============================================================================= 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 9.302 -1.334 6.244 -99.200 -91.000 TRP 8 1.040 2.538 -7.329 1.395 -99.200 -91.000 TRP6 8 1.020 0.608 -7.548 0.063 -99.200 -91.000 TYR 11 0.840 2.142 -7.077 -5.099 -99.200 -91.000 TYR 12 0.840 -0.733 1.068 -1.750 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bn6A25 GLY 651 HA2 0.03 0.00 0.14 -0.51 4.01 3.68 2bn6A25 GLY 651 HA3 0.04 -0.11 0.20 -0.51 4.01 3.63 2bn6A25 ALA 652 H 0.07 0.06 -0.06 -0.55 8.40 7.92 2bn6A25 ALA 652 HA 0.10 0.18 0.60 -0.75 4.34 4.47 2bn6A25 ALA 652 HB3 0.26 -0.00 -0.06 -0.04 1.41 1.57 2bn6A25 ASP 653 H 0.15 0.13 -0.02 -0.55 8.40 8.11 2bn6A25 ASP 653 HA -0.03 0.03 0.39 -0.75 4.63 4.26 2bn6A25 ASP 653 HB2 0.06 0.25 0.02 -0.04 2.71 3.00 2bn6A25 ASP 653 HB3 0.03 -0.06 0.06 -0.04 2.70 2.68 2bn6A25 TYR 654 H -0.39 0.05 0.13 -0.55 8.29 7.53 2bn6A25 TYR 654 HA 0.06 0.25 0.89 -0.75 4.56 5.01 2bn6A25 TYR 654 HB2 0.08 0.02 -0.03 -0.04 3.06 3.09 2bn6A25 TYR 654 HB3 0.05 0.16 -0.12 -0.04 2.98 3.03 2bn6A25 TYR 654 HD2 0.05 -0.03 -0.26 -0.04 7.15 6.87 2bn6A25 TYR 654 HE2 0.03 -0.02 0.02 -0.04 6.85 6.84 2bn6A25 SER 655 H -0.84 0.19 0.09 -0.55 8.46 7.35 2bn6A25 SER 655 HA 0.11 0.12 0.48 -0.75 4.49 4.44 2bn6A25 SER 655 HB2 -0.36 0.16 -0.35 -0.04 3.95 3.35 2bn6A25 SER 655 HB3 -0.10 0.02 -0.11 -0.04 3.93 3.70 2bn6A25 ALA 656 H 0.01 0.02 -1.20 -0.55 8.40 6.69 2bn6A25 ALA 656 HA 0.01 0.28 0.86 -0.75 4.34 4.74 2bn6A25 ALA 656 HB3 -0.02 0.03 -0.05 -0.04 1.41 1.33 2bn6A25 GLN 657 H 0.07 0.16 0.00 -0.55 8.47 8.15 2bn6A25 GLN 657 HA 0.04 0.14 0.49 -0.75 4.36 4.27 2bn6A25 GLN 657 HB2 0.03 0.06 0.10 -0.04 2.15 2.31 2bn6A25 GLN 657 HB3 0.07 0.07 0.18 -0.04 2.02 2.30 2bn6A25 GLN 657 HG2 -0.09 0.01 -0.32 -0.04 2.40 1.96 2bn6A25 GLN 657 HG3 0.04 -0.01 -0.03 -0.04 2.39 2.35 2bn6A25 GLN 657 HE21 -0.28 -0.02 -0.05 -0.04 6.97 6.57 2bn6A25 GLN 657 HE22 -0.10 0.03 -0.00 -0.04 7.69 7.57 2bn6A25 TRP 658 H 0.26 0.31 -0.09 -0.55 7.97 7.90 2bn6A25 TRP 658 HA 0.07 0.14 0.56 -0.75 4.62 4.64 2bn6A25 TRP 658 HB2 0.03 0.09 0.10 -0.04 3.23 3.41 2bn6A25 TRP 658 HB3 