============================================================================= 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. TYR 4 0.840 9.590 -2.801 6.569 -99.200 -91.000 TRP 8 1.040 3.412 -6.701 2.080 -99.200 -91.000 TRP6 8 1.020 5.656 -7.046 1.455 -99.200 -91.000 TYR 11 0.840 1.842 -7.450 -4.665 -99.200 -91.000 TYR 12 0.840 -2.313 -4.145 0.398 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bn6A17 GLY 651 HA2 -0.07 -0.00 0.18 -0.51 4.01 3.60 2bn6A17 GLY 651 HA3 -0.07 -0.22 0.12 -0.51 4.01 3.32 2bn6A17 ALA 652 H -0.20 -0.04 0.05 -0.55 8.40 7.66 2bn6A17 ALA 652 HA -0.17 0.28 0.91 -0.75 4.34 4.59 2bn6A17 ALA 652 HB3 -0.51 -0.01 -0.05 -0.04 1.41 0.80 2bn6A17 ASP 653 H -0.37 -0.02 0.08 -0.55 8.40 7.55 2bn6A17 ASP 653 HA -0.06 -0.03 0.45 -0.75 4.63 4.23 2bn6A17 ASP 653 HB2 -0.06 0.04 -0.22 -0.04 2.71 2.43 2bn6A17 ASP 653 HB3 -0.04 0.21 0.33 -0.04 2.70 3.16 2bn6A17 TYR 654 H 0.25 0.09 0.12 -0.55 8.29 8.20 2bn6A17 TYR 654 HA 0.05 0.06 0.45 -0.75 4.56 4.37 2bn6A17 TYR 654 HB2 -0.39 -0.03 0.20 -0.04 3.06 2.80 2bn6A17 TYR 654 HB3 -0.09 0.28 -0.02 -0.04 2.98 3.11 2bn6A17 TYR 654 HD2 -0.12 0.01 -0.16 -0.04 7.15 6.84 2bn6A17 TYR 654 HE2 -0.08 0.07 -0.06 -0.04 6.85 6.75 2bn6A17 SER 655 H 0.20 0.15 0.16 -0.55 8.46 8.42 2bn6A17 SER 655 HA 0.06 0.22 0.94 -0.75 4.49 4.95 2bn6A17 SER 655 HB2 0.10 0.02 0.19 -0.04 3.95 4.22 2bn6A17 SER 655 HB3 0.04 0.24 0.21 -0.04 3.93 4.38 2bn6A17 ALA 656 H 0.23 -0.03 0.02 -0.55 8.40 8.07 2bn6A17 ALA 656 HA 0.14 0.30 0.92 -0.75 4.34 4.95 2bn6A17 ALA 656 HB3 0.10 0.05 -0.00 -0.04 1.41 1.52 2bn6A17 GLN 657 H 0.37 -0.03 0.02 -0.55 8.47 8.29 2bn6A17 GLN 657 HA 0.15 0.21 0.51 -0.75 4.36 4.47 2bn6A17 GLN 657 HB2 0.21 0.08 -0.06 -0.04 2.15 2.33 2bn6A17 GLN 657 HB3 0.17 0.09 0.08 -0.04 2.02 2.33 2bn6A17 GLN 657 HG2 0.31 -0.09 0.05 -0.04 2.40 2.63 2bn6A17 GLN 657 HG3 0.73 -0.04 0.02 -0.04 2.39 3.06 2bn6A17 GLN 657 HE21 0.19 -0.06 -0.01 -0.04 6.97 7.05 2bn6A17 GLN 657 HE22 0.18 0.08 0.03 -0.04 7.69 7.94 2bn6A17 TRP 658 H 0.69 0.00 -0.35 -0.55 7.97 7.76 2bn6A17 TRP 658 HA -0.10 0.23 0.73 -0.75 4.62 4.73 2bn6A17 TRP 658 HB2 0.05 0.02 0.02 -0.04 3.23 3.29 2bn6A17 TRP 658 HB3 