============================================================================= 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 8.734 -2.720 6.763 -99.200 -91.000 TRP 8 1.040 2.911 -6.876 1.608 -99.200 -91.000 TRP6 8 1.020 5.185 -7.241 1.133 -99.200 -91.000 TYR 11 0.840 -0.504 -6.470 -2.373 -99.200 -91.000 TYR 12 0.840 -2.507 -4.068 0.241 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bn6A21 GLY 651 HA2 -0.04 -0.03 0.16 -0.51 4.01 3.59 2bn6A21 GLY 651 HA3 -0.04 0.18 0.26 -0.51 4.01 3.91 2bn6A21 ALA 652 H -0.07 0.21 0.10 -0.55 8.40 8.10 2bn6A21 ALA 652 HA -0.11 0.15 0.56 -0.75 4.34 4.18 2bn6A21 ALA 652 HB3 -0.49 0.00 -0.07 -0.04 1.41 0.81 2bn6A21 ASP 653 H -0.03 0.29 0.25 -0.55 8.40 8.36 2bn6A21 ASP 653 HA 0.11 0.11 0.57 -0.75 4.63 4.67 2bn6A21 ASP 653 HB2 0.06 0.14 0.03 -0.04 2.71 2.90 2bn6A21 ASP 653 HB3 0.07 -0.07 0.21 -0.04 2.70 2.87 2bn6A21 TYR 654 H 0.23 0.12 -0.51 -0.55 8.29 7.58 2bn6A21 TYR 654 HA 0.06 0.14 0.50 -0.75 4.56 4.51 2bn6A21 TYR 654 HB2 -0.14 -0.00 0.11 -0.04 3.06 2.99 2bn6A21 TYR 654 HB3 -0.03 0.12 0.03 -0.04 2.98 3.05 2bn6A21 TYR 654 HD2 -0.08 -0.16 -0.06 -0.04 7.15 6.81 2bn6A21 TYR 654 HE2 -0.07 0.09 -0.05 -0.04 6.85 6.78 2bn6A21 SER 655 H 0.32 0.08 -0.59 -0.55 8.46 7.72 2bn6A21 SER 655 HA -0.11 0.17 0.79 -0.75 4.49 4.58 2bn6A21 SER 655 HB2 0.07 -0.05 -0.35 -0.04 3.95 3.57 2bn6A21 SER 655 HB3 0.06 0.05 0.28 -0.04 3.93 4.28 2bn6A21 ALA 656 H 0.20 0.21 -0.49 -0.55 8.40 7.77 2bn6A21 ALA 656 HA 0.14 0.24 0.87 -0.75 4.34 4.83 2bn6A21 ALA 656 HB3 0.11 0.08 0.05 -0.04 1.41 1.61 2bn6A21 GLN 657 H 0.29 0.17 0.04 -0.55 8.47 8.42 2bn6A21 GLN 657 HA 0.09 0.13 0.44 -0.75 4.36 4.27 2bn6A21 GLN 657 HB2 0.21 0.07 0.14 -0.04 2.15 2.52 2bn6A21 GLN 657 HB3 0.67 0.07 0.11 -0.04 2.02 2.83 2bn6A21 GLN 657 HG2 -0.33 0.03 -0.01 -0.04 2.40 2.05 2bn6A21 GLN 657 HG3 -0.33 -0.05 0.07 -0.04 2.39 2.04 2bn6A21 GLN 657 HE21 -0.05 0.02 0.01 -0.04 6.97 6.91 2bn6A21 GLN 657 HE22 -0.14 0.01 0.01 -0.04 7.69 7.53 2bn6A21 TRP 658 H 0.64 0.11 -0.39 -0.55 7.97 7.79 2bn6A21 TRP 658 HA 0.07 0.17 0.65 -0.75 4.62 4.75 2bn6A21 TRP 658 HB2 0.00 0.03 0.02 -0.04 3.23 3.24 2bn6A21 TRP 658 HB3 0.03 0.02 -0.05 -0.04 3.23 3.18 2bn6A21 TRP 658 HD1 0.08 -0.00 -0.01 -0.04 7.22 7.25 2bn6A21 TRP 658 HE1 -0.08 0.02 -0.01 -0.04 10.20 10.08 2bn6A21 TRP 658 HE3 -0.05 -0.25 -0.01 -0.04 7.59 7.24 2bn6A21 TRP 658 HZ2 -0.09 0.01 -0.01 -0.04 7.44 7.32 2bn6A21 TRP 658 HZ3 -0.03 -0.01 0.04 -0.04 7.13 7.10 2bn6A21 TRP 658 HH2 -0.05 0.02 0.00 -0.04 7.19 7.12 2bn6A21 ALA 659 H 0.27 0.04 -0.58 -0.55 8.40 7.58 2bn6A21 ALA 659 HA 0.29 0.05 0.46 -0.75 4.34 4.38 2bn6A21 ALA 659 HB3 0.15 0.16 0.02 -0.04 1.41 1.70 2bn6A21 GLU 660 H 0.13 0.11 -0.74 -0.55 8.60 7.55 2bn6A21 GLU 660 HA 0.05 0.17 0.70 -0.75 4.29 4.46 2bn6A21 GLU 660 HB2 0.05 0.07 0.13 -0.04 2.09 2.30 2bn6A21 GLU 660 HB3 0.03 -0.02 -0.06 -0.04 1.99 1.90 2bn6A21 GLU 660 HG2 0.06 0.01 -0.08 -0.04 2.34 2.29 2bn6A21 GLU 660 HG3 0.05 -0.03 -0.08 -0.04 2.34 2.24 2bn6A21 TYR 661 H 0.19 0.30 -0.10 -0.55 8.29 8.13 2bn6A21 TYR 661 HA -0.08 0.13 0.48 -0.75 4.56 4.34 2bn6A21 TYR 661 HB2 -0.17 0.00 0.10 -0.04 3.06 2.95 2bn6A21 TYR 661 HB3 -0.26 0.09 0.13 -0.04 2.98 2.90 2bn6A21 TYR 661 HD2 -0.33 -0.04 0.07 -0.04 7.15 6.81 2bn6A21 TYR 661 HE2 -0.48 -0.07 0.05 -0.04 6.85 6.32 2bn6A21 TYR 662 H -0.33 0.24 -0.57 -0.55 8.29 7.09 2bn6A21 TYR 662 HA -0.47 0.08 0.37 -0.75 4.56 3.79 2bn6A21 TYR 662 HB2 -0.15 0.09 -0.09 -0.04 3.06 2.87 2bn6A21 TYR 662 HB3 -0.16 0.07 -0.39 -0.04 2.98 2.46 2bn6A21 TYR 662 HD2 -0.30 -0.07 -0.11 -0.04 7.15 6.63 2bn6A21 TYR 662 HE2 0.06 -0.02 -0.10 -0.04 6.85 6.75 2bn6A21 ARG 663 H 0.01 0.31 -0.60 -0.55 8.46 7.63 2bn6A21 ARG 663 HA 0.01 -0.05 0.35 -0.75 4.34 3.91 2bn6A21 ARG 663 HB2 0.02 0.17 0.02 -0.04 1.90 2.07 2bn6A21 ARG 663 HB3 0.02 -0.03 0.12 -0.04 1.80 1.86 2bn6A21 ARG 663 HG2 0.05 0.20 0.15 -0.04 1.67 2.03 2bn6A21 ARG 663 HG3 0.03 -0.02 0.10 -0.04 1.67 1.74 2bn6A21 ARG 663 HD2 0.02 -0.10 0.05 -0.04 3.22 3.16 2bn6A21 ARG 663 HD3 0.05 -0.06 -0.04 -0.04 3.22 3.14 2bn6A21 SER 664 H -0.02 0.14 -0.87 -0.55 8.46 7.17 2bn6A21 SER 664 HA 0.00 0.22 0.96 -0.75 4.49 4.92 2bn6A21 SER 664 HB2 0.01 0.02 -0.06 -0.04 3.95 3.88 2bn6A21 SER 664 HB3 0.01 0.04 -0.03 -0.04 3.93 3.91 2bn6A21 VAL 665 H -0.03 0.22 -0.01 -0.55 8.24 7.88 2bn6A21 VAL 665 HA 0.01 0.20 