============================================================================= 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 8.717 -3.435 7.028 -99.200 -91.000 TRP 8 1.040 3.822 -7.119 1.251 -99.200 -91.000 TRP6 8 1.020 6.157 -7.210 0.992 -99.200 -91.000 TYR 11 0.840 2.192 -6.934 -4.987 -99.200 -91.000 TYR 12 0.840 -0.811 1.212 -1.979 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bn6A24 GLY 651 HA2 -0.06 0.02 0.21 -0.51 4.01 3.67 2bn6A24 GLY 651 HA3 -0.06 0.00 0.12 -0.51 4.01 3.57 2bn6A24 ALA 652 H -0.17 0.15 0.09 -0.55 8.40 7.93 2bn6A24 ALA 652 HA -0.17 0.10 0.55 -0.75 4.34 4.07 2bn6A24 ALA 652 HB3 -0.54 -0.01 -0.15 -0.04 1.41 0.68 2bn6A24 ASP 653 H -0.33 0.16 0.14 -0.55 8.40 7.83 2bn6A24 ASP 653 HA -0.04 0.01 0.49 -0.75 4.63 4.33 2bn6A24 ASP 653 HB2 -0.05 0.19 -0.27 -0.04 2.71 2.55 2bn6A24 ASP 653 HB3 0.02 -0.09 0.14 -0.04 2.70 2.74 2bn6A24 TYR 654 H 0.28 0.11 0.14 -0.55 8.29 8.27 2bn6A24 TYR 654 HA 0.09 0.06 0.51 -0.75 4.56 4.47 2bn6A24 TYR 654 HB2 -0.51 -0.03 0.20 -0.04 3.06 2.67 2bn6A24 TYR 654 HB3 -0.12 0.25 -0.06 -0.04 2.98 3.00 2bn6A24 TYR 654 HD2 -0.13 -0.01 -0.13 -0.04 7.15 6.84 2bn6A24 TYR 654 HE2 -0.08 0.06 -0.06 -0.04 6.85 6.73 2bn6A24 SER 655 H 0.23 0.15 0.16 -0.55 8.46 8.45 2bn6A24 SER 655 HA 0.11 0.20 0.92 -0.75 4.49 4.96 2bn6A24 SER 655 HB2 0.13 0.02 0.23 -0.04 3.95 4.28 2bn6A24 SER 655 HB3 0.05 0.08 0.14 -0.04 3.93 4.16 2bn6A24 ALA 656 H 0.26 -0.04 0.01 -0.55 8.40 8.09 2bn6A24 ALA 656 HA 0.12 0.31 0.94 -0.75 4.34 4.95 2bn6A24 ALA 656 HB3 0.10 0.05 0.01 -0.04 1.41 1.53 2bn6A24 GLN 657 H 0.37 -0.01 0.04 -0.55 8.47 8.33 2bn6A24 GLN 657 HA 0.08 0.21 0.53 -0.75 4.36 4.43 2bn6A24 GLN 657 HB2 0.35 0.01 0.11 -0.04 2.15 2.58 2bn6A24 GLN 657 HB3 -0.01 0.07 -0.02 -0.04 2.02 2.01 2bn6A24 GLN 657 HG2 -0.02 0.06 0.01 -0.04 2.40 2.42 2bn6A24 GLN 657 HG3 -0.05 0.01 0.04 -0.04 2.39 2.35 2bn6A24 GLN 657 HE21 0.05 0.04 -0.03 -0.04 6.97 6.98 2bn6A24 GLN 657 HE22 0.11 0.03 -0.00 -0.04 7.69 7.79 2bn6A24 TRP 658 H 0.84 0.06 -0.21 -0.55 7.97 8.11 2bn6A24 TRP 658 HA 0.18 0.19 0.54 -0.75 4.62 4.78 2bn6A24 TRP 658 HB2 0.03 0.06 0.02 -0.04 