============================================================================= 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 9.915 -0.670 5.468 -99.200 -91.000 TRP 8 1.040 3.318 -6.802 1.810 -99.200 -91.000 TRP6 8 1.020 5.605 -6.958 1.280 -99.200 -91.000 TYR 11 0.840 -0.400 -6.605 -2.305 -99.200 -91.000 TYR 12 0.840 -2.260 -4.073 0.383 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bn6A7 GLY 651 HA2 0.02 -0.01 0.15 -0.51 4.01 3.67 2bn6A7 GLY 651 HA3 0.03 -0.15 0.20 -0.51 4.01 3.59 2bn6A7 ALA 652 H 0.05 0.04 0.04 -0.55 8.40 7.98 2bn6A7 ALA 652 HA 0.10 -0.10 0.40 -0.75 4.34 3.99 2bn6A7 ALA 652 HB3 0.10 0.07 0.07 -0.04 1.41 1.61 2bn6A7 ASP 653 H 0.13 0.12 -0.01 -0.55 8.40 8.09 2bn6A7 ASP 653 HA -0.07 0.17 0.69 -0.75 4.63 4.67 2bn6A7 ASP 653 HB2 0.05 -0.01 -0.02 -0.04 2.71 2.69 2bn6A7 ASP 653 HB3 0.03 -0.14 0.01 -0.04 2.70 2.56 2bn6A7 TYR 654 H -0.38 0.27 0.10 -0.55 8.29 7.73 2bn6A7 TYR 654 HA 0.11 0.23 0.95 -0.75 4.56 5.10 2bn6A7 TYR 654 HB2 -0.18 0.04 0.01 -0.04 3.06 2.89 2bn6A7 TYR 654 HB3 -0.03 0.04 0.04 -0.04 2.98 3.00 2bn6A7 TYR 654 HD2 -0.07 -0.08 -0.07 -0.04 7.15 6.89 2bn6A7 TYR 654 HE2 -0.03 0.05 0.01 -0.04 6.85 6.83 2bn6A7 SER 655 H -0.90 0.22 0.05 -0.55 8.46 7.28 2bn6A7 SER 655 HA -0.04 0.10 0.56 -0.75 4.49 4.37 2bn6A7 SER 655 HB2 -0.18 0.03 -0.02 -0.04 3.95 3.73 2bn6A7 SER 655 HB3 -0.06 0.12 0.14 -0.04 3.93 4.08 2bn6A7 ALA 656 H 0.07 0.02 -1.15 -0.55 8.40 6.78 2bn6A7 ALA 656 HA 0.06 0.26 0.77 -0.75 4.34 4.68 2bn6A7 ALA 656 HB3 0.02 0.04 -0.12 -0.04 1.41 1.30 2bn6A7 GLN 657 H 0.29 0.17 -0.12 -0.55 8.47 8.25 2bn6A7 GLN 657 HA 0.05 0.12 0.41 -0.75 4.36 4.19 2bn6A7 GLN 657 HB2 0.35 0.10 0.19 -0.04 2.15 2.74 2bn6A7 GLN 657 HB3 -0.14 0.04 0.00 -0.04 2.02 1.88 2bn6A7 GLN 657 HG2 -0.18 -0.02 0.09 -0.04 2.40 2.25 2bn6A7 GLN 657 HG3 0.01 0.02 0.05 -0.04 2.39 2.44 2bn6A7 GLN 657 HE21 -0.25 -0.02 0.02 -0.04 6.97 6.68 2bn6A7 GLN 657 HE22 -0.13 0.01 0.02 -0.04 7.69 7.55 2bn6A7 TRP 658 H 0.69 0.13 -0.38 -0.55 7.97 7.87 2bn6A7 TRP 658 HA 0.08 0.19 0.69 -0.75 4.62 4.82 2bn6A7 TRP 658 HB2 0.06 0.02 0.01 -0.04 3.23 3.28 2bn6A7 TRP 658 HB3 