0.12 0.02 -0.05 -0.04 3.23 3.29 2bn6A17 TRP 658 HD1 0.05 -0.01 -0.00 -0.04 7.22 7.22 2bn6A17 TRP 658 HE1 -0.05 0.03 -0.01 -0.04 10.20 10.12 2bn6A17 TRP 658 HE3 0.05 -0.37 -0.15 -0.04 7.59 7.08 2bn6A17 TRP 658 HZ2 -0.03 0.03 -0.01 -0.04 7.44 7.38 2bn6A17 TRP 658 HZ3 0.07 -0.01 -0.01 -0.04 7.13 7.13 2bn6A17 TRP 658 HH2 0.02 0.04 -0.01 -0.04 7.19 7.21 2bn6A17 ALA 659 H 0.30 0.01 -0.48 -0.55 8.40 7.68 2bn6A17 ALA 659 HA 0.38 0.05 0.42 -0.75 4.34 4.43 2bn6A17 ALA 659 HB3 0.18 0.13 -0.01 -0.04 1.41 1.67 2bn6A17 GLU 660 H 0.10 0.09 -0.77 -0.55 8.60 7.47 2bn6A17 GLU 660 HA -0.01 0.13 0.48 -0.75 4.29 4.13 2bn6A17 GLU 660 HB2 -0.03 0.06 0.09 -0.04 2.09 2.17 2bn6A17 GLU 660 HB3 -0.24 -0.00 -0.09 -0.04 1.99 1.62 2bn6A17 GLU 660 HG2 -0.02 -0.03 0.00 -0.04 2.34 2.25 2bn6A17 GLU 660 HG3 0.01 0.11 -0.00 -0.04 2.34 2.42 2bn6A17 TYR 661 H 0.02 0.21 -0.35 -0.55 8.29 7.62 2bn6A17 TYR 661 HA -0.15 0.15 0.47 -0.75 4.56 4.27 2bn6A17 TYR 661 HB2 -0.63 0.09 0.12 -0.04 3.06 2.59 2bn6A17 TYR 661 HB3 -0.27 0.00 -0.01 -0.04 2.98 2.66 2bn6A17 TYR 661 HD2 -0.28 0.03 0.10 -0.04 7.15 6.97 2bn6A17 TYR 661 HE2 -0.28 0.02 0.04 -0.04 6.85 6.60 2bn6A17 TYR 662 H -0.38 0.36 -0.18 -0.55 8.29 7.54 2bn6A17 TYR 662 HA 0.06 0.09 0.31 -0.75 4.56 4.26 2bn6A17 TYR 662 HB2 0.07 0.07 -0.14 -0.04 3.06 3.01 2bn6A17 TYR 662 HB3 0.05 0.09 -0.13 -0.04 2.98 2.95 2bn6A17 TYR 662 HD2 0.09 -0.06 -0.07 -0.04 7.15 7.07 2bn6A17 TYR 662 HE2 0.12 -0.05 -0.13 -0.04 6.85 6.76 2bn6A17 ARG 663 H 0.09 0.28 -0.68 -0.55 8.46 7.60 2bn6A17 ARG 663 HA 0.08 -0.06 0.37 -0.75 4.34 3.97 2bn6A17 ARG 663 HB2 0.03 0.15 0.14 -0.04 1.90 2.17 2bn6A17 ARG 663 HB3 0.02 0.01 0.02 -0.04 1.80 1.81 2bn6A17 ARG 663 HG2 0.04 -0.03 0.06 -0.04 1.67 1.70 2bn6A17 ARG 663 HG3 0.08 -0.11 0.04 -0.04 1.67 1.64 2bn6A17 ARG 663 HD2 0.09 -0.05 -0.00 -0.04 3.22 3.21 2bn6A17 ARG 663 HD3 0.05 0.03 -0.04 -0.04 3.22 3.22 2bn6A17 SER 664 H 0.03 0.22 -0.80 -0.55 8.46 7.37 2bn6A17 SER 664 HA 0.00 0.21 0.98 -0.75 4.49 4.93 2bn6A17 SER 664 HB2 -0.04 -0.03 0.09 -0.04 3.95 3.93 2bn6A17 SER 664 HB3 -0.06 0.04 -0.05 -0.04 3.93 3.82 2bn6A17 VAL 665 H 0.06 0.44 0.12 -0.55 8.24 8.30 2bn6A17 VAL 665 HA 0.04 0.20 