============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. PHE 14 1.000 41.339 62.846 89.676 -99.200 -91.000 HIS 15 0.900 42.952 69.998 85.272 -99.200 -91.000 PHE 31 1.000 35.545 53.176 95.450 -99.200 -91.000 TYR 38 0.840 21.506 57.743 86.012 -99.200 -91.000 TYR 47 0.840 25.500 58.385 98.278 -99.200 -91.000 TYR 56 0.840 28.373 51.534 83.015 -99.200 -91.000 HIS 58 0.900 29.009 55.345 78.041 -99.200 -91.000 HIS 75 0.900 19.286 65.295 100.752 -99.200 -91.000 PHE 91 1.000 9.172 52.284 80.169 -99.200 -91.000 TYR 100 0.840 17.136 65.067 88.684 -99.200 -91.000 HIS 104 0.900 16.834 68.458 91.476 -99.200 -91.000 PHE 149 1.000 33.758 68.513 104.192 -99.200 -91.000 TYR 167 0.840 7.177 63.239 106.818 -99.200 -91.000 TRP 169 1.040 5.407 56.970 103.356 -99.200 -91.000 TRP6 169 1.020 6.427 58.520 101.933 -99.200 -91.000 TRP 174 1.040 7.387 52.384 89.813 -99.200 -91.000 TRP6 174 1.020 8.467 50.560 88.760 -99.200 -91.000 PHE 191 1.000 1.233 44.920 111.625 -99.200 -91.000 HIS 192 0.900 1.588 54.907 114.970 -99.200 -91.000 TYR 196 0.840 13.309 58.915 117.023 -99.200 -91.000 PHE 198 1.000 17.756 58.980 113.651 -99.200 -91.000 PHE 236 1.000 13.301 52.303 109.735 -99.200 -91.000 TYR 249 0.840 20.246 64.095 117.823 -99.200 -91.000 PHE 257 1.000 12.430 55.321 121.581 -99.200 -91.000 PHE 265 1.000 14.752 46.781 110.322 -99.200 -91.000 HIS 270 0.900 24.409 47.766 112.229 -99.200 -91.000 PHE 286 1.000 37.647 51.269 99.904 -99.200 -91.000 HIS 288 0.900 31.370 47.817 103.346 -99.200 -91.000 HIS 289 0.900 30.342 54.742 99.932 -99.200 -91.000 HIS 293 0.900 29.826 44.730 100.825 -99.200 -91.000 HIS 310 0.900 28.825 50.722 105.715 -99.200 -91.000 PHE 312 1.000 31.515 57.939 110.090 -99.200 -91.000 HIS 327 0.900 22.260 39.731 108.676 -99.200 -91.000 PHE 331 1.000 32.614 42.588 97.815 -99.200 -91.000 HIS 339 0.900 17.386 40.353 117.613 -99.200 -91.000 PHE 346 1.000 15.597 43.446 113.078 -99.200 -91.000 PHE 348 1.000 21.682 44.181 106.185 -99.200 -91.000 HIS 359 0.900 13.963 44.373 94.261 -99.200 -91.000 PHE 365 1.000 12.463 47.015 105.114 -99.200 -91.000 HIS 367 0.900 13.512 39.286 113.501 -99.200 -91.000 PHE 368 1.000 10.180 47.314 112.771 -99.200 -91.000 TYR 375 0.840 4.865 46.343 121.916 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a9xB1 ILE 1502 HA 0.00 -0.12 0.22 -0.75 4.18 3.54 1a9xB1 ILE 1502 HB 0.00 -0.01 0.04 -0.04 1.89 1.88 1a9xB1 ILE 1502 HG12 0.00 0.00 0.05 -0.04 1.49 1.50 1a9xB1 ILE 1502 HG13 0.00 -0.02 -0.26 -0.04 1.21 0.89 1a9xB1 ILE 1502 HG23 -0.00 -0.00 0.07 -0.04 0.93 0.95 1a9xB1 ILE 1502 HD13 0.00 0.00 -0.03 -0.04 0.88 0.81 1a9xB1 LYS 1503 H 0.00 0.15 0.05 -0.55 8.42 8.07 1a9xB1 LYS 1503 HA 0.01 0.16 0.84 -0.75 4.32 4.57 1a9xB1 LYS 1503 HB2 0.00 0.02 0.26 -0.04 1.87 2.11 1a9xB1 LYS 1503 HB3 0.00 0.01 0.09 -0.04 1.79 1.85 1a9xB1 LYS 1503 HG2 0.00 0.00 -0.04 -0.04 1.46 1.38 1a9xB1 LYS 1503 HG3 0.00 0.00 -0.15 -0.04 1.46 1.28 1a9xB1 LYS 1503 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.62 1a9xB1 LYS 1503 HD3 0.00 0.06 0.02 -0.04 1.68 1.72 1a9xB1 LYS 1503 HE2 0.00 0.03 -0.06 -0.04 2.99 2.93 1a9xB1 LYS 1503 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.89 1a9xB1 SER 1504 H 0.01 0.31 0.08 -0.55 8.46 8.31 1a9xB1 SER 1504 HA 0.02 0.16 0.60 -0.75 4.49 4.52 1a9xB1 SER 1504 HB2 0.02 0.17 0.14 -0.04 3.95 4.23 1a9xB1 SER 1504 HB3 0.04 -0.05 0.12 -0.04 3.93 4.00 1a9xB1 ALA 1505 H 0.04 0.53 0.34 -0.55 8.40 8.76 1a9xB1 ALA 1505 HA 0.01 0.24 0.77 -0.75 4.34 4.61 1a9xB1 ALA 1505 HB3 0.00 -0.01 -0.18 -0.04 1.41 1.17 1a9xB1 LEU 1506 H -0.00 0.55 0.29 -0.55 8.37 8.66 1a9xB1 LEU 1506 HA -0.04 0.22 0.81 -0.75 4.35 4.58 1a9xB1 LEU 1506 HB2 -0.08 0.05 0.10 -0.04 1.64 1.67 1a9xB1 LEU 1506 HB3 0.03 -0.04 -0.25 -0.04 1.64 1.33 1a9xB1 LEU 1506 HG -0.03 -0.07 -0.37 -0.04 1.64 1.13 1a9xB1 LEU 1506 HD13 -0.18 -0.00 -0.19 -0.04 0.93 0.52 1a9xB1 LEU 1506 HD23 0.03 -0.03 -0.27 -0.04 0.89 0.58 1a9xB1 LEU 1507 H -0.03 0.57 0.34 -0.55 8.37 8.71 1a9xB1 LEU 1507 HA -0.01 0.36 1.10 -0.75 4.35 5.04 1a9xB1 LEU 1507 HB2 -0.05 -0.02 -0.15 -0.04 1.64 1.38 1a9xB1 LEU 1507 HB3 0.00 -0.04 0.01 -0.04 1.64 1.57 1a9xB1 LEU 1507 HG 0.06 0.04 -0.63 -0.04 1.64 1.06 1a9xB1 LEU 1507 HD13 -0.05 0.01 -0.28 -0.04 0.93 0.57 1a9xB1 LEU 1507 HD23 -0.29 -0.02 -0.25 -0.04 0.89 0.29 1a9xB1 VAL 1508 H 0.01 0.72 0.34 -0.55 8.24 8.75 1a9xB1 VAL 1508 HA 0.05 0.42 1.05 -0.75 4.13 4.91 1a9xB1 VAL 1508 HB 0.01 -0.03 -0.20 -0.04 2.12 1.85 1a9xB1 VAL 1508 HG13 0.00 0.07 -0.19 -0.04 0.97 0.81 1a9xB1 VAL 1508 HG23 -0.02 -0.00 -0.24 -0.04 0.95 0.64 1a9xB1 LEU 1509 H 0.07 0.49 0.19 -0.55 8.37 8.57 1a9xB1 LEU 1509 HA 0.03 0.20 0.96 -0.75 4.35 4.78 1a9xB1 LEU 1509 HB2 0.07 -0.15 0.03 -0.04 1.64 1.54 1a9xB1 LEU 1509 HB3 0.05 0.04 0.04 -0.04 1.64 1.74 1a9xB1 LEU 1509 HG 0.20 -0.00 -0.17 -0.04 1.64 1.63 1a9xB1 LEU 1509 HD13 0.12 0.01 -0.10 -0.04 0.93 0.92 1a9xB1 LEU 1509 HD23 0.00 0.01 -0.22 -0.04 0.89 0.65 1a9xB1 GLU 1510 H 0.03 0.93 0.36 -0.55 8.60 9.38 1a9xB1 GLU 1510 HA 0.04 0.07 0.29 -0.75 4.29 3.94 1a9xB1 GLU 1510 HB2 0.05 0.15 0.21 -0.04 2.09 2.46 1a9xB1 GLU 1510 HB3 0.04 -0.12 0.23 -0.04 1.99 2.11 1a9xB1 GLU 1510 HG2 0.04 -0.01 -0.04 -0.04 2.34 2.28 1a9xB1 GLU 1510 HG3 0.05 0.03 0.04 -0.04 2.34 2.42 1a9xB1 ASP 1511 H 0.03 0.01 -0.35 -0.55 8.40 7.55 1a9xB1 ASP 1511 HA 0.02 0.17 0.44 -0.75 4.63 4.50 1a9xB1 ASP 1511 HB2 0.02 0.03 0.13 -0.04 2.71 2.85 1a9xB1 ASP 1511 HB3 0.03 0.05 0.06 -0.04 2.70 2.79 1a9xB1 GLY 1512 H 0.02 0.86 -0.24 -0.55 8.43 8.52 1a9xB1 GLY 1512 HA2 0.00 0.01 0.27 -0.51 4.01 3.78 1a9xB1 GLY 1512 HA3 -0.00 0.16 0.75 -0.51 4.01 4.40 1a9xB1 THR 1513 H 0.00 0.02 -0.20 -0.55 8.28 7.55 1a9xB1 THR 1513 HA -0.12 0.06 0.42 -0.75 4.39 4.00 1a9xB1 THR 1513 HB 0.08 -0.08 0.03 -0.04 4.32 4.30 1a9xB1 THR 1513 HG23 -0.47 0.00 -0.17 -0.04 1.22 0.54 1a9xB1 GLN 1514 H -0.26 0.15 0.25 -0.55 8.47 8.07 1a9xB1 GLN 1514 HA -0.11 0.36 1.14 -0.75 4.36 5.00 1a9xB1 GLN 1514 HB2 -0.10 -0.05 0.07 -0.04 2.15 2.03 1a9xB1 GLN 1514 HB3 -0.33 -0.03 -0.03 -0.04 2.02 1.59 1a9xB1 GLN 1514 HG2 -0.05 0.02 -0.11 -0.04 2.40 2.22 1a9xB1 GLN 1514 HG3 -0.05 0.20 -0.00 -0.04 2.39 2.49 1a9xB1 GLN 1514 HE21 0.04 -0.05 -0.01 -0.04 6.97 6.91 1a9xB1 GLN 1514 HE22 0.00 0.11 0.01 -0.04 7.69 7.78 1a9xB1 PHE 1515 H -0.08 0.59 0.30 -0.55 8.34 8.60 1a9xB1 PHE 1515 HA -0.09 0.12 0.93 -0.75 4.62 4.83 1a9xB1 PHE 1515 HB2 -0.10 -0.03 0.06 -0.04 3.15 3.03 1a9xB1 PHE 1515 HB3 -0.07 -0.04 -0.09 -0.04 3.06 2.81 1a9xB1 PHE 1515 HD2 -0.07 0.03 -0.19 -0.04 7.28 7.01 1a9xB1 PHE 1515 HE2 -0.05 -0.02 -0.20 -0.04 7.38 7.07 1a9xB1 PHE 1515 HZ -0.05 0.03 -0.21 -0.04 7.32 7.05 1a9xB1 HIS 1516 H 0.11 0.19 0.17 -0.55 8.41 8.34 1a9xB1 HIS 1516 HA 0.04 0.20 1.12 -0.75 4.63 5.23 1a9xB1 HIS 1516 HB2 0.00 -0.02 0.19 -0.04 3.26 3.40 1a9xB1 HIS 1516 HB3 0.00 0.09 0.07 -0.04 3.20 3.32 1a9xB1 HIS 1516 HD2 -0.05 0.02 -0.03 -0.04 6.97 6.87 1a9xB1 HIS 1516 HE1 -0.01 -0.02 -0.06 -0.04 7.75 7.62 1a9xB1 GLY 1517 H 0.06 0.56 0.20 -0.55 8.43 8.71 1a9xB1 GLY 1517 HA2 0.05 0.21 0.91 -0.51 4.01 4.66 1a9xB1 GLY 1517 HA3 0.03 0.08 0.29 -0.51 4.01 3.89 1a9xB1 ARG 1518 H 0.00 0.63 0.28 -0.55 8.46 8.83 1a9xB1 ARG 1518 HA 0.01 0.22 1.09 -0.75 4.34 4.92 1a9xB1 ARG 1518 HB2 0.01 0.02 -0.11 -0.04 1.90 1.77 1a9xB1 ARG 1518 HB3 -0.00 -0.08 -0.02 -0.04 1.80 1.66 1a9xB1 ARG 1518 HG2 -0.01 -0.09 -0.42 -0.04 1.67 1.12 1a9xB1 ARG 1518 HG3 0.00 0.20 -0.05 -0.04 1.67 1.78 1a9xB1 ARG 1518 HD2 -0.00 0.03 -0.03 -0.04 3.22 3.18 1a9xB1 ARG 1518 HD3 -0.00 -0.02 -0.05 -0.04 3.22 3.11 1a9xB1 ALA 1519 H 0.00 0.89 0.25 -0.55 8.40 9.00 1a9xB1 ALA 1519 HA -0.01 0.15 0.61 -0.75 4.34 4.34 1a9xB1 ALA 1519 HB3 0.00 0.05 -0.00 -0.04 1.41 1.42 1a9xB1 ILE 1520 H -0.01 0.46 0.29 -0.55 8.25 8.45 1a9xB1 ILE 1520 HA -0.00 0.29 1.08 -0.75 4.18 4.79 1a9xB1 ILE 1520 HB -0.01 -0.10 0.05 -0.04 1.89 1.80 1a9xB1 ILE 1520 HG12 -0.02 0.05 -0.55 -0.04 1.49 0.93 1a9xB1 ILE 1520 HG13 -0.01 0.03 -0.44 -0.04 1.21 0.75 1a9xB1 ILE 1520 HG23 -0.02 0.05 -0.32 -0.04 0.93 0.60 1a9xB1 ILE 1520 HD13 -0.04 -0.04 -0.26 -0.04 0.88 0.51 1a9xB1 GLY 1521 H -0.00 0.05 0.08 -0.55 8.43 8.01 1a9xB1 GLY 1521 HA2 0.01 0.16 0.82 -0.51 4.01 4.49 1a9xB1 GLY 1521 HA3 0.01 0.13 0.35 -0.51 4.01 3.99 1a9xB1 ALA 1522 H 0.00 0.64 0.02 -0.55 8.40 8.52 1a9xB1 ALA 1522 HA -0.00 0.03 0.33 -0.75 4.34 3.95 1a9xB1 ALA 1522 HB3 -0.00 0.02 -0.22 -0.04 1.41 1.16 1a9xB1 THR 1523 H -0.00 0.10 0.14 -0.55 8.28 7.97 1a9xB1 THR 1523 HA -0.00 0.16 0.67 -0.75 4.39 4.47 1a9xB1 THR 1523 HB -0.00 -0.03 0.15 -0.04 4.32 4.40 1a9xB1 THR 1523 HG23 0.00 0.01 0.03 -0.04 1.22 1.22 1a9xB1 GLY 1524 H -0.00 0.53 0.39 -0.55 8.43 8.80 1a9xB1 GLY 1524 HA2 0.00 -0.03 0.30 -0.51 4.01 3.77 1a9xB1 GLY 1524 HA3 -0.00 0.22 0.85 -0.51 4.01 4.56 1a9xB1 SER 1525 H -0.00 0.29 0.24 -0.55 8.46 8.44 1a9xB1 SER 1525 HA -0.01 0.43 1.11 -0.75 4.49 5.27 1a9xB1 SER 1525 HB2 -0.00 -0.00 0.06 -0.04 3.95 3.96 1a9xB1 SER 1525 HB3 0.00 -0.10 -0.11 -0.04 3.93 3.68 1a9xB1 ALA 1526 H -0.02 0.44 0.33 -0.55 8.40 8.60 1a9xB1 ALA 1526 HA -0.02 0.14 0.76 -0.75 4.34 4.47 1a9xB1 ALA 1526 HB3 -0.03 0.00 -0.08 -0.04 1.41 1.26 1a9xB1 VAL 1527 H -0.06 0.30 0.17 -0.55 8.24 8.10 1a9xB1 VAL 1527 HA -0.14 0.31 1.01 -0.75 4.13 4.56 1a9xB1 VAL 1527 HB -0.01 -0.02 0.08 -0.04 2.12 2.12 1a9xB1 VAL 1527 HG13 -0.08 0.03 -0.11 -0.04 0.97 0.77 1a9xB1 VAL 1527 HG23 -0.00 -0.03 -0.28 -0.04 0.95 0.60 1a9xB1 GLY 1528 H -0.37 0.51 0.30 -0.55 8.43 8.31 1a9xB1 GLY 1528 HA2 -1.43 0.09 0.44 -0.51 4.01 2.60 1a9xB1 GLY 1528 HA3 -0.37 0.07 0.21 -0.51 4.01 3.41 1a9xB1 GLU 1529 H -0.18 0.56 0.42 -0.55 8.60 8.86 1a9xB1 GLU 1529 HA -0.05 0.09 0.86 -0.75 4.29 4.43 1a9xB1 GLU 1529 HB2 0.12 -0.04 0.07 -0.04 2.09 2.20 1a9xB1 GLU 1529 HB3 0.09 0.06 0.21 -0.04 1.99 2.31 1a9xB1 GLU 1529 HG2 0.02 -0.05 -0.20 -0.04 2.34 2.06 1a9xB1 GLU 1529 HG3 0.01 0.16 -0.20 -0.04 2.34 2.28 1a9xB1 VAL 1530 H -0.03 0.72 0.46 -0.55 8.24 8.83 1a9xB1 VAL 1530 HA -0.07 0.22 0.86 -0.75 4.13 4.39 1a9xB1 VAL 1530 HB -0.03 0.06 0.14 -0.04 2.12 2.26 1a9xB1 VAL 1530 HG13 -0.08 -0.02 -0.24 -0.04 0.97 0.59 1a9xB1 VAL 1530 HG23 -0.07 -0.03 -0.13 -0.04 0.95 0.68 1a9xB1 VAL 1531 H -0.08 0.76 0.37 -0.55 8.24 8.74 1a9xB1 VAL 1531 HA -0.08 0.19 0.86 -0.75 4.13 4.35 1a9xB1 VAL 1531 HB -0.65 0.03 0.05 -0.04 2.12 1.52 1a9xB1 VAL 1531 HG13 -0.11 0.01 -0.21 -0.04 0.97 0.62 1a9xB1 VAL 1531 HG23 -0.19 -0.01 -0.24 -0.04 0.95 0.46 1a9xB1 PHE 1532 H -0.30 0.25 0.16 -0.55 8.34 7.89 1a9xB1 PHE 1532 HA -0.09 0.26 1.05 -0.75 4.62 5.09 1a9xB1 PHE 1532 HB2 -0.05 -0.02 -0.01 -0.04 3.15 3.03 1a9xB1 PHE 1532 HB3 -0.09 -0.02 -0.10 -0.04 3.06 2.82 1a9xB1 PHE 1532 HD2 -0.04 -0.02 -0.17 -0.04 7.28 7.00 1a9xB1 PHE 1532 HE2 -0.30 0.01 -0.11 -0.04 7.38 6.93 1a9xB1 PHE 1532 HZ -0.45 0.01 -0.05 -0.04 7.32 6.80 1a9xB1 ASN 1533 H 0.12 0.72 0.39 -0.55 8.53 9.21 1a9xB1 ASN 1533 HA 0.15 0.35 0.87 -0.75 4.76 5.38 1a9xB1 ASN 1533 HB2 0.07 0.09 -0.13 -0.04 2.88 2.87 1a9xB1 ASN 1533 HB3 0.02 0.01 0.02 -0.04 2.79 2.81 1a9xB1 ASN 1533 HD21 0.21 0.01 -0.06 -0.04 7.03 7.15 1a9xB1 ASN 1533 HD22 0.32 0.10 -0.04 -0.04 7.74 8.09 1a9xB1 THR 1534 H 0.20 0.47 0.27 -0.55 8.28 8.67 1a9xB1 THR 1534 HA 0.18 0.12 0.76 -0.75 4.39 4.69 1a9xB1 THR 1534 HB 0.16 0.02 0.16 -0.04 4.32 4.62 1a9xB1 THR 1534 HG23 0.31 0.06 -0.00 -0.04 1.22 1.54 1a9xB1 SER 1535 H 0.13 0.10 -0.27 -0.55 8.46 7.88 1a9xB1 SER 1535 HA 0.09 -0.04 0.48 -0.75 4.49 4.27 1a9xB1 SER 1535 HB2 0.10 0.05 -0.04 -0.04 3.95 4.02 1a9xB1 SER 1535 HB3 0.08 0.10 0.03 -0.04 3.93 4.09 1a9xB1 MET 1536 H 0.03 0.11 0.22 -0.55 8.47 8.28 1a9xB1 MET 1536 HA 0.03 0.14 0.60 -0.75 4.52 4.54 1a9xB1 MET 1536 HB2 -0.11 -0.02 0.13 -0.04 2.15 2.11 1a9xB1 MET 1536 HB3 -0.41 0.01 0.14 -0.04 2.03 1.72 1a9xB1 MET 1536 HG2 -0.11 -0.01 0.01 -0.04 2.63 2.48 1a9xB1 MET 1536 HG3 -0.01 0.09 0.06 -0.04 2.56 2.66 1a9xB1 MET 1536 HE3 -0.04 -0.01 0.03 -0.04 2.10 2.04 1a9xB1 THR 1537 H 0.03 0.12 -0.11 -0.55 8.28 7.77 1a9xB1 THR 1537 HA 0.09 0.19 0.79 -0.75 4.39 4.70 1a9xB1 THR 1537 HB -0.03 -0.06 0.11 -0.04 4.32 4.30 1a9xB1 THR 1537 HG23 -0.02 0.02 -0.14 -0.04 1.22 1.04 1a9xB1 GLY 1538 H -0.13 0.13 0.11 -0.55 8.43 8.00 1a9xB1 GLY 1538 HA2 -0.19 0.03 0.30 -0.51 4.01 3.63 1a9xB1 GLY 1538 HA3 -0.05 0.16 0.45 -0.51 4.01 4.06 1a9xB1 TYR 1539 H -0.03 0.09 -0.09 -0.55 8.29 7.71 1a9xB1 TYR 1539 HA -0.01 0.15 0.33 -0.75 4.56 4.27 1a9xB1 TYR 1539 HB2 -0.03 0.10 -0.04 -0.04 3.06 3.05 1a9xB1 TYR 1539 HB3 0.00 0.09 0.02 -0.04 2.98 3.06 1a9xB1 TYR 1539 HD2 -0.02 0.11 -0.08 -0.04 7.15 7.12 1a9xB1 TYR 1539 HE2 -0.05 0.11 0.04 -0.04 6.85 6.91 1a9xB1 GLN 1540 H -0.68 0.02 -0.20 -0.55 8.47 7.06 1a9xB1 GLN 1540 HA -0.04 0.09 0.30 -0.75 4.36 3.95 1a9xB1 GLN 1540 HB2 -0.42 -0.02 0.08 -0.04 2.15 1.75 1a9xB1 GLN 1540 HB3 -0.29 0.03 -0.00 -0.04 2.02 1.72 1a9xB1 GLN 1540 HG2 -0.17 0.10 -0.17 -0.04 2.40 2.12 1a9xB1 GLN 1540 HG3 -0.45 0.00 -0.04 -0.04 2.39 1.86 1a9xB1 GLN 1540 HE21 -0.16 0.10 -0.18 -0.04 6.97 6.69 1a9xB1 GLN 1540 HE22 -0.15 0.04 -0.18 -0.04 7.69 7.35 1a9xB1 GLU 1541 H -0.14 -0.04 -0.28 -0.55 8.60 7.59 1a9xB1 GLU 1541 HA -0.02 0.11 0.40 -0.75 4.29 4.03 1a9xB1 GLU 1541 HB2 -0.03 0.01 -0.04 -0.04 2.09 2.00 1a9xB1 GLU 1541 HB3 0.00 0.28 -0.28 -0.04 1.99 1.95 1a9xB1 GLU 1541 HG2 -0.07 -0.03 -0.17 -0.04 2.34 2.03 1a9xB1 GLU 1541 HG3 -0.09 0.29 -0.04 -0.04 2.34 2.46 1a9xB1 ILE 1542 H 0.02 0.31 -0.26 -0.55 8.25 7.77 1a9xB1 ILE 1542 HA 0.23 0.07 0.40 -0.75 4.18 4.13 1a9xB1 ILE 1542 HB 0.01 0.05 0.18 -0.04 1.89 2.09 1a9xB1 ILE 1542 HG12 0.16 0.02 -0.01 -0.04 1.49 1.62 1a9xB1 ILE 1542 HG13 0.07 0.18 0.03 -0.04 1.21 1.44 1a9xB1 ILE 1542 HG23 -0.29 -0.01 -0.16 -0.04 0.93 0.43 1a9xB1 ILE 1542 HD13 0.07 -0.05 -0.13 -0.04 0.88 0.72 1a9xB1 LEU 1543 H 0.03 0.60 -0.03 -0.55 8.37 8.42 1a9xB1 LEU 1543 HA -0.01 -0.02 0.33 -0.75 4.35 3.90 1a9xB1 LEU 1543 HB2 0.07 0.14 0.11 -0.04 1.64 1.91 1a9xB1 LEU 1543 HB3 0.07 -0.03 -0.07 -0.04 1.64 1.57 1a9xB1 LEU 1543 HG 0.06 0.09 -0.01 -0.04 1.64 1.73 1a9xB1 LEU 1543 HD13 0.12 -0.03 -0.15 -0.04 0.93 0.83 1a9xB1 LEU 1543 HD23 -0.01 -0.00 -0.08 -0.04 0.89 0.76 1a9xB1 THR 1544 H 0.08 0.43 -0.33 -0.55 8.28 7.92 1a9xB1 THR 1544 HA 0.18 0.07 0.92 -0.75 4.39 4.80 1a9xB1 THR 1544 HB 0.12 -0.08 0.21 -0.04 4.32 4.53 1a9xB1 THR 1544 HG23 0.09 0.01 -0.20 -0.04 1.22 1.08 1a9xB1 ASP 1545 H 0.22 0.50 -0.37 -0.55 8.40 8.20 1a9xB1 ASP 1545 HA 0.04 0.13 0.71 -0.75 4.63 4.76 1a9xB1 ASP 1545 HB2 0.11 0.12 0.13 -0.04 2.71 3.03 1a9xB1 ASP 1545 