============================================================================= 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 9.331 -1.197 6.328 -99.200 -91.000 TRP 8 1.040 2.546 -7.403 0.969 -99.200 -91.000 TRP6 8 1.020 0.647 -7.602 -0.409 -99.200 -91.000 TYR 11 0.840 2.207 -6.876 -5.308 -99.200 -91.000 TYR 12 0.840 -0.819 1.150 -1.869 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bn6A26 GLY 651 HA2 0.01 -0.04 0.15 -0.51 4.01 3.62 2bn6A26 GLY 651 HA3 0.02 -0.08 0.25 -0.51 4.01 3.70 2bn6A26 ALA 652 H 0.05 0.10 0.04 -0.55 8.40 8.04 2bn6A26 ALA 652 HA 0.06 0.22 0.82 -0.75 4.34 4.69 2bn6A26 ALA 652 HB3 0.15 -0.03 -0.01 -0.04 1.41 1.49 2bn6A26 ASP 653 H 0.11 0.08 0.09 -0.55 8.40 8.13 2bn6A26 ASP 653 HA -0.13 0.00 0.48 -0.75 4.63 4.22 2bn6A26 ASP 653 HB2 0.00 0.19 -0.46 -0.04 2.71 2.40 2bn6A26 ASP 653 HB3 -0.02 -0.07 0.12 -0.04 2.70 2.69 2bn6A26 TYR 654 H -0.59 0.07 0.16 -0.55 8.29 7.37 2bn6A26 TYR 654 HA 0.02 0.31 0.98 -0.75 4.56 5.12 2bn6A26 TYR 654 HB2 0.05 0.03 -0.04 -0.04 3.06 3.06 2bn6A26 TYR 654 HB3 0.03 0.13 -0.07 -0.04 2.98 3.02 2bn6A26 TYR 654 HD2 0.03 -0.01 -0.14 -0.04 7.15 6.99 2bn6A26 TYR 654 HE2 0.02 -0.02 -0.03 -0.04 6.85 6.78 2bn6A26 SER 655 H -0.74 0.16 0.03 -0.55 8.46 7.37 2bn6A26 SER 655 HA 0.12 0.13 0.46 -0.75 4.49 4.45 2bn6A26 SER 655 HB2 -0.26 -0.03 -0.37 -0.04 3.95 3.25 2bn6A26 SER 655 HB3 -0.03 0.29 0.19 -0.04 3.93 4.34 2bn6A26 ALA 656 H -0.06 0.00 -1.30 -0.55 8.40 6.50 2bn6A26 ALA 656 HA -0.05 0.25 0.77 -0.75 4.34 4.56 2bn6A26 ALA 656 HB3 -0.07 0.03 -0.07 -0.04 1.41 1.26 2bn6A26 GLN 657 H -0.04 0.23 -0.03 -0.55 8.47 8.08 2bn6A26 GLN 657 HA -0.22 0.12 0.47 -0.75 4.36 3.98 2bn6A26 GLN 657 HB2 -0.14 0.06 0.12 -0.04 2.15 2.16 2bn6A26 GLN 657 HB3 -0.06 0.10 0.20 -0.04 2.02 2.22 2bn6A26 GLN 657 HG2 -0.30 0.00 -0.30 -0.04 2.40 1.76 2bn6A26 GLN 657 HG3 -0.39 -0.02 -0.06 -0.04 2.39 1.87 2bn6A26 GLN 657 HE21 -0.14 -0.02 -0.03 -0.04 6.97 6.75 2bn6A26 GLN 657 HE22 -0.07 0.02 0.00 -0.04 7.69 7.60 2bn6A26 TRP 658 H 0.10 0.28 -0.17 -0.55 7.97 7.63 2bn6A26 TRP 658 HA -0.24 0.14 0.53 -0.75 4.62 4.29 2bn6A26 TRP 658 HB2 -0.02 0.06 0.07 -0.04 3.23 3.30 2bn6A26 TRP 658 HB3 