============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 7 1.000 9.734 10.732 43.864 -99.200 -91.000 TYR 10 0.840 10.142 7.353 39.583 -99.200 -91.000 PHE 11 1.000 15.243 10.905 42.190 -99.200 -91.000 HIS 21 0.900 17.556 24.173 46.634 -99.200 -91.000 HIS 24 0.900 24.427 28.736 50.962 -99.200 -91.000 PHE 27 1.000 22.183 26.853 58.240 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h8dG1 SER 674 HA -0.01 -0.04 0.20 -0.75 4.49 3.88 3h8dG1 SER 674 HB2 -0.01 -0.01 0.05 -0.04 3.95 3.95 3h8dG1 SER 674 HB3 -0.00 -0.01 -0.01 -0.04 3.93 3.87 3h8dG1 GLY 675 H -0.02 0.01 0.09 -0.55 8.43 7.96 3h8dG1 GLY 675 HA2 -0.02 -0.05 0.33 -0.51 4.01 3.76 3h8dG1 GLY 675 HA3 -0.01 0.17 0.74 -0.51 4.01 4.41 3h8dG1 THR 676 H -0.01 0.07 0.12 -0.55 8.28 7.91 3h8dG1 THR 676 HA -0.06 0.10 0.59 -0.75 4.39 4.27 3h8dG1 THR 676 HB 0.09 -0.09 0.11 -0.04 4.32 4.39 3h8dG1 THR 676 HG23 -0.25 0.01 0.02 -0.04 1.22 0.95 3h8dG1 SER 677 H 0.03 0.05 0.17 -0.55 8.46 8.17 3h8dG1 SER 677 HA 0.04 0.25 0.54 -0.75 4.49 4.57 3h8dG1 SER 677 HB2 0.06 -0.06 0.18 -0.04 3.95 4.08 3h8dG1 SER 677 HB3 0.03 0.16 0.14 -0.04 3.93 4.22 3h8dG1 SER 678 H 0.05 0.23 0.18 -0.55 8.46 8.38 3h8dG1 SER 678 HA 0.07 0.14 0.49 -0.75 4.49 4.44 3h8dG1 SER 678 HB2 0.04 0.06 0.10 -0.04 3.95 4.10 3h8dG1 SER 678 HB3 0.04 0.09 0.14 -0.04 3.93 4.15 3h8dG1 ALA 679 H 0.08 0.07 -0.11 -0.55 8.40 7.89 3h8dG1 ALA 679 HA 0.08 0.15 0.54 -0.75 4.34 4.36 3h8dG1 ALA 679 HB3 0.07 0.03 0.06 -0.04 1.41 1.52 3h8dG1 PHE 680 H 0.24 0.05 -0.24 -0.55 8.34 7.85 3h8dG1 PHE 680 HA 0.21 0.12 0.56 -0.75 4.62 4.76 3h8dG1 PHE 680 HB2 0.06 -0.02 0.10 -0.04 3.15 3.25 3h8dG1 PHE 680 HB3 0.06 0.03 0.10 -0.04 3.06 3.21 3h8dG1 PHE 680 HD2 0.04 0.01 -0.11 -0.04 7.28 7.18 3h8dG1 PHE 680 HE2 -0.03 0.03 -0.03 -0.04 7.38 7.31 3h8dG1 PHE 680 HZ 0.26 0.04 -0.02 -0.04 7.32 7.56 3h8dG1 SER 681 H 0.22 0.61 -0.07 -0.55 8.46 8.68 3h8dG1 SER 681 HA 0.13 0.02 0.41 -0.75 4.49 4.30 3h8dG1 SER 681 HB2 0.09 0.01 0.17 -0.04 3.95 4.17 3h8dG1 SER 681 HB3 0.07 0.02 -0.02 -0.04 3.93 3.95 3h8dG1 SER 682 H 0.08 0.51 -0.26 -0.55 8.46 8.24 3h8dG1 SER 682 HA 0.02 0.04 0.42 -0.75 4.49 4.22 3h8dG1 SER 682 HB2 0.04 0.06 0.13 -0.04 3.95 4.14 3h8dG1 SER 682 HB3 0.06 0.03 0.13 -0.04 3.93 4.10 3h8dG1 TYR 683 H 0.11 0.51 -0.12 -0.55 8.29 8.25 3h8dG1 TYR 