============================================================================= 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. TRP 7 1.040 -0.688 -1.143 3.862 -99.200 -91.000 TRP6 7 1.020 0.271 -2.720 2.392 -99.200 -91.000 TYR 25 0.840 -1.655 2.565 -0.040 -99.200 -91.000 PHE 29 1.000 -2.618 11.822 1.564 -99.200 -91.000 HIS 32 0.900 -1.122 8.676 -7.124 -99.200 -91.000 TRP 35 1.040 2.266 4.015 -8.382 -99.200 -91.000 TRP6 35 1.020 2.189 1.796 -9.178 -99.200 -91.000 HIS 38 0.900 0.873 -2.092 -3.566 -99.200 -91.000 HIS 39 0.900 7.610 -0.069 -8.502 -99.200 -91.000 HIS 40 0.900 10.357 -2.344 -5.675 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2od1A12 ASP 658 H 0.01 0.01 -0.02 -0.55 8.40 7.86 2od1A12 ASP 658 HA 0.01 0.01 0.19 -0.75 4.63 4.08 2od1A12 ASP 658 HB2 0.02 -0.08 0.04 -0.04 2.71 2.65 2od1A12 ASP 658 HB3 0.02 0.01 -0.06 -0.04 2.70 2.64 2od1A12 SER 659 H 0.01 -0.05 -0.00 -0.55 8.46 7.87 2od1A12 SER 659 HA -0.01 0.17 0.57 -0.75 4.49 4.46 2od1A12 SER 659 HB2 0.00 0.03 -0.34 -0.04 3.95 3.61 2od1A12 SER 659 HB3 -0.02 -0.02 -0.03 -0.04 3.93 3.83 2od1A12 SER 660 H 0.01 0.12 0.07 -0.55 8.46 8.12 2od1A12 SER 660 HA -0.01 0.17 0.75 -0.75 4.49 4.65 2od1A12 SER 660 HB2 -0.07 -0.00 0.07 -0.04 3.95 3.91 2od1A12 SER 660 HB3 -0.05 -0.02 -0.01 -0.04 3.93 3.80 2od1A12 GLU 661 H 0.01 0.25 -0.02 -0.55 8.60 8.29 2od1A12 GLU 661 HA 0.04 0.18 0.70 -0.75 4.29 4.46 2od1A12 GLU 661 HB2 0.02 0.01 0.16 -0.04 2.09 2.24 2od1A12 GLU 661 HB3 0.02 -0.02 0.02 -0.04 1.99 1.97 2od1A12 GLU 661 HG2 0.01 0.04 -0.01 -0.04 2.34 2.34 2od1A12 GLU 661 HG3 0.01 0.04 0.05 -0.04 2.34 2.40 2od1A12 SER 662 H 0.05 0.32 -0.63 -0.55 8.46 7.64 2od1A12 SER 662 HA 0.04 0.09 0.68 -0.75 4.49 4.54 2od1A12 SER 662 HB2 0.01 0.01 -0.24 -0.04 3.95 3.69 2od1A12 SER 662 HB3 0.03 -0.06 -0.42 -0.04 3.93 3.43 2od1A12 CYS 663 H 0.07 0.07 -0.41 -0.55 8.50 7.68 2od1A12 CYS 663 HA 0.12 0.11 0.27 -0.75 4.58 4.32 2od1A12 CYS 663 HB2 0.07 0.40 -0.16 -0.04 2.97 3.24 2od1A12 CYS 663 HB3 0.09 -0.21 0.10 -0.04 2.97 2.91 2od1A12 TRP 664 H 0.32 0.39 0.23 -0.55 7.97 8.36 2od1A12 TRP 664 HA -0.05 0.14 0.31 -0.75 4.62 4.26 2od1A12 TRP 664 HB2 -0.13 -0.04 0.16 -0.04 3.23 3.17 2od1A12 TRP 664 HB3 -0.04 0.04 0.10 -0.04 3.23 3.30 2od1A12 TRP 664 HD1 -0.20 0.03 0.15 -0.04 7.22 7.16 2od1A12 TRP 664 HE1 -0.16 0.12 0.10 -0.04 10.20 10.21 2od1A12 TRP 664 HE3 -0.05 0.02 0.02 -0.04 7.59 7.54 2od1A12 TRP 664 HZ2 -0.08 0.14 -0.12 -0.04 7.44 7.33 2od1A12 TRP 664 HZ3 0.04 0.05 -0.00 -0.04 7.13 7.18 2od1A12 TRP 664 HH2 0.02 0.05 -0.06 -0.04 7.19 7.15 2od1A12 ASN 665 H 0.23 -0.24 -0.60 -0.55 8.53 7.37 2od1A12 ASN 665 HA 0.13 0.32 0.89 -0.75 4.76 5.35 2od1A12 ASN 665 HB2 0.17 0.08 -0.03 -0.04 2.88 3.06 2od1A12 ASN 665 HB3 0.16 -0.23 0.11 -0.04 2.79 2.78 2od1A12 ASN 665 HD21 0.13 -0.21 -0.03 -0.04 7.03 6.88 2od1A12 ASN 665 HD22 0.14 0.06 -0.11 -0.04 7.74 7.79 2od1A12 CYS 666 H 0.12 -0.11 0.05 -0.55 8.50 8.01 2od1A12 CYS 666 HA 0.09 0.14 0.39 -0.75 4.58 4.44 2od1A12 CYS 666 HB2 0.09 -0.12 0.18 -0.04 2.97 3.07 2od1A12 CYS 666 HB3 0.08 0.05 0.08 -0.04 2.97 3.14 2od1A12 GLY 667 H 0.08 0.20 -0.25 -0.55 8.43 7.91 2od1A12 GLY 667 HA2 0.03 0.09 0.15 -0.51 4.01 3.77 2od1A12 GLY 667 HA3 0.03 0.21 0.48 -0.51 4.01 4.22 2od1A12 ARG 668 H 0.05 -0.14 -0.47 -0.55 8.46 7.35 2od1A12 ARG 668 HA 0.03 0.28 0.83 -0.75 4.34 4.72 2od1A12 ARG 668 HB2 0.04 0.03 0.00 -0.04 1.90 1.93 2od1A12 ARG 668 HB3 0.04 -0.05 0.13 -0.04 1.80 1.87 2od1A12 ARG 668 HG2 0.03 0.06 -0.02 -0.04 1.67 1.70 2od1A12 ARG 668 HG3 0.03 -0.01 -0.00 -0.04 1.67 1.65 2od1A12 ARG 668 HD2 0.03 0.00 -0.18 -0.04 3.22 3.02 2od1A12 ARG 668 HD3 0.02 0.04 0.02 -0.04 3.22 3.26 2od1A12 LYS 669 H 0.05 0.13 0.18 -0.55 8.42 8.22 2od1A12 LYS 669 HA 0.03 0.26 0.80 -0.75 4.32 4.66 2od1A12 LYS 669 HB2 0.03 -0.06 -0.14 -0.04 1.87 1.66 2od1A12 LYS 669 HB3 0.03 0.09 -0.01 -0.04 1.79 1.86 2od1A12 LYS 669 HG2 0.02 0.13 0.22 -0.04 1.46 1.80 2od1A12 LYS 669 HG3 0.02 0.02 0.02 -0.04 1.46 1.48 2od1A12 LYS 669 HD2 0.02 -0.04 0.00 -0.04 1.69 1.63 2od1A12 LYS 669 HD3 0.02 0.08 0.01 -0.04 1.68 1.75 2od1A12 LYS 669 HE2 0.02 0.03 0.04 -0.04 2.99 3.03 2od1A12 LYS 669 HE3 0.01 -0.01 0.02 -0.04 2.99 2.98 2od1A12 ALA 670 H 0.03 0.36 -0.09 -0.55 8.40 8.15 2od1A12 ALA 670 HA 0.03 -0.03 0.45 -0.75 4.34 4.03 2od1A12 ALA 670 HB3 0.02 0.03 -0.47 -0.04 1.41 0.94 2od1A12 SER 671 H -0.02 0.21 0.02 -0.55 8.46 8.13 2od1A12 SER 671 HA 0.00 