============================================================================= 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 4.330 -1.201 6.757 -99.200 -91.000 TRP 8 1.040 4.752 -1.917 3.001 -99.200 -91.000 TRP6 8 1.020 6.942 -1.441 2.265 -99.200 -91.000 TYR 11 0.840 5.886 -0.531 -3.096 -99.200 -91.000 TYR 12 0.840 -0.318 -2.842 -1.147 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bn5A25 GLY 651 HA2 -0.07 0.01 0.18 -0.51 4.01 3.61 2bn5A25 GLY 651 HA3 -0.08 -0.08 0.17 -0.51 4.01 3.51 2bn5A25 ALA 652 H -0.15 0.10 -0.02 -0.55 8.40 7.78 2bn5A25 ALA 652 HA -0.28 0.12 0.48 -0.75 4.34 3.91 2bn5A25 ALA 652 HB3 -0.59 -0.02 -0.11 -0.04 1.41 0.65 2bn5A25 ASP 653 H -0.26 0.14 0.12 -0.55 8.40 7.85 2bn5A25 ASP 653 HA -0.05 0.00 0.45 -0.75 4.63 4.28 2bn5A25 ASP 653 HB2 -0.08 -0.03 -0.13 -0.04 2.71 2.42 2bn5A25 ASP 653 HB3 -0.08 0.09 0.29 -0.04 2.70 2.96 2bn5A25 TYR 654 H 0.29 -0.00 0.10 -0.55 8.29 8.12 2bn5A25 TYR 654 HA -0.21 0.23 0.77 -0.75 4.56 4.60 2bn5A25 TYR 654 HB2 -1.25 -0.04 0.03 -0.04 3.06 1.76 2bn5A25 TYR 654 HB3 -0.70 0.21 -0.20 -0.04 2.98 2.24 2bn5A25 TYR 654 HD2 -0.90 -0.10 -0.01 -0.04 7.15 6.10 2bn5A25 TYR 654 HE2 -0.04 0.04 -0.04 -0.04 6.85 6.77 2bn5A25 SER 655 H 0.28 0.05 0.07 -0.55 8.46 8.31 2bn5A25 SER 655 HA 0.12 0.07 0.26 -0.75 4.49 4.18 2bn5A25 SER 655 HB2 0.12 0.15 0.12 -0.04 3.95 4.30 2bn5A25 SER 655 HB3 0.11 -0.01 -0.00 -0.04 3.93 3.99 2bn5A25 ALA 656 H 0.09 0.07 -0.63 -0.55 8.40 7.39 2bn5A25 ALA 656 HA 0.05 0.13 0.43 -0.75 4.34 4.20 2bn5A25 ALA 656 HB3 0.04 0.05 0.03 -0.04 1.41 1.48 2bn5A25 GLN 657 H 0.10 0.16 0.02 -0.55 8.47 8.21 2bn5A25 GLN 657 HA -0.03 0.09 0.45 -0.75 4.36 4.11 2bn5A25 GLN 657 HB2 0.12 0.00 0.14 -0.04 2.15 2.37 2bn5A25 GLN 657 HB3 0.46 0.06 0.01 -0.04 2.02 2.51 2bn5A25 GLN 657 HG2 0.28 0.03 0.02 -0.04 2.40 2.70 2bn5A25 GLN 657 HG3 -0.04 -0.02 0.11 -0.04 2.39 2.40 2bn5A25 GLN 657 HE21 0.10 0.01 0.01 -0.04 6.97 7.06 2bn5A25 GLN 657 HE22 0.04 0.01 0.00 -0.04 7.69 7.70 2bn5A25 TRP 658 H 0.35 0.62 -0.41 -0.55 7.97 7.99 2bn5A25 TRP 658 HA 0.10 0.14 0.62 -0.75 4.62 4.72 2bn5A25 TRP 658 HB2 -0.24 0.11 -0.35 -0.04 3.23 2.71 2bn5A25 TRP 658 HB3 -0.11 -0.03 -0.13 -0.04 3.23 2.93 2bn5A25 TRP 658 HD1 -0.56 -0.01 -0.07 -0.04 7.22 6.54 2bn5A25 TRP 658 HE1 0.03 0.03 -0.05 -0.04 10.20 10.16 2bn5A25 TRP 658 HE3 0.10 -0.21 -0.76 -0.04 7.59 6.68 2bn5A25 TRP 658 HZ2 0.13 0.02 -0.04 -0.04 7.44 7.51 2bn5A25 TRP 658 HZ3 0.21 0.01 -0.08 -0.04 7.13 7.22 2bn5A25 TRP 658 HH2 0.12 0.02 -0.04 -0.04 7.19 7.25 2bn5A25 ALA 659 H 0.15 0.44 -0.26 -0.55 8.40 8.19 2bn5A25 ALA 659 HA 0.34 0.04 0.71 -0.75 4.34 4.67 2bn5A25 ALA 659 HB3 0.11 0.02 0.12 -0.04 1.41 1.61 2bn5A25 GLU 660 H -0.06 0.40 -0.20 -0.55 8.60 8.19 2bn5A25 GLU 660 HA -0.09 0.04 0.29 -0.75 4.29 3.77 2bn5A25 GLU 660 HB2 -0.21 0.09 0.17 -0.04 2.09 2.09 2bn5A25 GLU 660 HB3 -0.47 0.05 -0.10 -0.04 1.99 1.42 2bn5A25 GLU 660 HG2 -0.13 -0.00 -0.00 -0.04 2.34 2.16 2bn5A25 GLU 660 HG3 -0.08 -0.01 0.02 -0.04 2.34 2.23 2bn5A25 TYR 661 H -0.40 0.19 -0.71 -0.55 8.29 6.82 2bn5A25 TYR 661 HA -0.23 0.13 0.35 -0.75 4.56 4.06 2bn5A25 TYR 661 HB2 -0.95 0.13 0.08 -0.04 3.06 2.28 2bn5A25 TYR 661 HB3 -0.60 -0.00 -0.04 -0.04 2.98 2.30 2bn5A25 TYR 661 HD2 -0.53 -0.03 0.05 -0.04 7.15 6.60 2bn5A25 TYR 661 HE2 -0.45 -0.04 -0.05 -0.04 6.85 6.27 2bn5A25 TYR 662 H -0.56 0.34 -0.09 -0.55 8.29 7.42 2bn5A25 TYR 662 HA 0.00 -0.00 0.24 -0.75 4.56 4.04 2bn5A25 TYR 662 HB2 0.01 0.04 0.09 -0.04 3.06 3.16 2bn5A25 TYR 662 HB3 -0.00 0.03 -0.00 -0.04 2.98 2.97 2bn5A25 TYR 662 HD2 -0.00 -0.05 0.03 -0.04 7.15 7.09 2bn5A25 TYR 662 HE2 -0.06 -0.04 -0.04 -0.04 6.85 6.68 2bn5A25 ARG 663 H 0.01 0.43 -0.85 -0.55 8.46 7.50 2bn5A25 ARG 663 HA 0.05 -0.08 0.64 -0.75 4.34 4.19 2bn5A25 ARG 663 HB2 0.00 0.22 -0.02 -0.04 1.90 2.06 2bn5A25 ARG 663 HB3 -0.00 0.01 0.04 -0.04 1.80 1.81 2bn5A25 ARG 663 HG2 0.02 -0.01 0.02 -0.04 1.67 1.65 2bn5A25 ARG 663 HG3 0.04 -0.09 0.05 -0.04 1.67 1.62 2bn5A25 ARG 663 HD2 0.05 -0.07 -0.21 -0.04 3.22 2.96 2bn5A25 ARG 663 HD3 0.04 0.08 -0.30 -0.04 3.22 3.00 2bn5A25 SER 664 H 0.00 0.45 -0.38 -0.55 8.46 7.99 2bn5A25 SER 664 HA 0.00 0.01 0.48 -0.75 4.49 4.23 2bn5A25 SER 664 HB2 -0.01 0.09 0.02 -0.04 3.95 4.00 2bn5A25 SER 664 HB3 -0.03 0.16 -0.02 -0.04 3.93 3.99 2bn5A25 VAL 665 H 0.02 -0.05 0.15 -0.55 8.24 7.81 2bn5A25 VAL 665 HA -0.01 0.24 0.95 -0.75 4.13 4.56 2bn5A25 VAL 665 HB -0.05 -0.01 0.07 -0.04 2.12 2.10 2bn5A25 VAL 665 HG13 -0.01 -0.08 -0.15 -0.04 0.97 0.69 2bn5A25 VAL 665 HG23 -0.03 -0.10 -0.41 -0.04 0.95 0.37 2bn5A25 GLY 666 H 0.03 -0.11 0.03 -0.55 8.43 7.83 2bn5A25 GLY 666 HA2 0.02 0.29 0.99 -0.51 4.01 4.80 2bn5A25 GLY 666 HA3 0.02 0.00 0.27 -0.51 4.01 3.79 2bn5A25 LYS 667 H 0.05 0.03 0.20 -0.55 8.42 8.15 2bn5A25 LYS 667 HA 0.03 0.03 0.37 -0.75 4.32 3.99 2bn5A25 LYS 667 HB2 0.03 -0.16 0.25 -0.04 1.87 1.94 2bn5A25 LYS 667 HB3 0.03 0.24 0.39 -0.04 1.79 2.41 2bn5A25 LYS 667 HG2 0.16 -0.18 -0.57 -0.04 1.46 0.82 2bn5A25 LYS 667 HG3 0.26 -0.07 -0.07 -0.04 1.46 1.54 2bn5A25 LYS 667 HD2 0.17 -0.04 -0.11 -0.04 1.69 1.67 2bn5A25 LYS 667 HD3 0.05 0.09 -0.03 -0.04 1.68 1.75 2bn5A25 LYS 667 HE2 0.08 -0.30 -0.78 -0.04 2.99 1.95 2bn5A25 LYS 667 HE3 0.09 -0.02 -0.22 -0.04 2.99 2.80 2bn5A25 ILE 668 H 0.04 0.07 0.24 -0.55 8.25 8.05 2bn5A25 ILE 668 HA 0.06 0.15 0.41 -0.75 4.18 4.05 2bn5A25 ILE 668 HB 0.02 -0.07 0.20 -0.04 1.89 2.00 2bn5A25 ILE 668 HG12 0.02 0.06 0.09 -0.04 1.49 1.62 2bn5A25 ILE 668 HG13 0.02 0.04 0.24 -0.04 1.21 1.48 2bn5A25 ILE 668 HG23 0.02 0.01 -0.08 -0.04 0.93 0.84 2bn5A25 ILE 668 HD13 0.03 0.08 -0.11 -0.04 0.88 0.83 2bn5A25 GLU 669 H 0.02 0.11 -0.09 -0.55 8.60 8.09 2bn5A25 GLU 669 HA 0.01 0.10 0.36 -0.75 4.29 4.01 2bn5A25 GLU 669 HB2 0.01 -0.02 0.11 -0.04 2.09 2.15 2bn5A25 GLU 669 HB3 0.00 0.05 -0.02 -0.04 1.99 1.99 2bn5A25 GLU 669 HG2 0.01 0.01 0.07 -0.04 2.34 2.38 2bn5A25 GLU 669 HG3 0.00 0.03 0.02 -0.04 2.34 2.36 2bn5A25 GLU 670 H 0.01 0.09 -0.40 -0.55 8.60 7.76 2bn5A25 GLU 670 HA -0.03 0.10 0.54 -0.75 4.29 4.15 2bn5A25 GLU 670 HB2 -0.07 0.13 0.08 -0.04 2.09 2.19 2bn5A25 GLU 670 HB3 -0.10 -0.00 0.11 -0.04 1.99 1.95 2bn5A25 GLU 670 HG2 -0.02 -0.02 -0.01 -0.04 2.34 2.24 2bn5A25 GLU 670 HG3 -0.01 -0.07 0.08 -0.04 2.34 2.30 2bn5A25 ALA 671 H 0.05 0.44 -0.20 -0.55 8.40 8.14 2bn5A25 ALA 671 HA 0.14 -0.03 0.45 -0.75 4.34 4.14 2bn5A25 ALA 671 HB3 0.13 0.09 -0.15 -0.04 1.41 1.43 2bn5A25 GLU 672 H 0.03 0.54 -0.31 -0.55 8.60 8.31 2bn5A25 GLU 672 HA 0.03 -0.00 0.35 -0.75 4.29 3.91 2bn5A25 GLU 672 HB2 0.01 