============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 10 1.000 25.832 14.800 19.628 -99.200 -91.000 PHE 37 1.000 22.318 11.075 21.686 -99.200 -91.000 TYR 43 0.840 20.199 24.401 28.752 -99.200 -91.000 TRP 46 1.040 22.947 19.873 28.212 -99.200 -91.000 TRP6 46 1.020 20.626 19.469 28.105 -99.200 -91.000 TRP 56 1.040 15.451 9.878 7.231 -99.200 -91.000 TRP6 56 1.020 13.951 10.378 5.478 -99.200 -91.000 PHE 57 1.000 22.737 8.563 8.419 -99.200 -91.000 TYR 64 0.840 16.717 13.009 1.486 -99.200 -91.000 HIS 87 0.900 8.450 20.349 4.612 -99.200 -91.000 TYR 88 0.840 12.963 18.044 6.318 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h6nA1 ALA 1553 HA -0.01 -0.09 0.22 -0.75 4.34 3.71 3h6nA1 ALA 1553 HB3 -0.01 -0.03 0.01 -0.04 1.41 1.34 3h6nA1 LYS 1554 H -0.01 0.16 0.15 -0.55 8.42 8.17 3h6nA1 LYS 1554 HA -0.01 0.14 0.81 -0.75 4.32 4.51 3h6nA1 PRO 1555 HA -0.02 0.20 0.70 -0.51 4.44 4.81 3h6nA1 PRO 1555 HB2 -0.01 -0.03 -0.03 -0.04 2.28 2.16 3h6nA1 PRO 1555 HB3 -0.01 0.02 0.05 -0.04 2.02 2.03 3h6nA1 PRO 1555 HG2 -0.01 0.01 0.05 -0.04 2.03 2.05 3h6nA1 PRO 1555 HG3 -0.01 0.03 0.01 -0.04 2.03 2.02 3h6nA1 PRO 1555 HD2 -0.01 0.09 0.22 -0.04 3.68 3.94 3h6nA1 PRO 1555 HD3 -0.01 0.14 0.15 -0.04 3.65 3.89 3h6nA1 ARG 1556 H -0.03 0.87 0.35 -0.55 8.46 9.10 3h6nA1 ARG 1556 HA -0.03 0.11 0.83 -0.75 4.34 4.49 3h6nA1 ARG 1556 HB2 -0.05 -0.09 0.02 -0.04 1.90 1.73 3h6nA1 ARG 1556 HB3 -0.07 0.04 -0.15 -0.04 1.80 1.58 3h6nA1 ARG 1556 HG2 -0.04 0.07 -0.36 -0.04 1.67 1.30 3h6nA1 ARG 1556 HG3 -0.07 -0.02 -0.19 -0.04 1.67 1.34 3h6nA1 ARG 1556 HD2 -0.07 0.15 -0.28 -0.04 3.22 2.97 3h6nA1 ARG 1556 HD3 -0.04 -0.04 -0.02 -0.04 3.22 3.08 3h6nA1 ASN 1557 H -0.03 0.14 0.11 -0.55 8.53 8.20 3h6nA1 ASN 1557 HA -0.03 0.19 0.77 -0.75 4.76 4.94 3h6nA1 ASN 1557 HB2 -0.02 -0.06 0.16 -0.04 2.88 2.92 3h6nA1 ASN 1557 HB3 -0.02 0.05 -0.07 -0.04 2.79 2.71 3h6nA1 ASN 1557 HD21 -0.01 0.02 -0.07 -0.04 7.03 6.93 3h6nA1 ASN 1557 HD22 -0.01 -0.01 -0.00 -0.04 7.74 7.67 3h6nA1 LEU 1558 H -0.03 0.76 0.34 -0.55 8.37 8.89 3h6nA1 LEU 1558 HA -0.04 0.15 0.68 -0.75 4.35 4.39 3h6nA1 LEU 1558 HB2 -0.04 -0.01 0.09 -0.04 1.64 1.64 3h6nA1 LEU 1558 HB3 -0.05 0.03 -0.07 -0.04 1.64 1.51 3h6nA1 LEU 1558 HG -0.05 0.06 -0.19 -0.04 1.64 1.42 3h6nA1 LEU 1558 HD13 -0.06 -0.02 -0.10 -0.04 0.93 0.71 3h6nA1 LEU 1558 HD23 -0.11 0.00 -0.20 -0.04 0.89 0.53 3h6nA1 ASN 1559 H -0.00 0.74 0.17 -0.55 8.53 8.89 3h6nA1 ASN 1559 HA 0.00 0.15 0.84 -0.75 4.76 5.00 3h6nA1 ASN 1559 HB2 0.03 0.06 0.13 -0.04 2.88 3.05 3h6nA1 ASN 1559 HB3 0.03 -0.03 -0.01 -0.04 2.79 2.74 3h6nA1 ASN 1559 HD21 0.00 -0.04 -0.12 -0.04 7.03 6.84 3h6nA1 ASN 1559 HD22 0.00 0.03 -0.14 -0.04 7.74 7.60 3h6nA1 VAL 1560 H 0.03 0.76 0.28 -0.55 8.24 8.76 3h6nA1 VAL 1560 HA 0.03 0.27 0.90 -0.75 4.13 4.58 3h6nA1 VAL 1560 HB 0.19 0.01 0.10 -0.04 2.12 2.38 3h6nA1 VAL 1560 HG13 0.10 -0.01 -0.21 -0.04 0.97 0.81 3h6nA1 VAL 1560 HG23 0.00 -0.01 -0.20 -0.04 0.95 0.70 3h6nA1 SER 1561 H 0.05 0.61 0.43 -0.55 8.46 9.01 3h6nA1 SER 1561 HA 0.22 0.16 0.86 -0.75 4.49 4.98 3h6nA1 SER 1561 HB2 0.10 0.01 -0.03 -0.04 3.95 3.98 3h6nA1 SER 1561 HB3 0.11 -0.02 0.07 -0.04 3.93 4.05 3h6nA1 PHE 1562 H 0.04 0.30 0.07 -0.55 8.34 8.20 3h6nA1 PHE 1562 HA -0.28 0.14 0.93 -0.75 4.62 4.66 3h6nA1 PHE 1562 HB2 -1.70 0.01 0.01 -0.04 3.15 1.43 3h6nA1 PHE 1562 HB3 -0.56 0.02 0.16 -0.04 3.06 2.64 3h6nA1 PHE 1562 HD2 -0.61 0.06 -0.14 -0.04 7.28 6.54 3h6nA1 PHE 1562 HE2 -0.16 -0.04 -0.04 -0.04 7.38 7.09 3h6nA1 PHE 1562 HZ -0.11 -0.02 -0.08 -0.04 7.32 7.07 