0.05 0.37 -0.75 4.49 4.16 2od1A12 SER 671 HB2 0.01 0.01 -0.37 -0.04 3.95 3.57 2od1A12 SER 671 HB3 0.00 -0.05 -0.00 -0.04 3.93 3.84 2od1A12 GLU 672 H -0.01 0.41 0.24 -0.55 8.60 8.70 2od1A12 GLU 672 HA -0.02 0.20 0.66 -0.75 4.29 4.37 2od1A12 GLU 672 HB2 0.00 -0.13 -0.14 -0.04 2.09 1.79 2od1A12 GLU 672 HB3 -0.01 0.03 -0.06 -0.04 1.99 1.91 2od1A12 GLU 672 HG2 -0.01 0.09 -0.07 -0.04 2.34 2.31 2od1A12 GLU 672 HG3 -0.01 0.03 -0.16 -0.04 2.34 2.15 2od1A12 THR 673 H -0.03 0.22 0.14 -0.55 8.28 8.06 2od1A12 THR 673 HA -0.17 0.26 1.02 -0.75 4.39 4.75 2od1A12 THR 673 HB -0.04 -0.02 -0.04 -0.04 4.32 4.17 2od1A12 THR 673 HG23 -0.07 0.06 -0.29 -0.04 1.22 0.87 2od1A12 CYS 674 H -0.18 0.88 0.09 -0.55 8.50 8.74 2od1A12 CYS 674 HA -0.01 0.00 0.36 -0.75 4.58 4.19 2od1A12 CYS 674 HB2 -0.06 0.09 0.12 -0.04 2.97 3.08 2od1A12 CYS 674 HB3 0.01 -0.20 0.18 -0.04 2.97 2.91 2od1A12 SER 675 H -0.04 0.14 0.24 -0.55 8.46 8.26 2od1A12 SER 675 HA -0.02 0.20 0.55 -0.75 4.49 4.47 2od1A12 SER 675 HB2 -0.04 0.06 0.05 -0.04 3.95 3.99 2od1A12 SER 675 HB3 -0.03 0.06 0.13 -0.04 3.93 4.05 2od1A12 GLY 676 H -0.01 -0.08 -0.19 -0.55 8.43 7.61 2od1A12 GLY 676 HA2 -0.02 0.23 0.60 -0.51 4.01 4.31 2od1A12 GLY 676 HA3 -0.02 0.01 0.25 -0.51 4.01 3.75 2od1A12 CYS 677 H 0.04 -0.13 -0.17 -0.55 8.50 7.69 2od1A12 CYS 677 HA 0.03 0.32 0.83 -0.75 4.58 5.00 2od1A12 CYS 677 HB2 0.06 0.15 0.08 -0.04 2.97 3.22 2od1A12 CYS 677 HB3 0.04 -0.02 -0.12 -0.04 2.97 2.83 2od1A12 ASN 678 H 0.01 0.13 -0.08 -0.55 8.53 8.04 2od1A12 ASN 678 HA -0.01 0.17 0.27 -0.75 4.76 4.43 2od1A12 ASN 678 HB2 0.01 0.15 -0.35 -0.04 2.88 2.65 2od1A12 ASN 678 HB3 0.01 -0.02 0.18 -0.04 2.79 2.92 2od1A12 ASN 678 HD21 0.00 -0.19 -0.46 -0.04 7.03 6.34 2od1A12 ASN 678 HD22 -0.00 0.05 -0.08 -0.04 7.74 7.67 2od1A12 THR 679 H 0.02 -0.21 -0.43 -0.55 8.28 7.11 2od1A12 THR 679 HA 0.05 0.27 0.91 -0.75 4.39 4.87 2od1A12 THR 679 HB 0.13 -0.19 0.06 -0.04 4.32 4.28 2od1A12 THR 679 HG23 0.25 -0.00 -0.06 -0.04 1.22 1.36 2od1A12 ALA 680 H -0.11 0.00 0.09 -0.55 8.40 7.84 2od1A12 ALA 680 HA -1.93 0.11 0.40 -0.75 4.34 2.16 2od1A12 ALA 680 HB3 -1.01 -0.00 0.07 -0.04 1.41 0.43 2od1A12 ARG 681 H -2.61 0.17 0.26 -0.55 8.46 5.74 2od1A12 ARG 681 HA -0.48 0.31 1.12 -0.75 4.34 4.54 2od1A12 ARG 681 HB2 -0.07 0.15 0.01 -0.04 1.90 1.95 2od1A12 ARG 681 HB3 -0.05 -0.03 0.05 -0.04 1.80 1.73 2od1A12 ARG 681 HG2 -0.04 -0.22 -0.10 -0.04 1.67 1.26 2od1A12 ARG 681 HG3 -0.13 0.27 0.03 -0.04 1.67 1.80 2od1A12 ARG 681 HD2 -0.01 0.09 -0.08 -0.04 3.22 3.17 2od1A12 ARG 681 HD3 0.05 0.03 -0.03 -0.04 3.22 3.23 2od1A12 TYR 682 H -0.19 1.01 0.33 -0.55 8.29 8.88 2od1A12 TYR 682 HA -0.10 0.00 0.75 -0.75 4.56 4.45 2od1A12 TYR 682 HB2 -0.19 0.08 -0.10 -0.04 3.06 2.81 2od1A12 TYR 682 HB3 -0.21 -0.20 0.09 -0.04 2.98 2.62 2od1A12 TYR 682 HD2 -0.19 -0.07 -0.22 -0.04 7.15 6.63 2od1A12 TYR 682 HE2 -0.28 0.01 -0.12 -0.04 6.85 6.42 2od1A12 CYS 683 H -0.00 0.08 0.22 -0.55 8.50 8.25 2od1A12 CYS 683 HA 0.00 0.19 0.61 -0.75 4.58 4.63 2od1A12 CYS 683 HB2 0.05 0.14 0.14 -0.04 2.97 3.26 2od1A12 CYS 683 HB3 0.04 0.17 0.27 -0.04 2.97 3.41 2od1A12 GLY 684 H -0.22 0.00 0.07 -0.55 8.43 7.73 2od1A12 GLY 684 HA2 -0.06 0.27 0.48 -0.51 4.01 4.18 2od1A12 GLY 684 HA3 -0.21 0.07 0.34 -0.51 4.01 3.69 2od1A12 SER 685 H -0.02 0.28 0.15 -0.55 8.46 8.33 2od1A12 SER 685 HA -0.08 0.13 0.45 -0.75 4.49 4.23 2od1A12 SER 685 HB2 0.00 0.02 0.17 -0.04 3.95 4.10 2od1A12 SER 685 HB3 -0.10 0.08 -0.04 -0.04 3.93 3.84 2od1A12 PHE 686 H 0.14 0.12 -0.04 -0.55 8.34 8.02 2od1A12 PHE 686 HA -0.07 0.17 0.41 -0.75 4.62 4.38 2od1A12 PHE 686 HB2 -0.02 0.11 0.01 -0.04 3.15 3.21 2od1A12 PHE 686 HB3 -0.05 0.08 0.10 -0.04 3.06 3.16 2od1A12 PHE 686 HD2 -0.01 0.03 -0.06 -0.04 7.28 7.21 2od1A12 PHE 686 HE2 0.02 0.08 -0.01 -0.04 7.38 7.42 2od1A12 PHE 686 HZ 0.02 0.09 -0.03 -0.04 7.32 7.36 2od1A12 CYS 687 H -1.49 0.05 -0.27 -0.55 8.50 6.23 2od1A12 CYS 687 HA -0.13 0.15 0.40 -0.75 4.58 4.25 2od1A12 CYS 687 HB2 -0.62 -0.10 0.15 -0.04 2.97 2.35 2od1A12 CYS 687 HB3 -0.09 0.00 0.04 -0.04 2.97 2.87 2od1A12 GLN 688 H -0.43 0.30 -0.36 -0.55 8.47 7.44 2od1A12 GLN 688 HA -1.90 0.05 0.37 -0.75 4.36 2.12 2od1A12 GLN 688 HB2 -0.45 0.00 0.03 -0.04 2.15 1.69 2od1A12 GLN 688 HB3 -0.21 0.15 0.07 -0.04 2.02 1.99 2od1A12 GLN 688 HG2 -0.47 -0.01 -0.01 -0.04 2.40 1.86 2od1A12 GLN 688 HG3 -0.21 -0.05 -0.13 -0.04 2.39 1.97 2od1A12 GLN 688 HE21 -0.08 -0.10 -0.06 -0.04 6.97 6.69 2od1A12 