============================================================================= 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 10.033 -0.183 5.681 -99.200 -91.000 TRP 8 1.040 3.728 -6.908 1.810 -99.200 -91.000 TRP6 8 1.020 2.104 -8.066 0.565 -99.200 -91.000 TYR 11 0.840 -1.331 -6.568 -1.647 -99.200 -91.000 TYR 12 0.840 -3.142 -3.895 0.864 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bn6A20 GLY 651 HA2 0.03 0.00 0.14 -0.51 4.01 3.67 2bn6A20 GLY 651 HA3 0.03 -0.04 0.17 -0.51 4.01 3.66 2bn6A20 ALA 652 H 0.08 0.09 0.09 -0.55 8.40 8.10 2bn6A20 ALA 652 HA 0.06 0.12 0.49 -0.75 4.34 4.25 2bn6A20 ALA 652 HB3 0.14 -0.01 0.04 -0.04 1.41 1.53 2bn6A20 ASP 653 H 0.11 0.08 -0.01 -0.55 8.40 8.03 2bn6A20 ASP 653 HA -0.12 0.03 0.42 -0.75 4.63 4.20 2bn6A20 ASP 653 HB2 0.02 0.33 -0.38 -0.04 2.71 2.63 2bn6A20 ASP 653 HB3 -0.01 -0.15 0.05 -0.04 2.70 2.55 2bn6A20 TYR 654 H -0.59 0.07 0.20 -0.55 8.29 7.42 2bn6A20 TYR 654 HA 0.02 0.32 0.99 -0.75 4.56 5.14 2bn6A20 TYR 654 HB2 0.06 0.03 -0.03 -0.04 3.06 3.08 2bn6A20 TYR 654 HB3 0.03 0.11 -0.03 -0.04 2.98 3.04 2bn6A20 TYR 654 HD2 0.05 -0.02 -0.10 -0.04 7.15 7.04 2bn6A20 TYR 654 HE2 0.03 -0.00 0.06 -0.04 6.85 6.90 2bn6A20 SER 655 H -0.66 0.13 0.10 -0.55 8.46 7.48 2bn6A20 SER 655 HA 0.21 0.13 0.49 -0.75 4.49 4.57 2bn6A20 SER 655 HB2 -0.22 -0.07 -0.23 -0.04 3.95 3.39 2bn6A20 SER 655 HB3 -0.02 0.15 0.29 -0.04 3.93 4.31 2bn6A20 ALA 656 H -0.01 0.02 -1.08 -0.55 8.40 6.78 2bn6A20 ALA 656 HA 0.05 0.21 0.67 -0.75 4.34 4.52 2bn6A20 ALA 656 HB3 -0.01 0.05 -0.09 -0.04 1.41 1.32 2bn6A20 GLN 657 H 0.03 0.24 -0.10 -0.55 8.47 8.09 2bn6A20 GLN 657 HA -0.01 0.11 0.37 -0.75 4.36 4.08 2bn6A20 GLN 657 HB2 -0.05 0.08 0.12 -0.04 2.15 2.26 2bn6A20 GLN 657 HB3 -0.07 0.12 0.15 -0.04 2.02 2.18 2bn6A20 GLN 657 HG2 -0.26 0.03 -0.02 -0.04 2.40 2.11 2bn6A20 GLN 657 HG3 -0.33 -0.05 -0.20 -0.04 2.39 1.77 2bn6A20 GLN 657 HE21 -0.08 -0.08 0.14 -0.04 6.97 6.91 2bn6A20 GLN 657 HE22 -0.07 0.03 0.02 -0.04 7.69 7.63 2bn6A20 TRP 658 H 0.19 0.18 -0.47 -0.55 7.97 7.32 2bn6A20 TRP 658 HA -0.15 0.13 0.56 -0.75 4.62 4.41 2bn6A20 TRP 658 HB2 0.00 0.04 0.04 -0.04 3.23 3.26 2bn6A20 TRP 658 HB3 0.02 