0.00 0.04 0.01 -0.04 3.23 3.24 2bn6A26 TRP 658 HD1 0.04 0.02 -0.01 -0.04 7.22 7.22 2bn6A26 TRP 658 HE1 0.06 0.02 -0.01 -0.04 10.20 10.23 2bn6A26 TRP 658 HE3 0.06 -0.09 0.06 -0.04 7.59 7.58 2bn6A26 TRP 658 HZ2 0.08 0.02 -0.01 -0.04 7.44 7.49 2bn6A26 TRP 658 HZ3 0.25 -0.05 -0.10 -0.04 7.13 7.19 2bn6A26 TRP 658 HH2 0.09 0.03 -0.03 -0.04 7.19 7.24 2bn6A26 ALA 659 H -0.09 0.20 -1.23 -0.55 8.40 6.74 2bn6A26 ALA 659 HA -0.14 0.13 0.78 -0.75 4.34 4.35 2bn6A26 ALA 659 HB3 0.01 0.02 0.07 -0.04 1.41 1.46 2bn6A26 GLU 660 H -0.34 0.35 -0.08 -0.55 8.60 7.98 2bn6A26 GLU 660 HA -0.35 0.09 0.49 -0.75 4.29 3.78 2bn6A26 GLU 660 HB2 -0.32 0.13 0.14 -0.04 2.09 2.00 2bn6A26 GLU 660 HB3 -0.12 -0.01 0.05 -0.04 1.99 1.87 2bn6A26 GLU 660 HG2 -0.17 0.08 0.03 -0.04 2.34 2.24 2bn6A26 GLU 660 HG3 -0.12 0.00 0.02 -0.04 2.34 2.20 2bn6A26 TYR 661 H -0.12 0.14 -0.57 -0.55 8.29 7.19 2bn6A26 TYR 661 HA 0.02 0.17 0.55 -0.75 4.56 4.54 2bn6A26 TYR 661 HB2 0.51 0.08 -0.07 -0.04 3.06 3.53 2bn6A26 TYR 661 HB3 0.29 -0.01 0.01 -0.04 2.98 3.23 2bn6A26 TYR 661 HD2 -0.88 0.01 -0.15 -0.04 7.15 6.09 2bn6A26 TYR 661 HE2 -0.40 0.00 -0.05 -0.04 6.85 6.36 2bn6A26 TYR 662 H -0.13 0.30 -0.54 -0.55 8.29 7.37 2bn6A26 TYR 662 HA 0.15 0.09 0.41 -0.75 4.56 4.45 2bn6A26 TYR 662 HB2 0.05 0.17 -0.15 -0.04 3.06 3.09 2bn6A26 TYR 662 HB3 0.08 0.08 0.02 -0.04 2.98 3.11 2bn6A26 TYR 662 HD2 0.05 0.01 -0.14 -0.04 7.15 7.03 2bn6A26 TYR 662 HE2 0.02 -0.01 -0.09 -0.04 6.85 6.73 2bn6A26 ARG 663 H 0.22 0.33 -0.35 -0.55 8.46 8.11 2bn6A26 ARG 663 HA 0.25 0.00 0.41 -0.75 4.34 4.25 2bn6A26 ARG 663 HB2 0.16 0.01 0.13 -0.04 1.90 2.17 2bn6A26 ARG 663 HB3 0.43 0.02 0.05 -0.04 1.80 2.25 2bn6A26 ARG 663 HG2 0.02 0.11 -0.04 -0.04 1.67 1.72 2bn6A26 ARG 663 HG3 0.08 0.01 -0.16 -0.04 1.67 1.57 2bn6A26 ARG 663 HD2 0.14 -0.03 0.01 -0.04 3.22 3.29 2bn6A26 ARG 663 HD3 -0.03 -0.01 0.03 -0.04 3.22 3.17 2bn6A26 SER 664 H 0.18 0.04 -1.03 -0.55 8.46 7.11 2bn6A26 SER 664 HA 0.08 0.22 0.92 -0.75 4.49 4.96 2bn6A26 SER 664 HB2 0.05 -0.01 0.04 -0.04 3.95 3.99 2bn6A26 SER 664 HB3 0.08 0.06 -0.12 -0.04 3.93 3.92 2bn6A26 VAL 665 H 0.16 0.43 0.06 -0.55 8.24 8.34 2bn6A26 VAL 665 HA 0.06 0.20 