============================================================================= 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 0.900 163.935 3.966 5.149 -99.200 -91.000 TRP 5 1.040 172.897 8.103 -6.077 -99.200 -91.000 TRP6 5 1.020 174.857 6.962 -5.426 -99.200 -91.000 PHE 52 1.000 187.803 0.595 -3.473 -99.200 -91.000 HIS 67 0.900 170.358 1.575 -10.065 -99.200 -91.000 TRP 77 1.040 178.711 -2.581 5.993 -99.200 -91.000 TRP6 77 1.020 178.991 -3.331 3.776 -99.200 -91.000 TYR 91 0.840 187.746 -9.033 7.095 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zubA12 HIS 597 H 0.09 0.02 0.01 -0.55 8.41 7.99 1zubA12 HIS 597 HA -0.03 -0.06 0.23 -0.75 4.63 4.02 1zubA12 HIS 597 HB2 -0.04 -0.06 0.07 -0.04 3.26 3.19 1zubA12 HIS 597 HB3 -0.05 0.06 -0.02 -0.04 3.20 3.15 1zubA12 HIS 597 HD2 -0.03 0.01 0.03 -0.04 6.97 6.94 1zubA12 HIS 597 HE1 -0.03 -0.03 -0.03 -0.04 7.75 7.62 1zubA12 PRO 598 HA 0.01 0.11 0.47 -0.51 4.44 4.52 1zubA12 PRO 598 HB2 -0.02 0.10 0.05 -0.04 2.28 2.37 1zubA12 PRO 598 HB3 0.00 0.01 0.14 -0.04 2.02 2.12 1zubA12 PRO 598 HG2 -0.05 0.03 -0.02 -0.04 2.03 1.95 1zubA12 PRO 598 HG3 -0.01 0.02 0.05 -0.04 2.03 2.05 1zubA12 PRO 598 HD2 -0.02 0.07 0.16 -0.04 3.68 3.86 1zubA12 PRO 598 HD3 0.04 0.07 0.14 -0.04 3.65 3.86 1zubA12 VAL 599 H -0.02 0.14 0.25 -0.55 8.24 8.07 1zubA12 VAL 599 HA -0.16 0.21 1.06 -0.75 4.13 4.49 1zubA12 VAL 599 HB -0.00 0.04 0.17 -0.04 2.12 2.29 1zubA12 VAL 599 HG13 -0.32 -0.03 -0.09 -0.04 0.97 0.50 1zubA12 VAL 599 HG23 -0.11 0.06 0.19 -0.04 0.95 1.05 1zubA12 THR 600 H -0.34 0.27 0.31 -0.55 8.28 7.97 1zubA12 THR 600 HA -0.01 0.19 0.86 -0.75 4.39 4.67 1zubA12 THR 600 HB -0.05 0.02 -0.01 -0.04 4.32 4.23 1zubA12 THR 600 HG23 -0.03 0.02 -0.14 -0.04 1.22 1.02 1zubA12 TRP 601 H 0.18 0.23 0.17 -0.55 7.97 8.00 1zubA12 TRP 601 HA -0.02 0.17 1.04 -0.75 4.62 5.05 1zubA12 TRP 601 HB2 -0.02 -0.00 0.04 -0.04 3.23 3.21 1zubA12 TRP 601 HB3 -0.01 -0.02 -0.16 -0.04 3.23 2.99 1zubA12 TRP 601 HD1 -0.04 -0.00 -0.17 -0.04 7.22 6.97 1zubA12 TRP 601 HE1 -0.03 0.13 -0.13 -0.04 10.20 10.13 1zubA12 TRP 601 HE3 -0.01 -0.03 -0.43 -0.04 7.59 7.08 1zubA12 TRP 601 HZ2 0.03 0.27 -0.07 -0.04 7.44 7.62 1zubA12 TRP 601 HZ3 -0.01 -0.09 -0.12 -0.04 7.13 6.86 1zubA12 TRP 601 HH2 0.00 -0.07 -0.12 -0.04 7.19 6.96 1zubA12 GLN 602 H 0.12 0.95 0.41 -0.55 8.47 9.40 1zubA12 GLN 602 HA 0.08 0.19 0.97 -0.75 4.36 4.85 1zubA12 GLN 602 HB2 0.03 0.10 0.05 -0.04 2.15 2.28 1zubA12 GLN 602 HB3 0.02 -0.02 -0.03 -0.04 2.02 1.95 1zubA12 GLN 602 HG2 0.01 0.07 0.14 -0.04 2.40 2.59 1zubA12 GLN 602 HG3 -0.01 -0.01 -0.04 -0.04 2.39 2.29 1zubA12 GLN 602 HE21 -0.08 0.01 -0.12 -0.04 6.97 6.73 1zubA12 GLN 602 HE22 -0.14 -0.04 -0.08 -0.04 7.69 7.39 1zubA12 PRO 603 HA 0.06 0.08 0.66 -0.51 4.44 4.72 1zubA12 PRO 603 HB2 0.02 0.12 0.03 -0.04 2.28 2.42 1zubA12 PRO 603 HB3 0.03 0.01 0.09 -0.04 2.02 2.11 1zubA12 PRO 603 HG2 0.02 0.05 0.09 -0.04 2.03 2.16 1zubA12 PRO 603 HG3 0.03 0.02 0.07 -0.04 2.03 2.11 1zubA12 PRO 603 HD2 0.03 0.12 0.22 -0.04 3.68 4.01 1zubA12 PRO 603 HD3 0.05 0.17 0.26 -0.04 3.65 4.09 1zubA12 SER 604 H 0.04 0.72 0.28 -0.55 8.46 8.95 1zubA12 SER 604 HA 0.03 0.17 0.40 -0.75 4.49 4.33 1zubA12 SER 604 HB2 0.02 -0.06 0.20 -0.04 3.95 4.07 1zubA12 SER 604 HB3 0.03 0.04 0.06 -0.04 3.93 4.02 1zubA12 LYS 605 H 0.01 0.10 0.16 -0.55 8.42 8.15 1zubA12 LYS 605 HA 0.01 0.21 0.45 -0.75 4.32 4.23 1zubA12 LYS 605 HB2 0.01 0.08 0.03 -0.04 1.87 1.94 1zubA12 LYS 605 HB3 0.01 0.05 0.12 -0.04 1.79 1.93 1zubA12 LYS 605 HG2 0.01 -0.15 0.19 -0.04 1.46 1.46 1zubA12 LYS 605 HG3 0.01 0.06 0.02 -0.04 1.46 1.50 1zubA12 LYS 605 HD2 0.01 0.06 0.02 -0.04 1.69 1.73 1zubA12 LYS 605 HD3 0.01 0.01 0.05 -0.04 1.68 1.70 1zubA12 LYS 605 HE2 0.01 -0.05 0.02 -0.04 2.99 2.93 1zubA12 LYS 605 HE3 0.01 0.05 0.00 -0.04 2.99 3.00 1zubA12 GLU 606 H 0.01 -0.00 0.00 -0.55 8.60 8.06 1zubA12 GLU 606 HA 0.01 0.15 0.38 -0.75 4.29 4.08 1zubA12 GLU 606 HB2 0.01 -0.16 0.01 -0.04 2.09 1.91 1zubA12 GLU 606 HB3 0.01 0.10 0.02 -0.04 1.99 2.07 1zubA12 GLU 606 HG2 0.01 0.06 0.02 -0.04 2.34 2.39 1zubA12 GLU 606 HG3 0.01 -0.08 0.07 -0.04 2.34 2.30 1zubA12 GLY 607 H 0.01 -0.14 -0.62 -0.55 8.43 7.15 1zubA12 GLY 607 HA2 0.01 0.11 0.18 -0.51 4.01 3.80 1zubA12 GLY 607 HA3 0.01 0.22 0.62 -0.51 4.01 4.36 1zubA12 ASP 608 H 0.02 -0.25 0.04 -0.55 8.40 7.65 1zubA12 ASP 608 HA 0.01 0.30 0.88 -0.75 4.63 5.06 