 0.03 0.03 -0.23 -0.04 0.93 0.71 1qpnD1 LEU 1575 HD23 0.02 -0.01 -0.16 -0.04 0.89 0.69 1qpnD1 ASP 1576 H 0.02 0.38 0.30 -0.55 8.40 8.56 1qpnD1 ASP 1576 HA 0.02 0.13 0.51 -0.75 4.63 4.54 1qpnD1 ASP 1576 HB2 0.01 0.12 -0.25 -0.04 2.71 2.55 1qpnD1 ASP 1576 HB3 0.01 -0.09 -0.05 -0.04 2.70 2.53 1qpnD1 ARG 1577 H 0.01 0.34 0.21 -0.55 8.46 8.46 1qpnD1 ARG 1577 HA 0.01 0.17 0.69 -0.75 4.34 4.46 1qpnD1 ARG 1577 HB2 0.02 0.06 0.20 -0.04 1.90 2.13 1qpnD1 ARG 1577 HB3 0.02 -0.04 -0.06 -0.04 1.80 1.67 1qpnD1 ARG 1577 HG2 0.02 -0.06 -0.14 -0.04 1.67 1.45 1qpnD1 ARG 1577 HG3 0.02 0.05 -0.31 -0.04 1.67 1.38 1qpnD1 ARG 1577 HD2 0.03 -0.07 -0.08 -0.04 3.22 3.06 1qpnD1 ARG 1577 HD3 0.02 -0.02 -0.09 -0.04 3.22 3.09 1qpnD1 VAL 1578 H 0.01 0.47 0.34 -0.55 8.24 8.51 1qpnD1 VAL 1578 HA 0.01 0.10 0.74 -0.75 4.13 4.23 1qpnD1 VAL 1578 HB 0.01 0.10 0.22 -0.04 2.12 2.40 1qpnD1 VAL 1578 HG13 0.01 -0.03 -0.12 -0.04 0.97 0.79 1qpnD1 VAL 1578 HG23 0.01 0.00 0.00 -0.04 0.95 0.92 1qpnD1 GLU 1579 H 0.01 0.14 0.14 -0.55 8.60 8.34 1qpnD1 GLU 1579 HA 0.02 0.08 0.80 -0.75 4.29 4.44 1qpnD1 GLU 1579 HB2 0.01 0.01 0.09 -0.04 2.09 2.17 1qpnD1 GLU 1579 HB3 0.02 0.12 0.10 -0.04 1.99 2.18 1qpnD1 GLU 1579 HG2 0.01 -0.01 0.02 -0.04 2.34 2.32 1qpnD1 GLU 1579 HG3 0.01 0.04 0.03 -0.04 2.34 2.38 1qpnD1 ASP 1580 H 0.04 0.06 0.16 -0.55 8.40 8.11 1qpnD1 ASP 1580 HA 0.03 0.00 0.48 -0.75 4.63 4.38 1qpnD1 ASP 1580 HB2 0.08 0.05 0.19 -0.04 2.71 2.99 1qpnD1 ASP 1580 HB3 0.05 0.14 0.06 -0.04 2.70 2.92 1qpnD1 GLY 1581 H -0.01 0.82 0.39 -0.55 8.43 9.09 1qpnD1 GLY 1581 HA2 -0.03 0.08 0.30 -0.51 4.01 3.85 1qpnD1 GLY 1581 HA3 -0.01 0.16 0.66 -0.51 4.01 4.30 1qpnD1 ALA 1582 H 0.00 0.14 0.02 -0.55 8.40 8.01 1qpnD1 ALA 1582 HA 0.00 0.11 0.63 -0.75 4.34 4.33 1qpnD1 ALA 1582 HB3 0.00 -0.01 0.08 -0.04 1.41 1.45 1qpnD1 ARG 1583 H -0.00 0.14 0.24 -0.55 8.46 8.29 1qpnD1 ARG 1583 HA -0.00 0.16 0.69 -0.75 4.34 4.43 1qpnD1 ARG 1583 HB2 -0.00 -0.05 0.06 -0.04 1.90 1.86 1qpnD1 ARG 1583 HB3 -0.00 0.01 0.03 -0.04 1.80 1.80 1qpnD1 ARG 1583 HG2 -0.00 -0.01 0.14 -0.04 1.67 1.76 1qpnD1 ARG 1583 HG3 -0.00 -0.02 0.05 -0.04 1.67 1.66 1qpnD1 ARG 1583 HD2 -0.00 0.01 -0.08 -0.04 3.22 3.11 1qpnD1 ARG 1583 HD3 -0.00 0.06 0.01 -0.04 3.22 3.25 1qpnD1 VAL 1584 H -0.00 0.76 0.39 -0.55 8.24 8.83 1qpnD1 VAL 1584 HA 0.00 0.18 0.94 -0.75 4.13 4.49 1qpnD1 VAL 1584 HB 0.00 0.02 -0.19 -0.04 2.12 1.91 1qpnD1 VAL 1584 HG13 0.00 0.02 -0.15 -0.04 0.97 0.80 1qpnD1 VAL 1584 HG23 0.00 -0.01 -0.21 -0.04 0.95 0.68 1qpnD1 PRO 1585 HA -0.00 0.11 0.66 -0.51 4.44 4.69 1qpnD1 PRO 1585 HB2 0.00 -0.00 -0.05 -0.04 2.28 2.19 1qpnD1 PRO 1585 HB3 -0.00 0.03 0.04 -0.04 2.02 2.06 1qpnD1 PRO 1585 HG2 0.00 -0.04 -0.13 -0.04 2.03 1.82 1qpnD1 PRO 1585 HG3 0.00 0.05 -0.01 -0.04 2.03 2.03 1qpnD1 PRO 1585 HD2 0.00 0.09 0.21 -0.04 3.68 3.93 1qpnD1 PRO 1585 HD3 0.00 0.19 0.12 -0.04 3.65 3.92 1qpnD1 PRO 1586 HA 0.00 0.09 -0.12 -0.51 4.44 3.90 1qpnD1 PRO 1586 HB2 0.00 -0.09 0.09 -0.04 2.28 2.24 1qpnD1 PRO 1586 HB3 0.00 0.14 -0.09 -0.04 2.02 2.03 1qpnD1 PRO 1586 HG2 -0.00 0.05 0.04 -0.04 2.03 2.08 1qpnD1 PRO 1586 HG3 -0.00 -0.05 -0.03 -0.04 2.03 1.90 1qpnD1 PRO 1586 HD2 -0.00 0.11 0.13 -0.04 3.68 3.88 1qpnD1 PRO 1586 HD3 -0.00 0.11 0.15 -0.04 3.65 3.87 1qpnD1 GLY 1587 H 0.00 0.05 -0.06 -0.55 8.43 7.88 1qpnD1 GLY 1587 HA2 0.00 0.24 0.21 -0.51 4.01 3.95 1qpnD1 GLY 1587 HA3 0.00 -0.07 0.33 -0.51 4.01 3.76 1qpnD1 GLU 1588 H 0.00 0.60 -0.68 -0.55 8.60 7.97 1qpnD1 GLU 1588 HA 0.00 -0.03 0.41 -0.75 4.29 3.92 1qpnD1 GLU 1588 HB2 0.00 0.11 0.01 -0.04 2.09 2.16 1qpnD1 GLU 1588 HB3 0.00 -0.02 0.03 -0.04 1.99 1.97 1qpnD1 GLU 1588 HG2 0.00 -0.03 -0.09 -0.04 2.34 2.19 1qpnD1 GLU 1588 HG3 0.00 0.04 -0.37 -0.04 2.34 1.97 1qpnD1 ALA 1589 H 0.00 0.14 0.14 -0.55 8.40 8.13 1qpnD1 ALA 1589 HA 0.00 0.18 0.78 -0.75 4.34 4.54 1qpnD1 ALA 1589 HB3 0.00 -0.00 0.04 -0.04 1.41 1.41 1qpnD1 LEU 1590 H 0.00 0.65 0.32 -0.55 8.37 8.80 1qpnD1 LEU 1590 HA 0.01 0.07 0.47 -0.75 4.35 4.15 1qpnD1 LEU 1590 HB2 0.00 -0.03 0.02 -0.04 1.64 1.59 1qpnD1 LEU 1590 HB3 0.01 -0.09 0.01 -0.04 1.64 1.53 1qpnD1 LEU 1590 HG 0.00 0.13 -0.09 -0.04 1.64 1.64 1qpnD1 LEU 1590 HD13 0.00 -0.03 -0.15 -0.04 0.93 0.72 1qpnD1 LEU 1590 HD23 0.00 -0.00 -0.18 -0.04 0.89 0.68 1qpnD1 MET 1591 H 0.00 0.30 0.08 -0.55 8.47 8.31 1qpnD1 MET 1591 HA 0.01 0.25 0.74 -0.75 4.52 4.77 1qpnD1 MET 1591 HB2 0.00 0.07 -0.15 -0.04 2.15 2.04 1qpnD1 MET 1591 HB3 -0.00 -0.11 -0.01 -0.04 2.03 1.86 1qpnD1 MET 1591 HG2 0.00 -0.04 -0.26 -0.04 2.63 2.29 1qpnD1 MET 1591 HG3 0.01 0.12 0.07 -0.04 2.56 2.73 1qpnD1 MET 1591 HE3 0.01 0.01 -0.05 -0.04 2.10 2.03 1qpnD1 THR 1592 H 0.01 0.79 0.35 -0.55 8.28 8.88 1qpnD1 THR 1592 HA 0.01 0.34 1.24 -0.75 4.39 5.23 1qpnD1 THR 1592 HB 0.01 -0.08 0.15 -0.04 4.32 4.36 1qpnD1 THR 1592 HG23 0.01 0.01 -0.11 -0.04 1.22 1.10 1qpnD1 LEU 1593 H 0.01 0.65 0.37 -0.55 8.37 8.86 1qpnD1 LEU 1593 HA 0.05 0.13 1.21 -0.75 4.35 4.98 1qpnD1 LEU 1593 HB2 0.08 0.02 -0.02 -0.04 1.64 1.68 1qpnD1 LEU 1593 HB3 0.07 -0.03 -0.06 -0.04 1.64 1.58 1qpnD1 LEU 1593 HG -0.00 0.02 -0.13 -0.04 1.64 1.48 1qpnD1 LEU 1593 HD13 -0.02 -0.02 -0.21 -0.04 0.93 0.64 1qpnD1 LEU 1593 HD23 -0.07 -0.00 -0.20 -0.04 0.89 0.57 1qpnD1 GLU 1594 H 0.08 0.64 0.37 -0.55 8.60 9.15 1qpnD1 GLU 1594 HA 0.03 0.43 1.15 -0.75 4.29 5.15 1qpnD1 GLU 1594 HB2 0.03 -0.03 -0.03 -0.04 2.09 2.02 1qpnD1 GLU 1594 HB3 0.04 -0.05 0.21 -0.04 1.99 2.15 1qpnD1 GLU 1594 HG2 0.02 -0.00 -0.15 -0.04 2.34 2.17 1qpnD1 GLU 1594 HG3 0.02 0.02 -0.12 -0.04 2.34 2.21 1qpnD1 ALA 1595 H 0.04 0.53 0.28 -0.55 8.40 8.70 1qpnD1 ALA 1595 HA 0.08 0.23 0.86 -0.75 4.34 4.76 1qpnD1 ALA 1595 HB3 0.08 -0.01 -0.07 -0.04 1.41 1.37 1qpnD1 GLN 1596 H 0.05 0.33 0.25 -0.55 8.47 8.55 1qpnD1 GLN 1596 HA 0.02 0.25 0.71 -0.75 4.36 4.58 1qpnD1 GLN 1596 HB2 0.03 0.10 0.21 -0.04 2.15 2.45 1qpnD1 GLN 1596 HB3 0.03 -0.11 0.23 -0.04 2.02 2.13 1qpnD1 GLN 1596 HG2 0.01 -0.20 0.02 -0.04 2.40 2.19 1qpnD1 GLN 1596 HG3 0.01 0.23 0.10 -0.04 2.39 2.70 1qpnD1 GLN 1596 HE21 0.01 -0.06 0.07 -0.04 6.97 6.94 1qpnD1 GLN 1596 HE22 0.01 0.63 0.24 -0.04 7.69 8.52 1qpnD1 THR 1597 H 0.01 0.64 0.19 -0.55 8.28 8.58 1qpnD1 THR 1597 HA 0.01 -0.00 0.30 -0.75 4.39 3.95 1qpnD1 THR 1597 HB 0.01 0.08 -0.07 -0.04 4.32 4.30 1qpnD1 THR 1597 HG23 0.00 -0.00 -0.16 -0.04 1.22 1.02 1qpnD1 ARG 1598 H 0.01 0.25 -0.19 -0.55 8.46 7.98 1qpnD1 ARG 1598 HA 0.01 0.06 0.35 -0.75 4.34 4.00 1qpnD1 ARG 1598 HB2 0.01 0.03 0.02 -0.04 1.90 1.92 1qpnD1 ARG 1598 HB3 0.01 0.00 -0.09 -0.04 1.80 1.67 1qpnD1 ARG 1598 HG2 0.01 -0.02 -0.14 -0.04 1.67 1.47 1qpnD1 ARG 1598 HG3 0.01 0.05 -0.19 -0.04 1.67 1.50 1qpnD1 ARG 1598 HD2 0.01 -0.03 -0.09 -0.04 3.22 3.06 1qpnD1 ARG 1598 HD3 0.01 -0.05 -0.08 -0.04 3.22 3.06 1qpnD1 GLY 1599 H 0.01 0.17 -0.30 -0.55 8.43 7.77 1qpnD1 GLY 1599 HA2 0.01 0.09 0.32 -0.51 4.01 3.92 1qpnD1 GLY 1599 HA3 0.01 0.10 0.22 -0.51 4.01 3.83 1qpnD1 LEU 1600 H 0.00 0.48 -0.20 -0.55 8.37 8.10 1qpnD1 LEU 1600 HA -0.03 -0.00 0.35 -0.75 4.35 3.92 1qpnD1 LEU 1600 HB2 -0.00 0.15 0.03 -0.04 1.64 1.77 1qpnD1 LEU 1600 HB3 -0.01 -0.03 -0.12 -0.04 1.64 1.43 1qpnD1 LEU 1600 HG 0.00 0.07 -0.16 -0.04 1.64 1.51 1qpnD1 LEU 1600 HD13 0.00 -0.01 -0.22 -0.04 0.93 0.66 1qpnD1 LEU 1600 HD23 -0.04 -0.02 -0.12 -0.04 0.89 0.66 1qpnD1 LEU 1601 H -0.00 0.52 -0.25 -0.55 8.37 8.10 1qpnD1 LEU 1601 HA -0.00 -0.02 0.26 -0.75 4.35 3.84 1qpnD1 LEU 1601 HB2 0.00 0.16 0.13 -0.04 1.64 1.90 1qpnD1 LEU 1601 HB3 0.00 -0.05 -0.00 -0.04 1.64 1.55 1qpnD1 LEU 1601 HG -0.00 -0.03 0.02 -0.04 1.64 1.59 1qpnD1 LEU 1601 HD13 -0.00 