============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 1 0.900 161.026 1.828 0.138 -99.200 -91.000 TRP 5 1.040 173.392 8.561 -6.876 -99.200 -91.000 TRP6 5 1.020 175.190 7.408 -5.872 -99.200 -91.000 PHE 52 1.000 187.829 0.784 -3.256 -99.200 -91.000 HIS 67 0.900 170.202 1.454 -10.194 -99.200 -91.000 TRP 77 1.040 178.660 -2.550 6.188 -99.200 -91.000 TRP6 77 1.020 178.852 -3.317 3.967 -99.200 -91.000 TYR 91 0.840 187.706 -9.105 6.795 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zubA9 HIS 597 H 0.05 0.02 0.06 -0.55 8.41 8.00 1zubA9 HIS 597 HA -0.04 -0.09 0.22 -0.75 4.63 3.97 1zubA9 HIS 597 HB2 -0.03 -0.05 0.08 -0.04 3.26 3.22 1zubA9 HIS 597 HB3 -0.03 0.01 -0.01 -0.04 3.20 3.12 1zubA9 HIS 597 HD2 -0.03 0.01 0.05 -0.04 6.97 6.95 1zubA9 HIS 597 HE1 -0.01 -0.02 0.00 -0.04 7.75 7.67 1zubA9 PRO 598 HA -0.05 0.14 0.60 -0.51 4.44 4.63 1zubA9 PRO 598 HB2 -0.03 0.10 0.06 -0.04 2.28 2.38 1zubA9 PRO 598 HB3 -0.02 -0.02 0.11 -0.04 2.02 2.06 1zubA9 PRO 598 HG2 -0.02 0.02 -0.02 -0.04 2.03 1.97 1zubA9 PRO 598 HG3 0.01 -0.01 0.06 -0.04 2.03 2.04 1zubA9 PRO 598 HD2 0.03 0.13 0.17 -0.04 3.68 3.97 1zubA9 PRO 598 HD3 0.10 0.03 0.16 -0.04 3.65 3.90 1zubA9 VAL 599 H -0.06 0.11 0.21 -0.55 8.24 7.96 1zubA9 VAL 599 HA -0.20 0.24 0.93 -0.75 4.13 4.34 1zubA9 VAL 599 HB -0.02 0.01 0.13 -0.04 2.12 2.20 1zubA9 VAL 599 HG13 -0.52 -0.06 -0.15 -0.04 0.97 0.21 1zubA9 VAL 599 HG23 -0.12 0.17 0.12 -0.04 0.95 1.08 1zubA9 THR 600 H -0.45 0.16 0.29 -0.55 8.28 7.74 1zubA9 THR 600 HA -0.13 0.19 0.92 -0.75 4.39 4.62 1zubA9 THR 600 HB -0.10 0.01 -0.03 -0.04 4.32 4.16 1zubA9 THR 600 HG23 -0.05 0.02 -0.13 -0.04 1.22 1.01 1zubA9 TRP 601 H 0.11 0.23 0.17 -0.55 7.97 7.93 1zubA9 TRP 601 HA -0.00 0.41 0.93 -0.75 4.62 5.21 1zubA9 TRP 601 HB2 0.00 -0.01 0.01 -0.04 3.23 3.19 1zubA9 TRP 601 HB3 0.00 -0.06 -0.12 -0.04 3.23 3.01 1zubA9 TRP 601 HD1 -0.00 0.02 -0.15 -0.04 7.22 7.04 1zubA9 TRP 601 HE1 0.02 0.09 -0.14 -0.04 10.20 10.13 1zubA9 TRP 601 HE3 0.00 -0.03 -0.68 -0.04 7.59 6.84 1zubA9 TRP 601 HZ2 0.04 0.20 -0.06 -0.04 7.44 7.58 1zubA9 TRP 601 HZ3 0.00 -0.07 -0.07 -0.04 7.13 6.95 1zubA9 TRP 601 HH2 0.01 -0.07 -0.09 -0.04 7.19 7.00 1zubA9 GLN 602 H 0.18 0.45 0.28 -0.55 8.47 8.84 1zubA9 GLN 602 HA 0.09 0.22 0.93 -0.75 4.36 4.86 1zubA9 GLN 602 HB2 0.04 0.07 0.06 -0.04 2.15 2.28 1zubA9 GLN 602 HB3 0.04 -0.00 -0.11 -0.04 2.02 1.91 1zubA9 GLN 602 HG2 0.06 -0.07 0.12 -0.04 2.40 2.47 1zubA9 GLN 602 HG3 0.03 0.03 -0.14 -0.04 2.39 2.27 1zubA9 GLN 602 HE21 -0.01 -0.07 -0.17 -0.04 6.97 6.68 1zubA9 GLN 602 HE22 -0.06 -0.02 -0.11 -0.04 7.69 7.46 1zubA9 PRO 603 HA 0.05 0.03 0.43 -0.51 4.44 4.43 1zubA9 PRO 603 HB2 0.03 0.08 -0.00 -0.04 2.28 2.35 1zubA9 PRO 603 HB3 0.03 0.02 0.07 -0.04 2.02 2.10 1zubA9 PRO 603 HG2 0.03 0.02 0.14 -0.04 2.03 2.18 1zubA9 PRO 603 HG3 0.03 0.05 0.09 -0.04 2.03 2.16 1zubA9 PRO 603 HD2 0.04 0.09 0.24 -0.04 3.68 4.01 1zubA9 PRO 603 HD3 0.05 0.16 0.18 -0.04 3.65 4.00 1zubA9 SER 604 H 0.05 0.66 0.43 -0.55 8.46 9.05 1zubA9 SER 604 HA 0.03 0.14 0.61 -0.75 4.49 4.53 1zubA9 SER 604 HB2 0.06 0.13 0.14 -0.04 3.95 4.23 1zubA9 SER 604 HB3 0.04 -0.26 0.19 -0.04 3.93 3.85 1zubA9 LYS 605 H 0.02 0.18 0.18 -0.55 8.42 8.25 1zubA9 LYS 605 HA 0.02 0.21 0.55 -0.75 4.32 4.34 1zubA9 LYS 605 HB2 0.02 -0.03 0.12 -0.04 1.87 1.94 1zubA9 LYS 605 HB3 0.01 0.04 0.07 -0.04 1.79 1.88 1zubA9 LYS 605 HG2 0.01 0.04 -0.02 -0.04 1.46 1.45 1zubA9 LYS 605 HG3 0.01 0.01 0.03 -0.04 1.46 1.48 1zubA9 LYS 605 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 1zubA9 LYS 605 HD3 0.01 -0.00 0.04 -0.04 1.68 1.69 1zubA9 LYS 605 HE2 0.01 0.00 0.02 -0.04 2.99 2.98 1zubA9 LYS 605 HE3 0.01 -0.01 0.09 -0.04 2.99 3.04 1zubA9 GLU 606 H 0.02 -0.00 -0.24 -0.55 8.60 7.83 1zubA9 GLU 606 HA 0.02 0.14 0.38 -0.75 4.29 4.07 1zubA9 GLU 606 HB2 0.02 -0.15 0.02 -0.04 2.09 1.95 1zubA9 GLU 606 HB3 0.02 0.08 0.09 -0.04 1.99 2.14 1zubA9 GLU 606 HG2 0.02 0.08 0.03 -0.04 2.34 2.43 1zubA9 GLU 606 HG3 0.02 -0.11 0.07 -0.04 2.34 2.28 1zubA9 GLY 607 H 0.02 0.14 -0.67 -0.55 8.43 7.37 1zubA9 GLY 607 HA2 0.01 0.08 0.26 -0.51 4.01 3.85 1zubA9 GLY 607 HA3 0.01 0.23 0.84 -0.51 4.01 4.58 1zubA9 ASP 608 H 0.02 -0.08 -0.14 -0.55 8.40 7.65 1zubA9 ASP 608 HA 0.01 0.12 0.33 -0.75 4.63 4.33 1zubA9 ASP 608 HB2 0.01 0.11 -0.46 -0.04 2.71 2.33 1zubA9 ASP 608 HB3 0.00 -0.02 0.02 -0.04 2.70 2.67 1zubA9 ARG 609 H 0.03 -0.06 0.11 -0.55 8.46 7.98 1zubA9 ARG 609 HA 0.02 0.28 0.83 -0.75 4.34 4.72 1zubA9 ARG 609 HB2 0.03 -0.08 0.05 -0.04 1.90 1.86 1zubA9 ARG 609 HB3 0.05 -0.04 -0.01 -0.04 1.80 1.76 1zubA9 ARG 609 HG2 0.04 -0.02 -0.08 -0.04 1.67 1.57 1zubA9 ARG 609 HG3 0.04 -0.10 -0.03 -0.04 1.67 1.54 1zubA9 ARG 609 HD2 0.02 0.28 -0.07 -0.04 3.22 3.41 1zubA9 ARG 609 HD3 0.03 -0.10 -0.10 -0.04 3.22 3.01 1zubA9 LEU 610 H 0.04 0.07 0.18 -0.55 8.37 8.11 1zubA9 LEU 610 HA 0.13 0.39 1.00 -0.75 4.35 5.12 1zubA9 LEU 610 HB2 -0.04 -0.06 0.12 -0.04 1.64 1.62 1zubA9 LEU 610 HB3 0.13 0.03 -0.05 -0.04 1.64 1.71 1zubA9 LEU 610 HG -0.01 0.03 -0.13 -0.04 1.64 1.49 1zubA9 LEU 610 HD13 0.19 0.04 -0.42 -0.04 0.93 0.70 1zubA9 LEU 610 HD23 0.03 -0.04 -0.42 -0.04 0.89 0.43 1zubA9 ILE 611 H 0.18 0.46 0.29 -0.55 8.25 8.63 1zubA9 ILE 611 HA 0.27 0.20 0.99 -0.75 4.18 4.88 1zubA9 ILE 611 HB 0.05 0.00 0.09 -0.04 1.89 1.99 1zubA9 ILE 611 HG12 0.08 0.03 0.02 -0.04 1.49 1.58 1zubA9 ILE 611 HG13 0.05 0.00 0.01 -0.04 1.21 1.23 1zubA9 ILE 611 HG23 0.03 0.06 0.10 -0.04 0.93 1.09 1zubA9 ILE 611 HD13 0.09 -0.02 -0.21 -0.04 0.88 0.70 1zubA9 GLY 612 H -0.00 0.25 0.33 -0.55 8.43 8.46 1zubA9 GLY 612 HA2 -0.51 0.33 1.06 -0.51 4.01 4.38 1zubA9 GLY 612 HA3 -1.72 0.06 0.35 -0.51 4.01 2.20 1zubA9 ARG 613 H -0.46 0.26 0.27 -0.55 8.46 7.97 1zubA9 ARG 613 HA -0.20 0.12 0.99 -0.75 4.34 4.50 1zubA9 ARG 613 HB2 -0.14 0.02 -0.05 -0.04 1.90 1.69 1zubA9 ARG 613 HB3 -0.14 -0.01 -0.02 -0.04 1.80 1.58 1zubA9 ARG 613 HG2 -0.19 -0.02 0.12 -0.04 1.67 1.54 1zubA9 ARG 613 HG3 -0.21 0.03 0.26 -0.04 1.67 1.72 1zubA9 ARG 613 HD2 -0.10 -0.02 -0.03 -0.04 3.22 3.03 1zubA9 ARG 613 HD3 -0.10 0.00 0.01 -0.04 3.22 3.09 1zubA9 VAL 614 H -0.17 0.62 0.29 -0.55 8.24 8.43 1zubA9 VAL 614 HA -0.15 0.27 1.01 -0.75 4.13 4.51 1zubA9 VAL 614 HB -0.12 0.02 0.14 -0.04 2.12 2.11 1zubA9 VAL 614 HG13 -0.07 -0.01 -0.17 -0.04 0.97 0.68 1zubA9 VAL 614 HG23 -0.11 0.00 -0.23 -0.04 0.95 0.57 1zubA9 ILE 615 H -0.09 0.37 0.09 -0.55 8.25 8.07 1zubA9 ILE 615 HA -0.12 0.23 1.17 -0.75 4.18 4.71 1zubA9 ILE 615 HB -0.03 0.04 0.09 -0.04 1.89 1.95 1zubA9 ILE 615 HG12 -0.08 0.10 -0.11 -0.04 1.49 1.36 1zubA9 ILE 615 HG13 -0.05 -0.00 -0.07 -0.04 1.21 1.05 1zubA9 ILE 615 HG23 -0.05 0.01 -0.08 -0.04 0.93 0.77 1zubA9 ILE 615 HD13 -0.09 -0.00 -0.27 -0.04 0.88 0.48 1zubA9 LEU 616 H -0.14 0.67 0.31 -0.55 8.37 8.67 1zubA9 LEU 616 HA -0.06 0.20 0.91 -0.75 4.35 4.64 1zubA9 LEU 616 HB2 -0.18 -0.01 -0.06 -0.04 1.64 1.34 1zubA9 LEU 616 HB3 -0.09 -0.01 -0.15 -0.04 1.64 1.34 1zubA9 LEU 616 HG -0.08 0.12 -0.37 -0.04 1.64 1.27 1zubA9 LEU 616 HD13 -0.09 -0.04 -0.19 -0.04 0.93 0.56 1zubA9 LEU 616 HD23 -0.03 -0.01 -0.34 -0.04 0.89 0.46 1zubA9 ASN 617 H -0.03 0.16 0.15 -0.55 8.53 8.25 1zubA9 ASN 617 HA -0.02 0.24 1.04 -0.75 4.76 5.26 1zubA9 ASN 617 HB2 -0.01 0.02 0.03 -0.04 2.88 2.88 1zubA9 ASN 617 HB3 -0.00 -0.06 0.21 -0.04 2.79 2.90 1zubA9 ASN 617 HD21 0.00 -0.07 0.04 -0.04 7.03 6.96 1zubA9 ASN 617 HD22 0.00 -0.09 0.06 -0.04 7.74 7.67 1zubA9 LYS 618 H -0.01 0.29 -0.07 -0.55 8.42 8.08 1zubA9 LYS 618 HA 0.01 0.23 0.93 -0.75 4.32 4.73 1zubA9 LYS 618 HB2 0.03 0.07 0.24 -0.04 1.87 2.16 1zubA9 LYS 618 HB3 0.02 -0.22 -0.19 -0.04 1.79 1.37 1zubA9 LYS 618 HG2 0.02 -0.16 -0.11 -0.04 1.46 1.16 1zubA9 LYS 618 HG3 0.02 0.09 -0.03 -0.04 1.46 1.50 1zubA9 LYS 618 HD2 0.05 0.38 0.07 -0.04 1.69 2.15 1zubA9 LYS 618 HD3 0.04 -0.01 0.10 -0.04 1.68 1.76 1zubA9 LYS 618 HE2 0.09 -0.05 0.05 -0.04 2.99 3.05 1zubA9 LYS 618 HE3 0.08 -0.21 -0.08 -0.04 2.99 2.74 1zubA9 ARG 619 H 0.00 0.01 -0.35 -0.55 8.46 7.57 1zubA9 ARG 619 HA 0.01 0.23 0.86 -0.75 4.34 4.68 1zubA9 ARG 619 HB2 0.01 0.00 0.12 -0.04 1.90 1.98 1zubA9 ARG 619 HB3 0.00 0.02 0.18 -0.04 1.80 1.96 1zubA9 ARG 619 HG2 0.01 -0.03 -0.01 -0.04 1.67 1.59 1zubA9 ARG 619 HG3 0.01 -0.01 -0.27 -0.04 1.67 1.35 1zubA9 ARG 619 HD2 0.01 0.00 -0.16 -0.04 3.22 3.03 1zubA9 ARG 619 HD3 0.01 0.04 0.05 -0.04 3.22 3.28 1zubA9 THR 620 H 0.01 -0.03 0.07 -0.55 8.28 7.77 1zubA9 THR 620 HA 0.01 0.19 0.74 -0.75 4.39 4.58 1zubA9 THR 620 HB 0.01 0.03 0.12 -0.04 4.32 4.44 1zubA9 THR 620 HG23 0.01 0.00 -0.03 -0.04 1.22 1.16 1zubA9 THR 621 H 0.01 0.14 0.15 -0.55 8.28 8.03 1zubA9 THR 621 HA 0.01 0.27 0.97 -0.75 4.39 4.88 1zubA9 THR 621 HB 0.01 0.09 0.04 -0.04 4.32 4.42 1zubA9 THR 621 HG23 0.01 0.04 -0.02 -0.04 1.22 1.21 1zubA9 MET 622 H 0.01 0.21 0.10 -0.55 8.47 8.24 1zubA9 MET 622 HA 0.00 0.15 0.37 -0.75 4.52 4.29 1zubA9 MET 622 HB2 0.00 0.04 0.02 -0.04 2.15 2.17 1zubA9 MET 622 HB3 0.00 -0.01 0.06 -0.04 2.03 2.05 1zubA9 MET 622 HG2 0.01 0.07 -0.08 -0.04 2.63 2.58 1zubA9 MET 622 HG3 0.01 -0.23 -0.15 -0.04 2.56 2.15 1zubA9 MET 622 HE3 0.01 0.05 -0.04 -0.04 2.10 2.08 1zubA9 PRO 623 HA 0.00 0.19 0.43 -0.51 4.44 4.55 1zubA9 PRO 623 HB2 0.00 0.04 0.07 -0.04 2.28 2.34 1zubA9 PRO 623 HB3 0.00 0.05 0.11 -0.04 2.02 2.15 1zubA9 PRO 623 HG2 0.00 0.03 -0.00 -0.04 2.03 2.02 1zubA9 PRO 623 HG3 -0.00 0.06 0.07 -0.04 2.03 2.11 1zubA9 PRO 623 HD2 0.00 0.08 0.20 -0.04 3.68 3.91 1zubA9 PRO 623 HD3 -0.00 0.18 0.20 -0.04 3.65 3.98 1zubA9 LYS 624 H 0.00 -0.05 -0.45 -0.55 8.42 7.37 1zubA9 LYS 624 HA 0.00 0.24 0.77 -0.75 4.32 4.57 1zubA9 LYS 624 HB2 0.00 0.03 0.01 -0.04 1.87 1.87 1zubA9 LYS 624 HB3 0.00 0.04 0.01 -0.04 1.79 1.80 1zubA9 LYS 624 HG2 0.00 -0.18 -0.11 -0.04 1.46 1.14 1zubA9 LYS 624 HG3 0.01 0.03 -0.09 -0.04 1.46 1.36 1zubA9 LYS 624 HD2 0.00 -0.08 0.01 -0.04 1.69 1.58 1zubA9 LYS 624 HD3 0.00 0.13 -0.13 -0.04 1.68 1.64 1zubA9 LYS 624 HE2 0.01 0.15 0.19 -0.04 2.99 3.29 1zubA9 LYS 624 HE3 0.01 0.00 0.07 -0.04 2.99 3.03 1zubA9 GLU 625 H 0.00 0.00 -0.38 -0.55 8.60 7.68 1zubA9 GLU 625 HA 0.00 0.18 0.43 -0.75 4.29 4.15 1zubA9 GLU 625 HB2 0.01 -0.04 0.04 -0.04 2.09 2.06 1zubA9 GLU 625 HB3 0.00 0.18 0.07 -0.04 1.99 2.20 1zubA9 GLU 625 HG2 0.01 0.15 -0.35 -0.04 2.34 2.11 1zubA9 GLU 625 HG3 0.01 -0.11 -0.15 -0.04 2.34 2.04 1zubA9 SER 626 H 0.01 -0.02 0.06 -0.55 8.46 7.96 1zubA9 SER 626 HA 0.01 0.06 0.43 -0.75 4.49 4.23 1zubA9 SER 626 HB2 0.01 -0.09 -0.25 -0.04 3.95 3.57 1zubA9 SER 626 HB3 0.01 0.09 -0.06 -0.04 3.93 3.92 1zubA9 GLY 627 H 0.01 0.08 0.12 -0.55 8.43 8.09 1zubA9 GLY 627 HA2 0.01 -0.02 0.28 -0.51 4.01 3.77 1zubA9 GLY 627 HA3 0.01 0.10 0.61 -0.51 4.01 4.22 1zubA9 ALA 628 H 0.02 -0.14 0.05 -0.55 8.40 7.79 1zubA9 ALA 628 HA 0.02 0.31 0.88 -0.75 4.34 4.80 1zubA9 ALA 628 HB3 0.02 -0.02 -0.02 -0.04 1.41 1.36 1zubA9 LEU 629 H 0.04 -0.21 0.08 -0.55 8.37 7.72 1zubA9 LEU 629 HA 0.04 0.43 0.97 -0.75 4.35 5.03 1zubA9 LEU 629 HB2 0.09 -0.34 0.23 -0.04 1.64 1.58 1zubA9 LEU 629 HB3 0.08 0.17 0.08 -0.04 1.64 1.94 1zubA9 LEU 629 HG 0.07 0.05 -0.01 -0.04 1.64 1.71 1zubA9 LEU 629 HD13 0.03 0.05 -0.27 -0.04 0.93 0.70 1zubA9 LEU 629 HD23 0.05 -0.04 0.02 -0.04 0.89 0.88 1zubA9 LEU 630 H 0.06 -0.11 0.22 -0.55 8.37 7.99 1zubA9 LEU 630 HA 0.01 0.43 0.93 -0.75 4.35 4.96 1zubA9 LEU 630 HB2 -0.02 -0.08 -0.10 -0.04 1.64 1.40 1zubA9 LEU 630 HB3 -0.02 0.15 -0.17 -0.04 1.64 1.56 1zubA9 LEU 630 HG 0.08 -0.18 0.12 -0.04 1.64 1.61 1zubA9 LEU 630 HD13 -0.11 0.02 -0.11 -0.04 0.93 0.69 1zubA9 LEU 630 HD23 0.09 0.08 -0.28 -0.04 0.89 0.74 1zubA9 GLY 631 H 0.05 -0.03 0.29 -0.55 8.43 8.19 1zubA9 GLY 631 HA2 0.02 0.06 0.37 -0.51 4.01 3.95 1zubA9 GLY 631 HA3 0.02 -0.08 0.71 -0.51 4.01 4.14 1zubA9 LEU 632 H 0.07 0.01 0.27 -0.55 8.37 8.17 1zubA9 LEU 632 HA 0.06 0.13 0.73 -0.75 4.35 4.52 1zubA9 LEU 632 HB2 0.08 0.10 -0.00 -0.04 1.64 1.78 1zubA9 LEU 632 HB3 0.05 0.07 -0.31 -0.04 1.64 1.42 1zubA9 LEU 632 HG 0.08 0.08 -0.25 -0.04 1.64 1.51 1zubA9 LEU 632 HD13 0.04 -0.07 -0.17 -0.04 0.93 0.69 1zubA9 LEU 632 HD23 0.24 0.02 -0.49 -0.04 0.89 0.62 1zubA9 LYS 633 H 0.08 0.89 0.37 -0.55 8.42 9.21 1zubA9 LYS 633 HA 0.10 0.17 0.98 -0.75 4.32 4.81 1zubA9 LYS 633 HB2 0.05 0.00 0.08 -0.04 1.87 1.96 1zubA9 LYS 633 HB3 0.06 -0.10 0.10 -0.04 1.79 1.81 1zubA9 LYS 633 HG2 0.05 0.04 0.12 -0.04 1.46 1.62 1zubA9 LYS 633 HG3 0.04 -0.00 -0.01 -0.04 1.46 1.45 1zubA9 LYS 633 HD2 0.04 -0.06 -0.07 -0.04 1.69 1.56 1zubA9 LYS 633 HD3 0.02 0.07 -0.01 -0.04 1.68 1.73 1zubA9 LYS 633 HE2 0.02 0.03 -0.03 -0.04 2.99 2.97 1zubA9 LYS 633 HE3 0.03 -0.04 -0.05 -0.04 2.99 2.88 1zubA9 VAL 634 H 0.09 0.21 0.19 -0.55 8.24 8.19 1zubA9 VAL 634 HA 0.13 0.21 0.95 -0.75 4.13 4.66 1zubA9 VAL 634 HB -0.01 0.01 -0.01 -0.04 2.12 2.07 1zubA9 VAL 634 HG13 -0.04 -0.03 -0.28 -0.04 0.97 0.57 1zubA9 VAL 634 HG23 0.42 0.02 -0.27 -0.04 0.95 1.07 1zubA9 VAL 635 H 0.11 0.49 0.29 -0.55 