============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 4 1.000 41.082 0.152 28.541 -99.200 -91.000 PHE 45 1.000 40.631 9.798 21.014 -99.200 -91.000 TYR 59 0.840 41.252 10.270 13.857 -99.200 -91.000 HIS 68 0.900 32.523 6.447 24.606 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2o6vG1 MET 601 HA -0.05 -0.11 0.27 -0.75 4.52 3.87 2o6vG1 MET 601 HB2 -0.04 -0.08 0.12 -0.04 2.15 2.12 2o6vG1 MET 601 HB3 -0.05 0.41 0.10 -0.04 2.03 2.45 2o6vG1 MET 601 HG2 -0.07 0.05 -0.31 -0.04 2.63 2.26 2o6vG1 MET 601 HG3 -0.05 -0.07 0.03 -0.04 2.56 2.43 2o6vG1 MET 601 HE3 -0.07 0.07 -0.44 -0.04 2.10 1.63 2o6vG1 GLN 602 H -0.10 0.07 0.19 -0.55 8.47 8.09 2o6vG1 GLN 602 HA -0.16 0.56 1.30 -0.75 4.36 5.30 2o6vG1 GLN 602 HB2 -0.14 0.04 0.01 -0.04 2.15 2.01 2o6vG1 GLN 602 HB3 -0.13 -0.07 0.11 -0.04 2.02 1.89 2o6vG1 GLN 602 HG2 -0.50 -0.12 -0.29 -0.04 2.40 1.44 2o6vG1 GLN 602 HG3 -0.57 0.09 -0.08 -0.04 2.39 1.79 2o6vG1 GLN 602 HE21 0.19 -0.00 -0.04 -0.04 6.97 7.07 2o6vG1 GLN 602 HE22 -0.11 -0.00 -0.09 -0.04 7.69 7.45 2o6vG1 ILE 603 H -0.29 0.52 0.39 -0.55 8.25 8.33 2o6vG1 ILE 603 HA -0.36 0.11 0.84 -0.75 4.18 4.00 2o6vG1 ILE 603 HB -0.12 0.09 0.00 -0.04 1.89 1.83 2o6vG1 ILE 603 HG12 -0.13 0.04 -0.14 -0.04 1.49 1.22 2o6vG1 ILE 603 HG13 -0.13 -0.02 -0.36 -0.04 1.21 0.66 2o6vG1 ILE 603 HG23 -0.12 -0.00 -0.31 -0.04 0.93 0.46 2o6vG1 ILE 603 HD13 -0.08 -0.01 -0.23 -0.04 0.88 0.51 2o6vG1 PHE 604 H -0.01 0.66 0.32 -0.55 8.34 8.75 2o6vG1 PHE 604 HA -0.03 0.27 1.13 -0.75 4.62 5.23 2o6vG1 PHE 604 HB2 -0.04 -0.03 0.06 -0.04 3.15 3.10 2o6vG1 PHE 604 HB3 -0.03 -0.01 0.01 -0.04 3.06 2.99 2o6vG1 PHE 604 HD2 -0.01 0.11 -0.16 -0.04 7.28 7.19 2o6vG1 PHE 604 HE2 -0.00 0.01 -0.03 -0.04 7.38 7.32 2o6vG1 PHE 604 HZ -0.00 -0.01 -0.06 -0.04 7.32 7.21 2o6vG1 VAL 605 H 0.09 0.70 0.34 -0.55 8.24 8.82 2o6vG1 VAL 605 HA -0.02 0.31 1.02 -0.75 4.13 4.69 2o6vG1 VAL 605 HB 0.01 -0.03 0.09 -0.04 2.12 2.15 2o6vG1 VAL 605 HG13 0.00 -0.02 -0.25 -0.04 0.97 0.66 2o6vG1 VAL 605 HG23 -0.02 -0.00 -0.31 -0.04 0.95 0.58 2o6vG1 LYS 606 H -0.16 0.71 0.40 -0.55 8.42 8.82 2o6vG1 LYS 606 HA -0.00 0.32 1.27 -0.75 4.32 5.15 2o6vG1 LYS 606 HB2 -0.33 -0.05 0.07 -0.04 1.87 1.53 2o6vG1 LYS 606 HB3 0.01 0.12 0.04 -0.04 1.79 1.92 2o6vG1 LYS 606 HG2 -0.03 0.02 -0.07 -0.04 1.46 1.34 2o6vG1 LYS 606 HG3 -0.08 -0.08 -0.16 -0.04 1.46 1.10 2o6vG1 LYS 606 HD2 -0.07 -0.01 -0.07 -0.04 1.69 1.50 2o6vG1 LYS 606 HD3 -0.07 -0.03 -0.06 -0.04 1.68 1.48 2o6vG1 LYS 606 HE2 0.07 0.05 -0.05 -0.04 2.99 3.02 2o6vG1 LYS 606 HE3 0.00 0.08 -0.08 -0.04 2.99 2.94 2o6vG1 THR 607 H 0.04 0.57 0.29 -0.55 8.28 8.63 2o6vG1 THR 607 HA 0.07 0.33 0.85 -0.75 4.39 4.89 2o6vG1 THR 607 HB 0.04 -0.03 0.18 -0.04 4.32 4.47 2o6vG1 THR 607 HG23 0.03 0.04 -0.01 -0.04 1.22 1.24 2o6vG1 LEU 608 H 0.05 0.27 0.20 -0.55 8.37 8.35 2o6vG1 LEU 608 HA 0.05 0.17 0.64 -0.75 4.35 4.46 2o6vG1 LEU 608 HB2 0.01 -0.00 0.13 -0.04 1.64 1.73 2o6vG1 LEU 608 HB3 -0.01 0.03 0.20 -0.04 1.64 1.82 2o6vG1 LEU 608 HG 0.04 0.06 0.03 -0.04 1.64 1.72 2o6vG1 LEU 608 HD13 -0.02 0.00 0.01 -0.04 0.93 0.88 2o6vG1 