============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. PHE 6 1.000 10.349 70.224 24.165 -99.200 -91.000 HIS 16 0.900 26.010 65.084 23.029 -99.200 -91.000 HIS 21 0.900 30.336 70.289 33.158 -99.200 -91.000 TRP 22 1.040 30.450 60.135 33.273 -99.200 -91.000 TRP6 22 1.020 31.266 58.687 31.589 -99.200 -91.000 PHE 34 1.000 27.546 58.463 53.733 -99.200 -91.000 PHE 56 1.000 10.242 75.419 21.540 -99.200 -91.000 PHE 57 1.000 5.524 71.727 25.029 -99.200 -91.000 PHE 69 1.000 10.588 70.282 44.758 -99.200 -91.000 TRP 76 1.040 6.043 69.598 30.379 -99.200 -91.000 TRP6 76 1.020 6.836 68.518 28.430 -99.200 -91.000 PHE 87 1.000 27.572 63.993 35.737 -99.200 -91.000 HIS 89 0.900 32.606 57.897 43.523 -99.200 -91.000 PHE 94 1.000 25.935 59.938 33.217 -99.200 -91.000 TYR 100 0.840 2.259 66.973 28.995 -99.200 -91.000 HIS 112 0.900 20.313 60.411 25.883 -99.200 -91.000 TYR 121 0.840 11.747 56.571 22.141 -99.200 -91.000 PHE 129 1.000 8.757 53.011 19.033 -99.200 -91.000 PHE 130 1.000 17.917 50.848 24.014 -99.200 -91.000 TYR 153 0.840 16.439 51.030 47.752 -99.200 -91.000 PHE 156 1.000 13.397 46.258 49.795 -99.200 -91.000 PHE 160 1.000 15.058 42.197 45.930 -99.200 -91.000 TYR 183 0.840 19.338 49.058 31.153 -99.200 -91.000 PHE 191 1.000 13.453 40.267 39.933 -99.200 -91.000 PHE 192 1.000 14.774 49.563 39.722 -99.200 -91.000 TRP 195 1.040 11.787 50.727 51.498 -99.200 -91.000 TRP6 195 1.020 13.587 50.867 53.025 -99.200 -91.000 TRP 200 1.040 12.863 63.272 41.612 -99.200 -91.000 TRP6 200 1.020 11.871 64.726 43.197 -99.200 -91.000 PHE 219 1.000 8.196 47.969 48.128 -99.200 -91.000 PHE 227 1.000 2.089 62.629 41.492 -99.200 -91.000 PHE 231 1.000 6.452 53.706 42.149 -99.200 -91.000 PHE 233 1.000 9.365 50.482 38.071 -99.200 -91.000 HIS 239 0.900 4.584 42.845 39.759 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2p3nD1 MET 1501 HA -0.02 0.06 0.19 -0.75 4.52 4.00 2p3nD1 MET 1501 HB2 0.01 0.07 -0.07 -0.04 2.15 2.12 2p3nD1 MET 1501 HB3 0.01 0.09 0.04 -0.04 2.03 2.13 2p3nD1 MET 1501 HG2 0.02 -0.08 0.10 -0.04 2.63 2.63 2p3nD1 MET 1501 HG3 0.03 -0.06 0.06 -0.04 2.56 2.54 2p3nD1 MET 1501 HE3 0.02 0.01 -0.01 -0.04 2.10 2.08 2p3nD1 ASP 1502 H 0.04 0.08 0.13 -0.55 8.40 8.10 2p3nD1 ASP 1502 HA 0.03 0.19 0.68 -0.75 4.63 4.77 2p3nD1 ASP 1502 HB2 0.04 0.05 0.10 -0.04 2.71 2.85 2p3nD1 ASP 1502 HB3 0.07 -0.10 0.18 -0.04 2.70 2.81 2p3nD1 ARG 1503 H 0.06 0.07 0.14 -0.55 8.46 8.18 2p3nD1 ARG 1503 HA 0.22 0.13 0.34 -0.75 4.34 4.28 2p3nD1 ARG 1503 HB2 -0.02 0.02 0.09 -0.04 1.90 1.95 2p3nD1 ARG 1503 HB3 -0.14 0.01 -0.04 -0.04 1.80 1.59 2p3nD1 ARG 1503 HG2 -0.25 0.06 -0.03 -0.04 1.67 1.41 2p3nD1 ARG 1503 HG3 0.02 -0.04 0.05 -0.04 1.67 1.66 2p3nD1 ARG 1503 HD2 -0.07 0.02 0.01 -0.04 3.22 3.14 2p3nD1 ARG 1503 HD3 -0.85 -0.02 -0.03 -0.04 3.22 2.27 2p3nD1 LEU 1504 H 0.04 0.32 -0.15 -0.55 8.37 8.03 2p3nD1 LEU 1504 HA 0.04 0.03 0.31 -0.75 4.35 3.97 2p3nD1 LEU 1504 HB2 0.01 0.01 0.04 -0.04 1.64 1.66 2p3nD1 LEU 1504 HB3 -0.03 0.14 0.02 -0.04 1.64 1.72 2p3nD1 LEU 1504 HG -0.24 -0.00 -0.29 -0.04 1.64 1.07 2p3nD1 LEU 1504 HD13 0.01 -0.02 -0.11 -0.04 0.93 0.76 2p3nD1 LEU 1504 HD23 -0.00 0.02 -0.09 -0.04 0.89 0.77 2p3nD1 ASP 1505 H -0.00 0.22 -0.45 -0.55 8.40 7.62 2p3nD1 ASP 1505 HA -0.12 0.03 0.29 -0.75 4.63 4.08 2p3nD1 ASP 1505 HB2 -0.03 0.17 0.06 -0.04 2.71 2.86 2p3nD1 ASP 1505 HB3 0.01 0.08 -0.02 -0.04 2.70 2.73 2p3nD1 PHE 1506 H 0.19 0.46 -0.33 -0.55 8.34 8.10 2p3nD1 PHE 1506 HA -0.09 0.02 0.36 -0.75 4.62 4.16 2p3nD1 PHE 1506 HB2 -0.04 0.05 0.05 -0.04 3.15 3.17 2p3nD1 PHE 1506 HB3 0.11 0.07 0.11 -0.04 3.06 3.31 2p3nD1 PHE 1506 HD2 -0.10 0.04 -0.13 -0.04 7.28 7.05 2p3nD1 PHE 1506 HE2 -0.29 0.00 -0.14 -0.04 7.38 6.90 2p3nD1 PHE 1506 HZ -0.05 -0.05 -0.40 -0.04 7.32 6.78 2p3nD1 SER 1507 H 0.21 0.49 -0.38 -0.55 8.46 8.24 2p3nD1 SER 1507 HA -0.09 -0.01 0.36 -0.75 4.49 3.99 2p3nD1 SER 1507 HB2 0.08 0.15 0.08 -0.04 3.95 4.22 2p3nD1 SER 1507 HB3 0.10 -0.10 -0.10 -0.04 3.93 3.79 2p3nD1 ILE 1508 H -0.11 0.62 -0.13 -0.55 8.25 8.08 2p3nD1 ILE 1508 HA -0.16 -0.01 0.37 -0.75 4.18 3.62 2p3nD1 ILE 1508 HB -0.22 0.11 0.09 -0.04 1.89 1.83 2p3nD1 ILE 1508 HG12 -0.42 -0.06 -0.10 -0.04 1.49 0.88 2p3nD1 ILE 1508 HG13 -0.32 0.11 -0.05 -0.04 1.21 0.92 2p3nD1 ILE 1508 HG23 -0.20 -0.01 -0.23 -0.04 0.93 0.46 2p3nD1 ILE 1508 HD13 -0.98 -0.02 -0.17 -0.04 0.88 -0.32 2p3nD1 LYS 1509 H -0.17 0.60 -0.17 -0.55 8.42 8.12 2p3nD1 LYS 1509 HA -0.16 0.06 0.49 -0.75 4.32 3.96 2p3nD1 LYS 1509 HB2 -0.18 0.08 0.07 -0.04 1.87 1.80 2p3nD1 LYS 1509 HB3 -0.12 -0.03 -0.01 -0.04 1.79 1.59 2p3nD1 LYS 1509 HG2 -0.10 -0.04 -0.04 -0.04 1.46 1.25 2p3nD1 LYS 1509 HG3 -0.11 0.20 0.04 -0.04 1.46 1.54 2p3nD1 LYS 1509 HD2 -0.08 0.00 -0.11 -0.04 1.69 1.47 2p3nD1 LYS 1509 HD3 -0.07 -0.02 -0.04 -0.04 1.68 1.50 2p3nD1 LYS 1509 HE2 -0.06 -0.01 -0.05 -0.04 2.99 2.84 2p3nD1 LYS 1509 HE3 -0.07 -0.01 -0.06 -0.04 2.99 2.81 2p3nD1 LEU 1510 H -0.33 0.53 -0.15 -0.55 8.37 7.87 2p3nD1 LEU 1510 HA -0.23 0.04 0.43 -0.75 4.35 3.83 2p3nD1 LEU 1510 HB2 -0.73 0.12 0.12 -0.04 1.64 1.10 2p3nD1 LEU 1510 HB3 -0.38 0.04 0.15 -0.04 1.64 1.41 2p3nD1 LEU 1510 HG -0.19 -0.07 -0.22 -0.04 1.64 1.13 2p3nD1 LEU 1510 HD13 -0.19 0.01 0.04 -0.04 0.93 0.76 2p3nD1 LEU 1510 HD23 -0.32 -0.00 -0.02 -0.04 0.89 0.50 2p3nD1 LEU 1511 H -0.19 0.56 -0.16 -0.55 8.37 8.04 2p3nD1 LEU 1511 HA -0.10 -0.01 0.34 -0.75 4.35 3.82 2p3nD1 LEU 1511 HB2 -0.16 0.14 0.03 -0.04 1.64 1.60 2p3nD1 LEU 1511 HB3 -0.05 -0.07 -0.05 -0.04 1.64 1.42 2p3nD1 LEU 1511 HG -0.06 0.28 0.00 -0.04 1.64 1.82 2p3nD1 LEU 1511 HD13 0.02 -0.04 -0.25 -0.04 0.93 0.62 2p3nD1 LEU 1511 HD23 -0.04 -0.04 -0.12 -0.04 0.89 0.65 2p3nD1 ARG 1512 H -0.30 0.42 -0.36 -0.55 8.46 7.67 2p3nD1 ARG 1512 HA -0.76 0.01 0.41 -0.75 4.34 3.25 2p3nD1 ARG 1512 HB2 -0.23 0.11 0.13 -0.04 1.90 1.87 2p3nD1 ARG 1512 HB3 -0.19 -0.01 -0.02 -0.04 1.80 1.54 2p3nD1 ARG 1512 HG2 -0.62 -0.05 -0.04 -0.04 1.67 0.92 2p3nD1 ARG 1512 HG3 -0.64 0.01 -0.01 -0.04 1.67 1.00 2p3nD1 ARG 1512 HD2 -0.16 0.05 -0.09 -0.04 3.22 2.98 2p3nD1 ARG 1512 HD3 -0.09 -0.00 -0.04 -0.04 3.22 3.04 2p3nD1 LYS 1513 H -0.14 0.48 -0.29 -0.55 8.42 7.91 2p3nD1 LYS 1513 HA 0.09 0.03 0.45 -0.75 4.32 4.13 2p3nD1 LYS 1513 HB2 -0.05 0.06 0.13 -0.04 1.87 1.97 2p3nD1 LYS 1513 HB3 -0.08 0.15 0.26 -0.04 1.79 2.08 2p3nD1 LYS 1513 HG2 -0.00 -0.04 -0.21 -0.04 1.46 1.17 2p3nD1 LYS 1513 HG3 0.02 -0.04 0.01 -0.04 1.46 1.41 2p3nD1 LYS 1513 HD2 -0.04 0.01 -0.01 -0.04 1.69 1.61 2p3nD1 LYS 1513 HD3 -0.05 -0.00 -0.00 -0.04 1.68 1.59 2p3nD1 LYS 1513 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 2p3nD1 LYS 1513 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.92 2p3nD1 VAL 1514 H -0.08 0.77 0.07 -0.55 8.24 8.46 2p3nD1 VAL 1514 HA -0.00 -0.01 0.40 -0.75 4.13 3.76 2p3nD1 VAL 1514 HB -0.05 0.06 0.07 -0.04 2.12 2.16 2p3nD1 VAL 1514 HG13 -0.03 -0.03 -0.01 -0.04 0.97 0.87 2p3nD1 VAL 1514 HG23 -0.06 0.06 -0.03 -0.04 0.95 0.87 2p3nD1 GLY 1515 H -0.08 0.43 -0.63 -0.55 8.43 7.60 2p3nD1 GLY 1515 HA2 0.02 -0.07 0.36 -0.51 4.01 3.82 2p3nD1 GLY 1515 HA3 -0.03 0.11 0.30 -0.51 4.01 3.87 2p3nD1 HIS 1516 H -0.10 0.49 -0.23 -0.55 8.41 8.02 2p3nD1 HIS 1516 HA 0.08 0.02 0.46 -0.75 4.63 4.44 2p3nD1 HIS 1516 HB2 0.03 0.13 0.11 -0.04 3.26 3.49 2p3nD1 HIS 1516 HB3 0.04 -0.04 0.03 -0.04 3.20 3.20 2p3nD1 HIS 1516 HD2 -0.00 0.01 0.09 -0.04 6.97 7.02 2p3nD1 HIS 1516 HE1 0.04 0.00 -0.01 -0.04 7.75 7.74 2p3nD1 LEU 1517 H 0.11 0.35 -0.21 -0.55 8.37 8.07 2p3nD1 LEU 1517 HA 0.14 0.03 0.40 -0.75 4.35 4.17 2p3nD1 LEU 1517 HB2 0.08 -0.00 0.11 -0.04 1.64 1.78 2p3nD1 LEU 1517 HB3 0.07 0.25 0.20 -0.04 1.64 2.12 2p3nD1 LEU 1517 HG 0.13 -0.04 -0.29 -0.04 1.64 1.40 2p3nD1 LEU 1517 HD13 0.14 -0.01 -0.01 -0.04 0.93 1.02 2p3nD1 LEU 1517 HD23 0.01 -0.02 -0.13 -0.04 0.89 0.71 2p3nD1 LEU 1518 H 0.11 0.44 -0.23 -0.55 8.37 8.15 2p3nD1 LEU 1518 HA 0.24 -0.06 0.34 -0.75 4.35 4.11 2p3nD1 LEU 1518 HB2 0.09 0.21 0.17 -0.04 1.64 2.08 2p3nD1 LEU 1518 HB3 0.28 -0.00 -0.05 -0.04 1.64 1.83 2p3nD1 LEU 1518 HG -0.67 -0.09 -0.05 -0.04 1.64 0.78 2p3nD1 LEU 1518 HD13 -0.15 -0.01 -0.08 -0.04 0.93 0.65 2p3nD1 LEU 1518 HD23 0.02 0.01 -0.03 -0.04 0.89 0.86 2p3nD1 MET 1519 H 0.20 0.36 -0.18 -0.55 8.47 8.31 2p3nD1 MET 1519 HA 0.38 -0.01 0.36 -0.75 4.52 4.50 2p3nD1 MET 1519 HB2 0.21 0.12 0.11 -0.04 2.15 2.55 2p3nD1 MET 1519 HB3 0.23 0.01 0.02 -0.04 2.03 2.25 2p3nD1 MET 1519 HG2 0.08 0.16 -0.02 -0.04 2.63 2.81 2p3nD1 MET 1519 HG3 0.12 0.02 -0.08 -0.04 2.56 2.59 2p3nD1 MET 1519 HE3 0.11 0.03 -0.02 -0.04 2.10 2.18 2p3nD1 ILE 1520 H 0.15 0.36 -0.47 -0.55 8.25 7.74 2p3nD1 ILE 1520 HA -0.01 0.05 0.46 -0.75 4.18 3.93 2p3nD1 ILE 1520 HB -0.20 0.23 0.16 -0.04 1.89 2.03 2p3nD1 ILE 1520 HG12 -0.01 -0.05 0.03 -0.04 1.49 1.42 2p3nD1 ILE 1520 HG13 0.06 0.24 0.09 -0.04 1.21 1.57 2p3nD1 ILE 1520 HG23 -0.48 -0.03 -0.12 -0.04 0.93 0.26 2p3nD1 ILE 1520 HD13 0.04 -0.04 0.01 -0.04 0.88 0.85 2p3nD1 HIS 1521 H 0.21 0.29 -0.18 -0.55 8.41 8.18 2p3nD1 HIS 1521 HA 0.04 0.22 0.72 -0.75 4.63 4.86 2p3nD1 HIS 1521 HB2 0.34 -0.01 -0.04 -0.04 3.26 3.51 2p3nD1 HIS 1521 HB3 0.10 -0.08 0.01 -0.04 3.20 3.18 2p3nD1 HIS 1521 HD2 0.05 0.05 -0.02 -0.04 6.97 7.00 2p3nD1 HIS 1521 HE1 0.06 -0.01 -0.02 -0.04 7.75 7.73 2p3nD1 TRP 1522 H 0.30 0.22 -0.27 -0.55 7.97 7.67 2p3nD1 TRP 1522 HA -1.27 -0.08 0.39 -0.75 4.62 2.90 2p3nD1 TRP 1522 HB2 0.14 -0.02 0.02 -0.04 3.23 3.32 2p3nD1 TRP 1522 HB3 -0.01 0.12 0.10 -0.04 3.23 3.40 2p3nD1 TRP 1522 HD1 -0.79 0.00 0.08 -0.04 7.22 6.48 2p3nD1 TRP 1522 HE1 0.08 0.18 -0.49 -0.04 10.20 9.93 2p3nD1 TRP 1522 HE3 0.10 0.05 -0.01 -0.04 7.59 7.69 2p3nD1 TRP 1522 HZ2 0.16 -0.09 -0.58 -0.04 7.44 6.89 2p3nD1 TRP 1522 HZ3 0.08 0.00 -0.01 -0.04 7.13 7.16 2p3nD1 TRP 1522 HH2 0.08 -0.01 -0.04 -0.04 7.19 7.18 2p3nD1 GLY 1523 H -0.68 0.33 0.27 -0.55 8.43 7.79 2p3nD1 GLY 1523 HA2 -0.39 0.21 0.24 -0.51 4.01 3.56 2p3nD1 GLY 1523 HA3 -0.56 0.06 0.40 -0.51 4.01 3.40 2p3nD1 ARG 1524 H -0.22 0.56 -0.66 -0.55 8.46 7.59 2p3nD1 ARG 1524 HA -0.12 0.19 0.86 -0.75 4.34 4.52 2p3nD1 ARG 1524 HB2 -0.05 0.03 0.04 -0.04 1.90 1.88 2p3nD1 ARG 1524 HB3 -0.04 -0.11 0.14 -0.04 1.80 1.75 