============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 1 0.900 43.000 38.237 -83.038 -99.200 -91.000 TYR 3 0.840 45.779 38.240 -79.063 -99.200 -91.000 TYR 16 0.840 48.947 35.004 -63.468 -99.200 -91.000 PHE 29 1.000 51.585 24.569 -50.295 -99.200 -91.000 PHE 40 1.000 60.196 15.189 -42.691 -99.200 -91.000 PHE 46 1.000 50.657 20.613 -40.863 -99.200 -91.000 TYR 61 0.840 62.985 27.999 -52.917 -99.200 -91.000 PHE 66 1.000 59.732 28.693 -61.942 -99.200 -91.000 HIS 75 0.900 75.785 34.150 -68.421 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p3oE1 HIS 639 HA -0.10 -0.08 0.20 -0.75 4.63 3.90 1p3oE1 HIS 639 HB2 -0.09 0.00 0.03 -0.04 3.26 3.17 1p3oE1 HIS 639 HB3 -0.10 -0.01 0.02 -0.04 3.20 3.06 1p3oE1 HIS 639 HD2 -0.37 -0.03 -0.46 -0.04 6.97 6.06 1p3oE1 HIS 639 HE1 -0.26 0.01 -0.06 -0.04 7.75 7.40 1p3oE1 ARG 640 H -0.59 0.16 0.02 -0.55 8.46 7.51 1p3oE1 ARG 640 HA -0.10 0.07 0.75 -0.75 4.34 4.30 1p3oE1 ARG 640 HB2 -0.05 0.11 -0.10 -0.04 1.90 1.81 1p3oE1 ARG 640 HB3 -0.12 -0.04 -0.04 -0.04 1.80 1.56 1p3oE1 ARG 640 HG2 -0.06 -0.03 -0.25 -0.04 1.67 1.29 1p3oE1 ARG 640 HG3 -0.01 0.04 -0.09 -0.04 1.67 1.56 1p3oE1 ARG 640 HD2 -0.03 -0.01 -0.04 -0.04 3.22 3.09 1p3oE1 ARG 640 HD3 -0.02 -0.03 -0.04 -0.04 3.22 3.10 1p3oE1 TYR 641 H -0.02 0.12 0.09 -0.55 8.29 7.92 1p3oE1 TYR 641 HA -0.07 0.06 0.49 -0.75 4.56 4.28 1p3oE1 TYR 641 HB2 0.02 -0.04 0.08 -0.04 3.06 3.09 1p3oE1 TYR 641 HB3 0.01 -0.02 0.03 -0.04 2.98 2.96 1p3oE1 TYR 641 HD2 0.07 0.00 0.03 -0.04 7.15 7.21 1p3oE1 TYR 641 HE2 0.09 0.03 -0.03 -0.04 6.85 6.91 1p3oE1 ARG 642 H 0.09 0.09 0.18 -0.55 8.46 8.27 1p3oE1 ARG 642 HA 0.02 0.18 0.52 -0.75 4.34 4.29 1p3oE1 ARG 642 HB2 0.04 -0.07 0.11 -0.04 1.90 1.94 1p3oE1 ARG 642 HB3 0.01 0.09 0.06 -0.04 1.80 1.92 1p3oE1 ARG 642 HG2 -0.01 0.06 0.06 -0.04 1.67 1.73 1p3oE1 ARG 642 HG3 -0.01 -0.02 0.12 -0.04 1.67 1.71 1p3oE1 ARG 642 HD2 -0.01 0.02 0.03 -0.04 3.22 3.22 1p3oE1 ARG 642 HD3 0.01 -0.03 0.04 -0.04 3.22 3.20 1p3oE1 PRO 643 HA 0.02 -0.08 0.45 -0.51 4.44 4.32 1p3oE1 PRO 643 HB2 0.01 0.04 0.05 -0.04 2.28 2.33 1p3oE1 PRO 643 HB3 0.01 0.05 0.15 -0.04 2.02 2.19 1p3oE1 PRO 643 HG2 0.01 0.03 0.11 -0.04 2.03 2.14 1p3oE1 PRO 643 HG3 0.00 0.07 0.10 -0.04 2.03 2.17 1p3oE1 PRO 643 HD2 0.01 0.08 0.22 -0.04 3.68 3.95 1p3oE1 PRO 643 HD3 0.01 0.17 0.22 -0.04 3.65 4.01 1p3oE1 GLY 644 H 0.01 0.02 0.22 -0.55 8.43 8.14 1p3oE1 GLY 644 HA2 -0.00 -0.02 0.38 -0.51 4.01 3.86 1p3oE1 GLY 644 HA3 0.00 0.32 0.83 -0.51 4.01 4.66 1p3oE1 THR 645 H 0.01 0.54 0.01 -0.55 8.28 8.29 1p3oE1 THR 645 HA -0.03 0.15 0.52 -0.75 4.39 4.28 1p3oE1 THR 645 HB 0.02 -0.03 0.10 -0.04 4.32 4.37 1p3oE1 THR 645 HG23 -0.09 0.01 -0.05 -0.04 1.22 1.04 1p3oE1 VAL 646 H -0.03 0.12 0.03 -0.55 8.24 7.81 1p3oE1 VAL 646 HA -0.14 0.14 0.44 -0.75 4.13 3.82 1p3oE1 VAL 646 HB -0.01 -0.02 0.03 -0.04 2.12 2.07 1p3oE1 VAL 646 HG13 -0.03 0.03 -0.03 -0.04 0.97 0.89 1p3oE1 VAL 646 HG23 -0.03 0.02 0.03 -0.04 0.95 0.93 1p3oE1 ALA 647 H -0.02 -0.04 -0.36 -0.55 8.40 7.43 1p3oE1 ALA 647 HA -0.01 0.09 0.36 -0.75 4.34 4.02 1p3oE1 ALA 647 HB3 -0.01 0.07 0.07 -0.04 1.41 1.49 1p3oE1 LEU 648 H -0.03 0.45 -0.22 -0.55 8.37 8.02 1p3oE1 LEU 648 HA -0.02 0.03 0.45 -0.75 4.35 4.06 1p3oE1 LEU 648 HB2 -0.04 0.13 0.19 -0.04 1.64 1.87 1p3oE1 LEU 648 HB3 -0.03 -0.02 0.04 -0.04 1.64 1.59 1p3oE1 LEU 648 HG -0.02 0.12 0.14 -0.04 1.64 1.84 1p3oE1 LEU 648 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.90 1p3oE1 LEU 648 HD23 -0.01 -0.01 0.04 -0.04 0.89 0.86 1p3oE1 ARG 649 H -0.07 0.36 -0.29 -0.55 8.46 7.91 1p3oE1 ARG 649 HA -0.08 0.02 0.40 -0.75 4.34 3.93 1p3oE1 ARG 649 HB2 -0.13 0.09 0.21 -0.04 1.90 2.03 1p3oE1 ARG 649 HB3 -0.10 0.08 0.11 -0.04 1.80 1.84 1p3oE1 ARG 649 HG2 -0.10 -0.01 0.06 -0.04 1.67 1.57 1p3oE1 ARG 649 HG3 -0.13 -0.00 0.04 -0.04 1.67 1.54 1p3oE1 ARG 649 HD2 -0.11 0.01 -0.04 -0.04 3.22 3.04 1p3oE1 ARG 649 HD3 -0.11 0.00 -0.01 -0.04 3.22 3.06 1p3oE1 GLU 650 H -0.04 0.56 -0.24 -0.55 