0.70 -0.75 4.13 4.31 2bn6A17 VAL 665 HB 0.07 0.01 0.17 -0.04 2.12 2.32 2bn6A17 VAL 665 HG13 0.06 -0.02 -0.03 -0.04 0.97 0.94 2bn6A17 VAL 665 HG23 0.16 -0.04 -0.16 -0.04 0.95 0.86 2bn6A17 GLY 666 H 0.04 0.19 -0.82 -0.55 8.43 7.30 2bn6A17 GLY 666 HA2 0.03 0.11 0.38 -0.51 4.01 4.02 2bn6A17 GLY 666 HA3 0.04 0.01 0.25 -0.51 4.01 3.79 2bn6A17 LYS 667 H 0.10 0.48 -0.19 -0.55 8.42 8.26 2bn6A17 LYS 667 HA 0.04 0.21 0.93 -0.75 4.32 4.75 2bn6A17 LYS 667 HB2 0.27 -0.02 0.04 -0.04 1.87 2.11 2bn6A17 LYS 667 HB3 0.05 -0.15 0.17 -0.04 1.79 1.82 2bn6A17 LYS 667 HG2 0.03 0.03 0.02 -0.04 1.46 1.50 2bn6A17 LYS 667 HG3 0.10 0.23 -0.17 -0.04 1.46 1.57 2bn6A17 LYS 667 HD2 0.07 0.06 -0.01 -0.04 1.69 1.77 2bn6A17 LYS 667 HD3 0.20 -0.05 -0.02 -0.04 1.68 1.77 2bn6A17 LYS 667 HE2 -0.24 -0.03 0.01 -0.04 2.99 2.68 2bn6A17 LYS 667 HE3 -0.09 -0.09 0.07 -0.04 2.99 2.84 2bn6A17 ILE 668 H 0.07 0.17 -0.13 -0.55 8.25 7.81 2bn6A17 ILE 668 HA 0.11 0.01 0.01 -0.75 4.18 3.56 2bn6A17 ILE 668 HB 0.04 0.00 -0.06 -0.04 1.89 1.83 2bn6A17 ILE 668 HG12 0.04 0.16 0.11 -0.04 1.49 1.76 2bn6A17 ILE 668 HG13 0.06 0.00 0.13 -0.04 1.21 1.36 2bn6A17 ILE 668 HG23 0.04 0.01 0.00 -0.04 0.93 0.95 2bn6A17 ILE 668 HD13 0.03 -0.01 -0.02 -0.04 0.88 0.84 2bn6A17 GLU 669 H 0.03 0.08 -0.65 -0.55 8.60 7.52 2bn6A17 GLU 669 HA 0.02 0.13 0.42 -0.75 4.29 4.10 2bn6A17 GLU 669 HB2 -0.00 0.04 -0.01 -0.04 2.09 2.08 2bn6A17 GLU 669 HB3 0.01 0.05 0.03 -0.04 1.99 2.04 2bn6A17 GLU 669 HG2 0.00 -0.15 -0.00 -0.04 2.34 2.15 2bn6A17 GLU 669 HG3 -0.02 0.04 0.02 -0.04 2.34 2.35 2bn6A17 GLU 670 H -0.03 0.17 -0.02 -0.55 8.60 8.17 2bn6A17 GLU 670 HA -0.08 0.06 0.43 -0.75 4.29 3.95 2bn6A17 GLU 670 HB2 -0.13 0.02 0.14 -0.04 2.09 2.08 2bn6A17 GLU 670 HB3 -0.33 0.06 0.08 -0.04 1.99 1.77 2bn6A17 GLU 670 HG2 -0.41 -0.02 -0.05 -0.04 2.34 1.81 2bn6A17 GLU 670 HG3 -0.15 -0.03 0.12 -0.04 2.34 2.24 2bn6A17 ALA 671 H 0.02 0.53 -0.48 -0.55 8.40 7.92 2bn6A17 ALA 671 HA 0.26 -0.06 0.29 -0.75 4.34 4.08 2bn6A17 ALA 671 HB3 0.23 0.02 -0.04 -0.04 1.41 1.58 2bn6A17 GLU 672 H 0.03 0.47 -0.54 -0.55 8.60 8.02 2bn6A17 GLU 672 HA 0.04 0.01 0.35 -0.75 4.29 3.94 2bn6A17 GLU 672 HB2 0.01 0.14 0.19 -0.04 2.09 