============================================================================= 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 9.663 -1.022 5.730 -99.200 -91.000 TRP 8 1.040 2.895 -6.836 1.532 -99.200 -91.000 TRP6 8 1.020 1.146 -7.634 0.172 -99.200 -91.000 TYR 11 0.840 2.053 -7.263 -5.117 -99.200 -91.000 TYR 12 0.840 -2.604 -3.676 0.693 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bn6A12 GLY 651 HA2 0.02 -0.00 0.21 -0.51 4.01 3.73 2bn6A12 GLY 651 HA3 0.02 -0.03 0.13 -0.51 4.01 3.62 2bn6A12 ALA 652 H 0.05 0.06 0.05 -0.55 8.40 8.02 2bn6A12 ALA 652 HA 0.07 0.25 0.95 -0.75 4.34 4.85 2bn6A12 ALA 652 HB3 0.15 -0.00 0.06 -0.04 1.41 1.57 2bn6A12 ASP 653 H 0.12 0.09 0.16 -0.55 8.40 8.22 2bn6A12 ASP 653 HA -0.08 -0.02 0.49 -0.75 4.63 4.26 2bn6A12 ASP 653 HB2 0.03 0.31 0.18 -0.04 2.71 3.20 2bn6A12 ASP 653 HB3 -0.01 -0.10 0.06 -0.04 2.70 2.62 2bn6A12 TYR 654 H -0.49 0.07 0.19 -0.55 8.29 7.51 2bn6A12 TYR 654 HA 0.05 0.30 0.99 -0.75 4.56 5.14 2bn6A12 TYR 654 HB2 0.07 0.03 -0.02 -0.04 3.06 3.10 2bn6A12 TYR 654 HB3 0.04 0.11 -0.07 -0.04 2.98 3.02 2bn6A12 TYR 654 HD2 0.06 -0.05 -0.11 -0.04 7.15 7.01 2bn6A12 TYR 654 HE2 0.03 -0.01 0.03 -0.04 6.85 6.86 2bn6A12 SER 655 H -0.81 0.14 0.09 -0.55 8.46 7.34 2bn6A12 SER 655 HA 0.17 0.13 0.52 -0.75 4.49 4.55 2bn6A12 SER 655 HB2 -0.12 -0.02 0.05 -0.04 3.95 3.82 2bn6A12 SER 655 HB3 0.05 0.15 0.16 -0.04 3.93 4.24 2bn6A12 ALA 656 H 0.01 0.01 -1.07 -0.55 8.40 6.80 2bn6A12 ALA 656 HA 0.05 0.28 0.83 -0.75 4.34 4.75 2bn6A12 ALA 656 HB3 -0.00 0.03 -0.07 -0.04 1.41 1.33 2bn6A12 GLN 657 H 0.07 0.13 -0.08 -0.55 8.47 8.05 2bn6A12 GLN 657 HA 0.08 0.13 0.40 -0.75 4.36 4.22 2bn6A12 GLN 657 HB2 0.03 0.08 0.11 -0.04 2.15 2.32 2bn6A12 GLN 657 HB3 0.04 0.08 0.17 -0.04 2.02 2.26 2bn6A12 GLN 657 HG2 -0.16 0.01 -0.14 -0.04 2.40 2.08 2bn6A12 GLN 657 HG3 0.07 -0.05 -0.06 -0.04 2.39 2.31 2bn6A12 GLN 657 HE21 -0.13 -0.01 0.00 -0.04 6.97 6.80 2bn6A12 GLN 657 HE22 -0.06 0.02 0.01 -0.04 7.69 7.62 2bn6A12 TRP 658 H 0.24 0.24 -0.20 -0.55 7.97 7.70 2bn6A12 TRP 658 HA -0.10 0.13 0.47 -0.75 4.62 4.36 2bn6A12 TRP 658 HB2 0.00 0.13 0.10 -0.04 3.23 3.42 2bn6A12 TRP 658 HB3 -0.00 0.04 -0.13 -0.04 3.23 3.09 2bn6A12 TRP 658 HD1 -0.00 0.03 -0.02 -0.04 7.22 7.18 2bn6A12 TRP 658 HE1 -0.07 0.02 -0.01 -0.04 10.20 10.10 2bn6A12 TRP 658 HE3 -0.43 -0.11 0.25 -0.04 7.59 7.25 2bn6A12 TRP 658 HZ2 -0.15 0.03 -0.01 -0.04 7.44 7.26 2bn6A12 TRP 658 HZ3 -0.45 -0.04 -0.01 -0.04 7.13 6.58 2bn6A12 TRP 658 HH2 -0.25 0.03 -0.02 -0.04 7.19 6.91 2bn6A12 ALA 659 H 0.25 0.01 -0.79 -0.55 8.40 7.33 2bn6A12 ALA 659 HA 0.37 0.01 0.38 -0.75 4.34 4.34 2bn6A12 ALA 659 HB3 0.14 0.03 0.04 -0.04 1.41 1.58 2bn6A12 GLU 660 H 0.22 0.19 -0.86 -0.55 8.60 7.60 2bn6A12 GLU 660 HA 0.08 0.10 0.53 -0.75 4.29 4.26 2bn6A12 GLU 660 HB2 0.10 0.22 0.15 -0.04 2.09 2.52 2bn6A12 GLU 660 HB3 -0.05 -0.03 -0.06 -0.04 1.99 1.81 2bn6A12 GLU 660 HG2 0.05 0.07 -0.08 -0.04 2.34 2.35 2bn6A12 GLU 660 HG3 0.01 -0.03 -0.04 -0.04 2.34 2.24 2bn6A12 TYR 661 H 0.43 0.30 -0.17 -0.55 8.29 8.30 2bn6A12 TYR 661 HA 0.04 0.11 0.37 -0.75 4.56 4.32 2bn6A12 TYR 661 HB2 0.24 0.12 0.11 -0.04 3.06 3.48 2bn6A12 TYR 661 HB3 0.13 -0.01 -0.06 -0.04 2.98 3.01 2bn6A12 TYR 661 HD2 -0.05 0.10 0.08 -0.04 7.15 7.25 2bn6A12 TYR 661 HE2 -0.18 0.00 -0.01 -0.04 6.85 6.62 2bn6A12 TYR 662 H 0.13 0.33 -0.34 -0.55 8.29 7.85 2bn6A12 TYR 662 HA 0.12 0.06 0.23 -0.75 4.56 4.21 2bn6A12 TYR 662 HB2 0.09 0.16 -0.08 -0.04 3.06 3.19 2bn6A12 TYR 662 HB3 0.04 0.09 -0.26 -0.04 2.98 2.82 2bn6A12 TYR 662 HD2 0.03 -0.03 -0.05 -0.04 7.15 7.05 2bn6A12 TYR 662 HE2 -0.23 -0.01 -0.08 -0.04 6.85 6.49 2bn6A12 ARG 663 H 0.17 0.33 -0.81 -0.55 8.46 7.60 2bn6A12 ARG 663 HA 0.09 -0.09 0.47 -0.75 4.34 4.05 2bn6A12 ARG 663 HB2 0.04 0.16 0.03 -0.04 1.90 2.09 2bn6A12 ARG 663 HB3 0.05 -0.05 0.15 -0.04 1.80 1.91 2bn6A12 ARG 663 HG2 0.13 0.12 0.13 -0.04 1.67 2.01 2bn6A12 ARG 663 HG3 0.06 -0.03 0.09 -0.04 1.67 1.74 2bn6A12 ARG 663 HD2 0.06 -0.05 0.06 -0.04 3.22 3.25 2bn6A12 ARG 663 HD3 0.11 -0.16 -0.04 -0.04 3.22 3.09 2bn6A12 SER 664 H 0.10 0.57 -0.60 -0.55 8.46 7.99 2bn6A12 SER 664 HA 0.03 0.15 0.85 -0.75 4.49 4.77 2bn6A12 SER 664 HB2 -0.02 0.02 -0.12 -0.04 3.95 3.79 2bn6A12 SER 664 HB3 -0.01 0.03 0.10 -0.04 3.93 4.01 2bn6A12 VAL 665 H 0.12 0.11 -0.12 -0.55 8.24 7.80 2bn6A12 