0.04 -0.09 -0.04 3.23 3.16 2bn6A20 TRP 658 HD1 -0.01 0.02 -0.03 -0.04 7.22 7.16 2bn6A20 TRP 658 HE1 -0.08 0.02 -0.01 -0.04 10.20 10.09 2bn6A20 TRP 658 HE3 -0.79 -0.09 0.21 -0.04 7.59 6.88 2bn6A20 TRP 658 HZ2 -0.18 0.02 -0.01 -0.04 7.44 7.23 2bn6A20 TRP 658 HZ3 -2.92 -0.03 0.02 -0.04 7.13 4.15 2bn6A20 TRP 658 HH2 -0.44 0.02 -0.00 -0.04 7.19 6.72 2bn6A20 ALA 659 H 0.25 0.10 -0.70 -0.55 8.40 7.49 2bn6A20 ALA 659 HA 0.46 0.03 0.63 -0.75 4.34 4.71 2bn6A20 ALA 659 HB3 0.16 0.02 0.16 -0.04 1.41 1.72 2bn6A20 GLU 660 H 0.21 0.15 -0.73 -0.55 8.60 7.69 2bn6A20 GLU 660 HA 0.11 0.13 0.61 -0.75 4.29 4.38 2bn6A20 GLU 660 HB2 0.06 0.18 0.15 -0.04 2.09 2.43 2bn6A20 GLU 660 HB3 0.06 -0.02 -0.07 -0.04 1.99 1.91 2bn6A20 GLU 660 HG2 0.06 0.01 -0.10 -0.04 2.34 2.26 2bn6A20 GLU 660 HG3 0.03 -0.03 -0.11 -0.04 2.34 2.18 2bn6A20 TYR 661 H 0.39 0.27 -0.12 -0.55 8.29 8.28 2bn6A20 TYR 661 HA 0.02 0.14 0.45 -0.75 4.56 4.41 2bn6A20 TYR 661 HB2 0.02 0.02 0.07 -0.04 3.06 3.12 2bn6A20 TYR 661 HB3 -0.03 0.08 0.11 -0.04 2.98 3.11 2bn6A20 TYR 661 HD2 0.07 0.00 0.00 -0.04 7.15 7.18 2bn6A20 TYR 661 HE2 -0.84 0.04 0.01 -0.04 6.85 6.01 2bn6A20 TYR 662 H 0.13 0.22 -0.45 -0.55 8.29 7.64 2bn6A20 TYR 662 HA -0.53 0.09 0.32 -0.75 4.56 3.68 2bn6A20 TYR 662 HB2 0.02 0.10 -0.06 -0.04 3.06 3.08 2bn6A20 TYR 662 HB3 -0.09 0.13 -0.25 -0.04 2.98 2.74 2bn6A20 TYR 662 HD2 -0.13 -0.03 0.01 -0.04 7.15 6.96 2bn6A20 TYR 662 HE2 -0.00 0.00 -0.03 -0.04 6.85 6.77 2bn6A20 ARG 663 H 0.11 0.30 -0.64 -0.55 8.46 7.68 2bn6A20 ARG 663 HA 0.04 -0.11 0.34 -0.75 4.34 3.86 2bn6A20 ARG 663 HB2 0.07 0.19 0.11 -0.04 1.90 2.23 2bn6A20 ARG 663 HB3 0.04 0.02 0.06 -0.04 1.80 1.87 2bn6A20 ARG 663 HG2 0.03 0.01 0.06 -0.04 1.67 1.73 2bn6A20 ARG 663 HG3 0.04 -0.17 0.09 -0.04 1.67 1.58 2bn6A20 ARG 663 HD2 0.09 -0.07 0.04 -0.04 3.22 3.23 2bn6A20 ARG 663 HD3 0.08 0.13 0.10 -0.04 3.22 3.49 2bn6A20 SER 664 H 0.00 0.28 -0.88 -0.55 8.46 7.31 2bn6A20 SER 664 HA 0.01 0.21 0.95 -0.75 4.49 4.91 2bn6A20 SER 664 HB2 0.03 0.10 0.11 -0.04 3.95 4.16 2bn6A20 SER 664 HB3 0.02 -0.02 0.00 -0.04 3.93 3.90 2bn6A20 VAL 665 H -0.04 0.25 -0.00 -0.55 8.24 7.90 2bn6A20 VAL 665 HA -0.00 0.22 