HB3 0.32 0.23 0.23 -0.04 2.70 3.44 1a9xB1 PRO 1546 HA -0.69 0.08 0.39 -0.51 4.44 3.71 1a9xB1 PRO 1546 HB2 -0.18 0.16 0.12 -0.04 2.28 2.34 1a9xB1 PRO 1546 HB3 -0.49 0.03 0.11 -0.04 2.02 1.63 1a9xB1 PRO 1546 HG2 -0.14 0.07 -0.25 -0.04 2.03 1.67 1a9xB1 PRO 1546 HG3 -0.40 0.00 0.01 -0.04 2.03 1.60 1a9xB1 PRO 1546 HD2 -0.08 0.04 0.11 -0.04 3.68 3.72 1a9xB1 PRO 1546 HD3 -0.07 0.39 0.17 -0.04 3.65 4.09 1a9xB1 SER 1547 H -0.11 0.13 -0.35 -0.55 8.46 7.58 1a9xB1 SER 1547 HA -0.07 0.02 0.12 -0.75 4.49 3.81 1a9xB1 SER 1547 HB2 -0.31 0.01 -0.08 -0.04 3.95 3.53 1a9xB1 SER 1547 HB3 -0.16 0.06 -0.03 -0.04 3.93 3.77 1a9xB1 TYR 1548 H 0.04 0.57 -0.61 -0.55 8.29 7.74 1a9xB1 TYR 1548 HA 0.05 0.08 0.53 -0.75 4.56 4.47 1a9xB1 TYR 1548 HB2 0.07 0.15 0.00 -0.04 3.06 3.24 1a9xB1 TYR 1548 HB3 0.04 -0.10 0.08 -0.04 2.98 2.96 1a9xB1 TYR 1548 HD2 0.02 0.14 -0.02 -0.04 7.15 7.26 1a9xB1 TYR 1548 HE2 0.01 -0.03 -0.07 -0.04 6.85 6.73 1a9xB1 SER 1549 H 0.11 0.68 -0.28 -0.55 8.46 8.42 1a9xB1 SER 1549 HA 0.18 0.22 0.46 -0.75 4.49 4.59 1a9xB1 SER 1549 HB2 0.14 0.22 0.19 -0.04 3.95 4.47 1a9xB1 SER 1549 HB3 0.12 -0.12 0.03 -0.04 3.93 3.92 1a9xB1 ARG 1550 H 0.10 0.25 0.27 -0.55 8.46 8.53 1a9xB1 ARG 1550 HA 0.05 0.07 0.43 -0.75 4.34 4.13 1a9xB1 ARG 1550 HB2 0.21 0.05 0.05 -0.04 1.90 2.17 1a9xB1 ARG 1550 HB3 0.25 -0.03 0.23 -0.04 1.80 2.21 1a9xB1 ARG 1550 HG2 0.13 -0.08 -0.14 -0.04 1.67 1.54 1a9xB1 ARG 1550 HG3 0.16 -0.01 -0.12 -0.04 1.67 1.65 1a9xB1 ARG 1550 HD2 0.14 0.06 0.11 -0.04 3.22 3.49 1a9xB1 ARG 1550 HD3 0.11 0.03 0.04 -0.04 3.22 3.36 1a9xB1 GLN 1551 H 0.08 0.48 -0.07 -0.55 8.47 8.42 1a9xB1 GLN 1551 HA -0.03 0.07 1.26 -0.75 4.36 4.91 1a9xB1 GLN 1551 HB2 0.18 -0.00 -0.03 -0.04 2.15 2.26 1a9xB1 GLN 1551 HB3 0.05 0.03 -0.02 -0.04 2.02 2.04 1a9xB1 GLN 1551 HG2 0.09 -0.08 -0.09 -0.04 2.40 2.28 1a9xB1 GLN 1551 HG3 0.12 0.28 -0.33 -0.04 2.39 2.42 1a9xB1 GLN 1551 HE21 0.09 -0.06 -0.12 -0.04 6.97 6.84 1a9xB1 GLN 1551 HE22 0.06 -0.04 -0.09 -0.04 7.69 7.58 1a9xB1 ILE 1552 H -0.07 1.08 0.18 -0.55 8.25 8.89 1a9xB1 ILE 1552 HA -0.07 0.09 0.81 -0.75 4.18 4.26 1a9xB1 ILE 1552 HB -0.10 -0.01 -0.22 -0.04 1.89 1.52 1a9xB1 ILE 1552 HG12 -0.07 0.01 -0.34 -0.04 1.49 1.04 1a9xB1 ILE 1552 HG13 -0.11 -0.02 -0.54 -0.04 1.21 0.50 1a9xB1 ILE 1552 HG23 -0.09 -0.02 -0.49 -0.04 0.93 0.29 1a9xB1 ILE 1552 HD13 -0.10 0.00 -0.45 -0.04 0.88 0.30 1a9xB1 VAL 1553 H -0.10 0.55 0.22 -0.55 8.24 8.36 1a9xB1 VAL 1553 HA -0.14 0.18 0.84 -0.75 4.13 4.25 1a9xB1 VAL 1553 HB -0.19 -0.03 0.13 -0.04 2.12 1.99 1a9xB1 VAL 1553 HG13 -0.30 -0.02 -0.26 -0.04 0.97 0.35 1a9xB1 VAL 1553 HG23 -0.42 0.04 -0.09 -0.04 0.95 0.44 1a9xB1 THR 1554 H -0.08 0.82 0.40 -0.55 8.28 8.86 1a9xB1 THR 1554 HA -0.09 0.20 0.90 -0.75 4.39 4.65 1a9xB1 THR 1554 HB 0.01 -0.01 0.10 -0.04 4.32 4.38 1a9xB1 THR 1554 HG23 -0.11 -0.03 -0.21 -0.04 1.22 0.84 1a9xB1 LEU 1555 H -0.06 0.61 0.30 -0.55 8.37 8.67 1a9xB1 LEU 1555 HA 0.04 0.22 1.14 -0.75 4.35 4.99 1a9xB1 LEU 1555 HB2 -0.03 0.00 0.13 -0.04 1.64 1.70 1a9xB1 LEU 1555 HB3 0.05 -0.00 0.03 -0.04 1.64 1.68 1a9xB1 LEU 1555 HG -0.04 0.01 -0.30 -0.04 1.64 1.27 1a9xB1 LEU 1555 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.83 1a9xB1 LEU 1555 HD23 0.02 0.03 -0.06 -0.04 0.89 0.84 1a9xB1 THR 1556 H 0.09 0.50 0.21 -0.55 8.28 8.53 1a9xB1 THR 1556 HA -0.04 0.03 0.38 -0.75 4.39 4.01 1a9xB1 THR 1556 HB 0.01 -0.02 -0.04 -0.04 4.32 4.23 1a9xB1 THR 1556 HG23 0.04 0.02 -0.11 -0.04 1.22 1.12 1a9xB1 TYR 1557 H 0.15 0.10 -0.18 -0.55 8.29 7.81 1a9xB1 TYR 1557 HA -0.00 0.09 0.50 -0.75 4.56 4.39 1a9xB1 TYR 1557 HB2 0.04 -0.01 -0.03 -0.04 3.06 3.02 1a9xB1 TYR 1557 HB3 0.03 0.03 0.03 -0.04 2.98 3.03 1a9xB1 TYR 1557 HD2 0.04 0.05 0.05 -0.04 7.15 7.25 1a9xB1 TYR 1557 HE2 0.08 0.02 0.08 -0.04 6.85 6.98 1a9xB1 PRO 1558 HA -0.35 0.00 0.36 -0.51 4.44 3.95 1a9xB1 PRO 1558 HB2 -0.62 0.03 -0.01 -0.04 2.28 1.64 1a9xB1 PRO 1558 HB3 -0.31 -0.01 0.11 -0.04 2.02 1.76 1a9xB1 PRO 1558 HG2 -0.29 0.02 0.10 -0.04 2.03 1.83 1a9xB1 PRO 1558 HG3 -0.18 0.04 0.11 -0.04 2.03 1.96 1a9xB1 PRO 1558 HD2 -0.64 0.04 0.22 -0.04 3.68 3.25 1a9xB1 PRO 1558 HD3 -0.10 0.27 0.33 -0.04 3.65 4.11 1a9xB1 HIS 1559 H -1.12 0.11 -0.08 -0.55 8.41 6.78 1a9xB1 HIS 1559 HA -0.19 0.31 0.87 -0.75 4.63 4.87 1a9xB1 HIS 1559 HB2 -0.03 -0.03 0.18 -0.04 3.26 3.34 1a9xB1 HIS 1559 HB3 -0.04 -0.03 -0.01 -0.04 3.20 3.08 1a9xB1 HIS 1559 HD2 -0.02 -0.00 0.02 -0.04 6.97 6.92 1a9xB1 HIS 1559 HE1 -0.05 0.02 -0.08 -0.04 7.75 7.60 1a9xB1 ILE 1560 H -0.13 0.59 0.32 -0.55 8.25 8.48 1a9xB1 ILE 1560 HA -0.20 0.06 0.89 -0.75 4.18 4.18 1a9xB1 ILE 1560 HB -0.19 0.02 0.12 -0.04 1.89 1.79 1a9xB1 ILE 1560 HG12 -0.15 0.11 -0.25 -0.04 1.49 1.17 1a9xB1 ILE 1560 HG13 -0.10 -0.02 -0.03 -0.04 1.21 1.03 1a9xB1 ILE 1560 HG23 -0.44 -0.02 -0.11 -0.04 0.93 0.32 1a9xB1 ILE 1560 HD13 0.06 0.01 -0.13 -0.04 0.88 0.78 1a9xB1 GLY 1561 H -0.73 0.07 0.19 -0.55 8.43 7.41 1a9xB1 GLY 1561 HA2 -0.48 0.02 0.36 -0.51 4.01 3.41 1a9xB1 GLY 1561 HA3 -0.22 0.30 1.02 -0.51 4.01 4.60 1a9xB1 ASN 1562 H 0.03 0.17 -0.01 -0.55 8.53 8.18 1a9xB1 ASN 1562 HA 0.03 0.19 0.31 -0.75 4.76 4.54 1a9xB1 ASN 1562 HB2 0.13 -0.03 0.04 -0.04 2.88 2.98 1a9xB1 ASN 1562 HB3 0.06 0.06 0.06 -0.04 2.79 2.92 1a9xB1 ASN 1562 HD21 0.22 0.01 0.05 -0.04 7.03 7.27 1a9xB1 ASN 1562 HD22 0.15 -0.00 0.05 -0.04 7.74 7.89 1a9xB1 VAL 1563 H 0.27 0.01 -0.35 -0.55 8.24 7.62 1a9xB1 VAL 1563 HA 0.05 0.25 1.12 -0.75 4.13 4.79 1a9xB1 VAL 1563 HB -0.02 -0.02 0.07 -0.04 2.12 2.10 1a9xB1 VAL 1563 HG13 0.05 0.03 -0.10 -0.04 0.97 0.90 1a9xB1 VAL 1563 HG23 -0.00 0.00 -0.15 -0.04 0.95 0.76 1a9xB1 GLY 1564 H 0.13 0.64 -0.14 -0.55 8.43 8.51 1a9xB1 GLY 1564 HA2 0.06 -0.05 0.33 -0.51 4.01 3.84 1a9xB1 GLY 1564 HA3 0.02 0.03 0.39 -0.51 4.01 3.94 1a9xB1 THR 1565 H -0.04 0.13 0.30 -0.55 8.28 8.12 1a9xB1 THR 1565 HA -0.21 0.09 0.66 -0.75 4.39 4.18 1a9xB1 THR 1565 HB -0.59 0.02 0.02 -0.04 4.32 3.72 1a9xB1 THR 1565 HG23 -0.34 -0.03 -0.32 -0.04 1.22 0.48 1a9xB1 ASN 1566 H -0.19 0.32 0.15 -0.55 8.53 8.27 1a9xB1 ASN 1566 HA -0.04 0.14 0.57 -0.75 4.76 4.69 1a9xB1 ASN 1566 HB2 -0.06 0.01 0.19 -0.04 2.88 2.98 1a9xB1 ASN 1566 HB3 -0.10 0.39 -0.01 -0.04 2.79 3.03 1a9xB1 ASN 1566 HD21 -0.24 -0.02 -0.15 -0.04 7.03 6.58 1a9xB1 ASN 1566 HD22 -0.18 0.06 -0.38 -0.04 7.74 7.19 1a9xB1 ASP 1567 H 0.01 0.23 0.14 -0.55 8.40 8.23 1a9xB1 ASP 1567 HA 0.06 0.13 0.35 -0.75 4.63 4.42 1a9xB1 ASP 1567 HB2 0.05 -0.02 0.11 -0.04 2.71 2.80 1a9xB1 ASP 1567 HB3 0.06 0.09 -0.02 -0.04 2.70 2.79 1a9xB1 ALA 1568 H -0.02 0.06 -0.14 -0.55 8.40 7.75 1a9xB1 ALA 1568 HA 0.02 0.17 0.41 -0.75 4.34 4.19 1a9xB1 ALA 1568 HB3 -0.07 0.00 0.03 -0.04 1.41 1.33 1a9xB1 ASP 1569 H -0.14 0.10 -0.48 -0.55 8.40 7.34 1a9xB1 ASP 1569 HA -0.19 0.15 0.47 -0.75 4.63 4.32 1a9xB1 ASP 1569 HB2 -0.21 0.00 0.03 -0.04 2.71 2.48 1a9xB1 ASP 1569 HB3 -0.22 -0.12 0.08 -0.04 2.70 2.40 1a9xB1 GLU 1570 H -0.01 0.46 -0.65 -0.55 8.60 7.85 1a9xB1 GLU 1570 HA 0.02 0.05 0.77 -0.75 4.29 4.37 1a9xB1 GLU 1570 HB2 0.07 0.24 0.15 -0.04 2.09 2.51 1a9xB1 GLU 1570 HB3 0.09 0.18 0.03 -0.04 1.99 2.26 1a9xB1 GLU 1570 HG2 0.13 -0.01 -0.07 -0.04 2.34 2.35 1a9xB1 GLU 1570 HG3 0.06 -0.10 -0.22 -0.04 2.34 2.04 1a9xB1 GLU 1571 H 0.05 0.17 0.16 -0.55 8.60 8.43 1a9xB1 GLU 1571 HA 0.04 0.07 0.76 -0.75 4.29 4.41 1a9xB1 GLU 1571 HB2 0.05 0.17 -0.01 -0.04 2.09 2.27 1a9xB1 GLU 1571 HB3 0.03 -0.14 0.20 -0.04 1.99 2.03 1a9xB1 GLU 1571 HG2 0.00 -0.03 -0.14 -0.04 2.34 2.13 1a9xB1 GLU 1571 HG3 0.02 0.30 0.07 -0.04 2.34 2.69 1a9xB1 SER 1572 H 0.10 0.14 -0.01 -0.55 8.46 8.14 1a9xB1 SER 1572 HA 0.09 0.07 0.47 -0.75 4.49 4.37 1a9xB1 SER 1572 HB2 0.12 -0.13 0.25 -0.04 3.95 4.16 1a9xB1 SER 1572 HB3 0.04 0.13 0.03 -0.04 3.93 4.10 1a9xB1 SER 1573 H 0.14 0.17 0.14 -0.55 8.46 8.37 1a9xB1 SER 1573 HA 0.11 0.09 0.49 -0.75 4.49 4.43 1a9xB1 SER 1573 HB2 0.07 0.02 0.12 -0.04 3.95 4.11 1a9xB1 SER 1573 HB3 0.08 -0.02 0.10 -0.04 3.93 4.05 1a9xB1 GLN 1574 H 0.19 0.12 -0.36 -0.55 8.47 7.87 1a9xB1 GLN 1574 HA 0.14 0.13 0.51 -0.75 4.36 4.39 1a9xB1 GLN 1574 HB2 -0.01 0.06 0.04 -0.04 2.15 2.20 1a9xB1 GLN 1574 HB3 0.03 0.08 -0.36 -0.04 2.02 1.73 1a9xB1 GLN 1574 HG2 0.07 -0.15 -0.18 -0.04 2.40 2.10 1a9xB1 GLN 1574 HG3 -0.68 0.04 -0.52 -0.04 2.39 1.19 1a9xB1 GLN 1574 HE21 -0.13 -0.01 -0.05 -0.04 6.97 6.73 1a9xB1 GLN 1574 HE22 -0.42 0.14 -0.18 -0.04 7.69 7.20 1a9xB1 VAL 1575 H 0.02 0.21 0.06 -0.55 8.24 7.98 1a9xB1 VAL 1575 HA 0.05 0.05 0.52 -0.75 4.13 3.99 1a9xB1 VAL 1575 HB -0.07 0.10 0.11 -0.04 2.12 2.21 1a9xB1 VAL 1575 HG13 0.01 0.03 -0.22 -0.04 0.97 0.74 1a9xB1 VAL 1575 HG23 -0.37 -0.03 -0.13 -0.04 0.95 0.38 1a9xB1 HIS 1576 H 0.24 0.26 0.18 -0.55 8.41 8.56 1a9xB1 HIS 1576 HA 0.06 0.14 0.61 -0.75 4.63 4.69 1a9xB1 HIS 1576 HB2 0.11 0.18 -0.26 -0.04 3.26 3.25 1a9xB1 HIS 1576 HB3 0.09 -0.06 -0.10 -0.04 3.20 3.09 1a9xB1 HIS 1576 HD2 0.07 0.26 -0.24 -0.04 6.97 7.02 1a9xB1 HIS 1576 HE1 0.06 0.04 -0.02 -0.04 7.75 7.78 1a9xB1 ALA 1577 H 0.13 0.25 0.03 -0.55 8.40 8.26 1a9xB1 ALA 1577 HA 0.11 0.17 0.48 -0.75 4.34 4.34 1a9xB1 ALA 1577 HB3 -0.02 -0.01 0.07 -0.04 1.41 1.41 1a9xB1 GLN 1578 H 0.02 0.60 0.35 -0.55 8.47 8.90 1a9xB1 GLN 1578 HA 0.01 0.13 0.49 -0.75 4.36 4.24 1a9xB1 GLN 1578 HB2 -0.01 -0.12 0.02 -0.04 2.15 2.00 1a9xB1 GLN 1578 HB3 -0.05 -0.05 -0.40 -0.04 2.02 1.48 1a9xB1 GLN 1578 HG2 -0.10 0.32 -0.33 -0.04 2.40 2.25 1a9xB1 GLN 1578 HG3 -0.05 -0.14 -0.31 -0.04 2.39 1.85 1a9xB1 GLN 1578 HE21 0.02 0.02 0.11 -0.04 6.97 7.08 1a9xB1 GLN 1578 HE22 0.02 -0.08 0.13 -0.04 7.69 7.71 1a9xB1 GLY 1579 H -0.03 0.25 0.03 -0.55 8.43 8.13 1a9xB1 GLY 1579 HA2 -0.03 0.25 0.47 -0.51 4.01 4.19 1a9xB1 GLY 1579 HA3 -0.04 -0.04 0.19 -0.51 4.01 3.61 1a9xB1 LEU 1580 H -0.04 0.43 0.25 -0.55 8.37 8.47 1a9xB1 LEU 1580 HA -0.07 0.30 0.96 -0.75 4.35 4.78 1a9xB1 LEU 1580 HB2 -0.03 0.03 -0.16 -0.04 1.64 1.43 1a9xB1 LEU 1580 HB3 -0.03 -0.05 0.01 -0.04 1.64 1.52 1a9xB1 LEU 1580 HG -0.06 -0.02 -0.36 -0.04 1.64 1.16 1a9xB1 LEU 1580 HD13 -0.06 0.04 -0.04 -0.04 0.93 0.83 1a9xB1 LEU 1580 HD23 -0.04 -0.02 -0.17 -0.04 0.89 0.62 1a9xB1 VAL 1581 H -0.09 0.86 0.29 -0.55 8.24 8.75 1a9xB1 VAL 1581 HA -0.09 0.17 0.86 -0.75 4.13 4.32 1a9xB1 VAL 1581 HB -0.12 -0.05 -0.00 -0.04 2.12 1.90 1a9xB1 VAL 1581 HG13 -0.19 -0.01 -0.24 -0.04 0.97 0.49 1a9xB1 VAL 1581 HG23 -0.11 0.01 -0.43 -0.04 0.95 0.38 1a9xB1 ILE 1582 H -0.09 0.61 0.23 -0.55 8.25 8.45 1a9xB1 ILE 1582 HA -0.11 0.24 0.93 -0.75 4.18 4.50 1a9xB1 ILE 1582 HB -0.13 -0.01 0.16 -0.04 1.89 1.88 1a9xB1 ILE 1582 HG12 -0.08 0.20 -0.04 -0.04 1.49 1.53 1a9xB1 ILE 1582 HG13 -0.10 -0.16 -0.35 -0.04 1.21 0.56 1a9xB1 ILE 1582 HG23 -0.10 -0.01 -0.23 -0.04 0.93 0.55 1a9xB1 ILE 1582 HD13 -0.11 0.01 -0.15 -0.04 0.88 0.59 1a9xB1 ARG 1583 H -0.15 0.30 0.23 -0.55 8.46 8.28 1a9xB1 ARG 1583 HA -0.10 0.09 0.89 -0.75 4.34 4.47 1a9xB1 ARG 1583 HB2 -0.13 -0.09 0.17 -0.04 1.90 1.81 1a9xB1 ARG 1583 HB3 -0.20 0.08 0.23 -0.04 1.80 1.87 1a9xB1 ARG 1583 HG2 -0.17 -0.03 0.03 -0.04 1.67 1.46 1a9xB1 ARG 1583 HG3 -0.19 0.04 -0.28 -0.04 1.67 1.20 1a9xB1 ARG 1583 HD2 -0.08 -0.08 0.15 -0.04 3.22 3.17 1a9xB1 ARG 1583 HD3 -0.08 0.04 0.09 -0.04 3.22 3.23 1a9xB1 ASP 1584 H -0.18 0.35 0.25 -0.55 8.40 8.28 1a9xB1 ASP 1584 HA -0.08 0.06 0.73 -0.75 4.63 4.59 1a9xB1 ASP 1584 HB2 -0.18 0.06 -0.23 -0.04 2.71 2.32 1a9xB1 ASP 1584 HB3 -0.33 -0.02 -0.07 -0.04 2.70 2.23 1a9xB1 LEU 1585 H -0.03 0.18 0.10 -0.55 8.37 8.07 1a9xB1 LEU 1585 HA -0.06 0.27 0.82 -0.75 4.35 4.63 1a9xB1 LEU 1585 HB2 -0.04 -0.03 0.01 -0.04 1.64 1.54 1a9xB1 LEU 1585 HB3 -0.02 0.00 0.10 -0.04 1.64 1.68 1a9xB1 LEU 1585 HG -0.02 0.21 -0.21 -0.04 1.64 1.57 1a9xB1 LEU 1585 HD13 -0.06 0.01 0.06 -0.04 0.93 0.90 1a9xB1 LEU 1585 HD23 -0.01 -0.03 -0.03 -0.04 0.89 0.78 1a9xB1 PRO 1586 HA 0.02 0.06 0.45 -0.51 4.44 4.46 1a9xB1 PRO 1586 HB2 -0.02 0.13 -0.05 -0.04 2.28 2.30 1a9xB1 PRO 1586 HB3 -0.04 -0.02 0.02 -0.04 2.02 1.94 1a9xB1 PRO 1586 HG2 -0.01 0.08 -0.30 -0.04 2.03 1.76 1a9xB1 PRO 1586 HG3 -0.01 -0.13 -0.29 -0.04 2.03 1.55 1a9xB1 PRO 1586 HD2 -0.05 0.14 0.14 -0.04 3.68 3.87 1a9xB1 PRO 1586 HD3 -0.00 0.07 -0.06 -0.04 3.65 3.62 1a9xB1 LEU 1587 H -0.00 0.10 0.16 -0.55 8.37 8.07 1a9xB1 LEU 1587 HA 0.00 0.08 0.38 -0.75 4.35 4.06 1a9xB1 LEU 1587 HB2 -0.01 -0.07 0.18 -0.04 1.64 1.70 1a9xB1 LEU 1587 HB3 -0.00 0.03 -0.01 -0.04 1.64 1.62 1a9xB1 LEU 1587 HG 0.00 0.02 0.05 -0.04 1.64 1.67 1a9xB1 LEU 1587 HD13 0.00 0.01 0.05 -0.04 0.93 0.95 1a9xB1 LEU 1587 HD23 -0.00 -0.00 0.05 -0.04 0.89 0.90 1a9xB1 ILE 1588 H -0.01 0.09 -0.13 -0.55 8.25 7.65 1a9xB1 ILE 1588 HA 0.01 0.21 0.90 -0.75 4.18 4.54 1a9xB1 ILE 1588 HB 0.01 0.07 0.09 -0.04 1.89 2.02 1a9xB1 ILE 1588 HG12 -0.00 -0.10 -0.09 -0.04 1.49 1.26 1a9xB1 ILE 1588 HG13 0.01 -0.00 -0.60 -0.04 1.21 0.58 1a9xB1 ILE 1588 HG23 0.01 -0.01 -0.19 -0.04 0.93 0.70 1a9xB1 ILE 1588 HD13 0.01 0.02 -0.10 -0.04 0.88 0.78 1a9xB1 ALA 1589 H 0.02 0.15 0.14 -0.55 8.40 8.17 1a9xB1 ALA 1589 HA 0.03 0.19 0.60 -0.75 4.34 4.40 1a9xB1 ALA 1589 HB3 0.03 -0.04 -0.08 -0.04 1.41 1.28 1a9xB1 SER 1590 H 0.04 0.85 0.24 -0.55 8.46 9.04 1a9xB1 SER 1590 HA 0.03 0.16 0.83 -0.75 4.49 4.75 1a9xB1 SER 1590 HB2 0.02 0.00 -0.34 -0.04 3.95 3.60 1a9xB1 SER 1590 HB3 0.03 -0.01 0.16 -0.04 3.93 4.07 1a9xB1 ASN 1591 H 0.04 0.34 0.01 -0.55 8.53 8.37 1a9xB1 ASN 1591 HA 0.12 0.11 0.58 -0.75 4.76 4.81 1a9xB1 ASN 1591 HB2 0.03 0.13 -0.15 -0.04 2.88 2.85 1a9xB1 ASN 1591 HB3 -0.04 0.09 0.02 -0.04 2.79 2.82 1a9xB1 ASN 1591 HD21 0.12 0.01 0.04 -0.04 7.03 7.16 1a9xB1 ASN 1591 HD22 0.08 0.11 0.10 -0.04 7.74 7.99 1a9xB1 PHE 1592 H 0.43 0.18 0.13 -0.55 8.34 8.54 1a9xB1 PHE 1592 HA 0.03 0.15 0.41 -0.75 4.62 4.45 1a9xB1 PHE 1592 HB2 0.03 0.07 0.12 -0.04 3.15 3.33 1a9xB1 PHE 1592 HB3 0.03 -0.00 0.13 -0.04 3.06 3.17 1a9xB1 PHE 1592 HD2 0.05 -0.01 0.01 -0.04 7.28 7.28 1a9xB1 PHE 1592 HE2 0.09 0.03 -0.02 -0.04 7.38 7.44 1a9xB1 PHE 1592 HZ 0.15 0.00 -0.02 -0.04 7.32 7.41 1a9xB1 ARG 1593 H -0.61 -0.02 -0.38 -0.55 8.46 6.89 1a9xB1 ARG 1593 HA -0.34 0.20 0.61 -0.75 4.34 4.05 1a9xB1 ARG 1593 HB2 -0.38 -0.02 -0.10 -0.04 1.90 1.36 1a9xB1 ARG 1593 HB3 -0.29 -0.04 0.01 -0.04 1.80 1.43 1a9xB1 ARG 1593 HG2 -0.97 0.10 -0.08 -0.04 1.67 0.67 1a9xB1 ARG 1593 HG3 -1.75 -0.09 -0.04 -0.04 1.67 -0.25 1a9xB1 ARG 1593 HD2 0.05 0.03 -0.04 -0.04 3.22 3.23 1a9xB1 ARG 1593 HD3 -0.22 -0.04 -0.05 -0.04 3.22 2.87 1a9xB1 ASN 1594 H -0.12 0.35 -0.33 -0.55 8.53 7.89 1a9xB1 ASN 1594 HA -0.08 0.07 0.46 -0.75 4.76 4.46 1a9xB1 ASN 1594 HB2 -0.03 0.21 -0.02 -0.04 2.88 3.01 