============================================================================= 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 9.839 -0.626 5.879 -99.200 -91.000 TRP 8 1.040 2.614 -7.420 1.295 -99.200 -91.000 TRP6 8 1.020 0.822 -7.844 -0.173 -99.200 -91.000 TYR 11 0.840 2.184 -7.062 -5.255 -99.200 -91.000 TYR 12 0.840 -0.790 0.925 -1.530 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bn6A23 GLY 651 HA2 0.05 -0.00 0.22 -0.51 4.01 3.77 2bn6A23 GLY 651 HA3 0.03 -0.00 0.23 -0.51 4.01 3.76 2bn6A23 ALA 652 H 0.11 -0.01 0.17 -0.55 8.40 8.11 2bn6A23 ALA 652 HA 0.08 0.25 0.97 -0.75 4.34 4.89 2bn6A23 ALA 652 HB3 0.20 -0.02 0.01 -0.04 1.41 1.56 2bn6A23 ASP 653 H 0.13 0.00 0.18 -0.55 8.40 8.17 2bn6A23 ASP 653 HA -0.07 -0.04 0.45 -0.75 4.63 4.21 2bn6A23 ASP 653 HB2 0.05 0.29 -0.13 -0.04 2.71 2.87 2bn6A23 ASP 653 HB3 0.02 -0.09 0.07 -0.04 2.70 2.66 2bn6A23 TYR 654 H -0.48 0.07 0.13 -0.55 8.29 7.47 2bn6A23 TYR 654 HA 0.04 0.28 0.92 -0.75 4.56 5.05 2bn6A23 TYR 654 HB2 0.06 0.02 -0.03 -0.04 3.06 3.08 2bn6A23 TYR 654 HB3 0.04 0.15 -0.09 -0.04 2.98 3.04 2bn6A23 TYR 654 HD2 0.04 -0.02 -0.21 -0.04 7.15 6.92 2bn6A23 TYR 654 HE2 0.03 -0.01 0.02 -0.04 6.85 6.85 2bn6A23 SER 655 H -0.83 0.24 0.06 -0.55 8.46 7.38 2bn6A23 SER 655 HA 0.14 0.11 0.49 -0.75 4.49 4.47 2bn6A23 SER 655 HB2 -0.26 0.10 -0.45 -0.04 3.95 3.30 2bn6A23 SER 655 HB3 -0.02 0.26 0.15 -0.04 3.93 4.28 2bn6A23 ALA 656 H -0.01 0.08 -1.32 -0.55 8.40 6.60 2bn6A23 ALA 656 HA -0.00 0.27 0.88 -0.75 4.34 4.73 2bn6A23 ALA 656 HB3 -0.03 0.03 -0.05 -0.04 1.41 1.31 2bn6A23 GLN 657 H 0.05 0.21 0.02 -0.55 8.47 8.20 2bn6A23 GLN 657 HA 0.05 0.13 0.44 -0.75 4.36 4.23 2bn6A23 GLN 657 HB2 0.01 0.07 0.11 -0.04 2.15 2.30 2bn6A23 GLN 657 HB3 0.03 0.09 0.19 -0.04 2.02 2.29 2bn6A23 GLN 657 HG2 -0.21 -0.00 -0.33 -0.04 2.40 1.81 2bn6A23 GLN 657 HG3 -0.02 -0.00 0.00 -0.04 2.39 2.33 2bn6A23 GLN 657 HE21 -0.02 -0.01 0.03 -0.04 6.97 6.94 2bn6A23 GLN 657 HE22 -0.04 0.03 0.02 -0.04 7.69 7.66 2bn6A23 TRP 658 H 0.22 0.23 -0.16 -0.55 7.97 7.72 2bn6A23 TRP 658 HA -0.07 0.15 0.53 -0.75 4.62 4.49 2bn6A23 TRP 658 HB2 -0.01 0.06 0.07 -0.04 3.23 3.31 2bn6A23 TRP 