8.60 8.34 1p3oE1 GLU 650 HA -0.16 0.02 0.48 -0.75 4.29 3.87 1p3oE1 GLU 650 HB2 0.03 0.13 0.17 -0.04 2.09 2.38 1p3oE1 GLU 650 HB3 0.17 -0.05 0.01 -0.04 1.99 2.09 1p3oE1 GLU 650 HG2 0.01 -0.03 0.02 -0.04 2.34 2.29 1p3oE1 GLU 650 HG3 -0.03 0.07 0.01 -0.04 2.34 2.36 1p3oE1 ILE 651 H -0.01 0.45 -0.10 -0.55 8.25 8.04 1p3oE1 ILE 651 HA 0.06 0.03 0.45 -0.75 4.18 3.96 1p3oE1 ILE 651 HB -0.01 0.08 0.20 -0.04 1.89 2.12 1p3oE1 ILE 651 HG12 0.01 -0.04 0.03 -0.04 1.49 1.45 1p3oE1 ILE 651 HG13 0.00 0.26 0.08 -0.04 1.21 1.51 1p3oE1 ILE 651 HG23 0.01 -0.01 -0.11 -0.04 0.93 0.79 1p3oE1 ILE 651 HD13 -0.01 -0.02 -0.02 -0.04 0.88 0.79 1p3oE1 ARG 652 H -0.03 0.57 -0.05 -0.55 8.46 8.40 1p3oE1 ARG 652 HA -0.02 0.01 0.32 -0.75 4.34 3.89 1p3oE1 ARG 652 HB2 -0.06 0.10 0.14 -0.04 1.90 2.04 1p3oE1 ARG 652 HB3 -0.04 -0.03 0.04 -0.04 1.80 1.73 1p3oE1 ARG 652 HG2 -0.02 -0.03 0.03 -0.04 1.67 1.61 1p3oE1 ARG 652 HG3 -0.03 0.12 0.10 -0.04 1.67 1.82 1p3oE1 ARG 652 HD2 -0.04 -0.00 0.00 -0.04 3.22 3.14 1p3oE1 ARG 652 HD3 -0.03 -0.02 0.00 -0.04 3.22 3.13 1p3oE1 ARG 653 H -0.13 0.39 -0.39 -0.55 8.46 7.78 1p3oE1 ARG 653 HA -0.15 0.01 0.36 -0.75 4.34 3.80 1p3oE1 ARG 653 HB2 -0.25 0.06 0.13 -0.04 1.90 1.80 1p3oE1 ARG 653 HB3 -0.55 0.08 0.23 -0.04 1.80 1.51 1p3oE1 ARG 653 HG2 -0.59 0.00 -0.29 -0.04 1.67 0.75 1p3oE1 ARG 653 HG3 -0.26 -0.04 0.01 -0.04 1.67 1.34 1p3oE1 ARG 653 HD2 -0.27 -0.03 -0.02 -0.04 3.22 2.86 1p3oE1 ARG 653 HD3 -0.78 -0.00 -0.01 -0.04 3.22 2.39 1p3oE1 TYR 654 H -0.15 0.69 0.05 -0.55 8.29 8.33 1p3oE1 TYR 654 HA -0.01 0.01 0.54 -0.75 4.56 4.34 1p3oE1 TYR 654 HB2 -0.02 0.08 0.13 -0.04 3.06 3.21 1p3oE1 TYR 654 HB3 -0.01 -0.02 0.05 -0.04 2.98 2.95 1p3oE1 TYR 654 HD2 -0.02 0.04 -0.01 -0.04 7.15 7.11 1p3oE1 TYR 654 HE2 -0.02 -0.04 -0.02 -0.04 6.85 6.73 1p3oE1 GLN 655 H 0.04 0.61 -0.18 -0.55 8.47 8.40 1p3oE1 GLN 655 HA 0.05 0.06 0.53 -0.75 4.36 4.25 1p3oE1 GLN 655 HB2 0.01 0.05 0.05 -0.04 2.15 2.21 1p3oE1 GLN 655 HB3 0.02 -0.06 0.07 -0.04 2.02 2.00 1p3oE1 GLN 655 HG2 0.04 -0.05 -0.00 -0.04 2.40 2.35 1p3oE1 GLN 655 HG3 0.03 0.20 0.02 -0.04 2.39 2.60 1p3oE1 GLN 655 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.90 1p3oE1 GLN 655 HE22 0.02 -0.00 -0.01 -0.04 7.69 7.66 1p3oE1 LYS 656 H -0.00 0.28 -0.42 -0.55 8.42 7.72 1p3oE1 LYS 656 HA -0.00 0.02 0.52 -0.75 4.32 4.11 1p3oE1 LYS 656 HB2 -0.02 0.07 0.14 -0.04 1.87 2.01 1p3oE1 LYS 656 HB3 -0.04 0.22 0.19 -0.04 1.79 2.12 1p3oE1 LYS 656 HG2 -0.02 -0.06 0.02 -0.04 1.46 1.36 1p3oE1 LYS 656 HG3 -0.01 -0.06 0.09 -0.04 1.46 1.44 1p3oE1 LYS 656 HD2 -0.03 -0.08 0.01 -0.04 1.69 1.55 1p3oE1 LYS 656 HD3 -0.03 -0.02 0.01 -0.04 1.68 1.60 1p3oE1 LYS 656 HE2 -0.06 0.23 0.07 -0.04 2.99 3.19 1p3oE1 LYS 656 HE3 -0.05 -0.07 -0.00 -0.04 2.99 2.83 1p3oE1 SER 657 H 0.04 0.20 -0.32 -0.55 8.46 7.83 1p3oE1 SER 657 HA 0.02 0.21 1.06 -0.75 4.49 5.02 1p3oE1 SER 657 HB2 0.04 -0.29 0.18 -0.04 3.95 3.84 1p3oE1 SER 657 HB3 0.01 0.02 -0.00 -0.04 3.93 3.92 1p3oE1 THR 658 H 0.03 -0.02 0.17 -0.55 8.28 7.90 1p3oE1 THR 658 HA 0.02 0.35 1.01 -0.75 4.39 5.02 1p3oE1 THR 658 HB 0.01 -0.04 0.13 -0.04 4.32 4.38 1p3oE1 THR 658 HG23 0.01 0.02 -0.20 -0.04 1.22 1.01 1p3oE1 GLU 659 H 0.03 -0.01 0.10 -0.55 8.60 8.18 1p3oE1 GLU 659 HA -0.00 0.01 0.49 -0.75 4.29 4.04 1p3oE1 GLU 659 HB2 0.01 0.24 -0.03 -0.04 2.09 2.28 1p3oE1 GLU 659 HB3 0.01 -0.05 0.14 -0.04 1.99 2.05 1p3oE1 GLU 659 HG2 0.03 0.01 0.05 -0.04 2.34 2.39 1p3oE1 GLU 659 HG3 0.04 -0.16 0.17 -0.04 2.34 2.35 1p3oE1 LEU 660 H -0.03 0.02 0.18 -0.55 8.37 7.99 1p3oE1 LEU 660 HA -0.06 0.12 0.48 -0.75 4.35 4.13 1p3oE1 LEU 660 HB2 -0.07 -0.01 0.07 -0.04 1.64 1.60 1p3oE1 LEU 660 HB3 -0.12 -0.08 0.10 -0.04 1.64 1.50 1p3oE1 LEU 660 HG -0.05 0.00 0.10 -0.04 1.64 1.65 1p3oE1 LEU 660 HD13 -0.11 -0.01 0.00 -0.04 0.93 0.76 1p3oE1 LEU 660 HD23 -0.09 0.04 -0.03 -0.04 0.89 0.76 1p3oE1 LEU 661 H -0.08 0.07 0.15 -0.55 8.37 7.97 1p3oE1 LEU 661 HA -0.07 0.23 0.84 -0.75 4.35 4.60 1p3oE1 LEU 661 HB2 -0.11 -0.03 0.01 -0.04 1.64 1.48 1p3oE1 LEU 661 HB3 -0.20 -0.01 0.08 -0.04 1.64 1.47 1p3oE1 LEU 661 HG -0.08 0.05 -0.17 -0.04 1.64 1.39 1p3oE1 LEU 661 HD13 -0.20 0.01 -0.04 -0.04 0.93 0.66 1p3oE1 LEU 661 HD23 -0.21 0.02 -0.17 -0.04 0.89 0.50 1p3oE1 ILE 662 H -0.08 0.04 0.00 -0.55 8.25 7.66 1p3oE1 ILE 662 HA -0.00 0.16 0.78 -0.75 4.18 4.36 1p3oE1 ILE 662 HB -0.11 -0.04 0.07 -0.04 1.89 1.78 1p3oE1 ILE 662 HG12 0.04 0.05 -0.01 -0.04 1.49 1.53 1p3oE1 ILE 662 HG13 -0.02 -0.06 -0.14 -0.04 1.21 0.95 1p3oE1 ILE 662 HG23 0.15 0.04 -0.11 -0.04 0.93 0.97 1p3oE1 ILE 662 HD13 0.05 0.01 -0.02 -0.04 0.88 0.88 1p3oE1 ARG 663 H 0.02 0.13 0.09 -0.55 8.46 8.16 1p3oE1 ARG 663 HA 0.01 0.07 0.33 -0.75 4.34 4.00 1p3oE1 ARG 663 HB2 0.04 -0.04 0.09 -0.04 1.90 1.95 1p3oE1 ARG 663 HB3 0.02 -0.04 0.02 -0.04 1.80 1.77 1p3oE1 ARG 663 HG2 0.01 0.03 0.09 -0.04 1.67 1.76 1p3oE1 ARG 663 HG3 0.02 0.03 0.05 -0.04 1.67 1.72 1p3oE1 ARG 663 HD2 0.01 0.05 0.01 -0.04 3.22 3.24 1p3oE1 ARG 663 HD3 0.01 -0.04 0.02 -0.04 3.22 3.18 1p3oE1 LYS 664 H 0.02 0.14 0.16 -0.55 8.42 8.18 1p3oE1 LYS 664 HA 0.05 0.13 0.32 -0.75 4.32 4.07 1p3oE1 LYS 664 HB2 0.02 -0.03 0.18 -0.04 1.87 1.99 1p3oE1 LYS 664 HB3 0.03 0.01 -0.01 -0.04 1.79 1.78 1p3oE1 LYS 664 HG2 -0.01 0.03 0.03 -0.04 1.46 1.46 1p3oE1 LYS 664 HG3 -0.00 0.03 0.09 -0.04 1.46 1.54 1p3oE1 LYS 664 HD2 0.01 0.00 0.03 -0.04 1.69 1.69 1p3oE1 LYS 664 HD3 0.00 -0.02 0.01 -0.04 1.68 1.64 1p3oE1 LYS 664 HE2 -0.01 0.03 0.03 -0.04 2.99 3.00 1p3oE1 LYS 664 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 1p3oE1 LEU 665 H 0.03 0.11 0.02 -0.55 8.37 7.99 1p3oE1 LEU 665 HA 0.03 0.04 0.37 -0.75 4.35 4.04 1p3oE1 LEU 665 HB2 0.02 0.01 0.12 -0.04 1.64 1.74 1p3oE1 LEU 665 HB3 0.02 0.04 0.09 -0.04 1.64 1.75 1p3oE1 LEU 665 HG 0.01 -0.01 -0.19 -0.04 1.64 1.41 1p3oE1 LEU 665 HD13 0.01 -0.00 0.03 -0.04 0.93 0.92 1p3oE1 LEU 665 HD23 0.01 0.02 -0.01 -0.04 0.89 0.86 1p3oE1 PRO 666 HA 0.01 0.05 0.39 -0.51 4.44 4.37 1p3oE1 PRO 666 HB2 0.06 0.08 0.01 -0.04 2.28 2.39 1p3oE1 PRO 666 HB3 0.03 0.05 0.05 -0.04 2.02 2.10 1p3oE1 PRO 666 HG2 0.03 0.03 0.01 -0.04 2.03 2.06 1p3oE1 PRO 666 HG3 0.02 0.06 0.02 -0.04 2.03 2.08 1p3oE1 PRO 666 HD2 0.05 0.10 -0.57 -0.04 3.68 3.22 1p3oE1 PRO 666 HD3 0.03 0.03 -0.00 -0.04 3.65 3.66 1p3oE1 PHE 667 H 0.17 0.49 -0.27 -0.55 8.34 8.18 1p3oE1 PHE 667 HA -0.03 0.00 0.37 -0.75 4.62 4.22 1p3oE1 PHE 667 HB2 -0.02 0.05 0.03 -0.04 3.15 3.18 1p3oE1 PHE 667 HB3 -0.03 0.09 0.09 -0.04 3.06 3.17 1p3oE1 PHE 667 HD2 -0.03 0.00 -0.10 -0.04 7.28 7.11 1p3oE1 PHE 667 HE2 -0.03 0.02 -0.08 -0.04 7.38 7.25 1p3oE1 PHE 667 HZ -0.02 0.10 -0.17 -0.04 7.32 7.19 1p3oE1 GLN 668 H 0.08 0.52 -0.08 -0.55 8.47 8.45 1p3oE1 GLN 668 HA -0.11 -0.01 0.40 -0.75 4.36 3.88 1p3oE1 GLN 668 HB2 0.02 0.00 0.10 -0.04 2.15 2.24 1p3oE1 GLN 668 HB3 -0.02 0.09 0.15 -0.04 2.02 2.19 1p3oE1 GLN 668 HG2 -0.08 -0.00 -0.08 -0.04 2.40 2.20 1p3oE1 GLN 668 HG3 -0.10 -0.04 0.07 -0.04 2.39 2.27 1p3oE1 GLN 668 HE21 0.02 -0.02 0.01 -0.04 6.97 6.93 1p3oE1 GLN 668 HE22 -0.01 -0.03 0.01 -0.04 7.69 7.63 1p3oE1 ARG 669 H -0.06 0.57 -0.10 -0.55 8.46 8.31 1p3oE1 ARG 669 HA -0.07 0.00 0.43 -0.75 4.34 3.95 1p3oE1 ARG 669 HB2 -0.05 0.17 0.14 -0.04 1.90 2.12 1p3oE1 ARG 669 HB3 -0.04 -0.03 0.01 -0.04 1.80 1.70 1p3oE1 ARG 669 HG2 -0.02 -0.04 0.02 -0.04 1.67 1.59 1p3oE1 ARG 669 HG3 -0.02 0.09 -0.02 -0.04 1.67 1.68 1p3oE1 ARG 669 HD2 -0.02 0.02 -0.01 -0.04 3.22 3.17 1p3oE1 ARG 669 HD3 -0.01 -0.00 -0.01 -0.04 3.22 3.15 1p3oE1 LEU 670 H -0.18 0.49 -0.17 -0.55 8.37 7.96 1p3oE1 LEU 670 HA -0.12 0.02 0.44 -0.75 4.35 3.93 1p3oE1 LEU 670 HB2 -0.15 0.01 0.11 -0.04 1.64 1.57 1p3oE1 LEU 670 HB3 -0.42 0.14 0.16 -0.04 1.64 1.48 1p3oE1 LEU 670 HG -0.19 -0.01 -0.11 -0.04 1.64 1.28 1p3oE1 LEU 670 HD13 -0.06 -0.01 0.04 -0.04 0.93 0.86 1p3oE1 LEU 670 HD23 -0.14 -0.00 -0.02 -0.04 0.89 0.69 1p3oE1 VAL 671 H -0.39 0.46 -0.17 -0.55 8.24 7.59 1p3oE1 VAL 671 HA -0.26 0.04 0.43 -0.75 4.13 3.59 1p3oE1 VAL 