1a9xB1 ASN 1594 HB3 -0.01 0.15 0.07 -0.04 2.79 2.96 1a9xB1 ASN 1594 HD21 0.02 -0.08 -0.22 -0.04 7.03 6.70 1a9xB1 ASN 1594 HD22 0.01 0.09 -0.17 -0.04 7.74 7.63 1a9xB1 THR 1595 H -0.03 0.80 0.53 -0.55 8.28 9.03 1a9xB1 THR 1595 HA 0.01 0.22 0.97 -0.75 4.39 4.84 1a9xB1 THR 1595 HB 0.03 -0.01 0.14 -0.04 4.32 4.44 1a9xB1 THR 1595 HG23 0.01 0.04 -0.07 -0.04 1.22 1.15 1a9xB1 GLU 1596 H 0.01 0.08 0.21 -0.55 8.60 8.35 1a9xB1 GLU 1596 HA 0.05 0.10 0.49 -0.75 4.29 4.17 1a9xB1 GLU 1596 HB2 0.09 0.19 -0.22 -0.04 2.09 2.12 1a9xB1 GLU 1596 HB3 0.15 -0.07 -0.13 -0.04 1.99 1.90 1a9xB1 GLU 1596 HG2 0.12 0.13 -0.23 -0.04 2.34 2.32 1a9xB1 GLU 1596 HG3 0.08 -0.01 0.06 -0.04 2.34 2.42 1a9xB1 ASP 1597 H 0.05 0.19 0.10 -0.55 8.40 8.19 1a9xB1 ASP 1597 HA 0.03 0.02 0.43 -0.75 4.63 4.36 1a9xB1 ASP 1597 HB2 0.03 0.04 0.13 -0.04 2.71 2.87 1a9xB1 ASP 1597 HB3 0.03 0.09 0.14 -0.04 2.70 2.92 1a9xB1 LEU 1598 H 0.03 0.18 0.18 -0.55 8.37 8.21 1a9xB1 LEU 1598 HA 0.09 0.13 0.34 -0.75 4.35 4.16 1a9xB1 LEU 1598 HB2 0.01 -0.01 0.09 -0.04 1.64 1.68 1a9xB1 LEU 1598 HB3 -0.04 0.07 0.11 -0.04 1.64 1.74 1a9xB1 LEU 1598 HG 0.03 0.05 -0.31 -0.04 1.64 1.37 1a9xB1 LEU 1598 HD13 0.12 -0.00 -0.08 -0.04 0.93 0.94 1a9xB1 LEU 1598 HD23 -0.21 0.00 -0.18 -0.04 0.89 0.46 1a9xB1 SER 1599 H 0.03 0.11 -0.08 -0.55 8.46 7.98 1a9xB1 SER 1599 HA 0.04 0.19 0.44 -0.75 4.49 4.41 1a9xB1 SER 1599 HB2 0.01 -0.01 0.12 -0.04 3.95 4.03 1a9xB1 SER 1599 HB3 0.02 -0.08 0.05 -0.04 3.93 3.89 1a9xB1 SER 1600 H 0.06 0.03 -0.30 -0.55 8.46 7.70 1a9xB1 SER 1600 HA 0.05 0.07 0.30 -0.75 4.49 4.15 1a9xB1 SER 1600 HB2 0.09 0.12 -0.01 -0.04 3.95 4.10 1a9xB1 SER 1600 HB3 0.07 0.04 -0.06 -0.04 3.93 3.93 1a9xB1 TYR 1601 H 0.20 0.39 -0.38 -0.55 8.29 7.96 1a9xB1 TYR 1601 HA 0.11 0.04 0.39 -0.75 4.56 4.35 1a9xB1 TYR 1601 HB2 0.06 0.03 -0.10 -0.04 3.06 3.01 1a9xB1 TYR 1601 HB3 0.05 0.05 0.05 -0.04 2.98 3.08 1a9xB1 TYR 1601 HD2 0.04 0.01 -0.20 -0.04 7.15 6.96 1a9xB1 TYR 1601 HE2 -0.06 0.01 -0.16 -0.04 6.85 6.60 1a9xB1 LEU 1602 H 0.16 0.56 -0.10 -0.55 8.37 8.45 1a9xB1 LEU 1602 HA 0.06 0.04 0.36 -0.75 4.35 4.05 1a9xB1 LEU 1602 HB2 0.05 0.20 0.20 -0.04 1.64 2.05 1a9xB1 LEU 1602 HB3 0.04 -0.01 -0.03 -0.04 1.64 1.59 1a9xB1 LEU 1602 HG 0.14 0.14 -0.01 -0.04 1.64 1.86 1a9xB1 LEU 1602 HD13 0.02 -0.01 -0.22 -0.04 0.93 0.68 1a9xB1 LEU 1602 HD23 0.08 -0.02 -0.15 -0.04 0.89 0.76 1a9xB1 LYS 1603 H 0.04 0.68 -0.07 -0.55 8.42 8.52 1a9xB1 LYS 1603 HA 0.00 -0.04 0.38 -0.75 4.32 3.91 1a9xB1 LYS 1603 HB2 0.02 0.08 0.12 -0.04 1.87 2.05 1a9xB1 LYS 1603 HB3 0.00 -0.01 -0.10 -0.04 1.79 1.64 1a9xB1 LYS 1603 HG2 0.01 -0.02 -0.24 -0.04 1.46 1.17 1a9xB1 LYS 1603 HG3 0.01 -0.09 -0.16 -0.04 1.46 1.18 1a9xB1 LYS 1603 HD2 0.02 -0.03 -0.24 -0.04 1.69 1.39 1a9xB1 LYS 1603 HD3 0.01 -0.05 -0.12 -0.04 1.68 1.48 1a9xB1 LYS 1603 HE2 0.01 0.03 -0.19 -0.04 2.99 2.80 1a9xB1 LYS 1603 HE3 0.01 0.10 -0.32 -0.04 2.99 2.74 1a9xB1 ARG 1604 H 0.00 0.58 -0.18 -0.55 8.46 8.30 1a9xB1 ARG 1604 HA -0.08 -0.00 0.40 -0.75 4.34 3.91 1a9xB1 ARG 1604 HB2 -0.05 -0.09 0.08 -0.04 1.90 1.81 1a9xB1 ARG 1604 HB3 -0.03 0.13 0.16 -0.04 1.80 2.02 1a9xB1 ARG 1604 HG2 -0.44 0.07 -0.30 -0.04 1.67 0.95 1a9xB1 ARG 1604 HG3 -0.22 -0.03 0.01 -0.04 1.67 1.38 1a9xB1 ARG 1604 HD2 -0.03 -0.03 -0.07 -0.04 3.22 3.04 1a9xB1 ARG 1604 HD3 -0.10 -0.02 -0.05 -0.04 3.22 3.01 1a9xB1 HIS 1605 H 0.01 0.29 -0.48 -0.55 8.41 7.69 1a9xB1 HIS 1605 HA -0.13 0.21 0.94 -0.75 4.63 4.89 1a9xB1 HIS 1605 HB2 -0.21 -0.00 0.06 -0.04 3.26 3.06 1a9xB1 HIS 1605 HB3 -0.14 -0.01 0.12 -0.04 3.20 3.13 1a9xB1 HIS 1605 HD2 -0.13 -0.07 0.10 -0.04 6.97 6.83 1a9xB1 HIS 1605 HE1 -0.38 -0.07 -0.10 -0.04 7.75 7.16 1a9xB1 ASN 1606 H -0.02 0.30 -0.54 -0.55 8.53 7.72 1a9xB1 ASN 1606 HA -0.01 0.01 0.35 -0.75 4.76 4.36 1a9xB1 ASN 1606 HB2 -0.03 0.05 -0.39 -0.04 2.88 2.46 1a9xB1 ASN 1606 HB3 -0.01 -0.02 0.28 -0.04 2.79 2.99 1a9xB1 ASN 1606 HD21 -0.03 -0.10 0.03 -0.04 7.03 6.89 1a9xB1 ASN 1606 HD22 -0.05 0.09 -0.07 -0.04 7.74 7.67 1a9xB1 ILE 1607 H 0.01 0.63 0.05 -0.55 8.25 8.39 1a9xB1 ILE 1607 HA 0.00 0.31 0.98 -0.75 4.18 4.72 1a9xB1 ILE 1607 HB 0.02 -0.19 -0.07 -0.04 1.89 1.61 1a9xB1 ILE 1607 HG12 0.04 -0.05 -0.42 -0.04 1.49 1.02 1a9xB1 ILE 1607 HG13 0.01 -0.11 -0.16 -0.04 1.21 0.90 1a9xB1 ILE 1607 HG23 -0.00 0.05 -0.29 -0.04 0.93 0.65 1a9xB1 ILE 1607 HD13 0.01 0.11 -0.26 -0.04 0.88 0.69 1a9xB1 VAL 1608 H -0.01 0.36 0.11 -0.55 8.24 8.15 1a9xB1 VAL 1608 HA -0.01 0.18 0.47 -0.75 4.13 4.02 1a9xB1 VAL 1608 HB -0.02 0.08 -0.01 -0.04 2.12 2.14 1a9xB1 VAL 1608 HG13 -0.02 -0.01 -0.33 -0.04 0.97 0.58 1a9xB1 VAL 1608 HG23 -0.01 0.05 -0.42 -0.04 0.95 0.54 1a9xB1 ALA 1609 H -0.01 0.19 0.14 -0.55 8.40 8.18 1a9xB1 ALA 1609 HA -0.03 0.19 0.71 -0.75 4.34 4.46 1a9xB1 ALA 1609 HB3 -0.02 0.01 -0.20 -0.04 1.41 1.16 1a9xB1 ILE 1610 H -0.05 0.65 0.30 -0.55 8.25 8.60 1a9xB1 ILE 1610 HA -0.02 0.39 1.02 -0.75 4.18 4.82 1a9xB1 ILE 1610 HB -0.03 -0.03 -0.35 -0.04 1.89 1.44 1a9xB1 ILE 1610 HG12 -0.02 0.09 -0.21 -0.04 1.49 1.30 1a9xB1 ILE 1610 HG13 -0.01 0.02 -0.25 -0.04 1.21 0.93 1a9xB1 ILE 1610 HG23 -0.06 -0.01 -0.11 -0.04 0.93 0.70 1a9xB1 ILE 1610 HD13 -0.01 -0.04 -0.40 -0.04 0.88 0.39 1a9xB1 ALA 1611 H -0.02 0.65 0.34 -0.55 8.40 8.83 1a9xB1 ALA 1611 HA -0.06 0.21 0.68 -0.75 4.34 4.41 1a9xB1 ALA 1611 HB3 -0.04 -0.02 -0.10 -0.04 1.41 1.21 1a9xB1 ASP 1612 H -0.05 0.22 -0.03 -0.55 8.40 7.99 1a9xB1 ASP 1612 HA -0.04 0.30 0.50 -0.75 4.63 4.63 1a9xB1 ASP 1612 HB2 0.00 0.02 0.23 -0.04 2.71 2.92 1a9xB1 ASP 1612 HB3 -0.01 0.00 0.26 -0.04 2.70 2.92 1a9xB1 ILE 1613 H -0.05 0.25 -0.03 -0.55 8.25 7.88 1a9xB1 ILE 1613 HA 0.05 0.37 1.11 -0.75 4.18 4.96 1a9xB1 ILE 1613 HB 0.14 -0.08 -0.08 -0.04 1.89 1.83 1a9xB1 ILE 1613 HG12 -0.10 0.02 -0.30 -0.04 1.49 1.08 1a9xB1 ILE 1613 HG13 -0.09 0.05 -0.25 -0.04 1.21 0.89 1a9xB1 ILE 1613 HG23 0.05 0.10 -0.57 -0.04 0.93 0.46 1a9xB1 ILE 1613 HD13 -0.30 -0.03 -0.56 -0.04 0.88 -0.05 1a9xB1 ASP 1614 H 0.13 0.22 0.06 -0.55 8.40 8.26 1a9xB1 ASP 1614 HA -0.02 0.13 0.62 -0.75 4.63 4.61 1a9xB1 ASP 1614 HB2 0.04 0.13 0.12 -0.04 2.71 2.96 1a9xB1 ASP 1614 HB3 0.12 0.04 0.23 -0.04 2.70 3.05 1a9xB1 THR 1615 H -0.08 0.48 0.17 -0.55 8.28 8.29 1a9xB1 THR 1615 HA -0.18 0.07 0.25 -0.75 4.39 3.77 1a9xB1 THR 1615 HB -0.12 0.02 -0.10 -0.04 4.32 4.08 1a9xB1 THR 1615 HG23 -0.13 0.05 -0.29 -0.04 1.22 0.81 1a9xB1 ARG 1616 H -0.07 0.08 -0.34 -0.55 8.46 7.58 1a9xB1 ARG 1616 HA -0.13 0.14 0.47 -0.75 4.34 4.07 1a9xB1 ARG 1616 HB2 -0.07 0.05 0.04 -0.04 1.90 1.89 1a9xB1 ARG 1616 HB3 -0.05 -0.00 0.04 -0.04 1.80 1.75 1a9xB1 ARG 1616 HG2 -0.08 0.01 -0.16 -0.04 1.67 1.40 1a9xB1 ARG 1616 HG3 -0.10 0.01 0.02 -0.04 1.67 1.56 1a9xB1 ARG 1616 HD2 -0.05 0.02 -0.01 -0.04 3.22 3.14 1a9xB1 ARG 1616 HD3 -0.04 0.00 -0.03 -0.04 3.22 3.11 1a9xB1 LYS 1617 H -0.01 0.10 -0.15 -0.55 8.42 7.81 1a9xB1 LYS 1617 HA -0.01 0.08 0.39 -0.75 4.32 4.03 1a9xB1 LYS 1617 HB2 0.05 -0.04 0.11 -0.04 1.87 1.95 1a9xB1 LYS 1617 HB3 0.20 0.18 0.10 -0.04 1.79 2.23 1a9xB1 LYS 1617 HG2 0.16 0.02 -0.20 -0.04 1.46 1.40 1a9xB1 LYS 1617 HG3 0.03 0.01 0.02 -0.04 1.46 1.47 1a9xB1 LYS 1617 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.66 1a9xB1 LYS 1617 HD3 0.06 -0.01 0.01 -0.04 1.68 1.70 1a9xB1 LYS 1617 HE2 -0.10 -0.01 -0.05 -0.04 2.99 2.78 1a9xB1 LYS 1617 HE3 -0.07 0.01 -0.00 -0.04 2.99 2.88 1a9xB1 LEU 1618 H -0.04 0.27 -0.45 -0.55 8.37 7.61 1a9xB1 LEU 1618 HA 0.01 0.06 0.31 -0.75 4.35 3.98 1a9xB1 LEU 1618 HB2 -0.74 0.01 -0.09 -0.04 1.64 0.77 1a9xB1 LEU 1618 HB3 -0.28 0.06 -0.01 -0.04 1.64 1.38 1a9xB1 LEU 1618 HG -0.19 0.02 -0.35 -0.04 1.64 1.07 1a9xB1 LEU 1618 HD13 -0.25 -0.01 -0.12 -0.04 0.93 0.51 1a9xB1 LEU 1618 HD23 -0.48 -0.00 -0.21 -0.04 0.89 0.16 1a9xB1 THR 1619 H -0.21 0.62 -0.11 -0.55 8.28 8.03 1a9xB1 THR 1619 HA -0.50 0.02 0.33 -0.75 4.39 3.49 1a9xB1 THR 1619 HB -0.36 0.06 0.11 -0.04 4.32 4.09 1a9xB1 THR 1619 HG23 -1.44 -0.02 -0.09 -0.04 1.22 -0.37 1a9xB1 ARG 1620 H -0.18 0.66 -0.26 -0.55 8.46 8.12 1a9xB1 ARG 1620 HA -0.21 0.00 0.42 -0.75 4.34 3.80 1a9xB1 ARG 1620 HB2 -0.08 0.09 0.12 -0.04 1.90 2.00 1a9xB1 ARG 1620 HB3 -0.08 0.00 0.03 -0.04 1.80 1.70 1a9xB1 ARG 1620 HG2 -0.15 -0.06 -0.02 -0.04 1.67 1.39 1a9xB1 ARG 1620 HG3 -0.10 0.03 -0.08 -0.04 1.67 1.48 1a9xB1 ARG 1620 HD2 -0.08 -0.01 -0.02 -0.04 3.22 3.07 1a9xB1 ARG 1620 HD3 -0.06 -0.04 -0.05 -0.04 3.22 3.04 1a9xB1 LEU 1621 H -0.07 0.44 -0.32 -0.55 8.37 7.88 1a9xB1 LEU 1621 HA -0.02 0.01 0.47 -0.75 4.35 4.05 1a9xB1 LEU 1621 HB2 0.04 0.01 0.09 -0.04 1.64 1.74 1a9xB1 LEU 1621 HB3 0.03 0.14 0.18 -0.04 1.64 1.95 1a9xB1 LEU 1621 HG 0.04 0.06 -0.19 -0.04 1.64 1.51 1a9xB1 LEU 1621 HD13 0.02 -0.02 0.01 -0.04 0.93 0.90 1a9xB1 LEU 1621 HD23 0.12 -0.03 -0.06 -0.04 0.89 0.87 1a9xB1 LEU 1622 H -0.08 0.52 -0.09 -0.55 8.37 8.18 1a9xB1 LEU 1622 HA 0.02 0.28 0.27 -0.75 4.35 4.17 1a9xB1 LEU 1622 HB2 0.04 -0.01 0.04 -0.04 1.64 1.68 1a9xB1 LEU 1622 HB3 0.15 -0.03 -0.09 -0.04 1.64 1.63 1a9xB1 LEU 1622 HG -0.02 0.16 -0.03 -0.04 1.64 1.71 1a9xB1 LEU 1622 HD13 0.09 -0.06 -0.29 -0.04 0.93 0.63 1a9xB1 LEU 1622 HD23 0.04 0.03 -0.04 -0.04 0.89 0.89 1a9xB1 ARG 1623 H -0.25 0.54 -0.27 -0.55 8.46 7.93 1a9xB1 ARG 1623 HA -0.94 -0.01 0.39 -0.75 4.34 3.03 1a9xB1 ARG 1623 HB2 -0.52 -0.07 0.05 -0.04 1.90 1.32 1a9xB1 ARG 1623 HB3 -0.28 0.05 0.14 -0.04 1.80 1.67 1a9xB1 ARG 1623 HG2 -0.05 0.08 -0.44 -0.04 1.67 1.22 1a9xB1 ARG 1623 HG3 -0.11 -0.06 -0.02 -0.04 1.67 1.44 1a9xB1 ARG 1623 HD2 -0.00 -0.04 -0.04 -0.04 3.22 3.10 1a9xB1 ARG 1623 HD3 -0.13 -0.05 -0.04 -0.04 3.22 2.96 1a9xB1 GLU 1624 H -0.09 0.50 -0.13 -0.55 8.60 8.34 1a9xB1 GLU 1624 HA 0.01 -0.01 0.39 -0.75 4.29 3.93 1a9xB1 GLU 1624 HB2 -0.03 0.14 0.24 -0.04 2.09 2.40 1a9xB1 GLU 1624 HB3 -0.00 -0.04 -0.05 -0.04 1.99 1.85 1a9xB1 GLU 1624 HG2 -0.04 0.02 0.07 -0.04 2.34 2.35 1a9xB1 GLU 1624 HG3 -0.02 -0.07 0.02 -0.04 2.34 2.23 1a9xB1 LYS 1625 H 0.01 0.85 0.09 -0.55 8.42 8.82 1a9xB1 LYS 1625 HA 0.04 0.15 0.99 -0.75 4.32 4.75 1a9xB1 LYS 1625 HB2 0.02 0.05 0.11 -0.04 1.87 2.01 1a9xB1 LYS 1625 HB3 0.03 -0.02 0.14 -0.04 1.79 1.90 1a9xB1 LYS 1625 HG2 0.02 -0.02 0.03 -0.04 1.46 1.45 1a9xB1 LYS 1625 HG3 0.02 -0.01 -0.22 -0.04 1.46 1.21 1a9xB1 LYS 1625 HD2 0.01 -0.05 -0.03 -0.04 1.69 1.58 1a9xB1 LYS 1625 HD3 0.01 0.01 0.02 -0.04 1.68 1.67 1a9xB1 LYS 1625 HE2 0.01 0.03 0.01 -0.04 2.99 3.00 1a9xB1 LYS 1625 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.93 1a9xB1 GLY 1626 H 0.08 0.24 -0.44 -0.55 8.43 7.76 1a9xB1 GLY 1626 HA2 0.23 -0.04 0.28 -0.51 4.01 3.97 1a9xB1 GLY 1626 HA3 0.11 0.07 0.71 -0.51 4.01 4.38 1a9xB1 ALA 1627 H 0.12 0.57 0.43 -0.55 8.40 8.97 1a9xB1 ALA 1627 HA 0.08 0.00 0.55 -0.75 4.34 4.22 1a9xB1 ALA 1627 HB3 0.05 -0.02 0.17 -0.04 1.41 1.57 1a9xB1 GLN 1628 H 0.04 0.32 0.35 -0.55 8.47 8.63 1a9xB1 GLN 1628 HA 0.05 0.18 0.88 -0.75 4.36 4.72 1a9xB1 GLN 1628 HB2 0.03 -0.06 0.03 -0.04 2.15 2.11 1a9xB1 GLN 1628 HB3 0.04 -0.05 0.09 -0.04 2.02 2.06 1a9xB1 GLN 1628 HG2 0.04 0.11 -0.00 -0.04 2.40 2.51 1a9xB1 GLN 1628 HG3 0.04 0.28 -0.32 -0.04 2.39 2.35 1a9xB1 GLN 1628 HE21 0.05 -0.11 -0.07 -0.04 6.97 6.79 1a9xB1 GLN 1628 HE22 0.04 0.16 -0.15 -0.04 7.69 7.69 1a9xB1 ASN 1629 H 0.06 0.20 0.28 -0.55 8.53 8.52 1a9xB1 ASN 1629 HA -0.02 0.10 0.99 -0.75 4.76 5.08 1a9xB1 ASN 1629 HB2 0.12 0.07 0.17 -0.04 2.88 3.19 1a9xB1 ASN 1629 HB3 0.09 0.10 0.15 -0.04 2.79 3.09 1a9xB1 ASN 1629 HD21 0.21 -0.03 -0.09 -0.04 7.03 7.07 1a9xB1 ASN 1629 HD22 0.20 0.21 0.02 -0.04 7.74 8.13 1a9xB1 GLY 1630 H -0.12 0.66 0.45 -0.55 8.43 8.88 1a9xB1 GLY 1630 HA2 -0.01 0.11 0.95 -0.51 4.01 4.56 1a9xB1 GLY 1630 HA3 -0.03 -0.05 0.33 -0.51 4.01 3.75 1a9xB1 CYS 1631 H -0.02 0.59 0.37 -0.55 8.50 8.89 1a9xB1 CYS 1631 HA -0.05 0.35 0.92 -0.75 4.58 5.04 1a9xB1 CYS 1631 HB2 -0.02 0.07 -0.08 -0.04 2.97 2.90 1a9xB1 CYS 1631 HB3 -0.01 0.08 -0.03 -0.04 2.97 2.97 1a9xB1 ILE 1632 H -0.04 0.61 0.33 -0.55 8.25 8.61 1a9xB1 ILE 1632 HA -0.02 0.40 1.28 -0.75 4.18 5.07 1a9xB1 ILE 1632 HB -0.03 -0.03 0.01 -0.04 1.89 1.80 1a9xB1 ILE 1632 HG12 -0.05 -0.02 -0.24 -0.04 1.49 1.14 1a9xB1 ILE 1632 HG13 -0.05 -0.06 -0.26 -0.04 1.21 0.80 1a9xB1 ILE 1632 HG23 -0.02 -0.02 -0.45 -0.04 0.93 0.39 1a9xB1 ILE 1632 HD13 -0.05 -0.00 -0.31 -0.04 0.88 0.48 1a9xB1 ILE 1633 H -0.01 0.64 0.34 -0.55 8.25 8.67 1a9xB1 ILE 1633 HA -0.00 0.38 1.20 -0.75 4.18 5.00 1a9xB1 ILE 1633 HB 0.00 -0.06 0.05 -0.04 1.89 1.85 1a9xB1 ILE 1633 HG12 0.00 0.07 -0.09 -0.04 1.49 1.43 1a9xB1 ILE 1633 HG13 -0.00 -0.02 -0.40 -0.04 1.21 0.75 1a9xB1 ILE 1633 HG23 0.01 -0.02 -0.18 -0.04 0.93 0.70 1a9xB1 ILE 1633 HD13 0.01 -0.02 -0.10 -0.04 0.88 0.73 1a9xB1 ALA 1634 H -0.00 0.79 0.31 -0.55 8.40 8.96 1a9xB1 ALA 1634 HA 0.00 0.18 1.21 -0.75 4.34 4.98 1a9xB1 ALA 1634 HB3 -0.00 -0.01 0.12 -0.04 1.41 1.48 1a9xB1 GLY 1635 H 0.01 0.46 0.07 -0.55 8.43 8.42 1a9xB1 GLY 1635 HA2 0.00 0.09 0.40 -0.51 4.01 3.99 1a9xB1 GLY 1635 HA3 0.01 -0.04 0.33 -0.51 4.01 3.80 1a9xB1 ASP 1636 H 0.01 0.11 0.09 -0.55 8.40 8.06 1a9xB1 ASP 1636 HA 0.01 0.15 0.49 -0.75 4.63 4.52 1a9xB1 ASP 1636 HB2 0.00 -0.04 0.14 -0.04 2.71 2.78 1a9xB1 ASP 1636 HB3 0.00 0.03 0.02 -0.04 2.70 2.71 1a9xB1 ASN 1637 H 0.01 0.06 -0.28 -0.55 8.53 7.76 1a9xB1 ASN 1637 HA 0.01 0.26 0.78 -0.75 4.76 5.06 1a9xB1 ASN 1637 HB2 0.01 -0.07 0.04 -0.04 2.88 2.82 1a9xB1 ASN 1637 HB3 0.01 -0.01 0.06 -0.04 2.79 2.81 1a9xB1 ASN 1637 HD21 0.00 -0.00 0.02 -0.04 7.03 7.00 1a9xB1 ASN 1637 HD22 0.00 -0.00 0.03 -0.04 7.74 7.73 1a9xB1 PRO 1638 HA 0.02 -0.02 0.51 -0.51 4.44 4.43 1a9xB1 PRO 1638 HB2 0.04 -0.01 -0.13 -0.04 2.28 2.15 1a9xB1 PRO 1638 HB3 0.02 0.05 -0.11 -0.04 2.02 1.94 1a9xB1 PRO 1638 HG2 0.04 0.02 -0.22 -0.04 2.03 1.83 1a9xB1 PRO 1638 HG3 0.02 -0.01 -0.27 -0.04 2.03 1.74 1a9xB1 PRO 1638 HD2 0.03 0.17 -0.06 -0.04 3.68 3.78 1a9xB1 PRO 1638 HD3 0.02 0.19 -0.72 -0.04 3.65 3.09 1a9xB1 ASP 1639 H 0.02 0.15 0.12 -0.55 8.40 8.13 1a9xB1 ASP 1639 HA 0.02 0.16 0.62 -0.75 4.63 4.68 1a9xB1 ASP 1639 HB2 0.01 0.16 0.12 -0.04 2.71 2.96 1a9xB1 ASP 1639 HB3 0.01 -0.02 0.18 -0.04 2.70 2.84 1a9xB1 ALA 1640 H 0.03 0.31 0.18 -0.55 8.40 8.38 1a9xB1 ALA 1640 HA 0.02 0.11 0.33 -0.75 4.34 4.05 1a9xB1 ALA 1640 HB3 0.05 0.05 0.03 -0.04 1.41 1.49 1a9xB1 ALA 1641 H 0.02 0.05 -0.18 -0.55 8.40 7.74 1a9xB1 ALA 1641 HA 0.01 0.22 0.62 -0.75 4.34 4.44 1a9xB1 ALA 1641 HB3 0.01 0.02 0.03 -0.04 1.41 1.43 1a9xB1 LEU 1642 H 0.01 -0.04 -0.32 -0.55 8.37 7.48 1a9xB1 LEU 1642 HA 0.01 0.10 0.37 -0.75 4.35 4.08 1a9xB1 LEU 1642 HB2 0.01 -0.01 0.06 -0.04 1.64 1.66 1a9xB1 LEU 1642 