============================================================================= 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 9.698 -0.872 5.893 -99.200 -91.000 TRP 8 1.040 3.241 -6.722 1.648 -99.200 -91.000 TRP6 8 1.020 5.556 -6.818 1.251 -99.200 -91.000 TYR 11 0.840 -0.211 -6.491 -2.532 -99.200 -91.000 TYR 12 0.840 -2.312 -4.176 0.312 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bn6A15 GLY 651 HA2 0.05 -0.29 0.32 -0.51 4.01 3.57 2bn6A15 GLY 651 HA3 0.04 -0.00 0.12 -0.51 4.01 3.66 2bn6A15 ALA 652 H 0.13 -0.07 0.17 -0.55 8.40 8.09 2bn6A15 ALA 652 HA 0.08 0.27 0.91 -0.75 4.34 4.85 2bn6A15 ALA 652 HB3 0.13 -0.01 -0.00 -0.04 1.41 1.49 2bn6A15 ASP 653 H 0.13 -0.08 0.16 -0.55 8.40 8.07 2bn6A15 ASP 653 HA -0.07 -0.01 0.48 -0.75 4.63 4.27 2bn6A15 ASP 653 HB2 0.07 0.31 0.08 -0.04 2.71 3.13 2bn6A15 ASP 653 HB3 0.04 -0.10 0.05 -0.04 2.70 2.65 2bn6A15 TYR 654 H -0.49 0.04 0.20 -0.55 8.29 7.50 2bn6A15 TYR 654 HA 0.13 0.29 0.93 -0.75 4.56 5.15 2bn6A15 TYR 654 HB2 -0.17 0.03 -0.03 -0.04 3.06 2.85 2bn6A15 TYR 654 HB3 -0.02 0.14 -0.08 -0.04 2.98 2.97 2bn6A15 TYR 654 HD2 -0.08 -0.04 -0.18 -0.04 7.15 6.82 2bn6A15 TYR 654 HE2 -0.03 -0.04 0.05 -0.04 6.85 6.78 2bn6A15 SER 655 H -0.88 0.19 0.10 -0.55 8.46 7.31 2bn6A15 SER 655 HA -0.04 0.12 0.51 -0.75 4.49 4.33 2bn6A15 SER 655 HB2 -0.38 0.08 -0.47 -0.04 3.95 3.14 2bn6A15 SER 655 HB3 -0.13 0.08 0.18 -0.04 3.93 4.01 2bn6A15 ALA 656 H 0.08 0.04 -1.15 -0.55 8.40 6.82 2bn6A15 ALA 656 HA 0.06 0.26 0.82 -0.75 4.34 4.73 2bn6A15 ALA 656 HB3 0.02 0.04 -0.08 -0.04 1.41 1.34 2bn6A15 GLN 657 H 0.29 0.19 -0.04 -0.55 8.47 8.36 2bn6A15 GLN 657 HA 0.04 0.12 0.42 -0.75 4.36 4.19 2bn6A15 GLN 657 HB2 0.13 0.07 0.11 -0.04 2.15 2.42 2bn6A15 GLN 657 HB3 0.41 0.11 0.11 -0.04 2.02 2.60 2bn6A15 GLN 657 HG2 -0.71 0.02 -0.03 -0.04 2.40 1.64 2bn6A15 GLN 657 HG3 -0.29 -0.05 0.14 -0.04 2.39 2.15 2bn6A15 GLN 657 HE21 -0.07 -0.04 0.03 -0.04 6.97 6.84 2bn6A15 GLN 657 HE22 -0.05 0.04 0.01 -0.04 7.69 7.65 2bn6A15 TRP 658 H 0.64 0.10 -0.43 -0.55 7.97 7.73 2bn6A15 TRP 658 HA 0.05 0.20 0.71 -0.75 4.62 4.83 2bn6A15 TRP 658 HB2 0.04 0.00 -0.01 -0.04 3.23 3.23 2bn6A15 TRP 658 HB3 -0.02 0.03 -0.07 -0.04 3.23 3.13 2bn6A15 TRP 658 HD1 0.11 0.00 -0.02 -0.04 7.22 7.27 2bn6A15 TRP 658 HE1 -0.03 0.02 -0.02 -0.04 10.20 10.13 2bn6A15 TRP 658 HE3 -0.01 -0.17 0.07 -0.04 7.59 7.43 2bn6A15 TRP 658 HZ2 -0.04 0.01 -0.02 -0.04 7.44 7.35 2bn6A15 TRP 658 HZ3 0.01 0.02 0.09 -0.04 7.13 7.20 2bn6A15 TRP 658 HH2 -0.02 0.03 0.00 -0.04 7.19 7.16 2bn6A15 ALA 659 H 0.26 0.05 -0.47 -0.55 8.40 7.69 2bn6A15 ALA 659 HA 0.31 0.06 0.49 -0.75 4.34 4.45 2bn6A15 ALA 659 HB3 0.14 0.15 0.03 -0.04 1.41 1.68 2bn6A15 GLU 660 H 0.12 0.09 -0.71 -0.55 8.60 7.55 2bn6A15 GLU 660 HA 0.05 0.17 0.75 -0.75 4.29 4.51 2bn6A15 GLU 660 HB2 0.03 -0.02 0.01 -0.04 2.09 2.06 2bn6A15 GLU 660 HB3 0.05 0.17 0.02 -0.04 1.99 2.18 2bn6A15 GLU 660 HG2 0.01 -0.06 0.01 -0.04 2.34 2.27 2bn6A15 GLU 660 HG3 0.04 0.02 0.04 -0.04 2.34 2.40 2bn6A15 TYR 661 H 0.19 0.25 -0.18 -0.55 8.29 8.01 2bn6A15 TYR 661 HA -0.07 0.15 0.51 -0.75 4.56 4.39 2bn6A15 TYR 661 HB2 -0.15 0.00 0.10 -0.04 3.06 2.97 2bn6A15 TYR 661 HB3 -0.23 0.11 0.13 -0.04 2.98 2.95 2bn6A15 TYR 661 HD2 -0.29 -0.06 0.07 -0.04 7.15 6.83 2bn6A15 TYR 661 HE2 -0.47 -0.07 0.05 -0.04 6.85 6.32 2bn6A15 TYR 662 H -0.31 0.22 -0.52 -0.55 8.29 7.13 2bn6A15 TYR 662 HA -0.50 0.10 0.35 -0.75 4.56 3.75 2bn6A15 TYR 662 HB2 -0.13 0.05 -0.09 -0.04 3.06 2.85 2bn6A15 TYR 662 HB3 -0.15 0.04 -0.33 -0.04 2.98 2.50 2bn6A15 TYR 662 HD2 -0.29 -0.08 -0.09 -0.04 7.15 6.65 2bn6A15 TYR 662 HE2 0.11 -0.03 -0.09 -0.04 6.85 6.80 2bn6A15 ARG 663 H 0.02 0.29 -0.63 -0.55 8.46 7.58 2bn6A15 ARG 663 HA 0.01 -0.11 0.31 -0.75 4.34 3.80 2bn6A15 ARG 663 HB2 0.02 0.27 0.07 -0.04 1.90 2.22 2bn6A15 ARG 663 HB3 0.01 0.01 -0.00 -0.04 1.80 1.78 2bn6A15 ARG 663 HG2 0.02 0.01 0.06 -0.04 1.67 1.71 2bn6A15 ARG 663 HG3 0.02 -0.15 0.09 -0.04 1.67 1.59 2bn6A15 ARG 663 HD2 0.05 -0.04 0.08 -0.04 3.22 3.26 2bn6A15 ARG 663 HD3 0.04 0.11 0.20 -0.04 3.22 3.54 2bn6A15 SER 664 H -0.02 0.21 -0.92 -0.55 8.46 7.19 2bn6A15 SER 664 HA 0.00 0.21 0.93 -0.75 4.49 4.87 2bn6A15 SER 664 HB2 0.01 -0.01 0.05 -0.04 3.95 3.96 2bn6A15 SER 664 HB3 0.01 0.01 -0.03 -0.04 3.93 3.88 2bn6A15 VAL 665 H -0.03 0.22 -0.04 -0.55 8.24 7.83 2bn6A15 VAL 665 HA 0.00 0.20 0.74 -0.75 