671 HB -0.43 0.12 0.20 -0.04 2.12 1.97 1p3oE1 VAL 671 HG13 -0.65 -0.02 -0.14 -0.04 0.97 0.12 1p3oE1 VAL 671 HG23 -0.51 0.02 0.02 -0.04 0.95 0.44 1p3oE1 ARG 672 H -0.23 0.62 -0.02 -0.55 8.46 8.28 1p3oE1 ARG 672 HA -0.01 0.01 0.38 -0.75 4.34 3.97 1p3oE1 ARG 672 HB2 -0.07 0.08 0.18 -0.04 1.90 2.05 1p3oE1 ARG 672 HB3 0.00 -0.03 0.05 -0.04 1.80 1.78 1p3oE1 ARG 672 HG2 -0.04 -0.04 0.02 -0.04 1.67 1.57 1p3oE1 ARG 672 HG3 -0.24 0.12 0.08 -0.04 1.67 1.60 1p3oE1 ARG 672 HD2 -0.04 -0.01 -0.06 -0.04 3.22 3.07 1p3oE1 ARG 672 HD3 0.01 -0.00 0.01 -0.04 3.22 3.20 1p3oE1 GLU 673 H -0.07 0.57 -0.23 -0.55 8.60 8.33 1p3oE1 GLU 673 HA -0.00 0.02 0.44 -0.75 4.29 3.99 1p3oE1 GLU 673 HB2 -0.03 0.02 0.12 -0.04 2.09 2.15 1p3oE1 GLU 673 HB3 -0.05 0.06 0.19 -0.04 1.99 2.15 1p3oE1 GLU 673 HG2 -0.02 0.01 -0.26 -0.04 2.34 2.04 1p3oE1 GLU 673 HG3 -0.02 -0.04 0.01 -0.04 2.34 2.26 1p3oE1 ILE 674 H -0.03 0.61 -0.00 -0.55 8.25 8.28 1p3oE1 ILE 674 HA 0.04 0.01 0.36 -0.75 4.18 3.84 1p3oE1 ILE 674 HB 0.03 0.07 0.14 -0.04 1.89 2.09 1p3oE1 ILE 674 HG12 0.02 -0.04 0.05 -0.04 1.49 1.47 1p3oE1 ILE 674 HG13 -0.03 0.02 0.13 -0.04 1.21 1.29 1p3oE1 ILE 674 HG23 0.23 -0.01 -0.06 -0.04 0.93 1.05 1p3oE1 ILE 674 HD13 -0.05 -0.02 -0.02 -0.04 0.88 0.75 1p3oE1 ALA 675 H 0.09 0.52 -0.34 -0.55 8.40 8.12 1p3oE1 ALA 675 HA 0.27 0.02 0.42 -0.75 4.34 4.29 1p3oE1 ALA 675 HB3 0.29 -0.01 0.05 -0.04 1.41 1.70 1p3oE1 GLN 676 H 0.10 0.66 -0.01 -0.55 8.47 8.68 1p3oE1 GLN 676 HA 0.08 0.21 0.34 -0.75 4.36 4.24 1p3oE1 GLN 676 HB2 0.06 0.06 0.19 -0.04 2.15 2.42 1p3oE1 GLN 676 HB3 0.03 0.08 0.13 -0.04 2.02 2.22 1p3oE1 GLN 676 HG2 0.02 0.00 -0.14 -0.04 2.40 2.25 1p3oE1 GLN 676 HG3 0.04 -0.13 0.08 -0.04 2.39 2.34 1p3oE1 GLN 676 HE21 0.02 -0.02 0.02 -0.04 6.97 6.94 1p3oE1 GLN 676 HE22 0.03 -0.10 0.06 -0.04 7.69 7.63 1p3oE1 ASP 677 H 0.04 0.47 -0.35 -0.55 8.40 8.01 1p3oE1 ASP 677 HA -0.04 -0.02 0.38 -0.75 4.63 4.20 1p3oE1 ASP 677 HB2 -0.09 0.15 0.08 -0.04 2.71 2.81 1p3oE1 ASP 677 HB3 -0.17 -0.06 0.05 -0.04 2.70 2.48 1p3oE1 PHE 678 H 0.21 0.45 -0.47 -0.55 8.34 7.98 1p3oE1 PHE 678 HA -0.00 0.06 0.72 -0.75 4.62 4.64 1p3oE1 PHE 678 HB2 0.02 0.14 0.22 -0.04 3.15 3.48 1p3oE1 PHE 678 HB3 0.00 -0.10 -0.02 -0.04 3.06 2.91 1p3oE1 PHE 678 HD2 0.00 0.17 0.05 -0.04 7.28 7.47 1p3oE1 PHE 678 HE2 -0.01 -0.05 -0.02 -0.04 7.38 7.27 1p3oE1 PHE 678 HZ -0.01 -0.05 -0.02 -0.04 7.32 7.21 1p3oE1 LYS 679 H 0.15 0.62 0.07 -0.55 8.42 8.70 1p3oE1 LYS 679 HA 0.05 0.01 0.65 -0.75 4.32 4.29 1p3oE1 LYS 679 HB2 0.08 -0.07 -0.32 -0.04 1.87 1.52 1p3oE1 LYS 679 HB3 0.03 -0.02 -0.07 -0.04 1.79 1.69 1p3oE1 LYS 679 HG2 0.04 0.04 0.11 -0.04 1.46 1.61 1p3oE1 LYS 679 HG3 0.01 -0.09 -0.02 -0.04 1.46 1.33 1p3oE1 LYS 679 HD2 0.00 0.09 -0.08 -0.04 1.69 1.66 1p3oE1 LYS 679 HD3 0.02 -0.03 0.05 -0.04 1.68 1.67 1p3oE1 LYS 679 HE2 0.01 -0.04 0.03 -0.04 2.99 2.95 1p3oE1 LYS 679 HE3 -0.00 -0.07 0.01 -0.04 2.99 2.89 1p3oE1 THR 680 H 0.02 0.07 0.10 -0.55 8.28 7.92 1p3oE1 THR 680 HA 0.03 0.09 0.58 -0.75 4.39 4.33 1p3oE1 THR 680 HB 0.01 -0.08 0.08 -0.04 4.32 4.29 1p3oE1 THR 680 HG23 0.01 0.02 0.03 -0.04 1.22 1.24 1p3oE1 ASP 681 H 0.02 0.07 0.14 -0.55 8.40 8.08 1p3oE1 ASP 681 HA 0.02 -0.03 0.37 -0.75 4.63 4.23 1p3oE1 ASP 681 HB2 0.00 0.16 -0.01 -0.04 2.71 2.83 1p3oE1 ASP 681 HB3 0.00 -0.02 0.11 -0.04 2.70 2.74 1p3oE1 LEU 682 H 0.03 0.14 0.05 -0.55 8.37 8.04 1p3oE1 LEU 682 HA -0.06 0.18 0.86 -0.75 4.35 4.58 1p3oE1 LEU 682 HB2 0.03 -0.01 -0.10 -0.04 1.64 1.52 1p3oE1 LEU 682 HB3 -0.18 -0.03 -0.15 -0.04 1.64 1.24 1p3oE1 LEU 682 HG -0.02 0.20 -0.47 -0.04 1.64 1.31 1p3oE1 LEU 682 HD13 -0.02 0.01 -0.12 -0.04 0.93 0.76 1p3oE1 LEU 682 HD23 -0.12 -0.01 0.03 -0.04 0.89 0.74 1p3oE1 ARG 683 H -0.12 0.21 0.14 -0.55 8.46 8.13 1p3oE1 ARG 683 HA 0.06 0.20 0.99 -0.75 4.34 4.84 1p3oE1 ARG 683 HB2 -0.04 0.00 0.04 -0.04 1.90 1.86 1p3oE1 ARG 683 HB3 0.01 -0.02 -0.02 -0.04 1.80 1.73 1p3oE1 ARG 683 HG2 0.02 0.06 -0.11 -0.04 1.67 1.59 1p3oE1 ARG 683 HG3 -0.01 