0.06 0.02 -0.06 -0.04 3.23 3.21 2bn6A7 TRP 658 HD1 0.14 0.00 -0.02 -0.04 7.22 7.30 2bn6A7 TRP 658 HE1 -0.01 0.02 -0.02 -0.04 10.20 10.14 2bn6A7 TRP 658 HE3 -0.00 -0.19 0.08 -0.04 7.59 7.44 2bn6A7 TRP 658 HZ2 -0.03 0.01 -0.01 -0.04 7.44 7.36 2bn6A7 TRP 658 HZ3 0.01 -0.00 0.11 -0.04 7.13 7.21 2bn6A7 TRP 658 HH2 -0.01 0.01 0.02 -0.04 7.19 7.16 2bn6A7 ALA 659 H 0.26 0.04 -0.52 -0.55 8.40 7.64 2bn6A7 ALA 659 HA 0.33 0.04 0.47 -0.75 4.34 4.43 2bn6A7 ALA 659 HB3 0.14 0.16 0.01 -0.04 1.41 1.67 2bn6A7 GLU 660 H 0.11 0.04 -0.85 -0.55 8.60 7.35 2bn6A7 GLU 660 HA 0.04 0.16 0.74 -0.75 4.29 4.48 2bn6A7 GLU 660 HB2 0.05 0.04 0.13 -0.04 2.09 2.26 2bn6A7 GLU 660 HB3 0.02 -0.03 -0.08 -0.04 1.99 1.86 2bn6A7 GLU 660 HG2 0.03 -0.04 -0.03 -0.04 2.34 2.26 2bn6A7 GLU 660 HG3 0.05 0.03 -0.10 -0.04 2.34 2.27 2bn6A7 TYR 661 H 0.18 0.29 -0.15 -0.55 8.29 8.05 2bn6A7 TYR 661 HA -0.08 0.14 0.47 -0.75 4.56 4.34 2bn6A7 TYR 661 HB2 -0.15 0.01 0.08 -0.04 3.06 2.95 2bn6A7 TYR 661 HB3 -0.24 0.10 0.12 -0.04 2.98 2.91 2bn6A7 TYR 661 HD2 -0.31 -0.04 0.07 -0.04 7.15 6.84 2bn6A7 TYR 661 HE2 -0.45 -0.08 0.05 -0.04 6.85 6.32 2bn6A7 TYR 662 H -0.31 0.19 -0.61 -0.55 8.29 7.01 2bn6A7 TYR 662 HA -0.45 0.12 0.36 -0.75 4.56 3.84 2bn6A7 TYR 662 HB2 -0.13 0.06 -0.10 -0.04 3.06 2.85 2bn6A7 TYR 662 HB3 -0.15 0.08 -0.25 -0.04 2.98 2.62 2bn6A7 TYR 662 HD2 -0.30 -0.07 -0.10 -0.04 7.15 6.63 2bn6A7 TYR 662 HE2 0.08 -0.03 -0.11 -0.04 6.85 6.75 2bn6A7 ARG 663 H 0.01 0.31 -0.60 -0.55 8.46 7.64 2bn6A7 ARG 663 HA 0.02 -0.08 0.40 -0.75 4.34 3.92 2bn6A7 ARG 663 HB2 0.01 0.16 0.00 -0.04 1.90 2.03 2bn6A7 ARG 663 HB3 0.01 -0.03 0.13 -0.04 1.80 1.87 2bn6A7 ARG 663 HG2 0.04 0.08 0.08 -0.04 1.67 1.83 2bn6A7 ARG 663 HG3 0.03 -0.00 0.11 -0.04 1.67 1.77 2bn6A7 ARG 663 HD2 0.02 -0.08 0.08 -0.04 3.22 3.20 2bn6A7 ARG 663 HD3 0.05 -0.12 -0.01 -0.04 3.22 3.10 2bn6A7 SER 664 H -0.01 0.22 -0.89 -0.55 8.46 7.23 2bn6A7 SER 664 HA 0.00 0.19 0.88 -0.75 4.49 4.81 2bn6A7 SER 664 HB2 0.01 0.06 0.02 -0.04 3.95 4.01 2bn6A7 SER 664 HB3 0.01 -0.01 0.16 -0.04 3.93 4.04 2bn6A7 VAL 665 H -0.01 0.16 -0.25 -0.55 8.24 7.59 2bn6A7 VAL 665 HA 