0.73 -0.75 4.13 4.36 2bn6A26 VAL 665 HB 0.10 -0.01 0.18 -0.04 2.12 2.35 2bn6A26 VAL 665 HG13 0.10 0.02 0.00 -0.04 0.97 1.05 2bn6A26 VAL 665 HG23 0.21 -0.06 -0.01 -0.04 0.95 1.06 2bn6A26 GLY 666 H 0.08 0.19 -0.79 -0.55 8.43 7.35 2bn6A26 GLY 666 HA2 0.04 0.11 0.38 -0.51 4.01 4.03 2bn6A26 GLY 666 HA3 0.05 0.00 0.25 -0.51 4.01 3.81 2bn6A26 LYS 667 H 0.13 0.40 -0.17 -0.55 8.42 8.22 2bn6A26 LYS 667 HA 0.04 0.16 0.93 -0.75 4.32 4.70 2bn6A26 LYS 667 HB2 0.16 0.08 0.00 -0.04 1.87 2.07 2bn6A26 LYS 667 HB3 0.21 -0.14 0.12 -0.04 1.79 1.94 2bn6A26 LYS 667 HG2 0.02 -0.13 0.04 -0.04 1.46 1.35 2bn6A26 LYS 667 HG3 0.03 0.12 0.00 -0.04 1.46 1.58 2bn6A26 LYS 667 HD2 -0.04 0.02 -0.02 -0.04 1.69 1.61 2bn6A26 LYS 667 HD3 0.07 0.08 -0.06 -0.04 1.68 1.73 2bn6A26 LYS 667 HE2 0.13 -0.03 -0.11 -0.04 2.99 2.93 2bn6A26 LYS 667 HE3 0.03 -0.07 -0.07 -0.04 2.99 2.85 2bn6A26 ILE 668 H 0.06 0.14 -0.21 -0.55 8.25 7.69 2bn6A26 ILE 668 HA -0.03 0.05 0.16 -0.75 4.18 3.60 2bn6A26 ILE 668 HB 0.06 0.06 0.07 -0.04 1.89 2.03 2bn6A26 ILE 668 HG12 0.01 0.04 -0.03 -0.04 1.49 1.47 2bn6A26 ILE 668 HG13 -0.03 0.00 -0.28 -0.04 1.21 0.86 2bn6A26 ILE 668 HG23 0.01 -0.01 -0.06 -0.04 0.93 0.84 2bn6A26 ILE 668 HD13 -0.03 0.00 0.06 -0.04 0.88 0.86 2bn6A26 GLU 669 H -0.03 0.10 -0.44 -0.55 8.60 7.68 2bn6A26 GLU 669 HA -0.08 0.19 0.65 -0.75 4.29 4.30 2bn6A26 GLU 669 HB2 -0.04 0.05 0.02 -0.04 2.09 2.08 2bn6A26 GLU 669 HB3 -0.03 0.04 0.03 -0.04 1.99 1.99 2bn6A26 GLU 669 HG2 -0.02 0.08 0.03 -0.04 2.34 2.39 2bn6A26 GLU 669 HG3 -0.02 -0.15 0.08 -0.04 2.34 2.21 2bn6A26 GLU 670 H -0.04 0.09 -0.05 -0.55 8.60 8.05 2bn6A26 GLU 670 HA -0.06 0.08 0.42 -0.75 4.29 3.97 2bn6A26 GLU 670 HB2 -0.02 0.00 0.17 -0.04 2.09 2.20 2bn6A26 GLU 670 HB3 -0.04 0.01 0.04 -0.04 1.99 1.97 2bn6A26 GLU 670 HG2 -0.03 -0.01 0.05 -0.04 2.34 2.30 2bn6A26 GLU 670 HG3 -0.03 0.05 0.06 -0.04 2.34 2.38 2bn6A26 ALA 671 H -0.19 0.33 -0.77 -0.55 8.40 7.23 2bn6A26 ALA 671 HA -0.40 -0.03 0.33 -0.75 4.34 3.49 2bn6A26 ALA 671 HB3 -1.60 0.09 -0.07 -0.04 1.41 -0.21 2bn6A26 GLU 672 H -0.24 0.43 -0.26 -0.55 8.60 7.98 2bn6A26 GLU 672 HA -0.14 0.03 0.31 -0.75 4.29 3.73 2bn6A26 GLU 672 HB2 -0.09 0.12 