2p3nD1 ARG 1524 HG2 -0.11 -0.01 -0.12 -0.04 1.67 1.39 2p3nD1 ARG 1524 HG3 -0.16 0.14 -0.38 -0.04 1.67 1.23 2p3nD1 ARG 1524 HD2 -0.06 0.12 -0.02 -0.04 3.22 3.22 2p3nD1 ARG 1524 HD3 -0.06 -0.10 0.00 -0.04 3.22 3.02 2p3nD1 VAL 1525 H -0.13 0.28 -0.20 -0.55 8.24 7.64 2p3nD1 VAL 1525 HA 0.02 0.06 0.78 -0.75 4.13 4.23 2p3nD1 VAL 1525 HB -0.05 0.06 0.08 -0.04 2.12 2.18 2p3nD1 VAL 1525 HG13 0.04 -0.06 -0.20 -0.04 0.97 0.71 2p3nD1 VAL 1525 HG23 0.00 0.01 -0.09 -0.04 0.95 0.83 2p3nD1 ASP 1526 H 0.00 0.14 0.11 -0.55 8.40 8.10 2p3nD1 ASP 1526 HA -0.03 0.18 0.46 -0.75 4.63 4.49 2p3nD1 ASP 1526 HB2 -0.01 0.01 -0.01 -0.04 2.71 2.66 2p3nD1 ASP 1526 HB3 -0.01 0.08 0.06 -0.04 2.70 2.78 2p3nD1 ASN 1527 H -0.00 0.04 0.05 -0.55 8.53 8.08 2p3nD1 ASN 1527 HA -0.00 0.25 1.03 -0.75 4.76 5.28 2p3nD1 ASN 1527 HB2 -0.00 -0.07 0.16 -0.04 2.88 2.92 2p3nD1 ASN 1527 HB3 0.00 0.01 -0.04 -0.04 2.79 2.72 2p3nD1 ASN 1527 HD21 -0.00 0.06 -0.03 -0.04 7.03 7.01 2p3nD1 ASN 1527 HD22 -0.00 -0.05 0.02 -0.04 7.74 7.67 2p3nD1 VAL 1528 H 0.01 0.30 0.13 -0.55 8.24 8.13 2p3nD1 VAL 1528 HA 0.03 0.08 0.92 -0.75 4.13 4.40 2p3nD1 VAL 1528 HB 0.03 0.03 0.14 -0.04 2.12 2.27 2p3nD1 VAL 1528 HG13 0.06 -0.01 -0.18 -0.04 0.97 0.79 2p3nD1 VAL 1528 HG23 0.02 0.02 -0.18 -0.04 0.95 0.77 2p3nD1 GLU 1529 H 0.02 0.32 0.29 -0.55 8.60 8.68 2p3nD1 GLU 1529 HA 0.02 0.13 0.70 -0.75 4.29 4.38 2p3nD1 GLU 1529 HB2 0.01 -0.03 0.04 -0.04 2.09 2.08 2p3nD1 GLU 1529 HB3 0.02 0.06 0.00 -0.04 1.99 2.03 2p3nD1 GLU 1529 HG2 0.01 0.05 -0.06 -0.04 2.34 2.30 2p3nD1 GLU 1529 HG3 0.01 -0.04 -0.10 -0.04 2.34 2.17 2p3nD1 LYS 1530 H 0.03 0.18 0.16 -0.55 8.42 8.24 2p3nD1 LYS 1530 HA 0.05 0.14 0.81 -0.75 4.32 4.56 2p3nD1 LYS 1530 HB2 0.05 -0.13 -0.09 -0.04 1.87 1.66 2p3nD1 LYS 1530 HB3 0.07 0.02 -0.12 -0.04 1.79 1.72 2p3nD1 LYS 1530 HG2 0.04 0.01 0.14 -0.04 1.46 1.62 2p3nD1 LYS 1530 HG3 0.04 0.04 0.13 -0.04 1.46 1.62 2p3nD1 LYS 1530 HD2 0.06 -0.02 -0.01 -0.04 1.69 1.68 2p3nD1 LYS 1530 HD3 0.07 -0.01 -0.02 -0.04 1.68 1.67 2p3nD1 LYS 1530 HE2 0.04 0.02 0.02 -0.04 2.99 3.02 2p3nD1 LYS 1530 HE3 0.04 0.05 0.04 -0.04 2.99 3.07 2p3nD1 LYS 1531 H 0.03 0.54 0.41 -0.55 8.42 8.85 2p3nD1 LYS 1531 HA 0.03 0.13 0.66 -0.75 4.32 4.39 2p3nD1 LYS 1531 HB2 0.03 0.07 0.10 -0.04 1.87 2.03 2p3nD1 LYS 1531 HB3 0.04 -0.01 -0.01 -0.04 1.79 1.78 2p3nD1 LYS 1531 HG2 0.03 0.01 -0.11 -0.04 1.46 1.34 2p3nD1 LYS 1531 HG3 0.03 -0.06 -0.14 -0.04 1.46 1.24 2p3nD1 LYS 1531 HD2 0.02 -0.03 -0.28 -0.04 1.69 1.36 2p3nD1 LYS 1531 HD3 0.04 -0.00 -0.22 -0.04 1.68 1.46 2p3nD1 LYS 1531 HE2 0.07 0.03 -0.06 -0.04 2.99 2.98 2p3nD1 LYS 1531 HE3 0.04 0.01 -0.07 -0.04 2.99 2.93 2p3nD1 THR 1532 H 0.02 0.35 0.18 -0.55 8.28 8.28 2p3nD1 THR 1532 HA 0.02 0.20 0.68 -0.75 4.39 4.54 2p3nD1 THR 1532 HB -0.00 0.00 0.21 -0.04 4.32 4.49 2p3nD1 THR 1532 HG23 0.02 0.00 -0.17 -0.04 1.22 1.03 2p3nD1 GLY 1533 H 0.04 0.13 -0.09 -0.55 8.43 7.95 2p3nD1 GLY 1533 HA2 0.10 0.10 0.33 -0.51 4.01 4.03 2p3nD1 GLY 1533 HA3 -0.00 0.23 0.89 -0.51 4.01 4.62 2p3nD1 PHE 1534 H 0.46 0.23 0.14 -0.55 8.34 8.62 2p3nD1 PHE 1534 HA 0.04 0.09 0.31 -0.75 4.62 4.30 2p3nD1 PHE 1534 HB2 0.04 0.06 0.08 -0.04 3.15 3.29 2p3nD1 PHE 1534 HB3 0.03 0.03 0.12 -0.04 3.06 3.20 2p3nD1 PHE 1534 HD2 0.03 -0.02 -0.02 -0.04 7.28 7.24 2p3nD1 PHE 1534 HE2 0.03 0.03 -0.01 -0.04 7.38 7.39 2p3nD1 PHE 1534 HZ 0.03 0.03 -0.01 -0.04 7.32 7.34 2p3nD1 LYS 1535 H -0.61 0.00 -0.60 -0.55 8.42 6.65 2p3nD1 LYS 1535 HA -0.36 0.10 0.45 -0.75 4.32 3.75 2p3nD1 LYS 1535 HB2 -0.73 -0.03 0.06 -0.04 1.87 1.13 2p3nD1 LYS 1535 HB3 -0.25 0.07 -0.04 -0.04 1.79 1.53 2p3nD1 LYS 1535 HG2 -0.14 -0.01 0.03 -0.04 1.46 1.30 2p3nD1 LYS 1535 HG3 -0.13 -0.01 0.07 -0.04 1.46 1.34 2p3nD1 LYS 1535 HD2 -0.24 0.02 0.05 -0.04 1.69 1.47 2p3nD1 LYS 1535 HD3 -0.29 0.00 0.02 -0.04 1.68 1.37 2p3nD1 LYS 1535 HE2 -0.01 -0.06 0.02 -0.04 2.99 2.90 2p3nD1 LYS 1535 HE3 -0.04 0.04 0.07 -0.04 2.99 3.02 2p3nD1 ASP 1536 H -0.08 0.47 -0.36 -0.55 8.40 7.88 2p3nD1 ASP 1536 HA 0.01 0.10 0.84 -0.75 4.63 4.82 2p3nD1 ASP 1536 HB2 -0.00 0.07 -0.09 -0.04 2.71 2.64 2p3nD1 ASP 1536 HB3 -0.01 -0.05 0.05 -0.04 2.70 2.64 2p3nD1 ILE 1537 H 0.04 0.13 0.10 -0.55 8.25 7.97 2p3nD1 ILE 1537 HA 0.04 0.07 1.16 -0.75 4.18 4.69 2p3nD1 ILE 1537 HB 0.05 0.37 0.14 -0.04 1.89 2.41 2p3nD1 ILE 1537 HG12 0.06 -0.06 -0.42 -0.04 1.49 1.02 2p3nD1 ILE 1537 HG13 0.07 0.05 -0.13 -0.04 1.21 1.16 2p3nD1 ILE 1537 HG23 0.07 0.01 -0.24 -0.04 0.93 0.74 2p3nD1 ILE 1537 HD13 0.08 -0.01 -0.09 -0.04 0.88 0.82 2p3nD1 VAL 1538 H 0.03 0.72 0.36 -0.55 8.24 8.80 2p3nD1 VAL 1538 HA 0.01 0.05 0.70 -0.75 4.13 4.14 2p3nD1 VAL 1538 HB -0.01 0.05 -0.06 -0.04 2.12 2.06 2p3nD1 VAL 1538 HG13 0.00 0.01 -0.14 -0.04 0.97 0.80 2p3nD1 VAL 1538 HG23 -0.04 0.02 0.07 -0.04 0.95 0.96 2p3nD1 THR 1539 H -0.00 0.11 0.28 -0.55 8.28 8.12 2p3nD1 THR 1539 HA 0.01 0.32 0.99 -0.75 4.39 4.96 2p3nD1 THR 1539 HB 0.04 0.12 0.20 -0.04 4.32 4.64 2p3nD1 THR 1539 HG23 0.07 0.04 -0.21 -0.04 1.22 1.08 2p3nD1 GLU 1540 H -0.01 0.36 0.23 -0.55 8.60 8.63 2p3nD1 GLU 1540 HA -0.04 0.10 0.51 -0.75 4.29 4.11 2p3nD1 GLU 1540 HB2 -0.03 0.06 0.17 -0.04 2.09 2.26 2p3nD1 GLU 1540 HB3 -0.05 0.07 0.06 -0.04 1.99 2.02 2p3nD1 GLU 1540 HG2 -0.04 0.08 0.05 -0.04 2.34 2.40 2p3nD1 GLU 1540 HG3 -0.05 -0.06 0.14 -0.04 2.34 2.34 2p3nD1 ILE 1541 H -0.01 0.05 -0.35 -0.55 8.25 7.38 2p3nD1 ILE 1541 HA -0.12 0.20 0.55 -0.75 4.18 4.05 2p3nD1 ILE 1541 HB 0.08 -0.03 -0.04 -0.04 1.89 1.86 2p3nD1 ILE 1541 HG12 0.01 -0.14 0.01 -0.04 1.49 1.33 2p3nD1 ILE 1541 HG13 0.16 0.16 -0.05 -0.04 1.21 1.44 2p3nD1 ILE 1541 HG23 0.02 0.04 -0.08 -0.04 0.93 0.87 2p3nD1 ILE 1541 HD13 -0.54 0.03 -0.11 -0.04 0.88 0.22 2p3nD1 ASP 1542 H -0.06 0.09 -0.17 -0.55 8.40 7.71 2p3nD1 ASP 1542 HA -0.14 0.09 0.35 -0.75 4.63 4.17 2p3nD1 ASP 1542 HB2 -0.07 0.17 0.25 -0.04 2.71 3.02 2p3nD1 ASP 1542 HB3 -0.10 -0.02 0.09 -0.04 2.70 2.63 2p3nD1 ARG 1543 H -0.07 0.30 -0.16 -0.55 8.46 7.98 2p3nD1 ARG 1543 HA -0.08 0.02 0.40 -0.75 4.34 3.93 2p3nD1 ARG 1543 HB2 -0.05 0.09 0.12 -0.04 1.90 2.01 2p3nD1 ARG 1543 HB3 -0.06 0.05 0.03 -0.04 1.80 1.79 2p3nD1 ARG 1543 HG2 -0.07 -0.04 0.04 -0.04 1.67 1.56 2p3nD1 ARG 1543 HG3 -0.05 0.09 0.07 -0.04 1.67 1.73 2p3nD1 ARG 1543 HD2 -0.04 0.01 -0.00 -0.04 3.22 3.15 2p3nD1 ARG 1543 HD3 -0.05 0.06 0.00 -0.04 3.22 3.19 2p3nD1 GLU 1544 H -0.07 0.56 -0.16 -0.55 8.60 8.38 2p3nD1 GLU 1544 HA -0.05 0.04 0.42 -0.75 4.29 3.95 2p3nD1 GLU 1544 HB2 -0.08 0.17 0.21 -0.04 2.09 2.35 2p3nD1 GLU 1544 HB3 -0.08 0.00 0.14 -0.04 1.99 2.02 2p3nD1 GLU 1544 HG2 -0.02 -0.01 -0.07 -0.04 2.34 2.20 2p3nD1 GLU 1544 HG3 -0.03 -0.01 0.05 -0.04 2.34 2.30 2p3nD1 ALA 1545 H -0.07 0.60 -0.23 -0.55 8.40 8.15 2p3nD1 ALA 1545 HA -0.04 0.07 0.52 -0.75 4.34 4.14 2p3nD1 ALA 1545 HB3 -0.08 0.01 0.08 -0.04 1.41 1.38 2p3nD1 GLN 1546 H -0.08 0.60 -0.04 -0.55 8.47 8.41 2p3nD1 GLN 1546 HA -0.07 -0.03 0.43 -0.75 4.36 3.95 2p3nD1 GLN 1546 HB2 -0.10 0.08 0.18 -0.04 2.15 2.27 2p3nD1 GLN 1546 HB3 -0.09 0.13 0.15 -0.04 2.02 2.17 2p3nD1 GLN 1546 HG2 -0.08 -0.00 -0.09 -0.04 2.40 2.19 2p3nD1 GLN 1546 HG3 -0.10 -0.08 0.03 -0.04 2.39 2.20 2p3nD1 GLN 1546 HE21 -0.18 0.17 -0.29 -0.04 6.97 6.63 2p3nD1 GLN 1546 HE22 -0.12 0.06 -0.13 -0.04 7.69 7.46 2p3nD1 ARG 1547 H -0.06 0.68 -0.13 -0.55 8.46 8.39 2p3nD1 ARG 1547 HA -0.05 -0.03 0.35 -0.75 4.34 3.85 2p3nD1 ARG 1547 HB2 -0.05 0.02 0.12 -0.04 1.90 1.95 2p3nD1 ARG 1547 HB3 -0.04 0.18 0.13 -0.04 1.80 2.02 2p3nD1 ARG 1547 HG2 -0.04 -0.07 0.02 -0.04 1.67 1.55 2p3nD1 ARG 1547 HG3 -0.04 -0.01 0.00 -0.04 1.67 1.58 2p3nD1 ARG 1547 HD2 -0.03 0.04 -0.24 -0.04 3.22 2.95 2p3nD1 ARG 1547 HD3 -0.03 -0.02 -0.07 -0.04 3.22 3.07 2p3nD1 MET 1548 H -0.04 0.31 -0.44 -0.55 8.47 7.75 2p3nD1 MET 1548 HA -0.03 0.04 0.43 -0.75 4.52 4.22 2p3nD1 MET 1548 HB2 -0.02 0.06 0.14 -0.04 2.15 2.29 2p3nD1 MET 1548 HB3 -0.03 0.14 0.17 -0.04 2.03 2.26 2p3nD1 MET 1548 HG2 -0.03 -0.03 -0.11 -0.04 2.63 2.43 2p3nD1 MET 1548 HG3 -0.01 -0.02 0.07 -0.04 2.56 2.55 2p3nD1 MET 1548 HE3 0.01 -0.00 -0.01 -0.04 2.10 2.06 2p3nD1 ILE 1549 H -0.05 0.43 -0.20 -0.55 8.25 7.88 2p3nD1 ILE 1549 HA -0.07 0.06 0.51 -0.75 4.18 3.93 2p3nD1 ILE 1549 HB -0.05 0.05 0.19 -0.04 1.89 2.05 2p3nD1 ILE 1549 HG12 -0.06 -0.04 -0.06 -0.04 1.49 1.29 2p3nD1 ILE 1549 HG13 -0.05 0.30 0.08 -0.04 1.21 1.50 2p3nD1 ILE 1549 HG23 -0.04 -0.02 -0.14 -0.04 0.93 0.67 2p3nD1 ILE 1549 HD13 -0.04 -0.04 -0.06 -0.04 0.88 0.70 2p3nD1 VAL 1550 H -0.05 0.70 0.09 -0.55 8.24 8.43 2p3nD1 VAL 1550 HA -0.06 -0.02 0.31 -0.75 4.13 3.60 2p3nD1 VAL 1550 HB -0.05 0.08 0.07 -0.04 2.12 2.18 2p3nD1 VAL 1550 HG13 -0.04 0.00 -0.20 -0.04 0.97 0.69 2p3nD1 VAL 1550 HG23 -0.05 0.00 -0.05 -0.04 0.95 0.81 2p3nD1 ASP 1551 H -0.04 0.52 -0.35 -0.55 8.40 7.98 2p3nD1 ASP 1551 HA -0.03 -0.00 0.34 -0.75 4.63 4.18 2p3nD1 ASP 1551 HB2 -0.03 0.20 0.15 -0.04 2.71 2.99 2p3nD1 ASP 1551 HB3 -0.02 0.11 0.08 -0.04 2.70 2.83 2p3nD1 GLU 1552 H 0.00 0.37 -0.28 -0.55 8.60 8.15 2p3nD1 GLU 1552 HA 0.12 0.06 0.44 -0.75 4.29 4.15 2p3nD1 GLU 1552 HB2 0.02 0.13 0.16 -0.04 2.09 2.36 2p3nD1 GLU 1552 HB3 0.10 0.00 0.02 -0.04 1.99 2.08 2p3nD1 GLU 1552 HG2 0.00 -0.01 -0.01 -0.04 2.34 2.28 2p3nD1 GLU 1552 HG3 0.63 -0.04 -0.02 -0.04 2.34 2.87 2p3nD1 ILE 1553 H 0.01 0.47 -0.12 -0.55 8.25 8.06 2p3nD1 ILE 1553 HA 0.04 -0.02 0.30 -0.75 4.18 3.75 2p3nD1 ILE 1553 HB -0.21 0.09 0.03 -0.04 1.89 1.76 2p3nD1 ILE 1553 HG12 -0.65 -0.05 -0.08 -0.04 1.49 0.67 2p3nD1 ILE 1553 HG13 -0.12 0.16 -0.01 -0.04 1.21 1.20 2p3nD1 ILE 1553 HG23 -0.89 -0.00 -0.21 -0.04 0.93 -0.21 2p3nD1 ILE 1553 HD13 -0.29 -0.04 -0.17 -0.04 0.88 0.34 2p3nD1 ARG 1554 H -0.05 0.68 -0.19 -0.55 8.46 8.35 2p3nD1 ARG 1554 HA -0.03 0.05 0.24 -0.75 4.34 3.85 2p3nD1 ARG 1554 HB2 -0.05 0.12 0.07 -0.04 1.90 2.00 2p3nD1 ARG 1554 HB3 -0.04 -0.04 -0.01 -0.04 1.80 1.66 2p3nD1 ARG 1554 HG2 -0.04 0.27 -0.01 -0.04 1.67 1.84 2p3nD1 ARG 1554 HG3 -0.04 -0.08 -0.07 -0.04 1.67 1.44 2p3nD1 ARG 1554 HD2 -0.01 0.03 0.01 -0.04 3.22 3.20 2p3nD1 ARG 1554 HD3 -0.02 0.02 -0.07 -0.04 3.22 3.11 2p3nD1 LYS 1555 H -0.07 0.35 -0.36 -0.55 8.42 7.79 2p3nD1 LYS 1555 HA -0.22 0.01 0.38 -0.75 4.32 3.74 2p3nD1 LYS 