============================================================================= 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 4.344 -1.116 6.891 -99.200 -91.000 TRP 8 1.040 4.694 -1.746 2.925 -99.200 -91.000 TRP6 8 1.020 6.902 -1.194 2.302 -99.200 -91.000 TYR 11 0.840 5.848 -0.640 -3.231 -99.200 -91.000 TYR 12 0.840 -0.457 -2.680 -0.963 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bn5A18 GLY 651 HA2 -0.09 -0.13 0.19 -0.51 4.01 3.47 2bn5A18 GLY 651 HA3 -0.07 0.10 0.06 -0.51 4.01 3.59 2bn5A18 ALA 652 H -0.15 0.08 0.03 -0.55 8.40 7.81 2bn5A18 ALA 652 HA -0.29 -0.04 0.36 -0.75 4.34 3.62 2bn5A18 ALA 652 HB3 -0.65 0.04 -0.05 -0.04 1.41 0.71 2bn5A18 ASP 653 H -0.15 0.14 -0.01 -0.55 8.40 7.83 2bn5A18 ASP 653 HA -0.02 0.23 0.58 -0.75 4.63 4.67 2bn5A18 ASP 653 HB2 -0.00 0.01 0.19 -0.04 2.71 2.87 2bn5A18 ASP 653 HB3 -0.04 0.09 0.04 -0.04 2.70 2.74 2bn5A18 TYR 654 H -0.10 0.57 -0.50 -0.55 8.29 7.71 2bn5A18 TYR 654 HA -0.22 0.12 0.56 -0.75 4.56 4.27 2bn5A18 TYR 654 HB2 -1.46 -0.03 0.03 -0.04 3.06 1.56 2bn5A18 TYR 654 HB3 -0.75 0.04 -0.02 -0.04 2.98 2.21 2bn5A18 TYR 654 HD2 -0.78 -0.16 -0.00 -0.04 7.15 6.17 2bn5A18 TYR 654 HE2 -0.08 0.03 0.01 -0.04 6.85 6.77 2bn5A18 SER 655 H 0.28 0.22 -0.34 -0.55 8.46 8.08 2bn5A18 SER 655 HA 0.15 0.05 0.23 -0.75 4.49 4.16 2bn5A18 SER 655 HB2 0.13 0.10 0.03 -0.04 3.95 4.17 2bn5A18 SER 655 HB3 0.11 0.00 -0.08 -0.04 3.93 3.93 2bn5A18 ALA 656 H 0.11 0.20 -0.66 -0.55 8.40 7.49 2bn5A18 ALA 656 HA 0.08 0.11 0.43 -0.75 4.34 4.21 2bn5A18 ALA 656 HB3 0.05 0.06 0.06 -0.04 1.41 1.55 2bn5A18 GLN 657 H 0.15 0.17 0.04 -0.55 8.47 8.28 2bn5A18 GLN 657 HA 0.03 0.10 0.45 -0.75 4.36 4.18 2bn5A18 GLN 657 HB2 0.15 -0.00 0.12 -0.04 2.15 2.37 2bn5A18 GLN 657 HB3 0.48 0.04 0.03 -0.04 2.02 2.53 2bn5A18 GLN 657 HG2 0.28 0.01 -0.00 -0.04 2.40 2.65 2bn5A18 GLN 657 HG3 -0.04 0.00 0.10 -0.04 2.39 2.40 2bn5A18 GLN 657 HE21 0.29 -0.01 -0.01 -0.04 6.97 7.20 2bn5A18 GLN 657 HE22 0.13 0.01 -0.00 -0.04 7.69 7.79 2bn5A18 TRP 658 H 0.44 0.55 -0.46 -0.55 7.97 7.95 2bn5A18 TRP 658 HA 0.21 0.13 0.61 -0.75 4.62 4.82 2bn5A18 TRP 658 HB2 -0.13 0.13 -0.32 -0.04 3.23 2.87 2bn5A18 TRP 658 HB3 