0.25 0.10 -0.04 2.09 2.41 2bn5A25 GLU 672 HB3 0.02 -0.04 0.07 -0.04 1.99 1.99 2bn5A25 GLU 672 HG2 0.02 -0.04 0.02 -0.04 2.34 2.29 2bn5A25 GLU 672 HG3 0.02 0.14 0.04 -0.04 2.34 2.50 2bn5A25 ALA 673 H 0.00 0.38 -0.77 -0.55 8.40 7.46 2bn5A25 ALA 673 HA 0.01 0.05 0.46 -0.75 4.34 4.10 2bn5A25 ALA 673 HB3 -0.04 -0.01 0.13 -0.04 1.41 1.45 2bn5A25 ILE 674 H 0.03 0.40 -0.04 -0.55 8.25 8.09 2bn5A25 ILE 674 HA 0.06 0.03 0.47 -0.75 4.18 3.99 2bn5A25 ILE 674 HB 0.17 0.17 0.21 -0.04 1.89 2.40 2bn5A25 ILE 674 HG12 0.50 0.09 -0.17 -0.04 1.49 1.87 2bn5A25 ILE 674 HG13 0.07 -0.03 -0.01 -0.04 1.21 1.20 2bn5A25 ILE 674 HG23 0.18 -0.05 -0.13 -0.04 0.93 0.90 2bn5A25 ILE 674 HD13 -0.23 -0.03 0.08 -0.04 0.88 0.66 2bn5A25 GLU 675 H 0.06 0.47 -0.21 -0.55 8.60 8.37 2bn5A25 GLU 675 HA 0.06 -0.04 0.28 -0.75 4.29 3.83 2bn5A25 GLU 675 HB2 0.04 0.09 0.13 -0.04 2.09 2.31 2bn5A25 GLU 675 HB3 0.03 0.04 -0.04 -0.04 1.99 1.98 2bn5A25 GLU 675 HG2 0.03 -0.04 0.03 -0.04 2.34 2.32 2bn5A25 GLU 675 HG3 0.04 -0.01 -0.00 -0.04 2.34 2.33 2bn5A25 LYS 676 H 0.04 0.34 -0.83 -0.55 8.42 7.41 2bn5A25 LYS 676 HA 0.03 0.06 0.50 -0.75 4.32 4.16 2bn5A25 LYS 676 HB2 0.02 0.18 0.19 -0.04 1.87 2.22 2bn5A25 LYS 676 HB3 0.03 -0.02 0.00 -0.04 1.79 1.76 2bn5A25 LYS 676 HG2 0.02 -0.04 0.09 -0.04 1.46 1.49 2bn5A25 LYS 676 HG3 0.02 0.01 0.03 -0.04 1.46 1.48 2bn5A25 LYS 676 HD2 0.01 0.02 0.03 -0.04 1.69 1.71 2bn5A25 LYS 676 HD3 0.01 -0.03 0.01 -0.04 1.68 1.64 2bn5A25 LYS 676 HE2 0.01 -0.01 0.01 -0.04 2.99 2.95 2bn5A25 LYS 676 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 2bn5A25 THR 677 H 0.06 0.53 -0.07 -0.55 8.28 8.25 2bn5A25 THR 677 HA 0.07 0.08 0.48 -0.75 4.39 4.26 2bn5A25 THR 677 HB 0.19 -0.20 0.05 -0.04 4.32 4.31 2bn5A25 THR 677 HG23 0.18 -0.00 0.07 -0.04 1.22 1.43 2bn5A25 LEU 678 H 0.07 0.36 -0.40 -0.55 8.37 7.85 2bn5A25 LEU 678 HA 0.06 -0.14 0.36 -0.75 4.35 3.88 2bn5A25 LEU 678 HB2 0.05 0.11 0.10 -0.04 1.64 1.86 2bn5A25 LEU 678 HB3 0.03 0.11 -0.06 -0.04 1.64 1.68 2bn5A25 LEU 678 HG 0.03 -0.00 0.04 -0.04 1.64 1.67 2bn5A25 LEU 678 HD13 0.06 -0.07 -0.12 -0.04 0.93 0.76 2bn5A25 LEU 678 HD23 0.02 0.02 -0.04 -0.04 0.89 0.85 2bn5A25 LYS 679 H 