8.24 8.59 1zubA9 VAL 635 HA 0.07 0.14 0.98 -0.75 4.13 4.57 1zubA9 VAL 635 HB 0.11 0.12 0.10 -0.04 2.12 2.42 1zubA9 VAL 635 HG13 0.10 0.01 -0.14 -0.04 0.97 0.90 1zubA9 VAL 635 HG23 0.06 0.00 -0.02 -0.04 0.95 0.95 1zubA9 GLY 636 H 0.03 0.17 0.17 -0.55 8.43 8.25 1zubA9 GLY 636 HA2 0.02 0.42 1.13 -0.51 4.01 5.07 1zubA9 GLY 636 HA3 -0.10 0.00 0.29 -0.51 4.01 3.70 1zubA9 GLY 637 H -0.03 0.39 0.16 -0.55 8.43 8.39 1zubA9 GLY 637 HA2 -0.04 -0.02 0.42 -0.51 4.01 3.85 1zubA9 GLY 637 HA3 -0.06 0.02 0.67 -0.51 4.01 4.14 1zubA9 LYS 638 H 0.09 0.24 -0.07 -0.55 8.42 8.13 1zubA9 LYS 638 HA 0.02 0.22 0.82 -0.75 4.32 4.62 1zubA9 LYS 638 HB2 0.42 -0.05 -0.02 -0.04 1.87 2.18 1zubA9 LYS 638 HB3 -0.07 0.08 -0.07 -0.04 1.79 1.68 1zubA9 LYS 638 HG2 0.12 -0.02 -0.44 -0.04 1.46 1.09 1zubA9 LYS 638 HG3 0.02 0.01 -0.15 -0.04 1.46 1.30 1zubA9 LYS 638 HD2 -0.06 0.03 -0.07 -0.04 1.69 1.55 1zubA9 LYS 638 HD3 0.00 0.07 -0.30 -0.04 1.68 1.41 1zubA9 LYS 638 HE2 -0.04 0.01 -0.06 -0.04 2.99 2.86 1zubA9 LYS 638 HE3 0.00 -0.02 -0.11 -0.04 2.99 2.82 1zubA9 MET 639 H 0.02 0.24 -0.01 -0.55 8.47 8.18 1zubA9 MET 639 HA 0.05 0.04 0.30 -0.75 4.52 4.15 1zubA9 MET 639 HB2 0.01 -0.04 0.00 -0.04 2.15 2.08 1zubA9 MET 639 HB3 0.01 0.02 0.08 -0.04 2.03 2.10 1zubA9 MET 639 HG2 0.01 0.06 -0.13 -0.04 2.63 2.53 1zubA9 MET 639 HG3 0.02 -0.02 -0.10 -0.04 2.56 2.42 1zubA9 MET 639 HE3 0.01 0.02 -0.49 -0.04 2.10 1.61 1zubA9 THR 640 H 0.07 0.33 0.30 -0.55 8.28 8.43 1zubA9 THR 640 HA 0.06 0.24 0.69 -0.75 4.39 4.62 1zubA9 THR 640 HB 0.09 -0.09 0.23 -0.04 4.32 4.51 1zubA9 THR 640 HG23 0.22 0.06 0.01 -0.04 1.22 1.47 1zubA9 ASP 641 H 0.04 0.19 0.16 -0.55 8.40 8.25 1zubA9 ASP 641 HA 0.02 0.17 0.46 -0.75 4.63 4.53 1zubA9 ASP 641 HB2 0.02 -0.01 0.13 -0.04 2.71 2.82 1zubA9 ASP 641 HB3 0.02 0.03 0.00 -0.04 2.70 2.71 1zubA9 LEU 642 H 0.04 -0.08 -0.38 -0.55 8.37 7.40 1zubA9 LEU 642 HA 0.02 0.20 0.59 -0.75 4.35 4.40 1zubA9 LEU 642 HB2 0.03 -0.11 0.03 -0.04 1.64 1.56 1zubA9 LEU 642 HB3 0.02 0.07 -0.01 -0.04 1.64 1.68 1zubA9 LEU 642 HG 0.03 0.03 -0.01 -0.04 1.64 1.65 1zubA9 LEU 642 HD13 0.02 0.03 -0.06 -0.04 0.93 0.88 1zubA9 LEU 642 HD23 0.04 -0.02 -0.00 -0.04 0.89 0.86 1zubA9 GLY 643 H 0.03 -0.02 -0.15 -0.55 8.43 7.74 1zubA9 GLY 643 HA2 0.01 0.07 0.20 -0.51 4.01 3.78 1zubA9 GLY 643 HA3 0.01 0.26 0.86 -0.51 4.01 4.63 1zubA9 ARG 644 H 0.03 -0.06 0.11 -0.55 8.46 7.99 1zubA9 ARG 644 HA 0.01 0.24 0.88 -0.75 4.34 4.71 1zubA9 ARG 644 HB2 0.02 -0.06 -0.04 -0.04 1.90 1.78 1zubA9 ARG 644 HB3 0.01 -0.00 0.01 -0.04 1.80 1.78 1zubA9 ARG 644 HG2 0.01 0.19 -0.18 -0.04 1.67 1.65 1zubA9 ARG 644 HG3 0.01 -0.00 -0.32 -0.04 1.67 1.32 1zubA9 ARG 644 HD2 0.01 -0.05 -0.08 -0.04 3.22 3.07 1zubA9 ARG 644 HD3 0.01 0.05 -0.15 -0.04 3.22 3.09 1zubA9 LEU 645 H 0.01 0.13 0.13 -0.55 8.37 8.10 1zubA9 LEU 645 HA 0.04 0.12 0.47 -0.75 4.35 4.24 1zubA9 LEU 645 HB2 -0.01 -0.03 -0.18 -0.04 1.64 1.38 1zubA9 LEU 645 HB3 -0.01 0.04 -0.05 -0.04 1.64 1.58 1zubA9 LEU 645 HG -0.00 0.05 -0.16 -0.04 1.64 1.49 1zubA9 LEU 645 HD13 -0.03 -0.01 -0.15 -0.04 0.93 0.70 1zubA9 LEU 645 HD23 0.01 -0.01 -0.31 -0.04 0.89 0.54 1zubA9 GLY 646 H 0.08 0.14 0.09 -0.55 8.43 8.20 1zubA9 GLY 646 HA2 -0.02 0.20 0.66 -0.51 4.01 4.35 1zubA9 GLY 646 HA3 -0.04 0.07 0.28 -0.51 4.01 3.81 1zubA9 ALA 647 H -0.16 0.27 0.15 -0.55 8.40 8.11 1zubA9 ALA 647 HA 0.06 0.40 1.15 -0.75 4.34 5.20 1zubA9 ALA 647 HB3 -0.01 -0.03 -0.10 -0.04 1.41 1.23 1zubA9 PHE 648 H 0.20 0.73 0.43 -0.55 8.34 9.15 1zubA9 PHE 648 HA 0.07 0.38 1.01 -0.75 4.62 5.33 1zubA9 PHE 648 HB2 0.03 -0.02 0.03 -0.04 3.15 3.14 1zubA9 PHE 648 HB3 0.03 0.04 -0.10 -0.04 3.06 3.00 1zubA9 PHE 648 HD2 0.02 0.11 -0.24 -0.04 7.28 7.14 1zubA9 PHE 648 HE2 0.02 0.06 -0.06 -0.04 7.38 7.35 1zubA9 PHE 648 HZ 0.02 -0.04 -0.05 -0.04 7.32 7.21 1zubA9 ILE 649 H 0.16 0.56 0.19 -0.55 8.25 8.62 1zubA9 ILE 649 HA 0.14 0.22 0.78 -0.75 4.18 4.56 1zubA9 ILE 649 HB 0.11 -0.08 0.14 -0.04 1.89 2.02 1zubA9 ILE 649 HG12 0.15 -0.02 -0.21 -0.04 1.49 1.36 1zubA9 ILE 649 HG13 0.13 0.02 -0.07 -0.04 1.21 1.25 1zubA9 ILE 649 HG23 0.09 -0.02 -0.33 -0.04 0.93 0.63 1zubA9 ILE 649 HD13 0.09 0.00 -0.19 -0.04 0.88 0.75 1zubA9 THR 650 H 0.10 0.61 0.33 -0.55 8.28 8.77 1zubA9 THR 650 HA 0.06 0.14 0.57 -0.75 4.39 4.41 1zubA9 THR 650 HB 0.04 0.03 