============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 4 1.000 -17.899 16.647 -22.676 -99.200 -91.000 TYR 12 0.840 -14.571 18.000 -15.970 -99.200 -91.000 TYR 17 0.840 -14.927 18.784 -5.482 -99.200 -91.000 TRP 30 1.040 -12.047 20.454 -12.397 -99.200 -91.000 TRP6 30 1.020 -10.843 20.168 -10.384 -99.200 -91.000 HIS 32 0.900 -10.097 12.108 -16.482 -99.200 -91.000 TYR 43 0.840 -4.645 13.364 -7.582 -99.200 -91.000 TYR 55 0.840 -2.850 20.514 -14.496 -99.200 -91.000 HIS 64 0.900 5.099 22.733 -23.425 -99.200 -91.000 TRP 68 1.040 1.989 21.039 -14.252 -99.200 -91.000 TRP6 68 1.020 2.037 18.673 -14.107 -99.200 -91.000 HIS 95 0.900 26.953 4.420 16.377 -99.200 -91.000 TYR 99 0.840 29.561 3.635 6.103 -99.200 -91.000 TYR 118 0.840 15.957 4.823 -3.676 -99.200 -91.000 PHE 124 1.000 13.747 6.707 0.715 -99.200 -91.000 PHE 155 1.000 14.767 9.289 13.288 -99.200 -91.000 PHE 156 1.000 11.673 3.987 7.118 -99.200 -91.000 PHE 164 1.000 7.582 10.754 1.033 -99.200 -91.000 TRP 166 1.040 1.400 11.085 0.115 -99.200 -91.000 TRP6 166 1.020 2.387 9.366 -1.174 -99.200 -91.000 PHE 167 1.000 4.511 4.433 1.178 -99.200 -91.000 PHE 174 1.000 10.543 -6.273 0.871 -99.200 -91.000 TRP 175 1.040 7.265 -2.656 8.240 -99.200 -91.000 TRP6 175 1.020 9.289 -2.001 9.275 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3lqiA1 SER 1565 HA -0.01 -0.04 0.20 -0.75 4.49 3.89 3lqiA1 SER 1565 HB2 -0.02 0.02 0.07 -0.04 3.95 3.99 3lqiA1 SER 1565 HB3 -0.04 0.02 0.00 -0.04 3.93 3.87 3lqiA1 GLY 1566 H -0.07 0.41 0.22 -0.55 8.43 8.44 3lqiA1 GLY 1566 HA2 -0.08 -0.06 0.43 -0.51 4.01 3.79 3lqiA1 GLY 1566 HA3 -0.23 0.18 0.62 -0.51 4.01 4.08 3lqiA1 ASN 1567 H -1.00 0.37 0.28 -0.55 8.53 7.63 3lqiA1 ASN 1567 HA -0.33 0.13 0.53 -0.75 4.76 4.33 3lqiA1 ASN 1567 HB2 -0.07 0.04 -0.30 -0.04 2.88 2.51 3lqiA1 ASN 1567 HB3 -0.15 -0.01 0.02 -0.04 2.79 2.60 3lqiA1 ASN 1567 HD21 0.08 -0.01 0.05 -0.04 7.03 7.11 3lqiA1 ASN 1567 HD22 0.06 0.04 0.01 -0.04 7.74 7.81 3lqiA1 PHE 1568 H 0.09 0.22 0.15 -0.55 8.34 8.25 3lqiA1 PHE 1568 HA -0.16 0.28 0.94 -0.75 4.62 4.92 3lqiA1 PHE 1568 HB2 -0.01 -0.02 -0.07 -0.04 3.15 3.01 3lqiA1 PHE 1568 HB3 0.02 0.02 -0.24 -0.04 3.06 2.82 3lqiA1 PHE 1568 HD2 -0.04 0.08 -0.18 -0.04 7.28 7.09 3lqiA1 PHE 1568 HE2 -0.04 0.00 -0.05 -0.04 7.38 7.25 3lqiA1 PHE 1568 HZ -0.04 0.00 -0.06 -0.04 7.32 7.18 3lqiA1 CYS 1569 H 0.33 0.57 0.17 -0.55 8.50 9.02 3lqiA1 CYS 1569 HA 0.31 0.39 0.61 -0.75 4.58 5.14 3lqiA1 CYS 1569 HB2 0.13 0.12 0.19 -0.04 2.97 3.36 3lqiA1 CYS 1569 HB3 0.32 -0.15 0.28 -0.04 2.97 3.38 3lqiA1 PRO 1570 HA 0.12 0.17 0.42 -0.51 4.44 4.64 3lqiA1 PRO 1570 HB2 0.09 0.00 0.05 -0.04 2.28 2.39 3lqiA1 PRO 1570 HB3 0.10 0.08 0.13 -0.04 2.02 2.29 3lqiA1 PRO 1570 HG2 0.13 -0.06 0.05 -0.04 2.03 2.11 3lqiA1 PRO 1570 HG3 0.11 -0.03 0.03 -0.04 2.03 2.09 3lqiA1 PRO 1570 HD2 0.17 0.17 0.24 -0.04 3.68 4.23 3lqiA1 PRO 1570 HD3 0.19 0.22 0.23 -0.04 3.65 4.25 3lqiA1 LEU 1571 H 0.15 -0.09 -0.33 -0.55 8.37 7.55 3lqiA1 LEU 1571 HA 0.09 0.31 0.99 -0.75 4.35 4.98 3lqiA1 LEU 1571 HB2 0.14 -0.16 0.15 -0.04 1.64 1.73 3lqiA1 LEU 1571 HB3 0.10 0.08 -0.00 -0.04 1.64 1.78 3lqiA1 LEU 1571 HG 0.10 0.06 -0.05 -0.04 1.64 1.70 3lqiA1 LEU 1571 HD13 0.14 -0.03 -0.00 -0.04 0.93 0.99 3lqiA1 LEU 1571 HD23 0.09 0.06 0.06 -0.04 0.89 1.07 3lqiA1 CYS 1572 H 0.16 -0.08 0.10 -0.55 8.50 8.14 3lqiA1 CYS 1572 HA 0.07 0.29 0.82 -0.75 4.58 5.00 3lqiA1 CYS 1572 HB2 0.04 0.08 0.13 -0.04 2.97 3.18 3lqiA1 CYS 1572 HB3 0.07 -0.02 0.07 -0.04 2.97 3.05 3lqiA1 ASP 1573 H 0.16 0.23 -0.08 -0.55 8.40 8.17 3lqiA1 ASP 1573 HA 0.18 0.16 0.23 -0.75 4.63 4.45 3lqiA1 ASP 1573 HB2 0.03 0.02 -0.32 -0.04 2.71 2.40 3lqiA1 ASP 1573 HB3 0.04 0.15 0.10 -0.04 2.70 2.95 3lqiA1 LYS 1574 H 0.23 -0.10 -0.19 -0.55 8.42 7.81 3lqiA1 LYS 1574 HA 0.17 0.15 0.64 -0.75 4.32 4.53 3lqiA1 LYS 1574 HB2 0.30 -0.16 0.10 -0.04 1.87 2.07 3lqiA1 LYS 1574 HB3 0.15 0.14 0.04 -0.04 1.79 2.08 3lqiA1 LYS 1574 HG2 0.05 0.07 0.03 -0.04 1.46 1.57 3lqiA1 LYS 1574 HG3 0.04 -0.01 -0.04 -0.04 1.46 1.41 3lqiA1 LYS 1574 HD2 -0.15 -0.06 0.02 -0.04 1.69 1.45 3lqiA1 LYS 1574 HD3 -0.02 0.04 0.03 -0.04 1.68 1.70 3lqiA1 LYS 1574 HE2 -0.10 -0.01 0.02 -0.04 2.99 2.86 3lqiA1 LYS 1574 HE3 -0.03 0.05 0.01 -0.04 2.99 2.98 3lqiA1 CYS 1575 H 0.10 0.10 0.19 -0.55 8.50 8.34 3lqiA1 CYS 1575 HA -0.49 0.22 0.72 -0.75 4.58 4.27 3lqiA1 CYS 1575 HB2 -0.54 0.05 0.08 -0.04 2.97 2.52 3lqiA1 CYS 1575 HB3 -0.41 0.02 0.07 -0.04 2.97 2.60 3lqiA1 TYR 1576 H -0.64 0.58 0.38 -0.55 8.29 8.06 3lqiA1 TYR 1576 HA -0.14 0.09 0.61 -0.75 4.56 4.36 3lqiA1 TYR 1576 HB2 -0.26 0.06 0.01 -0.04 3.06 2.83 3lqiA1 TYR 1576 HB3 -0.14 0.03 -0.17 -0.04 2.98 2.65 3lqiA1 TYR 1576 HD2 -0.15 0.05 -0.45 -0.04 7.15 6.56 3lqiA1 TYR 1576 HE2 0.10 0.09 -0.36 -0.04 6.85 6.64 3lqiA1 ASP 1577 H -0.05 0.14 0.17 -0.55 8.40 8.11 3lqiA1 ASP 1577 HA -0.09 0.32 0.99 -0.75 4.63 5.10 3lqiA1 ASP 1577 HB2 -0.10 -0.07 0.13 -0.04 2.71 2.63 3lqiA1 ASP 1577 HB3 -0.08 -0.01 0.08 -0.04 2.70 2.65 3lqiA1 ASP 1578 H -0.04 0.89 0.29 -0.55 8.40 9.00 3lqiA1 ASP 1578 HA -0.09 0.05 0.31 -0.75 4.63 4.15 3lqiA1 ASP 1578 HB2 0.01 0.01 0.01 -0.04 2.71 2.70 3lqiA1 ASP 1578 HB3 0.06 0.01 -0.02 -0.04 2.70 2.71 3lqiA1 ASP 1579 H -0.10 0.06 -0.32 -0.55 8.40 7.49 3lqiA1 ASP 1579 HA -0.04 0.24 0.75 -0.75 4.63 4.82 3lqiA1 ASP 1579 HB2 0.04 0.00 0.14 -0.04 2.71 2.85 3lqiA1 ASP 1579 HB3 0.02 0.02 -0.01 -0.04 2.70 2.70 3lqiA1 ASP 1580 H -0.33 0.47 -0.35 -0.55 8.40 7.64 3lqiA1 ASP 1580 HA -0.12 0.12 0.83 -0.75 4.63 4.70 3lqiA1 ASP 1580 HB2 -0.12 -0.01 0.05 -0.04 2.71 2.59 3lqiA1 ASP 1580 HB3 -0.22 0.08 0.20 -0.04 2.70 2.72 3lqiA1 TYR 1581 H 0.02 0.23 0.08 -0.55 8.29 8.06 3lqiA1 TYR 1581 HA -0.23 0.22 0.81 -0.75 4.56 4.60 3lqiA1 TYR 1581 HB2 -0.08 0.01 0.07 -0.04 3.06 3.02 3lqiA1 TYR 1581 HB3 -0.08 0.01 0.19 -0.04 2.98 3.06 3lqiA1 TYR 1581 HD2 -0.11 0.03 -0.07 -0.04 7.15 6.96 3lqiA1 TYR 1581 HE2 -0.03 -0.02 -0.04 -0.04 6.85 6.73 3lqiA1 GLU 1582 H -0.09 0.07 -0.34 -0.55 8.60 7.70 3lqiA1 GLU 1582 HA -0.01 0.22 0.77 -0.75 4.29 4.51 3lqiA1 GLU 1582 HB2 -0.04 -0.02 0.14 -0.04 2.09 2.13 3lqiA1 GLU 1582 HB3 -0.02 0.02 0.16 -0.04 1.99 2.11 3lqiA1 GLU 1582 HG2 -0.00 -0.10 -0.03 -0.04 2.34 2.17 3lqiA1 GLU 1582 HG3 -0.01 0.02 0.02 -0.04 2.34 2.33 3lqiA1 SER 1583 H -0.08 0.44 -0.43 -0.55 8.46 7.84 3lqiA1 SER 1583 HA -0.08 0.11 0.53 -0.75 4.49 4.29 3lqiA1 SER 1583 HB2 -0.10 -0.09 -0.01 -0.04 3.95 3.70 3lqiA1 SER 1583 HB3 -0.12 0.08 -0.24 -0.04 3.93 3.61 3lqiA1 LYS 1584 H -0.13 0.15 0.05 -0.55 8.42 7.94 3lqiA1 LYS 1584 HA -0.36 0.28 0.92 -0.75 4.32 4.41 3lqiA1 LYS 1584 HB2 -0.35 -0.09 0.23 -0.04 1.87 1.62 3lqiA1 LYS 1584 HB3 -1.14 -0.00 0.09 -0.04 1.79 0.70 3lqiA1 LYS 1584 HG2 -0.38 0.16 -0.10 -0.04 1.46 1.10 3lqiA1 LYS 1584 HG3 -0.22 -0.02 -0.14 -0.04 1.46 1.04 3lqiA1 LYS 1584 HD2 -0.63 -0.02 -0.00 -0.04 1.69 0.99 3lqiA1 LYS 1584 HD3 -0.17 0.06 -0.02 -0.04 1.68 1.51 3lqiA1 LYS 1584 HE2 -0.20 -0.07 0.02 -0.04 2.99 2.70 3lqiA1 LYS 1584 HE3 -0.14 -0.05 -0.00 -0.04 2.99 2.75 3lqiA1 MET 1585 H 0.07 0.43 0.06 -0.55 8.47 8.48 3lqiA1 MET 1585 HA -0.05 0.10 0.79 -0.75 4.52 4.61 3lqiA1 MET 1585 HB2 -0.06 0.08 -0.23 -0.04 2.15 1.90 3lqiA1 MET 1585 HB3 0.01 -0.04 -0.23 -0.04 2.03 1.72 3lqiA1 MET 1585 HG2 -0.30 -0.06 -0.30 -0.04 2.63 1.93 3lqiA1 MET 1585 HG3 -0.21 -0.14 -0.66 -0.04 2.56 1.51 