1555 HB2 -0.20 -0.01 0.11 -0.04 1.87 1.73 2p3nD1 LYS 1555 HB3 -0.24 0.12 0.18 -0.04 1.79 1.81 2p3nD1 LYS 1555 HG2 -1.48 -0.00 -0.24 -0.04 1.46 -0.31 2p3nD1 LYS 1555 HG3 -0.51 -0.03 0.05 -0.04 1.46 0.92 2p3nD1 LYS 1555 HD2 -0.35 -0.04 -0.02 -0.04 1.69 1.24 2p3nD1 LYS 1555 HD3 -0.22 -0.01 -0.00 -0.04 1.68 1.41 2p3nD1 LYS 1555 HE2 -0.06 0.02 -0.01 -0.04 2.99 2.90 2p3nD1 LYS 1555 HE3 -0.36 -0.01 -0.04 -0.04 2.99 2.54 2p3nD1 PHE 1556 H -0.06 0.41 -0.12 -0.55 8.34 8.01 2p3nD1 PHE 1556 HA -0.36 0.19 0.92 -0.75 4.62 4.61 2p3nD1 PHE 1556 HB2 -0.69 0.03 0.01 -0.04 3.15 2.46 2p3nD1 PHE 1556 HB3 -1.10 -0.08 0.05 -0.04 3.06 1.89 2p3nD1 PHE 1556 HD2 -0.07 0.08 0.00 -0.04 7.28 7.26 2p3nD1 PHE 1556 HE2 -0.01 -0.02 -0.03 -0.04 7.38 7.28 2p3nD1 PHE 1556 HZ -0.01 -0.02 -0.04 -0.04 7.32 7.22 2p3nD1 PHE 1557 H -0.05 0.62 -0.21 -0.55 8.34 8.14 2p3nD1 PHE 1557 HA 0.00 0.06 0.62 -0.75 4.62 4.54 2p3nD1 PHE 1557 HB2 -0.14 0.07 0.06 -0.04 3.15 3.10 2p3nD1 PHE 1557 HB3 0.16 -0.11 0.06 -0.04 3.06 3.13 2p3nD1 PHE 1557 HD2 -0.30 0.00 -0.06 -0.04 7.28 6.88 2p3nD1 PHE 1557 HE2 -1.08 -0.04 -0.10 -0.04 7.38 6.12 2p3nD1 PHE 1557 HZ -0.32 -0.06 -0.15 -0.04 7.32 6.74 2p3nD1 PRO 1558 HA 0.00 0.07 0.50 -0.51 4.44 4.50 2p3nD1 PRO 1558 HB2 -0.02 -0.07 0.01 -0.04 2.28 2.16 2p3nD1 PRO 1558 HB3 -0.06 0.23 0.16 -0.04 2.02 2.30 2p3nD1 PRO 1558 HG2 -0.00 -0.10 -0.02 -0.04 2.03 1.87 2p3nD1 PRO 1558 HG3 -0.06 0.05 -0.01 -0.04 2.03 1.97 2p3nD1 PRO 1558 HD2 -0.05 0.08 -0.21 -0.04 3.68 3.46 2p3nD1 PRO 1558 HD3 -0.13 0.26 -0.38 -0.04 3.65 3.36 2p3nD1 ASP 1559 H 0.08 0.08 -0.40 -0.55 8.40 7.61 2p3nD1 ASP 1559 HA 0.06 0.17 0.66 -0.75 4.63 4.76 2p3nD1 ASP 1559 HB2 0.07 -0.04 0.16 -0.04 2.71 2.87 2p3nD1 ASP 1559 HB3 0.05 0.01 0.04 -0.04 2.70 2.76 2p3nD1 GLU 1560 H 0.14 0.46 -0.42 -0.55 8.60 8.24 2p3nD1 GLU 1560 HA 0.18 0.11 0.97 -0.75 4.29 4.80 2p3nD1 GLU 1560 HB2 0.39 0.13 -0.07 -0.04 2.09 2.50 2p3nD1 GLU 1560 HB3 0.41 -0.09 -0.08 -0.04 1.99 2.20 2p3nD1 GLU 1560 HG2 0.23 0.04 -0.43 -0.04 2.34 2.14 2p3nD1 GLU 1560 HG3 0.31 0.01 -0.22 -0.04 2.34 2.39 2p3nD1 ASN 1561 H 0.22 0.47 0.20 -0.55 8.53 8.87 2p3nD1 ASN 1561 HA 0.14 0.16 0.64 -0.75 4.76 4.95 2p3nD1 ASN 1561 HB2 0.16 0.09 -0.05 -0.04 2.88 3.03 2p3nD1 ASN 1561 HB3 0.14 -0.11 -0.23 -0.04 2.79 2.56 2p3nD1 ASN 1561 HD21 0.07 0.04 0.02 -0.04 7.03 7.11 2p3nD1 ASN 1561 HD22 0.09 -0.09 0.00 -0.04 7.74 7.70 2p3nD1 ILE 1562 H 0.14 0.19 0.13 -0.55 8.25 8.15 2p3nD1 ILE 1562 HA 0.26 0.17 0.94 -0.75 4.18 4.80 2p3nD1 ILE 1562 HB 0.06 0.00 0.02 -0.04 1.89 1.94 2p3nD1 ILE 1562 HG12 0.10 0.01 -0.09 -0.04 1.49 1.46 2p3nD1 ILE 1562 HG13 0.11 0.10 -0.57 -0.04 1.21 0.80 2p3nD1 ILE 1562 HG23 0.05 -0.02 -0.27 -0.04 0.93 0.65 2p3nD1 ILE 1562 HD13 -0.04 -0.01 -0.11 -0.04 0.88 0.68 2p3nD1 MET 1563 H 0.23 0.74 0.23 -0.55 8.47 9.12 2p3nD1 MET 1563 HA 0.24 0.20 0.91 -0.75 4.52 5.12 2p3nD1 MET 1563 HB2 0.29 0.13 -0.03 -0.04 2.15 2.49 2p3nD1 MET 1563 HB3 0.30 -0.09 0.17 -0.04 2.03 2.37 2p3nD1 MET 1563 HG2 0.61 -0.02 -0.16 -0.04 2.63 3.02 2p3nD1 MET 1563 HG3 0.52 0.07 0.09 -0.04 2.56 3.20 2p3nD1 MET 1563 HE3 0.28 0.03 -0.01 -0.04 2.10 2.36 2p3nD1 ALA 1564 H -0.00 0.57 0.25 -0.55 8.40 8.67 2p3nD1 ALA 1564 HA -0.01 0.14 1.02 -0.75 4.34 4.74 2p3nD1 ALA 1564 HB3 -0.12 -0.02 -0.01 -0.04 1.41 1.22 2p3nD1 GLU 1565 H -0.45 0.44 0.30 -0.55 8.60 8.34 2p3nD1 GLU 1565 HA -1.99 0.07 0.44 -0.75 4.29 2.06 2p3nD1 GLU 1565 HB2 -2.14 0.01 0.23 -0.04 2.09 0.15 2p3nD1 GLU 1565 HB3 -0.65 -0.09 0.27 -0.04 1.99 1.48 2p3nD1 GLU 1565 HG2 -0.46 0.04 -0.31 -0.04 2.34 1.57 2p3nD1 GLU 1565 HG3 -0.94 -0.00 0.05 -0.04 2.34 1.41 2p3nD1 GLU 1566 H -0.31 0.05 -0.10 -0.55 8.60 7.69 2p3nD1 GLU 1566 HA -0.15 0.19 0.60 -0.75 4.29 4.18 2p3nD1 GLU 1566 HB2 -0.15 0.01 0.14 -0.04 2.09 2.05 2p3nD1 GLU 1566 HB3 -0.11 0.06 0.11 -0.04 1.99 2.01 2p3nD1 GLU 1566 HG2 -0.17 -0.05 0.04 -0.04 2.34 2.12 2p3nD1 GLU 1566 HG3 -0.11 -0.06 -0.05 -0.04 2.34 2.08 2p3nD1 GLY 1567 H -0.32 0.44 -0.13 -0.55 8.43 7.89 2p3nD1 GLY 1567 HA2 -0.37 0.02 0.29 -0.51 4.01 3.44 2p3nD1 GLY 1567 HA3 -0.25 0.21 0.82 -0.51 4.01 4.27 2p3nD1 ILE 1568 H -0.69 0.29 -0.10 -0.55 8.25 7.21 2p3nD1 ILE 1568 HA -0.36 0.24 1.01 -0.75 4.18 4.32 2p3nD1 ILE 1568 HB -0.16 -0.24 0.09 -0.04 1.89 1.54 2p3nD1 ILE 1568 HG12 -0.14 0.12 -0.11 -0.04 1.49 1.31 2p3nD1 ILE 1568 HG13 -0.21 -0.05 -0.39 -0.04 1.21 0.52 2p3nD1 ILE 1568 HG23 -0.04 0.06 -0.08 -0.04 0.93 0.83 2p3nD1 ILE 1568 HD13 -0.08 -0.00 -0.10 -0.04 0.88 0.65 2p3nD1 PHE 1569 H -0.13 0.23 0.02 -0.55 8.34 7.91 2p3nD1 PHE 1569 HA 0.12 0.12 1.06 -0.75 4.62 5.17 2p3nD1 PHE 1569 HB2 0.07 0.01 0.17 -0.04 3.15 3.36 2p3nD1 PHE 1569 HB3 0.12 0.01 0.11 -0.04 3.06 3.26 2p3nD1 PHE 1569 HD2 0.13 0.04 -0.03 -0.04 7.28 7.38 2p3nD1 PHE 1569 HE2 -0.11 0.04 0.02 -0.04 7.38 7.30 2p3nD1 PHE 1569 HZ -0.06 0.09 0.11 -0.04 7.32 7.42 2p3nD1 GLU 1570 H 0.16 0.52 0.17 -0.55 8.60 8.90 2p3nD1 GLU 1570 HA 0.11 0.16 0.74 -0.75 4.29 4.54 2p3nD1 GLU 1570 HB2 0.12 -0.12 0.09 -0.04 2.09 2.15 2p3nD1 GLU 1570 HB3 0.09 0.01 0.16 -0.04 1.99 2.21 2p3nD1 GLU 1570 HG2 0.06 0.04 0.02 -0.04 2.34 2.41 2p3nD1 GLU 1570 HG3 0.05 -0.02 0.06 -0.04 2.34 2.38 2p3nD1 LYS 1571 H 0.08 0.29 0.19 -0.55 8.42 8.43 2p3nD1 LYS 1571 HA 0.10 0.12 0.69 -0.75 4.32 4.47 2p3nD1 LYS 1571 HB2 0.04 0.07 -0.19 -0.04 1.87 1.75 2p3nD1 LYS 1571 HB3 0.04 -0.00 0.02 -0.04 1.79 1.81 2p3nD1 LYS 1571 HG2 0.01 -0.01 -0.16 -0.04 1.46 1.26 2p3nD1 LYS 1571 HG3 -0.00 -0.01 0.04 -0.04 1.46 1.44 2p3nD1 LYS 1571 HD2 -0.04 0.02 -0.05 -0.04 1.69 1.57 2p3nD1 LYS 1571 HD3 -0.02 0.00 -0.05 -0.04 1.68 1.57 2p3nD1 LYS 1571 HE2 -0.05 -0.01 -0.05 -0.04 2.99 2.84 2p3nD1 LYS 1571 HE3 -0.12 -0.01 -0.03 -0.04 2.99 2.79 2p3nD1 GLY 1572 H 0.07 0.30 0.10 -0.55 8.43 8.35 2p3nD1 GLY 1572 HA2 0.04 0.08 0.34 -0.51 4.01 3.97 2p3nD1 GLY 1572 HA3 0.07 0.12 0.39 -0.51 4.01 4.08 2p3nD1 ASP 1573 H 0.04 0.18 0.17 -0.55 8.40 8.24 2p3nD1 ASP 1573 HA -0.00 0.05 0.62 -0.75 4.63 4.54 2p3nD1 ASP 1573 HB2 0.03 0.04 0.21 -0.04 2.71 2.95 2p3nD1 ASP 1573 HB3 0.00 0.00 0.07 -0.04 2.70 2.73 2p3nD1 ARG 1574 H 0.07 0.14 0.08 -0.55 8.46 8.19 2p3nD1 ARG 1574 HA -0.09 0.10 0.75 -0.75 4.34 4.35 2p3nD1 ARG 1574 HB2 0.17 0.02 0.20 -0.04 1.90 2.25 2p3nD1 ARG 1574 HB3 0.33 0.05 -0.01 -0.04 1.80 2.13 2p3nD1 ARG 1574 HG2 0.25 0.03 0.00 -0.04 1.67 1.91 2p3nD1 ARG 1574 HG3 0.07 -0.09 -0.06 -0.04 1.67 1.55 2p3nD1 ARG 1574 HD2 0.10 -0.00 0.01 -0.04 3.22 3.29 2p3nD1 ARG 1574 HD3 0.15 0.07 0.03 -0.04 3.22 3.42 2p3nD1 LEU 1575 H -0.21 0.31 -0.02 -0.55 8.37 7.90 2p3nD1 LEU 1575 HA 0.24 0.27 0.71 -0.75 4.35 4.82 2p3nD1 LEU 1575 HB2 0.10 0.03 -0.41 -0.04 1.64 1.31 2p3nD1 LEU 1575 HB3 0.02 0.08 -0.07 -0.04 1.64 1.63 2p3nD1 LEU 1575 HG 0.17 -0.04 -0.47 -0.04 1.64 1.26 2p3nD1 LEU 1575 HD13 0.20 -0.00 -0.51 -0.04 0.93 0.58 2p3nD1 LEU 1575 HD23 0.21 -0.02 -0.14 -0.04 0.89 0.91 2p3nD1 TRP 1576 H 0.44 0.47 0.13 -0.55 7.97 8.47 2p3nD1 TRP 1576 HA 0.17 0.26 1.17 -0.75 4.62 5.47 2p3nD1 TRP 1576 HB2 0.09 -0.02 0.14 -0.04 3.23 3.40 2p3nD1 TRP 1576 HB3 0.09 0.00 -0.04 -0.04 3.23 3.24 2p3nD1 TRP 1576 HD1 0.08 0.24 -0.20 -0.04 7.22 7.30 2p3nD1 TRP 1576 HE1 -0.37 0.03 -0.16 -0.04 10.20 9.65 2p3nD1 TRP 1576 HE3 0.05 -0.00 -0.17 -0.04 7.59 7.43 2p3nD1 TRP 1576 HZ2 -2.46 0.03 -0.10 -0.04 7.44 4.86 2p3nD1 TRP 1576 HZ3 0.06 -0.00 -0.15 -0.04 7.13 7.00 2p3nD1 TRP 1576 HH2 -0.61 -0.01 -0.08 -0.04 7.19 6.45 2p3nD1 ILE 1577 H 0.20 0.68 0.33 -0.55 8.25 8.91 2p3nD1 ILE 1577 HA 0.25 0.26 0.89 -0.75 4.18 4.82 2p3nD1 ILE 1577 HB 0.12 -0.13 0.10 -0.04 1.89 1.93 2p3nD1 ILE 1577 HG12 0.05 0.01 -0.13 -0.04 1.49 1.38 2p3nD1 ILE 1577 HG13 -0.02 -0.02 -0.10 -0.04 1.21 1.02 2p3nD1 ILE 1577 HG23 0.23 0.03 -0.24 -0.04 0.93 0.92 2p3nD1 ILE 1577 HD13 0.18 0.02 -0.22 -0.04 0.88 0.81 2p3nD1 ILE 1578 H 0.22 0.71 0.47 -0.55 8.25 9.10 2p3nD1 ILE 1578 HA 0.14 0.38 1.30 -0.75 4.18 5.23 2p3nD1 ILE 1578 HB 0.01 -0.17 0.07 -0.04 1.89 1.76 2p3nD1 ILE 1578 HG12 0.16 0.08 -0.39 -0.04 1.49 1.31 2p3nD1 ILE 1578 HG13 0.16 0.06 -0.36 -0.04 1.21 1.03 2p3nD1 ILE 1578 HG23 0.01 0.00 -0.07 -0.04 0.93 0.84 2p3nD1 ILE 1578 HD13 0.02 -0.00 -0.15 -0.04 0.88 0.71 2p3nD1 ASP 1579 H 0.06 0.65 0.27 -0.55 8.40 8.83 2p3nD1 ASP 1579 HA -0.15 0.04 0.88 -0.75 4.63 4.64 2p3nD1 ASP 1579 HB2 0.24 0.18 -0.02 -0.04 2.71 3.06 2p3nD1 ASP 1579 HB3 0.08 -0.05 0.21 -0.04 2.70 2.90 2p3nD1 PRO 1580 HA -0.07 0.11 0.41 -0.51 4.44 4.38 2p3nD1 PRO 1580 HB2 -0.12 -0.07 0.14 -0.04 2.28 2.19 2p3nD1 PRO 1580 HB3 -0.10 0.17 0.19 -0.04 2.02 2.24 2p3nD1 PRO 1580 HG2 -0.15 0.00 0.08 -0.04 2.03 1.92 2p3nD1 PRO 1580 HG3 -0.12 0.04 0.10 -0.04 2.03 2.02 2p3nD1 PRO 1580 HD2 -0.17 0.10 0.21 -0.04 3.68 3.78 2p3nD1 PRO 1580 HD3 -0.21 0.07 0.18 -0.04 3.65 3.65 2p3nD1 ILE 1581 H -0.08 0.11 -0.11 -0.55 8.25 7.62 2p3nD1 ILE 1581 HA -0.05 0.33 0.65 -0.75 4.18 4.36 2p3nD1 ILE 1581 HB -0.13 -0.14 0.08 -0.04 1.89 1.65 2p3nD1 ILE 1581 HG12 -0.38 0.18 -0.11 -0.04 1.49 1.14 2p3nD1 ILE 1581 HG13 -0.22 -0.11 -0.58 -0.04 1.21 0.26 2p3nD1 ILE 1581 HG23 -0.13 -0.01 -0.36 -0.04 0.93 0.38 2p3nD1 ILE 1581 HD13 -0.65 -0.02 -0.19 -0.04 0.88 -0.02 2p3nD1 ASP 1582 H 0.02 0.98 0.30 -0.55 8.40 9.16 2p3nD1 ASP 1582 HA 0.07 0.07 0.95 -0.75 4.63 4.96 2p3nD1 ASP 1582 HB2 0.06 0.09 0.10 -0.04 2.71 2.91 2p3nD1 ASP 1582 HB3 0.01 0.03 0.19 -0.04 2.70 2.89 2p3nD1 GLY 1583 H 0.07 0.06 0.27 -0.55 8.43 8.28 2p3nD1 GLY 1583 HA2 0.08 0.10 0.55 -0.51 4.01 4.23 2p3nD1 GLY 1583 HA3 0.11 0.38 1.07 -0.51 4.01 5.07 2p3nD1 THR 1584 H 0.08 0.08 0.19 -0.55 8.28 8.08 2p3nD1 THR 1584 HA 0.12 0.10 0.33 -0.75 4.39 4.19 2p3nD1 THR 1584 HB 0.07 0.03 0.12 -0.04 4.32 4.50 2p3nD1 THR 1584 HG23 0.10 0.00 -0.17 -0.04 1.22 1.11 2p3nD1 ILE 1585 H 0.10 0.07 -0.10 -0.55 8.25 7.77 2p3nD1 ILE 1585 HA 0.16 0.11 0.41 -0.75 4.18 4.10 2p3nD1 ILE 1585 HB 0.07 -0.05 0.12 -0.04 1.89 1.98 2p3nD1 ILE 1585 HG12 0.10 0.08 0.03 -0.04 1.49 1.67 2p3nD1 ILE 1585 HG13 0.08 -0.17 0.06 -0.04 1.21 1.14 2p3nD1 ILE 1585 HG23 0.04 0.04 -0.09 -0.04 0.93 0.87 2p3nD1 ILE 1585 HD13 0.03 0.03 0.04 -0.04 0.88 0.94 2p3nD1 ASN 1586 H 0.14 0.05 -0.27 -0.55 8.53 7.90 2p3nD1 ASN 1586 HA 0.15 0.04 0.41 -0.75 4.76 