0.01 0.23 0.83 -0.75 4.13 4.45 2bn6A7 VAL 665 HB -0.02 -0.06 0.11 -0.04 2.12 2.10 2bn6A7 VAL 665 HG13 0.04 -0.00 0.10 -0.04 0.97 1.07 2bn6A7 VAL 665 HG23 0.04 -0.04 -0.21 -0.04 0.95 0.70 2bn6A7 GLY 666 H -0.01 0.16 -0.15 -0.55 8.43 7.89 2bn6A7 GLY 666 HA2 -0.01 0.13 0.41 -0.51 4.01 4.03 2bn6A7 GLY 666 HA3 -0.01 0.01 0.32 -0.51 4.01 3.82 2bn6A7 LYS 667 H -0.02 0.34 -0.20 -0.55 8.42 7.99 2bn6A7 LYS 667 HA -0.10 0.17 0.93 -0.75 4.32 4.56 2bn6A7 LYS 667 HB2 -0.00 0.03 0.06 -0.04 1.87 1.92 2bn6A7 LYS 667 HB3 -0.44 -0.13 0.12 -0.04 1.79 1.30 2bn6A7 LYS 667 HG2 -0.26 -0.06 0.03 -0.04 1.46 1.13 2bn6A7 LYS 667 HG3 -0.08 0.20 -0.25 -0.04 1.46 1.28 2bn6A7 LYS 667 HD2 0.08 0.02 -0.04 -0.04 1.69 1.72 2bn6A7 LYS 667 HD3 -0.33 -0.05 -0.03 -0.04 1.68 1.23 2bn6A7 LYS 667 HE2 0.05 -0.03 -0.01 -0.04 2.99 2.96 2bn6A7 LYS 667 HE3 -0.04 0.00 -0.01 -0.04 2.99 2.90 2bn6A7 ILE 668 H -0.02 0.12 -0.07 -0.55 8.25 7.73 2bn6A7 ILE 668 HA 0.02 0.06 0.11 -0.75 4.18 3.62 2bn6A7 ILE 668 HB 0.00 0.10 0.16 -0.04 1.89 2.11 2bn6A7 ILE 668 HG12 -0.00 -0.00 -0.28 -0.04 1.49 1.17 2bn6A7 ILE 668 HG13 0.01 0.01 0.05 -0.04 1.21 1.24 2bn6A7 ILE 668 HG23 -0.01 -0.02 -0.01 -0.04 0.93 0.84 2bn6A7 ILE 668 HD13 0.00 0.03 0.01 -0.04 0.88 0.88 2bn6A7 GLU 669 H -0.04 0.09 -0.42 -0.55 8.60 7.69 2bn6A7 GLU 669 HA -0.02 0.16 0.53 -0.75 4.29 4.20 2bn6A7 GLU 669 HB2 -0.03 0.05 0.01 -0.04 2.09 2.08 2bn6A7 GLU 669 HB3 -0.02 0.03 0.03 -0.04 1.99 1.99 2bn6A7 GLU 669 HG2 -0.05 -0.06 0.01 -0.04 2.34 2.19 2bn6A7 GLU 669 HG3 -0.06 0.05 -0.08 -0.04 2.34 2.21 2bn6A7 GLU 670 H -0.10 0.07 -0.15 -0.55 8.60 7.88 2bn6A7 GLU 670 HA -0.10 0.08 0.44 -0.75 4.29 3.96 2bn6A7 GLU 670 HB2 -0.39 0.07 0.09 -0.04 2.09 1.82 2bn6A7 GLU 670 HB3 -0.26 -0.00 0.10 -0.04 1.99 1.78 2bn6A7 GLU 670 HG2 -0.10 -0.05 0.04 -0.04 2.34 2.18 2bn6A7 GLU 670 HG3 -0.15 0.05 0.12 -0.04 2.34 2.32 2bn6A7 ALA 671 H -0.07 0.60 -0.41 -0.55 8.40 7.97 2bn6A7 ALA 671 HA 0.24 -0.03 0.35 -0.75 4.34 4.15 2bn6A7 ALA 671 HB3 0.15 0.04 -0.00 -0.04 1.41 1.56 2bn6A7 GLU 672 H 0.00 0.35 -0.43 -0.55 8.60 7.97 2bn6A7 GLU 672 HA 0.02 0.03 0.35 -0.75 4.29 3.94 2bn6A7 