0.00 -0.23 -0.04 1.67 1.39 1p3oE1 ARG 683 HD2 -0.00 0.01 -0.05 -0.04 3.22 3.13 1p3oE1 ARG 683 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.13 1p3oE1 PHE 684 H 0.20 0.20 0.11 -0.55 8.34 8.30 1p3oE1 PHE 684 HA 0.00 0.22 1.06 -0.75 4.62 5.15 1p3oE1 PHE 684 HB2 0.01 -0.02 0.04 -0.04 3.15 3.14 1p3oE1 PHE 684 HB3 0.01 0.04 -0.11 -0.04 3.06 2.97 1p3oE1 PHE 684 HD2 0.00 -0.04 -0.17 -0.04 7.28 7.03 1p3oE1 PHE 684 HE2 -0.01 0.03 -0.13 -0.04 7.38 7.23 1p3oE1 PHE 684 HZ -0.02 0.05 -0.11 -0.04 7.32 7.21 1p3oE1 GLN 685 H 0.08 0.18 0.13 -0.55 8.47 8.31 1p3oE1 GLN 685 HA 0.06 0.13 0.51 -0.75 4.36 4.30 1p3oE1 GLN 685 HB2 0.06 -0.11 0.11 -0.04 2.15 2.17 1p3oE1 GLN 685 HB3 0.04 -0.02 0.10 -0.04 2.02 2.09 1p3oE1 GLN 685 HG2 0.02 0.06 0.04 -0.04 2.40 2.47 1p3oE1 GLN 685 HG3 0.01 0.05 0.08 -0.04 2.39 2.49 1p3oE1 GLN 685 HE21 0.00 0.04 0.01 -0.04 6.97 6.98 1p3oE1 GLN 685 HE22 0.00 0.03 0.01 -0.04 7.69 7.69 1p3oE1 SER 686 H 0.05 0.21 0.20 -0.55 8.46 8.38 1p3oE1 SER 686 HA 0.06 0.13 0.37 -0.75 4.49 4.29 1p3oE1 SER 686 HB2 0.03 0.03 0.07 -0.04 3.95 4.04 1p3oE1 SER 686 HB3 0.04 0.08 0.17 -0.04 3.93 4.18 1p3oE1 SER 687 H 0.04 0.12 -0.16 -0.55 8.46 7.92 1p3oE1 SER 687 HA 0.03 0.07 0.31 -0.75 4.49 4.15 1p3oE1 SER 687 HB2 0.02 0.07 0.08 -0.04 3.95 4.08 1p3oE1 SER 687 HB3 0.03 0.02 0.09 -0.04 3.93 4.02 1p3oE1 ALA 688 H 0.09 0.27 -0.53 -0.55 8.40 7.68 1p3oE1 ALA 688 HA 0.08 0.09 0.48 -0.75 4.34 4.24 1p3oE1 ALA 688 HB3 0.19 0.05 0.09 -0.04 1.41 1.70 1p3oE1 VAL 689 H 0.10 0.42 -0.10 -0.55 8.24 8.12 1p3oE1 VAL 689 HA 0.04 0.08 0.45 -0.75 4.13 3.94 1p3oE1 VAL 689 HB 0.04 0.10 0.13 -0.04 2.12 2.34 1p3oE1 VAL 689 HG13 0.06 -0.01 -0.06 -0.04 0.97 0.91 1p3oE1 VAL 689 HG23 -0.13 0.03 0.00 -0.04 0.95 0.81 1p3oE1 MET 690 H 0.05 0.37 -0.16 -0.55 8.47 8.18 1p3oE1 MET 690 HA -0.01 0.04 0.46 -0.75 4.52 4.26 1p3oE1 MET 690 HB2 0.02 0.04 0.11 -0.04 2.15 2.28 1p3oE1 MET 690 HB3 -0.00 0.01 0.02 -0.04 2.03 2.02 1p3oE1 MET 690 HG2 0.02 0.07 -0.02 -0.04 2.63 2.66 1p3oE1 MET 690 HG3 0.01 0.00 -0.02 -0.04 2.56 2.51 1p3oE1 MET 690 HE3 -0.03 0.01 0.02 -0.04 2.10 2.06 1p3oE1 ALA 691 H 0.04 0.55 -0.19 -0.55 8.40 8.25 1p3oE1 ALA 691 HA 0.01 0.02 0.45 -0.75 4.34 4.07 1p3oE1 ALA 691 HB3 0.04 0.04 0.15 -0.04 1.41 1.59 1p3oE1 LEU 692 H 0.09 0.48 -0.23 -0.55 8.37 8.16 1p3oE1 LEU 692 HA 0.08 0.03 0.44 -0.75 4.35 4.15 1p3oE1 LEU 692 HB2 0.23 0.13 0.14 -0.04 1.64 2.10 1p3oE1 LEU 692 HB3 0.22 -0.04 0.04 -0.04 1.64 1.81 1p3oE1 LEU 692 HG 0.10 0.12 0.09 -0.04 1.64 1.91 1p3oE1 LEU 692 HD13 0.07 -0.02 -0.02 -0.04 0.93 0.92 1p3oE1 LEU 692 HD23 0.06 -0.01 0.01 -0.04 0.89 0.91 1p3oE1 GLN 693 H -0.00 0.36 -0.28 -0.55 8.47 8.00 1p3oE1 GLN 693 HA -0.81 0.05 0.57 -0.75 4.36 3.41 1p3oE1 GLN 693 HB2 -0.60 0.06 0.10 -0.04 2.15 1.68 1p3oE1 GLN 693 HB3 -0.28 0.07 0.13 -0.04 2.02 1.90 1p3oE1 GLN 693 HG2 -0.45 -0.04 -0.05 -0.04 2.40 1.81 1p3oE1 GLN 693 HG3 -1.45 -0.03 0.08 -0.04 2.39 0.95 1p3oE1 GLN 693 HE21 -0.14 0.23 -0.11 -0.04 6.97 6.91 1p3oE1 GLN 693 HE22 -0.26 -0.19 0.01 -0.04 7.69 7.21 1p3oE1 GLU 694 H -0.07 0.64 -0.05 -0.55 8.60 8.57 1p3oE1 GLU 694 HA -0.07 0.01 0.43 -0.75 4.29 3.90 1p3oE1 GLU 694 HB2 -0.02 0.11 0.20 -0.04 2.09 2.34 1p3oE1 GLU 694 HB3 -0.02 -0.01 0.04 -0.04 1.99 1.95 1p3oE1 GLU 694 HG2 -0.05 0.03 0.08 -0.04 2.34 2.36 1p3oE1 GLU 694 HG3 -0.02 -0.04 0.01 -0.04 2.34 2.25 1p3oE1 ALA 695 H -0.01 0.45 -0.21 -0.55 8.40 8.08 1p3oE1 ALA 695 HA 0.02 0.08 0.49 -0.75 4.34 4.17 1p3oE1 ALA 695 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 1p3oE1 SER 696 H 0.02 0.53 -0.14 -0.55 8.46 8.32 1p3oE1 SER 696 HA 0.10 0.03 0.42 -0.75 4.49 4.28 1p3oE1 SER 696 HB2 -0.02 0.02 0.23 -0.04 3.95 4.13 1p3oE1 SER 696 HB3 0.17 -0.07 0.05 -0.04 3.93 4.04 1p3oE1 GLU 697 H -0.07 0.59 -0.03 -0.55 8.60 8.55 1p3oE1 GLU 697 HA 0.02 -0.01 0.45 -0.75 4.29 3.99 1p3oE1 GLU 697 HB2 -0.05 0.13 0.09 -0.04 2.09 2.21 1p3oE1 GLU 697 HB3 -0.03 -0.03 0.09 -0.04 1.99 1.98 1p3oE1 GLU 697 HG2 -0.09 -0.05 0.06 -0.04 2.34 2.21 1p3oE1 GLU 697 HG3 -0.20 0.32 0.16 -0.04 2.34 2.58 1p3oE1 ALA 698 H 0.02 0.39 -0.38 -0.55 8.40 7.88 1p3oE1 ALA 698 HA 0.01 0.03 0.40 -0.75 4.34 4.02 1p3oE1 ALA 698 HB3 0.03 0.04 0.16 -0.04 1.41 1.59 1p3oE1 TYR 699 H 0.15 0.59 -0.16 -0.55 8.29 8.31 1p3oE1 TYR 699 HA -0.02 0.02 0.47 -0.75 4.56 4.27 1p3oE1 TYR 699 HB2 -0.01 -0.00 0.11 -0.04 3.06 3.11 1p3oE1 TYR 699 HB3 -0.02 0.16 0.26 -0.04 2.98 3.34 1p3oE1 TYR 699 HD2 -0.03 0.03 -0.01 -0.04 7.15 7.09 1p3oE1 TYR 699 HE2 -0.05 -0.00 -0.05 -0.04 6.85 6.72 1p3oE1 LEU 700 H 0.08 0.72 0.06 -0.55 8.37 8.68 1p3oE1 LEU 700 HA -0.44 0.00 0.40 -0.75 4.35 3.56 1p3oE1 LEU 700 HB2 0.02 0.05 0.15 -0.04 1.64 1.82 1p3oE1 LEU 700 HB3 -0.08 -0.05 0.00 -0.04 1.64 1.46 1p3oE1 LEU 700 HG 0.15 0.14 0.02 -0.04 1.64 1.91 1p3oE1 LEU 700 HD13 0.08 -0.02 -0.04 -0.04 0.93 0.91 1p3oE1 LEU 700 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.80 1p3oE1 VAL 701 H -0.02 0.67 -0.21 -0.55 8.24 8.13 1p3oE1 VAL 701 HA 0.16 -0.01 0.46 -0.75 4.13 3.98 1p3oE1 VAL 701 HB 0.01 0.13 0.14 -0.04 2.12 2.36 1p3oE1 VAL 701 HG13 0.04 -0.01 -0.05 -0.04 0.97 0.91 1p3oE1 VAL 701 HG23 0.03 0.07 0.05 -0.04 0.95 1.06 1p3oE1 ALA 702 H -0.09 0.49 -0.15 -0.55 8.40 8.11 1p3oE1 ALA 702 HA -0.03 0.00 0.44 -0.75 4.34 4.00 1p3oE1 ALA 702 HB3 -0.08 0.05 0.14 -0.04 1.41 1.48 1p3oE1 LEU 703 H -0.34 0.57 -0.17 -0.55 8.37 7.88 1p3oE1 LEU 703 HA -0.22 0.02 0.49 -0.75 4.35 3.88 1p3oE1 LEU 703 HB2 -0.73 0.07 0.09 -0.04 1.64 1.02 1p3oE1 LEU 703 HB3 -0.59 0.13 0.15 -0.04 1.64 1.29 1p3oE1 LEU 703 HG -0.35 -0.07 -0.18 -0.04 1.64 1.00 1p3oE1 LEU 703 HD13 -0.18 -0.00 0.03 -0.04 0.93 0.73 1p3oE1 LEU 703 HD23 -0.35 -0.00 -0.03 -0.04 0.89 0.47 1p3oE1 PHE 704 H -0.13 0.53 -0.19 -0.55 8.34 8.00 1p3oE1 PHE 704 HA -0.05 -0.03 0.48 -0.75 4.62 4.26 1p3oE1 PHE 704 HB2 -0.05 0.17 0.19 -0.04 3.15 3.42 1p3oE1 PHE 704 HB3 -0.03 -0.06 0.01 -0.04 3.06 2.94 1p3oE1 PHE 704 HD2 -0.04 -0.03 -0.02 -0.04 7.28 7.15 1p3oE1 PHE 704 HE2 -0.02 -0.04 -0.05 -0.04 7.38 7.23 1p3oE1 PHE 704 HZ -0.01 -0.02 -0.03 -0.04 7.32 7.21 1p3oE1 GLU 705 H 0.06 0.49 -0.18 -0.55 8.60 8.42 1p3oE1 GLU 705 HA 0.05 0.01 0.43 -0.75 4.29 4.03 1p3oE1 GLU 705 HB2 0.00 0.08 0.14 -0.04 2.09 2.27 1p3oE1 GLU 705 HB3 0.02 -0.04 0.06 -0.04 1.99 1.99 1p3oE1 GLU 705 HG2 0.03 -0.06 0.06 -0.04 2.34 2.33 1p3oE1 GLU 705 HG3 0.02 0.34 0.21 -0.04 2.34 2.88 1p3oE1 ASP 706 H -0.02 0.46 -0.12 -0.55 8.40 8.18 1p3oE1 ASP 706 HA -0.01 0.02 0.34 -0.75 4.63 4.23 1p3oE1 ASP 706 HB2 -0.05 0.14 0.14 -0.04 2.71 2.90 1p3oE1 ASP 706 HB3 -0.03 -0.05 0.00 -0.04 2.70 2.58 1p3oE1 THR 707 H 0.02 0.55 -0.26 -0.55 8.28 8.04 1p3oE1 THR 707 HA 0.03 0.03 0.28 -0.75 4.39 3.97 1p3oE1 THR 707 HB 0.18 0.14 0.15 -0.04 4.32 4.75 1p3oE1 THR 707 HG23 0.11 -0.07 -0.17 -0.04 1.22 1.05 1p3oE1 ASN 708 H 0.07 0.83 -0.12 -0.55 8.53 8.76 1p3oE1 ASN 708 HA 0.04 -0.08 0.36 -0.75 4.76 4.32 1p3oE1 ASN 708 HB2 0.05 0.09 0.16 -0.04 2.88 3.13 1p3oE1 ASN 708 HB3 0.03 0.16 0.19 -0.04 2.79 3.13 1p3oE1 ASN 708 HD21 0.01 -0.03 -0.02 -0.04 7.03 6.95 1p3oE1 ASN 708 HD22 0.02 0.03 -0.00 -0.04 7.74 7.74 1p3oE1 LEU 709 H 0.03 0.63 -0.14 -0.55 8.37 8.34 1p3oE1 LEU 709 HA 0.03 0.00 0.44 -0.75 4.35 4.07 1p3oE1 LEU 709 HB2 0.01 0.18 0.14 -0.04 1.64 1.93 1p3oE1 LEU 709 HB3 0.01 -0.05 0.00 -0.04 1.64 1.57 1p3oE1 LEU 709 HG 0.01 0.10 -0.00 -0.04 1.64 1.71 1p3oE1 LEU 709 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.84 1p3oE1 LEU 709 HD23 0.02 -0.02 -0.00 -0.04 0.89 0.85 1p3oE1 CYS 710 H 0.03 0.45 -0.30 -0.55 8.50 8.13 1p3oE1 CYS 710 HA 0.05 0.07 0.54 -0.75 4.58 4.48 1p3oE1 CYS 710 HB2 0.03 0.09 0.19 -0.04 2.97 3.24 1p3oE1 CYS 710 HB3 0.03 -0.09 0.05 -0.04 2.97 2.92 1p3oE1 ALA 711 H 0.04 0.51 -0.12 -0.55 8.40 8.28 1p3oE1 ALA 711 HA 0.04 0.00 0.40 -0.75 4.34 4.03 1p3oE1 ALA 711 HB3 0.03 -0.01 -0.13 -0.04 1.41 1.26 1p3oE1 ILE 712 H 0.04 0.59 -0.04 -0.55 8.25 8.29 1p3oE1 ILE 712 HA 0.02 0.17 0.41 -0.75 4.18 4.02 1p3oE1 ILE 