3lqiA1 MET 1585 HE3 -0.68 -0.03 -0.37 -0.04 2.10 0.98 3lqiA1 MET 1586 H -0.12 0.55 0.28 -0.55 8.47 8.62 3lqiA1 MET 1586 HA -0.10 0.25 0.87 -0.75 4.52 4.77 3lqiA1 MET 1586 HB2 -1.45 -0.08 -0.02 -0.04 2.15 0.57 3lqiA1 MET 1586 HB3 -0.96 0.04 -0.04 -0.04 2.03 1.03 3lqiA1 MET 1586 HG2 -0.72 0.02 -0.11 -0.04 2.63 1.78 3lqiA1 MET 1586 HG3 -0.24 0.14 -0.22 -0.04 2.56 2.20 3lqiA1 MET 1586 HE3 -0.51 -0.00 -0.16 -0.04 2.10 1.38 3lqiA1 GLN 1587 H -0.56 0.25 0.09 -0.55 8.47 7.70 3lqiA1 GLN 1587 HA -0.84 0.24 0.96 -0.75 4.36 3.97 3lqiA1 GLN 1587 HB2 -3.67 -0.01 -0.11 -0.04 2.15 -1.68 3lqiA1 GLN 1587 HB3 -0.99 0.00 0.04 -0.04 2.02 1.03 3lqiA1 GLN 1587 HG2 -0.56 0.05 -0.40 -0.04 2.40 1.45 3lqiA1 GLN 1587 HG3 -1.15 0.09 -0.41 -0.04 2.39 0.87 3lqiA1 GLN 1587 HE21 0.05 -0.05 -0.03 -0.04 6.97 6.90 3lqiA1 GLN 1587 HE22 -0.25 0.48 0.03 -0.04 7.69 7.91 3lqiA1 CYS 1588 H -0.17 0.66 0.15 -0.55 8.50 8.59 3lqiA1 CYS 1588 HA -0.11 0.17 0.33 -0.75 4.58 4.22 3lqiA1 CYS 1588 HB2 -0.08 0.01 0.10 -0.04 2.97 2.95 3lqiA1 CYS 1588 HB3 -0.09 -0.04 0.18 -0.04 2.97 2.98 3lqiA1 GLY 1589 H -0.13 0.57 0.35 -0.55 8.43 8.68 3lqiA1 GLY 1589 HA2 -0.11 0.14 0.40 -0.51 4.01 3.94 3lqiA1 GLY 1589 HA3 -0.08 0.06 0.39 -0.51 4.01 3.87 3lqiA1 LYS 1590 H -0.09 -0.14 -0.27 -0.55 8.42 7.37 3lqiA1 LYS 1590 HA -0.04 0.32 0.94 -0.75 4.32 4.77 3lqiA1 LYS 1590 HB2 -0.05 -0.15 0.10 -0.04 1.87 1.72 3lqiA1 LYS 1590 HB3 -0.03 0.09 0.03 -0.04 1.79 1.83 3lqiA1 LYS 1590 HG2 -0.04 0.10 -0.13 -0.04 1.46 1.34 3lqiA1 LYS 1590 HG3 -0.07 -0.10 -0.01 -0.04 1.46 1.23 3lqiA1 LYS 1590 HD2 -0.04 0.10 0.06 -0.04 1.69 1.77 3lqiA1 LYS 1590 HD3 -0.03 0.03 0.03 -0.04 1.68 1.67 3lqiA1 LYS 1590 HE2 -0.04 -0.06 0.00 -0.04 2.99 2.85 3lqiA1 LYS 1590 HE3 -0.03 0.02 0.04 -0.04 2.99 2.98 3lqiA1 CYS 1591 H -0.06 -0.10 0.03 -0.55 8.50 7.82 3lqiA1 CYS 1591 HA -0.01 0.32 0.88 -0.75 4.58 5.02 3lqiA1 CYS 1591 HB2 0.01 0.09 0.13 -0.04 2.97 3.16 3lqiA1 CYS 1591 HB3 -0.01 0.01 0.00 -0.04 2.97 2.94 3lqiA1 ASP 1592 H -0.08 0.22 -0.14 -0.55 8.40 7.84 3lqiA1 ASP 1592 HA -0.16 0.21 0.25 -0.75 4.63 4.17 3lqiA1 ASP 1592 HB2 -0.00 0.24 -0.06 -0.04 2.71 2.84 3lqiA1 ASP 1592 HB3 -0.02 -0.04 0.10 -0.04 2.70 2.70 3lqiA1 ARG 1593 H -0.03 -0.11 -0.45 -0.55 8.46 7.31 3lqiA1 ARG 1593 HA 0.16 0.16 0.53 -0.75 4.34 4.44 3lqiA1 ARG 1593 HB2 0.06 -0.18 0.02 -0.04 1.90 1.76 3lqiA1 ARG 1593 HB3 0.17 0.10 0.05 -0.04 1.80 2.08 3lqiA1 ARG 1593 HG2 0.06 0.13 -0.07 -0.04 1.67 1.76 3lqiA1 ARG 1593 HG3 0.09 -0.04 0.02 -0.04 1.67 1.69 3lqiA1 ARG 1593 HD2 0.21 0.00 0.01 -0.04 3.22 3.40 3lqiA1 ARG 1593 HD3 0.11 0.04 0.01 -0.04 3.22 3.34 3lqiA1 TRP 1594 H 0.33 0.18 0.10 -0.55 7.97 8.03 3lqiA1 TRP 1594 HA -0.17 0.29 0.85 -0.75 4.62 4.84 3lqiA1 TRP 1594 HB2 -1.37 -0.03 -0.04 -0.04 3.23 1.75 3lqiA1 TRP 1594 HB3 -0.60 -0.05 -0.20 -0.04 3.23 2.35 3lqiA1 TRP 1594 HD1 -0.14 -0.03 -0.09 -0.04 7.22 6.92 3lqiA1 TRP 1594 HE1 -0.07 0.05 -0.08 -0.04 10.20 10.07 3lqiA1 TRP 1594 HE3 -0.25 -0.13 -0.63 -0.04 7.59 6.53 3lqiA1 TRP 1594 HZ2 0.01 0.04 -0.07 -0.04 7.44 7.38 3lqiA1 TRP 1594 HZ3 -0.08 0.16 -0.18 -0.04 7.13 6.99 3lqiA1 TRP 1594 HH2 0.05 0.03 -0.05 -0.04 7.19 7.18 3lqiA1 VAL 1595 H -0.03 0.69 0.31 -0.55 8.24 8.65 3lqiA1 VAL 1595 HA 0.02 0.06 0.97 -0.75 4.13 4.42 3lqiA1 VAL 1595 HB -0.00 0.04 0.05 -0.04 2.12 2.16 3lqiA1 VAL 1595 HG13 0.13 0.03 -0.11 -0.04 0.97 0.98 3lqiA1 VAL 1595 HG23 0.17 -0.02 -0.19 -0.04 0.95 0.87 3lqiA1 HIS 1596 H -0.00 0.07 0.17 -0.55 8.41 8.10 3lqiA1 HIS 1596 HA -0.06 0.26 0.60 -0.75 4.63 4.67 3lqiA1 HIS 1596 HB2 0.01 -0.11 0.15 -0.04 3.26 3.27 3lqiA1 HIS 1596 HB3 -0.04 -0.04 0.13 -0.04 3.20 3.21 3lqiA1 HIS 1596 HD2 -0.07 0.03 0.03 -0.04 6.97 6.91 3lqiA1 HIS 1596 HE1 0.10 0.03 0.02 -0.04 7.75 7.86 3lqiA1 SER 1597 H -0.06 0.69 0.32 -0.55 8.46 8.87 3lqiA1 SER 1597 HA -0.02 0.09 0.35 -0.75 4.49 4.15 3lqiA1 SER 1597 HB2 -0.30 0.03 -0.01 -0.04 3.95 3.64 3lqiA1 SER 1597 HB3 -0.19 -0.03 0.12 -0.04 3.93 3.78 3lqiA1 LYS 1598 H 0.01 0.11 -0.10 -0.55 8.42 7.88 3lqiA1 LYS 1598 HA 0.02 0.15 0.40 -0.75 4.32 4.13 3lqiA1 LYS 1598 HB2 -0.01 0.07 0.06 -0.04 1.87 1.95 3lqiA1 LYS 1598 HB3 -0.03 0.03 0.10 -0.04 1.79 1.85 3lqiA1 LYS 1598 HG2 -0.02 -0.10 0.04 -0.04 1.46 1.33 3lqiA1 LYS 1598 HG3 -0.01 0.04 -0.20 -0.04 1.46 1.25 3lqiA1 LYS 1598 HD2 -0.06 0.05 -0.03 -0.04 1.69 1.61 3lqiA1 LYS 1598 HD3 -0.11 0.02 0.02 -0.04 1.68 1.57 3lqiA1 LYS 1598 HE2 -0.20 0.06 0.01 -0.04 2.99 2.82 3lqiA1 LYS 1598 HE3 -0.51 -0.05 0.02 -0.04 2.99 2.41 3lqiA1 CYS 1599 H 0.11 0.15 -0.47 -0.55 8.50 7.74 3lqiA1 CYS 1599 HA 0.08 0.16 0.51 -0.75 4.58 4.58 3lqiA1 CYS 1599 HB2 0.15 0.08 0.10 -0.04 2.97 3.26 3lqiA1 CYS 1599 HB3 0.13 -0.01 0.14 -0.04 2.97 3.19 3lqiA1 GLU 1600 H 0.11 0.37 -0.48 -0.55 8.60 8.05 3lqiA1 GLU 1600 HA 0.21 0.16 0.76 -0.75 4.29 4.67 3lqiA1 GLU 1600 HB2 0.16 0.07 0.03 -0.04 2.09 2.32 3lqiA1 GLU 1600 HB3 0.48 -0.01 0.11 -0.04 1.99 2.53 3lqiA1 GLU 1600 HG2 0.19 -0.05 -0.26 -0.04 2.34 2.18 3lqiA1 GLU 1600 HG3 0.13 -0.02 -0.09 -0.04 2.34 2.31 3lqiA1 ASN 1601 H 0.09 0.32 -0.33 -0.55 8.53 8.07 3lqiA1 ASN 1601 HA 0.06 0.07 0.30 -0.75 4.76 4.44 3lqiA1 ASN 1601 HB2 0.09 0.15 0.09 -0.04 2.88 3.17 3lqiA1 ASN 1601 HB3 0.06 -0.05 0.17 -0.04 2.79 2.92 3lqiA1 ASN 1601 HD21 0.07 0.01 -0.15 -0.04 7.03 6.92 3lqiA1 ASN 1601 HD22 0.09 0.08 -0.35 -0.04 7.74 7.53 3lqiA1 LEU 1602 H 0.09 0.40 -0.16 -0.55 8.37 8.15 3lqiA1 LEU 1602 HA 0.11 0.13 0.78 -0.75 4.35 4.61 3lqiA1 LEU 1602 HB2 0.09 -0.03 0.02 -0.04 1.64 1.69 3lqiA1 LEU 1602 HB3 0.12 -0.05 -0.11 -0.04 1.64 1.57 3lqiA1 LEU 1602 HG 0.26 0.05 -0.22 -0.04 1.64 1.69 3lqiA1 LEU 1602 HD13 0.12 -0.02 -0.10 -0.04 0.93 0.89 3lqiA1 LEU 1602 HD23 0.30 0.01 -0.10 -0.04 0.89 1.06 3lqiA1 SER 1603 H 0.06 0.13 0.14 -0.55 8.46 8.25 3lqiA1 SER 1603 HA 0.03 0.17 0.44 -0.75 4.49 4.38 3lqiA1 SER 1603 HB2 0.04 -0.04 0.18 -0.04 3.95 4.09 3lqiA1 SER 1603 HB3 0.04 0.17 0.13 -0.04 3.93 4.23 3lqiA1 ASP 1604 H 0.02 0.20 0.16 -0.55 8.40 8.23 3lqiA1 ASP 1604 HA -0.00 0.13 0.42 -0.75 4.63 4.43 3lqiA1 ASP 1604 HB2 0.05 -0.04 0.14 -0.04 2.71 2.81 3lqiA1 ASP 1604 HB3 0.03 0.09 0.03 -0.04 2.70 2.80 3lqiA1 GLU 1605 H 0.00 0.05 -0.11 -0.55 8.60 8.00 3lqiA1 GLU 1605 HA -0.57 0.15 0.40 -0.75 4.29 3.51 3lqiA1 GLU 1605 HB2 0.03 -0.03 0.10 -0.04 2.09 2.14 3lqiA1 GLU 1605 HB3 0.07 0.09 0.02 -0.04 1.99 2.13 3lqiA1 GLU 1605 HG2 0.38 0.09 0.04 -0.04 2.34 2.81 3lqiA1 GLU 1605 HG3 0.15 -0.02 0.09 -0.04 2.34 2.52 3lqiA1 MET 1606 H -0.02 0.02 -0.26 -0.55 8.47 7.65 3lqiA1 MET 1606 HA -0.03 0.12 0.44 -0.75 4.52 4.30 3lqiA1 MET 1606 HB2 0.06 -0.03 0.07 -0.04 2.15 2.21 3lqiA1 MET 1606 HB3 0.10 0.07 -0.01 -0.04 2.03 2.15 3lqiA1 MET 1606 HG2 0.05 0.10 0.02 -0.04 2.63 2.76 3lqiA1 MET 1606 HG3 0.04 -0.13 0.05 -0.04 2.56 2.48 3lqiA1 MET 1606 HE3 0.05 0.01 0.03 -0.04 2.10 2.15 3lqiA1 TYR 1607 H 0.04 0.39 -0.34 -0.55 8.29 7.84 3lqiA1 TYR 1607 HA -0.10 0.03 0.39 -0.75 4.56 4.12 3lqiA1 TYR 1607 HB2 -0.08 0.00 0.00 -0.04 3.06 2.94 3lqiA1 TYR 1607 HB3 -0.13 0.11 0.11 -0.04 2.98 3.04 3lqiA1 TYR 1607 HD2 -0.12 0.01 -0.10 -0.04 7.15 6.90 3lqiA1 TYR 1607 HE2 -0.07 0.06 -0.12 -0.04 6.85 6.68 3lqiA1 GLU 1608 H -0.31 0.43 -0.20 -0.55 8.60 7.98 3lqiA1 GLU 1608 HA -0.42 0.06 0.42 -0.75 4.29 3.60 3lqiA1 GLU 1608 HB2 -1.70 0.10 0.17 -0.04 2.09 0.62 3lqiA1 GLU 1608 HB3 -1.52 -0.02 -0.00 -0.04 1.99 