============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. TYR 1 0.840 89.188 50.560 63.145 -99.200 -91.000 TYR 2 0.840 87.394 49.577 69.289 -99.200 -91.000 TYR 3 0.840 80.495 44.248 67.179 -99.200 -91.000 PHE 20 1.000 55.860 49.424 76.770 -99.200 -91.000 TYR 33 0.840 37.529 75.283 68.442 -99.200 -91.000 TRP 50 1.040 34.056 83.512 68.323 -99.200 -91.000 TRP6 50 1.020 35.498 82.932 70.110 -99.200 -91.000 PHE 61 1.000 43.340 69.584 84.823 -99.200 -91.000 TRP 79 1.040 53.057 70.085 71.138 -99.200 -91.000 TRP6 79 1.020 50.897 69.240 70.686 -99.200 -91.000 HIS 82 0.900 49.993 74.558 63.282 -99.200 -91.000 HIS 89 0.900 54.986 81.120 78.145 -99.200 -91.000 TYR 91 0.840 48.386 79.616 78.568 -99.200 -91.000 PHE 96 1.000 30.475 81.363 82.234 -99.200 -91.000 TRP 104 1.040 23.324 83.807 81.366 -99.200 -91.000 TRP6 104 1.020 23.939 85.384 79.708 -99.200 -91.000 TYR 108 0.840 23.069 82.290 74.438 -99.200 -91.000 HIS 115 0.900 25.411 79.903 71.764 -99.200 -91.000 PHE 132 1.000 45.464 99.357 69.778 -99.200 -91.000 PHE 134 1.000 43.384 105.343 79.381 -99.200 -91.000 TYR 144 0.840 52.401 103.038 86.276 -99.200 -91.000 PHE 148 1.000 40.317 95.048 80.500 -99.200 -91.000 PHE 152 1.000 44.431 82.418 73.107 -99.200 -91.000 TYR 155 0.840 34.724 69.610 73.655 -99.200 -91.000 HIS 157 0.900 35.155 63.815 73.834 -99.200 -91.000 TRP 162 1.040 32.150 73.699 74.113 -99.200 -91.000 TRP6 162 1.020 33.593 74.180 72.307 -99.200 -91.000 PHE 163 1.000 36.269 73.262 80.950 -99.200 -91.000 PHE 173 1.000 42.857 88.868 89.932 -99.200 -91.000 TYR 176 0.840 43.578 97.835 90.100 -99.200 -91.000 PHE 197 1.000 39.909 101.569 80.481 -99.200 -91.000 HIS 199 0.900 35.119 110.475 84.532 -99.200 -91.000 TRP 200 1.040 39.466 107.748 77.792 -99.200 -91.000 TRP6 200 1.020 39.263 105.840 76.411 -99.200 -91.000 TYR 202 0.840 28.723 107.553 81.384 -99.200 -91.000 TYR 204 0.840 37.086 106.607 72.701 -99.200 -91.000 PHE 239 1.000 29.566 94.811 75.130 -99.200 -91.000 PHE 252 1.000 32.176 104.833 87.548 -99.200 -91.000 HIS 256 0.900 35.311 108.417 88.988 -99.200 -91.000 HIS 257 0.900 37.806 111.735 94.839 -99.200 -91.000 TYR 275 0.840 18.798 114.748 78.707 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ia9A1 TYR 1551 HA 0.06 -0.03 0.13 -0.75 4.56 3.96 1ia9A1 TYR 1551 HB2 0.05 0.03 0.06 -0.04 3.06 3.15 1ia9A1 TYR 1551 HB3 0.08 0.04 0.08 -0.04 2.98 3.13 1ia9A1 TYR 1551 HD2 0.07 0.05 0.00 -0.04 7.15 7.23 1ia9A1 TYR 1551 HE2 0.03 0.02 0.01 -0.04 6.85 6.87 1ia9A1 TYR 1552 H -0.85 0.08 0.07 -0.55 8.29 7.04 1ia9A1 TYR 1552 HA -0.25 0.02 0.43 -0.75 4.56 4.00 1ia9A1 TYR 1552 HB2 -1.17 0.02 0.13 -0.04 3.06 2.00 1ia9A1 TYR 1552 HB3 -0.43 0.01 0.19 -0.04 2.98 2.70 1ia9A1 TYR 1552 HD2 -0.17 0.03 -0.01 -0.04 7.15 6.95 1ia9A1 TYR 1552 HE2 -0.07 -0.00 -0.01 -0.04 6.85 6.73 1ia9A1 TYR 1553 H -0.18 0.19 0.16 -0.55 8.29 7.91 1ia9A1 TYR 1553 HA -0.18 0.15 0.90 -0.75 4.56 4.68 1ia9A1 TYR 1553 HB2 -0.08 0.12 -0.01 -0.04 3.06 3.05 1ia9A1 TYR 1553 HB3 -0.13 -0.02 0.23 -0.04 2.98 3.02 1ia9A1 TYR 1553 HD2 -0.07 -0.01 0.02 -0.04 7.15 7.06 1ia9A1 TYR 1553 HE2 -0.04 -0.00 -0.12 -0.04 6.85 6.65 1ia9A1 SER 1554 H -0.43 0.18 -0.08 -0.55 8.46 7.59 1ia9A1 SER 1554 HA -0.52 0.13 0.30 -0.75 4.49 3.65 1ia9A1 SER 1554 HB2 -0.14 -0.01 0.19 -0.04 3.95 3.95 1ia9A1 SER 1554 HB3 -0.23 0.14 0.11 -0.04 3.93 3.91 1ia9A1 ALA 1555 H -0.19 0.16 0.21 -0.55 8.40 8.03 1ia9A1 ALA 1555 HA -0.25 0.21 0.64 -0.75 4.34 4.18 1ia9A1 ALA 1555 HB3 -0.11 0.04 0.11 -0.04 1.41 1.41 1ia9A1 VAL 1556 H -0.10 0.07 0.04 -0.55 8.24 7.70 1ia9A1 VAL 1556 HA -0.05 0.14 0.43 -0.75 4.13 3.89 1ia9A1 VAL 1556 HB -0.03 -0.06 0.09 -0.04 2.12 2.08 1ia9A1 VAL 1556 HG13 -0.01 0.04 -0.13 -0.04 0.97 0.83 1ia9A1 VAL 1556 HG23 -0.02 0.02 0.05 -0.04 0.95 0.95 1ia9A1 GLU 1557 H -0.12 -0.02 -0.36 -0.55 8.60 7.55 1ia9A1 GLU 1557 HA -0.00 0.12 0.37 -0.75 4.29 4.02 1ia9A1 GLU 1557 HB2 -0.14 0.07 -0.05 -0.04 2.09 1.94 1ia9A1 GLU 1557 HB3 0.11 0.09 -0.04 -0.04 1.99 2.12 1ia9A1 GLU 1557 HG2 0.04 0.08 -0.01 -0.04 2.34 2.41 1ia9A1 GLU 1557 HG3 -0.02 -0.16 -0.00 -0.04 2.34 2.13 1ia9A1 ARG 1558 H -0.37 0.35 -0.29 -0.55 8.46 7.59 1ia9A1 ARG 1558 HA 0.02 0.06 0.42 -0.75 4.34 4.08 1ia9A1 ARG 1558 HB2 -0.95 0.11 0.12 -0.04 1.90 1.14 1ia9A1 ARG 1558 HB3 -0.33 -0.01 0.20 -0.04 1.80 1.63 1ia9A1 ARG 1558 HG2 -0.07 -0.02 -0.21 -0.04 1.67 1.33 1ia9A1 ARG 1558 HG3 0.04 -0.03 0.05 -0.04 1.67 1.69 1ia9A1 ARG 1558 HD2 -0.07 0.03 0.02 -0.04 3.22 3.16 1ia9A1 ARG 1558 HD3 -0.14 -0.02 0.01 -0.04 3.22 3.03 1ia9A1 ASN 1559 H -0.11 0.73 -0.14 -0.55 8.53 8.47 1ia9A1 ASN 1559 HA -0.03 0.01 0.42 -0.75 4.76 4.40 1ia9A1 ASN 1559 HB2 -0.05 0.03 0.20 -0.04 2.88 3.02 1ia9A1 ASN 1559 HB3 -0.03 -0.03 0.00 -0.04 2.79 2.70 1ia9A1 ASN 1559 HD21 -0.05 -0.07 -0.05 -0.04 7.03 6.81 1ia9A1 ASN 1559 HD22 -0.05 -0.09 -0.14 -0.04 7.74 7.42 1ia9A1 ASN 1560 H -0.02 0.55 -0.16 -0.55 8.53 8.34 1ia9A1 ASN 1560 HA -0.00 0.05 0.46 -0.75 4.76 4.51 1ia9A1 ASN 1560 HB2 0.00 0.09 0.13 -0.04 2.88 3.05 1ia9A1 ASN 1560 HB3 0.01 -0.01 0.04 -0.04 2.79 2.78 1ia9A1 ASN 1560 HD21 -0.01 -0.07 -0.00 -0.04 7.03 6.91 1ia9A1 ASN 1560 HD22 -0.01 0.05 -0.03 -0.04 7.74 7.72 1ia9A1 LEU 1561 H 0.02 0.30 -0.46 -0.55 8.37 7.68 1ia9A1 LEU 1561 HA 0.03 0.08 0.58 -0.75 4.35 4.29 1ia9A1 LEU 1561 HB2 0.09 0.12 0.22 -0.04 1.64 2.04 1ia9A1 LEU 1561 HB3 0.06 -0.03 -0.04 -0.04 1.64 1.59 1ia9A1 LEU 1561 HG 0.09 0.04 0.00 -0.04 1.64 1.73 1ia9A1 LEU 1561 HD13 0.10 -0.02 -0.03 -0.04 0.93 0.94 1ia9A1 LEU 1561 HD23 0.02 -0.01 0.01 -0.04 0.89 0.88 1ia9A1 MET 1562 H 0.02 0.65 0.11 -0.55 8.47 8.70 1ia9A1 MET 1562 HA 0.01 0.02 0.42 -0.75 4.52 4.22 1ia9A1 MET 1562 HB2 0.01 0.19 0.18 -0.04 2.15 2.49 1ia9A1 MET 1562 HB3 0.00 -0.01 -0.03 -0.04 2.03 1.96 1ia9A1 MET 1562 HG2 0.01 -0.03 0.01 -0.04 2.63 2.58 1ia9A1 MET 1562 HG3 0.01 -0.02 0.04 -0.04 2.56 2.55 1ia9A1 MET 1562 HE3 0.08 0.01 0.01 -0.04 2.10 2.17 1ia9A1 ARG 1563 H 0.00 0.52 -0.27 -0.55 8.46 8.16 1ia9A1 ARG 1563 HA -0.00 -0.01 0.38 -0.75 4.34 3.95 1ia9A1 ARG 1563 HB2 -0.00 0.00 0.08 -0.04 1.90 1.94 1ia9A1 ARG 1563 HB3 0.00 0.09 0.05 -0.04 1.80 1.90 1ia9A1 ARG 1563 HG2 0.00 0.05 -0.26 -0.04 1.67 1.42 1ia9A1 ARG 1563 HG3 0.00 -0.04 -0.01 -0.04 1.67 1.59 1ia9A1 ARG 1563 HD2 -0.00 -0.06 -0.03 -0.04 3.22 3.09 1ia9A1 ARG 1563 HD3 0.00 0.03 -0.01 -0.04 3.22 3.20 1ia9A1 LEU 1564 H 0.00 0.35 -0.50 -0.55 8.37 7.68 1ia9A1 LEU 1564 HA -0.00 0.07 0.43 -0.75 4.35 4.10 1ia9A1 LEU 1564 HB2 0.00 0.21 0.13 -0.04 1.64 1.94 1ia9A1 LEU 1564 HB3 -0.01 -0.08 0.10 -0.04 1.64 1.61 1ia9A1 LEU 1564 HG 0.00 0.13 0.09 -0.04 1.64 1.82 1ia9A1 LEU 1564 HD13 0.00 -0.04 0.07 -0.04 0.93 0.92 1ia9A1 LEU 1564 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.84 1ia9A1 SER 1565 H 0.00 0.43 -0.41 -0.55 8.46 7.94 1ia9A1 SER 1565 HA -0.00 0.06 0.58 -0.75 4.49 4.38 1ia9A1 SER 1565 HB2 0.00 -0.09 0.11 -0.04 3.95 3.93 1ia9A1 SER 1565 HB3 0.00 -0.06 0.08 -0.04 3.93 3.91 1ia9A1 GLN 1566 H -0.00 0.36 -0.34 -0.55 8.47 7.94 1ia9A1 GLN 1566 HA 0.00 0.14 0.90 -0.75 4.36 4.64 1ia9A1 GLN 1566 HB2 0.00 -0.12 0.14 -0.04 2.15 2.13 1ia9A1 GLN 1566 HB3 0.00 -0.05 -0.03 -0.04 2.02 1.90 1ia9A1 GLN 1566 HG2 0.00 0.29 0.12 -0.04 2.40 2.77 1ia9A1 GLN 1566 HG3 0.00 0.08 -0.11 -0.04 2.39 2.32 1ia9A1 GLN 1566 HE21 -0.00 -0.08 -0.04 -0.04 6.97 6.80 1ia9A1 GLN 1566 HE22 -0.00 0.03 -0.00 -0.04 7.69 7.68 1ia9A1 SER 1567 H 0.00 0.04 0.12 -0.55 8.46 8.08 1ia9A1 SER 1567 HA 0.01 0.08 0.51 -0.75 4.49 4.34 1ia9A1 SER 1567 HB2 0.01 -0.05 0.14 -0.04 3.95 4.01 1ia9A1 SER 1567 HB3 0.02 0.02 -0.09 -0.04 3.93 3.84 1ia9A1 ILE 1568 H 0.02 0.21 0.21 -0.55 8.25 8.14 1ia9A1 ILE 1568 HA 0.02 0.13 0.77 -0.75 4.18 4.35 1ia9A1 ILE 1568 HB 0.01 -0.04 0.09 -0.04 1.89 1.92 1ia9A1 ILE 1568 HG12 0.01 -0.02 -0.11 -0.04 1.49 1.33 1ia9A1 ILE 1568 HG13 0.00 0.23 -0.16 -0.04 1.21 1.24 1ia9A1 ILE 1568 HG23 0.02 0.01 -0.05 -0.04 0.93 0.88 1ia9A1 ILE 1568 HD13 -0.00 -0.03 -0.11 -0.04 0.88 0.70 1ia9A1 PRO 1569 HA 0.06 -0.00 0.44 -0.51 4.44 4.43 1ia9A1 PRO 1569 HB2 0.02 0.01 -0.06 -0.04 2.28 2.21 1ia9A1 PRO 1569 HB3 0.02 0.01 0.06 -0.04 2.02 2.08 1ia9A1 PRO 1569 HG2 0.03 0.02 0.08 -0.04 2.03 2.12 1ia9A1 PRO 1569 HG3 0.02 0.02 0.06 -0.04 2.03 2.08 1ia9A1 PRO 1569 HD2 0.02 0.09 0.21 -0.04 3.68 3.97 1ia9A1 PRO 1569 HD3 0.02 0.14 0.13 -0.04 3.65 3.90 1ia9A1 PHE 1570 H 0.12 0.20 0.17 -0.55 8.34 8.27 1ia9A1 PHE 1570 HA -0.01 0.13 0.81 -0.75 4.62 4.80 1ia9A1 PHE 1570 HB2 -0.01 0.11 -0.07 -0.04 3.15 3.13 1ia9A1 PHE 1570 HB3 -0.01 -0.02 0.12 -0.04 3.06 3.11 1ia9A1 PHE 1570 HD2 -0.01 0.01 -0.02 -0.04 7.28 7.23 1ia9A1 PHE 1570 HE2 -0.01 -0.01 -0.06 -0.04 7.38 7.26 1ia9A1 PHE 1570 HZ -0.01 -0.02 -0.05 -0.04 7.32 7.20 1ia9A1 VAL 1571 H -0.30 0.22 -0.01 -0.55 8.24 7.60 1ia9A1 VAL 1571 HA -0.37 0.23 0.91 -0.75 4.13 4.15 1ia9A1 VAL 1571 HB -0.14 -0.03 0.09 -0.04 2.12 2.00 1ia9A1 VAL 1571 HG13 -0.14 0.00 -0.19 -0.04 0.97 0.60 1ia9A1 VAL 1571 HG23 -0.09 -0.01 -0.14 -0.04 0.95 0.66 1ia9A1 PRO 1572 HA -0.32 0.03 0.54 -0.51 4.44 4.18 1ia9A1 PRO 1572 HB2 -0.07 0.03 -0.02 -0.04 2.28 2.18 1ia9A1 PRO 1572 HB3 -0.11 0.01 0.05 -0.04 2.02 1.92 1ia9A1 PRO 1572 HG2 -0.16 0.03 0.14 -0.04 2.03 1.99 1ia9A1 PRO 1572 HG3 -0.10 0.03 0.05 -0.04 2.03 1.97 1ia9A1 PRO 1572 HD2 -0.37 0.12 0.18 -0.04 3.68 3.56 1ia9A1 PRO 1572 HD3 -1.08 0.12 -0.08 -0.04 3.65 2.57 1ia9A1 VAL 1573 H -0.09 0.18 0.22 -0.55 8.24 8.00 1ia9A1 VAL 1573 HA -0.07 0.17 0.85 -0.75 4.13 4.33 1ia9A1 VAL 1573 HB -0.05 -0.05 0.14 -0.04 2.12 2.11 1ia9A1 VAL 1573 HG13 -0.03 0.04 -0.13 -0.04 0.97 0.81 1ia9A1 VAL 1573 HG23 -0.07 0.01 -0.09 -0.04 0.95 0.76 1ia9A1 PRO 1574 HA -0.01 0.03 0.40 -0.51 4.44 4.36 1ia9A1 PRO 1574 HB2 -0.01 0.05 0.04 -0.04 2.28 2.32 1ia9A1 PRO 1574 HB3 -0.01 0.01 0.11 -0.04 2.02 2.09 1ia9A1 PRO 1574 HG2 -0.02 0.01 0.07 -0.04 2.03 2.05 1ia9A1 PRO 1574 HG3 -0.02 0.02 0.04 -0.04 2.03 2.03 1ia9A1 PRO 1574 HD2 -0.03 0.07 0.18 -0.04 3.68 3.86 1ia9A1 PRO 1574 HD3 -0.04 0.22 0.18 -0.04 3.65 3.97 1ia9A1 PRO 1575 HA -0.02 0.02 0.43 -0.51 4.44 4.37 1ia9A1 PRO 1575 HB2 -0.01 0.04 -0.05 -0.04 2.28 2.22 1ia9A1 PRO 1575 HB3 -0.03 -0.01 0.08 -0.04 2.02 2.03 1ia9A1 PRO 1575 HG2 -0.01 -0.00 0.06 -0.04 2.03 2.03 1ia9A1 PRO 1575 HG3 -0.02 0.05 0.09 -0.04 2.03 2.10 1ia9A1 PRO 1575 HD2 -0.00 0.08 0.17 -0.04 3.68 3.89 1ia9A1 PRO 1575 HD3 -0.01 0.09 0.21 -0.04 3.65 3.90 1ia9A1 ARG 1576 H -0.01 0.05 0.15 -0.55 8.46 8.10 1ia9A1 ARG 1576 HA 0.01 0.16 0.74 -0.75 4.34 4.49 1ia9A1 ARG 1576 HB2 -0.00 -0.04 0.12 -0.04 1.90 1.93 1ia9A1 ARG 1576 HB3 0.01 -0.03 -0.02 -0.04 1.80 1.72 1ia9A1 ARG 1576 HG2 0.01 -0.01 0.05 -0.04 1.67 1.68 1ia9A1 ARG 1576 HG3 -0.00 0.10 -0.04 -0.04 1.67 1.68 1ia9A1 ARG 1576 HD2 -0.00 0.01 -0.00 -0.04 3.22 3.18 1ia9A1 ARG 1576 HD3 -0.00 -0.00 0.00 -0.04 3.22 3.18 1ia9A1 GLY 1577 H 0.04 0.09 0.17 -0.55 8.43 8.18 1ia9A1 GLY 1577 HA2 0.08 -0.10 0.44 -0.51 4.01 3.91 1ia9A1 GLY 1577 HA3 -0.01 0.18 0.60 -0.51 4.01 4.27 1ia9A1 GLU 1578 H -0.05 0.58 0.39 -0.55 8.60 8.97 1ia9A1 GLU 1578 HA 0.01 0.19 0.69 -0.75 4.29 4.43 1ia9A1 GLU 1578 HB2 0.00 -0.09 -0.04 -0.04 2.09 1.92 1ia9A1 GLU 1578 HB3 0.01 0.02 0.04 -0.04 1.99 2.02 1ia9A1 GLU 1578 HG2 0.13 0.03 -0.54 -0.04 2.34 1.92 1ia9A1 GLU 1578 HG3 0.14 -0.10 -0.10 -0.04 2.34 2.24 1ia9A1 PRO 1579 HA 0.03 0.21 0.88 -0.51 4.44 5.06 1ia9A1 PRO 1579 HB2 0.04 0.02 0.06 -0.04 2.28 