3h6nA1 GLN 1563 H 0.07 0.19 0.13 -0.55 8.47 8.32 3h6nA1 GLN 1563 HA 0.07 0.09 0.43 -0.75 4.36 4.20 3h6nA1 GLN 1563 HB2 0.06 0.04 0.09 -0.04 2.15 2.30 3h6nA1 GLN 1563 HB3 0.06 -0.02 0.03 -0.04 2.02 2.05 3h6nA1 GLN 1563 HG2 0.09 0.01 -0.08 -0.04 2.40 2.37 3h6nA1 GLN 1563 HG3 0.06 0.01 -0.00 -0.04 2.39 2.42 3h6nA1 GLN 1563 HE21 0.16 -0.00 -0.05 -0.04 6.97 7.03 3h6nA1 GLN 1563 HE22 0.18 0.00 -0.05 -0.04 7.69 7.78 3h6nA1 GLY 1564 H 0.03 0.14 0.13 -0.55 8.43 8.18 3h6nA1 GLY 1564 HA2 0.01 -0.03 0.37 -0.51 4.01 3.85 3h6nA1 GLY 1564 HA3 0.01 0.20 0.84 -0.51 4.01 4.55 3h6nA1 CYS 1565 H -0.04 0.37 -0.01 -0.55 8.50 8.27 3h6nA1 CYS 1565 HA -0.03 0.12 0.52 -0.75 4.58 4.44 3h6nA1 CYS 1565 HB2 -0.06 -0.05 0.07 -0.04 2.97 2.89 3h6nA1 CYS 1565 HB3 -0.06 0.06 0.10 -0.04 2.97 3.02 3h6nA1 GLY 1566 H -0.02 0.14 0.07 -0.55 8.43 8.08 3h6nA1 GLY 1566 HA2 0.01 0.12 0.22 -0.51 4.01 3.85 3h6nA1 GLY 1566 HA3 0.00 0.01 0.22 -0.51 4.01 3.73 3h6nA1 ASP 1568 HA 0.06 -0.13 0.19 -0.75 4.63 4.00 3h6nA1 ASP 1568 HB2 0.04 -0.01 0.09 -0.04 2.71 2.78 3h6nA1 ASP 1568 HB3 0.04 0.10 0.07 -0.04 2.70 2.87 3h6nA1 SER 1569 H 0.08 -0.01 0.11 -0.55 8.46 8.09 3h6nA1 SER 1569 HA 0.22 0.17 0.82 -0.75 4.49 4.94 3h6nA1 SER 1569 HB2 0.06 -0.07 -0.06 -0.04 3.95 3.84 3h6nA1 SER 1569 HB3 0.09 0.06 -0.20 -0.04 3.93 3.84 3h6nA1 LEU 1570 H 0.06 0.68 0.36 -0.55 8.37 8.92 3h6nA1 LEU 1570 HA -0.11 0.12 0.87 -0.75 4.35 4.48 3h6nA1 LEU 1570 HB2 -0.75 -0.01 0.06 -0.04 1.64 0.91 3h6nA1 LEU 1570 HB3 -0.36 0.03 -0.09 -0.04 1.64 1.18 3h6nA1 LEU 1570 HG -0.41 0.11 -0.21 -0.04 1.64 1.10 3h6nA1 LEU 1570 HD13 -0.88 -0.01 -0.17 -0.04 0.93 -0.17 3h6nA1 LEU 1570 HD23 -0.15 0.02 0.02 -0.04 0.89 0.73 3h6nA1 SER 1571 H -0.08 0.14 0.14 -0.55 8.46 8.12 3h6nA1 SER 1571 HA -0.04 0.33 0.95 -0.75 4.49 4.97 3h6nA1 SER 1571 HB2 -0.03 -0.02 0.07 -0.04 3.95 3.93 3h6nA1 SER 1571 HB3 -0.04 -0.03 0.09 -0.04 3.93 3.91 3h6nA1 VAL 1572 H -0.04 0.71 0.35 -0.55 8.24 8.70 3h6nA1 VAL 1572 HA -0.06 0.16 0.94 -0.75 4.13 4.42 3h6nA1 VAL 1572 HB -0.04 -0.04 0.05 -0.04 2.12 2.05 3h6nA1 VAL 1572 HG13 -0.03 0.00 -0.30 -0.04 0.97 0.61 3h6nA1 VAL 1572 HG23 -0.12 0.03 -0.24 -0.04 0.95 0.58 3h6nA1 ARG 1573 H -0.03 0.19 0.13 -0.55 8.46 8.20 3h6nA1 ARG 1573 HA -0.03 0.20 0.80 -0.75 4.34 4.57 3h6nA1 ARG 1573 HB2 -0.02 -0.02 0.06 -0.04 1.90 1.89 3h6nA1 ARG 1573 HB3 -0.02 -0.01 0.12 -0.04 1.80 1.85 3h6nA1 ARG 1573 HG2 -0.02 0.09 -0.08 -0.04 1.67 1.61 3h6nA1 ARG 1573 HG3 -0.02 -0.04 -0.10 -0.04 1.67 1.48 3h6nA1 ARG 1573 HD2 -0.01 -0.00 -0.03 -0.04 3.22 3.14 3h6nA1 ARG 1573 HD3 -0.01 -0.01 -0.08 -0.04 3.22 3.07 3h6nA1 ALA 1574 H -0.03 0.78 0.32 -0.55 8.40 8.92 3h6nA1 ALA 1574 HA -0.01 0.19 0.66 -0.75 4.34 4.44 3h6nA1 ALA 1574 HB3 -0.02 0.02 0.01 -0.04 1.41 1.38 3h6nA1 ASP 1576 HA -0.02 -0.06 0.20 -0.75 4.63 4.00 3h6nA1 ASP 1576 HB2 -0.01 -0.00 0.12 -0.04 2.71 2.77 3h6nA1 ASP 1576 HB3 -0.01 -0.05 -0.02 -0.04 2.70 2.58 3h6nA1 THR 1577 H -0.00 0.26 0.12 -0.55 8.28 8.11 3h6nA1 THR 1577 HA 0.00 0.10 0.59 -0.75 4.39 4.33 3h6nA1 THR 1577 HB -0.00 -0.02 0.08 -0.04 4.32 4.34 3h6nA1 THR 1577 HG23 -0.00 0.01 -0.03 -0.04 1.22 1.16 3h6nA1 ASP 1578 H -0.00 0.13 -0.10 -0.55 8.40 7.88 3h6nA1 ASP 1578 HA 0.01 0.03 0.53 -0.75 4.63 4.44 3h6nA1 ASP 1578 HB2 0.00 -0.03 0.06 -0.04 2.71 2.70 3h6nA1 ASP 1578 HB3 0.01 0.06 -0.06 -0.04 2.70 2.66 3h6nA1 THR 1579 H 0.01 0.09 0.24 -0.55 8.28 8.07 3h6nA1 THR 1579 HA 0.02 0.37 0.71 -0.75 4.39 4.74 3h6nA1 THR 1579 HB 0.01 0.00 0.19 -0.04 4.32 4.49 3h6nA1 THR 1579 HG23 0.00 0.05 0.10 -0.04 