0.41 3lqiA1 GLU 1608 HG2 -0.33 0.17 0.10 -0.04 2.34 2.24 3lqiA1 GLU 1608 HG3 -0.71 -0.07 -0.02 -0.04 2.34 1.50 3lqiA1 ILE 1609 H -0.38 0.43 -0.11 -0.55 8.25 7.65 3lqiA1 ILE 1609 HA -0.00 0.09 0.39 -0.75 4.18 3.91 3lqiA1 ILE 1609 HB -0.01 0.00 0.13 -0.04 1.89 1.97 3lqiA1 ILE 1609 HG12 0.38 0.04 0.01 -0.04 1.49 1.88 3lqiA1 ILE 1609 HG13 -0.12 0.13 0.09 -0.04 1.21 1.28 3lqiA1 ILE 1609 HG23 0.10 0.01 -0.11 -0.04 0.93 0.89 3lqiA1 ILE 1609 HD13 0.22 -0.04 -0.05 -0.04 0.88 0.97 3lqiA1 LEU 1610 H -0.13 0.53 -0.22 -0.55 8.37 8.01 3lqiA1 LEU 1610 HA 0.01 0.00 0.42 -0.75 4.35 4.02 3lqiA1 LEU 1610 HB2 0.00 0.01 0.10 -0.04 1.64 1.71 3lqiA1 LEU 1610 HB3 -0.21 0.10 0.14 -0.04 1.64 1.63 3lqiA1 LEU 1610 HG -0.19 0.04 -0.18 -0.04 1.64 1.27 3lqiA1 LEU 1610 HD13 0.10 -0.01 -0.00 -0.04 0.93 0.98 3lqiA1 LEU 1610 HD23 -0.34 -0.04 -0.08 -0.04 0.89 0.40 3lqiA1 SER 1611 H -0.31 0.44 -0.25 -0.55 8.46 7.79 3lqiA1 SER 1611 HA -0.19 -0.03 0.37 -0.75 4.49 3.88 3lqiA1 SER 1611 HB2 -0.24 0.18 0.14 -0.04 3.95 3.99 3lqiA1 SER 1611 HB3 -0.18 -0.06 0.11 -0.04 3.93 3.76 3lqiA1 ASN 1612 H -0.07 0.24 -0.71 -0.55 8.53 7.44 3lqiA1 ASN 1612 HA -0.01 0.17 0.93 -0.75 4.76 5.11 3lqiA1 ASN 1612 HB2 0.05 0.05 0.10 -0.04 2.88 3.04 3lqiA1 ASN 1612 HB3 0.05 -0.06 0.16 -0.04 2.79 2.89 3lqiA1 ASN 1612 HD21 0.24 -0.12 -0.04 -0.04 7.03 7.07 3lqiA1 ASN 1612 HD22 0.21 -0.03 -0.05 -0.04 7.74 7.83 3lqiA1 LEU 1613 H -0.01 0.39 -0.14 -0.55 8.37 8.06 3lqiA1 LEU 1613 HA 0.02 0.02 0.52 -0.75 4.35 4.16 3lqiA1 LEU 1613 HB2 0.02 0.12 0.11 -0.04 1.64 1.85 3lqiA1 LEU 1613 HB3 0.04 -0.04 0.09 -0.04 1.64 1.69 3lqiA1 LEU 1613 HG 0.04 0.09 0.06 -0.04 1.64 1.80 3lqiA1 LEU 1613 HD13 0.12 -0.05 -0.06 -0.04 0.93 0.90 3lqiA1 LEU 1613 HD23 0.05 -0.01 -0.04 -0.04 0.89 0.85 3lqiA1 PRO 1614 HA 0.00 0.10 0.48 -0.51 4.44 4.51 3lqiA1 PRO 1614 HB2 0.01 -0.14 0.05 -0.04 2.28 2.15 3lqiA1 PRO 1614 HB3 0.01 0.08 0.14 -0.04 2.02 2.21 3lqiA1 PRO 1614 HG2 0.02 -0.06 0.06 -0.04 2.03 2.02 3lqiA1 PRO 1614 HG3 0.02 0.05 0.07 -0.04 2.03 2.13 3lqiA1 PRO 1614 HD2 0.03 0.07 0.23 -0.04 3.68 3.96 3lqiA1 PRO 1614 HD3 0.02 0.17 0.21 -0.04 3.65 4.00 3lqiA1 GLU 1615 H 0.00 0.14 0.17 -0.55 8.60 8.36 3lqiA1 GLU 1615 HA -0.01 0.18 0.34 -0.75 4.29 4.06 3lqiA1 GLU 1615 HB2 -0.00 -0.05 0.06 -0.04 2.09 2.06 3lqiA1 GLU 1615 HB3 -0.01 0.01 0.06 -0.04 1.99 2.02 3lqiA1 GLU 1615 HG2 -0.01 0.08 0.07 -0.04 2.34 2.44 3lqiA1 GLU 1615 HG3 -0.00 -0.02 0.13 -0.04 2.34 2.41 3lqiA1 SER 1616 H 0.00 0.01 -0.38 -0.55 8.46 7.56 3lqiA1 SER 1616 HA 0.00 0.09 0.40 -0.75 4.49 4.22 3lqiA1 SER 1616 HB2 0.01 0.00 0.07 -0.04 3.95 3.98 3lqiA1 SER 1616 HB3 0.00 -0.01 0.05 -0.04 3.93 3.93 3lqiA1 VAL 1617 H 0.02 0.57 -0.52 -0.55 8.24 7.76 3lqiA1 VAL 1617 HA 0.04 0.04 0.74 -0.75 4.13 4.20 3lqiA1 VAL 1617 HB 0.05 0.19 0.11 -0.04 2.12 2.44 3lqiA1 VAL 1617 HG13 0.13 -0.03 -0.16 -0.04 0.97 0.87 3lqiA1 VAL 1617 HG23 0.04 -0.03 -0.05 -0.04 0.95 0.86 3lqiA1 ALA 1618 H 0.03 0.13 0.03 -0.55 8.40 8.05 3lqiA1 ALA 1618 HA -0.00 0.21 0.67 -0.75 4.34 4.46 3lqiA1 ALA 1618 HB3 -0.02 0.00 0.06 -0.04 1.41 1.41 3lqiA1 TYR 1619 H -0.01 0.22 0.20 -0.55 8.29 8.14 3lqiA1 TYR 1619 HA -0.46 0.06 0.62 -0.75 4.56 4.03 3lqiA1 TYR 1619 HB2 -0.48 0.09 0.01 -0.04 3.06 2.65 3lqiA1 TYR 1619 HB3 -0.33 0.13 0.02 -0.04 2.98 2.76 3lqiA1 TYR 1619 HD2 -1.28 0.03 -0.52 -0.04 7.15 5.34 3lqiA1 TYR 1619 HE2 -0.43 0.01 -0.18 -0.04 6.85 6.20 3lqiA1 THR 1620 H -0.75 0.27 0.12 -0.55 8.28 7.38 3lqiA1 THR 1620 HA -0.39 -0.03 0.81 -0.75 4.39 4.04 3lqiA1 THR 1620 HB -0.11 0.05 -0.13 -0.04 4.32 4.09 3lqiA1 THR 1620 HG23 -0.05 0.03 -0.24 -0.04 1.22 0.91 3lqiA1 CYS 1621 H -0.30 0.02 0.09 -0.55 8.50 7.77 3lqiA1 CYS 1621 HA -0.12 0.18 0.45 -0.75 4.58 4.34 3lqiA1 CYS 1621 HB2 0.08 0.02 0.13 -0.04 2.97 3.16 3lqiA1 CYS 1621 HB3 0.01 0.07 0.08 -0.04 2.97 3.08 3lqiA1 VAL 1622 H 0.12 0.17 0.14 -0.55 8.24 8.12 3lqiA1 VAL 1622 HA 0.15 0.12 0.39 -0.75 4.13 4.04 3lqiA1 VAL 1622 HB 0.10 0.10 0.04 -0.04 2.12 2.32 3lqiA1 VAL 1622 HG13 0.16 0.01 0.08 -0.04 0.97 1.17 3lqiA1 VAL 1622 HG23 0.09 0.00 0.01 -0.04 0.95 1.01 3lqiA1 ASN 1623 H 0.05 -0.05 -0.24 -0.55 8.53 7.75 3lqiA1 ASN 1623 HA 0.05 0.20 0.47 -0.75 4.76 4.73 3lqiA1 ASN 1623 HB2 0.03 -0.12 0.02 -0.04 2.88 2.77 3lqiA1 ASN 1623 HB3 0.03 0.08 -0.00 -0.04 2.79 2.86 3lqiA1 ASN 1623 HD21 0.06 0.12 0.01 -0.04 7.03 7.17 3lqiA1 ASN 1623 HD22 0.05 -0.05 0.02 -0.04 7.74 7.72 3lqiA1 CYS 1624 H -0.01 -0.01 -0.30 -0.55 8.50 7.63 3lqiA1 CYS 1624 HA -0.01 0.29 0.72 -0.75 4.58 4.82 3lqiA1 CYS 1624 HB2 -0.07 -0.16 0.05 -0.04 2.97 2.75 3lqiA1 CYS 1624 HB3 -0.04 0.04 0.11 -0.04 2.97 3.04 3lqiA1 THR 1625 H -0.00 0.27 -0.37 -0.55 8.28 7.63 3lqiA1 THR 1625 HA -0.09 -0.03 0.57 -0.75 4.39 4.08 3lqiA1 THR 1625 HB -0.04 0.10 0.05 -0.04 4.32 4.39 3lqiA1 THR 1625 HG23 -0.36 -0.07 -0.18 -0.04 1.22 0.58 3lqiA1 GLU 1626 H -0.11 0.08 0.18 -0.55 8.60 8.21 3lqiA1 GLU 1626 HA -0.04 0.22 0.70 -0.75 4.29 4.41 3lqiA1 GLU 1626 HB2 -0.05 -0.05 0.10 -0.04 2.09 2.04 3lqiA1 GLU 1626 HB3 -0.03 0.01 0.02 -0.04 1.99 1.95 3lqiA1 GLU 1626 HG2 -0.03 0.08 -0.08 -0.04 2.34 2.27 3lqiA1 GLU 1626 HG3 -0.02 -0.02 -0.00 -0.04 2.34 2.26 3lqiA1 ARG 1627 H -0.18 0.01 0.03 -0.55 8.46 7.77 3lqiA1 ARG 1627 HA -0.08 0.22 0.92 -0.75 4.34 4.65 3lqiA1 ARG 1627 HB2 -0.09 -0.10 0.09 -0.04 1.90 1.76 3lqiA1 ARG 1627 HB3 -0.07 0.10 -0.10 -0.04 1.80 1.69 3lqiA1 ARG 1627 HG2 -0.03 0.11 -0.08 -0.04 1.67 1.63 3lqiA1 ARG 1627 HG3 -0.05 -0.06 -0.12 -0.04 1.67 1.40 3lqiA1 ARG 1627 HD2 -0.03 0.05 -0.04 -0.04 3.22 3.16 3lqiA1 ARG 1627 HD3 -0.02 0.01 -0.02 -0.04 3.22 3.15 3lqiA1 HIS 1628 H 0.03 0.24 0.06 -0.55 8.41 8.20 3lqiA1 HIS 1628 HA -0.07 -0.06 0.59 -0.75 4.63 4.34 3lqiA1 HIS 1628 HB2 -0.03 0.04 0.04 -0.04 3.26 3.28 3lqiA1 HIS 1628 HB3 -0.05 -0.01 -0.01 -0.04 3.20 3.09 3lqiA1 HIS 1628 HD2 -0.01 0.05 -0.12 -0.04 6.97 6.84 3lqiA1 HIS 1628 HE1 0.01 0.03 -0.02 -0.04 7.75 7.72 3lqiA1 PRO 1629 HA -0.03 -0.01 0.39 -0.51 4.44 4.28 3lqiA1 PRO 1629 HB2 -0.13 0.04 -0.04 -0.04 2.28 2.11 3lqiA1 PRO 1629 HB3 -0.14 0.00 0.06 -0.04 2.02 1.91 3lqiA1 PRO 1629 HG2 -0.06 0.05 0.06 -0.04 2.03 2.04 3lqiA1 PRO 1629 HG3 -0.04 0.03 0.03 -0.04 2.03 2.01 3lqiA1 PRO 1629 HD2 -0.04 0.05 0.18 -0.04 3.68 3.83 3lqiA1 PRO 1629 HD3 -0.01 0.19 0.45 -0.04 3.65 4.23 3lqiA1 ALA 1630 H -0.23 0.07 0.17 -0.55 8.40 7.87 3lqiA1 ALA 1630 HA -0.19 0.27 0.52 -0.75 4.34 4.19 3lqiA1 ALA 1630 HB3 -0.36 -0.01 0.15 -0.04 1.41 1.16 3lqiA1 GLU 1631 H -0.07 0.18 0.24 -0.55 8.60 8.40 3lqiA1 GLU 1631 HA -0.07 0.12 0.44 -0.75 4.29 4.03 3lqiA1 GLU 1631 HB2 -0.02 0.05 0.19 -0.04 2.09 2.28 3lqiA1 GLU 1631 HB3 0.04 0.01 0.16 -0.04 1.99 2.16 3lqiA1 GLU 1631 HG2 0.03 -0.02 -0.09 -0.04 2.34 2.22 3lqiA1 GLU 1631 HG3 -0.00 0.02 0.08 -0.04 2.34 2.39 3lqiA1 TRP 1632 H 0.15 0.09 -0.15 -0.55 7.97 7.51 3lqiA1 TRP 1632 HA 0.01 0.13 0.38 -0.75 4.62 4.38 3lqiA1 TRP 1632 HB2 0.07 0.06 -0.02 -0.04 3.23 3.29 3lqiA1 TRP 1632 HB3 0.02 0.30 0.03 -0.04 3.23 3.54 3lqiA1 TRP 1632 HD1 -0.11 0.02 0.14 -0.04 7.22 7.23 3lqiA1 TRP 1632 HE1 -0.13 0.28 0.11 -0.04 10.20 10.42 3lqiA1 TRP 1632 HE3 0.08 0.01 -0.31 -0.04 7.59 7.33 3lqiA1 TRP 1632 HZ2 0.22 0.01 -0.01 -0.04 7.44 7.62 3lqiA1 TRP 1632 HZ3 0.07 0.01 -0.09 -0.04 7.13 7.08 3lqiA1 TRP 1632 HH2 0.12 0.08 -0.03 -0.04 7.19 7.33 3lqiA1 ARG 1633 H -0.92 0.19 -0.35 -0.55 8.46 6.83 