============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 3 0.900 -5.657 11.123 6.989 -99.200 -91.000 PHE 26 1.000 -11.383 3.696 5.849 -99.200 -91.000 TRP 30 1.040 -0.675 7.608 -8.058 -99.200 -91.000 TRP6 30 1.020 -0.897 8.690 -10.185 -99.200 -91.000 TRP 53 1.040 6.238 -7.670 -7.575 -99.200 -91.000 TRP6 53 1.020 7.890 -7.311 -5.876 -99.200 -91.000 HIS 66 0.900 11.903 3.843 5.456 -99.200 -91.000 HIS 70 0.900 11.710 2.784 9.809 -99.200 -91.000 HIS 75 0.900 0.343 -0.868 17.798 -99.200 -91.000 PHE 81 1.000 4.118 -5.334 -1.788 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j48A12 ALA 627 HA 0.07 -0.01 0.26 -0.75 4.34 3.90 2j48A12 ALA 627 HB3 0.02 -0.01 0.03 -0.04 1.41 1.40 2j48A12 GLY 628 H 0.01 0.15 0.14 -0.55 8.43 8.18 2j48A12 GLY 628 HA2 0.11 0.12 0.59 -0.51 4.01 4.32 2j48A12 GLY 628 HA3 0.11 -0.01 0.31 -0.51 4.01 3.91 2j48A12 HIS 629 H -0.00 0.10 -0.04 -0.55 8.41 7.93 2j48A12 HIS 629 HA 0.08 0.19 0.76 -0.75 4.63 4.91 2j48A12 HIS 629 HB2 0.04 0.15 0.03 -0.04 3.26 3.44 2j48A12 HIS 629 HB3 0.04 -0.08 -0.04 -0.04 3.20 3.08 2j48A12 HIS 629 HD2 0.03 0.07 -0.01 -0.04 6.97 7.02 2j48A12 HIS 629 HE1 0.03 -0.10 -0.04 -0.04 7.75 7.59 2j48A12 ILE 630 H 0.13 0.54 0.34 -0.55 8.25 8.71 2j48A12 ILE 630 HA 0.03 0.18 1.04 -0.75 4.18 4.68 2j48A12 ILE 630 HB 0.04 -0.04 -0.02 -0.04 1.89 1.82 2j48A12 ILE 630 HG12 -0.07 -0.02 -0.20 -0.04 1.49 1.16 2j48A12 ILE 630 HG13 0.00 0.13 -0.34 -0.04 1.21 0.96 2j48A12 ILE 630 HG23 -0.02 0.03 -0.11 -0.04 0.93 0.78 2j48A12 ILE 630 HD13 -0.19 -0.01 -0.15 -0.04 0.88 0.48 2j48A12 LEU 631 H 0.02 0.52 0.33 -0.55 8.37 8.69 2j48A12 LEU 631 HA 0.06 0.11 1.00 -0.75 4.35 4.77 2j48A12 LEU 631 HB2 0.03 0.06 -0.01 -0.04 1.64 1.68 2j48A12 LEU 631 HB3 0.02 0.01 0.14 -0.04 1.64 1.77 2j48A12 LEU 631 HG 0.04 -0.01 -0.24 -0.04 1.64 1.39 2j48A12 LEU 631 HD13 0.03 0.01 -0.01 -0.04 0.93 0.92 2j48A12 LEU 631 HD23 0.02 0.00 -0.11 -0.04 0.89 0.76 2j48A12 LEU 632 H 0.10 0.59 0.32 -0.55 8.37 8.83 2j48A12 LEU 632 HA 0.06 0.36 1.12 -0.75 4.35 5.14 2j48A12 LEU 632 HB2 0.06 0.01 -0.22 -0.04 1.64 1.45 2j48A12 LEU 632 HB3 0.15 -0.03 -0.03 -0.04 1.64 1.69 2j48A12 LEU 632 HG 0.06 0.13 -0.14 -0.04 1.64 1.64 2j48A12 LEU 632 HD13 -0.01 -0.01 -0.17 -0.04 0.93 0.70 2j48A12 LEU 632 HD23 0.09 -0.05 -0.43 -0.04 0.89 0.45 2j48A12 LEU 633 H 0.09 1.09 0.45 -0.55 8.37 9.45 2j48A12 LEU 633 HA 0.20 0.17 1.05 -0.75 4.35 5.02 2j48A12 LEU 633 HB2 0.07 -0.01 -0.02 -0.04 1.64 1.64 2j48A12 LEU 633 HB3 0.09 0.03 0.24 -0.04 1.64 1.96 2j48A12 LEU 633 HG 0.12 0.05 -0.28 -0.04 1.64 1.49 2j48A12 LEU 633 HD13 0.02 -0.04 -0.46 -0.04 0.93 0.41 2j48A12 LEU 633 HD23 0.07 -0.03 -0.06 -0.04 0.89 0.83 2j48A12 GLU 634 H 0.55 0.54 0.28 -0.55 8.60 9.42 2j48A12 GLU 634 HA 0.19 0.05 0.61 -0.75 4.29 4.38 2j48A12 GLU 634 HB2 0.08 0.12 -0.31 -0.04 2.09 1.94 2j48A12 GLU 634 HB3 -0.03 -0.03 -0.20 -0.04 1.99 1.69 2j48A12 GLU 634 HG2 0.02 0.11 -0.13 -0.04 2.34 2.30 2j48A12 GLU 634 HG3 0.06 -0.01 0.10 -0.04 2.34 2.45 2j48A12 GLU 635 H 0.15 0.21 0.15 -0.55 8.60 8.57 2j48A12 GLU 635 HA 0.43 0.13 0.93 -0.75 4.29 5.03 2j48A12 GLU 635 HB2 0.13 -0.02 0.03 -0.04 2.09 2.19 2j48A12 GLU 635 HB3 0.10 0.05 0.12 -0.04 1.99 2.22 2j48A12 GLU 635 HG2 0.13 -0.02 -0.12 -0.04 2.34 2.28 2j48A12 GLU 635 HG3 0.14 -0.01 0.10 -0.04 2.34 2.52 2j48A12 GLU 636 H 0.46 0.16 0.07 -0.55 8.60 8.75 2j48A12 GLU 636 HA 0.11 0.02 0.44 -0.75 4.29 4.11 2j48A12 GLU 636 HB2 0.03 0.14 0.03 -0.04 2.09 2.24 2j48A12 GLU 636 HB3 -0.06 0.01 0.49 -0.04 1.99 2.39 2j48A12 GLU 636 HG2 -0.05 -0.37 -0.02 -0.04 2.34 1.85 2j48A12 GLU 636 HG3 0.01 0.08 0.10 -0.04 2.34 2.49 2j48A12 ASP 637 H 0.12 0.22 0.17 -0.55 8.40 8.36 2j48A12 ASP 637 HA -0.92 0.13 0.39 -0.75 4.63 3.47 2j48A12 ASP 637 HB2 0.07 0.09 0.05 -0.04 2.71 2.88 2j48A12 ASP 637 HB3 0.33 0.05 0.13 -0.04 2.70 3.17 2j48A12 GLU 638 H -0.09 0.06 -0.17 -0.55 8.60 7.85 2j48A12 GLU 638 HA -0.09 0.14 0.41 -0.75 4.29 3.99 2j48A12 GLU 638 HB2 -0.06 -0.04 0.06 -0.04 2.09 2.02 2j48A12 GLU 638 HB3 -0.05 0.09 -0.00 -0.04 1.99 1.98 2j48A12 GLU 638 HG2 -0.03 0.06 0.02 -0.04 2.34 2.35 2j48A12 GLU 638 HG3 -0.02 -0.10 0.05 -0.04 2.34 2.23 2j48A12 ALA 639 H -0.17 0.05 -0.29 -0.55 8.40 7.45 2j48A12 ALA 639 HA -0.12 0.12 0.49 -0.75 4.34 4.08 2j48A12 ALA 639 HB3 -0.11 0.04 0.05 -0.04 1.41 1.35 2j48A12 ALA 640 H -0.56 0.66 -0.10 -0.55 8.40 7.84 2j48A12 ALA 640 HA -0.49 0.05 0.27 -0.75 4.34 3.41 2j48A12 ALA 640 HB3 -2.11 0.05 -0.10 -0.04 1.41 -0.79 2j48A12 THR 641 H -0.44 0.48 -0.30 -0.55 8.28 7.47 2j48A12 THR 641 HA -0.13 0.04 0.38 -0.75 4.39 3.92 2j48A12 THR 641 HB -0.13 0.04 0.11 -0.04 4.32 4.31 2j48A12 THR 641 HG23 -0.04 -0.01 -0.06 -0.04 1.22 1.07 2j48A12 VAL 642 H -0.15 0.35 -0.33 -0.55 8.24 7.57 