GLN 688 HE22 -0.18 0.05 -0.04 -0.04 7.69 7.47 2od1A12 HIS 689 H 0.01 0.41 -0.24 -0.55 8.41 8.05 2od1A12 HIS 689 HA 0.14 0.06 0.49 -0.75 4.63 4.57 2od1A12 HIS 689 HB2 0.02 0.05 0.22 -0.04 3.26 3.51 2od1A12 HIS 689 HB3 0.09 0.02 -0.02 -0.04 3.20 3.25 2od1A12 HIS 689 HD2 0.09 0.02 -0.01 -0.04 6.97 7.03 2od1A12 HIS 689 HE1 -0.11 -0.01 -0.03 -0.04 7.75 7.55 2od1A12 LYS 690 H 0.05 0.53 -0.08 -0.55 8.42 8.37 2od1A12 LYS 690 HA 0.08 0.09 0.45 -0.75 4.32 4.18 2od1A12 LYS 690 HB2 0.05 -0.01 0.18 -0.04 1.87 2.06 2od1A12 LYS 690 HB3 0.07 0.02 -0.02 -0.04 1.79 1.82 2od1A12 LYS 690 HG2 0.13 0.00 0.03 -0.04 1.46 1.58 2od1A12 LYS 690 HG3 0.14 -0.05 -0.02 -0.04 1.46 1.48 2od1A12 LYS 690 HD2 0.07 0.02 0.02 -0.04 1.69 1.75 2od1A12 LYS 690 HD3 0.07 0.01 0.04 -0.04 1.68 1.76 2od1A12 LYS 690 HE2 0.07 -0.00 -0.01 -0.04 2.99 3.01 2od1A12 LYS 690 HE3 0.08 -0.03 -0.02 -0.04 2.99 2.99 2od1A12 ASP 691 H -0.06 0.41 -0.21 -0.55 8.40 7.99 2od1A12 ASP 691 HA 0.06 0.14 0.62 -0.75 4.63 4.69 2od1A12 ASP 691 HB2 -0.02 0.06 0.07 -0.04 2.71 2.77 2od1A12 ASP 691 HB3 0.26 -0.03 0.03 -0.04 2.70 2.92 2od1A12 TRP 692 H 0.09 0.21 -0.47 -0.55 7.97 7.25 2od1A12 TRP 692 HA 0.02 -0.06 0.37 -0.75 4.62 4.20 2od1A12 TRP 692 HB2 -0.20 -0.02 0.11 -0.04 3.23 3.08 2od1A12 TRP 692 HB3 -0.18 0.12 0.30 -0.04 3.23 3.43 2od1A12 TRP 692 HD1 -0.23 0.03 0.02 -0.04 7.22 7.01 2od1A12 TRP 692 HE1 -0.06 0.01 -0.05 -0.04 10.20 10.06 2od1A12 TRP 692 HE3 0.08 -0.07 0.03 -0.04 7.59 7.59 2od1A12 TRP 692 HZ2 0.01 0.03 -0.04 -0.04 7.44 7.40 2od1A12 TRP 692 HZ3 0.01 -0.01 -0.10 -0.04 7.13 6.98 2od1A12 TRP 692 HH2 0.02 0.05 -0.04 -0.04 7.19 7.18 2od1A12 GLU 693 H -0.21 0.33 -0.28 -0.55 8.60 7.89 2od1A12 GLU 693 HA -1.05 0.06 0.37 -0.75 4.29 2.92 2od1A12 GLU 693 HB2 -0.20 0.10 0.11 -0.04 2.09 2.06 2od1A12 GLU 693 HB3 -0.27 0.03 -0.04 -0.04 1.99 1.68 2od1A12 GLU 693 HG2 -0.38 -0.03 0.04 -0.04 2.34 1.92 2od1A12 GLU 693 HG3 -0.11 0.02 0.05 -0.04 2.34 2.26 2od1A12 LYS 694 H -0.19 0.16 -0.26 -0.55 8.42 7.57 2od1A12 LYS 694 HA -0.22 0.09 0.48 -0.75 4.32 3.91 2od1A12 LYS 694 HB2 -0.02 0.03 0.16 -0.04 1.87 2.00 2od1A12 LYS 694 HB3 -0.01 -0.01 -0.02 -0.04 1.79 1.71 2od1A12 LYS 694 HG2 -0.18 0.01 0.04 -0.04 1.46 