3lqiA1 ARG 1633 HA -0.55 0.07 0.45 -0.75 4.34 3.55 3lqiA1 ARG 1633 HB2 -0.61 0.16 0.08 -0.04 1.90 1.49 3lqiA1 ARG 1633 HB3 -0.43 0.03 -0.01 -0.04 1.80 1.35 3lqiA1 ARG 1633 HG2 -1.45 0.04 0.02 -0.04 1.67 0.24 3lqiA1 ARG 1633 HG3 -2.35 -0.09 0.03 -0.04 1.67 -0.77 3lqiA1 ARG 1633 HD2 -0.40 -0.15 0.08 -0.04 3.22 2.71 3lqiA1 ARG 1633 HD3 -0.32 0.06 0.03 -0.04 3.22 2.94 3lqiA1 LEU 1634 H -0.20 0.38 -0.19 -0.55 8.37 7.81 3lqiA1 LEU 1634 HA -0.08 0.05 0.45 -0.75 4.35 4.02 3lqiA1 LEU 1634 HB2 -0.06 0.11 0.15 -0.04 1.64 1.80 3lqiA1 LEU 1634 HB3 -0.04 -0.02 0.01 -0.04 1.64 1.55 3lqiA1 LEU 1634 HG -0.13 0.13 -0.09 -0.04 1.64 1.51 3lqiA1 LEU 1634 HD13 -0.05 -0.00 -0.04 -0.04 0.93 0.80 3lqiA1 LEU 1634 HD23 -0.07 -0.01 -0.02 -0.04 0.89 0.75 3lqiA1 ALA 1635 H -0.00 0.54 -0.06 -0.55 8.40 8.33 3lqiA1 ALA 1635 HA 0.02 0.03 0.42 -0.75 4.34 4.05 3lqiA1 ALA 1635 HB3 0.07 0.03 0.09 -0.04 1.41 1.55 3lqiA1 LEU 1636 H 0.08 0.48 -0.28 -0.55 8.37 8.10 3lqiA1 LEU 1636 HA 0.09 0.06 0.42 -0.75 4.35 4.17 3lqiA1 LEU 1636 HB2 0.27 0.08 0.11 -0.04 1.64 2.07 3lqiA1 LEU 1636 HB3 0.11 0.06 0.16 -0.04 1.64 1.93 3lqiA1 LEU 1636 HG 0.10 -0.03 -0.21 -0.04 1.64 1.47 3lqiA1 LEU 1636 HD13 0.09 -0.01 -0.01 -0.04 0.93 0.96 3lqiA1 LEU 1636 HD23 0.30 -0.03 -0.04 -0.04 0.89 1.08 3lqiA1 GLU 1637 H 0.00 0.52 -0.13 -0.55 8.60 8.45 3lqiA1 GLU 1637 HA 0.03 -0.01 0.45 -0.75 4.29 4.01 3lqiA1 GLU 1637 HB2 -0.03 0.12 0.20 -0.04 2.09 2.34 3lqiA1 GLU 1637 HB3 -0.02 0.08 0.16 -0.04 1.99 2.18 3lqiA1 GLU 1637 HG2 0.00 -0.04 0.08 -0.04 2.34 2.34 3lqiA1 GLU 1637 HG3 -0.02 -0.01 0.03 -0.04 2.34 2.31 3lqiA1 LYS 1638 H 0.01 0.55 -0.13 -0.55 8.42 8.29 3lqiA1 LYS 1638 HA 0.01 0.02 0.45 -0.75 4.32 4.05 3lqiA1 LYS 1638 HB2 0.01 0.08 0.13 -0.04 1.87 2.05 3lqiA1 LYS 1638 HB3 0.01 -0.05 0.04 -0.04 1.79 1.74 3lqiA1 LYS 1638 HG2 -0.00 -0.05 0.03 -0.04 1.46 1.40 3lqiA1 LYS 1638 HG3 -0.00 0.27 0.13 -0.04 1.46 1.82 3lqiA1 LYS 1638 HD2 0.00 -0.01 -0.06 -0.04 1.69 1.58 3lqiA1 LYS 1638 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.60 3lqiA1 LYS 1638 HE2 -0.02 -0.02 -0.05 -0.04 2.99 2.86 3lqiA1 LYS 1638 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.88 3lqiA1 GLU 1639 H 0.04 0.59 -0.15 -0.55 8.60 8.53 3lqiA1 GLU 1639 HA 0.03 -0.01 0.41 -0.75 4.29 3.96 3lqiA1 GLU 1639 HB2 0.04 0.07 0.15 -0.04 2.09 2.32 3lqiA1 GLU 1639 HB3 0.06 0.06 0.17 -0.04 1.99 2.24 3lqiA1 GLU 1639 HG2 0.06 0.07 -0.04 -0.04 2.34 2.38 3lqiA1 GLU 1639 HG3 0.08 -0.05 -0.18 -0.04 2.34 2.16 3lqiA1 LEU 1640 H 0.06 0.52 -0.22 -0.55 8.37 8.18 3lqiA1 LEU 1640 HA 0.15 0.01 0.43 -0.75 4.35 4.19 3lqiA1 LEU 1640 HB2 0.08 -0.02 0.12 -0.04 1.64 1.79 3lqiA1 LEU 1640 HB3 0.05 0.17 0.20 -0.04 1.64 2.02 3lqiA1 LEU 1640 HG 0.04 0.03 -0.24 -0.04 1.64 1.43 3lqiA1 LEU 1640 HD13 0.08 -0.04 -0.02 -0.04 0.93 0.91 3lqiA1 LEU 1640 HD23 0.05 0.05 0.07 -0.04 0.89 1.02 3lqiA1 GLN 1641 H 0.03 0.47 -0.05 -0.55 8.47 8.37 3lqiA1 GLN 1641 HA -0.01 0.00 0.44 -0.75 4.36 4.04 3lqiA1 GLN 1641 HB2 0.01 0.09 0.18 -0.04 2.15 2.39 3lqiA1 GLN 1641 HB3 0.01 -0.04 0.04 -0.04 2.02 1.98 3lqiA1 GLN 1641 HG2 0.02 0.14 0.14 -0.04 2.40 2.66 3lqiA1 GLN 1641 HG3 0.02 -0.01 0.06 -0.04 2.39 2.41 3lqiA1 GLN 1641 HE21 0.05 0.57 0.16 -0.04 6.97 7.71 3lqiA1 GLN 1641 HE22 0.03 -0.07 0.06 -0.04 7.69 7.67 3lqiA1 ILE 1642 H 0.01 0.68 -0.11 -0.55 8.25 8.28 3lqiA1 ILE 1642 HA -0.01 -0.02 0.40 -0.75 4.18 3.79 3lqiA1 ILE 1642 HB 0.00 0.11 0.16 -0.04 1.89 2.12 3lqiA1 ILE 1642 HG12 -0.00 -0.07 0.03 -0.04 1.49 1.40 3lqiA1 ILE 1642 HG13 0.01 0.17 0.10 -0.04 1.21 1.44 3lqiA1 ILE 1642 HG23 -0.02 -0.02 -0.13 -0.04 0.93 0.72 3lqiA1 ILE 1642 HD13 0.00 -0.03 -0.08 -0.04 0.88 0.73 3lqiA1 SER 1643 H 0.01 0.65 -0.14 -0.55 8.46 8.43 3lqiA1 SER 1643 HA -0.13 0.01 0.43 -0.75 4.49 4.05 3lqiA1 SER 1643 HB2 0.16 0.05 0.17 -0.04 3.95 4.30 3lqiA1 SER 1643 HB3 -0.43 -0.05 0.02 -0.04 3.93 3.43 3lqiA1 LEU 1644 H -0.00 0.59 -0.13 -0.55 8.37 8.28 3lqiA1 LEU 1644 HA -0.27 -0.02 0.42 -0.75 4.35 3.73 3lqiA1 LEU 1644 HB2 -0.22 0.13 0.16 -0.04 1.64 1.67 3lqiA1 LEU 1644 HB3 -0.81 -0.09 -0.04 -0.04 1.64 0.65 3lqiA1 LEU 1644 HG -0.03 0.29 0.04 -0.04 1.64 1.89 3lqiA1 LEU 1644 HD13 -0.14 -0.03 -0.24 -0.04 0.93 0.48 3lqiA1 LEU 1644 HD23 -0.52 -0.05 -0.11 -0.04 0.89 0.17 3lqiA1 LYS 1645 H -0.09 0.80 0.01 -0.55 8.42 8.58 3lqiA1 LYS 1645 HA -0.03 -0.07 0.35 -0.75 4.32 3.82 3lqiA1 LYS 1645 HB2 -0.02 0.16 0.15 -0.04 1.87 2.12 3lqiA1 LYS 1645 HB3 0.00 -0.07 -0.02 -0.04 1.79 1.66 3lqiA1 LYS 1645 HG2 0.01 -0.08 0.01 -0.04 1.46 1.36 3lqiA1 LYS 1645 HG3 -0.02 0.06 0.07 -0.04 1.46 1.53 3lqiA1 LYS 1645 HD2 0.00 0.02 -0.12 -0.04 1.69 1.54 3lqiA1 LYS 1645 HD3 0.01 -0.04 -0.04 -0.04 1.68 1.57 3lqiA1 LYS 1645 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.92 3lqiA1 LYS 1645 HE3 0.03 -0.04 -0.05 -0.04 2.99 2.88 3lqiA1 GLN 1646 H -0.05 0.55 -0.45 -0.55 8.47 7.97 3lqiA1 GLN 1646 HA -0.01 -0.04 0.36 -0.75 4.36 3.93 3lqiA1 GLN 1646 HB2 -0.07 0.24 0.22 -0.04 2.15 2.50 3lqiA1 GLN 1646 HB3 -0.09 0.04 0.10 -0.04 2.02 2.03 3lqiA1 GLN 1646 HG2 -0.03 -0.08 0.02 -0.04 2.40 2.27 3lqiA1 GLN 1646 HG3 -0.03 -0.03 0.03 -0.04 2.39 2.32 3lqiA1 GLN 1646 HE21 -0.07 0.02 -0.02 -0.04 6.97 6.85 3lqiA1 GLN 1646 HE22 -0.05 -0.05 -0.03 -0.04 7.69 7.52 3lqiA1 VAL 1647 H -0.01 0.47 -0.09 -0.55 8.24 8.06 3lqiA1 VAL 1647 HA 0.05 0.01 0.39 -0.75 4.13 3.82 3lqiA1 VAL 1647 HB 0.37 0.09 0.11 -0.04 2.12 2.65 3lqiA1 VAL 1647 HG13 0.28 -0.04 -0.10 -0.04 0.97 1.07 3lqiA1 VAL 1647 HG23 0.05 0.08 0.04 -0.04 0.95 1.08 3lqiA1 LEU 1648 H 0.15 0.51 -0.15 -0.55 8.37 8.34 3lqiA1 LEU 1648 HA 0.20 -0.00 0.39 -0.75 4.35 4.19 3lqiA1 LEU 1648 HB2 0.31 -0.01 0.01 -0.04 1.64 1.92 3lqiA1 LEU 1648 HB3 0.10 0.10 0.09 -0.04 1.64 1.89 3lqiA1 LEU 1648 HG 0.09 -0.00 -0.24 -0.04 1.64 1.45 3lqiA1 LEU 1648 HD13 0.10 -0.01 0.02 -0.04 0.93 1.01 3lqiA1 LEU 1648 HD23 0.14 -0.01 -0.11 -0.04 0.89 0.87 3lqiA1 THR 1649 H 0.07 0.77 -0.06 -0.55 8.28 8.51 3lqiA1 THR 1649 HA 0.06 0.02 0.51 -0.75 4.39 4.23 3lqiA1 THR 1649 HB 0.04 -0.06 0.04 -0.04 4.32 4.31 3lqiA1 THR 1649 HG23 0.04 0.14 0.03 -0.04 1.22 1.39 3lqiA1 ALA 1650 H 0.09 0.53 -0.15 -0.55 8.40 8.32 3lqiA1 ALA 1650 HA 0.13 0.01 0.37 -0.75 4.34 4.10 3lqiA1 ALA 1650 HB3 0.13 0.04 0.10 -0.04 1.41 1.64 3lqiA1 LEU 1651 H 0.15 0.35 -0.39 -0.55 8.37 7.93 3lqiA1 LEU 1651 HA 0.29 0.02 0.56 -0.75 4.35 4.47 3lqiA1 LEU 1651 HB2 0.10 0.12 0.11 -0.04 1.64 1.93 3lqiA1 LEU 1651 HB3 0.09 -0.07 -0.03 -0.04 1.64 1.59 3lqiA1 LEU 1651 HG 0.20 0.32 0.05 -0.04 1.64 2.16 3lqiA1 LEU 1651 HD13 0.07 -0.03 -0.06 -0.04 0.93 0.87 3lqiA1 LEU 1651 HD23 0.35 -0.03 -0.06 -0.04 0.89 1.12 3lqiA1 LEU 1652 H 0.08 0.51 -0.05 -0.55 8.37 8.37 3lqiA1 LEU 1652 HA 0.00 -0.02 0.42 -0.75 4.35 4.00 3lqiA1 LEU 1652 HB2 0.05 0.07 0.23 -0.04 1.64 1.95 3lqiA1 LEU 1652 HB3 0.02 -0.03 -0.02 -0.04 1.64 1.57 3lqiA1 LEU 1652 HG -0.01 -0.06 -0.00 -0.04 1.64 1.53 3lqiA1 LEU 1652 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.86 3lqiA1 LEU 1652 HD23 0.05 0.06 -0.12 -0.04 0.89 0.83 3lqiA1 ASN 1653 H 0.07 0.57 -0.28 -0.55 8.53 8.34 3lqiA1 ASN 1653 HA 0.04 0.09 0.58 -0.75 4.76 4.72 3lqiA1 ASN 1653 HB2 0.07 0.09 0.04 -0.04 2.88 3.03 3lqiA1 ASN 1653 HB3 0.04 -0.09 0.07 -0.04 2.79 2.77 3lqiA1 ASN 1653 HD21 0.04 -0.05 -0.04 -0.04 7.03 6.94 3lqiA1 ASN 1653 HD22 0.04 -0.03 -0.06 -0.04 7.74 7.66 3lqiA1 