1.22 1.33 3h6nA1 LEU 1580 H 0.05 0.42 0.11 -0.55 8.37 8.41 3h6nA1 LEU 1580 HA 0.03 0.10 0.28 -0.75 4.35 4.00 3h6nA1 LEU 1580 HB2 0.08 -0.03 -0.31 -0.04 1.64 1.34 3h6nA1 LEU 1580 HB3 0.03 0.13 -0.22 -0.04 1.64 1.54 3h6nA1 LEU 1580 HG 0.09 -0.05 -0.34 -0.04 1.64 1.30 3h6nA1 LEU 1580 HD13 0.35 0.04 -0.38 -0.04 0.93 0.90 3h6nA1 LEU 1580 HD23 -0.03 0.02 -0.17 -0.04 0.89 0.67 3h6nA1 THR 1581 H 0.03 0.07 -0.18 -0.55 8.28 7.64 3h6nA1 THR 1581 HA 0.03 0.16 0.57 -0.75 4.39 4.40 3h6nA1 THR 1581 HB 0.03 -0.05 0.08 -0.04 4.32 4.34 3h6nA1 THR 1581 HG23 0.04 0.02 -0.09 -0.04 1.22 1.15 3h6nA1 GLN 1582 H 0.02 0.07 -0.26 -0.55 8.47 7.76 3h6nA1 GLN 1582 HA 0.04 0.07 0.39 -0.75 4.36 4.10 3h6nA1 GLN 1582 HB2 0.02 0.10 0.15 -0.04 2.15 2.37 3h6nA1 GLN 1582 HB3 0.02 0.04 0.02 -0.04 2.02 2.06 3h6nA1 GLN 1582 HG2 0.02 0.06 0.04 -0.04 2.40 2.49 3h6nA1 GLN 1582 HG3 0.02 -0.08 0.06 -0.04 2.39 2.35 3h6nA1 GLN 1582 HE21 0.01 0.05 0.03 -0.04 6.97 7.01 3h6nA1 GLN 1582 HE22 0.01 0.02 0.02 -0.04 7.69 7.71 3h6nA1 VAL 1583 H 0.02 0.44 -0.21 -0.55 8.24 7.94 3h6nA1 VAL 1583 HA 0.01 0.04 0.43 -0.75 4.13 3.85 3h6nA1 VAL 1583 HB -0.00 0.07 0.06 -0.04 2.12 2.22 3h6nA1 VAL 1583 HG13 -0.03 0.01 -0.20 -0.04 0.97 0.71 3h6nA1 VAL 1583 HG23 -0.00 0.02 -0.12 -0.04 0.95 0.80 3h6nA1 LYS 1584 H 0.01 0.54 -0.22 -0.55 8.42 8.19 3h6nA1 LYS 1584 HA -0.01 0.05 0.37 -0.75 4.32 3.98 3h6nA1 LYS 1584 HB2 0.03 0.04 0.21 -0.04 1.87 2.10 3h6nA1 LYS 1584 HB3 0.01 -0.02 -0.03 -0.04 1.79 1.72 3h6nA1 LYS 1584 HG2 -0.04 0.02 -0.06 -0.04 1.46 1.34 3h6nA1 LYS 1584 HG3 -0.01 0.14 0.08 -0.04 1.46 1.63 3h6nA1 LYS 1584 HD2 0.01 -0.19 -0.01 -0.04 1.69 1.46 3h6nA1 LYS 1584 HD3 -0.00 0.10 0.08 -0.04 1.68 1.82 3h6nA1 LYS 1584 HE2 -0.04 0.01 -0.15 -0.04 2.99 2.77 3h6nA1 LYS 1584 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.94 3h6nA1 GLU 1585 H 0.06 0.55 -0.13 -0.55 8.60 8.53 3h6nA1 GLU 1585 HA 0.16 0.02 0.42 -0.75 4.29 4.14 3h6nA1 GLU 1585 HB2 0.07 0.10 0.17 -0.04 2.09 2.39 3h6nA1 GLU 1585 HB3 0.13 -0.01 0.00 -0.04 1.99 2.06 3h6nA1 GLU 1585 HG2 0.14 -0.02 0.04 -0.04 2.34 2.45 3h6nA1 GLU 1585 HG3 0.09 0.12 0.05 -0.04 2.34 2.55 3h6nA1 LYS 1586 H 0.05 0.46 -0.27 -0.55 8.42 8.10 3h6nA1 LYS 1586 HA 0.06 0.02 0.41 -0.75 4.32 4.06 3h6nA1 LYS 1586 HB2 0.02 0.11 0.16 -0.04 1.87 2.11 3h6nA1 LYS 1586 HB3 0.01 0.01 0.00 -0.04 1.79 1.77 3h6nA1 LYS 1586 HG2 0.03 -0.04 0.05 -0.04 1.46 1.46 3h6nA1 LYS 1586 HG3 0.04 0.08 0.08 -0.04 1.46 1.61 3h6nA1 LYS 1586 HD2 0.01 -0.08 0.01 -0.04 1.69 1.58 3h6nA1 LYS 1586 HD3 0.00 0.20 0.12 -0.04 1.68 1.96 3h6nA1 LYS 1586 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 3h6nA1 LYS 1586 HE3 0.02 -0.05 -0.02 -0.04 2.99 2.90 3h6nA1 ILE 1587 H 0.03 0.48 -0.17 -0.55 8.25 8.05 3h6nA1 ILE 1587 HA 0.03 0.02 0.45 -0.75 4.18 3.92 3h6nA1 ILE 1587 HB 0.02 0.09 0.12 -0.04 1.89 2.08 3h6nA1 ILE 1587 HG12 0.03 -0.04 -0.06 -0.04 1.49 1.38 3h6nA1 ILE 1587 HG13 0.01 0.11 -0.02 -0.04 1.21 1.26 3h6nA1 ILE 1587 HG23 0.19 -0.00 -0.18 -0.04 0.93 0.90 3h6nA1 ILE 1587 HD13 -0.02 -0.02 -0.15 -0.04 0.88 0.65 3h6nA1 LEU 1588 H 0.06 0.69 -0.11 -0.55 8.37 8.46 3h6nA1 LEU 1588 HA 0.02 0.01 0.38 -0.75 4.35 4.01 3h6nA1 LEU 1588 HB2 0.14 0.03 0.10 -0.04 1.64 1.87 3h6nA1 LEU 1588 HB3 0.01 0.01 -0.03 -0.04 1.64 1.59 3h6nA1 LEU 1588 HG 0.03 -0.01 -0.07 -0.04 1.64 1.55 3h6nA1 LEU 1588 HD13 0.11 0.03 -0.32 -0.04 0.93 0.71 3h6nA1 LEU 1588 HD23 0.11 0.01 -0.09 -0.04 0.89 0.88 3h6nA1 GLU 1589 H 0.06 0.54 -0.22 -0.55 8.60 8.44 3h6nA1 GLU 1589 HA -0.19 0.02 0.40 -0.75 4.29 3.77 