0.01 -0.08 -0.04 0.93 0.81 1qpnD1 LEU 1601 HD23 0.00 0.00 -0.05 -0.04 0.89 0.81 1qpnD1 THR 1602 H -0.00 0.34 -0.53 -0.55 8.28 7.53 1qpnD1 THR 1602 HA 0.00 0.07 0.66 -0.75 4.39 4.37 1qpnD1 THR 1602 HB -0.00 0.13 0.15 -0.04 4.32 4.56 1qpnD1 THR 1602 HG23 0.00 -0.01 -0.05 -0.04 1.22 1.12 1qpnD1 ALA 1603 H -0.01 0.46 -0.01 -0.55 8.40 8.29 1qpnD1 ALA 1603 HA -0.02 0.05 0.41 -0.75 4.34 4.02 1qpnD1 ALA 1603 HB3 -0.04 0.00 0.01 -0.04 1.41 1.34 1qpnD1 GLU 1604 H -0.02 0.70 -0.07 -0.55 8.60 8.66 1qpnD1 GLU 1604 HA -0.02 -0.05 0.29 -0.75 4.29 3.75 1qpnD1 GLU 1604 HB2 -0.01 0.18 0.05 -0.04 2.09 2.26 1qpnD1 GLU 1604 HB3 -0.01 0.03 0.04 -0.04 1.99 2.01 1qpnD1 GLU 1604 HG2 -0.01 -0.04 -0.25 -0.04 2.34 2.00 1qpnD1 GLU 1604 HG3 -0.01 -0.05 -0.03 -0.04 2.34 2.21 1qpnD1 ARG 1605 H -0.01 0.26 -0.14 -0.55 8.46 8.02 1qpnD1 ARG 1605 HA -0.00 0.03 0.38 -0.75 4.34 3.99 1qpnD1 ARG 1605 HB2 -0.00 0.03 0.10 -0.04 1.90 1.98 1qpnD1 ARG 1605 HB3 -0.00 0.07 0.10 -0.04 1.80 1.93 1qpnD1 ARG 1605 HG2 -0.00 0.04 0.01 -0.04 1.67 1.68 1qpnD1 ARG 1605 HG3 -0.00 0.02 -0.10 -0.04 1.67 1.54 1qpnD1 ARG 1605 HD2 -0.00 0.02 0.01 -0.04 3.22 3.21 1qpnD1 ARG 1605 HD3 -0.00 -0.09 0.11 -0.04 3.22 3.20 1qpnD1 THR 1606 H -0.01 0.29 -0.15 -0.55 8.28 7.86 1qpnD1 THR 1606 HA -0.01 0.03 0.34 -0.75 4.39 4.00 1qpnD1 THR 1606 HB -0.02 0.14 0.15 -0.04 4.32 4.55 1qpnD1 THR 1606 HG23 -0.02 -0.00 -0.09 -0.04 1.22 1.06 1qpnD1 MET 1607 H -0.02 0.68 -0.06 -0.55 8.47 8.52 1qpnD1 MET 1607 HA -0.02 -0.02 0.39 -0.75 4.52 4.11 1qpnD1 MET 1607 HB2 -0.04 -0.01 0.01 -0.04 2.15 2.06 1qpnD1 MET 1607 HB3 -0.03 0.16 -0.01 -0.04 2.03 2.11 1qpnD1 MET 1607 HG2 -0.03 0.02 -0.25 -0.04 2.63 2.33 1qpnD1 MET 1607 HG3 -0.04 -0.12 -0.01 -0.04 2.56 2.35 1qpnD1 MET 1607 HE3 -0.04 0.00 -0.17 -0.04 2.10 1.85 1qpnD1 LEU 1608 H -0.01 0.76 -0.09 -0.55 8.37 8.48 1qpnD1 LEU 1608 HA -0.00 -0.02 0.34 -0.75 4.35 3.91 1qpnD1 LEU 1608 HB2 -0.00 0.14 0.10 -0.04 1.64 1.84 1qpnD1 LEU 1608 HB3 0.00 0.01 -0.06 -0.04 1.64 1.55 1qpnD1 LEU 1608 HG -0.00 0.17 -0.12 -0.04 1.64 1.66 1qpnD1 LEU 1608 HD13 -0.01 -0.03 -0.22 -0.04 0.93 0.62 1qpnD1 LEU 1608 HD23 -0.01 0.02 -0.10 -0.04 0.89 0.76 1qpnD1 ASN 1609 H -0.00 0.67 -0.12 -0.55 8.53 8.53 1qpnD1 ASN 1609 HA 0.02 0.01 0.44 -0.75 4.76 4.48 1qpnD1 ASN 1609 HB2 -0.01 0.09 0.18 -0.04 2.88 3.11 1qpnD1 ASN 1609 HB3 -0.01 -0.08 0.02 -0.04 2.79 2.69 1qpnD1 ASN 1609 HD21 -0.00 -0.05 -0.05 -0.04 7.03 6.89 1qpnD1 ASN 1609 HD22 -0.01 -0.04 -0.07 -0.04 7.74 7.58 1qpnD1 LEU 1610 H 0.00 0.49 -0.26 -0.55 8.37 8.06 1qpnD1 LEU 1610 HA 0.03 0.04 0.46 -0.75 4.35 4.12 1qpnD1 LEU 1610 HB2 -0.01 0.27 0.16 -0.04 1.64 2.03 1qpnD1 LEU 1610 HB3 0.00 -0.04 0.05 -0.04 1.64 1.61 1qpnD1 LEU 1610 HG -0.01 -0.08 -0.02 -0.04 1.64 1.48 1qpnD1 LEU 1610 HD13 -0.00 -0.02 -0.00 -0.04 0.93 0.87 1qpnD1 LEU 1610 HD23 -0.03 0.01 -0.07 -0.04 0.89 0.77 1qpnD1 VAL 1611 H 0.01 0.56 0.09 -0.55 8.24 8.35 1qpnD1 VAL 1611 HA 0.04 -0.02 0.46 -0.75 4.13 3.85 1qpnD1 VAL 1611 HB 0.02 -0.06 0.02 -0.04 2.12 2.06 1qpnD1 VAL 1611 HG13 -0.00 0.10 0.03 -0.04 0.97 1.06 1qpnD1 VAL 1611 HG23 0.01 0.01 -0.17 -0.04 0.95 0.76 1qpnD1 GLY 1612 H 0.03 0.50 -0.38 -0.55 8.43 8.04 1qpnD1 GLY 1612 HA2 0.02 0.11 0.47 -0.51 4.01 4.10 1qpnD1 GLY 1612 HA3 0.03 0.15 0.33 -0.51 4.01 4.02 1qpnD1 HIS 1613 H 0.13 0.45 -0.22 -0.55 8.41 8.22 1qpnD1 HIS 1613 HA 0.00 -0.00 0.41 -0.75 4.63 4.29 1qpnD1 HIS 1613 HB2 0.00 0.13 0.18 -0.04 3.26 3.53 1qpnD1 HIS 1613 HB3 -0.00 0.09 0.24 -0.04 3.20 3.48 1qpnD1 HIS 1613 HD2 -0.00 -0.06 -0.14 -0.04 6.97 6.73 1qpnD1 HIS 1613 HE1 0.01 0.00 -0.05 -0.04 7.75 7.67 1qpnD1 LEU 1614 H 0.09 0.71 0.04 -0.55 8.37 8.66 1qpnD1 LEU 1614 HA -0.06 0.00 0.34 -0.75 4.35 3.88 1qpnD1 LEU 1614 HB2 0.05 0.16 -0.01 -0.04 1.64 1.80 1qpnD1 LEU 1614 HB3 0.06 -0.11 -0.09 -0.04 1.64 1.46 1qpnD1 LEU 1614 HG 0.10 0.22 -0.01 -0.04 1.64 1.91 1qpnD1 LEU 1614 HD13 0.11 -0.04 -0.06 -0.04 0.93 0.89 1qpnD1 LEU 1614 HD23 0.13 -0.00 -0.17 -0.04 0.89 0.80 1qpnD1 SER 1615 H -0.00 0.72 -0.23 -0.55 8.46 8.41 1qpnD1 SER 1615 HA -0.03 -0.07 0.34 -0.75 4.49 3.98 1qpnD1 SER 1615 HB2 -0.00 0.11 0.24 -0.04 3.95 4.25 1qpnD1 SER 1615 HB3 -0.01 0.06 0.15 -0.04 3.93 4.09 1qpnD1 GLY 1616 H -0.06 0.41 -0.27 -0.55 8.43 7.97 1qpnD1 GLY 1616 HA2 -0.03 0.03 0.34 -0.51 4.01 3.84 1qpnD1 GLY 1616 HA3 -0.07 0.09 0.26 -0.51 4.01 3.78 1qpnD1 ILE 1617 H -0.17 0.44 -0.21 -0.55 8.25 7.76 1qpnD1 ILE 1617 HA -0.10 0.10 0.43 -0.75 4.18 3.85 1qpnD1 ILE 1617 HB -0.13 0.07 0.18 -0.04 1.89 1.98 1qpnD1 ILE 1617 HG12 -0.17 0.35 0.17 -0.04 1.49 1.79 1qpnD1 ILE 1617 HG13 -0.40 0.05 0.06 -0.04 1.21 0.88 1qpnD1 ILE 1617 HG23 -0.10 0.02 -0.20 -0.04 0.93 0.61 1qpnD1 ILE 1617 HD13 -0.11 -0.05 0.03 -0.04 0.88 0.71 1qpnD1 ALA 1618 H -0.08 0.53 -0.06 -0.55 8.40 8.24 1qpnD1 ALA 1618 HA -0.07 0.01 0.25 -0.75 4.34 3.78 1qpnD1 ALA 1618 HB3 -0.07 0.02 -0.07 -0.04 1.41 1.25 1qpnD1 THR 1619 H -0.03 0.67 -0.24 -0.55 8.28 8.13 1qpnD1 THR 1619 HA -0.00 -0.04 0.46 -0.75 4.39 4.06 1qpnD1 THR 1619 HB -0.01 0.19 0.25 -0.04 4.32 4.71 1qpnD1 THR 1619 HG23 0.00 -0.02 0.02 -0.04 1.22 1.19 1qpnD1 ALA 1620 H 0.01 0.65 0.01 -0.55 8.40 8.52 1qpnD1 ALA 1620 HA 0.11 -0.03 0.38 -0.75 4.34 4.04 1qpnD1 ALA 1620 HB3 0.08 0.01 0.19 -0.04 1.41 1.65 1qpnD1 THR 1621 H 0.02 0.74 -0.01 -0.55 8.28 8.48 1qpnD1 THR 1621 HA 0.11 -0.09 0.29 -0.75 4.39 3.96 1qpnD1 THR 1621 HB -0.07 -0.12 0.03 -0.04 4.32 4.12 1qpnD1 THR 1621 HG23 -0.06 -0.02 0.01 -0.04 1.22 1.11 1qpnD1 ALA 1622 H 0.04 0.54 -0.25 -0.55 8.40 8.19 1qpnD1 ALA 1622 HA 0.04 0.20 0.51 -0.75 4.34 4.33 1qpnD1 ALA 1622 HB3 0.01 0.01 0.18 -0.04 1.41 1.57 1qpnD1 ALA 1623 H 0.10 0.44 -0.27 -0.55 8.40 8.13 1qpnD1 ALA 1623 HA -0.01 0.04 0.52 -0.75 4.34 4.13 1qpnD1 ALA 1623 HB3 -0.01 0.03 0.15 -0.04 1.41 1.53 1qpnD1 TRP 1624 H 0.38 0.46 -0.01 -0.55 7.97 8.26 1qpnD1 TRP 1624 HA -0.01 -0.05 0.38 -0.75 4.62 4.19 1qpnD1 TRP 1624 HB2 -0.02 0.20 0.15 -0.04 3.23 3.51 1qpnD1 TRP 1624 HB3 -0.01 -0.04 -0.08 -0.04 3.23 3.05 1qpnD1 TRP 1624 HD1 -0.03 0.44 -0.02 -0.04 7.22 7.58 1qpnD1 TRP 1624 HE1 -0.03 0.01 -0.08 -0.04 10.20 10.06 1qpnD1 TRP 1624 HE3 -0.01 0.07 -0.11 -0.04 7.59 7.50 1qpnD1 TRP 1624 HZ2 -0.02 -0.01 -0.13 -0.04 7.44 7.24 1qpnD1 TRP 1624 HZ3 -0.02 -0.03 -0.21 -0.04 7.13 6.83 1qpnD1 TRP 1624 HH2 -0.03 -0.08 -0.59 -0.04 7.19 6.45 1qpnD1 VAL 1625 H 0.19 0.58 -0.15 -0.55 8.24 8.32 1qpnD1 VAL 1625 HA 0.10 -0.00 0.35 -0.75 4.13 3.82 1qpnD1 VAL 1625 HB 0.06 0.11 0.12 -0.04 2.12 2.38 1qpnD1 VAL 1625 HG13 0.03 -0.00 -0.06 -0.04 0.97 0.90 1qpnD1 VAL 1625 HG23 0.06 0.02 -0.09 -0.04 0.95 0.90 1qpnD1 ASP 1626 H 0.04 0.38 -0.34 -0.55 8.40 7.93 1qpnD1 ASP 1626 HA 0.01 0.02 0.45 -0.75 4.63 4.36 1qpnD1 ASP 1626 HB2 -0.01 0.14 0.21 -0.04 2.71 3.00 1qpnD1 ASP 1626 HB3 -0.01 -0.09 -0.06 -0.04 2.70 2.50 1qpnD1 ALA 1627 H -0.02 0.57 -0.09 -0.55 8.40 8.30 1qpnD1 ALA 1627 HA -0.05 -0.01 0.46 -0.75 4.34 3.99 1qpnD1 ALA 1627 HB3 -0.14 -0.01 0.12 -0.04 1.41 1.34 1qpnD1 VAL 1628 H 0.05 0.40 -0.41 -0.55 8.24 7.73 1qpnD1 VAL 1628 HA 0.03 0.13 0.72 -0.75 4.13 4.26 1qpnD1 VAL 1628 HB 0.07 -0.08 0.01 -0.04 2.12 2.07 1qpnD1 VAL 1628 HG13 0.13 -0.01 -0.28 -0.04 0.97 0.76 1qpnD1 VAL 1628 HG23 0.08 0.03 -0.22 -0.04 0.95 0.81 1qpnD1 ARG 1629 H 0.02 0.39 -0.50 -0.55 8.46 7.81 1qpnD1 ARG 1629 HA 0.02 0.02 0.49 -0.75 4.34 4.12 1qpnD1 ARG 1629 HB2 0.01 0.09 0.24 -0.04 1.90 2.20 1qpnD1 ARG 1629 HB3 0.00 0.05 0.15 -0.04 1.80 1.96 1qpnD1 ARG 1629 HG2 0.00 -0.05 -0.06 -0.04 1.67 1.52 1qpnD1 ARG 1629 HG3 0.01 -0.05 0.12 -0.04 1.67 1.70 1qpnD1 ARG 1629 HD2 0.00 -0.00 0.05 -0.04 3.22 3.23 1qpnD1 ARG 1629 HD3 0.00 -0.07 0.02 -0.04 3.22 3.14 1qpnD1 GLY 1630 H 0.01 0.15 0.22 -0.55 8.43 8.27 1qpnD1 GLY 1630 HA2 0.00 -0.04 0.31 -0.51 4.01 3.77 1qpnD1 GLY 1630 HA3 0.00 0.06 0.49 -0.51 4.01 4.05 1qpnD1 THR 1631 H 0.01 0.30 0.04 -0.55 8.28 8.07 1qpnD1 THR 1631 HA 0.00 0.08 0.64 -0.75 4.39 4.36 1qpnD1 THR 1631 HB 0.02 0.43 -0.15 -0.04 4.32 4.58 1qpnD1 THR 1631 HG23 0.02 -0.02 -0.05 -0.04 1.22 1.13 1qpnD1 LYS 1632 H -0.01 0.15 0.14 -0.55 8.42 8.15 1qpnD1 LYS 1632 HA -0.02 0.18 0.89 -0.75 4.32 4.62 1qpnD1 LYS 1632 HB2 -0.04 -0.02 0.13 -0.04 1.87 1.89 1qpnD1 LYS 1632 HB3 -0.03 -0.04 0.07 -0.04 1.79 1.75 1qpnD1 LYS 1632 HG2 -0.04 -0.01 -0.02 -0.04 1.46 1.35 1qpnD1 LYS 1632 HG3 -0.09 0.02 -0.24 -0.04 1.46 1.10 1qpnD1 LYS 1632 HD2 -0.06 -0.04 -0.00 -0.04 1.69 1.54 1qpnD1 LYS 1632 HD3 -0.04 -0.05 0.02 -0.04 1.68 1.57 1qpnD1 LYS 1632 HE2 -0.06 0.36 -0.08 -0.04 2.99 3.18 1qpnD1 LYS 1632 HE3 -0.08 -0.11 -0.03 -0.04 2.99 2.73 1qpnD1 ALA 1633 H -0.01 -0.07 -0.07 -0.55 8.40 7.71 1qpnD1 ALA 1633 HA -0.07 0.28 0.28 -0.75 4.34 4.08 1qpnD1 ALA 1633 HB3 0.04 -0.00 -0.10 -0.04 1.41 1.30 1qpnD1 LYS 1634 H 0.06 0.42 0.41 -0.55 8.42 8.75 1qpnD1 LYS 1634 HA 0.07 0.18 0.81 -0.75 4.32 4.63 1qpnD1 LYS 1634 HB2 0.41 -0.04 0.13 -0.04 1.87 2.33 1qpnD1 LYS 1634 HB3 0.14 -0.02 0.05 -0.04 1.79 1.92 1qpnD1 LYS 1634 HG2 0.09 -0.04 0.03 -0.04 1.46 1.49 1qpnD1 LYS 1634 HG3 0.05 0.15 -0.09 -0.04 1.46 1.53 1qpnD1 LYS 1634 HD2 0.23 -0.11 0.02 -0.04 1.69 1.79 1qpnD1 LYS 1634 HD3 0.02 -0.04 0.03 -0.04 1.68 1.65 1qpnD1 LYS 1634 HE2 -0.09 0.61 0.19 -0.04 2.99 3.65 1qpnD1 LYS 1634 HE3 -0.29 0.31 0.29 -0.04 2.99 3.26 1qpnD1 ILE 1635 H 0.06 0.25 0.15 -0.55 8.25 8.16 1qpnD1 ILE 1635 HA 0.02 0.11 0.76 -0.75 4.18 4.32 1qpnD1 ILE 1635 HB 0.01 0.02 0.07 -0.04 1.89 1.96 1qpnD1 ILE 1635 HG12 0.10 0.09 -0.10 -0.04 1.49 1.53 1qpnD1 ILE 1635 HG13 0.18 -0.03 -0.29 -0.04 1.21 1.03 1qpnD1 ILE 1635 HG23 -0.13 -0.02 -0.09 -0.04 0.93 0.64 1qpnD1 ILE 1635 HD13 0.21 0.01 -0.28 -0.04 0.88 0.78 1qpnD1 ARG 1636 H -0.10 0.66 0.45 -0.55 8.46 8.92 1qpnD1 ARG 1636 HA -0.10 0.38 1.10 -0.75 4.34 4.96 1qpnD1 ARG 1636 HB2 -0.19 -0.10 -0.06 -0.04 1.90 1.51 1qpnD1 ARG 1636 HB3 -0.19 -0.03 -0.04 -0.04 1.80 1.49 1qpnD1 ARG 1636 HG2 -0.16 0.10 -0.64 -0.04 1.67 0.94 1qpnD1 ARG 1636 HG3 -0.26 -0.03 -0.28 -0.04 1.67 1.05 1qpnD1 ARG 1636 HD2 -0.40 0.08 -0.30 -0.04 3.22 2.56 1qpnD1 ARG 1636 HD3 -0.91 0.04 -0.20 -0.04 3.22 2.11 1qpnD1 ASP 1637 H -0.06 0.25 0.17 -0.55 8.40 8.21 1qpnD1 ASP 1637 HA -0.13 0.17 0.57 -0.75 4.63 4.48 1qpnD1 ASP 1637 HB2 -0.06 -0.10 0.15 -0.04 2.71 2.66 1qpnD1 ASP 1637 HB3 -0.09 0.05 -0.00 -0.04 2.70 2.62 1qpnD1 THR 1638 H -0.05 0.21 0.08 -0.55 8.28 7.97 1qpnD1 THR 1638 HA -0.02 0.20 0.68 -0.75 4.39 4.49 1qpnD1 THR 1638 HB -0.02 -0.07 0.11 -0.04 4.32 4.31 1qpnD1 THR 1638 HG23 -0.04 0.03 -0.44 -0.04 1.22 0.73 1qpnD1 ARG 1639 H -0.03 0.16 0.04 -0.55 8.46 8.08 1qpnD1 ARG 1639 HA -0.01 0.25 0.69 -0.75 4.34 4.51 1qpnD1 ARG 1639 HB2 -0.03 -0.01 0.01 -0.04 1.90 1.83 1qpnD1 ARG 1639 HB3 -0.01 0.01 0.10 -0.04 1.80 1.85 1qpnD1 ARG 1639 HG2 -0.04 0.19 -0.23 -0.04 1.67 1.56 1qpnD1 ARG 1639 HG3 -0.09 -0.04 -0.17 -0.04 1.67 1.33 1qpnD1 ARG 1639 HD2 -0.02 -0.02 -0.15 -0.04 3.22 2.98 1qpnD1 ARG 1639 HD3 -0.05 -0.03 -0.34 -0.04 3.22 2.76 1qpnD1 LYS 1640 H 0.01 0.01 -0.35 -0.55 8.42 7.54 1qpnD1 LYS 1640 HA 0.04 0.18 0.64 -0.75 4.32 4.42 1qpnD1 LYS 1640 HB2 0.16 0.01 0.20 -0.04 1.87 2.20 1qpnD1 LYS 1640 HB3 0.14 0.06 0.09 -0.04 1.79 2.04 1qpnD1 LYS 1640 HG2 0.03 0.04 -0.09 -0.04 1.46 1.39 1qpnD1 LYS 1640 HG3 0.05 -0.11 0.03 -0.04 1.46 1.39 1qpnD1 LYS 1640 HD2 0.22 -0.03 0.02 -0.04 1.69 1.86 1qpnD1 LYS 1640 HD3 0.00 0.07 -0.00 -0.04 1.68 1.71 1qpnD1 LYS 1640 HE2 0.01 0.00 -0.03 -0.04 2.99 2.93 1qpnD1 LYS 1640 HE3 0.04 -0.05 0.00 -0.04 2.99 2.94 1qpnD1 THR 1641 H 0.03 0.49 -0.30 -0.55 8.28 7.95 1qpnD1 THR 1641 HA 0.05 0.23 0.63 -0.75 4.39 4.54 1qpnD1 THR 1641 HB 0.04 -0.05 -0.02 -0.04 4.32 4.24 1qpnD1 THR 1641 HG23 0.02 -0.01 -0.26 -0.04 1.22 0.93 1qpnD1 LEU 1642 H 0.05 0.15 0.05 -0.55 8.37 8.07 1qpnD1 LEU 1642 HA 0.02 0.20 0.67 -0.75 4.35 4.48 1qpnD1 LEU 1642 HB2 0.02 -0.05 0.10 -0.04 1.64 1.67 1qpnD1 LEU 1642 HB3 -0.01 0.07 -0.05 -0.04 1.64 1.61 1qpnD1 LEU 1642 HG -0.03 0.03 0.01 -0.04 1.64 1.61 1qpnD1 LEU 1642 HD13 0.02 0.01 0.01 -0.04 0.93 0.93 1qpnD1 LEU 1642 HD23 0.07 -0.00 0.01 -0.04 0.89 0.93 1qpnD1 PRO 1643 HA 0.02 -0.06 0.54 -0.51 4.44 4.43 1qpnD1 PRO 1643 HB2 0.01 0.06 0.05 -0.04 2.28 2.36 1qpnD1 PRO 1643 HB3 0.01 0.05 0.12 -0.04 2.02 2.16 1qpnD1 PRO 1643 HG2 -0.00 0.04 0.16 -0.04 2.03 2.19 1qpnD1 PRO 1643 HG3 0.00 0.08 0.12 -0.04 2.03 2.18 1qpnD1 PRO 1643 HD2 0.01 0.08 0.28 -0.04 3.68 4.01 1qpnD1 PRO 1643 HD3 0.01 0.22 0.20 -0.04 3.65 4.04 1qpnD1 GLY 1644 H 0.03 0.08 0.24 -0.55 8.43 8.24 1qpnD1 GLY 1644 HA2 0.02 0.01 0.38 -0.51 4.01 3.91 1qpnD1 GLY 1644 HA3 0.00 0.27 0.82 -0.51 4.01 4.59 1qpnD1 LEU 1645 H 0.01 0.47 -0.07 -0.55 8.37 8.23 1qpnD1 LEU 1645 HA -0.04 0.24 0.98 -0.75 4.35 4.78 1qpnD1 LEU 1645 HB2 0.00 0.06 -0.03 -0.04 1.64 1.63 1qpnD1 LEU 1645 HB3 0.02 -0.09 0.10 -0.04 1.64 1.63 1qpnD1 LEU 1645 HG -0.04 0.04 -0.48 -0.04 1.64 1.12 1qpnD1 LEU 1645 HD13 -0.14 0.01 -0.09 -0.04 0.93 0.67 1qpnD1 LEU 1645 HD23 -0.05 0.03 -0.03 -0.04 0.89 0.80 1qpnD1 ARG 1646 H 0.03 0.11 0.10 -0.55 8.46 8.14 1qpnD1 ARG 1646 HA 0.04 0.06 0.32 -0.75 4.34 4.00 1qpnD1 ARG 1646 HB2 0.06 0.06 0.09 -0.04 1.90 2.06 1qpnD1 ARG 1646 HB3 0.10 -0.03 0.12 -0.04 1.80 1.95 1qpnD1 ARG 1646 HG2 0.12 -0.02 -0.27 -0.04 1.67 1.46 1qpnD1 ARG 1646 HG3 0.06 -0.01 -0.02 -0.04 1.67 1.66 1qpnD1 ARG 1646 HD2 0.10 0.05 0.05 -0.04 3.22 3.39 1qpnD1 ARG 1646 HD3 0.06 0.06 0.02 -0.04 3.22 3.32 1qpnD1 ALA 1647 H -0.04 0.13 -0.21 -0.55 8.40 7.74 1qpnD1 ALA 1647 HA 0.02 0.09 0.24 -0.75 4.34 3.94 1qpnD1 ALA 1647 HB3 -0.56 0.01 0.01 -0.04 1.41 0.83 1qpnD1 LEU 1648 H -0.08 0.21 -0.35 -0.55 8.37 7.61 1qpnD1 LEU 1648 HA 0.01 0.03 0.46 -0.75 4.35 4.10 1qpnD1 LEU 1648 HB2 -0.01 0.12 0.15 -0.04 1.64 1.86 1qpnD1 LEU 1648 HB3 0.03 -0.00 0.03 -0.04 1.64 1.66 1qpnD1 LEU 1648 HG -0.17 -0.07 -0.08 -0.04 1.64 1.28 1qpnD1 LEU 1648 HD13 -0.06 0.02 -0.02 -0.04 0.93 0.82 1qpnD1 LEU 1648 HD23 -0.15 -0.01 -0.04 -0.04 0.89 0.65 1qpnD1 GLN 1649 H 0.04 0.67 0.05 -0.55 8.47 8.68 1qpnD1 GLN 1649 HA 0.03 0.04 0.29 -0.75 4.36 3.97 1qpnD1 GLN 1649 HB2 0.04 0.02 0.06 -0.04 2.15 2.23 1qpnD1 GLN 1649 HB3 0.02 0.03 0.02 -0.04 2.02 2.05 1qpnD1 GLN 1649 HG2 0.17 0.03 0.00 -0.04 2.40 2.55 1qpnD1 GLN 1649 HG3 0.09 0.06 -0.01 -0.04 2.39 2.49 1qpnD1 GLN 1649 HE21 0.17 0.14 0.10 -0.04 6.97 7.34 1qpnD1 GLN 1649 HE22 0.58 0.01 0.02 -0.04 7.69 8.26 1qpnD1 LYS 1650 H 0.04 0.56 -0.29 -0.55 8.42 8.17 1qpnD1 LYS 1650 HA -0.00 0.00 0.33 -0.75 4.32 3.89 1qpnD1 LYS 1650 HB2 0.06 0.19 0.07 -0.04 1.87 2.15 1qpnD1 LYS 1650 HB3 0.06 0.02 -0.08 -0.04 1.79 1.75 1qpnD1 LYS 1650 HG2 0.06 0.00 -0.12 -0.04 1.46 1.36 1qpnD1 LYS 1650 HG3 0.02 -0.08 -0.04 -0.04 1.46 1.32 1qpnD1 LYS 1650 HD2 0.01 -0.05 -0.09 -0.04 1.69 1.52 1qpnD1 LYS 1650 HD3 0.04 0.02 -0.06 -0.04 1.68 1.65 1qpnD1 LYS 1650 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 1qpnD1 LYS 1650 HE3 0.03 -0.01 -0.16 -0.04 2.99 2.81 1qpnD1 TYR 1651 H 0.13 0.36 -0.23 -0.55 8.29 8.00 1qpnD1 TYR 1651 HA -0.02 0.04 0.39 -0.75 4.56 4.21 1qpnD1 TYR 1651 HB2 -0.06 -0.01 0.18 -0.04 3.06 3.12 1qpnD1 TYR 1651 HB3 -0.05 0.24 0.29 -0.04 2.98 3.42 1qpnD1 TYR 1651 HD2 -0.03 0.02 -0.01 -0.04 7.15 7.09 1qpnD1 TYR 1651 HE2 -0.02 -0.02 -0.05 -0.04 6.85 6.72 1qpnD1 ALA 1652 H -0.01 0.51 -0.17 -0.55 8.40 8.19 1qpnD1 ALA 1652 HA -0.36 -0.01 0.46 -0.75 4.34 3.67 1qpnD1 ALA 1652 HB3 -0.06 0.03 0.09 -0.04 1.41 1.43 1qpnD1 VAL 1653 H -0.09 0.46 -0.18 -0.55 8.24 7.89 1qpnD1 VAL 1653 HA -0.09 0.06 0.27 -0.75 4.13 3.61 1qpnD1 VAL 1653 HB -0.09 -0.03 -0.04 -0.04 2.12 1.91 1qpnD1 VAL 1653 HG13 -0.08 0.07 -0.02 -0.04 0.97 0.90 1qpnD1 VAL 1653 HG23 -0.06 0.01 -0.34 -0.04 0.95 0.51 1qpnD1 ARG 1654 H -0.12 0.40 -0.36 -0.55 8.46 7.82 1qpnD1 ARG 1654 HA -0.06 0.35 0.33 -0.75 4.34 4.20 1qpnD1 ARG 1654 HB2 -0.06 0.05 0.11 -0.04 1.90 1.96 1qpnD1 ARG 1654 HB3 -0.14 0.09 0.08 -0.04 1.80 1.78 1qpnD1 ARG 1654 HG2 -0.03 0.07 0.04 -0.04 1.67 1.71 1qpnD1 ARG 1654 HG3 -0.02 -0.07 0.06 -0.04 1.67 1.60 1qpnD1 ARG 1654 HD2 0.02 0.02 -0.01 -0.04 3.22 3.20 1qpnD1 ARG 1654 HD3 0.02 -0.02 0.01 -0.04 3.22 3.20 1qpnD1 THR 1655 H -0.29 0.34 -0.24 -0.55 8.28 7.54 1qpnD1 THR 1655 HA -0.14 0.06 0.39 -0.75 4.39 3.94 1qpnD1 THR 1655 HB -0.28 0.10 0.16 -0.04 4.32 4.26 1qpnD1 THR 1655 HG23 -0.11 -0.03 -0.06 -0.04 1.22 0.98 1qpnD1 GLY 1656 H -0.11 0.35 -0.25 -0.55 8.43 7.88 1qpnD1 GLY 1656 HA2 -0.04 0.05 0.51 -0.51 4.01 4.02 1qpnD1 GLY 1656 HA3 -0.04 0.01 0.37 -0.51 4.01 3.84 1qpnD1 GLY 1657 H -0.05 0.31 -0.65 -0.55 8.43 7.49 1qpnD1 GLY 1657 HA2 -0.01 0.03 0.28 -0.51 4.01 3.80 1qpnD1 GLY 1657 HA3 0.00 0.11 0.78 -0.51 4.01 4.39 1qpnD1 GLY 1658 H -0.04 0.52 0.03 -0.55 8.43 8.40 1qpnD1 GLY 1658 HA2 -0.01 0.11 0.69 -0.51 4.01 4.29 1qpnD1 GLY 1658 HA3 -0.04 -0.12 0.20 -0.51 4.01 3.53 1qpnD1 VAL 1659 H -0.04 0.69 0.34 -0.55 8.24 8.68 1qpnD1 VAL 1659 HA -0.02 0.14 0.87 -0.75 4.13 4.37 1qpnD1 VAL 1659 HB -0.01 -0.01 0.10 -0.04 2.12 2.16 1qpnD1 VAL 1659 HG13 0.02 0.06 -0.13 -0.04 0.97 0.88 1qpnD1 VAL 1659 HG23 -0.10 0.03 -0.17 -0.04 0.95 0.67 1qpnD1 ASN 1660 H -0.01 0.16 0.08 -0.55 8.53 8.21 1qpnD1 ASN 1660 HA -0.01 -0.07 0.53 -0.75 4.76 4.46 1qpnD1 ASN 1660 HB2 0.02 0.04 0.05 -0.04 2.88 2.95 1qpnD1 ASN 1660 HB3 0.03 0.01 -0.17 -0.04 2.79 2.63 1qpnD1 ASN 1660 HD21 -0.00 0.34 0.01 -0.04 7.03 7.34 1qpnD1 ASN 1660 HD22 -0.01 -0.07 -0.08 -0.04 7.74 7.53 1qpnD1 HIS 1661 H 0.05 0.01 -0.06 -0.55 8.41 7.87 1qpnD1 HIS 1661 HA -0.11 0.28 0.75 -0.75 4.63 4.80 1qpnD1 HIS 1661 HB2 -0.14 0.05 -0.07 -0.04 3.26 3.07 1qpnD1 HIS 1661 HB3 -0.08 -0.10 0.02 -0.04 3.20 3.00 1qpnD1 HIS 1661 HD2 -0.09 0.05 -0.25 -0.04 6.97 6.64 1qpnD1 HIS 1661 HE1 -0.07 -0.05 -0.16 -0.04 7.75 7.43 1qpnD1 ARG 1662 H -0.25 0.09 -0.05 -0.55 8.46 7.70 1qpnD1 ARG 1662 HA -0.08 0.25 0.81 -0.75 4.34 4.57 1qpnD1 ARG 1662 HB2 -0.29 -0.07 -0.02 -0.04 1.90 1.47 1qpnD1 ARG 1662 HB3 -0.15 0.03 -0.03 -0.04 1.80 1.61 1qpnD1 ARG 1662 HG2 -0.28 0.10 -0.32 -0.04 1.67 1.14 1qpnD1 ARG 1662 HG3 -0.82 -0.02 -0.15 -0.04 1.67 0.64 1qpnD1 ARG 1662 HD2 -0.11 -0.05 -0.08 -0.04 3.22 2.94 1qpnD1 ARG 1662 HD3 -0.12 0.08 -0.20 -0.04 3.22 2.93 1qpnD1 LEU 1663 H -0.03 0.21 0.12 -0.55 8.37 8.12 1qpnD1 LEU 1663 HA 0.03 0.15 0.66 -0.75 4.35 4.44 1qpnD1 LEU 1663 HB2 0.00 0.02 0.03 -0.04 1.64 1.65 1qpnD1 LEU 1663 HB3 0.07 -0.05 0.05 -0.04 1.64 1.66 1qpnD1 LEU 1663 HG 0.03 0.11 -0.12 -0.04 1.64 1.62 1qpnD1 LEU 1663 HD13 0.06 0.01 -0.04 -0.04 0.93 0.91 1qpnD1 LEU 1663 HD23 0.11 -0.00 -0.15 -0.04 0.89 0.81 1qpnD1 GLY 1664 H -0.04 0.27 0.00 -0.55 8.43 8.11 1qpnD1 GLY 1664 HA2 -0.01 0.11 0.37 -0.51 4.01 3.97 1qpnD1 GLY 1664 HA3 -0.02 0.07 0.29 -0.51 4.01 3.85 1qpnD1 LEU 1665 H -0.02 0.17 0.12 -0.55 8.37 8.10 1qpnD1 LEU 1665 HA -0.03 0.10 0.41 -0.75 4.35 4.08 1qpnD1 LEU 1665 HB2 -0.02 -0.04 0.18 -0.04 1.64 1.72 1qpnD1 LEU 1665 HB3 -0.02 0.09 -0.03 -0.04 1.64 1.64 1qpnD1 LEU 1665 HG -0.01 0.05 0.04 -0.04 1.64 1.68 1qpnD1 LEU 1665 HD13 -0.01 -0.00 0.03 -0.04 0.93 0.91 1qpnD1 LEU 1665 HD23 -0.01 0.00 0.03 -0.04 0.89 0.88 1qpnD1 GLY 1666 H -0.04 0.03 -0.17 -0.55 8.43 7.71 1qpnD1 GLY 1666 HA2 -0.04 0.23 0.64 -0.51 4.01 4.33 1qpnD1 GLY 1666 HA3 -0.04 0.01 0.26 -0.51 4.01 3.73 1qpnD1 ASP 1667 H -0.04 0.14 -0.35 -0.55 8.40 7.61 1qpnD1 ASP 1667 HA -0.03 0.02 0.35 -0.75 4.63 4.21 1qpnD1 ASP 1667 HB2 -0.06 0.17 0.09 -0.04 2.71 2.87 1qpnD1 ASP 1667 HB3 -0.04 0.10 -0.27 -0.04 2.70 2.44 1qpnD1 ALA 1668 H -0.04 0.26 -0.07 -0.55 8.40 8.00 1qpnD1 ALA 1668 HA -0.02 0.14 0.33 -0.75 4.34 4.05 1qpnD1 ALA 1668 HB3 -0.01 0.05 -0.06 -0.04 1.41 1.36 1qpnD1 ALA 1669 H -0.02 0.77 0.12 -0.55 8.40 8.73 1qpnD1 ALA 1669 HA -0.05 0.06 0.71 -0.75 4.34 4.31 1qpnD1 ALA 1669 HB3 -0.03 0.00 -0.01 -0.04 1.41 1.33 1qpnD1 LEU 1670 H -0.04 0.21 0.09 -0.55 8.37 8.09 1qpnD1 LEU 1670 HA 0.01 0.36 0.94 -0.75 4.35 4.91 1qpnD1 LEU 1670 HB2 -0.02 0.04 -0.17 -0.04 1.64 1.45 1qpnD1 LEU 1670 HB3 0.01 -0.04 0.12 -0.04 1.64 1.69 1qpnD1 LEU 1670 HG -0.02 -0.04 -0.13 -0.04 1.64 1.41 1qpnD1 LEU 1670 HD13 0.04 -0.03 -0.26 -0.04 0.93 0.64 1qpnD1 LEU 1670 HD23 0.03 0.03 -0.23 -0.04 0.89 0.67 1qpnD1 ILE 1671 H 0.04 0.70 0.31 -0.55 8.25 8.75 1qpnD1 ILE 1671 HA 0.23 0.07 0.78 -0.75 4.18 4.50 1qpnD1 ILE 1671 HB 0.05 -0.02 0.23 -0.04 1.89 2.11 1qpnD1 ILE 1671 HG12 0.02 -0.03 -0.25 -0.04 1.49 1.20 1qpnD1 ILE 1671 HG13 -0.01 0.01 -0.10 -0.04 1.21 1.06 1qpnD1 ILE 1671 HG23 0.11 -0.02 -0.14 -0.04 0.93 0.84 1qpnD1 ILE 1671 HD13 0.00 0.03 -0.09 -0.04 0.88 0.78 1qpnD1 LYS 1672 H 0.49 0.12 0.20 -0.55 8.42 8.67 1qpnD1 LYS 1672 HA 0.01 0.25 0.89 -0.75 4.32 4.71 1qpnD1 LYS 1672 HB2 -0.32 -0.02 0.02 -0.04 1.87 1.51 1qpnD1 LYS 1672 HB3 -0.11 -0.17 0.12 -0.04 1.79 1.59 1qpnD1 LYS 1672 HG2 -0.01 0.01 -0.03 -0.04 1.46 1.39 1qpnD1 LYS 1672 HG3 0.06 0.10 -0.27 -0.04 1.46 1.31 1qpnD1 LYS 1672 HD2 0.01 0.04 -0.04 -0.04 1.69 1.66 1qpnD1 LYS 1672 HD3 0.02 0.05 -0.01 -0.04 1.68 1.70 1qpnD1 LYS 1672 HE2 -0.10 -0.15 0.02 -0.04 2.99 2.72 1qpnD1 LYS 1672 HE3 -0.04 0.02 -0.00 -0.04 2.99 2.93 1qpnD1 ASP 1673 H -0.06 0.20 0.14 -0.55 8.40 8.13 1qpnD1 ASP 1673 HA -0.03 0.08 0.28 -0.75 4.63 4.21 1qpnD1 ASP 1673 HB2 -0.04 0.08 0.02 -0.04 2.71 2.73 1qpnD1 ASP 1673 HB3 -0.02 0.05 0.11 -0.04 2.70 2.80 1qpnD1 ASN 1674 H -0.20 0.09 -0.09 -0.55 8.53 7.78 1qpnD1 ASN 1674 HA -0.09 0.09 0.30 -0.75 4.76 4.31 1qpnD1 ASN 1674 HB2 -0.44 0.03 -0.00 -0.04 2.88 2.43 1qpnD1 ASN 1674 HB3 -0.11 0.08 0.05 -0.04 2.79 2.76 1qpnD1 ASN 1674 HD21 -0.07 0.03 0.02 -0.04 7.03 6.96 1qpnD1 ASN 1674 HD22 -0.07 0.06 0.02 -0.04 7.74 7.71 1qpnD1 HIS 1675 H -0.52 0.10 -0.27 -0.55 8.41 7.18 1qpnD1 HIS 1675 HA -0.00 0.10 0.42 -0.75 4.63 4.39 1qpnD1 HIS 1675 HB2 -0.00 0.03 0.13 -0.04 3.26 3.39 1qpnD1 HIS 1675 HB3 -0.00 0.07 0.06 -0.04 3.20 3.28 1qpnD1 HIS 1675 HD2 -0.00 0.05 -0.06 -0.04 6.97 6.91 1qpnD1 HIS 1675 HE1 -0.01 0.08 0.08 -0.04 7.75 7.86 1qpnD1 VAL 1676 H 0.03 0.46 -0.10 -0.55 8.24 8.08 1qpnD1 VAL 1676 HA 0.04 0.04 0.15 -0.75 4.13 3.61 1qpnD1 VAL 1676 HB 0.01 0.12 0.04 -0.04 2.12 2.25 1qpnD1 VAL 1676 HG13 0.02 -0.04 -0.36 -0.04 0.97 0.55 1qpnD1 VAL 1676 HG23 0.03 0.02 -0.08 -0.04 0.95 0.88 1qpnD1 ALA 1677 H 0.00 0.41 -0.28 -0.55 8.40 7.98 1qpnD1 ALA 1677 HA 0.01 0.06 0.29 -0.75 4.34 3.95 1qpnD1 ALA 1677 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 1qpnD1 ALA 1678 H 0.02 0.41 -0.03 -0.55 8.40 8.25 1qpnD1 ALA 1678 HA 0.02 0.03 0.38 -0.75 4.34 4.01 1qpnD1 ALA 1678 HB3 0.04 0.00 0.09 -0.04 1.41 1.50 1qpnD1 ALA 1679 H 0.04 0.45 -0.29 -0.55 8.40 8.05 1qpnD1 ALA 1679 HA 0.02 0.09 0.53 -0.75 4.34 4.22 1qpnD1 ALA 1679 HB3 0.03 -0.02 -0.02 -0.04 1.41 1.35 1qpnD1 GLY 1680 H 0.02 0.42 -0.35 -0.55 8.43 7.97 1qpnD1 GLY 1680 HA2 0.01 0.05 0.38 -0.51 4.01 3.95 1qpnD1 GLY 1680 HA3 0.01 0.13 0.91 -0.51 4.01 4.56 1qpnD1 SER 1681 H 0.02 0.14 -0.15 -0.55 8.46 7.92 1qpnD1 SER 1681 HA 0.02 0.21 0.77 -0.75 4.49 4.73 1qpnD1 SER 1681 HB2 0.02 -0.05 0.13 -0.04 3.95 4.00 1qpnD1 SER 1681 HB3 0.01 0.17 -0.18 -0.04 3.93 3.89 1qpnD1 VAL 1682 H 0.02 0.21 0.14 -0.55 8.24 8.06 1qpnD1 VAL 1682 HA 0.03 0.05 0.34 -0.75 4.13 3.79 1qpnD1 VAL 1682 HB 0.02 0.10 -0.03 -0.04 2.12 2.17 1qpnD1 VAL 1682 HG13 0.03 0.01 -0.02 -0.04 0.97 0.95 1qpnD1 VAL 1682 HG23 0.02 -0.00 0.09 -0.04 0.95 1.02 1qpnD1 VAL 1683 H 0.02 0.09 -0.17 -0.55 8.24 7.63 1qpnD1 VAL 1683 HA 0.01 0.15 0.32 -0.75 4.13 3.86 1qpnD1 VAL 1683 HB 0.01 -0.03 -0.02 -0.04 2.12 2.04 1qpnD1 VAL 1683 HG13 0.01 0.03 -0.05 -0.04 0.97 0.92 1qpnD1 VAL 1683 HG23 0.01 0.01 -0.02 -0.04 0.95 0.91 1qpnD1 ASP 1684 H 0.02 -0.01 -0.46 -0.55 8.40 7.40 1qpnD1 ASP 1684 HA 0.01 0.10 0.37 -0.75 4.63 4.36 1qpnD1 ASP 1684 HB2 0.02 -0.11 0.05 -0.04 2.71 2.63 1qpnD1 ASP 1684 HB3 0.01 0.15 -0.03 -0.04 2.70 2.79 1qpnD1 ALA 1685 H 0.02 0.54 -0.06 -0.55 8.40 8.36 1qpnD1 ALA 1685 HA 0.02 0.05 0.31 -0.75 4.34 3.96 1qpnD1 ALA 1685 HB3 0.05 0.03 -0.09 -0.04 1.41 1.36 1qpnD1 LEU 1686 H 0.02 0.40 -0.38 -0.55 8.37 7.86 1qpnD1 LEU 1686 HA 0.00 -0.02 0.32 -0.75 4.35 3.90 1qpnD1 LEU 1686 HB2 0.01 0.16 0.15 -0.04 1.64 1.92 1qpnD1 LEU 1686 HB3 0.01 0.09 0.05 -0.04 1.64 1.75 1qpnD1 LEU 1686 HG 0.01 -0.10 -0.03 -0.04 1.64 1.48 1qpnD1 LEU 1686 HD13 0.01 -0.00 -0.08 -0.04 0.93 0.82 1qpnD1 LEU 1686 HD23 0.00 0.01 -0.06 -0.04 0.89 0.80 1qpnD1 ARG 1687 H 0.01 0.76 -0.00 -0.55 8.46 8.68 1qpnD1 ARG 1687 HA 0.00 0.05 0.37 -0.75 4.34 4.01 1qpnD1 ARG 1687 HB2 0.00 0.05 0.20 -0.04 1.90 2.11 1qpnD1 ARG 1687 HB3 0.00 -0.04 0.04 -0.04 1.80 1.77 1qpnD1 ARG 1687 HG2 0.01 0.27 0.13 -0.04 1.67 2.03 1qpnD1 ARG 1687 HG3 0.01 -0.08 -0.00 -0.04 1.67 1.56 1qpnD1 ARG 1687 HD2 0.00 -0.00 -0.00 -0.04 3.22 3.18 1qpnD1 ARG 1687 HD3 0.00 -0.00 0.03 -0.04 3.22 3.21 1qpnD1 ALA 1688 H 0.00 0.66 -0.16 -0.55 8.40 8.35 1qpnD1 ALA 1688 HA -0.01 -0.00 0.32 -0.75 4.34 3.89 1qpnD1 ALA 1688 HB3 -0.01 0.02 0.08 -0.04 1.41 1.47 1qpnD1 VAL 1689 H -0.02 0.58 -0.11 -0.55 8.24 8.14 1qpnD1 VAL 1689 HA -0.03 -0.04 0.40 -0.75 4.13 3.70 1qpnD1 VAL 1689 HB -0.02 0.13 0.10 -0.04 2.12 2.28 1qpnD1 VAL 1689 HG13 -0.04 -0.01 -0.10 -0.04 0.97 0.77 1qpnD1 VAL 1689 HG23 -0.06 0.03 0.02 -0.04 0.95 0.89 1qpnD1 ARG 1690 H -0.01 0.58 -0.22 -0.55 8.46 8.25 1qpnD1 ARG 1690 HA -0.01 0.02 0.24 -0.75 4.34 3.84 1qpnD1 ARG 1690 HB2 -0.00 0.18 0.20 -0.04 1.90 2.24 1qpnD1 ARG 1690 HB3 -0.00 -0.05 0.01 -0.04 1.80 1.72 1qpnD1 ARG 1690 HG2 -0.00 0.20 0.01 -0.04 1.67 1.83 1qpnD1 ARG 1690 HG3 0.00 -0.08 -0.08 -0.04 1.67 1.47 1qpnD1 ARG 1690 HD2 -0.00 0.01 0.03 -0.04 3.22 3.22 1qpnD1 ARG 1690 HD3 -0.00 -0.05 -0.01 -0.04 3.22 3.12 1qpnD1 ASN 1691 H -0.01 0.43 -0.31 -0.55 8.53 8.10 1qpnD1 ASN 1691 HA -0.01 0.08 0.62 -0.75 4.76 4.70 1qpnD1 ASN 1691 HB2 -0.01 0.10 0.14 -0.04 2.88 3.07 1qpnD1 ASN 1691 HB3 -0.01 -0.08 0.03 -0.04 2.79 2.69 1qpnD1 ASN 1691 HD21 -0.00 -0.11 -0.03 -0.04 7.03 6.85 1qpnD1 ASN 1691 HD22 -0.00 0.64 0.09 -0.04 7.74 8.42 1qpnD1 ALA 1692 H -0.02 0.40 -0.01 -0.55 8.40 8.23 1qpnD1 ALA 1692 HA -0.01 0.02 0.50 -0.75 4.34 4.09 1qpnD1 ALA 1692 HB3 -0.02 -0.04 0.08 -0.04 1.41 1.39 1qpnD1 ALA 1693 H -0.02 0.71 -0.11 -0.55 8.40 8.44 1qpnD1 ALA 1693 HA -0.02 0.14 0.77 -0.75 4.34 4.49 1qpnD1 ALA 1693 HB3 -0.02 -0.02 0.03 -0.04 1.41 1.35 1qpnD1 PRO 1694 HA -0.01 0.15 0.43 -0.51 4.44 4.50 1qpnD1 PRO 1694 HB2 -0.01 -0.05 0.01 -0.04 2.28 2.20 1qpnD1 PRO 1694 HB3 -0.01 0.16 0.16 -0.04 2.02 2.29 1qpnD1 PRO 1694 HG2 -0.01 -0.10 0.02 -0.04 2.03 1.90 1qpnD1 PRO 1694 HG3 -0.01 0.03 0.04 -0.04 2.03 2.05 1qpnD1 PRO 1694 HD2 -0.01 0.12 -0.12 -0.04 3.68 3.62 1qpnD1 PRO 1694 HD3 -0.01 0.36 -0.27 -0.04 3.65 3.69 1qpnD1 ASP 1695 H -0.01 0.04 -0.40 -0.55 8.40 7.48 1qpnD1 ASP 1695 HA -0.01 0.10 0.51 -0.75 4.63 4.48 1qpnD1 ASP 1695 HB2 -0.01 -0.02 0.04 -0.04 2.71 2.68 1qpnD1 ASP 1695 HB3 -0.01 -0.02 0.04 -0.04 2.70 2.67 1qpnD1 LEU 1696 H -0.01 0.45 -0.31 -0.55 8.37 7.95 1qpnD1 LEU 1696 HA -0.01 0.16 0.66 -0.75 4.35 4.41 1qpnD1 LEU 1696 HB2 -0.02 -0.08 0.03 -0.04 1.64 1.53 1qpnD1 LEU 1696 HB3 -0.02 -0.01 -0.07 -0.04 1.64 1.50 1qpnD1 LEU 1696 HG -0.02 -0.11 -0.16 -0.04 1.64 1.31 1qpnD1 LEU 1696 HD13 -0.02 0.05 -0.11 -0.04 0.93 0.81 1qpnD1 LEU 1696 HD23 -0.03 -0.02 -0.19 -0.04 0.89 0.62 1qpnD1 PRO 1697 HA 0.01 0.07 0.53 -0.51 4.44 4.53 1qpnD1 PRO 1697 HB2 0.01 -0.10 0.12 -0.04 2.28 2.27 1qpnD1 PRO 1697 HB3 0.02 0.05 0.07 -0.04 2.02 2.12 1qpnD1 PRO 1697 HG2 0.01 0.04 0.13 -0.04 2.03 2.16 1qpnD1 PRO 1697 HG3 0.00 0.09 0.10 -0.04 2.03 2.18 1qpnD1 PRO 1697 HD2 -0.01 0.06 0.31 -0.04 3.68 4.01 1qpnD1 PRO 1697 HD3 -0.01 0.22 0.31 -0.04 3.65 4.14 1qpnD1 CYS 1698 H 0.01 0.15 0.28 -0.55 8.50 8.38 1qpnD1 CYS 1698 HA 0.00 0.19 0.79 -0.75 4.58 4.81 1qpnD1 CYS 1698 HB2 0.01 -0.04 0.22 -0.04 2.97 3.12 1qpnD1 CYS 1698 HB3 0.01 -0.06 -0.04 -0.04 2.97 2.83 1qpnD1 GLU 1699 H 0.01 0.55 0.34 -0.55 8.60 8.96 1qpnD1 GLU 1699 HA 0.03 0.28 0.77 -0.75 4.29 4.62 1qpnD1 GLU 1699 HB2 0.03 -0.05 0.04 -0.04 2.09 2.07 1qpnD1 GLU 1699 HB3 0.06 -0.08 -0.09 -0.04 1.99 1.83 1qpnD1 GLU 1699 HG2 0.06 0.07 -0.20 -0.04 2.34 2.24 1qpnD1 GLU 1699 HG3 0.04 0.05 -0.76 -0.04 2.34 1.63 1qpnD1 VAL 1700 H 0.02 0.62 0.30 -0.55 8.24 8.63 1qpnD1 VAL 1700 HA 0.03 0.15 1.06 -0.75 4.13 4.62 1qpnD1 VAL 1700 HB 0.02 0.01 0.05 -0.04 2.12 2.16 1qpnD1 VAL 1700 HG13 0.01 0.01 -0.01 -0.04 0.97 0.93 1qpnD1 VAL 1700 HG23 0.02 -0.02 -0.22 -0.04 0.95 0.68 1qpnD1 GLU 1701 H 0.03 0.68 0.26 -0.55 8.60 9.02 1qpnD1 GLU 1701 HA -0.02 0.16 0.85 -0.75 4.29 4.53 1qpnD1 GLU 1701 HB2 0.01 0.03 0.07 -0.04 2.09 2.16 1qpnD1 GLU 1701 HB3 0.01 -0.12 0.24 -0.04 1.99 2.08 1qpnD1 GLU 1701 HG2 -0.01 -0.01 -0.12 -0.04 2.34 2.17 1qpnD1 GLU 1701 HG3 -0.01 0.05 -0.02 -0.04 2.34 2.31 1qpnD1 VAL 1702 H -0.04 0.69 0.35 -0.55 8.24 8.68 1qpnD1 VAL 1702 HA 0.04 0.13 0.96 -0.75 4.13 4.51 1qpnD1 VAL 1702 HB 0.09 -0.17 0.02 -0.04 2.12 2.01 1qpnD1 VAL 1702 HG13 0.02 0.05 -0.30 -0.04 0.97 0.70 1qpnD1 VAL 1702 HG23 -0.00 0.02 -0.13 -0.04 0.95 0.80 1qpnD1 ASP 1703 H 0.09 0.10 0.16 -0.55 8.40 8.21 1qpnD1 ASP 1703 HA 0.28 0.34 1.14 -0.75 4.63 5.64 1qpnD1 ASP 1703 HB2 0.09 0.12 0.21 -0.04 2.71 3.09 1qpnD1 ASP 1703 HB3 0.07 -0.03 -0.05 -0.04 2.70 2.64 1qpnD1 SER 1704 H 0.21 0.14 0.07 -0.55 8.46 8.33 1qpnD1 SER 1704 HA -0.17 0.25 0.63 -0.75 4.49 4.45 1qpnD1 SER 1704 HB2 -0.04 0.06 0.20 -0.04 3.95 4.13 1qpnD1 SER 1704 HB3 0.01 0.17 -0.16 -0.04 3.93 3.92 1qpnD1 LEU 1705 H -0.17 0.26 0.16 -0.55 8.37 8.07 1qpnD1 LEU 1705 HA 0.10 0.15 0.51 -0.75 4.35 4.36 1qpnD1 LEU 1705 HB2 -0.08 -0.00 0.15 -0.04 1.64 1.67 1qpnD1 LEU 1705 HB3 0.00 0.09 0.05 -0.04 1.64 1.74 1qpnD1 LEU 1705 HG -0.37 -0.05 0.01 -0.04 1.64 1.18 1qpnD1 LEU 1705 HD13 -0.22 0.01 0.04 -0.04 0.93 0.72 1qpnD1 LEU 1705 HD23 0.05 0.04 0.01 -0.04 0.89 0.96 1qpnD1 GLU 1706 H 0.00 0.02 -0.22 -0.55 8.60 7.87 1qpnD1 GLU 1706 HA 0.03 0.18 0.37 -0.75 4.29 4.10 1qpnD1 GLU 1706 HB2 0.02 -0.09 0.09 -0.04 2.09 2.07 1qpnD1 GLU 1706 HB3 0.02 0.10 -0.00 -0.04 1.99 2.06 1qpnD1 GLU 1706 HG2 0.01 0.08 0.02 -0.04 2.34 2.42 1qpnD1 GLU 1706 HG3 0.02 0.08 0.01 -0.04 2.34 2.40 1qpnD1 GLN 1707 H 0.05 0.02 -0.13 -0.55 8.47 7.86 1qpnD1 GLN 1707 HA 0.04 0.08 0.37 -0.75 4.36 4.09 1qpnD1 GLN 1707 HB2 0.08 -0.06 0.15 -0.04 2.15 2.28 1qpnD1 GLN 1707 HB3 0.04 0.08 0.05 -0.04 2.02 2.15 1qpnD1 GLN 1707 HG2 0.03 0.05 0.06 -0.04 2.40 2.50 1qpnD1 GLN 1707 HG3 0.04 -0.03 0.07 -0.04 2.39 2.42 1qpnD1 GLN 1707 HE21 0.03 0.04 0.03 -0.04 6.97 7.02 1qpnD1 GLN 1707 HE22 