0.70 -0.75 4.13 4.29 2bn6A21 VAL 665 HB -0.02 -0.07 0.12 -0.04 2.12 2.12 2bn6A21 VAL 665 HG13 0.05 0.00 0.09 -0.04 0.97 1.07 2bn6A21 VAL 665 HG23 0.04 -0.03 -0.01 -0.04 0.95 0.90 2bn6A21 GLY 666 H -0.01 0.20 -0.84 -0.55 8.43 7.24 2bn6A21 GLY 666 HA2 -0.02 0.10 0.35 -0.51 4.01 3.93 2bn6A21 GLY 666 HA3 -0.02 0.01 0.24 -0.51 4.01 3.74 2bn6A21 LYS 667 H -0.02 0.41 -0.35 -0.55 8.42 7.90 2bn6A21 LYS 667 HA -0.13 0.18 0.90 -0.75 4.32 4.52 2bn6A21 LYS 667 HB2 -0.01 -0.10 0.06 -0.04 1.87 1.78 2bn6A21 LYS 667 HB3 -0.58 -0.09 0.11 -0.04 1.79 1.19 2bn6A21 LYS 667 HG2 -0.06 0.21 -0.38 -0.04 1.46 1.19 2bn6A21 LYS 667 HG3 0.03 -0.01 -0.05 -0.04 1.46 1.39 2bn6A21 LYS 667 HD2 -0.37 -0.08 -0.01 -0.04 1.69 1.19 2bn6A21 LYS 667 HD3 -0.12 0.01 -0.01 -0.04 1.68 1.52 2bn6A21 LYS 667 HE2 0.08 0.07 0.00 -0.04 2.99 3.10 2bn6A21 LYS 667 HE3 0.21 -0.04 -0.02 -0.04 2.99 3.10 2bn6A21 ILE 668 H -0.03 0.15 -0.21 -0.55 8.25 7.60 2bn6A21 ILE 668 HA 0.01 0.05 0.07 -0.75 4.18 3.56 2bn6A21 ILE 668 HB 0.00 0.06 0.02 -0.04 1.89 1.92 2bn6A21 ILE 668 HG12 -0.02 -0.09 -0.07 -0.04 1.49 1.27 2bn6A21 ILE 668 HG13 -0.02 0.05 -0.29 -0.04 1.21 0.91 2bn6A21 ILE 668 HG23 -0.00 0.04 0.08 -0.04 0.93 1.00 2bn6A21 ILE 668 HD13 -0.01 0.03 -0.03 -0.04 0.88 0.82 2bn6A21 GLU 669 H -0.05 0.11 -0.46 -0.55 8.60 7.65 2bn6A21 GLU 669 HA -0.03 0.12 0.42 -0.75 4.29 4.05 2bn6A21 GLU 669 HB2 -0.04 0.04 0.06 -0.04 2.09 2.10 2bn6A21 GLU 669 HB3 -0.07 -0.05 0.08 -0.04 1.99 1.92 2bn6A21 GLU 669 HG2 -0.03 0.03 -0.02 -0.04 2.34 2.28 2bn6A21 GLU 669 HG3 -0.03 -0.01 -0.06 -0.04 2.34 2.20 2bn6A21 GLU 670 H -0.14 0.13 -0.05 -0.55 8.60 8.00 2bn6A21 GLU 670 HA -0.11 0.03 0.38 -0.75 4.29 3.84 2bn6A21 GLU 670 HB2 -0.43 0.08 0.10 -0.04 2.09 1.79 2bn6A21 GLU 670 HB3 -0.29 -0.01 0.07 -0.04 1.99 1.72 2bn6A21 GLU 670 HG2 -0.15 0.03 0.05 -0.04 2.34 2.23 2bn6A21 GLU 670 HG3 -0.11 -0.02 0.05 -0.04 2.34 2.23 2bn6A21 ALA 671 H -0.13 0.48 -0.71 -0.55 8.40 7.49 2bn6A21 ALA 671 HA 0.21 -0.04 0.32 -0.75 4.34 4.08 2bn6A21 ALA 671 HB3 0.13 0.05 -0.06 -0.04 1.41 1.49 2bn6A21 GLU 672 H -0.01 0.57 -0.28 -0.55 8.60 8.34 2bn6A21 GLU 672 HA 0.03 0.03 0.36 -0.75 4.29 3.95 2bn6A21 GLU 672 