1zubA12 ASP 608 HB2 0.01 -0.05 -0.15 -0.04 2.71 2.47 1zubA12 ASP 608 HB3 0.01 -0.02 -0.09 -0.04 2.70 2.56 1zubA12 ARG 609 H 0.02 -0.22 0.19 -0.55 8.46 7.91 1zubA12 ARG 609 HA 0.02 0.30 0.92 -0.75 4.34 4.83 1zubA12 ARG 609 HB2 0.03 -0.03 0.05 -0.04 1.90 1.91 1zubA12 ARG 609 HB3 0.04 0.00 -0.02 -0.04 1.80 1.78 1zubA12 ARG 609 HG2 0.03 0.04 -0.01 -0.04 1.67 1.70 1zubA12 ARG 609 HG3 0.04 -0.16 0.10 -0.04 1.67 1.61 1zubA12 ARG 609 HD2 0.02 -0.04 -0.12 -0.04 3.22 3.05 1zubA12 ARG 609 HD3 0.03 0.06 -0.03 -0.04 3.22 3.24 1zubA12 LEU 610 H 0.05 0.12 0.15 -0.55 8.37 8.15 1zubA12 LEU 610 HA 0.09 0.19 0.91 -0.75 4.35 4.78 1zubA12 LEU 610 HB2 0.02 -0.02 -0.05 -0.04 1.64 1.55 1zubA12 LEU 610 HB3 0.07 -0.02 -0.01 -0.04 1.64 1.64 1zubA12 LEU 610 HG 0.00 0.03 -0.13 -0.04 1.64 1.50 1zubA12 LEU 610 HD13 0.21 0.04 -0.43 -0.04 0.93 0.71 1zubA12 LEU 610 HD23 0.04 0.04 -0.15 -0.04 0.89 0.78 1zubA12 ILE 611 H 0.13 0.76 0.24 -0.55 8.25 8.82 1zubA12 ILE 611 HA 0.20 0.21 1.11 -0.75 4.18 4.93 1zubA12 ILE 611 HB 0.03 0.07 0.06 -0.04 1.89 2.01 1zubA12 ILE 611 HG12 0.06 -0.09 -0.18 -0.04 1.49 1.24 1zubA12 ILE 611 HG13 0.03 -0.01 -0.03 -0.04 1.21 1.16 1zubA12 ILE 611 HG23 -0.00 -0.01 0.10 -0.04 0.93 0.98 1zubA12 ILE 611 HD13 0.07 0.03 -0.11 -0.04 0.88 0.83 1zubA12 GLY 612 H -0.03 0.24 0.31 -0.55 8.43 8.41 1zubA12 GLY 612 HA2 -0.38 0.18 1.07 -0.51 4.01 4.37 1zubA12 GLY 612 HA3 -1.54 0.08 0.38 -0.51 4.01 2.42 1zubA12 ARG 613 H -0.57 0.47 0.32 -0.55 8.46 8.13 1zubA12 ARG 613 HA -0.28 0.10 0.97 -0.75 4.34 4.38 1zubA12 ARG 613 HB2 -0.24 -0.00 0.20 -0.04 1.90 1.82 1zubA12 ARG 613 HB3 -0.18 0.02 -0.02 -0.04 1.80 1.57 1zubA12 ARG 613 HG2 -0.16 0.00 -0.14 -0.04 1.67 1.34 1zubA12 ARG 613 HG3 -0.18 -0.01 -0.07 -0.04 1.67 1.36 1zubA12 ARG 613 HD2 -0.12 0.01 -0.06 -0.04 3.22 3.01 1zubA12 ARG 613 HD3 -0.10 -0.01 -0.07 -0.04 3.22 3.00 1zubA12 VAL 614 H -0.24 0.60 0.34 -0.55 8.24 8.38 1zubA12 VAL 614 HA -0.19 0.25 1.00 -0.75 4.13 4.43 1zubA12 VAL 614 HB -0.16 0.04 0.14 -0.04 2.12 2.10 1zubA12 VAL 614 HG13 -0.06 -0.00 -0.18 -0.04 0.97 0.68 1zubA12 VAL 614 HG23 -0.18 0.00 -0.22 -0.04 0.95 0.51 1zubA12 ILE 615 H -0.10 0.36 0.08 -0.55 8.25 8.05 1zubA12 ILE 615 HA -0.10 0.18 1.10 -0.75 4.18 4.61 1zubA12 ILE 615 HB 0.02 0.10 0.09 -0.04 1.89 2.06 1zubA12 ILE 615 HG12 -0.08 0.12 -0.05 -0.04 1.49 1.44 1zubA12 ILE 615 HG13 -0.02 0.01 -0.06 -0.04 1.21 1.10 1zubA12 ILE 615 HG23 0.04 0.03 0.00 -0.04 0.93 0.96 1zubA12 ILE 615 HD13 -0.10 -0.03 -0.35 -0.04 0.88 0.36 1zubA12 LEU 616 H -0.12 0.51 0.22 -0.55 8.37 8.44 1zubA12 LEU 616 HA -0.05 0.20 0.89 -0.75 4.35 4.64 1zubA12 LEU 616 HB2 -0.17 -0.01 -0.12 -0.04 1.64 1.30 1zubA12 LEU 616 HB3 -0.10 -0.01 -0.17 -0.04 1.64 1.32 1zubA12 LEU 616 HG -0.06 0.13 -0.29 -0.04 1.64 1.38 1zubA12 LEU 616 HD13 -0.08 -0.04 -0.17 -0.04 0.93 0.60 1zubA12 LEU 616 HD23 -0.02 -0.06 -0.24 -0.04 0.89 0.53 1zubA12 ASN 617 H -0.03 0.19 0.17 -0.55 8.53 8.31 1zubA12 ASN 617 HA -0.03 0.16 0.94 -0.75 4.76 5.08 1zubA12 ASN 617 HB2 -0.03 0.00 0.12 -0.04 2.88 2.93 1zubA12 ASN 617 HB3 -0.03 -0.04 0.16 -0.04 2.79 2.84 1zubA12 ASN 617 HD21 -0.05 0.25 0.17 -0.04 7.03 7.36 1zubA12 ASN 617 HD22 -0.08 -0.05 -0.00 -0.04 7.74 7.56 1zubA12 LYS 618 H -0.01 0.27 0.10 -0.55 8.42 8.23 1zubA12 LYS 618 HA 0.01 0.25 1.03 -0.75 4.32 4.85 1zubA12 LYS 618 HB2 0.02 0.11 0.07 -0.04 1.87 2.02 1zubA12 LYS 618 HB3 0.02 0.12 0.19 -0.04 1.79 2.08 1zubA12 LYS 618 HG2 0.04 -0.20 -0.47 -0.04 1.46 0.79 1zubA12 LYS 618 HG3 0.01 -0.19 -0.23 -0.04 1.46 1.01 1zubA12 LYS 618 HD2 0.06 -0.04 -0.07 -0.04 1.69 1.61 1zubA12 LYS 618 HD3 0.04 0.31 0.02 -0.04 1.68 2.01 1zubA12 LYS 618 HE2 0.07 -0.31 -0.05 -0.04 2.99 2.67 1zubA12 LYS 618 HE3 0.11 -0.13 0.06 -0.04 2.99 2.99 1zubA12 ARG 619 H -0.01 0.14 0.22 -0.55 8.46 8.26 1zubA12 ARG 619 HA -0.00 0.15 0.56 -0.75 4.34 4.29 1zubA12 ARG 619 HB2 -0.01 0.05 0.24 -0.04 1.90 2.14 1zubA12 ARG 619 HB3 -0.01 0.02 0.08 -0.04 1.80 1.85 1zubA12 ARG 619 HG2 0.00 0.05 0.05 -0.04 1.67 1.74 1zubA12 ARG 619 HG3 -0.00 -0.02 0.08 -0.04 1.67 1.69 1zubA12 ARG 619 HD2 0.00 -0.02 0.04 -0.04 3.22 3.20 1zubA12 ARG 619 HD3 0.00 0.00 0.10 -0.04 3.22 3.28 1zubA12 THR 620 H -0.02 0.00 -0.23 -0.55 8.28 7.49 1zubA12 THR 620 HA -0.02 0.04 0.36 -0.75 4.39 4.02 1zubA12 THR 620 HB -0.02 0.05 0.07 -0.04 4.32 4.38 1zubA12 THR 620 HG23 -0.04 -0.01 0.05 -0.04 1.22 1.18 