============================================================================= 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 9.890 -0.324 5.746 -99.200 -91.000 TRP 8 1.040 3.022 -7.093 1.501 -99.200 -91.000 TRP6 8 1.020 1.183 -7.888 0.267 -99.200 -91.000 TYR 11 0.840 2.128 -7.193 -4.912 -99.200 -91.000 TYR 12 0.840 -3.139 -3.906 0.576 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bn6A1 GLY 651 HA2 0.03 -0.07 0.09 -0.51 4.01 3.55 2bn6A1 GLY 651 HA3 0.03 -0.04 0.21 -0.51 4.01 3.70 2bn6A1 ALA 652 H 0.07 0.12 0.11 -0.55 8.40 8.16 2bn6A1 ALA 652 HA 0.09 0.13 0.49 -0.75 4.34 4.30 2bn6A1 ALA 652 HB3 0.22 -0.01 0.15 -0.04 1.41 1.73 2bn6A1 ASP 653 H 0.13 0.08 0.11 -0.55 8.40 8.17 2bn6A1 ASP 653 HA -0.09 -0.06 0.43 -0.75 4.63 4.15 2bn6A1 ASP 653 HB2 0.02 0.00 -0.29 -0.04 2.71 2.40 2bn6A1 ASP 653 HB3 0.04 0.28 0.21 -0.04 2.70 3.19 2bn6A1 TYR 654 H -0.51 0.03 0.18 -0.55 8.29 7.44 2bn6A1 TYR 654 HA 0.05 0.30 0.94 -0.75 4.56 5.09 2bn6A1 TYR 654 HB2 0.06 0.02 -0.03 -0.04 3.06 3.07 2bn6A1 TYR 654 HB3 0.04 0.15 -0.08 -0.04 2.98 3.05 2bn6A1 TYR 654 HD2 0.04 -0.01 -0.19 -0.04 7.15 6.95 2bn6A1 TYR 654 HE2 0.03 -0.02 0.00 -0.04 6.85 6.82 2bn6A1 SER 655 H -0.76 0.19 0.08 -0.55 8.46 7.43 2bn6A1 SER 655 HA 0.17 0.12 0.51 -0.75 4.49 4.53 2bn6A1 SER 655 HB2 -0.22 -0.00 -0.33 -0.04 3.95 3.36 2bn6A1 SER 655 HB3 -0.04 0.25 0.28 -0.04 3.93 4.38 2bn6A1 ALA 656 H -0.01 0.01 -1.19 -0.55 8.40 6.67 2bn6A1 ALA 656 HA 0.04 0.26 0.82 -0.75 4.34 4.70 2bn6A1 ALA 656 HB3 -0.02 0.03 -0.06 -0.04 1.41 1.32 2bn6A1 GLN 657 H 0.07 0.19 -0.04 -0.55 8.47 8.13 2bn6A1 GLN 657 HA 0.05 0.12 0.37 -0.75 4.36 4.15 2bn6A1 GLN 657 HB2 0.02 0.07 0.10 -0.04 2.15 2.30 2bn6A1 GLN 657 HB3 0.05 0.11 0.19 -0.04 2.02 2.33 2bn6A1 GLN 657 HG2 -0.15 -0.01 -0.33 -0.04 2.40 1.87 2bn6A1 GLN 657 HG3 0.02 -0.02 -0.06 -0.04 2.39 2.29 2bn6A1 GLN 657 HE21 -0.03 0.00 0.04 -0.04 6.97 6.94 2bn6A1 GLN 657 HE22 -0.04 0.02 0.02 -0.04 7.69 7.65 2bn6A1 TRP 658 H 0.24 0.21 -0.27 -0.55 7.97 7.59 2bn6A1 TRP 658 HA -0.07 0.13 0.48 -0.75 4.62 4.41 2bn6A1 TRP 658 HB2 -0.01 0.05 0.06 -0.04 3.23 3.29 2bn6A1 TRP 658 HB3 -0.05 0.06 -0.11 -0.04 3.23 3.08 2bn6A1 TRP 658 HD1 -0.03 0.02 -0.02 -0.04 7.22 7.15 2bn6A1 TRP 658 HE1 -0.09 0.02 -0.01 -0.04 10.20 10.08 2bn6A1 TRP 658 HE3 -0.43 -0.10 0.20 -0.04 7.59 7.22 2bn6A1 TRP 658 HZ2 -0.17 0.02 -0.01 -0.04 7.44 7.24 2bn6A1 TRP 658 HZ3 -0.48 -0.05 0.00 -0.04 7.13 6.56 2bn6A1 TRP 658 HH2 -0.26 0.02 -0.01 -0.04 7.19 6.90 2bn6A1 ALA 659 H 0.23 0.06 -0.66 -0.55 8.40 7.49 2bn6A1 ALA 659 HA 0.29 -0.00 0.36 -0.75 4.34 4.23 2bn6A1 ALA 659 HB3 0.13 0.08 0.05 -0.04 1.41 1.63 2bn6A1 GLU 660 H 0.18 0.27 -0.75 -0.55 8.60 7.76 2bn6A1 GLU 660 HA 0.06 0.06 0.42 -0.75 4.29 4.08 2bn6A1 GLU 660 HB2 0.05 0.27 0.14 -0.04 2.09 2.51 2bn6A1 GLU 660 HB3 -0.08 -0.04 -0.06 -0.04 1.99 1.77 2bn6A1 GLU 660 HG2 0.02 -0.04 -0.03 -0.04 2.34 2.25 2bn6A1 GLU 660 HG3 0.03 0.06 -0.11 -0.04 2.34 2.27 2bn6A1 TYR 661 H 0.38 0.33 -0.23 -0.55 8.29 8.22 2bn6A1 TYR 661 HA 0.01 0.09 0.40 -0.75 4.56 4.30 2bn6A1 TYR 661 HB2 0.10 0.15 0.14 -0.04 3.06 3.41 2bn6A1 TYR 661 HB3 0.06 -0.02 -0.02 -0.04 2.98 2.96 2bn6A1 TYR 661 HD2 -0.11 0.09 0.11 -0.04 7.15 7.19 2bn6A1 TYR 661 HE2 -0.24 0.01 -0.01 -0.04 6.85 6.56 2bn6A1 TYR 662 H 0.15 0.35 -0.28 -0.55 8.29 7.97 2bn6A1 TYR 662 HA 0.14 0.04 0.24 -0.75 4.56 4.22 2bn6A1 TYR 662 HB2 0.11 0.21 -0.07 -0.04 3.06 3.27 2bn6A1 TYR 662 HB3 0.06 0.02 -0.47 -0.04 2.98 2.56 2bn6A1 TYR 662 HD2 0.07 -0.03 -0.06 -0.04 7.15 7.10 2bn6A1 TYR 662 HE2 -0.11 0.00 -0.06 -0.04 6.85 6.64 2bn6A1 ARG 663 H 0.17 0.34 -0.81 -0.55 8.46 7.61 2bn6A1 ARG 663 HA 0.09 -0.08 0.39 -0.75 4.34 3.98 2bn6A1 ARG 663 HB2 0.04 0.20 0.05 -0.04 1.90 2.14 2bn6A1 ARG 663 HB3 0.04 -0.06 0.11 -0.04 1.80 1.85 2bn6A1 ARG 663 HG2 0.11 0.16 0.22 -0.04 1.67 2.12 2bn6A1 ARG 663 HG3 0.05 -0.06 0.06 -0.04 1.67 1.68 2bn6A1 ARG 663 HD2 0.06 -0.07 0.04 -0.04 3.22 3.21 2bn6A1 ARG 663 HD3 0.12 -0.08 -0.03 -0.04 3.22 3.19 2bn6A1 SER 664 H 0.10 0.55 -0.41 -0.55 8.46 8.15 2bn6A1 SER 664 HA 0.04 0.19 0.98 -0.75 4.49 4.95 2bn6A1 SER 664 HB2 0.01 0.02 0.01 -0.04 3.95 3.95 2bn6A1 SER 664 HB3 0.00 -0.02 0.11 -0.04 3.93 3.99 2bn6A1 VAL 665 H 0.16 0.30 0.05 -0.55 8.24 8.19 2bn6A1 VAL 665 HA 0.10 0.20 