GLU 672 HB2 -0.01 0.19 0.14 -0.04 2.09 2.37 2bn6A7 GLU 672 HB3 0.00 -0.04 0.05 -0.04 1.99 1.96 2bn6A7 GLU 672 HG2 0.01 -0.03 0.09 -0.04 2.34 2.37 2bn6A7 GLU 672 HG3 -0.00 0.11 0.22 -0.04 2.34 2.63 2bn6A7 ALA 673 H -0.00 0.31 -0.49 -0.55 8.40 7.67 2bn6A7 ALA 673 HA 0.01 0.07 0.44 -0.75 4.34 4.10 2bn6A7 ALA 673 HB3 -0.01 -0.00 0.14 -0.04 1.41 1.50 2bn6A7 ILE 674 H 0.07 0.31 0.05 -0.55 8.25 8.13 2bn6A7 ILE 674 HA 0.05 0.04 0.41 -0.75 4.18 3.93 2bn6A7 ILE 674 HB 0.15 -0.03 0.09 -0.04 1.89 2.06 2bn6A7 ILE 674 HG12 0.49 -0.05 -0.30 -0.04 1.49 1.58 2bn6A7 ILE 674 HG13 0.21 0.26 -0.30 -0.04 1.21 1.34 2bn6A7 ILE 674 HG23 0.26 0.01 0.03 -0.04 0.93 1.20 2bn6A7 ILE 674 HD13 0.17 -0.12 -0.11 -0.04 0.88 0.78 2bn6A7 GLU 675 H 0.06 0.36 -0.78 -0.55 8.60 7.70 2bn6A7 GLU 675 HA 0.03 0.14 0.50 -0.75 4.29 4.20 2bn6A7 GLU 675 HB2 0.04 0.05 0.18 -0.04 2.09 2.32 2bn6A7 GLU 675 HB3 0.01 -0.03 -0.02 -0.04 1.99 1.91 2bn6A7 GLU 675 HG2 0.07 -0.00 -0.07 -0.04 2.34 2.29 2bn6A7 GLU 675 HG3 0.03 -0.04 -0.06 -0.04 2.34 2.23 2bn6A7 LYS 676 H 0.01 0.61 -0.15 -0.55 8.42 8.34 2bn6A7 LYS 676 HA -0.01 0.02 0.50 -0.75 4.32 4.07 2bn6A7 LYS 676 HB2 0.01 0.25 0.29 -0.04 1.87 2.37 2bn6A7 LYS 676 HB3 0.01 -0.05 0.04 -0.04 1.79 1.75 2bn6A7 LYS 676 HG2 0.00 -0.04 0.08 -0.04 1.46 1.46 2bn6A7 LYS 676 HG3 0.00 -0.04 0.12 -0.04 1.46 1.50 2bn6A7 LYS 676 HD2 0.00 0.06 0.09 -0.04 1.69 1.80 2bn6A7 LYS 676 HD3 0.00 -0.06 0.04 -0.04 1.68 1.61 2bn6A7 LYS 676 HE2 0.00 -0.06 -0.00 -0.04 2.99 2.89 2bn6A7 LYS 676 HE3 0.01 0.31 0.09 -0.04 2.99 3.36 2bn6A7 THR 677 H -0.01 0.35 -0.56 -0.55 8.28 7.50 2bn6A7 THR 677 HA 0.02 0.15 0.59 -0.75 4.39 4.40 2bn6A7 THR 677 HB 0.04 -0.11 0.03 -0.04 4.32 4.24 2bn6A7 THR 677 HG23 0.05 -0.01 0.02 -0.04 1.22 1.25 2bn6A7 LEU 678 H -0.09 0.41 -0.49 -0.55 8.37 7.65 2bn6A7 LEU 678 HA -0.52 -0.25 0.39 -0.75 4.35 3.21 2bn6A7 LEU 678 HB2 -0.10 0.08 0.02 -0.04 1.64 1.60 2bn6A7 LEU 678 HB3 -0.08 0.20 0.11 -0.04 1.64 1.83 2bn6A7 LEU 678 HG -0.09 0.02 -0.08 -0.04 1.64 1.45 2bn6A7 LEU 678 HD13 -0.19 -0.05 -0.05 -0.04 0.93 0.60 2bn6A7 LEU 678 HD23 -0.03 0.01 -0.04 -0.04 0.89 0.79 