658 HB3 0.01 0.04 -0.10 -0.04 3.23 3.14 2bn6A23 TRP 658 HD1 -0.02 0.02 -0.02 -0.04 7.22 7.16 2bn6A23 TRP 658 HE1 -0.06 0.02 -0.01 -0.04 10.20 10.11 2bn6A23 TRP 658 HE3 -0.03 -0.11 0.19 -0.04 7.59 7.61 2bn6A23 TRP 658 HZ2 -0.09 0.02 -0.01 -0.04 7.44 7.32 2bn6A23 TRP 658 HZ3 0.02 -0.03 -0.04 -0.04 7.13 7.04 2bn6A23 TRP 658 HH2 -0.08 0.02 -0.01 -0.04 7.19 7.08 2bn6A23 ALA 659 H 0.13 -0.01 -0.96 -0.55 8.40 7.02 2bn6A23 ALA 659 HA -0.12 0.08 0.50 -0.75 4.34 4.05 2bn6A23 ALA 659 HB3 0.05 0.00 0.08 -0.04 1.41 1.51 2bn6A23 GLU 660 H -0.02 0.37 -0.34 -0.55 8.60 8.06 2bn6A23 GLU 660 HA -0.30 0.09 0.50 -0.75 4.29 3.82 2bn6A23 GLU 660 HB2 -0.04 0.15 0.11 -0.04 2.09 2.27 2bn6A23 GLU 660 HB3 -0.18 -0.02 0.01 -0.04 1.99 1.76 2bn6A23 GLU 660 HG2 -0.10 -0.03 0.01 -0.04 2.34 2.19 2bn6A23 GLU 660 HG3 -0.07 0.12 -0.00 -0.04 2.34 2.34 2bn6A23 TYR 661 H 0.34 0.21 -0.54 -0.55 8.29 7.75 2bn6A23 TYR 661 HA 0.05 0.15 0.54 -0.75 4.56 4.55 2bn6A23 TYR 661 HB2 0.64 0.13 0.01 -0.04 3.06 3.80 2bn6A23 TYR 661 HB3 0.35 -0.02 0.06 -0.04 2.98 3.33 2bn6A23 TYR 661 HD2 -0.02 0.03 0.05 -0.04 7.15 7.16 2bn6A23 TYR 661 HE2 -0.16 0.02 0.01 -0.04 6.85 6.67 2bn6A23 TYR 662 H -0.11 0.29 -0.57 -0.55 8.29 7.34 2bn6A23 TYR 662 HA 0.11 0.13 0.54 -0.75 4.56 4.59 2bn6A23 TYR 662 HB2 0.03 0.07 -0.07 -0.04 3.06 3.05 2bn6A23 TYR 662 HB3 0.05 0.07 0.01 -0.04 2.98 3.07 2bn6A23 TYR 662 HD2 0.04 -0.00 -0.21 -0.04 7.15 6.94 2bn6A23 TYR 662 HE2 0.03 -0.03 -0.05 -0.04 6.85 6.76 2bn6A23 ARG 663 H 0.14 0.32 -0.31 -0.55 8.46 8.06 2bn6A23 ARG 663 HA 0.23 0.00 0.43 -0.75 4.34 4.25 2bn6A23 ARG 663 HB2 0.12 0.02 0.15 -0.04 1.90 2.15 2bn6A23 ARG 663 HB3 0.39 0.01 0.05 -0.04 1.80 2.20 2bn6A23 ARG 663 HG2 0.02 0.01 0.04 -0.04 1.67 1.69 2bn6A23 ARG 663 HG3 -0.07 0.07 -0.03 -0.04 1.67 1.61 2bn6A23 ARG 663 HD2 -0.05 0.16 -0.09 -0.04 3.22 3.20 2bn6A23 ARG 663 HD3 0.02 -0.05 -0.06 -0.04 3.22 3.09 2bn6A23 SER 664 H 0.12 0.01 -1.03 -0.55 8.46 7.02 2bn6A23 SER 664 HA 0.03 0.24 0.94 -0.75 4.49 4.94 2bn6A23 SER 664 HB2 -0.05 0.12 -0.07 -0.04 3.95 3.91 2bn6A23 SER 664 HB3 -0.00 0.03 -0.05 -0.04 3.93 3.87 2bn6A23 VAL 665 H 0.13 0.25 -0.05 -0.55 8.24 