0.76 -0.75 4.13 4.35 2bn6A20 VAL 665 HB -0.01 0.01 0.21 -0.04 2.12 2.28 2bn6A20 VAL 665 HG13 0.01 -0.00 -0.04 -0.04 0.97 0.90 2bn6A20 VAL 665 HG23 -0.15 0.02 0.03 -0.04 0.95 0.81 2bn6A20 GLY 666 H -0.00 0.23 -0.77 -0.55 8.43 7.34 2bn6A20 GLY 666 HA2 -0.01 0.10 0.37 -0.51 4.01 3.97 2bn6A20 GLY 666 HA3 -0.01 0.02 0.25 -0.51 4.01 3.76 2bn6A20 LYS 667 H -0.01 0.43 -0.28 -0.55 8.42 8.02 2bn6A20 LYS 667 HA -0.07 0.18 0.90 -0.75 4.32 4.57 2bn6A20 LYS 667 HB2 0.05 0.08 0.04 -0.04 1.87 2.00 2bn6A20 LYS 667 HB3 -0.04 -0.19 0.13 -0.04 1.79 1.65 2bn6A20 LYS 667 HG2 -0.28 -0.05 0.05 -0.04 1.46 1.14 2bn6A20 LYS 667 HG3 -0.13 -0.01 0.10 -0.04 1.46 1.38 2bn6A20 LYS 667 HD2 -0.01 0.23 -0.09 -0.04 1.69 1.78 2bn6A20 LYS 667 HD3 0.07 -0.03 -0.01 -0.04 1.68 1.67 2bn6A20 LYS 667 HE2 -0.05 -0.05 0.02 -0.04 2.99 2.87 2bn6A20 LYS 667 HE3 0.00 0.05 0.01 -0.04 2.99 3.01 2bn6A20 ILE 668 H -0.01 0.16 -0.28 -0.55 8.25 7.57 2bn6A20 ILE 668 HA 0.03 0.05 0.14 -0.75 4.18 3.65 2bn6A20 ILE 668 HB 0.01 0.06 0.03 -0.04 1.89 1.94 2bn6A20 ILE 668 HG12 -0.01 -0.05 -0.07 -0.04 1.49 1.32 2bn6A20 ILE 668 HG13 -0.02 0.05 -0.28 -0.04 1.21 0.92 2bn6A20 ILE 668 HG23 0.01 0.01 0.08 -0.04 0.93 0.99 2bn6A20 ILE 668 HD13 -0.00 0.03 -0.04 -0.04 0.88 0.83 2bn6A20 GLU 669 H -0.05 0.11 -0.51 -0.55 8.60 7.60 2bn6A20 GLU 669 HA -0.04 0.13 0.46 -0.75 4.29 4.09 2bn6A20 GLU 669 HB2 -0.04 0.03 0.04 -0.04 2.09 2.08 2bn6A20 GLU 669 HB3 -0.07 0.01 0.02 -0.04 1.99 1.91 2bn6A20 GLU 669 HG2 -0.04 0.03 -0.02 -0.04 2.34 2.27 2bn6A20 GLU 669 HG3 -0.05 -0.00 -0.04 -0.04 2.34 2.21 2bn6A20 GLU 670 H -0.16 0.12 -0.09 -0.55 8.60 7.92 2bn6A20 GLU 670 HA -0.19 0.08 0.44 -0.75 4.29 3.86 2bn6A20 GLU 670 HB2 -0.43 0.04 0.18 -0.04 2.09 1.84 2bn6A20 GLU 670 HB3 -0.78 -0.01 0.02 -0.04 1.99 1.18 2bn6A20 GLU 670 HG2 -0.24 0.01 0.06 -0.04 2.34 2.13 2bn6A20 GLU 670 HG3 -0.17 -0.01 0.04 -0.04 2.34 2.16 2bn6A20 ALA 671 H -0.15 0.65 -0.35 -0.55 8.40 7.99 2bn6A20 ALA 671 HA 0.19 -0.01 0.43 -0.75 4.34 4.19 2bn6A20 ALA 671 HB3 0.18 0.04 0.01 -0.04 1.41 1.59 2bn6A20 GLU 672 H -0.03 0.38 -0.41 -0.55 8.60 7.99 2bn6A20 GLU 672 HA 0.01 0.02 0.36 -0.75 4.29 3.93 2bn6A20 GLU 672 HB2 -0.03 0.27 0.22 -0.04 2.09 2.52 2bn6A20 GLU 672 HB3 -0.02 -0.03 0.00 -0.04 1.99 1.90 2bn6A20 GLU 672 HG2 -0.00 -0.03 0.07 -0.04 2.34 2.33 2bn6A20 GLU 672 HG3 0.00 0.00 0.06 -0.04 2.34 2.36 2bn6A20 ALA 673 H -0.05 0.33 -0.64 -0.55 8.40 7.49 2bn6A20 ALA 673 HA -0.02 0.12 0.62 -0.75 4.34 4.31 2bn6A20 ALA 673 HB3 -0.05 -0.00 0.13 -0.04 1.41 1.44 2bn6A20 ILE 674 H 0.00 0.37 0.13 -0.55 8.25 8.21 2bn6A20 ILE 674 HA 0.05 0.04 0.43 -0.75 4.18 3.95 2bn6A20 ILE 674 HB 0.11 -0.04 0.09 -0.04 1.89 2.01 2bn6A20 ILE 674 HG12 0.63 -0.00 -0.09 -0.04 1.49 1.98 2bn6A20 ILE 674 HG13 0.24 0.18 0.02 -0.04 1.21 1.61 2bn6A20 ILE 674 HG23 0.11 0.02 0.06 -0.04 0.93 1.08 2bn6A20 ILE 674 HD13 0.28 0.02 -0.39 -0.04 0.88 0.74 2bn6A20 GLU 675 H 0.07 0.63 -0.34 -0.55 8.60 8.41 2bn6A20 GLU 675 HA 0.05 0.30 0.46 -0.75 4.29 4.34 2bn6A20 GLU 675 HB2 0.03 -0.11 -0.01 -0.04 2.09 1.96 2bn6A20 GLU 675 HB3 0.08 0.04 0.07 -0.04 1.99 2.15 2bn6A20 GLU 675 HG2 0.03 -0.07 -0.08 -0.04 2.34 2.17 2bn6A20 GLU 675 HG3 0.02 0.02 -0.02 -0.04 2.34 2.31 2bn6A20 LYS 676 H 0.01 0.39 -0.49 -0.55 8.42 7.78 2bn6A20 LYS 676 HA -0.01 0.01 0.35 -0.75 4.32 3.92 2bn6A20 LYS 676 HB2 -0.00 0.20 0.27 -0.04 1.87 2.30 2bn6A20 LYS 676 HB3 0.00 -0.00 0.04 -0.04 1.79 1.79 2bn6A20 LYS 676 HG2 -0.00 -0.07 0.14 -0.04 1.46 1.48 2bn6A20 LYS 676 HG3 -0.00 0.02 0.10 -0.04 1.46 1.54 2bn6A20 LYS 676 HD2 0.00 -0.02 0.03 -0.04 1.69 1.66 2bn6A20 LYS 676 HD3 0.00 0.03 0.04 -0.04 1.68 1.70 2bn6A20 LYS 676 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.89 2bn6A20 LYS 676 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 2bn6A20 THR 677 H -0.00 0.37 -0.70 -0.55 8.28 7.40 2bn6A20 THR 677 HA 0.03 0.10 0.52 -0.75 4.39 4.29 2bn6A20 THR 677 HB 0.08 -0.11 0.02 -0.04 4.32 4.27 2bn6A20 THR 677 HG23 0.12 -0.00 0.06 -0.04 1.22 1.36 2bn6A20 LEU 678 H -0.15 0.75 -0.25 -0.55 8.37 8.18 2bn6A20 LEU 678 HA -1.09 -0.27 0.60 -0.75 4.35 2.84 2bn6A20 LEU 678 HB2 -0.24 -0.23 0.07 -0.04 1.64 1.21 2bn6A20 LEU 678 HB3 -0.17 -0.07 -0.17 -0.04 1.64 1.20 2bn6A20 LEU 678 HG -0.09 0.17 -0.12 -0.04 1.64 1.56 2bn6A20 LEU 678 HD13 -0.07 -0.02 -0.21 -0.04 0.93 0.59 2bn6A20 LEU 678 HD23 -0.02 -0.02 -0.14 -0.04 0.89 0.67 2bn6A20 LYS 679 H -0.11 0.31 -0.47 -0.55 8.42 7.60 2bn6A20 LYS 679 HA -0.04 0.02 0.27 -0.75 4.32 3.82 2bn6A20 LYS 679 HB2 -0.00 -0.02 -0.01 -0.04 1.87 1.80 2bn6A20 LYS 679 HB3 -0.02 0.06 0.12 -0.04 1.79 1.91 2bn6A20 LYS 679 HG2 -0.00 0.14 0.04 -0.04 1.46 1.60 2bn6A20 LYS 679 HG3 0.03 -0.10 -0.29 -0.04 1.46 1.06 2bn6A20 LYS 679 HD2 0.01 -0.04 -0.03 -0.04 1.69 1.59 2bn6A20 LYS 679 HD3 0.01 0.09 0.04 -0.04 1.68 1.79 2bn6A20 LYS 679 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.98 2bn6A20 LYS 679 HE3 0.04 -0.08 -0.07 -0.04 2.99 2.84 2bn6A20 ASN 680 H -0.01 0.12 -0.70 -0.55 8.53 7.39 2bn6A20 ASN 680 HA 0.26 -0.04 0.34 -0.75 4.76 4.57 2bn6A20 ASN 680 HB2 0.25 -0.09 0.05 -0.04 2.88 3.05 2bn6A20 ASN 680 HB3 0.08 0.17 0.09 -0.04 2.79 3.09 2bn6A20 ASN 680 HD21 0.35 -0.11 0.06 -0.04 7.03 7.29 2bn6A20 ASN 680 HD22 0.11 0.05 0.01 -0.04 7.74 7.87 2bn6A20 LYS 681 H 0.10 0.12 0.06 -0.55 8.42 8.15 2bn6A20 LYS 681 HA 0.04 0.23 0.95 -0.75 4.32 4.78 2bn6A20 LYS 681 HB2 0.04 -0.04 0.02 -0.04 1.87 1.85 2bn6A20 LYS 681 HB3 0.03 -0.03 -0.06 -0.04 1.79 1.69 2bn6A20 LYS 681 HG2 0.02 -0.03 -0.06 -0.04 1.46 1.35 2bn6A20 LYS 681 HG3 0.02 0.01 -0.00 -0.04 1.46 1.45 2bn6A20 LYS 681 HD2 0.03 0.05 -0.93 -0.04 1.69 0.80 2bn6A20 LYS 681 HD3 0.02 -0.06 -0.20 -0.04 1.68 1.41 2bn6A20 LYS 681 HE2 0.01 -0.03 -0.06 -0.04 2.99 2.87 2bn6A20 LYS 681 HE3 0.01 -0.08 -0.04 -0.04 2.99 2.85 2bn6A20 GLN 682 H 0.03 0.26 0.03 -0.55 8.47 8.25 2bn6A20 GLN 682 HA 0.02 -0.02 0.48 -0.75 4.36 4.08 2bn6A20 GLN 682 HB2 0.03 0.14 -0.20 -0.04 2.15 2.08 2bn6A20 GLN 682 HB3 0.02 0.01 -0.03 -0.04 2.02 1.99 2bn6A20 GLN 682 HG2 0.01 -0.08 0.03 -0.04 2.40 2.32 2bn6A20 GLN 682 HG3 0.01 -0.01 0.01 -0.04 2.39 2.36 2bn6A20 GLN 682 HE21 0.01 -0.03 -0.04 -0.04 6.97 6.87 2bn6A20 GLN 682 HE22 0.01 0.01 -0.05 -0.04 7.69 7.62 2bn6A20 ASN 683 H 0.01 0.10 0.03 -0.55 8.53 8.13 2bn6A20 ASN 683 HA 0.01 0.29 0.78 -0.75 4.76 5.09 2bn6A20 ASN 683 HB2 0.01 -0.03 -0.03 -0.04 2.88 2.79 2bn6A20 ASN 683 HB3 0.01 0.02 0.07 -0.04 2.79 2.85 2bn6A20 ASN 683 HD21 0.01 -0.01 0.01 -0.04 7.03 7.00 2bn6A20 ASN 683 HD22 0.01 0.01 0.01 -0.04 7.74 7.74