VAL 665 HA 0.08 0.22 0.74 -0.75 4.13 4.42 2bn6A12 VAL 665 HB 0.14 0.00 0.15 -0.04 2.12 2.37 2bn6A12 VAL 665 HG13 0.16 0.00 -0.27 -0.04 0.97 0.82 2bn6A12 VAL 665 HG23 0.25 -0.03 -0.18 -0.04 0.95 0.95 2bn6A12 GLY 666 H 0.07 0.15 -0.03 -0.55 8.43 8.07 2bn6A12 GLY 666 HA2 0.04 0.15 0.46 -0.51 4.01 4.14 2bn6A12 GLY 666 HA3 0.04 0.02 0.34 -0.51 4.01 3.90 2bn6A12 LYS 667 H 0.11 0.30 -0.08 -0.55 8.42 8.20 2bn6A12 LYS 667 HA -0.01 0.19 0.95 -0.75 4.32 4.70 2bn6A12 LYS 667 HB2 0.31 0.06 -0.03 -0.04 1.87 2.17 2bn6A12 LYS 667 HB3 -0.06 -0.13 0.12 -0.04 1.79 1.68 2bn6A12 LYS 667 HG2 -0.27 -0.05 0.03 -0.04 1.46 1.13 2bn6A12 LYS 667 HG3 -0.05 0.09 0.06 -0.04 1.46 1.52 2bn6A12 LYS 667 HD2 0.16 0.17 -0.14 -0.04 1.69 1.84 2bn6A12 LYS 667 HD3 0.19 -0.04 -0.04 -0.04 1.68 1.75 2bn6A12 LYS 667 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.92 2bn6A12 LYS 667 HE3 0.00 0.01 -0.01 -0.04 2.99 2.94 2bn6A12 ILE 668 H 0.06 0.10 0.02 -0.55 8.25 7.88 2bn6A12 ILE 668 HA 0.09 0.06 0.07 -0.75 4.18 3.64 2bn6A12 ILE 668 HB 0.05 0.08 0.17 -0.04 1.89 2.15 2bn6A12 ILE 668 HG12 0.02 -0.00 -0.13 -0.04 1.49 1.34 2bn6A12 ILE 668 HG13 0.04 0.02 0.09 -0.04 1.21 1.32 2bn6A12 ILE 668 HG23 0.02 0.01 -0.06 -0.04 0.93 0.85 2bn6A12 ILE 668 HD13 0.02 0.02 0.02 -0.04 0.88 0.89 2bn6A12 GLU 669 H -0.00 0.05 -0.57 -0.55 8.60 7.53 2bn6A12 GLU 669 HA -0.01 0.18 0.62 -0.75 4.29 4.32 2bn6A12 GLU 669 HB2 -0.01 0.00 0.02 -0.04 2.09 2.06 2bn6A12 GLU 669 HB3 -0.04 0.03 -0.02 -0.04 1.99 1.93 2bn6A12 GLU 669 HG2 -0.03 0.00 -0.04 -0.04 2.34 2.23 2bn6A12 GLU 669 HG3 -0.02 0.02 0.04 -0.04 2.34 2.35 2bn6A12 GLU 670 H -0.09 0.05 -0.12 -0.55 8.60 7.88 2bn6A12 GLU 670 HA -0.16 0.09 0.50 -0.75 4.29 3.96 2bn6A12 GLU 670 HB2 -0.20 -0.00 0.17 -0.04 2.09 2.02 2bn6A12 GLU 670 HB3 -0.56 0.05 0.08 -0.04 1.99 1.52 2bn6A12 GLU 670 HG2 -0.32 0.04 0.04 -0.04 2.34 2.06 2bn6A12 GLU 670 HG3 -0.40 -0.06 0.09 -0.04 2.34 1.93 2bn6A12 ALA 671 H -0.08 0.66 -0.29 -0.55 8.40 8.14 2bn6A12 ALA 671 HA 0.09 -0.02 0.36 -0.75 4.34 4.01 2bn6A12 ALA 671 HB3 0.20 0.05 -0.02 -0.04 1.41 1.60 2bn6A12 GLU 672 H -0.02 0.29 -0.48 -0.55 8.60 7.84 2bn6A12 GLU 672 HA 0.01 