4.61 2p3nD1 ASN 1586 HB2 0.18 0.06 0.22 -0.04 2.88 3.30 2p3nD1 ASN 1586 HB3 0.28 0.11 -0.19 -0.04 2.79 2.95 2p3nD1 ASN 1586 HD21 0.07 0.30 0.22 -0.04 7.03 7.58 2p3nD1 ASN 1586 HD22 0.14 0.18 0.07 -0.04 7.74 8.08 2p3nD1 PHE 1587 H 0.23 0.46 -0.12 -0.55 8.34 8.36 2p3nD1 PHE 1587 HA -0.20 0.12 0.30 -0.75 4.62 4.08 2p3nD1 PHE 1587 HB2 -0.30 -0.01 -0.01 -0.04 3.15 2.78 2p3nD1 PHE 1587 HB3 -0.08 0.07 0.14 -0.04 3.06 3.15 2p3nD1 PHE 1587 HD2 -1.00 -0.00 -0.10 -0.04 7.28 6.14 2p3nD1 PHE 1587 HE2 -0.07 0.00 -0.15 -0.04 7.38 7.12 2p3nD1 PHE 1587 HZ 0.11 0.09 -0.14 -0.04 7.32 7.34 2p3nD1 VAL 1588 H 0.15 0.53 -0.20 -0.55 8.24 8.17 2p3nD1 VAL 1588 HA -0.17 -0.05 0.38 -0.75 4.13 3.54 2p3nD1 VAL 1588 HB 0.13 0.07 0.19 -0.04 2.12 2.47 2p3nD1 VAL 1588 HG13 -0.11 0.02 -0.15 -0.04 0.97 0.68 2p3nD1 VAL 1588 HG23 0.09 -0.02 -0.03 -0.04 0.95 0.95 2p3nD1 HIS 1589 H 0.21 0.47 -0.01 -0.55 8.41 8.53 2p3nD1 HIS 1589 HA -0.07 0.09 0.51 -0.75 4.63 4.41 2p3nD1 HIS 1589 HB2 0.02 0.01 0.15 -0.04 3.26 3.41 2p3nD1 HIS 1589 HB3 -0.01 -0.01 0.05 -0.04 3.20 3.19 2p3nD1 HIS 1589 HD2 0.03 0.08 0.10 -0.04 6.97 7.13 2p3nD1 HIS 1589 HE1 0.01 -0.02 0.01 -0.04 7.75 7.71 2p3nD1 GLY 1590 H -0.01 0.28 -0.43 -0.55 8.43 7.72 2p3nD1 GLY 1590 HA2 -0.73 0.01 0.17 -0.51 4.01 2.96 2p3nD1 GLY 1590 HA3 -0.40 0.17 0.77 -0.51 4.01 4.04 2p3nD1 LEU 1591 H 0.26 0.44 0.09 -0.55 8.37 8.61 2p3nD1 LEU 1591 HA 0.28 0.18 0.65 -0.75 4.35 4.71 2p3nD1 LEU 1591 HB2 0.23 -0.07 0.13 -0.04 1.64 1.89 2p3nD1 LEU 1591 HB3 0.21 -0.10 0.00 -0.04 1.64 1.71 2p3nD1 LEU 1591 HG 0.12 0.03 -0.10 -0.04 1.64 1.65 2p3nD1 LEU 1591 HD13 0.06 -0.02 0.01 -0.04 0.93 0.95 2p3nD1 LEU 1591 HD23 0.10 0.02 0.00 -0.04 0.89 0.97 2p3nD1 PRO 1592 HA 0.15 0.09 0.36 -0.51 4.44 4.53 2p3nD1 PRO 1592 HB2 0.00 -0.02 -0.09 -0.04 2.28 2.13 2p3nD1 PRO 1592 HB3 0.28 0.11 0.02 -0.04 2.02 2.39 2p3nD1 PRO 1592 HG2 0.13 -0.03 -0.01 -0.04 2.03 2.08 2p3nD1 PRO 1592 HG3 0.18 0.08 0.02 -0.04 2.03 2.28 2p3nD1 PRO 1592 HD2 0.24 0.05 0.20 -0.04 3.68 4.13 2p3nD1 PRO 1592 HD3 0.42 0.26 0.18 -0.04 3.65 4.47 2p3nD1 ASN 1593 H 0.18 0.11 -0.41 -0.55 8.53 7.86 2p3nD1 ASN 1593 HA -0.11 0.11 0.54 -0.75 4.76 4.54 2p3nD1 ASN 1593 HB2 0.06 0.11 0.10 -0.04 2.88 3.11 2p3nD1 ASN 1593 HB3 -0.05 -0.16 -0.11 -0.04 2.79 2.43 2p3nD1 ASN 1593 HD21 0.03 0.02 -0.03 -0.04 7.03 7.01 2p3nD1 ASN 1593 HD22 0.02 0.17 0.07 -0.04 7.74 7.96 2p3nD1 PHE 1594 H -0.40 0.59 0.22 -0.55 8.34 8.21 2p3nD1 PHE 1594 HA -0.05 0.19 0.73 -0.75 4.62 4.74 2p3nD1 PHE 1594 HB2 0.01 -0.10 -0.05 -0.04 3.15 2.97 2p3nD1 PHE 1594 HB3 0.10 0.07 -0.19 -0.04 3.06 3.00 2p3nD1 PHE 1594 HD2 -0.08 0.07 -0.31 -0.04 7.28 6.92 2p3nD1 PHE 1594 HE2 -0.98 0.04 -0.09 -0.04 7.38 6.31 2p3nD1 PHE 1594 HZ -0.65 0.04 -0.09 -0.04 7.32 6.59 2p3nD1 SER 1595 H 0.04 0.38 0.33 -0.55 8.46 8.67 2p3nD1 SER 1595 HA -0.26 0.24 0.87 -0.75 4.49 4.58 2p3nD1 SER 1595 HB2 -0.18 0.13 -0.27 -0.04 3.95 3.59 2p3nD1 SER 1595 HB3 -0.27 0.03 -0.39 -0.04 3.93 3.26 2p3nD1 ILE 1596 H -0.07 0.76 0.44 -0.55 8.25 8.84 2p3nD1 ILE 1596 HA -0.01 0.22 0.85 -0.75 4.18 4.48 2p3nD1 ILE 1596 HB 0.02 -0.06 0.15 -0.04 1.89 1.96 2p3nD1 ILE 1596 HG12 -0.03 0.25 0.09 -0.04 1.49 1.76 2p3nD1 ILE 1596 HG13 -0.01 -0.10 0.03 -0.04 1.21 1.09 2p3nD1 ILE 1596 HG23 -0.01 0.02 0.02 -0.04 0.93 0.92 2p3nD1 ILE 1596 HD13 0.03 0.00 -0.04 -0.04 0.88 0.83 2p3nD1 SER 1597 H 0.02 0.49 0.32 -0.55 8.46 8.74 2p3nD1 SER 1597 HA 0.03 0.38 1.12 -0.75 4.49 5.26 2p3nD1 SER 1597 HB2 0.02 -0.07 -0.09 -0.04 3.95 3.76 2p3nD1 SER 1597 HB3 0.08 -0.01 0.14 -0.04 3.93 4.10 2p3nD1 LEU 1598 H 0.07 0.60 0.36 -0.55 8.37 8.85 2p3nD1 LEU 1598 HA 0.15 0.36 0.98 -0.75 4.35 5.09 2p3nD1 LEU 1598 HB2 0.09 0.00 -0.20 -0.04 1.64 1.50 2p3nD1 LEU 1598 HB3 0.13 -0.03 0.05 -0.04 1.64 1.75 2p3nD1 LEU 1598 HG 0.42 -0.01 -0.19 -0.04 1.64 1.82 2p3nD1 LEU 1598 HD13 0.22 0.05 -0.04 -0.04 0.93 1.12 2p3nD1 LEU 1598 HD23 0.22 -0.01 -0.10 -0.04 0.89 0.96 2p3nD1 ALA 1599 H 0.18 0.61 0.36 -0.55 8.40 9.01 2p3nD1 ALA 1599 HA 0.06 0.34 1.01 -0.75 4.34 5.00 2p3nD1 ALA 1599 HB3 0.02 -0.04 -0.06 -0.04 1.41 1.29 2p3nD1 TYR 1600 H -0.05 0.45 0.26 -0.55 8.29 8.40 2p3nD1 TYR 1600 HA -0.62 0.31 1.08 -0.75 4.56 4.58 2p3nD1 TYR 1600 HB2 -1.42 0.03 -0.01 -0.04 3.06 1.62 2p3nD1 TYR 1600 HB3 -0.54 -0.06 0.16 -0.04 2.98 2.50 2p3nD1 TYR 1600 HD2 -0.96 0.09 -0.09 -0.04 7.15 6.14 2p3nD1 TYR 1600 HE2 -0.31 -0.02 -0.12 -0.04 6.85 6.35 2p3nD1 VAL 1601 H -0.33 0.83 0.19 -0.55 8.24 8.38 2p3nD1 VAL 1601 HA -0.30 0.09 0.79 -0.75 4.13 3.96 2p3nD1 VAL 1601 HB -0.10 0.01 0.02 -0.04 2.12 2.01 2p3nD1 VAL 1601 HG13 -0.07 -0.03 -0.54 -0.04 0.97 0.29 2p3nD1 VAL 1601 HG23 -0.12 -0.03 -0.23 -0.04 0.95 0.53 2p3nD1 GLU 1602 H -0.53 0.22 0.16 -0.55 8.60 7.90 2p3nD1 GLU 1602 HA -0.43 0.14 0.82 -0.75 4.29 4.07 2p3nD1 GLU 1602 HB2 -0.65 -0.06 0.08 -0.04 2.09 1.42 2p3nD1 GLU 1602 HB3 -0.28 0.05 0.18 -0.04 1.99 1.90 2p3nD1 GLU 1602 HG2 -0.10 0.03 -0.12 -0.04 2.34 2.11 2p3nD1 GLU 1602 HG3 -0.12 -0.04 0.01 -0.04 2.34 2.14 2p3nD1 ASN 1603 H -0.11 0.60 0.34 -0.55 8.53 8.81 2p3nD1 ASN 1603 HA -0.03 -0.04 0.45 -0.75 4.76 4.38 2p3nD1 ASN 1603 HB2 -0.04 -0.04 0.01 -0.04 2.88 2.77 2p3nD1 ASN 1603 HB3 -0.05 0.12 0.01 -0.04 2.79 2.83 2p3nD1 ASN 1603 HD21 -0.01 -0.00 0.04 -0.04 7.03 7.01 2p3nD1 ASN 1603 HD22 -0.02 0.03 0.09 -0.04 7.74 7.79 2p3nD1 GLY 1604 H -0.02 0.25 -0.10 -0.55 8.43 8.01 2p3nD1 GLY 1604 HA2 0.10 -0.03 0.26 -0.51 4.01 3.83 2p3nD1 GLY 1604 HA3 0.04 0.07 0.33 -0.51 4.01 3.94 2p3nD1 GLU 1605 H -0.07 0.58 -0.79 -0.55 8.60 7.78 2p3nD1 GLU 1605 HA -0.04 0.05 0.96 -0.75 4.29 4.51 2p3nD1 GLU 1605 HB2 -0.06 0.06 0.05 -0.04 2.09 2.09 2p3nD1 GLU 1605 HB3 -0.04 -0.02 0.02 -0.04 1.99 1.90 2p3nD1 GLU 1605 HG2 -0.01 -0.03 -0.16 -0.04 2.34 2.09 2p3nD1 GLU 1605 HG3 -0.03 0.28 -0.02 -0.04 2.34 2.53 2p3nD1 VAL 1606 H -0.08 0.08 0.12 -0.55 8.24 7.81 2p3nD1 VAL 1606 HA -0.17 0.06 0.64 -0.75 4.13 3.91 2p3nD1 VAL 1606 HB -0.11 -0.04 -0.02 -0.04 2.12 1.91 2p3nD1 VAL 1606 HG13 -0.08 0.01 0.13 -0.04 0.97 0.99 2p3nD1 VAL 1606 HG23 -0.04 0.02 -0.17 -0.04 0.95 0.72 2p3nD1 LYS 1607 H -0.17 0.51 0.51 -0.55 8.42 8.70 2p3nD1 LYS 1607 HA -0.04 0.19 1.00 -0.75 4.32 4.72 2p3nD1 LYS 1607 HB2 -0.07 -0.03 0.16 -0.04 1.87 1.89 2p3nD1 LYS 1607 HB3 -0.05 0.04 0.22 -0.04 1.79 1.96 2p3nD1 LYS 1607 HG2 -0.21 0.03 0.25 -0.04 1.46 1.49 2p3nD1 LYS 1607 HG3 -0.21 -0.08 0.14 -0.04 1.46 1.27 2p3nD1 LYS 1607 HD2 -0.11 0.12 0.05 -0.04 1.69 1.71 2p3nD1 LYS 1607 HD3 -0.07 -0.03 0.02 -0.04 1.68 1.56 2p3nD1 LYS 1607 HE2 -0.05 0.00 -0.23 -0.04 2.99 2.67 2p3nD1 LYS 1607 HE3 -0.09 -0.04 -0.84 -0.04 2.99 1.98 2p3nD1 LEU 1608 H -0.05 0.17 0.13 -0.55 8.37 8.07 2p3nD1 LEU 1608 HA 0.04 0.29 0.84 -0.75 4.35 4.76 2p3nD1 LEU 1608 HB2 0.02 0.19 -0.09 -0.04 1.64 1.72 2p3nD1 LEU 1608 HB3 -0.01 -0.11 0.04 -0.04 1.64 1.52 2p3nD1 LEU 1608 HG 0.04 0.05 -0.08 -0.04 1.64 1.61 2p3nD1 LEU 1608 HD13 -0.01 -0.00 -0.25 -0.04 0.93 0.63 2p3nD1 LEU 1608 HD23 0.04 0.00 -0.34 -0.04 0.89 0.55 2p3nD1 GLY 1609 H 0.08 0.57 0.31 -0.55 8.43 8.85 2p3nD1 GLY 1609 HA2 0.06 0.23 1.12 -0.51 4.01 4.91 2p3nD1 GLY 1609 HA3 0.05 -0.01 0.40 -0.51 4.01 3.95 2p3nD1 VAL 1610 H 0.07 0.68 0.38 -0.55 8.24 8.82 2p3nD1 VAL 1610 HA 0.13 0.26 1.05 -0.75 4.13 4.82 2p3nD1 VAL 1610 HB 0.06 -0.05 0.02 -0.04 2.12 2.11 2p3nD1 VAL 1610 HG13 0.03 0.02 -0.23 -0.04 0.97 0.75 2p3nD1 VAL 1610 HG23 0.04 -0.02 -0.28 -0.04 0.95 0.65 2p3nD1 VAL 1611 H 0.06 0.87 0.29 -0.55 8.24 8.91 2p3nD1 VAL 1611 HA -0.00 0.29 1.07 -0.75 4.13 4.74 2p3nD1 VAL 1611 HB -0.07 0.03 0.04 -0.04 2.12 2.08 2p3nD1 VAL 1611 HG13 -0.13 -0.00 -0.38 -0.04 0.97 0.42 2p3nD1 VAL 1611 HG23 -0.04 -0.02 -0.31 -0.04 0.95 0.55 2p3nD1 HIS 1612 H 0.02 0.61 0.28 -0.55 8.41 8.78 2p3nD1 HIS 1612 HA -0.11 0.41 1.16 -0.75 4.63 5.34 2p3nD1 HIS 1612 HB2 -0.07 -0.00 -0.14 -0.04 3.26 3.02 2p3nD1 HIS 1612 HB3 -0.09 -0.05 0.07 -0.04 3.20 3.08 2p3nD1 HIS 1612 HD2 -0.15 0.03 -0.14 -0.04 6.97 6.67 2p3nD1 HIS 1612 HE1 -0.08 0.04 -0.19 -0.04 7.75 7.48 2p3nD1 ALA 1613 H -0.44 0.70 0.24 -0.55 8.40 8.35 2p3nD1 ALA 1613 HA -0.56 0.30 1.02 -0.75 4.34 4.35 2p3nD1 ALA 1613 HB3 -0.36 -0.01 0.15 -0.04 1.41 1.15 2p3nD1 PRO 1614 HA -0.42 0.08 0.40 -0.51 4.44 3.99 2p3nD1 PRO 1614 HB2 -0.22 0.04 0.07 -0.04 2.28 2.13 2p3nD1 PRO 1614 HB3 -0.13 0.07 0.04 -0.04 2.02 1.97 2p3nD1 PRO 1614 HG2 -0.03 0.04 0.10 -0.04 2.03 2.10 2p3nD1 PRO 1614 HG3 -0.09 0.03 0.07 -0.04 2.03 2.00 2p3nD1 PRO 1614 HD2 -1.06 0.16 0.24 -0.04 3.68 2.97 2p3nD1 PRO 1614 HD3 -0.49 0.31 0.45 -0.04 3.65 3.88 2p3nD1 ALA 1615 H -0.90 0.17 -0.02 -0.55 8.40 7.11 2p3nD1 ALA 1615 HA -0.36 0.12 0.40 -0.75 4.34 3.74 2p3nD1 ALA 1615 HB3 -0.98 0.05 0.09 -0.04 1.41 0.53 2p3nD1 LEU 1616 H -0.40 0.03 -0.44 -0.55 8.37 7.02 2p3nD1 LEU 1616 HA -0.08 0.21 0.76 -0.75 4.35 4.48 2p3nD1 LEU 1616 HB2 -0.16 -0.05 0.02 -0.04 1.64 1.40 2p3nD1 LEU 1616 HB3 -0.02 0.02 0.02 -0.04 1.64 1.62 2p3nD1 LEU 1616 HG -0.25 0.07 -0.10 -0.04 1.64 1.31 2p3nD1 LEU 1616 HD13 -0.08 -0.03 -0.10 -0.04 0.93 0.68 2p3nD1 LEU 1616 HD23 -0.02 0.01 -0.15 -0.04 0.89 0.69 2p3nD1 ASN 1617 H -0.21 0.28 -0.12 -0.55 8.53 7.93 2p3nD1 ASN 1617 HA -0.01 0.00 0.29 -0.75 4.76 4.29 2p3nD1 ASN 1617 HB2 0.02 0.30 0.03 -0.04 2.88 3.19 2p3nD1 ASN 1617 HB3 0.06 -0.08 0.28 -0.04 2.79 3.01 2p3nD1 ASN 1617 HD21 0.04 -0.03 -0.06 -0.04 7.03 6.94 2p3nD1 ASN 1617 HD22 0.03 0.04 -0.13 -0.04 7.74 7.63 2p3nD1 GLU 1618 H -0.18 0.31 -0.02 -0.55 8.60 8.16 2p3nD1 GLU 1618 HA 0.26 0.24 0.97 -0.75 4.29 5.00 2p3nD1 GLU 1618 HB2 -0.10 -0.14 0.07 -0.04 2.09 1.88 2p3nD1 GLU 1618 HB3 -0.21 0.01 -0.10 -0.04 1.99 1.65 2p3nD1 GLU 1618 HG2 0.41 0.11 -0.22 -0.04 2.34 2.60 2p3nD1 GLU 1618 HG3 0.08 0.09 -0.56 -0.04 2.34 1.91 2p3nD1 THR 1619 H 0.17 0.27 0.07 -0.55 8.28 8.24 2p3nD1 THR 1619 HA 0.11 0.29 1.12 -0.75 4.39 5.16 2p3nD1 THR 1619 HB 0.24 -0.10 0.17 -0.04 4.32 4.60 2p3nD1 THR 1619 HG23 0.13 0.00 -0.14 -0.04 1.22 1.17 2p3nD1 LEU 1620 H -0.09 0.62 0.28 -0.55 8.37 8.64 2p3nD1 LEU 1620 HA -0.26 0.33 1.02 -0.75 4.35 4.68 2p3nD1 LEU 1620 HB2 -0.17 -0.11 0.06 -0.04 1.64 1.38 2p3nD1 LEU 1620 HB3 -0.19 0.09 0.07 -0.04 1.64 1.56 2p3nD1 LEU 1620 HG -1.30 0.02 -0.18 -0.04 1.64 0.13 2p3nD1 LEU 1620 HD13 -0.37 -0.02 -0.21 -0.04 0.93 0.28 2p3nD1 LEU 1620 HD23 -0.23 -0.00 -0.18 -0.04 0.89 0.44 2p3nD1 TYR 1621 H -0.31 0.63 0.34 -0.55 8.29 8.40 2p3nD1 TYR 1621 HA 0.02 0.09 0.59 -0.75 4.56 4.50 2p3nD1 TYR 1621 HB2 0.03 -0.01 0.14 -0.04 3.06 3.17 2p3nD1 TYR 1621 HB3 0.01 0.02 -0.08 -0.04 2.98 2.88 2p3nD1 TYR 1621 HD2 0.02 -0.01 -0.52 -0.04 7.15 6.59 2p3nD1 TYR 1621 HE2 -0.22 0.00 -0.12 -0.04 6.85 6.47 2p3nD1 ALA 1622 H 0.22 0.42 0.27 -0.55 8.40 8.77 2p3nD1 ALA 1622 HA 0.25 0.21 0.55 -0.75 4.34 4.60 2p3nD1 ALA 1622 HB3 0.09 0.01 -0.22 -0.04 1.41 1.25 2p3nD1 GLU 1623 H 0.18 0.36 0.13 -0.55 8.60 8.73 2p3nD1 GLU 1623 HA 0.07 0.14 0.96 -0.75 4.29 4.71 2p3nD1 GLU 1623 HB2 0.08 -0.06 0.07 -0.04 2.09 2.14 2p3nD1 GLU 1623 HB3 0.09 0.03 0.12 -0.04 1.99 2.19 2p3nD1 GLU 1623 HG2 0.05 0.11 -0.02 -0.04 2.34 2.43 2p3nD1 GLU 1623 HG3 0.04 0.06 0.20 -0.04 2.34 2.59 2p3nD1 GLU 1624 H 0.03 0.54 0.13 -0.55 8.60 8.75 2p3nD1 GLU 1624 HA 0.04 -0.05 0.39 -0.75 4.29 3.91 2p3nD1 GLU 1624 HB2 0.00 -0.01 0.21 -0.04 2.09 2.25 2p3nD1 GLU 1624 HB3 0.00 0.02 0.29 -0.04 1.99 2.26 2p3nD1 GLU 1624 HG2 0.01 -0.03 0.00 -0.04 2.34 2.29 2p3nD1 GLU 1624 HG3 -0.01 0.03 0.04 -0.04 2.34 2.37 2p3nD1 GLY 1625 H 0.04 0.07 0.27 -0.55 8.43 8.27 2p3nD1 GLY 1625 HA2 0.03 0.01 0.41 -0.51 4.01 3.94 2p3nD1 GLY 1625 HA3 0.03 0.19 0.86 -0.51 4.01 4.59 2p3nD1 SER 1626 H 0.08 0.55 0.13 -0.55 8.46 8.67 2p3nD1 SER 1626 HA 0.09 0.22 1.02 -0.75 4.49 5.06 2p3nD1 SER 1626 HB2 0.19 -0.00 0.07 -0.04 3.95 4.17 2p3nD1 SER 1626 HB3 0.17 -0.01 0.15 -0.04 3.93 4.20 2p3nD1 GLY 1627 H 0.07 -0.12 0.12 -0.55 8.43 7.96 2p3nD1 GLY 1627 HA2 0.02 0.16 0.48 -0.51 4.01 4.15 2p3nD1 GLY 1627 HA3 -0.02 0.20 0.63 -0.51 4.01 4.31 2p3nD1 ALA 1628 H -0.05 0.34 0.10 -0.55 8.40 8.24 2p3nD1 ALA 1628 HA 0.07 0.11 0.89 -0.75 4.34 4.65 2p3nD1 ALA 1628 HB3 -0.02 0.06 0.01 -0.04 1.41 1.42 2p3nD1 PHE 1629 H -0.11 0.55 0.41 -0.55 8.34 8.64 2p3nD1 PHE 1629 HA -0.13 0.30 1.01 -0.75 4.62 5.04 2p3nD1 PHE 1629 HB2 -1.25 -0.11 -0.06 -0.04 3.15 1.69 2p3nD1 PHE 1629 HB3 -0.36 -0.20 -0.12 -0.04 3.06 2.34 2p3nD1 PHE 1629 HD2 0.02 0.07 -0.42 -0.04 7.28 6.91 2p3nD1 PHE 1629 HE2 0.06 0.07 -0.07 -0.04 7.38 7.40 2p3nD1 PHE 1629 HZ 0.06 -0.03 -0.02 -0.04 7.32 7.28 2p3nD1 PHE 1630 H 0.18 0.72 0.06 -0.55 8.34 8.74 2p3nD1 PHE 1630 HA -0.06 0.18 0.88 -0.75 4.62 4.86 2p3nD1 PHE 1630 HB2 -0.06 0.03 -0.29 -0.04 3.15 2.79 2p3nD1 PHE 1630 HB3 -0.03 0.04 0.02 -0.04 3.06 3.05 2p3nD1 PHE 1630 HD2 -0.00 0.07 -0.23 -0.04 7.28 7.07 2p3nD1 PHE 1630 HE2 -0.03 0.01 -0.05 -0.04 7.38 7.27 2p3nD1 PHE 1630 HZ -0.00 0.01 -0.10 -0.04 7.32 7.19 2p3nD1 ASN 1631 H 0.38 0.67 0.27 -0.55 8.53 9.30 2p3nD1 ASN 1631 HA 0.31 0.00 0.36 -0.75 4.76 4.68 2p3nD1 ASN 1631 HB2 0.20 0.12 -0.06 -0.04 2.88 3.11 2p3nD1 ASN 1631 HB3 0.16 0.01 0.27 -0.04 2.79 3.18 2p3nD1 ASN 1631 HD21 0.28 0.49 0.25 -0.04 7.03 8.01 2p3nD1 ASN 1631 HD22 0.15 -0.00 0.06 -0.04 7.74 7.91 2p3nD1 GLY 1632 H 0.36 0.04 -0.37 -0.55 8.43 7.91 2p3nD1 GLY 1632 HA2 0.23 -0.04 0.28 -0.51 4.01 3.97 2p3nD1 GLY 1632 HA3 0.17 0.18 0.73 -0.51 4.01 4.58 2p3nD1 GLU 1633 H 0.17 0.43 -0.37 -0.55 8.60 8.28 2p3nD1 GLU 1633 HA 0.09 0.02 0.49 -0.75 4.29 4.13 2p3nD1 GLU 1633 HB2 0.01 0.24 0.15 -0.04 2.09 2.44 2p3nD1 GLU 1633 HB3 -0.02 0.12 -0.08 -0.04 1.99 1.97 2p3nD1 GLU 1633 HG2 -0.02 -0.03 0.08 -0.04 2.34 2.33 2p3nD1 GLU 1633 HG3 0.00 -0.02 0.05 -0.04 2.34 2.33 2p3nD1 ARG 1634 H -0.07 0.07 0.21 -0.55 8.46 8.13 2p3nD1 ARG 1634 HA -0.54 0.21 0.74 -0.75 4.34 4.00 2p3nD1 ARG 1634 HB2 -0.29 -0.05 0.14 -0.04 1.90 1.66 2p3nD1 ARG 1634 HB3 -0.17 -0.05 0.09 -0.04 1.80 1.63 2p3nD1 ARG 1634 HG2 -0.24 -0.08 0.03 -0.04 1.67 1.34 2p3nD1 ARG 1634 HG3 -0.30 0.12 0.10 -0.04 1.67 1.55 2p3nD1 ARG 1634 HD2 -1.19 0.26 0.02 -0.04 3.22 2.27 2p3nD1 ARG 1634 HD3 -1.09 -0.09 0.00 -0.04 3.22 2.01 2p3nD1 ILE 1635 H -0.21 0.62 0.26 -0.55 8.25 8.37 2p3nD1 ILE 1635 HA -0.05 0.16 0.85 -0.75 4.18 4.38 2p3nD1 ILE 1635 HB 0.02 0.15 -0.01 -0.04 1.89 2.01 2p3nD1 ILE 1635 HG12 -0.05 -0.05 -0.53 -0.04 1.49 0.82 2p3nD1 ILE 1635 HG13 -0.03 0.03 -0.34 -0.04 1.21 0.83 2p3nD1 ILE 1635 HG23 0.10 -0.02 -0.29 -0.04 0.93 0.68 2p3nD1 ILE 1635 HD13 0.03 -0.04 -0.38 -0.04 0.88 0.44 2p3nD1 ARG 1636 H -0.02 0.31 0.19 -0.55 8.46 8.39 2p3nD1 ARG 1636 HA -0.01 0.10 0.90 -0.75 4.34 4.57 2p3nD1 ARG 1636 HB2 -0.02 -0.03 0.03 -0.04 1.90 1.84 2p3nD1 ARG 1636 HB3 -0.01 0.06 0.11 -0.04 1.80 1.91 2p3nD1 ARG 1636 HG2 -0.04 0.07 -0.06 -0.04 1.67 1.59 2p3nD1 ARG 1636 HG3 -0.06 -0.15 -0.55 -0.04 1.67 0.87 2p3nD1 ARG 1636 HD2 -0.03 -0.03 -0.06 -0.04 3.22 3.05 2p3nD1 ARG 1636 HD3 -0.02 0.01 -0.03 -0.04 3.22 3.14 2p3nD1 VAL 1637 H 0.03 0.51 0.28 -0.55 8.24 8.50 2p3nD1 VAL 1637 HA 0.04 0.16 0.38 -0.75 4.13 3.96 2p3nD1 VAL 1637 HB 0.08 -0.22 0.18 -0.04 2.12 2.12 2p3nD1 VAL 1637 HG13 0.08 0.03 -0.09 -0.04 0.97 0.94 2p3nD1 VAL 1637 HG23 0.05 0.08 -0.04 -0.04 0.95 1.00 2p3nD1 SER 1638 H 0.06 0.03 0.21 -0.55 8.46 8.22 2p3nD1 SER 1638 HA 0.02 0.20 0.50 -0.75 4.49 4.46 2p3nD1 SER 1638 HB2 0.04 -0.05 0.17 -0.04 3.95 4.07 2p3nD1 SER 1638 HB3 0.04 0.14 0.11 -0.04 3.93 4.18 2p3nD1 GLU 1639 H 0.03 0.14 0.15 -0.55 8.60 8.36 2p3nD1 GLU 1639 HA 0.03 0.27 0.82 -0.75 4.29 4.66 2p3nD1 GLU 1639 HB2 0.02 -0.01 0.08 -0.04 2.09 2.13 2p3nD1 GLU 1639 HB3 0.02 -0.04 0.17 -0.04 1.99 2.10 2p3nD1 GLU 1639 HG2 0.02 0.08 -0.08 -0.04 2.34 2.32 2p3nD1 GLU 1639 HG3 0.01 0.06 -0.16 -0.04 2.34 2.21 2p3nD1 ASN 1640 H 0.05 0.07 -0.13 -0.55 8.53 7.97 2p3nD1 ASN 1640 HA 0.03 0.06 0.55 -0.75 4.76 4.65 2p3nD1 ASN 1640 HB2 0.08 -0.09 0.01 -0.04 2.88 2.83 2p3nD1 ASN 1640 HB3 0.06 -0.01 -0.18 -0.04 2.79 2.62 2p3nD1 ASN 1640 HD21 0.03 0.06 0.04 -0.04 7.03 7.13 2p3nD1 ASN 1640 HD22 0.06 -0.14 0.02 -0.04 7.74 7.64 2p3nD1 ALA 1641 H 0.03 0.18 0.21 -0.55 8.40 8.28 2p3nD1 ALA 1641 HA 0.03 0.14 0.55 -0.75 4.34 4.31 2p3nD1 ALA 1641 HB3 0.02 0.03 0.09 -0.04 1.41 1.50 2p3nD1 SER 1642 H 0.03 0.13 -0.12 -0.55 8.46 7.96 2p3nD1 SER 1642 HA 0.01 0.21 0.89 -0.75 4.49 4.85 2p3nD1 SER 1642 HB2 0.01 -0.03 0.02 -0.04 3.95 3.91 2p3nD1 SER 1642 HB3 0.01 0.12 -0.05 -0.04 3.93 3.96 2p3nD1 LEU 1643 H -0.01 0.22 0.12 -0.55 8.37 8.16 2p3nD1 LEU 1643 HA 0.08 -0.02 0.32 -0.75 4.35 3.98 2p3nD1 LEU 1643 HB2 -0.02 0.01 0.16 -0.04 1.64 1.75 2p3nD1 LEU 1643 HB3 0.01 0.21 -0.07 -0.04 1.64 1.76 2p3nD1 LEU 1643 HG -0.09 -0.05 0.06 -0.04 1.64 1.53 2p3nD1 LEU 1643 HD13 -0.12 0.01 -0.03 -0.04 0.93 0.74 2p3nD1 LEU 1643 HD23 -0.18 -0.01 -0.06 -0.04 0.89 0.60 2p3nD1 GLU 1644 H 0.02 0.03 -0.28 -0.55 8.60 7.82 2p3nD1 GLU 1644 HA 0.03 0.13 0.45 -0.75 4.29 4.14 2p3nD1 GLU 1644 HB2 0.01 -0.08 -0.01 -0.04 2.09 1.97 2p3nD1 GLU 1644 HB3 0.01 0.03 0.07 -0.04 1.99 2.05 2p3nD1 GLU 1644 HG2 0.00 -0.02 -0.01 -0.04 2.34 2.27 2p3nD1 GLU 1644 HG3 0.01 0.12 -0.11 -0.04 2.34 2.31 2p3nD1 GLU 1645 H 0.05 0.59 -0.43 -0.55 8.60 8.26 2p3nD1 GLU 1645 HA 0.03 0.18 0.80 -0.75 4.29 4.55 2p3nD1 GLU 1645 HB2 0.04 0.10 0.13 -0.04 2.09 2.32 2p3nD1 GLU 1645 HB3 0.04 -0.07 0.13 -0.04 1.99 2.05 2p3nD1 GLU 1645 HG2 0.02 -0.01 -0.18 -0.04 2.34 2.12 2p3nD1 GLU 1645 HG3 0.02 -0.09 0.03 -0.04 2.34 2.25 2p3nD1 CYS 1646 H 0.09 0.40 -0.13 -0.55 8.50 8.31 2p3nD1 CYS 1646 HA 0.09 0.23 0.92 -0.75 4.58 5.06 2p3nD1 CYS 1646 HB2 0.27 0.12 0.07 -0.04 2.97 3.39 2p3nD1 CYS 1646 HB3 0.33 -0.16 -0.00 -0.04 2.97 3.09 2p3nD1 VAL 1647 H 0.06 0.09 0.12 -0.55 8.24 7.97 2p3nD1 VAL 1647 HA 0.01 0.24 0.85 -0.75 4.13 4.47 2p3nD1 VAL 1647 HB -0.01 -0.05 0.22 -0.04 2.12 2.24 2p3nD1 VAL 1647 HG13 -0.03 0.01 -0.08 -0.04 0.97 0.83 2p3nD1 VAL 1647 HG23 0.01 0.02 -0.08 -0.04 0.95 0.86 2p3nD1 GLY 1648 H -0.13 0.33 0.19 -0.55 8.43 8.27 2p3nD1 GLY 1648 HA2 -1.38 0.09 0.87 -0.51 4.01 3.08 2p3nD1 GLY 1648 HA3 -1.56 0.00 0.35 -0.51 4.01 2.29 2p3nD1 SER 1649 H -0.19 0.26 0.25 -0.55 8.46 8.24 2p3nD1 SER 1649 HA 0.06 0.08 0.73 -0.75 4.49 4.61 2p3nD1 SER 1649 HB2 0.10 -0.01 0.11 -0.04 3.95 4.11 2p3nD1 SER 1649 HB3 -0.00 0.06 -0.04 -0.04 3.93 3.91 2p3nD1 THR 1650 H 0.12 0.61 0.35 -0.55 8.28 8.81 2p3nD1 THR 1650 HA 0.08 0.22 1.00 -0.75 4.39 4.93 2p3nD1 THR 1650 HB 0.04 0.09 -0.08 -0.04 4.32 4.33 2p3nD1 THR 1650 HG23 0.07 -0.08 0.11 -0.04 1.22 1.28 2p3nD1 GLY 1651 H 0.35 0.17 0.27 -0.55 8.43 8.68 2p3nD1 GLY 1651 HA2 -0.01 0.08 0.78 -0.51 4.01 4.35 2p3nD1 GLY 1651 HA3 -0.18 0.03 0.36 -0.51 4.01 3.70 2p3nD1 SER 1652 H -0.31 0.14 0.11 -0.55 8.46 7.85 2p3nD1 SER 1652 HA -0.17 0.15 0.71 -0.75 4.49 4.43 2p3nD1 SER 1652 HB2 -0.10 -0.02 0.22 -0.04 3.95 4.01 2p3nD1 SER 1652 HB3 -0.05 0.07 0.06 -0.04 3.93 3.96 2p3nD1 TYR 1653 H -0.10 0.21 0.17 -0.55 8.29 8.02 2p3nD1 TYR 1653 HA 0.22 0.23 0.83 -0.75 4.56 5.09 2p3nD1 TYR 1653 HB2 0.49 -0.28 0.16 -0.04 3.06 3.40 2p3nD1 TYR 1653 HB3 0.88 0.05 0.12 -0.04 2.98 3.99 2p3nD1 TYR 1653 HD2 0.29 0.03 0.02 -0.04 7.15 7.45 2p3nD1 TYR 1653 HE2 0.08 0.05 0.12 -0.04 6.85 7.06 2p3nD1 VAL 1654 H 0.36 0.20 0.17 -0.55 8.24 8.42 2p3nD1 VAL 1654 HA 0.17 0.12 0.27 -0.75 4.13 3.93 2p3nD1 VAL 1654 HB 0.16 0.00 0.16 -0.04 2.12 2.41 2p3nD1 VAL 1654 HG13 0.28 -0.00 -0.12 -0.04 0.97 1.08 2p3nD1 VAL 1654 HG23 0.12 0.02 0.08 -0.04 0.95 1.14 2p3nD1 ASP 1655 H 0.43 -0.26 -0.35 -0.55 8.40 7.67 2p3nD1 ASP 1655 HA 0.11 0.27 0.85 -0.75 4.63 5.10 2p3nD1 ASP 1655 HB2 0.22 -0.10 -0.02 -0.04 2.71 2.76 2p3nD1 ASP 1655 HB3 0.04 0.08 -0.10 -0.04 2.70 2.69 2p3nD1 PHE 1656 H 0.21 -0.11 0.01 -0.55 8.34 7.90 2p3nD1 PHE 1656 HA -0.26 0.18 0.35 -0.75 4.62 4.13 2p3nD1 PHE 1656 HB2 -0.82 0.00 0.13 -0.04 3.15 2.43 2p3nD1 PHE 1656 HB3 0.24 -0.13 0.16 -0.04 3.06 3.29 2p3nD1 PHE 1656 HD2 -0.42 0.01 -0.06 -0.04 7.28 6.76 2p3nD1 PHE 1656 HE2 -0.44 0.07 -0.07 -0.04 7.38 6.91 2p3nD1 PHE 1656 HZ -0.45 0.00 -0.04 -0.04 7.32 6.79 2p3nD1 THR 1657 H 0.41 0.04 0.00 -0.55 8.28 8.18 2p3nD1 THR 1657 HA 0.16 0.02 0.29 -0.75 4.39 4.11 2p3nD1 THR 1657 HB 0.12 0.04 0.11 -0.04 4.32 4.55 2p3nD1 THR 1657 HG23 0.07 0.02 -0.16 -0.04 1.22 1.11 2p3nD1 GLY 1658 H 0.08 0.18 -0.14 -0.55 8.43 8.00 2p3nD1 GLY 1658 HA2 0.04 0.03 0.33 -0.51 4.01 3.90 2p3nD1 GLY 1658 HA3 0.03 0.10 0.26 -0.51 4.01 3.89 2p3nD1 LYS 1659 H -0.03 