============================================================================= 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 10.487 0.270 4.539 -99.200 -91.000 TRP 8 1.040 4.047 -7.009 1.732 -99.200 -91.000 TRP6 8 1.020 2.207 -8.200 0.883 -99.200 -91.000 TYR 11 0.840 -1.497 -6.797 -1.446 -99.200 -91.000 TYR 12 0.840 -2.955 -3.694 1.041 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bn6A19 GLY 651 HA2 0.12 -0.06 0.15 -0.51 4.01 3.71 2bn6A19 GLY 651 HA3 0.32 0.00 0.25 -0.51 4.01 4.07 2bn6A19 ALA 652 H 0.25 0.08 -0.03 -0.55 8.40 8.15 2bn6A19 ALA 652 HA 0.08 0.09 0.44 -0.75 4.34 4.19 2bn6A19 ALA 652 HB3 0.14 0.04 0.03 -0.04 1.41 1.58 2bn6A19 ASP 653 H 0.37 0.22 -0.01 -0.55 8.40 8.44 2bn6A19 ASP 653 HA -0.07 -0.03 0.50 -0.75 4.63 4.28 2bn6A19 ASP 653 HB2 0.05 0.03 -0.27 -0.04 2.71 2.48 2bn6A19 ASP 653 HB3 0.04 -0.03 0.10 -0.04 2.70 2.77 2bn6A19 TYR 654 H -0.40 0.06 0.14 -0.55 8.29 7.54 2bn6A19 TYR 654 HA 0.05 0.22 0.76 -0.75 4.56 4.84 2bn6A19 TYR 654 HB2 0.08 0.05 -0.02 -0.04 3.06 3.13 2bn6A19 TYR 654 HB3 0.05 0.17 0.00 -0.04 2.98 3.15 2bn6A19 TYR 654 HD2 0.04 -0.09 -0.24 -0.04 7.15 6.82 2bn6A19 TYR 654 HE2 0.03 0.09 -0.01 -0.04 6.85 6.91 2bn6A19 SER 655 H -0.77 0.23 0.13 -0.55 8.46 7.51 2bn6A19 SER 655 HA 0.16 0.16 0.59 -0.75 4.49 4.64 2bn6A19 SER 655 HB2 -0.06 -0.03 0.20 -0.04 3.95 4.02 2bn6A19 SER 655 HB3 0.07 0.15 0.17 -0.04 3.93 4.29 2bn6A19 ALA 656 H -0.04 -0.10 -0.86 -0.55 8.40 6.86 2bn6A19 ALA 656 HA 0.03 0.30 0.88 -0.75 4.34 4.80 2bn6A19 ALA 656 HB3 -0.05 0.04 -0.01 -0.04 1.41 1.36 2bn6A19 GLN 657 H 0.02 0.04 -0.06 -0.55 8.47 7.92 2bn6A19 GLN 657 HA -0.02 0.14 0.40 -0.75 4.36 4.13 2bn6A19 GLN 657 HB2 -0.06 0.07 0.07 -0.04 2.15 2.18 2bn6A19 GLN 657 HB3 -0.02 0.01 0.10 -0.04 2.02 2.07 2bn6A19 GLN 657 HG2 -0.34 0.02 -0.33 -0.04 2.40 1.71 2bn6A19 GLN 657 HG3 -0.25 -0.01 -0.08 -0.04 2.39 2.02 2bn6A19 GLN 657 HE21 -0.45 -0.02 -0.05 -0.04 6.97 6.40 2bn6A19 GLN 657 HE22 -0.19 0.03 -0.01 -0.04 7.69 7.47 2bn6A19 TRP 658 H 0.18 0.20 -0.24 -0.55 7.97 7.57 2bn6A19 TRP 658 HA -0.18 0.15 0.53 -0.75 4.62 4.37 2bn6A19 TRP 658 HB2 -0.02 0.15 0.12 -0.04 3.23 3.44 2bn6A19 TRP 658 HB3 -0.03 