2.36 1ia9A1 PRO 1579 HB3 0.04 0.03 0.10 -0.04 2.02 2.15 1ia9A1 PRO 1579 HG2 0.02 -0.05 0.16 -0.04 2.03 2.11 1ia9A1 PRO 1579 HG3 0.02 0.06 0.09 -0.04 2.03 2.16 1ia9A1 PRO 1579 HD2 0.01 0.04 0.29 -0.04 3.68 3.98 1ia9A1 PRO 1579 HD3 0.01 0.20 0.16 -0.04 3.65 3.98 1ia9A1 VAL 1580 H -0.03 0.61 0.47 -0.55 8.24 8.74 1ia9A1 VAL 1580 HA -0.06 0.14 1.01 -0.75 4.13 4.47 1ia9A1 VAL 1580 HB -0.09 0.03 -0.02 -0.04 2.12 2.00 1ia9A1 VAL 1580 HG13 -0.13 -0.03 -0.28 -0.04 0.97 0.49 1ia9A1 VAL 1580 HG23 -0.13 0.02 -0.17 -0.04 0.95 0.63 1ia9A1 THR 1581 H -0.03 0.74 0.38 -0.55 8.28 8.82 1ia9A1 THR 1581 HA -0.11 0.23 0.88 -0.75 4.39 4.64 1ia9A1 THR 1581 HB 0.06 -0.06 0.11 -0.04 4.32 4.39 1ia9A1 THR 1581 HG23 -0.28 0.02 -0.25 -0.04 1.22 0.66 1ia9A1 VAL 1582 H -0.21 0.80 0.29 -0.55 8.24 8.57 1ia9A1 VAL 1582 HA 0.03 0.32 1.12 -0.75 4.13 4.85 1ia9A1 VAL 1582 HB -0.17 -0.01 0.04 -0.04 2.12 1.94 1ia9A1 VAL 1582 HG13 -0.04 0.01 -0.22 -0.04 0.97 0.68 1ia9A1 VAL 1582 HG23 -0.18 -0.01 -0.25 -0.04 0.95 0.48 1ia9A1 TYR 1583 H 0.36 0.84 0.37 -0.55 8.29 9.32 1ia9A1 TYR 1583 HA 0.23 0.15 0.88 -0.75 4.56 5.06 1ia9A1 TYR 1583 HB2 0.32 -0.05 0.04 -0.04 3.06 3.33 1ia9A1 TYR 1583 HB3 0.35 0.06 -0.04 -0.04 2.98 3.31 1ia9A1 TYR 1583 HD2 0.33 0.03 -0.33 -0.04 7.15 7.13 1ia9A1 TYR 1583 HE2 0.17 0.08 -0.13 -0.04 6.85 6.93 1ia9A1 ARG 1584 H 0.37 0.16 0.18 -0.55 8.46 8.61 1ia9A1 ARG 1584 HA 0.30 0.21 1.15 -0.75 4.34 5.24 1ia9A1 ARG 1584 HB2 0.35 0.04 -0.07 -0.04 1.90 2.17 1ia9A1 ARG 1584 HB3 0.16 -0.04 0.05 -0.04 1.80 1.93 1ia9A1 ARG 1584 HG2 -0.06 0.04 -0.46 -0.04 1.67 1.15 1ia9A1 ARG 1584 HG3 -0.12 0.02 0.01 -0.04 1.67 1.54 1ia9A1 ARG 1584 HD2 0.32 0.03 -0.04 -0.04 3.22 3.49 1ia9A1 ARG 1584 HD3 0.09 -0.05 -0.08 -0.04 3.22 3.14 1ia9A1 LEU 1585 H -0.30 0.27 0.16 -0.55 8.37 7.95 1ia9A1 LEU 1585 HA -0.99 0.06 0.69 -0.75 4.35 3.35 1ia9A1 LEU 1585 HB2 -1.67 -0.02 0.06 -0.04 1.64 -0.03 1ia9A1 LEU 1585 HB3 -0.56 0.03 0.23 -0.04 1.64 1.30 1ia9A1 LEU 1585 HG -0.49 0.08 -0.16 -0.04 1.64 1.03 1ia9A1 LEU 1585 HD13 -1.35 0.02 -0.27 -0.04 0.93 -0.72 1ia9A1 LEU 1585 HD23 -0.36 0.00 -0.06 -0.04 0.89 0.43 1ia9A1 GLU 1586 H -0.20 0.41 0.20 -0.55 8.60 8.46 1ia9A1 GLU 1586 HA -0.11 0.07 0.49 -0.75 4.29 3.99 1ia9A1 GLU 1586 HB2 -0.06 0.12 0.05 -0.04 2.09 2.15 1ia9A1 GLU 1586 HB3 -0.04 -0.01 0.06 -0.04 1.99 1.96 1ia9A1 GLU 1586 HG2 0.00 -0.01 -0.04 -0.04 2.34 2.25 1ia9A1 GLU 1586 HG3 0.01 0.03 0.00 -0.04 2.34 2.33 1ia9A1 GLU 1587 H -0.07 0.20 0.17 -0.55 8.60 8.35 1ia9A1 GLU 1587 HA -0.09 0.37 0.85 -0.75 4.29 4.66 1ia9A1 GLU 1587 HB2 -0.08 -0.03 0.02 -0.04 2.09 1.96 1ia9A1 GLU 1587 HB3 -0.09 -0.11 -0.19 -0.04 1.99 1.56 1ia9A1 GLU 1587 HG2 -0.13 0.04 -0.34 -0.04 2.34 1.87 1ia9A1 GLU 1587 HG3 -0.11 0.01 -0.10 -0.04 2.34 2.10 1ia9A1 SER 1588 H -0.06 0.41 0.20 -0.55 8.46 8.47 1ia9A1 SER 1588 HA -0.03 0.09 0.46 -0.75 4.49 4.26 1ia9A1 SER 1588 HB2 -0.02 0.03 0.12 -0.04 3.95 4.04 1ia9A1 SER 1588 HB3 -0.03 0.06 0.14 -0.04 3.93 4.06 1ia9A1 SER 1589 H -0.06 0.01 -0.36 -0.55 8.46 7.51 1ia9A1 SER 1589 HA -0.04 0.20 0.66 -0.75 4.49 4.57 1ia9A1 SER 1589 HB2 -0.03 0.10 -0.19 -0.04 3.95 3.79 1ia9A1 SER 1589 HB3 -0.06 0.05 -0.11 -0.04 3.93 3.77 1ia9A1 PRO 1590 HA -0.09 0.07 0.32 -0.51 4.44 4.23 1ia9A1 PRO 1590 HB2 -0.01 -0.00 0.05 -0.04 2.28 2.27 1ia9A1 PRO 1590 HB3 -0.02 0.06 0.04 -0.04 2.02 2.06 1ia9A1 PRO 1590 HG2 -0.02 0.06 0.04 -0.04 2.03 2.07 1ia9A1 PRO 1590 HG3 -0.04 0.03 0.04 -0.04 2.03 2.02 1ia9A1 PRO 1590 HD2 -0.03 0.12 0.01 -0.04 3.68 3.75 1ia9A1 PRO 1590 HD3 -0.04 0.28 -0.36 -0.04 3.65 3.50 1ia9A1 SER 1591 H -0.02 0.13 -0.20 -0.55 8.46 7.83 1ia9A1 SER 1591 HA 0.08 0.10 0.38 -0.75 4.49 4.30 1ia9A1 SER 1591 HB2 0.06 0.03 0.10 -0.04 3.95 4.10 1ia9A1 SER 1591 HB3 0.03 -0.03 0.06 -0.04 3.93 3.94 1ia9A1 ILE 1592 H -0.12 0.43 -0.76 -0.55 8.25 7.26 1ia9A1 ILE 1592 HA -0.07 0.17 0.66 -0.75 4.18 4.19 1ia9A1 ILE 1592 HB -0.04 0.01 0.06 -0.04 1.89 1.87 1ia9A1 ILE 1592 HG12 0.08 0.26 -0.55 -0.04 1.49 1.24 1ia9A1 ILE 1592 HG13 0.01 -0.11 -0.34 -0.04 1.21 0.73 1ia9A1 ILE 1592 HG23 0.06 -0.01 0.03 -0.04 0.93 0.97 1ia9A1 ILE 1592 HD13 0.04 0.00 -0.06 -0.04 0.88 0.82 1ia9A1 LEU 1593 H -1.01 0.31 -0.12 -0.55 8.37 7.00 1ia9A1 LEU 1593 HA -0.29 0.01 0.27 -0.75 4.35 3.59 1ia9A1 LEU 1593 HB2 -0.50 0.18 0.14 -0.04 1.64 1.42 1ia9A1 LEU 1593 HB3 -0.99 -0.01 0.03 -0.04 1.64 0.63 1ia9A1 LEU 1593 HG -0.15 -0.00 -0.13 -0.04 1.64 1.33 1ia9A1 LEU 1593 HD13 -0.13 -0.02 -0.02 -0.04 0.93 0.73 1ia9A1 LEU 1593 HD23 0.00 0.02 -0.15 -0.04 0.89 0.72 1ia9A1 ASN 1594 H -0.47 0.10 -0.30 -0.55 8.53 7.32 1ia9A1 ASN 1594 HA 0.00 0.12 0.63 -0.75 4.76 4.76 1ia9A1 ASN 1594 HB2 0.18 0.02 0.11 -0.04 2.88 3.15 1ia9A1 ASN 1594 HB3 0.23 0.09 0.11 -0.04 2.79 3.19 1ia9A1 ASN 1594 HD21 0.23 0.01 -0.07 -0.04 7.03 7.17 1ia9A1 ASN 1594 HD22 0.26 0.01 -0.03 -0.04 7.74 7.94 1ia9A1 ASN 1595 H -0.09 0.53 -0.25 -0.55 8.53 8.17 1ia9A1 ASN 1595 HA 0.01 0.19 0.82 -0.75 4.76 5.02 1ia9A1 ASN 1595 HB2 -0.00 0.04 0.08 -0.04 2.88 2.96 1ia9A1 ASN 1595 HB3 0.01 -0.06 0.18 -0.04 2.79 2.88 1ia9A1 ASN 1595 HD21 0.06 -0.01 -0.04 -0.04 7.03 7.00 1ia9A1 ASN 1595 HD22 0.03 0.01 0.04 -0.04 7.74 7.78 1ia9A1 SER 1596 H -0.07 0.34 -0.34 -0.55 8.46 7.84 1ia9A1 SER 1596 HA -0.05 0.12 0.83 -0.75 4.49 4.64 1ia9A1 SER 1596 HB2 -0.10 0.14 -0.17 -0.04 3.95 3.78 1ia9A1 SER 1596 HB3 -0.12 0.22 0.00 -0.04 3.93 3.99 1ia9A1 MET 1597 H -0.04 0.04 0.16 -0.55 8.47 8.08 1ia9A1 MET 1597 HA -0.03 0.21 0.83 -0.75 4.52 4.77 1ia9A1 MET 1597 HB2 -0.02 0.04 0.02 -0.04 2.15 2.15 1ia9A1 MET 1597 HB3 -0.03 -0.08 0.08 -0.04 2.03 1.97 1ia9A1 MET 1597 HG2 -0.03 0.15 -0.20 -0.04 2.63 2.51 1ia9A1 MET 1597 HG3 -0.02 0.02 0.03 -0.04 2.56 2.55 1ia9A1 MET 1597 HE3 -0.00 -0.00 -0.08 -0.04 2.10 1.97 1ia9A1 SER 1598 H -0.06 0.18 0.16 -0.55 8.46 8.19 1ia9A1 SER 1598 HA -0.14 0.38 0.85 -0.75 4.49 4.83 1ia9A1 SER 1598 HB2 -0.11 -0.05 0.09 -0.04 3.95 3.84 1ia9A1 SER 1598 HB3 -0.24 0.01 -0.02 -0.04 3.93 3.64 1ia9A1 SER 1599 H -0.19 0.62 0.20 -0.55 8.46 8.54 1ia9A1 SER 1599 HA -0.09 0.08 0.61 -0.75 4.49 4.34 1ia9A1 SER 1599 HB2 0.01 -0.01 0.06 -0.04 3.95 3.97 1ia9A1 SER 1599 HB3 -0.03 0.03 -0.33 -0.04 3.93 3.55 1ia9A1 TRP 1600 H 0.14 0.12 0.12 -0.55 7.97 7.81 1ia9A1 TRP 1600 HA 0.02 0.07 0.72 -0.75 4.62 4.66 1ia9A1 TRP 1600 HB2 -0.04 -0.03 0.12 -0.04 3.23 3.24 1ia9A1 TRP 1600 HB3 -0.03 0.16 0.03 -0.04 3.23 3.35 1ia9A1 TRP 1600 HD1 -0.05 0.01 0.02 -0.04 7.22 7.16 1ia9A1 TRP 1600 HE1 -0.04 0.04 -0.03 -0.04 10.20 10.13 1ia9A1 TRP 1600 HE3 0.06 0.05 -0.19 -0.04 7.59 7.47 1ia9A1 TRP 1600 HZ2 -0.02 0.13 0.04 -0.04 7.44 7.54 1ia9A1 TRP 1600 HZ3 0.11 -0.02 -0.21 -0.04 7.13 6.98 1ia9A1 TRP 1600 HH2 0.03 0.02 -0.07 -0.04 7.19 7.13 1ia9A1 SER 1601 H 0.33 0.53 0.40 -0.55 8.46 9.17 1ia9A1 SER 1601 HA 0.14 0.07 0.57 -0.75 4.49 4.52 1ia9A1 SER 1601 HB2 0.17 -0.03 0.15 -0.04 3.95 4.20 1ia9A1 SER 1601 HB3 0.16 0.06 0.22 -0.04 3.93 4.32 1ia9A1 GLN 1602 H 0.15 0.02 0.18 -0.55 8.47 8.27 1ia9A1 GLN 1602 HA 0.15 0.22 0.82 -0.75 4.36 4.79 1ia9A1 GLN 1602 HB2 0.09 0.00 0.01 -0.04 2.15 2.21 1ia9A1 GLN 1602 HB3 0.09 0.07 -0.00 -0.04 2.02 2.13 1ia9A1 GLN 1602 HG2 0.09 0.01 0.02 -0.04 2.40 2.48 1ia9A1 GLN 1602 HG3 0.07 0.04 0.03 -0.04 2.39 2.48 1ia9A1 GLN 1602 HE21 0.07 0.04 0.11 -0.04 6.97 7.15 1ia9A1 GLN 1602 HE22 0.07 0.09 0.05 -0.04 7.69 7.86 1ia9A1 LEU 1603 H 0.14 0.00 0.13 -0.55 8.37 8.09 1ia9A1 LEU 1603 HA 0.14 0.09 0.58 -0.75 4.35 4.40 1ia9A1 LEU 1603 HB2 0.08 0.01 0.09 -0.04 1.64 1.78 1ia9A1 LEU 1603 HB3 0.08 -0.06 0.20 -0.04 1.64 1.82 1ia9A1 LEU 1603 HG 0.05 0.03 -0.41 -0.04 1.64 1.28 1ia9A1 LEU 1603 HD13 0.06 0.00 -0.03 -0.04 0.93 0.92 1ia9A1 LEU 1603 HD23 0.06 -0.01 -0.01 -0.04 0.89 0.89 1ia9A1 GLY 1604 H 0.15 0.16 0.18 -0.55 8.43 8.38 1ia9A1 GLY 1604 HA2 -0.54 0.23 0.52 -0.51 4.01 3.72 1ia9A1 GLY 1604 HA3 -0.65 -0.04 0.21 -0.51 4.01 3.02 1ia9A1 LEU 1605 H -0.22 0.57 0.35 -0.55 8.37 8.53 1ia9A1 LEU 1605 HA -0.08 0.13 0.94 -0.75 4.35 4.58 1ia9A1 LEU 1605 HB2 -0.12 0.01 0.13 -0.04 1.64 1.62 1ia9A1 LEU 1605 HB3 -0.16 -0.03 0.10 -0.04 1.64 1.51 1ia9A1 LEU 1605 HG 0.01 0.13 -0.15 -0.04 1.64 1.59 1ia9A1 LEU 1605 HD13 0.09 0.01 -0.06 -0.04 0.93 0.92 1ia9A1 LEU 1605 HD23 0.09 -0.00 -0.08 -0.04 0.89 0.85 1ia9A1 CYS 1606 H -0.11 0.09 0.23 -0.55 8.50 8.16 1ia9A1 CYS 1606 HA -0.09 0.36 0.79 -0.75 4.58 4.89 1ia9A1 CYS 1606 HB2 0.05 0.02 0.12 -0.04 2.97 3.12 1ia9A1 CYS 1606 HB3 0.12 -0.09 0.12 -0.04 2.97 3.08 1ia9A1 ALA 1607 H -0.09 0.57 0.47 -0.55 8.40 8.80 1ia9A1 ALA 1607 HA -0.41 0.09 0.91 -0.75 4.34 4.17 1ia9A1 ALA 1607 HB3 -0.26 0.01 -0.06 -0.04 1.41 1.05 1ia9A1 LYS 1608 H 0.05 0.84 0.38 -0.55 8.42 9.13 1ia9A1 LYS 1608 HA 0.06 0.23 1.11 -0.75 4.32 4.96 1ia9A1 LYS 1608 HB2 0.46 -0.03 -0.01 -0.04 1.87 2.24 1ia9A1 LYS 1608 HB3 0.26 -0.14 0.16 -0.04 1.79 2.04 1ia9A1 LYS 1608 HG2 0.05 -0.01 -0.07 -0.04 1.46 1.39 1ia9A1 LYS 1608 HG3 0.03 0.06 -0.16 -0.04 1.46 1.35 1ia9A1 LYS 1608 HD2 0.05 0.03 -0.14 -0.04 1.69 1.60 1ia9A1 LYS 1608 HD3 0.04 -0.06 -0.08 -0.04 1.68 1.54 1ia9A1 LYS 1608 HE2 -0.00 0.01 -0.13 -0.04 2.99 2.83 1ia9A1 LYS 1608 HE3 -0.00 -0.06 -0.23 -0.04 2.99 2.67 1ia9A1 ILE 1609 H -0.09 0.63 0.35 -0.55 8.25 8.60 1ia9A1 ILE 1609 HA -0.11 0.36 1.26 -0.75 4.18 4.94 1ia9A1 ILE 1609 HB -0.31 -0.02 -0.10 -0.04 1.89 1.42 1ia9A1 ILE 1609 HG12 -0.20 0.14 0.03 -0.04 1.49 1.41 1ia9A1 ILE 1609 HG13 -0.41 -0.08 -0.15 -0.04 1.21 0.53 1ia9A1 ILE 1609 HG23 -0.20 -0.02 -0.32 -0.04 0.93 0.35 1ia9A1 ILE 1609 HD13 -0.38 -0.01 -0.20 -0.04 0.88 0.25 1ia9A1 GLU 1610 H -0.14 0.58 0.36 -0.55 8.60 8.85 1ia9A1 GLU 1610 HA -0.12 0.07 0.94 -0.75 4.29 4.43 1ia9A1 GLU 1610 HB2 -0.03 -0.02 0.05 -0.04 2.09 2.05 1ia9A1 GLU 1610 HB3 -0.01 0.04 0.04 -0.04 1.99 2.02 1ia9A1 GLU 1610 HG2 -0.04 -0.04 -0.65 -0.04 2.34 1.57 1ia9A1 GLU 1610 HG3 -0.01 -0.00 -0.11 -0.04 2.34 2.17 1ia9A1 PHE 1611 H 0.06 0.12 0.14 -0.55 8.34 8.10 1ia9A1 PHE 1611 HA -0.03 0.07 0.58 -0.75 4.62 4.49 1ia9A1 PHE 1611 HB2 -0.03 0.00 0.10 -0.04 3.15 3.18 1ia9A1 PHE 1611 HB3 -0.03 0.05 -0.06 -0.04 3.06 2.98 1ia9A1 PHE 1611 HD2 -0.05 0.02 -0.03 -0.04 7.28 7.18 1ia9A1 PHE 1611 HE2 -0.11 0.02 -0.13 -0.04 7.38 7.12 1ia9A1 PHE 1611 HZ -0.17 -0.02 -0.14 -0.04 7.32 6.96 1ia9A1 LEU 1612 H 0.11 0.46 0.40 -0.55 8.37 8.80 1ia9A1 LEU 1612 HA 0.05 0.20 1.00 -0.75 4.35 4.84 1ia9A1 LEU 1612 HB2 0.03 0.03 0.04 -0.04 1.64 1.71 1ia9A1 LEU 1612 HB3 0.02 -0.02 -0.02 -0.04 1.64 1.58 1ia9A1 LEU 1612 HG 0.01 0.00 -0.20 -0.04 1.64 1.42 1ia9A1 LEU 1612 HD13 0.01 -0.01 -0.18 -0.04 0.93 0.71 1ia9A1 LEU 1612 HD23 0.02 0.03 -0.08 -0.04 0.89 0.82 1ia9A1 SER 1613 H 0.07 0.37 0.37 -0.55 8.46 8.72 1ia9A1 SER 1613 HA 0.03 0.14 0.55 -0.75 4.49 4.45 1ia9A1 SER 1613 HB2 0.01 -0.07 0.16 -0.04 3.95 4.01 1ia9A1 SER 1613 HB3 0.02 0.18 -0.20 -0.04 3.93 3.89 1ia9A1 LYS 1614 H 0.01 0.17 0.12 -0.55 8.42 8.16 1ia9A1 LYS 1614 HA -0.00 0.03 0.19 -0.75 4.32 3.79 1ia9A1 LYS 1614 HB2 0.01 -0.00 0.20 -0.04 1.87 2.03 1ia9A1 LYS 1614 HB3 -0.01 0.44 0.38 -0.04 1.79 2.56 1ia9A1 LYS 1614 HG2 -0.01 0.02 -0.01 -0.04 1.46 1.42 1ia9A1 LYS 1614 HG3 -0.00 -0.15 -0.13 -0.04 1.46 1.14 1ia9A1 LYS 1614 HD2 -0.01 -0.06 -0.09 -0.04 1.69 1.49 1ia9A1 LYS 1614 HD3 -0.02 0.06 -0.02 -0.04 1.68 1.66 1ia9A1 LYS 1614 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 1ia9A1 LYS 1614 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.88 