============================================================================= 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 3.974 -1.688 7.790 -99.200 -91.000 TRP 8 1.040 4.105 -1.926 3.022 -99.200 -91.000 TRP6 8 1.020 6.332 -1.561 2.325 -99.200 -91.000 TYR 11 0.840 5.955 -0.923 -3.237 -99.200 -91.000 TYR 12 0.840 -0.613 -2.625 -1.348 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bn5A22 GLY 651 HA2 -0.07 0.00 0.18 -0.51 4.01 3.61 2bn5A22 GLY 651 HA3 -0.08 -0.08 0.18 -0.51 4.01 3.52 2bn5A22 ALA 652 H -0.15 0.06 -0.02 -0.55 8.40 7.75 2bn5A22 ALA 652 HA -0.25 0.12 0.47 -0.75 4.34 3.93 2bn5A22 ALA 652 HB3 -0.57 -0.01 -0.14 -0.04 1.41 0.64 2bn5A22 ASP 653 H -0.27 0.15 0.06 -0.55 8.40 7.79 2bn5A22 ASP 653 HA -0.08 -0.04 0.38 -0.75 4.63 4.14 2bn5A22 ASP 653 HB2 -0.11 0.21 -0.03 -0.04 2.71 2.74 2bn5A22 ASP 653 HB3 -0.07 -0.06 0.12 -0.04 2.70 2.65 2bn5A22 TYR 654 H 0.22 0.15 -0.07 -0.55 8.29 8.04 2bn5A22 TYR 654 HA -0.43 0.10 0.64 -0.75 4.56 4.12 2bn5A22 TYR 654 HB2 -1.97 -0.03 0.12 -0.04 3.06 1.14 2bn5A22 TYR 654 HB3 -0.73 0.22 -0.23 -0.04 2.98 2.21 2bn5A22 TYR 654 HD2 -0.33 -0.03 -0.14 -0.04 7.15 6.61 2bn5A22 TYR 654 HE2 0.00 0.04 -0.06 -0.04 6.85 6.79 2bn5A22 SER 655 H 0.04 0.14 0.04 -0.55 8.46 8.12 2bn5A22 SER 655 HA 0.09 0.27 0.88 -0.75 4.49 4.97 2bn5A22 SER 655 HB2 0.06 0.05 -0.12 -0.04 3.95 3.89 2bn5A22 SER 655 HB3 0.07 0.18 0.10 -0.04 3.93 4.24 2bn5A22 ALA 656 H 0.04 0.00 0.07 -0.55 8.40 7.96 2bn5A22 ALA 656 HA 0.07 0.23 0.66 -0.75 4.34 4.54 2bn5A22 ALA 656 HB3 0.02 0.06 0.05 -0.04 1.41 1.51 2bn5A22 GLN 657 H 0.05 0.08 0.01 -0.55 8.47 8.06 2bn5A22 GLN 657 HA 0.04 0.18 0.47 -0.75 4.36 4.29 2bn5A22 GLN 657 HB2 0.04 0.05 0.08 -0.04 2.15 2.28 2bn5A22 GLN 657 HB3 0.11 0.02 0.01 -0.04 2.02 2.12 2bn5A22 GLN 657 HG2 0.43 0.03 -0.09 -0.04 2.40 2.73 2bn5A22 GLN 657 HG3 0.00 -0.01 0.08 -0.04 2.39 2.43 2bn5A22 GLN 657 HE21 0.21 0.01 -0.02 -0.04 6.97 7.13 2bn5A22 GLN 657 HE22 0.09 0.03 -0.00 -0.04 7.69 7.77 2bn5A22 TRP 658 H 0.37 -0.05 -0.67 -0.55 7.97 7.07 2bn5A22 TRP 658 HA 0.17 0.17 0.48 -0.75 4.62 4.68 2bn5A22 TRP 658 HB2 0.04 0.12 -0.03 -0.04 3.23 3.32 2bn5A22 TRP 658 HB3 