============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. PHE 4 1.000 -39.330 7.628 -32.464 -99.200 -91.000 PHE 13 1.000 -29.403 2.084 -35.786 -99.200 -91.000 TYR 14 0.840 -24.214 6.769 -32.229 -99.200 -91.000 PHE 26 1.000 -27.082 4.269 -40.454 -99.200 -91.000 TYR 27 0.840 -20.379 3.889 -34.414 -99.200 -91.000 TYR 28 0.840 -28.531 -2.194 -30.610 -99.200 -91.000 PHE 33 1.000 -34.124 -3.481 -25.691 -99.200 -91.000 TYR 45 0.840 -41.890 5.110 -36.319 -99.200 -91.000 HIS 46 0.900 -33.887 5.909 -32.668 -99.200 -91.000 TYR 54 0.840 -28.116 7.683 -43.943 -99.200 -91.000 TYR 55 0.840 -34.647 1.064 -45.409 -99.200 -91.000 TYR 59 0.840 -27.779 -0.376 -43.979 -99.200 -91.000 HIS 67 0.900 -21.818 -3.680 -17.852 -99.200 -91.000 PHE 74 1.000 -32.478 -6.386 -29.562 -99.200 -91.000 PHE 78 1.000 -37.453 -6.018 -29.871 -99.200 -91.000 TRP 82 1.040 -34.898 -6.121 -33.481 -99.200 -91.000 TRP6 82 1.020 -34.196 -4.001 -34.258 -99.200 -91.000 PHE 83 1.000 -32.354 -11.363 -37.885 -99.200 -91.000 PHE 86 1.000 -35.386 -2.645 -39.706 -99.200 -91.000 PHE 89 1.000 -35.260 -1.787 -49.822 -99.200 -91.000 TYR 91 0.840 -33.732 -7.501 -42.731 -99.200 -91.000 TYR 98 0.840 -17.011 -3.002 -39.622 -99.200 -91.000 TYR 100 0.840 -15.044 -2.015 -29.481 -99.200 -91.000 TRP 105 1.040 -26.184 -12.869 -21.303 -99.200 -91.000 TRP6 105 1.020 -27.091 -11.622 -23.096 -99.200 -91.000 TYR 109 0.840 -29.654 -13.201 -27.319 -99.200 -91.000 TYR 112 0.840 -32.463 -20.110 -25.401 -99.200 -91.000 HIS 113 0.900 -32.227 -16.206 -28.406 -99.200 -91.000 PHE 126 1.000 -17.843 -12.054 -33.955 -99.200 -91.000 HIS 136 0.900 -12.382 -3.815 -41.079 -99.200 -91.000 HIS 139 0.900 -8.560 6.567 -33.581 -99.200 -91.000 PHE 158 1.000 -2.157 -7.100 -12.289 -99.200 -91.000 HIS 159 0.900 -0.423 -9.161 -21.004 -99.200 -91.000 HIS 166 0.900 -17.039 -29.375 -16.437 -99.200 -91.000 PHE 196 1.000 -7.816 -13.517 -29.303 -99.200 -91.000 TYR 201 0.840 -16.848 -9.647 -14.815 -99.200 -91.000 TYR 202 0.840 -20.128 -0.989 -16.258 -99.200 -91.000 PHE 217 1.000 -8.381 -12.068 -8.532 -99.200 -91.000 PHE 230 1.000 -10.631 -14.219 -12.800 -99.200 -91.000 HIS 232 0.900 -0.897 -12.940 -12.649 -99.200 -91.000 HIS 244 0.900 -6.633 3.292 -5.274 -99.200 -91.000 TRP 249 1.040 -18.733 2.880 -8.018 -99.200 -91.000 TRP6 249 1.020 -20.258 1.651 -6.658 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d4qB1 LYS 1560 HA 0.11 -0.01 0.18 -0.75 4.32 3.85 2d4qB1 LYS 1560 HB2 0.04 -0.01 0.01 -0.04 1.87 1.87 2d4qB1 LYS 1560 HB3 0.06 0.04 0.02 -0.04 1.79 1.87 2d4qB1 LYS 1560 HG2 0.01 0.01 0.04 -0.04 1.46 1.49 2d4qB1 LYS 1560 HG3 0.01 -0.01 0.04 -0.04 1.46 1.46 2d4qB1 LYS 1560 HD2 0.02 -0.00 0.01 -0.04 1.69 1.68 2d4qB1 LYS 1560 HD3 0.03 0.02 0.01 -0.04 1.68 1.70 2d4qB1 LYS 1560 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 2d4qB1 LYS 1560 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 2d4qB1 GLU 1561 H 0.07 0.21 0.10 -0.55 8.60 8.43 2d4qB1 GLU 1561 HA 0.07 0.14 0.52 -0.75 4.29 4.26 2d4qB1 GLU 1561 HB2 0.05 -0.13 0.25 -0.04 2.09 2.23 2d4qB1 GLU 1561 HB3 0.05 0.05 0.10 -0.04 1.99 2.15 2d4qB1 GLU 1561 HG2 0.04 0.04 0.05 -0.04 2.34 2.43 2d4qB1 GLU 1561 HG3 0.04 0.01 0.11 -0.04 2.34 2.46 2d4qB1 GLU 1562 H 0.08 0.15 0.11 -0.55 8.60 8.40 2d4qB1 GLU 1562 HA 0.06 0.10 0.33 -0.75 4.29 4.02 2d4qB1 GLU 1562 HB2 0.10 -0.01 0.07 -0.04 2.09 2.21 2d4qB1 GLU 1562 HB3 0.07 0.01 0.07 -0.04 1.99 2.10 2d4qB1 GLU 1562 HG2 0.04 0.06 0.07 -0.04 2.34 2.46 2d4qB1 GLU 1562 HG3 0.05 -0.05 0.12 -0.04 2.34 2.43 2d4qB1 PHE 1563 H 0.26 0.09 -0.45 -0.55 8.34 7.69 2d4qB1 PHE 1563 HA 0.11 0.06 0.52 -0.75 4.62 4.57 2d4qB1 PHE 1563 HB2 0.13 -0.04 0.03 -0.04 3.15 3.22 2d4qB1 PHE 1563 HB3 0.11 0.07 -0.02 -0.04 3.06 3.18 2d4qB1 PHE 1563 HD2 0.19 -0.02 -0.14 -0.04 7.28 7.27 2d4qB1 PHE 1563 HE2 0.15 0.01 -0.10 -0.04 7.38 7.40 2d4qB1 PHE 1563 HZ -0.16 0.07 -0.10 -0.04 7.32 7.09 2d4qB1 LYS 1564 H 0.24 0.40 -0.19 -0.55 8.42 8.32 2d4qB1 LYS 1564 HA 0.18 0.04 0.44 -0.75 4.32 4.22 2d4qB1 LYS 1564 HB2 0.10 0.14 0.22 -0.04 1.87 2.29 2d4qB1 LYS 1564 HB3 0.09 -0.06 0.10 -0.04 1.79 1.88 2d4qB1 LYS 1564 HG2 0.18 -0.10 0.10 -0.04 1.46 1.60 2d4qB1 LYS 1564 HG3 0.17 0.61 0.30 -0.04 1.46 2.49 2d4qB1 LYS 1564 HD2 0.08 -0.02 0.07 -0.04 1.69 1.78 2d4qB1 LYS 1564 HD3 0.08 -0.06 0.05 -0.04 1.68 1.71 2d4qB1 LYS 1564 HE2 0.09 -0.03 0.03 -0.04 2.99 3.04 2d4qB1 LYS 1564 HE3 0.08 -0.02 0.02 -0.04 2.99 3.03 2d4qB1 ALA 1565 H 0.06 0.26 -0.42 -0.55 8.40 7.76 2d4qB1 ALA 1565 HA 0.02 0.02 0.33 -0.75 4.34 3.96 2d4qB1 ALA 1565 HB3 0.02 0.06 0.07 -0.04 1.41 1.53 2d4qB1 LEU 1566 H -0.09 0.39 -0.15 -0.55 8.37 7.97 2d4qB1 LEU 1566 HA -0.09 0.01 0.41 -0.75 4.35 3.93 2d4qB1 LEU 1566 HB2 -0.45 0.17 0.12 -0.04 1.64 1.44 2d4qB1 LEU 1566 HB3 -0.48 -0.05 0.07 -0.04 1.64 1.13 2d4qB1 LEU 1566 HG -0.06 0.17 0.08 -0.04 1.64 1.79 2d4qB1 LEU 1566 HD13 -0.01 -0.01 -0.16 -0.04 0.93 0.71 2d4qB1 LEU 1566 HD23 0.02 -0.03 0.00 -0.04 0.89 0.85 2d4qB1 LYS 1567 H -0.06 0.42 -0.35 -0.55 8.42 7.87 2d4qB1 LYS 1567 HA 0.14 0.09 0.60 -0.75 4.32 4.40 2d4qB1 LYS 1567 HB2 0.16 -0.01 0.10 -0.04 1.87 2.08 2d4qB1 LYS 1567 HB3 0.07 0.16 0.15 -0.04 1.79 2.13 2d4qB1 LYS 1567 HG2 0.08 -0.00 -0.10 -0.04 1.46 1.40 2d4qB1 LYS 1567 HG3 0.18 0.01 0.10 -0.04 1.46 1.71 2d4qB1 LYS 1567 HD2 0.13 -0.00 0.03 -0.04 1.69 1.80 2d4qB1 LYS 1567 HD3 0.09 -0.01 0.01 -0.04 1.68 1.74 2d4qB1 LYS 1567 HE2 0.06 -0.01 0.00 -0.04 2.99 3.00 2d4qB1 LYS 1567 HE3 0.09 0.02 0.04 -0.04 2.99 3.09 2d4qB1 THR 1568 H 0.01 0.27 -0.07 -0.55 8.28 7.95 2d4qB1 THR 1568 HA 0.01 0.05 0.42 -0.75 4.39 4.12 2d4qB1 THR 1568 HB 0.01 0.09 0.10 -0.04 4.32 4.48 2d4qB1 THR 1568 HG23 0.00 -0.02 0.00 -0.04 1.22 1.17 2d4qB1 LEU 1569 H -0.00 0.30 -0.25 -0.55 8.37 7.87 2d4qB1 LEU 1569 HA 0.01 0.03 0.38 -0.75 4.35 4.01 2d4qB1 LEU 1569 HB2 0.00 0.04 0.08 -0.04 1.64 1.72 2d4qB1 LEU 1569 HB3 -0.00 0.11 0.11 -0.04 1.64 1.82 2d4qB1 LEU 1569 HG 0.05 -0.06 -0.18 -0.04 1.64 1.41 2d4qB1 LEU 1569 HD13 0.03 0.00 0.04 -0.04 0.93 0.96 2d4qB1 LEU 1569 HD23 0.03 0.04 0.02 -0.04 0.89 0.94 2d4qB1 SER 1570 H 0.05 0.24 -0.35 -0.55 8.46 7.85 2d4qB1 SER 1570 HA 0.17 0.07 0.22 -0.75 4.49 4.20 2d4qB1 SER 1570 HB2 0.02 0.27 0.29 -0.04 3.95 4.48 2d4qB1 SER 1570 HB3 -0.02 -0.09 0.16 -0.04 3.93 3.93 2d4qB1 ILE 1571 H 0.11 0.20 -0.01 -0.55 8.25 8.00 2d4qB1 ILE 1571 HA 0.09 0.11 0.53 -0.75 4.18 4.15 2d4qB1 ILE 1571 HB 0.31 0.01 -0.14 -0.04 1.89 2.03 2d4qB1 ILE 1571 HG12 0.10 -0.05 0.02 -0.04 1.49 1.52 2d4qB1 ILE 1571 HG13 0.06 -0.03 0.06 -0.04 1.21 1.25 2d4qB1 ILE 1571 HG23 0.19 -0.02 -0.13 -0.04 0.93 0.93 2d4qB1 ILE 1571 HD13 -0.13 -0.04 0.13 -0.04 0.88 0.80 2d4qB1 PHE 1572 H 0.37 0.13 0.02 -0.55 8.34 8.31 2d4qB1 PHE 1572 HA 0.15 0.51 0.99 -0.75 4.62 5.53 2d4qB1 PHE 1572 HB2 0.40 -0.07 -0.16 -0.04 3.15 3.28 2d4qB1 PHE 1572 HB3 0.45 -0.03 0.04 -0.04 3.06 3.49 2d4qB1 PHE 1572 HD2 0.24 -0.01 -0.10 -0.04 7.28 7.37 2d4qB1 PHE 1572 HE2 -0.07 -0.00 -0.16 -0.04 7.38 7.10 2d4qB1 PHE 1572 HZ -0.35 0.03 -0.14 -0.04 7.32 6.82 2d4qB1 TYR 1573 H -0.64 0.48 0.29 -0.55 8.29 7.87 2d4qB1 TYR 1573 HA -0.01 0.13 0.86 -0.75 4.56 4.79 2d4qB1 TYR 1573 HB2 -0.02 0.08 0.06 -0.04 3.06 3.14 2d4qB1 TYR 1573 HB3 0.05 0.02 -0.20 -0.04 2.98 2.81 2d4qB1 TYR 1573 HD2 -0.02 0.03 -0.43 -0.04 7.15 6.69 2d4qB1 TYR 1573 HE2 -0.25 0.08 -0.07 -0.04 6.85 6.57 2d4qB1 GLN 1574 H 0.03 0.14 0.22 -0.55 8.47 8.32 2d4qB1 GLN 1574 HA -0.75 0.22 0.82 -0.75 4.36 3.90 2d4qB1 GLN 1574 HB2 -0.43 0.01 0.11 -0.04 2.15 1.80 2d4qB1 GLN 1574 HB3 -0.19 -0.06 0.14 -0.04 2.02 1.87 2d4qB1 GLN 1574 HG2 -1.76 0.12 0.01 -0.04 2.40 0.73 2d4qB1 GLN 1574 HG3 -0.88 -0.02 -0.00 -0.04 2.39 1.44 2d4qB1 GLN 1574 HE21 -0.18 -0.02 0.01 -0.04 6.97 6.74 2d4qB1 GLN 1574 HE22 -0.52 0.03 0.09 -0.04 7.69 7.25 2d4qB1 ALA 1575 H -0.25 0.68 0.21 -0.55 8.40 8.49 2d4qB1 ALA 1575 HA -0.03 -0.05 0.44 -0.75 4.34 3.95 2d4qB1 ALA 1575 HB3 0.13 0.03 -0.03 -0.04 1.41 1.50 2d4qB1 GLY 1576 H -0.03 0.07 0.12 -0.55 8.43 8.04 2d4qB1 GLY 1576 HA2 -0.00 -0.01 0.40 -0.51 4.01 3.88 2d4qB1 GLY 1576 HA3 0.02 0.32 0.56 -0.51 4.01 4.39 2d4qB1 THR 1577 H 0.00 0.24 0.20 -0.55 8.28 8.17 2d4qB1 THR 1577 HA -0.00 0.23 0.75 -0.75 4.39 4.62 2d4qB1 THR 1577 HB 0.02 -0.06 -0.01 -0.04 4.32 4.23 2d4qB1 THR 1577 HG23 0.03 0.06 -0.33 -0.04 1.22 0.94 2d4qB1 SER 1578 H 0.03 0.74 0.17 -0.55 8.46 8.86 2d4qB1 SER 1578 HA 0.02 0.11 0.61 -0.75 4.49 4.48 2d4qB1 SER 1578 HB2 0.10 0.13 0.20 -0.04 3.95 4.34 2d4qB1 SER 1578 HB3 0.08 0.09 0.07 -0.04 3.93 4.13 2d4qB1 LYS 1579 H 0.04 0.73 0.31 -0.55 8.42 8.94 2d4qB1 LYS 1579 HA 0.02 0.04 0.43 -0.75 4.32 4.06 2d4qB1 LYS 1579 HB2 0.04 0.09 0.08 -0.04 1.87 2.04 2d4qB1 LYS 1579 HB3 0.02 0.00 -0.01 -0.04 1.79 1.77 2d4qB1 LYS 1579 HG2 0.01 -0.06 -0.05 -0.04 1.46 1.32 2d4qB1 LYS 1579 HG3 0.01 -0.08 -0.38 -0.04 1.46 0.97 2d4qB1 LYS 1579 HD2 -0.04 0.06 -0.50 -0.04 1.69 1.16 2d4qB1 LYS 1579 HD3 -0.02 0.02 -0.11 -0.04 1.68 1.54 2d4qB1 LYS 1579 HE2 -0.03 -0.00 -0.09 -0.04 2.99 2.83 2d4qB1 LYS 1579 HE3 -0.01 -0.05 -0.06 -0.04 2.99 2.83 2d4qB1 ALA 1580 H 0.07 0.07 -0.28 -0.55 8.40 7.71 2d4qB1 ALA 1580 HA 0.04 0.16 0.63 -0.75 4.34 4.41 2d4qB1 ALA 1580 HB3 0.06 0.01 0.05 -0.04 1.41 1.49 2d4qB1 GLY 1581 H 0.04 0.45 -0.62 -0.55 8.43 7.76 2d4qB1 GLY 1581 HA2 0.04 0.03 0.20 -0.51 4.01 3.78 2d4qB1 GLY 1581 HA3 0.04 0.09 0.42 -0.51 4.01 4.05 2d4qB1 ASN 1582 H 0.06 -0.07 -0.21 -0.55 8.53 7.77 2d4qB1 ASN 1582 HA 0.10 0.36 0.97 -0.75 4.76 5.44 2d4qB1 ASN 1582 HB2 0.09 -0.16 -0.13 -0.04 2.88 2.64 2d4qB1 ASN 1582 HB3 0.14 0.22 -0.23 -0.04 2.79 2.88 2d4qB1 ASN 1582 HD21 0.05 0.05 -0.12 -0.04 7.03 6.97 2d4qB1 ASN 1582 HD22 0.06 -0.09 -0.16 -0.04 7.74 7.50 2d4qB1 PRO 1583 HA -0.05 0.17 0.67 -0.51 4.44 4.72 2d4qB1 PRO 1583 HB2 -0.37 0.03 0.01 -0.04 2.28 1.91 2d4qB1 PRO 1583 HB3 0.03 -0.01 0.13 -0.04 2.02 2.13 2d4qB1 PRO 1583 HG2 0.27 0.04 0.18 -0.04 2.03 2.47 2d4qB1 PRO 1583 HG3 0.40 0.03 0.11 -0.04 2.03 2.53 2d4qB1 PRO 1583 HD2 0.17 0.33 0.36 -0.04 3.68 4.50 2d4qB1 PRO 1583 HD3 0.14 0.11 0.21 -0.04 3.65 4.06 2d4qB1 ILE 1584 H -0.19 0.53 0.16 -0.55 8.25 8.20 2d4qB1 ILE 1584 HA -0.01 0.22 0.92 -0.75 4.18 4.55 2d4qB1 ILE 1584 HB -0.08 0.24 -0.04 -0.04 1.89 1.97 2d4qB1 ILE 1584 HG12 -0.00 -0.05 -0.18 -0.04 1.49 1.22 2d4qB1 ILE 1584 HG13 -0.01 0.06 -0.30 -0.04 1.21 0.92 2d4qB1 ILE 1584 HG23 -0.34 -0.05 -0.21 -0.04 0.93 0.29 