0.04 -0.04 4.32 4.38 1zubA9 THR 650 HG23 0.07 0.01 -0.16 -0.04 1.22 1.10 1zubA9 LYS 651 H 0.06 0.23 0.17 -0.55 8.42 8.33 1zubA9 LYS 651 HA 0.03 0.12 0.52 -0.75 4.32 4.24 1zubA9 LYS 651 HB2 0.02 0.03 0.06 -0.04 1.87 1.94 1zubA9 LYS 651 HB3 0.03 0.21 -0.20 -0.04 1.79 1.79 1zubA9 LYS 651 HG2 0.04 -0.12 -0.04 -0.04 1.46 1.30 1zubA9 LYS 651 HG3 0.03 -0.06 -0.28 -0.04 1.46 1.11 1zubA9 LYS 651 HD2 0.02 0.07 -0.12 -0.04 1.69 1.63 1zubA9 LYS 651 HD3 0.02 -0.01 -0.09 -0.04 1.68 1.56 1zubA9 LYS 651 HE2 0.02 0.03 -0.08 -0.04 2.99 2.92 1zubA9 LYS 651 HE3 0.01 0.05 -0.06 -0.04 2.99 2.95 1zubA9 VAL 652 H 0.02 0.28 0.16 -0.55 8.24 8.15 1zubA9 VAL 652 HA 0.03 0.10 1.04 -0.75 4.13 4.55 1zubA9 VAL 652 HB 0.00 0.05 -0.12 -0.04 2.12 2.01 1zubA9 VAL 652 HG13 0.03 0.09 -0.18 -0.04 0.97 0.87 1zubA9 VAL 652 HG23 0.01 0.03 0.05 -0.04 0.95 0.99 1zubA9 LYS 653 H 0.02 0.36 0.05 -0.55 8.42 8.30 1zubA9 LYS 653 HA 0.01 0.13 0.57 -0.75 4.32 4.28 1zubA9 LYS 653 HB2 0.02 -0.09 0.08 -0.04 1.87 1.84 1zubA9 LYS 653 HB3 0.01 -0.05 0.02 -0.04 1.79 1.73 1zubA9 LYS 653 HG2 0.02 0.03 -0.09 -0.04 1.46 1.38 1zubA9 LYS 653 HG3 0.02 -0.06 -0.05 -0.04 1.46 1.33 1zubA9 LYS 653 HD2 0.01 0.01 -0.06 -0.04 1.69 1.62 1zubA9 LYS 653 HD3 0.01 0.05 -0.11 -0.04 1.68 1.59 1zubA9 LYS 653 HE2 0.01 -0.01 0.03 -0.04 2.99 2.98 1zubA9 LYS 653 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 1zubA9 LYS 654 H 0.00 0.24 0.23 -0.55 8.42 8.34 1zubA9 LYS 654 HA -0.01 0.02 0.38 -0.75 4.32 3.96 1zubA9 LYS 654 HB2 -0.00 -0.01 0.23 -0.04 1.87 2.05 1zubA9 LYS 654 HB3 -0.00 0.05 0.09 -0.04 1.79 1.89 1zubA9 LYS 654 HG2 -0.01 0.04 0.04 -0.04 1.46 1.48 1zubA9 LYS 654 HG3 -0.02 0.00 0.05 -0.04 1.46 1.45 1zubA9 LYS 654 HD2 -0.01 0.03 0.08 -0.04 1.69 1.74 1zubA9 LYS 654 HD3 -0.00 -0.01 0.10 -0.04 1.68 1.73 1zubA9 LYS 654 HE2 -0.02 0.02 0.02 -0.04 2.99 2.97 1zubA9 LYS 654 HE3 -0.01 -0.01 0.04 -0.04 2.99 2.97 1zubA9 GLY 655 H 0.00 0.15 0.28 -0.55 8.43 8.32 1zubA9 GLY 655 HA2 0.01 0.04 0.37 -0.51 4.01 3.92 1zubA9 GLY 655 HA3 0.01 0.19 0.88 -0.51 4.01 4.58 1zubA9 SER 656 H 0.01 0.54 -0.02 -0.55 8.46 8.44 1zubA9 SER 656 HA 0.01 0.07 0.42 -0.75 4.49 4.23 1zubA9 SER 656 HB2 0.01 0.07 0.31 -0.04 3.95 4.30 1zubA9 SER 656 HB3 0.01 -0.02 0.15 -0.04 3.93 4.03 1zubA9 LEU 657 H 0.00 0.30 0.33 -0.55 8.37 8.45 1zubA9 LEU 657 HA -0.01 0.09 0.52 -0.75 4.35 4.20 1zubA9 LEU 657 HB2 -0.01 0.22 0.33 -0.04 1.64 2.13 1zubA9 LEU 657 HB3 -0.02 -0.05 0.12 -0.04 1.64 1.66 1zubA9 LEU 657 HG -0.01 -0.10 0.14 -0.04 1.64 1.63 1zubA9 LEU 657 HD13 -0.00 -0.00 0.18 -0.04 0.93 1.07 1zubA9 LEU 657 HD23 -0.02 -0.00 0.09 -0.04 0.89 0.92 1zubA9 ALA 658 H -0.00 0.38 -0.14 -0.55 8.40 8.09 1zubA9 ALA 658 HA -0.02 0.11 0.18 -0.75 4.34 3.86 1zubA9 ALA 658 HB3 0.01 0.04 -0.30 -0.04 1.41 1.12 1zubA9 ASP 659 H 0.01 0.14 -0.59 -0.55 8.40 7.40 1zubA9 ASP 659 HA -0.00 0.01 0.60 -0.75 4.63 4.48 1zubA9 ASP 659 HB2 0.00 0.04 0.10 -0.04 2.71 2.81 1zubA9 ASP 659 HB3 -0.00 0.05 -0.02 -0.04 2.70 2.68 1zubA9 VAL 660 H 0.02 0.48 0.04 -0.55 8.24 8.24 1zubA9 VAL 660 HA 0.10 0.08 0.49 -0.75 4.13 4.04 1zubA9 VAL 660 HB -0.00 0.03 -0.02 -0.04 2.12 2.09 1zubA9 VAL 660 HG13 0.02 -0.01 0.03 -0.04 0.97 0.97 1zubA9 VAL 660 HG23 -0.00 0.04 0.12 -0.04 0.95 1.06 1zubA9 VAL 661 H -0.00 0.44 0.18 -0.55 8.24 8.31 1zubA9 VAL 661 HA -0.05 0.14 0.62 -0.75 4.13 4.08 1zubA9 VAL 661 HB -0.09 -0.10 0.12 -0.04 2.12 2.01 1zubA9 VAL 661 HG13 -0.04 -0.06 -0.02 -0.04 0.97 0.81 1zubA9 VAL 661 HG23 -0.08 0.08 0.13 -0.04 0.95 1.03 1zubA9 GLY 662 H 0.02 0.12 -0.34 -0.55 8.43 7.69 1zubA9 GLY 662 HA2 -0.00 0.07 0.61 -0.51 4.01 4.17 1zubA9 GLY 662 HA3 0.02 -0.05 0.25 -0.51 4.01 3.72 1zubA9 HIS 663 H 0.10 0.12 0.00 -0.55 8.41 8.09 1zubA9 HIS 663 HA 0.05 0.08 0.45 -0.75 4.63 4.46 1zubA9 HIS 663 HB2 0.07 0.05 -0.49 -0.04 3.26 2.85 1zubA9 HIS 663 HB3 0.17 -0.02 0.29 -0.04 3.20 3.59 1zubA9 HIS 663 HD2 0.03 0.15 0.09 -0.04 6.97 7.20 1zubA9 HIS 663 HE1 0.03 -0.05 -0.03 -0.04 7.75 7.65 1zubA9 LEU 664 H 0.01 0.12 0.06 -0.55 8.37 8.02 1zubA9 LEU 664 HA 0.08 0.22 0.69 -0.75 4.35 4.58 1zubA9 LEU 664 HB2 0.09 -0.07 -0.03 -0.04 1.64 1.58 1zubA9 LEU 664 HB3 0.17 0.12 -0.16 -0.04 1.64 1.73 1zubA9 LEU 664 HG 0.07 -0.05 -0.25 -0.04 1.64 1.37 1zubA9 LEU 664 HD13 0.08 0.11 -0.50 -0.04 0.93 0.58 