2j48A12 VAL 642 HA -0.05 0.02 0.37 -0.75 4.13 3.71 2j48A12 VAL 642 HB -0.09 0.13 0.20 -0.04 2.12 2.32 2j48A12 VAL 642 HG13 -0.04 -0.01 -0.13 -0.04 0.97 0.75 2j48A12 VAL 642 HG23 -0.06 -0.01 0.09 -0.04 0.95 0.93 2j48A12 VAL 643 H -0.11 0.47 -0.19 -0.55 8.24 7.86 2j48A12 VAL 643 HA -0.04 0.00 0.35 -0.75 4.13 3.69 2j48A12 VAL 643 HB -0.09 0.12 0.03 -0.04 2.12 2.14 2j48A12 VAL 643 HG13 -0.02 -0.01 -0.15 -0.04 0.97 0.74 2j48A12 VAL 643 HG23 -0.06 0.03 -0.01 -0.04 0.95 0.87 2j48A12 CYS 644 H -0.08 0.44 -0.33 -0.55 8.50 7.98 2j48A12 CYS 644 HA 0.01 0.01 0.36 -0.75 4.58 4.21 2j48A12 CYS 644 HB2 -0.02 0.14 0.16 -0.04 2.97 3.21 2j48A12 CYS 644 HB3 0.03 -0.02 0.05 -0.04 2.97 2.98 2j48A12 GLU 645 H -0.03 0.57 -0.21 -0.55 8.60 8.38 2j48A12 GLU 645 HA 0.00 0.02 0.41 -0.75 4.29 3.97 2j48A12 GLU 645 HB2 -0.02 0.19 0.16 -0.04 2.09 2.38 2j48A12 GLU 645 HB3 -0.01 -0.06 0.02 -0.04 1.99 1.91 2j48A12 GLU 645 HG2 -0.02 0.24 0.05 -0.04 2.34 2.56 2j48A12 GLU 645 HG3 -0.02 -0.07 -0.02 -0.04 2.34 2.19 2j48A12 MET 646 H -0.01 0.40 -0.29 -0.55 8.47 8.02 2j48A12 MET 646 HA 0.01 0.03 0.43 -0.75 4.52 4.24 2j48A12 MET 646 HB2 -0.00 0.14 0.14 -0.04 2.15 2.40 2j48A12 MET 646 HB3 0.00 -0.09 0.01 -0.04 2.03 1.91 2j48A12 MET 646 HG2 -0.01 0.30 0.10 -0.04 2.63 2.97 2j48A12 MET 646 HG3 -0.01 -0.09 -0.06 -0.04 2.56 2.36 2j48A12 MET 646 HE3 -0.00 -0.01 -0.12 -0.04 2.10 1.92 2j48A12 LEU 647 H 0.02 0.57 -0.02 -0.55 8.37 8.40 2j48A12 LEU 647 HA 0.08 0.02 0.43 -0.75 4.35 4.13 2j48A12 LEU 647 HB2 0.04 0.01 0.09 -0.04 1.64 1.74 2j48A12 LEU 647 HB3 0.09 0.10 -0.13 -0.04 1.64 1.65 2j48A12 LEU 647 HG 0.02 -0.01 -0.06 -0.04 1.64 1.54 2j48A12 LEU 647 HD13 0.00 -0.04 -0.08 -0.04 0.93 0.77 2j48A12 LEU 647 HD23 0.00 -0.00 -0.18 -0.04 0.89 0.67 2j48A12 THR 648 H 0.04 0.81 -0.00 -0.55 8.28 8.58 2j48A12 THR 648 HA 0.05 0.22 0.38 -0.75 4.39 4.28 2j48A12 THR 648 HB 0.02 -0.02 0.12 -0.04 4.32 4.40 2j48A12 THR 648 HG23 0.02 -0.03 -0.05 -0.04 1.22 1.11 2j48A12 ALA 649 H 0.02 0.40 -0.43 -0.55 8.40 7.85 2j48A12 ALA 649 HA 0.00 0.01 0.44 -0.75 4.34 4.04 2j48A12 ALA 649 HB3 0.01 0.00 0.11 -0.04 1.41 1.50 2j48A12 ALA 650 H 0.06 0.30 -0.42 -0.55 8.40 7.79 2j48A12 ALA 650 HA 0.06 -0.01 0.44 -0.75 4.34 4.07 2j48A12 ALA 650 HB3 0.21 0.01 0.15 -0.04 1.41 1.73 2j48A12 GLY 651 H -0.01 0.34 -0.84 -0.55 8.43 7.38 2j48A12 GLY 651 HA2 -0.28 0.08 0.66 -0.51 4.01 3.96 2j48A12 GLY 651 HA3 -0.12 -0.00 0.27 -0.51 4.01 3.65 2j48A12 PHE 652 H 0.09 0.18 -0.33 -0.55 8.34 7.73 2j48A12 PHE 652 HA -0.04 0.18 0.80 -0.75 4.62 4.81 2j48A12 PHE 652 HB2 -0.01 -0.07 -0.03 -0.04 3.15 2.99 2j48A12 PHE 652 HB3 -0.02 0.09 -0.06 -0.04 3.06 3.03 2j48A12 PHE 652 HD2 -0.04 0.09 -0.00 -0.04 7.28 7.29 2j48A12 PHE 652 HE2 -0.03 -0.03 -0.01 -0.04 7.38 7.27 2j48A12 PHE 652 HZ -0.02 -0.03 -0.03 -0.04 7.32 7.20 2j48A12 LYS 653 H 0.10 0.30 0.19 -0.55 8.42 8.46 2j48A12 LYS 653 HA 0.08 0.07 0.69 -0.75 4.32 4.40 2j48A12 LYS 653 HB2 0.06 0.05 0.05 -0.04 1.87 1.99 2j48A12 LYS 653 HB3 0.15 0.02 0.09 -0.04 1.79 2.00 2j48A12 LYS 653 HG2 0.10 0.02 -0.10 -0.04 1.46 1.43 2j48A12 LYS 653 HG3 0.07 -0.02 0.01 -0.04 1.46 1.48 2j48A12 LYS 653 HD2 0.16 0.01 -0.10 -0.04 1.69 1.72 2j48A12 LYS 653 HD3 0.08 -0.05 -0.08 -0.04 1.68 1.59 2j48A12 LYS 653 HE2 0.09 0.07 -0.01 -0.04 2.99 3.10 2j48A12 LYS 653 HE3 0.10 -0.01 -0.03 -0.04 2.99 3.00 2j48A12 VAL 654 H 0.09 0.17 0.17 -0.55 8.24 8.12 2j48A12 VAL 654 HA 0.10 0.38 1.02 -0.75 4.13 4.88 2j48A12 VAL 654 HB 0.07 0.05 -0.22 -0.04 2.12 1.98 2j48A12 VAL 654 HG13 0.06 -0.02 0.02 -0.04 0.97 0.99 2j48A12 VAL 654 HG23 0.07 -0.00 -0.31 -0.04 0.95 0.67 2j48A12 ILE 655 H 0.10 0.52 0.29 -0.55 8.25 8.61 2j48A12 ILE 655 HA 0.12 0.13 0.91 -0.75 4.18 4.59 2j48A12 ILE 655 HB 0.06 -0.03 0.12 -0.04 1.89 2.00 2j48A12 ILE 655 HG12 0.06 0.02 -0.13 -0.04 1.49 1.40 2j48A12 ILE 655 HG13 0.08 0.04 -0.17 -0.04 1.21 1.13 2j48A12 ILE 655 HG23 0.04 0.01 -0.12 -0.04 0.93 0.81 2j48A12 ILE 655 HD13 0.02 0.01 -0.08 -0.04 0.88 0.79 2j48A12 TRP 656 H 0.25 0.17 0.14 -0.55 7.97 7.98 2j48A12 TRP 656 HA 0.01 0.37 0.88 -0.75 4.62 5.12 2j48A12 TRP 656 HB2 0.01 0.04 -0.03 -0.04 3.23 3.22 2j48A12 TRP 656 HB3 0.01 -0.03 0.14 -0.04 3.23 3.30 2j48A12 TRP 656 HD1 0.01 0.17 0.10 -0.04 7.22 7.46 2j48A12 TRP 656 HE1 0.01 0.89 0.20 -0.04 10.20 11.26 2j48A12 TRP 656 HE3 0.01 0.06 -0.04 -0.04 7.59 7.57 2j48A12 TRP 656 HZ2 0.01 -0.19 -0.08 -0.04 7.44 7.14 2j48A12 TRP 656 HZ3 0.01 0.01 -0.01 -0.04 7.13 7.09 2j48A12 TRP 656 HH2 0.01 -0.15 -0.09 -0.04 7.19 6.92 2j48A12 LEU 657 H 0.16 0.77 0.45 -0.55 8.37 9.21 2j48A12 LEU 657 HA -0.32 0.16 0.92 -0.75 4.35 4.36 2j48A12 LEU 657 HB2 -0.00 0.09 0.03 -0.04 1.64 1.71 2j48A12 LEU 657 HB3 -0.08 -0.16 -0.02 -0.04 1.64 1.33 2j48A12 