1.30 2od1A12 LYS 694 HG3 -0.08 0.01 0.04 -0.04 1.46 1.40 2od1A12 LYS 694 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.65 2od1A12 LYS 694 HD3 -0.11 0.00 0.02 -0.04 1.68 1.55 2od1A12 LYS 694 HE2 -0.04 -0.00 0.01 -0.04 2.99 2.92 2od1A12 LYS 694 HE3 -0.02 0.00 0.01 -0.04 2.99 2.94 2od1A12 HIS 695 H 0.04 0.68 -0.11 -0.55 8.41 8.49 2od1A12 HIS 695 HA 0.15 -0.00 0.40 -0.75 4.63 4.42 2od1A12 HIS 695 HB2 0.20 0.07 -0.03 -0.04 3.26 3.46 2od1A12 HIS 695 HB3 0.35 0.12 0.10 -0.04 3.20 3.73 2od1A12 HIS 695 HD2 0.22 -0.00 -0.04 -0.04 6.97 7.10 2od1A12 HIS 695 HE1 0.03 0.03 -0.00 -0.04 7.75 7.76 2od1A12 HIS 696 H -0.39 0.51 -0.37 -0.55 8.41 7.61 2od1A12 HIS 696 HA -0.01 -0.04 0.39 -0.75 4.63 4.22 2od1A12 HIS 696 HB2 -0.24 -0.03 0.11 -0.04 3.26 3.06 2od1A12 HIS 696 HB3 -1.11 -0.01 0.10 -0.04 3.20 2.13 2od1A12 HIS 696 HD2 -0.83 -0.14 0.06 -0.04 6.97 6.01 2od1A12 HIS 696 HE1 -0.15 -0.10 -0.02 -0.04 7.75 7.44 2od1A12 HIS 697 H 0.18 0.39 -0.65 -0.55 8.41 7.79 2od1A12 HIS 697 HA 0.13 0.07 0.52 -0.75 4.63 4.60 2od1A12 HIS 697 HB2 0.04 0.27 0.19 -0.04 3.26 3.72 2od1A12 HIS 697 HB3 0.05 -0.05 0.03 -0.04 3.20 3.19 2od1A12 HIS 697 HD2 0.04 -0.02 0.05 -0.04 6.97 6.99 2od1A12 HIS 697 HE1 0.11 -0.04 -0.01 -0.04 7.75 7.77 2od1A12 ILE 698 H 0.12 0.29 -0.10 -0.55 8.25 8.01 2od1A12 ILE 698 HA 0.08 0.21 0.89 -0.75 4.18 4.60 2od1A12 ILE 698 HB 0.12 -0.02 0.15 -0.04 1.89 2.09 2od1A12 ILE 698 HG12 0.27 -0.02 0.02 -0.04 1.49 1.72 2od1A12 ILE 698 HG13 0.11 0.20 -0.01 -0.04 1.21 1.47 2od1A12 ILE 698 HG23 0.13 -0.02 -0.16 -0.04 0.93 0.84 2od1A12 ILE 698 HD13 0.36 -0.04 -0.04 -0.04 0.88 1.13 2od1A12 CYS 699 H -0.02 0.19 -0.03 -0.55 8.50 8.09 2od1A12 CYS 699 HA -0.06 0.16 0.82 -0.75 4.58 4.73 2od1A12 CYS 699 HB2 -0.83 0.06 -0.02 -0.04 2.97 2.14 2od1A12 CYS 699 HB3 -0.04 0.01 -0.11 -0.04 2.97 2.80 2od1A12 GLY 700 H 0.00 0.12 -0.07 -0.55 8.43 7.93 2od1A12 GLY 700 HA2 0.03 -0.02 0.32 -0.51 4.01 3.83 2od1A12 GLY 700 HA3 0.03 0.29 0.83 -0.51 4.01 4.65 2od1A12 GLN 701 H 0.01 0.28 -0.46 -0.55 8.47 7.75 2od1A12 GLN 701 HA 0.01 0.04 0.56 -0.75 4.36 4.21 2od1A12 GLN 701 HB2 0.02 0.06 0.09 -0.04 2.15 2.27 2od1A12 GLN 701 HB3 0.01 0.01 -0.02 -0.04 2.02 1.98 2od1A12 GLN 701 HG2 