1ia9A1 MET 1617 HA -0.03 -0.10 0.34 -0.75 4.52 3.98 1ia9A1 MET 1617 HB2 -0.04 -0.06 0.05 -0.04 2.15 2.05 1ia9A1 MET 1617 HB3 -0.08 -0.00 -0.08 -0.04 2.03 1.83 1ia9A1 MET 1617 HG2 -0.05 -0.00 0.05 -0.04 2.63 2.59 1ia9A1 MET 1617 HG3 -0.03 -0.03 0.09 -0.04 2.56 2.54 1ia9A1 MET 1617 HE3 -0.03 -0.00 -0.18 -0.04 2.10 1.85 1ia9A1 GLY 1618 H -0.03 0.16 0.20 -0.55 8.43 8.21 1ia9A1 GLY 1618 HA2 -0.02 0.33 1.09 -0.51 4.01 4.90 1ia9A1 GLY 1618 HA3 -0.01 0.01 0.33 -0.51 4.01 3.83 1ia9A1 GLY 1619 H -0.00 0.27 0.02 -0.55 8.43 8.17 1ia9A1 GLY 1619 HA2 -0.00 0.20 0.74 -0.51 4.01 4.44 1ia9A1 GLY 1619 HA3 -0.00 -0.06 0.37 -0.51 4.01 3.80 1ia9A1 GLY 1620 H 0.04 0.09 0.14 -0.55 8.43 8.16 1ia9A1 GLY 1620 HA2 0.05 0.20 0.64 -0.51 4.01 4.39 1ia9A1 GLY 1620 HA3 0.06 0.00 0.37 -0.51 4.01 3.94 1ia9A1 LEU 1621 H 0.07 0.09 0.12 -0.55 8.37 8.10 1ia9A1 LEU 1621 HA 0.10 0.27 0.97 -0.75 4.35 4.93 1ia9A1 LEU 1621 HB2 0.21 0.08 -0.00 -0.04 1.64 1.88 1ia9A1 LEU 1621 HB3 0.20 -0.05 0.14 -0.04 1.64 1.88 1ia9A1 LEU 1621 HG 0.12 -0.07 -0.16 -0.04 1.64 1.48 1ia9A1 LEU 1621 HD13 0.15 0.00 -0.05 -0.04 0.93 0.99 1ia9A1 LEU 1621 HD23 0.17 0.00 -0.13 -0.04 0.89 0.89 1ia9A1 ARG 1622 H 0.02 0.05 -0.14 -0.55 8.46 7.84 1ia9A1 ARG 1622 HA -0.03 0.23 0.96 -0.75 4.34 4.74 1ia9A1 ARG 1622 HB2 -0.09 -0.15 -0.23 -0.04 1.90 1.38 1ia9A1 ARG 1622 HB3 -0.08 0.06 -0.21 -0.04 1.80 1.53 1ia9A1 ARG 1622 HG2 -0.24 -0.02 -0.19 -0.04 1.67 1.18 1ia9A1 ARG 1622 HG3 -0.35 0.20 -0.37 -0.04 1.67 1.11 1ia9A1 ARG 1622 HD2 -1.30 -0.01 -0.26 -0.04 3.22 1.60 1ia9A1 ARG 1622 HD3 -0.75 -0.03 -0.24 -0.04 3.22 2.16 1ia9A1 ARG 1623 H -0.02 0.55 0.30 -0.55 8.46 8.73 1ia9A1 ARG 1623 HA 0.00 0.29 0.93 -0.75 4.34 4.80 1ia9A1 ARG 1623 HB2 0.04 -0.04 0.11 -0.04 1.90 1.97 1ia9A1 ARG 1623 HB3 0.03 0.09 -0.03 -0.04 1.80 1.84 1ia9A1 ARG 1623 HG2 0.02 0.06 -0.02 -0.04 1.67 1.68 1ia9A1 ARG 1623 HG3 0.03 -0.11 -0.15 -0.04 1.67 1.40 1ia9A1 ARG 1623 HD2 0.02 0.05 -0.04 -0.04 3.22 3.21 1ia9A1 ARG 1623 HD3 0.02 -0.05 -0.04 -0.04 3.22 3.12 1ia9A1 ALA 1624 H -0.01 0.94 0.33 -0.55 8.40 9.11 1ia9A1 ALA 1624 HA 0.02 0.29 1.06 -0.75 4.34 4.95 1ia9A1 ALA 1624 HB3 -0.03 -0.05 -0.15 -0.04 1.41 1.14 1ia9A1 VAL 1625 H 0.03 0.51 0.33 -0.55 8.24 8.55 1ia9A1 VAL 1625 HA 0.03 0.16 1.05 -0.75 4.13 4.62 1ia9A1 VAL 1625 HB 0.10 -0.03 0.04 -0.04 2.12 2.18 1ia9A1 VAL 1625 HG13 0.25 0.01 -0.14 -0.04 0.97 1.05 1ia9A1 VAL 1625 HG23 0.03 -0.06 -0.20 -0.04 0.95 0.68 1ia9A1 LYS 1626 H 0.04 0.57 0.39 -0.55 8.42 8.86 1ia9A1 LYS 1626 HA 0.03 0.24 0.99 -0.75 4.32 4.82 1ia9A1 LYS 1626 HB2 0.01 0.01 0.08 -0.04 1.87 1.93 1ia9A1 LYS 1626 HB3 0.02 -0.12 0.18 -0.04 1.79 1.84 1ia9A1 LYS 1626 HG2 0.02 0.05 -0.11 -0.04 1.46 1.38 1ia9A1 LYS 1626 HG3 0.01 0.04 0.04 -0.04 1.46 1.51 1ia9A1 LYS 1626 HD2 0.01 -0.06 -0.05 -0.04 1.69 1.55 1ia9A1 LYS 1626 HD3 0.00 0.00 -0.08 -0.04 1.68 1.57 1ia9A1 LYS 1626 HE2 -0.00 0.02 -0.07 -0.04 2.99 2.90 1ia9A1 LYS 1626 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.90 1ia9A1 VAL 1627 H 0.02 0.79 0.44 -0.55 8.24 8.95 1ia9A1 VAL 1627 HA -0.04 0.14 1.01 -0.75 4.13 4.48 1ia9A1 VAL 1627 HB -0.25 -0.01 -0.09 -0.04 2.12 1.73 1ia9A1 VAL 1627 HG13 -0.30 -0.02 -0.37 -0.04 0.97 0.24 1ia9A1 VAL 1627 HG23 -0.06 0.00 -0.29 -0.04 0.95 0.57 1ia9A1 LEU 1628 H -0.07 0.69 0.35 -0.55 8.37 8.80 1ia9A1 LEU 1628 HA 0.05 0.21 0.91 -0.75 4.35 4.77 1ia9A1 LEU 1628 HB2 0.01 0.02 -0.03 -0.04 1.64 1.59 1ia9A1 LEU 1628 HB3 -0.01 -0.01 0.13 -0.04 1.64 1.71 1ia9A1 LEU 1628 HG 0.03 -0.06 -0.46 -0.04 1.64 1.11 1ia9A1 LEU 1628 HD13 0.04 0.03 -0.16 -0.04 0.93 0.80 1ia9A1 LEU 1628 HD23 0.01 -0.00 -0.09 -0.04 0.89 0.77 1ia9A1 CYS 1629 H 0.14 0.70 0.26 -0.55 8.50 9.05 1ia9A1 CYS 1629 HA -0.04 0.26 1.01 -0.75 4.58 5.06 1ia9A1 CYS 1629 HB2 -0.12 -0.04 -0.07 -0.04 2.97 2.70 1ia9A1 CYS 1629 HB3 0.14 0.17 0.12 -0.04 2.97 3.36 1ia9A1 THR 1630 H 0.04 0.56 0.23 -0.55 8.28 8.56 1ia9A1 THR 1630 HA 0.08 0.06 0.72 -0.75 4.39 4.49 1ia9A1 THR 1630 HB 0.07 0.01 0.06 -0.04 4.32 4.42 1ia9A1 THR 1630 HG23 0.03 0.02 -0.13 -0.04 1.22 1.10 1ia9A1 TRP 1631 H 0.12 0.29 0.12 -0.55 7.97 7.95 1ia9A1 TRP 1631 HA -0.04 0.08 0.45 -0.75 4.62 4.35 1ia9A1 TRP 1631 HB2 -0.04 0.22 0.07 -0.04 3.23 3.45 1ia9A1 TRP 1631 HB3 -0.05 -0.06 -0.18 -0.04 3.23 2.89 1ia9A1 TRP 1631 HD1 -0.04 0.05 0.05 -0.04 7.22 7.24 1ia9A1 TRP 1631 HE1 -0.07 0.01 -0.06 -0.04 10.20 10.04 1ia9A1 TRP 1631 HE3 -0.07 -0.07 -0.25 -0.04 7.59 7.15 1ia9A1 TRP 1631 HZ2 -0.10 0.01 -0.08 -0.04 7.44 7.22 1ia9A1 TRP 1631 HZ3 -0.08 -0.01 -0.26 -0.04 7.13 6.75 1ia9A1 TRP 1631 HH2 -0.08 -0.00 -0.07 -0.04 7.19 6.99 1ia9A1 SER 1632 H -1.15 0.31 0.19 -0.55 8.46 7.27 1ia9A1 SER 1632 HA -1.44 0.12 0.59 -0.75 4.49 3.00 1ia9A1 SER 1632 HB2 -0.52 0.14 0.20 -0.04 3.95 3.73 1ia9A1 SER 1632 HB3 -0.44 0.01 -0.27 -0.04 3.93 3.19 1ia9A1 GLU 1633 H -0.90 0.73 0.28 -0.55 8.60 8.16 1ia9A1 GLU 1633 HA -0.57 0.03 0.50 -0.75 4.29 3.49 1ia9A1 GLU 1633 HB2 -0.34 -0.01 0.22 -0.04 2.09 1.92 1ia9A1 GLU 1633 HB3 -0.59 0.06 0.04 -0.04 1.99 1.45 1ia9A1 GLU 1633 HG2 -0.09 0.04 0.10 -0.04 2.34 2.34 1ia9A1 GLU 1633 HG3 -0.22 0.01 0.17 -0.04 2.34 2.26 1ia9A1 HIS 1634 H -0.44 0.14 0.24 -0.55 8.41 7.81 1ia9A1 HIS 1634 HA -0.07 0.04 0.34 -0.75 4.63 4.18 1ia9A1 HIS 1634 HB2 -0.08 0.11 -0.05 -0.04 3.26 3.20 1ia9A1 HIS 1634 HB3 -0.05 0.04 0.15 -0.04 3.20 3.30 1ia9A1 HIS 1634 HD2 -0.04 0.04 -0.12 -0.04 6.97 6.80 1ia9A1 HIS 1634 HE1 0.02 0.02 0.02 -0.04 7.75 7.77 1ia9A1 ASP 1635 H -0.26 0.24 -0.54 -0.55 8.40 7.29 1ia9A1 ASP 1635 HA -0.24 0.05 0.22 -0.75 4.63 3.91 1ia9A1 ASP 1635 HB2 -0.06 0.15 -0.08 -0.04 2.71 2.68 1ia9A1 ASP 1635 HB3 -0.10 -0.01 0.08 -0.04 2.70 2.63 1ia9A1 ILE 1636 H -0.24 0.35 -0.25 -0.55 8.25 7.57 1ia9A1 ILE 1636 HA -0.09 0.09 0.33 -0.75 4.18 3.76 1ia9A1 ILE 1636 HB -0.10 0.04 0.02 -0.04 1.89 1.81 1ia9A1 ILE 1636 HG12 -0.32 -0.04 -0.27 -0.04 1.49 0.82 1ia9A1 ILE 1636 HG13 -0.04 0.02 0.00 -0.04 1.21 1.15 1ia9A1 ILE 1636 HG23 -0.29 0.00 -0.11 -0.04 0.93 0.50 1ia9A1 ILE 1636 HD13 0.02 -0.02 -0.15 -0.04 0.88 0.69 1ia9A1 LEU 1637 H -0.32 0.05 -0.30 -0.55 8.37 7.25 1ia9A1 LEU 1637 HA -0.37 0.19 0.62 -0.75 4.35 4.03 1ia9A1 LEU 1637 HB2 -0.42 -0.08 -0.18 -0.04 1.64 0.91 1ia9A1 LEU 1637 HB3 -0.66 0.03 -0.15 -0.04 1.64 0.82 1ia9A1 LEU 1637 HG -0.50 -0.05 -0.32 -0.04 1.64 0.73 1ia9A1 LEU 1637 HD13 -0.66 -0.01 -0.21 -0.04 0.93 0.01 1ia9A1 LEU 1637 HD23 -0.94 0.08 -0.17 -0.04 0.89 -0.19 1ia9A1 LYS 1638 H 0.08 0.14 -0.03 -0.55 8.42 8.05 1ia9A1 LYS 1638 HA -0.17 0.11 0.61 -0.75 4.32 4.12 1ia9A1 LYS 1638 HB2 -0.56 -0.06 0.07 -0.04 1.87 1.29 1ia9A1 LYS 1638 HB3 -0.94 0.12 -0.07 -0.04 1.79 0.86 1ia9A1 LYS 1638 HG2 -0.33 0.03 -0.04 -0.04 1.46 1.08 1ia9A1 LYS 1638 HG3 -0.17 0.06 -0.17 -0.04 1.46 1.14 1ia9A1 LYS 1638 HD2 -0.04 0.06 -0.06 -0.04 1.69 1.61 1ia9A1 LYS 1638 HD3 -0.11 -0.06 0.00 -0.04 1.68 1.47 1ia9A1 LYS 1638 HE2 -0.13 -0.01 -0.02 -0.04 2.99 2.80 1ia9A1 LYS 1638 HE3 -0.09 0.02 -0.03 -0.04 2.99 2.86 1ia9A1 SER 1639 H -0.07 0.12 0.11 -0.55 8.46 8.08 1ia9A1 SER 1639 HA 0.04 0.08 0.17 -0.75 4.49 4.02 1ia9A1 SER 1639 HB2 0.08 0.21 -0.15 -0.04 3.95 4.06 1ia9A1 SER 1639 HB3 -0.01 -0.14 -0.01 -0.04 3.93 3.74 1ia9A1 GLY 1640 H 0.10 0.70 0.42 -0.55 8.43 9.10 1ia9A1 GLY 1640 HA2 0.07 -0.04 0.35 -0.51 4.01 3.88 1ia9A1 GLY 1640 HA3 0.11 0.05 0.48 -0.51 4.01 4.13 1ia9A1 HIS 1641 H 0.25 0.32 -0.10 -0.55 8.41 8.34 1ia9A1 HIS 1641 HA -0.02 0.15 0.90 -0.75 4.63 4.90 1ia9A1 HIS 1641 HB2 0.14 0.32 0.04 -0.04 3.26 3.73 1ia9A1 HIS 1641 HB3 -0.21 -0.01 -0.01 -0.04 3.20 2.93 1ia9A1 HIS 1641 HD2 -0.09 -0.02 0.01 -0.04 6.97 6.83 1ia9A1 HIS 1641 HE1 0.01 -0.01 -0.08 -0.04 7.75 7.62 1ia9A1 LEU 1642 H -0.10 0.16 0.20 -0.55 8.37 8.09 1ia9A1 LEU 1642 HA 0.04 0.22 0.90 -0.75 4.35 4.77 1ia9A1 LEU 1642 HB2 -0.08 0.01 0.16 -0.04 1.64 1.69 1ia9A1 LEU 1642 HB3 -0.03 0.04 0.06 -0.04 1.64 1.67 1ia9A1 LEU 1642 HG -0.04 -0.01 -0.03 -0.04 1.64 1.51 1ia9A1 LEU 1642 HD13 -0.03 0.00 -0.04 -0.04 0.93 0.82 1ia9A1 LEU 1642 HD23 0.00 0.00 -0.10 -0.04 0.89 0.76 1ia9A1 TYR 1643 H 0.13 0.71 0.42 -0.55 8.29 9.00 1ia9A1 TYR 1643 HA 0.03 0.11 0.94 -0.75 4.56 4.88 1ia9A1 TYR 1643 HB2 -0.04 -0.05 -0.12 -0.04 3.06 2.80 1ia9A1 TYR 1643 HB3 -0.01 0.02 -0.06 -0.04 2.98 2.90 1ia9A1 TYR 1643 HD2 0.01 0.00 -0.43 -0.04 7.15 6.70 1ia9A1 TYR 1643 HE2 -0.02 0.12 -0.12 -0.04 6.85 6.79 1ia9A1 ILE 1644 H 0.16 0.68 0.28 -0.55 8.25 8.83 1ia9A1 ILE 1644 HA 0.05 0.25 0.99 -0.75 4.18 4.71 1ia9A1 ILE 1644 HB 0.07 0.00 0.03 -0.04 1.89 1.95 1ia9A1 ILE 1644 HG12 0.03 -0.09 -0.34 -0.04 1.49 1.05 1ia9A1 ILE 1644 HG13 0.03 0.00 -0.10 -0.04 1.21 1.09 1ia9A1 ILE 1644 HG23 0.01 -0.00 -0.23 -0.04 0.93 0.67 1ia9A1 ILE 1644 HD13 0.01 0.02 -0.10 -0.04 0.88 0.77 1ia9A1 ILE 1645 H 0.03 0.68 0.32 -0.55 8.25 8.73 1ia9A1 ILE 1645 HA 0.06 0.30 1.08 -0.75 4.18 4.86 1ia9A1 ILE 1645 HB -0.06 -0.01 0.07 -0.04 1.89 1.84 1ia9A1 ILE 1645 HG12 -0.05 0.03 -0.20 -0.04 1.49 1.24 1ia9A1 ILE 1645 HG13 -0.04 -0.06 -0.35 -0.04 1.21 0.72 1ia9A1 ILE 1645 HG23 -0.22 -0.00 -0.21 -0.04 0.93 0.46 1ia9A1 ILE 1645 HD13 -0.24 -0.01 -0.21 -0.04 0.88 0.37 1ia9A1 LYS 1646 H 0.11 0.66 0.37 -0.55 8.42 9.00 1ia9A1 LYS 1646 HA 0.05 0.43 1.17 -0.75 4.32 5.21 1ia9A1 LYS 1646 HB2 -0.03 -0.08 0.04 -0.04 1.87 1.76 1ia9A1 LYS 1646 HB3 -0.08 0.00 -0.05 -0.04 1.79 1.62 1ia9A1 LYS 1646 HG2 0.00 0.05 -0.30 -0.04 1.46 1.17 1ia9A1 LYS 1646 HG3 0.04 -0.00 -0.39 -0.04 1.46 1.07 1ia9A1 LYS 1646 HD2 0.02 -0.02 -0.14 -0.04 1.69 1.51 1ia9A1 LYS 1646 HD3 -0.02 -0.03 -0.17 -0.04 1.68 1.42 1ia9A1 LYS 1646 HE2 0.01 0.00 -0.20 -0.04 2.99 2.75 1ia9A1 LYS 1646 HE3 0.06 0.03 -0.19 -0.04 2.99 2.85 1ia9A1 SER 1647 H 0.03 0.57 0.34 -0.55 8.46 8.86 1ia9A1 SER 1647 HA -0.05 0.11 0.92 -0.75 4.49 4.71 1ia9A1 SER 1647 HB2 -0.01 0.04 0.06 -0.04 3.95 3.99 1ia9A1 SER 1647 HB3 0.37 0.02 -0.07 -0.04 3.93 4.20 1ia9A1 PHE 1648 H 0.07 0.10 0.16 -0.55 8.34 8.12 1ia9A1 PHE 1648 HA 0.00 0.17 0.62 -0.75 4.62 4.67 1ia9A1 PHE 1648 HB2 -0.06 -0.04 0.11 -0.04 3.15 3.12 1ia9A1 PHE 1648 HB3 -0.04 0.01 0.07 -0.04 3.06 3.06 1ia9A1 PHE 1648 HD2 -0.07 0.02 0.04 -0.04 7.28 7.23 1ia9A1 PHE 1648 HE2 -0.09 0.01 -0.21 -0.04 7.38 7.05 1ia9A1 PHE 1648 HZ -0.10 0.07 -0.06 -0.04 7.32 7.19 1ia9A1 LEU 1649 H 0.20 0.39 0.28 -0.55 8.37 8.69 1ia9A1 LEU 1649 HA 0.08 0.19 0.52 -0.75 4.35 4.39 1ia9A1 LEU 1649 HB2 0.11 0.12 0.10 -0.04 1.64 1.93 1ia9A1 LEU 1649 HB3 0.09 -0.21 -0.01 -0.04 1.64 1.47 1ia9A1 LEU 1649 HG 0.05 -0.02 0.03 -0.04 1.64 1.65 1ia9A1 LEU 1649 HD13 0.04 0.02 -0.14 -0.04 0.93 0.81 1ia9A1 LEU 1649 HD23 0.05 -0.03 -0.17 -0.04 0.89 0.71 1ia9A1 PRO 1650 HA 0.06 0.11 0.43 -0.51 4.44 4.52 1ia9A1 PRO 1650 HB2 0.04 0.05 0.03 -0.04 2.28 2.37 1ia9A1 PRO 1650 HB3 0.04 0.09 0.12 -0.04 2.02 2.24 1ia9A1 PRO 1650 HG2 0.05 -0.12 0.15 -0.04 2.03 2.07 1ia9A1 PRO 1650 HG3 0.04 0.12 0.10 -0.04 2.03 2.25 1ia9A1 PRO 1650 HD2 0.05 0.11 0.22 -0.04 3.68 4.03 1ia9A1 PRO 1650 HD3 0.05 0.22 0.18 -0.04 3.65 4.06 1ia9A1 GLU 1651 H 0.06 0.18 -0.04 -0.55 8.60 8.26 1ia9A1 GLU 1651 HA 0.06 0.09 0.36 -0.75 4.29 4.05 1ia9A1 GLU 1651 HB2 0.06 0.06 0.07 -0.04 2.09 2.24 1ia9A1 GLU 1651 HB3 0.07 0.00 0.11 -0.04 1.99 2.12 1ia9A1 GLU 1651 HG2 0.08 0.05 -0.06 -0.04 2.34 2.36 1ia9A1 GLU 1651 HG3 0.10 -0.01 -0.30 -0.04 2.34 2.09 1ia9A1 VAL 1652 H 0.11 0.12 -0.35 -0.55 8.24 7.58 1ia9A1 VAL 1652 HA 0.19 0.07 0.38 -0.75 4.13 4.01 1ia9A1 