HB2 -0.01 0.11 0.20 -0.04 2.09 2.35 2bn6A21 GLU 672 HB3 0.01 -0.05 0.02 -0.04 1.99 1.92 2bn6A21 GLU 672 HG2 0.01 -0.05 0.08 -0.04 2.34 2.34 2bn6A21 GLU 672 HG3 -0.00 0.19 0.25 -0.04 2.34 2.73 2bn6A21 ALA 673 H -0.01 0.26 -0.21 -0.55 8.40 7.89 2bn6A21 ALA 673 HA 0.01 0.06 0.41 -0.75 4.34 4.07 2bn6A21 ALA 673 HB3 -0.01 0.01 0.12 -0.04 1.41 1.49 2bn6A21 ILE 674 H 0.05 0.37 -0.02 -0.55 8.25 8.10 2bn6A21 ILE 674 HA 0.03 -0.03 0.39 -0.75 4.18 3.83 2bn6A21 ILE 674 HB 0.18 -0.05 0.07 -0.04 1.89 2.05 2bn6A21 ILE 674 HG12 0.42 -0.06 -0.46 -0.04 1.49 1.35 2bn6A21 ILE 674 HG13 0.20 0.25 -0.44 -0.04 1.21 1.18 2bn6A21 ILE 674 HG23 0.26 0.01 0.05 -0.04 0.93 1.21 2bn6A21 ILE 674 HD13 0.16 -0.15 -0.04 -0.04 0.88 0.81 2bn6A21 GLU 675 H 0.07 0.45 -0.72 -0.55 8.60 7.86 2bn6A21 GLU 675 HA 0.09 0.11 0.61 -0.75 4.29 4.35 2bn6A21 GLU 675 HB2 0.07 0.23 0.10 -0.04 2.09 2.45 2bn6A21 GLU 675 HB3 0.05 0.00 0.04 -0.04 1.99 2.04 2bn6A21 GLU 675 HG2 0.06 -0.06 0.09 -0.04 2.34 2.38 2bn6A21 GLU 675 HG3 0.09 -0.05 0.09 -0.04 2.34 2.42 2bn6A21 LYS 676 H 0.04 0.84 -0.17 -0.55 8.42 8.58 2bn6A21 LYS 676 HA 0.04 0.11 0.76 -0.75 4.32 4.48 2bn6A21 LYS 676 HB2 0.02 0.15 0.24 -0.04 1.87 2.24 2bn6A21 LYS 676 HB3 0.02 -0.05 0.05 -0.04 1.79 1.77 2bn6A21 LYS 676 HG2 0.02 -0.00 0.10 -0.04 1.46 1.54 2bn6A21 LYS 676 HG3 0.02 -0.01 0.04 -0.04 1.46 1.46 2bn6A21 LYS 676 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 2bn6A21 LYS 676 HD3 0.02 -0.03 0.09 -0.04 1.68 1.73 2bn6A21 LYS 676 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 2bn6A21 LYS 676 HE3 0.01 -0.01 0.02 -0.04 2.99 2.96 2bn6A21 THR 677 H 0.05 0.37 -0.20 -0.55 8.28 7.94 2bn6A21 THR 677 HA 0.08 0.20 0.72 -0.75 4.39 4.64 2bn6A21 THR 677 HB 0.01 -0.08 -0.02 -0.04 4.32 4.19 2bn6A21 THR 677 HG23 0.05 0.01 0.02 -0.04 1.22 1.27 2bn6A21 LEU 678 H 0.09 0.36 -0.25 -0.55 8.37 8.02 2bn6A21 LEU 678 HA 0.20 -0.27 0.41 -0.75 4.35 3.93 2bn6A21 LEU 678 HB2 0.10 0.03 0.01 -0.04 1.64 1.74 2bn6A21 LEU 678 HB3 0.12 -0.13 -0.53 -0.04 1.64 1.06 2bn6A21 LEU 678 HG 0.07 0.17 -0.03 -0.04 1.64 1.82 2bn6A21 LEU 678 HD13 0.06 0.00 -0.20 -0.04 0.93 0.75 2bn6A21 LEU 678 HD23 0.08 0.04 0.02 -0.04 0.89 