2d4qB1 ILE 1584 HD13 -0.02 -0.05 -0.38 -0.04 0.88 0.40 2d4qB1 PHE 1585 H 0.02 0.47 0.36 -0.55 8.34 8.65 2d4qB1 PHE 1585 HA -0.31 0.22 1.00 -0.75 4.62 4.78 2d4qB1 PHE 1585 HB2 -0.10 -0.01 0.06 -0.04 3.15 3.05 2d4qB1 PHE 1585 HB3 -0.83 -0.02 -0.07 -0.04 3.06 2.09 2d4qB1 PHE 1585 HD2 -0.26 0.05 -0.24 -0.04 7.28 6.78 2d4qB1 PHE 1585 HE2 -0.29 0.07 -0.16 -0.04 7.38 6.96 2d4qB1 PHE 1585 HZ -1.39 0.01 -0.06 -0.04 7.32 5.83 2d4qB1 TYR 1586 H -0.45 0.75 0.35 -0.55 8.29 8.39 2d4qB1 TYR 1586 HA -0.16 0.21 1.14 -0.75 4.56 5.00 2d4qB1 TYR 1586 HB2 -1.55 0.04 0.13 -0.04 3.06 1.64 2d4qB1 TYR 1586 HB3 -0.41 -0.04 -0.04 -0.04 2.98 2.44 2d4qB1 TYR 1586 HD2 -0.23 0.01 -0.10 -0.04 7.15 6.79 2d4qB1 TYR 1586 HE2 -0.10 0.11 -0.13 -0.04 6.85 6.69 2d4qB1 TYR 1587 H 0.11 0.64 0.42 -0.55 8.29 8.91 2d4qB1 TYR 1587 HA 0.26 0.33 1.02 -0.75 4.56 5.42 2d4qB1 TYR 1587 HB2 0.26 0.03 -0.01 -0.04 3.06 3.30 2d4qB1 TYR 1587 HB3 0.05 -0.09 0.19 -0.04 2.98 3.08 2d4qB1 TYR 1587 HD2 0.12 -0.02 -0.08 -0.04 7.15 7.13 2d4qB1 TYR 1587 HE2 -0.02 -0.03 -0.12 -0.04 6.85 6.64 2d4qB1 VAL 1588 H -0.24 0.90 0.26 -0.55 8.24 8.61 2d4qB1 VAL 1588 HA -0.09 0.07 0.91 -0.75 4.13 4.27 2d4qB1 VAL 1588 HB -0.01 0.05 0.33 -0.04 2.12 2.44 2d4qB1 VAL 1588 HG13 0.02 -0.06 0.01 -0.04 0.97 0.91 2d4qB1 VAL 1588 HG23 0.11 0.03 -0.02 -0.04 0.95 1.03 2d4qB1 ALA 1589 H -0.19 0.48 0.17 -0.55 8.40 8.31 2d4qB1 ALA 1589 HA -0.39 0.04 0.26 -0.75 4.34 3.50 2d4qB1 ALA 1589 HB3 0.01 0.01 0.04 -0.04 1.41 1.43 2d4qB1 ARG 1590 H -0.01 0.17 -0.16 -0.55 8.46 7.90 2d4qB1 ARG 1590 HA 0.01 0.04 0.38 -0.75 4.34 4.01 2d4qB1 ARG 1590 HB2 0.10 -0.01 0.04 -0.04 1.90 1.99 2d4qB1 ARG 1590 HB3 0.06 0.15 -0.07 -0.04 1.80 1.90 2d4qB1 ARG 1590 HG2 0.06 -0.07 -0.09 -0.04 1.67 1.53 2d4qB1 ARG 1590 HG3 0.08 0.01 -0.26 -0.04 1.67 1.46 2d4qB1 ARG 1590 HD2 0.23 -0.03 -0.10 -0.04 3.22 3.27 2d4qB1 ARG 1590 HD3 0.16 0.29 -0.11 -0.04 3.22 3.51 2d4qB1 ARG 1591 H 0.00 0.44 -0.39 -0.55 8.46 7.96 2d4qB1 ARG 1591 HA 0.05 0.12 0.62 -0.75 4.34 4.38 2d4qB1 ARG 1591 HB2 0.03 0.18 0.08 -0.04 1.90 2.15 2d4qB1 ARG 1591 HB3 0.06 -0.08 0.04 -0.04 1.80 1.79 2d4qB1 ARG 1591 HG2 0.04 -0.02 -0.03 -0.04 1.67 1.61 2d4qB1 ARG 1591 HG3 0.04 -0.13 -0.15 -0.04 1.67 1.39 2d4qB1 ARG 1591 HD2 0.05 0.05 -0.02 -0.04 3.22 3.26 2d4qB1 ARG 1591 HD3 0.05 0.22 -0.15 -0.04 3.22 3.30 2d4qB1 PHE 1592 H 0.20 0.43 -0.26 -0.55 8.34 8.15 2d4qB1 PHE 1592 HA 0.12 0.04 0.75 -0.75 4.62 4.78 2d4qB1 PHE 1592 HB2 0.34 -0.04 -0.01 -0.04 3.15 3.40 2d4qB1 PHE 1592 HB3 0.24 0.18 0.16 -0.04 3.06 3.60 2d4qB1 PHE 1592 HD2 0.29 0.06 -0.17 -0.04 7.28 7.42 2d4qB1 PHE 1592 HE2 0.20 0.09 -0.19 -0.04 7.38 7.45 2d4qB1 PHE 1592 HZ -0.12 -0.04 -0.05 -0.04 7.32 7.08 2d4qB1 LYS 1593 H -0.43 0.12 0.09 -0.55 8.42 7.64 2d4qB1 LYS 1593 HA -0.21 0.44 1.02 -0.75 4.32 4.81 2d4qB1 LYS 1593 HB2 -0.18 -0.09 0.21 -0.04 1.87 1.77 2d4qB1 LYS 1593 HB3 -0.14 -0.09 0.11 -0.04 1.79 1.63 2d4qB1 LYS 1593 HG2 -0.07 0.09 -0.26 -0.04 1.46 1.18 2d4qB1 LYS 1593 HG3 -0.06 -0.03 -0.01 -0.04 1.46 1.32 2d4qB1 LYS 1593 HD2 -0.07 -0.10 0.05 -0.04 1.69 1.53 2d4qB1 LYS 1593 HD3 -0.08 0.23 -0.03 -0.04 1.68 1.77 2d4qB1 LYS 1593 HE2 -0.00 0.18 -0.06 -0.04 2.99 3.06 2d4qB1 LYS 1593 HE3 -0.01 -0.05 -0.03 -0.04 2.99 2.86 2d4qB1 THR 1594 H -0.19 0.53 0.11 -0.55 8.28 8.18 2d4qB1 THR 1594 HA -0.11 0.05 0.29 -0.75 4.39 3.87 2d4qB1 THR 1594 HB 0.01 -0.11 0.10 -0.04 4.32 4.28 2d4qB1 THR 1594 HG23 0.18 -0.02 -0.07 -0.04 1.22 1.28 2d4qB1 GLY 1595 H -0.09 0.06 -0.15 -0.55 8.43 7.70 2d4qB1 GLY 1595 HA2 -0.04 0.15 0.72 -0.51 4.01 4.33 2d4qB1 GLY 1595 HA3 -0.03 -0.03 0.31 -0.51 4.01 3.74 2d4qB1 GLN 1596 H -0.16 0.32 -0.08 -0.55 8.47 8.01 2d4qB1 GLN 1596 HA -0.05 0.13 0.72 -0.75 4.36 4.40 2d4qB1 GLN 1596 HB2 -0.11 -0.01 0.14 -0.04 2.15 2.13 2d4qB1 GLN 1596 HB3 -0.05 -0.01 0.06 -0.04 2.02 1.98 2d4qB1 GLN 1596 HG2 -0.10 -0.05 0.05 -0.04 2.40 2.26 2d4qB1 GLN 1596 HG3 -0.06 0.04 0.02 -0.04 2.39 2.35 2d4qB1 GLN 1596 HE21 -0.03 0.05 -0.13 -0.04 6.97 6.82 2d4qB1 GLN 1596 HE22 -0.06 -0.13 -0.08 -0.04 7.69 7.38 2d4qB1 ILE 1597 H -0.22 0.34 0.11 -0.55 8.25 7.92 2d4qB1 ILE 1597 HA -0.02 0.05 0.60 -0.75 4.18 4.05 2d4qB1 ILE 1597 HB -0.23 0.01 0.02 -0.04 1.89 1.66 2d4qB1 ILE 1597 HG12 -0.01 0.03 0.01 -0.04 1.49 1.48 2d4qB1 ILE 1597 HG13 -0.11 -0.07 0.06 -0.04 1.21 1.04 2d4qB1 ILE 1597 HG23 0.16 0.00 -0.17 -0.04 0.93 0.89 2d4qB1 ILE 1597 HD13 -0.02 -0.07 0.12 -0.04 0.88 0.87 2d4qB1 ASN 1598 H 0.04 0.11 0.14 -0.55 8.53 8.27 2d4qB1 ASN 1598 HA -0.01 0.15 0.54 -0.75 4.76 4.69 2d4qB1 ASN 1598 HB2 0.02 0.13 0.11 -0.04 2.88 3.10 2d4qB1 ASN 1598 HB3 0.06 -0.05 0.17 -0.04 2.79 2.93 2d4qB1 ASN 1598 HD21 -0.00 0.00 0.02 -0.04 7.03 7.00 2d4qB1 ASN 1598 HD22 -0.00 0.12 0.05 -0.04 7.74 7.87 2d4qB1 GLY 1599 H -0.11 0.24 0.19 -0.55 8.43 8.21 2d4qB1 GLY 1599 HA2 -0.22 0.11 0.29 -0.51 4.01 3.68 2d4qB1 GLY 1599 HA3 -0.46 0.07 0.34 -0.51 4.01 3.44 2d4qB1 ASP 1600 H 0.00 0.12 -0.09 -0.55 8.40 7.88 2d4qB1 ASP 1600 HA 0.01 0.09 0.37 -0.75 4.63 4.35 2d4qB1 ASP 1600 HB2 0.01 -0.03 0.04 -0.04 2.71 2.69 2d4qB1 ASP 1600 HB3 -0.02 0.07 -0.01 -0.04 2.70 2.69 2d4qB1 LEU 1601 H 0.10 0.12 -0.33 -0.55 8.37 7.72 2d4qB1 LEU 1601 HA 0.34 0.04 0.35 -0.75 4.35 4.33 2d4qB1 LEU 1601 HB2 0.15 0.18 0.12 -0.04 1.64 2.06 2d4qB1 LEU 1601 HB3 0.26 0.02 -0.05 -0.04 1.64 1.83 2d4qB1 LEU 1601 HG 0.11 -0.05 0.02 -0.04 1.64 1.69 2d4qB1 LEU 1601 HD13 0.14 -0.02 -0.07 -0.04 0.93 0.94 2d4qB1 LEU 1601 HD23 0.26 0.01 -0.03 -0.04 0.89 1.09 2d4qB1 LEU 1602 H 0.20 0.41 -0.15 -0.55 8.37 8.28 2d4qB1 LEU 1602 HA 0.21 0.03 0.39 -0.75 4.35 4.23 2d4qB1 LEU 1602 HB2 0.34 -0.01 0.02 -0.04 1.64 1.94 2d4qB1 LEU 1602 HB3 0.38 0.09 0.06 -0.04 1.64 2.13 2d4qB1 LEU 1602 HG 0.51 -0.01 -0.07 -0.04 1.64 2.04 2d4qB1 LEU 1602 HD13 0.54 0.00 -0.16 -0.04 0.93 1.28 2d4qB1 LEU 1602 HD23 0.32 -0.01 -0.01 -0.04 0.89 1.14 2d4qB1 ILE 1603 H 0.08 0.55 -0.08 -0.55 8.25 8.26 2d4qB1 ILE 1603 HA -0.51 0.04 0.36 -0.75 4.18 3.32 2d4qB1 ILE 1603 HB -0.18 0.06 0.13 -0.04 1.89 1.86 2d4qB1 ILE 1603 HG12 -1.52 0.00 -0.02 -0.04 1.49 -0.09 2d4qB1 ILE 1603 HG13 -0.08 0.21 0.00 -0.04 1.21 1.30 2d4qB1 ILE 1603 HG23 -0.69 0.00 -0.13 -0.04 0.93 0.08 2d4qB1 ILE 1603 HD13 -0.37 -0.03 -0.11 -0.04 0.88 0.33 2d4qB1 TYR 1604 H 0.21 0.66 -0.13 -0.55 8.29 8.48 2d4qB1 TYR 1604 HA -0.01 0.02 0.43 -0.75 4.56 4.24 2d4qB1 TYR 1604 HB2 0.03 0.00 0.09 -0.04 3.06 3.14 2d4qB1 TYR 1604 HB3 0.28 0.07 0.15 -0.04 2.98 3.44 2d4qB1 TYR 1604 HD2 -0.14 -0.01 -0.01 -0.04 7.15 6.95 2d4qB1 TYR 1604 HE2 -0.31 0.01 -0.03 -0.04 6.85 6.48 2d4qB1 HIS 1605 H 0.40 0.63 -0.06 -0.55 8.41 8.84 2d4qB1 HIS 1605 HA 0.18 0.00 0.42 -0.75 4.63 4.48 2d4qB1 HIS 1605 HB2 -0.59 -0.05 0.10 -0.04 3.26 2.69 2d4qB1 HIS 1605 HB3 0.02 0.06 0.17 -0.04 3.20 3.40 2d4qB1 HIS 1605 HD2 -0.45 -0.00 -0.03 -0.04 6.97 6.44 2d4qB1 HIS 1605 HE1 0.32 0.39 0.12 -0.04 7.75 8.54 2d4qB1 VAL 1606 H 0.21 0.63 -0.17 -0.55 8.24 8.35 2d4qB1 VAL 1606 HA 0.01 0.04 0.45 -0.75 4.13 3.88 2d4qB1 VAL 1606 HB 0.20 0.11 0.15 -0.04 2.12 2.53 2d4qB1 VAL 1606 HG13 -0.39 -0.01 -0.17 -0.04 0.97 0.36 2d4qB1 VAL 1606 HG23 -0.02 0.01 -0.03 -0.04 0.95 0.87 2d4qB1 LEU 1607 H 0.08 0.64 -0.07 -0.55 8.37 8.48 2d4qB1 LEU 1607 HA 0.33 0.00 0.36 -0.75 4.35 4.29 2d4qB1 LEU 1607 HB2 -0.08 0.04 0.10 -0.04 1.64 1.66 2d4qB1 LEU 1607 HB3 -0.02 0.09 0.21 -0.04 1.64 1.88 2d4qB1 LEU 1607 HG 0.01 -0.01 -0.32 -0.04 1.64 1.27 2d4qB1 LEU 1607 HD13 0.20 -0.01 0.00 -0.04 0.93 1.08 2d4qB1 LEU 1607 HD23 0.05 -0.01 -0.04 -0.04 0.89 0.85 2d4qB1 LEU 1608 H -0.16 0.68 -0.03 -0.55 8.37 8.32 2d4qB1 LEU 1608 HA -0.12 0.01 0.48 -0.75 4.35 3.96 2d4qB1 LEU 1608 HB2 -0.13 0.07 0.04 -0.04 1.64 1.57 2d4qB1 LEU 1608 HB3 -0.12 -0.04 0.08 -0.04 1.64 1.52 2d4qB1 LEU 1608 HG -0.91 0.28 0.08 -0.04 1.64 1.05 2d4qB1 LEU 1608 HD13 -0.52 -0.03 -0.03 -0.04 0.93 0.31 2d4qB1 LEU 1608 HD23 -0.19 -0.03 -0.03 -0.04 0.89 0.61 2d4qB1 THR 1609 H -0.04 0.32 -0.52 -0.55 8.28 7.49 2d4qB1 THR 1609 HA 0.07 0.03 0.60 -0.75 4.39 4.34 2d4qB1 THR 1609 HB 0.34 0.09 0.16 -0.04 4.32 4.87 2d4qB1 THR 1609 HG23 0.31 -0.03 -0.10 -0.04 1.22 1.35 2d4qB1 LEU 1610 H -0.06 0.61 0.04 -0.55 8.37 8.41 2d4qB1 LEU 1610 HA -0.32 0.10 0.54 -0.75 4.35 3.92 2d4qB1 LEU 1610 HB2 -0.25 0.08 0.07 -0.04 1.64 1.50 2d4qB1 LEU 1610 HB3 -0.47 -0.07 -0.04 -0.04 1.64 1.02 2d4qB1 LEU 1610 HG -0.19 0.00 -0.07 -0.04 1.64 1.34 2d4qB1 LEU 1610 HD13 -0.38 -0.01 -0.12 -0.04 0.93 0.38 2d4qB1 LEU 1610 HD23 -1.53 0.00 -0.11 -0.04 0.89 -0.78 2d4qB1 LYS 1611 H -0.26 0.49 -0.14 -0.55 8.42 7.96 2d4qB1 LYS 1611 HA -1.46 -0.05 0.30 -0.75 4.32 2.35 2d4qB1 LYS 1611 HB2 -0.22 0.22 0.14 -0.04 1.87 1.97 2d4qB1 LYS 1611 HB3 -0.16 0.04 0.03 -0.04 1.79 1.66 2d4qB1 LYS 1611 HG2 -0.09 -0.02 -0.08 -0.04 1.46 1.22 2d4qB1 LYS 1611 HG3 -0.14 -0.04 0.03 -0.04 1.46 1.26 2d4qB1 LYS 1611 HD2 0.00 -0.02 -0.05 -0.04 1.69 1.59 2d4qB1 LYS 1611 HD3 -0.03 0.01 -0.04 -0.04 1.68 1.58 2d4qB1 LYS 1611 HE2 0.06 -0.00 -0.04 -0.04 2.99 2.97 2d4qB1 LYS 1611 HE3 0.13 -0.02 -0.02 -0.04 2.99 3.04 2d4qB1 PRO 1612 HA -0.12 0.02 0.44 -0.51 4.44 4.27 2d4qB1 PRO 1612 HB2 -0.39 0.07 -0.02 -0.04 2.28 1.90 2d4qB1 PRO 1612 HB3 -0.23 -0.04 0.09 -0.04 2.02 1.80 2d4qB1 PRO 1612 HG2 -0.01 0.06 0.05 -0.04 2.03 2.08 2d4qB1 PRO 1612 HG3 -0.07 -0.05 0.02 -0.04 2.03 1.89 2d4qB1 PRO 1612 HD2 0.07 0.33 -0.32 -0.04 3.68 3.71 2d4qB1 PRO 1612 HD3 -0.09 0.09 -0.02 -0.04 3.65 3.59 2d4qB1 TYR 1613 H 0.05 0.48 -0.44 -0.55 8.29 7.83 2d4qB1 TYR 1613 HA 0.03 0.22 1.09 -0.75 4.56 5.14 2d4qB1 TYR 1613 HB2 -0.07 0.07 0.00 -0.04 3.06 3.02 2d4qB1 TYR 1613 HB3 0.10 0.02 -0.01 -0.04 2.98 3.05 2d4qB1 TYR 1613 HD2 0.11 0.08 -0.00 -0.04 7.15 7.30 2d4qB1 TYR 1613 HE2 0.05 0.00 0.01 -0.04 6.85 6.87 2d4qB1 TYR 1614 H -0.12 0.43 0.07 -0.55 8.29 8.12 2d4qB1 TYR 1614 HA -0.16 0.30 0.33 -0.75 4.56 4.27 2d4qB1 TYR 1614 HB2 -0.06 -0.02 0.14 -0.04 3.06 3.09 2d4qB1 TYR 1614 HB3 -0.53 0.00 0.02 -0.04 2.98 2.43 2d4qB1 TYR 1614 HD2 0.00 0.02 -0.18 -0.04 7.15 6.95 2d4qB1 TYR 1614 HE2 0.20 -0.02 -0.03 -0.04 6.85 6.95 2d4qB1 ALA 1615 H 0.30 0.17 -0.58 -0.55 8.40 7.74 2d4qB1 ALA 1615 HA 0.07 0.05 0.57 -0.75 4.34 4.28 2d4qB1 ALA 1615 HB3 -0.02 -0.02 0.00 -0.04 1.41 1.33 2d4qB1 LYS 1616 H 0.23 0.49 -0.10 -0.55 8.42 8.48 2d4qB1 LYS 1616 HA 0.11 0.10 0.77 -0.75 4.32 4.54 2d4qB1 LYS 1616 HB2 0.15 0.08 0.06 -0.04 1.87 2.12 2d4qB1 LYS 1616 HB3 0.13 0.05 0.12 -0.04 