0.03 -0.10 -0.04 3.23 3.09 2bn6A19 TRP 658 HD1 -0.03 0.03 -0.00 -0.04 7.22 7.19 2bn6A19 TRP 658 HE1 -0.08 0.02 -0.01 -0.04 10.20 10.09 2bn6A19 TRP 658 HE3 -0.87 -0.08 0.16 -0.04 7.59 6.76 2bn6A19 TRP 658 HZ2 -0.17 0.02 -0.01 -0.04 7.44 7.25 2bn6A19 TRP 658 HZ3 -2.52 -0.01 -0.00 -0.04 7.13 4.56 2bn6A19 TRP 658 HH2 -0.37 0.02 -0.01 -0.04 7.19 6.79 2bn6A19 ALA 659 H 0.23 -0.00 -0.71 -0.55 8.40 7.37 2bn6A19 ALA 659 HA 0.52 0.07 0.47 -0.75 4.34 4.65 2bn6A19 ALA 659 HB3 0.17 0.08 0.03 -0.04 1.41 1.66 2bn6A19 GLU 660 H 0.16 0.21 -0.68 -0.55 8.60 7.75 2bn6A19 GLU 660 HA 0.11 0.07 0.48 -0.75 4.29 4.19 2bn6A19 GLU 660 HB2 0.04 0.17 0.13 -0.04 2.09 2.39 2bn6A19 GLU 660 HB3 0.04 -0.02 -0.06 -0.04 1.99 1.91 2bn6A19 GLU 660 HG2 0.04 -0.03 -0.01 -0.04 2.34 2.29 2bn6A19 GLU 660 HG3 0.05 0.12 -0.05 -0.04 2.34 2.41 2bn6A19 TYR 661 H 0.29 0.29 -0.24 -0.55 8.29 8.08 2bn6A19 TYR 661 HA -0.01 0.10 0.40 -0.75 4.56 4.29 2bn6A19 TYR 661 HB2 -0.06 0.01 0.08 -0.04 3.06 3.05 2bn6A19 TYR 661 HB3 -0.12 0.07 0.11 -0.04 2.98 2.99 2bn6A19 TYR 661 HD2 -0.05 -0.00 -0.01 -0.04 7.15 7.04 2bn6A19 TYR 661 HE2 -1.23 -0.01 -0.04 -0.04 6.85 5.53 2bn6A19 TYR 662 H 0.27 0.19 -0.70 -0.55 8.29 7.50 2bn6A19 TYR 662 HA -0.45 0.11 0.36 -0.75 4.56 3.83 2bn6A19 TYR 662 HB2 0.10 0.23 0.04 -0.04 3.06 3.39 2bn6A19 TYR 662 HB3 -0.02 0.15 -0.24 -0.04 2.98 2.83 2bn6A19 TYR 662 HD2 -0.02 -0.03 0.01 -0.04 7.15 7.07 2bn6A19 TYR 662 HE2 0.09 -0.01 -0.05 -0.04 6.85 6.84 2bn6A19 ARG 663 H 0.16 0.45 -0.18 -0.55 8.46 8.34 2bn6A19 ARG 663 HA 0.04 -0.18 0.25 -0.75 4.34 3.70 2bn6A19 ARG 663 HB2 0.04 0.02 0.10 -0.04 1.90 2.01 2bn6A19 ARG 663 HB3 0.06 -0.01 0.12 -0.04 1.80 1.92 2bn6A19 ARG 663 HG2 0.09 0.12 0.10 -0.04 1.67 1.95 2bn6A19 ARG 663 HG3 0.05 0.01 -0.03 -0.04 1.67 1.65 2bn6A19 ARG 663 HD2 0.06 -0.05 0.01 -0.04 3.22 3.20 2bn6A19 ARG 663 HD3 0.11 0.32 0.01 -0.04 3.22 3.62 2bn6A19 SER 664 H 0.01 0.12 -1.28 -0.55 8.46 6.76 2bn6A19 SER 664 HA 0.01 0.14 0.72 -0.75 4.49 4.61 2bn6A19 SER 664 HB2 0.01 0.11 0.08 -0.04 3.95 4.11 2bn6A19 SER 664 HB3 0.00 -0.02 -0.02 -0.04 3.93 3.85 2bn6A19 VAL 665 H -0.06 0.38 -0.02 -0.55 8.24 7.99 2bn6A19 VAL 665 HA -0.02 