0.01 -0.00 -0.05 -0.04 2.40 2.31 2od1A12 GLN 701 HG3 0.00 -0.04 -0.15 -0.04 2.39 2.16 2od1A12 GLN 701 HE21 0.02 -0.03 -0.02 -0.04 6.97 6.89 2od1A12 GLN 701 HE22 0.02 0.07 -0.03 -0.04 7.69 7.70 2od1A12 THR 702 H 0.01 0.14 0.08 -0.55 8.28 7.96 2od1A12 THR 702 HA 0.02 0.19 0.75 -0.75 4.39 4.59 2od1A12 THR 702 HB 0.01 0.05 0.00 -0.04 4.32 4.35 2od1A12 THR 702 HG23 0.03 0.06 -0.04 -0.04 1.22 1.23 2od1A12 LEU 703 H 0.01 0.20 0.05 -0.55 8.37 8.07 2od1A12 LEU 703 HA 0.01 0.15 0.77 -0.75 4.35 4.52 2od1A12 LEU 703 HB2 0.00 0.00 0.11 -0.04 1.64 1.72 2od1A12 LEU 703 HB3 0.00 -0.00 0.17 -0.04 1.64 1.77 2od1A12 LEU 703 HG 0.01 0.19 0.09 -0.04 1.64 1.88 2od1A12 LEU 703 HD13 0.01 0.01 -0.20 -0.04 0.93 0.72 2od1A12 LEU 703 HD23 0.00 -0.01 0.01 -0.04 0.89 0.86 2od1A12 GLN 704 H 0.00 0.13 0.06 -0.55 8.47 8.11 2od1A12 GLN 704 HA 0.00 0.10 0.42 -0.75 4.36 4.13 2od1A12 GLN 704 HB2 0.00 -0.00 0.24 -0.04 2.15 2.35 2od1A12 GLN 704 HB3 0.00 0.18 0.09 -0.04 2.02 2.25 2od1A12 GLN 704 HG2 0.00 -0.09 -0.14 -0.04 2.40 2.13 2od1A12 GLN 704 HG3 0.00 -0.01 -0.09 -0.04 2.39 2.25 2od1A12 GLN 704 HE21 0.00 -0.02 0.03 -0.04 6.97 6.95 2od1A12 GLN 704 HE22 0.01 -0.05 0.04 -0.04 7.69 7.65 2od1A12 ALA 705 H 0.00 0.17 0.14 -0.55 8.40 8.16 2od1A12 ALA 705 HA 0.00 0.11 0.56 -0.75 4.34 4.26 2od1A12 ALA 705 HB3 0.00 0.01 -0.07 -0.04 1.41 1.31 2od1A12 GLN 706 H 0.00 0.30 0.16 -0.55 8.47 8.39 2od1A12 GLN 706 HA 0.00 0.10 0.51 -0.75 4.36 4.21 2od1A12 GLN 706 HB2 0.00 -0.02 0.02 -0.04 2.15 2.11 2od1A12 GLN 706 HB3 0.00 0.14 -0.01 -0.04 2.02 2.11 2od1A12 GLN 706 HG2 0.00 -0.05 -0.30 -0.04 2.40 2.02 2od1A12 GLN 706 HG3 0.00 0.01 -0.06 -0.04 2.39 2.30 2od1A12 GLN 706 HE21 0.00 -0.01 -0.08 -0.04 6.97 6.84 2od1A12 GLN 706 HE22 0.00 0.01 -0.06 -0.04 7.69 7.60 2od1A12 GLN 707 H 0.00 0.11 0.05 -0.55 8.47 8.09 2od1A12 GLN 707 HA 0.00 0.06 0.20 -0.75 4.36 3.87 2od1A12 GLN 707 HB2 0.00 -0.04 -0.41 -0.04 2.15 1.65 2od1A12 GLN 707 HB3 0.00 0.09 0.15 -0.04 2.02 2.22 2od1A12 GLN 707 HG2 0.00 0.01 0.04 -0.04 2.40 2.42 2od1A12 GLN 707 HG3 0.00 -0.02 0.03 -0.04 2.39 2.36 2od1A12 GLN 707 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.89 2od1A12 GLN 707 HE22 0.00 0.01 -0.02 -0.04 7.69 7.64