683 HA -0.08 0.01 0.47 -0.75 4.56 4.21 3h8dG1 TYR 683 HB2 -0.06 -0.03 0.14 -0.04 3.06 3.07 3h8dG1 TYR 683 HB3 -0.19 0.01 0.30 -0.04 2.98 3.06 3h8dG1 TYR 683 HD2 -0.54 0.00 0.02 -0.04 7.15 6.60 3h8dG1 TYR 683 HE2 -0.09 -0.00 -0.04 -0.04 6.85 6.67 3h8dG1 PHE 684 H -0.17 0.84 -0.10 -0.55 8.34 8.37 3h8dG1 PHE 684 HA -0.85 -0.03 0.33 -0.75 4.62 3.32 3h8dG1 PHE 684 HB2 -0.70 0.01 0.10 -0.04 3.15 2.52 3h8dG1 PHE 684 HB3 -0.20 0.07 0.15 -0.04 3.06 3.04 3h8dG1 PHE 684 HD2 -0.15 0.09 -0.06 -0.04 7.28 7.12 3h8dG1 PHE 684 HE2 0.05 -0.01 -0.19 -0.04 7.38 7.18 3h8dG1 PHE 684 HZ 0.03 -0.00 -0.10 -0.04 7.32 7.20 3h8dG1 ASN 685 H -0.00 0.55 0.01 -0.55 8.53 8.53 3h8dG1 ASN 685 HA -0.05 0.19 0.52 -0.75 4.76 4.66 3h8dG1 ASN 685 HB2 -0.00 0.04 0.13 -0.04 2.88 3.01 3h8dG1 ASN 685 HB3 -0.01 -0.05 0.03 -0.04 2.79 2.71 3h8dG1 ASN 685 HD21 0.08 -0.13 0.09 -0.04 7.03 7.03 3h8dG1 ASN 685 HD22 0.07 0.77 0.23 -0.04 7.74 8.77 3h8dG1 ASN 686 H -0.15 0.47 -0.25 -0.55 8.53 8.06 3h8dG1 ASN 686 HA -0.09 0.04 0.59 -0.75 4.76 4.54 3h8dG1 ASN 686 HB2 -0.06 0.02 0.12 -0.04 2.88 2.92 3h8dG1 ASN 686 HB3 -0.10 0.04 0.15 -0.04 2.79 2.83 3h8dG1 ASN 686 HD21 -0.02 -0.05 -0.03 -0.04 7.03 6.88 3h8dG1 ASN 686 HD22 -0.01 -0.01 -0.04 -0.04 7.74 7.64 3h8dG1 LYS 687 H -0.43 0.53 0.02 -0.55 8.42 7.99 3h8dG1 LYS 687 HA -0.18 0.18 0.81 -0.75 4.32 4.37 3h8dG1 LYS 687 HB2 -0.54 -0.01 0.01 -0.04 1.87 1.29 3h8dG1 LYS 687 HB3 -0.15 -0.06 0.09 -0.04 1.79 1.63 3h8dG1 LYS 687 HG2 -0.21 0.08 0.05 -0.04 1.46 1.33 3h8dG1 LYS 687 HG3 0.03 -0.08 0.02 -0.04 1.46 1.39 3h8dG1 LYS 687 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.60 3h8dG1 LYS 687 HD3 -0.06 0.07 -0.16 -0.04 1.68 1.50 3h8dG1 LYS 687 HE2 0.04 -0.00 -0.02 -0.04 2.99 2.96 3h8dG1 LYS 687 HE3 0.08 -0.04 -0.01 -0.04 2.99 2.98 3h8dG1 VAL 688 H -0.51 0.47 0.01 -0.55 8.24 7.67 3h8dG1 VAL 688 HA -0.33 0.13 0.89 -0.75 4.13 4.06 3h8dG1 VAL 688 HB -1.62 0.05 0.18 -0.04 2.12 0.69 3h8dG1 VAL 688 HG13 -0.46 -0.03 -0.09 -0.04 0.97 0.35 3h8dG1 VAL 688 HG23 -0.69 -0.02 -0.09 -0.04 0.95 0.11 3h8dG1 GLY 689 H -0.51 0.47 0.20 -0.55 8.43 8.04 3h8dG1 GLY 689 HA2 -0.10 0.10 0.27 -0.51 4.01 3.77 3h8dG1 GLY 689 HA3 -0.09 0.05 0.54 -0.51 4.01 3.99 3h8dG1 ILE 690 H 0.03 0.14 0.10 -0.55 8.25 7.97 3h8dG1 ILE 690 HA 0.11 0.18 0.74 -0.75 4.18 