4.13 4.33 2bn6A15 VAL 665 HB 0.02 0.03 0.07 -0.04 2.12 2.20 2bn6A15 VAL 665 HG13 -0.06 0.01 -0.01 -0.04 0.97 0.87 2bn6A15 VAL 665 HG23 0.03 0.00 0.09 -0.04 0.95 1.03 2bn6A15 GLY 666 H -0.01 0.21 -0.80 -0.55 8.43 7.29 2bn6A15 GLY 666 HA2 -0.02 0.10 0.36 -0.51 4.01 3.94 2bn6A15 GLY 666 HA3 -0.02 0.01 0.25 -0.51 4.01 3.73 2bn6A15 LYS 667 H -0.03 0.63 -0.25 -0.55 8.42 8.22 2bn6A15 LYS 667 HA -0.12 0.18 0.89 -0.75 4.32 4.51 2bn6A15 LYS 667 HB2 -0.03 -0.04 0.06 -0.04 1.87 1.81 2bn6A15 LYS 667 HB3 -0.55 -0.11 0.09 -0.04 1.79 1.18 2bn6A15 LYS 667 HG2 -0.13 0.10 -0.17 -0.04 1.46 1.22 2bn6A15 LYS 667 HG3 -0.06 0.17 -0.12 -0.04 1.46 1.41 2bn6A15 LYS 667 HD2 -0.81 -0.06 -0.03 -0.04 1.69 0.76 2bn6A15 LYS 667 HD3 -0.31 -0.03 -0.00 -0.04 1.68 1.30 2bn6A15 LYS 667 HE2 -0.04 0.00 -0.01 -0.04 2.99 2.90 2bn6A15 LYS 667 HE3 0.01 0.08 -0.01 -0.04 2.99 3.03 2bn6A15 ILE 668 H -0.02 0.18 -0.21 -0.55 8.25 7.65 2bn6A15 ILE 668 HA 0.03 0.06 0.14 -0.75 4.18 3.66 2bn6A15 ILE 668 HB 0.00 0.10 0.13 -0.04 1.89 2.08 2bn6A15 ILE 668 HG12 0.00 -0.00 -0.30 -0.04 1.49 1.15 2bn6A15 ILE 668 HG13 0.01 0.01 0.03 -0.04 1.21 1.22 2bn6A15 ILE 668 HG23 -0.01 -0.02 -0.04 -0.04 0.93 0.82 2bn6A15 ILE 668 HD13 0.00 0.02 -0.00 -0.04 0.88 0.86 2bn6A15 GLU 669 H -0.03 0.12 -0.38 -0.55 8.60 7.76 2bn6A15 GLU 669 HA -0.02 0.13 0.44 -0.75 4.29 4.08 2bn6A15 GLU 669 HB2 -0.03 0.03 0.05 -0.04 2.09 2.11 2bn6A15 GLU 669 HB3 -0.05 -0.02 0.06 -0.04 1.99 1.94 2bn6A15 GLU 669 HG2 -0.02 -0.00 0.01 -0.04 2.34 2.29 2bn6A15 GLU 669 HG3 -0.02 0.03 -0.01 -0.04 2.34 2.31 2bn6A15 GLU 670 H -0.10 0.11 -0.12 -0.55 8.60 7.95 2bn6A15 GLU 670 HA -0.08 0.06 0.39 -0.75 4.29 3.91 2bn6A15 GLU 670 HB2 -0.16 0.01 0.13 -0.04 2.09 2.02 2bn6A15 GLU 670 HB3 -0.38 0.08 0.03 -0.04 1.99 1.68 2bn6A15 GLU 670 HG2 -0.28 0.02 0.00 -0.04 2.34 2.04 2bn6A15 GLU 670 HG3 -0.12 -0.06 0.14 -0.04 2.34 2.27 2bn6A15 ALA 671 H -0.06 0.43 -0.68 -0.55 8.40 7.55 2bn6A15 ALA 671 HA 0.28 -0.03 0.39 -0.75 4.34 4.23 2bn6A15 ALA 671 HB3 0.15 0.05 0.04 -0.04 1.41 1.61 2bn6A15 GLU 672 H 0.02 0.49 -0.14 -0.55 8.60 8.42 2bn6A15 GLU 672 HA 0.03 0.01 0.37 -0.75 4.29 3.95 2bn6A15 GLU 672 HB2 0.00 0.17 0.16 -0.04 2.09 2.38 2bn6A15 GLU 672 HB3 0.01 -0.04 0.06 -0.04 1.99 1.97 2bn6A15 GLU 672 HG2 0.01 0.09 0.16 -0.04 2.34 2.56 2bn6A15 GLU 672 HG3 0.00 -0.04 0.11 -0.04 2.34 2.37 2bn6A15 ALA 673 H 0.01 0.26 -0.57 -0.55 8.40 7.55 2bn6A15 ALA 673 HA 0.01 0.07 0.45 -0.75 4.34 4.11 2bn6A15 ALA 673 HB3 0.00 -0.00 0.13 -0.04 1.41 1.50 2bn6A15 ILE 674 H 0.07 0.37 0.09 -0.55 8.25 8.23 2bn6A15 ILE 674 HA 0.05 0.03 0.40 -0.75 4.18 3.90 2bn6A15 ILE 674 HB 0.14 -0.04 0.10 -0.04 1.89 2.05 2bn6A15 ILE 674 HG12 0.48 -0.04 -0.26 -0.04 1.49 1.63 2bn6A15 ILE 674 HG13 0.21 0.25 -0.19 -0.04 1.21 1.43 2bn6A15 ILE 674 HG23 0.25 0.02 0.07 -0.04 0.93 1.22 2bn6A15 ILE 674 HD13 0.17 -0.13 -0.13 -0.04 0.88 0.75 2bn6A15 GLU 675 H 0.07 0.52 -0.62 -0.55 8.60 8.02 2bn6A15 GLU 675 HA 0.03 0.16 0.48 -0.75 4.29 4.21 2bn6A15 GLU 675 HB2 0.04 0.09 0.16 -0.04 2.09 2.35 2bn6A15 GLU 675 HB3 0.02 -0.02 -0.04 -0.04 1.99 1.91 2bn6A15 GLU 675 HG2 0.04 -0.07 0.07 -0.04 2.34 2.34 2bn6A15 GLU 675 HG3 0.07 0.01 -0.12 -0.04 2.34 2.25 2bn6A15 LYS 676 H 0.01 0.62 -0.16 -0.55 8.42 8.34 2bn6A15 LYS 676 HA -0.01 0.00 0.44 -0.75 4.32 4.00 2bn6A15 LYS 676 HB2 0.00 0.15 0.26 -0.04 1.87 2.24 2bn6A15 LYS 676 HB3 0.00 -0.01 0.03 -0.04 1.79 1.77 2bn6A15 LYS 676 HG2 0.00 -0.02 0.07 -0.04 1.46 1.46 2bn6A15 LYS 676 HG3 -0.00 -0.02 0.12 -0.04 1.46 1.52 2bn6A15 LYS 676 HD2 -0.00 -0.03 0.08 -0.04 1.69 1.69 2bn6A15 LYS 676 HD3 -0.00 0.05 0.06 -0.04 1.68 1.75 2bn6A15 LYS 676 HE2 0.00 -0.01 0.03 -0.04 2.99 2.97 2bn6A15 LYS 676 HE3 0.00 -0.02 0.02 -0.04 2.99 2.95 2bn6A15 THR 677 H -0.02 0.43 -0.55 -0.55 8.28 7.58 2bn6A15 THR 677 HA -0.00 0.17 0.61 -0.75 4.39 4.42 2bn6A15 THR 677 HB 0.01 -0.13 0.04 -0.04 4.32 4.20 2bn6A15 THR 677 HG23 0.06 -0.00 0.04 -0.04 1.22 1.28 2bn6A15 LEU 678 H -0.13 0.57 -0.29 -0.55 8.37 7.98 2bn6A15 LEU 678 HA -0.77 -0.29 0.61 -0.75 4.35 3.15 2bn6A15 LEU 678 HB2 -0.18 -0.32 -0.22 -0.04 1.64 0.88 2bn6A15 LEU 678 HB3 -0.11 0.36 -0.28 -0.04 1.64 1.57 2bn6A15 LEU 678 HG -0.08 0.15 -0.22 -0.04 1.64 1.45 2bn6A15 LEU 678 HD13 -0.06 -0.05 -0.16 -0.04 0.93 0.62 2bn6A15 LEU 678 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.83 2bn6A15 LYS 679 H -0.10 0.28 -0.39 -0.55 8.42 7.66 2bn6A15 LYS 679 HA -0.05 0.01 0.34 -0.75 4.32 3.86 2bn6A15 LYS 679 HB2 -0.03 0.21 0.14 -0.04 1.87 2.15 2bn6A15 LYS 679 HB3 -0.01 0.00 0.13 -0.04 1.79 1.87 2bn6A15 LYS 679 HG2 -0.03 -0.01 -0.02 -0.04 1.46 1.37 2bn6A15 LYS 679 HG3 -0.01 0.01 0.03 -0.04 1.46 1.44 2bn6A15 LYS 679 HD2 -0.01 0.00 -0.05 -0.04 1.69 1.60 2bn6A15 LYS 679 HD3 -0.02 -0.02 -0.07 -0.04 1.68 1.53 2bn6A15 LYS 679 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 2bn6A15 LYS 679 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.89 2bn6A15 ASN 680 H -0.06 0.64 0.31 -0.55 8.53 8.87 2bn6A15 ASN 680 HA 0.10 0.14 0.49 -0.75 4.76 4.73 2bn6A15 ASN 680 HB2 0.20 -0.01 0.19 -0.04 2.88 3.21 2bn6A15 ASN 680 HB3 0.10 -0.17 0.30 -0.04 2.79 2.98 2bn6A15 ASN 680 HD21 0.08 0.07 -0.03 -0.04 7.03 7.11 2bn6A15 ASN 680 HD22 0.11 -0.14 0.03 -0.04 7.74 7.70 2bn6A15 LYS 681 H 0.03 0.12 0.15 -0.55 8.42 8.16 2bn6A15 LYS 681 HA 0.02 0.11 0.68 -0.75 4.32 4.37 2bn6A15 LYS 681 HB2 0.04 -0.14 0.01 -0.04 1.87 1.74 2bn6A15 LYS 681 HB3 0.02 0.13 -0.04 -0.04 1.79 1.87 2bn6A15 LYS 681 HG2 0.02 0.08 0.17 -0.04 1.46 1.69 2bn6A15 LYS 681 HG3 0.03 -0.06 -0.19 -0.04 1.46 1.20 2bn6A15 LYS 681 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.61 2bn6A15 LYS 681 HD3 0.02 0.04 0.01 -0.04 1.68 1.71 2bn6A15 LYS 681 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 2bn6A15 LYS 681 HE3 0.02 0.04 0.04 -0.04 2.99 3.04 2bn6A15 GLN 682 H 0.01 0.12 0.10 -0.55 8.47 8.15 2bn6A15 GLN 682 HA 0.01 0.10 0.61 -0.75 4.36 4.33 2bn6A15 GLN 682 HB2 0.01 -0.01 0.09 -0.04 2.15 2.19 2bn6A15 GLN 682 HB3 0.01 0.01 -0.05 -0.04 2.02 1.95 2bn6A15 GLN 682 HG2 0.00 -0.01 0.02 -0.04 2.40 2.38 2bn6A15 GLN 682 HG3 0.00 -0.00 0.00 -0.04 2.39 2.35 2bn6A15 GLN 682 HE21 0.00 -0.07 -0.07 -0.04 6.97 6.80 2bn6A15 GLN 682 HE22 0.00 0.17 -0.03 -0.04 7.69 7.79 2bn6A15 ASN 683 H 0.01 0.14 0.07 -0.55 8.53 8.21 2bn6A15 ASN 683 HA 0.01 0.27 0.69 -0.75 4.76 4.98 2bn6A15 ASN 683 HB2 0.01 -0.03 0.09 -0.04 2.88 2.91 2bn6A15 ASN 683 HB3 0.01 -0.01 0.06 -0.04 2.79 2.81 2bn6A15 ASN 683 HD21 0.01 -0.10 -0.01 -0.04 7.03 6.90 2bn6A15 ASN 683 HD22 0.02 0.15 -0.04 -0.04 7.74 7.82