0.19 0.78 -0.75 4.13 4.33 2bn6A19 VAL 665 HB -0.10 -0.01 0.18 -0.04 2.12 2.15 2bn6A19 VAL 665 HG13 -0.02 -0.00 0.11 -0.04 0.97 1.02 2bn6A19 VAL 665 HG23 -0.07 -0.02 -0.01 -0.04 0.95 0.80 2bn6A19 GLY 666 H -0.01 0.26 -0.77 -0.55 8.43 7.36 2bn6A19 GLY 666 HA2 -0.01 0.11 0.39 -0.51 4.01 3.99 2bn6A19 GLY 666 HA3 -0.00 0.02 0.26 -0.51 4.01 3.77 2bn6A19 LYS 667 H 0.00 0.58 -0.27 -0.55 8.42 8.19 2bn6A19 LYS 667 HA -0.03 0.19 0.82 -0.75 4.32 4.54 2bn6A19 LYS 667 HB2 0.05 0.21 0.06 -0.04 1.87 2.15 2bn6A19 LYS 667 HB3 0.14 -0.20 0.04 -0.04 1.79 1.73 2bn6A19 LYS 667 HG2 0.01 -0.05 0.02 -0.04 1.46 1.39 2bn6A19 LYS 667 HG3 -0.04 -0.01 0.05 -0.04 1.46 1.42 2bn6A19 LYS 667 HD2 0.02 0.01 -0.02 -0.04 1.69 1.65 2bn6A19 LYS 667 HD3 0.00 0.19 -0.08 -0.04 1.68 1.75 2bn6A19 LYS 667 HE2 -0.07 0.03 -0.01 -0.04 2.99 2.90 2bn6A19 LYS 667 HE3 0.29 -0.07 -0.02 -0.04 2.99 3.15 2bn6A19 ILE 668 H 0.00 0.20 -0.42 -0.55 8.25 7.49 2bn6A19 ILE 668 HA 0.04 0.04 0.27 -0.75 4.18 3.77 2bn6A19 ILE 668 HB 0.01 0.06 0.04 -0.04 1.89 1.95 2bn6A19 ILE 668 HG12 -0.01 -0.03 -0.07 -0.04 1.49 1.34 2bn6A19 ILE 668 HG13 -0.01 0.05 -0.25 -0.04 1.21 0.96 2bn6A19 ILE 668 HG23 0.01 0.00 0.10 -0.04 0.93 1.01 2bn6A19 ILE 668 HD13 -0.00 0.03 -0.03 -0.04 0.88 0.84 2bn6A19 GLU 669 H -0.03 0.13 -0.48 -0.55 8.60 7.67 2bn6A19 GLU 669 HA -0.03 0.12 0.45 -0.75 4.29 4.08 2bn6A19 GLU 669 HB2 -0.03 0.04 0.05 -0.04 2.09 2.11 2bn6A19 GLU 669 HB3 -0.05 -0.03 0.08 -0.04 1.99 1.95 2bn6A19 GLU 669 HG2 -0.05 -0.01 -0.18 -0.04 2.34 2.06 2bn6A19 GLU 669 HG3 -0.03 0.03 -0.00 -0.04 2.34 2.29 2bn6A19 GLU 670 H -0.13 0.12 -0.07 -0.55 8.60 7.97 2bn6A19 GLU 670 HA -0.19 0.06 0.40 -0.75 4.29 3.80 2bn6A19 GLU 670 HB2 -0.22 0.01 0.13 -0.04 2.09 1.97 2bn6A19 GLU 670 HB3 -0.59 0.07 0.06 -0.04 1.99 1.49 2bn6A19 GLU 670 HG2 -0.41 0.03 0.02 -0.04 2.34 1.94 2bn6A19 GLU 670 HG3 -0.49 -0.07 0.10 -0.04 2.34 1.85 2bn6A19 ALA 671 H -0.15 0.47 -0.63 -0.55 8.40 7.54 2bn6A19 ALA 671 HA 0.07 -0.01 0.46 -0.75 4.34 4.10 2bn6A19 ALA 671 HB3 0.17 0.09 0.05 -0.04 1.41 1.69 2bn6A19 GLU 672 H -0.04 0.47 -0.14 -0.55 8.60 8.35 2bn6A19 GLU 672 HA 0.01 0.02 0.37 -0.75 4.29 3.93 2bn6A19 GLU 672 HB2 -0.01 -0.04 0.10 -0.04 2.09 2.10 2bn6A19 GLU 672 HB3 -0.01 0.07 0.21 -0.04 1.99 2.21 2bn6A19 GLU 672 HG2 -0.05 -0.05 0.07 -0.04 2.34 2.27 2bn6A19 GLU 672 HG3 -0.02 -0.07 -0.14 -0.04 2.34 2.07 2bn6A19 ALA 673 H -0.07 0.26 -0.57 -0.55 8.40 7.47 2bn6A19 ALA 673 HA -0.02 0.08 0.45 -0.75 4.34 4.09 2bn6A19 ALA 673 HB3 -0.06 -0.00 0.14 -0.04 1.41 1.44 2bn6A19 ILE 674 H -0.01 0.36 0.10 -0.55 8.25 8.15 2bn6A19 ILE 674 HA 0.04 0.04 0.43 -0.75 4.18 3.93 2bn6A19 ILE 674 HB 0.11 -0.05 0.10 -0.04 1.89 2.01 2bn6A19 ILE 674 HG12 0.63 -0.00 -0.07 -0.04 1.49 2.01 2bn6A19 ILE 674 HG13 0.23 0.26 -0.12 -0.04 1.21 1.54 2bn6A19 ILE 674 HG23 0.13 0.03 0.08 -0.04 0.93 1.13 2bn6A19 ILE 674 HD13 0.26 0.01 -0.40 -0.04 0.88 0.71 2bn6A19 GLU 675 H 0.05 0.43 -0.66 -0.55 8.60 7.88 2bn6A19 GLU 675 HA 0.04 0.27 0.59 -0.75 4.29 4.44 2bn6A19 GLU 675 HB2 0.03 0.06 0.15 -0.04 2.09 2.29 2bn6A19 GLU 675 HB3 0.02 -0.05 -0.02 -0.04 1.99 1.90 2bn6A19 GLU 675 HG2 0.06 -0.04 0.10 -0.04 2.34 2.42 2bn6A19 GLU 675 HG3 0.09 0.01 -0.14 -0.04 2.34 2.26 2bn6A19 LYS 676 H 0.02 0.59 -0.29 -0.55 8.42 8.18 2bn6A19 LYS 676 HA 0.00 0.04 0.49 -0.75 4.32 4.10 2bn6A19 LYS 676 HB2 0.01 0.23 0.29 -0.04 1.87 2.36 2bn6A19 LYS 676 HB3 0.01 -0.05 0.04 -0.04 1.79 1.74 2bn6A19 LYS 676 HG2 0.01 -0.05 0.09 -0.04 1.46 1.47 2bn6A19 LYS 676 HG3 0.00 -0.02 0.09 -0.04 1.46 1.50 2bn6A19 LYS 676 HD2 -0.00 0.05 0.05 -0.04 1.69 1.75 2bn6A19 LYS 676 HD3 0.00 -0.02 0.04 -0.04 1.68 1.66 2bn6A19 LYS 676 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 2bn6A19 LYS 676 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 2bn6A19 THR 677 H 0.03 0.40 -0.55 -0.55 8.28 7.60 2bn6A19 THR 677 HA 0.07 0.12 0.52 -0.75 4.39 4.34 2bn6A19 THR 677 HB 0.14 -0.10 0.01 -0.04 4.32 4.33 2bn6A19 THR 677 HG23 0.08 -0.01 0.05 -0.04 1.22 1.29 2bn6A19 LEU 678 H -0.05 0.43 -0.36 -0.55 8.37 7.85 2bn6A19 LEU 678 HA -0.76 -0.24 0.37 -0.75 4.35 2.97 2bn6A19 LEU 678 HB2 -0.14 0.14 0.06 -0.04 1.64 1.66 2bn6A19 LEU 678 HB3 -0.10 0.13 -0.00 -0.04 1.64 1.63 2bn6A19 LEU 678 HG -0.20 0.08 -0.05 -0.04 1.64 1.43 2bn6A19 LEU 678 HD13 -0.55 -0.03 0.00 -0.04 0.93 0.31 2bn6A19 LEU 678 HD23 -0.08 0.03 -0.05 -0.04 0.89 0.75 2bn6A19 LYS 679 H 0.00 0.24 -0.69 -0.55 8.42 7.42 2bn6A19 LYS 679 HA 0.04 0.08 0.43 -0.75 4.32 4.12 2bn6A19 LYS 679 HB2 0.02 0.04 0.08 -0.04 1.87 1.96 2bn6A19 LYS 679 HB3 0.04 -0.02 0.00 -0.04 1.79 1.77 2bn6A19 LYS 679 HG2 0.03 -0.00 0.08 -0.04 1.46 1.53 2bn6A19 LYS 679 HG3 0.02 -0.02 0.02 -0.04 1.46 1.44 2bn6A19 LYS 679 HD2 0.02 -0.00 0.03 -0.04 1.69 1.69 2bn6A19 LYS 679 HD3 0.01 -0.03 0.02 -0.04 1.68 1.64 2bn6A19 LYS 679 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 2bn6A19 LYS 679 HE3 0.01 0.03 0.03 -0.04 2.99 3.02 2bn6A19 ASN 680 H 0.21 0.53 -0.59 -0.55 8.53 8.14 2bn6A19 ASN 680 HA 0.10 -0.12 0.35 -0.75 4.76 4.33 2bn6A19 ASN 680 HB2 0.32 0.17 0.17 -0.04 2.88 3.49 2bn6A19 ASN 680 HB3 0.26 -0.02 -0.02 -0.04 2.79 2.97 2bn6A19 ASN 680 HD21 -0.01 -0.03 -0.04 -0.04 7.03 6.91 2bn6A19 ASN 680 HD22 -0.03 -0.03 -0.05 -0.04 7.74 7.58 2bn6A19 LYS 681 H 0.04 -0.05 0.15 -0.55 8.42 8.01 2bn6A19 LYS 681 HA 0.04 0.39 0.90 -0.75 4.32 4.90 2bn6A19 LYS 681 HB2 0.02 -0.15 0.24 -0.04 1.87 1.94 2bn6A19 LYS 681 HB3 0.02 -0.10 0.08 -0.04 1.79 1.74 2bn6A19 LYS 681 HG2 0.04 0.22 -0.05 -0.04 1.46 1.62 2bn6A19 LYS 681 HG3 0.03 0.00 0.03 -0.04 1.46 1.49 2bn6A19 LYS 681 HD2 0.02 0.02 0.02 -0.04 1.69 1.70 2bn6A19 LYS 681 HD3 0.02 -0.08 0.04 -0.04 1.68 1.61 2bn6A19 LYS 681 HE2 0.01 -0.06 0.02 -0.04 2.99 2.92 2bn6A19 LYS 681 HE3 0.02 0.04 0.03 -0.04 2.99 3.03 2bn6A19 GLN 682 H 0.00 0.06 0.16 -0.55 8.47 8.15 2bn6A19 GLN 682 HA -0.01 -0.02 0.32 -0.75 4.36 3.90 2bn6A19 GLN 682 HB2 -0.05 -0.07 -0.33 -0.04 2.15 1.66 2bn6A19 GLN 682 HB3 -0.05 0.17 0.17 -0.04 2.02 2.27 2bn6A19 GLN 682 HG2 -0.05 0.01 0.03 -0.04 2.40 2.35 2bn6A19 GLN 682 HG3 -0.03 0.01 0.10 -0.04 2.39 2.43 2bn6A19 GLN 682 HE21 -0.03 0.02 -0.00 -0.04 6.97 6.92 2bn6A19 GLN 682 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.63 2bn6A19 ASN 683 H -0.00 -0.02 -0.32 -0.55 8.53 7.65 2bn6A19 ASN 683 HA -0.01 0.23 0.32 -0.75 4.76 4.55 2bn6A19 ASN 683 HB2 0.01 -0.01 -0.02 -0.04 2.88 2.81 2bn6A19 ASN 683 HB3 0.00 -0.02 0.03 -0.04 2.79 2.76 2bn6A19 ASN 683 HD21 0.01 -0.02 0.00 -0.04 7.03 6.98 2bn6A19 ASN 683 HD22 0.01 0.00 0.00 -0.04 7.74 7.72