============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 7 1.000 -15.546-118.715 180.903 -99.200 -91.000 TRP 14 1.040 -23.976-108.322 176.270 -99.200 -91.000 TRP6 14 1.020 -22.479-109.939 177.133 -99.200 -91.000 PHE 30 1.000 -12.249-116.944 165.657 -99.200 -91.000 HIS 34 0.900 -12.469-116.287 160.614 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vuuJ1 THR 671 HA -0.34 -0.03 0.15 -0.75 4.39 3.42 2vuuJ1 THR 671 HB -1.36 -0.02 -0.10 -0.04 4.32 2.80 2vuuJ1 THR 671 HG23 -1.48 -0.05 0.03 -0.04 1.22 -0.32 2vuuJ1 THR 672 H -0.42 0.24 0.10 -0.55 8.28 7.65 2vuuJ1 THR 672 HA 0.29 0.25 0.51 -0.75 4.39 4.69 2vuuJ1 THR 672 HB 0.05 -0.06 -0.15 -0.04 4.32 4.11 2vuuJ1 THR 672 HG23 0.20 -0.00 -0.20 -0.04 1.22 1.17 2vuuJ1 CYS 673 H 0.30 0.45 0.13 -0.55 8.50 8.82 2vuuJ1 CYS 673 HA 0.32 0.27 0.77 -0.75 4.58 5.18 2vuuJ1 CYS 673 HB2 0.19 0.10 0.02 -0.04 2.97 3.24 2vuuJ1 CYS 673 HB3 0.07 -0.31 0.25 -0.04 2.97 2.94 2vuuJ1 THR 674 H 0.07 0.63 0.29 -0.55 8.28 8.72 2vuuJ1 THR 674 HA 0.03 0.10 0.29 -0.75 4.39 4.06 2vuuJ1 THR 674 HB -0.01 -0.10 0.07 -0.04 4.32 4.24 2vuuJ1 THR 674 HG23 0.02 0.00 0.03 -0.04 1.22 1.22 2vuuJ1 ASN 675 H -0.15 -0.16 -0.33 -0.55 8.53 7.34 2vuuJ1 ASN 675 HA -0.34 0.29 0.83 -0.75 4.76 4.79 2vuuJ1 ASN 675 HB2 -0.11 -0.02 0.04 -0.04 2.88 2.76 2vuuJ1 ASN 675 HB3 -0.15 -0.23 0.16 -0.04 2.79 2.52 2vuuJ1 ASN 675 HD21 -0.14 0.73 0.03 -0.04 7.03 7.60 2vuuJ1 ASN 675 HD22 -0.13 -0.25 0.03 -0.04 7.74 7.36 2vuuJ1 CYS 676 H -0.23 -0.11 0.10 -0.55 8.50 7.71 2vuuJ1 CYS 676 HA -0.22 0.28 0.77 -0.75 4.58 4.65 2vuuJ1 CYS 676 HB2 -0.04 0.07 0.12 -0.04 2.97 3.08 2vuuJ1 CYS 676 HB3 -0.11 0.04 0.05 -0.04 2.97 2.92 2vuuJ1 PHE 677 H -0.37 0.28 -0.11 -0.55 8.34 7.59 2vuuJ1 PHE 677 HA 0.07 0.16 0.34 -0.75 4.62 4.44 2vuuJ1 PHE 677 HB2 0.03 0.14 0.10 -0.04 3.15 3.38 2vuuJ1 PHE 677 HB3 0.03 -0.03 0.12 -0.04 3.06 3.14 2vuuJ1 PHE 