============================================================================= 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 6 1.000 11.080 46.835 45.904 -99.200 -91.000 TYR 9 0.840 10.121 50.336 50.051 -99.200 -91.000 PHE 10 1.000 15.464 46.351 49.907 -99.200 -91.000 HIS 20 0.900 17.983 32.610 46.865 -99.200 -91.000 HIS 23 0.900 25.465 27.141 45.668 -99.200 -91.000 PHE 26 1.000 26.462 29.559 38.245 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h8dH1 GLY 675 HA2 -0.01 -0.10 0.22 -0.51 4.01 3.60 3h8dH1 GLY 675 HA3 -0.01 -0.01 0.12 -0.51 4.01 3.61 3h8dH1 THR 676 H -0.02 0.06 0.08 -0.55 8.28 7.86 3h8dH1 THR 676 HA -0.07 0.08 0.54 -0.75 4.39 4.19 3h8dH1 THR 676 HB 0.00 -0.09 0.09 -0.04 4.32 4.28 3h8dH1 THR 676 HG23 -0.16 0.01 0.03 -0.04 1.22 1.07 3h8dH1 SER 677 H 0.01 0.08 0.19 -0.55 8.46 8.19 3h8dH1 SER 677 HA 0.04 0.18 0.40 -0.75 4.49 4.35 3h8dH1 SER 677 HB2 0.05 0.03 0.19 -0.04 3.95 4.17 3h8dH1 SER 677 HB3 0.03 0.14 0.19 -0.04 3.93 4.26 3h8dH1 SER 678 H 0.05 0.20 0.20 -0.55 8.46 8.37 3h8dH1 SER 678 HA 0.07 0.16 0.53 -0.75 4.49 4.49 3h8dH1 SER 678 HB2 0.04 0.06 0.08 -0.04 3.95 4.09 3h8dH1 SER 678 HB3 0.04 0.08 0.14 -0.04 3.93 4.15 3h8dH1 ALA 679 H 0.08 0.06 -0.10 -0.55 8.40 7.90 3h8dH1 ALA 679 HA 0.07 0.15 0.51 -0.75 4.34 4.32 3h8dH1 ALA 679 HB3 0.07 0.03 0.05 -0.04 1.41 1.52 3h8dH1 PHE 680 H 0.24 0.04 -0.26 -0.55 8.34 7.81 3h8dH1 PHE 680 HA 0.17 0.12 0.59 -0.75 4.62 4.74 3h8dH1 PHE 680 HB2 0.04 -0.03 0.10 -0.04 3.15 3.22 3h8dH1 PHE 680 HB3 0.06 0.07 0.07 -0.04 3.06 3.21 3h8dH1 PHE 680 HD2 0.02 0.01 -0.10 -0.04 7.28 7.17 3h8dH1 PHE 680 HE2 -0.04 0.03 -0.03 -0.04 7.38 7.30 3h8dH1 PHE 680 HZ 0.26 0.04 -0.03 -0.04 7.32 7.55 3h8dH1 SER 681 H 0.23 0.54 -0.11 -0.55 8.46 8.57 3h8dH1 SER 681 HA 0.12 0.03 0.43 -0.75 4.49 4.32 3h8dH1 SER 681 HB2 0.07 0.01 0.05 -0.04 3.95 4.04 3h8dH1 SER 681 HB3 0.12 0.08 0.07 -0.04 3.93 4.15 3h8dH1 SER 682 H 0.08 0.46 -0.25 -0.55 8.46 8.21 3h8dH1 SER 682 HA 0.02 0.05 0.54 -0.75 4.49 4.34 3h8dH1 SER 682 HB2 0.06 0.11 0.21 -0.04 3.95 4.29 3h8dH1 SER 682 HB3 0.04 0.02 -0.04 -0.04 3.93 3.91 3h8dH1 TYR 683 H 0.11 0.47 -0.12 -0.55 8.29 8.20 3h8dH1 TYR 683 HA -0.08 0.01 0.43 -0.75 4.56 4.18 3h8dH1 TYR 683 HB2 -0.07 -0.03 0.14 -0.04 3.06 3.06 3h8dH1 TYR 683 HB3 -0.20 0.04 