4.45 3h8dG1 ILE 690 HB 0.04 -0.04 0.13 -0.04 1.89 1.98 3h8dG1 ILE 690 HG12 0.01 -0.04 0.06 -0.04 1.49 1.48 3h8dG1 ILE 690 HG13 0.01 -0.01 0.02 -0.04 1.21 1.20 3h8dG1 ILE 690 HG23 0.04 0.03 -0.06 -0.04 0.93 0.90 3h8dG1 ILE 690 HD13 0.02 0.02 -0.09 -0.04 0.88 0.78 3h8dG1 PRO 691 HA 0.12 0.02 0.43 -0.51 4.44 4.50 3h8dG1 PRO 691 HB2 -0.08 0.01 -0.07 -0.04 2.28 2.09 3h8dG1 PRO 691 HB3 -0.36 0.01 0.07 -0.04 2.02 1.69 3h8dG1 PRO 691 HG2 0.02 0.01 0.10 -0.04 2.03 2.11 3h8dG1 PRO 691 HG3 -0.02 0.01 0.08 -0.04 2.03 2.06 3h8dG1 PRO 691 HD2 0.12 0.06 0.30 -0.04 3.68 4.12 3h8dG1 PRO 691 HD3 0.38 0.30 0.22 -0.04 3.65 4.52 3h8dG1 GLN 692 H 0.04 0.17 0.18 -0.55 8.47 8.31 3h8dG1 GLN 692 HA 0.01 0.15 0.83 -0.75 4.36 4.60 3h8dG1 GLN 692 HB2 0.04 -0.01 0.03 -0.04 2.15 2.16 3h8dG1 GLN 692 HB3 0.02 0.00 0.05 -0.04 2.02 2.05 3h8dG1 GLN 692 HG2 0.05 0.12 -0.26 -0.04 2.40 2.27 3h8dG1 GLN 692 HG3 0.03 -0.02 -0.03 -0.04 2.39 2.33 3h8dG1 GLN 692 HE21 0.02 -0.08 -0.04 -0.04 6.97 6.83 3h8dG1 GLN 692 HE22 0.03 0.26 -0.50 -0.04 7.69 7.44 3h8dG1 GLU 693 H 0.00 0.12 0.11 -0.55 8.60 8.28 3h8dG1 GLU 693 HA 0.01 0.03 0.42 -0.75 4.29 3.99 3h8dG1 GLU 693 HB2 -0.01 0.01 0.10 -0.04 2.09 2.14 3h8dG1 GLU 693 HB3 -0.03 -0.03 0.03 -0.04 1.99 1.93 3h8dG1 GLU 693 HG2 -0.04 0.22 -0.21 -0.04 2.34 2.28 3h8dG1 GLU 693 HG3 -0.01 -0.02 0.02 -0.04 2.34 2.29 3h8dG1 HIS 694 H 0.09 0.12 0.19 -0.55 8.41 8.27 3h8dG1 HIS 694 HA -0.03 0.15 0.87 -0.75 4.63 4.87 3h8dG1 HIS 694 HB2 -0.02 0.06 0.10 -0.04 3.26 3.36 3h8dG1 HIS 694 HB3 -0.03 -0.03 0.14 -0.04 3.20 3.24 3h8dG1 HIS 694 HD2 -0.02 -0.05 -0.19 -0.04 6.97 6.67 3h8dG1 HIS 694 HE1 -0.02 -0.01 0.02 -0.04 7.75 7.70 3h8dG1 VAL 695 H -0.46 0.22 0.11 -0.55 8.24 7.56 3h8dG1 VAL 695 HA -0.30 0.16 0.81 -0.75 4.13 4.04 3h8dG1 VAL 695 HB -0.36 0.01 0.10 -0.04 2.12 1.82 3h8dG1 VAL 695 HG13 -0.57 -0.03 -0.15 -0.04 0.97 0.18 3h8dG1 VAL 695 HG23 -0.17 0.04 -0.13 -0.04 0.95 0.65 3h8dG1 ASP 696 H -0.22 0.26 0.08 -0.55 8.40 7.98 3h8dG1 ASP 696 HA -0.21 0.21 0.77 -0.75 4.63 4.64 3h8dG1 ASP 696 HB2 0.00 0.14 0.01 -0.04 2.71 2.82 3h8dG1 ASP 696 HB3 -0.01 0.00 0.20 -0.04 2.70 2.85 3h8dG1 HIS 697 H -0.19 0.29 0.04 -0.55 8.41 8.00 3h8dG1 HIS 697 HA 0.04 0.11 0.44 -0.75 4.63 4.46 3h8dG1 HIS 697 HB2 0.01 0.03 0.06 -0.04 3.26 3.31 3h8dG1 HIS 697 HB3 0.02 