LEU 608 HD23 -0.10 0.01 -0.06 -0.04 0.89 0.69 2o6vG1 THR 609 H 0.04 -0.07 -0.67 -0.55 8.28 7.03 2o6vG1 THR 609 HA 0.01 0.28 0.89 -0.75 4.39 4.82 2o6vG1 THR 609 HB 0.01 0.05 0.16 -0.04 4.32 4.51 2o6vG1 THR 609 HG23 0.01 -0.00 -0.10 -0.04 1.22 1.09 2o6vG1 GLY 610 H 0.04 0.30 -0.17 -0.55 8.43 8.04 2o6vG1 GLY 610 HA2 0.02 0.05 0.30 -0.51 4.01 3.87 2o6vG1 GLY 610 HA3 0.01 0.20 0.68 -0.51 4.01 4.39 2o6vG1 LYS 611 H 0.02 -0.01 -0.26 -0.55 8.42 7.62 2o6vG1 LYS 611 HA 0.01 0.12 0.49 -0.75 4.32 4.18 2o6vG1 LYS 611 HB2 0.01 0.02 0.06 -0.04 1.87 1.93 2o6vG1 LYS 611 HB3 0.02 -0.10 0.03 -0.04 1.79 1.70 2o6vG1 LYS 611 HG2 0.02 0.05 -0.03 -0.04 1.46 1.46 2o6vG1 LYS 611 HG3 0.01 0.03 0.03 -0.04 1.46 1.49 2o6vG1 LYS 611 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.60 2o6vG1 LYS 611 HD3 0.02 -0.03 -0.14 -0.04 1.68 1.48 2o6vG1 LYS 611 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 2o6vG1 LYS 611 HE3 0.01 0.02 -0.05 -0.04 2.99 2.93 2o6vG1 THR 612 H 0.01 0.24 0.25 -0.55 8.28 8.23 2o6vG1 THR 612 HA 0.02 0.27 1.10 -0.75 4.39 5.03 2o6vG1 THR 612 HB -0.00 -0.02 0.10 -0.04 4.32 4.36 2o6vG1 THR 612 HG23 0.04 -0.02 -0.21 -0.04 1.22 0.99 2o6vG1 ILE 613 H 0.05 0.68 0.36 -0.55 8.25 8.79 2o6vG1 ILE 613 HA 0.05 0.17 1.00 -0.75 4.18 4.64 2o6vG1 ILE 613 HB 0.02 0.09 0.06 -0.04 1.89 2.01 2o6vG1 ILE 613 HG12 0.02 0.15 0.13 -0.04 1.49 1.75 2o6vG1 ILE 613 HG13 0.02 -0.07 -0.03 -0.04 1.21 1.09 2o6vG1 ILE 613 HG23 0.02 -0.01 -0.15 -0.04 0.93 0.75 2o6vG1 ILE 613 HD13 0.01 -0.01 -0.08 -0.04 0.88 0.76 2o6vG1 THR 614 H 0.05 0.15 0.20 -0.55 8.28 8.13 2o6vG1 THR 614 HA -0.01 0.26 0.99 -0.75 4.39 4.87 2o6vG1 THR 614 HB 0.03 -0.01 0.08 -0.04 4.32 4.37 2o6vG1 THR 614 HG23 -0.16 0.02 -0.01 -0.04 1.22 1.03 2o6vG1 LEU 615 H -0.17 0.49 0.34 -0.55 8.37 8.49 2o6vG1 LEU 615 HA -0.05 0.13 0.77 -0.75 4.35 4.44 2o6vG1 LEU 615 HB2 -0.08 -0.05 -0.11 -0.04 1.64 1.36 2o6vG1 LEU 615 HB3 -0.05 0.05 -0.11 -0.04 1.64 1.49 2o6vG1 LEU 615 HG -0.03 -0.03 -0.58 -0.04 1.64 0.96 2o6vG1 LEU 615 HD13 -0.03 -0.02 -0.18 -0.04 0.93 0.66 2o6vG1 LEU 615 HD23 -0.02 0.06 -0.04 -0.04 0.89 0.84 2o6vG1 GLU 616 H -0.05 0.15 0.15 -0.55 8.60 8.31 2o6vG1 GLU 616 HA -0.07 0.43 0.91 -0.75 4.29 4.81 2o6vG1 GLU 616 HB2 -0.03 -0.08 0.18 -0.04 2.09 2.12 2o6vG1 GLU 616 HB3 -0.04 0.02 0.01 -0.04 1.99 1.94 2o6vG1 GLU 616 HG2 -0.03 -0.03 -0.00 -0.04 2.34 2.23 2o6vG1 GLU 616 HG3 -0.05 0.12 -0.03 -0.04 2.34 2.35 2o6vG1 VAL 617 H -0.06 0.95 0.33 -0.55 8.24 8.91 2o6vG1 VAL 617 HA -0.04 0.10 0.78 -0.75 4.13 4.22 2o6vG1 VAL 617 HB -0.05 -0.07 -0.02 -0.04 2.12 1.94 2o6vG1 VAL 617 HG13 -0.05 -0.02 -0.41 -0.04 0.97 0.45 2o6vG1 VAL 617 HG23 -0.08 0.02 -0.35 -0.04 0.95 0.50 2o6vG1 GLU 618 H -0.03 0.11 0.17 -0.55 8.60 8.30 2o6vG1 GLU 618 HA -0.03 0.33 0.91 -0.75 4.29 4.74 2o6vG1 GLU 618 HB2 -0.02 -0.07 0.08 -0.04 2.09 2.03 2o6vG1 GLU 618 HB3 -0.02 -0.07 0.10 -0.04 1.99 1.96 2o6vG1 GLU 618 HG2 -0.02 0.00 -0.17 -0.04 2.34 2.11 2o6vG1 GLU 618 HG3 -0.02 0.00 -0.02 -0.04 2.34 2.26 2o6vG1 PRO 619 HA -0.03 0.11 0.43 -0.51 4.44 4.43 2o6vG1 PRO 619 HB2 -0.02 0.03 