0.04 0.32 -0.75 4.29 3.90 2bn6A12 GLU 672 HB2 -0.03 0.15 0.09 -0.04 2.09 2.26 2bn6A12 GLU 672 HB3 -0.01 -0.03 0.04 -0.04 1.99 1.95 2bn6A12 GLU 672 HG2 0.00 -0.03 0.07 -0.04 2.34 2.34 2bn6A12 GLU 672 HG3 -0.01 0.11 0.18 -0.04 2.34 2.58 2bn6A12 ALA 673 H -0.07 0.30 -0.51 -0.55 8.40 7.57 2bn6A12 ALA 673 HA -0.03 0.08 0.44 -0.75 4.34 4.08 2bn6A12 ALA 673 HB3 -0.09 -0.01 0.15 -0.04 1.41 1.42 2bn6A12 ILE 674 H -0.06 0.32 0.07 -0.55 8.25 8.03 2bn6A12 ILE 674 HA 0.01 0.04 0.40 -0.75 4.18 3.88 2bn6A12 ILE 674 HB 0.06 -0.05 0.08 -0.04 1.89 1.94 2bn6A12 ILE 674 HG12 0.47 -0.03 -0.08 -0.04 1.49 1.81 2bn6A12 ILE 674 HG13 0.16 0.29 -0.15 -0.04 1.21 1.47 2bn6A12 ILE 674 HG23 -0.05 0.02 0.04 -0.04 0.93 0.90 2bn6A12 ILE 674 HD13 0.21 0.03 -0.41 -0.04 0.88 0.67 2bn6A12 GLU 675 H 0.03 0.47 -0.69 -0.55 8.60 7.86 2bn6A12 GLU 675 HA 0.03 0.15 0.50 -0.75 4.29 4.22 2bn6A12 GLU 675 HB2 0.02 0.05 0.15 -0.04 2.09 2.27 2bn6A12 GLU 675 HB3 0.01 -0.06 -0.01 -0.04 1.99 1.89 2bn6A12 GLU 675 HG2 0.09 0.02 -0.08 -0.04 2.34 2.33 2bn6A12 GLU 675 HG3 0.04 -0.05 -0.13 -0.04 2.34 2.16 2bn6A12 LYS 676 H -0.00 0.69 -0.35 -0.55 8.42 8.20 2bn6A12 LYS 676 HA -0.01 0.04 0.56 -0.75 4.32 4.15 2bn6A12 LYS 676 HB2 -0.01 0.24 0.29 -0.04 1.87 2.35 2bn6A12 LYS 676 HB3 0.00 -0.05 0.05 -0.04 1.79 1.75 2bn6A12 LYS 676 HG2 -0.00 -0.01 0.08 -0.04 1.46 1.48 2bn6A12 LYS 676 HG3 -0.00 -0.03 0.07 -0.04 1.46 1.46 2bn6A12 LYS 676 HD2 0.00 -0.01 0.20 -0.04 1.69 1.84 2bn6A12 LYS 676 HD3 -0.00 -0.02 0.07 -0.04 1.68 1.69 2bn6A12 LYS 676 HE2 -0.00 -0.01 0.03 -0.04 2.99 2.98 2bn6A12 LYS 676 HE3 0.01 0.01 0.03 -0.04 2.99 2.99 2bn6A12 THR 677 H -0.00 0.48 -0.47 -0.55 8.28 7.74 2bn6A12 THR 677 HA 0.05 0.20 0.63 -0.75 4.39 4.50 2bn6A12 THR 677 HB 0.13 -0.13 0.02 -0.04 4.32 4.30 2bn6A12 THR 677 HG23 0.11 0.00 0.02 -0.04 1.22 1.32 2bn6A12 LEU 678 H -0.09 0.36 -0.42 -0.55 8.37 7.67 2bn6A12 LEU 678 HA -0.56 -0.32 0.41 -0.75 4.35 3.13 2bn6A12 LEU 678 HB2 -0.11 0.05 -0.10 -0.04 1.64 1.44 2bn6A12 LEU 678 HB3 -0.08 0.31 0.08 -0.04 1.64 1.91 2bn6A12 LEU 678 HG -0.09 0.03 -0.12 -0.04 1.64 1.42 2bn6A12 LEU 678 HD13 -0.18 -0.07 0.07 -0.04 0.93 0.72 2bn6A12 