1zubA9 LEU 664 HD23 0.04 -0.03 -0.37 -0.04 0.89 0.50 1zubA9 ARG 665 H 0.04 0.20 0.09 -0.55 8.46 8.24 1zubA9 ARG 665 HA 0.01 0.12 0.74 -0.75 4.34 4.46 1zubA9 ARG 665 HB2 -0.01 0.01 -0.08 -0.04 1.90 1.78 1zubA9 ARG 665 HB3 0.00 0.06 0.01 -0.04 1.80 1.83 1zubA9 ARG 665 HG2 -0.03 -0.02 0.00 -0.04 1.67 1.58 1zubA9 ARG 665 HG3 -0.06 0.03 -0.53 -0.04 1.67 1.07 1zubA9 ARG 665 HD2 -0.03 0.00 -0.10 -0.04 3.22 3.06 1zubA9 ARG 665 HD3 -0.03 0.00 -0.04 -0.04 3.22 3.12 1zubA9 ALA 666 H 0.03 0.10 0.03 -0.55 8.40 8.02 1zubA9 ALA 666 HA 0.07 -0.03 0.19 -0.75 4.34 3.82 1zubA9 ALA 666 HB3 0.04 -0.00 -0.14 -0.04 1.41 1.26 1zubA9 GLY 667 H 0.12 0.29 0.37 -0.55 8.43 8.67 1zubA9 GLY 667 HA2 0.15 -0.00 0.34 -0.51 4.01 3.98 1zubA9 GLY 667 HA3 0.09 0.20 0.88 -0.51 4.01 4.67 1zubA9 ASP 668 H 0.10 0.37 0.10 -0.55 8.40 8.43 1zubA9 ASP 668 HA 0.09 0.09 0.48 -0.75 4.63 4.53 1zubA9 ASP 668 HB2 0.09 0.04 0.14 -0.04 2.71 2.93 1zubA9 ASP 668 HB3 0.09 -0.01 -0.10 -0.04 2.70 2.64 1zubA9 GLU 669 H -0.01 0.18 0.23 -0.55 8.60 8.46 1zubA9 GLU 669 HA -0.61 0.38 1.10 -0.75 4.29 4.41 1zubA9 GLU 669 HB2 -0.43 0.06 0.14 -0.04 2.09 1.83 1zubA9 GLU 669 HB3 -0.17 -0.01 0.28 -0.04 1.99 2.05 1zubA9 GLU 669 HG2 -0.38 -0.08 -0.19 -0.04 2.34 1.65 1zubA9 GLU 669 HG3 -1.59 0.08 0.01 -0.04 2.34 0.80 1zubA9 VAL 670 H -0.14 0.43 0.17 -0.55 8.24 8.14 1zubA9 VAL 670 HA 0.02 0.31 1.02 -0.75 4.13 4.73 1zubA9 VAL 670 HB 0.19 -0.09 0.08 -0.04 2.12 2.26 1zubA9 VAL 670 HG13 0.18 -0.02 -0.04 -0.04 0.97 1.05 1zubA9 VAL 670 HG23 0.10 -0.02 -0.25 -0.04 0.95 0.75 1zubA9 LEU 671 H 0.00 0.36 0.26 -0.55 8.37 8.45 1zubA9 LEU 671 HA -0.01 0.05 0.64 -0.75 4.35 4.28 1zubA9 LEU 671 HB2 0.01 0.04 0.01 -0.04 1.64 1.67 1zubA9 LEU 671 HB3 0.00 -0.01 0.17 -0.04 1.64 1.76 1zubA9 LEU 671 HG -0.00 0.00 -0.01 -0.04 1.64 1.59 1zubA9 LEU 671 HD13 -0.07 -0.03 -0.22 -0.04 0.93 0.57 1zubA9 LEU 671 HD23 -0.00 0.08 -0.05 -0.04 0.89 0.87 1zubA9 GLU 672 H 0.06 0.25 -0.17 -0.55 8.60 8.19 1zubA9 GLU 672 HA 0.08 0.30 0.94 -0.75 4.29 4.85 1zubA9 GLU 672 HB2 -0.00 -0.17 0.15 -0.04 2.09 2.03 1zubA9 GLU 672 HB3 0.01 0.05 -0.02 -0.04 1.99 1.99 1zubA9 GLU 672 HG2 0.02 0.24 -0.11 -0.04 2.34 2.45 1zubA9 GLU 672 HG3 0.00 -0.06 -0.19 -0.04 2.34 2.05 1zubA9 TRP 673 H 0.20 0.48 0.15 -0.55 7.97 8.26 1zubA9 TRP 673 HA -0.01 0.11 0.92 -0.75 4.62 4.89 1zubA9 TRP 673 HB2 -0.01 -0.00 -0.19 -0.04 3.23 2.99 1zubA9 TRP 673 HB3 -0.00 0.04 -0.04 -0.04 3.23 3.19 1zubA9 TRP 673 HD1 0.01 0.10 -0.38 -0.04 7.22 6.90 1zubA9 TRP 673 HE1 0.02 0.12 -0.07 -0.04 10.20 10.23 1zubA9 TRP 673 HE3 -0.00 0.04 -0.12 -0.04 7.59 7.46 1zubA9 TRP 673 HZ2 0.02 0.03 -0.08 -0.04 7.44 7.38 1zubA9 TRP 673 HZ3 0.02 -0.04 -0.15 -0.04 7.13 6.92 1zubA9 TRP 673 HH2 0.02 -0.03 -0.09 -0.04 7.19 7.05 1zubA9 ASN 674 H -0.42 0.13 0.02 -0.55 8.53 7.71 1zubA9 ASN 674 HA -0.09 -0.16 0.41 -0.75 4.76 4.17 1zubA9 ASN 674 HB2 0.24 -0.04 -0.06 -0.04 2.88 2.98 1zubA9 ASN 674 HB3 0.22 0.17 -0.04 -0.04 2.79 3.10 1zubA9 ASN 674 HD21 -0.01 -0.11 0.21 -0.04 7.03 7.08 1zubA9 ASN 674 HD22 0.03 0.06 0.12 -0.04 7.74 7.91 1zubA9 GLY 675 H -0.05 0.42 -0.16 -0.55 8.43 8.10 1zubA9 GLY 675 HA2 -0.02 -0.01 0.22 -0.51 4.01 3.69 1zubA9 GLY 675 HA3 -0.01 0.05 0.37 -0.51 4.01 3.91 1zubA9 LYS 676 H 0.07 0.20 -0.45 -0.55 8.42 7.69 1zubA9 LYS 676 HA 0.03 0.23 0.92 -0.75 4.32 4.74 1zubA9 LYS 676 HB2 0.05 0.00 0.05 -0.04 1.87 1.93 1zubA9 LYS 676 HB3 0.08 0.10 -0.09 -0.04 1.79 1.84 1zubA9 LYS 676 HG2 0.15 0.13 -0.07 -0.04 1.46 1.64 1zubA9 LYS 676 HG3 0.08 -0.11 -0.84 -0.04 1.46 0.55 1zubA9 LYS 676 HD2 0.07 0.00 -0.09 -0.04 1.69 1.63 1zubA9 LYS 676 HD3 0.05 -0.14 -0.18 -0.04 1.68 1.37 1zubA9 LYS 676 HE2 0.03 0.31 -0.08 -0.04 2.99 3.21 1zubA9 LYS 676 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.96 1zubA9 PRO 677 HA 0.03 0.10 0.70 -0.51 4.44 4.77 1zubA9 PRO 677 HB2 0.01 0.06 0.03 -0.04 2.28 2.35 1zubA9 PRO 677 HB3 0.01 0.02 0.08 -0.04 2.02 2.09 1zubA9 PRO 677 HG2 0.02 0.03 0.14 -0.04 2.03 2.18 1zubA9 PRO 677 HG3 0.01 0.04 0.09 -0.04 2.03 2.14 1zubA9 PRO 677 HD2 0.03 0.09 0.18 -0.04 3.68 3.94 1zubA9 PRO 677 HD3 0.02 0.17 0.23 -0.04 3.65 4.03 1zubA9 LEU 678 H 0.04 0.37 0.29 -0.55 8.37 8.52 1zubA9 LEU 678 HA 0.01 0.11 0.65 -0.75 4.35 4.36 1zubA9 LEU 678 HB2 0.03 0.10 0.03 -0.04 1.64 1.75 1zubA9 LEU 