0.03 -0.04 2.28 2.28 2o6vG1 PRO 619 HB3 -0.02 0.06 0.11 -0.04 2.02 2.13 2o6vG1 PRO 619 HG2 -0.02 0.07 0.09 -0.04 2.03 2.12 2o6vG1 PRO 619 HG3 -0.03 0.09 0.05 -0.04 2.03 2.10 2o6vG1 PRO 619 HD2 -0.02 0.09 0.22 -0.04 3.68 3.93 2o6vG1 PRO 619 HD3 -0.03 0.26 0.24 -0.04 3.65 4.08 2o6vG1 SER 620 H -0.02 0.07 -0.41 -0.55 8.46 7.55 2o6vG1 SER 620 HA -0.02 0.09 0.50 -0.75 4.49 4.31 2o6vG1 SER 620 HB2 -0.01 0.01 -0.10 -0.04 3.95 3.81 2o6vG1 SER 620 HB3 -0.01 0.03 0.07 -0.04 3.93 3.98 2o6vG1 ASP 621 H -0.02 0.49 -0.34 -0.55 8.40 7.98 2o6vG1 ASP 621 HA -0.01 0.02 0.51 -0.75 4.63 4.39 2o6vG1 ASP 621 HB2 -0.03 0.26 0.18 -0.04 2.71 3.08 2o6vG1 ASP 621 HB3 -0.02 0.05 -0.01 -0.04 2.70 2.68 2o6vG1 THR 622 H -0.00 0.04 0.21 -0.55 8.28 7.98 2o6vG1 THR 622 HA 0.01 0.26 0.81 -0.75 4.39 4.72 2o6vG1 THR 622 HB 0.01 0.22 0.04 -0.04 4.32 4.55 2o6vG1 THR 622 HG23 -0.00 0.02 -0.05 -0.04 1.22 1.15 2o6vG1 ILE 623 H 0.05 0.78 0.25 -0.55 8.25 8.77 2o6vG1 ILE 623 HA 0.01 0.02 0.31 -0.75 4.18 3.77 2o6vG1 ILE 623 HB 0.05 0.03 0.05 -0.04 1.89 1.97 2o6vG1 ILE 623 HG12 0.13 0.35 0.10 -0.04 1.49 2.03 2o6vG1 ILE 623 HG13 0.13 -0.07 -0.22 -0.04 1.21 1.01 2o6vG1 ILE 623 HG23 0.01 -0.01 -0.25 -0.04 0.93 0.64 2o6vG1 ILE 623 HD13 0.08 -0.04 -0.21 -0.04 0.88 0.67 2o6vG1 GLU 624 H 0.02 0.40 -0.05 -0.55 8.60 8.42 2o6vG1 GLU 624 HA 0.01 0.07 0.39 -0.75 4.29 4.00 2o6vG1 GLU 624 HB2 0.01 0.03 -0.05 -0.04 2.09 2.03 2o6vG1 GLU 624 HB3 0.01 0.01 0.05 -0.04 1.99 2.01 2o6vG1 GLU 624 HG2 0.01 0.29 0.03 -0.04 2.34 2.63 2o6vG1 GLU 624 HG3 0.01 -0.15 -0.03 -0.04 2.34 2.13 2o6vG1 ASN 625 H 0.00 0.13 -0.38 -0.55 8.53 7.73 2o6vG1 ASN 625 HA -0.00 0.07 0.46 -0.75 4.76 4.54 2o6vG1 ASN 625 HB2 -0.01 0.09 0.20 -0.04 2.88 3.12 2o6vG1 ASN 625 HB3 -0.01 0.04 0.00 -0.04 2.79 2.78 2o6vG1 ASN 625 HD21 -0.01 0.07 0.03 -0.04 7.03 7.08 2o6vG1 ASN 625 HD22 -0.01 -0.01 0.07 -0.04 7.74 7.74 2o6vG1 VAL 626 H -0.01 0.46 -0.20 -0.55 8.24 7.95 2o6vG1 VAL 626 HA -0.02 0.06 0.43 -0.75 4.13 3.85 2o6vG1 VAL 626 HB -0.01 0.14 0.08 -0.04 2.12 2.28 2o6vG1 VAL 626 HG13 -0.03 -0.01 -0.19 -0.04 0.97 0.70 2o6vG1 VAL 626 HG23 -0.03 0.04 -0.13 -0.04 0.95 0.79 2o6vG1 LYS 627 H -0.00 0.54 -0.11 -0.55 8.42 8.29 2o6vG1 LYS 627 HA -0.00 0.02 0.39 -0.75 4.32 3.98 2o6vG1 LYS 627 HB2 0.00 0.07 0.14 -0.04 1.87 2.04 2o6vG1 LYS 627 HB3 0.00 -0.04 0.04 -0.04 1.79 1.75 2o6vG1 LYS 627 HG2 0.00 -0.06 -0.07 -0.04 1.46 1.29 2o6vG1 LYS 627 HG3 0.00 0.18 -0.07 -0.04 1.46 1.54 2o6vG1 LYS 627 HD2 0.01 -0.08 -0.08 -0.04 1.69 1.50 2o6vG1 LYS 627 HD3 0.01 0.17 -0.00 -0.04 1.68 1.81 2o6vG1 LYS 627 HE2 0.01 -0.13 -0.24 -0.04 2.99 2.58 2o6vG1 LYS 627 HE3 0.01 -0.07 -0.15 -0.04 2.99 2.74 2o6vG1 ALA 628 H -0.00 0.49 -0.23 -0.55 8.40 8.11 2o6vG1 ALA 628 HA -0.00 0.02 0.43 -0.75 4.34 4.04 2o6vG1 ALA 628 HB3 -0.00 0.04 0.11 -0.04 1.41 1.52 2o6vG1 LYS 629 H -0.01 0.38 -0.32 -0.55 8.42 7.91 2o6vG1 LYS 629 HA -0.01 0.04 0.46 -0.75 4.32 4.06 2o6vG1 LYS 629 HB2 -0.02 0.16 0.17 -0.04 1.87 2.14 2o6vG1 LYS 629 HB3 -0.02 -0.04 0.01 -0.04 1.79 1.70 2o6vG1 LYS 629 HG2 -0.02 -0.04 0.06 -0.04 1.46 1.43 