677 HD2 0.02 0.00 -0.19 -0.04 7.28 7.07 2vuuJ1 PHE 677 HE2 0.01 -0.03 -0.02 -0.04 7.38 7.30 2vuuJ1 PHE 677 HZ 0.01 -0.04 0.01 -0.04 7.32 7.25 2vuuJ1 THR 678 H 0.09 -0.13 -0.03 -0.55 8.28 7.65 2vuuJ1 THR 678 HA 0.10 0.24 0.67 -0.75 4.39 4.64 2vuuJ1 THR 678 HB 0.00 0.05 0.05 -0.04 4.32 4.39 2vuuJ1 THR 678 HG23 -0.07 -0.04 -0.09 -0.04 1.22 0.98 2vuuJ1 GLN 679 H 0.11 0.10 0.19 -0.55 8.47 8.32 2vuuJ1 GLN 679 HA 0.49 0.19 0.63 -0.75 4.36 4.91 2vuuJ1 GLN 679 HB2 0.13 -0.05 0.01 -0.04 2.15 2.20 2vuuJ1 GLN 679 HB3 0.18 0.14 0.15 -0.04 2.02 2.45 2vuuJ1 GLN 679 HG2 0.14 0.22 0.03 -0.04 2.40 2.75 2vuuJ1 GLN 679 HG3 0.16 -0.11 -0.49 -0.04 2.39 1.91 2vuuJ1 GLN 679 HE21 0.05 -0.03 -0.01 -0.04 6.97 6.94 2vuuJ1 GLN 679 HE22 0.09 0.06 -0.04 -0.04 7.69 7.76 2vuuJ1 THR 680 H 0.03 -0.01 0.09 -0.55 8.28 7.84 2vuuJ1 THR 680 HA 0.03 0.25 0.84 -0.75 4.39 4.75 2vuuJ1 THR 680 HB -0.02 -0.04 0.13 -0.04 4.32 4.34 2vuuJ1 THR 680 HG23 -0.01 0.02 -0.03 -0.04 1.22 1.16 2vuuJ1 THR 681 H -0.18 0.39 0.04 -0.55 8.28 7.98 2vuuJ1 THR 681 HA -0.24 0.10 0.41 -0.75 4.39 3.91 2vuuJ1 THR 681 HB -0.68 0.08 -0.29 -0.04 4.32 3.39 2vuuJ1 THR 681 HG23 -1.59 0.01 -0.35 -0.04 1.22 -0.75 2vuuJ1 PRO 682 HA -0.08 0.12 0.45 -0.51 4.44 4.42 2vuuJ1 PRO 682 HB2 -0.06 0.07 0.02 -0.04 2.28 2.27 2vuuJ1 PRO 682 HB3 -0.06 0.04 0.11 -0.04 2.02 2.06 2vuuJ1 PRO 682 HG2 -0.12 0.02 0.07 -0.04 2.03 1.97 2vuuJ1 PRO 682 HG3 -0.08 0.07 0.07 -0.04 2.03 2.05 2vuuJ1 PRO 682 HD2 -0.20 -0.02 0.25 -0.04 3.68 3.67 2vuuJ1 PRO 682 HD3 -0.12 0.17 0.15 -0.04 3.65 3.81 2vuuJ1 LEU 683 H -0.27 0.02 -0.27 -0.55 8.37 7.31 2vuuJ1 LEU 683 HA -0.04 0.17 0.55 -0.75 4.35 4.27 2vuuJ1 LEU 683 HB2 -0.03 0.15 -0.07 -0.04 1.64 1.65 2vuuJ1 LEU 683 HB3 -0.06 -0.12 -0.07 -0.04 1.64 1.34 2vuuJ1 LEU 683 HG 0.01 -0.07 -0.65 -0.04 1.64 0.89 2vuuJ1 LEU 683 HD13 0.06 -0.02 -0.02 -0.04 0.93 0.91 2vuuJ1 LEU 683 HD23 