0.05 0.06 -0.04 3.20 3.29 3h8dG1 HIS 697 HD2 -0.03 0.03 0.02 -0.04 6.97 6.95 3h8dG1 HIS 697 HE1 -0.10 0.05 -0.02 -0.04 7.75 7.63 3h8dG1 ASP 698 H 0.09 0.08 -0.17 -0.55 8.40 7.85 3h8dG1 ASP 698 HA 0.09 0.15 0.59 -0.75 4.63 4.70 3h8dG1 ASP 698 HB2 0.05 -0.02 0.06 -0.04 2.71 2.77 3h8dG1 ASP 698 HB3 0.05 0.08 0.00 -0.04 2.70 2.79 3h8dG1 ASP 699 H 0.06 0.06 -0.14 -0.55 8.40 7.83 3h8dG1 ASP 699 HA 0.03 0.12 0.57 -0.75 4.63 4.60 3h8dG1 ASP 699 HB2 0.06 0.09 0.16 -0.04 2.71 2.97 3h8dG1 ASP 699 HB3 0.05 0.05 -0.03 -0.04 2.70 2.73 3h8dG1 PHE 700 H 0.19 0.35 -0.15 -0.55 8.34 8.17 3h8dG1 PHE 700 HA -0.00 0.08 0.31 -0.75 4.62 4.26 3h8dG1 PHE 700 HB2 -0.02 0.03 0.11 -0.04 3.15 3.23 3h8dG1 PHE 700 HB3 0.03 -0.00 0.15 -0.04 3.06 3.20 3h8dG1 PHE 700 HD2 0.01 0.01 -0.11 -0.04 7.28 7.16 3h8dG1 PHE 700 HE2 0.01 0.02 -0.03 -0.04 7.38 7.34 3h8dG1 PHE 700 HZ 0.01 0.03 -0.02 -0.04 7.32 7.29 3h8dG1 ASP 701 H 0.20 0.60 -0.02 -0.55 8.40 8.63 3h8dG1 ASP 701 HA 0.04 0.05 0.49 -0.75 4.63 4.46 3h8dG1 ASP 701 HB2 0.09 0.04 0.15 -0.04 2.71 2.95 3h8dG1 ASP 701 HB3 0.06 -0.02 0.05 -0.04 2.70 2.75 3h8dG1 ALA 702 H 0.02 0.38 -0.25 -0.55 8.40 8.00 3h8dG1 ALA 702 HA -0.01 0.03 0.57 -0.75 4.34 4.18 3h8dG1 ALA 702 HB3 0.00 0.02 0.13 -0.04 1.41 1.53 3h8dG1 ASN 703 H -0.07 0.49 -0.19 -0.55 8.53 8.21 3h8dG1 ASN 703 HA -0.07 0.03 0.59 -0.75 4.76 4.55 3h8dG1 ASN 703 HB2 -0.16 0.13 0.16 -0.04 2.88 2.97 3h8dG1 ASN 703 HB3 -0.15 -0.03 0.00 -0.04 2.79 2.58 3h8dG1 ASN 703 HD21 -0.02 -0.08 0.01 -0.04 7.03 6.91 3h8dG1 ASN 703 HD22 -0.03 0.25 0.01 -0.04 7.74 7.93 3h8dG1 GLN 704 H -0.23 0.39 -0.15 -0.55 8.47 7.94 3h8dG1 GLN 704 HA -0.18 0.06 0.58 -0.75 4.36 4.06 3h8dG1 GLN 704 HB2 -0.12 0.06 0.21 -0.04 2.15 2.27 3h8dG1 GLN 704 HB3 -0.09 -0.03 0.02 -0.04 2.02 1.88 3h8dG1 GLN 704 HG2 -0.87 0.21 0.07 -0.04 2.40 1.77 3h8dG1 GLN 704 HG3 -0.20 -0.06 -0.00 -0.04 2.39 2.08 3h8dG1 GLN 704 HE21 -0.05 0.00 0.01 -0.04 6.97 6.89 3h8dG1 GLN 704 HE22 -0.06 -0.00 0.02 -0.04 7.69 7.61 3h8dG1 LEU 705 H -0.06 0.60 -0.03 -0.55 8.37 8.33 3h8dG1 LEU 705 HA -0.03 0.01 0.49 -0.75 4.35 4.07 3h8dG1 LEU 705 HB2 -0.01 0.00 0.15 -0.04 1.64 1.74 3h8dG1 LEU 705 HB3 -0.02 0.11 0.22 -0.04 1.64 1.91 3h8dG1 LEU 705 HG -0.02 0.00 -0.20 -0.04 1.64 1.38 3h8dG1 LEU 705 HD13 -0.01 -0.02 0.05 -0.04 0.93 0.91 