2o6vG1 LYS 629 HG3 -0.01 0.15 0.09 -0.04 1.46 1.65 2o6vG1 LYS 629 HD2 -0.03 -0.07 -0.04 -0.04 1.69 1.51 2o6vG1 LYS 629 HD3 -0.03 0.05 0.01 -0.04 1.68 1.67 2o6vG1 LYS 629 HE2 -0.02 -0.06 -0.03 -0.04 2.99 2.84 2o6vG1 LYS 629 HE3 -0.03 -0.09 0.06 -0.04 2.99 2.89 2o6vG1 ILE 630 H -0.01 0.47 -0.20 -0.55 8.25 7.97 2o6vG1 ILE 630 HA -0.00 0.03 0.46 -0.75 4.18 3.91 2o6vG1 ILE 630 HB -0.00 0.13 0.10 -0.04 1.89 2.08 2o6vG1 ILE 630 HG12 -0.00 -0.03 -0.06 -0.04 1.49 1.35 2o6vG1 ILE 630 HG13 -0.01 0.17 -0.02 -0.04 1.21 1.32 2o6vG1 ILE 630 HG23 0.00 -0.03 -0.16 -0.04 0.93 0.71 2o6vG1 ILE 630 HD13 -0.00 -0.03 -0.16 -0.04 0.88 0.65 2o6vG1 GLN 631 H -0.00 0.51 -0.23 -0.55 8.47 8.19 2o6vG1 GLN 631 HA 0.00 0.00 0.38 -0.75 4.36 3.99 2o6vG1 GLN 631 HB2 0.00 0.09 0.11 -0.04 2.15 2.31 2o6vG1 GLN 631 HB3 -0.00 0.11 0.18 -0.04 2.02 2.28 2o6vG1 GLN 631 HG2 0.00 0.01 -0.34 -0.04 2.40 2.03 2o6vG1 GLN 631 HG3 0.00 -0.02 -0.25 -0.04 2.39 2.08 2o6vG1 GLN 631 HE21 0.00 -0.07 0.01 -0.04 6.97 6.87 2o6vG1 GLN 631 HE22 -0.00 0.06 0.03 -0.04 7.69 7.74 2o6vG1 ASP 632 H -0.00 0.42 -0.26 -0.55 8.40 8.01 2o6vG1 ASP 632 HA -0.00 0.02 0.39 -0.75 4.63 4.29 2o6vG1 ASP 632 HB2 -0.00 0.03 0.14 -0.04 2.71 2.83 2o6vG1 ASP 632 HB3 -0.00 0.14 0.15 -0.04 2.70 2.95 2o6vG1 LYS 633 H -0.00 0.29 -0.22 -0.55 8.42 7.93 2o6vG1 LYS 633 HA 0.00 0.16 0.85 -0.75 4.32 4.58 2o6vG1 LYS 633 HB2 -0.00 -0.01 0.14 -0.04 1.87 1.96 2o6vG1 LYS 633 HB3 0.00 -0.05 0.04 -0.04 1.79 1.74 2o6vG1 LYS 633 HG2 -0.00 -0.01 -0.03 -0.04 1.46 1.38 2o6vG1 LYS 633 HG3 -0.01 0.12 0.03 -0.04 1.46 1.56 2o6vG1 LYS 633 HD2 -0.01 0.02 0.04 -0.04 1.69 1.70 2o6vG1 LYS 633 HD3 -0.00 -0.03 0.05 -0.04 1.68 1.66 2o6vG1 LYS 633 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.95 2o6vG1 LYS 633 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 2o6vG1 GLU 634 H 0.00 0.70 0.13 -0.55 8.60 8.89 2o6vG1 GLU 634 HA 0.00 0.20 0.89 -0.75 4.29 4.62 2o6vG1 GLU 634 HB2 0.01 0.09 0.09 -0.04 2.09 2.23 2o6vG1 GLU 634 HB3 0.01 -0.06 0.05 -0.04 1.99 1.94 2o6vG1 GLU 634 HG2 0.01 -0.02 -0.06 -0.04 2.34 2.23 2o6vG1 GLU 634 HG3 0.01 -0.07 -0.04 -0.04 2.34 2.20 2o6vG1 GLY 635 H 0.00 0.43 -0.07 -0.55 8.43 8.25 2o6vG1 GLY 635 HA2 0.00 0.12 0.31 -0.51 4.01 3.93 2o6vG1 GLY 635 HA3 0.00 0.07 0.55 -0.51 4.01 4.13 2o6vG1 ILE 636 H 0.00 0.04 -0.36 -0.55 8.25 7.39 2o6vG1 ILE 636 HA 0.00 0.15 0.48 -0.75 4.18 4.06 2o6vG1 ILE 636 HB 0.01 -0.05 -0.13 -0.04 1.89 1.68 2o6vG1 ILE 636 HG12 0.01 0.02 -0.12 -0.04 1.49 1.35 2o6vG1 ILE 636 HG13 0.01 0.05 -0.25 -0.04 1.21 0.98 2o6vG1 ILE 636 HG23 0.01 0.01 -0.26 -0.04 0.93 0.64 2o6vG1 ILE 636 HD13 0.01 -0.02 -0.12 -0.04 0.88 0.72 2o6vG1 PRO 637 HA 0.00 0.14 0.42 -0.51 4.44 4.49 2o6vG1 PRO 637 HB2 0.00 -0.10 0.07 -0.04 2.28 2.21 2o6vG1 PRO 637 HB3 0.00 0.04 0.07 -0.04 2.02 2.10 2o6vG1 PRO 637 HG2 0.00 0.06 0.08 -0.04 2.03 2.13 2o6vG1 PRO 637 HG3 0.00 0.10 0.08 -0.04 2.03 2.18 2o6vG1 PRO 637 HD2 0.00 -0.01 0.17 -0.04 3.68 3.81 2o6vG1 PRO 637 HD3 0.00 0.37 0.32 -0.04 3.65 4.30 2o6vG1 PRO 638 HA 0.00 0.06 0.37 -0.51 4.44 4.36 2o6vG1 PRO 638 HB2 0.00 -0.02 0.10 -0.04 2.28 2.32 2o6vG1 PRO 638 HB3 0.00 -0.01 0.02 -0.04 2.02 2.00 2o6vG1 PRO 638 HG2 0.00 0.03 0.04 -0.04 2.03 2.06 2o6vG1 PRO 638 HG3 0.00 0.11 -0.11 -0.04 2.03 2.00 2o6vG1 PRO 638 HD2 0.00 0.07 0.18 -0.04 3.68 3.90 2o6vG1 PRO 638 HD3 0.00 0.24 0.20 -0.04 3.65 4.06 2o6vG1 ASP 639 H 0.00 0.13 -0.17 -0.55 8.40 7.81 2o6vG1 ASP 639 HA 0.01 0.09 0.33 -0.75 4.63 4.30 2o6vG1 ASP 639 HB2 0.01 0.02 0.10 -0.04 2.71 2.79 2o6vG1 ASP 639 HB3 0.01 -0.04 0.08 -0.04 2.70 2.71 2o6vG1 GLN 640 H 0.01 0.59 -0.58 -0.55 8.47 7.94 2o6vG1 GLN 640 HA 0.01 0.14 0.77 -0.75 4.36 4.52 2o6vG1 GLN 640 HB2 0.01 0.26 0.04 -0.04 2.15 2.41 2o6vG1 GLN 640 HB3 0.01 -0.17 -0.04 -0.04 2.02 1.78 2o6vG1 GLN 640 HG2 0.01 -0.15 0.02 -0.04 2.40 2.23 2o6vG1 GLN 640 HG3 0.00 0.09 -0.06 -0.04 2.39 2.39 2o6vG1 GLN 640 HE21 0.00 0.01 0.02 -0.04 6.97 6.96 2o6vG1 GLN 640 HE22 0.00 0.38 -0.00 -0.04 7.69 8.03 2o6vG1 GLN 641 H 0.01 0.50 -0.07 -0.55 8.47 8.36 2o6vG1 GLN 641 HA 0.01 0.02 0.51 -0.75 4.36 4.15 2o6vG1 GLN 641 HB2 0.01 0.11 0.08 -0.04 2.15 2.31 2o6vG1 GLN 641 HB3 0.01 -0.10 -0.14 -0.04 2.02 1.75 2o6vG1 GLN 641 HG2 0.01 -0.07 -0.18 -0.04 2.40 2.12 2o6vG1 GLN 641 HG3 0.01 0.12 -0.22 -0.04 2.39 2.26 2o6vG1 GLN 641 HE21 0.00 0.30 0.04 -0.04 6.97 7.27 2o6vG1 GLN 641 HE22 0.00 0.17 -0.43 -0.04 7.69 7.39 2o6vG1 ARG 642 H 0.01 0.18 0.07 -0.55 8.46 8.17 2o6vG1 ARG 642 HA 0.01 0.10 0.77 -0.75 4.34 4.47 2o6vG1 ARG 642 HB2 0.01 0.19 0.21 -0.04 1.90 2.27 2o6vG1 ARG 642 HB3 0.01 -0.05 0.03 -0.04 1.80 1.75 2o6vG1 ARG 642 HG2 0.01 0.05 -0.48 -0.04 1.67 1.21 2o6vG1 ARG 642 HG3 0.01 -0.06 -0.12 -0.04 1.67 1.46 2o6vG1 ARG 642 HD2 0.01 -0.07 0.01 -0.04 3.22 3.13 2o6vG1 ARG 642 HD3 0.01 0.09 0.13 -0.04 3.22 3.41 2o6vG1 LEU 643 H 0.01 0.15 0.07 -0.55 8.37 8.04 2o6vG1 LEU 643 HA 0.03 0.27 0.81 -0.75 4.35 4.70 2o6vG1 LEU 643 HB2 -0.01 -0.04 0.05 -0.04 1.64 1.60 2o6vG1 LEU 643 HB3 -0.01 0.03 -0.04 -0.04 1.64 1.57 2o6vG1 LEU 643 HG 0.00 -0.04 -0.13 -0.04 1.64 1.43 2o6vG1 LEU 643 HD13 -0.01 -0.01 -0.13 -0.04 0.93 0.74 2o6vG1 LEU 643 HD23 0.00 0.02 -0.16 -0.04 0.89 0.71 2o6vG1 ILE 644 H 0.07 0.55 0.39 -0.55 8.25 8.71 2o6vG1 ILE 644 HA 0.02 0.30 1.10 -0.75 4.18 4.85 2o6vG1 ILE 644 HB 0.14 -0.06 0.09 -0.04 1.89 2.01 2o6vG1 ILE 644 HG12 0.01 -0.02 -0.31 -0.04 1.49 1.13 2o6vG1 ILE 644 HG13 0.03 0.05 -0.65 -0.04 1.21 0.59 2o6vG1 ILE 644 HG23 0.03 -0.01 -0.28 -0.04 0.93 0.63 2o6vG1 ILE 644 HD13 0.04 0.03 -0.23 -0.04 0.88 0.67 2o6vG1 PHE 645 H 0.05 0.73 0.27 -0.55 8.34 8.85 2o6vG1 PHE 645 HA 0.01 0.13 0.84 -0.75 4.62 4.84 2o6vG1 PHE 645 HB2 -0.12 -0.01 -0.16 -0.04 3.15 2.82 2o6vG1 PHE 645 HB3 -0.21 0.02 0.03 -0.04 3.06 2.86 2o6vG1 PHE 645 HD2 -0.01 0.09 0.08 -0.04 7.28 7.40 2o6vG1 PHE 645 HE2 0.04 0.09 0.04 -0.04 7.38 7.51 2o6vG1 PHE 645 HZ 0.04 0.01 0.00 -0.04 7.32 7.33 2o6vG1 ALA 646 H -0.54 0.21 0.17 -0.55 8.40 7.70 2o6vG1 ALA 646 HA -0.30 0.05 0.34 -0.75 4.34 3.68 2o6vG1 ALA 646 HB3 -0.21 0.08 0.08 -0.04 1.41 1.32 2o6vG1 GLY 647 H -0.08 0.02 -0.29 -0.55 8.43 7.54 2o6vG1 GLY 647 HA2 -0.06 -0.01 0.22 -0.51 4.01 3.65 2o6vG1 