8.02 2bn6A23 VAL 665 HA 0.07 0.21 0.75 -0.75 4.13 4.41 2bn6A23 VAL 665 HB 0.11 -0.00 0.20 -0.04 2.12 2.38 2bn6A23 VAL 665 HG13 0.18 0.04 0.01 -0.04 0.97 1.16 2bn6A23 VAL 665 HG23 0.17 -0.04 0.08 -0.04 0.95 1.12 2bn6A23 GLY 666 H 0.06 0.19 -0.76 -0.55 8.43 7.39 2bn6A23 GLY 666 HA2 0.04 0.12 0.38 -0.51 4.01 4.03 2bn6A23 GLY 666 HA3 0.04 0.01 0.25 -0.51 4.01 3.80 2bn6A23 LYS 667 H 0.11 0.31 -0.19 -0.55 8.42 8.09 2bn6A23 LYS 667 HA 0.03 0.15 0.88 -0.75 4.32 4.62 2bn6A23 LYS 667 HB2 0.17 0.04 0.20 -0.04 1.87 2.24 2bn6A23 LYS 667 HB3 0.14 -0.16 0.16 -0.04 1.79 1.89 2bn6A23 LYS 667 HG2 0.06 0.19 -0.08 -0.04 1.46 1.58 2bn6A23 LYS 667 HG3 0.04 -0.00 -0.00 -0.04 1.46 1.46 2bn6A23 LYS 667 HD2 -0.01 -0.26 0.15 -0.04 1.69 1.53 2bn6A23 LYS 667 HD3 0.01 0.13 0.05 -0.04 1.68 1.83 2bn6A23 LYS 667 HE2 -0.04 -0.03 0.05 -0.04 2.99 2.93 2bn6A23 LYS 667 HE3 -0.03 0.07 0.01 -0.04 2.99 3.00 2bn6A23 ILE 668 H 0.05 0.12 -0.27 -0.55 8.25 7.60 2bn6A23 ILE 668 HA -0.03 0.05 0.19 -0.75 4.18 3.63 2bn6A23 ILE 668 HB 0.04 0.04 0.07 -0.04 1.89 2.00 2bn6A23 ILE 668 HG12 -0.01 -0.01 0.08 -0.04 1.49 1.51 2bn6A23 ILE 668 HG13 0.02 0.05 0.01 -0.04 1.21 1.24 2bn6A23 ILE 668 HG23 -0.00 0.01 -0.12 -0.04 0.93 0.78 2bn6A23 ILE 668 HD13 -0.03 0.01 -0.18 -0.04 0.88 0.64 2bn6A23 GLU 669 H -0.04 0.08 -0.61 -0.55 8.60 7.49 2bn6A23 GLU 669 HA -0.08 0.20 0.69 -0.75 4.29 4.35 2bn6A23 GLU 669 HB2 -0.03 0.02 0.06 -0.04 2.09 2.10 2bn6A23 GLU 669 HB3 -0.04 0.02 0.05 -0.04 1.99 1.98 2bn6A23 GLU 669 HG2 -0.04 0.01 0.02 -0.04 2.34 2.29 2bn6A23 GLU 669 HG3 -0.03 0.02 -0.01 -0.04 2.34 2.27 2bn6A23 GLU 670 H -0.06 0.12 0.04 -0.55 8.60 8.15 2bn6A23 GLU 670 HA -0.08 0.08 0.39 -0.75 4.29 3.93 2bn6A23 GLU 670 HB2 -0.04 0.01 0.18 -0.04 2.09 2.20 2bn6A23 GLU 670 HB3 -0.05 0.05 0.03 -0.04 1.99 1.97 2bn6A23 GLU 670 HG2 -0.06 0.02 0.05 -0.04 2.34 2.30 2bn6A23 GLU 670 HG3 -0.06 -0.03 0.14 -0.04 2.34 2.35 2bn6A23 ALA 671 H -0.21 0.40 -0.74 -0.55 8.40 7.30 2bn6A23 ALA 671 HA -0.71 -0.05 0.31 -0.75 4.34 3.13 2bn6A23 ALA 671 HB3 -1.25 0.07 -0.15 -0.04 1.41 0.04 2bn6A23 GLU 672 H -0.27 0.48 -0.24 -0.55 8.60 8.03 2bn6A23 GLU 672 HA -0.15 0.01 