LEU 657 HG -0.02 0.02 -0.10 -0.04 1.64 1.49 2j48A12 LEU 657 HD13 -0.09 0.00 -0.07 -0.04 0.93 0.73 2j48A12 LEU 657 HD23 -0.01 0.13 -0.57 -0.04 0.89 0.40 2j48A12 VAL 658 H -0.35 0.20 0.17 -0.55 8.24 7.71 2j48A12 VAL 658 HA -0.17 0.28 0.80 -0.75 4.13 4.29 2j48A12 VAL 658 HB -0.29 0.01 0.08 -0.04 2.12 1.89 2j48A12 VAL 658 HG13 -0.10 -0.01 0.13 -0.04 0.97 0.95 2j48A12 VAL 658 HG23 -0.87 0.00 -0.08 -0.04 0.95 -0.04 2j48A12 ASP 659 H -0.12 0.15 -0.16 -0.55 8.40 7.73 2j48A12 ASP 659 HA -0.04 0.09 0.75 -0.75 4.63 4.68 2j48A12 ASP 659 HB2 -0.07 0.03 0.08 -0.04 2.71 2.71 2j48A12 ASP 659 HB3 -0.05 -0.10 0.04 -0.04 2.70 2.55 2j48A12 GLY 660 H -0.01 0.10 -0.01 -0.55 8.43 7.98 2j48A12 GLY 660 HA2 0.02 0.13 0.16 -0.51 4.01 3.81 2j48A12 GLY 660 HA3 0.01 0.18 0.33 -0.51 4.01 4.02 2j48A12 SER 661 H -0.02 0.01 -0.16 -0.55 8.46 7.74 2j48A12 SER 661 HA -0.05 0.16 0.38 -0.75 4.49 4.23 2j48A12 SER 661 HB2 -0.04 0.12 0.01 -0.04 3.95 3.99 2j48A12 SER 661 HB3 -0.03 0.01 0.09 -0.04 3.93 3.95 2j48A12 THR 662 H -0.04 -0.01 -0.36 -0.55 8.28 7.32 2j48A12 THR 662 HA -0.04 0.11 0.39 -0.75 4.39 4.09 2j48A12 THR 662 HB -0.07 0.05 0.09 -0.04 4.32 4.36 2j48A12 THR 662 HG23 -0.06 0.02 -0.00 -0.04 1.22 1.13 2j48A12 ALA 663 H -0.03 0.34 -0.27 -0.55 8.40 7.90 2j48A12 ALA 663 HA -0.02 0.06 0.37 -0.75 4.34 3.99 2j48A12 ALA 663 HB3 0.00 0.03 0.02 -0.04 1.41 1.42 2j48A12 LEU 664 H -0.02 0.43 -0.14 -0.55 8.37 8.10 2j48A12 LEU 664 HA 0.01 0.09 0.38 -0.75 4.35 4.08 2j48A12 LEU 664 HB2 -0.08 0.06 0.13 -0.04 1.64 1.71 2j48A12 LEU 664 HB3 -0.09 0.04 0.00 -0.04 1.64 1.55 2j48A12 LEU 664 HG -0.00 0.22 0.08 -0.04 1.64 1.89 2j48A12 LEU 664 HD13 -0.16 -0.02 -0.04 -0.04 0.93 0.67 2j48A12 LEU 664 HD23 0.12 0.01 -0.04 -0.04 0.89 0.93 2j48A12 ASP 665 H -0.04 0.37 -0.23 -0.55 8.40 7.95 2j48A12 ASP 665 HA -0.03 0.06 0.38 -0.75 4.63 4.28 2j48A12 ASP 665 HB2 -0.03 0.10 0.14 -0.04 2.71 2.88 2j48A12 ASP 665 HB3 -0.03 -0.01 0.02 -0.04 2.70 2.64 2j48A12 GLN 666 H -0.02 0.35 -0.26 -0.55 8.47 7.99 2j48A12 GLN 666 HA -0.02 0.10 0.64 -0.75 4.36 4.32 2j48A12 GLN 666 HB2 -0.02 0.06 0.09 -0.04 2.15 2.23 2j48A12 GLN 666 HB3 -0.02 -0.02 0.04 -0.04 2.02 1.97 2j48A12 GLN 666 HG2 -0.03 0.00 -0.02 -0.04 2.40 2.31 2j48A12 GLN 666 HG3 -0.03 0.04 0.01 -0.04 2.39 2.37 2j48A12 GLN 666 HE21 -0.03 0.01 -0.03 -0.04 6.97 6.88 2j48A12 GLN 666 HE22 -0.04 -0.04 -0.03 -0.04 7.69 7.55 2j48A12 LEU 667 H -0.01 0.51 -0.14 -0.55 8.37 8.19 2j48A12 LEU 667 HA 0.01 -0.03 0.35 -0.75 4.35 3.92 2j48A12 LEU 667 HB2 0.01 -0.02 -0.03 -0.04 1.64 1.57 2j48A12 LEU 667 HB3 0.01 0.14 0.18 -0.04 1.64 1.93 2j48A12 LEU 667 HG 0.01 0.02 -0.09 -0.04 1.64 1.55 2j48A12 LEU 667 HD13 0.02 -0.02 -0.08 -0.04 0.93 0.80 2j48A12 LEU 667 HD23 0.02 0.00 -0.10 -0.04 0.89 0.77 2j48A12 ASP 668 H -0.00 0.38 -0.30 -0.55 8.40 7.93 2j48A12 ASP 668 HA 0.01 0.09 0.38 -0.75 4.63 4.36 2j48A12 ASP 668 HB2 -0.00 0.08 0.04 -0.04 2.71 2.79 2j48A12 ASP 668 HB3 0.01 -0.02 0.01 -0.04 2.70 2.67 2j48A12 LEU 669 H -0.01 0.16 -0.50 -0.55 8.37 7.47 2j48A12 LEU 669 HA -0.02 0.05 0.49 -0.75 4.35 4.12 2j48A12 LEU 669 HB2 -0.03 0.09 0.18 -0.04 1.64 1.85 2j48A12 LEU 669 HB3 -0.03 -0.05 0.03 -0.04 1.64 1.54 2j48A12 LEU 669 HG -0.02 0.13 0.17 -0.04 1.64 1.88 2j48A12 LEU 669 HD13 -0.02 -0.04 0.01 -0.04 0.93 0.84 2j48A12 LEU 669 HD23 -0.01 -0.02 -0.06 -0.04 0.89 0.75 2j48A12 LEU 670 H -0.02 0.48 0.01 -0.55 8.37 8.29 2j48A12 LEU 670 HA -0.12 0.09 0.53 -0.75 4.35 4.09 2j48A12 LEU 670 HB2 0.00 -0.01 -0.13 -0.04 1.64 1.46 2j48A12 LEU 670 HB3 -0.11 -0.08 -0.02 -0.04 1.64 1.39 2j48A12 LEU 670 HG -0.00 0.19 0.11 -0.04 1.64 1.89 2j48A12 LEU 670 HD13 0.03 -0.04 -0.18 -0.04 0.93 0.70 2j48A12 LEU 670 HD23 -0.03 -0.11 -0.17 -0.04 0.89 0.55 2j48A12 GLN 671 H 0.01 0.30 -0.33 -0.55 8.47 7.90 2j48A12 GLN 671 HA 0.02 0.03 0.32 -0.75 4.36 3.97 2j48A12 GLN 671 HB2 0.03 0.02 -0.38 -0.04 2.15 1.78 2j48A12 GLN 671 HB3 0.03 -0.05 0.16 -0.04 2.02 2.13 2j48A12 GLN 671 HG2 0.02 0.17 0.04 -0.04 2.40 2.59 2j48A12 GLN 671 HG3 0.02 -0.07 -0.01 -0.04 2.39 2.28 2j48A12 GLN 671 HE21 0.02 -0.03 0.05 -0.04 6.97 6.97 2j48A12 GLN 671 HE22 0.03 -0.02 0.00 -0.04 7.69 7.66 2j48A12 PRO 672 HA 0.08 0.23 0.52 -0.51 4.44 4.76 2j48A12 PRO 672 HB2 0.02 -0.03 0.01 -0.04 2.28 2.24 2j48A12 PRO 672 HB3 0.06 -0.03 -0.13 -0.04 2.02 1.89 2j48A12 PRO 672 HG2 0.02 0.02 -0.08 -0.04 2.03 1.95 2j48A12 PRO 672 HG3 0.03 -0.11 -0.05 -0.04 2.03 1.85 2j48A12 PRO 672 HD2 0.02 0.12 0.11 -0.04 3.68 3.89 2j48A12 PRO 672 HD3 0.03 0.01 -0.09 -0.04 3.65 3.55 2j48A12 ILE 673 H 0.02 0.20 0.26 -0.55 8.25 8.18 2j48A12 ILE 673 HA 0.02 0.25 0.73 -0.75 4.18 4.42 2j48A12 ILE 673 HB -0.04 -0.06 0.09 -0.04 1.89 1.84 2j48A12 ILE 673 HG12 0.03 0.09 0.02 -0.04 1.49 