0.01 -0.02 -0.13 -0.04 3.23 3.05 2bn5A18 TRP 658 HD1 -0.44 0.01 -0.06 -0.04 7.22 6.68 2bn5A18 TRP 658 HE1 -0.06 0.02 -0.04 -0.04 10.20 10.08 2bn5A18 TRP 658 HE3 0.13 -0.22 -0.69 -0.04 7.59 6.77 2bn5A18 TRP 658 HZ2 0.11 0.02 -0.03 -0.04 7.44 7.49 2bn5A18 TRP 658 HZ3 0.18 0.00 -0.09 -0.04 7.13 7.18 2bn5A18 TRP 658 HH2 0.13 0.01 -0.04 -0.04 7.19 7.25 2bn5A18 ALA 659 H 0.25 0.54 -0.20 -0.55 8.40 8.44 2bn5A18 ALA 659 HA 0.42 -0.01 0.59 -0.75 4.34 4.58 2bn5A18 ALA 659 HB3 0.13 0.01 0.14 -0.04 1.41 1.65 2bn5A18 GLU 660 H 0.03 0.44 -0.27 -0.55 8.60 8.25 2bn5A18 GLU 660 HA -0.04 0.03 0.27 -0.75 4.29 3.80 2bn5A18 GLU 660 HB2 -0.14 -0.02 0.03 -0.04 2.09 1.92 2bn5A18 GLU 660 HB3 -0.08 0.10 0.10 -0.04 1.99 2.07 2bn5A18 GLU 660 HG2 -0.29 -0.08 0.13 -0.04 2.34 2.06 2bn5A18 GLU 660 HG3 -0.72 0.01 -0.19 -0.04 2.34 1.40 2bn5A18 TYR 661 H -0.19 0.20 -0.83 -0.55 8.29 6.92 2bn5A18 TYR 661 HA -0.21 0.12 0.32 -0.75 4.56 4.03 2bn5A18 TYR 661 HB2 -0.80 0.24 0.13 -0.04 3.06 2.59 2bn5A18 TYR 661 HB3 -0.64 -0.03 -0.07 -0.04 2.98 2.20 2bn5A18 TYR 661 HD2 -0.50 -0.02 0.06 -0.04 7.15 6.65 2bn5A18 TYR 661 HE2 -0.49 -0.04 -0.04 -0.04 6.85 6.23 2bn5A18 TYR 662 H -0.35 0.37 -0.03 -0.55 8.29 7.72 2bn5A18 TYR 662 HA 0.01 0.00 0.28 -0.75 4.56 4.10 2bn5A18 TYR 662 HB2 0.02 0.03 0.15 -0.04 3.06 3.22 2bn5A18 TYR 662 HB3 0.01 0.03 0.01 -0.04 2.98 2.98 2bn5A18 TYR 662 HD2 0.01 -0.04 0.02 -0.04 7.15 7.10 2bn5A18 TYR 662 HE2 -0.03 -0.04 -0.07 -0.04 6.85 6.66 2bn5A18 ARG 663 H 0.07 0.60 -0.59 -0.55 8.46 7.99 2bn5A18 ARG 663 HA 0.05 -0.10 0.71 -0.75 4.34 4.25 2bn5A18 ARG 663 HB2 0.02 -0.04 0.19 -0.04 1.90 2.03 2bn5A18 ARG 663 HB3 0.05 -0.05 0.06 -0.04 1.80 1.82 2bn5A18 ARG 663 HG2 0.01 0.15 0.02 -0.04 1.67 1.80 2bn5A18 ARG 663 HG3 -0.00 -0.01 0.01 -0.04 1.67 1.63 2bn5A18 ARG 663 HD2 0.03 -0.06 -0.11 -0.04 3.22 3.04 2bn5A18 ARG 663 HD3 0.05 -0.03 -0.68 -0.04 3.22 2.52 2bn5A18 SER 664 H 0.02 -0.00 -0.82 -0.55 8.46 7.11 2bn5A18 SER 664 HA 0.00 -0.04 0.34 -0.75 4.49 4.04 2bn5A18 SER 664 HB2 -0.02 0.20 0.08 -0.04 3.95 4.18 2bn5A18 SER 664 HB3 -0.03 0.17 -0.02 -0.04 3.93 4.01 2bn5A18 VAL 665 H 0.02 -0.19 0.13 -0.55 8.24 7.65 2bn5A18 