0.29 -0.04 2.98 3.07 3h8dH1 TYR 683 HD2 -0.50 0.02 0.01 -0.04 7.15 6.64 3h8dH1 TYR 683 HE2 -0.10 -0.00 -0.05 -0.04 6.85 6.66 3h8dH1 PHE 684 H -0.10 0.71 -0.11 -0.55 8.34 8.28 3h8dH1 PHE 684 HA -0.77 -0.01 0.30 -0.75 4.62 3.40 3h8dH1 PHE 684 HB2 -0.58 0.02 0.07 -0.04 3.15 2.62 3h8dH1 PHE 684 HB3 -0.17 0.05 0.14 -0.04 3.06 3.04 3h8dH1 PHE 684 HD2 -0.09 0.13 -0.10 -0.04 7.28 7.17 3h8dH1 PHE 684 HE2 0.05 -0.01 -0.25 -0.04 7.38 7.12 3h8dH1 PHE 684 HZ 0.03 -0.00 -0.12 -0.04 7.32 7.19 3h8dH1 ASN 685 H 0.03 0.61 0.04 -0.55 8.53 8.65 3h8dH1 ASN 685 HA 0.01 0.27 0.52 -0.75 4.76 4.80 3h8dH1 ASN 685 HB2 0.01 0.11 0.20 -0.04 2.88 3.16 3h8dH1 ASN 685 HB3 -0.00 -0.06 0.02 -0.04 2.79 2.71 3h8dH1 ASN 685 HD21 0.07 -0.10 0.08 -0.04 7.03 7.04 3h8dH1 ASN 685 HD22 0.07 0.39 0.15 -0.04 7.74 8.30 3h8dH1 ASN 686 H -0.15 0.38 -0.34 -0.55 8.53 7.87 3h8dH1 ASN 686 HA -0.09 0.07 0.56 -0.75 4.76 4.54 3h8dH1 ASN 686 HB2 -0.07 0.17 0.12 -0.04 2.88 3.06 3h8dH1 ASN 686 HB3 -0.11 0.01 0.01 -0.04 2.79 2.65 3h8dH1 ASN 686 HD21 -0.04 -0.05 -0.00 -0.04 7.03 6.90 3h8dH1 ASN 686 HD22 -0.06 0.02 -0.08 -0.04 7.74 7.58 3h8dH1 LYS 687 H -0.42 0.40 -0.00 -0.55 8.42 7.84 3h8dH1 LYS 687 HA -0.20 0.14 0.75 -0.75 4.32 4.26 3h8dH1 LYS 687 HB2 -0.84 0.09 0.09 -0.04 1.87 1.17 3h8dH1 LYS 687 HB3 -0.29 -0.07 0.07 -0.04 1.79 1.46 3h8dH1 LYS 687 HG2 -0.16 -0.05 -0.16 -0.04 1.46 1.05 3h8dH1 LYS 687 HG3 -0.13 -0.05 0.03 -0.04 1.46 1.27 3h8dH1 LYS 687 HD2 -0.01 -0.04 0.02 -0.04 1.69 1.62 3h8dH1 LYS 687 HD3 -0.07 0.04 0.01 -0.04 1.68 1.62 3h8dH1 LYS 687 HE2 0.05 -0.03 -0.01 -0.04 2.99 2.96 3h8dH1 LYS 687 HE3 0.02 -0.03 -0.00 -0.04 2.99 2.93 3h8dH1 VAL 688 H -0.48 0.43 -0.01 -0.55 8.24 7.63 3h8dH1 VAL 688 HA -0.34 0.17 1.02 -0.75 4.13 4.22 3h8dH1 VAL 688 HB -1.76 0.03 0.13 -0.04 2.12 0.48 3h8dH1 VAL 688 HG13 -0.44 -0.03 -0.11 -0.04 0.97 0.35 3h8dH1 VAL 688 HG23 -0.72 -0.01 -0.15 -0.04 0.95 0.03 3h8dH1 GLY 689 H -0.46 0.53 0.21 -0.55 8.43 8.17 3h8dH1 GLY 689 HA2 -0.08 0.09 0.28 -0.51 4.01 3.79 3h8dH1 GLY 689 HA3 -0.06 0.04 0.51 -0.51 4.01 4.00 3h8dH1 ILE 690 H 0.05 0.15 0.11 -0.55 8.25 8.01 3h8dH1 ILE 690 HA 0.12 0.17 0.76 -0.75 4.18 4.48 3h8dH1 ILE 690 HB 0.04 -0.04 0.14 -0.04 1.89 1.99 3h8dH1 ILE 690 HG12 0.03 0.04 -0.01 -0.04 1.49 1.51 3h8dH1 ILE 690 HG13 