0.03 0.31 -0.56 -0.55 8.42 7.66 2bn5A25 LYS 679 HA 0.01 0.02 0.28 -0.75 4.32 3.88 2bn5A25 LYS 679 HB2 0.02 -0.02 0.12 -0.04 1.87 1.95 2bn5A25 LYS 679 HB3 0.02 0.15 0.07 -0.04 1.79 1.99 2bn5A25 LYS 679 HG2 0.01 -0.07 -0.10 -0.04 1.46 1.26 2bn5A25 LYS 679 HG3 0.01 -0.02 0.08 -0.04 1.46 1.49 2bn5A25 LYS 679 HD2 0.01 0.02 0.03 -0.04 1.69 1.72 2bn5A25 LYS 679 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.63 2bn5A25 LYS 679 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 2bn5A25 LYS 679 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 2bn5A25 ASN 680 H 0.03 0.55 -0.56 -0.55 8.53 8.01 2bn5A25 ASN 680 HA 0.00 -0.10 0.38 -0.75 4.76 4.28 2bn5A25 ASN 680 HB2 0.01 0.10 0.27 -0.04 2.88 3.22 2bn5A25 ASN 680 HB3 -0.03 -0.10 0.11 -0.04 2.79 2.74 2bn5A25 ASN 680 HD21 -0.00 -0.04 0.03 -0.04 7.03 6.98 2bn5A25 ASN 680 HD22 0.02 -0.00 0.03 -0.04 7.74 7.74 2bn5A25 LYS 681 H -0.01 0.09 0.35 -0.55 8.42 8.30 2bn5A25 LYS 681 HA -0.02 0.02 0.48 -0.75 4.32 4.04 2bn5A25 LYS 681 HB2 -0.01 0.17 -0.43 -0.04 1.87 1.55 2bn5A25 LYS 681 HB3 -0.01 -0.02 0.15 -0.04 1.79 1.87 2bn5A25 LYS 681 HG2 -0.02 0.01 0.18 -0.04 1.46 1.59 2bn5A25 LYS 681 HG3 -0.01 -0.01 0.06 -0.04 1.46 1.45 2bn5A25 LYS 681 HD2 -0.01 -0.00 0.13 -0.04 1.69 1.77 2bn5A25 LYS 681 HD3 -0.01 -0.06 0.11 -0.04 1.68 1.67 2bn5A25 LYS 681 HE2 -0.02 -0.02 0.03 -0.04 2.99 2.94 2bn5A25 LYS 681 HE3 -0.01 0.01 0.04 -0.04 2.99 2.99 2bn5A25 GLN 682 H -0.01 0.08 0.12 -0.55 8.47 8.11 2bn5A25 GLN 682 HA -0.01 0.27 0.90 -0.75 4.36 4.77 2bn5A25 GLN 682 HB2 -0.00 -0.03 0.12 -0.04 2.15 2.19 2bn5A25 GLN 682 HB3 -0.00 0.03 0.23 -0.04 2.02 2.23 2bn5A25 GLN 682 HG2 -0.00 0.14 -0.06 -0.04 2.40 2.43 2bn5A25 GLN 682 HG3 -0.00 -0.00 -0.13 -0.04 2.39 2.22 2bn5A25 GLN 682 HE21 -0.00 0.04 -0.00 -0.04 6.97 6.97 2bn5A25 GLN 682 HE22 0.00 -0.02 0.01 -0.04 7.69 7.64 2bn5A25 ASN 683 H -0.02 0.14 -0.19 -0.55 8.53 7.91 2bn5A25 ASN 683 HA -0.02 0.08 0.16 -0.75 4.76 4.22 2bn5A25 ASN 683 HB2 -0.01 0.18 -0.33 -0.04 2.88 2.68 2bn5A25 ASN 683 HB3 -0.01 0.01 0.09 -0.04 2.79 2.84 2bn5A25 ASN 683 HD21 -0.01 -0.06 -0.26 -0.04 7.03 6.66 2bn5A25 ASN 683 HD22 -0.01 0.02 -0.07 -0.04 7.74 7.64