1.79 2.05 2d4qB1 LYS 1616 HG2 0.05 0.00 0.04 -0.04 1.46 1.52 2d4qB1 LYS 1616 HG3 0.05 -0.09 -0.31 -0.04 1.46 1.08 2d4qB1 LYS 1616 HD2 0.05 0.01 0.01 -0.04 1.69 1.72 2d4qB1 LYS 1616 HD3 0.06 0.01 0.04 -0.04 1.68 1.75 2d4qB1 LYS 1616 HE2 0.02 -0.05 0.01 -0.04 2.99 2.93 2d4qB1 LYS 1616 HE3 0.02 -0.02 0.01 -0.04 2.99 2.96 2d4qB1 PRO 1617 HA 0.15 0.30 0.56 -0.51 4.44 4.95 2d4qB1 PRO 1617 HB2 0.10 -0.04 0.06 -0.04 2.28 2.36 2d4qB1 PRO 1617 HB3 0.06 0.03 0.12 -0.04 2.02 2.19 2d4qB1 PRO 1617 HG2 0.07 -0.01 0.09 -0.04 2.03 2.13 2d4qB1 PRO 1617 HG3 0.07 0.04 0.08 -0.04 2.03 2.19 2d4qB1 PRO 1617 HD2 0.11 0.08 0.21 -0.04 3.68 4.03 2d4qB1 PRO 1617 HD3 0.09 0.08 0.24 -0.04 3.65 4.02 2d4qB1 TYR 1618 H 0.04 0.53 0.39 -0.55 8.29 8.69 2d4qB1 TYR 1618 HA 0.11 0.09 0.62 -0.75 4.56 4.63 2d4qB1 TYR 1618 HB2 0.29 0.05 0.08 -0.04 3.06 3.43 2d4qB1 TYR 1618 HB3 0.22 0.12 -0.18 -0.04 2.98 3.09 2d4qB1 TYR 1618 HD2 0.06 0.19 -0.17 -0.04 7.15 7.20 2d4qB1 TYR 1618 HE2 -0.10 0.02 -0.09 -0.04 6.85 6.64 2d4qB1 GLU 1619 H 0.22 0.70 0.28 -0.55 8.60 9.26 2d4qB1 GLU 1619 HA -0.12 0.17 1.04 -0.75 4.29 4.63 2d4qB1 GLU 1619 HB2 0.10 -0.02 -0.03 -0.04 2.09 2.10 2d4qB1 GLU 1619 HB3 0.09 0.02 0.05 -0.04 1.99 2.10 2d4qB1 GLU 1619 HG2 -0.05 -0.01 -0.06 -0.04 2.34 2.18 2d4qB1 GLU 1619 HG3 0.04 -0.06 -0.52 -0.04 2.34 1.76 2d4qB1 ILE 1620 H -0.11 0.62 0.40 -0.55 8.25 8.60 2d4qB1 ILE 1620 HA 0.03 0.25 1.12 -0.75 4.18 4.83 2d4qB1 ILE 1620 HB -0.09 -0.02 0.12 -0.04 1.89 1.86 2d4qB1 ILE 1620 HG12 0.19 0.01 -0.12 -0.04 1.49 1.52 2d4qB1 ILE 1620 HG13 0.05 -0.01 -0.54 -0.04 1.21 0.67 2d4qB1 ILE 1620 HG23 0.04 -0.03 -0.25 -0.04 0.93 0.65 2d4qB1 ILE 1620 HD13 -0.04 0.00 -0.13 -0.04 0.88 0.67 2d4qB1 VAL 1621 H -0.22 0.89 0.45 -0.55 8.24 8.81 2d4qB1 VAL 1621 HA 0.03 0.10 1.04 -0.75 4.13 4.55 2d4qB1 VAL 1621 HB -0.86 0.01 0.19 -0.04 2.12 1.42 2d4qB1 VAL 1621 HG13 -0.02 -0.04 -0.19 -0.04 0.97 0.69 2d4qB1 VAL 1621 HG23 -0.37 -0.00 -0.10 -0.04 0.95 0.43 2d4qB1 VAL 1622 H 0.02 0.96 0.36 -0.55 8.24 9.03 2d4qB1 VAL 1622 HA 0.12 0.19 1.08 -0.75 4.13 4.77 2d4qB1 VAL 1622 HB -0.01 -0.05 0.19 -0.04 2.12 2.21 2d4qB1 VAL 1622 HG13 0.12 -0.02 -0.14 -0.04 0.97 0.90 2d4qB1 VAL 1622 HG23 -0.01 0.02 -0.13 -0.04 0.95 0.79 2d4qB1 ASP 1623 H 0.08 0.85 0.37 -0.55 8.40 9.15 2d4qB1 ASP 1623 HA 0.21 0.06 0.83 -0.75 4.63 4.98 2d4qB1 ASP 1623 HB2 0.10 0.03 0.07 -0.04 2.71 2.87 2d4qB1 ASP 1623 HB3 0.06 0.05 0.31 -0.04 2.70 3.08 2d4qB1 LEU 1624 H 0.16 0.69 0.26 -0.55 8.37 8.94 2d4qB1 LEU 1624 HA 0.07 0.05 0.63 -0.75 4.35 4.34 2d4qB1 LEU 1624 HB2 0.10 0.19 -0.26 -0.04 1.64 1.62 2d4qB1 LEU 1624 HB3 0.09 -0.12 0.09 -0.04 1.64 1.67 2d4qB1 LEU 1624 HG 0.07 0.06 -0.15 -0.04 1.64 1.58 2d4qB1 LEU 1624 HD13 0.08 -0.04 -0.09 -0.04 0.93 0.85 2d4qB1 LEU 1624 HD23 0.06 -0.00 -0.10 -0.04 0.89 0.80 2d4qB1 THR 1625 H 0.17 0.02 -0.28 -0.55 8.28 7.64 2d4qB1 THR 1625 HA 0.09 0.12 0.39 -0.75 4.39 4.24 2d4qB1 THR 1625 HB 0.14 0.02 0.06 -0.04 4.32 4.50 2d4qB1 THR 1625 HG23 0.25 -0.01 -0.03 -0.04 1.22 1.40 2d4qB1 HIS 1626 H 0.06 0.13 0.25 -0.55 8.41 8.31 2d4qB1 HIS 1626 HA -0.16 -0.01 0.38 -0.75 4.63 4.09 2d4qB1 HIS 1626 HB2 -0.06 -0.07 -0.19 -0.04 3.26 2.90 2d4qB1 HIS 1626 HB3 -0.04 0.15 -0.08 -0.04 3.20 3.19 2d4qB1 HIS 1626 HD2 -0.55 0.15 0.02 -0.04 6.97 6.54 2d4qB1 HIS 1626 HE1 -0.35 0.01 0.03 -0.04 7.75 7.39 2d4qB1 THR 1627 H -0.01 0.38 -0.22 -0.55 8.28 7.89 2d4qB1 THR 1627 HA -0.14 0.08 0.49 -0.75 4.39 4.07 2d4qB1 THR 1627 HB 0.11 -0.09 0.13 -0.04 4.32 4.43 2d4qB1 THR 1627 HG23 0.04 0.00 -0.19 -0.04 1.22 1.03 2d4qB1 GLY 1628 H -0.43 0.20 0.17 -0.55 8.43 7.82 2d4qB1 GLY 1628 HA2 -0.99 0.15 0.84 -0.51 4.01 3.49 2d4qB1 GLY 1628 HA3 -0.66 0.09 0.31 -0.51 4.01 3.23 2d4qB1 PRO 1629 HA -0.62 0.07 0.40 -0.51 4.44 3.77 2d4qB1 PRO 1629 HB2 -0.08 0.06 0.05 -0.04 2.28 2.27 2d4qB1 PRO 1629 HB3 -0.01 0.04 0.14 -0.04 2.02 2.15 2d4qB1 PRO 1629 HG2 -0.25 0.04 0.10 -0.04 2.03 1.88 2d4qB1 PRO 1629 HG3 -0.16 0.11 0.11 -0.04 2.03 2.05 2d4qB1 PRO 1629 HD2 -0.56 0.14 0.22 -0.04 3.68 3.43 2d4qB1 PRO 1629 HD3 -1.01 0.12 0.21 -0.04 3.65 2.94 2d4qB1 SER 1630 H -0.36 0.12 -0.30 -0.55 8.46 7.38 2d4qB1 SER 1630 HA -0.09 0.08 0.51 -0.75 4.49 4.24 2d4qB1 SER 1630 HB2 -0.09 -0.01 0.17 -0.04 3.95 3.98 2d4qB1 SER 1630 HB3 -0.12 -0.01 0.09 -0.04 3.93 3.86 2d4qB1 ASN 1631 H -0.33 0.49 -0.38 -0.55 8.53 7.77 2d4qB1 ASN 1631 HA 0.12 0.36 0.96 -0.75 4.76 5.45 2d4qB1 ASN 1631 HB2 -0.14 -0.09 -0.01 -0.04 2.88 2.60 2d4qB1 ASN 1631 HB3 0.09 0.25 0.19 -0.04 2.79 3.28 2d4qB1 ASN 1631 HD21 -0.06 -0.03 -0.05 -0.04 7.03 6.85 2d4qB1 ASN 1631 HD22 -0.01 0.46 -0.06 -0.04 7.74 8.09 2d4qB1 ARG 1632 H 0.00 0.25 -0.15 -0.55 8.46 8.02 2d4qB1 ARG 1632 HA 0.11 0.08 0.45 -0.75 4.34 4.22 2d4qB1 ARG 1632 HB2 0.54 0.02 -0.04 -0.04 1.90 2.38 2d4qB1 ARG 1632 HB3 0.36 -0.04 0.06 -0.04 1.80 2.14 2d4qB1 ARG 1632 HG2 0.22 0.12 0.08 -0.04 1.67 2.05 2d4qB1 ARG 1632 HG3 0.39 -0.12 -0.37 -0.04 1.67 1.53 2d4qB1 ARG 1632 HD2 0.52 -0.03 -0.03 -0.04 3.22 3.64 2d4qB1 ARG 1632 HD3 0.28 0.01 0.11 -0.04 3.22 3.58 2d4qB1 PHE 1633 H 0.21 0.17 0.11 -0.55 8.34 8.27 2d4qB1 PHE 1633 HA 0.46 0.12 0.66 -0.75 4.62 5.10 2d4qB1 PHE 1633 HB2 0.19 -0.01 0.12 -0.04 3.15 3.40 2d4qB1 PHE 1633 HB3 0.29 -0.04 -0.09 -0.04 3.06 3.19 2d4qB1 PHE 1633 HD2 -0.24 0.04 -0.18 -0.04 7.28 6.86 2d4qB1 PHE 1633 HE2 -1.26 0.03 -0.09 -0.04 7.38 6.02 2d4qB1 PHE 1633 HZ -0.71 0.01 -0.09 -0.04 7.32 6.48 2d4qB1 LYS 1634 H 0.48 0.17 0.07 -0.55 8.42 8.59 2d4qB1 LYS 1634 HA 0.40 0.13 0.41 -0.75 4.32 4.50 2d4qB1 LYS 1634 HB2 0.27 -0.08 0.09 -0.04 1.87 2.11 2d4qB1 LYS 1634 HB3 0.24 -0.03 0.08 -0.04 1.79 2.03 2d4qB1 LYS 1634 HG2 0.26 0.04 0.00 -0.04 1.46 1.72 2d4qB1 LYS 1634 HG3 0.26 0.09 0.03 -0.04 1.46 1.81 2d4qB1 LYS 1634 HD2 0.13 -0.01 0.02 -0.04 1.69 1.79 2d4qB1 LYS 1634 HD3 0.15 -0.02 0.02 -0.04 1.68 1.79 2d4qB1 LYS 1634 HE2 0.14 0.01 -0.02 -0.04 2.99 3.07 2d4qB1 LYS 1634 HE3 0.11 0.07 -0.05 -0.04 2.99 3.08 2d4qB1 THR 1635 H 0.31 0.19 0.16 -0.55 8.28 8.39 2d4qB1 THR 1635 HA 0.07 0.13 0.35 -0.75 4.39 4.19 2d4qB1 THR 1635 HB 0.16 -0.06 0.12 -0.04 4.32 4.51 2d4qB1 THR 1635 HG23 0.09 0.03 -0.05 -0.04 1.22 1.25 2d4qB1 ASP 1636 H 0.17 0.08 -0.17 -0.55 8.40 7.92 2d4qB1 ASP 1636 HA 0.10 0.12 0.40 -0.75 4.63 4.49 2d4qB1 ASP 1636 HB2 0.13 -0.05 0.05 -0.04 2.71 2.81 2d4qB1 ASP 1636 HB3 0.10 0.05 -0.03 -0.04 2.70 2.79 2d4qB1 PHE 1637 H 0.33 0.11 -0.22 -0.55 8.34 8.01 2d4qB1 PHE 1637 HA 0.03 0.05 0.47 -0.75 4.62 4.42 2d4qB1 PHE 1637 HB2 0.10 -0.06 0.11 -0.04 3.15 3.26 2d4qB1 PHE 1637 HB3 0.16 0.05 0.09 -0.04 3.06 3.32 2d4qB1 PHE 1637 HD2 -0.15 -0.04 0.01 -0.04 7.28 7.06 2d4qB1 PHE 1637 HE2 -0.77 0.03 -0.11 -0.04 7.38 6.48 2d4qB1 PHE 1637 HZ -0.07 0.06 -0.02 -0.04 7.32 7.24 2d4qB1 LEU 1638 H 0.27 0.69 -0.21 -0.55 8.37 8.57 2d4qB1 LEU 1638 HA 0.28 0.01 0.27 -0.75 4.35 4.16 2d4qB1 LEU 1638 HB2 0.13 0.08 -0.15 -0.04 1.64 1.65 2d4qB1 LEU 1638 HB3 0.02 0.05 -0.01 -0.04 1.64 1.66 2d4qB1 LEU 1638 HG 0.24 -0.00 -0.04 -0.04 1.64 1.80 2d4qB1 LEU 1638 HD13 -0.36 -0.01 -0.06 -0.04 0.93 0.46 2d4qB1 LEU 1638 HD23 0.29 -0.00 -0.06 -0.04 0.89 1.08 2d4qB1 SER 1639 H 0.10 0.46 -0.15 -0.55 8.46 8.31 2d4qB1 SER 1639 HA 0.12 0.09 0.44 -0.75 4.49 4.38 2d4qB1 SER 1639 HB2 0.02 0.00 0.03 -0.04 3.95 3.95 2d4qB1 SER 1639 HB3 0.00 -0.02 0.07 -0.04 3.93 3.95 2d4qB1 LYS 1640 H 0.05 0.34 -0.36 -0.55 8.42 7.89 2d4qB1 LYS 1640 HA -0.03 0.01 0.43 -0.75 4.32 3.97 2d4qB1 LYS 1640 HB2 0.00 0.14 0.19 -0.04 1.87 2.16 2d4qB1 LYS 1640 HB3 -0.23 0.13 0.16 -0.04 1.79 1.82 2d4qB1 LYS 1640 HG2 -0.25 -0.02 -0.08 -0.04 1.46 1.06 2d4qB1 LYS 1640 HG3 -0.09 -0.01 0.05 -0.04 1.46 1.37 2d4qB1 LYS 1640 HD2 0.04 0.00 -0.02 -0.04 1.69 1.67 2d4qB1 LYS 1640 HD3 0.05 -0.05 -0.04 -0.04 1.68 1.60 2d4qB1 LYS 1640 HE2 -0.11 0.00 -0.04 -0.04 2.99 2.81 2d4qB1 LYS 1640 HE3 -0.06 0.04 -0.02 -0.04 2.99 2.91 2d4qB1 TRP 1641 H 0.02 0.48 -0.21 -0.55 7.97 7.72 2d4qB1 TRP 1641 HA -0.18 -0.05 0.32 -0.75 4.62 3.97 2d4qB1 TRP 1641 HB2 -0.09 0.30 0.12 -0.04 3.23 3.53 2d4qB1 TRP 1641 HB3 -0.26 -0.00 -0.09 -0.04 3.23 2.83 2d4qB1 TRP 1641 HD1 -1.04 0.13 -0.15 -0.04 7.22 6.11 2d4qB1 TRP 1641 HE1 -2.50 -0.08 -0.09 -0.04 10.20 7.48 2d4qB1 TRP 1641 HE3 0.05 0.05 -0.01 -0.04 7.59 7.63 2d4qB1 TRP 1641 HZ2 -0.26 -0.05 -0.15 -0.04 7.44 6.94 2d4qB1 TRP 1641 HZ3 -0.08 0.03 -0.06 -0.04 7.13 6.99 2d4qB1 TRP 1641 HH2 -0.17 0.03 -0.12 -0.04 7.19 6.88 2d4qB1 PHE 1642 H 0.40 0.28 -0.50 -0.55 8.34 7.96 2d4qB1 PHE 1642 HA 0.09 0.15 0.67 -0.75 4.62 4.77 2d4qB1 PHE 1642 HB2 -0.03 0.07 0.08 -0.04 3.15 3.23 2d4qB1 PHE 1642 HB3 -0.16 -0.01 0.11 -0.04 3.06 2.96 2d4qB1 PHE 1642 HD2 -0.06 0.12 0.01 -0.04 7.28 7.30 2d4qB1 PHE 1642 HE2 -0.01 -0.02 -0.07 -0.04 7.38 7.23 2d4qB1 PHE 1642 HZ -0.02 -0.04 -0.07 -0.04 7.32 7.15 2d4qB1 VAL 1643 H 0.07 0.40 -0.27 -0.55 8.24 7.89 2d4qB1 VAL 1643 HA 0.03 0.21 0.97 -0.75 4.13 4.59 2d4qB1 VAL 1643 HB -0.01 -0.06 0.02 -0.04 2.12 2.03 2d4qB1 VAL 1643 HG13 0.02 0.03 -0.08 -0.04 0.97 0.90 2d4qB1 VAL 1643 HG23 -0.04 0.02 0.12 -0.04 0.95 1.01 2d4qB1 VAL 1644 H -0.10 0.36 0.10 -0.55 8.24 8.05 2d4qB1 VAL 1644 HA -0.14 0.02 0.27 -0.75 4.13 3.53 2d4qB1 VAL 1644 HB -0.49 -0.05 -0.07 -0.04 2.12 1.47 2d4qB1 VAL 1644 HG13 -0.27 0.00 0.02 -0.04 0.97 0.68 2d4qB1 VAL 1644 HG23 -0.82 0.02 -0.00 -0.04 0.95 0.10 2d4qB1 PHE 1645 H 0.09 0.14 -0.17 -0.55 8.34 7.85 2d4qB1 PHE 1645 HA -0.14 0.07 0.57 -0.75 4.62 4.38 2d4qB1 PHE 1645 HB2 -0.81 0.04 -0.03 -0.04 3.15 2.30 2d4qB1 PHE 1645 HB3 -0.50 0.01 0.02 -0.04 3.06 2.54 2d4qB1 PHE 1645 HD2 -0.01 0.11 0.01 -0.04 7.28 7.34 2d4qB1 PHE 1645 HE2 0.00 -0.04 -0.05 -0.04 7.38 7.25 2d4qB1 PHE 1645 HZ -0.12 -0.05 -0.05 -0.04 7.32 7.06 2d4qB1 PRO 1646 HA -0.14 0.12 0.44 -0.51 4.44 4.35 2d4qB1 PRO 1646 HB2 -1.12 -0.12 0.04 -0.04 2.28 1.04 2d4qB1 PRO 1646 HB3 -0.26 0.07 0.13 -0.04 2.02 1.91 2d4qB1 PRO 1646 HG2 -1.46 -0.04 0.03 -0.04 2.03 0.52 2d4qB1 PRO 1646 HG3 -0.59 0.08 0.05 -0.04 2.03 1.53 2d4qB1 PRO 1646 HD2 -0.09 0.08 0.21 -0.04 3.68 3.84 2d4qB1 PRO 1646 HD3 -0.10 0.17 0.17 -0.04 3.65 3.85 2d4qB1 GLY 1647 H -0.08 0.12 0.16 -0.55 8.43 8.09 2d4qB1 GLY 1647 HA2 0.19 0.18 0.40 -0.51 4.01 4.27 2d4qB1 GLY 1647 HA3 0.04 0.04 0.34 -0.51 4.01 3.93 2d4qB1 PHE 1648 H -0.21 0.08 -0.11 -0.55 8.34 7.54 2d4qB1 PHE 1648 HA 0.01 0.09 0.42 -0.75 4.62 4.38 2d4qB1 PHE 1648 HB2 -0.01 0.11 0.03 -0.04 3.15 3.24 2d4qB1 PHE 1648 HB3 -0.01 -0.04 0.07 -0.04 3.06 3.03 2d4qB1 PHE 1648 HD2 -0.08 0.12 -0.19 -0.04 7.28 7.09 2d4qB1 PHE 1648 HE2 -0.23 0.00 -0.19 -0.04 7.38 6.93 2d4qB1 PHE 1648 HZ -0.08 0.01 -0.06 -0.04 7.32 7.15 2d4qB1 ALA 1649 H -0.89 0.11 -0.55 -0.55 8.40 6.53 2d4qB1 ALA 1649 HA -0.13 0.30 0.39 -0.75 4.34 4.15 2d4qB1 ALA 1649 HB3 -0.84 0.04 -0.03 -0.04 1.41 0.54 2d4qB1 TYR 1650 H -0.16 0.27 -0.24 -0.55 8.29 7.61 2d4qB1 TYR 1650 HA -0.10 0.05 0.45 -0.75 4.56 4.20 2d4qB1 TYR 1650 HB2 -0.04 0.10 0.06 -0.04 3.06 3.14 2d4qB1 TYR 1650 HB3 -0.04 -0.02 -0.00 -0.04 2.98 2.88 2d4qB1 TYR 1650 HD2 -0.11 -0.03 -0.02 -0.04 7.15 6.95 2d4qB1 TYR 1650 HE2 -0.10 0.18 -0.15 -0.04 6.85 6.73 2d4qB1 ASP 1651 H 0.09 0.23 -0.27 -0.55 8.40 7.91 2d4qB1 ASP 1651 HA 0.05 0.07 0.41 -0.75 4.63 4.40 2d4qB1 ASP 1651 HB2 0.11 0.01 0.11 -0.04 2.71 2.91 2d4qB1 ASP 1651 HB3 0.07 -0.04 -0.00 -0.04 2.70 2.69 2d4qB1 ASN 1652 H 0.09 0.41 -0.38 -0.55 8.53 8.10 2d4qB1 ASN 1652 HA 0.05 0.05 0.46 -0.75 4.76 4.56 2d4qB1 ASN 1652 HB2 0.35 0.15 0.01 -0.04 2.88 3.34 2d4qB1 ASN 1652 HB3 0.28 0.02 -0.24 -0.04 2.79 2.82 2d4qB1 ASN 1652 HD21 0.20 -0.18 -0.19 -0.04 7.03 6.82 2d4qB1 ASN 1652 HD22 0.38 0.51 -0.07 -0.04 7.74 8.52 2d4qB1 VAL 1653 H -0.18 0.29 -0.50 -0.55 8.24 7.29 2d4qB1 VAL 1653 HA -0.78 0.17 0.56 -0.75 4.13 3.32 2d4qB1 VAL 1653 HB -0.21 0.08 0.10 -0.04 2.12 2.05 2d4qB1 VAL 1653 HG13 -0.31 -0.06 -0.17 -0.04 0.97 0.39 2d4qB1 VAL 1653 HG23 -0.50 0.02 0.00 -0.04 0.95 0.43 2d4qB1 SER 1654 H -0.19 0.48 0.41 -0.55 8.46 8.60 2d4qB1 SER 1654 HA -0.08 0.11 0.43 -0.75 4.49 4.20 2d4qB1 SER 1654 HB2 -0.04 -0.07 -0.03 -0.04 3.95 3.77 2d4qB1 SER 1654 HB3 -0.02 -0.07 0.05 -0.04 3.93 3.85 2d4qB1 ALA 1655 H -0.21 0.21 0.01 -0.55 8.40 7.86 2d4qB1 ALA 1655 HA -0.27 0.26 0.57 -0.75 4.34 4.15 2d4qB1 ALA 1655 HB3 -0.41 0.00 -0.06 -0.04 1.41 0.90 2d4qB1 VAL 1656 H -0.39 0.81 0.26 -0.55 8.24 8.37 2d4qB1 VAL 1656 HA -0.29 0.22 1.01 -0.75 4.13 4.33 2d4qB1 VAL 1656 HB -0.23 -0.06 0.06 -0.04 2.12 1.86 2d4qB1 VAL 1656 HG13 -0.16 -0.03 -0.17 -0.04 0.97 0.58 2d4qB1 VAL 1656 HG23 -0.17 0.02 -0.20 -0.04 0.95 0.55 2d4qB1 TYR 1657 H -0.15 0.76 0.40 -0.55 8.29 8.75 2d4qB1 TYR 1657 HA -0.18 0.35 1.01 -0.75 4.56 4.99 2d4qB1 TYR 1657 HB2 -0.11 -0.10 0.21 -0.04 3.06 3.02 2d4qB1 TYR 1657 HB3 -0.07 -0.05 -0.00 -0.04 2.98 2.82 2d4qB1 TYR 1657 HD2 -0.22 0.03 -0.12 -0.04 7.15 6.79 2d4qB1 TYR 1657 HE2 -0.56 0.01 -0.13 -0.04 6.85 6.13 2d4qB1 ILE 1658 H -0.17 0.76 0.38 -0.55 8.25 8.68 2d4qB1 ILE 1658 HA -0.06 0.20 0.99 -0.75 4.18 4.55 2d4qB1 ILE 1658 HB -0.76 -0.10 0.14 -0.04 1.89 1.12 2d4qB1 ILE 1658 HG12 -0.52 0.10 -0.22 -0.04 1.49 0.80 2d4qB1 ILE 1658 HG13 -1.11 -0.01 -0.13 -0.04 1.21 -0.09 2d4qB1 ILE 1658 HG23 -0.06 -0.02 -0.13 -0.04 0.93 0.67 2d4qB1 ILE 1658 HD13 -0.20 0.02 -0.16 -0.04 0.88 0.50 2d4qB1 TYR 1659 H 0.16 0.81 0.37 -0.55 8.29 9.08 2d4qB1 TYR 1659 HA 0.07 0.15 0.91 -0.75 4.56 4.94 2d4qB1 TYR 1659 HB2 0.05 0.03 -0.07 -0.04 3.06 3.03 2d4qB1 TYR 1659 HB3 0.05 -0.03 0.17 -0.04 2.98 3.14 2d4qB1 TYR 1659 HD2 0.05 -0.06 -0.13 -0.04 7.15 6.98 2d4qB1 TYR 1659 HE2 0.04 -0.02 -0.09 -0.04 6.85 6.75 2d4qB1 ASN 1660 H -0.42 0.29 0.17 -0.55 8.53 8.03 2d4qB1 ASN 1660 HA -0.14 0.11 0.33 -0.75 4.76 4.31 2d4qB1 ASN 1660 HB2 0.09 -0.04 -0.42 -0.04 2.88 2.47 2d4qB1 ASN 1660 HB3 0.04 -0.03 0.09 -0.04 2.79 2.84 2d4qB1 ASN 1660 HD21 -0.10 0.02 -0.04 -0.04 7.03 6.87 2d4qB1 ASN 1660 HD22 -0.16 0.06 0.06 -0.04 7.74 7.67 2d4qB1 CYS 1661 H 0.08 0.09 -0.21 -0.55 8.50 7.91 2d4qB1 CYS 1661 HA 0.11 0.05 0.37 -0.75 4.58 4.36 2d4qB1 CYS 1661 HB2 0.28 0.02 -0.07 -0.04 2.97 3.17 2d4qB1 CYS 1661 HB3 0.18 0.02 -0.08 -0.04 2.97 3.04 2d4qB1 ASN 1662 H 0.10 0.10 0.19 -0.55 8.53 8.37 2d4qB1 ASN 1662 HA 0.06 0.07 0.77 -0.75 4.76 4.91 2d4qB1 ASN 1662 HB2 0.04 -0.17 0.08 -0.04 2.88 2.80 2d4qB1 ASN 1662 HB3 0.04 0.39 -0.13 -0.04 2.79 3.05 2d4qB1 ASN 1662 HD21 0.07 0.35 0.17 -0.04 7.03 7.57 2d4qB1 ASN 1662 HD22 0.01 -0.01 0.15 -0.04 7.74 7.85 2d4qB1 SER 1663 H 0.07 0.19 0.09 -0.55 8.46 8.27 2d4qB1 SER 1663 HA 0.04 0.11 0.40 -0.75 4.49 4.29 2d4qB1 SER 1663 HB2 0.11 -0.01 0.14 -0.04 3.95 4.15 2d4qB1 SER 1663 HB3 0.08 0.07 0.01 -0.04 3.93 4.05 2d4qB1 TRP 1664 H 0.24 0.14 -0.03 -0.55 7.97 7.78 2d4qB1 TRP 1664 HA 0.03 0.10 0.48 -0.75 4.62 4.47 2d4qB1 TRP 1664 HB2 -0.01 0.03 0.15 -0.04 3.23 3.35 2d4qB1 TRP 1664 HB3 -0.03 0.16 0.16 -0.04 3.23 3.47 2d4qB1 TRP 1664 HD1 0.02 0.03 0.06 -0.04 7.22 7.30 2d4qB1 TRP 1664 HE1 0.07 0.03 0.00 -0.04 10.20 10.26 2d4qB1 TRP 1664 HE3 -0.06 0.10 -0.31 -0.04 7.59 7.28 2d4qB1 TRP 1664 HZ2 0.17 0.02 -0.08 -0.04 7.44 7.52 2d4qB1 TRP 1664 HZ3 -0.26 0.05 -0.24 -0.04 7.13 6.64 2d4qB1 TRP 1664 HH2 -0.50 -0.02 -0.13 -0.04 7.19 6.50 2d4qB1 VAL 1665 H 0.22 0.10 -0.21 -0.55 8.24 7.79 2d4qB1 VAL 1665 HA -0.44 0.06 0.34 -0.75 4.13 3.33 2d4qB1 VAL 1665 HB 0.10 -0.10 0.14 -0.04 2.12 2.21 2d4qB1 VAL 1665 HG13 0.06 0.02 -0.14 -0.04 0.97 0.87 2d4qB1 VAL 1665 HG23 0.28 0.04 0.01 -0.04 0.95 1.25 2d4qB1 ARG 1666 H -0.02 0.43 -0.19 -0.55 8.46 8.12 2d4qB1 ARG 1666 HA -0.02 0.05 0.37 -0.75 4.34 3.98 2d4qB1 ARG 1666 HB2 -0.01 -0.03 0.02 -0.04 1.90 1.83 2d4qB1 ARG 1666 HB3 -0.03 0.08 0.16 -0.04 1.80 1.96 2d4qB1 ARG 1666 HG2 -0.05 -0.02 -0.23 -0.04 1.67 1.34 2d4qB1 ARG 1666 HG3 -0.05 0.06 0.08 -0.04 1.67 1.73 2d4qB1 ARG 1666 HD2 -0.04 -0.05 -0.09 -0.04 3.22 3.00 2d4qB1 ARG 1666 HD3 -0.02 -0.05 -0.03 -0.04 3.22 3.07 2d4qB1 GLU 1667 H -0.17 0.47 -0.11 -0.55 8.60 8.24 2d4qB1 GLU 1667 HA -0.10 0.03 0.44 -0.75 4.29 3.90 2d4qB1 GLU 1667 HB2 -0.11 0.00 0.15 -0.04 2.09 2.09 2d4qB1 GLU 1667 HB3 -0.31 0.10 0.19 -0.04 1.99 1.92 2d4qB1 GLU 1667 HG2 -0.09 -0.01 0.02 -0.04 2.34 2.21 2d4qB1 GLU 1667 HG3 -0.16 -0.02 -0.13 -0.04 2.34 1.98 2d4qB1 TYR 1668 H -0.51 0.57 -0.13 -0.55 8.29 7.67 2d4qB1 TYR 1668 HA -0.23 -0.02 0.39 -0.75 4.56 3.95 2d4qB1 TYR 1668 HB2 -1.51 -0.03 0.06 -0.04 3.06 1.54 2d4qB1 TYR 1668 HB3 -0.71 0.10 0.15 -0.04 2.98 2.49 2d4qB1 TYR 1668 HD2 0.08 0.02 -0.12 -0.04 7.15 7.09 2d4qB1 TYR 1668 HE2 0.20 0.04 -0.04 -0.04 6.85 7.00 2d4qB1 THR 1669 H -0.03 0.58 -0.19 -0.55 8.28 8.09 2d4qB1 THR 1669 HA -0.01 -0.00 0.34 -0.75 4.39 3.97 2d4qB1 THR 1669 HB 0.02 -0.01 -0.01 -0.04 4.32 4.29 2d4qB1 THR 1669 HG23 0.10 0.03 -0.04 -0.04 1.22 1.28 2d4qB1 LYS 1670 H -0.07 0.40 -0.21 -0.55 8.42 7.98 2d4qB1 LYS 1670 HA -0.05 0.08 0.63 -0.75 4.32 4.22 2d4qB1 LYS 1670 HB2 -0.06 0.08 0.23 -0.04 1.87 2.09 2d4qB1 LYS 1670 HB3 -0.04 -0.06 0.04 -0.04 1.79 1.68 2d4qB1 LYS 1670 HG2 -0.04 -0.03 0.04 -0.04 1.46 1.39 2d4qB1 LYS 1670 HG3 -0.05 0.15 0.05 -0.04 1.46 1.57 2d4qB1 LYS 1670 HD2 -0.04 -0.01 -0.01 -0.04 1.69 1.59 2d4qB1 LYS 1670 HD3 -0.05 -0.04 -0.02 -0.04 1.68 1.53 2d4qB1 LYS 1670 HE2 -0.03 0.00 0.00 -0.04 2.99 2.92 2d4qB1 LYS 1670 HE3 -0.03 -0.00 0.00 -0.04 2.99 2.92 2d4qB1 TYR 1671 H -0.05 0.59 0.00 -0.55 8.29 8.29 2d4qB1 TYR 1671 HA -0.20 0.03 0.45 -0.75 4.56 4.09 2d4qB1 TYR 1671 HB2 -0.22 -0.01 0.13 -0.04 3.06 2.91 2d4qB1 TYR 1671 HB3 -0.45 0.10 0.16 -0.04 2.98 2.76 2d4qB1 TYR 1671 HD2 -0.46 0.02 0.04 -0.04 7.15 6.70 2d4qB1 TYR 1671 HE2 -0.11 -0.04 0.02 -0.04 6.85 6.69 2d4qB1 HIS 1672 H -0.26 0.48 -0.26 -0.55 8.41 7.83 2d4qB1 HIS 1672 HA -0.39 0.10 0.81 -0.75 4.63 4.39 2d4qB1 HIS 1672 HB2 -0.42 0.14 0.08 -0.04 3.26 3.02 2d4qB1 HIS 1672 HB3 -0.26 -0.10 0.17 -0.04 3.20 2.96 2d4qB1 HIS 1672 HD2 -0.30 -0.01 0.04 -0.04 6.97 6.65 2d4qB1 HIS 1672 HE1 0.11 -0.04 0.01 -0.04 7.75 7.78 2d4qB1 GLU 1673 H -0.15 0.37 -0.68 -0.55 8.60 7.60 2d4qB1 GLU 1673 HA -0.07 0.08 0.38 -0.75 4.29 3.93 2d4qB1 GLU 1673 HB2 -0.07 0.08 0.24 -0.04 2.09 2.31 2d4qB1 GLU 1673 HB3 -0.09 0.02 0.13 -0.04 1.99 2.01 2d4qB1 GLU 1673 HG2 -0.06 -0.02 -0.11 -0.04 2.34 2.11 2d4qB1 GLU 1673 HG3 -0.05 -0.03 -0.02 -0.04 2.34 2.20 2d4qB1 ARG 1674 H -0.12 0.13 -0.21 -0.55 8.46 7.71 2d4qB1 ARG 1674 HA -0.08 0.07 0.33 -0.75 4.34 3.91 2d4qB1 ARG 1674 HB2 -0.11 -0.05 0.05 -0.04 1.90 1.76 2d4qB1 ARG 1674 HB3 -0.08 0.02 0.01 -0.04 1.80 1.71 2d4qB1 ARG 1674 HG2 -0.07 0.02 0.03 -0.04 1.67 1.61 2d4qB1 ARG 1674 HG3 -0.10 0.00 0.06 -0.04 1.67 1.58 2d4qB1 ARG 1674 HD2 -0.10 -0.00 0.02 -0.04 3.22 3.10 2d4qB1 ARG 1674 HD3 -0.07 0.00 0.01 -0.04 3.22 3.12 2d4qB1 LEU 1675 H -0.12 0.12 -0.26 -0.55 8.37 7.57 2d4qB1 LEU 1675 HA -0.18 0.10 0.56 -0.75 4.35 4.08 2d4qB1 LEU 1675 HB2 -0.12 -0.08 0.07 -0.04 1.64 1.47 2d4qB1 LEU 1675 HB3 -0.16 0.09 0.11 -0.04 1.64 1.64 2d4qB1 LEU 1675 HG -0.23 0.01 0.02 -0.04 1.64 1.40 2d4qB1 LEU 1675 HD13 -0.09 -0.03 -0.05 -0.04 0.93 0.72 2d4qB1 LEU 1675 HD23 -0.56 0.01 -0.25 -0.04 0.89 0.04 2d4qB1 LEU 1676 H -0.13 0.50 0.02 -0.55 8.37 8.22 2d4qB1 LEU 1676 HA -0.23 0.02 0.35 -0.75 4.35 3.73 2d4qB1 LEU 1676 HB2 -0.05 0.10 0.01 -0.04 1.64 1.66 2d4qB1 LEU 1676 HB3 -0.02 -0.07 0.11 -0.04 1.64 1.62 2d4qB1 LEU 1676 HG -0.07 0.13 0.04 -0.04 1.64 1.70 2d4qB1 LEU 1676 HD13 0.03 0.00 -0.06 -0.04 0.93 0.86 2d4qB1 LEU 1676 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.76 2d4qB1 THR 1677 H -0.12 0.25 -0.84 -0.55 8.28 7.02 2d4qB1 THR 1677 HA -0.05 -0.02 0.24 -0.75 4.39 3.81 2d4qB1 THR 1677 HB -0.07 0.06 0.07 -0.04 4.32 4.33 2d4qB1 THR 1677 HG23 -0.11 0.03 0.01 -0.04 1.22 1.11 2d4qB1 GLY 1678 H -0.13 0.18 -0.26 -0.55 8.43 7.67 2d4qB1 GLY 1678 HA2 -0.04 0.00 0.39 -0.51 4.01 3.85 2d4qB1 GLY 1678 HA3 -0.03 -0.03 0.28 -0.51 4.01 3.72 2d4qB1 LEU 1679 H 0.00 0.19 -0.22 -0.55 8.37 7.80 2d4qB1 LEU 1679 HA 0.01 0.12 0.35 -0.75 4.35 4.07 2d4qB1 LEU 1679 HB2 0.03 0.03 0.09 -0.04 1.64 1.75 2d4qB1 LEU 1679 HB3 0.00 -0.06 0.06 -0.04 1.64 1.60 2d4qB1 LEU 1679 HG 0.11 -0.02 0.01 -0.04 1.64 1.70 2d4qB1 LEU 1679 HD13 0.09 -0.03 -0.02 -0.04 0.93 0.93 2d4qB1 LEU 1679 HD23 0.05 0.00 -0.10 -0.04 0.89 0.81 2d4qB1 SER 1682 HA -0.01 -0.16 0.40 -0.75 4.49 3.96 2d4qB1 SER 1682 HB2 -0.02 -0.05 -0.07 -0.04 3.95 3.77 2d4qB1 SER 1682 HB3 -0.01 0.05 0.06 -0.04 3.93 3.98 2d4qB1 LYS 1683 H -0.01 0.10 0.13 -0.55 8.42 8.09 2d4qB1 LYS 1683 HA -0.00 0.10 0.52 -0.75 4.32 4.18 2d4qB1 LYS 1683 HB2 -0.00 0.00 0.15 -0.04 1.87 1.97 2d4qB1 LYS 1683 HB3 0.00 -0.02 0.22 -0.04 1.79 1.96 2d4qB1 LYS 1683 HG2 0.00 0.03 0.07 -0.04 1.46 1.52 2d4qB1 LYS 1683 HG3 -0.00 0.01 0.11 -0.04 1.46 1.54 2d4qB1 LYS 1683 HD2 0.01 -0.01 0.06 -0.04 1.69 1.71 2d4qB1 LYS 1683 HD3 0.01 -0.02 0.06 -0.04 1.68 1.69 2d4qB1 LYS 1683 HE2 0.00 0.00 0.03 -0.04 2.99 2.99 2d4qB1 LYS 1683 HE3 0.00 0.01 0.03 -0.04 2.99 3.00 2d4qB1 ARG 1684 H -0.04 0.44 -1.18 -0.55 8.46 7.13 2d4qB1 ARG 1684 HA -0.10 0.17 0.56 -0.75 4.34 4.22 2d4qB1 ARG 1684 HB2 -0.08 0.04 -0.10 -0.04 1.90 1.71 2d4qB1 ARG 1684 HB3 -0.13 -0.08 -0.14 -0.04 1.80 1.41 2d4qB1 ARG 1684 HG2 -0.06 0.05 -0.12 -0.04 1.67 1.49 2d4qB1 ARG 1684 HG3 -0.04 -0.11 -0.17 -0.04 1.67 1.30 2d4qB1 ARG 1684 HD2 -0.05 -0.06 -0.08 -0.04 3.22 2.98 2d4qB1 ARG 1684 HD3 -0.09 0.34 -0.05 -0.04 3.22 3.37 2d4qB1 LEU 1685 H -0.06 0.33 -0.00 -0.55 8.37 8.09 2d4qB1 LEU 1685 HA -0.22 0.16 0.72 -0.75 4.35 4.26 2d4qB1 LEU 1685 HB2 0.01 0.09 0.19 -0.04 1.64 1.89 2d4qB1 LEU 1685 HB3 -0.15 -0.13 -0.06 -0.04 1.64 1.26 2d4qB1 LEU 1685 HG -0.05 0.11 0.05 -0.04 1.64 1.71 2d4qB1 LEU 1685 HD13 0.03 -0.01 0.02 -0.04 0.93 0.93 2d4qB1 LEU 1685 HD23 -0.19 -0.02 -0.06 -0.04 0.89 0.59 2d4qB1 VAL 1686 H -0.29 0.84 0.42 -0.55 8.24 8.66 2d4qB1 VAL 1686 HA 0.03 0.16 0.95 -0.75 4.13 4.51 2d4qB1 VAL 1686 HB -0.18 -0.07 0.08 -0.04 2.12 1.91 2d4qB1 VAL 1686 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.78 2d4qB1 VAL 1686 HG23 -0.17 0.06 -0.21 -0.04 0.95 0.59 2d4qB1 PHE 1687 H 0.30 0.23 0.11 -0.55 8.34 8.43 2d4qB1 PHE 1687 HA 0.04 0.11 0.83 -0.75 4.62 4.85 2d4qB1 PHE 1687 HB2 0.01 0.05 0.10 -0.04 3.15 3.27 2d4qB1 PHE 1687 HB3 0.02 -0.02 -0.05 -0.04 3.06 2.97 2d4qB1 PHE 1687 HD2 -0.00 0.04 -0.10 -0.04 7.28 7.18 2d4qB1 PHE 1687 HE2 -0.01 0.03 -0.11 -0.04 7.38 7.25 2d4qB1 PHE 1687 HZ -0.01 0.02 -0.11 -0.04 7.32 7.17 2d4qB1 ILE 1688 H 0.14 0.68 0.24 -0.55 8.25 8.76 2d4qB1 ILE 1688 HA 0.16 0.11 0.67 -0.75 4.18 4.36 2d4qB1 ILE 1688 HB 0.20 -0.03 0.12 -0.04 1.89 2.14 2d4qB1 ILE 1688 HG12 0.17 0.06 -0.17 -0.04 1.49 1.51 2d4qB1 ILE 1688 HG13 0.16 -0.01 -0.14 -0.04 1.21 1.18 2d4qB1 ILE 1688 HG23 0.20 -0.05 -0.20 -0.04 0.93 0.84 2d4qB1 ILE 1688 HD13 0.13 0.03 -0.29 -0.04 0.88 0.71 2d4qB1 ASP 1689 H 0.16 0.30 0.07 -0.55 8.40 8.38 2d4qB1 ASP 1689 HA 0.14 0.15 0.55 -0.75 4.63 4.72 2d4qB1 ASP 1689 HB2 0.25 0.03 0.05 -0.04 2.71 2.99 2d4qB1 ASP 1689 HB3 0.52 0.00 0.17 -0.04 2.70 3.35 2d4qB1 CYS 1690 H 0.09 0.14 -0.43 -0.55 8.50 7.76 2d4qB1 CYS 1690 HA 0.03 0.22 0.55 -0.75 4.58 4.63 2d4qB1 CYS 1690 HB2 0.04 0.22 -0.09 -0.04 2.97 3.11 2d4qB1 CYS 1690 HB3 0.08 -0.10 0.00 -0.04 2.97 2.91 2d4qB1 PRO 1691 HA 0.32 0.07 0.34 -0.51 4.44 4.66 2d4qB1 PRO 1691 HB2 0.14 0.07 0.00 -0.04 2.28 2.46 2d4qB1 PRO 1691 HB3 0.29 0.05 0.07 -0.04 2.02 2.38 2d4qB1 PRO 1691 HG2 0.08 0.02 -0.00 -0.04 2.03 2.09 2d4qB1 PRO 1691 HG3 0.09 0.11 0.03 -0.04 2.03 2.22 2d4qB1 PRO 1691 HD2 0.05 0.12 0.18 -0.04 3.68 3.98 2d4qB1 PRO 1691 HD3 0.04 0.18 0.10 -0.04 3.65 3.92 2d4qB1 GLY 1692 H 0.08 0.04 -0.56 -0.55 8.43 7.44 2d4qB1 GLY 1692 HA2 0.07 0.15 0.54 -0.51 4.01 4.26 2d4qB1 GLY 1692 HA3 0.07 0.06 0.26 -0.51 4.01 3.88 2d4qB1 LYS 1693 H 0.09 0.19 -0.03 -0.55 8.42 8.11 2d4qB1 LYS 1693 HA 0.07 0.05 0.29 -0.75 4.32 3.97 2d4qB1 LYS 1693 HB2 0.13 0.01 0.07 -0.04 1.87 2.04 2d4qB1 LYS 1693 HB3 0.14 0.07 0.08 -0.04 1.79 2.04 2d4qB1 LYS 1693 HG2 0.08 -0.09 0.07 -0.04 1.46 1.48 2d4qB1 LYS 1693 HG3 0.11 -0.01 0.04 -0.04 1.46 1.56 2d4qB1 LYS 1693 HD2 0.09 0.06 0.03 -0.04 1.69 1.83 2d4qB1 LYS 1693 HD3 0.06 -0.02 -0.00 -0.04 1.68 1.68 2d4qB1 LYS 1693 HE2 0.06 -0.03 -0.02 -0.04 2.99 2.96 2d4qB1 LYS 1693 HE3 0.08 0.02 -0.01 -0.04 2.99 3.04 2d4qB1 LEU 1694 H 0.08 0.20 -0.71 -0.55 8.37 7.40 2d4qB1 LEU 1694 HA 0.04 0.06 0.35 -0.75 4.35 4.04 2d4qB1 LEU 1694 HB2 0.06 0.03 0.01 -0.04 1.64 1.70 2d4qB1 LEU 1694 HB3 -0.06 0.09 -0.09 -0.04 1.64 1.54 2d4qB1 LEU 1694 HG 0.01 -0.06 -0.05 -0.04 1.64 1.50 2d4qB1 LEU 1694 HD13 -0.12 0.01 -0.08 -0.04 0.93 0.70 2d4qB1 LEU 1694 HD23 -0.36 0.00 -0.02 -0.04 0.89 0.47 2d4qB1 ALA 1695 H 0.01 0.55 -0.14 -0.55 8.40 8.28 2d4qB1 ALA 1695 HA -0.03 0.54 0.47 -0.75 4.34 4.56 2d4qB1 ALA 1695 HB3 0.03 -0.02 0.12 -0.04 1.41 1.50 2d4qB1 GLU 1696 H -0.02 0.27 -0.42 -0.55 8.60 7.89 2d4qB1 GLU 1696 HA -0.12 0.01 0.30 -0.75 4.29 3.73 2d4qB1 GLU 1696 HB2 -0.25 0.19 0.05 -0.04 2.09 2.04 2d4qB1 GLU 1696 HB3 -0.28 -0.02 0.11 -0.04 1.99 1.76 2d4qB1 GLU 1696 HG2 -0.04 -0.02 0.00 -0.04 2.34 2.24 2d4qB1 GLU 1696 HG3 -0.01 -0.08 0.03 -0.04 2.34 2.25 2d4qB1 HIS 1697 H -0.03 0.26 -0.73 -0.55 8.41 7.36 2d4qB1 HIS 1697 HA 0.01 0.15 0.87 -0.75 4.63 4.90 2d4qB1 HIS 1697 HB2 -0.36 0.07 -0.05 -0.04 3.26 2.89 2d4qB1 HIS 1697 HB3 0.06 -0.07 0.02 -0.04 3.20 3.17 2d4qB1 HIS 1697 HD2 0.17 0.00 -0.05 -0.04 6.97 7.05 2d4qB1 HIS 1697 HE1 0.11 -0.05 -0.09 -0.04 7.75 7.67 2d4qB1 ILE 1698 H -0.03 0.40 0.12 -0.55 8.25 8.19 2d4qB1 ILE 1698 HA -0.01 0.03 0.81 -0.75 4.18 4.25 2d4qB1 ILE 1698 HB -0.10 -0.03 -0.06 -0.04 1.89 1.66 2d4qB1 ILE 1698 HG12 -0.10 0.07 -0.30 -0.04 1.49 1.12 2d4qB1 ILE 1698 HG13 -0.29 -0.02 -0.32 -0.04 1.21 0.53 2d4qB1 ILE 1698 HG23 -0.02 0.05 -0.20 -0.04 0.93 0.72 2d4qB1 ILE 1698 HD13 -0.24 -0.00 -0.16 -0.04 0.88 0.44 2d4qB1 GLU 1699 H 0.00 0.15 0.07 -0.55 8.60 8.27 2d4qB1 GLU 1699 HA 0.02 0.11 0.46 -0.75 4.29 4.12 2d4qB1 GLU 1699 HB2 0.02 -0.05 0.00 -0.04 2.09 2.02 2d4qB1 GLU 1699 HB3 0.03 -0.03 0.09 -0.04 1.99 2.03 2d4qB1 GLU 1699 HG2 0.01 0.03 0.02 -0.04 2.34 2.36 2d4qB1 GLU 1699 HG3 0.01 0.05 0.03 -0.04 2.34 2.39 2d4qB1 HIS 1700 H 0.12 0.13 0.20 -0.55 8.41 8.31 2d4qB1 HIS 1700 HA -0.01 0.12 0.40 -0.75 4.63 4.38 2d4qB1 HIS 1700 HB2 -0.00 0.01 0.20 -0.04 3.26 3.43 2d4qB1 HIS 1700 HB3 -0.00 -0.03 0.14 -0.04 3.20 3.25 2d4qB1 HIS 1700 HD2 0.01 -0.01 0.05 -0.04 6.97 6.97 2d4qB1 HIS 1700 HE1 -0.01 0.02 -0.05 -0.04 7.75 7.66 2d4qB1 GLU 1701 H 0.11 0.06 -0.11 -0.55 8.60 8.11 2d4qB1 GLU 1701 HA 0.10 0.12 0.31 -0.75 4.29 4.06 2d4qB1 GLU 1701 HB2 0.04 -0.08 0.07 -0.04 2.09 2.08 2d4qB1 GLU 1701 HB3 0.03 0.05 -0.06 -0.04 1.99 1.97 2d4qB1 GLU 1701 HG2 0.01 -0.01 0.02 -0.04 2.34 2.31 2d4qB1 GLU 1701 HG3 0.02 0.05 0.06 -0.04 2.34 2.42 2d4qB1 GLN 1702 H 0.03 0.33 -0.75 -0.55 8.47 7.53 2d4qB1 GLN 1702 HA 0.01 0.13 0.76 -0.75 4.36 4.50 2d4qB1 GLN 1702 HB2 0.01 0.03 0.04 -0.04 2.15 2.19 2d4qB1 GLN 1702 HB3 0.01 -0.02 0.08 -0.04 2.02 2.04 2d4qB1 GLN 1702 HG2 0.01 -0.10 -0.10 -0.04 2.40 2.17 2d4qB1 GLN 1702 HG3 0.01 0.12 0.06 -0.04 2.39 2.53 2d4qB1 GLN 1702 HE21 0.01 -0.00 -0.01 -0.04 6.97 6.92 2d4qB1 GLN 1702 HE22 0.01 -0.04 -0.10 -0.04 7.69 7.52 2d4qB1 GLN 1703 H -0.02 0.51 -0.11 -0.55 8.47 8.30 2d4qB1 GLN 1703 HA 0.06 0.02 0.39 -0.75 4.36 4.07 2d4qB1 GLN 1703 HB2 -0.15 0.22 0.17 -0.04 2.15 2.35 2d4qB1 GLN 1703 HB3 -0.11 -0.17 -0.03 -0.04 2.02 1.68 2d4qB1 GLN 1703 HG2 -0.07 -0.06 -0.10 -0.04 2.40 2.13 2d4qB1 GLN 1703 HG3 -0.09 0.17 -0.15 -0.04 2.39 2.28 2d4qB1 GLN 1703 HE21 -0.17 -0.13 -0.11 -0.04 6.97 6.52 2d4qB1 GLN 1703 HE22 -0.11 0.43 -0.35 -0.04 7.69 7.63 2d4qB1 LYS 1704 H 0.00 0.11 -0.03 -0.55 8.42 7.95 2d4qB1 LYS 1704 HA -0.17 0.19 0.63 -0.75 4.32 4.21 2d4qB1 LYS 1704 HB2 -0.27 0.02 -0.01 -0.04 1.87 1.56 2d4qB1 LYS 1704 HB3 -0.20 -0.03 0.05 -0.04 1.79 1.57 2d4qB1 LYS 1704 HG2 -0.07 0.12 -0.19 -0.04 1.46 1.27 2d4qB1 LYS 1704 HG3 -0.03 0.12 -0.70 -0.04 1.46 0.82 2d4qB1 LYS 1704 HD2 -0.01 -0.07 -0.09 -0.04 1.69 1.47 2d4qB1 LYS 1704 HD3 -0.08 -0.03 -0.05 -0.04 1.68 1.48 2d4qB1 LYS 1704 HE2 -0.03 0.03 -0.08 -0.04 2.99 2.86 2d4qB1 LYS 1704 HE3 -0.01 0.03 -0.12 -0.04 2.99 2.85 2d4qB1 LEU 1705 H -0.19 0.07 -0.08 -0.55 8.37 7.62 2d4qB1 LEU 1705 HA -0.25 0.11 0.49 -0.75 4.35 3.95 2d4qB1 LEU 1705 HB2 -0.16 -0.01 0.02 -0.04 1.64 1.44 2d4qB1 LEU 1705 HB3 -0.16 -0.00 -0.02 -0.04 1.64 1.42 2d4qB1 LEU 1705 HG -0.08 -0.02 -0.03 -0.04 1.64 1.47 2d4qB1 LEU 1705 HD13 -0.65 -0.01 -0.06 -0.04 0.93 0.17 2d4qB1 LEU 1705 HD23 -0.12 0.01 -0.03 -0.04 0.89 0.70 2d4qB1 PRO 1706 HA -0.08 0.14 0.38 -0.51 4.44 4.38 2d4qB1 PRO 1706 HB2 0.00 -0.22 0.03 -0.04 2.28 2.05 2d4qB1 PRO 1706 HB3 -0.00 0.12 0.11 -0.04 2.02 2.20 2d4qB1 PRO 1706 HG2 0.05 0.02 0.08 -0.04 2.03 2.15 2d4qB1 PRO 1706 HG3 0.11 0.22 0.10 -0.04 2.03 2.42 2d4qB1 PRO 1706 HD2 -0.02 -0.01 0.16 -0.04 3.68 3.77 2d4qB1 PRO 1706 HD3 -0.00 0.21 0.22 -0.04 3.65 4.03 2d4qB1 ALA 1707 H -0.07 0.22 0.16 -0.55 8.40 8.17 2d4qB1 ALA 1707 HA -0.04 0.12 0.39 -0.75 4.34 4.06 2d4qB1 ALA 1707 HB3 -0.04 0.03 0.07 -0.04 1.41 1.43 2d4qB1 ALA 1708 H -0.03 0.13 -0.15 -0.55 8.40 7.80 2d4qB1 ALA 1708 HA -0.03 0.09 0.35 -0.75 4.34 4.00 2d4qB1 ALA 1708 HB3 -0.02 0.03 -0.01 -0.04 1.41 1.37 2d4qB1 THR 1709 H 0.00 0.19 -0.50 -0.55 8.28 7.42 2d4qB1 THR 1709 HA 0.07 0.06 0.41 -0.75 4.39 4.17 2d4qB1 THR 1709 HB -0.01 0.16 0.00 -0.04 4.32 4.43 2d4qB1 THR 1709 HG23 0.12 -0.02 -0.16 -0.04 1.22 1.12 2d4qB1 LEU 1710 H -0.01 0.52 -0.12 -0.55 8.37 8.21 2d4qB1 LEU 1710 HA 0.03 -0.01 0.33 -0.75 4.35 3.94 2d4qB1 LEU 1710 HB2 -0.02 0.12 0.12 -0.04 1.64 1.82 2d4qB1 LEU 1710 HB3 0.00 -0.00 -0.08 -0.04 1.64 1.52 2d4qB1 LEU 1710 HG 0.01 -0.03 -0.03 -0.04 1.64 1.54 2d4qB1 LEU 1710 HD13 -0.05 -0.02 -0.08 -0.04 0.93 0.74 2d4qB1 LEU 1710 HD23 -0.04 0.05 -0.12 -0.04 0.89 0.74 2d4qB1 ALA 1711 H 0.00 0.56 -0.31 -0.55 8.40 8.10 2d4qB1 ALA 1711 HA 0.00 0.01 0.33 -0.75 4.34 3.93 2d4qB1 ALA 1711 HB3 -0.02 0.02 0.02 -0.04 1.41 1.40 2d4qB1 LEU 1712 H 0.03 0.40 -0.48 -0.55 8.37 7.77 2d4qB1 LEU 1712 HA 0.01 -0.02 0.29 -0.75 4.35 3.88 2d4qB1 LEU 1712 HB2 0.07 0.21 0.05 -0.04 1.64 1.93 2d4qB1 LEU 1712 HB3 0.06 -0.09 -0.03 -0.04 1.64 1.54 2d4qB1 LEU 1712 HG 0.02 0.19 0.03 -0.04 1.64 1.83 2d4qB1 LEU 1712 HD13 0.12 -0.03 -0.06 -0.04 0.93 0.92 2d4qB1 LEU 1712 HD23 0.01 -0.03 -0.11 -0.04 0.89 0.72 2d4qB1 GLU 1713 H 0.04 0.46 -0.48 -0.55 8.60 8.07 2d4qB1 GLU 1713 HA 0.04 0.08 0.54 -0.75 4.29 4.19 2d4qB1 GLU 1713 HB2 0.05 0.19 0.05 -0.04 2.09 2.34 2d4qB1 GLU 1713 HB3 0.05 -0.09 0.08 -0.04 1.99 1.99 2d4qB1 GLU 1713 HG2 0.08 -0.06 -0.05 -0.04 2.34 2.27 2d4qB1 GLU 1713 HG3 0.10 0.04 -0.09 -0.04 2.34 2.35 2d4qB1 GLU 1714 H 0.02 0.49 -0.27 -0.55 8.60 8.29 2d4qB1 GLU 1714 HA 0.01 0.05 0.54 -0.75 4.29 4.13 2d4qB1 GLU 1714 HB2 0.00 0.10 0.08 -0.04 2.09 2.24 2d4qB1 GLU 1714 HB3 0.00 -0.05 0.00 -0.04 1.99 1.90 2d4qB1 GLU 1714 HG2 0.01 -0.03 -0.09 -0.04 2.34 2.19 2d4qB1 GLU 1714 HG3 0.02 0.09 -0.05 -0.04 2.34 2.35 2d4qB1 ASP 1715 H -0.00 0.10 0.16 -0.55 8.40 8.11 2d4qB1 ASP 1715 HA -0.01 0.00 0.35 -0.75 4.63 4.21 2d4qB1 ASP 1715 HB2 0.00 -0.05 -0.33 -0.04 2.71 2.29 2d4qB1 ASP 1715 HB3 0.00 0.01 0.25 -0.04 2.70 2.93 2d4qB1 LEU 1716 H -0.02 0.06 -0.05 -0.55 8.37 7.82 2d4qB1 LEU 1716 HA -0.02 0.35 0.84 -0.75 4.35 4.76 2d4qB1 LEU 1716 HB2 -0.03 -0.07 -0.02 -0.04 1.64 1.48 2d4qB1 LEU 1716 HB3 -0.04 -0.06 -0.21 -0.04 1.64 1.29 2d4qB1 LEU 1716 HG -0.00 0.04 -0.56 -0.04 1.64 1.08 2d4qB1 LEU 1716 HD13 0.00 -0.01 -0.11 -0.04 0.93 0.77 2d4qB1 LEU 1716 HD23 0.00 0.06 -0.32 -0.04 0.89 0.59 2d4qB1 LYS 1717 H -0.06 0.75 0.29 -0.55 8.42 8.84 2d4qB1 LYS 1717 HA -0.20 0.12 0.93 -0.75 4.32 4.43 2d4qB1 LYS 1717 HB2 -0.08 0.00 0.28 -0.04 1.87 2.03 2d4qB1 LYS 1717 HB3 -0.30 -0.03 0.11 -0.04 1.79 1.53 2d4qB1 LYS 1717 HG2 -0.09 0.01 -0.01 -0.04 1.46 1.32 2d4qB1 LYS 1717 HG3 -0.04 0.11 -0.04 -0.04 1.46 1.45 2d4qB1 LYS 1717 HD2 0.01 -0.00 0.02 -0.04 1.69 1.68 2d4qB1 LYS 1717 HD3 -0.05 -0.04 0.02 -0.04 1.68 1.57 2d4qB1 LYS 1717 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.88 2d4qB1 LYS 1717 HE3 0.00 0.05 -0.03 -0.04 2.99 2.97 2d4qB1 VAL 1718 H -0.29 0.20 0.04 -0.55 8.24 7.64 2d4qB1 VAL 1718 HA -0.25 0.26 1.07 -0.75 4.13 4.46 2d4qB1 VAL 1718 HB -0.31 -0.01 0.08 -0.04 2.12 1.84 2d4qB1 VAL 1718 HG13 -0.47 -0.02 -0.26 -0.04 0.97 0.18 2d4qB1 VAL 1718 HG23 -0.12 0.03 -0.15 -0.04 0.95 0.67 2d4qB1 PHE 1719 H -0.07 0.74 0.29 -0.55 8.34 8.74 2d4qB1 PHE 1719 HA -0.13 0.17 1.02 -0.75 4.62 4.92 2d4qB1 PHE 1719 HB2 -0.29 -0.05 0.25 -0.04 3.15 3.02 2d4qB1 PHE 1719 HB3 -0.55 0.00 0.04 -0.04 3.06 2.51 2d4qB1 PHE 1719 HD2 -0.15 0.06 -0.02 -0.04 7.28 7.13 2d4qB1 PHE 1719 HE2 -0.09 0.01 -0.07 -0.04 7.38 7.18 2d4qB1 PHE 1719 HZ -0.09 0.06 -0.18 -0.04 7.32 7.07 2d4qB1 HIS 1720 H 0.02 0.18 0.10 -0.55 8.41 8.16 2d4qB1 HIS 1720 HA 0.09 0.07 0.68 -0.75 4.63 4.71 2d4qB1 HIS 1720 HB2 0.08 0.02 0.04 -0.04 3.26 3.36 2d4qB1 HIS 1720 HB3 0.05 -0.03 0.13 -0.04 3.20 3.31 2d4qB1 HIS 1720 HD2 0.01 0.03 0.02 -0.04 6.97 6.98 2d4qB1 HIS 1720 HE1 -0.03 0.02 -0.05 -0.04 7.75 7.65 2d4qB1 ASN 1721 H 0.20 0.13 0.20 -0.55 8.53 8.51 2d4qB1 ASN 1721 HA 0.12 0.03 0.43 -0.75 4.76 4.58 2d4qB1 ASN 1721 HB2 0.10 0.14 0.01 -0.04 2.88 3.08 2d4qB1 ASN 1721 HB3 0.04 -0.01 0.23 -0.04 2.79 3.01 2d4qB1 ASN 1721 HD21 0.03 0.02 0.02 -0.04 7.03 7.06 2d4qB1 ASN 1721 HD22 0.05 0.03 0.08 -0.04 7.74 7.87 2d4qB1 ALA 1722 H 0.20 0.42 0.08 -0.55 8.40 8.56 2d4qB1 ALA 1722 HA 0.33 0.18 0.86 -0.75 4.34 4.96 2d4qB1 ALA 1722 HB3 0.15 -0.02 -0.04 -0.04 1.41 1.45 2d4qB1 LEU 1723 H 0.18 0.47 0.33 -0.55 8.37 8.81 2d4qB1 LEU 1723 HA 0.12 0.18 0.98 -0.75 4.35 4.87 2d4qB1 LEU 1723 HB2 0.07 0.03 -0.09 -0.04 1.64 1.62 2d4qB1 LEU 1723 HB3 0.07 -0.07 0.10 -0.04 1.64 1.69 2d4qB1 LEU 1723 HG 0.04 0.01 -0.10 -0.04 1.64 1.55 2d4qB1 LEU 1723 HD13 0.02 -0.01 -0.11 -0.04 0.93 0.79 2d4qB1 LEU 1723 HD23 0.04 0.03 -0.25 -0.04 0.89 0.67 2d4qB1 LYS 1724 H 0.14 0.77 0.28 -0.55 8.42 9.06 2d4qB1 LYS 1724 HA -0.01 0.17 0.92 -0.75 4.32 4.65 2d4qB1 LYS 1724 HB2 0.34 -0.06 0.03 -0.04 1.87 2.13 2d4qB1 LYS 1724 HB3 0.10 0.01 0.18 -0.04 1.79 2.05 2d4qB1 LYS 1724 HG2 -0.10 0.04 -0.31 -0.04 1.46 1.05 2d4qB1 LYS 1724 HG3 -0.42 0.05 0.03 -0.04 1.46 1.09 2d4qB1 LYS 1724 HD2 0.17 -0.04 -0.06 -0.04 1.69 1.72 2d4qB1 LYS 1724 HD3 0.07 -0.02 -0.06 -0.04 1.68 1.63 2d4qB1 LYS 1724 HE2 -0.05 0.03 -0.06 -0.04 2.99 2.87 2d4qB1 LYS 1724 HE3 -0.16 -0.00 -0.00 -0.04 2.99 2.79 2d4qB1 LEU 1725 H -0.20 0.65 0.38 -0.55 8.37 8.65 2d4qB1 LEU 1725 HA -0.05 0.05 0.76 -0.75 4.35 4.36 2d4qB1 LEU 1725 HB2 -0.13 -0.00 0.07 -0.04 1.64 1.54 2d4qB1 LEU 1725 HB3 -0.06 0.02 -0.04 -0.04 1.64 1.51 2d4qB1 LEU 1725 HG -0.05 0.05 -0.10 -0.04 1.64 1.49 2d4qB1 LEU 1725 HD13 -0.04 -0.01 -0.10 -0.04 0.93 0.75 2d4qB1 LEU 1725 HD23 -0.02 0.00 -0.15 -0.04 0.89 0.68 2d4qB1 ALA 1726 H -0.03 0.30 -0.02 -0.55 8.40 8.10 2d4qB1 ALA 1726 HA -0.03 0.10 0.37 -0.75 4.34 4.02 2d4qB1 ALA 1726 HB3 -0.02 0.08 -0.03 -0.04 1.41 1.40 2d4qB1 HIS 1727 H 0.10 0.15 0.11 -0.55 8.41 8.22 2d4qB1 HIS 1727 HA -0.02 0.06 0.39 -0.75 4.63 4.31 2d4qB1 HIS 1727 HB2 -0.02 -0.00 0.15 -0.04 3.26 3.35 2d4qB1 HIS 1727 HB3 -0.02 -0.03 0.09 -0.04 3.20 3.21 2d4qB1 HIS 1727 HD2 -0.01 -0.00 -0.05 -0.04 6.97 6.86 2d4qB1 HIS 1727 HE1 -0.01 0.00 0.02 -0.04 7.75 7.71 2d4qB1 LYS 1728 H 0.05 0.07 -0.22 -0.55 8.42 7.76 2d4qB1 LYS 1728 HA -0.08 0.17 0.88 -0.75 4.32 4.54 2d4qB1 LYS 1728 HB2 0.01 -0.06 0.06 -0.04 1.87 1.84 2d4qB1 LYS 1728 HB3 -0.02 0.10 0.02 -0.04 1.79 1.84 2d4qB1 LYS 1728 HG2 -0.12 0.10 -0.09 -0.04 1.46 1.31 2d4qB1 LYS 1728 HG3 0.01 -0.10 -0.20 -0.04 1.46 1.13 2d4qB1 LYS 1728 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.62 2d4qB1 LYS 1728 HD3 -0.02 0.03 -0.01 -0.04 1.68 1.65 2d4qB1 LYS 1728 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.92 2d4qB1 LYS 1728 HE3 0.08 -0.03 -0.04 -0.04 2.99 2.96 2d4qB1 ASP 1729 H -0.03 0.13 0.09 -0.55 8.40 8.04 2d4qB1 ASP 1729 HA -0.01 0.25 0.71 -0.75 4.63 4.82 2d4qB1 ASP 1729 HB2 -0.01 -0.04 0.07 -0.04 2.71 2.69 2d4qB1 ASP 1729 HB3 0.01 0.00 -0.02 -0.04 2.70 2.65 2d4qB1 THR 1730 H 0.03 0.56 0.28 -0.55 8.28 8.61 2d4qB1 THR 1730 HA 0.04 0.09 0.80 -0.75 4.39 4.57 2d4qB1 THR 1730 HB 0.04 0.05 0.00 -0.04 4.32 4.38 2d4qB1 THR 1730 HG23 0.04 0.04 -0.19 -0.04 1.22 1.07 2d4qB1 LYS 1731 H 0.06 0.15 0.14 -0.55 8.42 8.22 2d4qB1 LYS 1731 HA 0.09 0.22 0.81 -0.75 4.32 4.69 2d4qB1 LYS 1731 HB2 0.07 -0.06 0.13 -0.04 1.87 1.97 2d4qB1 LYS 1731 HB3 0.07 0.05 0.11 -0.04 1.79 1.98 2d4qB1 LYS 1731 HG2 0.05 0.05 0.03 -0.04 1.46 1.55 2d4qB1 LYS 1731 HG3 0.05 -0.02 0.05 -0.04 1.46 1.49 2d4qB1 LYS 1731 HD2 0.05 0.01 0.01 -0.04 1.69 1.71 2d4qB1 LYS 1731 HD3 0.05 0.01 0.02 -0.04 1.68 1.72 2d4qB1 LYS 1731 HE2 0.03 0.01 -0.01 -0.04 2.99 2.97 2d4qB1 LYS 1731 HE3 0.03 0.00 -0.01 -0.04 2.99 2.97 2d4qB1 VAL 1732 H 0.12 0.71 0.32 -0.55 8.24 8.84 2d4qB1 VAL 1732 HA 0.10 0.09 0.82 -0.75 4.13 4.38 2d4qB1 VAL 1732 HB 0.10 0.07 -0.06 -0.04 2.12 2.19 2d4qB1 VAL 1732 HG13 0.15 0.00 -0.41 -0.04 0.97 0.68 2d4qB1 VAL 1732 HG23 0.16 -0.03 -0.36 -0.04 0.95 0.68 2d4qB1 SER 1733 H 0.06 0.68 0.33 -0.55 8.46 8.98 2d4qB1 SER 1733 HA 0.08 0.20 0.97 -0.75 4.49 4.98 2d4qB1 SER 1733 HB2 0.05 0.05 0.11 -0.04 3.95 4.11 2d4qB1 SER 1733 HB3 -0.01 0.01 -0.10 -0.04 3.93 3.79 2d4qB1 ILE 1734 H 0.01 0.60 0.28 -0.55 8.25 8.60 2d4qB1 ILE 1734 HA -0.04 0.22 0.99 -0.75 4.18 4.60 2d4qB1 ILE 1734 HB -0.03 -0.03 0.16 -0.04 1.89 1.95 2d4qB1 ILE 1734 HG12 -0.42 0.03 -0.14 -0.04 1.49 0.92 2d4qB1 ILE 1734 HG13 -0.14 -0.05 -0.27 -0.04 1.21 0.70 2d4qB1 ILE 1734 HG23 -0.06 0.00 -0.18 -0.04 0.93 0.65 2d4qB1 ILE 1734 HD13 -0.36 -0.01 -0.14 -0.04 0.88 0.33 2d4qB1 LYS 1735 H 0.02 0.86 0.38 -0.55 8.42 9.12 2d4qB1 LYS 1735 HA -0.02 0.26 1.11 -0.75 4.32 4.92 2d4qB1 LYS 1735 HB2 0.01 -0.04 0.08 -0.04 1.87 1.87 2d4qB1 LYS 1735 HB3 -0.03 0.02 -0.10 -0.04 1.79 1.65 2d4qB1 LYS 1735 HG2 -0.06 -0.05 -0.33 -0.04 1.46 0.97 2d4qB1 LYS 1735 HG3 -0.01 0.06 -0.24 -0.04 1.46 1.23 2d4qB1 LYS 1735 HD2 -0.00 0.01 -0.11 -0.04 1.69 1.54 2d4qB1 LYS 1735 HD3 -0.02 0.02 -0.12 -0.04 1.68 1.52 2d4qB1 LYS 1735 HE2 -0.02 -0.05 -0.14 -0.04 2.99 2.74 2d4qB1 LYS 1735 HE3 -0.00 -0.01 -0.11 -0.04 2.99 2.83 2d4qB1 VAL 1736 H 0.01 0.60 0.29 -0.55 8.24 8.59 2d4qB1 VAL 1736 HA 0.04 0.16 1.02 -0.75 4.13 4.60 2d4qB1 VAL 1736 HB 0.07 -0.03 0.20 -0.04 2.12 2.32 2d4qB1 VAL 1736 HG13 0.05 0.02 -0.16 -0.04 0.97 0.83 2d4qB1 VAL 1736 HG23 0.12 -0.00 -0.11 -0.04 0.95 0.92 2d4qB1 GLY 1737 H 0.03 0.75 0.40 -0.55 8.43 9.06 2d4qB1 GLY 1737 HA2 0.01 0.37 0.92 -0.51 4.01 4.79 2d4qB1 GLY 1737 HA3 0.01 0.03 0.34 -0.51 4.01 3.88 2d4qB1 SER 1738 H 0.01 0.27 0.18 -0.55 8.46 8.37 2d4qB1 SER 1738 HA 0.02 0.12 0.39 -0.75 4.49 4.27 2d4qB1 SER 1738 HB2 0.01 0.02 0.08 -0.04 3.95 4.03 2d4qB1 SER 1738 HB3 0.02 0.02 0.12 -0.04 3.93 4.05 2d4qB1 THR 1739 H -0.00 0.01 -0.21 -0.55 8.28 7.53 2d4qB1 THR 1739 HA -0.01 0.31 1.06 -0.75 4.39 5.00 2d4qB1 THR 1739 HB -0.13 -0.05 0.10 -0.04 4.32 4.20 2d4qB1 THR 1739 HG23 -0.01 0.01 -0.16 -0.04 1.22 1.02 2d4qB1 ALA 1740 H 0.01 0.18 -0.08 -0.55 8.40 7.96 2d4qB1 ALA 1740 HA 0.04 0.08 0.60 -0.75 4.34 4.31 2d4qB1 ALA 1740 HB3 0.10 0.03 -0.20 -0.04 1.41 1.30 2d4qB1 VAL 1741 H 0.12 0.76 0.32 -0.55 8.24 8.90 2d4qB1 VAL 1741 HA 0.07 0.29 1.10 -0.75 4.13 4.83 2d4qB1 VAL 1741 HB 0.19 -0.01 0.13 -0.04 2.12 2.38 2d4qB1 VAL 1741 HG13 0.11 -0.02 -0.21 -0.04 0.97 0.80 2d4qB1 VAL 1741 HG23 0.06 -0.00 -0.09 -0.04 0.95 0.87 2d4qB1 GLN 1742 H 0.07 0.91 0.38 -0.55 8.47 9.28 2d4qB1 GLN 1742 HA 0.07 0.27 1.14 -0.75 4.36 5.09 2d4qB1 GLN 1742 HB2 0.03 -0.03 0.10 -0.04 2.15 2.21 2d4qB1 GLN 1742 HB3 0.03 -0.00 -0.09 -0.04 2.02 1.91 2d4qB1 GLN 1742 HG2 0.04 -0.04 -0.19 -0.04 2.40 2.18 2d4qB1 GLN 1742 HG3 0.05 -0.02 -0.36 -0.04 2.39 2.02 2d4qB1 GLN 1742 HE21 0.04 0.16 -0.15 -0.04 6.97 6.97 2d4qB1 GLN 1742 HE22 0.04 -0.02 -0.13 -0.04 7.69 7.53 2d4qB1 VAL 1743 H 0.12 0.71 0.28 -0.55 8.24 8.80 2d4qB1 VAL 1743 HA 0.04 0.32 1.15 -0.75 4.13 4.89 2d4qB1 VAL 1743 HB -0.00 0.02 0.02 -0.04 2.12 2.11 2d4qB1 VAL 1743 HG13 0.36 0.01 -0.13 -0.04 0.97 1.17 2d4qB1 VAL 1743 HG23 0.27 -0.03 -0.09 -0.04 0.95 1.05 2d4qB1 THR 1744 H 0.05 0.59 0.27 -0.55 8.28 8.64 2d4qB1 THR 1744 HA 0.06 0.25 1.05 -0.75 4.39 5.00 2d4qB1 THR 1744 HB 0.01 -0.09 0.10 -0.04 4.32 4.31 2d4qB1 THR 1744 HG23 -0.02 0.07 -0.12 -0.04 1.22 1.11 2d4qB1 SER 1745 H 0.11 0.54 0.31 -0.55 8.46 8.87 2d4qB1 SER 1745 HA 0.11 0.12 0.61 -0.75 4.49 4.57 2d4qB1 SER 1745 HB2 0.24 -0.09 0.25 -0.04 3.95 4.31 2d4qB1 SER 1745 HB3 0.16 0.06 0.22 -0.04 3.93 4.33 2d4qB1 ALA 1746 H 0.11 0.57 0.22 -0.55 8.40 8.75 2d4qB1 ALA 1746 HA -0.08 0.17 0.75 -0.75 4.34 4.43 2d4qB1 ALA 1746 HB3 0.05 -0.02 -0.01 -0.04 1.41 1.38 2d4qB1 GLU 1747 H 0.22 0.12 -0.11 -0.55 8.60 8.28 2d4qB1 GLU 1747 HA 0.24 0.15 0.78 -0.75 4.29 4.70 2d4qB1 GLU 1747 HB2 0.09 -0.04 -0.05 -0.04 2.09 2.06 2d4qB1 GLU 1747 HB3 0.08 -0.02 0.08 -0.04 1.99 2.08 2d4qB1 GLU 1747 HG2 0.02 0.23 -0.00 -0.04 2.34 2.54 2d4qB1 GLU 1747 HG3 0.05 -0.02 0.12 -0.04 2.34 2.44 2d4qB1 ARG 1748 H -0.08 0.10 0.07 -0.55 8.46 8.00 2d4qB1 ARG 1748 HA -0.33 0.25 0.49 -0.75 4.34 3.99 2d4qB1 ARG 1748 HB2 -0.22 -0.02 0.05 -0.04 1.90 1.67 2d4qB1 ARG 1748 HB3 -0.30 0.01 -0.03 -0.04 1.80 1.44 2d4qB1 ARG 1748 HG2 -1.11 -0.05 -0.34 -0.04 1.67 0.13 2d4qB1 ARG 1748 HG3 -0.99 -0.03 -0.14 -0.04 1.67 0.47 2d4qB1 ARG 1748 HD2 -0.22 -0.01 -0.06 -0.04 3.22 2.89 2d4qB1 ARG 1748 HD3 -0.30 0.02 -0.19 -0.04 3.22 2.71 2d4qB1 THR 1749 H -0.17 0.55 0.39 -0.55 8.28 8.51 2d4qB1 THR 1749 HA -0.07 0.18 0.72 -0.75 4.39 4.46 2d4qB1 THR 1749 HB -0.08 0.15 -0.08 -0.04 4.32 4.27 2d4qB1 THR 1749 HG23 -0.03 -0.00 0.07 -0.04 1.22 