HB3 0.01 0.03 0.12 -0.04 1.64 1.75 1a9xB1 LEU 1642 HG 0.01 0.02 -0.18 -0.04 1.64 1.45 1a9xB1 LEU 1642 HD13 0.01 0.00 -0.01 -0.04 0.93 0.90 1a9xB1 LEU 1642 HD23 0.01 0.00 -0.02 -0.04 0.89 0.84 1a9xB1 ALA 1643 H 0.01 0.67 -0.13 -0.55 8.40 8.40 1a9xB1 ALA 1643 HA 0.01 -0.01 0.16 -0.75 4.34 3.75 1a9xB1 ALA 1643 HB3 0.00 0.03 -0.08 -0.04 1.41 1.32 1a9xB1 LEU 1644 H 0.01 0.36 -0.50 -0.55 8.37 7.69 1a9xB1 LEU 1644 HA 0.02 0.04 0.29 -0.75 4.35 3.94 1a9xB1 LEU 1644 HB2 0.01 0.05 0.07 -0.04 1.64 1.73 1a9xB1 LEU 1644 HB3 0.01 0.07 0.08 -0.04 1.64 1.76 1a9xB1 LEU 1644 HG 0.02 -0.01 -0.21 -0.04 1.64 1.39 1a9xB1 LEU 1644 HD13 0.02 0.01 -0.05 -0.04 0.93 0.87 1a9xB1 LEU 1644 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.83 1a9xB1 GLU 1645 H 0.02 0.48 -0.24 -0.55 8.60 8.31 1a9xB1 GLU 1645 HA 0.02 0.03 0.44 -0.75 4.29 4.03 1a9xB1 GLU 1645 HB2 0.02 0.05 0.12 -0.04 2.09 2.23 1a9xB1 GLU 1645 HB3 0.02 0.10 0.19 -0.04 1.99 2.25 1a9xB1 GLU 1645 HG2 0.02 -0.00 -0.09 -0.04 2.34 2.23 1a9xB1 GLU 1645 HG3 0.02 -0.02 -0.00 -0.04 2.34 2.30 1a9xB1 LYS 1646 H 0.02 0.48 -0.12 -0.55 8.42 8.25 1a9xB1 LYS 1646 HA 0.05 0.03 0.31 -0.75 4.32 3.96 1a9xB1 LYS 1646 HB2 0.02 0.06 -0.07 -0.04 1.87 1.85 1a9xB1 LYS 1646 HB3 0.04 -0.02 -0.05 -0.04 1.79 1.72 1a9xB1 LYS 1646 HG2 0.03 -0.02 -0.06 -0.04 1.46 1.36 1a9xB1 LYS 1646 HG3 0.02 0.15 -0.13 -0.04 1.46 1.46 1a9xB1 LYS 1646 HD2 0.01 -0.05 -0.16 -0.04 1.69 1.44 1a9xB1 LYS 1646 HD3 0.02 0.02 -0.12 -0.04 1.68 1.55 1a9xB1 LYS 1646 HE2 0.02 0.03 -0.08 -0.04 2.99 2.92 1a9xB1 LYS 1646 HE3 0.02 0.00 -0.08 -0.04 2.99 2.89 1a9xB1 ALA 1647 H 0.03 0.51 -0.43 -0.55 8.40 7.97 1a9xB1 ALA 1647 HA 0.04 0.04 0.26 -0.75 4.34 3.92 1a9xB1 ALA 1647 HB3 0.02 0.02 -0.15 -0.04 1.41 1.26 1a9xB1 ARG 1648 H 0.05 0.55 -0.19 -0.55 8.46 8.32 1a9xB1 ARG 1648 HA 0.06 0.02 0.52 -0.75 4.34 4.19 1a9xB1 ARG 1648 HB2 0.03 0.05 0.14 -0.04 1.90 2.08 1a9xB1 ARG 1648 HB3 0.03 -0.06 0.06 -0.04 1.80 1.79 1a9xB1 ARG 1648 HG2 0.03 -0.04 0.09 -0.04 1.67 1.71 1a9xB1 ARG 1648 HG3 0.03 0.16 0.07 -0.04 1.67 1.89 1a9xB1 ARG 1648 HD2 0.02 -0.07 -0.05 -0.04 3.22 3.08 1a9xB1 ARG 1648 HD3 0.02 -0.05 0.01 -0.04 3.22 3.17 1a9xB1 ALA 1649 H 0.07 0.44 -0.21 -0.55 8.40 8.15 1a9xB1 ALA 1649 HA 0.04 0.07 0.53 -0.75 4.34 4.22 1a9xB1 ALA 1649 HB3 0.04 -0.05 0.05 -0.04 1.41 1.41 1a9xB1 PHE 1650 H 0.20 0.25 -0.54 -0.55 8.34 7.70 1a9xB1 PHE 1650 HA 0.02 0.01 0.40 -0.75 4.62 4.29 1a9xB1 PHE 1650 HB2 0.02 0.03 0.09 -0.04 3.15 3.25 1a9xB1 PHE 1650 HB3 0.02 0.09 0.07 -0.04 3.06 3.19 1a9xB1 PHE 1650 HD2 0.02 0.03 -0.08 -0.04 7.28 7.21 1a9xB1 PHE 1650 HE2 0.03 -0.04 -0.01 -0.04 7.38 7.32 1a9xB1 PHE 1650 HZ 0.04 0.06 0.02 -0.04 7.32 7.40 1a9xB1 PRO 1651 HA -0.17 0.11 0.43 -0.51 4.44 4.30 1a9xB1 PRO 1651 HB2 -0.32 0.13 -0.03 -0.04 2.28 2.02 1a9xB1 PRO 1651 HB3 -0.18 -0.01 0.10 -0.04 2.02 1.89 1a9xB1 PRO 1651 HG2 -0.49 -0.01 0.08 -0.04 2.03 1.56 1a9xB1 PRO 1651 HG3 -0.19 0.01 0.09 -0.04 2.03 1.91 1a9xB1 PRO 1651 HD2 -0.80 0.00 0.21 -0.04 3.68 3.05 1a9xB1 PRO 1651 HD3 -0.14 0.23 0.24 -0.04 3.65 3.95 1a9xB1 GLY 1652 H -1.60 0.04 -0.11 -0.55 8.43 6.21 1a9xB1 GLY 1652 HA2 0.11 -0.07 0.28 -0.51 4.01 3.83 1a9xB1 GLY 1652 HA3 -0.04 0.24 0.81 -0.51 4.01 4.51 1a9xB1 LEU 1653 H 0.18 0.12 0.13 -0.55 8.37 8.25 1a9xB1 LEU 1653 HA 0.13 0.12 0.55 -0.75 4.35 4.39 1a9xB1 LEU 1653 HB2 0.18 0.01 0.12 -0.04 1.64 1.91 1a9xB1 LEU 1653 HB3 0.29 -0.05 0.03 -0.04 1.64 1.87 1a9xB1 LEU 1653 HG 0.21 0.00 0.05 -0.04 1.64 1.86 1a9xB1 LEU 1653 HD13 0.44 0.04 -0.11 -0.04 0.93 1.27 1a9xB1 LEU 1653 HD23 0.16 0.03 0.00 -0.04 0.89 1.04 1a9xB1 ASN 1654 H 0.11 0.09 -0.13 -0.55 8.53 8.06 1a9xB1 ASN 1654 HA 0.38 -0.03 0.47 -0.75 4.76 4.82 1a9xB1 ASN 1654 HB2 0.09 0.01 0.12 -0.04 2.88 3.05 1a9xB1 ASN 1654 HB3 0.07 0.09 0.04 -0.04 2.79 2.95 1a9xB1 ASN 1654 HD21 0.09 -0.04 0.04 -0.04 7.03 7.08 1a9xB1 ASN 1654 HD22 0.05 0.06 0.03 -0.04 7.74 7.85 1a9xB1 GLY 1655 H 0.02 0.04 0.23 -0.55 8.43 8.18 1a9xB1 GLY 1655 HA2 -0.05 -0.07 0.28 -0.51 4.01 3.66 1a9xB1 GLY 1655 HA3 -0.01 0.12 0.40 -0.51 4.01 4.01 1a9xB1 MET 1656 H 0.01 0.46 -0.27 -0.55 8.47 8.12 1a9xB1 MET 1656 HA -0.02 0.16 0.92 -0.75 4.52 4.83 1a9xB1 MET 1656 HB2 -0.02 0.27 -0.10 -0.04 2.15 2.26 1a9xB1 MET 1656 HB3 0.04 -0.10 0.14 -0.04 2.03 2.07 1a9xB1 MET 1656 HG2 0.03 -0.08 -0.36 -0.04 2.63 2.18 1a9xB1 MET 1656 HG3 -0.01 0.02 -0.04 -0.04 2.56 2.48 1a9xB1 MET 1656 HE3 -0.28 -0.02 -0.06 -0.04 2.10 1.70 1a9xB1 ASP 1657 H -0.00 0.23 0.12 -0.55 8.40 8.21 1a9xB1 ASP 1657 HA -0.03 0.26 0.82 -0.75 4.63 4.92 1a9xB1 ASP 1657 HB2 0.00 0.00 -0.09 -0.04 2.71 2.59 1a9xB1 ASP 1657 HB3 0.05 0.06 0.10 -0.04 2.70 2.86 1a9xB1 LEU 1658 H 0.01 0.32 0.14 -0.55 8.37 8.30 1a9xB1 LEU 1658 HA 0.06 0.22 0.89 -0.75 4.35 4.77 1a9xB1 LEU 1658 HB2 0.06 0.05 -0.38 -0.04 1.64 1.32 1a9xB1 LEU 1658 HB3 0.08 0.01 -0.02 -0.04 1.64 1.67 1a9xB1 LEU 1658 HG 0.07 -0.03 -0.37 -0.04 1.64 1.26 1a9xB1 LEU 1658 HD13 0.13 -0.02 -0.13 -0.04 0.93 0.86 1a9xB1 LEU 1658 HD23 0.09 0.03 -0.10 -0.04 0.89 0.86 1a9xB1 ALA 1659 H 0.05 0.07 0.04 -0.55 8.40 8.02 1a9xB1 ALA 1659 HA 0.11 0.29 0.45 -0.75 4.34 4.44 1a9xB1 ALA 1659 HB3 0.17 0.01 0.08 -0.04 1.41 1.64 1a9xB1 LYS 1660 H 0.16 0.09 -0.25 -0.55 8.42 7.85 1a9xB1 LYS 1660 HA 0.08 0.03 0.41 -0.75 4.32 4.09 1a9xB1 LYS 1660 HB2 -0.06 0.04 0.02 -0.04 1.87 1.83 1a9xB1 LYS 1660 HB3 0.04 -0.05 0.01 -0.04 1.79 1.76 1a9xB1 LYS 1660 HG2 0.08 -0.06 -0.18 -0.04 1.46 1.26 1a9xB1 LYS 1660 HG3 0.03 0.10 -0.27 -0.04 1.46 1.27 1a9xB1 LYS 1660 HD2 -0.04 -0.01 -0.05 -0.04 1.69 1.56 1a9xB1 LYS 1660 HD3 0.07 -0.05 -0.04 -0.04 1.68 1.61 1a9xB1 LYS 1660 HE2 0.03 0.07 0.02 -0.04 2.99 3.07 1a9xB1 LYS 1660 HE3 0.02 0.03 -0.05 -0.04 2.99 2.94 1a9xB1 GLU 1661 H 0.08 0.06 -0.65 -0.55 8.60 7.55 1a9xB1 GLU 1661 HA 0.05 0.11 0.54 -0.75 4.29 4.23 1a9xB1 GLU 1661 HB2 0.08 0.18 0.03 -0.04 2.09 2.34 1a9xB1 GLU 1661 HB3 0.07 -0.00 0.06 -0.04 1.99 2.07 1a9xB1 GLU 1661 HG2 0.05 -0.20 -0.11 -0.04 2.34 2.03 1a9xB1 GLU 1661 HG3 0.06 0.10 0.11 -0.04 2.34 2.56 1a9xB1 VAL 1662 H 0.08 0.31 -0.26 -0.55 8.24 7.82 1a9xB1 VAL 1662 HA 0.11 0.26 1.04 -0.75 4.13 4.79 1a9xB1 VAL 1662 HB 0.08 -0.09 0.14 -0.04 2.12 2.21 1a9xB1 VAL 1662 HG13 0.15 0.01 -0.10 -0.04 0.97 0.99 1a9xB1 VAL 1662 HG23 0.04 0.02 -0.11 -0.04 0.95 0.86 1a9xB1 THR 1663 H 0.07 0.13 -0.22 -0.55 8.28 7.71 1a9xB1 THR 1663 HA 0.05 -0.05 0.51 -0.75 4.39 4.15 1a9xB1 THR 1663 HB 0.08 0.17 0.25 -0.04 4.32 4.78 1a9xB1 THR 1663 HG23 0.04 0.03 0.03 -0.04 1.22 1.28 1a9xB1 THR 1664 H 0.06 0.01 0.13 -0.55 8.28 7.93 1a9xB1 THR 1664 HA 0.08 0.10 0.41 -0.75 4.39 4.23 1a9xB1 THR 1664 HB 0.28 -0.05 0.08 -0.04 4.32 4.59 1a9xB1 THR 1664 HG23 0.09 -0.02 -0.41 -0.04 1.22 0.84 1a9xB1 ALA 1665 H 0.05 0.08 0.17 -0.55 8.40 8.16 1a9xB1 ALA 1665 HA 0.02 0.12 0.54 -0.75 4.34 4.27 1a9xB1 ALA 1665 HB3 0.02 0.00 0.10 -0.04 1.41 1.50 1a9xB1 GLU 1666 H 0.07 0.11 0.08 -0.55 8.60 8.31 1a9xB1 GLU 1666 HA 0.03 0.22 0.97 -0.75 4.29 4.76 1a9xB1 GLU 1666 HB2 0.06 0.14 0.04 -0.04 2.09 2.29 1a9xB1 GLU 1666 HB3 0.03 0.02 0.08 -0.04 1.99 2.09 1a9xB1 GLU 1666 HG2 0.03 -0.00 -0.12 -0.04 2.34 2.20 1a9xB1 GLU 1666 HG3 0.05 -0.08 0.04 -0.04 2.34 2.30 1a9xB1 ALA 1667 H 0.03 0.09 0.16 -0.55 8.40 8.13 1a9xB1 ALA 1667 HA 0.01 0.19 0.64 -0.75 4.34 4.43 1a9xB1 ALA 1667 HB3 -0.02 -0.01 0.10 -0.04 1.41 1.44 1a9xB1 TYR 1668 H -0.19 0.54 0.42 -0.55 8.29 8.50 1a9xB1 TYR 1668 HA 0.05 0.14 0.80 -0.75 4.56 4.80 1a9xB1 TYR 1668 HB2 0.08 -0.02 0.17 -0.04 3.06 3.25 1a9xB1 TYR 1668 HB3 0.05 0.08 -0.11 -0.04 2.98 2.96 1a9xB1 TYR 1668 HD2 0.13 0.19 -0.14 -0.04 7.15 7.30 1a9xB1 TYR 1668 HE2 0.24 -0.04 -0.06 -0.04 6.85 6.95 1a9xB1 SER 1669 H 0.23 0.17 0.23 -0.55 8.46 8.54 1a9xB1 SER 1669 HA 0.10 0.46 1.17 -0.75 4.49 5.46 1a9xB1 SER 1669 HB2 0.06 0.05 0.07 -0.04 3.95 4.09 1a9xB1 SER 1669 HB3 0.09 -0.06 0.16 -0.04 3.93 4.07 1a9xB1 TRP 1670 H 0.25 0.57 0.29 -0.55 7.97 8.54 1a9xB1 TRP 1670 HA 0.11 0.11 0.87 -0.75 4.62 4.94 1a9xB1 TRP 1670 HB2 0.10 0.00 -0.11 -0.04 3.23 3.18 1a9xB1 TRP 1670 HB3 0.03 -0.02 0.06 -0.04 3.23 3.26 1a9xB1 TRP 1670 HD1 0.03 0.06 -0.38 -0.04 7.22 6.89 1a9xB1 TRP 1670 HE1 0.03 0.60 -0.09 -0.04 10.20 10.70 1a9xB1 TRP 1670 HE3 0.32 0.01 -0.04 -0.04 7.59 7.84 1a9xB1 TRP 1670 HZ2 0.05 0.07 -0.03 -0.04 7.44 7.49 1a9xB1 TRP 1670 HZ3 0.10 0.00 -0.02 -0.04 7.13 7.17 1a9xB1 TRP 1670 HH2 0.06 0.01 -0.02 -0.04 7.19 7.20 1a9xB1 THR 1671 H -0.45 0.13 0.11 -0.55 8.28 7.53 1a9xB1 THR 1671 HA 0.11 0.27 0.85 -0.75 4.39 4.87 1a9xB1 THR 1671 HB -0.01 0.01 0.11 -0.04 4.32 4.39 1a9xB1 THR 1671 HG23 0.03 -0.03 -0.20 -0.04 1.22 0.98 1a9xB1 GLN 1672 H -0.81 0.11 0.04 -0.55 8.47 7.26 1a9xB1 GLN 1672 HA -0.11 0.17 0.97 -0.75 4.36 4.64 1a9xB1 GLN 1672 HB2 -0.50 -0.09 0.00 -0.04 2.15 1.52 1a9xB1 GLN 1672 HB3 -0.77 -0.05 0.10 -0.04 2.02 1.26 1a9xB1 GLN 1672 HG2 0.03 0.28 -0.27 -0.04 2.40 2.40 1a9xB1 GLN 1672 HG3 -0.09 0.20 -0.16 -0.04 2.39 2.29 1a9xB1 GLN 1672 HE21 0.00 -0.13 -0.08 -0.04 6.97 6.72 1a9xB1 GLN 1672 HE22 -0.03 0.61 -0.07 -0.04 7.69 8.17 1a9xB1 GLY 1673 H 0.03 0.16 0.06 -0.55 8.43 8.13 1a9xB1 GLY 1673 HA2 0.12 0.21 0.48 -0.51 4.01 4.31 1a9xB1 GLY 1673 HA3 0.06 0.04 0.29 -0.51 4.01 3.89 1a9xB1 SER 1674 H 0.06 0.10 0.08 -0.55 8.46 8.16 1a9xB1 SER 1674 HA 0.15 0.13 0.61 -0.75 4.49 4.62 1a9xB1 SER 1674 HB2 0.05 0.00 0.04 -0.04 3.95 4.00 1a9xB1 SER 1674 HB3 0.13 0.00 0.05 -0.04 3.93 4.07 1a9xB1 TRP 1675 H 0.34 0.04 0.09 -0.55 7.97 7.90 1a9xB1 TRP 1675 HA 0.03 0.40 0.36 -0.75 4.62 4.65 1a9xB1 TRP 1675 HB2 0.03 0.03 -0.02 -0.04 3.23 3.23 1a9xB1 TRP 1675 HB3 0.03 -0.06 0.01 -0.04 3.23 3.17 1a9xB1 TRP 1675 HD1 0.02 -0.05 -0.19 -0.04 7.22 6.97 1a9xB1 TRP 1675 HE1 0.02 -0.01 -0.04 -0.04 10.20 10.12 1a9xB1 TRP 1675 HE3 0.04 0.03 -0.35 -0.04 7.59 7.27 1a9xB1 TRP 1675 HZ2 0.06 0.04 -0.06 -0.04 7.44 7.43 1a9xB1 TRP 1675 HZ3 0.06 -0.01 -0.11 -0.04 7.13 7.03 1a9xB1 TRP 1675 HH2 0.08 -0.02 -0.07 -0.04 7.19 7.14 1a9xB1 THR 1676 H -0.82 0.52 0.19 -0.55 8.28 7.62 1a9xB1 THR 1676 HA -0.52 0.20 0.82 -0.75 4.39 4.14 1a9xB1 THR 1676 HB -0.28 -0.07 0.14 -0.04 4.32 4.06 1a9xB1 THR 1676 HG23 -0.12 0.09 -0.20 -0.04 1.22 0.96 1a9xB1 LEU 1677 H -0.65 0.21 0.12 -0.55 8.37 7.50 1a9xB1 LEU 1677 HA -0.85 0.08 0.41 -0.75 4.35 3.23 1a9xB1 LEU 1677 HB2 -0.03 0.01 0.11 -0.04 1.64 1.70 1a9xB1 LEU 1677 HB3 -0.14 -0.03 0.11 -0.04 1.64 1.54 1a9xB1 LEU 1677 HG 0.04 0.07 -0.24 -0.04 1.64 1.47 1a9xB1 LEU 1677 HD13 0.47 -0.00 0.02 -0.04 0.93 1.38 1a9xB1 LEU 1677 HD23 0.04 0.00 -0.03 -0.04 0.89 0.86 1a9xB1 THR 1678 H -0.30 -0.00 -0.18 -0.55 8.28 7.25 1a9xB1 THR 1678 HA -0.10 0.14 0.49 -0.75 4.39 4.17 1a9xB1 THR 1678 HB -0.13 -0.02 0.05 -0.04 4.32 4.18 1a9xB1 THR 1678 HG23 -0.06 0.02 -0.08 -0.04 1.22 1.06 1a9xB1 GLY 1679 H -0.29 -0.02 -0.15 -0.55 8.43 7.43 1a9xB1 GLY 1679 HA2 -0.09 0.22 0.82 -0.51 4.01 4.45 1a9xB1 GLY 1679 HA3 -0.12 0.00 0.22 -0.51 4.01 3.60 1a9xB1 GLY 1680 H -0.48 0.38 -0.19 -0.55 8.43 7.60 1a9xB1 GLY 1680 HA2 -0.44 0.01 0.29 -0.51 4.01 3.36 1a9xB1 GLY 1680 HA3 0.04 0.03 0.39 -0.51 4.01 3.97 1a9xB1 LEU 1681 H 0.21 0.05 0.15 -0.55 8.37 8.24 1a9xB1 LEU 1681 HA 0.18 0.11 0.48 -0.75 4.35 4.37 1a9xB1 LEU 1681 HB2 0.15 -0.08 0.13 -0.04 1.64 1.79 1a9xB1 LEU 1681 HB3 0.11 0.13 -0.02 -0.04 1.64 1.82 1a9xB1 LEU 1681 HG 0.38 -0.16 -0.03 -0.04 1.64 1.79 1a9xB1 LEU 1681 HD13 0.13 0.01 0.01 -0.04 0.93 1.04 1a9xB1 LEU 1681 HD23 0.22 0.03 -0.06 -0.04 0.89 1.04 1a9xB1 PRO 1682 HA -0.01 0.09 0.51 -0.51 4.44 4.51 1a9xB1 PRO 1682 HB2 -0.01 0.08 -0.04 -0.04 2.28 2.26 1a9xB1 PRO 1682 HB3 -0.01 0.02 0.01 -0.04 2.02 1.99 1a9xB1 PRO 1682 HG2 0.02 -0.07 -0.15 -0.04 2.03 1.79 1a9xB1 PRO 1682 HG3 0.04 0.02 -0.27 -0.04 2.03 1.77 1a9xB1 PRO 1682 HD2 0.09 0.05 -0.01 -0.04 3.68 3.77 1a9xB1 PRO 1682 HD3 0.09 0.27 -0.15 -0.04 3.65 3.81 1a9xB1 GLN 1683 H -0.02 0.06 0.10 -0.55 8.47 8.06 1a9xB1 GLN 1683 HA -0.05 0.05 0.43 -0.75 4.36 4.04 1a9xB1 GLN 1683 HB2 -0.04 0.05 -0.02 -0.04 2.15 2.10 1a9xB1 GLN 1683 HB3 -0.04 -0.02 0.09 -0.04 2.02 2.01 1a9xB1 GLN 1683 HG2 -0.02 -0.04 0.11 -0.04 2.40 2.40 1a9xB1 GLN 1683 HG3 -0.02 -0.00 0.05 -0.04 2.39 2.37 1a9xB1 GLN 1683 HE21 -0.02 -0.02 0.01 -0.04 6.97 6.90 1a9xB1 GLN 1683 HE22 -0.02 0.01 0.01 -0.04 7.69 7.65 1a9xB1 ALA 1684 H -0.10 0.04 0.12 -0.55 8.40 7.92 1a9xB1 ALA 1684 HA -0.14 0.05 0.38 -0.75 4.34 3.88 1a9xB1 ALA 1684 HB3 -0.18 -0.02 0.03 -0.04 1.41 1.20 1a9xB1 LYS 1685 H -0.07 0.74 0.30 -0.55 8.42 8.84 1a9xB1 LYS 1685 HA -0.03 0.05 0.58 -0.75 4.32 4.16 1a9xB1 LYS 1685 HB2 -0.02 0.14 0.13 -0.04 1.87 2.09 1a9xB1 LYS 1685 HB3 -0.02 0.03 -0.05 -0.04 1.79 1.71 1a9xB1 LYS 1685 HG2 -0.02 -0.06 0.03 -0.04 1.46 1.38 1a9xB1 LYS 1685 HG3 -0.02 -0.02 0.06 -0.04 1.46 1.44 1a9xB1 LYS 1685 HD2 0.02 0.05 -0.07 -0.04 1.69 1.65 1a9xB1 LYS 1685 HD3 0.00 0.06 -0.09 -0.04 1.68 1.61 1a9xB1 LYS 1685 HE2 0.03 -0.11 -0.12 -0.04 2.99 2.74 1a9xB1 LYS 1685 HE3 0.02 0.09 -0.07 -0.04 2.99 2.99 1a9xB1 LYS 1686 H -0.03 0.12 0.15 -0.55 8.42 8.11 1a9xB1 LYS 1686 HA -0.03 0.12 0.60 -0.75 4.32 4.26 1a9xB1 LYS 1686 HB2 -0.02 0.03 0.15 -0.04 1.87 1.98 1a9xB1 LYS 1686 HB3 -0.02 -0.09 0.02 -0.04 1.79 1.66 1a9xB1 LYS 1686 HG2 -0.02 -0.01 0.03 -0.04 1.46 1.42 1a9xB1 LYS 1686 HG3 -0.03 0.06 -0.01 -0.04 1.46 1.45 1a9xB1 LYS 1686 HD2 -0.02 -0.00 0.03 -0.04 1.69 1.65 1a9xB1 LYS 1686 HD3 -0.02 -0.00 0.01 -0.04 1.68 1.62 1a9xB1 LYS 1686 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1a9xB1 LYS 1686 HE3 -0.03 0.01 -0.04 -0.04 2.99 2.89 1a9xB1 GLU 1687 H -0.02 0.16 0.13 -0.55 8.60 8.32 1a9xB1 GLU 1687 HA -0.01 0.12 0.35 -0.75 4.29 4.00 1a9xB1 GLU 1687 HB2 -0.03 -0.06 0.12 -0.04 2.09 2.08 1a9xB1 GLU 1687 HB3 -0.03 0.11 0.01 -0.04 1.99 2.03 1a9xB1 GLU 1687 HG2 -0.02 0.07 0.03 -0.04 2.34 2.37 1a9xB1 GLU 1687 HG3 -0.01 -0.02 0.03 -0.04 2.34 2.30 1a9xB1 ASP 1688 H -0.02 -0.02 -0.32 -0.55 8.40 7.49 1a9xB1 ASP 1688 HA -0.03 0.21 0.38 -0.75 4.63 4.43 1a9xB1 ASP 1688 HB2 -0.03 0.05 0.08 -0.04 2.71 2.77 1a9xB1 ASP 1688 HB3 -0.02 -0.05 0.05 -0.04 2.70 2.63 1a9xB1 GLU 1689 H -0.03 0.53 -0.38 -0.55 8.60 8.18 1a9xB1 GLU 1689 HA -0.04 0.07 0.56 -0.75 4.29 4.13 1a9xB1 GLU 1689 HB2 -0.02 0.03 0.03 -0.04 2.09 2.08 1a9xB1 GLU 1689 HB3 -0.03 -0.03 0.13 -0.04 1.99 2.01 1a9xB1 GLU 1689 HG2 -0.02 -0.01 -0.02 -0.04 2.34 2.24 1a9xB1 GLU 1689 HG3 -0.02 0.04 0.08 -0.04 2.34 2.40 1a9xB1 LEU 1690 H -0.04 0.42 -0.32 -0.55 8.37 7.89 1a9xB1 LEU 1690 HA -0.07 0.14 0.86 -0.75 4.35 4.52 1a9xB1 LEU 1690 HB2 0.01 -0.04 0.00 -0.04 1.64 1.58 1a9xB1 