============================================================================= 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 10.321 -0.451 4.796 -99.200 -91.000 TRP 8 1.040 2.999 -6.749 1.835 -99.200 -91.000 TRP6 8 1.020 5.258 -7.151 1.314 -99.200 -91.000 TYR 11 0.840 -0.538 -6.478 -2.166 -99.200 -91.000 TYR 12 0.840 -2.457 -3.985 0.378 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bn6A8 GLY 651 HA2 0.04 -0.04 0.14 -0.51 4.01 3.64 2bn6A8 GLY 651 HA3 0.03 0.00 0.21 -0.51 4.01 3.74 2bn6A8 ALA 652 H 0.08 0.08 -0.01 -0.55 8.40 8.00 2bn6A8 ALA 652 HA 0.09 0.17 0.60 -0.75 4.34 4.45 2bn6A8 ALA 652 HB3 0.21 -0.03 -0.10 -0.04 1.41 1.44 2bn6A8 ASP 653 H 0.14 0.11 0.09 -0.55 8.40 8.20 2bn6A8 ASP 653 HA -0.06 -0.08 0.41 -0.75 4.63 4.15 2bn6A8 ASP 653 HB2 0.08 0.30 0.13 -0.04 2.71 3.19 2bn6A8 ASP 653 HB3 0.05 -0.10 0.05 -0.04 2.70 2.66 2bn6A8 TYR 654 H -0.51 0.03 0.13 -0.55 8.29 7.39 2bn6A8 TYR 654 HA 0.09 0.32 0.95 -0.75 4.56 5.16 2bn6A8 TYR 654 HB2 -0.15 0.05 -0.03 -0.04 3.06 2.88 2bn6A8 TYR 654 HB3 -0.04 0.15 -0.09 -0.04 2.98 2.96 2bn6A8 TYR 654 HD2 -0.04 0.01 -0.21 -0.04 7.15 6.87 2bn6A8 TYR 654 HE2 -0.01 0.14 -0.03 -0.04 6.85 6.91 2bn6A8 SER 655 H -0.88 0.18 0.13 -0.55 8.46 7.35 2bn6A8 SER 655 HA 0.01 0.15 0.64 -0.75 4.49 4.53 2bn6A8 SER 655 HB2 -0.08 0.06 0.27 -0.04 3.95 4.16 2bn6A8 SER 655 HB3 0.00 0.06 0.16 -0.04 3.93 4.12 2bn6A8 ALA 656 H 0.02 -0.06 -0.90 -0.55 8.40 6.91 2bn6A8 ALA 656 HA 0.05 0.30 0.85 -0.75 4.34 4.78 2bn6A8 ALA 656 HB3 -0.02 0.03 -0.04 -0.04 1.41 1.34 2bn6A8 GLN 657 H 0.25 0.07 -0.15 -0.55 8.47 8.09 2bn6A8 GLN 657 HA 0.05 0.14 0.41 -0.75 4.36 4.20 2bn6A8 GLN 657 HB2 0.33 0.06 0.06 -0.04 2.15 2.57 2bn6A8 GLN 657 HB3 0.07 0.06 -0.02 -0.04 2.02 2.09 2bn6A8 GLN 657 HG2 -0.15 -0.03 0.08 -0.04 2.40 2.26 2bn6A8 GLN 657 HG3 0.02 0.02 0.02 -0.04 2.39 2.41 2bn6A8 GLN 657 HE21 -0.02 -0.02 0.01 -0.04 6.97 6.91 2bn6A8 GLN 657 HE22 -0.01 0.02 0.02 -0.04 7.69 7.68 2bn6A8 TRP 658 H 0.65 0.12 -0.35 -0.55 7.97 7.85 2bn6A8 TRP 658 HA 0.07 0.19 0.69 -0.75 4.62 4.82 2bn6A8 TRP 658 HB2 0.08 0.02 0.03 -0.04 3.23 3.33 2bn6A8 TRP 658 HB3 0.14 