============================================================================= 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 9.605 -0.884 5.906 -99.200 -91.000 TRP 8 1.040 1.492 -6.924 1.556 -99.200 -91.000 TRP6 8 1.020 -0.413 -7.052 0.176 -99.200 -91.000 TYR 11 0.840 1.580 -6.955 -3.264 -99.200 -91.000 TYR 12 0.840 -0.772 -0.092 -0.900 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bn6A27 GLY 651 HA2 0.02 0.07 0.16 -0.51 4.01 3.74 2bn6A27 GLY 651 HA3 0.02 -0.09 0.13 -0.51 4.01 3.56 2bn6A27 ALA 652 H 0.04 0.08 0.03 -0.55 8.40 8.01 2bn6A27 ALA 652 HA 0.10 -0.10 0.39 -0.75 4.34 3.98 2bn6A27 ALA 652 HB3 0.11 -0.01 0.00 -0.04 1.41 1.47 2bn6A27 ASP 653 H 0.12 0.11 0.00 -0.55 8.40 8.09 2bn6A27 ASP 653 HA -0.08 0.19 0.76 -0.75 4.63 4.75 2bn6A27 ASP 653 HB2 0.02 -0.00 0.01 -0.04 2.71 2.69 2bn6A27 ASP 653 HB3 -0.02 -0.13 0.05 -0.04 2.70 2.57 2bn6A27 TYR 654 H -0.35 0.26 0.09 -0.55 8.29 7.74 2bn6A27 TYR 654 HA 0.03 0.23 1.00 -0.75 4.56 5.07 2bn6A27 TYR 654 HB2 0.04 0.04 0.01 -0.04 3.06 3.12 2bn6A27 TYR 654 HB3 0.03 0.05 0.05 -0.04 2.98 3.06 2bn6A27 TYR 654 HD2 0.02 -0.07 -0.05 -0.04 7.15 7.01 2bn6A27 TYR 654 HE2 0.01 0.02 0.01 -0.04 6.85 6.84 2bn6A27 SER 655 H -0.96 0.24 0.05 -0.55 8.46 7.24 2bn6A27 SER 655 HA 0.02 0.08 0.47 -0.75 4.49 4.31 2bn6A27 SER 655 HB2 -0.21 0.00 -0.09 -0.04 3.95 3.61 2bn6A27 SER 655 HB3 -0.04 0.10 0.12 -0.04 3.93 4.06 2bn6A27 ALA 656 H -0.09 0.03 -1.42 -0.55 8.40 6.38 2bn6A27 ALA 656 HA -0.14 0.28 0.77 -0.75 4.34 4.50 2bn6A27 ALA 656 HB3 -0.07 0.02 -0.12 -0.04 1.41 1.20 2bn6A27 GLN 657 H 0.00 0.22 -0.06 -0.55 8.47 8.10 2bn6A27 GLN 657 HA 0.04 0.13 0.44 -0.75 4.36 4.21 2bn6A27 GLN 657 HB2 0.03 0.06 0.14 -0.04 2.15 2.35 2bn6A27 GLN 657 HB3 0.07 0.12 0.25 -0.04 2.02 2.41 2bn6A27 GLN 657 HG2 0.14 -0.00 -0.25 -0.04 2.40 2.25 2bn6A27 GLN 657 HG3 0.10 -0.03 -0.06 -0.04 2.39 2.37 2bn6A27 GLN 657 HE21 -0.07 -0.01 0.01 -0.04 6.97 6.86 2bn6A27 GLN 657 HE22 -0.06 0.02 0.02 -0.04 7.69 7.62 2bn6A27 TRP 658 H 0.13 0.31 -0.09 -0.55 7.97 7.76 2bn6A27 TRP 658 HA -0.82 0.09 0.41 -0.75 4.62 3.54 2bn6A27 TRP 658 HB2 -0.07 0.05 0.08 -0.04 3.23 3.24 2bn6A27 TRP 658 HB3 -0.21 0.06 -0.09 -0.04 3.23 2.96 2bn6A27 TRP 658 HD1 0.05 0.02 -0.00 -0.04 7.22 7.24 2bn6A27 TRP 658 HE1 0.08 0.02 -0.01 -0.04 10.20 10.26 2bn6A27 TRP 658 HE3 -0.85 -0.08 0.13 -0.04 7.59 6.74 2bn6A27 TRP 658 HZ2 0.12 0.02 -0.01 -0.04 7.44 7.53 2bn6A27 TRP 658 HZ3 -0.20 0.00 -0.15 -0.04 7.13 6.74 2bn6A27 TRP 658 HH2 0.14 0.03 -0.02 -0.04 7.19 7.30 2bn6A27 ALA 659 H -0.26 0.06 -1.51 -0.55 8.40 6.15 2bn6A27 ALA 659 HA -3.34 0.12 0.75 -0.75 4.34 1.11 2bn6A27 ALA 659 HB3 -0.41 0.02 0.04 -0.04 1.41 1.02 2bn6A27 GLU 660 H -0.25 0.31 -0.29 -0.55 8.60 7.83 2bn6A27 GLU 660 HA 0.04 0.23 1.02 -0.75 4.29 4.82 2bn6A27 GLU 660 HB2 0.05 -0.03 0.07 -0.04 2.09 2.15 2bn6A27 GLU 660 HB3 0.00 0.10 0.01 -0.04 1.99 2.06 2bn6A27 GLU 660 HG2 0.08 -0.08 0.20 -0.04 2.34 2.50 2bn6A27 GLU 660 HG3 0.26 -0.04 0.21 -0.04 2.34 2.73 2bn6A27 TYR 661 H -0.11 0.30 0.06 -0.55 8.29 7.99 2bn6A27 TYR 661 HA 0.08 0.23 0.84 -0.75 4.56 4.96 2bn6A27 TYR 661 HB2 -0.01 0.00 0.16 -0.04 3.06 3.18 2bn6A27 TYR 661 HB3 -0.05 0.05 0.03 -0.04 2.98 2.97 2bn6A27 TYR 661 HD2 -0.16 0.01 0.05 -0.04 7.15 7.01 2bn6A27 TYR 661 HE2 -1.22 -0.06 -0.28 -0.04 6.85 5.26 2bn6A27 TYR 662 H 0.22 0.09 -0.61 -0.55 8.29 7.43 2bn6A27 TYR 662 HA 0.15 0.20 0.82 -0.75 4.56 4.99 2bn6A27 TYR 662 HB2 -0.06 -0.03 0.02 -0.04 3.06 2.95 2bn6A27 TYR 662 HB3 0.14 0.26 0.03 -0.04 2.98 3.36 2bn6A27 TYR 662 HD2 -0.09 -0.31 -0.13 -0.04 7.15 6.58 2bn6A27 TYR 662 HE2 -0.04 0.11 0.02 -0.04 6.85 6.90 2bn6A27 ARG 663 H 0.58 0.16 -0.37 -0.55 8.46 8.27 2bn6A27 ARG 663 HA -0.07 0.04 0.37 -0.75 4.34 3.92 2bn6A27 ARG 663 HB2 0.07 0.01 0.11 -0.04 1.90 2.05 2bn6A27 ARG 663 HB3 0.17 0.08 0.02 -0.04 1.80 2.03 2bn6A27 ARG 663 HG2 0.26 0.23 0.06 -0.04 1.67 2.18 2bn6A27 ARG 663 HG3 0.21 -0.00 -0.13 -0.04 1.67 1.71 2bn6A27 ARG 663 HD2 0.09 0.05 0.02 -0.04 3.22 3.33 2bn6A27 ARG 663 HD3 0.08 -0.05 -0.17 -0.04 3.22 3.05 2bn6A27 SER 664 H 0.16 -0.06 -0.80 -0.55 8.46 7.22 2bn6A27 SER 664 HA 0.06 0.25 0.88 -0.75 4.49 4.93 2bn6A27 SER 664 HB2 0.10 0.07 -0.12 -0.04 3.95 3.95 2bn6A27 SER 664 HB3 0.11 0.04 -0.09 -0.04 3.93 3.94 2bn6A27 VAL 665 H 0.15 -0.00 -0.31 -0.55 8.24 7.52 2bn6A27 VAL 665 HA 0.09 0.22 0.69 -0.75 4.13 4.38 