0.04 0.03 -0.01 -0.04 3.23 3.26 2bn6A25 TRP 658 HD1 0.00 0.02 -0.00 -0.04 7.22 7.20 2bn6A25 TRP 658 HE1 -0.05 0.02 -0.01 -0.04 10.20 10.12 2bn6A25 TRP 658 HE3 0.05 -0.09 0.08 -0.04 7.59 7.59 2bn6A25 TRP 658 HZ2 -0.09 0.02 -0.01 -0.04 7.44 7.32 2bn6A25 TRP 658 HZ3 0.05 -0.05 -0.10 -0.04 7.13 6.99 2bn6A25 TRP 658 HH2 -0.08 0.03 -0.02 -0.04 7.19 7.07 2bn6A25 ALA 659 H 0.13 0.16 -1.17 -0.55 8.40 6.97 2bn6A25 ALA 659 HA -0.07 0.14 0.74 -0.75 4.34 4.39 2bn6A25 ALA 659 HB3 0.06 0.01 -0.05 -0.04 1.41 1.39 2bn6A25 GLU 660 H -0.06 0.29 -0.18 -0.55 8.60 8.11 2bn6A25 GLU 660 HA -0.35 0.11 0.53 -0.75 4.29 3.84 2bn6A25 GLU 660 HB2 -0.21 0.12 0.12 -0.04 2.09 2.07 2bn6A25 GLU 660 HB3 -0.26 -0.01 0.05 -0.04 1.99 1.73 2bn6A25 GLU 660 HG2 -0.14 -0.02 -0.01 -0.04 2.34 2.13 2bn6A25 GLU 660 HG3 -0.09 0.16 0.06 -0.04 2.34 2.43 2bn6A25 TYR 661 H 0.25 0.16 -0.43 -0.55 8.29 7.72 2bn6A25 TYR 661 HA 0.03 0.16 0.51 -0.75 4.56 4.50 2bn6A25 TYR 661 HB2 0.50 0.07 -0.06 -0.04 3.06 3.53 2bn6A25 TYR 661 HB3 0.23 0.00 0.03 -0.04 2.98 3.20 2bn6A25 TYR 661 HD2 -0.09 0.03 0.07 -0.04 7.15 7.12 2bn6A25 TYR 661 HE2 -0.20 0.03 0.00 -0.04 6.85 6.65 2bn6A25 TYR 662 H -0.07 0.24 -0.66 -0.55 8.29 7.24 2bn6A25 TYR 662 HA 0.14 0.12 0.47 -0.75 4.56 4.54 2bn6A25 TYR 662 HB2 0.05 0.11 -0.11 -0.04 3.06 3.07 2bn6A25 TYR 662 HB3 0.09 0.08 -0.01 -0.04 2.98 3.10 2bn6A25 TYR 662 HD2 0.05 0.02 -0.18 -0.04 7.15 7.01 2bn6A25 TYR 662 HE2 0.03 -0.02 -0.05 -0.04 6.85 6.77 2bn6A25 ARG 663 H 0.16 0.32 -0.33 -0.55 8.46 8.07 2bn6A25 ARG 663 HA 0.23 0.00 0.45 -0.75 4.34 4.27 2bn6A25 ARG 663 HB2 0.14 0.01 0.15 -0.04 1.90 2.16 2bn6A25 ARG 663 HB3 0.45 0.02 0.05 -0.04 1.80 2.27 2bn6A25 ARG 663 HG2 -0.05 0.16 -0.03 -0.04 1.67 1.72 2bn6A25 ARG 663 HG3 0.02 0.00 -0.07 -0.04 1.67 1.57 2bn6A25 ARG 663 HD2 0.20 -0.03 0.01 -0.04 3.22 3.36 2bn6A25 ARG 663 HD3 -0.17 0.03 0.05 -0.04 3.22 3.09 2bn6A25 SER 664 H 0.13 0.03 -1.02 -0.55 8.46 7.05 2bn6A25 SER 664 HA 0.04 0.24 0.95 -0.75 4.49 4.97 2bn6A25 SER 664 HB2 0.01 0.00 -0.05 -0.04 3.95 3.88 2bn6A25 SER 664 HB3 -0.03 0.05 -0.01 -0.04 3.93 3.90 2bn6A25 VAL 665 H 0.15 0.29 -0.02 -0.55 8.24 8.11 2bn6A25 