VAL 665 HA -0.02 0.22 0.89 -0.75 4.13 4.47 2bn5A18 VAL 665 HB -0.07 0.15 -0.20 -0.04 2.12 1.97 2bn5A18 VAL 665 HG13 -0.05 -0.05 -0.28 -0.04 0.97 0.54 2bn5A18 VAL 665 HG23 -0.09 -0.01 0.06 -0.04 0.95 0.87 2bn5A18 GLY 666 H 0.02 -0.12 0.12 -0.55 8.43 7.90 2bn5A18 GLY 666 HA2 0.02 0.28 0.96 -0.51 4.01 4.76 2bn5A18 GLY 666 HA3 0.02 0.00 0.30 -0.51 4.01 3.82 2bn5A18 LYS 667 H 0.05 0.04 0.22 -0.55 8.42 8.17 2bn5A18 LYS 667 HA 0.03 0.03 0.40 -0.75 4.32 4.03 2bn5A18 LYS 667 HB2 0.04 -0.16 0.22 -0.04 1.87 1.93 2bn5A18 LYS 667 HB3 0.04 0.31 0.30 -0.04 1.79 2.41 2bn5A18 LYS 667 HG2 0.16 -0.06 -0.27 -0.04 1.46 1.24 2bn5A18 LYS 667 HG3 0.25 -0.06 -0.03 -0.04 1.46 1.57 2bn5A18 LYS 667 HD2 0.07 0.27 -0.32 -0.04 1.69 1.67 2bn5A18 LYS 667 HD3 0.19 0.01 -0.23 -0.04 1.68 1.61 2bn5A18 LYS 667 HE2 0.10 -0.04 -0.05 -0.04 2.99 2.96 2bn5A18 LYS 667 HE3 0.03 -0.04 -0.01 -0.04 2.99 2.94 2bn5A18 ILE 668 H 0.04 0.14 0.23 -0.55 8.25 8.10 2bn5A18 ILE 668 HA 0.06 0.12 0.38 -0.75 4.18 3.99 2bn5A18 ILE 668 HB 0.02 -0.05 0.19 -0.04 1.89 2.02 2bn5A18 ILE 668 HG12 0.02 0.09 0.05 -0.04 1.49 1.60 2bn5A18 ILE 668 HG13 0.03 0.08 0.16 -0.04 1.21 1.44 2bn5A18 ILE 668 HG23 0.02 0.02 -0.09 -0.04 0.93 0.84 2bn5A18 ILE 668 HD13 0.03 0.09 -0.06 -0.04 0.88 0.90 2bn5A18 GLU 669 H 0.02 0.12 -0.04 -0.55 8.60 8.15 2bn5A18 GLU 669 HA 0.01 0.11 0.35 -0.75 4.29 4.01 2bn5A18 GLU 669 HB2 0.01 -0.03 0.12 -0.04 2.09 2.15 2bn5A18 GLU 669 HB3 0.01 0.06 -0.04 -0.04 1.99 1.97 2bn5A18 GLU 669 HG2 0.01 0.02 0.07 -0.04 2.34 2.40 2bn5A18 GLU 669 HG3 0.01 0.01 0.04 -0.04 2.34 2.36 2bn5A18 GLU 670 H 0.02 0.05 -0.64 -0.55 8.60 7.48 2bn5A18 GLU 670 HA -0.03 0.13 0.58 -0.75 4.29 4.22 2bn5A18 GLU 670 HB2 -0.01 -0.06 0.08 -0.04 2.09 2.06 2bn5A18 GLU 670 HB3 -0.05 0.11 0.03 -0.04 1.99 2.05 2bn5A18 GLU 670 HG2 -0.12 -0.03 0.06 -0.04 2.34 2.21 2bn5A18 GLU 670 HG3 -0.05 0.00 0.04 -0.04 2.34 2.30 2bn5A18 ALA 671 H 0.05 0.37 -0.14 -0.55 8.40 8.14 2bn5A18 ALA 671 HA 0.11 -0.02 0.47 -0.75 4.34 4.15 2bn5A18 ALA 671 HB3 0.14 0.07 -0.06 -0.04 1.41 1.51 2bn5A18 GLU 672 H 0.03 0.49 -0.34 -0.55 8.60 8.23 2bn5A18 GLU 672 HA 0.03 0.00 0.35 -0.75 4.29 3.92 2bn5A18 