VAL 1652 HB 0.13 0.12 0.08 -0.04 2.12 2.41 1ia9A1 VAL 1652 HG13 -0.12 0.01 -0.07 -0.04 0.97 0.75 1ia9A1 VAL 1652 HG23 0.17 -0.00 0.06 -0.04 0.95 1.14 1ia9A1 ILE 1653 H 0.07 0.48 -0.15 -0.55 8.25 8.10 1ia9A1 ILE 1653 HA -0.02 0.04 0.46 -0.75 4.18 3.90 1ia9A1 ILE 1653 HB 0.05 0.15 0.10 -0.04 1.89 2.15 1ia9A1 ILE 1653 HG12 -0.02 -0.10 -0.03 -0.04 1.49 1.30 1ia9A1 ILE 1653 HG13 0.06 0.14 -0.05 -0.04 1.21 1.32 1ia9A1 ILE 1653 HG23 0.03 -0.02 -0.06 -0.04 0.93 0.84 1ia9A1 ILE 1653 HD13 0.06 -0.01 -0.07 -0.04 0.88 0.82 1ia9A1 ASN 1654 H 0.09 0.45 -0.21 -0.55 8.53 8.31 1ia9A1 ASN 1654 HA 0.07 0.05 0.52 -0.75 4.76 4.65 1ia9A1 ASN 1654 HB2 0.06 0.12 0.07 -0.04 2.88 3.09 1ia9A1 ASN 1654 HB3 0.06 0.05 0.02 -0.04 2.79 2.88 1ia9A1 ASN 1654 HD21 0.03 -0.00 0.01 -0.04 7.03 7.03 1ia9A1 ASN 1654 HD22 0.04 -0.00 -0.01 -0.04 7.74 7.73 1ia9A1 THR 1655 H 0.18 0.24 -0.40 -0.55 8.28 7.75 1ia9A1 THR 1655 HA 0.05 0.10 0.64 -0.75 4.39 4.41 1ia9A1 THR 1655 HB 0.39 0.12 0.14 -0.04 4.32 4.93 1ia9A1 THR 1655 HG23 -0.06 -0.02 -0.01 -0.04 1.22 1.09 1ia9A1 TRP 1656 H 0.39 0.29 -0.23 -0.55 7.97 7.87 1ia9A1 TRP 1656 HA -0.02 0.14 0.85 -0.75 4.62 4.84 1ia9A1 TRP 1656 HB2 -0.01 0.06 0.07 -0.04 3.23 3.31 1ia9A1 TRP 1656 HB3 0.12 -0.04 0.13 -0.04 3.23 3.41 1ia9A1 TRP 1656 HD1 -0.03 0.14 0.01 -0.04 7.22 7.30 1ia9A1 TRP 1656 HE1 -0.02 -0.08 -0.02 -0.04 10.20 10.05 1ia9A1 TRP 1656 HE3 0.25 -0.03 -0.02 -0.04 7.59 7.75 1ia9A1 TRP 1656 HZ2 0.02 -0.09 -0.09 -0.04 7.44 7.23 1ia9A1 TRP 1656 HZ3 0.17 0.05 -0.03 -0.04 7.13 7.28 1ia9A1 TRP 1656 HH2 0.06 0.15 -0.21 -0.04 7.19 7.14 1ia9A1 SER 1657 H 0.14 0.15 -0.39 -0.55 8.46 7.81 1ia9A1 SER 1657 HA 0.11 0.10 0.39 -0.75 4.49 4.34 1ia9A1 SER 1657 HB2 0.05 -0.01 0.03 -0.04 3.95 3.98 1ia9A1 SER 1657 HB3 0.07 0.06 0.18 -0.04 3.93 4.20 1ia9A1 SER 1658 H 0.01 0.08 -0.42 -0.55 8.46 7.58 1ia9A1 SER 1658 HA -0.01 0.13 0.49 -0.75 4.49 4.33 1ia9A1 SER 1658 HB2 -0.05 0.00 -0.02 -0.04 3.95 3.83 1ia9A1 SER 1658 HB3 -0.03 -0.00 0.01 -0.04 3.93 3.86 1ia9A1 ILE 1659 H -0.07 0.01 -0.19 -0.55 8.25 7.46 1ia9A1 ILE 1659 HA -0.22 0.02 0.37 -0.75 4.18 3.61 1ia9A1 ILE 1659 HB -0.09 0.06 0.06 -0.04 1.89 1.88 1ia9A1 ILE 1659 HG12 -0.18 -0.10 0.18 -0.04 1.49 1.36 1ia9A1 ILE 1659 HG13 -0.62 0.02 0.10 -0.04 1.21 0.68 1ia9A1 ILE 1659 HG23 -0.43 -0.00 0.03 -0.04 0.93 0.49 1ia9A1 ILE 1659 HD13 -0.26 -0.01 0.01 -0.04 0.88 0.58 1ia9A1 TYR 1660 H 0.11 0.69 -0.25 -0.55 8.29 8.29 1ia9A1 TYR 1660 HA -0.10 0.10 0.95 -0.75 4.56 4.76 1ia9A1 TYR 1660 HB2 0.06 0.01 0.09 -0.04 3.06 3.18 1ia9A1 TYR 1660 HB3 -0.07 0.04 -0.10 -0.04 2.98 2.81 1ia9A1 TYR 1660 HD2 -0.11 -0.01 -0.01 -0.04 7.15 6.98 1ia9A1 TYR 1660 HE2 0.03 -0.01 -0.04 -0.04 6.85 6.80 1ia9A1 LYS 1661 H 0.00 0.15 -0.02 -0.55 8.42 8.00 1ia9A1 LYS 1661 HA 0.02 0.13 0.37 -0.75 4.32 4.09 1ia9A1 LYS 1661 HB2 0.01 -0.03 0.04 -0.04 1.87 1.85 1ia9A1 LYS 1661 HB3 -0.01 0.05 0.12 -0.04 1.79 1.92 1ia9A1 LYS 1661 HG2 0.02 -0.34 0.14 -0.04 1.46 1.24 1ia9A1 LYS 1661 HG3 -0.00 0.00 0.07 -0.04 1.46 1.49 1ia9A1 LYS 1661 HD2 -0.03 -0.01 0.07 -0.04 1.69 1.68 1ia9A1 LYS 1661 HD3 -0.04 0.11 0.11 -0.04 1.68 1.82 1ia9A1 LYS 1661 HE2 -0.07 0.07 0.11 -0.04 2.99 3.05 1ia9A1 LYS 1661 HE3 0.03 -0.11 0.19 -0.04 2.99 3.05 1ia9A1 GLU 1662 H 0.03 0.08 0.01 -0.55 8.60 8.17 1ia9A1 GLU 1662 HA 0.04 0.18 0.85 -0.75 4.29 4.61 1ia9A1 GLU 1662 HB2 0.02 0.02 0.02 -0.04 2.09 2.11 1ia9A1 GLU 1662 HB3 0.03 0.02 -0.02 -0.04 1.99 1.97 1ia9A1 GLU 1662 HG2 0.02 0.03 0.02 -0.04 2.34 2.37 1ia9A1 GLU 1662 HG3 0.03 -0.28 0.17 -0.04 2.34 2.22 1ia9A1 ASP 1663 H 0.03 0.15 0.14 -0.55 8.40 8.18 1ia9A1 ASP 1663 HA 0.00 -0.02 0.36 -0.75 4.63 4.22 1ia9A1 ASP 1663 HB2 0.04 0.20 -0.08 -0.04 2.71 2.83 1ia9A1 ASP 1663 HB3 -0.21 -0.10 0.18 -0.04 2.70 2.52 1ia9A1 THR 1664 H 0.03 0.14 -0.20 -0.55 8.28 7.71 1ia9A1 THR 1664 HA 0.03 0.19 0.30 -0.75 4.39 4.16 1ia9A1 THR 1664 HB 0.02 -0.15 0.09 -0.04 4.32 4.24 1ia9A1 THR 1664 HG23 0.11 0.06 -0.13 -0.04 1.22 1.21 1ia9A1 VAL 1665 H -0.02 0.11 -0.04 -0.55 8.24 7.74 1ia9A1 VAL 1665 HA -0.12 0.08 0.39 -0.75 4.13 3.72 1ia9A1 VAL 1665 HB 0.05 -0.05 0.11 -0.04 2.12 2.19 1ia9A1 VAL 1665 HG13 0.06 0.01 0.00 -0.04 0.97 1.00 1ia9A1 VAL 1665 HG23 0.02 0.02 0.08 -0.04 0.95 1.03 1ia9A1 LEU 1666 H -0.19 0.04 -0.30 -0.55 8.37 7.37 1ia9A1 LEU 1666 HA -0.57 0.03 0.38 -0.75 4.35 3.43 1ia9A1 LEU 1666 HB2 -1.04 -0.05 0.09 -0.04 1.64 0.61 1ia9A1 LEU 1666 HB3 -0.51 0.14 0.14 -0.04 1.64 1.37 1ia9A1 LEU 1666 HG -1.00 0.05 -0.26 -0.04 1.64 0.40 1ia9A1 LEU 1666 HD13 -1.69 -0.01 0.01 -0.04 0.93 -0.80 1ia9A1 LEU 1666 HD23 -0.76 0.01 -0.02 -0.04 0.89 0.08 1ia9A1 HIS 1667 H -0.34 0.60 -0.10 -0.55 8.41 8.03 1ia9A1 HIS 1667 HA -0.50 0.00 0.49 -0.75 4.63 3.87 1ia9A1 HIS 1667 HB2 -1.10 0.16 0.17 -0.04 3.26 2.46 1ia9A1 HIS 1667 HB3 -1.59 -0.01 0.02 -0.04 3.20 1.56 1ia9A1 HIS 1667 HD2 -0.23 -0.01 0.02 -0.04 6.97 6.71 1ia9A1 HIS 1667 HE1 -0.14 -0.05 -0.03 -0.04 7.75 7.49 1ia9A1 LEU 1668 H -0.38 0.56 -0.09 -0.55 8.37 7.91 1ia9A1 LEU 1668 HA -0.66 0.04 0.44 -0.75 4.35 3.41 1ia9A1 LEU 1668 HB2 -0.51 0.06 0.19 -0.04 1.64 1.34 1ia9A1 LEU 1668 HB3 -1.57 -0.07 0.01 -0.04 1.64 -0.03 1ia9A1 LEU 1668 HG -0.53 0.15 0.01 -0.04 1.64 1.23 1ia9A1 LEU 1668 HD13 -0.65 -0.03 -0.13 -0.04 0.93 0.08 1ia9A1 LEU 1668 HD23 -1.94 -0.01 0.02 -0.04 0.89 -1.08 1ia9A1 CYS 1669 H -0.13 0.64 -0.15 -0.55 8.50 8.32 1ia9A1 CYS 1669 HA 0.25 -0.01 0.41 -0.75 4.58 4.47 1ia9A1 CYS 1669 HB2 -0.10 0.14 0.16 -0.04 2.97 3.14 1ia9A1 CYS 1669 HB3 0.07 -0.02 -0.08 -0.04 2.97 2.89 1ia9A1 LEU 1670 H -0.29 0.64 -0.02 -0.55 8.37 8.15 1ia9A1 LEU 1670 HA -0.12 -0.02 0.39 -0.75 4.35 3.84 1ia9A1 LEU 1670 HB2 -0.35 0.10 0.20 -0.04 1.64 1.55 1ia9A1 LEU 1670 HB3 -0.24 -0.03 0.01 -0.04 1.64 1.33 1ia9A1 LEU 1670 HG -0.75 0.15 0.07 -0.04 1.64 1.06 1ia9A1 LEU 1670 HD13 -0.83 -0.02 -0.07 -0.04 0.93 -0.04 1ia9A1 LEU 1670 HD23 -1.70 -0.02 -0.01 -0.04 0.89 -0.88 1ia9A1 ARG 1671 H -0.09 0.69 -0.13 -0.55 8.46 8.37 1ia9A1 ARG 1671 HA 0.12 0.02 0.45 -0.75 4.34 4.18 1ia9A1 ARG 1671 HB2 -0.11 0.05 0.20 -0.04 1.90 2.00 1ia9A1 ARG 1671 HB3 0.09 0.08 0.11 -0.04 1.80 2.04 1ia9A1 ARG 1671 HG2 -0.01 0.11 0.11 -0.04 1.67 1.84 1ia9A1 ARG 1671 HG3 0.18 -0.03 0.03 -0.04 1.67 1.81 1ia9A1 ARG 1671 HD2 0.12 -0.08 0.00 -0.04 3.22 3.22 1ia9A1 ARG 1671 HD3 0.19 -0.04 0.01 -0.04 3.22 3.35 1ia9A1 GLU 1672 H 0.06 0.56 -0.11 -0.55 8.60 8.57 1ia9A1 GLU 1672 HA 0.13 -0.02 0.45 -0.75 4.29 4.10 1ia9A1 GLU 1672 HB2 0.32 0.13 0.18 -0.04 2.09 2.67 1ia9A1 GLU 1672 HB3 0.18 0.07 0.16 -0.04 1.99 2.36 1ia9A1 GLU 1672 HG2 0.11 -0.05 -0.04 -0.04 2.34 2.32 1ia9A1 GLU 1672 HG3 0.12 -0.04 -0.11 -0.04 2.34 2.26 1ia9A1 ILE 1673 H 0.18 0.64 -0.11 -0.55 8.25 8.41 1ia9A1 ILE 1673 HA 0.13 -0.01 0.45 -0.75 4.18 4.00 1ia9A1 ILE 1673 HB 0.48 0.11 0.10 -0.04 1.89 2.53 1ia9A1 ILE 1673 HG12 0.20 -0.08 -0.09 -0.04 1.49 1.48 1ia9A1 ILE 1673 HG13 0.21 0.15 0.05 -0.04 1.21 1.57 1ia9A1 ILE 1673 HG23 0.15 -0.03 -0.06 -0.04 0.93 0.95 1ia9A1 ILE 1673 HD13 0.37 -0.01 -0.27 -0.04 0.88 0.93 1ia9A1 GLN 1674 H 0.22 0.52 -0.19 -0.55 8.47 8.47 1ia9A1 GLN 1674 HA 0.06 0.01 0.46 -0.75 4.36 4.14 1ia9A1 GLN 1674 HB2 0.18 0.11 0.16 -0.04 2.15 2.55 1ia9A1 GLN 1674 HB3 0.14 -0.04 0.01 -0.04 2.02 2.09 1ia9A1 GLN 1674 HG2 0.14 -0.07 0.01 -0.04 2.40 2.43 1ia9A1 GLN 1674 HG3 0.43 0.19 0.10 -0.04 2.39 3.07 1ia9A1 GLN 1674 HE21 0.13 -0.02 -0.04 -0.04 6.97 7.01 1ia9A1 GLN 1674 HE22 0.13 0.02 -0.02 -0.04 7.69 7.77 1ia9A1 GLN 1675 H 0.16 0.62 -0.20 -0.55 8.47 8.49 1ia9A1 GLN 1675 HA 0.24 -0.00 0.39 -0.75 4.36 4.23 1ia9A1 GLN 1675 HB2 0.22 -0.00 0.06 -0.04 2.15 2.38 1ia9A1 GLN 1675 HB3 0.11 0.21 0.19 -0.04 2.02 2.49 1ia9A1 GLN 1675 HG2 -0.01 0.10 -0.29 -0.04 2.40 2.16 1ia9A1 GLN 1675 HG3 -0.03 -0.11 0.04 -0.04 2.39 2.25 1ia9A1 GLN 1675 HE21 0.13 0.10 -0.18 -0.04 6.97 6.99 1ia9A1 GLN 1675 HE22 0.11 0.08 0.01 -0.04 7.69 7.85 1ia9A1 GLN 1676 H 0.05 0.48 -0.15 -0.55 8.47 8.30 1ia9A1 GLN 1676 HA -0.18 -0.02 0.40 -0.75 4.36 3.82 1ia9A1 GLN 1676 HB2 0.04 0.02 0.15 -0.04 2.15 2.32 1ia9A1 GLN 1676 HB3 0.03 0.11 0.13 -0.04 2.02 2.25 1ia9A1 GLN 1676 HG2 0.08 0.17 -0.04 -0.04 2.40 2.57 1ia9A1 GLN 1676 HG3 -0.02 -0.09 0.08 -0.04 2.39 2.32 1ia9A1 GLN 1676 HE21 0.17 -0.11 0.10 -0.04 6.97 7.09 1ia9A1 GLN 1676 HE22 0.20 0.33 0.11 -0.04 7.69 8.29 1ia9A1 ARG 1677 H -0.00 0.45 -0.26 -0.55 8.46 8.10 1ia9A1 ARG 1677 HA -0.03 0.01 0.41 -0.75 4.34 3.98 1ia9A1 ARG 1677 HB2 -0.08 0.03 0.14 -0.04 1.90 1.95 1ia9A1 ARG 1677 HB3 -0.02 0.14 0.16 -0.04 1.80 2.04 1ia9A1 ARG 1677 HG2 -0.12 -0.01 -0.02 -0.04 1.67 1.48 1ia9A1 ARG 1677 HG3 -0.04 -0.00 -0.14 -0.04 1.67 1.44 1ia9A1 ARG 1677 HD2 -0.09 0.00 -0.03 -0.04 3.22 3.06 1ia9A1 ARG 1677 HD3 -0.04 -0.08 0.07 -0.04 3.22 3.13 1ia9A1 ALA 1678 H 0.01 0.49 -0.23 -0.55 8.40 8.12 1ia9A1 ALA 1678 HA 0.04 0.04 0.40 -0.75 4.34 4.07 1ia9A1 ALA 1678 HB3 -0.02 0.04 0.10 -0.04 1.41 1.49 1ia9A1 ALA 1679 H -0.23 0.44 -0.15 -0.55 8.40 7.92 1ia9A1 ALA 1679 HA -0.11 0.00 0.34 -0.75 4.34 3.82 1ia9A1 ALA 1679 HB3 -0.99 0.03 0.01 -0.04 1.41 0.41 1ia9A1 GLN 1680 H -0.12 0.55 -0.27 -0.55 8.47 8.08 1ia9A1 GLN 1680 HA 0.28 -0.09 0.44 -0.75 4.36 4.24 1ia9A1 GLN 1680 HB2 0.07 0.13 0.11 -0.04 2.15 2.42 1ia9A1 GLN 1680 HB3 0.04 0.14 0.13 -0.04 2.02 2.29 1ia9A1 GLN 1680 HG2 0.13 -0.06 -0.04 -0.04 2.40 2.38 1ia9A1 GLN 1680 HG3 0.17 -0.02 0.11 -0.04 2.39 2.60 1ia9A1 GLN 1680 HE21 0.01 -0.06 -0.01 -0.04 6.97 6.87 1ia9A1 GLN 1680 HE22 0.07 -0.03 -0.01 -0.04 7.69 7.69 1ia9A1 LYS 1681 H 0.05 0.66 -0.11 -0.55 8.42 8.46 1ia9A1 LYS 1681 HA 0.10 -0.05 0.34 -0.75 4.32 3.96 1ia9A1 LYS 1681 HB2 0.08 0.15 0.17 -0.04 1.87 2.23 1ia9A1 LYS 1681 HB3 0.09 -0.04 0.04 -0.04 1.79 1.84 1ia9A1 LYS 1681 HG2 -0.03 0.09 -0.05 -0.04 1.46 1.43 1ia9A1 LYS 1681 HG3 -0.00 0.10 0.05 -0.04 1.46 1.57 1ia9A1 LYS 1681 HD2 0.03 -0.06 -0.04 -0.04 1.69 1.59 1ia9A1 LYS 1681 HD3 0.02 0.03 0.05 -0.04 1.68 1.74 1ia9A1 LYS 1681 HE2 -0.04 -0.07 -0.07 -0.04 2.99 2.76 1ia9A1 LYS 1681 HE3 -0.02 -0.09 -0.01 -0.04 2.99 2.83 1ia9A1 LEU 1682 H 0.17 0.40 -0.35 -0.55 8.37 8.05 1ia9A1 LEU 1682 HA 0.38 0.05 0.51 -0.75 4.35 4.53 1ia9A1 LEU 1682 HB2 0.31 0.11 0.16 -0.04 1.64 2.18 1ia9A1 LEU 1682 HB3 0.52 -0.06 -0.03 -0.04 1.64 2.02 1ia9A1 LEU 1682 HG 0.17 0.06 -0.03 -0.04 1.64 1.80 1ia9A1 LEU 1682 HD13 0.03 -0.03 -0.12 -0.04 0.93 0.76 1ia9A1 LEU 1682 HD23 0.29 -0.01 -0.02 -0.04 0.89 1.11 1ia9A1 THR 1683 H 0.31 0.61 0.02 -0.55 8.28 8.67 1ia9A1 THR 1683 HA 0.05 -0.01 0.40 -0.75 4.39 4.08 1ia9A1 THR 1683 HB -0.11 0.24 -0.07 -0.04 4.32 4.33 1ia9A1 THR 1683 HG23 -0.35 -0.02 -0.15 -0.04 1.22 0.66 1ia9A1 PHE 1684 H 0.30 0.56 -0.30 -0.55 8.34 8.35 1ia9A1 PHE 1684 HA 0.02 0.04 0.38 -0.75 4.62 4.31 1ia9A1 PHE 1684 HB2 0.05 0.07 0.10 -0.04 3.15 3.32 1ia9A1 PHE 1684 HB3 0.08 0.13 0.11 -0.04 3.06 3.34 1ia9A1 PHE 1684 HD2 0.04 0.05 -0.16 -0.04 7.28 7.16 1ia9A1 PHE 1684 HE2 0.02 0.03 -0.03 -0.04 7.38 7.36 1ia9A1 PHE 1684 HZ 0.01 0.31 0.02 -0.04 7.32 7.62 1ia9A1 ALA 1685 H 0.33 0.47 -0.14 -0.55 8.40 8.51 1ia9A1 ALA 1685 HA 0.21 -0.00 0.43 -0.75 4.34 4.22 1ia9A1 ALA 1685 HB3 0.31 0.03 0.11 -0.04 1.41 1.82 1ia9A1 PHE 1686 H 0.04 0.58 -0.16 -0.55 8.34 8.25 1ia9A1 PHE 1686 HA -1.23 -0.03 0.38 -0.75 4.62 2.99 1ia9A1 PHE 1686 HB2 -0.93 0.01 0.10 -0.04 3.15 2.29 1ia9A1 PHE 1686 HB3 -0.36 0.18 0.20 -0.04 3.06 3.03 1ia9A1 PHE 1686 HD2 -1.71 0.04 -0.03 -0.04 