2bn6A27 VAL 665 HB 0.15 0.00 0.22 -0.04 2.12 2.45 2bn6A27 VAL 665 HG13 0.20 -0.03 0.04 -0.04 0.97 1.14 2bn6A27 VAL 665 HG23 0.26 -0.03 0.12 -0.04 0.95 1.25 2bn6A27 GLY 666 H 0.04 0.15 -0.80 -0.55 8.43 7.27 2bn6A27 GLY 666 HA2 0.02 0.18 0.49 -0.51 4.01 4.19 2bn6A27 GLY 666 HA3 0.01 0.03 0.23 -0.51 4.01 3.76 2bn6A27 LYS 667 H 0.02 0.16 -0.35 -0.55 8.42 7.69 2bn6A27 LYS 667 HA -0.08 0.14 0.85 -0.75 4.32 4.48 2bn6A27 LYS 667 HB2 0.02 0.04 0.13 -0.04 1.87 2.01 2bn6A27 LYS 667 HB3 -0.11 -0.08 0.08 -0.04 1.79 1.64 2bn6A27 LYS 667 HG2 0.06 0.09 -0.33 -0.04 1.46 1.23 2bn6A27 LYS 667 HG3 0.13 0.01 -0.00 -0.04 1.46 1.55 2bn6A27 LYS 667 HD2 -0.06 -0.07 -0.02 -0.04 1.69 1.51 2bn6A27 LYS 667 HD3 0.02 0.07 -0.06 -0.04 1.68 1.66 2bn6A27 LYS 667 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.93 2bn6A27 LYS 667 HE3 -0.19 -0.04 -0.02 -0.04 2.99 2.70 2bn6A27 ILE 668 H -0.08 0.08 -0.38 -0.55 8.25 7.32 2bn6A27 ILE 668 HA -0.26 0.06 0.32 -0.75 4.18 3.54 2bn6A27 ILE 668 HB -0.05 0.15 0.09 -0.04 1.89 2.04 2bn6A27 ILE 668 HG12 -0.04 0.05 -0.00 -0.04 1.49 1.46 2bn6A27 ILE 668 HG13 -0.07 -0.01 -0.24 -0.04 1.21 0.84 2bn6A27 ILE 668 HG23 -0.05 -0.02 -0.05 -0.04 0.93 0.77 2bn6A27 ILE 668 HD13 -0.08 0.01 0.09 -0.04 0.88 0.85 2bn6A27 GLU 669 H -0.11 0.13 -0.27 -0.55 8.60 7.80 2bn6A27 GLU 669 HA -0.10 0.17 0.56 -0.75 4.29 4.17 2bn6A27 GLU 669 HB2 -0.06 0.04 0.06 -0.04 2.09 2.09 2bn6A27 GLU 669 HB3 -0.07 -0.03 0.11 -0.04 1.99 1.96 2bn6A27 GLU 669 HG2 -0.06 0.01 -0.15 -0.04 2.34 2.10 2bn6A27 GLU 669 HG3 -0.06 0.01 -0.00 -0.04 2.34 2.25 2bn6A27 GLU 670 H -0.13 0.11 -0.07 -0.55 8.60 7.97 2bn6A27 GLU 670 HA -0.11 0.08 0.38 -0.75 4.29 3.90 2bn6A27 GLU 670 HB2 -0.09 0.01 0.11 -0.04 2.09 2.08 2bn6A27 GLU 670 HB3 -0.14 0.06 0.05 -0.04 1.99 1.91 2bn6A27 GLU 670 HG2 -0.10 -0.03 0.14 -0.04 2.34 2.31 2bn6A27 GLU 670 HG3 -0.09 0.03 0.05 -0.04 2.34 2.28 2bn6A27 ALA 671 H -0.34 0.15 -0.95 -0.55 8.40 6.72 2bn6A27 ALA 671 HA -0.79 -0.04 0.33 -0.75 4.34 3.09 2bn6A27 ALA 671 HB3 -1.55 -0.04 -0.09 -0.04 1.41 -0.31 2bn6A27 GLU 672 H -0.21 0.47 -0.24 -0.55 8.60 8.08 2bn6A27 GLU 672 HA -0.03 0.02 0.32 -0.75 4.29 3.84 2bn6A27 GLU 672 HB2 -0.09 