1.21 2d4qB1 LYS 1750 H -0.09 0.17 0.13 -0.55 8.42 8.08 2d4qB1 LYS 1750 HA -0.17 0.45 0.63 -0.75 4.32 4.48 2d4qB1 LYS 1750 HB2 -0.07 0.01 0.02 -0.04 1.87 1.78 2d4qB1 LYS 1750 HB3 -0.08 -0.09 -0.18 -0.04 1.79 1.39 2d4qB1 LYS 1750 HG2 -0.08 -0.06 -0.19 -0.04 1.46 1.09 2d4qB1 LYS 1750 HG3 -0.06 0.04 -0.12 -0.04 1.46 1.27 2d4qB1 LYS 1750 HD2 -0.08 0.01 -0.52 -0.04 1.69 1.06 2d4qB1 LYS 1750 HD3 -0.12 0.01 -0.71 -0.04 1.68 0.82 2d4qB1 LYS 1750 HE2 -0.07 -0.04 -0.18 -0.04 2.99 2.66 2d4qB1 LYS 1750 HE3 -0.05 0.02 -0.12 -0.04 2.99 2.79 2d4qB1 VAL 1751 H -0.25 0.36 0.21 -0.55 8.24 8.01 2d4qB1 VAL 1751 HA -0.08 0.26 1.04 -0.75 4.13 4.60 2d4qB1 VAL 1751 HB -0.51 -0.01 0.01 -0.04 2.12 1.57 2d4qB1 VAL 1751 HG13 0.15 0.01 -0.20 -0.04 0.97 0.89 2d4qB1 VAL 1751 HG23 -0.11 -0.01 -0.24 -0.04 0.95 0.54 2d4qB1 LEU 1752 H -0.08 0.02 -0.02 -0.55 8.37 7.75 2d4qB1 LEU 1752 HA 0.01 0.29 0.81 -0.75 4.35 4.70 2d4qB1 LEU 1752 HB2 0.20 -0.08 0.06 -0.04 1.64 1.78 2d4qB1 LEU 1752 HB3 0.07 0.11 0.18 -0.04 1.64 1.95 2d4qB1 LEU 1752 HG 0.09 0.01 -0.28 -0.04 1.64 1.41 2d4qB1 LEU 1752 HD13 0.10 -0.01 -0.05 -0.04 0.93 0.93 2d4qB1 LEU 1752 HD23 0.01 0.03 -0.02 -0.04 0.89 0.87 2d4qB1 GLY 1753 H -0.04 0.16 -0.27 -0.55 8.43 7.72 2d4qB1 GLY 1753 HA2 -0.04 0.01 0.24 -0.51 4.01 3.72 2d4qB1 GLY 1753 HA3 -0.02 0.24 0.47 -0.51 4.01 4.20 2d4qB1 GLN 1754 H -0.09 -0.25 -0.46 -0.55 8.47 7.12 2d4qB1 GLN 1754 HA -0.08 0.28 0.97 -0.75 4.36 4.77 2d4qB1 GLN 1754 HB2 -0.13 -0.14 -0.03 -0.04 2.15 1.81 2d4qB1 GLN 1754 HB3 -0.11 0.07 -0.04 -0.04 2.02 1.89 2d4qB1 GLN 1754 HG2 0.02 0.05 -0.06 -0.04 2.40 2.36 2d4qB1 GLN 1754 HG3 0.06 0.11 -0.21 -0.04 2.39 2.30 2d4qB1 GLN 1754 HE21 0.16 0.49 0.08 -0.04 6.97 7.65 2d4qB1 GLN 1754 HE22 0.22 -0.01 0.01 -0.04 7.69 7.87 2d4qB1 SER 1755 H -0.13 0.20 0.15 -0.55 8.46 8.14 2d4qB1 SER 1755 HA -0.21 0.27 0.61 -0.75 4.49 4.40 2d4qB1 SER 1755 HB2 -0.13 0.00 0.16 -0.04 3.95 3.95 2d4qB1 SER 1755 HB3 -0.20 -0.02 -0.04 -0.04 3.93 3.63 2d4qB1 VAL 1756 H -0.29 0.84 0.42 -0.55 8.24 8.66 2d4qB1 VAL 1756 HA -0.31 0.16 0.76 -0.75 4.13 3.99 2d4qB1 VAL 1756 HB -0.15 -0.00 -0.05 -0.04 2.12 1.87 2d4qB1 VAL 1756 HG13 -0.89 -0.00 -0.46 -0.04 0.97 -0.43 2d4qB1 VAL 1756 HG23 -0.36 0.00 -0.30 -0.04 0.95 0.25 2d4qB1 PHE 1757 H 0.02 0.16 0.10 -0.55 8.34 8.06 2d4qB1 PHE 1757 HA -0.01 0.17 0.77 -0.75 4.62 4.80 2d4qB1 PHE 1757 HB2 0.01 -0.03 0.16 -0.04 3.15 3.25 2d4qB1 PHE 1757 HB3 0.01 0.14 0.01 -0.04 3.06 3.19 2d4qB1 PHE 1757 HD2 0.01 0.03 -0.19 -0.04 7.28 7.09 2d4qB1 PHE 1757 HE2 0.01 0.01 -0.35 -0.04 7.38 7.01 2d4qB1 PHE 1757 HZ 0.01 0.00 -0.10 -0.04 7.32 7.20 2d4qB1 LEU 1758 H 0.13 0.16 0.16 -0.55 8.37 8.27 2d4qB1 LEU 1758 HA 0.07 0.24 0.58 -0.75 4.35 4.49 2d4qB1 LEU 1758 HB2 0.07 -0.02 0.08 -0.04 1.64 1.74 2d4qB1 LEU 1758 HB3 0.06 -0.14 -0.07 -0.04 1.64 1.46 2d4qB1 LEU 1758 HG 0.01 0.07 -0.14 -0.04 1.64 1.54 2d4qB1 LEU 1758 HD13 0.03 -0.02 -0.14 -0.04 0.93 0.76 2d4qB1 LEU 1758 HD23 0.01 -0.00 -0.41 -0.04 0.89 0.46 2d4qB1 ASN 1759 H 0.05 0.64 0.24 -0.55 8.53 8.92 2d4qB1 ASN 1759 HA 0.05 0.24 1.04 -0.75 4.76 5.34 2d4qB1 ASN 1759 HB2 0.02 0.04 -0.17 -0.04 2.88 2.72 2d4qB1 ASN 1759 HB3 -0.00 -0.02 0.09 -0.04 2.79 2.81 2d4qB1 ASN 1759 HD21 0.01 0.02 -0.17 -0.04 7.03 6.85 2d4qB1 ASN 1759 HD22 -0.01 -0.05 -0.08 -0.04 7.74 7.55 2d4qB1 ASP 1760 H 0.06 0.63 0.25 -0.55 8.40 8.79 2d4qB1 ASP 1760 HA -0.09 0.02 0.78 -0.75 4.63 4.59 2d4qB1 ASP 1760 HB2 0.14 0.10 0.22 -0.04 2.71 3.13 2d4qB1 ASP 1760 HB3 -0.13 0.06 0.03 -0.04 2.70 2.61 2d4qB1 ILE 1761 H -0.30 0.15 0.25 -0.55 8.25 7.80 2d4qB1 ILE 1761 HA -0.14 0.30 1.14 -0.75 4.18 4.72 2d4qB1 ILE 1761 HB -0.01 -0.08 0.13 -0.04 1.89 1.89 2d4qB1 ILE 1761 HG12 0.01 0.06 -0.25 -0.04 1.49 1.26 2d4qB1 ILE 1761 HG13 -0.03 0.03 -0.35 -0.04 1.21 0.82 2d4qB1 ILE 1761 HG23 0.07 0.01 -0.19 -0.04 0.93 0.77 2d4qB1 ILE 1761 HD13 0.06 -0.05 -0.02 -0.04 0.88 0.83 2d4qB1 TYR 1762 H 0.05 0.87 0.32 -0.55 8.29 8.98 2d4qB1 TYR 1762 HA -0.00 0.13 0.98 -0.75 4.56 4.91 2d4qB1 TYR 1762 HB2 0.04 -0.03 0.12 -0.04 3.06 3.15 2d4qB1 TYR 1762 HB3 0.02 0.04 -0.02 -0.04 2.98 2.98 2d4qB1 TYR 1762 HD2 0.04 0.07 -0.10 -0.04 7.15 7.13 2d4qB1 TYR 1762 HE2 0.08 -0.00 -0.10 -0.04 6.85 6.78 2d4qB1 TYR 1763 H -0.06 0.16 0.11 -0.55 8.29 7.95 2d4qB1 TYR 1763 HA -0.14 0.20 0.63 -0.75 4.56 4.49 2d4qB1 TYR 1763 HB2 -0.19 -0.04 0.11 -0.04 3.06 2.90 2d4qB1 TYR 1763 HB3 -0.28 -0.00 0.11 -0.04 2.98 2.77 2d4qB1 TYR 1763 HD2 -0.22 -0.02 -0.07 -0.04 7.15 6.80 2d4qB1 TYR 1763 HE2 -0.27 0.01 -0.07 -0.04 6.85 6.48 2d4qB1 ALA 1764 H -0.14 0.71 0.26 -0.55 8.40 8.67 2d4qB1 ALA 1764 HA -0.14 0.04 0.35 -0.75 4.34 3.84 2d4qB1 ALA 1764 HB3 -0.25 0.02 0.02 -0.04 1.41 1.16 2d4qB1 SER 1765 H -0.73 0.05 -0.35 -0.55 8.46 6.88 2d4qB1 SER 1765 HA -1.98 0.16 0.35 -0.75 4.49 2.26 2d4qB1 SER 1765 HB2 -0.50 0.05 0.08 -0.04 3.95 3.54 2d4qB1 SER 1765 HB3 -1.01 0.01 0.06 -0.04 3.93 2.94 2d4qB1 GLU 1766 H -0.18 0.66 -0.39 -0.55 8.60 8.14 2d4qB1 GLU 1766 HA -0.05 0.18 0.89 -0.75 4.29 4.55 2d4qB1 GLU 1766 HB2 0.05 0.07 0.03 -0.04 2.09 2.20 2d4qB1 GLU 1766 HB3 0.04 -0.09 0.19 -0.04 1.99 2.09 2d4qB1 GLU 1766 HG2 0.02 0.04 0.00 -0.04 2.34 2.36 2d4qB1 GLU 1766 HG3 0.02 -0.06 -0.06 -0.04 2.34 2.19 2d4qB1 ILE 1767 H -0.13 0.42 -0.18 -0.55 8.25 7.80 2d4qB1 ILE 1767 HA -0.01 0.11 0.82 -0.75 4.18 4.34 2d4qB1 ILE 1767 HB -0.04 0.14 0.19 -0.04 1.89 2.15 2d4qB1 ILE 1767 HG12 0.01 -0.04 -0.11 -0.04 1.49 1.31 2d4qB1 ILE 1767 HG13 0.00 0.07 -0.15 -0.04 1.21 1.09 2d4qB1 ILE 1767 HG23 0.02 -0.02 -0.16 -0.04 0.93 0.73 2d4qB1 ILE 1767 HD13 0.03 -0.02 -0.09 -0.04 0.88 0.76 2d4qB1 GLU 1768 H -0.00 0.41 0.28 -0.55 8.60 8.74 2d4qB1 GLU 1768 HA 0.03 0.13 0.49 -0.75 4.29 4.18 2d4qB1 GLU 1768 HB2 0.01 -0.03 -0.07 -0.04 2.09 1.96 2d4qB1 GLU 1768 HB3 0.02 -0.02 -0.01 -0.04 1.99 1.94 2d4qB1 GLU 1768 HG2 0.02 0.06 -0.11 -0.04 2.34 2.27 2d4qB1 GLU 1768 HG3 0.01 0.05 -0.05 -0.04 2.34 2.31 2d4qB1 GLU 1769 H 0.02 0.28 0.13 -0.55 8.60 8.48 2d4qB1 GLU 1769 HA 0.03 0.22 0.68 -0.75 4.29 4.47 2d4qB1 GLU 1769 HB2 0.02 -0.13 -0.07 -0.04 2.09 1.87 2d4qB1 GLU 1769 HB3 0.03 0.03 -0.02 -0.04 1.99 1.98 2d4qB1 GLU 1769 HG2 0.02 0.27 -0.22 -0.04 2.34 2.37 2d4qB1 GLU 1769 HG3 0.02 -0.12 -0.42 -0.04 2.34 1.77 2d4qB1 ILE 1770 H 0.04 0.29 0.10 -0.55 8.25 8.13 2d4qB1 ILE 1770 HA 0.10 0.25 0.97 -0.75 4.18 4.75 2d4qB1 ILE 1770 HB 0.03 0.00 0.12 -0.04 1.89 2.01 2d4qB1 ILE 1770 HG12 0.05 0.03 -0.15 -0.04 1.49 1.38 2d4qB1 ILE 1770 HG13 0.04 -0.09 -0.45 -0.04 1.21 0.67 2d4qB1 ILE 1770 HG23 0.02 0.00 -0.09 -0.04 0.93 0.82 2d4qB1 ILE 1770 HD13 0.02 0.01 -0.18 -0.04 0.88 0.69 2d4qB1 CYS 1771 H 0.13 0.57 0.22 -0.55 8.50 8.88 2d4qB1 CYS 1771 HA 0.05 0.23 1.07 -0.75 4.58 5.18 2d4qB1 CYS 1771 HB2 0.06 -0.09 -0.03 -0.04 2.97 2.86 2d4qB1 CYS 1771 HB3 0.04 0.08 -0.04 -0.04 2.97 3.00 2d4qB1 LEU 1772 H 0.05 0.25 0.11 -0.55 8.37 8.23 2d4qB1 LEU 1772 HA 0.13 0.10 0.87 -0.75 4.35 4.69 2d4qB1 LEU 1772 HB2 0.02 -0.01 0.02 -0.04 1.64 1.62 2d4qB1 LEU 1772 HB3 0.03 0.03 0.15 -0.04 1.64 1.80 2d4qB1 LEU 1772 HG 0.03 0.01 -0.38 -0.04 1.64 1.26 2d4qB1 LEU 1772 HD13 0.04 0.03 -0.15 -0.04 0.93 0.81 2d4qB1 LEU 1772 HD23 0.00 -0.01 -0.09 -0.04 0.89 0.75 2d4qB1 VAL 1773 H 0.10 0.43 0.31 -0.55 8.24 8.53 2d4qB1 VAL 1773 HA 0.03 0.09 0.59 -0.75 4.13 4.09 2d4qB1 VAL 1773 HB 0.04 0.01 0.09 -0.04 2.12 2.22 2d4qB1 VAL 1773 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.83 2d4qB1 VAL 1773 HG23 0.02 -0.00 -0.13 -0.04 0.95 0.80 2d4qB1 ASP 1774 H 0.06 0.40 0.28 -0.55 8.40 8.59 2d4qB1 ASP 1774 HA 0.03 0.22 0.46 -0.75 4.63 4.59 2d4qB1 ASP 1774 HB2 0.02 -0.14 0.21 -0.04 2.71 2.76 2d4qB1 ASP 1774 HB3 0.02 0.21 0.01 -0.04 2.70 2.90 2d4qB1 GLU 1775 H 0.02 0.22 0.15 -0.55 8.60 8.45 2d4qB1 GLU 1775 HA 0.02 0.01 0.40 -0.75 4.29 3.98 2d4qB1 ASN 1776 H 0.04 0.01 -0.37 -0.55 8.53 7.66 2d4qB1 ASN 1776 HA 0.08 0.34 1.20 -0.75 4.76 5.63 2d4qB1 ASN 1776 HB2 0.04 -0.10 0.18 -0.04 2.88 2.96 2d4qB1 ASN 1776 HB3 0.03 0.05 -0.01 -0.04 2.79 2.82 2d4qB1 ASN 1776 HD21 0.02 0.02 -0.05 -0.04 7.03 6.97 2d4qB1 ASN 1776 HD22 0.03 0.02 -0.12 -0.04 7.74 7.63 2d4qB1 GLN 1777 H 0.09 0.41 -0.03 -0.55 8.47 8.40 2d4qB1 GLN 1777 HA 0.11 0.34 0.91 -0.75 4.36 4.96 2d4qB1 GLN 1777 HB2 0.04 0.04 -0.18 -0.04 2.15 2.00 2d4qB1 GLN 1777 HB3 0.04 -0.16 0.06 -0.04 2.02 1.93 2d4qB1 GLN 1777 HG2 -0.01 -0.04 -0.14 -0.04 2.40 2.18 2d4qB1 GLN 1777 HG3 -0.01 0.26 0.10 -0.04 2.39 2.70 2d4qB1 GLN 1777 HE21 -0.02 0.01 -0.08 -0.04 6.97 6.85 2d4qB1 GLN 1777 HE22 -0.02 -0.02 -0.10 -0.04 7.69 7.50 2d4qB1 PHE 1778 H 0.02 0.60 0.38 -0.55 8.34 8.78 2d4qB1 PHE 1778 HA 0.02 0.05 0.95 -0.75 4.62 4.88 2d4qB1 PHE 1778 HB2 0.01 0.20 0.22 -0.04 3.15 3.54 2d4qB1 PHE 1778 HB3 0.00 -0.09 -0.11 -0.04 3.06 2.82 2d4qB1 PHE 1778 HD2 0.03 0.06 -0.14 -0.04 7.28 7.18 2d4qB1 PHE 1778 HE2 -0.07 0.00 -0.20 -0.04 7.38 7.07 2d4qB1 PHE 1778 HZ -0.32 0.00 -0.18 -0.04 7.32 6.78 2d4qB1 THR 1779 H 0.18 0.59 0.41 -0.55 8.28 8.92 2d4qB1 THR 1779 HA -0.27 0.31 1.11 -0.75 4.39 4.79 2d4qB1 THR 1779 HB -0.10 0.06 0.05 -0.04 4.32 4.30 2d4qB1 THR 1779 HG23 -0.08 -0.02 -0.19 -0.04 1.22 0.89 2d4qB1 LEU 1780 H -0.09 0.55 0.36 -0.55 8.37 8.64 2d4qB1 LEU 1780 HA 0.08 0.34 1.00 -0.75 4.35 5.02 2d4qB1 LEU 1780 HB2 0.10 -0.04 0.05 -0.04 1.64 1.70 2d4qB1 LEU 1780 HB3 -0.04 -0.00 -0.06 -0.04 1.64 1.50 2d4qB1 LEU 1780 HG 0.08 0.05 -0.02 -0.04 1.64 1.71 2d4qB1 LEU 1780 HD13 0.38 0.01 -0.05 -0.04 0.93 1.22 2d4qB1 LEU 1780 HD23 0.19 -0.02 -0.12 -0.04 0.89 0.90 2d4qB1 THR 1781 H 0.01 0.55 0.28 -0.55 8.28 8.57 2d4qB1 THR 1781 HA -0.04 0.13 0.84 -0.75 4.39 4.57 2d4qB1 THR 1781 HB 0.00 -0.11 0.12 -0.04 4.32 4.29 2d4qB1 THR 1781 HG23 -0.01 0.03 -0.14 -0.04 1.22 1.06 2d4qB1 ILE 1782 H -0.04 0.28 0.12 -0.55 8.25 8.06 2d4qB1 ILE 1782 HA -0.01 0.29 1.06 -0.75 4.18 4.76 2d4qB1 ILE 1782 HB -0.01 -0.00 0.07 -0.04 1.89 1.90 2d4qB1 ILE 1782 HG12 -0.17 -0.02 -0.22 -0.04 1.49 1.04 2d4qB1 ILE 1782 HG13 -0.38 -0.03 -0.07 -0.04 1.21 0.69 2d4qB1 ILE 1782 HG23 0.12 0.06 -0.06 -0.04 0.93 1.01 2d4qB1 ILE 1782 HD13 -0.15 0.02 -0.20 -0.04 0.88 0.51 2d4qB1 ALA 1783 H 0.01 0.63 0.33 -0.55 8.40 8.82 2d4qB1 ALA 1783 HA 0.01 -0.03 0.40 -0.75 4.34 3.96 2d4qB1 ALA 1783 HB3 0.01 0.01 0.14 -0.04 1.41 1.53 2d4qB1 ASN 1784 H 0.01 0.11 0.18 -0.55 8.53 8.28 2d4qB1 ASN 1784 HA 0.00 -0.01 0.32 -0.75 4.76 4.32 2d4qB1 ASN 1784 HB2 -0.01 0.21 -0.04 -0.04 2.88 