VAL 665 HA 0.08 0.22 0.77 -0.75 4.13 4.45 2bn6A25 VAL 665 HB 0.12 0.00 0.19 -0.04 2.12 2.39 2bn6A25 VAL 665 HG13 0.18 -0.01 -0.00 -0.04 0.97 1.09 2bn6A25 VAL 665 HG23 0.20 -0.04 0.06 -0.04 0.95 1.13 2bn6A25 GLY 666 H 0.07 0.19 -0.74 -0.55 8.43 7.41 2bn6A25 GLY 666 HA2 0.04 0.12 0.39 -0.51 4.01 4.05 2bn6A25 GLY 666 HA3 0.05 0.01 0.25 -0.51 4.01 3.81 2bn6A25 LYS 667 H 0.12 0.31 -0.19 -0.55 8.42 8.10 2bn6A25 LYS 667 HA 0.04 0.15 0.90 -0.75 4.32 4.66 2bn6A25 LYS 667 HB2 0.16 0.07 0.07 -0.04 1.87 2.13 2bn6A25 LYS 667 HB3 0.20 -0.18 0.15 -0.04 1.79 1.93 2bn6A25 LYS 667 HG2 0.04 -0.04 0.01 -0.04 1.46 1.43 2bn6A25 LYS 667 HG3 0.03 -0.01 0.10 -0.04 1.46 1.53 2bn6A25 LYS 667 HD2 0.07 0.17 -0.06 -0.04 1.69 1.83 2bn6A25 LYS 667 HD3 0.11 -0.00 -0.04 -0.04 1.68 1.71 2bn6A25 LYS 667 HE2 0.02 0.03 -0.01 -0.04 2.99 2.99 2bn6A25 LYS 667 HE3 -0.05 -0.02 -0.01 -0.04 2.99 2.86 2bn6A25 ILE 668 H 0.05 0.12 -0.27 -0.55 8.25 7.61 2bn6A25 ILE 668 HA -0.04 0.05 0.18 -0.75 4.18 3.61 2bn6A25 ILE 668 HB -0.00 0.02 -0.04 -0.04 1.89 1.82 2bn6A25 ILE 668 HG12 0.05 0.09 0.04 -0.04 1.49 1.63 2bn6A25 ILE 668 HG13 0.09 -0.06 0.07 -0.04 1.21 1.26 2bn6A25 ILE 668 HG23 -0.01 0.02 0.00 -0.04 0.93 0.90 2bn6A25 ILE 668 HD13 0.03 -0.00 -0.03 -0.04 0.88 0.84 2bn6A25 GLU 669 H -0.03 0.10 -0.52 -0.55 8.60 7.59 2bn6A25 GLU 669 HA -0.08 0.18 0.65 -0.75 4.29 4.30 2bn6A25 GLU 669 HB2 -0.04 0.05 0.02 -0.04 2.09 2.08 2bn6A25 GLU 669 HB3 -0.03 0.04 0.03 -0.04 1.99 1.99 2bn6A25 GLU 669 HG2 -0.02 -0.10 0.09 -0.04 2.34 2.27 2bn6A25 GLU 669 HG3 -0.03 0.05 -0.00 -0.04 2.34 2.31 2bn6A25 GLU 670 H -0.05 0.10 -0.02 -0.55 8.60 8.09 2bn6A25 GLU 670 HA -0.07 0.08 0.42 -0.75 4.29 3.96 2bn6A25 GLU 670 HB2 -0.03 0.02 0.16 -0.04 2.09 2.20 2bn6A25 GLU 670 HB3 -0.02 0.06 0.09 -0.04 1.99 2.08 2bn6A25 GLU 670 HG2 -0.07 -0.01 0.03 -0.04 2.34 2.25 2bn6A25 GLU 670 HG3 -0.06 -0.02 0.14 -0.04 2.34 2.36 2bn6A25 ALA 671 H -0.20 0.42 -0.71 -0.55 8.40 7.37 2bn6A25 ALA 671 HA -0.45 -0.03 0.34 -0.75 4.34 3.45 2bn6A25 ALA 671 HB3 -1.62 0.09 -0.08 -0.04 1.41 -0.24 2bn6A25 GLU 672 H -0.24 0.45 -0.26 -0.55 8.60 8.01 2bn6A25 GLU 672 HA -0.14 0.02 0.32 -0.75 4.29 