GLU 672 HB2 0.01 0.19 0.03 -0.04 2.09 2.27 2bn5A18 GLU 672 HB3 0.01 -0.03 0.07 -0.04 1.99 2.00 2bn5A18 GLU 672 HG2 0.02 0.07 0.03 -0.04 2.34 2.43 2bn5A18 GLU 672 HG3 0.01 -0.01 0.05 -0.04 2.34 2.35 2bn5A18 ALA 673 H -0.01 0.35 -0.79 -0.55 8.40 7.40 2bn5A18 ALA 673 HA -0.01 0.05 0.46 -0.75 4.34 4.09 2bn5A18 ALA 673 HB3 -0.05 -0.01 0.13 -0.04 1.41 1.43 2bn5A18 ILE 674 H -0.01 0.39 -0.07 -0.55 8.25 8.01 2bn5A18 ILE 674 HA 0.03 0.05 0.47 -0.75 4.18 3.97 2bn5A18 ILE 674 HB 0.15 0.18 0.24 -0.04 1.89 2.42 2bn5A18 ILE 674 HG12 0.41 0.02 -0.20 -0.04 1.49 1.68 2bn5A18 ILE 674 HG13 -0.04 -0.01 -0.01 -0.04 1.21 1.12 2bn5A18 ILE 674 HG23 0.19 -0.04 -0.08 -0.04 0.93 0.97 2bn5A18 ILE 674 HD13 -0.47 -0.02 0.07 -0.04 0.88 0.42 2bn5A18 GLU 675 H 0.05 0.44 -0.17 -0.55 8.60 8.38 2bn5A18 GLU 675 HA 0.06 -0.04 0.26 -0.75 4.29 3.82 2bn5A18 GLU 675 HB2 0.04 0.10 0.13 -0.04 2.09 2.31 2bn5A18 GLU 675 HB3 0.03 0.04 -0.05 -0.04 1.99 1.97 2bn5A18 GLU 675 HG2 0.05 -0.01 0.00 -0.04 2.34 2.35 2bn5A18 GLU 675 HG3 0.03 0.01 0.00 -0.04 2.34 2.35 2bn5A18 LYS 676 H 0.03 0.32 -0.86 -0.55 8.42 7.35 2bn5A18 LYS 676 HA 0.02 0.03 0.45 -0.75 4.32 4.07 2bn5A18 LYS 676 HB2 0.01 0.17 0.19 -0.04 1.87 2.20 2bn5A18 LYS 676 HB3 0.02 -0.00 0.01 -0.04 1.79 1.78 2bn5A18 LYS 676 HG2 0.01 -0.01 0.03 -0.04 1.46 1.45 2bn5A18 LYS 676 HG3 0.01 -0.05 0.09 -0.04 1.46 1.47 2bn5A18 LYS 676 HD2 0.01 -0.03 0.00 -0.04 1.69 1.63 2bn5A18 LYS 676 HD3 0.01 0.04 -0.00 -0.04 1.68 1.69 2bn5A18 LYS 676 HE2 0.00 0.03 0.03 -0.04 2.99 3.01 2bn5A18 LYS 676 HE3 0.01 -0.03 0.01 -0.04 2.99 2.93 2bn5A18 THR 677 H 0.05 0.60 -0.03 -0.55 8.28 8.35 2bn5A18 THR 677 HA 0.06 0.09 0.49 -0.75 4.39 4.27 2bn5A18 THR 677 HB 0.18 -0.14 0.03 -0.04 4.32 4.36 2bn5A18 THR 677 HG23 0.16 0.01 0.09 -0.04 1.22 1.44 2bn5A18 LEU 678 H 0.07 0.36 -0.38 -0.55 8.37 7.87 2bn5A18 LEU 678 HA 0.06 -0.10 0.32 -0.75 4.35 3.88 2bn5A18 LEU 678 HB2 0.06 0.04 0.10 -0.04 1.64 1.79 2bn5A18 LEU 678 HB3 0.03 0.09 -0.03 -0.04 1.64 1.70 2bn5A18 LEU 678 HG 0.04 -0.01 0.06 -0.04 1.64 1.68 2bn5A18 LEU 678 HD13 0.06 -0.06 -0.14 -0.04 0.93 0.75 2bn5A18 LEU 678 HD23 0.03 0.01 -0.04 -0.04 0.89 0.85 2bn5A18 LYS 