1zubA12 THR 621 H -0.00 0.07 -0.82 -0.55 8.28 6.97 1zubA12 THR 621 HA 0.00 0.04 0.32 -0.75 4.39 4.00 1zubA12 THR 621 HB -0.00 0.11 0.03 -0.04 4.32 4.41 1zubA12 THR 621 HG23 0.00 -0.07 0.12 -0.04 1.22 1.22 1zubA12 MET 622 H 0.00 0.06 0.03 -0.55 8.47 8.02 1zubA12 MET 622 HA 0.00 0.28 0.80 -0.75 4.52 4.84 1zubA12 MET 622 HB2 0.01 -0.08 -0.09 -0.04 2.15 1.95 1zubA12 MET 622 HB3 0.01 -0.19 -0.01 -0.04 2.03 1.80 1zubA12 MET 622 HG2 0.01 -0.05 0.01 -0.04 2.63 2.56 1zubA12 MET 622 HG3 0.01 0.16 0.07 -0.04 2.56 2.75 1zubA12 MET 622 HE3 0.01 -0.07 -0.23 -0.04 2.10 1.77 1zubA12 PRO 623 HA 0.00 0.18 0.42 -0.51 4.44 4.53 1zubA12 PRO 623 HB2 0.01 0.02 -0.05 -0.04 2.28 2.22 1zubA12 PRO 623 HB3 0.00 0.06 0.08 -0.04 2.02 2.13 1zubA12 PRO 623 HG2 0.01 0.06 0.08 -0.04 2.03 2.13 1zubA12 PRO 623 HG3 0.01 0.09 0.07 -0.04 2.03 2.15 1zubA12 PRO 623 HD2 0.01 0.04 0.19 -0.04 3.68 3.87 1zubA12 PRO 623 HD3 0.01 0.17 0.24 -0.04 3.65 4.03 1zubA12 LYS 624 H 0.00 0.02 -0.22 -0.55 8.42 7.68 1zubA12 LYS 624 HA 0.00 0.17 0.51 -0.75 4.32 4.25 1zubA12 LYS 624 HB2 0.00 0.03 -0.02 -0.04 1.87 1.84 1zubA12 LYS 624 HB3 0.01 0.06 0.03 -0.04 1.79 1.84 1zubA12 LYS 624 HG2 0.01 -0.22 -0.03 -0.04 1.46 1.17 1zubA12 LYS 624 HG3 0.01 -0.05 -0.09 -0.04 1.46 1.28 1zubA12 LYS 624 HD2 0.01 0.12 -0.08 -0.04 1.69 1.69 1zubA12 LYS 624 HD3 0.01 -0.09 -0.16 -0.04 1.68 1.40 1zubA12 LYS 624 HE2 0.01 -0.01 -0.07 -0.04 2.99 2.87 1zubA12 LYS 624 HE3 0.01 0.08 -0.04 -0.04 2.99 2.99 1zubA12 GLU 625 H 0.00 -0.05 -0.33 -0.55 8.60 7.68 1zubA12 GLU 625 HA 0.00 0.17 0.32 -0.75 4.29 4.03 1zubA12 GLU 625 HB2 0.00 0.01 -0.03 -0.04 2.09 2.04 1zubA12 GLU 625 HB3 0.00 0.24 0.19 -0.04 1.99 2.39 1zubA12 GLU 625 HG2 0.00 0.15 -0.26 -0.04 2.34 2.19 1zubA12 GLU 625 HG3 0.01 -0.25 -0.22 -0.04 2.34 1.83 1zubA12 SER 626 H 0.01 -0.04 0.08 -0.55 8.46 7.96 1zubA12 SER 626 HA 0.01 0.01 0.48 -0.75 4.49 4.23 1zubA12 SER 626 HB2 0.01 0.04 -0.07 -0.04 3.95 3.88 1zubA12 SER 626 HB3 0.00 0.26 0.12 -0.04 3.93 4.27 1zubA12 GLY 627 H 0.01 0.07 0.08 -0.55 8.43 8.05 1zubA12 GLY 627 HA2 0.01 0.04 0.33 -0.51 4.01 3.87 1zubA12 GLY 627 HA3 0.01 0.02 0.51 -0.51 4.01 4.04 1zubA12 ALA 628 H 0.02 0.22 0.05 -0.55 8.40 8.14 1zubA12 ALA 628 HA 0.02 0.15 0.42 -0.75 4.34 4.17 1zubA12 ALA 628 HB3 0.02 0.00 -0.05 -0.04 1.41 1.34 1zubA12 LEU 629 H 0.03 -0.07 0.05 -0.55 8.37 7.83 1zubA12 LEU 629 HA 0.04 0.39 1.01 -0.75 4.35 5.03 1zubA12 LEU 629 HB2 0.08 -0.33 0.23 -0.04 1.64 1.58 1zubA12 LEU 629 HB3 0.08 0.16 0.08 -0.04 1.64 1.92 1zubA12 LEU 629 HG 0.07 0.05 -0.01 -0.04 1.64 1.71 1zubA12 LEU 629 HD13 0.03 0.04 -0.28 -0.04 0.93 0.68 1zubA12 LEU 629 HD23 0.05 -0.03 0.01 -0.04 0.89 0.88 1zubA12 LEU 630 H 0.05 -0.09 0.19 -0.55 8.37 7.98 1zubA12 LEU 630 HA 0.01 0.44 0.92 -0.75 4.35 4.97 1zubA12 LEU 630 HB2 -0.01 -0.09 -0.10 -0.04 1.64 1.40 1zubA12 LEU 630 HB3 -0.01 0.15 -0.25 -0.04 1.64 1.50 1zubA12 LEU 630 HG 0.08 -0.22 0.13 -0.04 1.64 1.59 1zubA12 LEU 630 HD13 -0.05 0.01 -0.12 -0.04 0.93 0.73 1zubA12 LEU 630 HD23 0.10 0.01 -0.23 -0.04 0.89 0.73 1zubA12 GLY 631 H 0.05 -0.02 0.27 -0.55 8.43 8.18 1zubA12 GLY 631 HA2 0.03 0.09 0.35 -0.51 4.01 3.97 1zubA12 GLY 631 HA3 0.02 -0.11 0.63 -0.51 4.01 4.03 1zubA12 LEU 632 H 0.07 0.00 0.25 -0.55 8.37 8.15 1zubA12 LEU 632 HA 0.06 0.11 0.72 -0.75 4.35 4.48 1zubA12 LEU 632 HB2 0.08 0.12 0.01 -0.04 1.64 1.81 1zubA12 LEU 632 HB3 0.05 0.07 -0.32 -0.04 1.64 1.40 1zubA12 LEU 632 HG 0.07 0.07 -0.25 -0.04 1.64 1.49 1zubA12 LEU 632 HD13 0.03 -0.07 -0.16 -0.04 0.93 0.69 1zubA12 LEU 632 HD23 0.23 0.02 -0.50 -0.04 0.89 0.60 1zubA12 LYS 633 H 0.08 0.90 0.36 -0.55 8.42 9.21 1zubA12 LYS 633 HA 0.11 0.17 0.96 -0.75 4.32 4.80 1zubA12 LYS 633 HB2 0.06 -0.00 0.01 -0.04 1.87 1.89 1zubA12 LYS 633 HB3 0.06 -0.12 0.15 -0.04 1.79 1.83 1zubA12 LYS 633 HG2 0.05 0.01 -0.08 -0.04 1.46 1.40 1zubA12 LYS 633 HG3 0.05 0.03 0.11 -0.04 1.46 1.61 1zubA12 LYS 633 HD2 0.04 -0.04 -0.04 -0.04 1.69 1.61 1zubA12 LYS 633 HD3 0.03 0.02 -0.04 -0.04 1.68 1.64 1zubA12 LYS 633 HE2 0.02 0.04 0.01 -0.04 2.99 3.02 1zubA12 LYS 633 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.96 1zubA12 VAL 634 H 0.11 0.23 0.19 -0.55 8.24 8.21 1zubA12 VAL 634 HA 0.14 0.20 0.98 -0.75 4.13 4.70 1zubA12 VAL 634 HB 0.09 0.01 -0.05 -0.04 2.12 2.14 1zubA12 VAL 634 HG13 0.03 -0.04 -0.30 -0.04 0.97 0.62 1zubA12 VAL 634 HG23 0.42 0.02 -0.31 -0.04 