2.38 2bn6A17 GLU 672 HB3 0.02 -0.05 0.02 -0.04 1.99 1.93 2bn6A17 GLU 672 HG2 0.03 0.04 0.13 -0.04 2.34 2.50 2bn6A17 GLU 672 HG3 0.01 -0.00 0.17 -0.04 2.34 2.48 2bn6A17 ALA 673 H -0.00 0.32 -0.19 -0.55 8.40 7.98 2bn6A17 ALA 673 HA 0.00 0.06 0.40 -0.75 4.34 4.05 2bn6A17 ALA 673 HB3 -0.02 0.01 0.13 -0.04 1.41 1.49 2bn6A17 ILE 674 H 0.03 0.30 -0.02 -0.55 8.25 8.01 2bn6A17 ILE 674 HA 0.03 0.01 0.38 -0.75 4.18 3.85 2bn6A17 ILE 674 HB 0.20 -0.01 0.05 -0.04 1.89 2.09 2bn6A17 ILE 674 HG12 0.45 -0.10 -0.46 -0.04 1.49 1.34 2bn6A17 ILE 674 HG13 0.22 0.26 -0.37 -0.04 1.21 1.28 2bn6A17 ILE 674 HG23 0.23 0.03 0.01 -0.04 0.93 1.15 2bn6A17 ILE 674 HD13 0.20 -0.11 -0.06 -0.04 0.88 0.87 2bn6A17 GLU 675 H 0.09 0.76 -0.38 -0.55 8.60 8.52 2bn6A17 GLU 675 HA 0.09 0.13 0.58 -0.75 4.29 4.34 2bn6A17 GLU 675 HB2 0.08 0.17 0.06 -0.04 2.09 2.37 2bn6A17 GLU 675 HB3 0.05 0.06 0.04 -0.04 1.99 2.10 2bn6A17 GLU 675 HG2 0.08 -0.04 0.10 -0.04 2.34 2.45 2bn6A17 GLU 675 HG3 0.06 -0.02 0.00 -0.04 2.34 2.35 2bn6A17 LYS 676 H 0.04 0.65 -0.18 -0.55 8.42 8.38 2bn6A17 LYS 676 HA 0.03 0.04 0.58 -0.75 4.32 4.22 2bn6A17 LYS 676 HB2 0.02 0.18 0.29 -0.04 1.87 2.31 2bn6A17 LYS 676 HB3 0.01 -0.06 0.06 -0.04 1.79 1.76 2bn6A17 LYS 676 HG2 0.01 -0.04 0.06 -0.04 1.46 1.45 2bn6A17 LYS 676 HG3 0.02 -0.05 0.13 -0.04 1.46 1.52 2bn6A17 LYS 676 HD2 0.02 0.01 -0.01 -0.04 1.69 1.67 2bn6A17 LYS 676 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 2bn6A17 LYS 676 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 2bn6A17 LYS 676 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 2bn6A17 THR 677 H 0.03 0.45 -0.41 -0.55 8.28 7.80 2bn6A17 THR 677 HA 0.03 0.11 0.56 -0.75 4.39 4.34 2bn6A17 THR 677 HB -0.02 -0.11 -0.03 -0.04 4.32 4.13 2bn6A17 THR 677 HG23 -0.10 -0.01 0.03 -0.04 1.22 1.10 2bn6A17 LEU 678 H 0.06 0.40 -0.34 -0.55 8.37 7.95 2bn6A17 LEU 678 HA 0.10 -0.21 0.40 -0.75 4.35 3.88 2bn6A17 LEU 678 HB2 0.07 0.23 0.20 -0.04 1.64 2.09 2bn6A17 LEU 678 HB3 0.05 0.08 0.02 -0.04 1.64 1.75 2bn6A17 LEU 678 HG 0.05 0.05 0.01 -0.04 1.64 1.70 2bn6A17 LEU 678 HD13 0.03 0.01 -0.01 -0.04 0.93 0.92 2bn6A17 LEU 678 HD23 0.09 -0.06 -0.08 -0.04 0.89 0.80 2bn6A17 LYS 