0.02 -0.06 0.00 -0.04 1.21 1.13 3h8dH1 ILE 690 HG23 0.04 0.04 -0.06 -0.04 0.93 0.90 3h8dH1 ILE 690 HD13 0.01 -0.00 0.02 -0.04 0.88 0.87 3h8dH1 PRO 691 HA 0.05 0.01 0.44 -0.51 4.44 4.42 3h8dH1 PRO 691 HB2 -0.10 0.04 -0.04 -0.04 2.28 2.13 3h8dH1 PRO 691 HB3 -0.43 -0.00 0.07 -0.04 2.02 1.62 3h8dH1 PRO 691 HG2 -0.01 0.01 0.10 -0.04 2.03 2.08 3h8dH1 PRO 691 HG3 -0.09 -0.00 0.08 -0.04 2.03 1.98 3h8dH1 PRO 691 HD2 0.10 0.06 0.29 -0.04 3.68 4.09 3h8dH1 PRO 691 HD3 0.31 0.27 0.18 -0.04 3.65 4.37 3h8dH1 GLN 692 H 0.02 0.13 0.18 -0.55 8.47 8.26 3h8dH1 GLN 692 HA 0.01 0.18 0.81 -0.75 4.36 4.60 3h8dH1 GLN 692 HB2 0.03 0.00 0.01 -0.04 2.15 2.15 3h8dH1 GLN 692 HB3 0.01 -0.08 0.15 -0.04 2.02 2.07 3h8dH1 GLN 692 HG2 0.05 0.13 -0.15 -0.04 2.40 2.38 3h8dH1 GLN 692 HG3 0.03 -0.02 -0.01 -0.04 2.39 2.35 3h8dH1 GLN 692 HE21 0.02 -0.07 -0.08 -0.04 6.97 6.80 3h8dH1 GLN 692 HE22 0.03 0.15 -0.60 -0.04 7.69 7.23 3h8dH1 GLU 693 H -0.00 0.13 0.13 -0.55 8.60 8.31 3h8dH1 GLU 693 HA 0.01 0.13 0.57 -0.75 4.29 4.25 3h8dH1 GLU 693 HB2 -0.01 0.01 0.04 -0.04 2.09 2.09 3h8dH1 GLU 693 HB3 -0.03 -0.03 -0.02 -0.04 1.99 1.87 3h8dH1 GLU 693 HG2 -0.03 -0.01 -0.07 -0.04 2.34 2.19 3h8dH1 GLU 693 HG3 -0.02 0.08 -0.10 -0.04 2.34 2.25 3h8dH1 HIS 694 H 0.08 0.18 0.15 -0.55 8.41 8.28 3h8dH1 HIS 694 HA -0.03 0.17 0.93 -0.75 4.63 4.94 3h8dH1 HIS 694 HB2 -0.02 0.05 0.05 -0.04 3.26 3.31 3h8dH1 HIS 694 HB3 -0.03 -0.01 0.15 -0.04 3.20 3.27 3h8dH1 HIS 694 HD2 -0.02 -0.04 -0.15 -0.04 6.97 6.71 3h8dH1 HIS 694 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.66 3h8dH1 VAL 695 H -0.34 0.22 0.07 -0.55 8.24 7.64 3h8dH1 VAL 695 HA -0.31 0.15 0.81 -0.75 4.13 4.02 3h8dH1 VAL 695 HB -0.27 0.05 -0.02 -0.04 2.12 1.84 3h8dH1 VAL 695 HG13 -0.29 0.01 0.07 -0.04 0.97 0.72 3h8dH1 VAL 695 HG23 -0.61 -0.03 -0.19 -0.04 0.95 0.08 3h8dH1 ASP 696 H -0.22 0.29 0.11 -0.55 8.40 8.03 3h8dH1 ASP 696 HA -0.17 0.20 0.76 -0.75 4.63 4.67 3h8dH1 ASP 696 HB2 0.03 0.15 0.05 -0.04 2.71 2.90 3h8dH1 ASP 696 HB3 0.01 -0.00 0.23 -0.04 2.70 2.89 3h8dH1 HIS 697 H -0.17 0.30 -0.00 -0.55 8.41 8.00 3h8dH1 HIS 697 HA 0.05 0.10 0.48 -0.75 4.63 4.51 3h8dH1 HIS 697 HB2 0.01 0.02 0.06 -0.04 3.26 3.31 3h8dH1 HIS 697 HB3 0.03 0.05 0.04 -0.04 3.20 3.27 3h8dH1 HIS 697 HD2 -0.03 0.03 0.03 -0.04 6.97 6.96 