3.00 2d4qB1 ASN 1784 HB3 -0.01 -0.05 0.21 -0.04 2.79 2.90 2d4qB1 ASN 1784 HD21 -0.00 0.02 -0.05 -0.04 7.03 6.95 2d4qB1 ASN 1784 HD22 -0.02 0.05 -0.15 -0.04 7.74 7.58 2d4qB1 GLN 1785 H 0.01 0.45 -0.22 -0.55 8.47 8.16 2d4qB1 GLN 1785 HA 0.01 0.04 0.84 -0.75 4.36 4.50 2d4qB1 GLN 1785 HB2 0.01 0.11 0.05 -0.04 2.15 2.28 2d4qB1 GLN 1785 HB3 0.01 0.01 0.05 -0.04 2.02 2.05 2d4qB1 GLN 1785 HG2 0.04 -0.02 0.06 -0.04 2.40 2.43 2d4qB1 GLN 1785 HG3 0.03 0.11 -0.40 -0.04 2.39 2.09 2d4qB1 GLN 1785 HE21 0.21 -0.08 -0.02 -0.04 6.97 7.05 2d4qB1 GLN 1785 HE22 0.06 0.05 -0.04 -0.04 7.69 7.73 2d4qB1 GLY 1786 H 0.00 0.14 0.07 -0.55 8.43 8.10 2d4qB1 GLY 1786 HA2 -0.00 0.06 0.38 -0.51 4.01 3.94 2d4qB1 GLY 1786 HA3 -0.00 0.00 0.31 -0.51 4.01 3.81 2d4qB1 THR 1787 H -0.01 0.03 -0.16 -0.55 8.28 7.58 2d4qB1 THR 1787 HA -0.03 0.22 0.92 -0.75 4.39 4.75 2d4qB1 THR 1787 HB -0.03 -0.03 0.06 -0.04 4.32 4.28 2d4qB1 THR 1787 HG23 -0.05 0.06 -0.01 -0.04 1.22 1.18 2d4qB1 PRO 1788 HA -0.07 0.12 0.53 -0.51 4.44 4.50 2d4qB1 PRO 1788 HB2 -0.09 -0.02 -0.10 -0.04 2.28 2.02 2d4qB1 PRO 1788 HB3 -0.07 -0.01 -0.05 -0.04 2.02 1.86 2d4qB1 PRO 1788 HG2 -0.04 0.01 0.01 -0.04 2.03 1.98 2d4qB1 PRO 1788 HG3 -0.03 0.05 0.01 -0.04 2.03 2.01 2d4qB1 PRO 1788 HD2 -0.05 0.06 0.17 -0.04 3.68 3.82 2d4qB1 PRO 1788 HD3 -0.03 0.25 0.30 -0.04 3.65 4.13 2d4qB1 LEU 1789 H -0.15 0.59 0.39 -0.55 8.37 8.65 2d4qB1 LEU 1789 HA -0.30 0.13 0.75 -0.75 4.35 4.18 2d4qB1 LEU 1789 HB2 -0.19 0.08 0.26 -0.04 1.64 1.74 2d4qB1 LEU 1789 HB3 -0.40 -0.04 0.00 -0.04 1.64 1.16 2d4qB1 LEU 1789 HG -0.11 -0.03 -0.01 -0.04 1.64 1.45 2d4qB1 LEU 1789 HD13 -0.08 0.02 -0.03 -0.04 0.93 0.80 2d4qB1 LEU 1789 HD23 -0.50 -0.01 -0.05 -0.04 0.89 0.29 2d4qB1 THR 1790 H -0.49 0.30 0.20 -0.55 8.28 7.74 2d4qB1 THR 1790 HA -0.48 0.26 1.28 -0.75 4.39 4.70 2d4qB1 THR 1790 HB -0.19 -0.00 0.01 -0.04 4.32 4.10 2d4qB1 THR 1790 HG23 -0.18 0.03 -0.15 -0.04 1.22 0.89 2d4qB1 PHE 1791 H -0.43 0.72 0.42 -0.55 8.34 8.49 2d4qB1 PHE 1791 HA -0.14 0.30 1.24 -0.75 4.62 5.27 2d4qB1 PHE 1791 HB2 -0.64 -0.06 -0.06 -0.04 3.15 2.35 2d4qB1 PHE 1791 HB3 -0.09 -0.01 -0.03 -0.04 3.06 2.89 2d4qB1 PHE 1791 HD2 -0.66 0.02 -0.23 -0.04 7.28 6.38 2d4qB1 PHE 1791 HE2 -0.10 0.01 -0.15 -0.04 7.38 7.09 2d4qB1 PHE 1791 HZ -0.05 -0.00 -0.12 -0.04 7.32 7.11 2d4qB1 MET 1792 H 0.16 0.50 0.41 -0.55 8.47 9.00 2d4qB1 MET 1792 HA 0.11 0.30 1.17 -0.75 4.52 5.34 2d4qB1 MET 1792 HB2 0.06 -0.04 0.17 -0.04 2.15 2.30 2d4qB1 MET 1792 HB3 0.05 0.03 0.12 -0.04 2.03 2.19 2d4qB1 MET 1792 HG2 0.03 0.06 0.06 -0.04 2.63 2.73 2d4qB1 MET 1792 HG3 0.00 -0.05 -0.20 -0.04 2.56 2.28 2d4qB1 MET 1792 HE3 0.02 0.02 -0.03 -0.04 2.10 2.06 2d4qB1 HIS 1793 H 0.15 0.58 0.24 -0.55 8.41 8.83 2d4qB1 HIS 1793 HA 0.06 0.19 0.59 -0.75 4.63 4.71 2d4qB1 HIS 1793 HB2 0.08 0.14 -0.26 -0.04 3.26 3.19 2d4qB1 HIS 1793 HB3 0.05 -0.10 -0.21 -0.04 3.20 2.90 2d4qB1 HIS 1793 HD2 0.08 0.02 -0.24 -0.04 6.97 6.79 2d4qB1 HIS 1793 HE1 0.17 0.03 0.01 -0.04 7.75 7.90 2d4qB1 GLN 1794 H -0.56 0.26 0.17 -0.55 8.47 7.80 2d4qB1 GLN 1794 HA -0.01 0.10 0.53 -0.75 4.36 4.22 2d4qB1 GLN 1794 HB2 -0.13 0.01 0.12 -0.04 2.15 2.11 2d4qB1 GLN 1794 HB3 -0.02 0.02 0.11 -0.04 2.02 2.09 2d4qB1 GLN 1794 HG2 -0.16 0.02 0.11 -0.04 2.40 2.34 2d4qB1 GLN 1794 HG3 -0.06 0.04 0.07 -0.04 2.39 2.39 2d4qB1 GLN 1794 HE21 -0.01 -0.00 0.02 -0.04 6.97 6.94 2d4qB1 GLN 1794 HE22 -0.01 0.01 0.06 -0.04 7.69 7.71 2d4qB1 GLU 1795 H 0.71 0.06 -0.29 -0.55 8.60 8.53 2d4qB1 GLU 1795 HA 0.07 0.26 0.95 -0.75 4.29 4.82 2d4qB1 GLU 1795 HB2 0.24 0.03 0.08 -0.04 2.09 2.41 2d4qB1 GLU 1795 HB3 0.09 -0.06 0.17 -0.04 1.99 2.15 2d4qB1 GLU 1795 HG2 0.10 0.08 -0.09 -0.04 2.34 2.39 2d4qB1 GLU 1795 HG3 0.15 -0.09 -0.24 -0.04 2.34 2.13 2d4qB1 CYS 1796 H 0.08 0.58 -0.13 -0.55 8.50 8.48 2d4qB1 CYS 1796 HA -0.15 0.01 0.30 -0.75 4.58 3.98 2d4qB1 CYS 1796 HB2 0.09 0.21 -0.18 -0.04 2.97 3.06 2d4qB1 CYS 1796 HB3 0.15 0.01 -0.22 -0.04 2.97 2.87 2d4qB1 GLU 1797 H -0.02 0.25 -0.12 -0.55 8.60 8.17 2d4qB1 GLU 1797 HA -0.07 0.08 0.45 -0.75 4.29 3.99 2d4qB1 GLU 1797 HB2 -0.02 0.04 0.05 -0.04 2.09 2.12 2d4qB1 GLU 1797 HB3 -0.01 0.02 0.08 -0.04 1.99 2.04 2d4qB1 GLU 1797 HG2 -0.00 0.04 -0.01 -0.04 2.34 2.32 2d4qB1 GLU 1797 HG3 -0.02 -0.08 -0.09 -0.04 2.34 2.12 2d4qB1 ALA 1798 H -0.08 0.16 -0.29 -0.55 8.40 7.64 2d4qB1 ALA 1798 HA -0.04 0.08 0.47 -0.75 4.34 4.10 2d4qB1 ALA 1798 HB3 0.04 0.04 0.07 -0.04 1.41 1.52 2d4qB1 ILE 1799 H -0.43 0.35 -0.22 -0.55 8.25 7.40 2d4qB1 ILE 1799 HA -0.69 0.07 0.40 -0.75 4.18 3.22 2d4qB1 ILE 1799 HB -0.76 0.05 0.07 -0.04 1.89 1.21 2d4qB1 ILE 1799 HG12 -2.86 0.02 -0.07 -0.04 1.49 -1.46 2d4qB1 ILE 1799 HG13 -1.14 0.21 -0.08 -0.04 1.21 0.16 2d4qB1 ILE 1799 HG23 -0.70 -0.00 -0.18 -0.04 0.93 0.00 2d4qB1 ILE 1799 HD13 -0.73 -0.02 -0.16 -0.04 0.88 -0.08 2d4qB1 VAL 1800 H -0.41 0.66 -0.07 -0.55 8.24 7.87 2d4qB1 VAL 1800 HA -0.37 0.01 0.36 -0.75 4.13 3.37 2d4qB1 VAL 1800 HB -0.17 0.07 0.15 -0.04 2.12 2.14 2d4qB1 VAL 1800 HG13 -0.06 -0.01 -0.21 -0.04 0.97 0.66 2d4qB1 VAL 1800 HG23 -0.28 -0.01 -0.08 -0.04 0.95 0.54 2d4qB1 GLN 1801 H -0.12 0.53 -0.25 -0.55 8.47 8.08 2d4qB1 GLN 1801 HA -0.02 0.01 0.37 -0.75 4.36 3.96 2d4qB1 GLN 1801 HB2 -0.03 0.12 0.15 -0.04 2.15 2.34 2d4qB1 GLN 1801 HB3 -0.01 -0.03 -0.02 -0.04 2.02 1.92 2d4qB1 GLN 1801 HG2 -0.04 0.32 0.12 -0.04 2.40 2.76 2d4qB1 GLN 1801 HG3 -0.02 -0.06 0.00 -0.04 2.39 2.27 2d4qB1 GLN 1801 HE21 -0.01 -0.00 -0.01 -0.04 6.97 6.91 2d4qB1 GLN 1801 HE22 -0.02 -0.02 -0.02 -0.04 7.69 7.60 2d4qB1 SER 1802 H -0.04 0.46 -0.22 -0.55 8.46 8.12 2d4qB1 SER 1802 HA 0.07 0.00 0.39 -0.75 4.49 4.20 2d4qB1 SER 1802 HB2 0.02 0.17 0.22 -0.04 3.95 4.33 2d4qB1 SER 1802 HB3 0.08 -0.03 -0.04 -0.04 3.93 3.90 2d4qB1 ILE 1803 H -0.08 0.48 -0.16 -0.55 8.25 7.94 2d4qB1 ILE 1803 HA 0.01 0.03 0.43 -0.75 4.18 3.90 2d4qB1 ILE 1803 HB -0.10 0.06 0.08 -0.04 1.89 1.88 2d4qB1 ILE 1803 HG12 -0.02 -0.03 -0.07 -0.04 1.49 1.33 2d4qB1 ILE 1803 HG13 -0.15 0.27 0.03 -0.04 1.21 1.32 2d4qB1 ILE 1803 HG23 0.02 -0.01 -0.07 -0.04 0.93 0.82 2d4qB1 ILE 1803 HD13 -0.10 -0.03 -0.12 -0.04 0.88 0.58 2d4qB1 ILE 1804 H -0.01 0.66 -0.10 -0.55 8.25 8.26 2d4qB1 ILE 1804 HA 0.03 0.00 0.40 -0.75 4.18 3.86 2d4qB1 ILE 1804 HB 0.02 0.12 0.20 -0.04 1.89 2.19 2d4qB1 ILE 1804 HG12 0.02 -0.03 0.03 -0.04 1.49 1.48 2d4qB1 ILE 1804 HG13 -0.00 -0.00 0.04 -0.04 1.21 1.20 2d4qB1 ILE 1804 HG23 0.05 -0.01 -0.14 -0.04 0.93 0.78 2d4qB1 ILE 1804 HD13 -0.00 -0.02 -0.08 -0.04 0.88 0.74 2d4qB1 HIS 1805 H 0.13 0.68 -0.06 -0.55 8.41 8.61 2d4qB1 HIS 1805 HA 0.02 -0.02 0.36 -0.75 4.63 4.24 2d4qB1 HIS 1805 HB2 0.01 -0.01 0.10 -0.04 3.26 3.32 2d4qB1 HIS 1805 HB3 0.01 0.13 0.15 -0.04 3.20 3.45 2d4qB1 HIS 1805 HD2 0.01 0.03 -0.07 -0.04 6.97 6.89 2d4qB1 HIS 1805 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.70 2d4qB1 ILE 1806 H 0.06 0.52 -0.18 -0.55 8.25 8.11 2d4qB1 ILE 1806 HA -0.09 0.02 0.41 -0.75 4.18 3.76 2d4qB1 ILE 1806 HB 0.03 0.12 0.18 -0.04 1.89 2.18 2d4qB1 ILE 1806 HG12 0.03 0.33 0.06 -0.04 1.49 1.86 2d4qB1 ILE 1806 HG13 0.01 0.11 0.06 -0.04 1.21 1.35 2d4qB1 ILE 1806 HG23 0.02 -0.02 -0.20 -0.04 0.93 0.68 2d4qB1 ILE 1806 HD13 0.05 -0.05 -0.09 -0.04 0.88 0.75 2d4qB1 ARG 1807 H 0.03 0.69 -0.04 -0.55 8.46 8.58 2d4qB1 ARG 1807 HA 0.13 -0.00 0.50 -0.75 4.34 4.21 2d4qB1 ARG 1807 HB2 0.03 -0.02 0.12 -0.04 1.90 2.00 2d4qB1 ARG 1807 HB3 0.07 0.03 0.11 -0.04 1.80 1.97 2d4qB1 ARG 1807 HG2 0.20 -0.08 -0.03 -0.04 1.67 1.71 2d4qB1 ARG 1807 HG3 0.08 0.04 0.12 -0.04 1.67 1.86 2d4qB1 ARG 1807 HD2 0.08 0.13 0.05 -0.04 3.22 3.44 2d4qB1 ARG 1807 HD3 0.02 -0.06 0.04 -0.04 3.22 3.18 2d4qB1 THR 1808 H 0.03 0.66 -0.13 -0.55 8.28 8.30 2d4qB1 THR 1808 HA 0.07 -0.01 0.45 -0.75 4.39 4.14 2d4qB1 THR 1808 HB 0.01 0.13 0.17 -0.04 4.32 4.59 2d4qB1 THR 1808 HG23 0.02 -0.02 -0.12 -0.04 1.22 1.06 2d4qB1 ARG 1809 H -0.10 0.63 -0.05 -0.55 8.46 8.38 2d4qB1 ARG 1809 HA -0.06 -0.02 0.39 -0.75 4.34 3.90 2d4qB1 TRP 1810 H 0.19 0.38 -0.31 -0.55 7.97 7.69 2d4qB1 TRP 1810 HA -0.04 0.01 0.39 -0.75 4.62 4.22 2d4qB1 TRP 1810 HB2 -0.03 0.04 0.15 -0.04 3.23 3.35 2d4qB1 TRP 1810 HB3 -0.02 0.17 0.19 -0.04 3.23 3.53 2d4qB1 TRP 1810 HD1 -0.04 0.01 0.02 -0.04 7.22 7.17 2d4qB1 TRP 1810 HE1 -0.03 -0.02 -0.02 -0.04 10.20 10.09 2d4qB1 TRP 1810 HE3 0.00 0.09 -0.05 -0.04 7.59 7.59 2d4qB1 TRP 1810 HZ2 0.01 -0.02 -0.00 -0.04 7.44 7.38 2d4qB1 TRP 1810 HZ3 0.01 0.02 -0.01 -0.04 7.13 7.11 2d4qB1 TRP 1810 HH2 0.02 0.01 0.02 -0.04 7.19 7.20 2d4qB1 GLU 1811 H 0.26 0.67 0.08 -0.55 8.60 9.06 2d4qB1 GLU 1811 HA -0.48 -0.03 0.39 -0.75 4.29 3.43 2d4qB1 GLU 1811 HB2 0.05 0.07 0.18 -0.04 2.09 2.34 2d4qB1 GLU 1811 HB3 -0.03 -0.05 0.02 -0.04 1.99 1.89 2d4qB1 GLU 1811 HG2 0.21 -0.05 0.06 -0.04 2.34 2.52 2d4qB1 GLU 1811 HG3 0.41 0.12 0.10 -0.04 2.34 2.93 2d4qB1 LEU 1812 H -0.07 0.54 -0.30 -0.55 8.37 7.99 2d4qB1 LEU 1812 HA -0.10 -0.01 0.40 -0.75 4.35 3.90 2d4qB1 LEU 1812 HB2 -0.06 0.14 0.09 -0.04 1.64 1.77 2d4qB1 LEU 1812 HB3 -0.05 -0.09 0.12 -0.04 1.64 1.58 2d4qB1 LEU 1812 HG -0.02 0.20 0.05 -0.04 1.64 1.84 2d4qB1 LEU 1812 HD13 -0.01 -0.04 -0.02 -0.04 0.93 0.82 2d4qB1 LEU 1812 HD23 -0.03 -0.03 -0.01 -0.04 0.89 0.78 2d4qB1 SER 1813 H -0.28 0.62 -0.48 -0.55 8.46 7.77 2d4qB1 SER 1813 HA -0.14 0.11 0.89 -0.75 4.49 4.59 2d4qB1 SER 1813 HB2 -0.24 0.10 0.12 -0.04 3.95 3.89 2d4qB1 SER 1813 HB3 -0.14 -0.13 0.14 -0.04 3.93 3.75 2d4qB1 GLN 1814 H -0.41 0.36 -0.04 -0.55 8.47 7.83 2d4qB1 GLN 1814 HA -0.34 0.04 0.56 -0.75 4.36 3.87 2d4qB1 GLN 1814 HB2 -0.42 0.09 0.14 -0.04 2.15 1.91 2d4qB1 GLN 1814 HB3 -0.34 -0.01 0.12 -0.04 2.02 1.74 2d4qB1 GLN 1814 HG2 -1.51 0.07 -0.01 -0.04 2.40 0.90 2d4qB1 GLN 1814 HG3 -1.39 -0.08 0.01 -0.04 2.39 0.89 2d4qB1 GLN 1814 HE21 -0.03 -0.06 -0.01 -0.04 6.97 6.83 2d4qB1 GLN 1814 HE22 -0.18 -0.02 0.02 -0.04 7.69 7.47 2d4qB1 PRO 1815 HA -0.08 -0.01 0.40 -0.51 4.44 4.24 2d4qB1 PRO 1815 HB2 -0.05 0.04 0.02 -0.04 2.28 2.25 2d4qB1 PRO 1815 HB3 -0.04 -0.03 0.09 -0.04 2.02 2.00 2d4qB1 PRO 1815 HG2 -0.04 -0.01 0.08 -0.04 2.03 2.03 2d4qB1 PRO 1815 HG3 -0.06 0.04 0.10 -0.04 2.03 2.07 2d4qB1 PRO 1815 HD2 -0.13 0.07 0.19 -0.04 3.68 3.78 2d4qB1 PRO 1815 HD3 -0.15 0.13 0.24 -0.04 3.65 3.82 2d4qB1 ASP 1816 H -0.05 0.02 0.07 -0.55 8.40 7.90 2d4qB1 ASP 1816 HA -0.05 0.17 0.18 -0.75 4.63 4.18 2d4qB1 ASP 1816 HB2 -0.03 -0.03 0.09 -0.04 2.71 2.70 2d4qB1 ASP 1816 HB3 -0.03 0.01 0.08 -0.04 2.70 2.71