GLY 647 HA3 -0.06 0.13 0.50 -0.51 4.01 4.08 2o6vG1 LYS 648 H -0.03 0.31 -0.39 -0.55 8.42 7.75 2o6vG1 LYS 648 HA -0.01 0.19 0.89 -0.75 4.32 4.63 2o6vG1 LYS 648 HB2 0.01 -0.04 0.07 -0.04 1.87 1.87 2o6vG1 LYS 648 HB3 -0.00 0.05 -0.17 -0.04 1.79 1.63 2o6vG1 LYS 648 HG2 -0.01 0.14 -0.02 -0.04 1.46 1.54 2o6vG1 LYS 648 HG3 -0.02 -0.04 -0.30 -0.04 1.46 1.06 2o6vG1 LYS 648 HD2 0.05 -0.02 -0.05 -0.04 1.69 1.64 2o6vG1 LYS 648 HD3 0.04 -0.01 -0.04 -0.04 1.68 1.64 2o6vG1 LYS 648 HE2 0.14 0.01 -0.04 -0.04 2.99 3.06 2o6vG1 LYS 648 HE3 0.09 -0.03 -0.09 -0.04 2.99 2.92 2o6vG1 GLN 649 H 0.00 0.13 0.12 -0.55 8.47 8.17 2o6vG1 GLN 649 HA -0.01 0.19 0.61 -0.75 4.36 4.40 2o6vG1 GLN 649 HB2 0.01 -0.04 0.12 -0.04 2.15 2.20 2o6vG1 GLN 649 HB3 0.01 -0.03 0.05 -0.04 2.02 2.01 2o6vG1 GLN 649 HG2 0.01 0.12 -0.01 -0.04 2.40 2.48 2o6vG1 GLN 649 HG3 0.01 0.02 -0.00 -0.04 2.39 2.37 2o6vG1 GLN 649 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.91 2o6vG1 GLN 649 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.62 2o6vG1 LEU 650 H -0.05 0.61 0.33 -0.55 8.37 8.72 2o6vG1 LEU 650 HA -0.23 0.07 0.58 -0.75 4.35 4.01 2o6vG1 LEU 650 HB2 -0.08 -0.03 0.01 -0.04 1.64 1.50 2o6vG1 LEU 650 HB3 -0.17 -0.01 -0.05 -0.04 1.64 1.37 2o6vG1 LEU 650 HG -0.14 0.02 -0.15 -0.04 1.64 1.33 2o6vG1 LEU 650 HD13 -0.15 -0.02 -0.20 -0.04 0.93 0.53 2o6vG1 LEU 650 HD23 -1.01 0.01 -0.08 -0.04 0.89 -0.23 2o6vG1 GLU 651 H 0.27 0.14 0.14 -0.55 8.60 8.59 2o6vG1 GLU 651 HA 0.06 0.20 0.85 -0.75 4.29 4.65 2o6vG1 GLU 651 HB2 0.16 -0.01 0.11 -0.04 2.09 2.31 2o6vG1 GLU 651 HB3 0.07 -0.07 0.02 -0.04 1.99 1.97 2o6vG1 GLU 651 HG2 0.06 0.00 -0.01 -0.04 2.34 2.35 2o6vG1 GLU 651 HG3 0.08 0.10 -0.22 -0.04 2.34 2.26 2o6vG1 ASP 652 H 0.04 0.21 0.15 -0.55 8.40 8.25 2o6vG1 ASP 652 HA 0.04 0.00 0.28 -0.75 4.63 4.19 2o6vG1 ASP 652 HB2 0.02 -0.00 0.17 -0.04 2.71 2.86 2o6vG1 ASP 652 HB3 0.02 0.01 -0.01 -0.04 2.70 2.68 2o6vG1 GLY 653 H 0.03 0.10 -0.06 -0.55 8.43 7.96 2o6vG1 GLY 653 HA2 0.01 0.04 0.38 -0.51 4.01 3.93 2o6vG1 GLY 653 HA3 0.01 0.03 0.30 -0.51 4.01 3.85 2o6vG1 ARG 654 H 0.07 0.29 -0.36 -0.55 8.46 7.90 2o6vG1 ARG 654 HA -0.03 0.08 0.64 -0.75 4.34 4.27 2o6vG1 ARG 654 HB2 0.24 0.07 0.08 -0.04 1.90 2.24 2o6vG1 ARG 654 HB3 -0.22 0.07 0.05 -0.04 1.80 1.66 2o6vG1 ARG 654 HG2 0.04 -0.12 -0.02 -0.04 1.67 1.53 2o6vG1 ARG 654 HG3 -0.02 0.00 0.03 -0.04 1.67 1.64 2o6vG1 ARG 654 HD2 -0.13 0.04 -0.01 -0.04 3.22 3.08 2o6vG1 ARG 654 HD3 -0.18 0.01 0.04 -0.04 3.22 3.05 2o6vG1 THR 655 H -0.05 0.08 0.21 -0.55 8.28 7.97 2o6vG1 THR 655 HA 0.01 0.20 0.74 -0.75 4.39 4.58 2o6vG1 THR 655 HB -0.02 0.21 0.05 -0.04 4.32 4.53 2o6vG1 THR 655 HG23 -0.02 0.00 0.03 -0.04 1.22 1.18 2o6vG1 LEU 656 H -0.00 0.70 0.20 -0.55 8.37 8.71 2o6vG1 LEU 656 HA 0.06 0.02 0.32 -0.75 4.35 3.99 2o6vG1 LEU 656 HB2 -0.04 0.02 0.12 -0.04 1.64 1.71 2o6vG1 LEU 656 HB3 -0.07 0.04 -0.07 -0.04 1.64 1.49 2o6vG1 LEU 656 HG -0.02 0.10 -0.12 -0.04 1.64 1.56 2o6vG1 LEU 656 HD13 -0.07 0.01 -0.22 -0.04 0.93 0.61 2o6vG1 LEU 656 HD23 -0.06 -0.02 -0.17 -0.04 0.89 0.60 2o6vG1 SER 657 H -0.02 0.45 0.03 -0.55 8.46 8.38 2o6vG1 SER 657 HA -0.02 0.10 0.38 -0.75 4.49 4.20 2o6vG1 SER 657 HB2 -0.02 0.01 0.03 -0.04 3.95 3.93 2o6vG1 SER 657 HB3 -0.02 -0.01 0.11 -0.04 3.93 3.96 2o6vG1 ASP 658 H -0.07 0.24 -0.44 -0.55 8.40 7.57 2o6vG1 ASP 658 HA -0.11 0.05 0.40 -0.75 4.63 4.21 2o6vG1 ASP 658 HB2 -0.35 0.25 0.10 -0.04 2.71 2.67 2o6vG1 ASP 658 HB3 -0.41 -0.00 0.02 -0.04 2.70 2.27 2o6vG1 TYR 659 H 0.02 0.42 -0.33 -0.55 8.29 7.85 2o6vG1 TYR 659 HA 0.07 0.18 0.78 -0.75 4.56 4.83 2o6vG1 TYR 659 HB2 -0.11 0.06 0.06 -0.04 3.06 3.03 2o6vG1 TYR 659 HB3 0.17 -0.02 0.12 -0.04 2.98 3.20 2o6vG1 TYR 659 HD2 0.03 0.07 -0.05 -0.04 7.15 7.16 2o6vG1 TYR 659 HE2 0.03 0.03 -0.05 -0.04 6.85 6.82 2o6vG1 ASN 660 H 0.04 0.50 -0.48 -0.55 8.53 8.04 2o6vG1 ASN 660 HA 0.03 0.05 0.28 -0.75 4.76 4.36 2o6vG1 ASN 660 HB2 0.08 0.00 -0.16 -0.04 2.88 2.77 2o6vG1 ASN 660 HB3 0.15 0.09 0.02 -0.04 2.79 3.02 2o6vG1 ASN 660 HD21 0.03 -0.05 0.01 -0.04 7.03 6.98 2o6vG1 ASN 660 HD22 0.03 0.07 0.05 -0.04 7.74 7.84 2o6vG1 ILE 661 H -0.05 0.29 -0.46 -0.55 8.25 7.47 2o6vG1 ILE 661 HA -0.30 0.03 0.41 -0.75 4.18 3.56 2o6vG1 ILE 661 HB -0.17 -0.09 -0.02 -0.04 1.89 1.57 2o6vG1 ILE 661 HG12 -1.75 0.01 -0.06 -0.04 1.49 -0.35 2o6vG1 ILE 661 HG13 -0.44 0.05 -0.10 -0.04 1.21 0.68 2o6vG1 ILE 661 HG23 -0.26 -0.01 -0.24 -0.04 0.93 0.38 2o6vG1 ILE 661 HD13 -0.37 -0.03 -0.08 -0.04 0.88 0.36 2o6vG1 GLN 662 H -0.03 0.14 0.15 -0.55 8.47 8.18 2o6vG1 GLN 662 HA -0.04 0.17 0.78 -0.75 4.36 4.52 2o6vG1 GLN 662 HB2 0.00 -0.22 0.20 -0.04 2.15 2.09 2o6vG1 GLN 662 HB3 0.00 0.04 -0.10 -0.04 2.02 1.92 2o6vG1 GLN 662 HG2 0.04 0.24 0.03 -0.04 2.40 2.67 2o6vG1 GLN 662 HG3 0.04 0.05 -0.04 -0.04 2.39 2.40 2o6vG1 GLN 662 HE21 0.04 -0.04 0.01 -0.04 6.97 6.94 2o6vG1 GLN 662 HE22 0.05 0.04 -0.00 -0.04 7.69 7.73 2o6vG1 LYS 663 H -0.01 0.00 0.13 -0.55 8.42 7.99 2o6vG1 LYS 663 HA -0.06 0.16 0.49 -0.75 4.32 4.16 2o6vG1 LYS 663 HB2 0.01 0.01 0.11 -0.04 1.87 1.96 2o6vG1 LYS 663 HB3 -0.02 0.01 0.14 -0.04 1.79 1.88 2o6vG1 LYS 663 HG2 -0.01 0.03 0.09 -0.04 1.46 1.53 2o6vG1 LYS 663 HG3 -0.03 0.01 0.12 -0.04 1.46 1.52 2o6vG1 LYS 663 HD2 -0.01 0.00 0.27 -0.04 1.69 1.91 2o6vG1 LYS 663 HD3 0.00 0.04 0.09 -0.04 1.68 1.78 2o6vG1 LYS 663 HE2 -0.01 0.02 0.05 -0.04 2.99 3.02 2o6vG1 LYS 663 HE3 -0.02 0.03 0.06 -0.04 2.99 3.03 2o6vG1 GLU 664 H -0.11 0.74 0.45 -0.55 8.60 9.13 2o6vG1 GLU 664 HA 0.06 -0.01 0.35 -0.75 4.29 3.93 2o6vG1 GLU 664 HB2 0.10 0.15 -0.29 -0.04 2.09 2.00 2o6vG1 GLU 664 HB3 0.21 -0.03 0.18 -0.04 1.99 2.30 2o6vG1 GLU 664 HG2 0.16 -0.01 -0.02 -0.04 2.34 2.43 2o6vG1 GLU 664 HG3 0.49 -0.01 0.04 -0.04 2.34 2.82 2o6vG1 SER 665 H 0.01 0.43 -0.27 -0.55 8.46 8.09 2o6vG1 SER 665 HA 0.17 0.04 0.46 -0.75 4.49 4.40 2o6vG1 SER 665 HB2 -0.05 0.00 0.04 -0.04 3.95 3.90 2o6vG1 SER 665 HB3 0.07 -0.01 0.06 -0.04 3.93 4.02 2o6vG1 THR 666 H 0.25 0.15 0.22 -0.55 8.28 8.35 2o6vG1 THR 666 HA 0.16 0.22 1.04 -0.75 4.39 5.06 2o6vG1 THR 666 HB 0.09 -0.06 0.13 -0.04 4.32 4.44 2o6vG1 THR 666 HG23 -0.15 -0.02 -0.19 -0.04 1.22 0.83 2o6vG1 LEU 667 H 0.01 0.73 0.40 -0.55 8.37 8.97 2o6vG1 