3h6nA1 GLU 1589 HB2 0.10 0.10 0.16 -0.04 2.09 2.41 3h6nA1 GLU 1589 HB3 0.14 -0.05 -0.01 -0.04 1.99 2.03 3h6nA1 GLU 1589 HG2 0.63 -0.04 0.02 -0.04 2.34 2.91 3h6nA1 GLU 1589 HG3 0.45 0.10 0.05 -0.04 2.34 2.91 3h6nA1 ALA 1590 H -0.05 0.38 -0.34 -0.55 8.40 7.84 3h6nA1 ALA 1590 HA -0.10 0.00 0.44 -0.75 4.34 3.93 3h6nA1 ALA 1590 HB3 -0.19 0.02 0.10 -0.04 1.41 1.31 3h6nA1 PHE 1591 H 0.01 0.54 -0.00 -0.55 8.34 8.34 3h6nA1 PHE 1591 HA -0.07 0.07 0.46 -0.75 4.62 4.33 3h6nA1 PHE 1591 HB2 -0.01 0.06 0.10 -0.04 3.15 3.26 3h6nA1 PHE 1591 HB3 -0.02 -0.03 -0.05 -0.04 3.06 2.92 3h6nA1 PHE 1591 HD2 0.01 0.05 -0.03 -0.04 7.28 7.28 3h6nA1 PHE 1591 HE2 0.02 0.10 -0.04 -0.04 7.38 7.41 3h6nA1 PHE 1591 HZ 0.05 0.15 -0.07 -0.04 7.32 7.40 3h6nA1 CYS 1592 H -0.41 0.66 -0.17 -0.55 8.50 8.03 3h6nA1 CYS 1592 HA -0.26 0.12 0.69 -0.75 4.58 4.37 3h6nA1 CYS 1592 HB2 -2.30 0.16 0.05 -0.04 2.97 0.83 3h6nA1 CYS 1592 HB3 -1.47 -0.07 0.09 -0.04 2.97 1.48 3h6nA1 LYS 1593 H -0.14 0.30 -0.43 -0.55 8.42 7.59 3h6nA1 LYS 1593 HA 0.26 0.02 0.35 -0.75 4.32 4.20 3h6nA1 LYS 1593 HB2 0.08 -0.11 0.07 -0.04 1.87 1.87 3h6nA1 LYS 1593 HB3 0.01 0.25 0.18 -0.04 1.79 2.19 3h6nA1 ASN 1594 H 0.04 0.14 -0.30 -0.55 8.53 7.86 3h6nA1 ASN 1594 HA 0.10 0.12 0.59 -0.75 4.76 4.81 3h6nA1 ASN 1594 HB2 0.03 0.04 0.02 -0.04 2.88 2.94 3h6nA1 ASN 1594 HB3 0.05 -0.04 0.14 -0.04 2.79 2.89 3h6nA1 ASN 1594 HD21 0.01 -0.01 -0.02 -0.04 7.03 6.97 3h6nA1 ASN 1594 HD22 0.01 0.05 -0.00 -0.04 7.74 7.76 3h6nA1 VAL 1595 H 0.25 0.58 -0.39 -0.55 8.24 8.14 3h6nA1 VAL 1595 HA 0.15 0.13 0.82 -0.75 4.13 4.47 3h6nA1 VAL 1595 HB 0.21 0.13 0.02 -0.04 2.12 2.43 3h6nA1 VAL 1595 HG13 0.25 0.03 -0.18 -0.04 0.97 1.04 3h6nA1 VAL 1595 HG23 0.04 -0.03 -0.15 -0.04 0.95 0.77 3h6nA1 PRO 1596 HA 0.08 0.06 0.49 -0.51 4.44 4.56 3h6nA1 PRO 1596 HB2 0.02 -0.10 0.00 -0.04 2.28 2.16 3h6nA1 PRO 1596 HB3 0.04 0.04 0.11 -0.04 2.02 2.16 3h6nA1 PRO 1596 HG2 0.07 0.02 0.08 -0.04 2.03 2.16 3h6nA1 PRO 1596 HG3 0.05 0.04 0.08 -0.04 2.03 2.16 3h6nA1 PRO 1596 HD2 0.11 0.11 0.22 -0.04 3.68 4.08 3h6nA1 PRO 1596 HD3 0.09 0.17 0.13 -0.04 3.65 4.00 3h6nA1 TYR 1597 H -0.09 0.13 0.20 -0.55 8.29 7.97 3h6nA1 TYR 1597 HA -1.87 0.18 0.31 -0.75 4.56 2.43 3h6nA1 TYR 1597 HB2 -0.86 0.08 0.13 -0.04 3.06 2.37 3h6nA1 TYR 1597 HB3 -0.42 -0.06 0.11 -0.04 2.98 2.57 3h6nA1 TYR 1597 HD2 -1.36 0.02 -0.09 -0.04 7.15 5.68 3h6nA1 TYR 1597 HE2 -0.13 -0.01 -0.04 -0.04 6.85 6.63 3h6nA1 SER 1598 H -0.10 0.02 -0.27 -0.55 8.46 7.57 3h6nA1 SER 1598 HA -0.18 0.07 0.40 -0.75 4.49 4.03 3h6nA1 SER 1598 HB2 -0.04 0.02 0.06 -0.04 3.95 3.95 3h6nA1 SER 1598 HB3 -0.03 -0.04 0.07 -0.04 3.93 3.89 3h6nA1 GLN 1599 H -0.04 0.48 -0.51 -0.55 8.47 7.85 3h6nA1 GLN 1599 HA 0.02 0.15 0.75 -0.75 4.36 4.53 3h6nA1 GLN 1599 HB2 0.13 0.14 -0.01 -0.04 2.15 2.37 3h6nA1 GLN 1599 HB3 0.07 -0.03 0.07 -0.04 2.02 2.09 3h6nA1 GLN 1599 HG2 0.02 -0.15 -0.23 -0.04 2.40 2.00 3h6nA1 GLN 1599 HG3 0.04 -0.02 -0.04 -0.04 2.39 2.33 3h6nA1 GLN 1599 HE21 0.01 -0.02 -0.05 -0.04 6.97 6.87 3h6nA1 GLN 1599 HE22 0.01 -0.04 -0.07 -0.04 7.69 7.56 3h6nA1 TRP 1600 H 0.03 0.23 -0.17 -0.55 7.97 7.52 3h6nA1 TRP 1600 HA -0.03 0.06 0.41 -0.75 4.62 4.31 3h6nA1 TRP 1600 HB2 -0.30 -0.01 0.03 -0.04 3.23 2.90 3h6nA1 TRP 1600 HB3 -0.03 0.12 -0.01 -0.04 3.23 3.26 3h6nA1 TRP 1600 HD1 -0.01 -0.07 -0.26 -0.04 7.22 6.84 3h6nA1 TRP 1600 HE1 0.08 0.51 -0.16 -0.04 10.20 10.58 3h6nA1 TRP 1600 HE3 0.17 -0.01 -0.09 -0.04 7.59 7.62 3h6nA1 TRP 1600 HZ2 0.12 0.09 -0.13 -0.04 7.44 7.47 3h6nA1 TRP 1600 HZ3 0.20 -0.06 -0.11 -0.04 7.13 7.12 3h6nA1 TRP 1600 HH2 0.11 -0.04 -0.03 -0.04 7.19 7.19 3h6nA1 PRO 1601 HA 0.08 0.03 0.60 -0.51 4.44 4.63 3h6nA1 PRO 1601 HB2 0.13 0.02 -0.12 -0.04 2.28 2.27 3h6nA1 PRO 1601 HB3 0.11 0.02 0.06 -0.04 2.02 2.17 3h6nA1 PRO 1601 HG2 0.21 0.03 0.02 -0.04 2.03 2.24 3h6nA1 PRO 1601 HG3 0.08 0.04 0.06 -0.04 2.03 2.17 3h6nA1 PRO 1601 HD2 0.07 0.06 0.17 -0.04 3.68 3.93 3h6nA1 PRO 1601 HD3 0.05 0.19 0.19 -0.04 3.65 4.04 3h6nA1 ARG 1602 H 0.06 0.08 0.13 -0.55 8.46 8.17 3h6nA1 ARG 1602 HA 0.11 0.23 0.74 -0.75 4.34 4.66 3h6nA1 ARG 1602 HB2 0.04 -0.08 0.03 -0.04 1.90 1.85 3h6nA1 ARG 1602 HB3 0.06 -0.10 0.12 -0.04 1.80 1.84 3h6nA1 ARG 1602 HG2 0.01 0.06 -0.01 -0.04 1.67 1.70 3h6nA1 ARG 1602 HG3 0.02 -0.03 -0.00 -0.04 1.67 1.62 3h6nA1 ARG 1602 HD2 0.02 -0.09 -0.03 -0.04 3.22 3.08 3h6nA1 ARG 1602 HD3 0.01 0.17 -0.51 -0.04 3.22 2.85 3h6nA1 ALA 1603 H 0.08 0.16 0.11 -0.55 8.40 8.20 3h6nA1 ALA 1603 HA 0.04 0.15 0.32 -0.75 4.34 4.10 3h6nA1 ALA 1603 HB3 0.05 -0.00 0.11 -0.04 1.41 1.53 3h6nA1 GLU 1604 H 0.04 0.02 -0.23 -0.55 8.60 7.88 3h6nA1 GLU 1604 HA 0.02 0.12 0.42 -0.75 4.29 4.10 3h6nA1 ASP 1605 H 0.03 0.52 -0.45 -0.55 8.40 7.96 3h6nA1 ASP 1605 HA 0.02 0.15 0.70 -0.75 4.63 4.75 3h6nA1 ASP 1605 HB2 0.05 0.09 0.13 -0.04 2.71 2.94 3h6nA1 ASP 1605 HB3 0.04 0.01 0.20 -0.04 2.70 2.91 3h6nA1 VAL 1606 H 0.01 0.36 -0.20 -0.55 8.24 7.85 3h6nA1 VAL 1606 HA -0.02 0.25 1.19 -0.75 4.13 4.80 3h6nA1 VAL 1606 HB -0.17 0.25 -0.05 -0.04 2.12 2.11 3h6nA1 VAL 1606 HG13 -0.00 -0.06 -0.31 -0.04 0.97 0.55 3h6nA1 VAL 1606 HG23 -0.06 -0.03 -0.14 -0.04 0.95 0.68 3h6nA1 ASP 1607 H -0.05 0.54 0.27 -0.55 8.40 8.62 3h6nA1 ASP 1607 HA -0.03 0.08 0.87 -0.75 4.63 4.80 3h6nA1 ASP 1607 HB2 -0.02 0.05 0.07 -0.04 2.71 2.78 3h6nA1 ASP 1607 HB3 -0.02 -0.04 -0.10 -0.04 2.70 2.50 3h6nA1 LEU 1608 H -0.05 0.17 0.17 -0.55 8.37 8.12 3h6nA1 LEU 1608 HA -0.12 0.39 0.88 -0.75 4.35 4.75 3h6nA1 LEU 1608 HB2 -0.09 0.02 -0.08 -0.04 1.64 1.46 3h6nA1 LEU 1608 HB3 -0.07 -0.03 0.16 -0.04 1.64 1.65 3h6nA1 LEU 1608 HG -0.10 -0.01 -0.17 -0.04 1.64 1.32 3h6nA1 LEU 1608 HD13 -0.12 0.05 -0.04 -0.04 0.93 0.78 3h6nA1 LEU 1608 HD23 -0.07 -0.03 -0.13 -0.04 0.89 0.63 3h6nA1 GLU 1609 H -0.13 0.85 0.27 -0.55 8.60 9.04 3h6nA1 GLU 1609 HA -0.02 0.23 1.03 -0.75 4.29 4.78 3h6nA1 TRP 1610 H 0.08 0.64 0.32 -0.55 7.97 8.47 3h6nA1 TRP 1610 HA -0.36 0.24 0.99 -0.75 4.62 4.73 3h6nA1 TRP 1610 HB2 -0.15 0.00 -0.01 -0.04 3.23 3.03 3h6nA1 TRP 1610 HB3 -0.11 -0.02 0.19 -0.04 3.23 3.25 3h6nA1 TRP 1610 HD1 -0.14 0.23 -0.03 -0.04 7.22 7.24 3h6nA1 TRP 1610 HE1 -0.02 0.01 -0.07 -0.04 10.20 10.08 3h6nA1 TRP 1610 HE3 0.21 -0.07 -0.03 -0.04 7.59 7.67 3h6nA1 TRP 1610 HZ2 0.04 0.03 0.04 -0.04 7.44 7.51 3h6nA1 TRP 1610 HZ3 0.34 0.04 -0.01 -0.04 7.13 7.46 3h6nA1 TRP 1610 HH2 0.12 0.05 0.01 -0.04 7.19 7.33 3h6nA1 PHE 1611 H -0.32 0.48 0.18 -0.55 8.34 8.14 3h6nA1 PHE 1611 HA -0.42 0.08 0.83 -0.75 4.62 4.35 3h6nA1 PHE 1611 HB2 -0.12 0.02 0.23 -0.04 3.15 3.24 3h6nA1 PHE 1611 HB3 -0.19 0.11 0.09 -0.04 3.06 3.03 3h6nA1 PHE 1611 HD2 -0.08 -0.01 -0.15 -0.04 7.28 6.99 3h6nA1 PHE 1611 HE2 -0.03 -0.01 -0.14 -0.04 7.38 7.16 3h6nA1 PHE 1611 HZ -0.02 -0.02 -0.09 -0.04 7.32 7.15 3h6nA1 ALA 1612 H -1.08 0.28 0.24 -0.55 8.40 7.29 3h6nA1 ALA 1612 HA -1.45 0.08 0.43 -0.75 4.34 2.64 3h6nA1 ALA 1612 HB3 -1.49 -0.02 0.03 -0.04 1.41 -0.11 3h6nA1 SER 1613 H -0.43 0.49 0.13 -0.55 8.46 8.10 3h6nA1 SER 1613 HA -0.14 0.23 0.65 -0.75 4.49 4.48 3h6nA1 SER 1614 H -0.09 0.15 0.15 -0.55 8.46 8.12 3h6nA1 SER 1614 HA -0.12 0.18 