0.23 0.20 -0.04 2.09 2.39 2bn6A27 GLU 672 HB3 -0.05 -0.02 -0.05 -0.04 1.99 1.83 2bn6A27 GLU 672 HG2 -0.02 -0.02 0.07 -0.04 2.34 2.32 2bn6A27 GLU 672 HG3 -0.04 -0.01 0.08 -0.04 2.34 2.33 2bn6A27 ALA 673 H -0.08 0.34 -0.78 -0.55 8.40 7.33 2bn6A27 ALA 673 HA -0.02 0.09 0.53 -0.75 4.34 4.18 2bn6A27 ALA 673 HB3 -0.05 -0.01 0.12 -0.04 1.41 1.42 2bn6A27 ILE 674 H 0.02 0.32 0.11 -0.55 8.25 8.14 2bn6A27 ILE 674 HA -0.01 0.06 0.46 -0.75 4.18 3.94 2bn6A27 ILE 674 HB -0.11 -0.02 0.08 -0.04 1.89 1.79 2bn6A27 ILE 674 HG12 -0.04 -0.08 0.14 -0.04 1.49 1.47 2bn6A27 ILE 674 HG13 -0.11 -0.05 -0.07 -0.04 1.21 0.94 2bn6A27 ILE 674 HG23 0.11 0.06 0.05 -0.04 0.93 1.11 2bn6A27 ILE 674 HD13 -0.21 0.10 -0.61 -0.04 0.88 0.11 2bn6A27 GLU 675 H 0.12 0.30 -0.80 -0.55 8.60 7.67 2bn6A27 GLU 675 HA 0.06 0.14 0.54 -0.75 4.29 4.27 2bn6A27 GLU 675 HB2 0.21 0.18 -0.10 -0.04 2.09 2.34 2bn6A27 GLU 675 HB3 0.06 0.10 -0.01 -0.04 1.99 2.09 2bn6A27 GLU 675 HG2 0.14 0.00 0.06 -0.04 2.34 2.50 2bn6A27 GLU 675 HG3 0.13 -0.02 -0.04 -0.04 2.34 2.37 2bn6A27 LYS 676 H 0.02 0.47 -0.20 -0.55 8.42 8.15 2bn6A27 LYS 676 HA -0.00 0.06 0.51 -0.75 4.32 4.13 2bn6A27 LYS 676 HB2 -0.00 0.12 0.22 -0.04 1.87 2.16 2bn6A27 LYS 676 HB3 0.00 0.05 0.10 -0.04 1.79 1.90 2bn6A27 LYS 676 HG2 0.00 -0.02 0.08 -0.04 1.46 1.48 2bn6A27 LYS 676 HG3 0.00 -0.02 0.18 -0.04 1.46 1.58 2bn6A27 LYS 676 HD2 -0.00 -0.02 0.05 -0.04 1.69 1.68 2bn6A27 LYS 676 HD3 -0.00 0.04 0.07 -0.04 1.68 1.75 2bn6A27 LYS 676 HE2 -0.00 -0.00 0.03 -0.04 2.99 2.98 2bn6A27 LYS 676 HE3 0.00 -0.01 0.04 -0.04 2.99 2.98 2bn6A27 THR 677 H -0.02 0.23 -0.79 -0.55 8.28 7.15 2bn6A27 THR 677 HA 0.03 0.22 0.72 -0.75 4.39 4.60 2bn6A27 THR 677 HB 0.10 -0.11 0.04 -0.04 4.32 4.31 2bn6A27 THR 677 HG23 0.07 0.00 -0.04 -0.04 1.22 1.21 2bn6A27 LEU 678 H -0.11 0.35 -0.30 -0.55 8.37 7.77 2bn6A27 LEU 678 HA -0.56 -0.22 0.45 -0.75 4.35 3.27 2bn6A27 LEU 678 HB2 -0.18 0.12 -0.39 -0.04 1.64 1.14 2bn6A27 LEU 678 HB3 -0.10 0.31 0.10 -0.04 1.64 1.90 2bn6A27 LEU 678 HG -0.10 -0.01 -0.09 -0.04 1.64 1.40 2bn6A27 LEU 678 HD13 -0.06 0.02 -0.22 -0.04 0.93 0.62 2bn6A27 LEU 678 HD23 -0.19 -0.05 0.09 -0.04 0.89 0.70 2bn6A27 LYS 679 H -0.07 