712 HB 0.04 0.08 0.11 -0.04 1.89 2.08 1p3oE1 ILE 712 HG12 0.01 -0.02 0.09 -0.04 1.49 1.53 1p3oE1 ILE 712 HG13 0.02 0.08 0.13 -0.04 1.21 1.40 1p3oE1 ILE 712 HG23 0.02 -0.02 -0.03 -0.04 0.93 0.86 1p3oE1 ILE 712 HD13 0.02 -0.03 -0.05 -0.04 0.88 0.78 1p3oE1 HIS 713 H 0.13 0.38 -0.59 -0.55 8.41 7.79 1p3oE1 HIS 713 HA 0.00 -0.01 0.42 -0.75 4.63 4.29 1p3oE1 HIS 713 HB2 0.01 0.09 0.17 -0.04 3.26 3.49 1p3oE1 HIS 713 HB3 0.01 0.16 0.09 -0.04 3.20 3.42 1p3oE1 HIS 713 HD2 0.00 -0.01 -0.08 -0.04 6.97 6.84 1p3oE1 HIS 713 HE1 0.00 -0.04 0.03 -0.04 7.75 7.70 1p3oE1 ALA 714 H 0.06 0.53 -0.45 -0.55 8.40 7.99 1p3oE1 ALA 714 HA -0.04 0.05 0.59 -0.75 4.34 4.18 1p3oE1 ALA 714 HB3 0.03 -0.00 0.12 -0.04 1.41 1.52 1p3oE1 LYS 715 H -0.03 0.58 -0.54 -0.55 8.42 7.88 1p3oE1 LYS 715 HA -0.02 0.04 0.33 -0.75 4.32 3.91 1p3oE1 LYS 715 HB2 -0.03 0.17 -0.04 -0.04 1.87 1.93 1p3oE1 LYS 715 HB3 -0.02 -0.10 0.19 -0.04 1.79 1.82 1p3oE1 LYS 715 HG2 -0.05 0.04 0.01 -0.04 1.46 1.42 1p3oE1 LYS 715 HG3 -0.08 0.06 -0.24 -0.04 1.46 1.17 1p3oE1 LYS 715 HD2 -0.04 -0.02 -0.03 -0.04 1.69 1.56 1p3oE1 LYS 715 HD3 -0.03 -0.05 0.01 -0.04 1.68 1.57 1p3oE1 LYS 715 HE2 -0.05 0.01 0.01 -0.04 2.99 2.92 1p3oE1 LYS 715 HE3 -0.07 0.03 -0.00 -0.04 2.99 2.91 1p3oE1 ARG 716 H 0.01 0.33 -0.19 -0.55 8.46 8.05 1p3oE1 ARG 716 HA 0.00 0.15 0.74 -0.75 4.34 4.48 1p3oE1 ARG 716 HB2 0.01 0.06 -0.13 -0.04 1.90 1.81 1p3oE1 ARG 716 HB3 0.01 -0.24 0.06 -0.04 1.80 1.59 1p3oE1 ARG 716 HG2 0.00 0.00 -0.03 -0.04 1.67 1.61 1p3oE1 ARG 716 HG3 0.00 0.29 -0.35 -0.04 1.67 1.57 1p3oE1 ARG 716 HD2 0.01 -0.05 0.00 -0.04 3.22 3.14 1p3oE1 ARG 716 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 1p3oE1 VAL 717 H 0.00 0.11 0.11 -0.55 8.24 7.92 1p3oE1 VAL 717 HA 0.01 0.25 0.83 -0.75 4.13 4.47 1p3oE1 VAL 717 HB -0.00 -0.01 0.13 -0.04 2.12 2.20 1p3oE1 VAL 717 HG13 0.00 0.02 -0.16 -0.04 0.97 0.78 1p3oE1 VAL 717 HG23 -0.00 -0.00 -0.07 -0.04 0.95 0.83 1p3oE1 THR 718 H 0.01 0.06 0.01 -0.55 8.28 7.81 1p3oE1 THR 718 HA -0.00 0.19 0.92 -0.75 4.39 4.74 1p3oE1 THR 718 HB 0.01 -0.02 0.10 -0.04 4.32 4.36 1p3oE1 THR 718 HG23 0.00 0.04 -0.16 -0.04 1.22 1.06 1p3oE1 ILE 719 H -0.00 0.15 0.11 -0.55 8.25 7.95 1p3oE1 ILE 719 HA 0.03 0.08 0.46 -0.75 4.18 3.99 1p3oE1 ILE 719 HB 0.08 -0.01 -0.04 -0.04 1.89 1.89 1p3oE1 ILE 719 HG12 -0.04 -0.01 0.11 -0.04 1.49 1.51 1p3oE1 ILE 719 HG13 0.01 -0.01 -0.07 -0.04 1.21 1.10 1p3oE1 ILE 719 HG23 0.03 0.04 -0.10 -0.04 0.93 0.86 1p3oE1 ILE 719 HD13 -0.08 0.01 -0.03 -0.04 0.88 0.74 1p3oE1 MET 720 H 0.04 0.14 0.22 -0.55 8.47 8.32 1p3oE1 MET 720 HA 0.03 0.26 0.80 -0.75 4.52 4.86 1p3oE1 MET 720 HB2 0.03 -0.14 0.01 -0.04 2.15 2.01 1p3oE1 MET 720 HB3 0.02 0.04 0.13 -0.04 2.03 2.18 1p3oE1 MET 720 HG2 0.02 0.11 -0.47 -0.04 2.63 2.24 1p3oE1 MET 720 HG3 0.02 0.12 -0.14 -0.04 2.56 2.52 1p3oE1 MET 720 HE3 0.02 -0.01 -0.01 -0.04 2.10 2.06 1p3oE1 PRO 721 HA 0.04 0.07 0.45 -0.51 4.44 4.48 1p3oE1 PRO 721 HB2 0.02 0.02 0.10 -0.04 2.28 2.39 1p3oE1 PRO 721 HB3 0.02 0.08 0.07 -0.04 2.02 2.16 1p3oE1 PRO 721 HG2 0.02 0.09 0.09 -0.04 2.03 2.19 1p3oE1 PRO 721 HG3 0.04 0.07 0.08 -0.04 2.03 2.17 1p3oE1 PRO 721 HD2 0.02 0.13 0.21 -0.04 3.68 4.00 1p3oE1 PRO 721 HD3 0.03 0.19 0.21 -0.04 3.65 4.04 1p3oE1 LYS 722 H 0.02 0.17 -0.15 -0.55 8.42 7.91 1p3oE1 LYS 722 HA 0.02 0.09 0.34 -0.75 4.32 4.01 1p3oE1 LYS 722 HB2 0.02 0.07 0.05 -0.04 1.87 1.97 1p3oE1 LYS 722 HB3 0.02 0.02 0.08 -0.04 1.79 1.86 1p3oE1 LYS 722 HG2 0.02 -0.15 -0.06 -0.04 1.46 1.23 1p3oE1 LYS 722 HG3 0.02 0.08 -0.21 -0.04 1.46 1.31 1p3oE1 LYS 722 HD2 0.02 -0.02 -0.00 -0.04 1.69 1.64 1p3oE1 LYS 722 HD3 0.02 0.05 -0.03 -0.04 1.68 1.68 1p3oE1 LYS 722 HE2 0.02 0.04 -0.04 -0.04 2.99 2.97 1p3oE1 LYS 722 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 1p3oE1 ASP 723 H 0.03 0.33 -0.45 -0.55 8.40 7.77 1p3oE1 ASP 723 HA 0.02 0.12 0.50 -0.75 4.63 4.53 1p3oE1 ASP 723 HB2 0.05 0.05 0.16 -0.04 2.71 2.93 1p3oE1 ASP 723 HB3 0.04 0.13 0.07 -0.04 2.70 2.90 