1.58 2j48A12 ILE 673 HG13 0.03 0.01 0.05 -0.04 1.21 1.26 2j48A12 ILE 673 HG23 -0.01 0.01 0.07 -0.04 0.93 0.95 2j48A12 ILE 673 HD13 0.01 -0.02 0.04 -0.04 0.88 0.87 2j48A12 VAL 674 H -0.02 0.08 0.10 -0.55 8.24 7.85 2j48A12 VAL 674 HA -0.04 0.34 0.89 -0.75 4.13 4.56 2j48A12 VAL 674 HB -0.08 -0.10 0.00 -0.04 2.12 1.89 2j48A12 VAL 674 HG13 -0.07 0.03 -0.17 -0.04 0.97 0.71 2j48A12 VAL 674 HG23 -0.09 -0.02 -0.27 -0.04 0.95 0.53 2j48A12 ILE 675 H -0.06 0.69 0.21 -0.55 8.25 8.55 2j48A12 ILE 675 HA -0.02 0.18 1.09 -0.75 4.18 4.68 2j48A12 ILE 675 HB -0.05 0.04 0.05 -0.04 1.89 1.89 2j48A12 ILE 675 HG12 0.00 -0.04 -0.16 -0.04 1.49 1.25 2j48A12 ILE 675 HG13 -0.01 0.01 -0.47 -0.04 1.21 0.70 2j48A12 ILE 675 HG23 -0.02 -0.03 -0.19 -0.04 0.93 0.65 2j48A12 ILE 675 HD13 -0.00 0.01 -0.13 -0.04 0.88 0.72 2j48A12 LEU 676 H -0.03 0.90 0.42 -0.55 8.37 9.12 2j48A12 LEU 676 HA -0.15 0.28 1.06 -0.75 4.35 4.78 2j48A12 LEU 676 HB2 -0.01 -0.06 0.15 -0.04 1.64 1.67 2j48A12 LEU 676 HB3 -0.03 -0.03 -0.05 -0.04 1.64 1.49 2j48A12 LEU 676 HG -0.08 0.04 -0.19 -0.04 1.64 1.38 2j48A12 LEU 676 HD13 -0.04 -0.02 -0.28 -0.04 0.93 0.55 2j48A12 LEU 676 HD23 -0.03 -0.02 -0.15 -0.04 0.89 0.65 2j48A12 MET 677 H -0.21 0.71 0.37 -0.55 8.47 8.79 2j48A12 MET 677 HA 0.07 0.22 1.05 -0.75 4.52 5.11 2j48A12 MET 677 HB2 0.03 0.07 0.01 -0.04 2.15 2.22 2j48A12 MET 677 HB3 0.12 -0.08 0.08 -0.04 2.03 2.12 2j48A12 MET 677 HG2 0.04 -0.08 -0.15 -0.04 2.63 2.40 2j48A12 MET 677 HG3 0.00 0.13 -0.68 -0.04 2.56 1.98 2j48A12 MET 677 HE3 -0.07 -0.00 -0.11 -0.04 2.10 1.87 2j48A12 ALA 678 H 0.14 0.41 0.32 -0.55 8.40 8.72 2j48A12 ALA 678 HA 0.20 -0.03 0.57 -0.75 4.34 4.32 2j48A12 ALA 678 HB3 0.12 0.01 0.15 -0.04 1.41 1.64 2j48A12 TRP 679 H 0.34 0.35 0.30 -0.55 7.97 8.42 2j48A12 TRP 679 HA 0.13 0.11 0.77 -0.75 4.62 4.87 2j48A12 TRP 679 HB2 0.09 -0.04 0.02 -0.04 3.23 3.26 2j48A12 TRP 679 HB3 0.05 0.11 0.15 -0.04 3.23 3.50 2j48A12 TRP 679 HD1 -0.01 0.04 -0.23 -0.04 7.22 6.97 2j48A12 TRP 679 HE1 -0.05 -0.07 -0.20 -0.04 10.20 9.84 2j48A12 TRP 679 HE3 -0.19 0.10 0.02 -0.04 7.59 7.48 2j48A12 TRP 679 HZ2 -0.08 -0.15 0.06 -0.04 7.44 7.23 2j48A12 TRP 679 HZ3 -0.19 0.01 -0.01 -0.04 7.13 6.90 2j48A12 TRP 679 HH2 -0.11 -0.04 0.01 -0.04 7.19 7.02 2j48A12 PRO 680 HA -0.22 0.12 0.44 -0.51 4.44 4.26 2j48A12 PRO 680 HB2 -0.01 -0.00 -0.12 -0.04 2.28 2.11 2j48A12 PRO 680 HB3 -0.01 0.04 0.09 -0.04 2.02 2.09 2j48A12 PRO 680 HG2 0.06 -0.00 0.06 -0.04 2.03 2.10 2j48A12 PRO 680 HG3 0.09 0.01 0.13 -0.04 2.03 2.22 2j48A12 PRO 680 HD2 0.12 -0.04 0.13 -0.04 3.68 3.85 2j48A12 PRO 680 HD3 0.24 0.27 0.35 -0.04 3.65 4.47 2j48A12 PRO 681 HA -0.14 0.02 0.36 -0.51 4.44 4.18 2j48A12 PRO 681 HB2 -0.08 0.03 -0.01 -0.04 2.28 2.17 2j48A12 PRO 681 HB3 -0.16 0.03 0.06 -0.04 2.02 1.91 2j48A12 PRO 681 HG2 -0.08 0.02 0.13 -0.04 2.03 2.07 2j48A12 PRO 681 HG3 -0.12 0.05 0.09 -0.04 2.03 2.00 2j48A12 PRO 681 HD2 -0.11 0.07 0.19 -0.04 3.68 3.79 2j48A12 PRO 681 HD3 -0.26 0.20 0.20 -0.04 3.65 3.75 2j48A12 PRO 682 HA 0.01 0.18 0.58 -0.51 4.44 4.70 2j48A12 PRO 682 HB2 0.04 0.00 -0.02 -0.04 2.28 2.26 2j48A12 PRO 682 HB3 0.05 0.06 0.02 -0.04 2.02 2.11 2j48A12 PRO 682 HG2 0.01 -0.22 0.07 -0.04 2.03 1.85 2j48A12 PRO 682 HG3 0.04 0.12 0.01 -0.04 2.03 2.17 2j48A12 PRO 682 HD2 -0.04 -0.17 0.14 -0.04 3.68 3.57 2j48A12 PRO 682 HD3 -0.04 0.62 0.29 -0.04 3.65 4.48 2j48A12 ASP 683 H -0.02 0.04 -0.05 -0.55 8.40 7.83 2j48A12 ASP 683 HA -0.01 0.25 0.59 -0.75 4.63 4.70 2j48A12 ASP 683 HB2 -0.01 -0.27 0.15 -0.04 2.71 2.54 2j48A12 ASP 683 HB3 -0.01 0.03 0.12 -0.04 2.70 2.79 2j48A12 GLN 684 H -0.02 -0.16 0.26 -0.55 8.47 8.01 2j48A12 GLN 684 HA -0.04 0.15 0.44 -0.75 4.36 4.16 2j48A12 GLN 684 HB2 -0.02 0.36 -0.01 -0.04 2.15 2.44 2j48A12 GLN 684 HB3 -0.02 -0.04 -0.09 -0.04 2.02 1.83 2j48A12 GLN 684 HG2 -0.02 -0.07 -0.02 -0.04 2.40 2.25 2j48A12 GLN 684 HG3 -0.03 0.04 0.15 -0.04 2.39 2.52 2j48A12 GLN 684 HE21 -0.01 -0.02 0.00 -0.04 6.97 6.90 2j48A12 GLN 684 HE22 -0.01 0.04 -0.00 -0.04 7.69 7.67 2j48A12 SER 685 H -0.01 0.06 0.26 -0.55 8.46 8.22 2j48A12 SER 685 HA -0.01 0.22 0.51 -0.75 4.49 4.45 2j48A12 SER 685 HB2 -0.02 0.17 0.20 -0.04 3.95 4.26 2j48A12 SER 685 HB3 -0.01 -0.07 0.21 -0.04 3.93 4.02 2j48A12 CYS 686 H 0.00 0.01 -0.09 -0.55 8.50 7.87 2j48A12 CYS 686 HA 0.05 0.06 0.40 -0.75 4.58 4.34 2j48A12 CYS 686 HB2 0.07 0.17 0.03 -0.04 2.97 3.20 2j48A12 CYS 686 HB3 0.02 -0.13 0.08 -0.04 2.97 2.90 2j48A12 LEU 687 H -0.01 0.08 -0.45 -0.55 8.37 7.45 2j48A12 LEU 687 HA 0.01 0.16 0.41 -0.75 4.35 4.17 2j48A12 LEU 687 HB2 -0.02 0.15 0.13 -0.04 1.64 1.86 2j48A12 LEU 687 HB3 -0.02 0.04 0.04 -0.04 1.64 1.66 2j48A12 LEU 687 HG -0.07 -0.21 -0.00 -0.04 1.64 1.32 2j48A12 LEU 687 HD13 -0.08 0.02 