0.32 -0.75 4.29 3.72 2bn6A23 GLU 672 HB2 -0.09 0.09 0.06 -0.04 2.09 2.10 2bn6A23 GLU 672 HB3 -0.07 -0.03 0.09 -0.04 1.99 1.94 2bn6A23 GLU 672 HG2 -0.14 0.16 0.17 -0.04 2.34 2.49 2bn6A23 GLU 672 HG3 -0.07 -0.03 0.08 -0.04 2.34 2.28 2bn6A23 ALA 673 H -0.13 0.45 -0.78 -0.55 8.40 7.39 2bn6A23 ALA 673 HA -0.04 0.10 0.62 -0.75 4.34 4.26 2bn6A23 ALA 673 HB3 -0.05 -0.02 0.15 -0.04 1.41 1.44 2bn6A23 ILE 674 H -0.03 0.37 0.16 -0.55 8.25 8.20 2bn6A23 ILE 674 HA 0.02 0.08 0.56 -0.75 4.18 4.08 2bn6A23 ILE 674 HB -0.05 0.00 0.07 -0.04 1.89 1.87 2bn6A23 ILE 674 HG12 0.08 -0.07 0.17 -0.04 1.49 1.63 2bn6A23 ILE 674 HG13 -0.03 -0.01 -0.07 -0.04 1.21 1.06 2bn6A23 ILE 674 HG23 0.17 0.06 0.01 -0.04 0.93 1.13 2bn6A23 ILE 674 HD13 0.24 0.07 -0.56 -0.04 0.88 0.59 2bn6A23 GLU 675 H 0.00 0.34 -0.56 -0.55 8.60 7.83 2bn6A23 GLU 675 HA 0.21 0.15 0.69 -0.75 4.29 4.58 2bn6A23 GLU 675 HB2 0.00 0.07 -0.05 -0.04 2.09 2.06 2bn6A23 GLU 675 HB3 -0.04 0.01 -0.04 -0.04 1.99 1.88 2bn6A23 GLU 675 HG2 0.07 -0.04 -0.03 -0.04 2.34 2.31 2bn6A23 GLU 675 HG3 0.26 -0.03 0.04 -0.04 2.34 2.58 2bn6A23 LYS 676 H 0.00 0.35 -0.32 -0.55 8.42 7.91 2bn6A23 LYS 676 HA 0.00 0.06 0.54 -0.75 4.32 4.16 2bn6A23 LYS 676 HB2 -0.01 0.23 0.27 -0.04 1.87 2.32 2bn6A23 LYS 676 HB3 0.00 -0.05 0.08 -0.04 1.79 1.78 2bn6A23 LYS 676 HG2 -0.00 -0.07 0.11 -0.04 1.46 1.46 2bn6A23 LYS 676 HG3 -0.02 0.13 0.14 -0.04 1.46 1.68 2bn6A23 LYS 676 HD2 -0.01 -0.04 0.06 -0.04 1.69 1.65 2bn6A23 LYS 676 HD3 -0.02 0.03 0.10 -0.04 1.68 1.75 2bn6A23 LYS 676 HE2 0.00 -0.02 0.06 -0.04 2.99 2.99 2bn6A23 LYS 676 HE3 -0.00 -0.02 0.04 -0.04 2.99 2.96 2bn6A23 THR 677 H 0.02 0.19 -0.50 -0.55 8.28 7.44 2bn6A23 THR 677 HA 0.05 0.17 0.51 -0.75 4.39 4.37 2bn6A23 THR 677 HB 0.11 -0.10 0.00 -0.04 4.32 4.29 2bn6A23 THR 677 HG23 0.10 0.01 0.00 -0.04 1.22 1.29 2bn6A23 LEU 678 H -0.04 0.25 -0.62 -0.55 8.37 7.42 2bn6A23 LEU 678 HA -0.36 -0.27 0.26 -0.75 4.35 3.23 2bn6A23 LEU 678 HB2 -0.01 0.27 0.15 -0.04 1.64 2.01 2bn6A23 LEU 678 HB3 -0.04 0.02 -0.05 -0.04 1.64 1.53 2bn6A23 LEU 678 HG -0.09 -0.24 -0.68 -0.04 1.64 0.59 2bn6A23 LEU 678 HD13 0.03 0.05 0.07 -0.04 0.93 1.04 2bn6A23 LEU 