1p3oE1 ILE 724 H 0.03 0.33 0.06 -0.55 8.25 8.12 1p3oE1 ILE 724 HA -0.01 0.04 0.42 -0.75 4.18 3.88 1p3oE1 ILE 724 HB 0.02 0.12 0.16 -0.04 1.89 2.14 1p3oE1 ILE 724 HG12 0.03 -0.01 0.00 -0.04 1.49 1.47 1p3oE1 ILE 724 HG13 0.08 0.02 -0.03 -0.04 1.21 1.24 1p3oE1 ILE 724 HG23 -0.05 -0.00 -0.10 -0.04 0.93 0.74 1p3oE1 ILE 724 HD13 0.06 0.00 -0.05 -0.04 0.88 0.85 1p3oE1 GLN 725 H 0.01 0.54 -0.30 -0.55 8.47 8.18 1p3oE1 GLN 725 HA 0.00 0.03 0.36 -0.75 4.36 3.99 1p3oE1 GLN 725 HB2 0.01 0.08 0.07 -0.04 2.15 2.28 1p3oE1 GLN 725 HB3 0.01 0.00 -0.03 -0.04 2.02 1.96 1p3oE1 GLN 725 HG2 0.01 0.00 -0.03 -0.04 2.40 2.34 1p3oE1 GLN 725 HG3 0.01 -0.00 -0.04 -0.04 2.39 2.31 1p3oE1 GLN 725 HE21 0.01 -0.02 -0.10 -0.04 6.97 6.83 1p3oE1 GLN 725 HE22 0.02 -0.01 -0.09 -0.04 7.69 7.57 1p3oE1 LEU 726 H 0.01 0.33 -0.23 -0.55 8.37 7.93 1p3oE1 LEU 726 HA -0.00 0.07 0.48 -0.75 4.35 4.14 1p3oE1 LEU 726 HB2 0.01 0.05 0.13 -0.04 1.64 1.80 1p3oE1 LEU 726 HB3 0.00 0.05 0.17 -0.04 1.64 1.82 1p3oE1 LEU 726 HG -0.02 -0.03 -0.14 -0.04 1.64 1.41 1p3oE1 LEU 726 HD13 -0.00 -0.01 0.06 -0.04 0.93 0.93 1p3oE1 LEU 726 HD23 -0.01 0.00 -0.01 -0.04 0.89 0.83 1p3oE1 ALA 727 H -0.01 0.48 -0.22 -0.55 8.40 8.10 1p3oE1 ALA 727 HA -0.02 0.08 0.48 -0.75 4.34 4.12 1p3oE1 ALA 727 HB3 -0.03 0.03 0.01 -0.04 1.41 1.38 1p3oE1 ARG 728 H -0.01 0.49 -0.13 -0.55 8.46 8.26 1p3oE1 ARG 728 HA 0.00 0.06 0.48 -0.75 4.34 4.13 1p3oE1 ARG 728 HB2 0.01 0.08 -0.03 -0.04 1.90 1.92 1p3oE1 ARG 728 HB3 0.03 -0.05 -0.02 -0.04 1.80 1.72 1p3oE1 ARG 728 HG2 -0.02 -0.06 -0.03 -0.04 1.67 1.52 1p3oE1 ARG 728 HG3 -0.01 0.31 0.04 -0.04 1.67 1.97 1p3oE1 ARG 728 HD2 0.08 -0.02 -0.03 -0.04 3.22 3.22 1p3oE1 ARG 728 HD3 0.01 -0.03 -0.04 -0.04 3.22 3.11 1p3oE1 ARG 729 H -0.00 0.46 -0.35 -0.55 8.46 8.02 1p3oE1 ARG 729 HA 0.00 -0.08 0.13 -0.75 4.34 3.64 1p3oE1 ARG 729 HB2 0.00 0.06 0.03 -0.04 1.90 1.96 1p3oE1 ARG 729 HB3 -0.00 0.07 0.10 -0.04 1.80 1.92 1p3oE1 ARG 729 HG2 -0.00 -0.02 -0.16 -0.04 1.67 1.45 1p3oE1 ARG 729 HG3 0.00 -0.06 -0.10 -0.04 1.67 1.47 1p3oE1 ARG 729 HD2 0.00 0.02 -0.01 -0.04 3.22 3.19 1p3oE1 ARG 729 HD3 0.00 -0.05 -0.02 -0.04 3.22 3.11 1p3oE1 ILE 730 H -0.01 0.45 -0.26 -0.55 8.25 7.88 1p3oE1 ILE 730 HA -0.01 0.07 0.45 -0.75 4.18 3.94 1p3oE1 ILE 730 HB -0.02 0.06 0.16 -0.04 1.89 2.05 1p3oE1 ILE 730 HG12 -0.02 -0.04 0.01 -0.04 1.49 1.41 1p3oE1 ILE 730 HG13 -0.02 0.10 0.07 -0.04 1.21 1.32 1p3oE1 ILE 730 HG23 -0.02 -0.01 -0.11 -0.04 0.93 0.74 1p3oE1 ILE 730 HD13 -0.04 -0.02 -0.01 -0.04 0.88 0.77 1p3oE1 ARG 731 H -0.01 0.61 -0.12 -0.55 8.46 8.39 1p3oE1 ARG 731 HA -0.00 0.01 0.34 -0.75 4.34 3.94 1p3oE1 ARG 731 HB2 0.01 -0.05 0.17 -0.04 1.90 1.99 1p3oE1 ARG 731 HB3 0.02 -0.05 -0.01 -0.04 1.80 1.72 1p3oE1 ARG 731 HG2 -0.01 -0.05 0.04 -0.04 1.67 1.62 1p3oE1 ARG 731 HG3 -0.02 0.16 0.10 -0.04 1.67 1.87 1p3oE1 ARG 731 HD2 -0.03 -0.05 -0.22 -0.04 3.22 2.88 1p3oE1 ARG 731 HD3 0.02 -0.04 -0.04 -0.04 3.22 3.12 1p3oE1 GLY 732 H 0.01 0.27 -0.66 -0.55 8.43 7.50 1p3oE1 GLY 732 HA2 0.01 -0.04 0.29 -0.51 4.01 3.76 1p3oE1 GLY 732 HA3 0.01 0.19 0.73 -0.51 4.01 4.43 1p3oE1 GLU 733 H 0.02 0.51 0.07 -0.55 8.60 8.65 1p3oE1 GLU 733 HA 0.02 0.15 0.61 -0.75 4.29 4.32 1p3oE1 GLU 733 HB2 0.04 -0.01 0.06 -0.04 2.09 2.14 1p3oE1 GLU 733 HB3 0.04 -0.02 0.12 -0.04 1.99 2.08 1p3oE1 GLU 733 HG2 0.05 0.02 -0.05 -0.04 2.34 2.32 1p3oE1 GLU 733 HG3 0.05 0.01 -0.19 -0.04 2.34 2.17 1p3oE1 ARG 734 H 0.01 -0.15 -0.38 -0.55 8.46 7.39 1p3oE1 ARG 734 HA 0.01 0.06 0.20 -0.75 4.34 3.85 1p3oE1 ARG 734 HB2 0.01 -0.02 0.15 -0.04 1.90 2.00 1p3oE1 ARG 734 HB3 0.01 0.26 -0.09 -0.04 1.80 1.94 1p3oE1 ARG 734 HG2 0.01 -0.09 -0.53 -0.04 1.67 1.02 1p3oE1 ARG 734 HG3 0.01 0.04 -0.20 -0.04 1.67 1.48 1p3oE1 ARG 734 HD2 0.01 0.00 -0.03 -0.04 3.22 3.16 1p3oE1 ARG 734 HD3 0.01 -0.02 -0.11 -0.04 3.22 3.06 1p3oE1 ALA 735 H 0.01 -0.04 -0.06 -0.55 8.40 7.77 1p3oE1 ALA 735 HA 0.00 0.09 0.23 -0.75 4.34 3.91 1p3oE1 ALA 735 HB3 0.00 0.07 0.13 -0.04 1.41 1.57