679 H 0.03 0.39 -0.58 -0.55 8.42 7.71 2bn5A18 LYS 679 HA 0.01 -0.10 0.33 -0.75 4.32 3.81 2bn5A18 LYS 679 HB2 0.02 -0.01 0.12 -0.04 1.87 1.95 2bn5A18 LYS 679 HB3 0.02 0.22 0.08 -0.04 1.79 2.07 2bn5A18 LYS 679 HG2 0.01 -0.01 -0.07 -0.04 1.46 1.34 2bn5A18 LYS 679 HG3 0.01 -0.06 0.02 -0.04 1.46 1.39 2bn5A18 LYS 679 HD2 0.01 0.00 0.02 -0.04 1.69 1.68 2bn5A18 LYS 679 HD3 0.01 0.03 -0.02 -0.04 1.68 1.65 2bn5A18 LYS 679 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.94 2bn5A18 LYS 679 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.92 2bn5A18 ASN 680 H 0.02 0.69 -0.54 -0.55 8.53 8.16 2bn5A18 ASN 680 HA -0.00 -0.00 0.34 -0.75 4.76 4.34 2bn5A18 ASN 680 HB2 -0.00 0.07 0.03 -0.04 2.88 2.93 2bn5A18 ASN 680 HB3 -0.04 -0.03 -0.12 -0.04 2.79 2.56 2bn5A18 ASN 680 HD21 0.04 0.07 0.12 -0.04 7.03 7.22 2bn5A18 ASN 680 HD22 0.06 -0.15 0.12 -0.04 7.74 7.72 2bn5A18 LYS 681 H -0.00 0.45 -0.56 -0.55 8.42 7.76 2bn5A18 LYS 681 HA -0.02 0.12 0.70 -0.75 4.32 4.37 2bn5A18 LYS 681 HB2 -0.02 -0.00 0.08 -0.04 1.87 1.88 2bn5A18 LYS 681 HB3 -0.01 0.11 0.14 -0.04 1.79 1.99 2bn5A18 LYS 681 HG2 -0.03 0.05 0.05 -0.04 1.46 1.49 2bn5A18 LYS 681 HG3 -0.05 -0.17 -0.05 -0.04 1.46 1.16 2bn5A18 LYS 681 HD2 -0.03 -0.09 0.04 -0.04 1.69 1.57 2bn5A18 LYS 681 HD3 -0.02 0.09 0.05 -0.04 1.68 1.76 2bn5A18 LYS 681 HE2 -0.03 0.04 0.02 -0.04 2.99 2.99 2bn5A18 LYS 681 HE3 -0.03 -0.07 0.02 -0.04 2.99 2.86 2bn5A18 GLN 682 H -0.01 0.44 -0.44 -0.55 8.47 7.92 2bn5A18 GLN 682 HA -0.00 -0.01 0.31 -0.75 4.36 3.91 2bn5A18 GLN 682 HB2 -0.01 0.24 0.00 -0.04 2.15 2.34 2bn5A18 GLN 682 HB3 -0.00 -0.09 0.21 -0.04 2.02 2.10 2bn5A18 GLN 682 HG2 -0.01 0.03 0.00 -0.04 2.40 2.38 2bn5A18 GLN 682 HG3 -0.01 -0.00 -0.21 -0.04 2.39 2.13 2bn5A18 GLN 682 HE21 -0.01 0.02 0.01 -0.04 6.97 6.95 2bn5A18 GLN 682 HE22 -0.01 -0.04 0.01 -0.04 7.69 7.61 2bn5A18 ASN 683 H 0.00 0.11 -0.25 -0.55 8.53 7.84 2bn5A18 ASN 683 HA 0.01 -0.01 0.02 -0.75 4.76 4.03 2bn5A18 ASN 683 HB2 0.00 -0.04 -0.32 -0.04 2.88 2.48 2bn5A18 ASN 683 HB3 0.00 0.14 0.12 -0.04 2.79 3.00 2bn5A18 ASN 683 HD21 0.01 0.01 -0.04 -0.04 7.03 6.97 2bn5A18 ASN 683 HD22 0.01 -0.03 -0.02 -0.04 7.74 7.66