0.03 -0.04 0.93 0.86 2j48A12 LEU 687 HD23 -0.19 0.03 -0.06 -0.04 0.89 0.64 2j48A12 LEU 688 H 0.02 0.21 -0.17 -0.55 8.37 7.87 2j48A12 LEU 688 HA 0.04 0.11 0.47 -0.75 4.35 4.22 2j48A12 LEU 688 HB2 0.01 0.04 0.09 -0.04 1.64 1.74 2j48A12 LEU 688 HB3 0.01 -0.00 0.16 -0.04 1.64 1.76 2j48A12 LEU 688 HG 0.01 0.14 0.03 -0.04 1.64 1.79 2j48A12 LEU 688 HD13 -0.00 -0.00 -0.28 -0.04 0.93 0.60 2j48A12 LEU 688 HD23 -0.02 -0.05 0.04 -0.04 0.89 0.83 2j48A12 LEU 689 H 0.05 0.35 -0.24 -0.55 8.37 7.98 2j48A12 LEU 689 HA 0.09 0.03 0.34 -0.75 4.35 4.06 2j48A12 LEU 689 HB2 0.05 -0.19 0.07 -0.04 1.64 1.53 2j48A12 LEU 689 HB3 0.09 0.22 0.11 -0.04 1.64 2.03 2j48A12 LEU 689 HG 0.09 0.00 0.02 -0.04 1.64 1.71 2j48A12 LEU 689 HD13 0.05 0.03 0.01 -0.04 0.93 0.97 2j48A12 LEU 689 HD23 0.09 0.05 -0.28 -0.04 0.89 0.71 2j48A12 LEU 690 H 0.12 0.35 -0.34 -0.55 8.37 7.95 2j48A12 LEU 690 HA 0.19 0.08 0.35 -0.75 4.35 4.21 2j48A12 LEU 690 HB2 0.24 0.04 0.10 -0.04 1.64 1.98 2j48A12 LEU 690 HB3 0.14 0.15 0.14 -0.04 1.64 2.03 2j48A12 LEU 690 HG 0.16 -0.02 -0.22 -0.04 1.64 1.53 2j48A12 LEU 690 HD13 0.32 0.01 -0.01 -0.04 0.93 1.20 2j48A12 LEU 690 HD23 0.26 -0.02 -0.02 -0.04 0.89 1.07 2j48A12 GLN 691 H 0.10 0.30 -0.27 -0.55 8.47 8.05 2j48A12 GLN 691 HA 0.09 0.04 0.40 -0.75 4.36 4.13 2j48A12 GLN 691 HB2 0.08 0.13 0.18 -0.04 2.15 2.50 2j48A12 GLN 691 HB3 0.08 -0.03 0.03 -0.04 2.02 2.06 2j48A12 GLN 691 HG2 0.06 -0.02 0.03 -0.04 2.40 2.43 2j48A12 GLN 691 HG3 0.07 0.23 0.13 -0.04 2.39 2.77 2j48A12 GLN 691 HE21 0.03 0.01 -0.03 -0.04 6.97 6.94 2j48A12 GLN 691 HE22 0.02 -0.04 -0.03 -0.04 7.69 7.61 2j48A12 HIS 692 H 0.17 0.50 -0.17 -0.55 8.41 8.37 2j48A12 HIS 692 HA 0.07 -0.00 0.39 -0.75 4.63 4.33 2j48A12 HIS 692 HB2 0.01 -0.04 0.09 -0.04 3.26 3.28 2j48A12 HIS 692 HB3 0.00 0.14 0.13 -0.04 3.20 3.43 2j48A12 HIS 692 HD2 0.06 -0.03 0.03 -0.04 6.97 6.99 2j48A12 HIS 692 HE1 -0.35 0.04 -0.06 -0.04 7.75 7.35 2j48A12 LEU 693 H 0.09 0.51 -0.17 -0.55 8.37 8.26 2j48A12 LEU 693 HA -0.09 0.04 0.31 -0.75 4.35 3.85 2j48A12 LEU 693 HB2 0.09 0.13 0.09 -0.04 1.64 1.92 2j48A12 LEU 693 HB3 0.05 0.06 -0.02 -0.04 1.64 1.69 2j48A12 LEU 693 HG 0.08 0.21 0.07 -0.04 1.64 1.96 2j48A12 LEU 693 HD13 0.08 -0.03 -0.11 -0.04 0.93 0.83 2j48A12 LEU 693 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.76 2j48A12 ARG 694 H 0.07 0.36 -0.39 -0.55 8.46 7.95 2j48A12 ARG 694 HA 0.04 0.07 0.42 -0.75 4.34 4.13 2j48A12 ARG 694 HB2 0.07 0.00 0.11 -0.04 1.90 2.04 2j48A12 ARG 694 HB3 0.06 0.14 0.15 -0.04 1.80 2.11 2j48A12 ARG 694 HG2 0.03 -0.00 -0.16 -0.04 1.67 1.50 2j48A12 ARG 694 HG3 0.04 0.01 0.05 -0.04 1.67 1.72 2j48A12 ARG 694 HD2 0.04 -0.02 -0.02 -0.04 3.22 3.19 2j48A12 ARG 694 HD3 0.03 -0.04 -0.03 -0.04 3.22 3.14 2j48A12 GLU 695 H 0.07 0.43 -0.13 -0.55 8.60 8.42 2j48A12 GLU 695 HA 0.02 0.02 0.48 -0.75 4.29 4.06 2j48A12 GLU 695 HB2 0.20 0.14 0.17 -0.04 2.09 2.57 2j48A12 GLU 695 HB3 0.08 -0.05 0.05 -0.04 1.99 2.02 2j48A12 GLU 695 HG2 0.06 -0.04 0.03 -0.04 2.34 2.35 2j48A12 GLU 695 HG3 0.09 0.15 0.07 -0.04 2.34 2.61 2j48A12 HIS 696 H 0.08 0.45 -0.22 -0.55 8.41 8.16 2j48A12 HIS 696 HA -0.06 0.09 0.71 -0.75 4.63 4.62 2j48A12 HIS 696 HB2 -0.27 0.05 0.04 -0.04 3.26 3.04 2j48A12 HIS 696 HB3 -0.11 0.04 0.10 -0.04 3.20 3.19 2j48A12 HIS 696 HD2 -0.21 0.01 -0.09 -0.04 6.97 6.63 2j48A12 HIS 696 HE1 0.07 -0.03 -0.03 -0.04 7.75 7.72 2j48A12 GLN 697 H 0.03 0.14 -0.52 -0.55 8.47 7.56 2j48A12 GLN 697 HA 0.02 0.08 0.44 -0.75 4.36 4.15 2j48A12 GLN 697 HB2 0.03 0.02 0.18 -0.04 2.15 2.33 2j48A12 GLN 697 HB3 0.01 0.04 0.13 -0.04 2.02 2.17 2j48A12 GLN 697 HG2 0.01 -0.01 -0.12 -0.04 2.40 2.24 2j48A12 GLN 697 HG3 0.02 0.05 0.07 -0.04 2.39 2.49 2j48A12 GLN 697 HE21 0.01 0.08 0.01 -0.04 6.97 7.03 2j48A12 GLN 697 HE22 0.01 -0.10 0.01 -0.04 7.69 7.57 2j48A12 ALA 698 H -0.01 0.15 -0.35 -0.55 8.40 7.64 2j48A12 ALA 698 HA -0.01 0.11 0.50 -0.75 4.34 4.19 2j48A12 ALA 698 HB3 -0.02 -0.02 0.05 -0.04 1.41 1.38 2j48A12 ASP 699 H -0.01 0.31 -0.77 -0.55 8.40 7.38 2j48A12 ASP 699 HA -0.02 -0.05 0.44 -0.75 4.63 4.25 2j48A12 ASP 699 HB2 0.01 -0.12 0.09 -0.04 2.71 2.64 2j48A12 ASP 699 HB3 -0.02 -0.06 0.16 -0.04 2.70 2.75 2j48A12 PRO 700 HA 0.05 0.01 0.37 -0.51 4.44 4.36 2j48A12 PRO 700 HB2 0.15 0.03 -0.04 -0.04 2.28 2.39 2j48A12 PRO 700 HB3 0.08 -0.03 0.12 -0.04 2.02 2.15 2j48A12 PRO 700 HG2 0.05 0.03 0.07 -0.04 2.03 2.14 2j48A12 PRO 700 HG3 0.03 -0.03 0.09 -0.04 2.03 2.08 2j48A12 PRO 700 HD2 0.02 0.05 0.22 -0.04 3.68 3.92 2j48A12 PRO 700 HD3 0.01 0.13 0.21 -0.04 3.65 3.96 2j48A12 HIS 701 H 0.01 0.02 0.17 -0.55 8.41 8.06 2j48A12 HIS 701 HA 0.00 0.01 0.36 -0.75 4.63 4.25 2j48A12 HIS 701 HB2 0.01 0.07 -0.28 -0.04 3.26 3.02 2j48A12 HIS 701 HB3 0.01 0.01 0.18 -0.04 