LEU 1690 HB3 0.02 0.08 -0.48 -0.04 1.64 1.23 1a9xB1 LEU 1690 HG -0.00 -0.16 -0.46 -0.04 1.64 0.98 1a9xB1 LEU 1690 HD13 0.04 -0.02 -0.04 -0.04 0.93 0.87 1a9xB1 LEU 1690 HD23 0.04 0.11 -0.17 -0.04 0.89 0.83 1a9xB1 PRO 1691 HA -0.20 0.05 0.45 -0.51 4.44 4.22 1a9xB1 PRO 1691 HB2 -1.23 -0.00 -0.07 -0.04 2.28 0.94 1a9xB1 PRO 1691 HB3 -0.42 -0.04 0.09 -0.04 2.02 1.61 1a9xB1 PRO 1691 HG2 -1.21 0.05 0.22 -0.04 2.03 1.05 1a9xB1 PRO 1691 HG3 -0.46 -0.03 0.12 -0.04 2.03 1.62 1a9xB1 PRO 1691 HD2 -0.19 0.15 0.36 -0.04 3.68 3.96 1a9xB1 PRO 1691 HD3 -0.18 0.21 0.17 -0.04 3.65 3.81 1a9xB1 PHE 1692 H -0.42 0.53 0.12 -0.55 8.34 8.01 1a9xB1 PHE 1692 HA 0.06 0.21 0.92 -0.75 4.62 5.06 1a9xB1 PHE 1692 HB2 0.02 -0.09 -0.12 -0.04 3.15 2.92 1a9xB1 PHE 1692 HB3 0.01 -0.04 0.05 -0.04 3.06 3.03 1a9xB1 PHE 1692 HD2 0.02 0.02 -0.26 -0.04 7.28 7.01 1a9xB1 PHE 1692 HE2 0.01 0.10 0.02 -0.04 7.38 7.47 1a9xB1 PHE 1692 HZ 0.00 -0.04 -0.01 -0.04 7.32 7.23 1a9xB1 HIS 1693 H 0.26 0.16 0.12 -0.55 8.41 8.40 1a9xB1 HIS 1693 HA 0.09 0.29 1.09 -0.75 4.63 5.35 1a9xB1 HIS 1693 HB2 0.06 0.10 -0.07 -0.04 3.26 3.31 1a9xB1 HIS 1693 HB3 0.08 -0.03 0.23 -0.04 3.20 3.42 1a9xB1 HIS 1693 HD2 0.06 0.24 -0.09 -0.04 6.97 7.13 1a9xB1 HIS 1693 HE1 0.02 0.03 -0.14 -0.04 7.75 7.61 1a9xB1 VAL 1694 H 0.15 0.53 0.27 -0.55 8.24 8.65 1a9xB1 VAL 1694 HA -0.13 0.22 1.12 -0.75 4.13 4.59 1a9xB1 VAL 1694 HB 0.13 -0.04 -0.07 -0.04 2.12 2.10 1a9xB1 VAL 1694 HG13 0.23 0.01 -0.41 -0.04 0.97 0.75 1a9xB1 VAL 1694 HG23 0.09 -0.01 -0.26 -0.04 0.95 0.73 1a9xB1 VAL 1695 H -0.12 0.62 0.35 -0.55 8.24 8.54 1a9xB1 VAL 1695 HA -0.10 0.14 0.94 -0.75 4.13 4.36 1a9xB1 VAL 1695 HB -0.12 -0.01 0.27 -0.04 2.12 2.21 1a9xB1 VAL 1695 HG13 -0.13 -0.01 -0.17 -0.04 0.97 0.62 1a9xB1 VAL 1695 HG23 -0.18 0.03 0.01 -0.04 0.95 0.76 1a9xB1 ALA 1696 H -0.06 0.63 0.26 -0.55 8.40 8.69 1a9xB1 ALA 1696 HA 0.09 0.23 1.27 -0.75 4.34 5.18 1a9xB1 ALA 1696 HB3 0.06 -0.02 -0.08 -0.04 1.41 1.34 1a9xB1 TYR 1697 H 0.03 0.72 0.41 -0.55 8.29 8.91 1a9xB1 TYR 1697 HA -0.32 0.16 0.61 -0.75 4.56 4.25 1a9xB1 TYR 1697 HB2 -0.31 0.08 0.30 -0.04 3.06 3.09 1a9xB1 TYR 1697 HB3 -1.54 -0.05 -0.02 -0.04 2.98 1.32 1a9xB1 TYR 1697 HD2 -0.18 0.04 -0.03 -0.04 7.15 6.93 1a9xB1 TYR 1697 HE2 0.13 0.10 -0.10 -0.04 6.85 6.94 1a9xB1 ASP 1698 H -0.34 0.79 0.30 -0.55 8.40 8.59 1a9xB1 ASP 1698 HA -0.15 -0.05 0.75 -0.75 4.63 4.43 1a9xB1 ASP 1698 HB2 -0.14 0.06 0.06 -0.04 2.71 2.65 1a9xB1 ASP 1698 HB3 -0.10 0.03 0.17 -0.04 2.70 2.76 1a9xB1 PHE 1699 H -0.06 0.25 0.15 -0.55 8.34 8.13 1a9xB1 PHE 1699 HA 0.05 0.18 0.87 -0.75 4.62 4.97 1a9xB1 PHE 1699 HB2 -0.07 0.19 -0.25 -0.04 3.15 2.98 1a9xB1 PHE 1699 HB3 -0.03 -0.04 0.04 -0.04 3.06 2.99 1a9xB1 PHE 1699 HD2 -0.02 0.05 -0.12 -0.04 7.28 7.15 1a9xB1 PHE 1699 HE2 -0.04 0.02 -0.01 -0.04 7.38 7.32 1a9xB1 PHE 1699 HZ -0.32 0.05 -0.04 -0.04 7.32 6.97 1a9xB1 GLY 1700 H 0.03 -0.18 -0.10 -0.55 8.43 7.63 1a9xB1 GLY 1700 HA2 -0.01 0.12 0.22 -0.51 4.01 3.83 1a9xB1 GLY 1700 HA3 -0.01 0.13 0.77 -0.51 4.01 4.39 1a9xB1 ALA 1701 H -0.01 -0.12 0.17 -0.55 8.40 7.90 1a9xB1 ALA 1701 HA 0.00 -0.02 0.49 -0.75 4.34 4.06 1a9xB1 ALA 1701 HB3 -0.03 0.02 0.09 -0.04 1.41 1.44 1a9xB1 LYS 1702 H -0.01 0.01 0.25 -0.55 8.42 8.11 1a9xB1 LYS 1702 HA -0.03 0.38 0.77 -0.75 4.32 4.69 1a9xB1 LYS 1702 HB2 -0.01 -0.18 0.14 -0.04 1.87 1.78 1a9xB1 LYS 1702 HB3 -0.00 0.05 0.22 -0.04 1.79 2.02 1a9xB1 LYS 1702 HG2 -0.01 0.10 0.09 -0.04 1.46 1.60 1a9xB1 LYS 1702 HG3 -0.01 -0.09 0.15 -0.04 1.46 1.47 1a9xB1 LYS 1702 HD2 0.00 0.00 0.05 -0.04 1.69 1.70 1a9xB1 LYS 1702 HD3 0.01 -0.06 0.03 -0.04 1.68 1.62 1a9xB1 LYS 1702 HE2 0.02 -0.18 0.02 -0.04 2.99 2.82 1a9xB1 LYS 1702 HE3 0.03 0.07 0.10 -0.04 2.99 3.15 1a9xB1 ARG 1703 H -0.02 0.78 0.40 -0.55 8.46 9.06 1a9xB1 ARG 1703 HA -0.35 0.05 0.44 -0.75 4.34 3.72 1a9xB1 ARG 1703 HB2 0.05 0.05 0.12 -0.04 1.90 2.08 1a9xB1 ARG 1703 HB3 0.13 -0.02 0.00 -0.04 1.80 1.87 1a9xB1 ARG 1703 HG2 0.01 -0.06 0.01 -0.04 1.67 1.59 1a9xB1 ARG 1703 HG3 0.04 0.25 -0.05 -0.04 1.67 1.87 1a9xB1 ARG 1703 HD2 0.14 0.24 -0.12 -0.04 3.22 3.44 1a9xB1 ARG 1703 HD3 0.35 -0.04 -0.05 -0.04 3.22 3.43 1a9xB1 ASN 1704 H -0.02 0.16 -0.16 -0.55 8.53 7.97 1a9xB1 ASN 1704 HA 0.00 0.10 0.36 -0.75 4.76 4.47 1a9xB1 ASN 1704 HB2 0.00 0.05 0.02 -0.04 2.88 2.92 1a9xB1 ASN 1704 HB3 -0.00 0.03 -0.22 -0.04 2.79 2.55 1a9xB1 ASN 1704 HD21 -0.04 -0.07 0.00 -0.04 7.03 6.88 1a9xB1 ASN 1704 HD22 -0.02 0.41 -0.03 -0.04 7.74 8.06 1a9xB1 ILE 1705 H -0.07 0.25 -0.37 -0.55 8.25 7.51 1a9xB1 ILE 1705 HA 0.01 0.04 0.38 -0.75 4.18 3.86 1a9xB1 ILE 1705 HB -0.06 0.08 0.11 -0.04 1.89 1.97 1a9xB1 ILE 1705 HG12 0.13 -0.04 -0.02 -0.04 1.49 1.52 1a9xB1 ILE 1705 HG13 0.03 -0.02 0.08 -0.04 1.21 1.26 1a9xB1 ILE 1705 HG23 -0.17 0.01 -0.14 -0.04 0.93 0.59 1a9xB1 ILE 1705 HD13 0.15 -0.00 0.07 -0.04 0.88 1.05 1a9xB1 LEU 1706 H -0.29 0.29 -0.14 -0.55 8.37 7.68 1a9xB1 LEU 1706 HA -0.33 0.00 0.27 -0.75 4.35 3.53 1a9xB1 LEU 1706 HB2 -0.98 0.25 0.15 -0.04 1.64 1.02 1a9xB1 LEU 1706 HB3 -1.78 -0.03 -0.04 -0.04 1.64 -0.25 1a9xB1 LEU 1706 HG -0.52 0.20 0.03 -0.04 1.64 1.31 1a9xB1 LEU 1706 HD13 -1.02 -0.01 -0.06 -0.04 0.93 -0.20 1a9xB1 LEU 1706 HD23 -0.28 -0.06 -0.08 -0.04 0.89 0.43 1a9xB1 ARG 1707 H -0.09 0.50 -0.18 -0.55 8.46 8.14 1a9xB1 ARG 1707 HA 0.33 0.37 0.53 -0.75 4.34 4.82 1a9xB1 ARG 1707 HB2 0.07 0.01 0.06 -0.04 1.90 1.99 1a9xB1 ARG 1707 HB3 0.12 -0.14 -0.33 -0.04 1.80 1.41 1a9xB1 ARG 1707 HG2 0.39 0.29 -0.21 -0.04 1.67 2.10 1a9xB1 ARG 1707 HG3 0.55 -0.04 -0.03 -0.04 1.67 2.11 1a9xB1 ARG 1707 HD2 0.19 -0.09 -0.22 -0.04 3.22 3.07 1a9xB1 ARG 1707 HD3 0.21 -0.11 -0.07 -0.04 3.22 3.21 1a9xB1 MET 1708 H -0.15 0.53 -0.23 -0.55 8.47 8.08 1a9xB1 MET 1708 HA -0.18 -0.01 0.46 -0.75 4.52 4.04 1a9xB1 MET 1708 HB2 -0.60 0.11 0.12 -0.04 2.15 1.74 1a9xB1 MET 1708 HB3 -0.92 -0.05 -0.00 -0.04 2.03 1.02 1a9xB1 MET 1708 HG2 -0.20 -0.06 0.01 -0.04 2.63 2.34 1a9xB1 MET 1708 HG3 -0.17 0.11 0.05 -0.04 2.56 2.51 1a9xB1 MET 1708 HE3 -0.27 -0.01 -0.01 -0.04 2.10 1.78 1a9xB1 LEU 1709 H -0.16 0.46 -0.27 -0.55 8.37 7.85 1a9xB1 LEU 1709 HA 0.05 0.04 0.40 -0.75 4.35 4.08 1a9xB1 LEU 1709 HB2 -0.06 0.15 0.06 -0.04 1.64 1.75 1a9xB1 LEU 1709 HB3 0.06 -0.05 -0.15 -0.04 1.64 1.47 1a9xB1 LEU 1709 HG -0.09 0.14 -0.08 -0.04 1.64 1.57 1a9xB1 LEU 1709 HD13 -0.55 -0.04 -0.21 -0.04 0.93 0.09 1a9xB1 LEU 1709 HD23 0.29 -0.00 -0.12 -0.04 0.89 1.02 1a9xB1 VAL 1710 H 0.07 0.55 -0.17 -0.55 8.24 8.14 1a9xB1 VAL 1710 HA 0.13 0.29 0.35 -0.75 4.13 4.14 1a9xB1 VAL 1710 HB 0.18 0.15 -0.05 -0.04 2.12 2.37 1a9xB1 VAL 1710 HG13 0.09 -0.03 -0.48 -0.04 0.97 0.51 1a9xB1 VAL 1710 HG23 0.34 0.03 -0.18 -0.04 0.95 1.09 1a9xB1 ASP 1711 H 0.02 0.48 -0.22 -0.55 8.40 8.14 1a9xB1 ASP 1711 HA 0.03 -0.01 0.38 -0.75 4.63 4.28 1a9xB1 ASP 1711 HB2 -0.05 0.13 0.07 -0.04 2.71 2.82 1a9xB1 ASP 1711 HB3 -0.01 -0.04 0.02 -0.04 2.70 2.63 1a9xB1 ARG 1712 H 0.04 0.35 -0.69 -0.55 8.46 7.60 1a9xB1 ARG 1712 HA 0.08 0.17 0.94 -0.75 4.34 4.76 1a9xB1 ARG 1712 HB2 0.10 0.07 0.11 -0.04 1.90 2.13 1a9xB1 ARG 1712 HB3 0.12 -0.07 0.15 -0.04 1.80 1.97 1a9xB1 ARG 1712 HG2 0.06 -0.05 -0.04 -0.04 1.67 1.61 1a9xB1 ARG 1712 HG3 0.01 -0.03 -0.24 -0.04 1.67 1.37 1a9xB1 ARG 1712 HD2 -0.01 0.13 -0.09 -0.04 3.22 3.21 1a9xB1 ARG 1712 HD3 0.16 -0.04 -0.22 -0.04 3.22 3.08 1a9xB1 GLY 1713 H 0.09 0.57 -0.28 -0.55 8.43 8.26 1a9xB1 GLY 1713 HA2 0.02 0.04 0.34 -0.51 4.01 3.90 1a9xB1 GLY 1713 HA3 0.15 0.10 0.84 -0.51 4.01 4.59 1a9xB1 CYS 1714 H 0.17 0.38 -0.05 -0.55 8.50 8.45 1a9xB1 CYS 1714 HA 0.26 0.17 0.72 -0.75 4.58 4.97 1a9xB1 CYS 1714 HB2 0.15 -0.08 -0.43 -0.04 2.97 2.57 1a9xB1 CYS 1714 HB3 0.18 -0.05 -0.22 -0.04 2.97 2.83 1a9xB1 ARG 1715 H 0.19 0.35 0.14 -0.55 8.46 8.59 1a9xB1 ARG 1715 HA 0.13 0.09 0.79 -0.75 4.34 4.61 1a9xB1 ARG 1715 HB2 0.06 -0.07 0.13 -0.04 1.90 1.97 1a9xB1 ARG 1715 HB3 0.07 0.26 0.10 -0.04 1.80 2.19 1a9xB1 ARG 1715 HG2 0.13 -0.09 -0.10 -0.04 1.67 1.57 1a9xB1 ARG 1715 HG3 0.05 -0.07 -0.07 -0.04 1.67 1.55 1a9xB1 ARG 1715 HD2 -0.04 -0.16 0.01 -0.04 3.22 2.98 1a9xB1 ARG 1715 HD3 -0.01 0.23 0.06 -0.04 3.22 3.46 1a9xB1 LEU 1716 H 0.20 0.52 0.31 -0.55 8.37 8.85 1a9xB1 LEU 1716 HA 0.23 0.55 1.64 -0.75 4.35 6.01 1a9xB1 LEU 1716 HB2 0.14 -0.13 -0.10 -0.04 1.64 1.50 1a9xB1 LEU 1716 HB3 0.06 -0.03 -0.02 -0.04 1.64 1.61 1a9xB1 LEU 1716 HG 0.22 0.10 -0.21 -0.04 1.64 1.71 1a9xB1 LEU 1716 HD13 -0.04 -0.01 -0.11 -0.04 0.93 0.73 1a9xB1 LEU 1716 HD23 0.11 0.02 -0.44 -0.04 0.89 0.54 1a9xB1 THR 1717 H 0.09 0.51 0.38 -0.55 8.28 8.71 1a9xB1 THR 1717 HA 0.02 0.31 1.06 -0.75 4.39 5.02 1a9xB1 THR 1717 HB 0.25 0.03 0.12 -0.04 4.32 4.68 1a9xB1 THR 1717 HG23 0.00 -0.01 -0.14 -0.04 1.22 1.03 1a9xB1 ILE 1718 H -0.30 0.81 0.37 -0.55 8.25 8.58 1a9xB1 ILE 1718 HA -0.24 0.15 0.78 -0.75 4.18 4.12 1a9xB1 ILE 1718 HB -1.23 -0.09 0.15 -0.04 1.89 0.68 1a9xB1 ILE 1718 HG12 -1.17 0.01 -0.10 -0.04 1.49 0.19 1a9xB1 ILE 1718 HG13 -0.43 -0.03 -0.05 -0.04 1.21 0.66 1a9xB1 ILE 1718 HG23 -0.23 -0.01 -0.09 -0.04 0.93 0.57 1a9xB1 ILE 1718 HD13 -0.16 -0.03 -0.17 -0.04 0.88 0.48 1a9xB1 VAL 1719 H -0.29 0.89 0.47 -0.55 8.24 8.77 1a9xB1 VAL 1719 HA -0.16 0.17 1.03 -0.75 4.13 4.41 1a9xB1 VAL 1719 HB -0.24 -0.01 0.02 -0.04 2.12 1.84 1a9xB1 VAL 1719 HG13 -0.19 0.05 -0.29 -0.04 0.97 0.50 1a9xB1 VAL 1719 HG23 -0.81 0.05 -0.23 -0.04 0.95 -0.08 1a9xB1 PRO 1720 HA -0.06 0.03 0.47 -0.51 4.44 4.37 1a9xB1 PRO 1720 HB2 -0.03 -0.14 -0.05 -0.04 2.28 2.01 1a9xB1 PRO 1720 HB3 -0.01 0.35 0.10 -0.04 2.02 2.42 1a9xB1 PRO 1720 HG2 -0.02 0.03 -0.05 -0.04 2.03 1.95 1a9xB1 PRO 1720 HG3 0.01 0.12 -0.56 -0.04 2.03 1.56 1a9xB1 PRO 1720 HD2 -0.08 0.06 0.12 -0.04 3.68 3.75 1a9xB1 PRO 1720 HD3 -0.04 0.16 -0.22 -0.04 3.65 3.51 1a9xB1 ALA 1721 H -0.01 0.25 0.25 -0.55 8.40 8.35 1a9xB1 ALA 1721 HA -0.04 0.01 0.26 -0.75 4.34 3.81 1a9xB1 ALA 1721 HB3 0.33 0.03 0.02 -0.04 1.41 1.75 1a9xB1 GLN 1722 H 0.01 0.08 -0.31 -0.55 8.47 7.70 1a9xB1 GLN 1722 HA 0.23 0.15 0.54 -0.75 4.36 4.52 1a9xB1 GLN 1722 HB2 -0.10 0.04 0.01 -0.04 2.15 2.05 1a9xB1 GLN 1722 HB3 -0.16 -0.02 0.10 -0.04 2.02 1.90 1a9xB1 GLN 1722 HG2 -0.54 0.01 -0.02 -0.04 2.40 1.81 1a9xB1 GLN 1722 HG3 -1.07 -0.06 -0.12 -0.04 2.39 1.09 1a9xB1 GLN 1722 HE21 -0.09 0.16 0.03 -0.04 6.97 7.03 1a9xB1 GLN 1722 HE22 -0.25 -0.04 -0.01 -0.04 7.69 7.34 1a9xB1 THR 1723 H 0.08 0.68 -0.42 -0.55 8.28 8.07 1a9xB1 THR 1723 HA 0.05 -0.04 0.33 -0.75 4.39 3.98 1a9xB1 THR 1723 HB -0.28 0.02 -0.07 -0.04 4.32 3.95 1a9xB1 THR 1723 HG23 0.00 0.02 -0.01 -0.04 1.22 1.19 1a9xB1 SER 1724 H 0.08 0.05 0.16 -0.55 8.46 8.20 1a9xB1 SER 1724 HA 0.10 0.21 0.66 -0.75 4.49 4.71 1a9xB1 SER 1724 HB2 0.04 0.03 0.13 -0.04 3.95 4.10 1a9xB1 SER 1724 HB3 0.05 0.10 0.14 -0.04 3.93 4.18 1a9xB1 ALA 1725 H -0.03 0.19 0.18 -0.55 8.40 8.19 1a9xB1 ALA 1725 HA 0.04 0.15 0.41 -0.75 4.34 4.18 1a9xB1 ALA 1725 HB3 -0.38 0.03 0.16 -0.04 1.41 1.18 1a9xB1 GLU 1726 H 0.02 0.09 -0.07 -0.55 8.60 8.09 1a9xB1 GLU 1726 HA 0.07 0.12 0.27 -0.75 4.29 3.99 1a9xB1 GLU 1726 HB2 0.03 -0.08 0.05 -0.04 2.09 2.05 1a9xB1 GLU 1726 HB3 0.04 0.08 -0.08 -0.04 1.99 1.98 1a9xB1 GLU 1726 HG2 0.02 0.04 0.01 -0.04 2.34 2.36 1a9xB1 GLU 1726 HG3 0.03 0.07 0.02 -0.04 2.34 2.41 1a9xB1 ASP 1727 H 0.07 0.02 -0.35 -0.55 8.40 7.60 1a9xB1 ASP 1727 HA 0.05 0.09 0.36 -0.75 4.63 4.38 1a9xB1 ASP 1727 HB2 0.05 0.04 -0.03 -0.04 2.71 2.73 1a9xB1 ASP 1727 HB3 0.04 0.05 0.03 -0.04 2.70 2.77 1a9xB1 VAL 1728 H 0.16 0.39 -0.35 -0.55 8.24 7.89 1a9xB1 VAL 1728 HA 0.08 0.02 0.42 -0.75 4.13 3.90 1a9xB1 VAL 1728 HB 0.54 0.06 0.22 -0.04 2.12 2.90 1a9xB1 VAL 1728 HG13 0.04 -0.01 -0.13 -0.04 0.97 0.84 1a9xB1 VAL 1728 HG23 0.18 -0.02 -0.11 -0.04 0.95 0.96 1a9xB1 LEU 1729 H 0.25 0.81 0.10 -0.55 8.37 8.98 1a9xB1 LEU 1729 HA 0.12 0.04 0.33 -0.75 4.35 4.08 1a9xB1 LEU 1729 HB2 0.12 0.02 -0.01 -0.04 1.64 1.73 1a9xB1 LEU 1729 HB3 0.12 -0.00 0.04 -0.04 1.64 1.76 1a9xB1 LEU 1729 HG 0.36 0.11 -0.00 -0.04 1.64 2.06 1a9xB1 LEU 1729 HD13 0.11 -0.02 -0.12 -0.04 0.93 0.86 1a9xB1 LEU 1729 HD23 0.28 0.00 -0.00 -0.04 0.89 1.13 1a9xB1 LYS 1730 H 0.09 0.31 -0.72 -0.55 8.42 7.55 1a9xB1 LYS 1730 HA 0.06 -0.01 0.43 -0.75 4.32 4.05 1a9xB1 LYS 1730 HB2 0.06 0.23 0.20 -0.04 1.87 2.32 1a9xB1 LYS 1730 HB3 0.05 0.04 -0.04 -0.04 1.79 1.80 1a9xB1 LYS 1730 HG2 0.04 -0.03 0.07 -0.04 1.46 1.50 1a9xB1 LYS 1730 HG3 0.05 -0.04 0.04 -0.04 1.46 1.46 1a9xB1 LYS 1730 HD2 0.04 -0.02 -0.01 -0.04 1.69 1.65 1a9xB1 LYS 1730 HD3 0.03 -0.05 -0.01 -0.04 1.68 1.61 1a9xB1 LYS 1730 HE2 0.04 0.01 -0.05 -0.04 2.99 2.94 1a9xB1 LYS 1730 HE3 0.04 -0.05 -0.25 -0.04 2.99 2.69 1a9xB1 MET 1731 H 0.08 0.75 -0.30 -0.55 8.47 8.44 1a9xB1 MET 1731 HA 0.08 0.11 0.83 -0.75 4.52 4.79 1a9xB1 MET 1731 HB2 0.07 0.13 0.12 -0.04 2.15 2.42 1a9xB1 MET 1731 HB3 0.19 -0.08 0.03 -0.04 2.03 2.14 1a9xB1 MET 1731 HG2 0.08 -0.07 -0.02 -0.04 2.63 2.57 1a9xB1 MET 1731 HG3 0.06 0.09 -0.10 -0.04 2.56 2.57 1a9xB1 MET 1731 HE3 0.02 0.06 0.09 -0.04 2.10 2.23 1a9xB1 ASN 1732 H 0.08 0.30 -0.20 -0.55 8.53 8.16 1a9xB1 ASN 1732 HA 0.10 0.06 0.33 -0.75 4.76 4.48 1a9xB1 ASN 1732 HB2 0.10 0.14 -0.01 -0.04 2.88 3.06 1a9xB1 ASN 1732 HB3 0.10 -0.03 0.17 -0.04 2.79 2.99 1a9xB1 ASN 1732 HD21 0.05 -0.07 -0.06 -0.04 7.03 6.92 1a9xB1 ASN 1732 HD22 0.06 -0.01 -0.13 -0.04 7.74 7.62 1a9xB1 PRO 1733 HA -0.05 0.16 0.54 -0.51 4.44 4.58 1a9xB1 PRO 1733 HB2 -0.17 -0.01 0.05 -0.04 2.28 2.11 1a9xB1 PRO 1733 HB3 -0.28 -0.04 0.07 -0.04 2.02 1.73 1a9xB1 PRO 1733 HG2 -0.11 0.02 -0.08 -0.04 2.03 1.82 1a9xB1 PRO 1733 HG3 -0.11 -0.02 -0.06 -0.04 2.03 1.80 1a9xB1 PRO 1733 HD2 0.04 0.08 0.16 -0.04 3.68 3.92 1a9xB1 PRO 1733 HD3 0.02 0.08 0.03 -0.04 3.65 3.74 1a9xB1 ASP 1734 H -0.01 0.47 0.39 -0.55 8.40 8.70 1a9xB1 ASP 1734 HA 0.16 0.17 0.60 -0.75 4.63 4.81 1a9xB1 ASP 1734 HB2 0.09 -0.19 0.12 -0.04 2.71 2.69 1a9xB1 ASP 1734 HB3 0.08 0.04 0.13 -0.04 2.70 2.90 1a9xB1 GLY 1735 H -0.13 0.17 0.06 -0.55 8.43 7.99 1a9xB1 GLY 1735 HA2 -0.21 0.26 0.53 -0.51 4.01 4.07 1a9xB1 GLY 1735 HA3 -0.20 -0.04 0.26 -0.51 4.01 3.53 1a9xB1 ILE 1736 H 0.13 0.82 0.31 -0.55 8.25 8.96 1a9xB1 ILE 1736 HA 0.00 0.21 1.26 -0.75 4.18 4.90 1a9xB1 ILE 1736 HB -0.24 0.05 0.08 -0.04 1.89 1.73 1a9xB1 ILE 1736 HG12 -0.23 0.07 -0.15 -0.04 1.49 1.14 1a9xB1 ILE 1736 HG13 -0.26 0.01 -0.45 -0.04 1.21 0.47 1a9xB1 ILE 1736 HG23 -0.32 -0.01 -0.09 -0.04 0.93 0.47 1a9xB1 ILE 1736 HD13 -0.91 -0.01 -0.10 -0.04 0.88 -0.18 1a9xB1 PHE 1737 H 0.13 0.67 0.30 -0.55 8.34 8.89 1a9xB1 PHE 1737 HA -0.24 0.25 1.11 -0.75 4.62 4.99 1a9xB1 PHE 1737 HB2 -0.09 0.03 -0.19 -0.04 3.15 2.86 1a9xB1 PHE 1737 HB3 -0.06 -0.06 -0.04 -0.04 3.06 2.86 1a9xB1 PHE 1737 HD2 -0.44 0.00 -0.09 -0.04 7.28 6.72 1a9xB1 PHE 1737 HE2 -0.67 -0.07 -0.16 -0.04 7.38 6.43 1a9xB1 PHE 1737 HZ -0.29 -0.09 -0.09 -0.04 7.32 6.81 1a9xB1 LEU 1738 H -0.98 0.75 0.31 -0.55 8.37 7.90 1a9xB1 LEU 1738 HA -0.16 0.13 1.00 -0.75 4.35 4.57 1a9xB1 LEU 1738 HB2 -0.44 -0.19 0.31 -0.04 1.64 1.28 1a9xB1 LEU 1738 HB3 -0.13 0.02 0.10 -0.04 1.64 1.60 1a9xB1 LEU 1738 HG -0.27 0.03 -0.21 -0.04 1.64 1.14 1a9xB1 LEU 1738 HD13 -0.17 0.03 -0.09 -0.04 0.93 0.65 1a9xB1 LEU 1738 HD23 -0.10 0.01 -0.34 -0.04 0.89 0.42 1a9xB1 SER 1739 H -0.28 0.45 0.22 -0.55 8.46 8.30 1a9xB1 SER 1739 HA -0.42 0.01 0.42 -0.75 4.49 3.75 1a9xB1 SER 1739 HB2 0.13 -0.17 0.26 -0.04 3.95 4.12 1a9xB1 SER 1739 HB3 0.06 0.10 0.20 -0.04 3.93 4.25 1a9xB1 ASN 1740 H 0.01 -0.08 0.21 -0.55 8.53 8.13 1a9xB1 ASN 1740 HA -0.09 0.34 0.76 -0.75 4.76 5.02 1a9xB1 ASN 1740 HB2 -0.05 0.06 0.07 -0.04 2.88 2.91 1a9xB1 ASN 1740 HB3 -0.03 -0.05 0.13 -0.04 2.79 2.79 1a9xB1 ASN 1740 HD21 -0.04 0.12 0.01 -0.04 7.03 7.07 1a9xB1 ASN 1740 HD22 -0.06 -0.01 -0.16 -0.04 7.74 7.47 1a9xB1 GLY 1741 H -0.05 0.30 0.19 -0.55 8.43 8.32 1a9xB1 GLY 1741 HA2 -0.01 0.04 0.31 -0.51 4.01 3.84 1a9xB1 GLY 1741 HA3 0.04 0.29 0.25 -0.51 4.01 4.07 1a9xB1 PRO 1742 HA 0.00 0.17 0.56 -0.51 4.44 4.66 1a9xB1 PRO 1742 HB2 0.06 -0.04 -0.06 -0.04 2.28 2.20 1a9xB1 PRO 1742 HB3 0.04 0.14 0.10 -0.04 2.02 2.26 1a9xB1 PRO 1742 HG2 0.05 0.02 -0.21 -0.04 2.03 1.85 1a9xB1 PRO 1742 HG3 0.03 0.10 0.00 -0.04 2.03 2.12 1a9xB1 PRO 1742 HD2 0.03 0.36 0.23 -0.04 3.68 4.26 1a9xB1 PRO 1742 HD3 -0.03 -0.00 -0.00 -0.04 3.65 3.58 1a9xB1 GLY 1743 H 0.09 0.17 0.17 -0.55 8.43 8.31 1a9xB1 GLY 1743 HA2 0.14 0.00 0.38 -0.51 4.01 4.02 1a9xB1 GLY 1743 HA3 0.02 0.01 0.46 -0.51 4.01 3.99 1a9xB1 ASP 1744 H -0.10 0.46 0.33 -0.55 8.40 8.54 1a9xB1 ASP 1744 HA -1.46 0.04 0.56 -0.75 4.63 3.02 1a9xB1 ASP 1744 HB2 -0.22 0.27 0.31 -0.04 2.71 3.02 1a9xB1 ASP 1744 HB3 -0.23 0.02 0.04 -0.04 2.70 2.49 1a9xB1 PRO 1745 HA -0.31 0.16 0.53 -0.51 4.44 4.31 1a9xB1 PRO 1745 HB2 -0.29 0.03 -0.25 -0.04 2.28 1.73 1a9xB1 PRO 1745 HB3 -0.30 0.10 0.01 -0.04 2.02 1.79 1a9xB1 PRO 1745 HG2 -0.30 -0.02 -0.01 -0.04 2.03 1.66 1a9xB1 PRO 1745 HG3 -0.24 0.03 0.00 -0.04 2.03 1.78 1a9xB1 PRO 1745 HD2 -1.07 0.00 0.23 -0.04 3.68 2.80 1a9xB1 PRO 1745 HD3 -0.59 0.36 0.26 -0.04 3.65 3.63 1a9xB1 ALA 1746 H -0.33 0.07 -0.12 -0.55 8.40 7.46 1a9xB1 ALA 1746 HA -0.19 0.08 0.29 -0.75 4.34 3.76 1a9xB1 ALA 1746 HB3 -0.15 0.00 0.02 -0.04 1.41 1.24 1a9xB1 PRO 1747 HA -0.08 0.13 0.45 -0.51 4.44 4.42 1a9xB1 PRO 1747 HB2 -0.03 -0.03 -0.15 -0.04 2.28 2.02 1a9xB1 PRO 1747 HB3 -0.04 0.09 0.04 -0.04 2.02 2.07 1a9xB1 PRO 1747 HG2 -0.10 0.10 -0.51 -0.04 2.03 1.48 1a9xB1 PRO 1747 HG3 -0.08 0.06 -0.32 -0.04 2.03 1.65 1a9xB1 PRO 1747 HD2 -0.22 0.14 -0.74 -0.04 3.68 2.82 1a9xB1 PRO 1747 HD3 -0.17 0.01 -0.10 -0.04 3.65 3.35 1a9xB1 CYS 1748 H -0.23 0.46 -0.44 -0.55 8.50 7.74 1a9xB1 CYS 1748 HA -0.25 0.05 0.46 -0.75 4.58 4.09 1a9xB1 CYS 1748 HB2 -0.50 0.13 0.15 -0.04 2.97 2.70 1a9xB1 CYS 1748 HB3 -0.88 -0.10 0.13 -0.04 2.97 2.09 1a9xB1 ASP 1749 H -0.10 0.77 -0.22 -0.55 8.40 8.30 1a9xB1 ASP 1749 HA -0.15 0.05 0.26 -0.75 4.63 4.04 1a9xB1 ASP 1749 HB2 -0.03 -0.01 0.06 -0.04 2.71 2.69 1a9xB1 ASP 1749 HB3 -0.04 0.09 0.11 -0.04 2.70 2.81 1a9xB1 TYR 1750 H 0.16 0.10 -0.31 -0.55 8.29 7.69 1a9xB1 TYR 1750 HA -0.02 0.05 0.37 -0.75 4.56 4.20 1a9xB1 TYR 1750 HB2 0.05 0.13 -0.09 -0.04 3.06 3.10 1a9xB1 TYR 1750 HB3 0.01 0.00 0.05 -0.04 2.98 3.01 1a9xB1 TYR 1750 HD2 0.08 0.13 -0.14 -0.04 7.15 7.18 1a9xB1 TYR 1750 HE2 0.13 0.02 -0.14 -0.04 6.85 6.81 1a9xB1 ALA 1751 H -0.95 0.31 -0.09 -0.55 8.40 7.12 1a9xB1 ALA 1751 HA -0.07 0.13 0.45 -0.75 4.34 4.09 1a9xB1 ALA 1751 HB3 -0.39 0.02 0.04 -0.04 1.41 1.04 1a9xB1 ILE 1752 H -0.31 0.36 -0.21 -0.55 8.25 7.53 1a9xB1 ILE 1752 HA -0.20 0.04 0.31 -0.75 4.18 3.58 1a9xB1 ILE 1752 HB -0.17 0.08 0.05 -0.04 1.89 1.82 1a9xB1 ILE 1752 HG12 -0.25 -0.05 -0.09 -0.04 1.49 1.06 1a9xB1 ILE 1752 HG13 -0.31 0.13 -0.17 -0.04 1.21 0.82 1a9xB1 ILE 1752 HG23 -0.13 0.00 -0.18 -0.04 0.93 0.58 1a9xB1 ILE 1752 HD13 -0.19 0.01 -0.16 -0.04 0.88 0.50 1a9xB1 THR 1753 H -0.12 0.55 -0.18 -0.55 8.28 7.99 1a9xB1 THR 1753 HA -0.10 0.04 0.36 -0.75 4.39 3.93 1a9xB1 THR 1753 HB -0.05 0.10 0.16 -0.04 4.32 4.49 1a9xB1 THR 1753 HG23 -0.06 -0.03 -0.11 -0.04 1.22 0.98 1a9xB1 ALA 1754 H -0.13 0.59 -0.10 -0.55 8.40 8.22 1a9xB1 ALA 1754 HA -0.33 -0.13 0.45 -0.75 4.34 3.58 1a9xB1 ALA 1754 HB3 -0.17 0.05 0.12 -0.04 1.41 1.37 1a9xB1 ILE 1755 H -0.21 0.79 -0.18 -0.55 8.25 8.10 1a9xB1 ILE 1755 HA 0.04 -0.04 0.33 -0.75 4.18 3.76 1a9xB1 ILE 1755 HB -0.13 0.12 0.07 -0.04 1.89 1.91 1a9xB1 ILE 1755 HG12 -0.01 -0.07 -0.07 -0.04 1.49 1.29 1a9xB1 ILE 1755 HG13 -0.16 0.24 0.05 -0.04 1.21 1.30 1a9xB1 ILE 1755 HG23 -0.03 -0.02 -0.20 -0.04 0.93 0.63 1a9xB1 ILE 1755 HD13 -0.20 -0.05 -0.25 -0.04 0.88 0.34 1a9xB1 GLN 1756 H -0.14 0.59 -0.09 -0.55 8.47 8.28 1a9xB1 GLN 1756 HA -0.06 0.07 0.35 -0.75 4.36 3.97 1a9xB1 GLN 1756 HB2 -0.10 0.08 0.15 -0.04 2.15 2.24 1a9xB1 GLN 1756 HB3 -0.06 -0.05 0.03 -0.04 2.02 1.90 1a9xB1 GLN 1756 HG2 -0.07 0.19 0.13 -0.04 2.40 2.61 1a9xB1 GLN 1756 HG3 -0.10 0.20 0.12 -0.04 2.39 2.58 1a9xB1 GLN 1756 HE21 -0.06 -0.07 -0.05 -0.04 6.97 6.74 1a9xB1 GLN 1756 HE22 -0.07 0.06 -0.03 -0.04 7.69 7.60 1a9xB1 LYS 1757 H -0.22 0.41 -0.48 -0.55 8.42 7.56 1a9xB1 LYS 1757 HA -0.10 -0.02 0.37 -0.75 4.32 3.82 1a9xB1 LYS 1757 HB2 -0.31 0.15 0.29 -0.04 1.87 1.96 1a9xB1 LYS 1757 HB3 -0.45 -0.07 0.07 -0.04 1.79 1.31 1a9xB1 LYS 1757 HG2 -0.12 -0.14 0.03 -0.04 1.46 1.19 1a9xB1 LYS 1757 HG3 -0.09 0.02 0.08 -0.04 1.46 1.43 1a9xB1 LYS 1757 HD2 -0.07 -0.01 0.00 -0.04 1.69 1.58 1a9xB1 LYS 1757 HD3 -0.13 0.22 0.02 -0.04 1.68 1.75 1a9xB1 LYS 1757 HE2 -0.09 -0.07 -0.01 -0.04 2.99 2.79 1a9xB1 LYS 1757 HE3 -0.07 -0.08 0.03 -0.04 2.99 2.82 1a9xB1 PHE 1758 H -0.33 0.44 -0.03 -0.55 8.34 7.87 1a9xB1 PHE 1758 HA 0.00 -0.02 0.47 -0.75 4.62 4.32 1a9xB1 PHE 1758 HB2 -0.04 0.14 0.12 -0.04 3.15 3.33 1a9xB1 PHE 1758 HB3 -0.02 0.01 -0.04 -0.04 3.06 2.97 1a9xB1 PHE 1758 HD2 -0.04 -0.01 -0.07 -0.04 7.28 7.12 1a9xB1 PHE 1758 HE2 -0.10 -0.02 -0.07 -0.04 7.38 7.15 1a9xB1 PHE 1758 HZ 0.28 -0.01 -0.12 -0.04 7.32 7.43 1a9xB1 LEU 1759 H 0.07 0.50 -0.19 -0.55 8.37 8.21 1a9xB1 LEU 1759 HA 0.07 0.08 0.38 -0.75 4.35 4.13 1a9xB1 LEU 1759 HB2 0.01 0.15 0.08 -0.04 1.64 1.83 1a9xB1 LEU 1759 HB3 0.02 -0.07 0.08 -0.04 1.64 1.63 1a9xB1 LEU 1759 HG 0.05 0.05 -0.06 -0.04 1.64 1.64 1a9xB1 LEU 1759 HD13 -0.02 -0.03 -0.16 -0.04 0.93 0.68 1a9xB1 LEU 1759 HD23 0.04 -0.01 -0.08 -0.04 0.89 0.79 1a9xB1 GLU 1760 H 0.05 0.25 -0.64 -0.55 8.60 7.71 1a9xB1 GLU 1760 HA 0.03 0.10 0.73 -0.75 4.29 4.40 1a9xB1 GLU 1760 HB2 0.02 0.13 0.11 -0.04 2.09 2.30 1a9xB1 GLU 1760 HB3 0.02 -0.10 0.09 -0.04 1.99 1.96 1a9xB1 GLU 1760 HG2 0.01 -0.05 0.04 -0.04 2.34 2.29 1a9xB1 GLU 1760 HG3 -0.00 0.13 -0.06 -0.04 2.34 2.37 1a9xB1 THR 1761 H 0.08 0.35 -0.20 -0.55 8.28 7.96 1a9xB1 THR 1761 HA 0.08 0.12 0.77 -0.75 4.39 4.60 1a9xB1 THR 1761 HB 0.11 -0.06 0.17 -0.04 4.32 4.50 1a9xB1 THR 1761 HG23 0.11 0.01 0.02 -0.04 1.22 1.32 1a9xB1 ASP 1762 H 0.14 0.09 0.13 -0.55 8.40 8.21 1a9xB1 ASP 1762 HA 0.08 0.27 0.89 -0.75 4.63 5.12 1a9xB1 ASP 1762 HB2 0.23 -0.02 0.11 -0.04 2.71 2.99 1a9xB1 ASP 1762 HB3 0.21 0.01 0.20 -0.04 2.70 3.07 1a9xB1 ILE 1763 H -0.01 0.04 -0.19 -0.55 8.25 7.55 1a9xB1 ILE 1763 HA -0.93 0.20 0.59 -0.75 4.18 3.28 1a9xB1 ILE 1763 HB -0.17 -0.07 -0.06 -0.04 1.89 1.56 1a9xB1 ILE 1763 HG12 -0.07 -0.03 -0.04 -0.04 1.49 1.31 1a9xB1 ILE 1763 HG13 0.01 -0.08 0.04 -0.04 1.21 1.15 1a9xB1 ILE 1763 HG23 -0.42 0.04 -0.18 -0.04 0.93 0.33 1a9xB1 ILE 1763 HD13 -0.01 0.04 -0.02 -0.04 0.88 0.86 1a9xB1 PRO 1764 HA -0.00 0.38 0.66 -0.51 4.44 4.97 1a9xB1 PRO 1764 HB2 -0.14 -0.13 0.06 -0.04 2.28 2.03 1a9xB1 PRO 1764 HB3 -0.05 -0.01 0.11 -0.04 2.02 2.03 1a9xB1 PRO 1764 HG2 -0.29 0.03 0.04 -0.04 2.03 1.76 1a9xB1 PRO 1764 HG3 -0.13 0.08 -0.02 -0.04 2.03 1.92 1a9xB1 PRO 1764 HD2 -0.67 0.27 0.33 -0.04 3.68 3.56 1a9xB1 PRO 1764 HD3 -0.72 0.27 0.38 -0.04 3.65 3.54 1a9xB1 VAL 1765 H 0.10 0.59 0.46 -0.55 8.24 8.85 1a9xB1 VAL 1765 HA 0.07 0.24 0.91 -0.75 4.13 4.60 1a9xB1 VAL 1765 HB 0.02 -0.03 0.14 -0.04 2.12 2.21 1a9xB1 VAL 1765 HG13 -0.06 -0.04 -0.18 -0.04 0.97 0.65 1a9xB1 VAL 1765 HG23 -0.02 0.08 -0.24 -0.04 0.95 0.73 1a9xB1 PHE 1766 H -0.08 0.50 0.31 -0.55 8.34 8.51 1a9xB1 PHE 1766 HA -0.66 0.43 0.99 -0.75 4.62 4.63 1a9xB1 PHE 1766 HB2 -0.62 0.06 -0.10 -0.04 3.15 2.45 1a9xB1 PHE 1766 HB3 -1.46 -0.03 0.07 -0.04 3.06 1.60 1a9xB1 PHE 1766 HD2 -1.19 0.13 -0.01 -0.04 7.28 6.17 1a9xB1 PHE 1766 HE2 -0.71 -0.07 -0.14 -0.04 7.38 6.42 1a9xB1 PHE 1766 HZ -0.57 -0.10 -0.20 -0.04 7.32 6.42 1a9xB1 GLY 1767 H -0.33 0.47 0.32 -0.55 8.43 8.34 1a9xB1 GLY 1767 HA2 -0.74 0.25 1.21 -0.51 4.01 4.22 1a9xB1 GLY 1767 HA3 -0.38 0.07 0.04 -0.51 4.01 3.23 1a9xB1 ILE 1768 H -0.55 0.68 0.23 -0.55 8.25 8.06 1a9xB1 ILE 1768 HA -0.26 0.35 1.02 -0.75 4.18 4.54 1a9xB1 ILE 1768 HB -0.17 -0.04 0.09 -0.04 1.89 1.72 1a9xB1 ILE 1768 HG12 -0.41 0.06 -0.05 -0.04 1.49 1.06 1a9xB1 ILE 1768 HG13 -0.79 0.01 -0.32 -0.04 1.21 0.07 1a9xB1 ILE 1768 HG23 -0.05 0.04 0.12 -0.04 0.93 1.00 1a9xB1 ILE 1768 HD13 -0.16 -0.03 -0.04 -0.04 0.88 0.61 1a9xB1 LEU 1770 HA -0.17 -0.07 0.29 -0.75 4.35 3.65 1a9xB1 LEU 1770 HB2 -0.12 0.10 0.23 -0.04 1.64 1.82 1a9xB1 LEU 1770 HB3 -0.17 0.14 0.08 -0.04 1.64 1.65 1a9xB1 LEU 1770 HG -0.37 -0.15 -0.11 -0.04 1.64 0.97 1a9xB1 LEU 1770 HD13 -0.19 0.01 -0.10 -0.04 0.93 0.61 1a9xB1 LEU 1770 HD23 -0.26 0.00 -0.16 -0.04 0.89 0.43 1a9xB1 GLY 1771 H -0.21 0.71 -0.77 -0.55 8.43 7.61 1a9xB1 GLY 1771 HA2 -0.31 -0.03 0.25 -0.51 4.01 3.40 1a9xB1 GLY 1771 HA3 -0.34 0.23 0.33 -0.51 4.01 3.72 1a9xB1 HIS 1772 H -0.13 0.22 -0.50 -0.55 8.41 7.46 1a9xB1 HIS 1772 HA -0.20 0.07 0.27 -0.75 4.63 4.02 1a9xB1 HIS 1772 HB2 -0.18 0.03 -0.33 -0.04 3.26 2.74 1a9xB1 HIS 1772 HB3 -0.23 0.10 -0.16 -0.04 3.20 2.87 1a9xB1 HIS 1772 HD2 -0.22 0.02 -0.23 -0.04 6.97 6.50 1a9xB1 HIS 1772 HE1 -0.03 -0.03 -0.42 -0.04 7.75 7.23 1a9xB1 GLN 1773 H -0.16 0.23 -0.37 -0.55 8.47 7.63 1a9xB1 GLN 1773 HA -0.32 0.01 0.27 -0.75 4.36 3.56 1a9xB1 GLN 1773 HB2 -0.21 0.21 0.01 -0.04 2.15 2.11 1a9xB1 GLN 1773 HB3 -0.18 -0.07 -0.11 -0.04 2.02 1.62 1a9xB1 GLN 1773 HG2 -0.06 -0.09 -0.16 -0.04 2.40 2.05 1a9xB1 GLN 1773 HG3 -0.04 -0.08 -0.05 -0.04 2.39 2.18 1a9xB1 GLN 1773 HE21 0.08 -0.06 0.03 -0.04 6.97 6.98 1a9xB1 GLN 1773 HE22 -0.04 -0.02 -0.09 -0.04 7.69 7.50 1a9xB1 LEU 1774 H -0.29 0.60 -0.23 -0.55 8.37 7.90 1a9xB1 LEU 1774 HA -0.27 0.04 0.34 -0.75 4.35 3.70 1a9xB1 LEU 1774 HB2 -0.37 0.09 -0.01 -0.04 1.64 1.30 1a9xB1 LEU 1774 HB3 -0.34 -0.01 -0.16 -0.04 1.64 1.09 1a9xB1 LEU 1774 HG -0.43 0.08 -0.08 -0.04 1.64 1.16 1a9xB1 LEU 1774 HD13 -0.98 -0.00 -0.16 -0.04 0.93 -0.26 1a9xB1 LEU 1774 HD23 -0.41 -0.02 -0.08 -0.04 0.89 0.34 1a9xB1 LEU 1775 H -0.24 0.45 -0.30 -0.55 8.37 7.73 1a9xB1 LEU 1775 HA -0.14 0.06 0.17 -0.75 4.35 3.68 1a9xB1 LEU 1775 HB2 -0.16 0.04 -0.05 -0.04 1.64 1.43 1a9xB1 LEU 1775 HB3 -0.20 0.09 -0.03 -0.04 1.64 1.46 1a9xB1 LEU 1775 HG -0.09 -0.01 -0.49 -0.04 1.64 1.01 1a9xB1 LEU 1775 HD13 -0.06 0.00 -0.13 -0.04 0.93 0.70 1a9xB1 LEU 1775 HD23 -0.07 -0.01 -0.36 -0.04 0.89 0.42 1a9xB1 ALA 1776 H -0.27 0.39 -0.44 -0.55 8.40 7.53 1a9xB1 ALA 1776 HA -0.14 0.04 0.28 -0.75 4.34 3.76 1a9xB1 ALA 1776 HB3 -0.28 0.03 -0.06 -0.04 1.41 1.05 1a9xB1 LEU 1777 H -0.19 0.57 -0.32 -0.55 8.37 7.89 1a9xB1 LEU 1777 HA -0.12 0.15 0.30 -0.75 4.35 3.93 1a9xB1 LEU 1777 HB2 -0.19 0.05 0.11 -0.04 1.64 1.57 1a9xB1 LEU 1777 HB3 -0.15 -0.03 -0.05 -0.04 1.64 1.37 1a9xB1 LEU 1777 HG -0.16 0.07 -0.12 -0.04 1.64 1.39 1a9xB1 LEU 1777 HD13 -0.19 -0.03 -0.20 -0.04 0.93 0.47 1a9xB1 LEU 1777 HD23 -0.11 0.02 -0.04 -0.04 0.89 0.72 1a9xB1 ALA 1778 H -0.14 0.77 -0.16 -0.55 8.40 8.32 1a9xB1 ALA 1778 HA -0.10 -0.01 0.33 -0.75 4.34 3.80 1a9xB1 ALA 1778 HB3 -0.11 -0.01 -0.01 -0.04 1.41 1.24 1a9xB1 SER 1779 H -0.09 0.31 -0.82 -0.55 8.46 7.32 1a9xB1 SER 1779 HA -0.04 0.16 0.86 -0.75 4.49 4.72 1a9xB1 SER 1779 HB2 -0.06 0.03 0.06 -0.04 3.95 3.95 1a9xB1 SER 1779 HB3 -0.03 -0.13 0.06 -0.04 3.93 3.80 1a9xB1 GLY 1780 H -0.07 0.49 -0.17 -0.55 8.43 8.14 1a9xB1 GLY 1780 HA2 -0.05 -0.01 0.34 -0.51 4.01 3.78 1a9xB1 GLY 1780 HA3 -0.04 0.10 0.90 -0.51 4.01 4.46 1a9xB1 ALA 1781 H -0.07 0.51 0.05 -0.55 8.40 8.34 1a9xB1 ALA 1781 HA -0.04 0.26 0.48 -0.75 4.34 4.28 1a9xB1 ALA 1781 HB3 -0.07 -0.07 -0.12 -0.04 1.41 1.11 1a9xB1 LYS 1782 H -0.05 0.16 0.11 -0.55 8.42 8.09 1a9xB1 LYS 1782 HA -0.06 0.21 0.85 -0.75 4.32 4.57 1a9xB1 LYS 1782 HB2 -0.03 -0.07 0.06 -0.04 1.87 1.80 1a9xB1 LYS 1782 HB3 -0.03 0.02 -0.07 -0.04 1.79 1.67 1a9xB1 LYS 1782 HG2 -0.04 0.06 0.03 -0.04 1.46 1.46 1a9xB1 LYS 1782 HG3 -0.03 0.11 -0.20 -0.04 1.46 1.30 1a9xB1 LYS 1782 HD2 -0.02 -0.05 -0.02 -0.04 1.69 1.55 1a9xB1 LYS 1782 HD3 -0.03 0.00 -0.00 -0.04 1.68 1.61 1a9xB1 LYS 1782 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 1a9xB1 LYS 1782 HE3 -0.02 0.07 -0.03 -0.04 2.99 2.97 1a9xB1 THR 1783 H -0.06 0.19 0.16 -0.55 8.28 8.01 1a9xB1 THR 1783 HA -0.03 0.19 1.12 -0.75 4.39 4.92 1a9xB1 THR 1783 HB -0.01 0.02 0.05 -0.04 4.32 4.34 1a9xB1 THR 1783 HG23 -0.13 -0.01 -0.20 -0.04 1.22 0.85 1a9xB1 VAL 1784 H 0.06 0.78 0.43 -0.55 8.24 8.96 1a9xB1 VAL 1784 HA 0.08 0.21 0.92 -0.75 4.13 4.59 1a9xB1 VAL 1784 HB 0.02 0.06 0.09 -0.04 2.12 2.24 1a9xB1 VAL 1784 HG13 0.01 0.02 -0.25 -0.04 0.97 0.71 1a9xB1 VAL 1784 HG23 -0.00 -0.01 -0.25 -0.04 0.95 0.65 1a9xB1 LYS 1785 H 0.05 0.21 0.17 -0.55 8.42 8.30 1a9xB1 LYS 1785 HA -0.42 0.09 0.97 -0.75 4.32 4.20 1a9xB1 LYS 1785 HB2 0.04 -0.09 0.12 -0.04 1.87 1.90 1a9xB1 LYS 1785 HB3 -0.12 0.06 0.13 -0.04 1.79 1.82 1a9xB1 LYS 1785 HG2 -0.58 0.27 0.04 -0.04 1.46 1.14 1a9xB1 LYS 1785 HG3 -2.01 -0.10 -0.02 -0.04 1.46 -0.70 1a9xB1 LYS 1785 HD2 -0.08 -0.12 -0.03 -0.04 1.69 1.41 1a9xB1 LYS 1785 HD3 -0.14 0.08 -0.01 -0.04 1.68 1.57 1a9xB1 LYS 1785 HE2 -0.52 -0.03 -0.10 -0.04 2.99 2.30 1a9xB1 LYS 1785 HE3 -0.06 -0.15 -0.04 -0.04 2.99 2.70 1a9xB1 MET 1786 H -0.30 0.63 0.35 -0.55 8.47 8.60 1a9xB1 MET 1786 HA -0.14 0.06 0.44 -0.75 4.52 4.12 1a9xB1 MET 1786 HB2 -0.31 0.14 -0.01 -0.04 2.15 1.93 1a9xB1 MET 1786 HB3 -0.32 -0.25 0.10 -0.04 2.03 1.52 1a9xB1 MET 1786 HG2 -0.17 0.00 -0.10 -0.04 2.63 2.32 1a9xB1 MET 1786 HG3 -0.14 -0.00 -0.26 -0.04 2.56 2.11 1a9xB1 MET 1786 HE3 -0.63 0.06 -0.31 -0.04 2.10 1.19 1a9xB1 LYS 1787 H -0.15 0.08 0.18 -0.55 8.42 7.98 1a9xB1 LYS 1787 HA -0.01 0.16 0.47 -0.75 4.32 4.18 1a9xB1 LYS 1787 HB2 -0.01 0.01 0.17 -0.04 1.87 2.00 1a9xB1 LYS 1787 HB3 -0.08 -0.10 0.18 -0.04 1.79 1.75 1a9xB1 LYS 1787 HG2 0.31 0.03 -0.16 -0.04 1.46 1.60 1a9xB1 LYS 1787 HG3 0.10 0.05 0.07 -0.04 1.46 1.64 1a9xB1 LYS 1787 HD2 0.08 -0.07 0.03 -0.04 1.69 1.68 1a9xB1 LYS 1787 HD3 0.21 -0.02 0.02 -0.04 1.68 1.85 1a9xB1 LYS 1787 HE2 0.15 -0.02 -0.39 -0.04 2.99 2.68 1a9xB1 LYS 1787 HE3 0.08 -0.05 -0.10 -0.04 2.99 2.89 1a9xB1 PHE 1788 H -0.36 -0.24 0.03 -0.55 8.34 7.22 1a9xB1 PHE 1788 HA -0.03 0.15 0.69 -0.75 4.62 4.68 1a9xB1 PHE 1788 HB2 0.03 -0.06 0.08 -0.04 3.15 3.17 1a9xB1 PHE 1788 HB3 0.06 0.17 -0.05 -0.04 3.06 3.20 1a9xB1 PHE 1788 HD2 -0.06 0.05 -0.11 -0.04 7.28 7.12 1a9xB1 PHE 1788 HE2 0.11 -0.00 0.01 -0.04 7.38 7.46 1a9xB1 PHE 1788 HZ 0.13 -0.04 -0.01 -0.04 7.32 7.35 1a9xB1 GLY 1789 H -0.47 -0.26 0.07 -0.55 8.43 7.22 1a9xB1 GLY 1789 HA2 -0.63 -0.06 0.31 -0.51 4.01 3.12 1a9xB1 GLY 1789 HA3 -0.42 0.24 0.63 -0.51 4.01 3.95 1a9xB1 HIS 1790 H -1.04 0.67 0.31 -0.55 8.41 7.81 1a9xB1 HIS 1790 HA -0.23 0.24 1.12 -0.75 4.63 5.01 1a9xB1 HIS 1790 HB2 -0.48 -0.04 0.09 -0.04 3.26 2.79 1a9xB1 HIS 1790 HB3 -0.06 -0.05 -0.13 -0.04 3.20 2.92 1a9xB1 HIS 1790 HD2 -0.09 0.22 -0.30 -0.04 6.97 6.75 1a9xB1 HIS 1790 HE1 0.06 -0.03 -0.11 -0.04 7.75 7.62 1a9xB1 HIS 1791 H 0.02 0.26 0.05 -0.55 8.41 8.20 1a9xB1 HIS 1791 HA 0.08 0.45 0.90 -0.75 4.63 5.30 1a9xB1 HIS 1791 HB2 -0.02 0.24 0.39 -0.04 3.26 3.83 1a9xB1 HIS 1791 HB3 0.15 -0.03 0.11 -0.04 3.20 3.39 1a9xB1 HIS 1791 HD2 -0.26 0.05 -0.07 -0.04 6.97 6.64 1a9xB1 HIS 1791 HE1 -0.06 -0.04 -0.31 -0.04 7.75 7.29 1a9xB1 GLY 1792 H 0.15 0.70 0.42 -0.55 8.43 9.15 1a9xB1 GLY 1792 HA2 0.16 -0.13 0.43 -0.51 4.01 3.96 1a9xB1 GLY 1792 HA3 0.18 0.07 0.52 -0.51 4.01 4.27 1a9xB1 GLY 1793 H 0.12 0.13 0.07 -0.55 8.43 8.20 1a9xB1 GLY 1793 HA2 0.10 0.28 1.01 -0.51 4.01 4.89 1a9xB1 GLY 1793 HA3 0.08 0.01 0.34 -0.51 4.01 3.94 1a9xB1 ASN 1794 H 0.13 0.05 -0.02 -0.55 8.53 8.15 1a9xB1 ASN 1794 HA 0.05 0.21 0.83 -0.75 4.76 5.10 1a9xB1 ASN 1794 HB2 0.09 0.06 0.15 -0.04 2.88 3.14 1a9xB1 ASN 1794 HB3 0.09 -0.04 -0.06 -0.04 2.79 2.74 1a9xB1 ASN 1794 HD21 0.23 0.03 -0.04 -0.04 7.03 7.21 1a9xB1 ASN 1794 HD22 0.16 0.04 0.01 -0.04 7.74 7.90 1a9xB1 HIS 1795 H 0.10 0.36 -0.06 -0.55 8.41 8.27 1a9xB1 HIS 1795 HA -0.65 0.18 0.61 -0.75 4.63 4.02 1a9xB1 HIS 1795 HB2 -0.06 -0.09 -0.04 -0.04 3.26 3.03 1a9xB1 HIS 1795 HB3 -0.12 0.04 -0.04 -0.04 3.20 3.05 1a9xB1 HIS 1795 HD2 -0.34 0.18 -0.57 -0.04 6.97 6.19 1a9xB1 HIS 1795 HE1 -1.36 0.03 -0.10 -0.04 7.75 6.28 1a9xB1 PRO 1796 HA -0.07 0.33 0.66 -0.51 4.44 4.85 1a9xB1 PRO 1796 HB2 -0.11 -0.00 -0.04 -0.04 2.28 2.08 1a9xB1 PRO 1796 HB3 -0.13 0.07 0.01 -0.04 2.02 1.93 1a9xB1 PRO 1796 HG2 -0.48 -0.09 0.01 -0.04 2.03 1.43 1a9xB1 PRO 1796 HG3 -0.34 0.12 0.05 -0.04 2.03 1.82 1a9xB1 PRO 1796 HD2 -2.36 -0.04 0.21 -0.04 3.68 1.45 1a9xB1 PRO 1796 HD3 -1.34 0.32 0.33 -0.04 3.65 2.92 1a9xB1 VAL 1797 H 0.04 0.68 0.39 -0.55 8.24 8.80 1a9xB1 VAL 1797 HA 0.07 0.21 1.02 -0.75 4.13 4.68 1a9xB1 VAL 1797 HB 0.17 -0.01 0.01 -0.04 2.12 2.25 1a9xB1 VAL 1797 HG13 0.20 -0.02 -0.27 -0.04 0.97 0.85 1a9xB1 VAL 1797 HG23 -0.04 0.01 -0.33 -0.04 0.95 0.55 1a9xB1 LYS 1798 H 0.09 0.57 0.28 -0.55 8.42 8.81 1a9xB1 LYS 1798 HA 0.08 0.32 1.15 -0.75 4.32 5.10 1a9xB1 LYS 1798 HB2 0.04 -0.03 -0.12 -0.04 1.87 1.72 1a9xB1 LYS 1798 HB3 0.05 -0.06 -0.01 -0.04 1.79 1.73 1a9xB1 LYS 1798 HG2 0.01 -0.03 -0.88 -0.04 1.46 0.53 1a9xB1 LYS 1798 HG3 0.02 0.04 -0.36 -0.04 1.46 1.12 1a9xB1 LYS 1798 HD2 0.02 -0.03 -0.17 -0.04 1.69 1.47 1a9xB1 LYS 1798 HD3 0.01 0.02 -0.18 -0.04 1.68 1.49 1a9xB1 LYS 1798 HE2 0.01 0.07 -0.31 -0.04 2.99 2.72 1a9xB1 LYS 1798 HE3 0.02 -0.05 -0.23 -0.04 2.99 2.68 1a9xB1 ASP 1799 H 0.06 0.87 0.33 -0.55 8.40 9.12 1a9xB1 ASP 1799 HA -0.34 0.23 0.67 -0.75 4.63 4.44 1a9xB1 ASP 1799 HB2 0.05 0.06 0.10 -0.04 2.71 2.88 1a9xB1 ASP 1799 HB3 -0.02 -0.12 0.23 -0.04 2.70 2.75 1a9xB1 VAL 1800 H -0.14 0.49 0.18 -0.55 8.24 8.21 1a9xB1 VAL 1800 HA -0.03 0.05 0.41 -0.75 4.13 3.81 1a9xB1 VAL 1800 HB -0.02 0.03 0.04 -0.04 2.12 2.13 1a9xB1 VAL 1800 HG13 0.00 0.01 -0.10 -0.04 0.97 0.84 1a9xB1 VAL 1800 HG23 -0.05 0.03 -0.13 -0.04 0.95 0.76 1a9xB1 GLU 1801 H -0.13 0.16 -0.14 -0.55 8.60 7.95 1a9xB1 GLU 1801 HA -0.06 0.15 0.48 -0.75 4.29 4.12 1a9xB1 GLU 1801 HB2 -0.12 -0.03 0.03 -0.04 2.09 1.93 1a9xB1 GLU 1801 HB3 -0.09 0.05 0.06 -0.04 1.99 1.97 1a9xB1 GLU 1801 HG2 -0.06 0.04 0.02 -0.04 2.34 2.29 1a9xB1 GLU 1801 HG3 -0.07 -0.05 -0.01 -0.04 2.34 2.17 1a9xB1 LYS 1802 H -0.07 0.11 -0.51 -0.55 8.42 7.40 1a9xB1 LYS 1802 HA -0.04 0.28 0.90 -0.75 4.32 4.70 1a9xB1 LYS 1802 HB2 -0.05 -0.08 -0.02 -0.04 1.87 1.69 1a9xB1 LYS 1802 HB3 -0.03 0.01 0.05 -0.04 1.79 1.78 1a9xB1 LYS 1802 HG2 -0.05 0.13 -0.06 -0.04 1.46 1.43 1a9xB1 LYS 1802 HG3 -0.07 -0.07 -0.34 -0.04 1.46 0.94 1a9xB1 LYS 1802 HD2 -0.04 -0.04 -0.05 -0.04 1.69 1.52 1a9xB1 LYS 1802 HD3 -0.04 0.02 -0.03 -0.04 1.68 1.58 1a9xB1 LYS 1802 HE2 -0.07 0.03 -0.06 -0.04 2.99 2.85 1a9xB1 LYS 1802 HE3 -0.09 -0.01 -0.10 -0.04 2.99 2.74 1a9xB1 ASN 1803 H -0.03 0.12 -0.16 -0.55 8.53 7.91 1a9xB1 ASN 1803 HA -0.01 0.00 0.30 -0.75 4.76 4.30 1a9xB1 ASN 1803 HB2 -0.01 0.04 -0.05 -0.04 2.88 2.82 1a9xB1 ASN 1803 HB3 -0.01 0.09 0.10 -0.04 2.79 2.93 1a9xB1 ASN 1803 HD21 0.00 -0.05 0.01 -0.04 7.03 6.96 1a9xB1 ASN 1803 HD22 -0.00 0.02 0.05 -0.04 7.74 7.76 1a9xB1 VAL 1804 H -0.00 0.29 -0.01 -0.55 8.24 7.96 1a9xB1 VAL 1804 HA 0.01 0.21 0.91 -0.75 4.13 4.51 1a9xB1 VAL 1804 HB 0.01 -0.03 0.09 -0.04 2.12 2.15 1a9xB1 VAL 1804 HG13 -0.00 0.13 -0.25 -0.04 0.97 0.81 1a9xB1 VAL 1804 HG23 0.01 -0.03 -0.13 -0.04 0.95 0.75 1a9xB1 VAL 1805 H 0.02 0.20 0.15 -0.55 8.24 8.06 1a9xB1 VAL 1805 HA 0.04 0.25 1.07 -0.75 4.13 4.73 1a9xB1 VAL 1805 HB 0.01 0.01 0.04 -0.04 2.12 2.14 1a9xB1 VAL 1805 HG13 0.00 -0.03 -0.24 -0.04 0.97 0.67 1a9xB1 VAL 1805 HG23 0.02 0.00 -0.22 -0.04 0.95 0.71 1a9xB1 MET 1806 H 0.05 0.66 0.36 -0.55 8.47 8.99 1a9xB1 MET 1806 HA 0.03 0.23 1.07 -0.75 4.52 5.09 1a9xB1 MET 1806 HB2 0.04 -0.05 -0.22 -0.04 2.15 1.88 1a9xB1 MET 1806 HB3 0.03 0.03 -0.06 -0.04 2.03 1.99 1a9xB1 MET 1806 HG2 0.04 0.05 -0.34 -0.04 2.63 2.34 1a9xB1 MET 1806 HG3 0.08 0.09 -0.08 -0.04 2.56 2.61 1a9xB1 MET 1806 HE3 -0.05 -0.02 -0.16 -0.04 2.10 1.82 1a9xB1 ILE 1807 H 0.03 0.15 0.10 -0.55 8.25 7.98 1a9xB1 ILE 1807 HA -0.00 0.15 0.51 -0.75 4.18 4.08 1a9xB1 ILE 1807 HB 0.02 -0.06 0.08 -0.04 1.89 1.89 1a9xB1 ILE 1807 HG12 0.01 -0.04 -0.05 -0.04 1.49 1.37 1a9xB1 ILE 1807 HG13 0.01 0.03 -0.02 -0.04 1.21 1.18 1a9xB1 ILE 1807 HG23 0.01 0.04 -0.19 -0.04 0.93 0.75 1a9xB1 ILE 1807 HD13 -0.02 0.03 -0.22 -0.04 0.88 0.63 1a9xB1 THR 1808 H 0.04 0.56 0.07 -0.55 8.28 8.41 1a9xB1 THR 1808 HA 0.08 0.22 0.99 -0.75 4.39 4.93 1a9xB1 THR 1808 HB 0.14 0.00 -0.07 -0.04 4.32 4.36 1a9xB1 THR 1808 HG23 0.17 -0.00 -0.41 -0.04 1.22 0.94 1a9xB1 ALA 1809 H 0.10 0.23 0.16 -0.55 8.40 8.35 1a9xB1 ALA 1809 HA 0.09 0.12 0.93 -0.75 4.34 4.72 1a9xB1 ALA 1809 HB3 0.09 0.04 0.18 -0.04 1.41 1.68 1a9xB1 GLN 1810 H 0.08 0.63 0.41 -0.55 8.47 9.05 1a9xB1 GLN 1810 HA 0.01 0.11 0.88 -0.75 4.36 4.61 1a9xB1 GLN 1810 HB2 0.06 -0.14 -0.15 -0.04 2.15 1.88 1a9xB1 GLN 1810 HB3 0.06 0.09 -0.10 -0.04 2.02 2.04 1a9xB1 GLN 1810 HG2 -0.07 -0.02 -0.56 -0.04 2.40 1.71 1a9xB1 GLN 1810 HG3 -0.47 -0.05 -0.19 -0.04 2.39 1.63 1a9xB1 GLN 1810 HE21 -0.39 -0.06 -0.12 -0.04 6.97 6.36 1a9xB1 GLN 1810 HE22 -0.18 0.01 -0.30 -0.04 7.69 7.18 1a9xB1 ASN 1811 H 0.06 0.18 0.01 -0.55 8.53 8.23 1a9xB1 ASN 1811 HA 0.01 0.11 0.79 -0.75 4.76 4.91 1a9xB1 ASN 1811 HB2 0.08 0.04 -0.05 -0.04 2.88 2.91 1a9xB1 ASN 1811 HB3 -0.04 -0.03 0.04 -0.04 2.79 2.72 1a9xB1 ASN 1811 HD21 -1.43 0.00 -0.19 -0.04 7.03 5.37 1a9xB1 ASN 1811 HD22 -0.35 -0.01 -0.04 -0.04 7.74 7.29 1a9xB1 HIS 1812 H -0.50 0.57 0.28 -0.55 8.41 8.22 1a9xB1 HIS 1812 HA -0.07 0.15 0.72 -0.75 4.63 4.67 1a9xB1 HIS 1812 HB2 -0.09 0.01 0.23 -0.04 3.26 3.37 1a9xB1 HIS 1812 HB3 -0.14 0.16 -0.10 -0.04 3.20 3.08 1a9xB1 HIS 1812 HD2 -0.16 -0.13 -0.01 -0.04 6.97 6.63 1a9xB1 HIS 1812 HE1 -0.40 -0.06 -0.09 -0.04 7.75 7.16 1a9xB1 GLY 1813 H 0.06 0.21 0.22 -0.55 8.43 8.38 1a9xB1 GLY 1813 HA2 -0.28 0.14 0.91 -0.51 4.01 4.26 1a9xB1 GLY 1813 HA3 -0.17 0.10 0.28 -0.51 4.01 3.71 1a9xB1 PHE 1814 H 0.18 0.12 0.19 -0.55 8.34 8.28 1a9xB1 PHE 1814 HA -0.04 0.17 1.20 -0.75 4.62 5.20 1a9xB1 PHE 1814 HB2 -0.04 0.00 0.07 -0.04 3.15 3.14 1a9xB1 PHE 1814 HB3 -0.05 0.02 0.07 -0.04 3.06 3.07 1a9xB1 PHE 1814 HD2 -0.03 0.01 -0.24 -0.04 7.28 6.97 1a9xB1 PHE 1814 HE2 -0.01 -0.01 -0.16 -0.04 7.38 7.16 1a9xB1 PHE 1814 HZ -0.00 0.05 -0.35 -0.04 7.32 6.98 1a9xB1 ALA 1815 H 0.12 0.73 0.42 -0.55 8.40 9.12 1a9xB1 ALA 1815 HA 0.02 0.19 0.80 -0.75 4.34 4.59 1a9xB1 ALA 1815 HB3 0.01 0.00 -0.06 -0.04 1.41 1.32 1a9xB1 VAL 1816 H 0.03 0.19 0.12 -0.55 8.24 8.03 1a9xB1 VAL 1816 HA -0.04 0.21 0.85 -0.75 4.13 4.40 1a9xB1 VAL 1816 HB 0.03 -0.06 0.01 -0.04 2.12 2.07 1a9xB1 VAL 1816 HG13 -0.08 0.04 -0.24 -0.04 0.97 0.65 1a9xB1 VAL 1816 HG23 -0.26 0.01 -0.18 -0.04 0.95 0.48 1a9xB1 ASP 1817 H -0.02 0.67 0.28 -0.55 8.40 8.79 1a9xB1 ASP 1817 HA 0.00 -0.01 0.54 -0.75 4.63 4.41 1a9xB1 ASP 1817 HB2 -0.01 0.07 0.03 -0.04 2.71 2.76 1a9xB1 ASP 1817 HB3 -0.01 0.00 0.12 -0.04 2.70 2.77 1a9xB1 GLU 1818 H 0.01 0.14 0.25 -0.55 8.60 8.46 1a9xB1 GLU 1818 HA 0.02 0.12 0.42 -0.75 4.29 4.10 1a9xB1 GLU 1818 HB2 0.03 -0.02 0.19 -0.04 2.09 2.25 1a9xB1 GLU 1818 HB3 0.02 -0.01 0.10 -0.04 1.99 2.06 1a9xB1 GLU 1818 HG2 0.02 0.06 -0.07 -0.04 2.34 2.31 1a9xB1 GLU 1818 HG3 0.03 -0.01 0.09 -0.04 2.34 2.41 1a9xB1 ALA 1819 H 0.01 0.01 -0.05 -0.55 8.40 7.82 1a9xB1 ALA 1819 HA 0.01 0.13 0.40 -0.75 4.34 4.12 1a9xB1 ALA 1819 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 1a9xB1 THR 1820 H -0.01 0.07 -0.49 -0.55 8.28 7.31 1a9xB1 THR 1820 HA -0.01 0.20 0.71 -0.75 4.39 4.54 1a9xB1 THR 1820 HB -0.02 0.07 0.10 -0.04 4.32 4.44 1a9xB1 THR 1820 HG23 -0.01 -0.04 -0.12 -0.04 1.22 1.01 1a9xB1 LEU 1821 H -0.00 0.33 -0.36 -0.55 8.37 7.79 1a9xB1 LEU 1821 HA -0.02 -0.03 0.37 -0.75 4.35 3.93 1a9xB1 LEU 1821 HB2 0.01 0.36 0.23 -0.04 1.64 2.20 1a9xB1 LEU 1821 HB3 0.01 0.06 0.02 -0.04 1.64 1.69 1a9xB1 LEU 1821 HG 0.01 0.04 -0.02 -0.04 1.64 1.63 1a9xB1 LEU 1821 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.82 1a9xB1 LEU 1821 HD23 0.03 -0.04 0.00 -0.04 0.89 0.84 1a9xB1 PRO 1822 HA -0.01 0.08 0.45 -0.51 4.44 4.46 1a9xB1 PRO 1822 HB2 -0.01 -0.20 0.06 -0.04 2.28 2.09 1a9xB1 PRO 1822 HB3 -0.01 0.12 0.17 -0.04 2.02 2.25 1a9xB1 PRO 1822 HG2 -0.01 -0.16 -0.04 -0.04 2.03 1.78 1a9xB1 PRO 1822 HG3 -0.02 0.46 -0.12 -0.04 2.03 2.31 1a9xB1 PRO 1822 HD2 -0.02 -0.05 0.11 -0.04 3.68 3.68 1a9xB1 PRO 1822 HD3 -0.03 0.22 -0.14 -0.04 3.65 3.66 1a9xB1 ALA 1823 H -0.00 0.12 0.18 -0.55 8.40 8.15 1a9xB1 ALA 1823 HA 0.01 0.16 0.40 -0.75 4.34 4.15 1a9xB1 ALA 1823 HB3 0.00 0.00 0.11 -0.04 1.41 1.49 1a9xB1 ASN 1824 H 0.01 0.11 -0.26 -0.55 8.53 7.84 1a9xB1 ASN 1824 HA 0.02 0.12 0.56 -0.75 4.76 4.71 1a9xB1 ASN 1824 HB2 0.03 -0.13 0.21 -0.04 2.88 2.95 1a9xB1 ASN 1824 HB3 0.02 0.02 0.10 -0.04 2.79 2.88 1a9xB1 ASN 1824 HD21 -0.00 0.16 0.04 -0.04 7.03 7.19 1a9xB1 ASN 1824 HD22 0.01 -0.01 0.03 -0.04 7.74 7.73 1a9xB1 LEU 1825 H 0.02 0.44 -0.50 -0.55 8.37 7.79 1a9xB1 LEU 1825 HA 0.07 0.17 0.95 -0.75 4.35 4.77 1a9xB1 LEU 1825 HB2 0.01 0.16 0.04 -0.04 1.64 1.81 1a9xB1 LEU 1825 HB3 0.03 -0.08 -0.13 -0.04 1.64 1.41 1a9xB1 LEU 1825 HG 0.01 0.00 -0.21 -0.04 1.64 1.40 1a9xB1 LEU 1825 HD13 -0.04 0.00 -0.10 -0.04 0.93 0.75 1a9xB1 LEU 1825 HD23 0.04 -0.00 -0.26 -0.04 0.89 0.63 1a9xB1 ARG 1826 H 0.10 0.89 0.32 -0.55 8.46 9.22 1a9xB1 ARG 1826 HA 0.04 0.28 1.21 -0.75 4.34 5.11 1a9xB1 ARG 1826 HB2 0.01 -0.01 0.07 -0.04 1.90 1.94 1a9xB1 ARG 1826 HB3 0.03 0.04 0.03 -0.04 1.80 1.86 1a9xB1 ARG 1826 HG2 0.07 -0.01 0.00 -0.04 1.67 1.69 1a9xB1 ARG 1826 HG3 0.03 0.02 -0.61 -0.04 1.67 1.07 1a9xB1 ARG 1826 HD2 -0.03 -0.01 -0.08 -0.04 3.22 3.06 1a9xB1 ARG 1826 HD3 -0.03 0.03 -0.04 -0.04 3.22 3.13 1a9xB1 VAL 1827 H 0.04 0.18 0.18 -0.55 8.24 8.09 1a9xB1 VAL 1827 HA 0.09 0.13 0.70 -0.75 4.13 4.29 1a9xB1 VAL 1827 HB 0.03 0.01 0.17 -0.04 2.12 2.29 1a9xB1 VAL 1827 HG13 0.05 -0.02 -0.11 -0.04 0.97 0.85 1a9xB1 VAL 1827 HG23 0.04 0.02 0.10 -0.04 0.95 1.07 1a9xB1 THR 1828 H 0.14 0.55 0.22 -0.55 8.28 8.64 1a9xB1 THR 1828 HA -0.07 0.19 0.99 -0.75 4.39 4.75 1a9xB1 THR 1828 HB -0.09 -0.04 0.03 -0.04 4.32 4.17 1a9xB1 THR 1828 HG23 0.14 0.07 -0.25 -0.04 1.22 1.15 1a9xB1 HIS 1829 H 0.17 0.28 0.34 -0.55 8.41 8.65 1a9xB1 HIS 1829 HA 0.07 0.33 0.99 -0.75 4.63 5.27 1a9xB1 HIS 1829 HB2 0.17 -0.18 -0.29 -0.04 3.26 2.93 1a9xB1 HIS 1829 HB3 0.17 0.03 -0.12 -0.04 3.20 3.23 1a9xB1 HIS 1829 HD2 0.09 -0.01 -0.35 -0.04 6.97 6.65 1a9xB1 HIS 1829 HE1 0.06 0.05 -0.11 -0.04 7.75 7.71 1a9xB1 LYS 1830 H 0.15 0.49 0.31 -0.55 8.42 8.81 1a9xB1 LYS 1830 HA 0.07 0.18 0.93 -0.75 4.32 4.75 1a9xB1 LYS 1830 HB2 0.06 -0.03 -0.03 -0.04 1.87 1.82 1a9xB1 LYS 1830 HB3 0.06 0.12 -0.04 -0.04 1.79 1.89 1a9xB1 LYS 1830 HG2 0.06 0.05 -0.06 -0.04 1.46 1.47 1a9xB1 LYS 1830 HG3 0.06 -0.13 -0.47 -0.04 1.46 0.88 1a9xB1 LYS 1830 HD2 0.03 -0.01 -0.09 -0.04 1.69 1.59 1a9xB1 LYS 1830 HD3 0.04 -0.01 -0.06 -0.04 1.68 1.60 1a9xB1 LYS 1830 HE2 0.04 0.28 0.06 -0.04 2.99 3.33 1a9xB1 LYS 1830 HE3 0.04 -0.07 -0.01 -0.04 2.99 2.91 1a9xB1 SER 1831 H 0.08 0.66 0.10 -0.55 8.46 8.76 1a9xB1 SER 1831 HA 0.09 0.23 0.75 -0.75 4.49 4.81 1a9xB1 SER 1831 HB2 0.15 0.12 0.02 -0.04 3.95 4.20 1a9xB1 SER 1831 HB3 0.17 -0.09 0.12 -0.04 3.93 4.10 1a9xB1 LEU 1832 H 0.01 0.83 0.34 -0.55 8.37 9.00 1a9xB1 LEU 1832 HA 0.06 0.15 0.49 -0.75 4.35 4.29 1a9xB1 LEU 1832 HB2 -0.06 0.02 -0.02 -0.04 1.64 1.54 1a9xB1 LEU 1832 HB3 0.02 0.04 0.02 -0.04 1.64 1.67 1a9xB1 LEU 1832 HG 0.03 0.05 -0.04 -0.04 1.64 1.63 1a9xB1 LEU 1832 HD13 0.04 0.02 -0.22 -0.04 0.93 0.72 1a9xB1 LEU 1832 HD23 0.01 -0.01 -0.21 -0.04 0.89 0.64 1a9xB1 PHE 1833 H 0.05 0.02 -0.07 -0.55 8.34 7.79 1a9xB1 PHE 1833 HA -0.07 0.21 0.65 -0.75 4.62 4.66 1a9xB1 PHE 1833 HB2 -0.42 -0.10 0.07 -0.04 3.15 2.65 1a9xB1 PHE 1833 HB3 -0.16 0.06 -0.11 -0.04 3.06 2.80 1a9xB1 PHE 1833 HD2 -0.46 0.04 -0.06 -0.04 7.28 6.76 1a9xB1 PHE 1833 HE2 -0.13 -0.03 -0.04 -0.04 7.38 7.14 1a9xB1 PHE 1833 HZ -0.07 0.03 -0.01 -0.04 7.32 7.23 1a9xB1 ASP 