0.99 2bn6A21 LYS 679 H 0.07 0.17 -0.62 -0.55 8.42 7.48 2bn6A21 LYS 679 HA 0.03 0.06 0.31 -0.75 4.32 3.96 2bn6A21 LYS 679 HB2 0.04 0.18 -0.02 -0.04 1.87 2.03 2bn6A21 LYS 679 HB3 0.02 -0.03 0.05 -0.04 1.79 1.79 2bn6A21 LYS 679 HG2 0.03 -0.03 0.01 -0.04 1.46 1.44 2bn6A21 LYS 679 HG3 0.04 0.08 0.08 -0.04 1.46 1.61 2bn6A21 LYS 679 HD2 0.02 0.01 0.04 -0.04 1.69 1.72 2bn6A21 LYS 679 HD3 0.02 -0.03 0.02 -0.04 1.68 1.66 2bn6A21 LYS 679 HE2 0.02 -0.03 0.01 -0.04 2.99 2.95 2bn6A21 LYS 679 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 2bn6A21 ASN 680 H 0.07 0.20 -0.95 -0.55 8.53 7.30 2bn6A21 ASN 680 HA 0.01 -0.04 0.33 -0.75 4.76 4.30 2bn6A21 ASN 680 HB2 0.02 0.14 0.19 -0.04 2.88 3.19 2bn6A21 ASN 680 HB3 -0.12 -0.11 -0.04 -0.04 2.79 2.48 2bn6A21 ASN 680 HD21 0.14 0.17 0.15 -0.04 7.03 7.45 2bn6A21 ASN 680 HD22 0.08 -0.04 0.04 -0.04 7.74 7.78 2bn6A21 LYS 681 H -0.01 0.12 0.23 -0.55 8.42 8.20 2bn6A21 LYS 681 HA -0.02 0.22 0.88 -0.75 4.32 4.64 2bn6A21 LYS 681 HB2 -0.00 -0.05 0.06 -0.04 1.87 1.84 2bn6A21 LYS 681 HB3 -0.01 -0.09 -0.03 -0.04 1.79 1.63 2bn6A21 LYS 681 HG2 -0.01 -0.05 0.07 -0.04 1.46 1.43 2bn6A21 LYS 681 HG3 -0.00 0.37 -0.25 -0.04 1.46 1.54 2bn6A21 LYS 681 HD2 0.00 -0.08 -0.02 -0.04 1.69 1.56 2bn6A21 LYS 681 HD3 0.00 -0.05 -0.00 -0.04 1.68 1.58 2bn6A21 LYS 681 HE2 0.01 0.15 0.02 -0.04 2.99 3.14 2bn6A21 LYS 681 HE3 0.01 -0.05 0.01 -0.04 2.99 2.91 2bn6A21 GLN 682 H -0.02 0.25 0.14 -0.55 8.47 8.29 2bn6A21 GLN 682 HA -0.02 0.09 0.94 -0.75 4.36 4.62 2bn6A21 GLN 682 HB2 -0.02 -0.05 0.02 -0.04 2.15 2.06 2bn6A21 GLN 682 HB3 -0.04 0.07 -0.10 -0.04 2.02 1.91 2bn6A21 GLN 682 HG2 -0.04 0.17 0.04 -0.04 2.40 2.53 2bn6A21 GLN 682 HG3 -0.03 -0.06 0.24 -0.04 2.39 2.50 2bn6A21 GLN 682 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.88 2bn6A21 GLN 682 HE22 -0.02 -0.03 0.09 -0.04 7.69 7.70 2bn6A21 ASN 683 H -0.01 0.18 0.03 -0.55 8.53 8.18 2bn6A21 ASN 683 HA -0.01 0.04 0.20 -0.75 4.76 4.23 2bn6A21 ASN 683 HB2 -0.01 0.24 -0.18 -0.04 2.88 2.89 2bn6A21 ASN 683 HB3 -0.01 -0.00 0.10 -0.04 2.79 2.83 2bn6A21 ASN 683 HD21 -0.01 0.00 0.05 -0.04 7.03 7.03 2bn6A21 ASN 683 HD22 -0.01 0.00 0.01 -0.04 7.74 7.70