2bn6A7 LYS 679 H -0.06 0.24 -0.42 -0.55 8.42 7.63 2bn6A7 LYS 679 HA -0.02 -0.04 0.40 -0.75 4.32 3.90 2bn6A7 LYS 679 HB2 -0.01 0.07 0.17 -0.04 1.87 2.06 2bn6A7 LYS 679 HB3 0.01 0.11 0.27 -0.04 1.79 2.13 2bn6A7 LYS 679 HG2 0.01 -0.03 0.09 -0.04 1.46 1.48 2bn6A7 LYS 679 HG3 -0.00 -0.04 0.07 -0.04 1.46 1.45 2bn6A7 LYS 679 HD2 0.00 0.05 0.02 -0.04 1.69 1.72 2bn6A7 LYS 679 HD3 0.01 -0.09 -0.19 -0.04 1.68 1.36 2bn6A7 LYS 679 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 2bn6A7 LYS 679 HE3 0.00 -0.03 -0.00 -0.04 2.99 2.92 2bn6A7 ASN 680 H -0.01 0.40 0.53 -0.55 8.53 8.90 2bn6A7 ASN 680 HA 0.15 0.16 0.70 -0.75 4.76 5.01 2bn6A7 ASN 680 HB2 0.25 -0.09 0.20 -0.04 2.88 3.20 2bn6A7 ASN 680 HB3 0.23 -0.02 0.09 -0.04 2.79 3.06 2bn6A7 ASN 680 HD21 -0.06 0.18 0.28 -0.04 7.03 7.39 2bn6A7 ASN 680 HD22 0.01 0.17 0.25 -0.04 7.74 8.12 2bn6A7 LYS 681 H 0.03 -0.06 -0.40 -0.55 8.42 7.43 2bn6A7 LYS 681 HA 0.03 0.20 0.86 -0.75 4.32 4.65 2bn6A7 LYS 681 HB2 0.02 -0.02 0.00 -0.04 1.87 1.83 2bn6A7 LYS 681 HB3 0.02 0.09 -0.06 -0.04 1.79 1.80 2bn6A7 LYS 681 HG2 0.01 -0.10 0.06 -0.04 1.46 1.38 2bn6A7 LYS 681 HG3 0.01 0.02 -0.02 -0.04 1.46 1.42 2bn6A7 LYS 681 HD2 0.02 -0.05 -0.14 -0.04 1.69 1.48 2bn6A7 LYS 681 HD3 0.00 -0.06 0.07 -0.04 1.68 1.65 2bn6A7 LYS 681 HE2 -0.00 -0.03 -0.00 -0.04 2.99 2.92 2bn6A7 LYS 681 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 2bn6A7 GLN 682 H 0.02 -0.05 0.07 -0.55 8.47 7.96 2bn6A7 GLN 682 HA 0.01 0.23 0.91 -0.75 4.36 4.75 2bn6A7 GLN 682 HB2 0.01 -0.05 -0.01 -0.04 2.15 2.05 2bn6A7 GLN 682 HB3 0.01 0.04 -0.04 -0.04 2.02 1.99 2bn6A7 GLN 682 HG2 0.01 0.06 0.05 -0.04 2.40 2.47 2bn6A7 GLN 682 HG3 0.01 0.03 0.12 -0.04 2.39 2.51 2bn6A7 GLN 682 HE21 0.01 0.01 0.01 -0.04 6.97 6.96 2bn6A7 GLN 682 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 2bn6A7 ASN 683 H 0.01 0.16 0.06 -0.55 8.53 8.21 2bn6A7 ASN 683 HA 0.01 0.32 0.74 -0.75 4.76 5.08 2bn6A7 ASN 683 HB2 0.01 0.00 -0.01 -0.04 2.88 2.84 2bn6A7 ASN 683 HB3 0.01 -0.01 0.08 -0.04 2.79 2.83 2bn6A7 ASN 683 HD21 0.01 -0.02 0.06 -0.04 7.03 7.05 2bn6A7 ASN 683 HD22 0.01 -0.00 0.02 -0.04 7.74 7.73