SER 1654 H 0.06 0.26 -0.57 -0.55 8.46 7.66 3lqiA1 SER 1654 HA -0.06 0.04 0.63 -0.75 4.49 4.34 3lqiA1 SER 1654 HB2 -0.07 0.25 0.19 -0.04 3.95 4.28 3lqiA1 SER 1654 HB3 0.02 0.09 0.24 -0.04 3.93 4.24 3lqiA1 ARG 1655 H -0.04 0.19 0.19 -0.55 8.46 8.24 3lqiA1 ARG 1655 HA 0.09 0.14 0.34 -0.75 4.34 4.15 3lqiA1 ARG 1655 HB2 -0.05 -0.05 0.20 -0.04 1.90 1.96 3lqiA1 ARG 1655 HB3 -0.07 0.02 0.00 -0.04 1.80 1.71 3lqiA1 ARG 1655 HG2 0.09 0.01 0.04 -0.04 1.67 1.78 3lqiA1 ARG 1655 HG3 0.04 0.09 0.06 -0.04 1.67 1.82 3lqiA1 ARG 1655 HD2 0.02 0.03 0.04 -0.04 3.22 3.27 3lqiA1 ARG 1655 HD3 -0.02 -0.02 0.07 -0.04 3.22 3.21 3lqiA1 THR 1656 H -0.12 0.09 -0.04 -0.55 8.28 7.67 3lqiA1 THR 1656 HA -0.22 0.09 0.38 -0.75 4.39 3.89 3lqiA1 THR 1656 HB -0.11 -0.04 0.09 -0.04 4.32 4.21 3lqiA1 THR 1656 HG23 -0.06 0.02 -0.10 -0.04 1.22 1.04 3lqiA1 THR 1657 H -0.05 0.08 -0.16 -0.55 8.28 7.60 3lqiA1 THR 1657 HA 0.03 0.05 0.40 -0.75 4.39 4.11 3lqiA1 THR 1657 HB 0.07 -0.01 0.07 -0.04 4.32 4.40 3lqiA1 THR 1657 HG23 0.04 -0.02 0.07 -0.04 1.22 1.26 3lqiA1 SER 1658 H 0.03 0.67 -0.11 -0.55 8.46 8.51 3lqiA1 SER 1658 HA -0.02 -0.11 0.41 -0.75 4.49 4.02 3lqiA1 SER 1658 HB2 0.02 0.21 0.06 -0.04 3.95 4.20 3lqiA1 SER 1658 HB3 0.08 0.03 0.11 -0.04 3.93 4.11 3lqiA1 HIS 1659 H 0.21 0.67 -0.13 -0.55 8.41 8.62 3lqiA1 HIS 1659 HA 0.03 -0.04 0.37 -0.75 4.63 4.23 3lqiA1 HIS 1659 HB2 -0.00 0.21 0.30 -0.04 3.26 3.73 3lqiA1 HIS 1659 HB3 0.01 -0.04 0.02 -0.04 3.20 3.15 3lqiA1 HIS 1659 HD2 0.01 -0.01 -0.01 -0.04 6.97 6.92 3lqiA1 HIS 1659 HE1 0.01 -0.04 -0.02 -0.04 7.75 7.65 3lqiA1 LEU 1660 H 0.11 0.44 -0.04 -0.55 8.37 8.33 3lqiA1 LEU 1660 HA 0.06 0.07 0.49 -0.75 4.35 4.21 3lqiA1 LEU 1660 HB2 0.03 -0.00 0.05 -0.04 1.64 1.68 3lqiA1 LEU 1660 HB3 0.03 -0.03 0.08 -0.04 1.64 1.68 3lqiA1 LEU 1660 HG 0.06 0.26 0.15 -0.04 1.64 2.07 3lqiA1 LEU 1660 HD13 0.02 -0.05 -0.10 -0.04 0.93 0.77 3lqiA1 LEU 1660 HD23 0.05 -0.02 -0.00 -0.04 0.89 0.88 3lqiA1 LEU 1661 H 0.01 0.66 -0.05 -0.55 8.37 8.43 3lqiA1 LEU 1661 HA -0.02 0.31 1.15 -0.75 4.35 5.03 3lqiA1 LEU 1661 HB2 -0.04 0.02 -0.03 -0.04 1.64 1.55 3lqiA1 LEU 1661 HB3 -0.06 -0.12 0.03 -0.04 1.64 1.45 3lqiA1 LEU 1661 HG 0.00 -0.05 -0.22 -0.04 1.64 1.34 3lqiA1 LEU 1661 HD13 -0.03 -0.03 -0.09 -0.04 0.93 0.73 3lqiA1 LEU 1661 HD23 -0.02 0.09 -0.17 -0.04 0.89 0.75 3lqiA1 ARG 1662 H -0.08 0.60 0.21 -0.55 8.46 8.63 3lqiA1 ARG 1662 HA -0.21 -0.21 0.44 -0.75 4.34 3.60 3lqiA1 ARG 1662 HB2 -0.23 -0.00 0.17 -0.04 1.90 1.79 3lqiA1 ARG 1662 HB3 -0.38 0.19 0.18 -0.04 1.80 1.75 3lqiA1 ARG 1662 HG2 -2.26 0.02 -0.20 -0.04 1.67 -0.80 3lqiA1 ARG 1662 HG3 -0.64 -0.20 -0.05 -0.04 1.67 0.74 3lqiA1 ARG 1662 HD2 -0.20 0.02 0.01 -0.04 3.22 3.00 3lqiA1 ARG 1662 HD3 -0.28 0.06 -0.01 -0.04 3.22 2.95 3lqiA1 TYR 1663 H -0.06 0.36 -0.08 -0.55 8.29 7.95 3lqiA1 TYR 1663 HA -0.01 0.04 0.93 -0.75 4.56 4.77 3lqiA1 TYR 1663 HB2 -0.02 0.07 0.06 -0.04 3.06 3.13 3lqiA1 TYR 1663 HB3 -0.01 0.03 -0.03 -0.04 2.98 2.92 3lqiA1 TYR 1663 HD2 -0.02 0.04 -0.02 -0.04 7.15 7.11 3lqiA1 TYR 1663 HE2 -0.01 0.00 -0.04 -0.04 6.85 6.76 3lqiA1 ARG 1664 H 0.09 0.06 0.10 -0.55 8.46 8.16 3lqiA1 ARG 1664 HA 0.03 0.25 0.79 -0.75 4.34 4.65 3lqiA1 ARG 1664 HB2 0.01 0.08 0.01 -0.04 1.90 1.95 3lqiA1 ARG 1664 HB3 0.02 -0.09 0.07 -0.04 1.80 1.76 3lqiA1 ARG 1664 HG2 0.01 -0.07 0.12 -0.04 1.67 1.68 3lqiA1 ARG 1664 HG3 -0.01 0.12 0.08 -0.04 1.67 1.82 3lqiA1 ARG 1664 HD2 -0.00 -0.05 0.01 -0.04 3.22 3.14 3lqiA1 ARG 1664 HD3 0.00 -0.05 -0.15 -0.04 3.22 2.98 3lqiA1 GLN 1665 H 0.02 0.22 0.08 -0.55 8.47 8.24 3lqiA1 GLN 1665 HA 0.01 0.05 0.19 -0.75 4.36 3.85 3lqiA1 GLN 1665 HB2 0.02 0.56 0.71 -0.04 2.15 3.40 3lqiA1 GLN 1665 HB3 0.01 -0.04 0.14 -0.04 2.02 2.08 3lqiA1 GLN 1665 HG2 0.00 -0.02 0.00 -0.04 2.40 2.35 3lqiA1 GLN 1665 HG3 0.01 -0.05 -0.23 -0.04 2.39 2.08 3lqiA1 GLN 1665 HE21 0.00 -0.02 0.00 -0.04 6.97 6.91 3lqiA1 GLN 1665 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 3lqiA1 GLN 1704 HA -0.05 -0.03 0.12 -0.75 4.36 3.64 3lqiA1 GLN 1704 HB2 -0.03 -0.03 0.02 -0.04 2.15 2.06 3lqiA1 GLN 1704 HB3 -0.04 -0.02 0.02 -0.04 2.02 1.94 3lqiA1 GLN 1704 HG2 -0.04 0.06 -0.34 -0.04 2.40 2.04 3lqiA1 GLN 1704 HG3 -0.03 -0.04 -0.14 -0.04 2.39 2.13 3lqiA1 GLN 1704 HE21 -0.04 -0.00 -0.02 -0.04 6.97 6.86 3lqiA1 GLN 1704 HE22 -0.03 -0.01 -0.03 -0.04 7.69 7.59 3lqiA1 PRO 1705 HA -0.03 -0.09 0.48 -0.51 4.44 4.30 3lqiA1 PRO 1705 HB2 -0.04 0.05 0.03 -0.04 2.28 2.28 3lqiA1 PRO 1705 HB3 0.00 -0.11 -0.18 -0.04 2.02 1.69 3lqiA1 PRO 1705 HG2 0.03 -0.02 -0.02 -0.04 2.03 1.99 3lqiA1 PRO 1705 HG3 -0.03 0.03 -0.06 -0.04 2.03 1.93 3lqiA1 PRO 1705 HD2 -0.05 0.08 0.13 -0.04 3.68 3.80 3lqiA1 PRO 1705 HD3 -0.05 0.11 0.10 -0.04 3.65 3.76 3lqiA1 LEU 1706 H -0.03 0.03 0.22 -0.55 8.37 8.05 3lqiA1 LEU 1706 HA -0.06 0.21 1.10 -0.75 4.35 4.85 3lqiA1 LEU 1706 HB2 -0.02 -0.04 0.30 -0.04 1.64 1.85 3lqiA1 LEU 1706 HB3 -0.01 -0.04 -0.47 -0.04 1.64 1.08 3lqiA1 LEU 1706 HG -0.03 -0.01 -1.01 -0.04 1.64 0.56 3lqiA1 LEU 1706 HD13 -0.04 0.06 -0.06 -0.04 0.93 0.85 3lqiA1 LEU 1706 HD23 -0.01 -0.01 0.09 -0.04 0.89 0.92 3lqiA1 ASP 1707 H -0.03 0.01 -0.03 -0.55 8.40 7.80 3lqiA1 ASP 1707 HA -0.06 0.26 0.63 -0.75 4.63 4.71 3lqiA1 ASP 1707 HB2 -0.06 0.37 0.03 -0.04 2.71 3.01 3lqiA1 ASP 1707 HB3 -0.02 0.10 -0.13 -0.04 2.70 2.61 3lqiA1 LEU 1708 H -0.09 0.64 0.12 -0.55 8.37 8.49 3lqiA1 LEU 1708 HA -0.06 0.02 0.35 -0.75 4.35 3.91 3lqiA1 LEU 1708 HB2 -0.12 0.01 -0.01 -0.04 1.64 1.48 3lqiA1 LEU 1708 HB3 -0.05 -0.00 0.02 -0.04 1.64 1.56 3lqiA1 LEU 1708 HG -0.09 0.12 -0.23 -0.04 1.64 1.40 3lqiA1 LEU 1708 HD13 -0.04 0.00 -0.20 -0.04 0.93 0.65 3lqiA1 LEU 1708 HD23 -0.12 -0.01 -0.09 -0.04 0.89 0.63 3lqiA1 GLU 1709 H -0.11 0.52 -0.16 -0.55 8.60 8.30 3lqiA1 GLU 1709 HA -0.05 0.07 0.51 -0.75 4.29 4.07 3lqiA1 GLU 1709 HB2 -0.25 0.07 0.05 -0.04 2.09 1.93 3lqiA1 GLU 1709 HB3 0.01 0.02 0.11 -0.04 1.99 2.09 3lqiA1 GLU 1709 HG2 0.26 0.03 -0.02 -0.04 2.34 2.57 3lqiA1 GLU 1709 HG3 0.08 -0.04 -0.16 -0.04 2.34 2.18 3lqiA1 GLY 1710 H -0.01 0.28 -0.15 -0.55 8.43 8.00 3lqiA1 GLY 1710 HA2 0.02 0.08 0.50 -0.51 4.01 4.10 3lqiA1 GLY 1710 HA3 0.00 -0.03 0.34 -0.51 4.01 3.82 3lqiA1 VAL 1711 H 0.02 0.33 -0.23 -0.55 8.24 7.81 3lqiA1 VAL 1711 HA 0.19 0.05 0.36 -0.75 4.13 3.98 3lqiA1 VAL 1711 HB 0.05 0.19 0.12 -0.04 2.12 2.44 3lqiA1 VAL 1711 HG13 0.17 -0.02 -0.10 -0.04 0.97 0.99 3lqiA1 VAL 1711 HG23 -0.03 0.05 -0.13 -0.04 0.95 0.79 3lqiA1 LYS 1712 H 0.06 0.42 -0.29 -0.55 8.42 8.05 3lqiA1 LYS 1712 HA 0.12 0.01 0.42 -0.75 4.32 4.12 3lqiA1 LYS 1712 HB2 0.04 0.15 0.18 -0.04 1.87 2.21 3lqiA1 LYS 1712 HB3 0.05 -0.04 -0.00 -0.04 1.79 1.76 3lqiA1 LYS 1712 HG2 0.06 -0.05 0.01 -0.04 1.46 1.43 3lqiA1 LYS 1712 HG3 0.03 0.28 0.13 -0.04 1.46 1.86 3lqiA1 LYS 1712 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.61 3lqiA1 LYS 1712 HD3 -0.00 -0.02 0.03 -0.04 1.68 1.64 3lqiA1 LYS 1712 HE2 0.03 0.00 -0.02 -0.04 2.99 2.97 3lqiA1 LYS 1712 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.96 3lqiA1 ARG 1713 H 0.05 0.50 -0.11 -0.55 8.46 8.35 3lqiA1 ARG 1713 HA 0.03 0.02 0.37 -0.75 4.34 4.01 3lqiA1 ARG 1713 HB2 0.02 -0.03 0.06 -0.04 1.90 1.91 3lqiA1 ARG 1713 HB3 0.03 0.06 0.14 -0.04 1.80 1.99 3lqiA1 ARG 1713 HG2 0.01 0.01 0.21 -0.04 1.67 1.86 3lqiA1 ARG 1713 HG3 -0.00 0.06 -0.13 -0.04 1.67 1.56 3lqiA1 ARG 1713 HD2 -0.01 -0.00 -0.08 -0.04 3.22 3.08 3lqiA1 ARG 1713 HD3 0.00 -0.02 -0.03 -0.04 3.22 3.13 3lqiA1 LYS 1714 H 0.04 0.43 -0.40 -0.55 8.42 7.95 3lqiA1 LYS 1714 HA -0.08 0.03 0.38 -0.75 4.32 3.90 3lqiA1 LYS 1714 HB2 -0.09 0.08 0.08 -0.04 1.87 1.90 3lqiA1 LYS 1714 HB3 -0.03 0.14 0.10 -0.04 1.79 1.96 3lqiA1 LYS 1714 HG2 -0.86 -0.09 -0.28 -0.04 1.46 0.18 3lqiA1 LYS 1714 HG3 -0.30 -0.01 -0.03 -0.04 1.46 1.08 3lqiA1 LYS 1714 HD2 -0.23 0.03 -0.04 -0.04 1.69 1.41 3lqiA1 LYS 1714 HD3 -0.75 -0.02 -0.06 -0.04 1.68 0.81 3lqiA1 LYS 1714 HE2 -0.74 -0.01 -0.12 -0.04 2.99 2.07 3lqiA1 LYS 1714 HE3 -0.28 0.01 -0.04 -0.04 2.99 2.64 3lqiA1 MET 1715 H 0.20 0.60 -0.07 -0.55 8.47 8.66 3lqiA1 MET 1715 HA 0.32 -0.08 0.39 -0.75 4.52 4.40 3lqiA1 MET 1715 HB2 0.30 0.04 0.10 -0.04 2.15 2.55 3lqiA1 MET 1715 HB3 0.15 0.10 0.24 -0.04 2.03 2.47 3lqiA1 MET 1715 HG2 0.08 -0.02 -0.05 -0.04 2.63 2.61 3lqiA1 MET 1715 HG3 0.08 0.01 -0.15 -0.04 2.56 2.46 3lqiA1 MET 1715 HE3 0.07 -0.01 0.04 -0.04 2.10 2.16 3lqiA1 ASP 1716 H 0.07 0.91 0.00 -0.55 8.40 8.83 3lqiA1 ASP 1716 HA 0.04 0.01 0.40 -0.75 4.63 4.33 3lqiA1 ASP 1716 HB2 0.03 0.07 0.08 -0.04 2.71 2.85 3lqiA1 ASP 1716 HB3 0.03 -0.04 0.02 -0.04 2.70 2.67 3lqiA1 GLN 1717 H 0.02 0.43 -0.35 -0.55 8.47 8.03 3lqiA1 GLN 1717 HA 0.01 0.05 0.51 -0.75 4.36 4.18 3lqiA1 GLN 1717 HB2 -0.02 0.07 0.14 -0.04 2.15 2.30 3lqiA1 GLN 1717 HB3 -0.01 -0.07 0.13 -0.04 2.02 2.02 3lqiA1 GLN 1717 HG2 -0.00 -0.06 0.03 -0.04 2.40 2.33 3lqiA1 GLN 1717 HG3 0.01 0.08 0.07 -0.04 2.39 2.50 3lqiA1 GLN 1717 HE21 -0.01 -0.07 -0.08 -0.04 6.97 6.77 3lqiA1 GLN 1717 HE22 0.00 0.00 -0.01 -0.04 7.69 7.64 3lqiA1 GLY 1718 H 0.03 0.41 -0.66 -0.55 8.43 7.67 3lqiA1 GLY 1718 HA2 0.04 0.04 0.33 -0.51 4.01 3.91 3lqiA1 GLY 1718 HA3 0.01 0.03 0.43 -0.51 4.01 3.97 3lqiA1 ASN 1719 H -0.03 0.49 -0.12 -0.55 8.53 8.32 3lqiA1 ASN 1719 HA -0.03 0.18 0.66 -0.75 4.76 4.81 3lqiA1 ASN 1719 HB2 -0.15 0.10 0.05 -0.04 2.88 2.84 3lqiA1 ASN 1719 HB3 -0.16 -0.09 0.10 -0.04 2.79 2.61 3lqiA1 ASN 1719 HD21 -0.04 -0.01 -0.03 -0.04 7.03 6.91 3lqiA1 ASN 1719 HD22 -0.07 -0.03 -0.01 -0.04 7.74 7.59 3lqiA1 TYR 1720 H 0.10 0.19 -0.29 -0.55 8.29 7.74 3lqiA1 TYR 1720 HA 0.04 0.10 0.91 -0.75 4.56 4.85 3lqiA1 TYR 1720 HB2 0.00 0.05 0.04 -0.04 3.06 3.11 3lqiA1 TYR 1720 HB3 -0.02 -0.02 -0.15 -0.04 2.98 2.75 3lqiA1 TYR 1720 HD2 0.10 -0.05 -0.08 -0.04 7.15 7.08 3lqiA1 TYR 1720 HE2 0.13 0.11 -0.09 -0.04 6.85 6.96 3lqiA1 THR 1721 H 0.15 -0.06 0.15 -0.55 8.28 7.97 3lqiA1 THR 1721 HA 0.06 0.29 0.87 -0.75 4.39 4.86 3lqiA1 THR 1721 HB 0.06 -0.06 0.04 -0.04 4.32 4.32 3lqiA1 THR 1721 HG23 0.05 -0.02 -0.05 -0.04 1.22 1.16 3lqiA1 SER 1722 H 0.12 0.02 0.17 -0.55 8.46 8.23 3lqiA1 SER 1722 HA 0.04 0.15 0.77 -0.75 4.49 4.69 3lqiA1 SER 1722 HB2 0.08 0.13 0.10 -0.04 3.95 4.21 3lqiA1 SER 1722 HB3 0.11 0.08 0.21 -0.04 3.93 4.28 3lqiA1 VAL 1723 H -0.06 0.21 0.19 -0.55 8.24 8.03 3lqiA1 VAL 1723 HA -0.31 0.16 0.39 -0.75 4.13 3.61 3lqiA1 VAL 1723 HB -0.49 -0.07 0.09 -0.04 2.12 1.61 3lqiA1 VAL 1723 HG13 -1.56 0.03 -0.10 -0.04 0.97 -0.70 3lqiA1 VAL 1723 HG23 -0.45 0.05 0.02 -0.04 0.95 0.53 3lqiA1 LEU 1724 H -0.06 0.05 -0.09 -0.55 8.37 7.72 3lqiA1 LEU 1724 HA 0.17 0.13 0.36 -0.75 4.35 4.25 3lqiA1 LEU 1724 HB2 0.33 0.02 0.08 -0.04 1.64 2.02 3lqiA1 LEU 1724 HB3 0.14 -0.06 0.06 -0.04 1.64 1.75 3lqiA1 LEU 1724 HG 0.17 0.03 -0.21 -0.04 1.64 1.58 3lqiA1 LEU 1724 HD13 0.29 0.01 0.01 -0.04 0.93 1.20 3lqiA1 LEU 1724 HD23 0.14 0.01 -0.02 -0.04 0.89 0.99 3lqiA1 GLU 1725 H 0.10 0.00 -0.29 -0.55 8.60 7.86 3lqiA1 GLU 1725 HA 0.13 0.11 0.43 -0.75 4.29 4.21 3lqiA1 GLU 1725 HB2 0.13 -0.03 0.09 -0.04 2.09 2.24 3lqiA1 GLU 1725 HB3 0.21 0.00 0.12 -0.04 1.99 2.28 3lqiA1 GLU 1725 HG2 0.27 0.03 -0.24 -0.04 2.34 2.37 3lqiA1 GLU 1725 HG3 0.12 0.03 0.04 -0.04 2.34 2.48 3lqiA1 PHE 1726 H 0.17 0.48 -0.15 -0.55 8.34 8.29 3lqiA1 PHE 1726 HA -0.24 0.06 0.39 -0.75 4.62 4.08 3lqiA1 PHE 1726 HB2 -0.51 -0.01 0.04 -0.04 3.15 2.64 3lqiA1 PHE 1726 HB3 -0.26 0.03 0.17 -0.04 3.06 2.96 3lqiA1 PHE 1726 HD2 -0.79 -0.00 -0.06 -0.04 7.28 6.39 3lqiA1 PHE 1726 HE2 -0.06 0.01 -0.08 -0.04 7.38 7.21 3lqiA1 PHE 1726 HZ 0.00 -0.02 -0.11 -0.04 7.32 7.15 3lqiA1 SER 1727 H 0.02 0.67 -0.07 -0.55 8.46 8.54 3lqiA1 SER 1727 HA -0.02 0.04 0.40 -0.75 4.49 4.15 3lqiA1 SER 1727 HB2 0.31 -0.03 0.01 -0.04 3.95 4.20 3lqiA1 SER 1727 HB3 0.08 0.01 0.06 -0.04 3.93 4.04 3lqiA1 ASP 1728 H 0.07 0.55 -0.23 -0.55 8.40 8.25 3lqiA1 ASP 1728 HA 0.08 -0.05 0.43 -0.75 4.63 4.34 3lqiA1 ASP 1728 HB2 0.13 0.10 0.23 -0.04 2.71 3.13 3lqiA1 ASP 1728 HB3 0.20 0.01 -0.04 -0.04 2.70 2.83 3lqiA1 ASP 1729 H -0.06 0.58 -0.18 -0.55 8.40 8.18 3lqiA1 ASP 1729 HA -0.20 0.07 0.40 -0.75 4.63 4.14 3lqiA1 ASP 1729 HB2 -0.06 0.12 0.17 -0.04 2.71 2.89 3lqiA1 ASP 1729 HB3 -0.04 -0.04 -0.02 -0.04 2.70 2.55 3lqiA1 ILE 1730 H -0.36 0.38 -0.24 -0.55 8.25 7.48 3lqiA1 ILE 1730 HA -0.36 0.05 0.48 -0.75 4.18 3.61 3lqiA1 ILE 1730 HB -0.70 0.08 0.11 -0.04 1.89 1.33 3lqiA1 ILE 1730 HG12 -0.41 -0.05 -0.05 -0.04 1.49 0.94 3lqiA1 ILE 1730 HG13 -0.64 0.11 0.01 -0.04 1.21 0.65 3lqiA1 ILE 1730 HG23 -0.96 -0.02 -0.11 -0.04 0.93 -0.20 3lqiA1 ILE 1730 HD13 -0.72 -0.02 -0.10 -0.04 0.88 0.01 3lqiA1 VAL 1731 H -0.35 0.69 -0.01 -0.55 8.24 8.02 3lqiA1 VAL 1731 HA -0.67 -0.01 0.38 -0.75 4.13 3.08 3lqiA1 VAL 1731 HB -0.35 0.05 0.11 -0.04 2.12 1.89 3lqiA1 VAL 1731 HG13 -1.64 -0.01 -0.28 -0.04 0.97 -1.00 3lqiA1 VAL 1731 HG23 -0.30 0.07 0.01 -0.04 0.95 0.69 3lqiA1 LYS 1732 H -0.35 0.59 -0.28 -0.55 8.42 7.82 3lqiA1 LYS 1732 HA -0.26 0.03 0.37 -0.75 4.32 3.71 3lqiA1 LYS 1732 HB2 -0.36 0.21 0.13 -0.04 1.87 1.80 3lqiA1 LYS 1732 HB3 -0.34 -0.01 -0.04 -0.04 1.79 1.36 3lqiA1 LYS 1732 HG2 -1.15 -0.05 0.00 -0.04 1.46 0.22 3lqiA1 LYS 1732 HG3 -1.16 -0.04 0.05 -0.04 1.46 0.28 3lqiA1 LYS 1732 HD2 -1.30 -0.11 -0.09 -0.04 1.69 0.15 3lqiA1 LYS 1732 HD3 -0.53 0.01 -0.20 -0.04 1.68 0.93 3lqiA1 LYS 1732 HE2 -0.32 0.10 -0.02 -0.04 2.99 2.70 3lqiA1 LYS 1732 HE3 -0.42 -0.06 -0.04 -0.04 2.99 2.43 3lqiA1 ILE 1733 H -0.25 0.34 -0.27 -0.55 8.25 7.52 3lqiA1 ILE 1733 HA -0.12 0.09 0.43 -0.75 4.18 3.83 3lqiA1 ILE 1733 HB -0.20 0.05 0.12 -0.04 1.89 1.83 3lqiA1 ILE 1733 HG12 -0.11 0.12 -0.16 -0.04 1.49 1.30 3lqiA1 ILE 1733 HG13 -0.17 0.26 0.05 -0.04 1.21 1.31 3lqiA1 ILE 1733 HG23 -0.09 -0.02 -0.07 -0.04 0.93 0.70 3lqiA1 ILE 1733 HD13 -0.12 -0.09 -0.33 -0.04 0.88 0.30 3lqiA1 ILE 1734 H -0.21 0.55 -0.12 -0.55 8.25 7.92 3lqiA1 ILE 1734 HA -0.02 0.03 0.45 -0.75 4.18 3.90 3lqiA1 ILE 1734 HB -0.06 0.07 0.16 -0.04 1.89 2.01 3lqiA1 ILE 1734 HG12 -0.05 -0.06 -0.04 -0.04 1.49 1.30 3lqiA1 ILE 1734 HG13 -0.26 0.24 0.05 -0.04 1.21 1.19 3lqiA1 ILE 1734 HG23 0.26 -0.03 -0.13 -0.04 0.93 0.99 3lqiA1 ILE 1734 HD13 -0.11 -0.03 -0.09 -0.04 0.88 0.60 3lqiA1 GLN 1735 H -0.09 0.83 0.01 -0.55 8.47 8.66 3lqiA1 GLN 1735 HA 0.17 -0.06 0.42 -0.75 4.36 4.13 3lqiA1 GLN 1735 HB2 0.04 -0.00 0.12 -0.04 2.15 2.27 3lqiA1 GLN 1735 HB3 -0.01 0.11 0.10 -0.04 2.02 2.17 3lqiA1 GLN 1735 HG2 0.13 0.31 0.06 -0.04 2.40 2.86 3lqiA1 GLN 1735 HG3 0.09 -0.07 -0.05 -0.04 2.39 2.32 3lqiA1 GLN 1735 HE21 0.14 0.02 0.03 -0.04 6.97 7.12 3lqiA1 GLN 1735 HE22 0.11 -0.01 0.05 -0.04 7.69 7.80 3lqiA1 ALA 1736 H -0.04 0.48 -0.40 -0.55 8.40 7.89 3lqiA1 ALA 1736 HA 0.00 -0.02 0.43 -0.75 4.34 4.00 3lqiA1 ALA 1736 HB3 -0.04 0.05 0.11 -0.04 1.41 1.49 