3.20 3.36 2j48A12 HIS 701 HD2 0.00 -0.09 -0.04 -0.04 6.97 6.80 2j48A12 HIS 701 HE1 0.00 -0.01 0.03 -0.04 7.75 7.73 2j48A12 PRO 702 HA 0.04 0.08 0.34 -0.51 4.44 4.39 2j48A12 PRO 702 HB2 0.01 -0.01 -0.01 -0.04 2.28 2.23 2j48A12 PRO 702 HB3 0.01 0.21 0.13 -0.04 2.02 2.34 2j48A12 PRO 702 HG2 -0.02 -0.07 0.09 -0.04 2.03 2.00 2j48A12 PRO 702 HG3 -0.01 0.05 0.09 -0.04 2.03 2.12 2j48A12 PRO 702 HD2 -0.06 -0.08 0.20 -0.04 3.68 3.70 2j48A12 PRO 702 HD3 0.00 0.23 0.05 -0.04 3.65 3.89 2j48A12 PRO 703 HA 0.01 0.15 0.55 -0.51 4.44 4.63 2j48A12 PRO 703 HB2 -0.01 -0.12 -0.24 -0.04 2.28 1.87 2j48A12 PRO 703 HB3 0.01 0.11 0.01 -0.04 2.02 2.11 2j48A12 PRO 703 HG2 0.00 -0.10 -0.04 -0.04 2.03 1.86 2j48A12 PRO 703 HG3 0.01 0.01 -0.01 -0.04 2.03 2.00 2j48A12 PRO 703 HD2 0.02 0.05 0.17 -0.04 3.68 3.89 2j48A12 PRO 703 HD3 0.03 0.24 0.21 -0.04 3.65 4.09 2j48A12 LEU 704 H -0.02 0.33 0.31 -0.55 8.37 8.44 2j48A12 LEU 704 HA -0.02 0.13 0.59 -0.75 4.35 4.30 2j48A12 LEU 704 HB2 -0.05 -0.10 0.07 -0.04 1.64 1.52 2j48A12 LEU 704 HB3 -0.04 -0.05 -0.00 -0.04 1.64 1.51 2j48A12 LEU 704 HG -0.03 0.05 0.12 -0.04 1.64 1.74 2j48A12 LEU 704 HD13 -0.03 -0.06 -0.03 -0.04 0.93 0.76 2j48A12 LEU 704 HD23 -0.02 0.03 -0.06 -0.04 0.89 0.80 2j48A12 VAL 705 H -0.03 0.19 0.27 -0.55 8.24 8.12 2j48A12 VAL 705 HA -0.15 0.32 1.10 -0.75 4.13 4.64 2j48A12 VAL 705 HB -0.02 -0.07 0.18 -0.04 2.12 2.17 2j48A12 VAL 705 HG13 -0.56 0.02 -0.06 -0.04 0.97 0.34 2j48A12 VAL 705 HG23 -0.02 0.05 -0.14 -0.04 0.95 0.79 2j48A12 LEU 706 H -0.25 0.49 0.30 -0.55 8.37 8.36 2j48A12 LEU 706 HA -0.09 0.43 1.06 -0.75 4.35 4.99 2j48A12 LEU 706 HB2 -0.10 -0.08 -0.01 -0.04 1.64 1.41 2j48A12 LEU 706 HB3 -0.05 -0.04 -0.13 -0.04 1.64 1.39 2j48A12 LEU 706 HG -0.06 0.08 -0.43 -0.04 1.64 1.19 2j48A12 LEU 706 HD13 -0.08 0.00 -0.28 -0.04 0.93 0.52 2j48A12 LEU 706 HD23 -0.04 -0.01 -0.18 -0.04 0.89 0.61 2j48A12 PHE 707 H 0.12 0.47 0.35 -0.55 8.34 8.72 2j48A12 PHE 707 HA 0.08 0.42 1.07 -0.75 4.62 5.44 2j48A12 PHE 707 HB2 -0.07 -0.04 0.09 -0.04 3.15 3.09 2j48A12 PHE 707 HB3 0.09 0.05 -0.05 -0.04 3.06 3.11 2j48A12 PHE 707 HD2 0.11 0.10 -0.11 -0.04 7.28 7.34 2j48A12 PHE 707 HE2 0.11 -0.01 -0.08 -0.04 7.38 7.35 2j48A12 PHE 707 HZ 0.07 -0.01 -0.09 -0.04 7.32 7.26 2j48A12 LEU 708 H 0.22 0.32 0.16 -0.55 8.37 8.53 2j48A12 LEU 708 HA 0.09 0.31 0.74 -0.75 4.35 4.74 2j48A12 LEU 708 HB2 0.11 -0.13 0.02 -0.04 1.64 1.60 2j48A12 LEU 708 HB3 0.06 -0.00 0.04 -0.04 1.64 1.69 2j48A12 LEU 708 HG 0.05 0.04 -0.26 -0.04 1.64 1.43 2j48A12 LEU 708 HD13 0.01 -0.02 -0.16 -0.04 0.93 0.73 2j48A12 LEU 708 HD23 0.02 0.02 -0.26 -0.04 0.89 0.63 2j48A12 GLY 709 H 0.08 0.27 0.19 -0.55 8.43 8.42 2j48A12 GLY 709 HA2 0.14 -0.03 0.71 -0.51 4.01 4.32 2j48A12 GLY 709 HA3 0.08 0.06 0.41 -0.51 4.01 4.05 2j48A12 GLU 710 H 0.19 0.02 0.16 -0.55 8.60 8.42 2j48A12 GLU 710 HA 0.06 0.14 0.61 -0.75 4.29 4.35 2j48A12 GLU 710 HB2 0.22 -0.07 0.05 -0.04 2.09 2.24 2j48A12 GLU 710 HB3 0.11 0.12 0.01 -0.04 1.99 2.19 2j48A12 GLU 710 HG2 0.06 0.04 -0.01 -0.04 2.34 2.39 2j48A12 GLU 710 HG3 0.08 -0.10 -0.01 -0.04 2.34 2.27 2j48A12 PRO 711 HA -0.38 0.10 0.34 -0.51 4.44 4.00 2j48A12 PRO 711 HB2 -0.19 0.13 -0.07 -0.04 2.28 2.10 2j48A12 PRO 711 HB3 -0.13 0.01 0.00 -0.04 2.02 1.86 2j48A12 PRO 711 HG2 -0.06 0.04 0.02 -0.04 2.03 1.99 2j48A12 PRO 711 HG3 -0.05 0.01 0.03 -0.04 2.03 1.97 2j48A12 PRO 711 HD2 0.01 0.02 0.16 -0.04 3.68 3.84 2j48A12 PRO 711 HD3 -0.01 0.16 0.14 -0.04 3.65 3.90 2j48A12 PRO 712 HA -0.40 0.01 0.30 -0.51 4.44 3.84 2j48A12 PRO 712 HB2 -0.53 0.10 -0.07 -0.04 2.28 1.73 2j48A12 PRO 712 HB3 -0.95 -0.05 0.09 -0.04 2.02 1.07 2j48A12 PRO 712 HG2 -1.03 0.03 -0.12 -0.04 2.03 0.87 2j48A12 PRO 712 HG3 -2.85 0.07 0.02 -0.04 2.03 -0.77 2j48A12 PRO 712 HD2 -0.65 0.10 0.08 -0.04 3.68 3.17 2j48A12 PRO 712 HD3 -1.27 0.20 0.13 -0.04 3.65 2.68 2j48A12 VAL 713 H 0.18 0.04 0.16 -0.55 8.24 8.06 2j48A12 VAL 713 HA 0.00 0.19 0.53 -0.75 4.13 4.10 2j48A12 VAL 713 HB 0.10 -0.08 0.15 -0.04 2.12 2.24 2j48A12 VAL 713 HG13 0.03 -0.00 -0.06 -0.04 0.97 0.89 2j48A12 VAL 713 HG23 0.11 0.02 0.02 -0.04 0.95 1.06 2j48A12 ASP 714 H 0.02 -0.02 0.03 -0.55 8.40 7.88 2j48A12 ASP 714 HA -0.01 0.18 0.52 -0.75 4.63 4.56 2j48A12 ASP 714 HB2 -0.00 -0.03 0.12 -0.04 2.71 2.76 2j48A12 ASP 714 HB3 -0.01 -0.07 0.07 -0.04 2.70 2.64 2j48A12 PRO 715 HA -0.08 0.18 0.41 -0.51 4.44 4.44 2j48A12 PRO 715 HB2 -0.04 0.05 0.02 -0.04 2.28 2.27 2j48A12 PRO 715 HB3 -0.04 0.10 0.09 -0.04 2.02 2.13 2j48A12 PRO 715 HG2 -0.02 0.02 0.03 -0.04 2.03 2.02 2j48A12 PRO 715 HG3 -0.02 0.08 0.08 -0.04 2.03 2.12 2j48A12 PRO 715 HD2 -0.02 0.03 0.23 -0.04 3.68 3.88 2j48A12 PRO 715 HD3 -0.02 0.28 0.27 -0.04 3.65 4.13 2j48A12 LEU 716 H -0.04 0.08 -0.28 -0.55 