7.28 5.53 1ia9A1 PHE 1686 HE2 -0.33 -0.02 -0.07 -0.04 7.38 6.91 1ia9A1 PHE 1686 HZ -0.11 -0.08 -0.07 -0.04 7.32 7.01 1ia9A1 ASN 1687 H -0.13 0.60 -0.12 -0.55 8.53 8.34 1ia9A1 ASN 1687 HA -0.38 0.05 0.44 -0.75 4.76 4.11 1ia9A1 ASN 1687 HB2 -0.27 0.08 0.13 -0.04 2.88 2.78 1ia9A1 ASN 1687 HB3 -0.23 -0.05 0.06 -0.04 2.79 2.53 1ia9A1 ASN 1687 HD21 -0.09 0.25 -0.10 -0.04 7.03 7.06 1ia9A1 ASN 1687 HD22 -0.11 -0.09 -0.06 -0.04 7.74 7.43 1ia9A1 GLN 1688 H -0.23 0.28 -0.45 -0.55 8.47 7.53 1ia9A1 GLN 1688 HA -0.18 0.03 0.54 -0.75 4.36 3.99 1ia9A1 GLN 1688 HB2 -0.02 0.10 0.18 -0.04 2.15 2.37 1ia9A1 GLN 1688 HB3 -0.03 -0.10 0.05 -0.04 2.02 1.89 1ia9A1 GLN 1688 HG2 -0.38 0.55 0.15 -0.04 2.40 2.67 1ia9A1 GLN 1688 HG3 0.06 -0.15 -0.00 -0.04 2.39 2.25 1ia9A1 GLN 1688 HE21 -0.52 -0.06 -0.01 -0.04 6.97 6.34 1ia9A1 GLN 1688 HE22 -1.45 0.07 -0.00 -0.04 7.69 6.26 1ia9A1 MET 1689 H -0.16 0.45 0.05 -0.55 8.47 8.27 1ia9A1 MET 1689 HA -0.04 0.09 0.75 -0.75 4.52 4.57 1ia9A1 MET 1689 HB2 0.09 -0.01 -0.05 -0.04 2.15 2.14 1ia9A1 MET 1689 HB3 0.11 -0.08 0.07 -0.04 2.03 2.09 1ia9A1 MET 1689 HG2 0.03 0.15 0.16 -0.04 2.63 2.93 1ia9A1 MET 1689 HG3 0.21 -0.07 -0.07 -0.04 2.56 2.58 1ia9A1 MET 1689 HE3 0.11 -0.00 -0.04 -0.04 2.10 2.13 1ia9A1 LYS 1690 H -0.48 0.61 0.06 -0.55 8.42 8.06 1ia9A1 LYS 1690 HA -0.30 -0.05 0.33 -0.75 4.32 3.55 1ia9A1 LYS 1690 HB2 -0.61 -0.12 0.10 -0.04 1.87 1.20 1ia9A1 LYS 1690 HB3 -1.33 0.03 0.12 -0.04 1.79 0.57 1ia9A1 LYS 1690 HG2 -0.45 0.10 -0.02 -0.04 1.46 1.04 1ia9A1 LYS 1690 HG3 -0.32 0.12 -0.30 -0.04 1.46 0.92 1ia9A1 LYS 1690 HD2 -0.54 -0.17 -0.05 -0.04 1.69 0.89 1ia9A1 LYS 1690 HD3 -0.70 -0.12 -0.09 -0.04 1.68 0.73 1ia9A1 LYS 1690 HE2 -0.23 -0.04 -0.00 -0.04 2.99 2.68 1ia9A1 LYS 1690 HE3 -0.18 0.25 -0.03 -0.04 2.99 2.99 1ia9A1 PRO 1691 HA -0.08 0.11 0.56 -0.51 4.44 4.52 1ia9A1 PRO 1691 HB2 -0.06 -0.16 0.02 -0.04 2.28 2.04 1ia9A1 PRO 1691 HB3 -0.04 0.00 0.14 -0.04 2.02 2.08 1ia9A1 PRO 1691 HG2 -0.02 0.16 -0.03 -0.04 2.03 2.09 1ia9A1 PRO 1691 HG3 -0.03 0.11 0.08 -0.04 2.03 2.15 1ia9A1 PRO 1691 HD2 -0.14 -0.00 0.14 -0.04 3.68 3.64 1ia9A1 PRO 1691 HD3 -0.12 0.14 0.19 -0.04 3.65 3.82 1ia9A1 LYS 1692 H -0.07 0.00 0.18 -0.55 8.42 7.98 1ia9A1 LYS 1692 HA -0.10 0.26 0.41 -0.75 4.32 4.14 1ia9A1 LYS 1692 HB2 -0.06 -0.02 0.08 -0.04 1.87 1.82 1ia9A1 LYS 1692 HB3 -0.07 0.07 0.12 -0.04 1.79 1.87 1ia9A1 LYS 1692 HG2 -0.05 -0.08 0.03 -0.04 1.46 1.32 1ia9A1 LYS 1692 HG3 -0.04 -0.02 -0.00 -0.04 1.46 1.35 1ia9A1 LYS 1692 HD2 -0.03 -0.03 0.05 -0.04 1.69 1.64 1ia9A1 LYS 1692 HD3 -0.05 0.09 0.08 -0.04 1.68 1.76 1ia9A1 LYS 1692 HE2 -0.04 0.10 0.10 -0.04 2.99 3.11 1ia9A1 LYS 1692 HE3 -0.06 0.00 0.31 -0.04 2.99 3.20 1ia9A1 SER 1693 H -0.06 0.01 -0.42 -0.55 8.46 7.44 1ia9A1 SER 1693 HA -0.05 0.07 0.39 -0.75 4.49 4.14 1ia9A1 SER 1693 HB2 -0.02 -0.04 0.08 -0.04 3.95 3.93 1ia9A1 SER 1693 HB3 -0.03 -0.03 0.05 -0.04 3.93 3.88 1ia9A1 ILE 1694 H -0.09 0.51 -0.58 -0.55 8.25 7.54 1ia9A1 ILE 1694 HA -0.02 -0.01 0.70 -0.75 4.18 4.10 1ia9A1 ILE 1694 HB -0.15 0.26 0.10 -0.04 1.89 2.05 1ia9A1 ILE 1694 HG12 -0.01 -0.09 -0.11 -0.04 1.49 1.24 1ia9A1 ILE 1694 HG13 -0.06 -0.06 -0.11 -0.04 1.21 0.94 1ia9A1 ILE 1694 HG23 0.00 -0.01 -0.15 -0.04 0.93 0.73 1ia9A1 ILE 1694 HD13 -0.05 -0.01 -0.04 -0.04 0.88 0.75 1ia9A1 PRO 1695 HA -0.17 0.16 0.42 -0.51 4.44 4.34 1ia9A1 PRO 1695 HB2 -0.59 -0.04 0.05 -0.04 2.28 1.65 1ia9A1 PRO 1695 HB3 -0.23 0.05 0.07 -0.04 2.02 1.87 1ia9A1 PRO 1695 HG2 -0.09 -0.27 0.12 -0.04 2.03 1.75 1ia9A1 PRO 1695 HG3 -0.12 -0.02 0.08 -0.04 2.03 1.93 1ia9A1 PRO 1695 HD2 0.01 0.00 0.21 -0.04 3.68 3.86 1ia9A1 PRO 1695 HD3 -0.05 0.32 0.16 -0.04 3.65 4.03 1ia9A1 TYR 1696 H -0.27 -0.07 0.01 -0.55 8.29 7.41 1ia9A1 TYR 1696 HA -0.06 0.04 0.29 -0.75 4.56 4.07 1ia9A1 TYR 1696 HB2 -0.06 0.00 -0.06 -0.04 3.06 2.90 1ia9A1 TYR 1696 HB3 -0.08 -0.04 0.01 -0.04 2.98 2.83 1ia9A1 TYR 1696 HD2 -0.04 0.05 -0.03 -0.04 7.15 7.08 1ia9A1 TYR 1696 HE2 -0.03 -0.02 -0.01 -0.04 6.85 6.75 1ia9A1 SER 1697 H 0.07 0.04 0.01 -0.55 8.46 8.03 1ia9A1 SER 1697 HA -0.00 0.22 0.71 -0.75 4.49 4.66 1ia9A1 SER 1697 HB2 -0.06 -0.13 0.10 -0.04 3.95 3.82 1ia9A1 SER 1697 HB3 -0.08 0.08 0.03 -0.04 3.93 3.92 1ia9A1 PRO 1698 HA -0.28 0.16 0.50 -0.51 4.44 4.31 1ia9A1 PRO 1698 HB2 -0.71 0.01 -0.04 -0.04 2.28 1.50 1ia9A1 PRO 1698 HB3 -0.58 -0.02 0.02 -0.04 2.02 1.39 1ia9A1 PRO 1698 HG2 -0.52 0.06 -0.05 -0.04 2.03 1.48 1ia9A1 PRO 1698 HG3 -0.27 -0.05 -0.08 -0.04 2.03 1.58 1ia9A1 PRO 1698 HD2 0.05 0.17 0.10 -0.04 3.68 3.96 1ia9A1 PRO 1698 HD3 0.06 0.13 -0.08 -0.04 3.65 3.73 1ia9A1 ARG 1699 H -0.36 0.48 0.36 -0.55 8.46 8.39 1ia9A1 ARG 1699 HA -0.12 0.09 0.69 -0.75 4.34 4.25 1ia9A1 ARG 1699 HB2 -0.10 0.15 -0.29 -0.04 1.90 1.62 1ia9A1 ARG 1699 HB3 -0.09 -0.12 -0.02 -0.04 1.80 1.53 1ia9A1 ARG 1699 HG2 0.02 0.00 0.05 -0.04 1.67 1.70 1ia9A1 ARG 1699 HG3 -0.01 0.07 -0.01 -0.04 1.67 1.68 1ia9A1 ARG 1699 HD2 0.02 -0.01 -0.04 -0.04 3.22 3.14 1ia9A1 ARG 1699 HD3 -0.02 -0.03 -0.07 -0.04 3.22 3.05 1ia9A1 PHE 1700 H 0.14 0.17 0.13 -0.55 8.34 8.23 1ia9A1 PHE 1700 HA -0.02 0.27 1.01 -0.75 4.62 5.13 1ia9A1 PHE 1700 HB2 0.00 -0.06 0.07 -0.04 3.15 3.13 1ia9A1 PHE 1700 HB3 0.01 0.11 -0.01 -0.04 3.06 3.13 1ia9A1 PHE 1700 HD2 -0.01 0.02 -0.28 -0.04 7.28 6.96 1ia9A1 PHE 1700 HE2 -0.03 0.04 -0.19 -0.04 7.38 7.17 1ia9A1 PHE 1700 HZ 0.06 -0.01 -0.16 -0.04 7.32 7.17 1ia9A1 LEU 1701 H 0.12 0.52 0.30 -0.55 8.37 8.77 1ia9A1 LEU 1701 HA 0.07 0.01 0.46 -0.75 4.35 4.14 1ia9A1 LEU 1701 HB2 0.12 -0.05 0.08 -0.04 1.64 1.76 1ia9A1 LEU 1701 HB3 0.11 0.01 0.07 -0.04 1.64 1.78 1ia9A1 LEU 1701 HG 0.05 0.13 -0.01 -0.04 1.64 1.77 1ia9A1 LEU 1701 HD13 0.09 -0.03 -0.06 -0.04 0.93 0.89 1ia9A1 LEU 1701 HD23 0.04 -0.02 -0.04 -0.04 0.89 0.83 1ia9A1 GLU 1702 H 0.07 0.07 0.20 -0.55 8.60 8.40 1ia9A1 GLU 1702 HA -0.04 0.12 0.61 -0.75 4.29 4.22 1ia9A1 GLU 1702 HB2 -0.08 0.05 0.12 -0.04 2.09 2.14 1ia9A1 GLU 1702 HB3 0.01 -0.06 0.16 -0.04 1.99 2.06 1ia9A1 GLU 1702 HG2 -1.00 -0.05 -0.32 -0.04 2.34 0.92 1ia9A1 GLU 1702 HG3 -0.47 0.04 0.02 -0.04 2.34 1.89 1ia9A1 VAL 1703 H -0.11 0.21 0.24 -0.55 8.24 8.03 1ia9A1 VAL 1703 HA 0.16 0.26 1.02 -0.75 4.13 4.82 1ia9A1 VAL 1703 HB 0.08 -0.03 0.13 -0.04 2.12 2.25 1ia9A1 VAL 1703 HG13 0.16 0.01 -0.08 -0.04 0.97 1.02 1ia9A1 VAL 1703 HG23 0.10 0.02 -0.13 -0.04 0.95 0.90 1ia9A1 PHE 1704 H 0.41 0.75 0.42 -0.55 8.34 9.36 1ia9A1 PHE 1704 HA 0.21 0.12 1.01 -0.75 4.62 5.21 1ia9A1 PHE 1704 HB2 0.09 -0.06 0.00 -0.04 3.15 3.14 1ia9A1 PHE 1704 HB3 0.13 0.10 0.06 -0.04 3.06 3.32 1ia9A1 PHE 1704 HD2 0.10 0.04 -0.09 -0.04 7.28 7.29 1ia9A1 PHE 1704 HE2 0.07 -0.02 -0.05 -0.04 7.38 7.34 1ia9A1 PHE 1704 HZ 0.04 0.01 -0.02 -0.04 7.32 7.31 1ia9A1 LEU 1705 H 0.55 0.60 0.37 -0.55 8.37 9.35 1ia9A1 LEU 1705 HA 0.34 0.19 0.85 -0.75 4.35 4.98 1ia9A1 LEU 1705 HB2 0.25 0.00 0.05 -0.04 1.64 1.90 1ia9A1 LEU 1705 HB3 0.50 -0.05 0.16 -0.04 1.64 2.21 1ia9A1 LEU 1705 HG 0.66 -0.00 -0.18 -0.04 1.64 2.08 1ia9A1 LEU 1705 HD13 0.05 0.03 0.03 -0.04 0.93 1.01 1ia9A1 LEU 1705 HD23 -0.64 -0.01 -0.06 -0.04 0.89 0.14 1ia9A1 LEU 1706 H 0.41 0.69 0.41 -0.55 8.37 9.33 1ia9A1 LEU 1706 HA 0.23 0.34 1.09 -0.75 4.35 5.26 1ia9A1 LEU 1706 HB2 0.12 0.01 -0.31 -0.04 1.64 1.42 1ia9A1 LEU 1706 HB3 0.23 -0.01 -0.16 -0.04 1.64 1.65 1ia9A1 LEU 1706 HG -0.02 0.00 -0.19 -0.04 1.64 1.40 1ia9A1 LEU 1706 HD13 -0.10 -0.00 -0.25 -0.04 0.93 0.53 1ia9A1 LEU 1706 HD23 0.04 -0.02 -0.51 -0.04 0.89 0.36 1ia9A1 TYR 1707 H 0.07 0.69 0.36 -0.55 8.29 8.86 1ia9A1 TYR 1707 HA -0.45 0.23 1.01 -0.75 4.56 4.60 1ia9A1 TYR 1707 HB2 -1.60 0.02 -0.06 -0.04 3.06 1.38 1ia9A1 TYR 1707 HB3 -0.35 -0.04 0.11 -0.04 2.98 2.66 1ia9A1 TYR 1707 HD2 -1.38 -0.03 -0.19 -0.04 7.15 5.50 1ia9A1 TYR 1707 HE2 -0.12 -0.02 -0.20 -0.04 6.85 6.47 1ia9A1 CYS 1708 H -0.75 0.59 0.22 -0.55 8.50 8.02 1ia9A1 CYS 1708 HA -0.23 0.20 1.04 -0.75 4.58 4.83 1ia9A1 CYS 1708 HB2 -0.15 0.06 -0.13 -0.04 2.97 2.71 1ia9A1 CYS 1708 HB3 0.03 0.05 0.08 -0.04 2.97 3.10 1ia9A1 HIS 1709 H -0.06 0.29 0.20 -0.55 8.41 8.30 1ia9A1 HIS 1709 HA -0.19 0.13 0.65 -0.75 4.63 4.46 1ia9A1 HIS 1709 HB2 0.03 0.01 0.10 -0.04 3.26 3.36 1ia9A1 HIS 1709 HB3 -0.01 0.07 0.04 -0.04 3.20 3.25 1ia9A1 HIS 1709 HD2 0.03 0.03 -0.05 -0.04 6.97 6.93 1ia9A1 HIS 1709 HE1 0.10 0.00 -0.01 -0.04 7.75 7.81 1ia9A1 SER 1710 H -0.01 0.10 0.04 -0.55 8.46 8.04 1ia9A1 SER 1710 HA -0.01 0.10 0.34 -0.75 4.49 4.17 1ia9A1 SER 1710 HB2 0.01 0.01 -0.07 -0.04 3.95 3.86 1ia9A1 SER 1710 HB3 0.02 0.08 0.06 -0.04 3.93 4.05 1ia9A1 ALA 1711 H -0.05 -0.06 -0.44 -0.55 8.40 7.30 1ia9A1 ALA 1711 HA -0.01 0.19 0.64 -0.75 4.34 4.40 1ia9A1 ALA 1711 HB3 0.13 -0.01 -0.08 -0.04 1.41 1.41 1ia9A1 GLY 1712 H -0.20 -0.03 -0.36 -0.55 8.43 7.30 1ia9A1 GLY 1712 HA2 -0.21 -0.05 0.42 -0.51 4.01 3.65 1ia9A1 GLY 1712 HA3 -0.13 0.05 0.41 -0.51 4.01 3.83 1ia9A1 GLN 1713 H -0.34 0.35 0.13 -0.55 8.47 8.07 1ia9A1 GLN 1713 HA 0.00 0.03 0.49 -0.75 4.36 4.13 1ia9A1 GLN 1713 HB2 -0.08 0.25 -0.32 -0.04 2.15 1.96 1ia9A1 GLN 1713 HB3 -0.32 -0.04 -0.20 -0.04 2.02 1.42 1ia9A1 GLN 1713 HG2 -0.16 0.01 0.03 -0.04 2.40 2.24 1ia9A1 GLN 1713 HG3 -0.43 0.20 0.07 -0.04 2.39 2.19 1ia9A1 GLN 1713 HE21 0.09 -0.11 0.12 -0.04 6.97 7.03 1ia9A1 GLN 1713 HE22 0.02 0.13 0.12 -0.04 7.69 7.91 1ia9A1 TRP 1714 H 0.13 0.07 0.16 -0.55 7.97 7.78 1ia9A1 TRP 1714 HA 0.11 0.27 0.98 -0.75 4.62 5.22 1ia9A1 TRP 1714 HB2 -0.08 -0.11 -0.00 -0.04 3.23 3.00 1ia9A1 TRP 1714 HB3 -0.00 0.10 0.08 -0.04 3.23 3.36 1ia9A1 TRP 1714 HD1 0.04 -0.06 0.01 -0.04 7.22 7.17 1ia9A1 TRP 1714 HE1 -0.07 0.02 -0.04 -0.04 10.20 10.07 1ia9A1 TRP 1714 HE3 0.11 0.10 -0.09 -0.04 7.59 7.67 1ia9A1 TRP 1714 HZ2 -0.30 0.01 -0.05 -0.04 7.44 7.05 1ia9A1 TRP 1714 HZ3 0.11 0.01 -0.20 -0.04 7.13 7.01 1ia9A1 TRP 1714 HH2 -0.32 0.03 -0.09 -0.04 7.19 6.76 1ia9A1 PHE 1715 H 0.44 0.67 0.44 -0.55 8.34 9.35 1ia9A1 PHE 1715 HA 0.12 0.17 0.89 -0.75 4.62 5.04 1ia9A1 PHE 1715 HB2 0.06 -0.09 -0.14 -0.04 3.15 2.95 1ia9A1 PHE 1715 HB3 0.05 0.10 0.06 -0.04 3.06 3.22 1ia9A1 PHE 1715 HD2 -0.01 0.01 -0.35 -0.04 7.28 6.89 1ia9A1 PHE 1715 HE2 -0.07 -0.02 -0.16 -0.04 7.38 7.10 1ia9A1 PHE 1715 HZ -0.03 -0.00 -0.19 -0.04 7.32 7.06 1ia9A1 ALA 1716 H 0.21 0.58 0.41 -0.55 8.40 9.05 1ia9A1 ALA 1716 HA 0.23 0.28 1.05 -0.75 4.34 5.15 1ia9A1 ALA 1716 HB3 0.12 -0.01 0.08 -0.04 1.41 1.55 1ia9A1 VAL 1717 H 0.24 0.65 0.37 -0.55 8.24 8.95 1ia9A1 VAL 1717 HA 0.15 0.38 1.10 -0.75 4.13 5.00 1ia9A1 VAL 1717 HB 0.07 -0.04 -0.28 -0.04 2.12 1.83 1ia9A1 VAL 1717 HG13 0.12 0.02 -0.20 -0.04 0.97 0.87 1ia9A1 VAL 1717 HG23 0.03 0.01 -0.19 -0.04 0.95 0.75 1ia9A1 GLU 1718 H 0.23 0.46 0.33 -0.55 8.60 9.09 1ia9A1 GLU 1718 HA 0.39 0.16 0.76 -0.75 4.29 4.85 1ia9A1 GLU 1718 HB2 0.17 0.06 0.07 -0.04 2.09 2.36 1ia9A1 GLU 1718 HB3 0.19 -0.01 -0.16 -0.04 1.99 1.96 1ia9A1 GLU 1718 HG2 0.14 -0.01 -0.01 -0.04 2.34 2.43 1ia9A1 GLU 1718 HG3 0.12 0.17 -0.26 -0.04 2.34 2.32 1ia9A1 GLU 1719 H 0.17 0.17 0.17 -0.55 8.60 8.57 1ia9A1 GLU 1719 HA -0.53 0.10 0.51 -0.75 4.29 3.62 1ia9A1 GLU 1719 HB2 0.00 -0.04 0.09 -0.04 2.09 2.10 1ia9A1 GLU 1719 HB3 -0.14 0.11 0.02 -0.04 1.99 1.95 1ia9A1 GLU 1719 HG2 -0.41 -0.01 0.05 -0.04 2.34 1.93 1ia9A1 GLU 1719 HG3 0.11 -0.01 0.11 -0.04 2.34 2.50 1ia9A1 CYS 1720 H -0.21 0.62 0.22 -0.55 8.50 8.59 1ia9A1 CYS 1720 HA 0.01 0.06 0.53 -0.75 4.58 4.43 1ia9A1 CYS 1720 HB2 -0.01 -0.04 -0.33 -0.04 2.97 2.55 