0.00 -0.00 -0.10 -0.04 0.89 0.75 2vuuJ1 TRP 684 H 0.20 0.22 0.06 -0.55 7.97 7.91 2vuuJ1 TRP 684 HA 0.00 0.07 0.75 -0.75 4.62 4.68 2vuuJ1 TRP 684 HB2 0.00 -0.01 0.17 -0.04 3.23 3.35 2vuuJ1 TRP 684 HB3 0.00 0.11 0.05 -0.04 3.23 3.36 2vuuJ1 TRP 684 HD1 0.00 0.01 -0.03 -0.04 7.22 7.16 2vuuJ1 TRP 684 HE1 0.01 0.07 -0.09 -0.04 10.20 10.14 2vuuJ1 TRP 684 HE3 0.00 0.20 -0.19 -0.04 7.59 7.56 2vuuJ1 TRP 684 HZ2 0.01 0.18 -0.34 -0.04 7.44 7.25 2vuuJ1 TRP 684 HZ3 0.00 -0.13 -0.69 -0.04 7.13 6.27 2vuuJ1 TRP 684 HH2 0.02 0.14 -0.37 -0.04 7.19 6.94 2vuuJ1 ARG 685 H 0.12 0.20 0.02 -0.55 8.46 8.24 2vuuJ1 ARG 685 HA 0.09 0.18 0.66 -0.75 4.34 4.51 2vuuJ1 ARG 685 HB2 0.05 -0.06 -0.10 -0.04 1.90 1.75 2vuuJ1 ARG 685 HB3 0.05 -0.02 0.08 -0.04 1.80 1.86 2vuuJ1 ARG 685 HG2 0.03 0.06 -0.10 -0.04 1.67 1.62 2vuuJ1 ARG 685 HG3 0.01 -0.04 -0.19 -0.04 1.67 1.41 2vuuJ1 ARG 685 HD2 0.01 -0.07 -0.09 -0.04 3.22 3.03 2vuuJ1 ARG 685 HD3 0.01 0.07 -0.16 -0.04 3.22 3.10 2vuuJ1 ARG 686 H 0.06 0.26 0.11 -0.55 8.46 8.34 2vuuJ1 ARG 686 HA 0.08 0.06 0.51 -0.75 4.34 4.23 2vuuJ1 ARG 686 HB2 0.04 0.03 -0.18 -0.04 1.90 1.75 2vuuJ1 ARG 686 HB3 0.07 0.10 -0.21 -0.04 1.80 1.71 2vuuJ1 ARG 686 HG2 0.05 -0.11 -0.19 -0.04 1.67 1.38 2vuuJ1 ARG 686 HG3 0.03 0.00 -0.15 -0.04 1.67 1.51 2vuuJ1 ARG 686 HD2 0.02 0.03 -0.09 -0.04 3.22 3.15 2vuuJ1 ARG 686 HD3 0.03 0.03 -0.15 -0.04 3.22 3.09 2vuuJ1 ASN 687 H 0.04 0.23 0.04 -0.55 8.53 8.29 2vuuJ1 ASN 687 HA 0.03 0.18 0.54 -0.75 4.76 4.75 2vuuJ1 ASN 687 HB2 0.02 0.07 0.10 -0.04 2.88 3.03 2vuuJ1 ASN 687 HB3 0.03 -0.02 0.01 -0.04 2.79 2.78 2vuuJ1 ASN 687 HD21 0.02 0.05 -0.07 -0.04 7.03 6.99 2vuuJ1 ASN 687 HD22 0.02 0.08 -0.05 -0.04 7.74 7.75 2vuuJ1 PRO 688 HA 0.01 0.11 0.40 -0.51 4.44 4.45 2vuuJ1 PRO 688 HB2 0.01 -0.02 0.08 -0.04 2.28 2.31 2vuuJ1 PRO 688 HB3 0.01 0.06 0.08 -0.04 2.02 2.13 2vuuJ1 PRO 688 HG2 0.01 0.06 0.08 -0.04 