0.24 -0.02 -0.04 -0.04 3.23 3.37 2bn5A22 TRP 658 HD1 -0.26 -0.02 0.04 -0.04 7.22 6.93 2bn5A22 TRP 658 HE1 -0.11 0.01 -0.00 -0.04 10.20 10.06 2bn5A22 TRP 658 HE3 0.10 -0.20 -0.87 -0.04 7.59 6.58 2bn5A22 TRP 658 HZ2 0.14 0.02 -0.02 -0.04 7.44 7.54 2bn5A22 TRP 658 HZ3 0.20 0.02 -0.11 -0.04 7.13 7.21 2bn5A22 TRP 658 HH2 0.14 0.03 -0.03 -0.04 7.19 7.28 2bn5A22 ALA 659 H 0.28 0.14 -0.56 -0.55 8.40 7.71 2bn5A22 ALA 659 HA 0.44 0.01 0.47 -0.75 4.34 4.52 2bn5A22 ALA 659 HB3 0.13 0.12 0.15 -0.04 1.41 1.77 2bn5A22 GLU 660 H 0.05 0.27 -0.48 -0.55 8.60 7.90 2bn5A22 GLU 660 HA -0.02 0.05 0.29 -0.75 4.29 3.85 2bn5A22 GLU 660 HB2 -0.11 -0.01 0.05 -0.04 2.09 1.98 2bn5A22 GLU 660 HB3 -0.07 0.05 0.11 -0.04 1.99 2.05 2bn5A22 GLU 660 HG2 -0.29 -0.04 0.10 -0.04 2.34 2.07 2bn5A22 GLU 660 HG3 -0.68 0.00 -0.14 -0.04 2.34 1.48 2bn5A22 TYR 661 H -0.14 0.24 -0.79 -0.55 8.29 7.05 2bn5A22 TYR 661 HA -0.17 0.13 0.44 -0.75 4.56 4.20 2bn5A22 TYR 661 HB2 -0.71 0.28 0.19 -0.04 3.06 2.79 2bn5A22 TYR 661 HB3 -0.62 -0.03 -0.01 -0.04 2.98 2.27 2bn5A22 TYR 661 HD2 -0.45 -0.02 0.03 -0.04 7.15 6.67 2bn5A22 TYR 661 HE2 -0.29 -0.02 -0.05 -0.04 6.85 6.45 2bn5A22 TYR 662 H -0.33 0.42 0.03 -0.55 8.29 7.86 2bn5A22 TYR 662 HA 0.02 -0.04 0.30 -0.75 4.56 4.09 2bn5A22 TYR 662 HB2 0.03 0.07 0.03 -0.04 3.06 3.15 2bn5A22 TYR 662 HB3 0.01 -0.00 0.01 -0.04 2.98 2.96 2bn5A22 TYR 662 HD2 0.02 -0.04 -0.04 -0.04 7.15 7.05 2bn5A22 TYR 662 HE2 -0.01 -0.04 -0.09 -0.04 6.85 6.66 2bn5A22 ARG 663 H 0.08 0.41 -0.88 -0.55 8.46 7.52 2bn5A22 ARG 663 HA 0.07 -0.07 0.44 -0.75 4.34 4.02 2bn5A22 ARG 663 HB2 0.02 0.12 0.05 -0.04 1.90 2.06 2bn5A22 ARG 663 HB3 0.02 -0.03 0.03 -0.04 1.80 1.78 2bn5A22 ARG 663 HG2 0.06 0.03 -0.38 -0.04 1.67 1.34 2bn5A22 ARG 663 HG3 0.03 -0.03 -0.07 -0.04 1.67 1.56 2bn5A22 ARG 663 HD2 0.04 -0.04 0.03 -0.04 3.22 3.21 2bn5A22 ARG 663 HD3 0.08 -0.07 -0.11 -0.04 3.22 3.08 2bn5A22 SER 664 H 0.03 0.48 -0.43 -0.55 8.46 7.99 2bn5A22 SER 664 HA 0.02 0.05 0.50 -0.75 4.49 4.30 2bn5A22 SER 664 HB2 0.01 0.08 0.01 -0.04 3.95 4.01 2bn5A22 SER 664 HB3 0.01 0.10 -0.04 -0.04 3.93 3.95 2bn5A22 VAL 665 H 0.03 -0.05 0.13 -0.55 8.24 7.79 2bn5A22 VAL 