0.62 -0.75 4.49 4.42 3h6nA1 THR 1615 H -0.10 -0.02 -0.07 -0.55 8.28 7.53 3h6nA1 THR 1615 HA -0.09 0.26 0.74 -0.75 4.39 4.54 3h6nA1 GLN 1616 H -0.18 0.04 -0.26 -0.55 8.47 7.52 3h6nA1 GLN 1616 HA -0.10 0.23 0.93 -0.75 4.36 4.66 3h6nA1 SER 1617 H -0.12 0.28 0.16 -0.55 8.46 8.22 3h6nA1 SER 1617 HA -0.43 0.26 1.03 -0.75 4.49 4.60 3h6nA1 SER 1617 HB2 0.19 0.02 -0.13 -0.04 3.95 4.00 3h6nA1 SER 1617 HB3 0.02 0.01 -0.14 -0.04 3.93 3.78 3h6nA1 TYR 1618 H -0.20 0.61 0.34 -0.55 8.29 8.49 3h6nA1 TYR 1618 HA 0.03 0.14 1.00 -0.75 4.56 4.98 3h6nA1 TYR 1618 HB2 0.19 0.00 0.08 -0.04 3.06 3.29 3h6nA1 TYR 1618 HB3 0.12 0.04 0.04 -0.04 2.98 3.14 3h6nA1 TYR 1618 HD2 0.20 0.13 -0.15 -0.04 7.15 7.29 3h6nA1 TYR 1618 HE2 -0.08 0.03 -0.08 -0.04 6.85 6.68 3h6nA1 ILE 1619 H 0.13 0.14 0.15 -0.55 8.25 8.13 3h6nA1 ILE 1619 HA 0.01 0.25 0.83 -0.75 4.18 4.52 3h6nA1 ILE 1619 HB 0.06 -0.06 0.14 -0.04 1.89 1.99 3h6nA1 ILE 1619 HG12 0.03 0.06 -0.08 -0.04 1.49 1.45 3h6nA1 ILE 1619 HG13 0.06 -0.07 -0.11 -0.04 1.21 1.05 3h6nA1 ILE 1619 HG23 0.02 0.00 -0.14 -0.04 0.93 0.77 3h6nA1 ILE 1619 HD13 0.04 0.00 -0.02 -0.04 0.88 0.87 3h6nA1 LEU 1620 H -0.07 0.82 0.36 -0.55 8.37 8.93 3h6nA1 LEU 1620 HA -0.47 0.07 0.62 -0.75 4.35 3.82 3h6nA1 LEU 1620 HB2 -0.14 -0.01 0.11 -0.04 1.64 1.55 3h6nA1 LEU 1620 HB3 -0.36 -0.03 -0.06 -0.04 1.64 1.15 3h6nA1 LEU 1620 HG -0.11 0.14 -0.05 -0.04 1.64 1.58 3h6nA1 LEU 1620 HD13 -0.15 -0.01 -0.14 -0.04 0.93 0.59 3h6nA1 LEU 1620 HD23 -0.66 -0.01 -0.21 -0.04 0.89 -0.03 3h6nA1 ARG 1621 H 0.20 0.23 0.13 -0.55 8.46 8.46 3h6nA1 ARG 1621 HA 0.05 0.19 0.84 -0.75 4.34 4.67 3h6nA1 ARG 1621 HB2 0.10 0.02 -0.10 -0.04 1.90 1.87 3h6nA1 ARG 1621 HB3 0.06 -0.08 0.03 -0.04 1.80 1.77 3h6nA1 ASP 1622 H 0.05 0.18 0.12 -0.55 8.40 8.20 3h6nA1 ASP 1622 HA 0.04 0.09 0.65 -0.75 4.63 4.66 3h6nA1 ASP 1622 HB2 0.02 0.05 0.20 -0.04 2.71 2.94 3h6nA1 ASP 1622 HB3 0.01 0.06 0.03 -0.04 2.70 2.76 3h6nA1 LEU 1623 H 0.03 0.18 0.00 -0.55 8.37 8.03 3h6nA1 LEU 1623 HA -0.02 0.20 0.96 -0.75 4.35 4.74 3h6nA1 LEU 1623 HB2 0.01 -0.03 0.08 -0.04 1.64 1.67 3h6nA1 LEU 1623 HB3 -0.00 0.07 -0.02 -0.04 1.64 1.64 3h6nA1 LEU 1623 HG -0.01 -0.14 -0.32 -0.04 1.64 1.13 3h6nA1 LEU 1623 HD13 -0.00 0.01 -0.06 -0.04 0.93 0.84 3h6nA1 LEU 1623 HD23 -0.03 0.05 -0.17 -0.04 0.89 0.69 3h6nA1 ASP 1624 H -0.00 0.28 0.19 -0.55 8.40 8.32 3h6nA1 ASP 1624 HA 0.04 0.16 0.30 -0.75 4.63 4.37 3h6nA1 ASP 1624 HB2 0.08 -0.06 0.22 -0.04 2.71 2.91 3h6nA1 ASP 1624 HB3 0.09 0.17 0.03 -0.04 2.70 2.94 3h6nA1 ASP 1625 H 0.04 0.20 0.14 -0.55 8.40 8.24 3h6nA1 ASP 1625 HA 0.02 0.16 0.46 -0.75 4.63 4.52 3h6nA1 ASP 1625 HB2 0.03 0.01 0.10 -0.04 2.71 2.81 3h6nA1 ASP 1625 HB3 0.02 0.06 0.16 -0.04 2.70 2.89 3h6nA1 THR 1626 H 0.06 -0.02 -0.37 -0.55 8.28 7.41 3h6nA1 THR 1626 HA 0.04 0.25 0.88 -0.75 4.39 4.80 3h6nA1 THR 1626 HB 0.04 0.06 0.10 -0.04 4.32 4.47 3h6nA1 THR 1626 HG23 0.05 -0.01 -0.06 -0.04 1.22 1.16 3h6nA1 SER 1627 H -0.01 0.27 -0.17 -0.55 8.46 8.01 3h6nA1 SER 1627 HA -0.30 0.01 0.42 -0.75 4.49 3.86 3h6nA1 SER 1627 HB2 -0.05 0.04 0.15 -0.04 3.95 4.05 3h6nA1 SER 1627 HB3 -0.11 0.21 0.12 -0.04 3.93 4.11 3h6nA1 VAL 1628 H -0.15 0.10 0.19 -0.55 8.24 7.83 3h6nA1 VAL 1628 HA 0.00 0.08 0.57 -0.75 4.13 4.03 3h6nA1 VAL 1628 HB -0.05 -0.04 0.14 -0.04 2.12 2.13 3h6nA1 VAL 1628 HG13 -0.01 -0.01 -0.20 -0.04 0.97 0.71 3h6nA1 VAL 1628 HG23 0.06 0.02 0.08 -0.04 0.95 1.06 3h6nA1 VAL 1629 H -0.01 0.19 0.19 -0.55 8.24 8.06 3h6nA1 VAL 1629 HA -0.02 0.20 0.86 -0.75 4.13 4.42 3h6nA1 GLU 1630 H -0.01 0.97 0.19 -0.55 