2.03 2.14 2vuuJ1 PRO 688 HG3 0.01 0.08 0.10 -0.04 2.03 2.18 2vuuJ1 PRO 688 HD2 0.02 0.07 0.18 -0.04 3.68 3.91 2vuuJ1 PRO 688 HD3 0.02 0.17 0.20 -0.04 3.65 3.99 2vuuJ1 GLU 689 H 0.01 0.05 -0.30 -0.55 8.60 7.81 2vuuJ1 GLU 689 HA 0.01 0.19 0.64 -0.75 4.29 4.38 2vuuJ1 GLU 689 HB2 0.01 0.05 0.18 -0.04 2.09 2.28 2vuuJ1 GLU 689 HB3 0.01 0.01 0.05 -0.04 1.99 2.02 2vuuJ1 GLU 689 HG2 0.01 -0.08 -0.04 -0.04 2.34 2.19 2vuuJ1 GLU 689 HG3 0.01 -0.03 -0.07 -0.04 2.34 2.21 2vuuJ1 GLY 690 H 0.01 0.41 -0.66 -0.55 8.43 7.65 2vuuJ1 GLY 690 HA2 0.01 0.05 0.21 -0.51 4.01 3.77 2vuuJ1 GLY 690 HA3 0.01 0.01 0.28 -0.51 4.01 3.79 2vuuJ1 GLN 691 H 0.02 -0.09 -0.51 -0.55 8.47 7.34 2vuuJ1 GLN 691 HA -0.00 0.20 0.57 -0.75 4.36 4.37 2vuuJ1 GLN 691 HB2 0.02 -0.16 -0.01 -0.04 2.15 1.95 2vuuJ1 GLN 691 HB3 0.02 0.06 0.03 -0.04 2.02 2.09 2vuuJ1 GLN 691 HG2 0.00 0.06 0.03 -0.04 2.40 2.46 2vuuJ1 GLN 691 HG3 0.01 0.07 -0.05 -0.04 2.39 2.38 2vuuJ1 GLN 691 HE21 0.02 -0.01 0.01 -0.04 6.97 6.95 2vuuJ1 GLN 691 HE22 0.01 0.04 0.02 -0.04 7.69 7.72 2vuuJ1 PRO 692 HA 0.09 0.22 0.65 -0.51 4.44 4.89 2vuuJ1 PRO 692 HB2 -0.13 0.08 0.08 -0.04 2.28 2.27 2vuuJ1 PRO 692 HB3 -0.20 0.06 0.15 -0.04 2.02 1.98 2vuuJ1 PRO 692 HG2 0.01 -0.09 0.26 -0.04 2.03 2.16 2vuuJ1 PRO 692 HG3 -0.08 0.05 0.15 -0.04 2.03 2.11 2vuuJ1 PRO 692 HD2 -0.00 0.04 0.25 -0.04 3.68 3.92 2vuuJ1 PRO 692 HD3 -0.04 0.21 0.24 -0.04 3.65 4.02 2vuuJ1 LEU 693 H 0.31 0.69 0.25 -0.55 8.37 9.07 2vuuJ1 LEU 693 HA 0.17 -0.07 0.86 -0.75 4.35 4.56 2vuuJ1 LEU 693 HB2 0.11 0.07 -0.31 -0.04 1.64 1.46 2vuuJ1 LEU 693 HB3 0.07 -0.06 -0.07 -0.04 1.64 1.54 2vuuJ1 LEU 693 HG 0.06 0.06 -0.34 -0.04 1.64 1.37 2vuuJ1 LEU 693 HD13 0.04 0.00 -0.24 -0.04 0.93 0.69 2vuuJ1 LEU 693 HD23 0.02 -0.01 0.04 -0.04 0.89 0.90 2vuuJ1 CYS 694 H 0.03 -0.03 0.16 -0.55 8.50 8.12 2vuuJ1 CYS 694 HA -0.54 0.25 0.53 -0.75 4.58 4.07 2vuuJ1 CYS 