0.02 -0.05 -0.04 3.23 3.29 2bn6A8 TRP 658 HD1 0.14 -0.01 -0.01 -0.04 7.22 7.31 2bn6A8 TRP 658 HE1 -0.03 0.02 -0.02 -0.04 10.20 10.13 2bn6A8 TRP 658 HE3 -0.01 -0.20 0.04 -0.04 7.59 7.38 2bn6A8 TRP 658 HZ2 -0.05 0.01 -0.01 -0.04 7.44 7.35 2bn6A8 TRP 658 HZ3 -0.00 0.03 0.06 -0.04 7.13 7.18 2bn6A8 TRP 658 HH2 -0.03 0.03 0.01 -0.04 7.19 7.16 2bn6A8 ALA 659 H 0.28 0.01 -0.54 -0.55 8.40 7.59 2bn6A8 ALA 659 HA 0.32 0.06 0.47 -0.75 4.34 4.44 2bn6A8 ALA 659 HB3 0.13 0.15 0.01 -0.04 1.41 1.66 2bn6A8 GLU 660 H 0.12 0.10 -0.71 -0.55 8.60 7.57 2bn6A8 GLU 660 HA 0.04 0.18 0.76 -0.75 4.29 4.51 2bn6A8 GLU 660 HB2 0.02 -0.02 0.02 -0.04 2.09 2.07 2bn6A8 GLU 660 HB3 0.04 0.16 0.03 -0.04 1.99 2.18 2bn6A8 GLU 660 HG2 0.01 -0.07 0.04 -0.04 2.34 2.27 2bn6A8 GLU 660 HG3 0.04 0.03 0.06 -0.04 2.34 2.42 2bn6A8 TYR 661 H 0.18 0.26 -0.17 -0.55 8.29 8.01 2bn6A8 TYR 661 HA -0.09 0.15 0.54 -0.75 4.56 4.41 2bn6A8 TYR 661 HB2 -0.18 0.00 0.10 -0.04 3.06 2.94 2bn6A8 TYR 661 HB3 -0.26 0.11 0.12 -0.04 2.98 2.90 2bn6A8 TYR 661 HD2 -0.33 -0.05 0.07 -0.04 7.15 6.79 2bn6A8 TYR 661 HE2 -0.50 -0.07 0.05 -0.04 6.85 6.30 2bn6A8 TYR 662 H -0.31 0.22 -0.52 -0.55 8.29 7.13 2bn6A8 TYR 662 HA -0.48 0.10 0.38 -0.75 4.56 3.81 2bn6A8 TYR 662 HB2 -0.14 0.07 -0.09 -0.04 3.06 2.86 2bn6A8 TYR 662 HB3 -0.15 0.11 -0.38 -0.04 2.98 2.52 2bn6A8 TYR 662 HD2 -0.26 -0.07 -0.10 -0.04 7.15 6.67 2bn6A8 TYR 662 HE2 0.10 -0.03 -0.10 -0.04 6.85 6.79 2bn6A8 ARG 663 H 0.01 0.27 -0.61 -0.55 8.46 7.58 2bn6A8 ARG 663 HA 0.01 -0.05 0.37 -0.75 4.34 3.92 2bn6A8 ARG 663 HB2 0.01 0.14 -0.02 -0.04 1.90 2.00 2bn6A8 ARG 663 HB3 0.01 -0.02 0.12 -0.04 1.80 1.87 2bn6A8 ARG 663 HG2 0.04 0.08 0.10 -0.04 1.67 1.84 2bn6A8 ARG 663 HG3 0.03 -0.01 0.10 -0.04 1.67 1.74 2bn6A8 ARG 663 HD2 0.03 -0.18 0.00 -0.04 3.22 3.03 2bn6A8 ARG 663 HD3 0.06 0.08 0.01 -0.04 3.22 3.34 2bn6A8 SER 664 H -0.02 0.14 -0.85 -0.55 8.46 7.18 2bn6A8 SER 664 HA -0.00 0.23 0.96 -0.75 4.49 4.92 2bn6A8 SER 664 HB2 0.00 0.03 -0.07 -0.04 3.95 3.87 2bn6A8 SER 664 HB3 0.01 0.07 0.01 -0.04 3.93 3.97 2bn6A8 VAL 665 H -0.03 0.21 -0.05 -0.55 8.24 7.82 2bn6A8 VAL 665 HA 0.01 0.21 0.72 -0.75 4.13 4.32 2bn6A8 VAL 665 HB 0.03 0.00 0.19 -0.04 2.12 2.30 2bn6A8 VAL 665 HG13 0.05 0.05 0.01 -0.04 0.97 1.05 2bn6A8 VAL 665 HG23 -0.08 -0.01 -0.00 -0.04 0.95 0.81 2bn6A8 GLY 666 H -0.01 0.21 -0.83 -0.55 8.43 7.25 2bn6A8 GLY 666 HA2 -0.01 0.10 0.35 -0.51 4.01 3.93 2bn6A8 GLY 666 HA3 -0.01 0.01 0.24 -0.51 4.01 3.74 2bn6A8 LYS 667 H -0.02 0.41 -0.32 -0.55 8.42 7.94 2bn6A8 LYS 667 HA -0.10 0.17 0.92 -0.75 4.32 4.57 2bn6A8 LYS 667 HB2 -0.01 0.18 -0.09 -0.04 1.87 1.91 2bn6A8 LYS 667 HB3 -0.08 -0.12 0.07 -0.04 1.79 1.61 2bn6A8 LYS 667 HG2 -0.75 -0.00 0.02 -0.04 1.46 0.69 2bn6A8 LYS 667 HG3 -0.32 -0.19 0.15 -0.04 1.46 1.06 2bn6A8 LYS 667 HD2 -0.11 -0.02 0.04 -0.04 1.69 1.57 2bn6A8 LYS 667 HD3 -0.05 0.18 -0.07 -0.04 1.68 1.70 2bn6A8 LYS 667 HE2 -0.09 -0.05 -0.00 -0.04 2.99 2.81 2bn6A8 LYS 667 HE3 -0.04 -0.01 0.01 -0.04 2.99 2.91 2bn6A8 ILE 668 H -0.02 0.15 -0.16 -0.55 8.25 7.67 2bn6A8 ILE 668 HA 0.02 0.03 0.03 -0.75 4.18 3.51 2bn6A8 ILE 668 HB -0.00 0.07 0.10 -0.04 1.89 2.03 2bn6A8 ILE 668 HG12 -0.00 -0.00 -0.24 -0.04 1.49 1.20 2bn6A8 ILE 668 HG13 0.01 0.01 0.04 -0.04 1.21 1.23 2bn6A8 ILE 668 HG23 -0.01 -0.04 -0.06 -0.04 0.93 0.77 2bn6A8 ILE 668 HD13 -0.00 0.02 -0.01 -0.04 0.88 0.84 2bn6A8 GLU 669 H -0.05 0.09 -0.58 -0.55 8.60 7.51 2bn6A8 GLU 669 HA -0.03 0.14 0.46 -0.75 4.29 4.11 2bn6A8 GLU 669 HB2 -0.03 0.04 0.04 -0.04 2.09 2.09 2bn6A8 GLU 669 HB3 -0.06 -0.04 0.09 -0.04 1.99 1.94 2bn6A8 GLU 669 HG2 -0.03 -0.01 -0.03 -0.04 2.34 2.23 2bn6A8 GLU 669 HG3 -0.03 0.04 -0.01 -0.04 2.34 2.30 2bn6A8 GLU 670 H -0.14 0.14 -0.02 -0.55 8.60 8.03 2bn6A8 GLU 670 HA -0.11 0.04 0.40 -0.75 4.29 3.86 2bn6A8 GLU 670 HB2 -0.49 0.09 0.07 -0.04 2.09 1.71 2bn6A8 GLU 670 HB3 -0.27 -0.01 0.10 -0.04 1.99 1.77 2bn6A8 GLU 670 HG2 -0.11 0.00 0.06 -0.04 2.34 2.25 2bn6A8 GLU 670 HG3 -0.15 -0.03 0.12 -0.04 2.34 2.24 2bn6A8 ALA 671 H -0.13 0.46 -0.67 -0.55 8.40 7.52 2bn6A8 ALA 671 HA 0.18 -0.03 0.31 -0.75 4.34 4.04 2bn6A8 ALA 671 HB3 0.13 0.04 -0.05 -0.04 1.41 1.50 2bn6A8 GLU 672 H -0.02 0.56 -0.38 -0.55 8.60 8.22 2bn6A8 GLU 672 HA 0.02 0.03 0.37 -0.75 4.29 3.95 2bn6A8 GLU 672 HB2 -0.02 0.18 0.21 -0.04 2.09 2.42 2bn6A8 GLU 672 HB3 -0.00 -0.05 0.01 -0.04 1.99 1.91 2bn6A8 GLU 672 HG2 0.00 -0.05 0.07 -0.04 2.34 2.32 2bn6A8 GLU 672 HG3 -0.00 0.14 0.17 -0.04 2.34 2.61 2bn6A8 ALA 673 H -0.01 0.27 -0.20 -0.55 8.40 7.91 2bn6A8 ALA 673 HA 0.01 0.06 0.40 -0.75 4.34 4.06 2bn6A8 ALA 673 HB3 -0.00 0.01 0.13 -0.04 1.41 1.51 2bn6A8 ILE 674 H 0.06 0.34 -0.02 -0.55 8.25 8.08 2bn6A8 ILE 674 HA 0.08 -0.01 0.38 -0.75 4.18 3.87 2bn6A8 ILE 674 HB 0.25 -0.03 0.06 -0.04 1.89 2.12 2bn6A8 ILE 674 HG12 0.44 -0.06 -0.47 -0.04 1.49 1.35 2bn6A8 ILE 674 HG13 0.20 0.26 -0.48 -0.04 1.21 1.15 2bn6A8 ILE 674 HG23 0.28 0.02 0.03 -0.04 0.93 1.22 2bn6A8 ILE 674 HD13 0.21 -0.14 -0.05 -0.04 0.88 0.87 2bn6A8 GLU 675 H 0.07 0.50 -0.63 -0.55 8.60 7.99 2bn6A8 GLU 675 HA 0.04 0.10 0.61 -0.75 4.29 4.29 2bn6A8 GLU 675 HB2 0.04 0.17 0.21 -0.04 2.09 2.46 2bn6A8 GLU 675 HB3 0.02 -0.06 0.03 -0.04 1.99 1.94 2bn6A8 GLU 675 HG2 0.05 -0.07 0.10 -0.04 2.34 2.38 2bn6A8 GLU 675 HG3 0.06 0.02 -0.04 -0.04 2.34 2.33 2bn6A8 LYS 676 H 0.02 0.71 -0.08 -0.55 8.42 8.52 2bn6A8 LYS 676 HA 0.01 0.06 0.62 -0.75 4.32 4.26 2bn6A8 LYS 676 HB2 0.01 0.21 0.25 -0.04 1.87 2.30 2bn6A8 LYS 676 HB3 0.01 -0.07 0.11 -0.04 1.79 1.80 2bn6A8 LYS 676 HG2 0.01 -0.03 0.03 -0.04 1.46 1.43 2bn6A8 LYS 676 HG3 0.01 0.09 0.06 -0.04 1.46 1.58 2bn6A8 LYS 676 HD2 0.01 -0.02 0.03 -0.04 1.69 1.67 2bn6A8 LYS 676 HD3 0.01 -0.02 0.03 -0.04 1.68 1.66 2bn6A8 LYS 676 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 2bn6A8 LYS 676 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95 2bn6A8 THR 677 H 0.02 0.35 -0.34 -0.55 8.28 7.76 2bn6A8 THR 677 HA 0.05 0.13 0.55 -0.75 4.39 4.36 2bn6A8 THR 677 HB 0.08 -0.10 0.02 -0.04 4.32 4.28 2bn6A8 THR 677 HG23 0.03 0.00 0.03 -0.04 1.22 1.24 2bn6A8 LEU 678 H -0.04 0.36 -0.32 -0.55 8.37 7.82 2bn6A8 LEU 678 HA -0.52 -0.20 0.37 -0.75 4.35 3.24 2bn6A8 LEU 678 HB2 -0.11 0.15 0.07 -0.04 1.64 1.71 2bn6A8 LEU 678 HB3 -0.07 0.16 0.01 -0.04 1.64 1.69 2bn6A8 LEU 678 HG -0.16 0.06 -0.01 -0.04 1.64 1.49 2bn6A8 LEU 678 HD13 -0.48 -0.06 -0.03 -0.04 0.93 0.32 2bn6A8 LEU 678 HD23 -0.06 0.03 -0.02 -0.04 