0.95 1.04 1zubA12 VAL 635 H 0.13 0.49 0.28 -0.55 8.24 8.60 1zubA12 VAL 635 HA 0.06 0.15 0.99 -0.75 4.13 4.59 1zubA12 VAL 635 HB 0.11 0.12 0.11 -0.04 2.12 2.42 1zubA12 VAL 635 HG13 0.07 0.01 -0.19 -0.04 0.97 0.82 1zubA12 VAL 635 HG23 0.06 0.01 -0.04 -0.04 0.95 0.93 1zubA12 GLY 636 H 0.03 0.18 0.16 -0.55 8.43 8.25 1zubA12 GLY 636 HA2 0.02 0.43 1.07 -0.51 4.01 5.01 1zubA12 GLY 636 HA3 -0.10 -0.01 0.26 -0.51 4.01 3.65 1zubA12 GLY 637 H -0.02 0.42 0.15 -0.55 8.43 8.44 1zubA12 GLY 637 HA2 -0.04 0.04 0.42 -0.51 4.01 3.92 1zubA12 GLY 637 HA3 -0.08 -0.12 0.68 -0.51 4.01 3.98 1zubA12 LYS 638 H 0.06 0.02 0.09 -0.55 8.42 8.04 1zubA12 LYS 638 HA -0.02 0.23 0.89 -0.75 4.32 4.66 1zubA12 LYS 638 HB2 0.16 -0.05 -0.01 -0.04 1.87 1.92 1zubA12 LYS 638 HB3 -0.18 0.07 -0.12 -0.04 1.79 1.53 1zubA12 LYS 638 HG2 -0.01 0.11 -0.57 -0.04 1.46 0.96 1zubA12 LYS 638 HG3 0.10 0.04 -0.32 -0.04 1.46 1.24 1zubA12 LYS 638 HD2 -0.23 -0.01 -0.12 -0.04 1.69 1.28 1zubA12 LYS 638 HD3 -0.23 0.02 -0.10 -0.04 1.68 1.33 1zubA12 LYS 638 HE2 -0.03 0.03 -0.14 -0.04 2.99 2.81 1zubA12 LYS 638 HE3 -0.05 -0.02 -0.09 -0.04 2.99 2.79 1zubA12 MET 639 H -0.01 0.20 -0.03 -0.55 8.47 8.07 1zubA12 MET 639 HA 0.02 -0.02 0.18 -0.75 4.52 3.94 1zubA12 MET 639 HB2 -0.01 -0.03 0.03 -0.04 2.15 2.10 1zubA12 MET 639 HB3 -0.01 0.02 0.11 -0.04 2.03 2.10 1zubA12 MET 639 HG2 -0.00 0.05 -0.11 -0.04 2.63 2.53 1zubA12 MET 639 HG3 0.01 -0.02 -0.16 -0.04 2.56 2.35 1zubA12 MET 639 HE3 0.00 -0.02 -0.23 -0.04 2.10 1.81 1zubA12 THR 640 H 0.05 0.36 0.29 -0.55 8.28 8.43 1zubA12 THR 640 HA 0.03 0.16 0.47 -0.75 4.39 4.30 1zubA12 THR 640 HB 0.10 -0.08 0.21 -0.04 4.32 4.51 1zubA12 THR 640 HG23 0.23 0.09 0.10 -0.04 1.22 1.60 1zubA12 ASP 641 H 0.04 0.18 0.16 -0.55 8.40 8.23 1zubA12 ASP 641 HA 0.01 0.15 0.35 -0.75 4.63 4.39 1zubA12 ASP 641 HB2 0.03 -0.04 0.10 -0.04 2.71 2.75 1zubA12 ASP 641 HB3 0.02 0.05 0.06 -0.04 2.70 2.79 1zubA12 LEU 642 H 0.04 -0.09 -0.42 -0.55 8.37 7.35 1zubA12 LEU 642 HA 0.02 0.19 0.59 -0.75 4.35 4.39 1zubA12 LEU 642 HB2 0.03 -0.11 0.01 -0.04 1.64 1.53 1zubA12 LEU 642 HB3 0.02 0.07 0.02 -0.04 1.64 1.71 1zubA12 LEU 642 HG 0.04 -0.12 0.02 -0.04 1.64 1.54 1zubA12 LEU 642 HD13 0.04 0.01 0.00 -0.04 0.93 0.94 1zubA12 LEU 642 HD23 0.02 0.04 -0.05 -0.04 0.89 0.85 1zubA12 GLY 643 H 0.03 -0.10 -0.12 -0.55 8.43 7.69 1zubA12 GLY 643 HA2 0.01 0.09 0.18 -0.51 4.01 3.78 1zubA12 GLY 643 HA3 0.01 0.25 0.88 -0.51 4.01 4.64 1zubA12 ARG 644 H 0.03 -0.09 0.13 -0.55 8.46 7.98 1zubA12 ARG 644 HA 0.02 0.24 0.96 -0.75 4.34 4.81 1zubA12 ARG 644 HB2 0.03 -0.07 0.05 -0.04 1.90 1.87 1zubA12 ARG 644 HB3 0.03 0.04 -0.02 -0.04 1.80 1.81 1zubA12 ARG 644 HG2 0.02 0.05 -0.04 -0.04 1.67 1.66 1zubA12 ARG 644 HG3 0.02 0.03 -0.28 -0.04 1.67 1.39 1zubA12 ARG 644 HD2 0.02 -0.01 -0.08 -0.04 3.22 3.11 1zubA12 ARG 644 HD3 0.02 -0.02 -0.04 -0.04 3.22 3.14 1zubA12 LEU 645 H 0.02 0.13 0.16 -0.55 8.37 8.13 1zubA12 LEU 645 HA 0.05 0.18 0.49 -0.75 4.35 4.32 1zubA12 LEU 645 HB2 -0.00 -0.04 -0.21 -0.04 1.64 1.35 1zubA12 LEU 645 HB3 -0.00 0.07 0.03 -0.04 1.64 1.70 1zubA12 LEU 645 HG 0.00 0.06 -0.18 -0.04 1.64 1.48 1zubA12 LEU 645 HD13 -0.03 -0.01 -0.23 -0.04 0.93 0.63 1zubA12 LEU 645 HD23 0.00 -0.02 -0.46 -0.04 0.89 0.37 1zubA12 GLY 646 H 0.11 0.01 0.22 -0.55 8.43 8.22 1zubA12 GLY 646 HA2 0.03 0.17 0.50 -0.51 4.01 4.21 1zubA12 GLY 646 HA3 0.05 0.07 0.28 -0.51 4.01 3.90 1zubA12 ALA 647 H -0.03 0.27 0.12 -0.55 8.40 8.22 1zubA12 ALA 647 HA 0.11 0.44 1.13 -0.75 4.34 5.26 1zubA12 ALA 647 HB3 0.07 0.04 -0.03 -0.04 1.41 1.45 1zubA12 PHE 648 H 0.23 0.67 0.39 -0.55 8.34 9.08 1zubA12 PHE 648 HA 0.08 0.45 1.08 -0.75 4.62 5.47 1zubA12 PHE 648 HB2 0.03 -0.02 0.04 -0.04 3.15 3.17 1zubA12 PHE 648 HB3 0.04 0.04 -0.11 -0.04 3.06 2.99 1zubA12 PHE 648 HD2 0.03 0.02 -0.28 -0.04 7.28 7.01 1zubA12 PHE 648 HE2 0.02 0.03 -0.07 -0.04 7.38 7.32 1zubA12 PHE 648 HZ 0.02 -0.05 -0.02 -0.04 7.32 7.23 1zubA12 ILE 649 H 0.13 0.54 0.19 -0.55 8.25 8.55 1zubA12 ILE 649 HA 0.15 0.18 0.76 -0.75 4.18 4.51 1zubA12 ILE 649 HB 0.10 -0.07 0.15 -0.04 1.89 2.03 1zubA12 ILE 649 HG12 0.15 -0.01 -0.21 -0.04 1.49 1.37 1zubA12 ILE 649 HG13 0.13 -0.02 -0.09 -0.04 1.21 1.18 1zubA12 ILE 649 HG23 0.09 -0.01 -0.34 -0.04 0.93 0.63 1zubA12 ILE 649 HD13 0.08 0.01 -0.18 -0.04 0.88 0.75 1zubA12 THR 650 H 0.11 0.53 0.32 -0.55 8.28 8.69 1zubA12 THR 650 HA 0.08 0.12 0.52 -0.75 4.39 4.35 1zubA12 THR 650 HB 0.05 0.01 -0.01 -0.04 4.32 4.33 1zubA12 THR 650 HG23 0.06 0.01 -0.10 -0.04 1.22 1.15 1zubA12 LYS 651 H 0.07 0.27 0.13 -0.55 8.42 8.35 1zubA12 LYS 651 HA 0.04 0.11 0.46 -0.75 4.32 4.18 1zubA12 LYS 651 HB2 0.03 0.02 0.07 -0.04 1.87 1.95 1zubA12 LYS 651 HB3 0.03 0.24 -0.15 -0.04 1.79 1.87 1zubA12 LYS 651 HG2 0.05 -0.14 -0.07 -0.04 1.46 1.25 1zubA12 LYS 651 HG3 0.04 -0.04 -0.28 -0.04 1.46 1.13 1zubA12 LYS 651 HD2 0.03 0.07 -0.14 -0.04 1.69 1.61 1zubA12 LYS 651 HD3 0.03 -0.02 -0.11 -0.04 1.68 1.55 1zubA12 LYS 651 HE2 0.02 -0.02 -0.10 -0.04 2.99 2.85 1zubA12 LYS 651 HE3 0.02 0.01 -0.09 -0.04 2.99 2.89 1zubA12 VAL 652 H 0.03 0.28 0.16 -0.55 8.24 8.15 1zubA12 VAL 652 HA 0.04 0.10 1.03 -0.75 4.13 4.53 1zubA12 VAL 652 HB 0.00 0.05 -0.14 -0.04 2.12 2.00 1zubA12 VAL 652 HG13 0.03 0.08 -0.19 -0.04 0.97 0.85 1zubA12 VAL 652 HG23 0.02 0.03 0.02 -0.04 0.95 0.97 1zubA12 LYS 653 H 0.02 0.39 0.07 -0.55 8.42 8.35 1zubA12 LYS 653 HA 0.01 0.12 0.57 -0.75 4.32 4.27 1zubA12 LYS 653 HB2 0.02 -0.08 0.10 -0.04 1.87 1.86 1zubA12 LYS 653 HB3 0.01 0.00 -0.03 -0.04 1.79 1.73 1zubA12 LYS 653 HG2 0.02 0.01 -0.12 -0.04 1.46 1.33 1zubA12 LYS 653 HG3 0.02 -0.04 -0.09 -0.04 1.46 1.30 1zubA12 LYS 653 HD2 0.01 0.03 -0.07 -0.04 1.69 1.62 1zubA12 LYS 653 HD3 0.01 0.03 -0.09 -0.04 1.68 1.58 1zubA12 LYS 653 HE2 0.01 0.06 -0.01 -0.04 2.99 3.01 1zubA12 LYS 653 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.91 1zubA12 LYS 654 H 0.00 0.24 0.22 -0.55 8.42 8.32 1zubA12 LYS 654 HA -0.01 0.02 0.39 -0.75 4.32 3.96 1zubA12 LYS 654 HB2 -0.00 0.03 0.20 -0.04 1.87 2.06 1zubA12 LYS 654 HB3 -0.00 0.01 0.21 -0.04 1.79 1.97 1zubA12 LYS 654 HG2 -0.01 0.02 -0.01 -0.04 1.46 1.42 1zubA12 LYS 654 HG3 -0.02 0.00 0.01 -0.04 1.46 1.42 1zubA12 LYS 654 HD2 -0.02 0.00 0.02 -0.04 1.69 1.65 1zubA12 LYS 654 HD3 -0.01 -0.01 0.05 -0.04 1.68 1.68 1zubA12 LYS 654 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.95 1zubA12 LYS 654 HE3 -0.01 0.01 0.01 -0.04 2.99 2.95 1zubA12 GLY 655 H -0.01 0.16 0.31 -0.55 8.43 8.35 1zubA12 GLY 655 HA2 0.00 0.04 0.36 -0.51 4.01 3.91 1zubA12 GLY 655 HA3 0.00 0.19 0.88 -0.51 4.01 4.58 1zubA12 SER 656 H 0.01 0.59 0.07 -0.55 8.46 8.58 1zubA12 SER 656 HA 0.01 0.10 0.48 -0.75 4.49 4.33 1zubA12 SER 656 HB2 0.01 0.10 0.30 -0.04 3.95 4.32 1zubA12 SER 656 HB3 0.01 0.08 0.37 -0.04 3.93 4.35 1zubA12 LEU 657 H 0.01 0.34 0.32 -0.55 8.37 8.49 1zubA12 LEU 657 HA 0.01 0.12 0.52 -0.75 4.35 4.24 1zubA12 LEU 657 HB2 -0.00 0.24 0.34 -0.04 1.64 2.18 1zubA12 LEU 657 HB3 -0.01 -0.07 0.10 -0.04 1.64 1.62 1zubA12 LEU 657 HG 0.00 -0.04 0.08 -0.04 1.64 1.64 1zubA12 LEU 657 HD13 -0.00 0.03 -0.00 -0.04 0.93 0.91 1zubA12 LEU 657 HD23 -0.01 -0.00 0.06 -0.04 0.89 0.90 1zubA12 ALA 658 H 0.01 0.33 -0.19 -0.55 8.40 8.00 1zubA12 ALA 658 HA -0.00 0.09 0.20 -0.75 4.34 3.87 1zubA12 ALA 658 HB3 0.01 0.05 -0.28 -0.04 1.41 1.15 1zubA12 ASP 659 H 0.01 0.14 -0.77 -0.55 8.40 7.24 1zubA12 ASP 659 HA -0.03 0.03 0.62 -0.75 4.63 4.49 1zubA12 ASP 659 HB2 -0.01 0.01 0.05 -0.04 2.71 2.73 1zubA12 ASP 659 HB3 -0.02 0.07 0.01 -0.04 2.70 2.72 1zubA12 VAL 660 H 0.02 0.39 0.08 -0.55 8.24 8.18 1zubA12 VAL 660 HA 0.11 0.10 0.55 -0.75 4.13 4.13 1zubA12 VAL 660 HB 0.05 0.03 -0.03 -0.04 2.12 2.13 1zubA12 VAL 660 HG13 0.04 -0.00 0.01 -0.04 0.97 0.97 1zubA12 VAL 660 HG23 0.02 0.03 0.11 -0.04 0.95 1.07 1zubA12 VAL 661 H 0.04 0.55 0.20 -0.55 8.24 8.48 1zubA12 VAL 661 HA 0.05 0.13 0.61 -0.75 4.13 4.16 1zubA12 VAL 661 HB 0.01 -0.11 0.13 -0.04 2.12 2.11 1zubA12 VAL 661 HG13 -0.01 -0.02 -0.15 -0.04 0.97 0.76 1zubA12 VAL 661 HG23 0.01 0.00 0.06 -0.04 0.95 0.98 1zubA12 GLY 662 H 0.04 0.10 -0.20 -0.55 8.43 7.83 1zubA12 GLY 662 HA2 0.03 0.04 0.46 -0.51 4.01 4.03 1zubA12 GLY 662 HA3 0.04 -0.08 0.20 -0.51 4.01 3.66 1zubA12 HIS 663 H 0.11 0.18 -0.16 -0.55 8.41 7.99 1zubA12 HIS 663 HA 0.06 0.14 0.41 -0.75 4.63 4.50 1zubA12 HIS 663 HB2 0.12 0.07 -0.56 -0.04 3.26 2.85 1zubA12 HIS 663 HB3 0.21 -0.01 0.26 -0.04 3.20 3.61 1zubA12 HIS 663 HD2 0.05 0.11 0.06 -0.04 6.97 7.14 1zubA12 HIS 663 HE1 -0.01 -0.07 -0.04 -0.04 7.75 7.60 1zubA12 LEU 664 H 0.03 0.14 0.06 -0.55 8.37 8.05 1zubA12 LEU 664 HA 0.09 0.22 0.70 -0.75 4.35 4.61 1zubA12 LEU 664 HB2 0.09 -0.08 -0.03 -0.04 1.64 1.58 1zubA12 LEU 664 HB3 0.19 0.11 -0.16 -0.04 1.64 1.73 1zubA12 LEU 664 HG 0.07 -0.06 -0.25 -0.04 1.64 1.37 