678 HD23 -0.07 -0.03 -0.05 -0.04 0.89 0.70 2bn6A23 LYS 679 H -0.04 0.26 -0.41 -0.55 8.42 7.67 2bn6A23 LYS 679 HA -0.02 0.02 0.36 -0.75 4.32 3.93 2bn6A23 LYS 679 HB2 0.01 0.22 0.22 -0.04 1.87 2.28 2bn6A23 LYS 679 HB3 0.01 -0.17 0.15 -0.04 1.79 1.75 2bn6A23 LYS 679 HG2 -0.00 0.03 0.08 -0.04 1.46 1.53 2bn6A23 LYS 679 HG3 0.00 0.03 0.10 -0.04 1.46 1.55 2bn6A23 LYS 679 HD2 0.01 0.02 0.03 -0.04 1.69 1.70 2bn6A23 LYS 679 HD3 -0.00 -0.03 0.00 -0.04 1.68 1.61 2bn6A23 LYS 679 HE2 0.00 0.03 0.00 -0.04 2.99 2.99 2bn6A23 LYS 679 HE3 0.00 0.01 0.00 -0.04 2.99 2.97 2bn6A23 ASN 680 H -0.02 0.30 0.39 -0.55 8.53 8.66 2bn6A23 ASN 680 HA 0.19 0.16 0.55 -0.75 4.76 4.89 2bn6A23 ASN 680 HB2 0.23 0.02 0.23 -0.04 2.88 3.32 2bn6A23 ASN 680 HB3 0.20 -0.03 0.21 -0.04 2.79 3.13 2bn6A23 ASN 680 HD21 -0.04 0.18 0.28 -0.04 7.03 7.41 2bn6A23 ASN 680 HD22 0.01 0.14 0.13 -0.04 7.74 7.98 2bn6A23 LYS 681 H 0.06 0.46 -0.36 -0.55 8.42 8.03 2bn6A23 LYS 681 HA 0.04 0.09 0.43 -0.75 4.32 4.13 2bn6A23 LYS 681 HB2 0.02 -0.00 -0.15 -0.04 1.87 1.70 2bn6A23 LYS 681 HB3 0.03 0.17 0.03 -0.04 1.79 1.98 2bn6A23 LYS 681 HG2 0.02 -0.05 -0.49 -0.04 1.46 0.90 2bn6A23 LYS 681 HG3 0.02 -0.12 -0.17 -0.04 1.46 1.15 2bn6A23 LYS 681 HD2 0.02 0.03 -0.15 -0.04 1.69 1.54 2bn6A23 LYS 681 HD3 0.02 0.02 -0.11 -0.04 1.68 1.56 2bn6A23 LYS 681 HE2 0.01 -0.05 -0.07 -0.04 2.99 2.84 2bn6A23 LYS 681 HE3 0.01 0.08 -0.10 -0.04 2.99 2.94 2bn6A23 GLN 682 H 0.03 0.09 -0.02 -0.55 8.47 8.02 2bn6A23 GLN 682 HA 0.02 0.05 0.41 -0.75 4.36 4.09 2bn6A23 GLN 682 HB2 0.03 0.07 -0.36 -0.04 2.15 1.86 2bn6A23 GLN 682 HB3 0.02 -0.01 0.14 -0.04 2.02 2.13 2bn6A23 GLN 682 HG2 0.02 0.01 0.07 -0.04 2.40 2.46 2bn6A23 GLN 682 HG3 0.04 0.09 0.05 -0.04 2.39 2.52 2bn6A23 GLN 682 HE21 0.02 0.00 0.01 -0.04 6.97 6.96 2bn6A23 GLN 682 HE22 0.02 -0.01 0.00 -0.04 7.69 7.65 2bn6A23 ASN 683 H 0.02 0.36 0.37 -0.55 8.53 8.73 2bn6A23 ASN 683 HA 0.01 0.10 0.25 -0.75 4.76 4.37 2bn6A23 ASN 683 HB2 0.01 -0.05 -0.16 -0.04 2.88 2.64 2bn6A23 ASN 683 HB3 0.01 -0.01 0.05 -0.04 2.79 2.80 2bn6A23 ASN 683 HD21 0.01 -0.06 -0.10 -0.04 7.03 6.83 2bn6A23 ASN 683 HD22 0.01 -0.02 -0.01 -0.04 7.74 7.67