0.89 0.79 2bn6A8 LYS 679 H 0.00 0.24 -0.72 -0.55 8.42 7.39 2bn6A8 LYS 679 HA 0.03 0.11 0.41 -0.75 4.32 4.11 2bn6A8 LYS 679 HB2 0.01 -0.03 0.09 -0.04 1.87 1.90 2bn6A8 LYS 679 HB3 0.03 0.13 0.02 -0.04 1.79 1.92 2bn6A8 LYS 679 HG2 0.03 0.00 0.06 -0.04 1.46 1.50 2bn6A8 LYS 679 HG3 0.02 -0.03 0.07 -0.04 1.46 1.48 2bn6A8 LYS 679 HD2 0.01 -0.03 0.02 -0.04 1.69 1.65 2bn6A8 LYS 679 HD3 0.01 0.04 0.02 -0.04 1.68 1.71 2bn6A8 LYS 679 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 2bn6A8 LYS 679 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.95 2bn6A8 ASN 680 H 0.14 0.66 -0.52 -0.55 8.53 8.27 2bn6A8 ASN 680 HA 0.07 -0.03 0.33 -0.75 4.76 4.38 2bn6A8 ASN 680 HB2 0.46 0.24 0.17 -0.04 2.88 3.71 2bn6A8 ASN 680 HB3 0.06 -0.07 -0.06 -0.04 2.79 2.67 2bn6A8 ASN 680 HD21 0.16 -0.04 0.04 -0.04 7.03 7.15 2bn6A8 ASN 680 HD22 0.02 -0.05 0.04 -0.04 7.74 7.71 2bn6A8 LYS 681 H 0.21 0.27 -0.52 -0.55 8.42 7.82 2bn6A8 LYS 681 HA 0.05 0.15 0.83 -0.75 4.32 4.60 2bn6A8 LYS 681 HB2 0.10 -0.07 -0.18 -0.04 1.87 1.67 2bn6A8 LYS 681 HB3 0.16 0.02 -0.11 -0.04 1.79 1.82 2bn6A8 LYS 681 HG2 0.03 -0.10 0.18 -0.04 1.46 1.53 2bn6A8 LYS 681 HG3 0.00 -0.01 0.01 -0.04 1.46 1.43 2bn6A8 LYS 681 HD2 0.06 0.23 -0.01 -0.04 1.69 1.93 2bn6A8 LYS 681 HD3 0.03 -0.03 0.04 -0.04 1.68 1.68 2bn6A8 LYS 681 HE2 0.09 -0.08 -0.08 -0.04 2.99 2.87 2bn6A8 LYS 681 HE3 0.04 0.03 -0.06 -0.04 2.99 2.96 2bn6A8 GLN 682 H 0.04 0.09 0.13 -0.55 8.47 8.19 2bn6A8 GLN 682 HA 0.03 0.14 0.62 -0.75 4.36 4.40 2bn6A8 GLN 682 HB2 0.02 0.00 0.04 -0.04 2.15 2.17 2bn6A8 GLN 682 HB3 0.02 0.03 0.09 -0.04 2.02 2.12 2bn6A8 GLN 682 HG2 0.02 0.01 0.09 -0.04 2.40 2.48 2bn6A8 GLN 682 HG3 0.03 -0.02 0.11 -0.04 2.39 2.47 2bn6A8 GLN 682 HE21 0.01 0.02 0.01 -0.04 6.97 6.96 2bn6A8 GLN 682 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 2bn6A8 ASN 683 H 0.02 0.24 0.09 -0.55 8.53 8.34 2bn6A8 ASN 683 HA 0.03 0.23 0.64 -0.75 4.76 4.90 2bn6A8 ASN 683 HB2 0.02 0.08 -0.22 -0.04 2.88 2.72 2bn6A8 ASN 683 HB3 0.01 0.00 0.04 -0.04 2.79 2.81 2bn6A8 ASN 683 HD21 0.01 0.00 -0.05 -0.04 7.03 6.95 2bn6A8 ASN 683 HD22 0.02 -0.03 0.01 -0.04 7.74 7.69