678 HB3 -0.00 -0.10 -0.01 -0.04 1.64 1.49 1zubA9 LEU 678 HG 0.11 0.04 -0.14 -0.04 1.64 1.61 1zubA9 LEU 678 HD13 0.15 -0.04 -0.26 -0.04 0.93 0.75 1zubA9 LEU 678 HD23 0.03 0.00 -0.14 -0.04 0.89 0.74 1zubA9 PRO 679 HA 0.00 0.13 0.46 -0.51 4.44 4.53 1zubA9 PRO 679 HB2 0.01 0.04 0.13 -0.04 2.28 2.42 1zubA9 PRO 679 HB3 0.01 -0.00 0.08 -0.04 2.02 2.07 1zubA9 PRO 679 HG2 0.01 0.04 0.12 -0.04 2.03 2.16 1zubA9 PRO 679 HG3 0.01 0.00 0.16 -0.04 2.03 2.16 1zubA9 PRO 679 HD2 0.02 -0.02 0.20 -0.04 3.68 3.83 1zubA9 PRO 679 HD3 0.02 0.32 0.38 -0.04 3.65 4.33 1zubA9 GLY 680 H -0.00 0.25 0.35 -0.55 8.43 8.49 1zubA9 GLY 680 HA2 -0.00 -0.10 0.42 -0.51 4.01 3.82 1zubA9 GLY 680 HA3 -0.00 0.25 0.90 -0.51 4.01 4.65 1zubA9 ALA 681 H -0.02 0.76 0.17 -0.55 8.40 8.76 1zubA9 ALA 681 HA -0.04 0.09 0.86 -0.75 4.34 4.50 1zubA9 ALA 681 HB3 -0.04 0.06 0.07 -0.04 1.41 1.45 1zubA9 THR 682 H -0.07 0.16 0.20 -0.55 8.28 8.03 1zubA9 THR 682 HA -0.07 0.14 0.64 -0.75 4.39 4.34 1zubA9 THR 682 HB -0.05 0.16 0.12 -0.04 4.32 4.50 1zubA9 THR 682 HG23 -0.08 -0.02 0.09 -0.04 1.22 1.17 1zubA9 ASN 683 H -0.16 0.25 0.12 -0.55 8.53 8.20 1zubA9 ASN 683 HA -0.40 -0.01 0.20 -0.75 4.76 3.80 1zubA9 ASN 683 HB2 -0.45 0.04 -0.01 -0.04 2.88 2.42 1zubA9 ASN 683 HB3 -0.16 0.30 -0.14 -0.04 2.79 2.76 1zubA9 ASN 683 HD21 0.03 0.06 -0.00 -0.04 7.03 7.07 1zubA9 ASN 683 HD22 -0.01 0.03 0.01 -0.04 7.74 7.74 1zubA9 GLU 684 H -0.30 0.07 -0.22 -0.55 8.60 7.62 1zubA9 GLU 684 HA -0.31 0.14 0.41 -0.75 4.29 3.77 1zubA9 GLU 684 HB2 -0.10 -0.05 0.09 -0.04 2.09 1.98 1zubA9 GLU 684 HB3 -0.06 0.08 -0.08 -0.04 1.99 1.89 1zubA9 GLU 684 HG2 0.06 0.05 0.02 -0.04 2.34 2.43 1zubA9 GLU 684 HG3 0.09 -0.00 0.02 -0.04 2.34 2.40 1zubA9 GLU 685 H -0.18 -0.01 -0.35 -0.55 8.60 7.53 1zubA9 GLU 685 HA -0.06 0.12 0.40 -0.75 4.29 4.01 1zubA9 GLU 685 HB2 -0.09 -0.24 0.21 -0.04 2.09 1.93 1zubA9 GLU 685 HB3 -0.08 0.08 0.03 -0.04 1.99 1.98 1zubA9 GLU 685 HG2 -0.03 0.11 0.02 -0.04 2.34 2.39 1zubA9 GLU 685 HG3 -0.03 0.03 0.05 -0.04 2.34 2.35 1zubA9 VAL 686 H -0.18 0.57 -0.10 -0.55 8.24 7.98 1zubA9 VAL 686 HA -0.14 0.03 0.29 -0.75 4.13 3.55 1zubA9 VAL 686 HB -0.26 0.06 0.02 -0.04 2.12 1.91 1zubA9 VAL 686 HG13 -0.34 -0.01 -0.18 -0.04 0.97 0.39 1zubA9 VAL 686 HG23 -0.13 -0.02 -0.12 -0.04 0.95 0.63 1zubA9 TYR 687 H -0.24 0.42 -0.51 -0.55 8.29 7.41 1zubA9 TYR 687 HA -0.13 -0.05 0.33 -0.75 4.56 3.96 1zubA9 TYR 687 HB2 -0.05 0.28 0.16 -0.04 3.06 3.41 1zubA9 TYR 687 HB3 -0.05 -0.03 0.02 -0.04 2.98 2.87 1zubA9 TYR 687 HD2 -0.08 -0.07 -0.01 -0.04 7.15 6.96 1zubA9 TYR 687 HE2 -0.05 -0.05 -0.03 -0.04 6.85 6.68 1zubA9 ASN 688 H 0.04 0.49 -0.22 -0.55 8.53 8.28 1zubA9 ASN 688 HA 0.03 0.03 0.50 -0.75 4.76 4.56 1zubA9 ASN 688 HB2 0.00 0.15 0.21 -0.04 2.88 3.21 1zubA9 ASN 688 HB3 0.01 -0.02 -0.02 -0.04 2.79 2.72 1zubA9 ASN 688 HD21 0.07 0.03 0.01 -0.04 7.03 7.09 1zubA9 ASN 688 HD22 0.04 -0.04 -0.01 -0.04 7.74 7.69 1zubA9 ILE 689 H -0.03 0.38 -0.13 -0.55 8.25 7.92 1zubA9 ILE 689 HA 0.02 0.08 0.38 -0.75 4.18 3.90 1zubA9 ILE 689 HB -0.10 -0.05 0.16 -0.04 1.89 1.86 1zubA9 ILE 689 HG12 0.00 0.02 -0.11 -0.04 1.49 1.36 1zubA9 ILE 689 HG13 0.01 0.03 -0.05 -0.04 1.21 1.16 1zubA9 ILE 689 HG23 0.06 -0.01 -0.23 -0.04 0.93 0.71 1zubA9 ILE 689 HD13 -0.03 -0.06 -0.30 -0.04 0.88 0.45 1zubA9 ILE 690 H -0.22 0.62 0.06 -0.55 8.25 8.17 1zubA9 ILE 690 HA 0.03 0.00 0.28 -0.75 4.18 3.74 1zubA9 ILE 690 HB -0.27 0.06 0.04 -0.04 1.89 1.69 1zubA9 ILE 690 HG12 -2.64 -0.04 -0.05 -0.04 1.49 -1.29 1zubA9 ILE 690 HG13 -0.77 0.10 -0.02 -0.04 1.21 0.48 1zubA9 ILE 690 HG23 0.06 -0.01 -0.16 -0.04 0.93 0.78 1zubA9 ILE 690 HD13 -1.92 -0.02 -0.10 -0.04 0.88 -1.21 1zubA9 LEU 691 H -0.03 0.42 -0.21 -0.55 8.37 8.01 1zubA9 LEU 691 HA 0.03 -0.02 0.37 -0.75 4.35 3.99 1zubA9 LEU 691 HB2 0.01 0.25 0.23 -0.04 1.64 2.10 1zubA9 LEU 691 HB3 0.01 -0.02 -0.01 -0.04 1.64 1.58 1zubA9 LEU 691 HG -0.01 -0.04 0.05 -0.04 1.64 1.60 1zubA9 LEU 691 HD13 -0.03 -0.03 0.05 -0.04 0.93 0.88 1zubA9 LEU 691 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 1zubA9 GLU 692 H 0.04 0.47 -0.33 -0.55 8.60 8.23 1zubA9 GLU 692 HA 0.04 -0.02 0.43 -0.75 4.29 3.98 1zubA9 GLU 692 HB2 0.05 0.25 0.24 -0.04 2.09 2.59 1zubA9 GLU 692 HB3 0.04 -0.08 0.06 -0.04 1.99 1.98 1zubA9 GLU 692 HG2 0.03 -0.09 0.09 -0.04 