3h8dH1 HIS 697 HE1 -0.09 0.04 -0.01 -0.04 7.75 7.65 3h8dH1 ASP 698 H 0.10 0.09 -0.17 -0.55 8.40 7.87 3h8dH1 ASP 698 HA 0.08 0.14 0.52 -0.75 4.63 4.62 3h8dH1 ASP 698 HB2 0.06 -0.01 0.06 -0.04 2.71 2.78 3h8dH1 ASP 698 HB3 0.05 0.08 0.01 -0.04 2.70 2.80 3h8dH1 ASP 699 H 0.06 0.04 -0.17 -0.55 8.40 7.79 3h8dH1 ASP 699 HA 0.03 0.12 0.59 -0.75 4.63 4.62 3h8dH1 ASP 699 HB2 0.06 0.08 0.17 -0.04 2.71 2.98 3h8dH1 ASP 699 HB3 0.05 0.05 0.00 -0.04 2.70 2.76 3h8dH1 PHE 700 H 0.18 0.42 -0.10 -0.55 8.34 8.29 3h8dH1 PHE 700 HA -0.00 0.08 0.39 -0.75 4.62 4.33 3h8dH1 PHE 700 HB2 -0.03 0.03 0.12 -0.04 3.15 3.22 3h8dH1 PHE 700 HB3 0.02 -0.01 0.18 -0.04 3.06 3.20 3h8dH1 PHE 700 HD2 0.01 0.01 -0.09 -0.04 7.28 7.16 3h8dH1 PHE 700 HE2 0.01 0.02 -0.03 -0.04 7.38 7.33 3h8dH1 PHE 700 HZ 0.01 0.03 -0.02 -0.04 7.32 7.29 3h8dH1 ASP 701 H 0.20 0.74 0.06 -0.55 8.40 8.85 3h8dH1 ASP 701 HA 0.01 0.04 0.54 -0.75 4.63 4.46 3h8dH1 ASP 701 HB2 0.08 0.04 0.11 -0.04 2.71 2.90 3h8dH1 ASP 701 HB3 0.06 -0.02 0.06 -0.04 2.70 2.76 3h8dH1 ALA 702 H 0.01 0.30 -0.37 -0.55 8.40 7.79 3h8dH1 ALA 702 HA -0.01 0.04 0.52 -0.75 4.34 4.13 3h8dH1 ALA 702 HB3 -0.00 0.03 0.13 -0.04 1.41 1.53 3h8dH1 ASN 703 H -0.08 0.46 -0.12 -0.55 8.53 8.24 3h8dH1 ASN 703 HA -0.07 0.04 0.59 -0.75 4.76 4.56 3h8dH1 ASN 703 HB2 -0.18 0.12 0.18 -0.04 2.88 2.95 3h8dH1 ASN 703 HB3 -0.14 -0.02 0.01 -0.04 2.79 2.60 3h8dH1 ASN 703 HD21 -0.02 -0.09 0.02 -0.04 7.03 6.91 3h8dH1 ASN 703 HD22 -0.03 0.30 0.04 -0.04 7.74 8.00 3h8dH1 GLN 704 H -0.26 0.45 -0.13 -0.55 8.47 7.98 3h8dH1 GLN 704 HA -0.18 0.05 0.48 -0.75 4.36 3.96 3h8dH1 GLN 704 HB2 -0.14 0.04 0.18 -0.04 2.15 2.19 3h8dH1 GLN 704 HB3 -0.11 -0.02 0.02 -0.04 2.02 1.87 3h8dH1 GLN 704 HG2 -0.90 0.23 0.10 -0.04 2.40 1.79 3h8dH1 GLN 704 HG3 -0.36 -0.06 -0.01 -0.04 2.39 1.92 3h8dH1 GLN 704 HE21 -0.03 0.00 -0.00 -0.04 6.97 6.90 3h8dH1 GLN 704 HE22 -0.03 -0.01 -0.00 -0.04 7.69 7.61 3h8dH1 LEU 705 H -0.07 0.61 -0.07 -0.55 8.37 8.30 3h8dH1 LEU 705 HA -0.03 0.01 0.51 -0.75 4.35 4.09 3h8dH1 LEU 705 HB2 -0.02 0.02 0.16 -0.04 1.64 1.76 3h8dH1 LEU 705 HB3 -0.03 0.13 0.19 -0.04 1.64 1.89 3h8dH1 LEU 705 HG -0.02 -0.01 -0.15 -0.04 1.64 1.43 3h8dH1 LEU 705 HD13 -0.01 -0.02 0.06 -0.04 0.93 0.92 3h8dH1 LEU 705 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.85 