1ia9A1 CYS 1720 HB3 -0.06 -0.03 -0.11 -0.04 2.97 2.73 1ia9A1 MET 1721 H 0.06 0.12 0.10 -0.55 8.47 8.21 1ia9A1 MET 1721 HA 0.01 0.12 0.69 -0.75 4.52 4.59 1ia9A1 MET 1721 HB2 0.12 -0.03 -0.03 -0.04 2.15 2.16 1ia9A1 MET 1721 HB3 0.04 0.04 -0.06 -0.04 2.03 2.00 1ia9A1 MET 1721 HG2 0.02 0.01 -0.09 -0.04 2.63 2.53 1ia9A1 MET 1721 HG3 0.07 0.07 -0.11 -0.04 2.56 2.54 1ia9A1 MET 1721 HE3 0.15 0.00 -0.09 -0.04 2.10 2.12 1ia9A1 THR 1722 H 0.00 0.18 0.14 -0.55 8.28 8.05 1ia9A1 THR 1722 HA 0.02 0.17 0.86 -0.75 4.39 4.69 1ia9A1 THR 1722 HB -0.02 0.03 -0.02 -0.04 4.32 4.28 1ia9A1 THR 1722 HG23 -0.01 -0.01 0.02 -0.04 1.22 1.18 1ia9A1 GLY 1723 H 0.02 0.20 0.12 -0.55 8.43 8.23 1ia9A1 GLY 1723 HA2 0.01 0.00 0.27 -0.51 4.01 3.79 1ia9A1 GLY 1723 HA3 0.01 0.20 0.80 -0.51 4.01 4.50 1ia9A1 GLU 1724 H 0.01 0.11 0.11 -0.55 8.60 8.28 1ia9A1 GLU 1724 HA 0.04 0.08 0.55 -0.75 4.29 4.22 1ia9A1 GLU 1724 HB2 0.00 -0.05 0.15 -0.04 2.09 2.15 1ia9A1 GLU 1724 HB3 -0.01 0.01 0.02 -0.04 1.99 1.97 1ia9A1 GLU 1724 HG2 0.02 0.02 0.04 -0.04 2.34 2.38 1ia9A1 GLU 1724 HG3 0.01 -0.02 0.01 -0.04 2.34 2.30 1ia9A1 PHE 1725 H 0.17 0.14 0.18 -0.55 8.34 8.28 1ia9A1 PHE 1725 HA -0.04 0.24 0.53 -0.75 4.62 4.60 1ia9A1 PHE 1725 HB2 -0.02 0.04 0.00 -0.04 3.15 3.14 1ia9A1 PHE 1725 HB3 -0.02 -0.03 0.11 -0.04 3.06 3.07 1ia9A1 PHE 1725 HD2 -0.02 -0.02 -0.30 -0.04 7.28 6.90 1ia9A1 PHE 1725 HE2 0.01 -0.01 -0.17 -0.04 7.38 7.16 1ia9A1 PHE 1725 HZ 0.03 0.06 -0.23 -0.04 7.32 7.14 1ia9A1 ARG 1726 H -0.47 0.69 0.38 -0.55 8.46 8.51 1ia9A1 ARG 1726 HA -0.05 0.14 0.88 -0.75 4.34 4.56 1ia9A1 ARG 1726 HB2 -0.29 0.03 -0.04 -0.04 1.90 1.56 1ia9A1 ARG 1726 HB3 -0.36 0.04 -0.11 -0.04 1.80 1.33 1ia9A1 ARG 1726 HG2 -0.08 -0.01 0.01 -0.04 1.67 1.54 1ia9A1 ARG 1726 HG3 -0.05 0.14 -0.36 -0.04 1.67 1.36 1ia9A1 ARG 1726 HD2 -0.05 -0.01 -0.07 -0.04 3.22 3.05 1ia9A1 ARG 1726 HD3 -0.07 -0.00 -0.16 -0.04 3.22 2.95 1ia9A1 LYS 1727 H -0.14 0.17 0.15 -0.55 8.42 8.06 1ia9A1 LYS 1727 HA -0.17 0.19 0.90 -0.75 4.32 4.49 1ia9A1 LYS 1727 HB2 0.02 -0.03 0.04 -0.04 1.87 1.86 1ia9A1 LYS 1727 HB3 -0.02 -0.03 0.02 -0.04 1.79 1.72 1ia9A1 LYS 1727 HG2 0.04 0.08 -0.13 -0.04 1.46 1.41 1ia9A1 LYS 1727 HG3 0.05 0.11 -0.03 -0.04 1.46 1.55 1ia9A1 LYS 1727 HD2 0.08 -0.01 -0.05 -0.04 1.69 1.68 1ia9A1 LYS 1727 HD3 0.05 -0.06 -0.07 -0.04 1.68 1.56 1ia9A1 LYS 1727 HE2 0.07 -0.15 0.04 -0.04 2.99 2.90 1ia9A1 LYS 1727 HE3 0.09 0.12 0.00 -0.04 2.99 3.16 1ia9A1 TYR 1728 H 0.01 0.73 0.31 -0.55 8.29 8.79 1ia9A1 TYR 1728 HA 0.01 0.07 0.71 -0.75 4.56 4.60 1ia9A1 TYR 1728 HB2 0.01 0.02 0.02 -0.04 3.06 3.07 1ia9A1 TYR 1728 HB3 0.02 -0.03 0.00 -0.04 2.98 2.93 1ia9A1 TYR 1728 HD2 -0.06 -0.02 -0.25 -0.04 7.15 6.78 1ia9A1 TYR 1728 HE2 -0.14 -0.04 -0.23 -0.04 6.85 6.40 1ia9A1 ASN 1729 H 0.14 0.37 0.27 -0.55 8.53 8.76 1ia9A1 ASN 1729 HA 0.11 0.27 0.59 -0.75 4.76 4.97 1ia9A1 ASN 1729 HB2 0.15 0.13 0.19 -0.04 2.88 3.31 1ia9A1 ASN 1729 HB3 0.18 0.07 0.03 -0.04 2.79 3.03 1ia9A1 ASN 1729 HD21 0.07 0.06 0.00 -0.04 7.03 7.12 1ia9A1 ASN 1729 HD22 0.15 0.08 -0.02 -0.04 7.74 7.91 1ia9A1 ASN 1730 H 0.09 0.44 0.20 -0.55 8.53 8.72 1ia9A1 ASN 1730 HA 0.07 0.22 0.96 -0.75 4.76 5.25 1ia9A1 ASN 1730 HB2 0.06 -0.00 0.18 -0.04 2.88 3.08 1ia9A1 ASN 1730 HB3 0.06 0.12 -0.15 -0.04 2.79 2.77 1ia9A1 ASN 1730 HD21 0.05 0.06 -0.01 -0.04 7.03 7.09 1ia9A1 ASN 1730 HD22 0.05 0.11 0.03 -0.04 7.74 7.89 1ia9A1 ASN 1731 H 0.06 0.22 0.18 -0.55 8.53 8.44 1ia9A1 ASN 1731 HA 0.03 0.13 0.43 -0.75 4.76 4.59 1ia9A1 ASN 1731 HB2 0.06 0.02 0.16 -0.04 2.88 3.07 1ia9A1 ASN 1731 HB3 0.05 -0.02 0.15 -0.04 2.79 2.92 1ia9A1 ASN 1731 HD21 0.08 -0.06 -0.01 -0.04 7.03 7.00 1ia9A1 ASN 1731 HD22 0.07 0.36 0.15 -0.04 7.74 8.28 1ia9A1 ASN 1732 H 0.06 0.02 -0.21 -0.55 8.53 7.85 1ia9A1 ASN 1732 HA 0.05 0.17 0.77 -0.75 4.76 5.00 1ia9A1 ASN 1732 HB2 0.05 -0.02 0.02 -0.04 2.88 2.89 1ia9A1 ASN 1732 HB3 0.05 -0.03 0.00 -0.04 2.79 2.77 1ia9A1 ASN 1732 HD21 0.03 0.04 -0.02 -0.04 7.03 7.04 1ia9A1 ASN 1732 HD22 0.04 -0.01 -0.03 -0.04 7.74 7.70 1ia9A1 GLY 1733 H 0.09 0.25 -0.35 -0.55 8.43 7.87 1ia9A1 GLY 1733 HA2 0.29 0.07 0.25 -0.51 4.01 4.11 1ia9A1 GLY 1733 HA3 0.18 0.20 0.51 -0.51 4.01 4.40 1ia9A1 ASP 1734 H 0.09 -0.14 -0.22 -0.55 8.40 7.59 1ia9A1 ASP 1734 HA 0.07 0.17 0.39 -0.75 4.63 4.50 1ia9A1 ASP 1734 HB2 0.06 -0.12 -0.06 -0.04 2.71 2.55 1ia9A1 ASP 1734 HB3 0.05 0.11 -0.01 -0.04 2.70 2.81 1ia9A1 GLU 1735 H 0.07 0.26 0.22 -0.55 8.60 8.61 1ia9A1 GLU 1735 HA 0.13 0.17 1.02 -0.75 4.29 4.85 1ia9A1 GLU 1735 HB2 0.10 0.03 0.05 -0.04 2.09 2.23 1ia9A1 GLU 1735 HB3 0.16 0.03 0.18 -0.04 1.99 2.32 1ia9A1 GLU 1735 HG2 0.26 -0.02 -0.15 -0.04 2.34 2.38 1ia9A1 GLU 1735 HG3 0.16 0.12 -0.16 -0.04 2.34 2.41 1ia9A1 ILE 1736 H 0.10 0.47 0.27 -0.55 8.25 8.54 1ia9A1 ILE 1736 HA 0.04 0.05 0.52 -0.75 4.18 4.03 1ia9A1 ILE 1736 HB 0.03 -0.04 0.10 -0.04 1.89 1.94 1ia9A1 ILE 1736 HG12 0.15 0.09 0.06 -0.04 1.49 1.75 1ia9A1 ILE 1736 HG13 0.09 -0.05 -0.86 -0.04 1.21 0.35 1ia9A1 ILE 1736 HG23 0.02 0.04 0.09 -0.04 0.93 1.03 1ia9A1 ILE 1736 HD13 0.13 -0.02 -0.08 -0.04 0.88 0.86 1ia9A1 ILE 1737 H 0.02 0.13 0.13 -0.55 8.25 7.98 1ia9A1 ILE 1737 HA 0.01 0.21 0.74 -0.75 4.18 4.40 1ia9A1 ILE 1737 HB -0.00 -0.06 0.15 -0.04 1.89 1.94 1ia9A1 ILE 1737 HG12 -0.06 0.06 0.03 -0.04 1.49 1.48 1ia9A1 ILE 1737 HG13 -0.02 0.02 -0.08 -0.04 1.21 1.09 1ia9A1 ILE 1737 HG23 -0.01 -0.00 -0.15 -0.04 0.93 0.72 1ia9A1 ILE 1737 HD13 -0.04 -0.01 0.01 -0.04 0.88 0.80 1ia9A1 PRO 1738 HA 0.06 -0.07 0.44 -0.51 4.44 4.35 1ia9A1 PRO 1738 HB2 0.05 -0.04 -0.04 -0.04 2.28 2.21 1ia9A1 PRO 1738 HB3 0.06 0.05 -0.14 -0.04 2.02 1.95 1ia9A1 PRO 1738 HG2 0.06 0.02 0.11 -0.04 2.03 2.18 1ia9A1 PRO 1738 HG3 0.09 0.05 0.07 -0.04 2.03 2.19 1ia9A1 PRO 1738 HD2 0.04 0.11 0.24 -0.04 3.68 4.03 1ia9A1 PRO 1738 HD3 0.08 0.27 0.13 -0.04 3.65 4.09 1ia9A1 THR 1739 H 0.03 0.09 0.22 -0.55 8.28 8.07 1ia9A1 THR 1739 HA 0.02 0.26 0.86 -0.75 4.39 4.77 1ia9A1 THR 1739 HB 0.01 0.01 0.17 -0.04 4.32 4.48 1ia9A1 THR 1739 HG23 0.01 0.04 0.01 -0.04 1.22 1.24 1ia9A1 ASN 1740 H 0.02 0.12 -0.01 -0.55 8.53 8.11 1ia9A1 ASN 1740 HA 0.02 0.21 0.45 -0.75 4.76 4.68 1ia9A1 ASN 1740 HB2 -0.00 -0.04 0.16 -0.04 2.88 2.96 1ia9A1 ASN 1740 HB3 0.00 0.27 -0.06 -0.04 2.79 2.96 1ia9A1 ASN 1740 HD21 -0.03 0.04 -0.04 -0.04 7.03 6.95 1ia9A1 ASN 1740 HD22 -0.02 0.13 -0.04 -0.04 7.74 7.76 1ia9A1 THR 1741 H 0.04 0.26 0.14 -0.55 8.28 8.17 1ia9A1 THR 1741 HA 0.05 0.08 0.38 -0.75 4.39 4.14 1ia9A1 THR 1741 HB 0.22 -0.02 0.14 -0.04 4.32 4.62 1ia9A1 THR 1741 HG23 0.18 0.03 -0.05 -0.04 1.22 1.34 1ia9A1 LEU 1742 H -0.19 0.11 -0.17 -0.55 8.37 7.57 1ia9A1 LEU 1742 HA -0.39 0.12 0.37 -0.75 4.35 3.71 1ia9A1 LEU 1742 HB2 -1.15 0.03 0.05 -0.04 1.64 0.53 1ia9A1 LEU 1742 HB3 -0.35 -0.04 0.01 -0.04 1.64 1.23 1ia9A1 LEU 1742 HG -0.35 0.06 -0.35 -0.04 1.64 0.95 1ia9A1 LEU 1742 HD13 -0.50 0.01 -0.10 -0.04 0.93 0.30 1ia9A1 LEU 1742 HD23 -0.33 -0.01 -0.17 -0.04 0.89 0.34 1ia9A1 GLU 1743 H -0.10 0.10 -0.19 -0.55 8.60 7.87 1ia9A1 GLU 1743 HA -0.22 0.12 0.40 -0.75 4.29 3.84 1ia9A1 GLU 1743 HB2 0.02 -0.06 0.13 -0.04 2.09 2.14 1ia9A1 GLU 1743 HB3 0.10 0.09 0.01 -0.04 1.99 2.15 1ia9A1 GLU 1743 HG2 0.31 0.10 -0.03 -0.04 2.34 2.68 1ia9A1 GLU 1743 HG3 0.04 -0.07 -0.00 -0.04 2.34 2.26 1ia9A1 GLU 1744 H -0.01 0.34 -0.28 -0.55 8.60 8.10 1ia9A1 GLU 1744 HA 0.06 0.09 0.47 -0.75 4.29 4.15 1ia9A1 GLU 1744 HB2 0.04 0.21 0.19 -0.04 2.09 2.49 1ia9A1 GLU 1744 HB3 0.07 -0.12 -0.02 -0.04 1.99 1.87 1ia9A1 GLU 1744 HG2 0.07 -0.01 0.05 -0.04 2.34 2.41 1ia9A1 GLU 1744 HG3 0.05 0.02 -0.03 -0.04 2.34 2.33 1ia9A1 ILE 1745 H -0.00 0.52 -0.05 -0.55 8.25 8.17 1ia9A1 ILE 1745 HA 0.10 0.00 0.36 -0.75 4.18 3.88 1ia9A1 ILE 1745 HB -0.03 0.07 0.10 -0.04 1.89 1.99 1ia9A1 ILE 1745 HG12 0.11 0.01 -0.01 -0.04 1.49 1.56 1ia9A1 ILE 1745 HG13 0.09 0.10 0.09 -0.04 1.21 1.44 1ia9A1 ILE 1745 HG23 0.13 0.02 -0.21 -0.04 0.93 0.83 1ia9A1 ILE 1745 HD13 0.23 0.02 -0.11 -0.04 0.88 0.98 1ia9A1 MET 1746 H -0.16 0.42 -0.29 -0.55 8.47 7.89 1ia9A1 MET 1746 HA -0.19 0.06 0.36 -0.75 4.52 3.99 1ia9A1 MET 1746 HB2 -0.42 0.10 0.12 -0.04 2.15 1.91 1ia9A1 MET 1746 HB3 -0.45 -0.06 -0.07 -0.04 2.03 1.41 1ia9A1 MET 1746 HG2 -0.53 0.19 -0.05 -0.04 2.63 2.21 1ia9A1 MET 1746 HG3 -1.49 -0.03 -0.12 -0.04 2.56 0.88 1ia9A1 MET 1746 HE3 -0.30 -0.00 -0.12 -0.04 2.10 1.63 1ia9A1 LEU 1747 H 0.01 0.51 -0.13 -0.55 8.37 8.22 1ia9A1 LEU 1747 HA 0.15 0.01 0.43 -0.75 4.35 4.18 1ia9A1 LEU 1747 HB2 0.15 0.03 0.20 -0.04 1.64 1.98 1ia9A1 LEU 1747 HB3 0.25 -0.00 0.09 -0.04 1.64 1.94 1ia9A1 LEU 1747 HG 0.09 0.28 0.15 -0.04 1.64 2.12 1ia9A1 LEU 1747 HD13 0.13 -0.01 0.03 -0.04 0.93 1.04 1ia9A1 LEU 1747 HD23 0.18 -0.02 -0.01 -0.04 0.89 1.00 1ia9A1 ALA 1748 H 0.12 0.60 -0.17 -0.55 8.40 8.41 1ia9A1 ALA 1748 HA 0.26 -0.01 0.43 -0.75 4.34 4.26 1ia9A1 ALA 1748 HB3 0.18 -0.00 -0.00 -0.04 1.41 1.55 1ia9A1 PHE 1749 H 0.10 0.45 -0.34 -0.55 8.34 7.99 1ia9A1 PHE 1749 HA -0.33 0.03 0.36 -0.75 4.62 3.92 1ia9A1 PHE 1749 HB2 -0.61 0.06 0.09 -0.04 3.15 2.65 1ia9A1 PHE 1749 HB3 -0.22 0.17 0.15 -0.04 3.06 3.12 1ia9A1 PHE 1749 HD2 -0.96 0.02 -0.09 -0.04 7.28 6.22 1ia9A1 PHE 1749 HE2 -0.03 0.03 -0.17 -0.04 7.38 7.18 1ia9A1 PHE 1749 HZ 0.16 0.00 -0.17 -0.04 7.32 7.27 1ia9A1 SER 1750 H 0.09 0.36 -0.12 -0.55 8.46 8.24 1ia9A1 SER 1750 HA -0.24 0.02 0.49 -0.75 4.49 4.02 1ia9A1 SER 1750 HB2 0.03 0.10 0.15 -0.04 3.95 4.19 1ia9A1 SER 1750 HB3 -0.39 -0.03 0.05 -0.04 3.93 3.51 1ia9A1 HIS 1751 H 0.14 0.29 -0.29 -0.55 8.41 8.00 1ia9A1 HIS 1751 HA 0.11 0.03 0.41 -0.75 4.63 4.42 1ia9A1 HIS 1751 HB2 -0.34 -0.01 0.08 -0.04 3.26 2.96 1ia9A1 HIS 1751 HB3 0.08 0.15 0.15 -0.04 3.20 3.55 1ia9A1 HIS 1751 HD2 0.14 -0.08 0.10 -0.04 6.97 7.08 1ia9A1 HIS 1751 HE1 0.12 0.10 -0.16 -0.04 7.75 7.77 1ia9A1 TRP 1752 H 0.21 0.53 -0.07 -0.55 7.97 8.10 1ia9A1 TRP 1752 HA -0.06 0.02 0.39 -0.75 4.62 4.21 1ia9A1 TRP 1752 HB2 0.08 0.01 0.08 -0.04 3.23 3.36 1ia9A1 TRP 1752 HB3 -0.22 0.11 0.18 -0.04 3.23 3.26 1ia9A1 TRP 1752 HD1 0.12 0.04 0.00 -0.04 7.22 7.34 1ia9A1 TRP 1752 HE1 0.03 0.05 -0.04 -0.04 10.20 10.20 1ia9A1 TRP 1752 HE3 -0.43 0.05 -0.17 -0.04 7.59 7.01 1ia9A1 TRP 1752 HZ2 -0.61 0.04 -0.13 -0.04 7.44 6.70 1ia9A1 TRP 1752 HZ3 0.00 -0.02 -0.05 -0.04 7.13 7.02 1ia9A1 TRP 1752 HH2 -0.61 -0.03 -0.08 -0.04 7.19 6.43 1ia9A1 THR 1753 H -0.10 0.56 -0.15 -0.55 8.28 8.04 1ia9A1 THR 1753 HA -0.29 0.01 0.33 -0.75 4.39 3.69 1ia9A1 THR 1753 HB -0.11 -0.06 -0.07 -0.04 4.32 4.04 1ia9A1 THR 1753 HG23 -0.56 0.06 0.01 -0.04 1.22 0.69 1ia9A1 TYR 1754 H 0.08 0.34 -0.19 -0.55 8.29 7.98 1ia9A1 TYR 1754 HA -0.08 0.33 0.51 -0.75 4.56 4.57 1ia9A1 TYR 1754 HB2 0.02 -0.02 0.17 -0.04 3.06 3.18 1ia9A1 TYR 1754 HB3 0.11 0.13 0.17 -0.04 2.98 3.35 1ia9A1 TYR 1754 HD2 0.04 0.04 -0.14 -0.04 7.15 7.04 1ia9A1 TYR 1754 HE2 0.01 0.04 -0.07 -0.04 6.85 6.79 1ia9A1 GLU 1755 H 0.02 0.47 -0.05 -0.55 8.60 8.51 1ia9A1 GLU 1755 HA -0.14 0.00 0.44 -0.75 4.29 3.84 1ia9A1 GLU 1755 HB2 -0.19 0.06 0.14 -0.04 2.09 2.05 1ia9A1 GLU 1755 HB3 -0.10 -0.01 0.05 -0.04 1.99 1.89 1ia9A1 GLU 1755 HG2 0.12 0.16 0.09 -0.04 2.34 2.67 1ia9A1 GLU 1755 HG3 -0.18 -0.03 0.00 -0.04 2.34 2.09 1ia9A1 TYR 1756 H -0.46 0.78 0.02 -0.55 8.29 8.08 1ia9A1 TYR 1756 HA -0.45 0.03 0.44 -0.75 4.56 3.82 1ia9A1 TYR 1756 HB2 -2.00 0.02 0.09 -0.04 3.06 1.13 1ia9A1 TYR 1756 HB3 -1.10 0.04 0.09 -0.04 2.98 1.96 1ia9A1 TYR 1756 HD2 -0.32 0.00 -0.04 -0.04 7.15 6.75 1ia9A1 TYR 1756 HE2 0.09 -0.01 -0.02 -0.04 6.85 6.87 1ia9A1 THR 1757 H -0.26 0.51 -0.29 -0.55 8.28 7.69 1ia9A1 THR 1757 HA -0.32 0.18 0.78 -0.75 4.39 4.28 1ia9A1 THR 1757 HB -0.12 -0.07 0.19 -0.04 4.32 4.27 1ia9A1 THR 1757 HG23 -0.06 0.02 -0.02 -0.04 1.22 1.12 1ia9A1 ARG 1758 H -0.27 0.50 -0.56 -0.55 8.46 7.58 1ia9A1 ARG 1758 HA -0.22 0.11 0.35 -0.75 4.34 3.82 1ia9A1 ARG 1758 HB2 -0.16 0.10 -0.01 -0.04 1.90 1.79 1ia9A1 ARG 1758 HB3 -0.15 -0.05 0.22 -0.04 1.80 1.79 1ia9A1 ARG 1758 HG2 -0.15 0.03 0.04 -0.04 1.67 1.55 1ia9A1 ARG 1758 HG3 -0.20 0.06 -0.16 -0.04 1.67 1.32 1ia9A1 ARG 1758 HD2 -0.11 -0.02 -0.03 -0.04 3.22 3.01 1ia9A1 ARG 1758 HD3 -0.10 -0.03 0.02 -0.04 3.22 3.07 1ia9A1 GLY 1759 H -0.50 0.81 0.01 -0.55 8.43 8.21 1ia9A1 GLY 1759 HA2 -1.69 -0.01 0.25 -0.51 4.01 2.05 1ia9A1 GLY 1759 HA3 -0.58 0.05 0.40 -0.51 4.01 3.38 1ia9A1 GLU 1760 H -0.23 0.41 -0.49 -0.55 8.60 7.74 1ia9A1 GLU 1760 HA -0.05 0.05 0.58 -0.75 4.29 4.11 1ia9A1 GLU 1760 HB2 -0.10 0.13 0.06 -0.04 2.09 2.14 1ia9A1 GLU 1760 HB3 -0.08 0.04 0.11 -0.04 1.99 2.02 1ia9A1 GLU 1760 HG2 0.01 -0.06 -0.06 -0.04 2.34 2.18 1ia9A1 GLU 1760 HG3 -0.01 -0.08 0.07 -0.04 2.34 2.28 1ia9A1 LEU 1761 H -0.09 0.21 0.03 -0.55 8.37 7.97 1ia9A1 LEU 1761 HA 0.03 0.27 1.10 -0.75 4.35 5.00 1ia9A1 LEU 1761 HB2 -0.03 0.02 -0.05 -0.04 1.64 1.54 1ia9A1 LEU 1761 HB3 -0.06 -0.06 -0.04 -0.04 1.64 1.44 1ia9A1 LEU 1761 HG 0.03 -0.04 -0.32 -0.04 1.64 1.27 1ia9A1 LEU 1761 HD13 0.05 -0.00 -0.09 -0.04 0.93 0.84 1ia9A1 LEU 1761 HD23 0.17 0.02 -0.08 -0.04 0.89 0.96 1ia9A1 LEU 1762 H -0.02 0.49 0.27 -0.55 8.37 8.56 1ia9A1 LEU 1762 HA -0.04 0.14 0.66 -0.75 4.35 4.37 1ia9A1 LEU 1762 HB2 0.09 0.10 -0.15 -0.04 1.64 1.64 1ia9A1 LEU 1762 HB3 -0.03 -0.07 0.01 -0.04 1.64 1.50 1ia9A1 LEU 1762 HG -0.29 -0.06 -0.47 -0.04 1.64 0.77 1ia9A1 LEU 1762 HD13 -0.44 -0.02 0.01 -0.04 0.93 0.44 1ia9A1 LEU 1762 HD23 -0.37 -0.01 -0.13 -0.04 0.89 0.34 1ia9A1 VAL 1763 H -0.15 0.25 0.13 -0.55 8.24 7.92 1ia9A1 VAL 1763 HA -0.09 0.25 1.06 -0.75 4.13 4.60 1ia9A1 VAL 1763 HB -0.02 -0.01 0.12 -0.04 2.12 2.17 1ia9A1 VAL 1763 HG13 0.12 -0.00 -0.19 -0.04 0.97 0.86 1ia9A1 VAL 1763 HG23 -0.05 -0.00 -0.10 -0.04 0.95 0.75 1ia9A1 LEU 1764 H -0.05 0.66 0.28 -0.55 8.37 8.71 1ia9A1 LEU 1764 HA -0.07 0.17 0.77 -0.75 4.35 4.47 1ia9A1 LEU 1764 HB2 -0.05 0.01 -0.05 -0.04 1.64 1.51 1ia9A1 LEU 1764 HB3 -0.03 -0.07 -0.12 -0.04 1.64 1.38 1ia9A1 LEU 1764 HG -0.27 -0.02 -0.38 -0.04 1.64 0.94 1ia9A1 LEU 1764 HD13 -0.11 0.02 -0.06 -0.04 0.93 0.74 1ia9A1 LEU 1764 HD23 -0.58 0.06 -0.01 -0.04 0.89 0.32 1ia9A1 ASP 1765 H 0.04 0.13 -0.21 -0.55 8.40 7.82 1ia9A1 ASP 1765 HA 0.09 0.18 0.36 -0.75 4.63 4.50 1ia9A1 ASP 1765 HB2 0.07 -0.08 -0.40 -0.04 2.71 2.26 1ia9A1 ASP 1765 HB3 0.11 0.24 0.34 -0.04 2.70 3.35 1ia9A1 LEU 1766 H 0.13 -0.00 -0.12 -0.55 8.37 7.82 1ia9A1 LEU 1766 HA 0.20 0.13 0.42 -0.75 4.35 4.35 1ia9A1 LEU 1766 HB2 0.20 -0.15 0.07 -0.04 1.64 1.72 1ia9A1 LEU 1766 HB3 0.11 0.05 -0.06 -0.04 1.64 1.70 1ia9A1 LEU 1766 HG 0.14 -0.06 -0.15 -0.04 1.64 1.53 1ia9A1 LEU 1766 HD13 0.15 -0.02 -0.06 -0.04 0.93 0.96 1ia9A1 LEU 1766 HD23 0.34 0.03 -0.22 -0.04 0.89 1.00 1ia9A1 GLN 1767 H 0.09 0.30 0.25 -0.55 8.47 8.57 1ia9A1 GLN 1767 HA -0.14 0.13 0.73 -0.75 4.36 4.33 1ia9A1 GLN 1767 HB2 -0.08 -0.03 -0.08 -0.04 2.15 1.92 1ia9A1 GLN 1767 HB3 0.04 -0.04 -0.17 -0.04 2.02 1.81 1ia9A1 GLN 1767 HG2 0.15 0.21 -0.01 -0.04 2.40 2.71 1ia9A1 GLN 1767 HG3 0.22 -0.02 -0.12 -0.04 2.39 2.43 1ia9A1 GLN 1767 HE21 0.14 -0.19 0.04 -0.04 6.97 6.91 1ia9A1 GLN 1767 HE22 0.16 0.45 0.11 -0.04 7.69 8.37 1ia9A1 GLY 1768 H -0.69 0.60 0.32 -0.55 8.43 8.11 1ia9A1 GLY 1768 HA2 -1.14 -0.04 0.27 -0.51 4.01 2.59 1ia9A1 GLY 1768 HA3 -0.31 0.36 0.84 -0.51 4.01 4.39 1ia9A1 VAL 1769 H -0.16 0.55 0.16 -0.55 8.24 8.24 1ia9A1 VAL 1769 HA -0.11 0.22 0.91 -0.75 4.13 4.39 1ia9A1 VAL 1769 HB -0.03 -0.03 0.01 -0.04 2.12 2.03 1ia9A1 VAL 1769 HG13 -0.02 0.05 -0.17 -0.04 0.97 0.80 1ia9A1 VAL 1769 HG23 0.02 0.02 -0.61 -0.04 0.95 0.33 1ia9A1 GLY 1770 H -0.02 0.14 0.08 -0.55 8.43 8.09 1ia9A1 GLY 1770 HA2 -0.06 -0.01 0.30 -0.51 4.01 3.73 1ia9A1 GLY 1770 HA3 -0.05 0.03 0.45 -0.51 4.01 3.93 1ia9A1 GLU 1771 H -0.07 0.13 0.17 -0.55 8.60 8.28 1ia9A1 GLU 1771 HA -0.20 0.13 0.53 -0.75 4.29 3.99 1ia9A1 GLU 1771 HB2 -0.11 0.20 -0.06 -0.04 2.09 2.07 1ia9A1 GLU 1771 HB3 -0.08 -0.11 -0.06 -0.04 1.99 1.70 1ia9A1 GLU 1771 HG2 -0.02 -0.11 0.11 -0.04 2.34 2.28 1ia9A1 GLU 1771 HG3 -0.04 0.11 -0.06 -0.04 2.34 2.31 1ia9A1 ASN 1772 H -0.10 0.37 -0.19 -0.55 8.53 8.07 1ia9A1 ASN 1772 HA -0.16 0.25 0.85 -0.75 4.76 4.95 1ia9A1 ASN 1772 HB2 -0.06 0.04 0.18 -0.04 2.88 3.00 1ia9A1 ASN 1772 HB3 -0.05 0.01 0.01 -0.04 2.79 2.72 1ia9A1 ASN 1772 HD21 -0.03 -0.01 -0.00 -0.04 7.03 6.95 1ia9A1 ASN 1772 HD22 -0.04 0.07 0.08 -0.04 7.74 7.81 1ia9A1 LEU 1773 H -0.32 0.87 0.47 -0.55 8.37 8.85 1ia9A1 LEU 1773 HA -0.17 0.28 1.05 -0.75 4.35 4.76 1ia9A1 LEU 1773 HB2 -1.40 -0.04 -0.07 -0.04 1.64 0.08 1ia9A1 LEU 1773 HB3 -0.34 -0.02 0.08 -0.04 1.64 1.32 1ia9A1 LEU 1773 HG -0.46 0.06 -0.33 -0.04 1.64 0.87 1ia9A1 LEU 1773 HD13 -0.69 -0.02 -0.14 -0.04 0.93 0.04 1ia9A1 LEU 1773 HD23 -0.13 -0.02 -0.39 -0.04 0.89 0.31 1ia9A1 THR 1774 H 0.09 0.68 0.38 -0.55 8.28 8.88 1ia9A1 THR 1774 HA 0.32 0.07 0.64 -0.75 4.39 4.67 1ia9A1 THR 1774 HB 0.16 0.04 -0.21 -0.04 4.32 4.27 1ia9A1 THR 1774 HG23 0.30 0.01 -0.25 -0.04 1.22 1.24 1ia9A1 ASP 1775 H 0.18 0.11 0.12 -0.55 8.40 8.26 1ia9A1 ASP 1775 HA 0.13 0.02 0.34 -0.75 4.63 4.36 1ia9A1 ASP 1775 HB2 0.22 0.22 -0.08 -0.04 2.71 3.02 1ia9A1 ASP 1775 HB3 0.14 -0.06 0.22 -0.04 2.70 2.96 1ia9A1 PRO 1776 HA 0.14 0.36 0.60 -0.51 4.44 5.03 1ia9A1 PRO 1776 HB2 -0.08 0.01 -0.14 -0.04 2.28 2.03 1ia9A1 PRO 1776 HB3 0.28 0.01 -0.10 -0.04 2.02 2.16 1ia9A1 PRO 1776 HG2 -0.15 -0.01 -0.19 -0.04 2.03 1.64 1ia9A1 PRO 1776 HG3 -0.69 0.03 -0.07 -0.04 2.03 1.27 1ia9A1 PRO 1776 HD2 0.08 -0.01 0.10 -0.04 3.68 3.81 1ia9A1 PRO 1776 HD3 0.33 0.04 -0.27 -0.04 3.65 3.71 1ia9A1 SER 1777 H 0.04 0.67 0.14 -0.55 8.46 8.76 1ia9A1 SER 1777 HA 0.04 0.15 0.75 -0.75 4.49 4.67 1ia9A1 SER 1777 HB2 0.03 -0.10 -0.06 -0.04 3.95 3.77 1ia9A1 SER 1777 HB3 0.05 0.00 -0.13 -0.04 3.93 3.81 1ia9A1 VAL 1778 H -0.05 0.15 0.06 -0.55 8.24 7.85 1ia9A1 VAL 1778 HA -0.18 0.20 0.88 -0.75 4.13 4.27 1ia9A1 VAL 1778 HB -0.72 -0.10 0.17 -0.04 2.12 1.43 1ia9A1 VAL 1778 HG13 -0.82 0.02 -0.17 -0.04 0.97 -0.05 1ia9A1 VAL 1778 HG23 -0.31 0.02 -0.12 -0.04 0.95 0.49 1ia9A1 ILE 1779 H -0.08 0.86 0.34 -0.55 8.25 8.82 1ia9A1 ILE 1779 HA 0.08 0.25 1.01 -0.75 4.18 4.76 1ia9A1 ILE 1779 HB -0.01 -0.01 0.07 -0.04 1.89 1.91 1ia9A1 ILE 1779 HG12 0.03 -0.03 -0.25 -0.04 1.49 1.20 1ia9A1 ILE 1779 HG13 -0.01 -0.05 -0.38 -0.04 1.21 0.73 1ia9A1 ILE 1779 HG23 0.05 -0.01 -0.31 -0.04 0.93 0.61 1ia9A1 ILE 1779 HD13 -0.03 -0.02 -0.13 -0.04 0.88 0.65 1ia9A1 LYS 1780 H 0.14 0.93 0.33 -0.55 8.42 9.27 1ia9A1 LYS 1780 HA 0.12 0.22 0.78 -0.75 4.32 4.68 1ia9A1 LYS 1780 HB2 0.10 0.04 0.37 -0.04 1.87 2.34 1ia9A1 LYS 1780 HB3 0.09 -0.05 0.19 -0.04 1.79 1.98 1ia9A1 LYS 1780 HG2 0.42 -0.04 -0.05 -0.04 1.46 1.74 1ia9A1 LYS 1780 HG3 0.24 0.05 -0.11 -0.04 1.46 1.60 1ia9A1 LYS 1780 HD2 0.06 -0.01 0.02 -0.04 1.69 1.72 1ia9A1 LYS 1780 HD3 -0.01 -0.03 -0.05 -0.04 1.68 1.55 1ia9A1 LYS 1780 HE2 0.03 0.08 0.08 -0.04 2.99 3.13 1ia9A1 LYS 1780 HE3 -0.03 -0.06 -0.00 -0.04 2.99 2.85 1ia9A1 ALA 1781 H 0.08 0.40 0.03 -0.55 8.40 8.36 1ia9A1 ALA 1781 HA 0.08 -0.07 0.20 -0.75 4.34 3.80 1ia9A1 ALA 1781 HB3 0.19 0.04 -0.11 -0.04 1.41 1.49 1ia9A1 GLU 1782 H 0.05 0.06 -0.51 -0.55 8.60 7.65 1ia9A1 GLU 1782 HA 0.04 0.22 0.88 -0.75 4.29 4.68 1ia9A1 GLU 1782 HB2 0.02 -0.02 0.02 -0.04 2.09 2.06 1ia9A1 GLU 1782 HB3 0.02 -0.06 0.08 -0.04 1.99 1.99 1ia9A1 GLU 1782 HG2 0.01 0.04 -0.09 -0.04 2.34 2.26 1ia9A1 GLU 1782 HG3 0.01 0.05 -0.06 -0.04 2.34 2.30 1ia9A1 GLU 1783 H 0.04 0.42 0.01 -0.55 8.60 8.53 1ia9A1 GLU 1783 HA 0.02 0.02 0.49 -0.75 4.29 4.05 1ia9A1 GLU 1783 HB2 0.03 0.14 0.21 -0.04 2.09 2.42 1ia9A1 GLU 1783 HB3 0.02 -0.10 -0.10 -0.04 1.99 1.78 1ia9A1 GLU 1783 HG2 0.00 0.38 -0.10 -0.04 2.34 2.58 1ia9A1 GLU 1783 HG3 -0.00 -0.23 0.01 -0.04 2.34 2.08 1ia9A1 LYS 1784 H 0.01 0.13 0.13 -0.55 8.42 8.13 1ia9A1 LYS 1784 HA 0.02 0.23 0.74 -0.75 4.32 4.55 1ia9A1 LYS 1784 HB2 0.00 -0.03 0.11 -0.04 1.87 1.91 1ia9A1 LYS 1784 HB3 0.01 -0.03 0.20 -0.04 1.79 1.92 1ia9A1 LYS 1784 HG2 0.02 0.12 -0.01 -0.04 1.46 1.54 1ia9A1 LYS 1784 HG3 0.01 -0.04 0.03 -0.04 1.46 1.43 1ia9A1 LYS 1784 HD2 0.02 -0.07 0.00 -0.04 1.69 1.60 1ia9A1 LYS 1784 HD3 0.02 0.05 -0.07 -0.04 1.68 1.64 1ia9A1 LYS 1784 HE2 0.03 0.33 -0.13 -0.04 2.99 3.18 1ia9A1 LYS 1784 HE3 0.03 -0.07 -0.01 -0.04 2.99 2.90 1ia9A1 ARG 1785 H 0.00 0.25 -0.44 -0.55 8.46 7.72 1ia9A1 ARG 1785 HA -0.01 0.11 0.66 -0.75 4.34 4.34 1ia9A1 ARG 1785 HB2 -0.04 -0.07 0.01 -0.04 1.90 1.76 1ia9A1 ARG 1785 HB3 -0.02 0.16 -0.11 -0.04 1.80 1.79 1ia9A1 ARG 1785 HG2 -0.02 -0.03 0.04 -0.04 1.67 1.62 1ia9A1 ARG 1785 HG3 -0.04 0.04 -0.07 -0.04 1.67 1.56 1ia9A1 ARG 1785 HD2 -0.02 0.08 -0.04 -0.04 3.22 3.20 1ia9A1 ARG 1785 HD3 -0.02 0.08 -0.14 -0.04 3.22 3.10 1ia9A1 SER 1786 H -0.01 0.19 0.08 -0.55 8.46 8.18 1ia9A1 SER 1786 HA 0.01 0.11 0.32 -0.75 4.49 4.18 1ia9A1 SER 1786 HB2 -0.02 0.01 0.08 -0.04 3.95 3.98 1ia9A1 SER 1786 HB3 0.01 0.07 0.01 -0.04 3.93 3.98 1ia9A1 CYS 1787 H -0.06 0.06 -0.19 -0.55 8.50 7.76 1ia9A1 CYS 1787 HA -0.17 0.08 0.37 -0.75 4.58 4.11 1ia9A1 CYS 1787 HB2 -0.18 0.08 0.02 -0.04 2.97 2.85 1ia9A1 CYS 1787 HB3 -0.14 -0.01 0.09 -0.04 2.97 2.87 1ia9A1 ASP 1788 H -0.04 0.27 -0.54 -0.55 8.40 7.54 1ia9A1 ASP 1788 HA -0.04 0.25 0.82 -0.75 4.63 4.90 1ia9A1 ASP 1788 HB2 -0.02 -0.03 0.07 -0.04 2.71 2.68 1ia9A1 ASP 1788 HB3 -0.04 0.03 0.14 -0.04 2.70 2.80 1ia9A1 MET 1789 H 0.01 0.51 -0.14 -0.55 8.47 8.31 1ia9A1 MET 1789 HA 0.06 0.18 0.87 -0.75 4.52 4.88 1ia9A1 MET 1789 HB2 0.03 -0.10 0.17 -0.04 2.15 2.21 1ia9A1 MET 1789 HB3 0.06 -0.06 -0.08 -0.04 2.03 1.91 1ia9A1 MET 1789 HG2 0.05 0.05 -0.06 -0.04 2.63 2.62 1ia9A1 MET 1789 HG3 0.03 -0.00 -0.17 -0.04 2.56 2.38 1ia9A1 MET 1789 HE3 0.04 -0.03 -0.20 -0.04 2.10 1.87 1ia9A1 VAL 1790 H 0.10 0.21 0.06 -0.55 8.24 8.06 1ia9A1 VAL 1790 HA 0.20 0.27 1.12 -0.75 4.13 4.96 1ia9A1 VAL 1790 HB 0.21 0.15 -0.04 -0.04 2.12 2.40 1ia9A1 VAL 1790 HG13 0.14 -0.06 -0.08 -0.04 0.97 0.93 1ia9A1 VAL 1790 HG23 0.10 -0.01 -0.14 -0.04 0.95 0.86 1ia9A1 PHE 1791 H 0.44 0.41 0.25 -0.55 8.34 8.88 1ia9A1 PHE 1791 HA 0.10 0.07 0.39 -0.75 4.62 4.42 1ia9A1 PHE 1791 HB2 0.06 -0.11 0.24 -0.04 3.15 3.29 1ia9A1 PHE 1791 HB3 0.07 0.01 -0.02 -0.04 3.06 3.08 1ia9A1 PHE 1791 HD2 0.04 0.00 -0.06 -0.04 7.28 7.22 1ia9A1 PHE 1791 HE2 0.02 0.01 -0.09 -0.04 7.38 7.28 1ia9A1 PHE 1791 HZ 0.02 0.02 -0.07 -0.04 7.32 7.25 1ia9A1 GLY 1792 H 0.27 -0.00 -0.03 -0.55 8.43 8.12 1ia9A1 GLY 1792 HA2 0.18 0.22 0.77 -0.51 4.01 4.67 1ia9A1 GLY 1792 HA3 0.15 0.03 0.10 -0.51 4.01 3.78 1ia9A1 PRO 1793 HA 0.46 0.03 0.39 -0.51 4.44 4.81 1ia9A1 PRO 1793 HB2 0.10 -0.03 0.09 -0.04 2.28 2.41 1ia9A1 PRO 1793 HB3 -0.32 -0.00 0.05 -0.04 2.02 1.71 1ia9A1 PRO 1793 HG2 -0.92 0.02 0.09 -0.04 2.03 1.19 1ia9A1 PRO 1793 HG3 -1.53 0.06 0.09 -0.04 2.03 0.61 1ia9A1 PRO 1793 HD2 0.01 0.07 0.14 -0.04 3.68 3.86 1ia9A1 PRO 1793 HD3 -0.25 0.14 0.17 -0.04 3.65 3.67 1ia9A1 ALA 1794 H 0.32 0.25 0.21 -0.55 8.40 8.63 1ia9A1 