1834 H 0.18 -0.15 -0.21 -0.55 8.40 7.66 1a9xB1 ASP 1834 HA 0.09 0.30 0.62 -0.75 4.63 4.89 1a9xB1 ASP 1834 HB2 0.08 0.04 0.16 -0.04 2.71 2.95 1a9xB1 ASP 1834 HB3 0.10 0.13 -0.09 -0.04 2.70 2.80 1a9xB1 GLY 1835 H 0.11 0.24 0.00 -0.55 8.43 8.24 1a9xB1 GLY 1835 HA2 0.07 0.16 0.40 -0.51 4.01 4.13 1a9xB1 GLY 1835 HA3 0.06 0.11 0.40 -0.51 4.01 4.07 1a9xB1 THR 1836 H 0.13 -0.08 -0.40 -0.55 8.28 7.39 1a9xB1 THR 1836 HA 0.06 0.13 0.42 -0.75 4.39 4.24 1a9xB1 THR 1836 HB 0.05 0.01 0.11 -0.04 4.32 4.45 1a9xB1 THR 1836 HG23 0.06 0.01 -0.05 -0.04 1.22 1.20 1a9xB1 LEU 1837 H 0.04 0.13 0.23 -0.55 8.37 8.23 1a9xB1 LEU 1837 HA 0.05 0.12 0.64 -0.75 4.35 4.41 1a9xB1 LEU 1837 HB2 0.04 -0.01 0.21 -0.04 1.64 1.85 1a9xB1 LEU 1837 HB3 0.06 -0.01 0.19 -0.04 1.64 1.84 1a9xB1 LEU 1837 HG 0.15 -0.07 -0.20 -0.04 1.64 1.48 1a9xB1 LEU 1837 HD13 0.08 0.03 0.22 -0.04 0.93 1.22 1a9xB1 LEU 1837 HD23 0.05 -0.00 -0.15 -0.04 0.89 0.75 1a9xB1 GLN 1838 H 0.04 0.70 0.49 -0.55 8.47 9.16 1a9xB1 GLN 1838 HA -0.37 0.20 1.09 -0.75 4.36 4.52 1a9xB1 GLN 1838 HB2 0.03 -0.03 -0.47 -0.04 2.15 1.64 1a9xB1 GLN 1838 HB3 -0.34 -0.07 -0.10 -0.04 2.02 1.47 1a9xB1 GLN 1838 HG2 -0.11 0.11 -0.55 -0.04 2.40 1.81 1a9xB1 GLN 1838 HG3 -0.11 -0.04 -0.34 -0.04 2.39 1.86 1a9xB1 GLN 1838 HE21 -0.23 0.01 -0.15 -0.04 6.97 6.56 1a9xB1 GLN 1838 HE22 -0.01 0.02 -0.15 -0.04 7.69 7.50 1a9xB1 GLY 1839 H 0.13 0.32 0.39 -0.55 8.43 8.72 1a9xB1 GLY 1839 HA2 0.16 0.33 0.87 -0.51 4.01 4.87 1a9xB1 GLY 1839 HA3 0.53 0.00 0.41 -0.51 4.01 4.44 1a9xB1 ILE 1840 H 0.33 0.63 0.43 -0.55 8.25 9.09 1a9xB1 ILE 1840 HA 0.19 0.24 0.93 -0.75 4.18 4.79 1a9xB1 ILE 1840 HB 0.10 0.06 -0.09 -0.04 1.89 1.92 1a9xB1 ILE 1840 HG12 0.23 -0.10 -0.15 -0.04 1.49 1.43 1a9xB1 ILE 1840 HG13 0.14 -0.07 -0.06 -0.04 1.21 1.18 1a9xB1 ILE 1840 HG23 0.12 -0.02 -0.28 -0.04 0.93 0.71 1a9xB1 ILE 1840 HD13 -0.14 0.03 -0.21 -0.04 0.88 0.52 1a9xB1 HIS 1841 H 0.21 0.55 0.30 -0.55 8.41 8.93 1a9xB1 HIS 1841 HA 0.23 0.16 0.98 -0.75 4.63 5.25 1a9xB1 HIS 1841 HB2 0.15 -0.12 -0.14 -0.04 3.26 3.11 1a9xB1 HIS 1841 HB3 0.08 -0.02 0.03 -0.04 3.20 3.25 1a9xB1 HIS 1841 HD2 0.03 -0.11 -0.06 -0.04 6.97 6.79 1a9xB1 HIS 1841 HE1 0.07 0.08 0.08 -0.04 7.75 7.93 1a9xB1 ARG 1842 H 0.16 0.85 0.42 -0.55 8.46 9.35 1a9xB1 ARG 1842 HA 0.12 0.17 0.75 -0.75 4.34 4.62 1a9xB1 ARG 1842 HB2 0.13 0.10 0.31 -0.04 1.90 2.40 1a9xB1 ARG 1842 HB3 0.10 -0.28 0.16 -0.04 1.80 1.74 1a9xB1 ARG 1842 HG2 0.05 -0.05 -0.01 -0.04 1.67 1.61 1a9xB1 ARG 1842 HG3 0.04 0.03 0.00 -0.04 1.67 1.71 1a9xB1 ARG 1842 HD2 0.06 0.19 0.00 -0.04 3.22 3.42 1a9xB1 ARG 1842 HD3 0.02 -0.01 -0.09 -0.04 3.22 3.10 1a9xB1 THR 1843 H 0.08 1.13 0.53 -0.55 8.28 9.47 1a9xB1 THR 1843 HA 0.02 0.04 0.46 -0.75 4.39 4.16 1a9xB1 THR 1843 HB 0.01 -0.03 0.06 -0.04 4.32 4.32 1a9xB1 THR 1843 HG23 0.03 0.04 -0.12 -0.04 1.22 1.13 1a9xB1 ASP 1844 H 0.06 0.03 -0.03 -0.55 8.40 7.91 1a9xB1 ASP 1844 HA 0.04 0.18 0.79 -0.75 4.63 4.88 1a9xB1 ASP 1844 HB2 0.03 0.04 0.07 -0.04 2.71 2.81 1a9xB1 ASP 1844 HB3 0.03 -0.06 0.03 -0.04 2.70 2.65 1a9xB1 LYS 1845 H 0.10 0.03 -0.12 -0.55 8.42 7.88 1a9xB1 LYS 1845 HA 0.07 0.29 0.91 -0.75 4.32 4.83 1a9xB1 LYS 1845 HB2 0.07 -0.16 0.02 -0.04 1.87 1.76 1a9xB1 LYS 1845 HB3 0.06 0.12 0.01 -0.04 1.79 1.94 1a9xB1 LYS 1845 HG2 0.05 -0.07 -0.54 -0.04 1.46 0.86 1a9xB1 LYS 1845 HG3 0.04 -0.05 -0.04 -0.04 1.46 1.38 1a9xB1 LYS 1845 HD2 0.05 0.19 0.05 -0.04 1.69 1.94 1a9xB1 LYS 1845 HD3 0.06 0.00 0.05 -0.04 1.68 1.75 1a9xB1 LYS 1845 HE2 0.04 -0.12 -0.06 -0.04 2.99 2.82 1a9xB1 LYS 1845 HE3 0.04 0.01 0.02 -0.04 2.99 3.02 1a9xB1 PRO 1846 HA 0.18 0.12 0.56 -0.51 4.44 4.79 1a9xB1 PRO 1846 HB2 0.03 -0.07 0.22 -0.04 2.28 2.42 1a9xB1 PRO 1846 HB3 0.06 0.01 0.08 -0.04 2.02 2.13 1a9xB1 PRO 1846 HG2 0.03 0.11 -0.30 -0.04 2.03 1.83 1a9xB1 PRO 1846 HG3 0.07 0.07 0.02 -0.04 2.03 2.15 1a9xB1 PRO 1846 HD2 0.06 0.21 0.07 -0.04 3.68 3.99 1a9xB1 PRO 1846 HD3 0.07 0.17 0.16 -0.04 3.65 4.00 1a9xB1 ALA 1847 H 0.07 0.57 -0.21 -0.55 8.40 8.28 1a9xB1 ALA 1847 HA 0.08 0.39 1.10 -0.75 4.34 5.15 1a9xB1 ALA 1847 HB3 0.03 0.00 -0.06 -0.04 1.41 1.34 1a9xB1 PHE 1848 H 0.03 0.65 0.41 -0.55 8.34 8.88 1a9xB1 PHE 1848 HA -0.10 0.09 0.76 -0.75 4.62 4.61 1a9xB1 PHE 1848 HB2 -0.03 0.13 0.32 -0.04 3.15 3.52 1a9xB1 PHE 1848 HB3 -0.92 0.03 -0.03 -0.04 3.06 2.09 1a9xB1 PHE 1848 HD2 -0.05 0.02 -0.08 -0.04 7.28 7.13 1a9xB1 PHE 1848 HE2 -0.26 -0.03 -0.10 -0.04 7.38 6.95 1a9xB1 PHE 1848 HZ -0.98 0.06 -0.07 -0.04 7.32 6.29 1a9xB1 SER 1849 H 0.22 0.61 0.43 -0.55 8.46 9.18 1a9xB1 SER 1849 HA -0.09 0.19 0.85 -0.75 4.49 4.69 1a9xB1 SER 1849 HB2 -0.08 0.07 0.03 -0.04 3.95 3.93 1a9xB1 SER 1849 HB3 -0.09 0.02 -0.36 -0.04 3.93 3.46 1a9xB1 PHE 1850 H 0.05 0.58 0.35 -0.55 8.34 8.77 1a9xB1 PHE 1850 HA -0.23 0.24 1.11 -0.75 4.62 4.99 1a9xB1 PHE 1850 HB2 0.01 -0.00 -0.05 -0.04 3.15 3.06 1a9xB1 PHE 1850 HB3 -0.10 0.03 0.13 -0.04 3.06 3.08 1a9xB1 PHE 1850 HD2 -0.27 0.09 -0.11 -0.04 7.28 6.94 1a9xB1 PHE 1850 HE2 -0.32 -0.05 -0.22 -0.04 7.38 6.75 1a9xB1 PHE 1850 HZ -0.17 -0.00 -0.14 -0.04 7.32 6.97 1a9xB1 GLN 1851 H -1.08 0.88 0.35 -0.55 8.47 8.07 1a9xB1 GLN 1851 HA -0.61 0.03 0.60 -0.75 4.36 3.63 1a9xB1 GLN 1851 HB2 -1.05 -0.04 0.04 -0.04 2.15 1.06 1a9xB1 GLN 1851 HB3 -0.77 -0.04 0.26 -0.04 2.02 1.43 1a9xB1 GLN 1851 HG2 -0.78 0.02 0.05 -0.04 2.40 1.65 1a9xB1 GLN 1851 HG3 -1.01 -0.02 -0.14 -0.04 2.39 1.18 1a9xB1 GLN 1851 HE21 -0.22 -0.00 0.11 -0.04 6.97 6.81 1a9xB1 GLN 1851 HE22 -0.48 0.04 0.22 -0.04 7.69 7.43 1a9xB1 GLY 1852 H -1.69 0.00 -0.05 -0.55 8.43 6.14 1a9xB1 GLY 1852 HA2 -0.27 0.04 0.51 -0.51 4.01 3.78 1a9xB1 GLY 1852 HA3 -0.41 -0.02 0.27 -0.51 4.01 3.33 1a9xB1 ASN 1853 H 0.07 0.70 0.21 -0.55 8.53 8.97 1a9xB1 ASN 1853 HA 0.08 0.28 1.08 -0.75 4.76 5.45 1a9xB1 ASN 1853 HB2 0.07 0.00 0.10 -0.04 2.88 3.01 1a9xB1 ASN 1853 HB3 0.07 -0.05 0.01 -0.04 2.79 2.78 1a9xB1 ASN 1853 HD21 -0.03 0.04 -0.03 -0.04 7.03 6.97 1a9xB1 ASN 1853 HD22 0.02 -0.09 0.00 -0.04 7.74 7.63 1a9xB1 PRO 1854 HA 0.13 -0.01 0.18 -0.51 4.44 4.22 1a9xB1 PRO 1854 HB2 0.22 0.05 -0.18 -0.04 2.28 2.33 1a9xB1 PRO 1854 HB3 -0.02 0.24 -0.07 -0.04 2.02 2.12 1a9xB1 PRO 1854 HG2 -0.16 0.06 -0.03 -0.04 2.03 1.85 1a9xB1 PRO 1854 HG3 -0.00 0.03 -0.04 -0.04 2.03 1.98 1a9xB1 PRO 1854 HD2 0.08 0.08 0.17 -0.04 3.68 3.97 1a9xB1 PRO 1854 HD3 0.37 0.36 -0.19 -0.04 3.65 4.15 1a9xB1 GLU 1855 H 0.24 0.08 -0.37 -0.55 8.60 8.01 1a9xB1 GLU 1855 HA 0.11 0.10 0.37 -0.75 4.29 4.12 1a9xB1 GLU 1855 HB2 0.03 0.04 -0.32 -0.04 2.09 1.81 1a9xB1 GLU 1855 HB3 0.27 -0.04 -0.10 -0.04 1.99 2.09 1a9xB1 GLU 1855 HG2 0.07 0.31 -0.65 -0.04 2.34 2.03 1a9xB1 GLU 1855 HG3 0.05 -0.19 -0.22 -0.04 2.34 1.94 1a9xB1 ALA 1856 H 0.12 0.39 -0.48 -0.55 8.40 7.89 1a9xB1 ALA 1856 HA 0.10 0.03 0.19 -0.75 4.34 3.91 1a9xB1 ALA 1856 HB3 0.14 0.02 -0.28 -0.04 1.41 1.25 1a9xB1 SER 1857 H 0.09 0.09 -0.07 -0.55 8.46 8.03 1a9xB1 SER 1857 HA 0.02 -0.11 0.33 -0.75 4.49 3.98 1a9xB1 SER 1857 HB2 0.02 0.12 -0.32 -0.04 3.95 3.73 1a9xB1 SER 1857 HB3 0.02 -0.00 0.23 -0.04 3.93 4.13 1a9xB1 PRO 1858 HA 0.02 0.01 0.32 -0.51 4.44 4.28 1a9xB1 PRO 1858 HB2 0.03 0.01 -0.12 -0.04 2.28 2.16 1a9xB1 PRO 1858 HB3 -0.02 -0.11 0.06 -0.04 2.02 1.91 1a9xB1 PRO 1858 HG2 0.07 -0.02 -0.04 -0.04 2.03 2.00 1a9xB1 PRO 1858 HG3 0.04 0.16 0.08 -0.04 2.03 2.26 1a9xB1 PRO 1858 HD2 0.09 0.12 0.04 -0.04 3.68 3.88 1a9xB1 PRO 1858 HD3 0.05 0.09 0.15 -0.04 3.65 3.90 1a9xB1 GLY 1859 H 0.04 0.10 0.09 -0.55 8.43 8.11 1a9xB1 GLY 1859 HA2 0.05 -0.00 0.33 -0.51 4.01 3.88 1a9xB1 GLY 1859 HA3 0.08 0.28 0.99 -0.51 4.01 4.86 1a9xB1 PRO 1860 HA -0.03 0.03 0.43 -0.51 4.44 4.36 1a9xB1 PRO 1860 HB2 0.06 0.07 0.02 -0.04 2.28 2.39 1a9xB1 PRO 1860 HB3 0.02 0.02 0.11 -0.04 2.02 2.14 1a9xB1 PRO 1860 HG2 0.06 -0.03 -0.45 -0.04 2.03 1.57 1a9xB1 PRO 1860 HG3 0.04 0.16 0.03 -0.04 2.03 2.22 1a9xB1 PRO 1860 HD2 0.08 0.06 0.07 -0.04 3.68 3.85 1a9xB1 PRO 1860 HD3 0.06 0.15 0.24 -0.04 3.65 4.05 1a9xB1 HIS 1861 H 0.04 0.15 0.19 -0.55 8.41 8.24 1a9xB1 HIS 1861 HA 0.06 0.26 0.66 -0.75 4.63 4.85 1a9xB1 HIS 1861 HB2 0.04 -0.02 0.10 -0.04 3.26 3.34 1a9xB1 HIS 1861 HB3 0.05 0.04 0.16 -0.04 3.20 3.40 1a9xB1 HIS 1861 HD2 0.05 0.14 -0.38 -0.04 6.97 6.74 1a9xB1 HIS 1861 HE1 0.09 -0.01 -0.00 -0.04 7.75 7.78 1a9xB1 ASP 1862 H 0.10 0.03 -0.34 -0.55 8.40 7.64 1a9xB1 ASP 1862 HA 0.07 0.07 0.37 -0.75 4.63 4.39 1a9xB1 ASP 1862 HB2 0.06 0.42 0.12 -0.04 2.71 3.27 1a9xB1 ASP 1862 HB3 0.04 -0.02 0.05 -0.04 2.70 2.72 1a9xB1 ALA 1863 H 0.07 0.17 -0.24 -0.55 8.40 7.86 1a9xB1 ALA 1863 HA -0.07 0.19 0.74 -0.75 4.34 4.45 1a9xB1 ALA 1863 HB3 -0.17 -0.00 -0.03 -0.04 1.41 1.17 1a9xB1 ALA 1864 H 0.08 0.44 -0.27 -0.55 8.40 8.11 1a9xB1 ALA 1864 HA 0.28 0.05 0.33 -0.75 4.34 4.25 1a9xB1 ALA 1864 HB3 0.06 0.02 0.07 -0.04 1.41 1.52 1a9xB1 PRO 1865 HA 0.09 0.04 0.41 -0.51 4.44 4.47 1a9xB1 PRO 1865 HB2 0.00 0.03 -0.09 -0.04 2.28 2.18 1a9xB1 PRO 1865 HB3 0.02 0.03 0.05 -0.04 2.02 2.09 1a9xB1 PRO 1865 HG2 0.02 0.12 0.02 -0.04 2.03 2.14 1a9xB1 PRO 1865 HG3 0.03 0.03 0.01 -0.04 2.03 2.06 1a9xB1 PRO 1865 HD2 0.04 0.14 -0.23 -0.04 3.68 3.59 1a9xB1 PRO 1865 HD3 0.06 0.11 -0.03 -0.04 3.65 3.76 1a9xB1 LEU 1866 H -0.02 0.54 -0.36 -0.55 8.37 7.98 1a9xB1 LEU 1866 HA -0.01 0.04 0.38 -0.75 4.35 4.00 1a9xB1 LEU 1866 HB2 -0.17 0.11 0.07 -0.04 1.64 1.61 1a9xB1 LEU 1866 HB3 -0.03 -0.00 -0.05 -0.04 1.64 1.52 1a9xB1 LEU 1866 HG -0.09 -0.01 -0.03 -0.04 1.64 1.47 1a9xB1 LEU 1866 HD13 -0.74 0.00 -0.01 -0.04 0.93 0.14 1a9xB1 LEU 1866 HD23 -0.10 -0.01 -0.08 -0.04 0.89 0.66 1a9xB1 PHE 1867 H 0.23 0.47 -0.26 -0.55 8.34 8.22 1a9xB1 PHE 1867 HA 0.10 0.02 0.25 -0.75 4.62 4.24 1a9xB1 PHE 1867 HB2 0.07 0.26 0.09 -0.04 3.15 3.53 1a9xB1 PHE 1867 HB3 0.10 0.02 -0.12 -0.04 3.06 3.02 1a9xB1 PHE 1867 HD2 0.11 0.10 -0.03 -0.04 7.28 7.42 1a9xB1 PHE 1867 HE2 -0.10 -0.05 -0.30 -0.04 7.38 6.89 1a9xB1 PHE 1867 HZ -0.06 -0.11 -0.08 -0.04 7.32 7.03 1a9xB1 ASP 1868 H 0.17 0.24 -0.26 -0.55 8.40 8.00 1a9xB1 ASP 1868 HA 0.12 0.07 0.50 -0.75 4.63 4.57 1a9xB1 ASP 1868 HB2 0.06 0.08 0.09 -0.04 2.71 2.90 1a9xB1 ASP 1868 HB3 0.05 -0.01 0.07 -0.04 2.70 2.78 1a9xB1 HIS 1869 H 0.08 0.38 -0.29 -0.55 8.41 8.04 1a9xB1 HIS 1869 HA -0.12 0.02 0.35 -0.75 4.63 4.13 1a9xB1 HIS 1869 HB2 -0.23 -0.04 0.08 -0.04 3.26 3.03 1a9xB1 HIS 1869 HB3 -0.41 0.17 0.04 -0.04 3.20 2.96 1a9xB1 HIS 1869 HD2 -1.82 -0.03 -0.09 -0.04 6.97 4.99 1a9xB1 HIS 1869 HE1 -0.10 0.03 -0.04 -0.04 7.75 7.60 1a9xB1 PHE 1870 H 0.11 0.33 -0.34 -0.55 8.34 7.88 1a9xB1 PHE 1870 HA -0.11 0.07 0.44 -0.75 4.62 4.26 1a9xB1 PHE 1870 HB2 -0.39 -0.01 0.03 -0.04 3.15 2.74 1a9xB1 PHE 1870 HB3 -0.01 0.15 0.10 -0.04 3.06 3.25 1a9xB1 PHE 1870 HD2 0.15 0.03 -0.14 -0.04 7.28 7.28 1a9xB1 PHE 1870 HE2 0.08 0.01 -0.31 -0.04 7.38 7.12 1a9xB1 PHE 1870 HZ 0.08 -0.07 -0.43 -0.04 7.32 6.86 1a9xB1 ILE 1871 H 0.05 0.42 -0.11 -0.55 8.25 8.06 1a9xB1 ILE 1871 HA -0.44 0.03 0.36 -0.75 4.18 3.37 1a9xB1 ILE 1871 HB -0.04 0.09 0.15 -0.04 1.89 2.06 1a9xB1 ILE 1871 HG12 0.11 0.15 0.08 -0.04 1.49 1.79 1a9xB1 ILE 1871 HG13 0.08 0.03 0.05 -0.04 1.21 1.33 1a9xB1 ILE 1871 HG23 -0.22 -0.00 -0.05 -0.04 0.93 0.61 1a9xB1 ILE 1871 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.73 1a9xB1 GLU 1872 H -0.07 0.50 -0.27 -0.55 8.60 8.21 1a9xB1 GLU 1872 HA -0.06 -0.02 0.34 -0.75 4.29 3.80 1a9xB1 GLU 1872 HB2 0.01 0.09 0.23 -0.04 2.09 2.38 1a9xB1 GLU 1872 HB3 0.01 0.01 -0.03 -0.04 1.99 1.95 1a9xB1 GLU 1872 HG2 0.01 -0.03 0.03 -0.04 2.34 2.30 1a9xB1 GLU 1872 HG3 0.01 0.02 0.01 -0.04 2.34 2.35 1a9xB1 LEU 1873 H -0.20 0.58 -0.15 -0.55 8.37 8.05 1a9xB1 LEU 1873 HA -0.09 -0.01 0.44 -0.75 4.35 3.93 1a9xB1 LEU 1873 HB2 -0.22 0.18 0.25 -0.04 1.64 1.81 1a9xB1 LEU 1873 HB3 -0.13 0.01 0.06 -0.04 1.64 1.53 1a9xB1 LEU 1873 HG -0.65 0.14 0.07 -0.04 1.64 1.15 1a9xB1 LEU 1873 HD13 -0.13 -0.01 -0.07 -0.04 0.93 0.68 1a9xB1 LEU 1873 HD23 -0.05 -0.02 0.02 -0.04 0.89 0.81 1a9xB1 ILE 1874 H -0.36 0.56 -0.17 -0.55 8.25 7.72 1a9xB1 ILE 1874 HA -0.24 0.15 0.47 -0.75 4.18 3.80 1a9xB1 ILE 1874 HB -0.63 0.09 0.22 -0.04 1.89 1.53 1a9xB1 ILE 1874 HG12 -0.55 0.11 -0.16 -0.04 1.49 0.84 1a9xB1 ILE 1874 HG13 -0.94 0.10 -0.01 -0.04 1.21 0.33 1a9xB1 ILE 1874 HG23 -0.45 -0.02 -0.23 -0.04 0.93 0.19 1a9xB1 ILE 1874 HD13 -0.86 -0.07 -0.23 -0.04 0.88 -0.32 1a9xB1 GLU 1875 H -0.26 0.78 -0.01 -0.55 8.60 8.56 1a9xB1 GLU 1875 HA -0.02 0.03 0.48 -0.75 4.29 4.03 1a9xB1 GLU 1875 HB2 -0.06 0.08 0.11 -0.04 2.09 2.18 1a9xB1 GLU 1875 HB3 0.03 -0.07 0.05 -0.04 1.99 1.95 1a9xB1 GLU 1875 HG2 0.16 -0.03 0.02 -0.04 2.34 2.44 1a9xB1 GLU 1875 HG3 -0.43 0.14 0.04 -0.04 2.34 2.05 1a9xB1 GLN 1876 H -0.05 0.51 -0.27 -0.55 8.47 8.12 1a9xB1 GLN 1876 HA 0.01 -0.02 0.50 -0.75 4.36 4.09 1a9xB1 GLN 1876 HB2 -0.00 -0.09 0.11 -0.04 2.15 2.12 1a9xB1 GLN 1876 HB3 -0.01 0.14 0.24 -0.04 2.02 2.35 1a9xB1 GLN 1876 HG2 0.05 0.11 -0.24 -0.04 2.40 2.27 1a9xB1 GLN 1876 HG3 0.02 -0.08 -0.14 -0.04 2.39 2.14 1a9xB1 GLN 1876 HE21 0.02 -0.05 -0.03 -0.04 6.97 6.87 1a9xB1 GLN 1876 HE22 0.02 0.06 0.01 -0.04 7.69 7.73 1a9xB1 TYR 1877 H 0.10 0.61 -0.04 -0.55 8.29 8.41 1a9xB1 TYR 1877 HA -0.02 0.00 0.52 -0.75 4.56 4.31 1a9xB1 TYR 1877 HB2 -0.05 0.03 0.25 -0.04 3.06 3.25 1a9xB1 TYR 1877 HB3 -0.07 0.20 0.31 -0.04 2.98 3.38 1a9xB1 TYR 1877 HD2 -0.02 0.07 0.06 -0.04 7.15 7.22 1a9xB1 TYR 1877 HE2 0.01 -0.08 -0.12 -0.04 6.85 6.62 1a9xB1 ARG 1878 H 0.07 0.33 -0.44 -0.55 8.46 7.86 1a9xB1 ARG 1878 HA -0.09 0.08 0.50 -0.75 4.34 4.07 1a9xB1 ARG 1878 HB2 0.07 0.12 0.19 -0.04 1.90 2.24 1a9xB1 ARG 1878 HB3 0.07 -0.09 0.04 -0.04 1.80 1.78 1a9xB1 ARG 1878 HG2 0.13 -0.03 0.05 -0.04 1.67 1.78 1a9xB1 ARG 1878 HG3 0.18 0.15 0.08 -0.04 1.67 2.04 1a9xB1 ARG 1878 HD2 0.30 -0.09 -0.02 -0.04 3.22 3.36 1a9xB1 ARG 1878 HD3 0.21 -0.03 -0.06 -0.04 3.22 3.30 1a9xB1 LYS 1879 H -0.01 0.40 -0.18 -0.55 8.42 8.08 1a9xB1 LYS 1879 HA -0.01 -0.03 0.43 -0.75 4.32 3.96 1a9xB1 LYS 1879 HB2 -0.01 0.31 0.21 -0.04 1.87 2.34 1a9xB1 LYS 1879 HB3 -0.01 -0.09 -0.03 -0.04 1.79 1.63 1a9xB1 LYS 1879 HG2 0.01 -0.07 0.08 -0.04 1.46 1.43 1a9xB1 LYS 1879 HG3 0.01 0.11 0.06 -0.04 1.46 1.61 1a9xB1 LYS 1879 HD2 0.01 -0.06 -0.00 -0.04 1.69 1.60 1a9xB1 LYS 1879 HD3 0.00 0.03 0.04 -0.04 1.68 1.71 1a9xB1 LYS 1879 HE2 -0.00 0.00 0.03 -0.04 2.99 2.98 1a9xB1 LYS 1879 HE3 0.00 -0.06 0.01 -0.04 2.99 2.90 1a9xB1 THR 1880 H -0.09 0.30 -0.74 -0.55 8.28 7.20 1a9xB1 THR 1880 HA -0.06 0.01 0.35 -0.75 4.39 3.93 1a9xB1 THR 1880 HB -0.23 0.39 0.15 -0.04 4.32 4.59 1a9xB1 THR 1880 HG23 -0.09 -0.04 0.05 -0.04 1.22 1.10