1zubA12 LEU 664 HD13 0.11 0.12 -0.50 -0.04 0.93 0.61 1zubA12 LEU 664 HD23 0.04 -0.01 -0.35 -0.04 0.89 0.53 1zubA12 ARG 665 H 0.05 0.20 0.09 -0.55 8.46 8.24 1zubA12 ARG 665 HA 0.01 0.13 0.73 -0.75 4.34 4.46 1zubA12 ARG 665 HB2 0.01 0.02 -0.08 -0.04 1.90 1.80 1zubA12 ARG 665 HB3 0.01 0.04 0.02 -0.04 1.80 1.83 1zubA12 ARG 665 HG2 -0.02 -0.00 -0.05 -0.04 1.67 1.55 1zubA12 ARG 665 HG3 -0.03 0.23 -0.43 -0.04 1.67 1.40 1zubA12 ARG 665 HD2 -0.04 0.05 -0.27 -0.04 3.22 2.92 1zubA12 ARG 665 HD3 -0.02 -0.02 -0.16 -0.04 3.22 2.97 1zubA12 ALA 666 H 0.03 0.10 0.04 -0.55 8.40 8.03 1zubA12 ALA 666 HA 0.08 -0.01 0.22 -0.75 4.34 3.88 1zubA12 ALA 666 HB3 0.05 -0.00 -0.15 -0.04 1.41 1.27 1zubA12 GLY 667 H 0.13 0.31 0.37 -0.55 8.43 8.69 1zubA12 GLY 667 HA2 0.21 -0.01 0.34 -0.51 4.01 4.04 1zubA12 GLY 667 HA3 0.11 0.20 0.88 -0.51 4.01 4.70 1zubA12 ASP 668 H 0.09 0.34 0.11 -0.55 8.40 8.39 1zubA12 ASP 668 HA 0.03 0.14 0.47 -0.75 4.63 4.52 1zubA12 ASP 668 HB2 0.07 0.04 0.13 -0.04 2.71 2.90 1zubA12 ASP 668 HB3 0.05 -0.04 -0.08 -0.04 2.70 2.59 1zubA12 GLU 669 H -0.10 0.20 0.23 -0.55 8.60 8.39 1zubA12 GLU 669 HA -0.77 0.42 1.15 -0.75 4.29 4.34 1zubA12 GLU 669 HB2 -0.71 0.08 0.12 -0.04 2.09 1.53 1zubA12 GLU 669 HB3 -0.22 -0.02 0.31 -0.04 1.99 2.02 1zubA12 GLU 669 HG2 -0.29 -0.08 -0.21 -0.04 2.34 1.71 1zubA12 GLU 669 HG3 -1.08 0.05 -0.02 -0.04 2.34 1.24 1zubA12 VAL 670 H -0.13 0.44 0.14 -0.55 8.24 8.14 1zubA12 VAL 670 HA 0.01 0.30 0.97 -0.75 4.13 4.65 1zubA12 VAL 670 HB 0.22 -0.09 0.09 -0.04 2.12 2.30 1zubA12 VAL 670 HG13 0.16 -0.02 -0.02 -0.04 0.97 1.04 1zubA12 VAL 670 HG23 0.07 -0.02 -0.22 -0.04 0.95 0.75 1zubA12 LEU 671 H -0.00 0.35 0.28 -0.55 8.37 8.45 1zubA12 LEU 671 HA 0.02 0.03 0.63 -0.75 4.35 4.27 1zubA12 LEU 671 HB2 0.01 0.04 0.02 -0.04 1.64 1.66 1zubA12 LEU 671 HB3 0.01 -0.02 0.18 -0.04 1.64 1.78 1zubA12 LEU 671 HG -0.02 0.11 0.07 -0.04 1.64 1.76 1zubA12 LEU 671 HD13 0.01 0.00 -0.03 -0.04 0.93 0.87 1zubA12 LEU 671 HD23 -0.03 -0.02 -0.08 -0.04 0.89 0.72 1zubA12 GLU 672 H 0.05 0.25 -0.23 -0.55 8.60 8.13 1zubA12 GLU 672 HA 0.08 0.41 0.93 -0.75 4.29 4.96 1zubA12 GLU 672 HB2 -0.01 -0.15 0.13 -0.04 2.09 2.02 1zubA12 GLU 672 HB3 0.00 -0.00 -0.06 -0.04 1.99 1.89 1zubA12 GLU 672 HG2 0.01 0.06 -0.18 -0.04 2.34 2.20 1zubA12 GLU 672 HG3 0.02 0.15 -0.49 -0.04 2.34 1.98 1zubA12 TRP 673 H 0.20 0.51 0.12 -0.55 7.97 8.26 1zubA12 TRP 673 HA -0.01 0.12 0.96 -0.75 4.62 4.94 1zubA12 TRP 673 HB2 0.00 -0.01 -0.16 -0.04 3.23 3.01 1zubA12 TRP 673 HB3 0.01 0.03 0.04 -0.04 3.23 3.26 1zubA12 TRP 673 HD1 0.01 0.10 -0.41 -0.04 7.22 6.89 1zubA12 TRP 673 HE1 0.02 0.11 -0.09 -0.04 10.20 10.19 1zubA12 TRP 673 HE3 0.00 0.03 -0.12 -0.04 7.59 7.46 1zubA12 TRP 673 HZ2 0.02 0.03 -0.08 -0.04 7.44 7.36 1zubA12 TRP 673 HZ3 0.02 -0.05 -0.16 -0.04 7.13 6.90 1zubA12 TRP 673 HH2 0.03 -0.03 -0.11 -0.04 7.19 7.04 1zubA12 ASN 674 H -0.23 0.43 0.14 -0.55 8.53 8.33 1zubA12 ASN 674 HA -0.06 -0.18 0.44 -0.75 4.76 4.21 1zubA12 ASN 674 HB2 0.21 -0.06 -0.14 -0.04 2.88 2.84 1zubA12 ASN 674 HB3 0.18 0.23 0.24 -0.04 2.79 3.41 1zubA12 ASN 674 HD21 0.05 0.02 0.07 -0.04 7.03 7.12 1zubA12 ASN 674 HD22 0.08 0.02 0.08 -0.04 7.74 7.88 1zubA12 GLY 675 H -0.03 0.31 -0.05 -0.55 8.43 8.12 1zubA12 GLY 675 HA2 -0.01 -0.02 0.21 -0.51 4.01 3.68 1zubA12 GLY 675 HA3 -0.00 0.10 0.39 -0.51 4.01 3.99 1zubA12 LYS 676 H 0.07 0.03 -0.64 -0.55 8.42 7.33 1zubA12 LYS 676 HA 0.04 0.25 0.87 -0.75 4.32 4.73 1zubA12 LYS 676 HB2 0.05 0.02 -0.01 -0.04 1.87 1.90 1zubA12 LYS 676 HB3 0.10 0.19 -0.04 -0.04 1.79 2.00 1zubA12 LYS 676 HG2 0.10 -0.05 -0.13 -0.04 1.46 1.34 1zubA12 LYS 676 HG3 0.08 -0.16 -0.90 -0.04 1.46 0.44 1zubA12 LYS 676 HD2 0.03 -0.07 -0.18 -0.04 1.69 1.43 1zubA12 LYS 676 HD3 0.03 0.13 -0.08 -0.04 1.68 1.72 1zubA12 LYS 676 HE2 0.05 0.03 -0.05 -0.04 2.99 2.98 1zubA12 LYS 676 HE3 0.02 -0.07 -0.06 -0.04 2.99 2.84 1zubA12 PRO 677 HA 0.03 0.11 0.64 -0.51 4.44 4.70 1zubA12 PRO 677 HB2 0.02 0.07 0.03 -0.04 2.28 2.35 1zubA12 PRO 677 HB3 0.01 0.01 0.09 -0.04 2.02 2.09 1zubA12 PRO 677 HG2 0.02 0.03 0.14 -0.04 2.03 2.18 1zubA12 PRO 677 HG3 0.01 0.04 0.09 -0.04 2.03 2.13 1zubA12 PRO 677 HD2 0.03 0.09 0.19 -0.04 3.68 3.94 1zubA12 PRO 677 HD3 0.02 0.19 0.21 -0.04 3.65 4.03 1zubA12 LEU 678 H 0.04 0.56 0.36 -0.55 8.37 8.78 1zubA12 LEU 678 HA 0.02 0.07 0.57 -0.75 4.35 4.26 1zubA12 LEU 678 HB2 0.04 0.05 0.11 -0.04 1.64 1.80 1zubA12 LEU 678 HB3 0.03 -0.12 -0.02 -0.04 1.64 1.48 1zubA12 LEU 678 HG 0.12 0.07 -0.22 -0.04 1.64 1.57 1zubA12 LEU 678 HD13 0.18 -0.06 -0.23 -0.04 0.93 0.79 1zubA12 LEU 678 HD23 0.07 -0.00 -0.17 -0.04 0.89 0.75 1zubA12 PRO 679 HA 0.02 0.21 0.49 -0.51 4.44 4.65 1zubA12 PRO 679 HB2 0.01 0.04 0.12 -0.04 2.28 2.41 1zubA12 PRO 679 HB3 0.02 -0.02 0.09 -0.04 2.02 2.07 1zubA12 PRO 679 HG2 0.02 0.04 0.12 -0.04 2.03 2.16 1zubA12 PRO 679 HG3 0.02 -0.01 0.15 -0.04 2.03 2.15 1zubA12 PRO 679 HD2 0.02 -0.00 0.25 -0.04 3.68 3.90 1zubA12 PRO 679 HD3 0.03 0.15 0.42 -0.04 3.65 4.20 1zubA12 GLY 680 H 0.01 0.28 0.37 -0.55 8.43 8.54 1zubA12 GLY 680 HA2 0.00 -0.09 0.44 -0.51 4.01 3.85 1zubA12 GLY 680 HA3 0.00 0.24 0.87 -0.51 4.01 4.62 1zubA12 ALA 681 H -0.00 0.81 0.07 -0.55 8.40 8.73 1zubA12 ALA 681 HA -0.03 0.08 0.81 -0.75 4.34 4.45 1zubA12 ALA 681 HB3 -0.03 0.07 0.06 -0.04 1.41 1.47 1zubA12 THR 682 H -0.06 0.15 0.19 -0.55 8.28 8.00 1zubA12 THR 682 HA -0.07 0.13 0.69 -0.75 4.39 4.39 1zubA12 THR 682 HB -0.05 0.15 0.10 -0.04 4.32 4.48 1zubA12 THR 682 HG23 -0.08 -0.02 0.06 -0.04 1.22 1.15 1zubA12 ASN 683 H -0.16 0.26 0.14 -0.55 8.53 8.21 1zubA12 ASN 683 HA -0.42 -0.02 0.07 -0.75 4.76 3.64 1zubA12 ASN 683 HB2 -0.63 0.02 0.00 -0.04 2.88 2.24 1zubA12 ASN 683 HB3 -0.19 0.38 0.14 -0.04 2.79 3.08 1zubA12 ASN 683 HD21 -0.14 0.05 -0.08 -0.04 7.03 6.82 1zubA12 ASN 683 HD22 -0.05 0.05 0.03 -0.04 7.74 7.73 1zubA12 GLU 684 H -0.31 0.10 -0.16 -0.55 8.60 7.69 1zubA12 GLU 684 HA -0.23 0.12 0.38 -0.75 4.29 3.80 1zubA12 GLU 684 HB2 -0.10 -0.05 0.09 -0.04 2.09 1.99 1zubA12 GLU 684 HB3 -0.05 0.08 -0.08 -0.04 1.99 1.90 1zubA12 GLU 684 HG2 0.13 0.03 0.06 -0.04 2.34 2.51 1zubA12 GLU 684 HG3 0.03 0.01 0.03 -0.04 2.34 2.36 1zubA12 GLU 685 H -0.17 -0.01 -0.43 -0.55 8.60 7.44 1zubA12 GLU 685 HA -0.05 0.12 0.41 -0.75 4.29 4.01 1zubA12 GLU 685 HB2 -0.09 -0.04 0.16 -0.04 2.09 2.08 1zubA12 GLU 685 HB3 -0.05 0.12 -0.01 -0.04 1.99 2.00 1zubA12 GLU 685 HG2 -0.03 0.07 0.11 -0.04 2.34 2.44 1zubA12 GLU 685 HG3 -0.03 0.09 0.04 -0.04 2.34 2.41 1zubA12 VAL 686 H -0.17 0.58 -0.08 -0.55 8.24 8.02 1zubA12 VAL 686 HA -0.12 0.04 0.29 -0.75 4.13 3.58 1zubA12 VAL 686 HB -0.23 0.06 0.03 -0.04 2.12 1.94 1zubA12 VAL 686 HG13 -0.30 -0.01 -0.18 -0.04 0.97 0.43 1zubA12 VAL 686 HG23 -0.10 -0.03 -0.12 -0.04 0.95 0.67 1zubA12 TYR 687 H -0.22 0.51 -0.44 -0.55 8.29 7.59 1zubA12 TYR 687 HA -0.14 -0.05 0.33 -0.75 4.56 3.94 1zubA12 TYR 687 HB2 -0.06 0.26 0.16 -0.04 3.06 3.37 1zubA12 TYR 687 HB3 -0.06 -0.03 0.00 -0.04 2.98 2.85 1zubA12 TYR 687 HD2 -0.08 -0.06 -0.02 -0.04 7.15 6.95 1zubA12 TYR 687 HE2 -0.05 -0.04 -0.03 -0.04 6.85 6.69 1zubA12 ASN 688 H 0.04 0.47 -0.21 -0.55 8.53 8.28 1zubA12 ASN 688 HA 0.02 0.01 0.45 -0.75 4.76 4.49 1zubA12 ASN 688 HB2 0.01 0.18 0.21 -0.04 2.88 3.24 1zubA12 ASN 688 HB3 0.01 -0.01 -0.02 -0.04 2.79 2.73 1zubA12 ASN 688 HD21 0.07 -0.07 -0.03 -0.04 7.03 6.96 1zubA12 ASN 688 HD22 0.04 -0.03 -0.00 -0.04 7.74 7.70 1zubA12 ILE 689 H -0.03 0.36 -0.17 -0.55 8.25 7.86 1zubA12 ILE 689 HA 0.03 0.07 0.38 -0.75 4.18 3.90 1zubA12 ILE 689 HB -0.10 -0.02 0.19 -0.04 1.89 1.92 1zubA12 ILE 689 HG12 0.03 0.01 -0.11 -0.04 1.49 1.38 1zubA12 ILE 689 HG13 0.03 0.02 -0.04 -0.04 1.21 1.18 1zubA12 ILE 689 HG23 0.10 -0.01 -0.16 -0.04 0.93 0.82 1zubA12 ILE 689 HD13 -0.02 -0.05 -0.27 -0.04 0.88 0.50 1zubA12 ILE 690 H -0.29 0.61 0.05 -0.55 8.25 8.07 1zubA12 ILE 690 HA -0.11 0.00 0.29 -0.75 4.18 3.60 1zubA12 ILE 690 HB -0.33 0.06 0.06 -0.04 1.89 1.64 1zubA12 ILE 690 HG12 -3.10 -0.04 -0.04 -0.04 1.49 -1.73 1zubA12 ILE 690 HG13 -0.85 0.14 -0.02 -0.04 1.21 0.44 1zubA12 ILE 690 HG23 -0.01 -0.01 -0.14 -0.04 0.93 0.72 1zubA12 ILE 690 HD13 -1.80 -0.03 -0.11 -0.04 0.88 -1.09 1zubA12 LEU 691 H -0.05 0.50 -0.15 -0.55 8.37 8.12 1zubA12 LEU 691 HA 0.02 -0.03 0.38 -0.75 4.35 3.97 1zubA12 LEU 691 HB2 0.00 0.23 0.22 -0.04 1.64 2.05 1zubA12 LEU 691 HB3 0.01 -0.02 -0.01 -0.04 1.64 1.57 1zubA12 LEU 691 HG -0.03 -0.05 0.04 -0.04 1.64 1.57 1zubA12 LEU 691 HD13 -0.06 0.01 0.06 -0.04 0.93 0.90 1zubA12 LEU 691 HD23 -0.04 0.01 -0.06 -0.04 0.89 0.76 1zubA12 GLU 692 H 0.03 0.54 -0.25 -0.55 8.60 8.37 1zubA12 GLU 692 HA 0.04 -0.02 0.44 -0.75 4.29 3.99 1zubA12 GLU 692 HB2 0.05 0.24 0.24 -0.04 2.09 2.58 1zubA12 GLU 692 HB3 0.05 -0.08 0.08 -0.04 1.99 2.00 1zubA12 GLU 692 HG2 0.02 -0.10 0.09 -0.04 2.34 2.31 1zubA12 GLU 692 HG3 0.02 0.15 0.11 -0.04 2.34 2.58 1zubA12 SER 693 H 0.13 0.40 -0.46 -0.55 8.46 7.99 1zubA12 SER 693 HA 0.10 0.11 0.87 -0.75 4.49 4.82 1zubA12 SER 693 HB2 0.21 0.03 0.03 -0.04 3.95 4.18 1zubA12 SER 693 HB3 0.43 0.02 0.06 -0.04 3.93 4.40 1zubA12 LYS 694 H 0.13 0.46 0.01 -0.55 8.42 8.46 1zubA12 LYS 694 HA 0.14 0.01 0.48 -0.75 4.32 4.19 1zubA12 LYS 694 HB2 0.10 -0.10 0.07 -0.04 1.87 1.90 1zubA12 LYS 694 HB3 0.13 -0.01 -0.02 -0.04 1.79 1.84 1zubA12 LYS 694 HG2 0.05 0.24 0.21 -0.04 1.46 1.92 1zubA12 LYS 694 HG3 0.05 0.04 -0.32 -0.04 1.46 1.19 1zubA12 LYS 694 HD2 0.04 -0.04 -0.03 -0.04 1.69 1.62 1zubA12 LYS 694 HD3 0.02 -0.09 -0.02 -0.04 1.68 1.56 1zubA12 LYS 694 HE2 0.00 -0.03 0.00 -0.04 2.99 2.92 1zubA12 LYS 694 HE3 0.02 0.06 -0.05 -0.04 2.99 2.97 1zubA12 SER 695 H 0.06 0.18 -0.35 -0.55 8.46 7.80 1zubA12 SER 695 HA 0.03 0.09 0.58 -0.75 4.49 4.43 1zubA12 SER 695 HB2 0.03 0.09 0.07 -0.04 3.95 4.11 1zubA12 SER 695 HB3 0.02 -0.03 -0.04 -0.04 3.93 3.84 1zubA12 GLU 696 H 0.05 0.06 -0.28 -0.55 8.60 7.88 1zubA12 GLU 696 HA 0.02 0.05 0.46 -0.75 4.29 4.06 1zubA12 GLU 696 HB2 0.04 0.09 0.23 -0.04 2.09 2.41 1zubA12 GLU 696 HB3 0.01 -0.03 0.14 -0.04 1.99 2.07 1zubA12 GLU 696 HG2 0.01 -0.04 0.14 -0.04 2.34 2.41 1zubA12 GLU 696 HG3 0.02 -0.00 0.10 -0.04 2.34 2.42 1zubA12 PRO 697 HA -0.00 0.04 0.53 -0.51 4.44 4.50 1zubA12 PRO 697 HB2 -0.02 -0.01 0.09 -0.04 2.28 2.29 1zubA12 PRO 697 HB3 -0.01 0.06 0.16 -0.04 2.02 2.19 1zubA12 PRO 697 HG2 -0.01 0.02 0.05 -0.04 2.03 2.04 1zubA12 PRO 697 HG3 -0.01 0.04 0.10 -0.04 2.03 2.12 1zubA12 PRO 697 HD2 0.00 0.09 0.26 -0.04 3.68 3.99 1zubA12 PRO 697 HD3 0.00 0.17 0.24 -0.04 3.65 4.03 1zubA12 GLN 698 H -0.01 0.20 -0.24 -0.55 8.47 7.87 1zubA12 GLN 698 HA -0.04 0.09 0.90 -0.75 4.36 4.56 1zubA12 GLN 698 HB2 -0.05 0.01 -0.19 -0.04 2.15 1.88 1zubA12 GLN 698 HB3 -0.03 -0.02 -0.05 -0.04 2.02 1.89 1zubA12 GLN 698 HG2 -0.03 0.01 -0.09 -0.04 2.40 2.25 1zubA12 GLN 698 HG3 -0.05 0.04 0.05 -0.04 2.39 2.38 1zubA12 GLN 698 HE21 0.07 0.00 -0.09 -0.04 6.97 6.92 1zubA12 GLN 698 HE22 0.07 -0.01 -0.05 -0.04 7.69 7.66 1zubA12 VAL 699 H -0.07 0.66 0.39 -0.55 8.24 8.68 1zubA12 VAL 699 HA -0.08 0.15 0.85 -0.75 4.13 4.30 1zubA12 VAL 699 HB -0.17 -0.03 -0.02 -0.04 2.12 1.85 1zubA12 VAL 699 HG13 -0.50 -0.04 -0.15 -0.04 0.97 0.23 1zubA12 VAL 699 HG23 -0.02 0.07 -0.23 -0.04 0.95 0.74 1zubA12 GLU 700 H -0.17 0.12 0.17 -0.55 8.60 8.18 1zubA12 GLU 700 HA -0.15 0.33 1.06 -0.75 4.29 4.78 1zubA12 GLU 700 HB2 -0.07 0.04 -0.12 -0.04 2.09 1.91 1zubA12 GLU 700 HB3 -0.08 -0.16 0.09 -0.04 1.99 1.80 1zubA12 GLU 700 HG2 -0.09 -0.05 -0.14 -0.04 2.34 2.02 1zubA12 GLU 700 HG3 -0.11 0.11 -0.08 -0.04 2.34 2.22 1zubA12 ILE 701 H -0.23 1.07 0.37 -0.55 8.25 8.92 1zubA12 ILE 701 HA -0.20 0.26 1.08 -0.75 4.18 4.56 1zubA12 ILE 701 HB -0.24 0.01 -0.03 -0.04 1.89 1.59 1zubA12 ILE 701 HG12 -0.39 -0.05 -0.06 -0.04 1.49 0.95 1zubA12 ILE 701 HG13 -0.24 0.04 0.01 -0.04 1.21 0.98 1zubA12 ILE 701 HG23 -1.01 -0.01 0.02 -0.04 0.93 -0.10 1zubA12 ILE 701 HD13 -0.46 -0.03 -0.16 -0.04 0.88 0.19 1zubA12 ILE 702 H -0.07 0.43 0.35 -0.55 8.25 8.42 1zubA12 ILE 702 HA -0.15 0.27 1.14 -0.75 4.18 4.69 1zubA12 ILE 702 HB -0.04 -0.10 0.06 -0.04 1.89 1.76 1zubA12 ILE 702 HG12 -0.07 -0.08 -0.15 -0.04 1.49 1.15 1zubA12 ILE 702 HG13 -0.07 0.04 -0.09 -0.04 1.21 1.05 1zubA12 ILE 702 HG23 -0.09 -0.01 0.13 -0.04 0.93 0.92 1zubA12 ILE 702 HD13 -0.15 0.05 -0.21 -0.04 0.88 0.53 1zubA12 VAL 703 H -0.05 0.34 0.32 -0.55 8.24 8.30 1zubA12 VAL 703 HA 0.02 0.25 1.12 -0.75 4.13 4.76 1zubA12 VAL 703 HB 0.12 -0.09 0.04 -0.04 2.12 2.15 1zubA12 VAL 703 HG13 0.06 -0.01 -0.43 -0.04 0.97 0.55 1zubA12 VAL 703 HG23 0.38 0.01 -0.08 -0.04 0.95 1.22 1zubA12 SER 704 H 0.05 0.28 0.25 -0.55 8.46 8.49 1zubA12 SER 704 HA 0.11 0.21 0.95 -0.75 4.49 5.01 1zubA12 SER 704 HB2 0.04 -0.05 0.08 -0.04 3.95 3.99 1zubA12 SER 704 HB3 0.03 -0.01 -0.09 -0.04 3.93 3.82 1zubA12 ARG 705 H 0.11 0.53 0.20 -0.55 8.46 8.74 1zubA12 ARG 705 HA 0.01 0.11 0.37 -0.75 4.34 4.08 1zubA12 ARG 705 HB2 0.00 0.11 0.19 -0.04 1.90 2.15 1zubA12 ARG 705 HB3 -0.03 0.02 0.11 -0.04 1.80 1.87 1zubA12 ARG 705 HG2 -0.15 0.03 0.01 -0.04 1.67 1.53 1zubA12 ARG 705 HG3 -0.08 -0.01 0.01 -0.04 1.67 1.56 1zubA12 ARG 705 HD2 -0.11 -0.08 -0.09 -0.04 3.22 2.90 1zubA12 ARG 705 HD3 -0.30 0.03 -0.05 -0.04 3.22 2.85