8.37 7.58 2j48A12 LEU 716 HA -0.03 0.17 0.44 -0.75 4.35 4.17 2j48A12 LEU 716 HB2 -0.01 0.01 0.06 -0.04 1.64 1.66 2j48A12 LEU 716 HB3 -0.02 -0.05 0.01 -0.04 1.64 1.54 2j48A12 LEU 716 HG -0.01 0.05 -0.16 -0.04 1.64 1.48 2j48A12 LEU 716 HD13 -0.01 0.02 0.02 -0.04 0.93 0.92 2j48A12 LEU 716 HD23 0.01 0.00 -0.05 -0.04 0.89 0.81 2j48A12 LEU 717 H -0.09 0.10 -0.30 -0.55 8.37 7.54 2j48A12 LEU 717 HA -0.08 0.15 0.45 -0.75 4.35 4.12 2j48A12 LEU 717 HB2 -0.33 0.07 0.02 -0.04 1.64 1.36 2j48A12 LEU 717 HB3 -0.35 0.06 -0.00 -0.04 1.64 1.31 2j48A12 LEU 717 HG -0.04 -0.13 -0.01 -0.04 1.64 1.42 2j48A12 LEU 717 HD13 0.09 -0.00 0.01 -0.04 0.93 0.98 2j48A12 LEU 717 HD23 0.01 0.02 -0.09 -0.04 0.89 0.80 2j48A12 THR 718 H -0.16 0.10 -0.35 -0.55 8.28 7.31 2j48A12 THR 718 HA -0.19 0.06 0.34 -0.75 4.39 3.85 2j48A12 THR 718 HB -0.10 0.07 0.07 -0.04 4.32 4.32 2j48A12 THR 718 HG23 -0.09 0.01 -0.10 -0.04 1.22 1.00 2j48A12 ALA 719 H -0.07 0.32 -0.28 -0.55 8.40 7.84 2j48A12 ALA 719 HA -0.03 0.07 0.39 -0.75 4.34 4.01 2j48A12 ALA 719 HB3 -0.03 -0.01 0.06 -0.04 1.41 1.39 2j48A12 GLN 720 H -0.03 0.15 -0.40 -0.55 8.47 7.65 2j48A12 GLN 720 HA 0.01 0.06 0.44 -0.75 4.36 4.12 2j48A12 GLN 720 HB2 0.00 -0.01 0.11 -0.04 2.15 2.21 2j48A12 GLN 720 HB3 0.03 -0.03 0.03 -0.04 2.02 2.01 2j48A12 GLN 720 HG2 0.01 -0.00 0.01 -0.04 2.40 2.37 2j48A12 GLN 720 HG3 -0.01 0.18 0.10 -0.04 2.39 2.62 2j48A12 GLN 720 HE21 0.01 0.00 -0.02 -0.04 6.97 6.92 2j48A12 GLN 720 HE22 0.02 -0.08 -0.04 -0.04 7.69 7.55 2j48A12 ALA 721 H -0.01 0.18 -0.45 -0.55 8.40 7.58 2j48A12 ALA 721 HA 0.19 -0.04 0.49 -0.75 4.34 4.23 2j48A12 ALA 721 HB3 0.14 0.02 0.05 -0.04 1.41 1.58 2j48A12 SER 722 H 0.05 0.34 0.40 -0.55 8.46 8.71 2j48A12 SER 722 HA 0.00 0.19 0.66 -0.75 4.49 4.59 2j48A12 SER 722 HB2 -0.01 -0.17 0.26 -0.04 3.95 4.00 2j48A12 SER 722 HB3 -0.02 0.02 0.00 -0.04 3.93 3.88 2j48A12 ALA 723 H 0.04 0.37 0.24 -0.55 8.40 8.50 2j48A12 ALA 723 HA 0.01 0.11 0.38 -0.75 4.34 4.08 2j48A12 ALA 723 HB3 -0.01 0.00 -0.10 -0.04 1.41 1.27 2j48A12 ILE 724 H 0.01 0.23 0.08 -0.55 8.25 8.02 2j48A12 ILE 724 HA 0.08 0.11 0.84 -0.75 4.18 4.45 2j48A12 ILE 724 HB -0.02 -0.04 0.04 -0.04 1.89 1.83 2j48A12 ILE 724 HG12 0.18 0.05 -0.06 -0.04 1.49 1.61 2j48A12 ILE 724 HG13 0.04 -0.09 -0.72 -0.04 1.21 0.39 2j48A12 ILE 724 HG23 -0.01 0.05 -0.22 -0.04 0.93 0.70 2j48A12 ILE 724 HD13 -0.20 -0.01 -0.08 -0.04 0.88 0.56 2j48A12 LEU 725 H 0.04 0.45 0.13 -0.55 8.37 8.44 2j48A12 LEU 725 HA 0.01 0.13 0.94 -0.75 4.35 4.67 2j48A12 LEU 725 HB2 0.02 -0.03 -0.06 -0.04 1.64 1.52 2j48A12 LEU 725 HB3 0.01 0.07 -0.08 -0.04 1.64 1.60 2j48A12 LEU 725 HG 0.00 -0.05 -0.26 -0.04 1.64 1.30 2j48A12 LEU 725 HD13 -0.01 0.00 -0.10 -0.04 0.93 0.78 2j48A12 LEU 725 HD23 -0.00 0.06 -0.18 -0.04 0.89 0.72 2j48A12 SER 726 H 0.01 0.14 0.15 -0.55 8.46 8.21 2j48A12 SER 726 HA 0.04 0.48 0.52 -0.75 4.49 4.77 2j48A12 SER 726 HB2 0.01 -0.05 0.10 -0.04 3.95 3.97 2j48A12 SER 726 HB3 0.02 -0.03 0.04 -0.04 3.93 3.92 2j48A12 LYS 727 H 0.01 0.13 -0.04 -0.55 8.42 7.96 2j48A12 LYS 727 HA 0.01 0.15 0.70 -0.75 4.32 4.43 2j48A12 LYS 727 HB2 0.00 0.09 -0.09 -0.04 1.87 1.84 2j48A12 LYS 727 HB3 0.01 0.03 -0.02 -0.04 1.79 1.77 2j48A12 LYS 727 HG2 0.01 -0.00 -0.22 -0.04 1.46 1.20 2j48A12 LYS 727 HG3 0.01 -0.06 0.03 -0.04 1.46 1.39 2j48A12 LYS 727 HD2 0.00 0.04 -0.11 -0.04 1.69 1.58 2j48A12 LYS 727 HD3 0.00 0.01 -0.06 -0.04 1.68 1.59 2j48A12 LYS 727 HE2 0.00 0.00 -0.04 -0.04 2.99 2.91 2j48A12 LYS 727 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 2j48A12 PRO 728 HA -0.00 0.04 0.34 -0.51 4.44 4.30 2j48A12 PRO 728 HB2 -0.01 0.03 -0.07 -0.04 2.28 2.18 2j48A12 PRO 728 HB3 -0.01 0.02 0.03 -0.04 2.02 2.01 2j48A12 PRO 728 HG2 -0.01 0.03 0.07 -0.04 2.03 2.08 2j48A12 PRO 728 HG3 -0.02 0.02 0.04 -0.04 2.03 2.02 2j48A12 PRO 728 HD2 -0.00 0.10 0.20 -0.04 3.68 3.94 2j48A12 PRO 728 HD3 -0.00 0.14 0.11 -0.04 3.65 3.85 2j48A12 LEU 729 H -0.00 0.23 0.13 -0.55 8.37 8.18 2j48A12 LEU 729 HA -0.00 0.00 0.38 -0.75 4.35 3.98 2j48A12 LEU 729 HB2 -0.00 0.25 -0.01 -0.04 1.64 1.83 2j48A12 LEU 729 HB3 -0.00 0.04 -0.17 -0.04 1.64 1.47 2j48A12 LEU 729 HG -0.00 0.01 -0.15 -0.04 1.64 1.45 2j48A12 LEU 729 HD13 -0.00 -0.02 0.09 -0.04 0.93 0.96 2j48A12 LEU 729 HD23 -0.00 0.00 -0.05 -0.04 0.89 0.81 2j48A12 ASP 730 H -0.00 0.15 0.12 -0.55 8.40 8.13 2j48A12 ASP 730 HA 0.00 0.05 0.42 -0.75 4.63 4.35 2j48A12 ASP 730 HB2 -0.00 0.13 -0.37 -0.04 2.71 2.44 2j48A12 ASP 730 HB3 -0.00 -0.13 0.32 -0.04 2.70 2.85 2j48A12 PRO 731 HA 0.00 0.08 0.26 -0.51 4.44 4.27 2j48A12 PRO 731 HB2 0.02 0.09 -0.06 -0.04 2.28 2.28 2j48A12 PRO 731 HB3 0.02 0.11 0.03 -0.04 2.02 2.14 2j48A12 PRO 731 HG2 0.01 0.11 0.03 -0.04 2.03 2.14 2j48A12 PRO 731 HG3 0.01 