665 HA -0.02 0.23 0.89 -0.75 4.13 4.49 2bn5A22 VAL 665 HB -0.08 0.15 -0.17 -0.04 2.12 1.99 2bn5A22 VAL 665 HG13 -0.07 -0.06 -0.31 -0.04 0.97 0.49 2bn5A22 VAL 665 HG23 -0.12 0.00 0.03 -0.04 0.95 0.82 2bn5A22 GLY 666 H 0.04 -0.07 0.04 -0.55 8.43 7.89 2bn5A22 GLY 666 HA2 0.02 0.29 0.96 -0.51 4.01 4.76 2bn5A22 GLY 666 HA3 0.03 0.02 0.26 -0.51 4.01 3.80 2bn5A22 LYS 667 H 0.08 0.22 0.23 -0.55 8.42 8.39 2bn5A22 LYS 667 HA 0.04 0.09 0.49 -0.75 4.32 4.20 2bn5A22 LYS 667 HB2 0.28 -0.03 -0.12 -0.04 1.87 1.96 2bn5A22 LYS 667 HB3 0.04 -0.11 0.18 -0.04 1.79 1.86 2bn5A22 LYS 667 HG2 0.01 -0.05 0.03 -0.04 1.46 1.42 2bn5A22 LYS 667 HG3 0.04 0.15 0.31 -0.04 1.46 1.92 2bn5A22 LYS 667 HD2 0.10 -0.11 -0.63 -0.04 1.69 1.01 2bn5A22 LYS 667 HD3 0.17 -0.06 -0.14 -0.04 1.68 1.60 2bn5A22 LYS 667 HE2 0.04 -0.04 -0.03 -0.04 2.99 2.91 2bn5A22 LYS 667 HE3 0.02 -0.07 0.03 -0.04 2.99 2.93 2bn5A22 ILE 668 H 0.05 0.11 0.17 -0.55 8.25 8.04 2bn5A22 ILE 668 HA 0.08 0.12 0.26 -0.75 4.18 3.88 2bn5A22 ILE 668 HB 0.03 -0.08 0.17 -0.04 1.89 1.97 2bn5A22 ILE 668 HG12 0.03 0.07 0.10 -0.04 1.49 1.65 2bn5A22 ILE 668 HG13 0.05 -0.07 0.22 -0.04 1.21 1.37 2bn5A22 ILE 668 HG23 0.03 0.01 -0.11 -0.04 0.93 0.81 2bn5A22 ILE 668 HD13 0.04 0.04 -0.05 -0.04 0.88 0.86 2bn5A22 GLU 669 H 0.02 0.13 -0.08 -0.55 8.60 8.13 2bn5A22 GLU 669 HA 0.01 0.12 0.36 -0.75 4.29 4.02 2bn5A22 GLU 669 HB2 0.01 -0.00 0.12 -0.04 2.09 2.17 2bn5A22 GLU 669 HB3 -0.00 0.02 0.04 -0.04 1.99 2.00 2bn5A22 GLU 669 HG2 0.00 0.04 -0.01 -0.04 2.34 2.33 2bn5A22 GLU 669 HG3 0.00 0.02 0.02 -0.04 2.34 2.34 2bn5A22 GLU 670 H -0.01 0.08 -0.26 -0.55 8.60 7.86 2bn5A22 GLU 670 HA -0.04 0.10 0.46 -0.75 4.29 4.05 2bn5A22 GLU 670 HB2 -0.06 0.01 0.11 -0.04 2.09 2.11 2bn5A22 GLU 670 HB3 -0.15 0.01 0.04 -0.04 1.99 1.84 2bn5A22 GLU 670 HG2 -0.04 -0.03 0.01 -0.04 2.34 2.24 2bn5A22 GLU 670 HG3 -0.05 0.04 0.04 -0.04 2.34 2.33 2bn5A22 ALA 671 H 0.01 0.30 -0.56 -0.55 8.40 7.61 2bn5A22 ALA 671 HA -0.01 -0.07 0.47 -0.75 4.34 3.97 2bn5A22 ALA 671 HB3 0.14 0.03 0.01 -0.04 1.41 1.56 2bn5A22 GLU 672 H 0.01 0.54 -0.40 -0.55 8.60 8.20 2bn5A22 GLU 672 HA 0.02 0.02 0.46 -0.75 4.29 4.04 2bn5A22 GLU 672 