2.34 2.32 1zubA9 GLU 692 HG3 0.02 0.21 0.12 -0.04 2.34 2.65 1zubA9 SER 693 H 0.12 0.44 -0.48 -0.55 8.46 7.99 1zubA9 SER 693 HA 0.09 0.09 0.74 -0.75 4.49 4.65 1zubA9 SER 693 HB2 0.15 -0.08 0.14 -0.04 3.95 4.13 1zubA9 SER 693 HB3 0.25 0.05 0.04 -0.04 3.93 4.22 1zubA9 LYS 694 H 0.10 0.45 -0.17 -0.55 8.42 8.25 1zubA9 LYS 694 HA 0.10 -0.00 0.42 -0.75 4.32 4.08 1zubA9 LYS 694 HB2 0.06 0.29 0.23 -0.04 1.87 2.40 1zubA9 LYS 694 HB3 0.05 -0.03 0.03 -0.04 1.79 1.81 1zubA9 LYS 694 HG2 0.14 -0.06 -0.03 -0.04 1.46 1.46 1zubA9 LYS 694 HG3 0.08 -0.06 -0.08 -0.04 1.46 1.36 1zubA9 LYS 694 HD2 0.05 0.06 0.02 -0.04 1.69 1.78 1zubA9 LYS 694 HD3 0.07 -0.12 -0.02 -0.04 1.68 1.57 1zubA9 LYS 694 HE2 0.01 -0.08 -0.00 -0.04 2.99 2.88 1zubA9 LYS 694 HE3 0.03 0.07 0.04 -0.04 2.99 3.09 1zubA9 SER 695 H 0.05 0.20 -0.37 -0.55 8.46 7.79 1zubA9 SER 695 HA 0.03 0.07 0.45 -0.75 4.49 4.28 1zubA9 SER 695 HB2 0.03 0.06 -0.01 -0.04 3.95 3.99 1zubA9 SER 695 HB3 0.02 -0.05 0.08 -0.04 3.93 3.94 1zubA9 GLU 696 H 0.04 0.17 -0.46 -0.55 8.60 7.81 1zubA9 GLU 696 HA 0.02 0.08 0.62 -0.75 4.29 4.26 1zubA9 GLU 696 HB2 0.03 0.19 0.22 -0.04 2.09 2.49 1zubA9 GLU 696 HB3 0.01 -0.08 0.13 -0.04 1.99 2.01 1zubA9 GLU 696 HG2 0.03 -0.03 0.01 -0.04 2.34 2.31 1zubA9 GLU 696 HG3 0.03 -0.00 0.10 -0.04 2.34 2.43 1zubA9 PRO 697 HA 0.01 0.15 0.31 -0.51 4.44 4.39 1zubA9 PRO 697 HB2 0.00 -0.06 0.08 -0.04 2.28 2.25 1zubA9 PRO 697 HB3 0.01 0.08 0.10 -0.04 2.02 2.17 1zubA9 PRO 697 HG2 -0.00 -0.00 0.00 -0.04 2.03 1.99 1zubA9 PRO 697 HG3 0.00 0.04 0.08 -0.04 2.03 2.11 1zubA9 PRO 697 HD2 0.00 0.06 0.23 -0.04 3.68 3.93 1zubA9 PRO 697 HD3 0.01 0.24 0.26 -0.04 3.65 4.12 1zubA9 GLN 698 H -0.00 0.18 -0.40 -0.55 8.47 7.69 1zubA9 GLN 698 HA -0.03 0.17 0.97 -0.75 4.36 4.72 1zubA9 GLN 698 HB2 -0.01 0.00 -0.18 -0.04 2.15 1.92 1zubA9 GLN 698 HB3 -0.02 -0.02 -0.03 -0.04 2.02 1.91 1zubA9 GLN 698 HG2 -0.05 0.03 0.02 -0.04 2.40 2.36 1zubA9 GLN 698 HG3 -0.02 -0.01 -0.06 -0.04 2.39 2.25 1zubA9 GLN 698 HE21 -0.06 0.04 -0.37 -0.04 6.97 6.53 1zubA9 GLN 698 HE22 -0.04 -0.02 -0.20 -0.04 7.69 7.39 1zubA9 VAL 699 H -0.08 0.79 0.38 -0.55 8.24 8.78 1zubA9 VAL 699 HA -0.11 0.15 0.83 -0.75 4.13 4.25 1zubA9 VAL 699 HB -0.22 -0.05 -0.01 -0.04 2.12 1.80 1zubA9 VAL 699 HG13 -0.58 -0.04 -0.10 -0.04 0.97 0.21 1zubA9 VAL 699 HG23 -0.05 0.08 -0.20 -0.04 0.95 0.74 1zubA9 GLU 700 H -0.17 0.09 0.13 -0.55 8.60 8.11 1zubA9 GLU 700 HA -0.15 0.35 1.11 -0.75 4.29 4.85 1zubA9 GLU 700 HB2 -0.08 0.07 -0.12 -0.04 2.09 1.91 1zubA9 GLU 700 HB3 -0.08 -0.08 0.08 -0.04 1.99 1.87 1zubA9 GLU 700 HG2 -0.09 -0.08 -0.28 -0.04 2.34 1.85 1zubA9 GLU 700 HG3 -0.10 0.09 -0.18 -0.04 2.34 2.10 1zubA9 ILE 701 H -0.22 0.96 0.35 -0.55 8.25 8.80 1zubA9 ILE 701 HA -0.17 0.30 1.05 -0.75 4.18 4.60 1zubA9 ILE 701 HB -0.17 0.01 -0.04 -0.04 1.89 1.64 1zubA9 ILE 701 HG12 -0.37 -0.03 -0.04 -0.04 1.49 1.01 1zubA9 ILE 701 HG13 -0.20 0.03 0.01 -0.04 1.21 1.02 1zubA9 ILE 701 HG23 -0.86 -0.01 0.04 -0.04 0.93 0.05 1zubA9 ILE 701 HD13 -0.40 -0.03 -0.15 -0.04 0.88 0.26 1zubA9 ILE 702 H -0.04 0.40 0.35 -0.55 8.25 8.41 1zubA9 ILE 702 HA -0.09 0.28 1.15 -0.75 4.18 4.77 1zubA9 ILE 702 HB -0.02 -0.10 0.06 -0.04 1.89 1.79 1zubA9 ILE 702 HG12 -0.05 -0.05 -0.14 -0.04 1.49 1.20 1zubA9 ILE 702 HG13 -0.05 0.04 -0.09 -0.04 1.21 1.07 1zubA9 ILE 702 HG23 -0.05 -0.01 0.12 -0.04 0.93 0.95 1zubA9 ILE 702 HD13 -0.11 0.05 -0.25 -0.04 0.88 0.53 1zubA9 VAL 703 H 0.01 0.37 0.33 -0.55 8.24 8.39 1zubA9 VAL 703 HA 0.04 0.26 1.18 -0.75 4.13 4.85 1zubA9 VAL 703 HB 0.15 -0.11 0.06 -0.04 2.12 2.18 1zubA9 VAL 703 HG13 0.08 -0.01 -0.47 -0.04 0.97 0.52 1zubA9 VAL 703 HG23 0.39 0.02 -0.08 -0.04 0.95 1.24 1zubA9 SER 704 H 0.07 0.32 0.24 -0.55 8.46 8.55 1zubA9 SER 704 HA 0.16 0.15 0.75 -0.75 4.49 4.79 1zubA9 SER 704 HB2 0.06 0.06 -0.13 -0.04 3.95 3.89 1zubA9 SER 704 HB3 0.04 0.00 0.14 -0.04 3.93 4.07 1zubA9 ARG 705 H 0.09 0.39 0.13 -0.55 8.46 8.52 1zubA9 ARG 705 HA 0.03 0.25 0.79 -0.75 4.34 4.65 1zubA9 ARG 705 HB2 -0.01 -0.06 -0.11 -0.04 1.90 1.68 1zubA9 ARG 705 HB3 -0.14 0.07 0.10 -0.04 1.80 1.79 1zubA9 ARG 705 HG2 -0.01 0.02 0.09 -0.04 1.67 1.73 1zubA9 ARG 705 HG3 -0.02 -0.01 0.00 -0.04 1.67 1.60 1zubA9 ARG 705 HD2 -0.11 -0.00 0.05 -0.04 3.22 3.13 1zubA9 ARG 705 HD3 -0.06 0.02 0.02 -0.04 3.22 3.15