LEU 678 HD23 -0.03 0.03 -0.04 -0.04 0.89 0.80 2bn6A12 LYS 679 H -0.06 0.22 -0.55 -0.55 8.42 7.48 2bn6A12 LYS 679 HA -0.02 -0.02 0.34 -0.75 4.32 3.88 2bn6A12 LYS 679 HB2 -0.01 0.14 0.09 -0.04 1.87 2.06 2bn6A12 LYS 679 HB3 0.01 0.03 0.11 -0.04 1.79 1.90 2bn6A12 LYS 679 HG2 -0.01 -0.06 0.01 -0.04 1.46 1.37 2bn6A12 LYS 679 HG3 -0.00 -0.01 0.04 -0.04 1.46 1.45 2bn6A12 LYS 679 HD2 0.01 0.18 -0.05 -0.04 1.69 1.79 2bn6A12 LYS 679 HD3 0.00 -0.05 0.02 -0.04 1.68 1.61 2bn6A12 LYS 679 HE2 0.01 -0.05 0.03 -0.04 2.99 2.93 2bn6A12 LYS 679 HE3 0.01 0.01 0.03 -0.04 2.99 2.99 2bn6A12 ASN 680 H -0.01 0.51 0.50 -0.55 8.53 8.98 2bn6A12 ASN 680 HA 0.23 0.10 0.40 -0.75 4.76 4.72 2bn6A12 ASN 680 HB2 0.29 -0.05 0.22 -0.04 2.88 3.30 2bn6A12 ASN 680 HB3 0.12 -0.11 0.24 -0.04 2.79 3.00 2bn6A12 ASN 680 HD21 0.32 -0.17 0.07 -0.04 7.03 7.21 2bn6A12 ASN 680 HD22 0.11 0.04 -0.00 -0.04 7.74 7.84 2bn6A12 LYS 681 H 0.05 0.03 0.07 -0.55 8.42 8.01 2bn6A12 LYS 681 HA 0.04 0.08 0.59 -0.75 4.32 4.27 2bn6A12 LYS 681 HB2 0.02 0.04 -0.03 -0.04 1.87 1.86 2bn6A12 LYS 681 HB3 0.03 0.01 0.09 -0.04 1.79 1.87 2bn6A12 LYS 681 HG2 0.02 -0.04 0.16 -0.04 1.46 1.56 2bn6A12 LYS 681 HG3 0.02 0.02 0.01 -0.04 1.46 1.47 2bn6A12 LYS 681 HD2 0.03 0.07 0.05 -0.04 1.69 1.80 2bn6A12 LYS 681 HD3 0.04 -0.11 0.14 -0.04 1.68 1.71 2bn6A12 LYS 681 HE2 0.01 0.01 0.03 -0.04 2.99 3.01 2bn6A12 LYS 681 HE3 0.02 0.06 0.04 -0.04 2.99 3.07 2bn6A12 GLN 682 H 0.03 0.20 0.23 -0.55 8.47 8.38 2bn6A12 GLN 682 HA 0.02 0.16 0.85 -0.75 4.36 4.64 2bn6A12 GLN 682 HB2 0.02 -0.02 0.04 -0.04 2.15 2.15 2bn6A12 GLN 682 HB3 0.03 0.15 -0.15 -0.04 2.02 2.01 2bn6A12 GLN 682 HG2 0.02 -0.07 0.11 -0.04 2.40 2.42 2bn6A12 GLN 682 HG3 0.02 -0.04 -0.08 -0.04 2.39 2.25 2bn6A12 GLN 682 HE21 0.02 -0.06 -0.00 -0.04 6.97 6.89 2bn6A12 GLN 682 HE22 0.03 -0.00 0.02 -0.04 7.69 7.70 2bn6A12 ASN 683 H 0.01 0.22 0.04 -0.55 8.53 8.26 2bn6A12 ASN 683 HA 0.01 0.26 0.76 -0.75 4.76 5.04 2bn6A12 ASN 683 HB2 0.01 0.01 0.06 -0.04 2.88 2.92 2bn6A12 ASN 683 HB3 0.01 0.02 0.05 -0.04 2.79 2.83 2bn6A12 ASN 683 HD21 0.01 -0.00 -0.03 -0.04 7.03 6.96 2bn6A12 ASN 683 HD22 0.01 0.01 -0.08 -0.04 7.74 7.64