0.67 -0.75 4.13 4.35 2bn6A1 VAL 665 HB 0.30 -0.10 0.00 -0.04 2.12 2.28 2bn6A1 VAL 665 HG13 0.16 0.01 0.07 -0.04 0.97 1.16 2bn6A1 VAL 665 HG23 0.21 -0.02 -0.14 -0.04 0.95 0.96 2bn6A1 GLY 666 H 0.08 0.17 -0.80 -0.55 8.43 7.33 2bn6A1 GLY 666 HA2 0.04 0.10 0.37 -0.51 4.01 4.02 2bn6A1 GLY 666 HA3 0.04 0.02 0.25 -0.51 4.01 3.81 2bn6A1 LYS 667 H 0.12 0.49 -0.23 -0.55 8.42 8.24 2bn6A1 LYS 667 HA -0.04 0.18 0.91 -0.75 4.32 4.62 2bn6A1 LYS 667 HB2 0.23 0.10 -0.10 -0.04 1.87 2.06 2bn6A1 LYS 667 HB3 -0.30 -0.11 0.06 -0.04 1.79 1.39 2bn6A1 LYS 667 HG2 -0.46 -0.10 0.06 -0.04 1.46 0.91 2bn6A1 LYS 667 HG3 -0.11 0.12 0.06 -0.04 1.46 1.49 2bn6A1 LYS 667 HD2 0.09 0.16 -0.06 -0.04 1.69 1.84 2bn6A1 LYS 667 HD3 -0.00 -0.04 -0.03 -0.04 1.68 1.56 2bn6A1 LYS 667 HE2 -0.14 -0.05 0.01 -0.04 2.99 2.77 2bn6A1 LYS 667 HE3 -0.02 0.06 -0.00 -0.04 2.99 2.98 2bn6A1 ILE 668 H 0.06 0.18 -0.08 -0.55 8.25 7.86 2bn6A1 ILE 668 HA 0.10 0.04 0.01 -0.75 4.18 3.58 2bn6A1 ILE 668 HB 0.05 0.12 0.14 -0.04 1.89 2.17 2bn6A1 ILE 668 HG12 0.05 -0.01 0.05 -0.04 1.49 1.54 2bn6A1 ILE 668 HG13 0.03 0.06 0.02 -0.04 1.21 1.28 2bn6A1 ILE 668 HG23 0.02 0.00 -0.09 -0.04 0.93 0.83 2bn6A1 ILE 668 HD13 0.02 -0.00 -0.25 -0.04 0.88 0.61 2bn6A1 GLU 669 H -0.01 0.07 -0.63 -0.55 8.60 7.48 2bn6A1 GLU 669 HA -0.01 0.14 0.49 -0.75 4.29 4.16 2bn6A1 GLU 669 HB2 -0.02 0.02 0.05 -0.04 2.09 2.09 2bn6A1 GLU 669 HB3 -0.04 0.03 0.01 -0.04 1.99 1.95 2bn6A1 GLU 669 HG2 -0.02 0.02 -0.01 -0.04 2.34 2.28 2bn6A1 GLU 669 HG3 -0.01 0.01 0.01 -0.04 2.34 2.31 2bn6A1 GLU 670 H -0.11 0.11 -0.01 -0.55 8.60 8.05 2bn6A1 GLU 670 HA -0.12 0.05 0.40 -0.75 4.29 3.87 2bn6A1 GLU 670 HB2 -0.23 0.00 0.18 -0.04 2.09 2.00 2bn6A1 GLU 670 HB3 -0.54 0.03 -0.00 -0.04 1.99 1.43 2bn6A1 GLU 670 HG2 -0.13 0.01 0.08 -0.04 2.34 2.25 2bn6A1 GLU 670 HG3 -0.21 0.04 0.05 -0.04 2.34 2.18 2bn6A1 ALA 671 H -0.08 0.57 -0.67 -0.55 8.40 7.68 2bn6A1 ALA 671 HA 0.22 -0.05 0.34 -0.75 4.34 4.10 2bn6A1 ALA 671 HB3 0.20 0.07 -0.06 -0.04 1.41 1.58 2bn6A1 GLU 672 H -0.00 0.57 -0.31 -0.55 8.60 8.32 2bn6A1 GLU 672 HA 0.02 0.01 0.35 -0.75 4.29 3.92 2bn6A1 GLU 672 HB2 0.00 -0.05 0.08 -0.04 2.09 2.08 2bn6A1 GLU 672 HB3 0.00 0.07 0.19 -0.04 1.99 2.21 2bn6A1 GLU 672 HG2 -0.03 -0.09 0.09 -0.04 2.34 2.27 2bn6A1 GLU 672 HG3 -0.01 -0.07 -0.13 -0.04 2.34 2.08 2bn6A1 ALA 673 H -0.03 0.34 -0.43 -0.55 8.40 7.74 2bn6A1 ALA 673 HA -0.01 0.07 0.47 -0.75 4.34 4.12 2bn6A1 ALA 673 HB3 -0.04 -0.01 0.15 -0.04 1.41 1.47 2bn6A1 ILE 674 H 0.02 0.32 0.08 -0.55 8.25 8.12 2bn6A1 ILE 674 HA 0.03 0.02 0.42 -0.75 4.18 3.89 2bn6A1 ILE 674 HB 0.06 -0.00 0.10 -0.04 1.89 2.01 2bn6A1 ILE 674 HG12 0.05 -0.06 0.17 -0.04 1.49 1.61 2bn6A1 ILE 674 HG13 -0.06 -0.01 -0.04 -0.04 1.21 1.07 2bn6A1 ILE 674 HG23 0.29 0.10 0.01 -0.04 0.93 1.30 2bn6A1 ILE 674 HD13 0.18 -0.02 -0.37 -0.04 0.88 0.63 2bn6A1 GLU 675 H 0.05 0.40 -0.74 -0.55 8.60 7.76 2bn6A1 GLU 675 HA 0.04 0.21 0.64 -0.75 4.29 4.42 2bn6A1 GLU 675 HB2 0.07 0.01 -0.02 -0.04 2.09 2.12 2bn6A1 GLU 675 HB3 0.03 0.08 0.08 -0.04 1.99 2.14 2bn6A1 GLU 675 HG2 0.01 -0.04 -0.12 -0.04 2.34 2.15 2bn6A1 GLU 675 HG3 0.02 -0.09 0.04 -0.04 2.34 2.28 2bn6A1 LYS 676 H 0.01 0.58 -0.13 -0.55 8.42 8.33 2bn6A1 LYS 676 HA -0.01 0.01 0.52 -0.75 4.32 4.09 2bn6A1 LYS 676 HB2 -0.00 0.09 0.23 -0.04 1.87 2.14 2bn6A1 LYS 676 HB3 0.00 0.14 0.19 -0.04 1.79 2.08 2bn6A1 LYS 676 HG2 0.01 -0.02 0.00 -0.04 1.46 1.41 2bn6A1 LYS 676 HG3 -0.00 -0.05 0.14 -0.04 1.46 1.51 2bn6A1 LYS 676 HD2 0.00 -0.03 0.04 -0.04 1.69 1.66 2bn6A1 LYS 676 HD3 -0.00 0.03 0.05 -0.04 1.68 1.72 2bn6A1 LYS 676 HE2 0.00 -0.02 0.01 -0.04 2.99 2.95 2bn6A1 LYS 676 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 2bn6A1 THR 677 H -0.01 0.28 -0.47 -0.55 8.28 7.53 2bn6A1 THR 677 HA 0.03 0.14 0.51 -0.75 4.39 4.32 2bn6A1 THR 677 HB 0.10 -0.10 -0.00 -0.04 4.32 4.28 2bn6A1 THR 677 HG23 0.09 0.00 0.03 -0.04 1.22 1.30 2bn6A1 LEU 678 H -0.14 0.39 -0.43 -0.55 8.37 7.64 2bn6A1 LEU 678 HA -1.06 -0.28 0.48 -0.75 4.35 2.73 2bn6A1 LEU 678 HB2 -0.24 -0.25 0.00 -0.04 1.64 1.12 2bn6A1 LEU 678 HB3 -0.16 0.09 -0.47 -0.04 1.64 1.07 2bn6A1 LEU 678 HG -0.09 0.12 -0.05 -0.04 1.64 1.57 2bn6A1 LEU 678 HD13 -0.07 -0.04 -0.19 -0.04 0.93 0.59 2bn6A1 LEU 678 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.82 