3lqiA1 ALA 1737 H 0.00 0.43 -0.21 -0.55 8.40 8.08 3lqiA1 ALA 1737 HA 0.01 0.05 0.41 -0.75 4.34 4.06 3lqiA1 ALA 1737 HB3 0.02 0.04 0.12 -0.04 1.41 1.54 3lqiA1 ILE 1738 H 0.06 0.48 -0.16 -0.55 8.25 8.07 3lqiA1 ILE 1738 HA 0.05 -0.03 0.37 -0.75 4.18 3.82 3lqiA1 ILE 1738 HB 0.11 0.12 0.16 -0.04 1.89 2.23 3lqiA1 ILE 1738 HG12 0.07 -0.10 -0.04 -0.04 1.49 1.38 3lqiA1 ILE 1738 HG13 0.11 0.23 0.02 -0.04 1.21 1.52 3lqiA1 ILE 1738 HG23 0.07 -0.02 -0.12 -0.04 0.93 0.81 3lqiA1 ILE 1738 HD13 0.17 -0.01 -0.10 -0.04 0.88 0.90 3lqiA1 ASN 1739 H 0.05 0.66 -0.12 -0.55 8.53 8.57 3lqiA1 ASN 1739 HA 0.04 -0.03 0.43 -0.75 4.76 4.45 3lqiA1 ASN 1739 HB2 0.03 0.14 0.11 -0.04 2.88 3.11 3lqiA1 ASN 1739 HB3 0.03 -0.09 0.09 -0.04 2.79 2.78 3lqiA1 ASN 1739 HD21 0.06 -0.06 -0.08 -0.04 7.03 6.91 3lqiA1 ASN 1739 HD22 0.03 -0.02 -0.05 -0.04 7.74 7.66 3lqiA1 SER 1740 H 0.02 0.39 -0.61 -0.55 8.46 7.71 3lqiA1 SER 1740 HA 0.02 0.09 0.92 -0.75 4.49 4.76 3lqiA1 SER 1740 HB2 0.01 -0.08 0.21 -0.04 3.95 4.04 3lqiA1 SER 1740 HB3 0.01 -0.03 0.03 -0.04 3.93 3.89 3lqiA1 ASP 1741 H 0.02 0.40 -0.28 -0.55 8.40 7.99 3lqiA1 ASP 1741 HA 0.02 0.13 0.48 -0.75 4.63 4.51 3lqiA1 ASP 1741 HB2 0.02 -0.10 0.05 -0.04 2.71 2.64 3lqiA1 ASP 1741 HB3 0.03 0.11 0.12 -0.04 2.70 2.91 3lqiA1 GLY 1742 H 0.02 0.17 -0.27 -0.55 8.43 7.79 3lqiA1 GLY 1742 HA2 0.01 0.06 0.26 -0.51 4.01 3.83 3lqiA1 GLY 1742 HA3 0.01 0.13 0.42 -0.51 4.01 4.07 3lqiA1 GLY 1743 H 0.01 0.09 -0.27 -0.55 8.43 7.71 3lqiA1 GLY 1743 HA2 0.01 0.00 0.23 -0.51 4.01 3.74 3lqiA1 GLY 1743 HA3 0.01 0.09 0.39 -0.51 4.01 3.99 3lqiA1 GLN 1744 H 0.01 0.30 -0.78 -0.55 8.47 7.46 3lqiA1 GLN 1744 HA 0.01 0.13 0.54 -0.75 4.36 4.28 3lqiA1 GLN 1744 HB2 0.01 0.08 0.23 -0.04 2.15 2.42 3lqiA1 GLN 1744 HB3 0.01 -0.13 0.09 -0.04 2.02 1.95 3lqiA1 GLN 1744 HG2 0.01 0.01 0.03 -0.04 2.40 2.41 3lqiA1 GLN 1744 HG3 0.01 0.15 0.12 -0.04 2.39 2.63 3lqiA1 GLN 1744 HE21 0.01 -0.03 0.04 -0.04 6.97 6.94 3lqiA1 GLN 1744 HE22 0.01 0.11 0.04 -0.04 7.69 7.81 3lqiA1 PRO 1745 HA 0.01 0.06 0.47 -0.51 4.44 4.46 3lqiA1 PRO 1745 HB2 0.00 0.02 0.01 -0.04 2.28 2.27 3lqiA1 PRO 1745 HB3 0.00 0.09 0.12 -0.04 2.02 2.20 3lqiA1 PRO 1745 HG2 0.00 -0.08 0.14 -0.04 2.03 2.06 3lqiA1 PRO 1745 HG3 0.00 0.08 0.12 -0.04 2.03 2.19 3lqiA1 PRO 1745 HD2 0.01 0.07 0.33 -0.04 3.68 4.04 3lqiA1 PRO 1745 HD3 0.01 0.36 0.32 -0.04 3.65 4.30 3lqiA1 GLU 1746 H 0.00 0.19 -0.06 -0.55 8.60 8.18 3lqiA1 GLU 1746 HA -0.00 0.10 0.52 -0.75 4.29 4.16 3lqiA1 GLU 1746 HB2 0.00 0.02 0.10 -0.04 2.09 2.17 3lqiA1 GLU 1746 HB3 0.00 0.02 0.05 -0.04 1.99 2.03 3lqiA1 GLU 1746 HG2 -0.00 0.03 0.00 -0.04 2.34 2.33 3lqiA1 GLU 1746 HG3 -0.00 0.02 -0.13 -0.04 2.34 2.19 3lqiA1 ILE 1747 H 0.01 0.14 -0.32 -0.55 8.25 7.53 3lqiA1 ILE 1747 HA 0.01 0.08 0.46 -0.75 4.18 3.98 3lqiA1 ILE 1747 HB 0.01 0.22 0.19 -0.04 1.89 2.27 3lqiA1 ILE 1747 HG12 0.01 -0.16 0.04 -0.04 1.49 1.34 3lqiA1 ILE 1747 HG13 0.02 0.15 0.10 -0.04 1.21 1.44 3lqiA1 ILE 1747 HG23 0.02 0.02 -0.02 -0.04 0.93 0.90 3lqiA1 ILE 1747 HD13 0.02 0.00 -0.01 -0.04 0.88 0.85 3lqiA1 LYS 1748 H 0.01 0.42 -0.07 -0.55 8.42 8.23 3lqiA1 LYS 1748 HA 0.02 0.05 0.38 -0.75 4.32 4.02 3lqiA1 LYS 1748 HB2 0.01 0.07 0.14 -0.04 1.87 2.04 3lqiA1 LYS 1748 HB3 0.01 -0.01 -0.06 -0.04 1.79 1.69 3lqiA1 LYS 1748 HG2 0.02 0.01 0.00 -0.04 1.46 1.45 3lqiA1 LYS 1748 HG3 0.01 0.03 -0.05 -0.04 1.46 1.42 3lqiA1 LYS 1748 HD2 0.01 0.02 -0.27 -0.04 1.69 1.41 3lqiA1 LYS 1748 HD3 0.01 -0.00 -0.06 -0.04 1.68 1.59 3lqiA1 LYS 1748 HE2 0.01 0.03 -0.04 -0.04 2.99 2.95 3lqiA1 LYS 1748 HE3 0.01 -0.13 -0.10 -0.04 2.99 2.73 3lqiA1 LYS 1749 H 0.01 0.52 -0.13 -0.55 8.42 8.27 3lqiA1 LYS 1749 HA 0.00 0.02 0.37 -0.75 4.32 3.95 3lqiA1 LYS 1749 HB2 -0.00 0.06 0.14 -0.04 1.87 2.03 3lqiA1 LYS 1749 HB3 -0.00 0.08 0.10 -0.04 1.79 1.93 3lqiA1 LYS 1749 HG2 -0.00 -0.03 -0.07 -0.04 1.46 1.31 3lqiA1 LYS 1749 HG3 -0.00 -0.01 0.03 -0.04 1.46 1.44 3lqiA1 LYS 1749 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.62 3lqiA1 LYS 1749 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 3lqiA1 LYS 1749 HE2 -0.00 -0.00 0.00 -0.04 2.99 2.94 3lqiA1 LYS 1749 HE3 -0.00 0.02 0.01 -0.04 2.99 2.98 3lqiA1 ALA 1750 H 0.00 0.40 -0.39 -0.55 8.40 7.87 3lqiA1 ALA 1750 HA -0.01 -0.03 0.42 -0.75 4.34 3.97 3lqiA1 ALA 1750 HB3 -0.00 0.05 0.15 -0.04 1.41 1.56 3lqiA1 ASN 1751 H 0.02 0.80 0.06 -0.55 8.53 8.87 3lqiA1 ASN 1751 HA 0.05 -0.02 0.40 -0.75 4.76 4.44 3lqiA1 ASN 1751 HB2 0.04 0.05 0.10 -0.04 2.88 3.03 3lqiA1 ASN 1751 HB3 0.06 -0.03 -0.01 -0.04 2.79 2.77 3lqiA1 ASN 1751 HD21 0.03 0.05 -0.17 -0.04 7.03 6.90 3lqiA1 ASN 1751 HD22 0.03 -0.06 -0.16 -0.04 7.74 7.50 3lqiA1 SER 1752 H 0.02 0.74 -0.18 -0.55 8.46 8.50 3lqiA1 SER 1752 HA 0.02 0.01 0.43 -0.75 4.49 4.21 3lqiA1 SER 1752 HB2 -0.00 -0.07 0.05 -0.04 3.95 3.89 3lqiA1 SER 1752 HB3 0.01 0.01 0.08 -0.04 3.93 3.98 3lqiA1 MET 1753 H 0.03 0.48 -0.28 -0.55 8.47 8.15 3lqiA1 MET 1753 HA 0.04 0.02 0.53 -0.75 4.52 4.36 3lqiA1 MET 1753 HB2 0.01 0.18 0.23 -0.04 2.15 2.53 3lqiA1 MET 1753 HB3 0.00 -0.10 0.03 -0.04 2.03 1.93 3lqiA1 MET 1753 HG2 0.00 0.44 0.13 -0.04 2.63 3.16 3lqiA1 MET 1753 HG3 -0.01 -0.08 0.01 -0.04 2.56 2.45 3lqiA1 MET 1753 HE3 0.00 -0.02 -0.07 -0.04 2.10 1.97 3lqiA1 VAL 1754 H 0.06 0.57 0.01 -0.55 8.24 8.33 3lqiA1 VAL 1754 HA 0.18 -0.01 0.43 -0.75 4.13 3.97 3lqiA1 VAL 1754 HB 0.12 -0.08 0.09 -0.04 2.12 2.20 3lqiA1 VAL 1754 HG13 0.03 0.07 0.01 -0.04 0.97 1.05 3lqiA1 VAL 1754 HG23 0.10 0.05 -0.14 -0.04 0.95 0.92 3lqiA1 LYS 1755 H 0.12 0.41 -0.46 -0.55 8.42 7.93 3lqiA1 LYS 1755 HA 0.31 0.02 0.45 -0.75 4.32 4.35 3lqiA1 LYS 1755 HB2 0.15 0.06 0.08 -0.04 1.87 2.12 3lqiA1 LYS 1755 HB3 0.04 0.17 0.17 -0.04 1.79 2.12 3lqiA1 LYS 1755 HG2 -0.15 -0.02 -0.27 -0.04 1.46 0.97 3lqiA1 LYS 1755 HG3 -0.06 -0.06 0.00 -0.04 1.46 1.30 3lqiA1 LYS 1755 HD2 -0.09 0.00 -0.03 -0.04 1.69 1.53 3lqiA1 LYS 1755 HD3 -0.17 0.02 -0.01 -0.04 1.68 1.47 3lqiA1 LYS 1755 HE2 -0.70 -0.03 -0.05 -0.04 2.99 2.18 3lqiA1 LYS 1755 HE3 -2.15 -0.02 -0.03 -0.04 2.99 0.74 3lqiA1 SER 1756 H 0.09 0.49 -0.08 -0.55 8.46 8.41 3lqiA1 SER 1756 HA 0.02 0.02 0.46 -0.75 4.49 4.24 3lqiA1 SER 1756 HB2 0.07 0.11 0.19 -0.04 3.95 4.27 3lqiA1 SER 1756 HB3 0.04 -0.05 0.02 -0.04 3.93 3.90 3lqiA1 PHE 1757 H 0.26 0.54 -0.18 -0.55 8.34 8.42 3lqiA1 PHE 1757 HA 0.04 0.02 0.42 -0.75 4.62 4.34 3lqiA1 PHE 1757 HB2 0.04 0.04 0.10 -0.04 3.15 3.29 3lqiA1 PHE 1757 HB3 0.09 0.07 0.16 -0.04 3.06 3.33 3lqiA1 PHE 1757 HD2 0.06 0.01 -0.02 -0.04 7.28 7.29 3lqiA1 PHE 1757 HE2 0.05 0.03 -0.10 -0.04 7.38 7.32 3lqiA1 PHE 1757 HZ 0.04 0.05 -0.04 -0.04 7.32 7.33 3lqiA1 PHE 1758 H 0.34 0.58 -0.20 -0.55 8.34 8.51 3lqiA1 PHE 1758 HA -0.14 0.01 0.42 -0.75 4.62 4.17 3lqiA1 PHE 1758 HB2 0.12 0.04 0.12 -0.04 3.15 3.38 3lqiA1 PHE 1758 HB3 0.17 0.15 0.18 -0.04 3.06 3.51 3lqiA1 PHE 1758 HD2 0.18 0.04 -0.04 -0.04 7.28 7.42 3lqiA1 PHE 1758 HE2 0.01 0.00 -0.06 -0.04 7.38 7.29 3lqiA1 PHE 1758 HZ -0.10 -0.06 0.02 -0.04 7.32 7.14 3lqiA1 ILE 1759 H 0.11 0.59 -0.13 -0.55 8.25 8.27 3lqiA1 ILE 1759 HA -0.25 -0.04 0.38 -0.75 4.18 3.52 3lqiA1 ILE 1759 HB -0.03 0.13 0.13 -0.04 1.89 2.08 3lqiA1 ILE 1759 HG12 0.14 -0.11 -0.03 -0.04 1.49 1.45 3lqiA1 ILE 1759 HG13 0.20 0.22 0.09 -0.04 1.21 1.68 3lqiA1 ILE 1759 HG23 -0.07 -0.03 -0.10 -0.04 0.93 0.70 3lqiA1 ILE 1759 HD13 -0.26 -0.02 -0.06 -0.04 0.88 0.51 