694 HB2 -0.27 0.05 0.16 -0.04 2.97 2.88 2vuuJ1 CYS 694 HB3 -0.21 0.09 0.09 -0.04 2.97 2.89 2vuuJ1 ASN 695 H -0.29 0.20 0.22 -0.55 8.53 8.11 2vuuJ1 ASN 695 HA -0.06 0.11 0.39 -0.75 4.76 4.44 2vuuJ1 ASN 695 HB2 -0.15 0.16 0.23 -0.04 2.88 3.08 2vuuJ1 ASN 695 HB3 -0.12 -0.08 0.15 -0.04 2.79 2.70 2vuuJ1 ASN 695 HD21 -0.04 0.05 -0.04 -0.04 7.03 6.96 2vuuJ1 ASN 695 HD22 -0.07 -0.03 -0.01 -0.04 7.74 7.59 2vuuJ1 ALA 696 H -0.09 0.04 -0.17 -0.55 8.40 7.64 2vuuJ1 ALA 696 HA 0.01 0.15 0.40 -0.75 4.34 4.15 2vuuJ1 ALA 696 HB3 -0.04 0.01 0.08 -0.04 1.41 1.42 2vuuJ1 CYS 697 H -0.04 0.01 -0.07 -0.55 8.50 7.86 2vuuJ1 CYS 697 HA 0.00 0.08 0.40 -0.75 4.58 4.30 2vuuJ1 CYS 697 HB2 -0.01 -0.10 0.18 -0.04 2.97 2.99 2vuuJ1 CYS 697 HB3 -0.02 0.08 0.06 -0.04 2.97 3.05 2vuuJ1 GLY 698 H 0.02 0.53 -0.24 -0.55 8.43 8.19 2vuuJ1 GLY 698 HA2 0.05 0.01 0.26 -0.51 4.01 3.82 2vuuJ1 GLY 698 HA3 0.04 0.05 0.15 -0.51 4.01 3.74 2vuuJ1 LEU 699 H 0.03 0.53 -0.22 -0.55 8.37 8.17 2vuuJ1 LEU 699 HA 0.00 0.03 0.49 -0.75 4.35 4.12 2vuuJ1 LEU 699 HB2 0.00 0.02 0.15 -0.04 1.64 1.77 2vuuJ1 LEU 699 HB3 0.04 0.03 0.22 -0.04 1.64 1.89 2vuuJ1 LEU 699 HG -0.02 -0.01 -0.23 -0.04 1.64 1.35 2vuuJ1 LEU 699 HD13 -0.03 -0.01 0.03 -0.04 0.93 0.87 2vuuJ1 LEU 699 HD23 0.00 -0.02 -0.04 -0.04 0.89 0.79 2vuuJ1 PHE 700 H 0.19 0.71 0.02 -0.55 8.34 8.70 2vuuJ1 PHE 700 HA 0.07 0.01 0.39 -0.75 4.62 4.33 2vuuJ1 PHE 700 HB2 0.03 -0.00 0.11 -0.04 3.15 3.24 2vuuJ1 PHE 700 HB3 0.02 -0.02 0.20 -0.04 3.06 3.23 2vuuJ1 PHE 700 HD2 0.06 0.12 -0.17 -0.04 7.28 7.25 2vuuJ1 PHE 700 HE2 -0.01 0.01 -0.15 -0.04 7.38 7.19 2vuuJ1 PHE 700 HZ -0.07 0.01 -0.05 -0.04 7.32 7.17 2vuuJ1 LEU 701 H 0.23 0.52 -0.05 -0.55 8.37 8.53 2vuuJ1 LEU 701 HA 0.19 0.21 0.24 -0.75 4.35 4.24 2vuuJ1 LEU 701 HB2 0.12 -0.07 0.02 -0.04 1.64 1.67 2vuuJ1 LEU 701 HB3 0.07 0.07 0.08 -0.04 1.64 1.82 2vuuJ1 LEU 701 HG 0.04 0.04 -0.30 -0.04 1.64 1.38 2vuuJ1 LEU 701 HD13 0.08 -0.02 -0.46 -0.04 0.93 0.49 2vuuJ1 LEU 701 HD23 0.04 -0.02 -0.09 -0.04 0.89 0.78 2vuuJ1 LYS 702 H 0.01 0.47 -0.26 -0.55 8.42 8.09 2vuuJ1 LYS 702 HA -0.03 -0.02 0.31 -0.75 4.32 3.83 2vuuJ1 LYS 702 HB2 -0.01 -0.01 0.13 -0.04 1.87 1.94 2vuuJ1 LYS 702 HB3 -0.04 0.08 0.18 -0.04 1.79 1.98 2vuuJ1 LYS 702 HG2 -0.06 0.03 -0.24 -0.04 1.46 1.15 2vuuJ1 LYS 702 HG3 -0.03 -0.04 0.04 -0.04 1.46 1.39 2vuuJ1 LYS 702 HD2 -0.01 -0.03 -0.00 -0.04 1.69 1.60 2vuuJ1 LYS 702 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.59 2vuuJ1 LYS 702 HE2 -0.04 0.01 -0.04 -0.04 2.99 2.88 2vuuJ1 LYS 702 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.90 2vuuJ1 LEU 703 H -0.18 0.53 -0.13 -0.55 8.37 8.04 2vuuJ1 LEU 703 HA -0.24 0.07 0.70 -0.75 4.35 4.13 2vuuJ1 LEU 703 HB2 -0.67 0.04 0.13 -0.04 1.64 1.10 2vuuJ1 LEU 703 HB3 -0.65 -0.07 0.06 -0.04 1.64 0.94 2vuuJ1 LEU 703 HG -0.16 0.07 0.05 -0.04 1.64 1.56 2vuuJ1 LEU 703 HD13 -0.14 -0.03 -0.06 -0.04 0.93 0.66 2vuuJ1 LEU 703 HD23 -0.14 -0.01 0.00 -0.04 0.89 0.70 2vuuJ1 HIS 704 H -0.29 0.63 0.07 -0.55 8.41 8.27 2vuuJ1 HIS 704 HA -0.14 0.24 1.13 -0.75 4.63 5.10 2vuuJ1 HIS 704 HB2 -0.63 0.02 0.02 -0.04 3.26 2.63 2vuuJ1 HIS 704 HB3 -0.23 -0.05 0.11 -0.04 3.20 2.99 2vuuJ1 HIS 704 HD2 -1.35 -0.02 0.01 -0.04 6.97 5.57 2vuuJ1 HIS 704 HE1 -0.12 -0.03 -0.04 -0.04 7.75 7.52 2vuuJ1 GLY 705 H -0.03 0.82 0.14 -0.55 8.43 8.81 2vuuJ1 GLY 705 HA2 0.02 0.02 0.33 -0.51 4.01 3.87 2vuuJ1 GLY 705 HA3 0.02 0.06 0.44 -0.51 4.01 4.03 2vuuJ1 VAL 706 H 0.15 0.15 -0.33 -0.55 8.24 7.65 2vuuJ1 VAL 706 HA 0.09 0.16 0.92 -0.75 4.13 4.55 2vuuJ1 VAL 706 HB 0.24 -0.00 -0.09 -0.04 2.12 2.22 2vuuJ1 VAL 706 HG13 0.10 0.07 -0.07 -0.04 0.97 1.03 2vuuJ1 VAL 706 HG23 0.07 0.01 -0.13 -0.04 0.95 0.86 2vuuJ1 VAL 707 H 0.07 0.12 0.09 -0.55 8.24 7.97 2vuuJ1 VAL 707 HA 0.08 -0.01 0.42 -0.75 4.13 