3h8dG1 LEU 705 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.85 3h8dG1 LEU 706 H -0.04 0.56 -0.14 -0.55 8.37 8.20 3h8dG1 LEU 706 HA -0.02 -0.01 0.48 -0.75 4.35 4.04 3h8dG1 LEU 706 HB2 -0.04 0.08 0.17 -0.04 1.64 1.81 3h8dG1 LEU 706 HB3 -0.03 -0.01 -0.02 -0.04 1.64 1.54 3h8dG1 LEU 706 HG -0.02 0.00 0.05 -0.04 1.64 1.63 3h8dG1 LEU 706 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.83 3h8dG1 LEU 706 HD23 -0.02 -0.01 0.02 -0.04 0.89 0.84 3h8dG1 ASN 707 H -0.06 0.46 -0.27 -0.55 8.53 8.12 3h8dG1 ASN 707 HA -0.04 0.02 0.49 -0.75 4.76 4.48 3h8dG1 ASN 707 HB2 -0.06 0.19 0.20 -0.04 2.88 3.16 3h8dG1 ASN 707 HB3 -0.04 -0.06 0.02 -0.04 2.79 2.67 3h8dG1 ASN 707 HD21 -0.11 -0.07 -0.03 -0.04 7.03 6.78 3h8dG1 ASN 707 HD22 -0.09 -0.05 0.03 -0.04 7.74 7.59 3h8dG1 LYS 708 H -0.03 0.42 -0.16 -0.55 8.42 8.09 3h8dG1 LYS 708 HA -0.02 0.03 0.50 -0.75 4.32 4.08 3h8dG1 LYS 708 HB2 -0.02 0.13 0.19 -0.04 1.87 2.12 3h8dG1 LYS 708 HB3 -0.01 -0.05 0.02 -0.04 1.79 1.71 3h8dG1 LYS 708 HG2 -0.01 -0.04 0.03 -0.04 1.46 1.39 3h8dG1 LYS 708 HG3 -0.02 0.04 0.04 -0.04 1.46 1.48 3h8dG1 LYS 708 HD2 -0.01 0.00 0.04 -0.04 1.69 1.68 3h8dG1 LYS 708 HD3 -0.01 -0.04 0.00 -0.04 1.68 1.59 3h8dG1 LYS 708 HE2 -0.01 -0.04 -0.04 -0.04 2.99 2.87 3h8dG1 LYS 708 HE3 -0.03 0.10 -0.12 -0.04 2.99 2.91 3h8dG1 ILE 709 H -0.02 0.60 0.04 -0.55 8.25 8.32 3h8dG1 ILE 709 HA -0.01 0.01 0.44 -0.75 4.18 3.86 3h8dG1 ILE 709 HB -0.02 0.03 0.17 -0.04 1.89 2.03 3h8dG1 ILE 709 HG12 -0.01 -0.04 0.03 -0.04 1.49 1.44 3h8dG1 ILE 709 HG13 -0.01 0.10 0.04 -0.04 1.21 1.29 3h8dG1 ILE 709 HG23 -0.01 -0.02 -0.12 -0.04 0.93 0.75 3h8dG1 ILE 709 HD13 -0.01 -0.03 -0.06 -0.04 0.88 0.74 3h8dG1 ASN 710 H -0.02 0.65 -0.22 -0.55 8.53 8.40 3h8dG1 ASN 710 HA -0.01 0.05 0.46 -0.75 4.76 4.51 3h8dG1 ASN 710 HB2 -0.02 0.15 0.08 -0.04 2.88 3.05 3h8dG1 ASN 710 HB3 -0.01 -0.07 0.13 -0.04 2.79 2.79 3h8dG1 ASN 710 HD21 -0.02 -0.07 -0.01 -0.04 7.03 6.89 3h8dG1 ASN 710 HD22 -0.02 -0.01 -0.04 -0.04 7.74 7.63 3h8dG1 GLU 711 H -0.01 0.29 -0.68 -0.55 8.60 7.65 3h8dG1 GLU 711 HA -0.01 0.02 0.18 -0.75 4.29 3.73 3h8dG1 GLU 711 HB2 -0.01 0.31 0.15 -0.04 2.09 2.49 3h8dG1 GLU 711 HB3 -0.01 -0.06 0.07 -0.04 1.99 1.94 3h8dG1 GLU 711 HG2 -0.01 -0.07 0.05 -0.04 2.34 2.27 3h8dG1 GLU 711 HG3 -0.01 0.03 0.04 -0.04 2.34 2.36