3.74 2bn6A25 GLU 672 HB2 -0.09 0.14 0.11 -0.04 2.09 2.21 2bn6A25 GLU 672 HB3 -0.07 -0.02 0.03 -0.04 1.99 1.89 2bn6A25 GLU 672 HG2 -0.13 0.05 0.13 -0.04 2.34 2.35 2bn6A25 GLU 672 HG3 -0.07 -0.01 0.09 -0.04 2.34 2.31 2bn6A25 ALA 673 H -0.10 0.35 -0.58 -0.55 8.40 7.52 2bn6A25 ALA 673 HA -0.04 0.09 0.57 -0.75 4.34 4.20 2bn6A25 ALA 673 HB3 -0.05 0.01 0.11 -0.04 1.41 1.43 2bn6A25 ILE 674 H -0.03 0.39 0.13 -0.55 8.25 8.19 2bn6A25 ILE 674 HA 0.02 0.04 0.52 -0.75 4.18 4.00 2bn6A25 ILE 674 HB -0.04 -0.02 0.08 -0.04 1.89 1.87 2bn6A25 ILE 674 HG12 0.35 0.18 0.03 -0.04 1.49 2.01 2bn6A25 ILE 674 HG13 0.48 0.07 -0.36 -0.04 1.21 1.36 2bn6A25 ILE 674 HG23 0.07 0.01 0.09 -0.04 0.93 1.06 2bn6A25 ILE 674 HD13 0.17 0.01 -0.36 -0.04 0.88 0.66 2bn6A25 GLU 675 H 0.01 0.67 -0.28 -0.55 8.60 8.45 2bn6A25 GLU 675 HA 0.17 0.18 0.68 -0.75 4.29 4.57 2bn6A25 GLU 675 HB2 -0.07 0.12 -0.09 -0.04 2.09 2.00 2bn6A25 GLU 675 HB3 -0.01 0.03 -0.08 -0.04 1.99 1.88 2bn6A25 GLU 675 HG2 0.31 0.00 0.05 -0.04 2.34 2.66 2bn6A25 GLU 675 HG3 0.15 -0.02 -0.04 -0.04 2.34 2.39 2bn6A25 LYS 676 H -0.00 0.31 -0.37 -0.55 8.42 7.81 2bn6A25 LYS 676 HA -0.00 0.08 0.60 -0.75 4.32 4.25 2bn6A25 LYS 676 HB2 -0.02 0.20 0.23 -0.04 1.87 2.25 2bn6A25 LYS 676 HB3 -0.01 0.11 0.18 -0.04 1.79 2.03 2bn6A25 LYS 676 HG2 -0.00 -0.01 0.06 -0.04 1.46 1.46 2bn6A25 LYS 676 HG3 0.00 -0.06 0.16 -0.04 1.46 1.51 2bn6A25 LYS 676 HD2 -0.01 0.00 0.09 -0.04 1.69 1.74 2bn6A25 LYS 676 HD3 -0.01 0.01 0.06 -0.04 1.68 1.69 2bn6A25 LYS 676 HE2 0.00 -0.03 0.08 -0.04 2.99 3.00 2bn6A25 LYS 676 HE3 -0.00 -0.00 0.05 -0.04 2.99 2.99 2bn6A25 THR 677 H 0.00 0.26 -0.44 -0.55 8.28 7.55 2bn6A25 THR 677 HA 0.03 0.17 0.69 -0.75 4.39 4.53 2bn6A25 THR 677 HB 0.05 -0.11 0.07 -0.04 4.32 4.30 2bn6A25 THR 677 HG23 0.14 0.00 0.04 -0.04 1.22 1.36 2bn6A25 LEU 678 H -0.05 0.27 -0.66 -0.55 8.37 7.38 2bn6A25 LEU 678 HA -0.31 -0.18 0.49 -0.75 4.35 3.60 2bn6A25 LEU 678 HB2 -0.01 0.18 0.11 -0.04 1.64 1.88 2bn6A25 LEU 678 HB3 -0.03 0.09 -0.04 -0.04 1.64 1.62 2bn6A25 LEU 678 HG -0.09 -0.30 -0.67 -0.04 1.64 0.54 2bn6A25 LEU 678 HD13 0.03 0.06 0.06 -0.04 0.93 1.03 2bn6A25 LEU 678 HD23 -0.05 -0.01 -0.02 -0.04 0.89 0.76 2bn6A25 LYS 679 H -0.04 0.20 -0.35 -0.55 8.42 7.67 2bn6A25 LYS 679 HA -0.01 0.02 0.30 -0.75 4.32 3.87 2bn6A25 LYS 679 HB2 0.00 0.06 0.03 -0.04 1.87 1.92 2bn6A25 LYS 679 HB3 0.01 -0.03 -0.03 -0.04 1.79 1.70 2bn6A25 LYS 679 HG2 -0.00 -0.01 0.11 -0.04 1.46 1.51 2bn6A25 LYS 679 HG3 0.00 0.08 0.11 -0.04 1.46 1.61 2bn6A25 LYS 679 HD2 0.00 -0.01 0.04 -0.04 1.69 1.68 2bn6A25 LYS 679 HD3 0.01 -0.02 0.04 -0.04 1.68 1.66 2bn6A25 LYS 679 HE2 -0.00 0.02 0.03 -0.04 2.99 3.00 2bn6A25 LYS 679 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 2bn6A25 ASN 680 H -0.05 0.06 -0.80 -0.55 8.53 7.19 2bn6A25 ASN 680 HA 0.06 0.04 0.33 -0.75 4.76 4.44 2bn6A25 ASN 680 HB2 0.18 0.10 0.07 -0.04 2.88 3.18 2bn6A25 ASN 680 HB3 0.15 -0.18 0.00 -0.04 2.79 2.72 2bn6A25 ASN 680 HD21 0.46 0.01 0.01 -0.04 7.03 7.47 2bn6A25 ASN 680 HD22 0.14 0.05 -0.01 -0.04 7.74 7.87 2bn6A25 LYS 681 H 0.06 0.16 0.11 -0.55 8.42 8.19 2bn6A25 LYS 681 HA 0.04 0.09 0.39 -0.75 4.32 4.09 2bn6A25 LYS 681 HB2 0.05 -0.27 -0.34 -0.04 1.87 1.26 2bn6A25 LYS 681 HB3 0.01 0.09 0.17 -0.04 1.79 2.02 2bn6A25 LYS 681 HG2 0.04 0.03 0.08 -0.04 1.46 1.57 2bn6A25 LYS 681 HG3 0.04 -0.07 -0.05 -0.04 1.46 1.34 2bn6A25 LYS 681 HD2 0.02 0.12 -0.12 -0.04 1.69 1.67 2bn6A25 LYS 681 HD3 0.02 0.01 -0.03 -0.04 1.68 1.64 2bn6A25 LYS 681 HE2 0.01 -0.02 -0.23 -0.04 2.99 2.71 2bn6A25 LYS 681 HE3 0.01 0.06 -0.25 -0.04 2.99 2.77 2bn6A25 GLN 682 H 0.00 0.54 -0.69 -0.55 8.47 7.78 2bn6A25 GLN 682 HA 0.00 0.04 0.31 -0.75 4.36 3.96 2bn6A25 GLN 682 HB2 0.01 0.03 -0.44 -0.04 2.15 1.70 2bn6A25 GLN 682 HB3 0.01 -0.04 0.27 -0.04 2.02 2.22 2bn6A25 GLN 682 HG2 0.01 0.07 0.04 -0.04 2.40 2.48 2bn6A25 GLN 682 HG3 0.01 -0.05 -0.04 -0.04 2.39 2.28 2bn6A25 GLN 682 HE21 0.00 0.02 -0.01 -0.04 6.97 6.94 2bn6A25 GLN 682 HE22 0.00 -0.04 -0.03 -0.04 7.69 7.59 2bn6A25 ASN 683 H -0.00 0.13 -0.03 -0.55 8.53 8.09 2bn6A25 ASN 683 HA 0.00 0.22 0.43 -0.75 4.76 4.67 2bn6A25 ASN 683 HB2 -0.00 -0.01 0.02 -0.04 2.88 2.85 2bn6A25 ASN 683 HB3 0.00 0.00 0.04 -0.04 2.79 2.80 2bn6A25 ASN 683 HD21 0.00 0.00 0.02 -0.04 7.03 7.01 2bn6A25 ASN 683 HD22 0.00 -0.00 -0.00 -0.04 7.74 7.69