0.35 -0.28 -0.55 8.42 7.90 2p3nD1 LYS 1659 HA -0.06 0.02 0.45 -0.75 4.32 3.97 2p3nD1 LYS 1659 HB2 -0.23 0.10 0.21 -0.04 1.87 1.90 2p3nD1 LYS 1659 HB3 -0.15 -0.05 0.04 -0.04 1.79 1.59 2p3nD1 LYS 1659 HG2 -0.05 0.18 0.12 -0.04 1.46 1.67 2p3nD1 LYS 1659 HG3 -0.10 0.00 0.00 -0.04 1.46 1.32 2p3nD1 LYS 1659 HD2 -0.06 0.00 0.02 -0.04 1.69 1.61 2p3nD1 LYS 1659 HD3 -0.04 -0.08 -0.00 -0.04 1.68 1.52 2p3nD1 LYS 1659 HE2 -0.02 0.07 -0.03 -0.04 2.99 2.97 2p3nD1 LYS 1659 HE3 -0.02 -0.00 0.00 -0.04 2.99 2.94 2p3nD1 PHE 1660 H -0.12 0.63 0.06 -0.55 8.34 8.35 2p3nD1 PHE 1660 HA -0.25 -0.00 0.27 -0.75 4.62 3.89 2p3nD1 PHE 1660 HB2 -0.67 -0.02 -0.03 -0.04 3.15 2.40 2p3nD1 PHE 1660 HB3 -0.14 0.07 0.01 -0.04 3.06 2.96 2p3nD1 PHE 1660 HD2 -0.18 0.03 -0.27 -0.04 7.28 6.81 2p3nD1 PHE 1660 HE2 0.12 -0.03 -0.16 -0.04 7.38 7.28 2p3nD1 PHE 1660 HZ 0.45 -0.04 -0.10 -0.04 7.32 7.60 2p3nD1 ILE 1661 H 0.11 0.65 -0.26 -0.55 8.25 8.20 2p3nD1 ILE 1661 HA 0.12 -0.03 0.27 -0.75 4.18 3.79 2p3nD1 ILE 1661 HB 0.04 0.19 0.07 -0.04 1.89 2.15 2p3nD1 ILE 1661 HG12 0.12 0.31 -0.20 -0.04 1.49 1.68 2p3nD1 ILE 1661 HG13 0.07 -0.05 -0.16 -0.04 1.21 1.03 2p3nD1 ILE 1661 HG23 0.04 -0.01 -0.11 -0.04 0.93 0.81 2p3nD1 ILE 1661 HD13 0.14 -0.02 -0.16 -0.04 0.88 0.80 2p3nD1 GLU 1662 H -0.02 0.50 -0.15 -0.55 8.60 8.38 2p3nD1 GLU 1662 HA -0.03 0.00 0.48 -0.75 4.29 3.99 2p3nD1 GLU 1662 HB2 -0.05 0.18 0.32 -0.04 2.09 2.50 2p3nD1 GLU 1662 HB3 -0.05 -0.04 0.01 -0.04 1.99 1.87 2p3nD1 GLU 1662 HG2 -0.02 -0.05 0.06 -0.04 2.34 2.29 2p3nD1 GLU 1662 HG3 -0.01 0.03 0.07 -0.04 2.34 2.39 2p3nD1 ARG 1663 H -0.14 0.68 0.03 -0.55 8.46 8.48 2p3nD1 ARG 1663 HA -0.11 0.09 0.54 -0.75 4.34 4.11 2p3nD1 ARG 1663 HB2 -0.22 0.03 0.02 -0.04 1.90 1.68 2p3nD1 ARG 1663 HB3 -0.17 -0.05 0.16 -0.04 1.80 1.69 2p3nD1 ARG 1663 HG2 -0.10 -0.00 -0.01 -0.04 1.67 1.51 2p3nD1 ARG 1663 HG3 -0.11 0.03 0.00 -0.04 1.67 1.55 2p3nD1 ARG 1663 HD2 -0.12 -0.00 -0.09 -0.04 3.22 2.97 2p3nD1 ARG 1663 HD3 -0.15 -0.03 -0.05 -0.04 3.22 2.94 2p3nD1 MET 1664 H -0.14 0.18 -0.78 -0.55 8.47 7.18 2p3nD1 MET 1664 HA -0.17 0.10 0.83 -0.75 4.52 4.53 2p3nD1 MET 1664 HB2 -0.69 0.04 -0.22 -0.04 2.15 1.24 2p3nD1 MET 1664 HB3 -0.24 0.07 -0.06 -0.04 2.03 1.75 2p3nD1 MET 1664 HG2 -0.19 -0.09 -0.13 -0.04 2.63 2.19 2p3nD1 MET 1664 HG3 0.02 -0.04 -0.06 -0.04 2.56 2.43 2p3nD1 MET 1664 HE3 -0.59 -0.02 -0.07 -0.04 2.10 1.38 2p3nD1 GLU 1665 H -0.05 0.40 0.11 -0.55 8.60 8.51 2p3nD1 GLU 1665 HA 0.01 0.09 0.44 -0.75 4.29 4.07 2p3nD1 GLU 1665 HB2 -0.01 0.25 0.23 -0.04 2.09 2.53 2p3nD1 GLU 1665 HB3 0.00 -0.00 -0.02 -0.04 1.99 1.93 2p3nD1 GLU 1665 HG2 0.04 -0.07 0.03 -0.04 2.34 2.30 2p3nD1 GLU 1665 HG3 0.02 -0.03 0.03 -0.04 2.34 2.32 2p3nD1 LYS 1666 H -0.03 0.13 -0.11 -0.55 8.42 7.85 2p3nD1 LYS 1666 HA -0.01 0.19 0.61 -0.75 4.32 4.36 2p3nD1 LYS 1666 HB2 -0.02 0.00 0.04 -0.04 1.87 1.85 2p3nD1 LYS 1666 HB3 -0.02 0.01 0.06 -0.04 1.79 1.80 2p3nD1 LYS 1666 HG2 -0.04 0.03 0.03 -0.04 1.46 1.43 2p3nD1 LYS 1666 HG3 -0.04 0.00 -0.18 -0.04 1.46 1.20 2p3nD1 LYS 1666 HD2 -0.03 0.00 -0.00 -0.04 1.69 1.62 2p3nD1 LYS 1666 HD3 -0.04 0.01 -0.03 -0.04 1.68 1.57 2p3nD1 LYS 1666 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.89 2p3nD1 LYS 1666 HE3 -0.03 -0.02 -0.03 -0.04 2.99 2.87 2p3nD1 ARG 1667 H -0.03 0.04 -0.58 -0.55 8.46 7.33 2p3nD1 ARG 1667 HA -0.02 0.09 0.50 -0.75 4.34 4.16 2p3nD1 ARG 1667 HB2 -0.07 0.08 -0.02 -0.04 1.90 1.85 2p3nD1 ARG 1667 HB3 -0.05 -0.11 -0.03 -0.04 1.80 1.58 2p3nD1 ARG 1667 HG2 -0.06 -0.04 -0.16 -0.04 1.67 1.38 2p3nD1 ARG 1667 HG3 -0.09 0.10 -0.02 -0.04 1.67 1.61 2p3nD1 ARG 1667 HD2 -0.04 -0.03 0.03 -0.04 3.22 3.14 2p3nD1 ARG 1667 HD3 -0.05 0.01 -0.03 -0.04 3.22 3.11 2p3nD1 THR 1668 H 0.02 0.29 -0.35 -0.55 8.28 7.69 2p3nD1 THR 1668 HA 0.05 0.16 0.61 -0.75 4.39 4.46 2p3nD1 THR 1668 HB 0.13 -0.11 -0.33 -0.04 4.32 3.97 2p3nD1 THR 1668 HG23 0.11 0.07 -0.27 -0.04 1.22 1.08 2p3nD1 ARG 1669 H 0.06 0.33 0.18 -0.55 8.46 8.47 2p3nD1 ARG 1669 HA 0.03 0.03 0.43 -0.75 4.34 4.07 2p3nD1 ARG 1669 HB2 0.04 0.24 0.24 -0.04 1.90 2.38 2p3nD1 ARG 1669 HB3 0.02 -0.07 -0.02 -0.04 1.80 1.70 2p3nD1 ARG 1669 HG2 0.02 -0.06 0.04 -0.04 1.67 1.63 2p3nD1 ARG 1669 HG3 0.03 0.08 0.05 -0.04 1.67 1.79 2p3nD1 ARG 1669 HD2 0.04 0.04 -0.28 -0.04 3.22 2.97 2p3nD1 ARG 1669 HD3 0.02 -0.06 -0.08 -0.04 3.22 3.06 2p3nD1 ARG 1670 H 0.04 0.22 0.09 -0.55 8.46 8.26 2p3nD1 ARG 1670 HA 0.04 0.14 0.46 -0.75 4.34 4.23 2p3nD1 ARG 1670 HB2 0.02 -0.06 -0.14 -0.04 1.90 1.69 2p3nD1 ARG 1670 HB3 0.03 -0.02 -0.11 -0.04 1.80 1.66 2p3nD1 ARG 1670 HG2 0.02 -0.06 0.10 -0.04 1.67 1.70 2p3nD1 ARG 1670 HG3 0.02 0.57 0.16 -0.04 1.67 2.39 2p3nD1 ARG 1670 HD2 0.02 -0.03 -0.12 -0.04 3.22 3.04 2p3nD1 ARG 1670 HD3 0.02 -0.05 -0.05 -0.04 3.22 3.09 2p3nD1 ILE 1671 H 0.05 0.26 0.10 -0.55 8.25 8.12 2p3nD1 ILE 1671 HA 0.05 0.21 0.73 -0.75 4.18 4.42 2p3nD1 ILE 1671 HB 0.12 0.00 -0.00 -0.04 1.89 1.97 2p3nD1 ILE 1671 HG12 0.11 0.02 -0.42 -0.04 1.49 1.16 2p3nD1 ILE 1671 HG13 0.16 0.04 -0.24 -0.04 1.21 1.12 2p3nD1 ILE 1671 HG23 0.26 -0.03 -0.35 -0.04 0.93 0.77 2p3nD1 ILE 1671 HD13 0.31 -0.01 -0.18 -0.04 0.88 0.96 2p3nD1 ARG 1672 H 0.02 0.62 0.33 -0.55 8.46 8.88 2p3nD1 ARG 1672 HA 0.04 0.21 0.91 -0.75 4.34 4.75 2p3nD1 ARG 1672 HB2 0.01 0.02 0.06 -0.04 1.90 1.94 2p3nD1 ARG 1672 HB3 0.02 -0.05 -0.09 -0.04 1.80 1.64 2p3nD1 ARG 1672 HG2 0.02 -0.03 -0.35 -0.04 1.67 1.26 2p3nD1 ARG 1672 HG3 0.01 0.05 -0.11 -0.04 1.67 1.59 2p3nD1 ARG 1672 HD2 0.03 -0.01 -0.08 -0.04 3.22 3.11 2p3nD1 ARG 1672 HD3 0.03 -0.01 -0.05 -0.04 3.22 3.15 2p3nD1 ILE 1673 H 0.03 0.32 0.05 -0.55 8.25 8.10 2p3nD1 ILE 1673 HA 0.04 0.24 0.88 -0.75 4.18 4.58 2p3nD1 ILE 1673 HB 0.02 0.06 0.13 -0.04 1.89 2.05 2p3nD1 ILE 1673 HG12 0.04 0.03 -0.21 -0.04 1.49 1.31 2p3nD1 ILE 1673 HG13 0.05 -0.02 -0.51 -0.04 1.21 0.69 2p3nD1 ILE 1673 HG23 -0.00 -0.00 -0.16 -0.04 0.93 0.72 2p3nD1 ILE 1673 HD13 0.04 -0.00 -0.14 -0.04 0.88 0.74 2p3nD1 LEU 1674 H -0.02 0.11 0.02 -0.55 8.37 7.94 2p3nD1 LEU 1674 HA -0.00 0.26 0.72 -0.75 4.35 4.57 2p3nD1 LEU 1674 HB2 -0.14 -0.15 0.01 -0.04 1.64 1.32 2p3nD1 LEU 1674 HB3 -0.09 0.06 -0.06 -0.04 1.64 1.51 2p3nD1 LEU 1674 HG -0.03 -0.07 -0.22 -0.04 1.64 1.28 2p3nD1 LEU 1674 HD13 -0.09 0.02 -0.13 -0.04 0.93 0.68 2p3nD1 LEU 1674 HD23 0.02 0.05 -0.14 -0.04 0.89 0.78 2p3nD1 GLY 1675 H -0.03 -0.00 0.05 -0.55 8.43 7.91 2p3nD1 GLY 1675 HA2 0.01 -0.04 0.31 -0.51 4.01 3.78 2p3nD1 GLY 1675 HA3 0.02 0.34 0.88 -0.51 4.01 4.74 2p3nD1 SER 1676 H -0.10 0.08 -0.15 -0.55 8.46 7.75 2p3nD1 SER 1676 HA -0.01 0.07 0.56 -0.75 4.49 4.36 2p3nD1 SER 1676 HB2 -0.03 0.44 -0.31 -0.04 3.95 4.01 2p3nD1 SER 1676 HB3 -0.17 -0.02 -0.13 -0.04 3.93 3.57 2p3nD1 ALA 1677 H 0.02 0.21 -0.00 -0.55 8.40 8.08 2p3nD1 ALA 1677 HA -0.00 0.07 0.27 -0.75 4.34 3.92 2p3nD1 ALA 1677 HB3 0.14 0.03 0.03 -0.04 1.41 1.57 2p3nD1 ALA 1678 H -0.05 0.09 -0.14 -0.55 8.40 7.75 2p3nD1 ALA 1678 HA -0.12 0.06 0.38 -0.75 4.34 3.90 2p3nD1 ALA 1678 HB3 -0.05 0.04 -0.03 -0.04 1.41 1.32 2p3nD1 LEU 1679 H -0.23 0.10 -0.39 -0.55 8.37 7.30 2p3nD1 LEU 1679 HA -0.33 0.12 0.33 -0.75 4.35 3.71 2p3nD1 LEU 1679 HB2 -0.30 -0.03 -0.13 -0.04 1.64 1.13 2p3nD1 LEU 1679 HB3 -0.43 0.05 -0.09 -0.04 1.64 1.13 2p3nD1 LEU 1679 HG -1.18 0.01 -0.22 -0.04 1.64 0.21 2p3nD1 LEU 1679 HD13 -0.27 0.01 -0.13 -0.04 0.93 0.50 2p3nD1 LEU 1679 HD23 -0.33 0.02 -0.15 -0.04 0.89 0.38 2p3nD1 ASN 1680 H -0.49 0.57 -0.16 -0.55 8.53 7.89 2p3nD1 ASN 1680 HA -0.58 0.10 0.28 -0.75 4.76 3.81 2p3nD1 ASN 1680 HB2 -0.67 0.01 -0.08 -0.04 2.88 2.09 2p3nD1 ASN 1680 HB3 -2.07 0.04 -0.13 -0.04 2.79 0.59 2p3nD1 ASN 1680 HD21 -0.13 0.09 -0.09 -0.04 7.03 6.86 2p3nD1 ASN 1680 HD22 -0.27 -0.18 -0.10 -0.04 7.74 7.15 2p3nD1 ALA 1681 H -0.54 0.55 -0.26 -0.55 8.40 7.60 2p3nD1 ALA 1681 HA -0.38 0.05 0.34 -0.75 4.34 3.59 2p3nD1 ALA 1681 HB3 -0.71 0.01 -0.06 -0.04 1.41 0.61 2p3nD1 ALA 1682 H -0.25 0.42 -0.30 -0.55 8.40 7.73 2p3nD1 ALA 1682 HA -0.05 0.02 0.28 -0.75 4.34 3.83 2p3nD1 ALA 1682 HB3 -0.12 0.03 -0.01 -0.04 1.41 1.28 2p3nD1 TYR 1683 H -0.04 0.27 -0.72 -0.55 8.29 7.25 2p3nD1 TYR 1683 HA -0.06 0.07 0.39 -0.75 4.56 4.20 2p3nD1 TYR 1683 HB2 -0.19 0.15 0.04 -0.04 3.06 3.03 2p3nD1 TYR 1683 HB3 -0.09 -0.06 -0.16 -0.04 2.98 2.63 2p3nD1 TYR 1683 HD2 -0.11 -0.04 -0.23 -0.04 7.15 6.72 2p3nD1 TYR 1683 HE2 -0.09 -0.00 -0.13 -0.04 6.85 6.58 2p3nD1 VAL 1684 H 0.04 0.34 -0.35 -0.55 8.24 7.71 2p3nD1 VAL 1684 HA 0.09 0.34 0.39 -0.75 4.13 4.19 2p3nD1 VAL 1684 HB 0.19 -0.02 -0.27 -0.04 2.12 1.98 2p3nD1 VAL 1684 HG13 0.19 -0.00 -0.29 -0.04 0.97 0.83 2p3nD1 VAL 1684 HG23 0.18 0.15 -0.12 -0.04 0.95 1.12 2p3nD1 GLY 1685 H 0.06 0.25 -0.35 -0.55 8.43 7.84 2p3nD1 GLY 1685 HA2 0.06 0.06 0.25 -0.51 4.01 3.88 2p3nD1 GLY 1685 HA3 0.04 0.01 0.04 -0.51 4.01 3.59 2p3nD1 ALA 1686 H 0.04 0.22 -0.45 -0.55 8.40 7.67 2p3nD1 ALA 1686 HA 0.06 0.07 0.34 -0.75 4.34 4.05 2p3nD1 ALA 1686 HB3 0.05 -0.03 0.00 -0.04 1.41 1.39 2p3nD1 GLY 1687 H 0.03 0.22 -0.68 -0.55 8.43 7.45 2p3nD1 GLY 1687 HA2 0.03 -0.07 0.34 -0.51 4.01 3.80 2p3nD1 GLY 1687 HA3 0.01 0.21 0.42 -0.51 4.01 4.13 2p3nD1 ARG 1688 H -0.07 0.34 -0.14 -0.55 8.46 8.04 2p3nD1 ARG 1688 HA -0.09 0.13 0.52 -0.75 4.34 4.15 2p3nD1 ARG 1688 HB2 -0.43 -0.06 -0.01 -0.04 1.90 1.36 2p3nD1 ARG 1688 HB3 -0.30 -0.04 -0.01 -0.04 1.80 1.41 2p3nD1 ARG 1688 HG2 -0.19 0.03 -0.07 -0.04 1.67 1.40 2p3nD1 ARG 1688 HG3 -0.17 0.08 -0.21 -0.04 1.67 1.34 2p3nD1 ARG 1688 HD2 -0.88 -0.06 -0.08 -0.04 3.22 2.16 2p3nD1 ARG 1688 HD3 -0.76 -0.04 -0.07 -0.04 3.22 2.30 2p3nD1 VAL 1689 H 0.01 0.32 -0.17 -0.55 8.24 7.84 2p3nD1 VAL 1689 HA -0.01 0.19 0.71 -0.75 4.13 4.27 2p3nD1 VAL 1689 HB 0.06 -0.10 -0.29 -0.04 2.12 1.74 2p3nD1 VAL 1689 HG13 0.00 -0.06 -0.26 -0.04 0.97 0.61 2p3nD1 VAL 1689 HG23 -0.01 0.06 -0.11 -0.04 0.95 0.84 2p3nD1 ASP 1690 H -0.01 0.54 0.27 -0.55 8.40 8.65 2p3nD1 ASP 1690 HA 0.15 0.16 0.79 -0.75 4.63 4.98 2p3nD1 ASP 1690 HB2 0.27 -0.05 0.04 -0.04 2.71 2.93 2p3nD1 ASP 1690 HB3 0.26 -0.03 0.06 -0.04 2.70 2.95 2p3nD1 PHE 1691 H -0.15 0.34 0.15 -0.55 8.34 8.14 2p3nD1 PHE 1691 HA 0.23 0.20 0.52 -0.75 4.62 4.82 2p3nD1 PHE 1691 HB2 0.18 0.07 0.13 -0.04 