3lqiA1 ARG 1760 H -0.10 0.46 -0.36 -0.55 8.46 7.91 3lqiA1 ARG 1760 HA -0.09 0.04 0.54 -0.75 4.34 4.07 3lqiA1 ARG 1760 HB2 -0.04 0.02 0.09 -0.04 1.90 1.93 3lqiA1 ARG 1760 HB3 -0.10 0.11 0.16 -0.04 1.80 1.93 3lqiA1 ARG 1760 HG2 -0.01 -0.02 -0.02 -0.04 1.67 1.58 3lqiA1 ARG 1760 HG3 -0.08 0.00 -0.20 -0.04 1.67 1.35 3lqiA1 ARG 1760 HD2 -0.04 -0.00 -0.01 -0.04 3.22 3.13 3lqiA1 ARG 1760 HD3 -0.07 -0.05 0.13 -0.04 3.22 3.19 3lqiA1 GLN 1761 H -0.32 0.56 -0.05 -0.55 8.47 8.12 3lqiA1 GLN 1761 HA -0.21 0.03 0.44 -0.75 4.36 3.86 3lqiA1 GLN 1761 HB2 -0.31 0.12 0.22 -0.04 2.15 2.14 3lqiA1 GLN 1761 HB3 -0.19 -0.06 0.02 -0.04 2.02 1.75 3lqiA1 GLN 1761 HG2 -1.10 0.21 0.07 -0.04 2.40 1.54 3lqiA1 GLN 1761 HG3 -0.62 -0.04 -0.01 -0.04 2.39 1.68 3lqiA1 GLN 1761 HE21 -0.04 -0.01 -0.01 -0.04 6.97 6.87 3lqiA1 GLN 1761 HE22 -0.08 -0.00 0.01 -0.04 7.69 7.57 3lqiA1 MET 1762 H -0.33 0.56 -0.17 -0.55 8.47 7.99 3lqiA1 MET 1762 HA -0.05 0.01 0.44 -0.75 4.52 4.17 3lqiA1 MET 1762 HB2 -0.33 0.09 0.12 -0.04 2.15 1.99 3lqiA1 MET 1762 HB3 -0.06 -0.05 -0.04 -0.04 2.03 1.84 3lqiA1 MET 1762 HG2 -0.83 0.11 0.02 -0.04 2.63 1.89 3lqiA1 MET 1762 HG3 -0.88 -0.06 -0.04 -0.04 2.56 1.54 3lqiA1 MET 1762 HE3 -0.06 -0.01 -0.04 -0.04 2.10 1.94 3lqiA1 GLU 1763 H -0.13 0.47 -0.17 -0.55 8.60 8.22 3lqiA1 GLU 1763 HA -0.07 0.13 0.30 -0.75 4.29 3.90 3lqiA1 GLU 1763 HB2 -0.08 0.05 0.14 -0.04 2.09 2.16 3lqiA1 GLU 1763 HB3 -0.06 -0.03 0.04 -0.04 1.99 1.89 3lqiA1 GLU 1763 HG2 -0.06 -0.04 0.08 -0.04 2.34 2.28 3lqiA1 GLU 1763 HG3 -0.08 0.39 0.20 -0.04 2.34 2.80 3lqiA1 ARG 1764 H -0.12 0.40 -0.35 -0.55 8.46 7.84 3lqiA1 ARG 1764 HA -0.07 0.05 0.49 -0.75 4.34 4.06 3lqiA1 ARG 1764 HB2 -0.08 -0.01 0.09 -0.04 1.90 1.86 3lqiA1 ARG 1764 HB3 -0.11 0.07 0.13 -0.04 1.80 1.85 3lqiA1 ARG 1764 HG2 -0.08 -0.03 -0.07 -0.04 1.67 1.45 3lqiA1 ARG 1764 HG3 -0.07 0.02 -0.09 -0.04 1.67 1.49 3lqiA1 ARG 1764 HD2 -0.04 -0.00 0.02 -0.04 3.22 3.16 3lqiA1 ARG 1764 HD3 -0.04 -0.03 -0.00 -0.04 3.22 3.11 3lqiA1 VAL 1765 H -0.20 0.42 -0.09 -0.55 8.24 7.81 3lqiA1 VAL 1765 HA -0.28 0.07 0.57 -0.75 4.13 3.74 3lqiA1 VAL 1765 HB -0.53 0.02 0.14 -0.04 2.12 1.70 3lqiA1 VAL 1765 HG13 -1.17 0.01 -0.04 -0.04 0.97 -0.26 3lqiA1 VAL 1765 HG23 -0.22 0.00 0.05 -0.04 0.95 0.74 3lqiA1 PHE 1766 H -0.18 0.67 -0.19 -0.55 8.34 8.09 3lqiA1 PHE 1766 HA -0.25 0.16 0.86 -0.75 4.62 4.63 3lqiA1 PHE 1766 HB2 -0.40 0.09 0.17 -0.04 3.15 2.97 3lqiA1 PHE 1766 HB3 -1.17 -0.19 0.09 -0.04 3.06 1.75 3lqiA1 PHE 1766 HD2 0.03 0.02 -0.01 -0.04 7.28 7.28 3lqiA1 PHE 1766 HE2 0.01 0.00 -0.07 -0.04 7.38 7.28 3lqiA1 PHE 1766 HZ -0.13 -0.02 -0.23 -0.04 7.32 6.90 3lqiA1 PRO 1767 HA -0.04 0.15 0.49 -0.51 4.44 4.53 3lqiA1 PRO 1767 HB2 0.14 -0.07 0.01 -0.04 2.28 2.32 3lqiA1 PRO 1767 HB3 0.04 -0.01 0.09 -0.04 2.02 2.10 3lqiA1 PRO 1767 HG2 0.06 -0.01 0.04 -0.04 2.03 2.08 3lqiA1 PRO 1767 HG3 -0.01 0.24 0.09 -0.04 2.03 2.31 3lqiA1 PRO 1767 HD2 0.18 0.01 0.04 -0.04 3.68 3.86 3lqiA1 PRO 1767 HD3 -0.04 0.24 -0.68 -0.04 3.65 3.13 3lqiA1 TRP 1768 H -0.11 0.11 -0.26 -0.55 7.97 7.16 3lqiA1 TRP 1768 HA 0.08 0.12 0.47 -0.75 4.62 4.52 3lqiA1 TRP 1768 HB2 0.11 -0.06 0.05 -0.04 3.23 3.29 3lqiA1 TRP 1768 HB3 0.08 0.05 0.04 -0.04 3.23 3.36 3lqiA1 TRP 1768 HD1 0.11 0.09 -0.03 -0.04 7.22 7.34 3lqiA1 TRP 1768 HE1 0.26 0.13 -0.03 -0.04 10.20 10.52 3lqiA1 TRP 1768 HE3 0.18 0.01 -0.33 -0.04 7.59 7.41 3lqiA1 TRP 1768 HZ2 0.04 0.05 -0.02 -0.04 7.44 7.48 3lqiA1 TRP 1768 HZ3 0.21 -0.11 -0.07 -0.04 7.13 7.12 3lqiA1 TRP 1768 HH2 -0.19 -0.16 0.01 -0.04 7.19 6.81 3lqiA1 PHE 1769 H -0.52 0.51 -0.43 -0.55 8.34 7.35 3lqiA1 PHE 1769 HA -0.14 0.07 0.79 -0.75 4.62 4.59 3lqiA1 PHE 1769 HB2 -1.72 -0.08 -0.05 -0.04 3.15 1.26 3lqiA1 PHE 1769 HB3 -0.63 0.22 0.05 -0.04 3.06 2.67 3lqiA1 PHE 1769 HD2 -0.12 0.02 -0.17 -0.04 7.28 6.97 3lqiA1 PHE 1769 HE2 0.01 -0.03 -0.12 -0.04 7.38 7.19 3lqiA1 PHE 1769 HZ 0.01 -0.01 -0.09 -0.04 7.32 7.19 3lqiA1 SER 1770 H -0.75 0.13 0.07 -0.55 8.46 7.35 3lqiA1 SER 1770 HA -0.22 0.21 0.69 -0.75 4.49 4.42 3lqiA1 SER 1770 HB2 -0.31 -0.02 0.20 -0.04 3.95 3.77 3lqiA1 SER 1770 HB3 -0.15 -0.02 0.06 -0.04 3.93 3.78 3lqiA1 VAL 1771 H -0.10 0.43 0.05 -0.55 8.24 8.07 3lqiA1 VAL 1771 HA 0.13 0.04 0.32 -0.75 4.13 3.86 3lqiA1 VAL 1771 HB 0.18 0.04 -0.12 -0.04 2.12 2.18 3lqiA1 VAL 1771 HG13 0.13 0.00 -0.02 -0.04 0.97 1.04 3lqiA1 VAL 1771 HG23 -0.00 0.04 0.06 -0.04 0.95 1.01 3lqiA1 LYS 1772 H 0.01 0.11 -0.16 -0.55 8.42 7.83 3lqiA1 LYS 1772 HA 0.14 0.12 0.42 -0.75 4.32 4.24 3lqiA1 LYS 1772 HB2 -0.04 -0.01 -0.01 -0.04 1.87 1.78 3lqiA1 LYS 1772 HB3 -0.08 0.05 0.05 -0.04 1.79 1.77 3lqiA1 LYS 1772 HG2 -0.14 0.04 0.01 -0.04 1.46 1.33 3lqiA1 LYS 1772 HG3 -0.03 -0.09 0.03 -0.04 1.46 1.33 3lqiA1 LYS 1772 HD2 -0.07 0.03 -0.00 -0.04 1.69 1.61 3lqiA1 LYS 1772 HD3 -0.06 -0.00 0.01 -0.04 1.68 1.59 3lqiA1 LYS 1772 HE2 -0.07 0.00 -0.02 -0.04 2.99 2.86 3lqiA1 LYS 1772 HE3 -0.11 0.01 -0.01 -0.04 2.99 2.84 3lqiA1 LYS 1773 H -0.00 0.22 -0.59 -0.55 8.42 7.50 3lqiA1 LYS 1773 HA 0.07 0.18 0.54 -0.75 4.32 4.35 3lqiA1 LYS 1773 HB2 -0.10 0.11 0.04 -0.04 1.87 1.88 3lqiA1 LYS 1773 HB3 -0.03 -0.03 0.09 -0.04 1.79 1.79 3lqiA1 LYS 1773 HG2 -0.06 -0.11 -0.08 -0.04 1.46 1.17 3lqiA1 LYS 1773 HG3 -0.06 -0.02 0.00 -0.04 1.46 1.34 3lqiA1 LYS 1773 HD2 -0.00 0.08 -0.14 -0.04 1.69 1.59 3lqiA1 LYS 1773 HD3 -0.02 -0.01 -0.07 -0.04 1.68 1.54 3lqiA1 LYS 1773 HE2 -0.02 -0.03 -0.00 -0.04 2.99 2.89 3lqiA1 LYS 1773 HE3 -0.01 0.03 0.03 -0.04 2.99 3.00 3lqiA1 SER 1774 H 0.25 0.36 -0.40 -0.55 8.46 8.11 3lqiA1 SER 1774 HA -0.00 -0.07 0.34 -0.75 4.49 4.01 3lqiA1 SER 1774 HB2 0.04 0.05 0.09 -0.04 3.95 4.10 3lqiA1 SER 1774 HB3 -0.40 0.08 0.06 -0.04 3.93 3.63 3lqiA1 ARG 1775 H -0.18 0.06 0.20 -0.55 8.46 7.99 3lqiA1 ARG 1775 HA -0.16 0.14 0.40 -0.75 4.34 3.97 3lqiA1 ARG 1775 HB2 -0.29 -0.03 0.16 -0.04 1.90 1.71 3lqiA1 ARG 1775 HB3 -0.95 -0.04 0.06 -0.04 1.80 0.83 3lqiA1 ARG 1775 HG2 -0.39 -0.03 -0.00 -0.04 1.67 1.21 3lqiA1 ARG 1775 HG3 -0.42 0.05 -0.01 -0.04 1.67 1.25 3lqiA1 ARG 1775 HD2 -0.14 -0.03 0.06 -0.04 3.22 3.07 3lqiA1 ARG 1775 HD3 -0.13 -0.02 0.03 -0.04 3.22 3.06 3lqiA1 PHE 1776 H -0.31 -0.07 -0.42 -0.55 8.34 6.99 3lqiA1 PHE 1776 HA -0.07 0.21 0.56 -0.75 4.62 4.57 3lqiA1 PHE 1776 HB2 -0.34 -0.06 -0.08 -0.04 3.15 2.62 3lqiA1 PHE 1776 HB3 -0.21 0.04 -0.04 -0.04 3.06 2.81 3lqiA1 PHE 1776 HD2 -0.10 0.00 -0.02 -0.04 7.28 7.13 3lqiA1 PHE 1776 HE2 -0.03 -0.02 -0.05 -0.04 7.38 7.24 3lqiA1 PHE 1776 HZ -0.02 -0.01 -0.05 -0.04 7.32 7.20 3lqiA1 TRP 1777 H 0.04 0.40 -0.33 -0.55 7.97 7.53 3lqiA1 TRP 1777 HA 0.07 0.00 0.51 -0.75 4.62 4.44 3lqiA1 TRP 1777 HB2 0.02 0.15 0.03 -0.04 3.23 3.38 3lqiA1 TRP 1777 HB3 0.03 0.01 -0.03 -0.04 3.23 3.20 3lqiA1 TRP 1777 HD1 0.02 0.17 -0.09 -0.04 7.22 7.28 3lqiA1 TRP 1777 HE1 0.09 0.22 0.01 -0.04 10.20 10.48 3lqiA1 TRP 1777 HE3 0.06 0.02 0.04 -0.04 7.59 7.67 3lqiA1 TRP 1777 HZ2 0.29 -0.04 -0.06 -0.04 7.44 7.59 3lqiA1 TRP 1777 HZ3 0.05 -0.02 -0.05 -0.04 7.13 7.07 3lqiA1 TRP 1777 HH2 0.15 -0.02 -0.01 -0.04 7.19 7.28 3lqiA1 GLU 1778 H 0.33 0.11 0.05 -0.55 8.60 8.54 3lqiA1 GLU 1778 HA 0.12 0.30 0.72 -0.75 4.29 4.68 3lqiA1 GLU 1778 HB2 0.13 -0.01 0.04 -0.04 2.09 2.20 3lqiA1 GLU 1778 HB3 0.08 -0.02 0.04 -0.04 1.99 2.05 3lqiA1 GLU 1778 HG2 0.09 0.06 -0.15 -0.04 2.34 2.30 3lqiA1 GLU 1778 HG3 0.13 0.12 -0.42 -0.04 2.34 2.13