0.10 -0.04 2.09 2.18 2bn6A26 GLU 672 HB3 -0.07 -0.02 0.02 -0.04 1.99 1.88 2bn6A26 GLU 672 HG2 -0.09 -0.03 0.07 -0.04 2.34 2.25 2bn6A26 GLU 672 HG3 -0.12 0.10 0.15 -0.04 2.34 2.43 2bn6A26 ALA 673 H -0.09 0.33 -0.52 -0.55 8.40 7.56 2bn6A26 ALA 673 HA -0.03 0.09 0.55 -0.75 4.34 4.19 2bn6A26 ALA 673 HB3 -0.04 0.01 0.10 -0.04 1.41 1.44 2bn6A26 ILE 674 H -0.02 0.43 0.11 -0.55 8.25 8.22 2bn6A26 ILE 674 HA 0.03 0.02 0.52 -0.75 4.18 3.99 2bn6A26 ILE 674 HB 0.00 -0.04 0.10 -0.04 1.89 1.92 2bn6A26 ILE 674 HG12 0.34 0.10 0.09 -0.04 1.49 1.98 2bn6A26 ILE 674 HG13 0.46 0.04 -0.26 -0.04 1.21 1.41 2bn6A26 ILE 674 HG23 0.08 0.00 0.09 -0.04 0.93 1.07 2bn6A26 ILE 674 HD13 0.13 0.01 -0.27 -0.04 0.88 0.71 2bn6A26 GLU 675 H 0.00 0.42 -0.55 -0.55 8.60 7.93 2bn6A26 GLU 675 HA 0.15 0.14 0.76 -0.75 4.29 4.59 2bn6A26 GLU 675 HB2 -0.05 0.12 -0.12 -0.04 2.09 1.99 2bn6A26 GLU 675 HB3 -0.01 0.04 -0.07 -0.04 1.99 1.91 2bn6A26 GLU 675 HG2 0.26 -0.02 0.04 -0.04 2.34 2.58 2bn6A26 GLU 675 HG3 0.16 -0.02 -0.05 -0.04 2.34 2.39 2bn6A26 LYS 676 H -0.00 0.35 -0.29 -0.55 8.42 7.92 2bn6A26 LYS 676 HA -0.01 0.13 0.75 -0.75 4.32 4.43 2bn6A26 LYS 676 HB2 -0.02 0.23 0.21 -0.04 1.87 2.26 2bn6A26 LYS 676 HB3 -0.01 0.03 0.10 -0.04 1.79 1.87 2bn6A26 LYS 676 HG2 -0.00 -0.02 0.08 -0.04 1.46 1.47 2bn6A26 LYS 676 HG3 -0.01 -0.03 0.17 -0.04 1.46 1.56 2bn6A26 LYS 676 HD2 -0.01 0.01 0.03 -0.04 1.69 1.67 2bn6A26 LYS 676 HD3 -0.01 0.00 0.04 -0.04 1.68 1.67 2bn6A26 LYS 676 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.94 2bn6A26 LYS 676 HE3 -0.01 -0.01 0.04 -0.04 2.99 2.97 2bn6A26 THR 677 H -0.01 0.18 -0.34 -0.55 8.28 7.56 2bn6A26 THR 677 HA 0.02 0.21 0.63 -0.75 4.39 4.50 2bn6A26 THR 677 HB 0.06 -0.11 -0.02 -0.04 4.32 4.21 2bn6A26 THR 677 HG23 0.08 0.01 -0.00 -0.04 1.22 1.26 2bn6A26 LEU 678 H -0.11 0.26 -0.34 -0.55 8.37 7.63 2bn6A26 LEU 678 HA -0.67 -0.25 0.45 -0.75 4.35 3.12 2bn6A26 LEU 678 HB2 -0.16 -0.04 -0.04 -0.04 1.64 1.36 2bn6A26 LEU 678 HB3 -0.15 -0.13 -0.65 -0.04 1.64 0.67 2bn6A26 LEU 678 HG -0.05 0.14 -0.12 -0.04 1.64 1.57 2bn6A26 LEU 678 HD13 -0.04 -0.01 -0.18 -0.04 0.93 0.65 2bn6A26 LEU 678 HD23 0.02 0.07 0.00 -0.04 0.89 0.95 