2bn6A1 LYS 679 H -0.10 0.26 -0.46 -0.55 8.42 7.56 2bn6A1 LYS 679 HA -0.04 -0.04 0.33 -0.75 4.32 3.82 2bn6A1 LYS 679 HB2 -0.02 0.12 0.17 -0.04 1.87 2.09 2bn6A1 LYS 679 HB3 0.00 0.05 0.22 -0.04 1.79 2.01 2bn6A1 LYS 679 HG2 0.00 0.04 0.06 -0.04 1.46 1.53 2bn6A1 LYS 679 HG3 0.01 -0.18 -0.01 -0.04 1.46 1.24 2bn6A1 LYS 679 HD2 -0.00 -0.05 0.01 -0.04 1.69 1.61 2bn6A1 LYS 679 HD3 -0.02 0.02 0.03 -0.04 1.68 1.68 2bn6A1 LYS 679 HE2 -0.00 0.04 0.03 -0.04 2.99 3.01 2bn6A1 LYS 679 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 2bn6A1 ASN 680 H -0.01 0.17 0.30 -0.55 8.53 8.45 2bn6A1 ASN 680 HA 0.10 0.17 0.91 -0.75 4.76 5.19 2bn6A1 ASN 680 HB2 0.24 0.14 0.11 -0.04 2.88 3.33 2bn6A1 ASN 680 HB3 0.13 -0.15 0.33 -0.04 2.79 3.07 2bn6A1 ASN 680 HD21 0.13 0.02 0.02 -0.04 7.03 7.16 2bn6A1 ASN 680 HD22 0.48 0.11 -0.02 -0.04 7.74 8.27 2bn6A1 LYS 681 H 0.03 0.09 -0.16 -0.55 8.42 7.83 2bn6A1 LYS 681 HA 0.03 0.26 0.86 -0.75 4.32 4.72 2bn6A1 LYS 681 HB2 0.01 -0.06 0.07 -0.04 1.87 1.85 2bn6A1 LYS 681 HB3 0.01 0.08 -0.06 -0.04 1.79 1.78 2bn6A1 LYS 681 HG2 0.01 0.04 -0.01 -0.04 1.46 1.46 2bn6A1 LYS 681 HG3 0.02 0.09 0.02 -0.04 1.46 1.54 2bn6A1 LYS 681 HD2 0.01 -0.03 -0.17 -0.04 1.69 1.46 2bn6A1 LYS 681 HD3 0.01 -0.06 -0.04 -0.04 1.68 1.54 2bn6A1 LYS 681 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.90 2bn6A1 LYS 681 HE3 0.01 0.03 -0.03 -0.04 2.99 2.96 2bn6A1 GLN 682 H 0.03 -0.01 0.05 -0.55 8.47 7.99 2bn6A1 GLN 682 HA 0.02 0.13 0.43 -0.75 4.36 4.18 2bn6A1 GLN 682 HB2 0.02 -0.01 0.12 -0.04 2.15 2.23 2bn6A1 GLN 682 HB3 0.02 -0.04 0.10 -0.04 2.02 2.06 2bn6A1 GLN 682 HG2 0.02 0.04 -0.12 -0.04 2.40 2.30 2bn6A1 GLN 682 HG3 0.01 0.01 0.04 -0.04 2.39 2.41 2bn6A1 GLN 682 HE21 0.01 0.02 -0.05 -0.04 6.97 6.91 2bn6A1 GLN 682 HE22 0.01 0.00 -0.01 -0.04 7.69 7.65 2bn6A1 ASN 683 H 0.04 0.02 -0.16 -0.55 8.53 7.89 2bn6A1 ASN 683 HA 0.02 0.18 0.35 -0.75 4.76 4.56 2bn6A1 ASN 683 HB2 0.03 -0.02 0.03 -0.04 2.88 2.88 2bn6A1 ASN 683 HB3 0.04 0.02 0.03 -0.04 2.79 2.84 2bn6A1 ASN 683 HD21 0.02 0.01 -0.02 -0.04 7.03 7.00 2bn6A1 ASN 683 HD22 0.01 -0.00 0.00 -0.04 7.74 7.71