0.04 -0.00 -0.04 2.03 2.03 2j48A12 PRO 731 HD2 0.01 0.14 0.17 -0.04 3.68 3.95 2j48A12 PRO 731 HD3 0.00 -0.01 0.10 -0.04 3.65 3.70 2j48A12 GLN 732 H 0.01 0.01 -0.72 -0.55 8.47 7.22 2j48A12 GLN 732 HA 0.02 0.14 0.43 -0.75 4.36 4.20 2j48A12 GLN 732 HB2 0.00 -0.02 0.02 -0.04 2.15 2.11 2j48A12 GLN 732 HB3 0.01 0.06 0.01 -0.04 2.02 2.06 2j48A12 GLN 732 HG2 0.01 0.08 -0.01 -0.04 2.40 2.44 2j48A12 GLN 732 HG3 0.01 -0.09 -0.01 -0.04 2.39 2.26 2j48A12 GLN 732 HE21 0.01 0.03 -0.01 -0.04 6.97 6.96 2j48A12 GLN 732 HE22 0.01 0.01 -0.00 -0.04 7.69 7.66 2j48A12 LEU 733 H -0.00 0.48 -0.06 -0.55 8.37 8.24 2j48A12 LEU 733 HA -0.01 0.08 0.45 -0.75 4.35 4.12 2j48A12 LEU 733 HB2 -0.00 -0.04 0.15 -0.04 1.64 1.71 2j48A12 LEU 733 HB3 -0.01 0.11 0.14 -0.04 1.64 1.85 2j48A12 LEU 733 HG -0.01 -0.01 -0.17 -0.04 1.64 1.41 2j48A12 LEU 733 HD13 -0.01 -0.00 0.03 -0.04 0.93 0.91 2j48A12 LEU 733 HD23 -0.01 0.00 -0.03 -0.04 0.89 0.82 2j48A12 LEU 734 H -0.01 0.19 -0.23 -0.55 8.37 7.78 2j48A12 LEU 734 HA -0.03 0.06 0.30 -0.75 4.35 3.92 2j48A12 LEU 734 HB2 -0.02 -0.04 0.02 -0.04 1.64 1.56 2j48A12 LEU 734 HB3 -0.02 0.17 0.06 -0.04 1.64 1.80 2j48A12 LEU 734 HG -0.07 0.03 -0.27 -0.04 1.64 1.29 2j48A12 LEU 734 HD13 -0.04 -0.01 -0.09 -0.04 0.93 0.75 2j48A12 LEU 734 HD23 -0.03 -0.00 -0.11 -0.04 0.89 0.70 2j48A12 LEU 735 H -0.01 0.33 -0.33 -0.55 8.37 7.82 2j48A12 LEU 735 HA -0.08 0.05 0.39 -0.75 4.35 3.96 2j48A12 LEU 735 HB2 0.03 0.04 0.12 -0.04 1.64 1.79 2j48A12 LEU 735 HB3 0.01 0.12 0.12 -0.04 1.64 1.86 2j48A12 LEU 735 HG 0.02 -0.03 -0.13 -0.04 1.64 1.45 2j48A12 LEU 735 HD13 0.08 0.00 0.04 -0.04 0.93 1.01 2j48A12 LEU 735 HD23 0.07 0.00 -0.00 -0.04 0.89 0.91 2j48A12 THR 736 H -0.01 0.36 -0.28 -0.55 8.28 7.80 2j48A12 THR 736 HA -0.01 -0.00 0.39 -0.75 4.39 4.01 2j48A12 THR 736 HB -0.01 0.17 0.17 -0.04 4.32 4.60 2j48A12 THR 736 HG23 -0.01 -0.02 -0.04 -0.04 1.22 1.12 2j48A12 THR 737 H -0.03 0.44 -0.27 -0.55 8.28 7.87 2j48A12 THR 737 HA -0.03 0.06 0.39 -0.75 4.39 4.05 2j48A12 THR 737 HB -0.05 0.13 0.06 -0.04 4.32 4.42 2j48A12 THR 737 HG23 -0.04 -0.00 -0.15 -0.04 1.22 0.99 2j48A12 LEU 738 H -0.07 0.35 -0.24 -0.55 8.37 7.87 2j48A12 LEU 738 HA -0.08 0.06 0.38 -0.75 4.35 3.96 2j48A12 LEU 738 HB2 -0.17 -0.01 0.07 -0.04 1.64 1.49 2j48A12 LEU 738 HB3 -0.14 0.08 0.14 -0.04 1.64 1.68 2j48A12 LEU 738 HG -0.13 0.00 -0.01 -0.04 1.64 1.46 2j48A12 LEU 738 HD13 -0.44 -0.02 -0.06 -0.04 0.93 0.37 2j48A12 LEU 738 HD23 -0.08 0.00 -0.24 -0.04 0.89 0.53 2j48A12 GLN 739 H -0.04 0.51 -0.06 -0.55 8.47 8.33 2j48A12 GLN 739 HA -0.01 0.06 0.49 -0.75 4.36 4.14 2j48A12 GLN 739 HB2 0.00 -0.05 0.11 -0.04 2.15 2.17 2j48A12 GLN 739 HB3 -0.00 -0.01 0.11 -0.04 2.02 2.08 2j48A12 GLN 739 HG2 -0.02 0.15 0.22 -0.04 2.40 2.71 2j48A12 GLN 739 HG3 -0.01 0.04 -0.12 -0.04 2.39 2.26 2j48A12 GLN 739 HE21 0.01 0.01 0.01 -0.04 6.97 6.97 2j48A12 GLN 739 HE22 0.01 -0.06 -0.02 -0.04 7.69 7.58 2j48A12 GLY 740 H -0.02 0.31 -0.57 -0.55 8.43 7.60 2j48A12 GLY 740 HA2 -0.02 0.08 0.33 -0.51 4.01 3.89 2j48A12 GLY 740 HA3 -0.01 -0.07 0.34 -0.51 4.01 3.76 2j48A12 LEU 741 H -0.02 0.09 -1.49 -0.55 8.37 6.40 2j48A12 LEU 741 HA -0.03 0.11 0.58 -0.75 4.35 4.25 2j48A12 LEU 741 HB2 -0.01 0.01 0.09 -0.04 1.64 1.69 2j48A12 LEU 741 HB3 -0.02 0.20 0.09 -0.04 1.64 1.87 2j48A12 LEU 741 HG 0.01 -0.01 -0.37 -0.04 1.64 1.23 2j48A12 LEU 741 HD13 0.03 -0.00 -0.19 -0.04 0.93 0.72 2j48A12 LEU 741 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 2j48A12 CYS 742 H -0.01 0.55 -0.09 -0.55 8.50 8.41 2j48A12 CYS 742 HA -0.00 -0.03 0.30 -0.75 4.58 4.10 2j48A12 CYS 742 HB2 -0.01 -0.02 -0.14 -0.04 2.97 2.75 2j48A12 CYS 742 HB3 -0.02 0.25 0.18 -0.04 2.97 3.33 2j48A12 PRO 743 HA 0.03 0.16 0.46 -0.51 4.44 4.58 2j48A12 PRO 743 HB2 0.02 -0.07 0.04 -0.04 2.28 2.23 2j48A12 PRO 743 HB3 0.02 0.07 0.07 -0.04 2.02 2.15 2j48A12 PRO 743 HG2 0.02 -0.03 0.15 -0.04 2.03 2.13 2j48A12 PRO 743 HG3 0.01 0.02 0.12 -0.04 2.03 2.15 2j48A12 PRO 743 HD2 0.01 0.04 0.23 -0.04 3.68 3.92 2j48A12 PRO 743 HD3 0.00 0.24 0.23 -0.04 3.65 4.08 2j48A12 PRO 744 HA 0.02 0.12 0.49 -0.51 4.44 4.56 2j48A12 PRO 744 HB2 0.02 -0.04 0.10 -0.04 2.28 2.32 2j48A12 PRO 744 HB3 0.02 0.06 0.09 -0.04 2.02 2.15 2j48A12 PRO 744 HG2 0.03 -0.02 -0.01 -0.04 2.03 1.99 2j48A12 PRO 744 HG3 0.05 0.06 0.10 -0.04 2.03 2.20 2j48A12 PRO 744 HD2 0.04 0.03 0.21 -0.04 3.68 3.92 2j48A12 PRO 744 HD3 0.04 0.48 0.39 -0.04 3.65 4.52 2j48A12 ASN 745 H 0.02 0.11 -0.44 -0.55 8.53 7.67 2j48A12 ASN 745 HA 0.02 0.16 0.45 -0.75 4.76 4.62 2j48A12 ASN 745 HB2 0.02 0.03 0.02 -0.04 2.88 2.91 2j48A12 ASN 745 HB3 0.02 0.00 0.04 -0.04 2.79 2.80 2j48A12 ASN 745 HD21 0.02 0.02 0.00 -0.04 7.03 7.04 2j48A12 ASN 745 HD22 0.02 0.02 -0.01 -0.04 7.74 7.72