3.15 3.48 2p3nD1 PHE 1691 HB3 0.14 -0.01 0.03 -0.04 3.06 3.19 2p3nD1 PHE 1691 HD2 0.18 -0.01 -0.30 -0.04 7.28 7.11 2p3nD1 PHE 1691 HE2 0.28 0.04 -0.12 -0.04 7.38 7.53 2p3nD1 PHE 1691 HZ 0.09 0.11 -0.08 -0.04 7.32 7.40 2p3nD1 PHE 1692 H 0.51 0.65 0.28 -0.55 8.34 9.22 2p3nD1 PHE 1692 HA 0.09 0.22 0.80 -0.75 4.62 4.99 2p3nD1 PHE 1692 HB2 0.02 0.12 -0.29 -0.04 3.15 2.96 2p3nD1 PHE 1692 HB3 0.12 -0.06 -0.08 -0.04 3.06 2.99 2p3nD1 PHE 1692 HD2 -0.25 0.02 -0.28 -0.04 7.28 6.73 2p3nD1 PHE 1692 HE2 -0.07 -0.02 -0.30 -0.04 7.38 6.95 2p3nD1 PHE 1692 HZ 0.02 -0.14 -0.17 -0.04 7.32 7.00 2p3nD1 VAL 1693 H -0.08 0.53 0.30 -0.55 8.24 8.45 2p3nD1 VAL 1693 HA 0.02 0.31 1.18 -0.75 4.13 4.88 2p3nD1 VAL 1693 HB 0.07 0.05 0.07 -0.04 2.12 2.26 2p3nD1 VAL 1693 HG13 0.27 0.01 -0.12 -0.04 0.97 1.09 2p3nD1 VAL 1693 HG23 -0.24 0.00 -0.01 -0.04 0.95 0.66 2p3nD1 THR 1694 H 0.07 0.71 0.27 -0.55 8.28 8.79 2p3nD1 THR 1694 HA 0.03 0.04 0.89 -0.75 4.39 4.61 2p3nD1 THR 1694 HB -0.29 -0.01 -0.29 -0.04 4.32 3.68 2p3nD1 THR 1694 HG23 0.13 0.01 -0.19 -0.04 1.22 1.12 2p3nD1 TRP 1695 H -0.79 0.16 0.15 -0.55 7.97 6.94 2p3nD1 TRP 1695 HA -0.42 0.13 0.91 -0.75 4.62 4.48 2p3nD1 TRP 1695 HB2 -1.12 0.01 -0.02 -0.04 3.23 2.06 2p3nD1 TRP 1695 HB3 -1.50 -0.08 0.15 -0.04 3.23 1.76 2p3nD1 TRP 1695 HD1 -0.17 -0.01 0.09 -0.04 7.22 7.09 2p3nD1 TRP 1695 HE1 -0.03 0.06 0.02 -0.04 10.20 10.21 2p3nD1 TRP 1695 HE3 -0.20 -0.08 0.04 -0.04 7.59 7.31 2p3nD1 TRP 1695 HZ2 0.03 0.11 0.01 -0.04 7.44 7.55 2p3nD1 TRP 1695 HZ3 0.17 -0.24 0.04 -0.04 7.13 7.06 2p3nD1 TRP 1695 HH2 0.08 0.07 -0.01 -0.04 7.19 7.29 2p3nD1 ARG 1696 H -0.44 0.26 0.20 -0.55 8.46 7.93 2p3nD1 ARG 1696 HA -0.42 0.01 0.45 -0.75 4.34 3.62 2p3nD1 ARG 1696 HB2 -0.39 0.19 0.49 -0.04 1.90 2.15 2p3nD1 ARG 1696 HB3 -0.38 -0.00 0.11 -0.04 1.80 1.48 2p3nD1 ARG 1696 HG2 -1.02 0.04 0.01 -0.04 1.67 0.66 2p3nD1 ARG 1696 HG3 -2.07 -0.14 -0.37 -0.04 1.67 -0.95 2p3nD1 ARG 1696 HD2 -0.54 -0.02 0.02 -0.04 3.22 2.64 2p3nD1 ARG 1696 HD3 -0.48 0.04 0.02 -0.04 3.22 2.76 2p3nD1 ILE 1697 H -0.19 0.23 0.23 -0.55 8.25 7.97 2p3nD1 ILE 1697 HA -0.14 0.09 0.57 -0.75 4.18 3.95 2p3nD1 ILE 1697 HB -0.06 0.05 -0.73 -0.04 1.89 1.11 2p3nD1 ILE 1697 HG12 -0.13 -0.03 -0.19 -0.04 1.49 1.10 2p3nD1 ILE 1697 HG13 -0.21 -0.14 0.09 -0.04 1.21 0.91 2p3nD1 ILE 1697 HG23 -0.05 -0.03 -0.36 -0.04 0.93 0.45 2p3nD1 ILE 1697 HD13 0.01 -0.00 0.05 -0.04 0.88 0.89 2p3nD1 ASN 1698 H -0.38 0.10 0.18 -0.55 8.53 7.88 2p3nD1 ASN 1698 HA -0.46 0.34 0.96 -0.75 4.76 4.85 2p3nD1 ASN 1698 HB2 -1.51 -0.09 0.08 -0.04 2.88 1.32 2p3nD1 ASN 1698 HB3 -2.18 0.01 0.08 -0.04 2.79 0.66 2p3nD1 ASN 1698 HD21 -0.08 0.08 -0.10 -0.04 7.03 6.89 2p3nD1 ASN 1698 HD22 -0.13 -0.07 -0.06 -0.04 7.74 7.43 2p3nD1 PRO 1699 HA -0.28 0.19 0.44 -0.51 4.44 4.28 2p3nD1 PRO 1699 HB2 -0.12 -0.02 -0.03 -0.04 2.28 2.07 2p3nD1 PRO 1699 HB3 -0.31 0.20 0.09 -0.04 2.02 1.96 2p3nD1 PRO 1699 HG2 -0.08 -0.03 0.05 -0.04 2.03 1.92 2p3nD1 PRO 1699 HG3 0.18 0.12 0.05 -0.04 2.03 2.34 2p3nD1 PRO 1699 HD2 -0.63 0.09 0.25 -0.04 3.68 3.34 2p3nD1 PRO 1699 HD3 -0.13 0.22 0.23 -0.04 3.65 3.92 2p3nD1 TRP 1700 H -0.63 0.15 -0.37 -0.55 7.97 6.58 2p3nD1 TRP 1700 HA 0.00 0.08 0.40 -0.75 4.62 4.35 2p3nD1 TRP 1700 HB2 0.04 0.02 -0.22 -0.04 3.23 3.04 2p3nD1 TRP 1700 HB3 0.07 0.08 -0.01 -0.04 3.23 3.34 2p3nD1 TRP 1700 HD1 0.02 -0.03 -0.38 -0.04 7.22 6.78 2p3nD1 TRP 1700 HE1 0.02 0.01 0.00 -0.04 10.20 10.19 2p3nD1 TRP 1700 HE3 0.14 0.03 -0.13 -0.04 7.59 7.59 2p3nD1 TRP 1700 HZ2 0.01 0.02 0.02 -0.04 7.44 7.45 2p3nD1 TRP 1700 HZ3 -0.04 0.08 -0.04 -0.04 7.13 7.09 2p3nD1 TRP 1700 HH2 -0.14 0.06 0.03 -0.04 7.19 7.10 2p3nD1 ASP 1701 H -0.40 0.64 -0.21 -0.55 8.40 7.89 2p3nD1 ASP 1701 HA 0.13 0.04 0.55 -0.75 4.63 4.60 2p3nD1 ASP 1701 HB2 -0.23 0.21 0.15 -0.04 2.71 2.79 2p3nD1 ASP 1701 HB3 -0.03 -0.05 -0.01 -0.04 2.70 2.57 2p3nD1 ILE 1702 H -0.21 0.27 -0.20 -0.55 8.25 7.57 2p3nD1 ILE 1702 HA -0.06 0.13 0.76 -0.75 4.18 4.25 2p3nD1 ILE 1702 HB 0.01 -0.00 -0.04 -0.04 1.89 1.82 2p3nD1 ILE 1702 HG12 -1.06 0.04 -0.28 -0.04 1.49 0.14 2p3nD1 ILE 1702 HG13 -0.39 -0.09 -0.24 -0.04 1.21 0.44 2p3nD1 ILE 1702 HG23 0.01 -0.00 -0.40 -0.04 0.93 0.50 2p3nD1 ILE 1702 HD13 -0.67 0.05 -0.31 -0.04 0.88 -0.09 2p3nD1 ALA 1703 H -0.06 0.33 -0.06 -0.55 8.40 8.07 2p3nD1 ALA 1703 HA -0.09 0.09 0.43 -0.75 4.34 4.02 2p3nD1 ALA 1703 HB3 -0.06 0.05 0.07 -0.04 1.41 1.42 2p3nD1 ALA 1704 H 0.01 0.12 -0.18 -0.55 8.40 7.80 2p3nD1 ALA 1704 HA 0.03 0.12 0.40 -0.75 4.34 4.13 2p3nD1 ALA 1704 HB3 0.03 0.03 -0.14 -0.04 1.41 1.28 2p3nD1 GLY 1705 H -0.01 0.01 -0.46 -0.55 8.43 7.42 2p3nD1 GLY 1705 HA2 -0.04 0.10 0.21 -0.51 4.01 3.77 2p3nD1 GLY 1705 HA3 -0.10 0.04 0.09 -0.51 4.01 3.52 2p3nD1 LEU 1706 H 0.11 0.41 -0.48 -0.55 8.37 7.86 2p3nD1 LEU 1706 HA 0.36 0.01 0.22 -0.75 4.35 4.19 2p3nD1 LEU 1706 HB2 0.11 0.09 -0.01 -0.04 1.64 1.79 2p3nD1 LEU 1706 HB3 0.05 0.12 0.10 -0.04 1.64 1.87 2p3nD1 LEU 1706 HG 0.08 -0.00 -0.23 -0.04 1.64 1.44 2p3nD1 LEU 1706 HD13 0.12 0.06 -0.31 -0.04 0.93 0.76 2p3nD1 LEU 1706 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.80 2p3nD1 ILE 1707 H 0.05 0.32 -0.19 -0.55 8.25 7.88 2p3nD1 ILE 1707 HA 0.05 0.06 0.30 -0.75 4.18 3.84 2p3nD1 ILE 1707 HB 0.02 0.02 -0.06 -0.04 1.89 1.83 2p3nD1 ILE 1707 HG12 0.05 0.02 -0.49 -0.04 1.49 1.03 2p3nD1 ILE 1707 HG13 0.03 -0.02 -0.09 -0.04 1.21 1.09 2p3nD1 ILE 1707 HG23 0.04 0.01 -0.12 -0.04 0.93 0.82 2p3nD1 ILE 1707 HD13 0.03 -0.02 -0.34 -0.04 0.88 0.51 2p3nD1 ILE 1708 H 0.06 0.42 -0.38 -0.55 8.25 7.79 2p3nD1 ILE 1708 HA 0.05 0.05 0.27 -0.75 4.18 3.79 2p3nD1 ILE 1708 HB 0.02 0.01 -0.02 -0.04 1.89 1.86 2p3nD1 ILE 1708 HG12 0.05 -0.05 -0.32 -0.04 1.49 1.12 2p3nD1 ILE 1708 HG13 0.05 0.08 -0.08 -0.04 1.21 1.22 2p3nD1 ILE 1708 HG23 -0.00 0.00 -0.23 -0.04 0.93 0.66 2p3nD1 ILE 1708 HD13 0.01 -0.04 -0.39 -0.04 0.88 0.41 2p3nD1 VAL 1709 H 0.11 0.58 -0.20 -0.55 8.24 8.18 2p3nD1 VAL 1709 HA 0.09 0.04 0.31 -0.75 4.13 3.82 2p3nD1 VAL 1709 HB 0.29 0.10 -0.06 -0.04 2.12 2.40 2p3nD1 VAL 1709 HG13 0.23 -0.04 -0.21 -0.04 0.97 0.91 2p3nD1 VAL 1709 HG23 0.20 0.00 -0.06 -0.04 0.95 1.05 2p3nD1 LYS 1710 H 0.09 0.36 -0.35 -0.55 8.42 7.97 2p3nD1 LYS 1710 HA 0.05 0.21 0.47 -0.75 4.32 4.30 2p3nD1 LYS 1710 HB2 0.05 0.01 0.12 -0.04 1.87 2.01 2p3nD1 LYS 1710 HB3 0.03 -0.02 -0.01 -0.04 1.79 1.75 2p3nD1 LYS 1710 HG2 0.03 0.04 0.02 -0.04 1.46 1.51 2p3nD1 LYS 1710 HG3 0.07 0.04 -0.04 -0.04 1.46 1.49 2p3nD1 LYS 1710 HD2 0.04 -0.06 -0.12 -0.04 1.69 1.51 2p3nD1 LYS 1710 HD3 0.02 -0.00 0.00 -0.04 1.68 1.65 2p3nD1 LYS 1710 HE2 -0.00 -0.05 0.09 -0.04 2.99 2.99 2p3nD1 LYS 1710 HE3 0.04 -0.06 -0.01 -0.04 2.99 2.92 2p3nD1 GLU 1711 H 0.05 0.74 -0.01 -0.55 8.60 8.83 2p3nD1 GLU 1711 HA 0.03 0.01 0.45 -0.75 4.29 4.02 2p3nD1 GLU 1711 HB2 0.05 0.15 -0.04 -0.04 2.09 2.21 2p3nD1 GLU 1711 HB3 0.05 -0.22 -0.02 -0.04 1.99 1.76 2p3nD1 GLU 1711 HG2 0.05 0.15 -0.02 -0.04 2.34 2.47 2p3nD1 GLU 1711 HG3 0.07 -0.04 -0.36 -0.04 2.34 1.96 2p3nD1 ALA 1712 H 0.04 0.14 -0.92 -0.55 8.40 7.11 2p3nD1 ALA 1712 HA -0.01 0.19 0.81 -0.75 4.34 4.58 2p3nD1 ALA 1712 HB3 0.03 -0.00 0.11 -0.04 1.41 1.51 2p3nD1 GLY 1713 H 0.02 0.49 -0.33 -0.55 8.43 8.06 2p3nD1 GLY 1713 HA2 0.02 -0.01 0.35 -0.51 4.01 3.86 2p3nD1 GLY 1713 HA3 0.02 0.06 0.53 -0.51 4.01 4.10 2p3nD1 GLY 1714 H 0.06 0.47 0.00 -0.55 8.43 8.41 2p3nD1 GLY 1714 HA2 0.06 0.15 0.60 -0.51 4.01 4.31 2p3nD1 GLY 1714 HA3 0.10 0.09 0.38 -0.51 4.01 4.07 2p3nD1 MET 1715 H 0.09 0.25 0.15 -0.55 8.47 8.42 2p3nD1 MET 1715 HA -0.02 0.22 0.89 -0.75 4.52 4.86 2p3nD1 MET 1715 HB2 -0.25 0.01 -0.03 -0.04 2.15 1.84 2p3nD1 MET 1715 HB3 -0.10 0.15 -0.13 -0.04 2.03 1.90 2p3nD1 MET 1715 HG2 -0.05 -0.15 0.02 -0.04 2.63 2.42 2p3nD1 MET 1715 HG3 -0.87 -0.03 -0.10 -0.04 2.56 1.52 2p3nD1 MET 1715 HE3 -0.41 0.01 -0.09 -0.04 2.10 1.57 2p3nD1 VAL 1716 H -0.05 0.26 0.11 -0.55 8.24 8.01 2p3nD1 VAL 1716 HA -0.07 0.37 1.02 -0.75 4.13 4.69 2p3nD1 VAL 1716 HB -0.02 0.02 0.10 -0.04 2.12 2.17 2p3nD1 VAL 1716 HG13 -0.46 -0.03 -0.24 -0.04 0.97 0.21 2p3nD1 VAL 1716 HG23 0.17 0.00 -0.21 -0.04 0.95 0.87 2p3nD1 THR 1717 H 0.04 0.50 0.21 -0.55 8.28 8.48 2p3nD1 THR 1717 HA -0.11 0.11 0.74 -0.75 4.39 4.37 2p3nD1 THR 1717 HB -0.00 0.16 -0.55 -0.04 4.32 3.88 2p3nD1 THR 1717 HG23 -0.17 -0.02 -0.38 -0.04 1.22 0.61 2p3nD1 ASP 1718 H -0.15 0.68 0.02 -0.55 8.40 8.40 2p3nD1 ASP 1718 HA -0.40 0.44 0.42 -0.75 4.63 4.34 2p3nD1 ASP 1718 HB2 -0.26 -0.19 0.21 -0.04 2.71 2.43 2p3nD1 ASP 1718 HB3 -0.34 0.07 0.16 -0.04 2.70 2.55 2p3nD1 PHE 1719 H -0.15 0.10 0.06 -0.55 8.34 7.78 2p3nD1 PHE 1719 HA -0.04 0.13 0.27 -0.75 4.62 4.23 2p3nD1 PHE 1719 HB2 -0.03 -0.04 0.07 -0.04 3.15 3.11 2p3nD1 PHE 1719 HB3 -0.01 0.09 -0.02 -0.04 3.06 3.08 2p3nD1 PHE 1719 HD2 -0.03 0.05 -0.18 -0.04 7.28 7.07 2p3nD1 PHE 1719 HE2 -0.17 0.09 -0.04 -0.04 7.38 7.21 2p3nD1 PHE 1719 HZ -0.41 -0.06 -0.22 -0.04 7.32 6.60 2p3nD1 SER 1720 H 0.04 -0.00 -0.28 -0.55 8.46 7.67 2p3nD1 SER 1720 HA 0.05 0.18 0.40 -0.75 4.49 4.36 2p3nD1 SER 1720 HB2 0.01 0.08 0.11 -0.04 3.95 4.11 2p3nD1 SER 1720 HB3 0.01 -0.02 0.06 -0.04 3.93 3.95 2p3nD1 GLY 1721 H 0.06 0.43 -0.70 -0.55 8.43 7.67 2p3nD1 GLY 1721 HA2 0.10 0.01 0.17 -0.51 4.01 3.78 2p3nD1 GLY 1721 HA3 0.04 0.16 0.57 -0.51 4.01 4.27 2p3nD1 LYS 1722 H -0.01 -0.06 -0.61 -0.55 8.42 7.19 2p3nD1 LYS 1722 HA -0.03 0.07 0.42 -0.75 4.32 4.03 2p3nD1 LYS 1722 HB2 -0.03 -0.05 0.02 -0.04 1.87 1.77 2p3nD1 LYS 1722 HB3 -0.06 0.07 -0.00 -0.04 1.79 1.75 2p3nD1 LYS 1722 HG2 -0.04 -0.01 0.07 -0.04 1.46 1.44 2p3nD1 LYS 1722 HG3 -0.03 0.03 0.01 -0.04 1.46 1.43 2p3nD1 LYS 1722 HD2 -0.04 0.01 -0.01 -0.04 1.69 1.61 2p3nD1 LYS 1722 HD3 -0.03 0.01 -0.00 -0.04 1.68 1.62 2p3nD1 LYS 1722 HE2 -0.03 0.01 -0.00 -0.04 2.99 2.93 2p3nD1 LYS 1722 HE3 -0.02 0.03 -0.01 -0.04 2.99 2.95 2p3nD1 GLU 1723 H -0.05 0.08 0.17 -0.55 8.60 8.25 2p3nD1 GLU 1723 HA -0.07 0.12 0.40 -0.75 4.29 3.98 2p3nD1 GLU 1723 HB2 -0.05 -0.04 0.02 -0.04 2.09 1.97 2p3nD1 GLU 1723 HB3 -0.05 0.06 0.14 -0.04 1.99 2.11 2p3nD1 GLU 1723 HG2 -0.04 0.03 0.07 -0.04 2.34 2.36 2p3nD1 GLU 1723 HG3 -0.05 0.04 0.11 -0.04 2.34 2.40 2p3nD1 ALA 1724 H -0.07 0.40 0.32 -0.55 8.40 8.51 2p3nD1 ALA 1724 HA -0.17 0.15 0.90 -0.75 4.34 4.46 2p3nD1 ALA 1724 HB3 -0.30 -0.02 -0.29 -0.04 1.41 0.76 2p3nD1 ASN 1725 H -0.06 0.21 0.02 -0.55 8.53 8.15 2p3nD1 ASN 1725 HA 0.02 0.22 0.78 -0.75 4.76 5.03 2p3nD1 ASN 1725 HB2 -0.00 -0.03 0.16 -0.04 2.88 2.96 2p3nD1 ASN 1725 HB3 -0.00 0.09 -0.13 -0.04 2.79 2.71 2p3nD1 ASN 1725 HD21 0.13 0.09 0.01 -0.04 7.03 7.22 2p3nD1 ASN 1725 HD22 0.08 0.08 0.00 -0.04 7.74 7.86 2p3nD1 ALA 1726 H -0.10 0.19 0.12 -0.55 8.40 8.06 2p3nD1 ALA 1726 HA -0.18 0.02 0.26 -0.75 4.34 3.68 2p3nD1 ALA 1726 HB3 -0.57 0.01 0.07 -0.04 1.41 0.89 2p3nD1 PHE 1727 H -0.03 0.04 -0.61 -0.55 8.34 7.19 2p3nD1 PHE 1727 HA 0.00 0.16 0.98 -0.75 4.62 5.01 2p3nD1 PHE 1727 HB2 -0.02 0.01 0.12 -0.04 3.15 3.22 2p3nD1 PHE 1727 HB3 -0.04 0.03 0.02 -0.04 3.06 3.03 2p3nD1 PHE 1727 HD2 -0.04 0.04 -0.02 -0.04 7.28 7.22 2p3nD1 PHE 1727 HE2 -0.00 0.02 -0.04 -0.04 7.38 7.31 2p3nD1 PHE 1727 HZ 0.02 0.01 -0.07 -0.04 7.32 7.24 2p3nD1 SER 1728 H 0.19 0.50 0.11 -0.55 8.46 8.71 2p3nD1 SER 1728 HA -0.09 0.08 0.49 -0.75 4.49 4.22 2p3nD1 SER 1728 HB2 -0.74 0.06 -0.14 -0.04 3.95 3.09 2p3nD1 SER 1728 HB3 -0.51 -0.10 0.13 -0.04 3.93 3.41 2p3nD1 LYS 1729 H -0.21 0.12 0.16 -0.55 8.42 7.93 2p3nD1 LYS 1729 HA 0.04 0.30 1.01 -0.75 4.32 4.91 2p3nD1 LYS 1729 HB2 -0.14 0.02 0.06 -0.04 1.87 1.78 2p3nD1 LYS 1729 HB3 -0.20 -0.05 0.13 -0.04 1.79 1.64 2p3nD1 LYS 1729 HG2 -0.17 -0.74 0.33 -0.04 1.46 0.84 2p3nD1 LYS 1729 HG3 -0.11 0.27 0.10 -0.04 1.46 1.68 2p3nD1 LYS 1729 HD2 -0.12 0.02 0.02 -0.04 1.69 1.57 2p3nD1 LYS 1729 HD3 -0.18 -0.04 0.08 -0.04 1.68 1.50 2p3nD1 LYS 1729 HE2 -0.15 0.04 0.06 -0.04 2.99 2.91 2p3nD1 LYS 1729 HE3 -0.14 0.00 0.02 -0.04 2.99 2.84 2p3nD1 ASN 1730 H -0.50 0.14 0.08 -0.55 8.53 7.70 2p3nD1 ASN 1730 HA -0.73 0.28 0.98 -0.75 4.76 4.53 2p3nD1 ASN 1730 HB2 -0.65 -0.11 0.23 -0.04 2.88 2.31 2p3nD1 ASN 1730 HB3 -2.13 0.03 0.10 -0.04 2.79 0.75 2p3nD1 ASN 1730 HD21 -0.14 0.09 0.00 -0.04 7.03 6.95 2p3nD1 ASN 1730 HD22 -0.28 -0.08 0.05 -0.04 7.74 7.39 2p3nD1 PHE 1731 H -0.02 0.58 0.23 -0.55 8.34 8.57 2p3nD1 PHE 1731 HA -0.17 0.33 0.83 -0.75 4.62 4.85 2p3nD1 PHE 1731 HB2 -0.00 -0.06 -0.13 -0.04 3.15 2.92 2p3nD1 PHE 1731 HB3 -0.47 0.02 -0.20 -0.04 3.06 2.37 2p3nD1 PHE 1731 HD2 -0.30 -0.03 -0.53 -0.04 7.28 6.37 2p3nD1 PHE 1731 HE2 -0.14 0.23 -0.47 -0.04 7.38 6.96 2p3nD1 PHE 1731 HZ -0.12 0.17 -0.27 -0.04 7.32 7.06 2p3nD1 ILE 1732 H -0.06 0.52 0.15 -0.55 8.25 8.31 2p3nD1 ILE 1732 HA 0.19 0.18 0.92 -0.75 4.18 4.71 2p3nD1 ILE 1732 HB 0.09 0.07 0.02 -0.04 1.89 2.02 2p3nD1 ILE 1732 HG12 0.13 -0.01 -0.06 -0.04 1.49 1.51 2p3nD1 ILE 1732 HG13 0.38 -0.12 -0.66 -0.04 1.21 0.78 2p3nD1 ILE 1732 HG23 -0.09 -0.01 -0.20 -0.04 0.93 0.59 2p3nD1 ILE 1732 HD13 -0.05 0.01 -0.19 -0.04 0.88 0.61 2p3nD1 PHE 1733 H 0.55 0.73 0.32 -0.55 8.34 9.39 2p3nD1 PHE 1733 HA 0.25 0.30 0.98 -0.75 4.62 5.40 2p3nD1 PHE 1733 HB2 0.33 -0.08 0.08 -0.04 3.15 3.44 2p3nD1 PHE 1733 HB3 0.22 0.07 0.01 -0.04 3.06 3.32 2p3nD1 PHE 1733 HD2 0.15 0.19 -0.15 -0.04 7.28 7.43 2p3nD1 PHE 1733 HE2 0.04 -0.03 -0.36 -0.04 7.38 6.99 2p3nD1 PHE 1733 HZ -0.21 -0.03 -0.23 -0.04 7.32 6.82 2p3nD1 SER 1734 H 0.33 0.49 0.34 -0.55 8.46 9.07 2p3nD1 SER 1734 HA 0.34 0.28 0.67 -0.75 4.49 5.02 2p3nD1 SER 1734 HB2 0.26 -0.05 0.24 -0.04 3.95 4.37 2p3nD1 SER 1734 HB3 0.31 0.11 -0.21 -0.04 3.93 4.10 2p3nD1 ASN 1735 H 0.21 0.34 0.30 -0.55 8.53 8.83 2p3nD1 ASN 1735 HA 0.11 0.21 0.64 -0.75 4.76 4.97 2p3nD1 ASN 1735 HB2 0.08 0.38 0.16 -0.04 2.88 3.46 2p3nD1 ASN 1735 HB3 0.12 -0.04 0.21 -0.04 2.79 3.03 2p3nD1 ASN 1735 HD21 0.10 0.33 -0.07 -0.04 7.03 7.35 2p3nD1 ASN 1735 HD22 0.09 -0.09 -0.24 -0.04 7.74 7.46 2p3nD1 GLY 1736 H 0.18 -0.09 -0.36 -0.55 8.43 7.61 2p3nD1 GLY 1736 HA2 0.08 -0.08 0.27 -0.51 4.01 3.77 2p3nD1 GLY 1736 HA3 0.04 0.29 0.38 -0.51 4.01 4.21 2p3nD1 LEU 1737 H 0.09 -0.03 -0.31 -0.55 8.37 7.58 2p3nD1 LEU 1737 HA 0.04 0.27 0.88 -0.75 4.35 4.78 2p3nD1 LEU 1737 HB2 0.06 0.02 -0.12 -0.04 1.64 1.56 2p3nD1 LEU 1737 HB3 0.04 -0.01 0.00 -0.04 1.64 1.63 2p3nD1 LEU 1737 HG 0.03 -0.01 -0.05 -0.04 1.64 1.57 2p3nD1 LEU 1737 HD13 0.04 -0.02 -0.23 -0.04 0.93 0.69 2p3nD1 LEU 1737 HD23 0.03 -0.01 -0.23 -0.04 0.89 0.64 2p3nD1 ILE 1738 H 0.08 -0.14 0.05 -0.55 8.25 7.69 2p3nD1 ILE 1738 HA -0.01 0.25 0.72 -0.75 4.18 4.38 2p3nD1 ILE 1738 HB 0.04 0.16 -0.29 -0.04 1.89 1.75 2p3nD1 ILE 1738 HG12 -0.06 -0.01 -0.13 -0.04 1.49 1.25 2p3nD1 ILE 1738 HG13 -0.11 -0.10 0.08 -0.04 1.21 1.03 2p3nD1 ILE 1738 HG23 -0.04 -0.04 -0.18 -0.04 0.93 0.63 2p3nD1 ILE 1738 HD13 -0.01 -0.02 -0.19 -0.04 0.88 0.62 2p3nD1 HIS 1739 H 0.13 0.05 -0.13 -0.55 8.41 7.93 2p3nD1 HIS 1739 HA -0.02 0.06 0.24 -0.75 4.63 4.16 2p3nD1 HIS 1739 HB2 0.02 -0.08 0.03 -0.04 3.26 3.20 2p3nD1 HIS 1739 HB3 0.00 0.07 -0.03 -0.04 3.20 3.20 2p3nD1 HIS 1739 HD2 -0.00 0.04 -0.24 -0.04 6.97 6.72 2p3nD1 HIS 1739 HE1 0.03 0.39 -0.12 -0.04 7.75 8.02 2p3nD1 ASP 1740 H 0.08 0.16 -0.20 -0.55 8.40 7.90 2p3nD1 ASP 1740 HA 0.03 0.09 0.30 -0.75 4.63 4.30 2p3nD1 ASP 1740 HB2 -0.00 -0.02 -0.02 -0.04 2.71 2.63 2p3nD1 ASP 1740 HB3 -0.00 0.06 -0.05 -0.04 2.70 2.67 2p3nD1 GLU 1741 H -0.06 0.15 -0.28 -0.55 8.60 7.85 2p3nD1 GLU 1741 HA -0.09 0.06 0.38 -0.75 4.29 3.89 2p3nD1 GLU 1741 HB2 -0.15 0.10 0.10 -0.04 2.09 2.10 2p3nD1 GLU 1741 HB3 -0.13 0.01 0.02 -0.04 1.99 1.86 2p3nD1 GLU 1741 HG2 -0.07 0.01 0.06 -0.04 2.34 2.30 2p3nD1 GLU 1741 HG3 -0.06 0.01 0.03 -0.04 2.34 2.27 2p3nD1 VAL 1742 H -0.22 0.42 -0.14 -0.55 8.24 7.74 2p3nD1 VAL 1742 HA -0.26 0.01 0.35 -0.75 4.13 3.49 2p3nD1 VAL 1742 HB -0.32 0.12 0.09 -0.04 2.12 1.97 2p3nD1 VAL 1742 HG13 -0.00 -0.02 -0.17 -0.04 0.97 0.74 2p3nD1 VAL 1742 HG23 -0.75 0.03 -0.05 -0.04 0.95 0.14 2p3nD1 VAL 1743 H -0.19 0.58 -0.12 -0.55 8.24 7.96 2p3nD1 VAL 1743 HA -0.10 -0.05 0.29 -0.75 4.13 3.51 2p3nD1 VAL 1743 HB -0.04 0.14 0.03 -0.04 2.12 2.21 2p3nD1 VAL 1743 HG13 0.00 0.06 -0.09 -0.04 0.97 0.90 2p3nD1 VAL 1743 HG23 -0.08 0.01 -0.08 -0.04 0.95 0.76 2p3nD1 LYS 1744 H -0.10 0.34 -0.56 -0.55 8.42 7.55 2p3nD1 LYS 1744 HA -0.06 -0.01 0.38 -0.75 4.32 3.87 2p3nD1 LYS 1744 HB2 -0.07 -0.00 0.14 -0.04 1.87 1.90 2p3nD1 LYS 1744 HB3 -0.10 0.28 0.33 -0.04 1.79 2.25 2p3nD1 LYS 1744 HG2 -0.08 -0.02 -0.19 -0.04 1.46 1.13 2p3nD1 LYS 1744 HG3 -0.06 -0.03 0.00 -0.04 1.46 1.33 2p3nD1 LYS 1744 HD2 -0.06 -0.01 -0.01 -0.04 1.69 1.56 2p3nD1 LYS 1744 HD3 -0.06 -0.02 0.01 -0.04 1.68 1.57 2p3nD1 LYS 1744 HE2 -0.09 0.00 0.00 -0.04 2.99 2.86 2p3nD1 LYS 1744 HE3 -0.07 -0.01 0.01 -0.04 2.99 2.87 2p3nD1 VAL 1745 H -0.14 0.46 0.10 -0.55 8.24 8.11 2p3nD1 VAL 1745 HA -0.15 -0.02 0.31 -0.75 4.13 3.52 2p3nD1 VAL 1745 HB -0.26 0.00 0.10 -0.04 2.12 1.92 2p3nD1 VAL 1745 HG13 -0.37 -0.01 -0.13 -0.04 0.97 0.43 2p3nD1 VAL 1745 HG23 -0.20 0.05 0.08 -0.04 0.95 0.84 2p3nD1 VAL 1746 H -0.09 0.76 -0.16 -0.55 8.24 8.19 2p3nD1 VAL 1746 HA -0.02 -0.08 0.30 -0.75 4.13 3.58 2p3nD1 VAL 1746 HB -0.20 0.16 0.10 -0.04 2.12 2.14 2p3nD1 VAL 1746 HG13 -0.99 -0.04 -0.15 -0.04 0.97 -0.26 2p3nD1 VAL 1746 HG23 0.04 0.03 -0.07 -0.04 0.95 0.91 2p3nD1 ASN 1747 H -0.11 0.68 -0.08 -0.55 8.53 8.49 2p3nD1 ASN 1747 HA -0.04 -0.09 0.38 -0.75 4.76 4.25 2p3nD1 ASN 1747 HB2 -0.05 0.21 0.22 -0.04 2.88 3.22 2p3nD1 ASN 1747 HB3 -0.02 -0.10 -0.01 -0.04 2.79 2.62 2p3nD1 ASN 1747 HD21 0.06 0.02 -0.16 -0.04 7.03 6.91 2p3nD1 ASN 1747 HD22 0.02 -0.12 -0.02 -0.04 7.74 7.58 2p3nD1 GLU 1748 H -0.09 0.60 -0.06 -0.55 8.60 8.51 2p3nD1 GLU 1748 HA -0.06 -0.01 0.38 -0.75 4.29 3.84 2p3nD1 GLU 1748 HB2 -0.12 0.13 0.13 -0.04 2.09 2.19 2p3nD1 GLU 1748 HB3 -0.09 -0.04 0.00 -0.04 1.99 1.82 2p3nD1 GLU 1748 HG2 -0.06 -0.05 -0.01 -0.04 2.34 2.18 2p3nD1 GLU 1748 HG3 -0.08 0.25 -0.12 -0.04 2.34 2.35 2p3nD1 VAL 1749 H -0.15 0.74 -0.14 -0.55 8.24 8.14 2p3nD1 VAL 1749 HA -0.16 -0.01 0.36 -0.75 4.13 3.57 2p3nD1 VAL 1749 HB -0.34 0.24 0.13 -0.04 2.12 2.10 2p3nD1 VAL 1749 HG13 -0.56 -0.05 -0.06 -0.04 0.97 0.27 2p3nD1 VAL 1749 HG23 -0.30 0.04 -0.10 -0.04 0.95 0.55 2p3nD1 VAL 1750 H -0.07 0.45 -0.30 -0.55 8.24 7.77 2p3nD1 VAL 1750 HA -0.05 -0.05 0.44 -0.75 4.13 3.71 2p3nD1 VAL 1750 HB 0.01 0.15 0.07 -0.04 2.12 2.30 2p3nD1 VAL 1750 HG13 0.07 -0.04 0.03 -0.04 0.97 0.99 2p3nD1 VAL 1750 HG23 0.01 0.04 0.07 -0.04 0.95 1.03 2p3nD1 GLU 1751 H -0.04 0.46 -0.26 -0.55 8.60 8.22 2p3nD1 GLU 1751 HA -0.00 0.02 0.45 -0.75 4.29 4.00 2p3nD1 GLU 1751 HB2 -0.02 -0.05 0.05 -0.04 2.09 2.03 2p3nD1 GLU 1751 HB3 -0.04 0.19 0.13 -0.04 1.99 2.24 2p3nD1 GLU 1751 HG2 -0.02 -0.04 -0.03 -0.04 2.34 2.20 2p3nD1 GLU 1751 HG3 -0.02 0.02 -0.17 -0.04 2.34 2.14 2p3nD1 GLU 1752 H -0.05 0.32 -0.25 -0.55 8.60 8.07 2p3nD1 GLU 1752 HA -0.03 0.05 0.41 -0.75 4.29 3.96 2p3nD1 GLU 1752 HB2 -0.07 0.07 0.06 -0.04 2.09 2.11 2p3nD1 GLU 1752 HB3 -0.04 -0.06 0.12 -0.04 1.99 1.97 2p3nD1 GLU 1752 HG2 -0.08 0.20 0.07 -0.04 2.34 2.48 2p3nD1 GLU 1752 HG3 -0.08 -0.09 -0.01 -0.04 2.34 2.12 2p3nD1 ILE 1753 H -0.02 0.16 -0.81 -0.55 8.25 7.03 2p3nD1 ILE 1753 HA 0.02 0.17 0.96 -0.75 4.18 4.57 2p3nD1 ILE 1753 HB 0.06 -0.05 0.03 -0.04 1.89 1.89 2p3nD1 ILE 1753 HG12 -0.05 0.25 0.13 -0.04 1.49 1.78 2p3nD1 ILE 1753 HG13 0.01 -0.11 0.28 -0.04 1.21 1.35 2p3nD1 ILE 1753 HG23 -0.00 -0.04 -0.16 -0.04 0.93 0.69 2p3nD1 ILE 1753 HD13 -0.17 -0.06 -0.05 -0.04 0.88 0.56 2p3nD1 GLY 1754 H 0.05 0.28 0.24 -0.55 8.43 8.45 2p3nD1 GLY 1754 HA2 0.04 0.08 0.40 -0.51 4.01 4.02 2p3nD1 GLY 1754 HA3 0.06 0.03 0.38 -0.51 4.01 3.97 2p3nD1 GLY 1755 H 0.05 0.18 0.01 -0.55 8.43 8.12 2p3nD1 GLY 1755 HA2 0.09 0.02 0.41 -0.51 4.01 4.01 2p3nD1 GLY 1755 HA3 0.08 0.03 0.45 -0.51 4.01 4.06 2p3nD1 LYS 1756 H 0.04 0.18 0.00 -0.55 8.42 8.09 2p3nD1 LYS 1756 HA 0.02 0.27 0.77 -0.75 4.32 4.63 2p3nD1 LYS 1756 HB2 0.02 -0.01 -0.08 -0.04 1.87 1.77 2p3nD1 LYS 1756 HB3 0.02 0.02 0.06 -0.04 1.79 1.85 2p3nD1 LYS 1756 HG2 0.01 -0.01 0.01 -0.04 1.46 1.44 2p3nD1 LYS 1756 HG3 0.01 0.02 0.04 -0.04 1.46 1.49 2p3nD1 LYS 1756 HD2 0.01 0.04 0.07 -0.04 1.69 1.77 2p3nD1 LYS 1756 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.63 2p3nD1 LYS 1756 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 2p3nD1 LYS 1756 HE3 0.00 0.01 0.01 -0.04 2.99 2.97