3h8dH1 LEU 706 H -0.05 0.47 -0.27 -0.55 8.37 7.98 3h8dH1 LEU 706 HA -0.03 -0.02 0.50 -0.75 4.35 4.05 3h8dH1 LEU 706 HB2 -0.04 0.10 0.18 -0.04 1.64 1.84 3h8dH1 LEU 706 HB3 -0.03 -0.03 0.02 -0.04 1.64 1.57 3h8dH1 LEU 706 HG -0.02 0.01 0.05 -0.04 1.64 1.64 3h8dH1 LEU 706 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.82 3h8dH1 LEU 706 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.84 3h8dH1 ASN 707 H -0.06 0.43 -0.25 -0.55 8.53 8.10 3h8dH1 ASN 707 HA -0.03 0.03 0.44 -0.75 4.76 4.44 3h8dH1 ASN 707 HB2 -0.06 0.22 0.16 -0.04 2.88 3.16 3h8dH1 ASN 707 HB3 -0.04 -0.06 0.03 -0.04 2.79 2.68 3h8dH1 ASN 707 HD21 -0.10 -0.06 -0.06 -0.04 7.03 6.77 3h8dH1 ASN 707 HD22 -0.09 -0.03 0.02 -0.04 7.74 7.60 3h8dH1 LYS 708 H -0.03 0.33 -0.37 -0.55 8.42 7.80 3h8dH1 LYS 708 HA -0.02 0.07 0.60 -0.75 4.32 4.21 3h8dH1 LYS 708 HB2 -0.02 0.14 0.19 -0.04 1.87 2.14 3h8dH1 LYS 708 HB3 -0.01 -0.05 0.03 -0.04 1.79 1.72 3h8dH1 LYS 708 HG2 -0.01 -0.03 -0.01 -0.04 1.46 1.36 3h8dH1 LYS 708 HG3 -0.03 0.08 -0.01 -0.04 1.46 1.46 3h8dH1 LYS 708 HD2 -0.02 -0.00 -0.00 -0.04 1.69 1.63 3h8dH1 LYS 708 HD3 -0.01 -0.03 0.00 -0.04 1.68 1.60 3h8dH1 LYS 708 HE2 -0.00 -0.04 -0.04 -0.04 2.99 2.87 3h8dH1 LYS 708 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.90 3h8dH1 ILE 709 H -0.02 0.55 0.13 -0.55 8.25 8.36 3h8dH1 ILE 709 HA -0.01 0.01 0.48 -0.75 4.18 3.91 3h8dH1 ILE 709 HB -0.02 0.03 0.17 -0.04 1.89 2.04 3h8dH1 ILE 709 HG12 -0.01 -0.04 0.04 -0.04 1.49 1.44 3h8dH1 ILE 709 HG13 -0.01 0.12 0.08 -0.04 1.21 1.36 3h8dH1 ILE 709 HG23 -0.01 -0.01 -0.09 -0.04 0.93 0.78 3h8dH1 ILE 709 HD13 -0.01 -0.03 -0.07 -0.04 0.88 0.73 3h8dH1 ASN 710 H -0.02 0.55 -0.26 -0.55 8.53 8.26 3h8dH1 ASN 710 HA -0.01 0.10 0.50 -0.75 4.76 4.59 3h8dH1 ASN 710 HB2 -0.02 0.12 0.05 -0.04 2.88 3.00 3h8dH1 ASN 710 HB3 -0.01 -0.05 0.14 -0.04 2.79 2.83 3h8dH1 ASN 710 HD21 -0.01 -0.07 -0.00 -0.04 7.03 6.90 3h8dH1 ASN 710 HD22 -0.02 -0.01 -0.02 -0.04 7.74 7.66 3h8dH1 GLU 711 H -0.01 0.24 -0.69 -0.55 8.60 7.59 3h8dH1 GLU 711 HA -0.01 0.07 0.42 -0.75 4.29 4.02 3h8dH1 GLU 711 HB2 -0.01 0.20 0.16 -0.04 2.09 2.39 3h8dH1 GLU 711 HB3 -0.01 0.16 0.11 -0.04 1.99 2.21 3h8dH1 GLU 711 HG2 -0.01 -0.04 0.05 -0.04 2.34 2.30 3h8dH1 GLU 711 HG3 -0.01 -0.04 0.07 -0.04 2.34 2.32