0.03 0.06 0.01 -0.04 7.69 7.75 1qpnD1 LEU 1708 H 0.09 0.25 -0.47 -0.55 8.37 7.69 1qpnD1 LEU 1708 HA 0.05 0.03 0.24 -0.75 4.35 3.92 1qpnD1 LEU 1708 HB2 0.17 -0.04 0.06 -0.04 1.64 1.78 1qpnD1 LEU 1708 HB3 0.10 0.14 0.17 -0.04 1.64 2.02 1qpnD1 LEU 1708 HG 0.05 0.05 -0.31 -0.04 1.64 1.39 1qpnD1 LEU 1708 HD13 0.02 0.01 -0.05 -0.04 0.93 0.86 1qpnD1 LEU 1708 HD23 0.10 0.01 -0.01 -0.04 0.89 0.95 1qpnD1 ASP 1709 H 0.05 0.53 -0.09 -0.55 8.40 8.34 1qpnD1 ASP 1709 HA 0.03 0.04 0.36 -0.75 4.63 4.31 1qpnD1 ASP 1709 HB2 0.03 0.08 0.17 -0.04 2.71 2.94 1qpnD1 ASP 1709 HB3 0.03 -0.00 0.00 -0.04 2.70 2.68 1qpnD1 ALA 1710 H 0.03 0.36 -0.30 -0.55 8.40 7.94 1qpnD1 ALA 1710 HA 0.02 0.06 0.44 -0.75 4.34 4.10 1qpnD1 ALA 1710 HB3 0.02 -0.03 0.10 -0.04 1.41 1.46 1qpnD1 VAL 1711 H 0.03 0.48 -0.08 -0.55 8.24 8.11 1qpnD1 VAL 1711 HA 0.02 0.10 0.69 -0.75 4.13 4.18 1qpnD1 VAL 1711 HB 0.02 0.01 -0.01 -0.04 2.12 2.09 1qpnD1 VAL 1711 HG13 0.02 -0.02 -0.13 -0.04 0.97 0.80 1qpnD1 VAL 1711 HG23 0.02 0.06 -0.09 -0.04 0.95 0.90 1qpnD1 LEU 1712 H 0.02 0.43 -0.14 -0.55 8.37 8.13 1qpnD1 LEU 1712 HA 0.01 0.01 0.30 -0.75 4.35 3.92 1qpnD1 LEU 1712 HB2 0.02 0.11 0.12 -0.04 1.64 1.86 1qpnD1 LEU 1712 HB3 0.02 0.02 -0.09 -0.04 1.64 1.54 1qpnD1 LEU 1712 HG 0.02 -0.03 -0.04 -0.04 1.64 1.55 1qpnD1 LEU 1712 HD13 0.03 -0.02 -0.19 -0.04 0.93 0.70 1qpnD1 LEU 1712 HD23 0.01 0.00 -0.01 -0.04 0.89 0.85 1qpnD1 PRO 1713 HA 0.01 0.13 0.38 -0.51 4.44 4.45 1qpnD1 PRO 1713 HB2 0.01 -0.00 -0.02 -0.04 2.28 2.23 1qpnD1 PRO 1713 HB3 0.01 -0.00 0.07 -0.04 2.02 2.06 1qpnD1 PRO 1713 HG2 0.01 0.03 -0.07 -0.04 2.03 1.96 1qpnD1 PRO 1713 HG3 0.01 -0.02 0.02 -0.04 2.03 2.01 1qpnD1 PRO 1713 HD2 0.02 -0.05 -0.63 -0.04 3.68 2.98 1qpnD1 PRO 1713 HD3 0.02 0.16 0.07 -0.04 3.65 3.85 1qpnD1 GLU 1714 H 0.01 0.31 -0.46 -0.55 8.60 7.92 1qpnD1 GLU 1714 HA 0.01 0.03 0.45 -0.75 4.29 4.02 1qpnD1 GLU 1714 HB2 0.01 0.13 0.03 -0.04 2.09 2.21 1qpnD1 GLU 1714 HB3 0.01 -0.06 0.05 -0.04 1.99 1.95 1qpnD1 GLU 1714 HG2 0.01 0.09 0.07 -0.04 2.34 2.47 1qpnD1 GLU 1714 HG3 0.01 -0.15 0.02 -0.04 2.34 2.18 1qpnD1 LYS 1715 H 0.01 0.39 -0.52 -0.55 8.42 7.74 1qpnD1 LYS 1715 HA 0.01 0.08 0.33 -0.75 4.32 3.98 1qpnD1 LYS 1715 HB2 0.01 0.04 -0.26 -0.04 1.87 1.61 1qpnD1 LYS 1715 HB3 0.01 -0.06 0.11 -0.04 1.79 1.81 1qpnD1 LYS 1715 HG2 0.01 -0.05 0.05 -0.04 1.46 1.43 1qpnD1 LYS 1715 HG3 0.01 0.13 -0.07 -0.04 1.46 1.48 1qpnD1 LYS 1715 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.61 1qpnD1 LYS 1715 HD3 0.01 -0.07 -0.01 -0.04 1.68 1.57 1qpnD1 LYS 1715 HE2 0.01 0.06 0.06 -0.04 2.99 3.07 1qpnD1 LYS 1715 HE3 0.01 -0.08 0.03 -0.04 2.99 2.91 1qpnD1 PRO 1716 HA 0.01 0.08 0.44 -0.51 4.44 4.46 1qpnD1 PRO 1716 HB2 0.01 -0.02 -0.10 -0.04 2.28 2.12 1qpnD1 PRO 1716 HB3 0.01 -0.03 -0.05 -0.04 2.02 1.91 1qpnD1 PRO 1716 HG2 0.01 0.01 -0.22 -0.04 2.03 1.79 1qpnD1 PRO 1716 HG3 0.01 -0.09 -0.13 -0.04 2.03 1.79 1qpnD1 PRO 1716 HD2 0.01 0.13 -0.00 -0.04 3.68 3.78 1qpnD1 PRO 1716 HD3 0.01 0.08 -0.27 -0.04 3.65 3.44 1qpnD1 GLU 1717 H 0.01 0.08 0.18 -0.55 8.60 8.33 1qpnD1 GLU 1717 HA 0.02 0.14 0.49 -0.75 4.29 4.19 1qpnD1 GLU 1717 HB2 0.02 0.21 0.31 -0.04 2.09 2.59 1qpnD1 GLU 1717 HB3 0.03 -0.04 0.01 -0.04 1.99 1.94 1qpnD1 GLU 1717 HG2 0.02 -0.04 0.09 -0.04 2.34 2.36 1qpnD1 GLU 1717 HG3 0.02 0.05 0.10 -0.04 2.34 2.46 1qpnD1 LEU 1718 H 0.02 0.20 -0.06 -0.55 8.37 7.99 1qpnD1 LEU 1718 HA 0.03 0.27 0.83 -0.75 4.35 4.73 1qpnD1 LEU 1718 HB2 0.04 0.07 -0.42 -0.04 1.64 1.29 1qpnD1 LEU 1718 HB3 0.04 -0.05 0.02 -0.04 1.64 1.60 1qpnD1 LEU 1718 HG 0.00 0.01 -0.19 -0.04 1.64 1.42 1qpnD1 LEU 1718 HD13 0.03 -0.04 -0.34 -0.04 0.93 0.54 1qpnD1 LEU 1718 HD23 0.12 0.03 -0.29 -0.04 0.89 0.71 1qpnD1 ILE 1719 H 0.01 0.78 0.30 -0.55 8.25 8.78 1qpnD1 ILE 1719 HA -0.01 0.21 1.02 -0.75 4.18 4.65 1qpnD1 ILE 1719 HB -0.03 0.00 0.08 -0.04 1.89 1.90 1qpnD1 ILE 1719 HG12 0.00 -0.01 -0.14 -0.04 1.49 1.30 1qpnD1 ILE 1719 HG13 0.00 0.09 -0.30 -0.04 1.21 0.95 1qpnD1 ILE 1719 HG23 -0.04 -0.02 -0.14 -0.04 0.93 0.69 1qpnD1 ILE 1719 HD13 0.00 0.01 -0.13 -0.04 0.88 0.72 1qpnD1 LEU 1720 H -0.03 0.62 0.27 -0.55 8.37 8.68 1qpnD1 LEU 1720 HA -0.06 0.25 0.85 -0.75 4.35 4.64 1qpnD1 LEU 1720 HB2 -0.01 0.01 -0.02 -0.04 1.64 1.58 1qpnD1 LEU 1720 HB3 -0.04 -0.10 -0.07 -0.04 1.64 1.39 1qpnD1 LEU 1720 HG -0.01 0.11 -0.13 -0.04 1.64 1.57 1qpnD1 LEU 1720 HD13 0.08 -0.00 -0.24 -0.04 0.93 0.73 1qpnD1 LEU 1720 HD23 0.00 -0.03 -0.16 -0.04 0.89 0.66 1qpnD1 LEU 1721 H -0.19 0.60 0.24 -0.55 8.37 8.48 1qpnD1 LEU 1721 HA -0.66 0.13 0.61 -0.75 4.35 3.67 1qpnD1 LEU 1721 HB2 -0.39 -0.11 0.19 -0.04 1.64 1.29 1qpnD1 LEU 1721 HB3 -1.53 -0.03 -0.02 -0.04 1.64 0.02 1qpnD1 LEU 1721 HG -0.24 0.05 -0.04 -0.04 1.64 1.37 1qpnD1 LEU 1721 HD13 -0.14 0.00 -0.08 -0.04 0.93 0.67 1qpnD1 LEU 1721 HD23 -0.45 0.01 -0.17 -0.04 0.89 0.24 1qpnD1 ASP 1722 H -0.16 0.68 0.34 -0.55 8.40 8.71 1qpnD1 ASP 1722 HA -0.04 0.20 0.85 -0.75 4.63 4.89 1qpnD1 ASP 1722 HB2 -0.02 -0.02 -0.02 -0.04 2.71 2.61 1qpnD1 ASP 1722 HB3 0.04 0.00 0.09 -0.04 2.70 2.79 1qpnD1 ASN 1723 H 0.01 0.82 0.54 -0.55 8.53 9.35 1qpnD1 ASN 1723 HA 0.06 -0.22 0.47 -0.75 4.76 4.32 1qpnD1 ASN 1723 HB2 0.08 0.18 -0.09 -0.04 2.88 3.01 1qpnD1 ASN 1723 HB3 0.07 -0.00 0.22 -0.04 2.79 3.04 1qpnD1 ASN 1723 HD21 0.02 0.00 -0.04 -0.04 7.03 6.97 1qpnD1 ASN 1723 HD22 0.03 0.02 -0.20 -0.04 7.74 7.56 1qpnD1 PHE 1724 H 0.22 0.11 -0.13 -0.55 8.34 7.99 1qpnD1 PHE 1724 HA -0.08 0.16 0.74 -0.75 4.62 4.68 1qpnD1 PHE 1724 HB2 0.01 -0.01 -0.05 -0.04 3.15 3.05 1qpnD1 PHE 1724 HB3 -0.09 0.07 -0.15 -0.04 3.06 2.85 1qpnD1 PHE 1724 HD2 -0.09 0.12 -0.57 -0.04 7.28 6.71 1qpnD1 PHE 1724 HE2 -0.06 -0.02 -0.32 -0.04 7.38 6.94 1qpnD1 PHE 1724 HZ -0.04 0.02 -0.48 -0.04 7.32 6.77 1qpnD1 ALA 1725 H -0.22 0.08 0.12 -0.55 8.40 7.84 1qpnD1 ALA 1725 HA 0.11 0.18 0.53 -0.75 4.34 4.40 1qpnD1 ALA 1725 HB3 -0.17 -0.01 0.12 -0.04 1.41 1.31 1qpnD1 VAL 1726 H -0.05 0.20 0.13 -0.55 8.24 7.97 1qpnD1 VAL 1726 HA -0.37 0.15 0.30 -0.75 4.13 3.45 1qpnD1 VAL 1726 HB -0.08 -0.03 0.10 -0.04 2.12 2.08 1qpnD1 VAL 1726 HG13 -0.17 0.04 -0.13 -0.04 0.97 0.67 1qpnD1 VAL 1726 HG23 -0.65 0.01 0.00 -0.04 0.95 0.28 1qpnD1 TRP 1727 H 0.16 0.08 -0.13 -0.55 7.97 7.54 1qpnD1 TRP 1727 HA -0.02 0.16 0.33 -0.75 4.62 4.33 1qpnD1 TRP 1727 HB2 -0.02 0.09 0.08 -0.04 3.23 3.34 1qpnD1 TRP 1727 HB3 -0.02 0.04 0.10 -0.04 3.23 3.30 1qpnD1 TRP 1727 HD1 -0.02 -0.01 0.05 -0.04 7.22 7.20 1qpnD1 TRP 1727 HE1 -0.03 0.04 0.03 -0.04 10.20 10.20 1qpnD1 TRP 1727 HE3 -0.02 0.01 -0.20 -0.04 7.59 7.35 1qpnD1 TRP 1727 HZ2 -0.05 0.02 0.01 -0.04 7.44 7.38 1qpnD1 TRP 1727 HZ3 -0.03 0.03 -0.04 -0.04 7.13 7.05 1qpnD1 TRP 1727 HH2 -0.05 0.01 -0.00 -0.04 7.19 7.11 1qpnD1 GLN 1728 H -1.00 0.06 -0.34 -0.55 8.47 6.64 1qpnD1 GLN 1728 HA -0.71 0.08 0.34 -0.75 4.36 3.32 1qpnD1 GLN 1728 HB2 -0.67 0.02 0.04 -0.04 2.15 1.50 1qpnD1 GLN 1728 HB3 -0.88 -0.01 0.03 -0.04 2.02 1.12 1qpnD1 GLN 1728 HG2 -1.82 0.04 0.03 -0.04 2.40 0.61 1qpnD1 GLN 1728 HG3 -3.03 -0.07 0.03 -0.04 2.39 -0.72 1qpnD1 GLN 1728 HE21 -0.36 0.09 0.07 -0.04 6.97 6.73 1qpnD1 GLN 1728 HE22 -0.48 0.00 0.05 -0.04 7.69 7.22 1qpnD1 THR 1729 H -0.07 0.44 -0.36 -0.55 8.28 7.74 1qpnD1 THR 1729 HA 0.17 -0.01 0.47 -0.75 4.39 4.28 1qpnD1 THR 1729 HB 0.02 0.19 0.12 -0.04 4.32 4.62 1qpnD1 THR 1729 HG23 0.12 -0.01 -0.07 -0.04 1.22 1.22 1qpnD1 GLN 1730 H 0.02 0.45 -0.11 -0.55 8.47 8.28 1qpnD1 GLN 1730 HA 0.04 0.15 0.46 -0.75 4.36 4.26 1qpnD1 GLN 1730 HB2 0.04 0.02 0.10 -0.04 2.15 2.27 1qpnD1 GLN 1730 HB3 0.10 0.07 0.16 -0.04 2.02 2.30 1qpnD1 GLN 1730 HG2 0.07 -0.04 -0.03 -0.04 2.40 2.36 1qpnD1 GLN 1730 HG3 0.06 -0.03 -0.27 -0.04 2.39 2.11 1qpnD1 GLN 1730 HE21 0.02 0.14 0.04 -0.04 6.97 7.12 1qpnD1 GLN 1730 HE22 0.03 -0.08 -0.00 -0.04 7.69 7.60 1qpnD1 THR 1731 H 0.07 0.39 -0.11 -0.55 8.28 8.08 1qpnD1 THR 1731 HA 0.08 0.07 0.45 -0.75 4.39 4.24 1qpnD1 THR 1731 HB 0.02 0.05 0.13 -0.04 4.32 4.47 1qpnD1 THR 1731 HG23 0.09 -0.01 -0.07 -0.04 1.22 1.19 1qpnD1 ALA 1732 H 0.07 0.53 -0.18 -0.55 8.40 8.28 1qpnD1 ALA 1732 HA 0.08 -0.05 0.32 -0.75 4.34 3.93 1qpnD1 ALA 1732 HB3 0.12 0.03 0.07 -0.04 1.41 1.58 1qpnD1 VAL 1733 H 0.04 0.40 -0.44 -0.55 8.24 7.69 1qpnD1 VAL 1733 HA 0.01 0.03 0.39 -0.75 4.13 3.81 1qpnD1 VAL 1733 HB 0.02 0.15 0.13 -0.04 2.12 2.38 1qpnD1 VAL 1733 HG13 0.00 0.04 -0.05 -0.04 0.97 0.92 1qpnD1 VAL 1733 HG23 0.02 0.07 -0.17 -0.04 0.95 0.83 1qpnD1 GLN 1734 H 0.04 0.41 -0.09 -0.55 8.47 8.28 1qpnD1 GLN 1734 HA 0.02 0.04 0.38 -0.75 4.36 4.04 1qpnD1 GLN 1734 HB2 0.05 0.02 0.29 -0.04 2.15 2.46 1qpnD1 GLN 1734 HB3 0.04 -0.06 0.04 -0.04 2.02 2.00 1qpnD1 GLN 1734 HG2 0.03 -0.03 0.04 -0.04 2.40 2.40 1qpnD1 GLN 1734 HG3 0.03 0.06 0.06 -0.04 2.39 2.50 1qpnD1 GLN 1734 HE21 0.05 -0.08 -0.04 -0.04 6.97 6.86 1qpnD1 GLN 1734 HE22 0.03 0.06 -0.00 -0.04 7.69 7.73 1qpnD1 ARG 1735 H 0.04 0.63 -0.04 -0.55 8.46 8.54 1qpnD1 ARG 1735 HA 0.03 -0.01 0.32 -0.75 4.34 3.93 1qpnD1 ARG 1735 HB2 0.04 0.06 0.07 -0.04 1.90 2.03 1qpnD1 ARG 1735 HB3 0.03 -0.03 -0.01 -0.04 1.80 1.75 1qpnD1 ARG 1735 HG2 0.04 -0.03 -0.00 -0.04 1.67 1.64 1qpnD1 ARG 1735 HG3 0.05 0.23 0.01 -0.04 1.67 1.92 1qpnD1 ARG 1735 HD2 0.05 -0.06 -0.09 -0.04 3.22 3.08 1qpnD1 ARG 1735 HD3 0.04 0.01 -0.03 -0.04 3.22 3.20 1qpnD1 ARG 1736 H 0.02 0.61 -0.16 -0.55 8.46 8.37 1qpnD1 ARG 1736 HA 0.01 -0.07 0.35 -0.75 4.34 3.88 1qpnD1 ARG 1736 HB2 0.01 -0.06 0.08 -0.04 1.90 1.89 1qpnD1 ARG 1736 HB3 0.00 0.06 0.15 -0.04 1.80 1.97 1qpnD1 ARG 1736 HG2 0.00 0.05 -0.00 -0.04 1.67 1.68 1qpnD1 ARG 1736 HG3 -0.01 -0.10 -0.14 -0.04 1.67 1.39 1qpnD1 ARG 1736 HD2 -0.00 -0.12 -0.68 -0.04 3.22 2.38 1qpnD1 ARG 1736 HD3 -0.01 0.34 -0.06 -0.04 3.22 3.44 1qpnD1 ASP 1737 H 0.01 0.68 -0.12 -0.55 8.40 8.42 1qpnD1 ASP 1737 HA 0.00 0.02 0.26 -0.75 4.63 4.15 1qpnD1 ASP 1737 HB2 0.01 0.13 0.16 -0.04 2.71 2.96 1qpnD1 ASP 1737 HB3 0.01 -0.09 -0.04 -0.04 2.70 2.54 1qpnD1 SER 1738 H 0.01 0.35 -0.33 -0.55 8.46 7.95 1qpnD1 SER 1738 HA 0.01 0.12 0.86 -0.75 4.49 4.72 1qpnD1 SER 1738 HB2 0.01 -0.08 0.03 -0.04 3.95 3.87 1qpnD1 SER 1738 HB3 0.01 -0.05 0.04 -0.04 3.93 3.89 1qpnD1 ARG 1739 H 0.01 0.70 0.13 -0.55 8.46 8.75 1qpnD1 ARG 1739 HA 0.01 0.13 0.86 -0.75 4.34 4.59 1qpnD1 ARG 1739 HB2 0.02 0.02 0.01 -0.04 1.90 1.90 1qpnD1 ARG 1739 HB3 0.01 -0.06 -0.00 -0.04 1.80 1.71 1qpnD1 ARG 1739 HG2 0.01 -0.03 -0.05 -0.04 1.67 1.56 1qpnD1 ARG 1739 HG3 0.02 0.07 0.07 -0.04 1.67 1.78 1qpnD1 ARG 1739 HD2 0.02 -0.00 -0.04 -0.04 3.22 3.16 1qpnD1 ARG 1739 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.17 1qpnD1 ALA 1740 H 0.01 0.56 0.07 -0.55 8.40 8.49 1qpnD1 ALA 1740 HA 0.01 0.12 0.72 -0.75 4.34 4.44 1qpnD1 ALA 1740 HB3 0.01 -0.02 0.05 -0.04 1.41 1.41 1qpnD1 PRO 1741 HA -0.00 0.08 0.29 -0.51 4.44 4.30 1qpnD1 PRO 1741 HB2 -0.00 -0.05 -0.03 -0.04 2.28 2.16 1qpnD1 PRO 1741 HB3 -0.00 0.00 0.07 -0.04 2.02 2.05 1qpnD1 PRO 1741 HG2 0.00 -0.03 0.00 -0.04 2.03 1.96 1qpnD1 PRO 1741 HG3 0.00 0.32 -0.01 -0.04 2.03 2.30 1qpnD1 PRO 1741 HD2 0.00 0.04 0.03 -0.04 3.68 3.71 1qpnD1 PRO 1741 HD3 0.01 0.17 -0.51 -0.04 3.65 3.27 1qpnD1 THR 1742 H 0.00 0.04 -0.35 -0.55 8.28 7.43 1qpnD1 THR 1742 HA -0.00 0.08 0.50 -0.75 4.39 4.21 1qpnD1 THR 1742 HB 0.00 0.03 -0.08 -0.04 4.32 4.23 1qpnD1 THR 1742 HG23 0.00 -0.02 -0.01 -0.04 1.22 1.15 1qpnD1 VAL 1743 H 0.00 0.24 -0.21 -0.55 8.24 7.72 1qpnD1 VAL 1743 HA 0.01 0.18 0.55 -0.75 4.13 4.12 1qpnD1 VAL 1743 HB 0.00 0.05 0.08 -0.04 2.12 2.21 1qpnD1 VAL 1743 HG13 0.00 -0.02 -0.24 -0.04 0.97 0.67 1qpnD1 VAL 1743 HG23 0.01 0.07 -0.01 -0.04 0.95 0.97 1qpnD1 MET 1744 H 0.01 0.51 0.31 -0.55 8.47 8.75 1qpnD1 MET 1744 HA -0.04 0.16 0.79 -0.75 4.52 4.68 1qpnD1 MET 1744 HB2 0.07 -0.10 0.11 -0.04 2.15 2.19 1qpnD1 MET 1744 HB3 0.02 -0.09 0.07 -0.04 2.03 1.99 1qpnD1 MET 1744 HG2 0.01 0.19 0.09 -0.04 2.63 2.88 1qpnD1 MET 1744 HG3 0.07 -0.03 0.07 -0.04 2.56 2.63 1qpnD1 MET 1744 HE3 -0.05 0.04 -0.04 -0.04 2.10 2.00 1qpnD1 LEU 1745 H -0.06 0.18 0.25 -0.55 8.37 8.21 1qpnD1 LEU 1745 HA -0.02 0.31 1.00 -0.75 4.35 4.89 1qpnD1 LEU 1745 HB2 -0.04 0.07 0.08 -0.04 1.64 1.72 1qpnD1 LEU 1745 HB3 -0.04 -0.10 -0.06 -0.04 1.64 1.40 1qpnD1 LEU 1745 HG -0.06 -0.11 -0.10 -0.04 1.64 1.33 1qpnD1 LEU 1745 HD13 -0.02 0.04 -0.20 -0.04 0.93 0.71 1qpnD1 LEU 1745 HD23 -0.01 0.06 -0.21 -0.04 0.89 0.69 1qpnD1 GLU 1746 H -0.03 0.52 0.34 -0.55 8.60 8.89 1qpnD1 GLU 1746 HA 0.06 0.22 0.96 -0.75 4.29 4.78 1qpnD1 GLU 1746 HB2 0.15 0.07 -0.24 -0.04 2.09 2.02 1qpnD1 GLU 1746 HB3 0.01 -0.05 -0.05 -0.04 1.99 1.86 1qpnD1 GLU 1746 HG2 -0.03 -0.08 -0.44 -0.04 2.34 1.76 1qpnD1 GLU 1746 HG3 0.02 0.05 -0.39 -0.04 2.34 1.98 1qpnD1 SER 1747 H 0.00 0.60 0.31 -0.55 8.46 8.83 1qpnD1 SER 1747 HA -0.10 0.10 0.70 -0.75 4.49 4.43 1qpnD1 SER 1747 HB2 -0.04 -0.01 0.15 -0.04 3.95 4.01 1qpnD1 SER 1747 HB3 -0.10 -0.04 0.06 -0.04 3.93 3.80 1qpnD1 SER 1748 H -0.10 0.70 0.42 -0.55 8.46 8.93 1qpnD1 SER 1748 HA -0.08 0.21 0.83 -0.75 4.49 4.70 1qpnD1 SER 1748 HB2 -0.05 0.06 -0.30 -0.04 3.95 3.62 1qpnD1 SER 1748 HB3 -0.05 -0.07 -0.04 -0.04 3.93 3.73 1qpnD1 GLY 1749 H -0.06 0.26 0.16 -0.55 8.43 8.24 1qpnD1 GLY 1749 HA2 -0.01 0.06 0.38 -0.51 4.01 3.94 1qpnD1 GLY 1749 HA3 -0.02 0.11 1.28 -0.51 4.01 4.88 1qpnD1 GLY 1750 H -0.03 0.14 0.09 -0.55 8.43 8.08 1qpnD1 GLY 1750 HA2 0.02 0.18 0.54 -0.51 4.01 4.24 1qpnD1 GLY 1750 HA3 0.03 0.04 0.37 -0.51 4.01 3.93 1qpnD1 LEU 1751 H -0.03 0.31 -0.49 -0.55 8.37 7.61 1qpnD1 LEU 1751 HA -0.07 0.10 0.56 -0.75 4.35 4.19 1qpnD1 LEU 1751 HB2 -0.04 -0.04 -0.02 -0.04 1.64 1.49 1qpnD1 LEU 1751 HB3 0.21 0.03 -0.19 -0.04 1.64 1.65 1qpnD1 LEU 1751 HG 0.02 0.06 -0.13 -0.04 1.64 1.54 1qpnD1 LEU 1751 HD13 -0.69 -0.01 -0.30 -0.04 0.93 -0.11 1qpnD1 LEU 1751 HD23 -0.11 -0.02 -0.19 -0.04 0.89 0.53 1qpnD1 SER 1752 H 0.14 0.20 0.21 -0.55 8.46 8.47 1qpnD1 SER 1752 HA 0.24 0.25 0.77 -0.75 4.49 4.99 1qpnD1 SER 1752 HB2 0.06 0.08 0.14 -0.04 3.95 4.19 1qpnD1 SER 1752 HB3 0.09 0.13 -0.10 -0.04 3.93 4.01 1qpnD1 LEU 1753 H -0.11 0.25 0.13 -0.55 8.37 8.09 1qpnD1 LEU 1753 HA -1.25 0.11 0.46 -0.75 4.35 2.92 1qpnD1 LEU 1753 HB2 -0.60 0.02 0.12 -0.04 1.64 1.14 1qpnD1 LEU 1753 HB3 -0.30 0.01 0.09 -0.04 1.64 1.40 1qpnD1 LEU 1753 HG -0.43 0.04 -0.03 -0.04 1.64 1.18 1qpnD1 LEU 1753 HD13 -1.43 0.02 -0.05 -0.04 0.93 -0.58 1qpnD1 LEU 1753 HD23 -0.31 0.02 -0.01 -0.04 0.89 0.55 1qpnD1 GLN 1754 H -0.10 0.00 -0.27 -0.55 8.47 7.55 1qpnD1 GLN 1754 HA -0.09 0.18 0.37 -0.75 4.36 4.07 1qpnD1 GLN 1754 HB2 -0.00 0.03 -0.05 -0.04 2.15 2.08 1qpnD1 GLN 1754 HB3 -0.03 0.08 0.07 -0.04 2.02 2.10 1qpnD1 GLN 1754 HG2 -0.01 -0.10 0.05 -0.04 2.40 2.31 1qpnD1 GLN 1754 HG3 -0.01 0.07 0.02 -0.04 2.39 2.43 1qpnD1 GLN 1754 HE21 -0.05 0.08 0.04 -0.04 6.97 7.00 1qpnD1 GLN 1754 HE22 -0.01 -0.04 0.07 -0.04 7.69 7.67 1qpnD1 THR 1755 H 0.02 0.03 -0.19 -0.55 8.28 7.58 1qpnD1 THR 1755 HA 0.07 0.20 0.65 -0.75 4.39 4.56 1qpnD1 THR 1755 HB 0.41 -0.02 0.07 -0.04 4.32 4.74 1qpnD1 THR 1755 HG23 0.13 0.01 -0.01 -0.04 1.22 1.31 1qpnD1 ALA 1756 H -0.04 0.40 -0.16 -0.55 8.40 8.05 1qpnD1 ALA 1756 HA 0.22 -0.05 0.29 -0.75 4.34 4.04 1qpnD1 ALA 1756 HB3 -0.09 0.05 0.00 -0.04 1.41 1.34 1qpnD1 ALA 1757 H -0.00 0.22 -0.24 -0.55 8.40 7.84 1qpnD1 ALA 1757 HA 0.05 0.12 0.29 -0.75 4.34 4.05 1qpnD1 ALA 1757 HB3 -0.00 0.07 0.07 -0.04 1.41 1.50 1qpnD1 THR 1758 H 0.05 0.15 -0.31 -0.55 8.28 7.63 1qpnD1 THR 1758 HA -0.01 0.06 0.34 -0.75 4.39 4.03 1qpnD1 THR 1758 HB -0.02 0.11 0.17 -0.04 4.32 4.55 1qpnD1 THR 1758 HG23 -0.11 -0.03 -0.07 -0.04 1.22 0.98 1qpnD1 TYR 1759 H 0.25 0.50 -0.10 -0.55 8.29 8.38 1qpnD1 TYR 1759 HA 0.04 -0.03 0.41 -0.75 4.56 4.22 1qpnD1 TYR 1759 HB2 0.07 0.13 0.07 -0.04 3.06 3.30 1qpnD1 TYR 1759 HB3 0.05 -0.04 -0.05 -0.04 2.98 2.91 1qpnD1 TYR 1759 HD2 0.05 0.09 -0.12 -0.04 7.15 7.13 1qpnD1 TYR 1759 HE2 0.06 0.07 -0.13 -0.04 6.85 6.80 1qpnD1 ALA 1760 H 0.15 0.56 -0.22 -0.55 8.40 8.34 1qpnD1 ALA 1760 HA 0.09 -0.04 0.24 -0.75 4.34 3.87 1qpnD1 ALA 1760 HB3 0.07 0.03 0.05 -0.04 1.41 1.53 1qpnD1 GLU 1761 H 0.03 0.57 -0.16 -0.55 8.60 8.50 1qpnD1 GLU 1761 HA 0.01 0.07 0.44 -0.75 4.29 4.06 1qpnD1 GLU 1761 HB2 0.00 0.06 0.11 -0.04 2.09 2.23 1qpnD1 GLU 1761 HB3 0.00 -0.06 0.08 -0.04 1.99 1.97 1qpnD1 GLU 1761 HG2 0.01 0.00 0.04 -0.04 2.34 2.35 1qpnD1 GLU 1761 HG3 0.01 0.03 -0.00 -0.04 2.34 2.34 1qpnD1 THR 1762 H 0.02 0.41 -0.48 -0.55 8.28 7.69 1qpnD1 THR 1762 HA 0.01 0.02 0.44 -0.75 4.39 4.11 1qpnD1 THR 1762 HB 0.02 -0.09 -0.06 -0.04 4.32 4.15 1qpnD1 THR 1762 HG23 -0.03 0.01 0.05 -0.04 1.22 1.22 1qpnD1 GLY 1763 H 0.02 0.41 -0.17 -0.55 8.43 8.14 1qpnD1 GLY 1763 HA2 -0.01 0.02 0.29 -0.51 4.01 3.80 1qpnD1 GLY 1763 HA3 -0.00 0.18 0.85 -0.51 4.01 4.52 1qpnD1 VAL 1764 H 0.02 0.03 -0.03 -0.55 8.24 7.71 1qpnD1 VAL 1764 HA -0.03 0.05 0.44 -0.75 4.13 3.83 1qpnD1 VAL 1764 HB -0.00 -0.01 -0.02 -0.04 2.12 2.05 1qpnD1 VAL 1764 HG13 0.02 -0.02 -0.07 -0.04 0.97 0.85 1qpnD1 VAL 1764 HG23 0.06 0.01 -0.10 -0.04 0.95 0.88 1qpnD1 ASP 1765 H -0.12 0.22 0.34 -0.55 8.40 8.30 1qpnD1 ASP 1765 HA -0.24 0.16 0.46 -0.75 4.63 4.25 1qpnD1 ASP 1765 HB2 -0.50 0.01 0.18 -0.04 2.71 2.36 1qpnD1 ASP 1765 HB3 -0.72 0.02 0.11 -0.04 2.70 2.07 1qpnD1 TYR 1766 H -0.03 0.23 0.18 -0.55 8.29 8.12 1qpnD1 TYR 1766 HA -0.03 0.24 1.03 -0.75 4.56 5.04 1qpnD1 TYR 1766 HB2 -0.09 -0.15 -0.13 -0.04 3.06 2.64 1qpnD1 TYR 1766 HB3 -0.09 0.02 -0.11 -0.04 2.98 2.76 1qpnD1 TYR 1766 HD2 -0.08 -0.02 -0.13 -0.04 7.15 6.88 1qpnD1 TYR 1766 HE2 -0.06 0.01 -0.09 -0.04 6.85 6.67 1qpnD1 LEU 1767 H 0.10 0.65 0.29 -0.55 8.37 8.87 1qpnD1 LEU 1767 HA 0.01 0.08 0.87 -0.75 4.35 4.56 1qpnD1 LEU 1767 HB2 0.09 0.09 0.03 -0.04 1.64 1.81 1qpnD1 LEU 1767 HB3 0.01 -0.06 -0.10 -0.04 1.64 1.45 1qpnD1 LEU 1767 HG 0.07 -0.07 -0.05 -0.04 1.64 1.54 1qpnD1 LEU 1767 HD13 0.11 0.05 -0.39 -0.04 0.93 0.66 1qpnD1 LEU 1767 HD23 0.29 0.02 -0.11 -0.04 0.89 1.05 1qpnD1 ALA 1768 H -0.06 0.66 0.22 -0.55 8.40 8.67 1qpnD1 ALA 1768 HA -0.11 0.27 0.71 -0.75 4.34 4.46 1qpnD1 ALA 1768 HB3 -0.05 -0.03 0.02 -0.04 1.41 1.32 1qpnD1 VAL 1769 H -0.24 0.84 0.25 -0.55 8.24 8.55 1qpnD1 VAL 1769 HA -0.33 0.10 0.92 -0.75 4.13 4.07 1qpnD1 VAL 1769 HB -0.65 0.04 0.10 -0.04 2.12 1.57 1qpnD1 VAL 1769 HG13 -1.20 -0.04 -0.16 -0.04 0.97 -0.47 1qpnD1 VAL 1769 HG23 -0.89 0.06 -0.24 -0.04 0.95 -0.16 1qpnD1 GLY 1770 H -0.13 0.23 0.14 -0.55 8.43 8.13 1qpnD1 GLY 1770 HA2 -0.10 -0.01 0.31 -0.51 4.01 3.69 1qpnD1 GLY 1770 HA3 0.03 0.06 0.35 -0.51 4.01 3.93 1qpnD1 ALA 1771 H -0.31 0.06 -0.22 -0.55 8.40 7.39 1qpnD1 ALA 1771 HA -1.07 0.10 0.26 -0.75 4.34 2.88 1qpnD1 ALA 1771 HB3 -0.08 0.02 0.01 -0.04 1.41 1.31 1qpnD1 LEU 1772 H -0.36 0.23 -0.48 -0.55 8.37 7.21 1qpnD1 LEU 1772 HA -0.16 0.07 0.48 -0.75 4.35 3.98 1qpnD1 LEU 1772 HB2 -0.27 0.13 0.07 -0.04 1.64 1.53 1qpnD1 LEU 1772 HB3 -0.17 -0.02 -0.11 -0.04 1.64 1.29 1qpnD1 LEU 1772 HG -0.17 0.02 -0.02 -0.04 1.64 1.43 1qpnD1 LEU 1772 HD13 -0.47 -0.01 -0.15 -0.04 0.93 0.27 1qpnD1 LEU 1772 HD23 -0.33 -0.00 -0.09 -0.04 0.89 0.43 1qpnD1 THR 1773 H -0.23 0.23 -0.15 -0.55 8.28 7.58 1qpnD1 THR 1773 HA -0.06 0.15 0.90 -0.75 4.39 4.62 1qpnD1 THR 1773 HB 0.00 -0.15 -0.01 -0.04 4.32 4.12 1qpnD1 THR 1773 HG23 -0.06 -0.02 -0.22 -0.04 1.22 0.87 1qpnD1 HIS 1774 H -0.28 0.31 0.20 -0.55 8.41 8.10 1qpnD1 HIS 1774 HA 0.02 0.07 0.65 -0.75 4.63 4.62 1qpnD1 HIS 1774 HB2 0.01 -0.06 0.07 -0.04 3.26 3.24 1qpnD1 HIS 1774 HB3 -0.00 0.07 0.03 -0.04 3.20 3.25 1qpnD1 HIS 1774 HD2 -0.03 -0.07 -0.03 -0.04 6.97 6.80 1qpnD1 HIS 1774 HE1 0.00 0.02 -0.11 -0.04 7.75 7.61 1qpnD1 SER 1775 H 0.20 0.06 0.03 -0.55 8.46 8.20 1qpnD1 SER 1775 HA 0.12 -0.01 0.31 -0.75 4.49 4.15 1qpnD1 SER 1775 HB2 0.09 0.09 -0.19 -0.04 3.95 3.90 1qpnD1 SER 1775 HB3 0.11 -0.00 0.16 -0.04 3.93 4.15 1qpnD1 VAL 1776 H 0.08 0.02 -0.18 -0.55 8.24 7.61 1qpnD1 VAL 1776 HA -0.01 0.33 0.91 -0.75 4.13 4.60 1qpnD1 VAL 1776 HB -0.12 0.05 -0.09 -0.04 2.12 1.92 1qpnD1 VAL 1776 HG13 -0.05 0.02 -0.32 -0.04 0.97 0.58 1qpnD1 VAL 1776 HG23 -0.15 -0.04 -0.33 -0.04 0.95 0.40 1qpnD1 ARG 1777 H -0.00 0.26 0.11 -0.55 8.46 8.27 1qpnD1 ARG 1777 HA 0.03 0.07 0.77 -0.75 4.34 4.46 1qpnD1 ARG 1777 HB2 0.03 -0.02 -0.03 -0.04 1.90 1.84 1qpnD1 ARG 1777 HB3 0.02 0.02 0.12 -0.04 1.80 1.91 1qpnD1 ARG 1777 HG2 0.01 0.21 -0.23 -0.04 1.67 1.62 1qpnD1 ARG 1777 HG3 0.02 -0.05 -0.01 -0.04 1.67 1.59 1qpnD1 ARG 1777 HD2 0.02 -0.04 -0.02 -0.04 3.22 3.13 1qpnD1 ARG 1777 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.17 1qpnD1 VAL 1778 H 0.03 0.09 0.09 -0.55 8.24 7.90 1qpnD1 VAL 1778 HA 0.01 0.09 0.16 -0.75 4.13 3.64 1qpnD1 VAL 1778 HB 0.05 -0.01 0.04 -0.04 2.12 2.16 1qpnD1 VAL 1778 HG13 0.02 -0.02 -0.19 -0.04 0.97 0.74 1qpnD1 VAL 1778 HG23 0.04 0.04 -0.23 -0.04 0.95 0.76 1qpnD1 LEU 1779 H 0.00 0.49 0.25 -0.55 8.37 8.56 1qpnD1 LEU 1779 HA 0.00 0.13 0.67 -0.75 4.35 4.40 1qpnD1 LEU 1779 HB2 -0.01 0.02 -0.10 -0.04 1.64 1.51 1qpnD1 LEU 1779 HB3 0.00 -0.05 0.13 -0.04 1.64 1.67 1qpnD1 LEU 1779 HG 0.00 0.02 -0.34 -0.04 1.64 1.28 1qpnD1 LEU 1779 HD13 -0.00 0.02 -0.15 -0.04 0.93 0.76 1qpnD1 LEU 1779 HD23 -0.00 0.02 -0.22 -0.04 0.89 0.65 1qpnD1 ASP 1780 H 0.01 0.18 0.02 -0.55 8.40 8.05 1qpnD1 ASP 1780 HA 0.01 0.04 0.40 -0.75 4.63 4.32 1qpnD1 ASP 1780 HB2 0.01 0.05 0.02 -0.04 2.71 2.75 1qpnD1 ASP 1780 HB3 0.00 -0.06 0.05 -0.04 2.70 2.65 1qpnD1 ILE 1781 H 0.01 0.26 0.24 -0.55 8.25 8.21 1qpnD1 ILE 1781 HA 0.00 0.18 0.95 -0.75 4.18 4.56 1qpnD1 ILE 1781 HB 0.01 -0.03 0.01 -0.04 1.89 1.83 1qpnD1 ILE 1781 HG12 0.00 0.05 -0.32 -0.04 1.49 1.18 1qpnD1 ILE 1781 HG13 0.01 0.18 -0.59 -0.04 1.21 0.77 1qpnD1 ILE 1781 HG23 0.00 0.01 -0.25 -0.04 0.93 0.65 1qpnD1 ILE 1781 HD13 0.01 -0.03 -0.21 -0.04 0.88 0.61 1qpnD1 GLY 1782 H 0.00 0.79 0.32 -0.55 8.43 8.99 1qpnD1 GLY 1782 HA2 -0.00 0.14 0.85 -0.51 4.01 4.49 1qpnD1 GLY 1782 HA3 0.00 0.05 0.26 -0.51 4.01 3.81 1qpnD1 LEU 1783 H -0.00 0.19 0.11 -0.55 8.37 8.12 1qpnD1 LEU 1783 HA -0.01 0.29 0.89 -0.75 4.35 4.77 1qpnD1 LEU 1783 HB2 -0.01 -0.02 -0.01 -0.04 1.64 1.57 1qpnD1 LEU 1783 HB3 -0.01 -0.02 0.15 -0.04 1.64 1.72 1qpnD1 LEU 1783 HG -0.01 -0.00 -0.30 -0.04 1.64 1.29 1qpnD1 LEU 1783 HD13 -0.02 0.01 -0.23 -0.04 0.93 0.65 1qpnD1 LEU 1783 HD23 -0.01 -0.01 -0.12 -0.04 0.89 0.70 1qpnD1 ASP 1784 H -0.00 0.79 0.27 -0.55 8.40 8.91 1qpnD1 ASP 1784 HA -0.00 0.15 0.94 -0.75 4.63 4.96 1qpnD1 ASP 1784 HB2 0.00 -0.02 0.12 -0.04 2.71 2.77 1qpnD1 ASP 1784 HB3 0.00 0.06 -0.03 -0.04 2.70 2.69 1qpnD1 MET 1785 H 0.00 0.22 0.07 -0.55 8.47 8.21 1qpnD1 MET 1785 HA 0.00 0.37 0.88 -0.75 4.52 5.02 1qpnD1 MET 1785 HB2 0.00 0.01 0.06 -0.04 2.15 2.18 1qpnD1 MET 1785 HB3 0.00 0.03 0.07 -0.04 2.03 2.09 1qpnD1 MET 1785 HG2 0.00 0.07 -0.17 -0.04 2.63 2.50 1qpnD1 MET 1785 HG3 -0.00 -0.08 -0.38 -0.04 2.56 2.06 1qpnD1 MET 1785 HE3 0.00 0.01 -0.03 -0.04 2.10 2.05