0.16 -0.43 -0.55 8.42 7.52 2bn6A27 LYS 679 HA -0.03 0.04 0.31 -0.75 4.32 3.88 2bn6A27 LYS 679 HB2 -0.01 0.12 0.08 -0.04 1.87 2.02 2bn6A27 LYS 679 HB3 0.00 0.00 0.13 -0.04 1.79 1.88 2bn6A27 LYS 679 HG2 -0.01 -0.01 -0.02 -0.04 1.46 1.37 2bn6A27 LYS 679 HG3 -0.01 0.02 0.02 -0.04 1.46 1.45 2bn6A27 LYS 679 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 2bn6A27 LYS 679 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.60 2bn6A27 LYS 679 HE2 0.00 -0.03 0.00 -0.04 2.99 2.92 2bn6A27 LYS 679 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.95 2bn6A27 ASN 680 H -0.04 0.68 0.42 -0.55 8.53 9.05 2bn6A27 ASN 680 HA 0.09 0.16 0.89 -0.75 4.76 5.15 2bn6A27 ASN 680 HB2 0.28 0.01 -0.07 -0.04 2.88 3.06 2bn6A27 ASN 680 HB3 0.20 0.06 0.15 -0.04 2.79 3.16 2bn6A27 ASN 680 HD21 0.29 -0.04 -0.04 -0.04 7.03 7.20 2bn6A27 ASN 680 HD22 0.09 -0.04 -0.04 -0.04 7.74 7.71 2bn6A27 LYS 681 H 0.03 0.34 0.32 -0.55 8.42 8.56 2bn6A27 LYS 681 HA 0.03 0.05 0.71 -0.75 4.32 4.35 2bn6A27 LYS 681 HB2 0.05 0.19 0.02 -0.04 1.87 2.09 2bn6A27 LYS 681 HB3 0.03 -0.09 -0.03 -0.04 1.79 1.66 2bn6A27 LYS 681 HG2 0.06 0.06 -0.60 -0.04 1.46 0.94 2bn6A27 LYS 681 HG3 0.04 -0.09 -0.14 -0.04 1.46 1.24 2bn6A27 LYS 681 HD2 0.02 -0.07 0.02 -0.04 1.69 1.62 2bn6A27 LYS 681 HD3 0.03 0.15 0.16 -0.04 1.68 1.98 2bn6A27 LYS 681 HE2 0.03 0.03 0.00 -0.04 2.99 3.01 2bn6A27 LYS 681 HE3 0.03 -0.06 -0.04 -0.04 2.99 2.88 2bn6A27 GLN 682 H 0.01 0.13 0.02 -0.55 8.47 8.08 2bn6A27 GLN 682 HA 0.01 0.25 0.89 -0.75 4.36 4.75 2bn6A27 GLN 682 HB2 0.00 -0.02 -0.14 -0.04 2.15 1.96 2bn6A27 GLN 682 HB3 0.01 -0.03 0.20 -0.04 2.02 2.15 2bn6A27 GLN 682 HG2 0.00 -0.00 -0.03 -0.04 2.40 2.33 2bn6A27 GLN 682 HG3 -0.00 0.05 0.02 -0.04 2.39 2.42 2bn6A27 GLN 682 HE21 -0.00 0.03 -0.03 -0.04 6.97 6.92 2bn6A27 GLN 682 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.60 2bn6A27 ASN 683 H 0.01 0.43 -0.06 -0.55 8.53 8.37 2bn6A27 ASN 683 HA 0.01 0.13 0.32 -0.75 4.76 4.46 2bn6A27 ASN 683 HB2 0.01 0.09 -0.33 -0.04 2.88 2.61 2bn6A27 ASN 683 HB3 0.01 -0.01 -0.03 -0.04 2.79 2.72 2bn6A27 ASN 683 HD21 0.01 -0.01 -0.00 -0.04 7.03 6.98 2bn6A27 ASN 683 HD22 0.01 -0.01 0.02 -0.04 7.74 7.71