8.60 9.20 3h6nA1 GLU 1630 HA -0.01 0.11 0.93 -0.75 4.29 4.56 3h6nA1 ASP 1631 H -0.00 0.18 0.12 -0.55 8.40 8.14 3h6nA1 ASP 1631 HA -0.00 0.03 0.33 -0.75 4.63 4.24 3h6nA1 GLY 1632 H -0.00 0.05 -0.29 -0.55 8.43 7.64 3h6nA1 GLY 1632 HA2 -0.00 -0.01 0.21 -0.51 4.01 3.70 3h6nA1 GLY 1632 HA3 -0.00 0.12 0.36 -0.51 4.01 3.97 3h6nA1 ARG 1633 H -0.01 0.41 -0.48 -0.55 8.46 7.83 3h6nA1 ARG 1633 HA -0.01 0.13 0.91 -0.75 4.34 4.62 3h6nA1 ARG 1633 HB2 -0.01 0.10 0.02 -0.04 1.90 1.97 3h6nA1 ARG 1633 HB3 -0.01 0.12 -0.06 -0.04 1.80 1.81 3h6nA1 ARG 1633 HG2 -0.01 -0.02 0.03 -0.04 1.67 1.63 3h6nA1 ARG 1633 HG3 -0.01 0.03 -0.20 -0.04 1.67 1.46 3h6nA1 ARG 1633 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.16 3h6nA1 ARG 1633 HD3 -0.01 0.00 -0.00 -0.04 3.22 3.17 3h6nA1 LYS 1634 H -0.01 0.11 0.12 -0.55 8.42 8.09 3h6nA1 LYS 1634 HA -0.03 0.19 0.81 -0.75 4.32 4.54 3h6nA1 LYS 1634 HB2 -0.02 -0.07 0.08 -0.04 1.87 1.82 3h6nA1 LYS 1634 HB3 -0.03 0.09 -0.01 -0.04 1.79 1.79 3h6nA1 LYS 1634 HG2 -0.02 0.06 -0.08 -0.04 1.46 1.39 3h6nA1 LYS 1634 HG3 -0.01 -0.05 -0.01 -0.04 1.46 1.35 3h6nA1 LYS 1634 HD2 -0.01 -0.06 -0.04 -0.04 1.69 1.54 3h6nA1 LYS 1634 HD3 -0.02 0.04 0.00 -0.04 1.68 1.66 3h6nA1 LYS 1634 HE2 -0.01 0.07 -0.06 -0.04 2.99 2.95 3h6nA1 LYS 1634 HE3 -0.00 -0.03 -0.06 -0.04 2.99 2.85 3h6nA1 LYS 1635 H -0.05 0.73 0.30 -0.55 8.42 8.85 3h6nA1 LYS 1635 HA -0.04 0.08 0.80 -0.75 4.32 4.41 3h6nA1 LEU 1636 H -0.04 0.08 0.13 -0.55 8.37 8.00 3h6nA1 LEU 1636 HA -0.06 0.11 0.45 -0.75 4.35 4.10 3h6nA1 LEU 1636 HB2 -0.03 -0.01 0.15 -0.04 1.64 1.71 3h6nA1 LEU 1636 HB3 -0.02 0.01 0.07 -0.04 1.64 1.66 3h6nA1 LEU 1636 HG -0.02 0.03 0.07 -0.04 1.64 1.68 3h6nA1 LEU 1636 HD13 -0.00 -0.02 0.06 -0.04 0.93 0.92 3h6nA1 LEU 1636 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.78 3h6nA1 ASN 1637 H -0.09 0.95 0.54 -0.55 8.53 9.38 3h6nA1 ASN 1637 HA -0.37 0.02 0.70 -0.75 4.76 4.36 3h6nA1 ASN 1637 HB2 0.04 0.10 0.33 -0.04 2.88 3.31 3h6nA1 ASN 1637 HB3 -0.08 0.01 0.05 -0.04 2.79 2.72 3h6nA1 ASN 1637 HD21 -0.04 -0.22 -0.14 -0.04 7.03 6.60 3h6nA1 ASN 1637 HD22 0.20 0.20 -0.06 -0.04 7.74 8.05 3h6nA1 THR 1638 H -0.03 0.09 0.23 -0.55 8.28 8.02 3h6nA1 THR 1638 HA 0.03 0.20 0.92 -0.75 4.39 4.79 3h6nA1 THR 1638 HB 0.02 0.22 0.14 -0.04 4.32 4.65 3h6nA1 THR 1638 HG23 -0.01 0.03 -0.16 -0.04 1.22 1.04 3h6nA1 LEU 1639 H 0.03 0.50 0.09 -0.55 8.37 8.45 3h6nA1 LEU 1639 HA 0.08 0.04 0.43 -0.75 4.35 4.15 3h6nA1 LEU 1639 HB2 -0.00 -0.01 0.04 -0.04 1.64 1.63 3h6nA1 LEU 1639 HB3 -0.01 0.06 0.07 -0.04 1.64 1.71 3h6nA1 LEU 1639 HG -0.09 0.04 -0.13 -0.04 1.64 1.43 3h6nA1 LEU 1639 HD13 -0.09 -0.01 -0.06 -0.04 0.93 0.73 3h6nA1 LEU 1639 HD23 -0.05 0.02 -0.16 -0.04 0.89 0.66 3h6nA1 ALA 1640 H 0.02 0.62 0.04 -0.55 8.40 8.53 3h6nA1 ALA 1640 HA -0.03 0.09 0.43 -0.75 4.34 4.08 3h6nA1 ALA 1640 HB3 -0.00 0.00 0.02 -0.04 1.41 1.39 3h6nA1 HIS 1641 H 0.08 0.06 -0.35 -0.55 8.41 7.65 3h6nA1 HIS 1641 HA -0.10 0.08 0.47 -0.75 4.63 4.33 3h6nA1 HIS 1641 HB2 -0.12 -0.10 0.19 -0.04 3.26 3.19 3h6nA1 HIS 1641 HB3 -0.23 0.23 0.18 -0.04 3.20 3.34 3h6nA1 HIS 1641 HD2 -1.23 -0.00 -0.17 -0.04 6.97 5.52 3h6nA1 HIS 1641 HE1 -0.12 0.08 0.09 -0.04 7.75 7.76 3h6nA1 TYR 1642 H 0.11 0.29 -0.23 -0.55 8.29 7.91 3h6nA1 TYR 1642 HA -0.07 0.10 0.54 -0.75 4.56 4.38 3h6nA1 TYR 1642 HB2 -0.09 0.08 0.02 -0.04 3.06 3.03 3h6nA1 TYR 1642 HB3 0.04 -0.01 0.04 -0.04 2.98 3.01 3h6nA1 TYR 1642 HD2 0.10 0.08 -0.03 -0.04 7.15 7.26 3h6nA1 TYR 1642 HE2 0.10 0.01 -0.07 -0.04 6.85 6.85 3h6nA1 LYS 1643 H -0.04 0.28 -0.71 -0.55 8.42 7.39 3h6nA1 LYS 1643 HA -0.06 0.04 0.25 -0.75 4.32 3.79 3h6nA1 LYS 1643 HB2 0.04 0.08 -0.02 -0.04 1.87 1.93 3h6nA1 LYS 1643 HB3 0.01 -0.07 0.14 -0.04 1.79 1.82 3h6nA1 LYS 1643 HG2 -0.04 0.21 0.04 -0.04 1.46 1.62 3h6nA1 LYS 1643 HG3 -0.04 0.01 -0.12 -0.04 1.46 1.27 3h6nA1 ILE 1644 H -0.20 0.21 -0.16 -0.55 8.25 7.54 3h6nA1 ILE 1644 HA -0.99 0.12 0.38 -0.75 4.18 2.94 3h6nA1 ILE 1644 HB -0.28 -0.07 -0.01 -0.04 1.89 1.50 3h6nA1 ILE 1644 HG12 -0.24 0.10 -0.02 -0.04 1.49 1.29 3h6nA1 ILE 1644 HG13 -0.34 -0.08 -0.05 -0.04 1.21 0.70 3h6nA1 ILE 1644 HG23 -0.56 0.04 -0.17 -0.04 0.93 0.20 3h6nA1 ILE 1644 HD13 -1.18 0.02 -0.14 -0.04 0.88 -0.46 3h6nA1 PRO 1645 HA -0.05 0.07 0.47 -0.51 4.44 4.42 3h6nA1 PRO 1645 HB2 0.04 0.12 0.02 -0.04 2.28 2.42 3h6nA1 PRO 1645 HB3 0.05 0.02 0.10 -0.04 2.02 2.14 3h6nA1 PRO 1645 HG2 0.13 -0.01 -0.02 -0.04 2.03 2.09 3h6nA1 PRO 1645 HG3 0.25 0.05 0.08 -0.04 2.03 2.36 3h6nA1 PRO 1645 HD2 -0.45 -0.01 0.17 -0.04 3.68 3.35 3h6nA1 PRO 1645 HD3 -0.15 0.31 0.28 -0.04 3.65 4.05 3h6nA1 GLU 1646 H -0.02 0.09 0.15 -0.55 8.60 8.28 3h6nA1 GLU 1646 HA -0.03 0.01 0.59 -0.75 4.29 4.11 3h6nA1 GLU 1646 HB2 -0.02 0.05 0.17 -0.04 2.09 2.26 3h6nA1 GLU 1646 HB3 -0.00 -0.01 0.14 -0.04 1.99 2.08 3h6nA1 GLU 1646 HG2 -0.00 0.00 0.02 -0.04 2.34 2.32 3h6nA1 GLU 1646 HG3 -0.00 0.06 -0.09 -0.04 2.34 2.26 3h6nA1 GLY 1647 H -0.02 0.43 0.30 -0.55 8.43 8.60 3h6nA1 GLY 1647 HA2 0.00 0.04 0.34 -0.51 4.01 3.89 3h6nA1 GLY 1647 HA3 0.02 -0.00 0.41 -0.51 4.01 3.93 3h6nA1 ALA 1648 H -0.02 0.23 -0.28 -0.55 8.40 7.78 3h6nA1 ALA 1648 HA 0.14 0.05 0.35 -0.75 4.34 4.12 3h6nA1 ALA 1648 HB3 -0.08 0.02 -0.03 -0.04 1.41 1.28 3h6nA1 SER 1649 H 0.19 0.16 0.21 -0.55 8.46 8.47 3h6nA1 SER 1649 HA 0.04 0.27 0.94 -0.75 4.49 4.99 3h6nA1 SER 1649 HB2 0.17 -0.02 0.23 -0.04 3.95 4.29 3h6nA1 SER 1649 HB3 0.13 0.01 0.06 -0.04 3.93 4.09 3h6nA1 LEU 1650 H -0.04 0.67 0.32 -0.55 8.37 8.77 3h6nA1 LEU 1650 HA -0.29 0.21 1.10 -0.75 4.35 4.62 3h6nA1 LEU 1650 HB2 -0.07 -0.05 -0.02 -0.04 1.64 1.45 3h6nA1 LEU 1650 HB3 -0.13 0.04 0.04 -0.04 1.64 1.55 3h6nA1 LEU 1650 HG -0.07 0.00 -0.31 -0.04 1.64 1.21 3h6nA1 LEU 1650 HD13 -0.10 -0.01 -0.14 -0.04 0.93 0.63 3h6nA1 LEU 1650 HD23 -0.06 0.02 -0.18 -0.04 0.89 0.63 3h6nA1 ALA 1651 H -0.42 0.68 0.31 -0.55 8.40 8.42 3h6nA1 ALA 1651 HA -0.09 0.33 0.89 -0.75 4.34 4.72 3h6nA1 ALA 1651 HB3 0.01 -0.02 0.04 -0.04 1.41 1.41 3h6nA1 SER 1653 HA 0.01 -0.04 0.36 -0.75 4.49 4.06 3h6nA1 SER 1653 HB2 -0.03 -0.03 0.00 -0.04 3.95 3.85 3h6nA1 SER 1653 HB3 0.00 0.09 -0.16 -0.04 3.93 3.83 3h6nA1 LEU 1654 H 0.13 0.12 0.18 -0.55 8.37 8.25 3h6nA1 LEU 1654 HA 0.06 0.25 0.82 -0.75 4.35 4.73 3h6nA1 LEU 1654 HB2 0.09 -0.06 0.17 -0.04 1.64 1.79 3h6nA1 LEU 1654 HB3 0.06 0.02 0.06 -0.04 1.64 1.74 3h6nA1 LEU 1654 HG 0.35 -0.01 0.02 -0.04 1.64 1.95 3h6nA1 LEU 1654 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 3h6nA1 LEU 1654 HD23 0.10 0.03 0.04 -0.04 0.89 1.02 3h6nA1 ILE 1655 H 0.03 0.67 0.36 -0.55 8.25 8.76 3h6nA1 ILE 1655 HA 0.02 0.13 0.89 -0.75 4.18 4.46 3h6nA1 ILE 1655 HB 0.01 -0.10 0.01 -0.04 1.89 1.78 3h6nA1 ILE 1655 HG12 0.01 -0.04 -0.33 -0.04 1.49 1.08 3h6nA1 ILE 1655 HG13 0.01 0.17 -0.25 -0.04 1.21 1.10 3h6nA1 ILE 1655 HG23 0.00 0.02 -0.26 -0.04 0.93 0.66 3h6nA1 ILE 1655 HD13 0.01 0.03 -0.27 -0.04 0.88 0.61 3h6nA1 ASP 1656 H 0.01 0.08 0.04 -0.55 8.40 7.99 3h6nA1 ASP 1656 HA 0.01 0.15 0.17 -0.75 4.63 4.21 3h6nA1 ASP 1656 HB2 0.01 0.01 0.07 -0.04 2.71 2.76 3h6nA1 ASP 1656 HB3 0.01 -0.00 0.08 -0.04 2.70 2.75