679 H 0.04 0.23 -0.57 -0.55 8.42 7.56 2bn6A17 LYS 679 HA 0.02 0.04 0.35 -0.75 4.32 3.98 2bn6A17 LYS 679 HB2 0.02 0.12 0.11 -0.04 1.87 2.08 2bn6A17 LYS 679 HB3 0.02 -0.02 -0.05 -0.04 1.79 1.69 2bn6A17 LYS 679 HG2 0.02 -0.02 0.04 -0.04 1.46 1.46 2bn6A17 LYS 679 HG3 0.01 -0.02 0.04 -0.04 1.46 1.45 2bn6A17 LYS 679 HD2 0.01 -0.04 0.03 -0.04 1.69 1.65 2bn6A17 LYS 679 HD3 0.01 -0.01 0.04 -0.04 1.68 1.68 2bn6A17 LYS 679 HE2 0.01 0.11 0.14 -0.04 2.99 3.21 2bn6A17 LYS 679 HE3 0.01 -0.03 0.03 -0.04 2.99 2.97 2bn6A17 ASN 680 H 0.07 0.57 -0.60 -0.55 8.53 8.02 2bn6A17 ASN 680 HA 0.04 -0.06 0.32 -0.75 4.76 4.31 2bn6A17 ASN 680 HB2 0.17 0.10 0.15 -0.04 2.88 3.27 2bn6A17 ASN 680 HB3 0.05 -0.18 -0.02 -0.04 2.79 2.61 2bn6A17 ASN 680 HD21 0.14 -0.07 0.01 -0.04 7.03 7.07 2bn6A17 ASN 680 HD22 0.12 0.00 0.01 -0.04 7.74 7.83 2bn6A17 LYS 681 H 0.01 0.07 0.03 -0.55 8.42 7.98 2bn6A17 LYS 681 HA -0.04 0.04 0.57 -0.75 4.32 4.14 2bn6A17 LYS 681 HB2 -0.00 0.01 -0.00 -0.04 1.87 1.83 2bn6A17 LYS 681 HB3 -0.01 -0.04 0.12 -0.04 1.79 1.81 2bn6A17 LYS 681 HG2 -0.02 -0.00 0.19 -0.04 1.46 1.59 2bn6A17 LYS 681 HG3 -0.01 0.22 -0.10 -0.04 1.46 1.53 2bn6A17 LYS 681 HD2 -0.01 -0.04 0.00 -0.04 1.69 1.60 2bn6A17 LYS 681 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.63 2bn6A17 LYS 681 HE2 -0.00 0.03 0.01 -0.04 2.99 2.98 2bn6A17 LYS 681 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.93 2bn6A17 GLN 682 H -0.06 0.04 0.01 -0.55 8.47 7.91 2bn6A17 GLN 682 HA -0.01 -0.01 0.49 -0.75 4.36 4.07 2bn6A17 GLN 682 HB2 -0.02 0.06 0.00 -0.04 2.15 2.15 2bn6A17 GLN 682 HB3 -0.02 -0.06 0.06 -0.04 2.02 1.96 2bn6A17 GLN 682 HG2 -0.12 -0.15 -0.14 -0.04 2.40 1.95 2bn6A17 GLN 682 HG3 -0.06 0.13 0.04 -0.04 2.39 2.45 2bn6A17 GLN 682 HE21 -0.03 0.03 -0.07 -0.04 6.97 6.85 2bn6A17 GLN 682 HE22 -0.03 -0.02 -0.02 -0.04 7.69 7.58 2bn6A17 ASN 683 H -0.01 0.12 0.21 -0.55 8.53 8.31 2bn6A17 ASN 683 HA -0.02 0.29 0.74 -0.75 4.76 5.02 2bn6A17 ASN 683 HB2 -0.01 0.11 0.00 -0.04 2.88 2.94 2bn6A17 ASN 683 HB3 -0.01 -0.04 0.08 -0.04 2.79 2.79 2bn6A17 ASN 683 HD21 -0.01 -0.04 0.04 -0.04 7.03 6.98 2bn6A17 ASN 683 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.70