2bn6A26 LYS 679 H -0.09 0.13 -0.73 -0.55 8.42 7.18 2bn6A26 LYS 679 HA -0.04 0.06 0.36 -0.75 4.32 3.95 2bn6A26 LYS 679 HB2 -0.02 0.16 0.12 -0.04 1.87 2.10 2bn6A26 LYS 679 HB3 -0.01 -0.03 0.11 -0.04 1.79 1.82 2bn6A26 LYS 679 HG2 -0.02 -0.03 0.00 -0.04 1.46 1.37 2bn6A26 LYS 679 HG3 -0.02 0.06 0.09 -0.04 1.46 1.55 2bn6A26 LYS 679 HD2 -0.01 0.01 0.07 -0.04 1.69 1.72 2bn6A26 LYS 679 HD3 -0.01 -0.03 0.03 -0.04 1.68 1.64 2bn6A26 LYS 679 HE2 -0.01 0.04 0.01 -0.04 2.99 2.99 2bn6A26 LYS 679 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.94 2bn6A26 ASN 680 H -0.06 0.72 0.40 -0.55 8.53 9.05 2bn6A26 ASN 680 HA 0.06 0.17 0.88 -0.75 4.76 5.12 2bn6A26 ASN 680 HB2 0.22 0.13 -0.14 -0.04 2.88 3.04 2bn6A26 ASN 680 HB3 0.22 -0.12 0.01 -0.04 2.79 2.86 2bn6A26 ASN 680 HD21 0.15 0.15 0.02 -0.04 7.03 7.31 2bn6A26 ASN 680 HD22 0.10 -0.01 -0.05 -0.04 7.74 7.74 2bn6A26 LYS 681 H 0.06 0.04 0.09 -0.55 8.42 8.06 2bn6A26 LYS 681 HA 0.03 0.27 0.99 -0.75 4.32 4.86 2bn6A26 LYS 681 HB2 0.03 -0.22 0.18 -0.04 1.87 1.81 2bn6A26 LYS 681 HB3 0.02 0.08 0.05 -0.04 1.79 1.89 2bn6A26 LYS 681 HG2 0.02 0.04 -0.45 -0.04 1.46 1.03 2bn6A26 LYS 681 HG3 0.02 0.01 -0.04 -0.04 1.46 1.41 2bn6A26 LYS 681 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 2bn6A26 LYS 681 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 2bn6A26 LYS 681 HE2 0.01 0.03 -0.05 -0.04 2.99 2.93 2bn6A26 LYS 681 HE3 0.01 0.02 -0.13 -0.04 2.99 2.84 2bn6A26 GLN 682 H 0.04 -0.04 0.10 -0.55 8.47 8.02 2bn6A26 GLN 682 HA 0.03 0.15 0.47 -0.75 4.36 4.26 2bn6A26 GLN 682 HB2 0.02 -0.09 -0.19 -0.04 2.15 1.85 2bn6A26 GLN 682 HB3 0.02 0.02 -0.05 -0.04 2.02 1.96 2bn6A26 GLN 682 HG2 0.03 0.19 0.30 -0.04 2.40 2.88 2bn6A26 GLN 682 HG3 0.02 0.01 -0.04 -0.04 2.39 2.34 2bn6A26 GLN 682 HE21 0.02 0.13 -0.00 -0.04 6.97 7.08 2bn6A26 GLN 682 HE22 0.01 -0.04 -0.01 -0.04 7.69 7.61 2bn6A26 ASN 683 H 0.02 0.11 0.08 -0.55 8.53 8.20 2bn6A26 ASN 683 HA 0.01 0.30 0.76 -0.75 4.76 5.08 2bn6A26 ASN 683 HB2 0.01 -0.00 0.02 -0.04 2.88 2.86 2bn6A26 ASN 683 HB3 0.01 0.02 0.09 -0.04 2.79 2.87 2bn6A26 ASN 683 HD21 0.01 -0.01 -0.01 -0.04 7.03 6.98 2bn6A26 ASN 683 HD22 0.00 0.02 -0.00 -0.04 7.74 7.72