HB2 0.00 0.13 0.10 -0.04 2.09 2.27 2bn5A22 GLU 672 HB3 0.01 -0.05 0.12 -0.04 1.99 2.02 2bn5A22 GLU 672 HG2 0.02 -0.06 0.01 -0.04 2.34 2.27 2bn5A22 GLU 672 HG3 0.02 0.17 0.08 -0.04 2.34 2.57 2bn5A22 ALA 673 H -0.02 0.44 -0.65 -0.55 8.40 7.63 2bn5A22 ALA 673 HA -0.01 0.08 0.52 -0.75 4.34 4.18 2bn5A22 ALA 673 HB3 -0.05 -0.01 0.14 -0.04 1.41 1.44 2bn5A22 ILE 674 H -0.03 0.29 -0.03 -0.55 8.25 7.93 2bn5A22 ILE 674 HA 0.02 0.02 0.43 -0.75 4.18 3.90 2bn5A22 ILE 674 HB 0.13 0.20 0.16 -0.04 1.89 2.35 2bn5A22 ILE 674 HG12 0.02 0.19 0.37 -0.04 1.49 2.04 2bn5A22 ILE 674 HG13 0.25 -0.12 0.17 -0.04 1.21 1.46 2bn5A22 ILE 674 HG23 0.28 -0.04 -0.00 -0.04 0.93 1.12 2bn5A22 ILE 674 HD13 -0.40 -0.00 -0.03 -0.04 0.88 0.41 2bn5A22 GLU 675 H 0.05 0.42 -0.13 -0.55 8.60 8.39 2bn5A22 GLU 675 HA 0.05 -0.06 0.24 -0.75 4.29 3.76 2bn5A22 GLU 675 HB2 0.03 0.10 0.10 -0.04 2.09 2.28 2bn5A22 GLU 675 HB3 0.02 0.05 -0.05 -0.04 1.99 1.97 2bn5A22 GLU 675 HG2 0.03 -0.07 0.05 -0.04 2.34 2.31 2bn5A22 GLU 675 HG3 0.05 0.00 0.06 -0.04 2.34 2.40 2bn5A22 LYS 676 H 0.02 0.36 -0.93 -0.55 8.42 7.31 2bn5A22 LYS 676 HA 0.02 0.05 0.53 -0.75 4.32 4.16 2bn5A22 LYS 676 HB2 0.01 0.07 0.18 -0.04 1.87 2.09 2bn5A22 LYS 676 HB3 0.01 0.04 0.07 -0.04 1.79 1.86 2bn5A22 LYS 676 HG2 0.01 -0.03 0.09 -0.04 1.46 1.49 2bn5A22 LYS 676 HG3 0.01 -0.00 0.04 -0.04 1.46 1.46 2bn5A22 LYS 676 HD2 0.01 0.02 -0.08 -0.04 1.69 1.59 2bn5A22 LYS 676 HD3 0.01 -0.06 0.04 -0.04 1.68 1.63 2bn5A22 LYS 676 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 2bn5A22 LYS 676 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.94 2bn5A22 THR 677 H 0.03 0.68 0.05 -0.55 8.28 8.49 2bn5A22 THR 677 HA 0.05 0.09 0.44 -0.75 4.39 4.21 2bn5A22 THR 677 HB 0.11 -0.16 -0.06 -0.04 4.32 4.17 2bn5A22 THR 677 HG23 0.10 0.00 0.04 -0.04 1.22 1.32 2bn5A22 LEU 678 H 0.04 0.36 -0.49 -0.55 8.37 7.73 2bn5A22 LEU 678 HA 0.03 -0.12 0.33 -0.75 4.35 3.84 2bn5A22 LEU 678 HB2 0.03 0.36 0.11 -0.04 1.64 2.09 2bn5A22 LEU 678 HB3 0.02 0.09 -0.07 -0.04 1.64 1.63 2bn5A22 LEU 678 HG 0.01 -0.08 0.05 -0.04 1.64 1.58 2bn5A22 LEU 678 HD13 0.03 -0.08 -0.08 -0.04 0.93 0.76 2bn5A22 LEU 678 HD23 0.01 0.03 -0.01 -0.04 0.89 0.88 2bn5A22 LYS 679 H 0.02 0.41 -0.49 -0.55 8.42 7.81 2bn5A22 LYS 679 HA 0.01 0.03 0.29 -0.75 4.32 3.90 2bn5A22 LYS 679 HB2 0.01 0.00 0.11 -0.04 1.87 1.95 2bn5A22 LYS 679 HB3 0.01 0.18 0.06 -0.04 1.79 2.01 2bn5A22 LYS 679 HG2 0.01 -0.01 -0.11 -0.04 1.46 1.31 2bn5A22 LYS 679 HG3 0.01 -0.04 0.01 -0.04 1.46 1.39 2bn5A22 LYS 679 HD2 0.01 0.01 0.02 -0.04 1.69 1.68 2bn5A22 LYS 679 HD3 0.01 0.00 0.00 -0.04 1.68 1.65 2bn5A22 LYS 679 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 2bn5A22 LYS 679 HE3 0.00 0.00 -0.02 -0.04 2.99 2.94 2bn5A22 ASN 680 H 0.02 0.60 -0.59 -0.55 8.53 8.02 2bn5A22 ASN 680 HA 0.01 0.02 0.36 -0.75 4.76 4.39 2bn5A22 ASN 680 HB2 0.03 0.05 0.15 -0.04 2.88 3.06 2bn5A22 ASN 680 HB3 0.00 -0.05 0.03 -0.04 2.79 2.73 2bn5A22 ASN 680 HD21 0.05 -0.03 0.02 -0.04 7.03 7.04 2bn5A22 ASN 680 HD22 0.07 -0.03 0.03 -0.04 7.74 7.78 2bn5A22 LYS 681 H -0.00 0.46 -0.33 -0.55 8.42 7.98 2bn5A22 LYS 681 HA -0.02 0.18 0.81 -0.75 4.32 4.54 2bn5A22 LYS 681 HB2 -0.04 0.01 -0.09 -0.04 1.87 1.70 2bn5A22 LYS 681 HB3 -0.04 -0.05 0.11 -0.04 1.79 1.77 2bn5A22 LYS 681 HG2 -0.03 -0.02 0.17 -0.04 1.46 1.54 2bn5A22 LYS 681 HG3 -0.03 0.03 0.15 -0.04 1.46 1.57 2bn5A22 LYS 681 HD2 -0.06 -0.16 0.04 -0.04 1.69 1.46 2bn5A22 LYS 681 HD3 -0.05 -0.01 0.04 -0.04 1.68 1.63 2bn5A22 LYS 681 HE2 -0.04 0.07 0.06 -0.04 2.99 3.04 2bn5A22 LYS 681 HE3 -0.05 0.09 0.05 -0.04 2.99 3.04 2bn5A22 GLN 682 H -0.00 0.44 -0.19 -0.55 8.47 8.17 2bn5A22 GLN 682 HA -0.01 0.17 0.84 -0.75 4.36 4.61 2bn5A22 GLN 682 HB2 0.00 0.01 -0.14 -0.04 2.15 1.98 2bn5A22 GLN 682 HB3 0.00 -0.01 0.16 -0.04 2.02 2.13 2bn5A22 GLN 682 HG2 -0.01 0.12 -0.18 -0.04 2.40 2.29 2bn5A22 GLN 682 HG3 0.00 -0.09 -0.14 -0.04 2.39 2.11 2bn5A22 GLN 682 HE21 -0.01 0.07 0.09 -0.04 6.97 7.08 2bn5A22 GLN 682 HE22 -0.00 -0.03 0.02 -0.04 7.69 7.64 2bn5A22 ASN 683 H -0.01 0.12 -0.19 -0.55 8.53 7.91 2bn5A22 ASN 683 HA -0.00 0.14 0.34 -0.75 4.76 4.48 2bn5A22 ASN 683 HB2 -0.01 0.01 0.05 -0.04 2.88 2.90 2bn5A22 ASN 683 HB3 -0.00 -0.00 0.06 -0.04 2.79 2.80 2bn5A22 ASN 683 HD21 -0.00 -0.02 0.02 -0.04 7.03 6.98 2bn5A22 ASN 683 HD22 -0.00 -0.00 0.01 -0.04 7.74 7.70