LEU 667 HA 0.18 0.27 1.09 -0.75 4.35 5.13 2o6vG1 LEU 667 HB2 -0.01 -0.04 0.07 -0.04 1.64 1.62 2o6vG1 LEU 667 HB3 0.03 -0.02 0.06 -0.04 1.64 1.66 2o6vG1 LEU 667 HG -0.06 0.02 -0.18 -0.04 1.64 1.38 2o6vG1 LEU 667 HD13 -0.06 -0.02 -0.15 -0.04 0.93 0.65 2o6vG1 LEU 667 HD23 -0.12 0.01 -0.15 -0.04 0.89 0.59 2o6vG1 HIS 668 H 0.16 0.56 0.38 -0.55 8.41 8.97 2o6vG1 HIS 668 HA 0.04 0.33 1.17 -0.75 4.63 5.42 2o6vG1 HIS 668 HB2 0.02 -0.09 0.10 -0.04 3.26 3.26 2o6vG1 HIS 668 HB3 0.02 0.05 -0.03 -0.04 3.20 3.20 2o6vG1 HIS 668 HD2 0.03 -0.03 -0.11 -0.04 6.97 6.81 2o6vG1 HIS 668 HE1 0.01 0.01 -0.09 -0.04 7.75 7.63 2o6vG1 LEU 669 H 0.08 0.80 0.28 -0.55 8.37 8.98 2o6vG1 LEU 669 HA 0.04 0.18 0.89 -0.75 4.35 4.71 2o6vG1 LEU 669 HB2 0.02 -0.00 -0.15 -0.04 1.64 1.47 2o6vG1 LEU 669 HB3 0.03 -0.02 -0.11 -0.04 1.64 1.50 2o6vG1 LEU 669 HG 0.02 -0.06 -0.35 -0.04 1.64 1.21 2o6vG1 LEU 669 HD13 0.02 -0.01 -0.15 -0.04 0.93 0.75 2o6vG1 LEU 669 HD23 0.01 0.00 -0.16 -0.04 0.89 0.71 2o6vG1 VAL 670 H 0.03 0.52 0.21 -0.55 8.24 8.45 2o6vG1 VAL 670 HA 0.03 0.03 0.88 -0.75 4.13 4.31 2o6vG1 VAL 670 HB 0.02 0.10 0.06 -0.04 2.12 2.26 2o6vG1 VAL 670 HG13 0.01 -0.00 -0.14 -0.04 0.97 0.80 2o6vG1 VAL 670 HG23 0.02 -0.02 -0.14 -0.04 0.95 0.77 2o6vG1 LEU 671 H 0.02 0.06 0.11 -0.55 8.37 8.01 2o6vG1 LEU 671 HA 0.01 0.33 0.62 -0.75 4.35 4.56 2o6vG1 LEU 671 HB2 0.01 -0.05 0.00 -0.04 1.64 1.56 2o6vG1 LEU 671 HB3 0.01 0.00 0.04 -0.04 1.64 1.65 2o6vG1 LEU 671 HG 0.01 -0.09 0.01 -0.04 1.64 1.54 2o6vG1 LEU 671 HD13 0.01 0.01 -0.02 -0.04 0.93 0.89 2o6vG1 LEU 671 HD23 0.01 0.01 -0.15 -0.04 0.89 0.73 2o6vG1 ARG 672 H 0.01 0.47 0.08 -0.55 8.46 8.47 2o6vG1 ARG 672 HA 0.01 0.09 0.65 -0.75 4.34 4.33 2o6vG1 ARG 672 HB2 0.01 0.12 -0.19 -0.04 1.90 1.80 2o6vG1 ARG 672 HB3 0.01 0.03 0.23 -0.04 1.80 2.02 2o6vG1 ARG 672 HG2 0.00 -0.07 0.09 -0.04 1.67 1.65 2o6vG1 ARG 672 HG3 0.01 0.05 0.01 -0.04 1.67 1.70 2o6vG1 ARG 672 HD2 0.01 0.08 0.01 -0.04 3.22 3.28 2o6vG1 ARG 672 HD3 0.01 -0.17 0.02 -0.04 3.22 3.04 2o6vG1 LEU 673 H 0.01 0.23 -0.01 -0.55 8.37 8.05 2o6vG1 LEU 673 HA 0.00 0.06 0.70 -0.75 4.35 4.36 2o6vG1 LEU 673 HB2 0.00 0.02 0.07 -0.04 1.64 1.69 2o6vG1 LEU 673 HB3 0.00 0.07 0.16 -0.04 1.64 1.83 2o6vG1 LEU 673 HG 0.00 0.02 0.04 -0.04 1.64 1.67 2o6vG1 LEU 673 HD13 0.01 -0.03 -0.04 -0.04 0.93 0.83 2o6vG1 LEU 673 HD23 0.00 0.02 0.01 -0.04 0.89 0.89 2o6vG1 ARG 674 H 0.00 0.10 -0.43 -0.55 8.46 7.58 2o6vG1 ARG 674 HA 0.00 0.20 0.65 -0.75 4.34 4.44 2o6vG1 ARG 674 HB2 0.00 0.05 0.05 -0.04 1.90 1.97 2o6vG1 ARG 674 HB3 0.00 0.02 0.04 -0.04 1.80 1.83 2o6vG1 ARG 674 HG2 0.00 0.04 -0.01 -0.04 1.67 1.66 2o6vG1 ARG 674 HG3 0.00 -0.19 -0.04 -0.04 1.67 1.41 2o6vG1 ARG 674 HD2 0.00 0.03 -0.04 -0.04 3.22 3.17 2o6vG1 ARG 674 HD3 0.00 0.03 -0.19 -0.04 3.22 3.03 2o6vG1 GLY 675 H 0.00 -0.12 -0.17 -0.55 8.43 7.59 2o6vG1 GLY 675 HA2 0.00 0.21 0.76 -0.51 4.01 4.47 2o6vG1 GLY 675 HA3 0.00 0.03 0.22 -0.51 4.01 3.75 2o6vG1 GLY 676 H 0.00 0.03 0.07 -0.55 8.43 7.99 2o6vG1 GLY 676 HA2 0.00 0.14 0.32 -0.51 4.01 3.97 2o6vG1 GLY 676 HA3 0.00 0.13 0.03 -0.51 4.01 3.66