ALA 1794 HA 0.16 0.04 0.56 -0.75 4.34 4.34 1ia9A1 ALA 1794 HB3 0.14 0.03 -0.15 -0.04 1.41 1.39 1ia9A1 ASN 1795 H 0.12 0.15 0.06 -0.55 8.53 8.31 1ia9A1 ASN 1795 HA 0.10 0.13 0.63 -0.75 4.76 4.86 1ia9A1 ASN 1795 HB2 0.08 -0.04 0.20 -0.04 2.88 3.08 1ia9A1 ASN 1795 HB3 0.07 0.03 0.02 -0.04 2.79 2.88 1ia9A1 ASN 1795 HD21 0.10 0.01 -0.11 -0.04 7.03 6.99 1ia9A1 ASN 1795 HD22 0.08 -0.02 0.01 -0.04 7.74 7.78 1ia9A1 LEU 1796 H 0.07 0.30 0.18 -0.55 8.37 8.37 1ia9A1 LEU 1796 HA 0.05 0.18 0.99 -0.75 4.35 4.82 1ia9A1 LEU 1796 HB2 0.07 0.07 -0.08 -0.04 1.64 1.65 1ia9A1 LEU 1796 HB3 0.05 -0.01 -0.22 -0.04 1.64 1.42 1ia9A1 LEU 1796 HG 0.04 0.04 0.01 -0.04 1.64 1.69 1ia9A1 LEU 1796 HD13 0.07 0.01 -0.36 -0.04 0.93 0.62 1ia9A1 LEU 1796 HD23 0.05 0.01 -0.18 -0.04 0.89 0.73 1ia9A1 GLY 1797 H 0.04 0.26 0.14 -0.55 8.43 8.32 1ia9A1 GLY 1797 HA2 0.03 0.21 0.92 -0.51 4.01 4.66 1ia9A1 GLY 1797 HA3 0.03 0.05 0.33 -0.51 4.01 3.91 1ia9A1 GLU 1798 H 0.02 0.22 0.12 -0.55 8.60 8.42 1ia9A1 GLU 1798 HA 0.02 0.10 0.27 -0.75 4.29 3.93 1ia9A1 GLU 1798 HB2 0.01 -0.01 0.09 -0.04 2.09 2.14 1ia9A1 GLU 1798 HB3 0.02 0.10 0.04 -0.04 1.99 2.11 1ia9A1 GLU 1798 HG2 0.01 0.02 -0.05 -0.04 2.34 2.28 1ia9A1 GLU 1798 HG3 0.01 -0.05 0.07 -0.04 2.34 2.32 1ia9A1 ASP 1799 H 0.03 -0.06 -0.86 -0.55 8.40 6.96 1ia9A1 ASP 1799 HA 0.03 0.18 0.62 -0.75 4.63 4.70 1ia9A1 ASP 1799 HB2 0.03 0.03 0.03 -0.04 2.71 2.75 1ia9A1 ASP 1799 HB3 0.02 0.04 0.01 -0.04 2.70 2.73 1ia9A1 ALA 1800 H 0.03 0.79 -0.02 -0.55 8.40 8.65 1ia9A1 ALA 1800 HA 0.05 0.02 0.34 -0.75 4.34 4.00 1ia9A1 ALA 1800 HB3 0.03 -0.02 0.10 -0.04 1.41 1.48 1ia9A1 ILE 1801 H 0.04 0.00 -0.18 -0.55 8.25 7.55 1ia9A1 ILE 1801 HA 0.02 0.05 0.35 -0.75 4.18 3.86 1ia9A1 ILE 1801 HB 0.04 -0.03 0.06 -0.04 1.89 1.91 1ia9A1 ILE 1801 HG12 0.06 0.30 0.06 -0.04 1.49 1.88 1ia9A1 ILE 1801 HG13 0.04 -0.09 -0.02 -0.04 1.21 1.09 1ia9A1 ILE 1801 HG23 0.04 0.04 -0.05 -0.04 0.93 0.92 1ia9A1 ILE 1801 HD13 0.04 0.05 -0.05 -0.04 0.88 0.87 1ia9A1 LYS 1802 H 0.03 0.12 -0.09 -0.55 8.42 7.93 1ia9A1 LYS 1802 HA 0.00 0.08 0.41 -0.75 4.32 4.06 1ia9A1 LYS 1802 HB2 0.02 0.02 0.11 -0.04 1.87 1.98 1ia9A1 LYS 1802 HB3 0.02 0.02 0.15 -0.04 1.79 1.95 1ia9A1 LYS 1802 HG2 0.01 0.01 -0.32 -0.04 1.46 1.12 1ia9A1 LYS 1802 HG3 0.01 0.02 0.00 -0.04 1.46 1.45 1ia9A1 LYS 1802 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.62 1ia9A1 LYS 1802 HD3 0.02 0.00 0.00 -0.04 1.68 1.66 1ia9A1 LYS 1802 HE2 0.02 0.02 0.07 -0.04 2.99 3.07 1ia9A1 LYS 1802 HE3 0.02 0.01 -0.05 -0.04 2.99 2.92 1ia9A1 ASN 1803 H 0.04 0.84 -0.13 -0.55 8.53 8.73 1ia9A1 ASN 1803 HA 0.02 -0.02 0.38 -0.75 4.76 4.38 1ia9A1 ASN 1803 HB2 0.06 0.06 -0.07 -0.04 2.88 2.88 1ia9A1 ASN 1803 HB3 0.06 0.17 -0.03 -0.04 2.79 2.95 1ia9A1 ASN 1803 HD21 0.03 -0.07 -0.04 -0.04 7.03 6.90 1ia9A1 ASN 1803 HD22 0.04 -0.05 -0.12 -0.04 7.74 7.56 1ia9A1 PHE 1804 H 0.15 0.68 -0.10 -0.55 8.34 8.51 1ia9A1 PHE 1804 HA -0.01 -0.01 0.44 -0.75 4.62 4.28 1ia9A1 PHE 1804 HB2 -0.05 -0.03 0.07 -0.04 3.15 3.10 1ia9A1 PHE 1804 HB3 -0.13 0.12 0.14 -0.04 3.06 3.15 1ia9A1 PHE 1804 HD2 -0.15 0.02 -0.04 -0.04 7.28 7.07 1ia9A1 PHE 1804 HE2 -0.16 0.00 -0.07 -0.04 7.38 7.11 1ia9A1 PHE 1804 HZ -0.43 -0.03 -0.08 -0.04 7.32 6.74 1ia9A1 ARG 1805 H -0.03 0.59 -0.09 -0.55 8.46 8.37 1ia9A1 ARG 1805 HA -0.31 -0.04 0.38 -0.75 4.34 3.62 1ia9A1 ARG 1805 HB2 -0.07 0.04 0.10 -0.04 1.90 1.93 1ia9A1 ARG 1805 HB3 -0.10 0.10 -0.06 -0.04 1.80 1.70 1ia9A1 ARG 1805 HG2 -0.29 -0.09 0.02 -0.04 1.67 1.28 1ia9A1 ARG 1805 HG3 -0.14 0.19 0.07 -0.04 1.67 1.76 1ia9A1 ARG 1805 HD2 -0.12 -0.06 -0.05 -0.04 3.22 2.95 1ia9A1 ARG 1805 HD3 -0.03 -0.07 -0.04 -0.04 3.22 3.04 1ia9A1 ALA 1806 H -0.07 0.47 -0.23 -0.55 8.40 8.02 1ia9A1 ALA 1806 HA -0.06 0.02 0.53 -0.75 4.34 4.07 1ia9A1 ALA 1806 HB3 -0.02 -0.03 0.09 -0.04 1.41 1.41 1ia9A1 LYS 1807 H -0.09 0.60 0.01 -0.55 8.42 8.39 1ia9A1 LYS 1807 HA -0.05 0.06 0.64 -0.75 4.32 4.22 1ia9A1 LYS 1807 HB2 -0.01 0.09 0.09 -0.04 1.87 2.00 1ia9A1 LYS 1807 HB3 -0.00 -0.11 -0.02 -0.04 1.79 1.62 1ia9A1 LYS 1807 HG2 -0.00 -0.09 -0.04 -0.04 1.46 1.29 1ia9A1 LYS 1807 HG3 -0.01 -0.03 -0.03 -0.04 1.46 1.35 1ia9A1 LYS 1807 HD2 0.02 -0.11 -0.03 -0.04 1.69 1.53 1ia9A1 LYS 1807 HD3 0.04 0.10 -0.08 -0.04 1.68 1.69 1ia9A1 LYS 1807 HE2 0.05 0.10 -0.44 -0.04 2.99 2.67 1ia9A1 LYS 1807 HE3 0.03 -0.06 -0.12 -0.04 2.99 2.80 1ia9A1 HIS 1808 H -0.33 0.69 0.11 -0.55 8.41 8.34 1ia9A1 HIS 1808 HA -0.21 -0.07 0.36 -0.75 4.63 3.95 1ia9A1 HIS 1808 HB2 -1.64 -0.03 0.11 -0.04 3.26 1.66 1ia9A1 HIS 1808 HB3 -0.79 0.09 0.07 -0.04 3.20 2.53 1ia9A1 HIS 1808 HD2 -0.58 -0.02 -0.13 -0.04 6.97 6.19 1ia9A1 HIS 1808 HE1 0.10 -0.05 -0.20 -0.04 7.75 7.56 1ia9A1 HIS 1809 H -0.30 0.11 0.15 -0.55 8.41 7.83 1ia9A1 HIS 1809 HA -0.36 0.18 0.98 -0.75 4.63 4.66 1ia9A1 HIS 1809 HB2 -0.14 0.13 0.02 -0.04 3.26 3.23 1ia9A1 HIS 1809 HB3 -0.13 -0.07 0.18 -0.04 3.20 3.13 1ia9A1 HIS 1809 HD2 -0.09 0.03 0.05 -0.04 6.97 6.91 1ia9A1 HIS 1809 HE1 -0.03 -0.11 0.01 -0.04 7.75 7.58 1ia9A1 CYS 1810 H -0.57 0.17 0.08 -0.55 8.50 7.62 1ia9A1 CYS 1810 HA -0.08 0.01 0.45 -0.75 4.58 4.20 1ia9A1 CYS 1810 HB2 -0.19 0.00 0.08 -0.04 2.97 2.82 1ia9A1 CYS 1810 HB3 -0.00 0.00 -0.02 -0.04 2.97 2.91 1ia9A1 ASN 1811 H 0.07 0.01 0.23 -0.55 8.53 8.29 1ia9A1 ASN 1811 HA 0.00 0.31 0.86 -0.75 4.76 5.18 1ia9A1 ASN 1811 HB2 0.07 -0.14 0.21 -0.04 2.88 2.99 1ia9A1 ASN 1811 HB3 0.10 0.22 0.01 -0.04 2.79 3.08 1ia9A1 ASN 1811 HD21 0.15 0.18 0.12 -0.04 7.03 7.43 1ia9A1 ASN 1811 HD22 0.13 0.15 0.06 -0.04 7.74 8.04 1ia9A1 SER 1812 H 0.05 0.22 0.15 -0.55 8.46 8.33 1ia9A1 SER 1812 HA 0.04 0.13 0.37 -0.75 4.49 4.26 1ia9A1 SER 1812 HB2 0.03 0.08 0.07 -0.04 3.95 4.10 1ia9A1 SER 1812 HB3 0.04 0.05 0.13 -0.04 3.93 4.11 1ia9A1 CYS 1813 H 0.08 0.02 -0.33 -0.55 8.50 7.72 1ia9A1 CYS 1813 HA 0.07 0.18 0.52 -0.75 4.58 4.60 1ia9A1 CYS 1813 HB2 0.08 -0.04 -0.05 -0.04 2.97 2.92 1ia9A1 CYS 1813 HB3 0.12 -0.01 -0.07 -0.04 2.97 2.97 1ia9A1 CYS 1814 H 0.12 -0.02 -0.09 -0.55 8.50 7.96 1ia9A1 CYS 1814 HA 0.16 0.12 0.40 -0.75 4.58 4.51 1ia9A1 CYS 1814 HB2 0.13 0.06 0.21 -0.04 2.97 3.32 1ia9A1 CYS 1814 HB3 0.24 0.14 0.00 -0.04 2.97 3.31 1ia9A1 ARG 1815 H 0.07 0.37 -0.28 -0.55 8.46 8.06 1ia9A1 ARG 1815 HA 0.05 0.12 0.48 -0.75 4.34 4.23 1ia9A1 ARG 1815 HB2 0.04 -0.02 0.06 -0.04 1.90 1.93 1ia9A1 ARG 1815 HB3 0.03 0.02 -0.07 -0.04 1.80 1.75 1ia9A1 ARG 1815 HG2 0.02 0.00 -0.03 -0.04 1.67 1.63 1ia9A1 ARG 1815 HG3 0.03 0.04 -0.06 -0.04 1.67 1.64 1ia9A1 ARG 1815 HD2 0.00 0.00 -0.10 -0.04 3.22 3.08 1ia9A1 ARG 1815 HD3 0.01 0.01 -0.21 -0.04 3.22 2.99 1ia9A1 LYS 1816 H 0.05 0.32 -0.21 -0.55 8.42 8.03 1ia9A1 LYS 1816 HA 0.03 0.00 0.42 -0.75 4.32 4.02 1ia9A1 LYS 1816 HB2 0.04 0.02 0.28 -0.04 1.87 2.17 1ia9A1 LYS 1816 HB3 0.01 -0.02 -0.03 -0.04 1.79 1.72 1ia9A1 LYS 1816 HG2 0.01 -0.04 0.05 -0.04 1.46 1.44 1ia9A1 LYS 1816 HG3 0.03 0.11 0.09 -0.04 1.46 1.65 1ia9A1 LYS 1816 HD2 0.03 -0.11 -0.09 -0.04 1.69 1.48 1ia9A1 LYS 1816 HD3 0.00 0.01 -0.15 -0.04 1.68 1.50 1ia9A1 LYS 1816 HE2 0.00 0.15 -0.04 -0.04 2.99 3.06 1ia9A1 LYS 1816 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.90 1ia9A1 LEU 1817 H 0.08 0.43 -0.33 -0.55 8.37 8.00 1ia9A1 LEU 1817 HA 0.06 0.10 0.54 -0.75 4.35 4.30 1ia9A1 LEU 1817 HB2 0.14 0.02 0.07 -0.04 1.64 1.84 1ia9A1 LEU 1817 HB3 0.23 -0.01 0.09 -0.04 1.64 1.91 1ia9A1 LEU 1817 HG 0.09 -0.00 -0.02 -0.04 1.64 1.66 1ia9A1 LEU 1817 HD13 0.32 -0.05 -0.12 -0.04 0.93 1.05 1ia9A1 LEU 1817 HD23 -0.05 0.01 0.01 -0.04 0.89 0.83 1ia9A1 LYS 1818 H 0.05 0.35 -0.69 -0.55 8.42 7.58 1ia9A1 LYS 1818 HA 0.04 0.01 0.28 -0.75 4.32 3.90 1ia9A1 LYS 1818 HB2 0.05 0.17 -0.20 -0.04 1.87 1.85 1ia9A1 LYS 1818 HB3 0.04 -0.09 0.19 -0.04 1.79 1.89 1ia9A1 LYS 1818 HG2 0.03 -0.04 0.02 -0.04 1.46 1.43 1ia9A1 LYS 1818 HG3 0.03 0.11 -0.14 -0.04 1.46 1.42 1ia9A1 LYS 1818 HD2 0.03 0.02 -0.04 -0.04 1.69 1.66 1ia9A1 LYS 1818 HD3 0.03 -0.04 0.00 -0.04 1.68 1.63 1ia9A1 LYS 1818 HE2 0.02 -0.05 0.00 -0.04 2.99 2.92 1ia9A1 LYS 1818 HE3 0.02 -0.03 0.00 -0.04 2.99 2.94 1ia9A1 LEU 1819 H 0.05 0.40 -0.12 -0.55 8.37 8.15 1ia9A1 LEU 1819 HA -0.02 0.16 0.56 -0.75 4.35 4.30 1ia9A1 LEU 1819 HB2 -0.05 -0.12 0.03 -0.04 1.64 1.45 1ia9A1 LEU 1819 HB3 -0.54 0.05 -0.04 -0.04 1.64 1.06 1ia9A1 LEU 1819 HG 0.06 0.02 -0.10 -0.04 1.64 1.59 1ia9A1 LEU 1819 HD13 -0.14 -0.07 -0.04 -0.04 0.93 0.64 1ia9A1 LEU 1819 HD23 0.05 0.03 -0.08 -0.04 0.89 0.85 1ia9A1 PRO 1820 HA 0.07 0.03 0.44 -0.51 4.44 4.47 1ia9A1 PRO 1820 HB2 0.09 0.07 -0.10 -0.04 2.28 2.30 1ia9A1 PRO 1820 HB3 0.05 -0.02 0.08 -0.04 2.02 2.08 1ia9A1 PRO 1820 HG2 0.02 0.04 0.05 -0.04 2.03 2.10 1ia9A1 PRO 1820 HG3 0.03 0.08 0.05 -0.04 2.03 2.14 1ia9A1 PRO 1820 HD2 0.04 0.05 0.14 -0.04 3.68 3.87 1ia9A1 PRO 1820 HD3 0.00 0.25 0.29 -0.04 3.65 4.16 1ia9A1 ASP 1821 H 0.07 0.08 0.13 -0.55 8.40 8.13 1ia9A1 ASP 1821 HA 0.08 0.08 0.45 -0.75 4.63 4.48 1ia9A1 ASP 1821 HB2 0.03 0.04 0.16 -0.04 2.71 2.89 1ia9A1 ASP 1821 HB3 0.02 -0.10 0.10 -0.04 2.70 2.69 1ia9A1 LEU 1822 H -0.04 0.16 0.18 -0.55 8.37 8.13 1ia9A1 LEU 1822 HA 0.08 0.13 0.37 -0.75 4.35 4.17 1ia9A1 LEU 1822 HB2 -0.18 0.08 0.13 -0.04 1.64 1.63 1ia9A1 LEU 1822 HB3 -0.17 -0.01 0.10 -0.04 1.64 1.52 1ia9A1 LEU 1822 HG -0.65 0.01 0.04 -0.04 1.64 1.00 1ia9A1 LEU 1822 HD13 -0.48 -0.01 -0.04 -0.04 0.93 0.35 1ia9A1 LEU 1822 HD23 0.13 0.01 -0.02 -0.04 0.89 0.97 1ia9A1 LYS 1823 H -0.02 -0.08 -0.34 -0.55 8.42 7.43 1ia9A1 LYS 1823 HA -0.02 0.17 0.55 -0.75 4.32 4.26 1ia9A1 LYS 1823 HB2 -0.02 -0.10 0.02 -0.04 1.87 1.73 1ia9A1 LYS 1823 HB3 -0.02 -0.04 0.02 -0.04 1.79 1.72 1ia9A1 LYS 1823 HG2 -0.04 0.01 -0.01 -0.04 1.46 1.38 1ia9A1 LYS 1823 HG3 -0.07 0.09 -0.02 -0.04 1.46 1.42 1ia9A1 LYS 1823 HD2 -0.06 -0.03 0.04 -0.04 1.69 1.60 1ia9A1 LYS 1823 HD3 -0.03 -0.10 0.02 -0.04 1.68 1.53 1ia9A1 LYS 1823 HE2 -0.03 -0.12 0.05 -0.04 2.99 2.84 1ia9A1 LYS 1823 HE3 -0.05 0.12 0.12 -0.04 2.99 3.14 1ia9A1 ARG 1824 H 0.02 0.15 -0.34 -0.55 8.46 7.73 1ia9A1 ARG 1824 HA 0.01 -0.06 0.26 -0.75 4.34 3.80 1ia9A1 ARG 1824 HB2 0.02 -0.08 0.10 -0.04 1.90 1.90 1ia9A1 ARG 1824 HB3 0.03 -0.03 0.10 -0.04 1.80 1.86 1ia9A1 ARG 1824 HG2 0.03 -0.02 -0.37 -0.04 1.67 1.27 1ia9A1 ARG 1824 HG3 0.01 0.17 -0.43 -0.04 1.67 1.38 1ia9A1 ARG 1824 HD2 0.03 -0.07 -0.06 -0.04 3.22 3.08 1ia9A1 ARG 1824 HD3 0.06 0.19 -0.06 -0.04 3.22 3.37 1ia9A1 ASN 1825 H 0.02 0.05 0.14 -0.55 8.53 8.20 1ia9A1 ASN 1825 HA 0.02 0.13 0.57 -0.75 4.76 4.72 1ia9A1 ASN 1825 HB2 0.03 0.02 0.14 -0.04 2.88 3.03 1ia9A1 ASN 1825 HB3 0.04 -0.07 0.07 -0.04 2.79 2.80 1ia9A1 ASN 1825 HD21 0.10 0.03 -0.03 -0.04 7.03 7.09 1ia9A1 ASN 1825 HD22 0.07 0.00 -0.04 -0.04 7.74 7.73 1ia9A1 ASP 1826 H -0.10 0.16 0.15 -0.55 8.40 8.07 1ia9A1 ASP 1826 HA -0.12 0.21 0.42 -0.75 4.63 4.39 1ia9A1 ASP 1826 HB2 -0.41 -0.06 0.11 -0.04 2.71 2.31 1ia9A1 ASP 1826 HB3 -0.51 0.02 0.01 -0.04 2.70 2.18 1ia9A1 TYR 1827 H -0.00 0.01 -0.24 -0.55 8.29 7.51 1ia9A1 TYR 1827 HA 0.00 0.26 0.80 -0.75 4.56 4.88 1ia9A1 TYR 1827 HB2 0.01 -0.03 -0.01 -0.04 3.06 2.98 1ia9A1 TYR 1827 HB3 0.00 0.01 0.12 -0.04 2.98 3.08 1ia9A1 TYR 1827 HD2 0.00 0.00 -0.02 -0.04 7.15 7.10 1ia9A1 TYR 1827 HE2 0.01 0.01 -0.03 -0.04 6.85 6.80 1ia9A1 THR 1828 H 0.03 0.28 -0.45 -0.55 8.28 7.59 1ia9A1 THR 1828 HA 0.05 0.18 0.49 -0.75 4.39 4.36 1ia9A1 THR 1828 HB 0.03 0.15 0.06 -0.04 4.32 4.52 1ia9A1 THR 1828 HG23 0.03 0.00 0.03 -0.04 1.22 1.23