3.87 2vuuJ1 VAL 707 HB -0.03 0.01 -0.01 -0.04 2.12 2.04 2vuuJ1 VAL 707 HG13 0.02 0.00 0.02 -0.04 0.97 0.97 2vuuJ1 VAL 707 HG23 -0.01 0.01 -0.05 -0.04 0.95 0.86 2vuuJ1 ARG 708 H -0.08 0.01 0.16 -0.55 8.46 7.99 2vuuJ1 ARG 708 HA -1.42 0.14 0.37 -0.75 4.34 2.68 2vuuJ1 ARG 708 HB2 -0.20 -0.06 0.18 -0.04 1.90 1.78 2vuuJ1 ARG 708 HB3 -0.24 -0.09 0.05 -0.04 1.80 1.48 2vuuJ1 ARG 708 HG2 -0.40 0.17 -0.10 -0.04 1.67 1.30 2vuuJ1 ARG 708 HG3 -0.89 0.05 0.01 -0.04 1.67 0.79 2vuuJ1 ARG 708 HD2 -0.04 0.04 -0.13 -0.04 3.22 3.05 2vuuJ1 ARG 708 HD3 -0.04 -0.08 -0.42 -0.04 3.22 2.64 2vuuJ1 PRO 709 HA -0.13 0.05 0.59 -0.51 4.44 4.44 2vuuJ1 PRO 709 HB2 -0.08 0.07 0.03 -0.04 2.28 2.25 2vuuJ1 PRO 709 HB3 -0.09 0.04 0.09 -0.04 2.02 2.02 2vuuJ1 PRO 709 HG2 -0.18 -0.02 0.10 -0.04 2.03 1.89 2vuuJ1 PRO 709 HG3 -0.09 0.03 0.06 -0.04 2.03 1.99 2vuuJ1 PRO 709 HD2 -1.04 -0.01 0.19 -0.04 3.68 2.79 2vuuJ1 PRO 709 HD3 -0.40 0.27 0.16 -0.04 3.65 3.64 2vuuJ1 LEU 710 H -0.07 0.15 0.17 -0.55 8.37 8.07 2vuuJ1 LEU 710 HA -0.07 0.13 0.81 -0.75 4.35 4.47 2vuuJ1 LEU 710 HB2 -0.03 0.08 0.06 -0.04 1.64 1.71 2vuuJ1 LEU 710 HB3 -0.02 -0.09 0.15 -0.04 1.64 1.63 2vuuJ1 LEU 710 HG -0.11 0.09 -0.26 -0.04 1.64 1.32 2vuuJ1 LEU 710 HD13 -0.09 -0.03 -0.14 -0.04 0.93 0.62 2vuuJ1 LEU 710 HD23 -0.09 -0.02 -0.09 -0.04 0.89 0.65 2vuuJ1 SER 711 H -0.02 0.05 0.10 -0.55 8.46 8.05 2vuuJ1 SER 711 HA -0.01 0.28 0.85 -0.75 4.49 4.86 2vuuJ1 SER 711 HB2 -0.00 -0.20 0.19 -0.04 3.95 3.90 2vuuJ1 SER 711 HB3 -0.01 0.05 0.04 -0.04 3.93 3.96 2vuuJ1 LEU 712 H 0.00 0.10 0.05 -0.55 8.37 7.97 2vuuJ1 LEU 712 HA 0.00 0.04 0.20 -0.75 4.35 3.84 2vuuJ1 LEU 712 HB2 0.02 0.28 0.05 -0.04 1.64 1.95 2vuuJ1 LEU 712 HB3 0.01 0.01 0.08 -0.04 1.64 1.70 2vuuJ1 LEU 712 HG 0.01 -0.10 -0.24 -0.04 1.64 1.27 2vuuJ1 LEU 712 HD13 0.02 0.02 -0.04 -0.04 0.93 0.88 2vuuJ1 LEU 712 HD23 0.01 0.00 0.01 -0.04 0.89 0.87