3.23 3.29 2bn6A24 TRP 658 HB3 0.02 0.02 -0.00 -0.04 3.23 3.23 2bn6A24 TRP 658 HD1 -0.08 -0.00 0.00 -0.04 7.22 7.10 2bn6A24 TRP 658 HE1 -0.09 0.02 -0.01 -0.04 10.20 10.09 2bn6A24 TRP 658 HE3 0.07 -0.33 -0.01 -0.04 7.59 7.27 2bn6A24 TRP 658 HZ2 -0.02 0.03 -0.00 -0.04 7.44 7.40 2bn6A24 TRP 658 HZ3 0.08 -0.01 0.03 -0.04 7.13 7.19 2bn6A24 TRP 658 HH2 0.04 0.05 0.01 -0.04 7.19 7.25 2bn6A24 ALA 659 H 0.23 -0.06 -0.81 -0.55 8.40 7.22 2bn6A24 ALA 659 HA -0.03 0.06 0.33 -0.75 4.34 3.95 2bn6A24 ALA 659 HB3 0.13 0.01 -0.05 -0.04 1.41 1.46 2bn6A24 GLU 660 H -0.12 0.25 -0.63 -0.55 8.60 7.55 2bn6A24 GLU 660 HA -0.41 0.12 0.53 -0.75 4.29 3.77 2bn6A24 GLU 660 HB2 -0.33 0.13 0.05 -0.04 2.09 1.89 2bn6A24 GLU 660 HB3 -0.32 -0.01 0.06 -0.04 1.99 1.67 2bn6A24 GLU 660 HG2 -0.14 -0.03 0.01 -0.04 2.34 2.14 2bn6A24 GLU 660 HG3 -0.14 0.11 0.01 -0.04 2.34 2.28 2bn6A24 TYR 661 H -0.01 0.24 -0.60 -0.55 8.29 7.38 2bn6A24 TYR 661 HA -0.09 0.17 0.64 -0.75 4.56 4.53 2bn6A24 TYR 661 HB2 -0.06 0.15 0.05 -0.04 3.06 3.17 2bn6A24 TYR 661 HB3 -0.05 -0.03 0.07 -0.04 2.98 2.93 2bn6A24 TYR 661 HD2 -0.16 -0.03 0.11 -0.04 7.15 7.03 2bn6A24 TYR 661 HE2 -0.27 0.02 -0.02 -0.04 6.85 6.54 2bn6A24 TYR 662 H -0.19 0.26 -0.43 -0.55 8.29 7.38 2bn6A24 TYR 662 HA 0.08 0.11 0.48 -0.75 4.56 4.47 2bn6A24 TYR 662 HB2 0.06 0.13 -0.10 -0.04 3.06 3.11 2bn6A24 TYR 662 HB3 0.10 0.06 0.00 -0.04 2.98 3.10 2bn6A24 TYR 662 HD2 0.06 -0.00 -0.21 -0.04 7.15 6.96 2bn6A24 TYR 662 HE2 0.05 -0.03 -0.01 -0.04 6.85 6.82 2bn6A24 ARG 663 H 0.07 0.31 -0.34 -0.55 8.46 7.95 2bn6A24 ARG 663 HA 0.22 0.02 0.44 -0.75 4.34 4.26 2bn6A24 ARG 663 HB2 0.12 0.02 0.14 -0.04 1.90 2.14 2bn6A24 ARG 663 HB3 0.41 0.01 0.04 -0.04 1.80 2.23 2bn6A24 ARG 663 HG2 -0.01 0.01 0.02 -0.04 1.67 1.65 2bn6A24 ARG 663 HG3 -0.14 -0.01 -0.08 -0.04 1.67 1.39 2bn6A24 ARG 663 HD2 -0.10 0.19 -0.11 -0.04 3.22 3.16 2bn6A24 ARG 663 HD3 -0.00 -0.04 -0.20 -0.04 3.22 2.94 2bn6A24 SER 664 H 0.08 0.03 -1.06 -0.55 8.46 6.96 2bn6A24 SER 664 HA 0.02 0.24 0.94 -0.75 4.49 4.93 2bn6A24 SER 664 HB2 -0.07 0.11 -0.11 -0.04 3.95 3.84 2bn6A24 SER 664 HB3 -0.01 0.03 0.00 -0.04 3.93 3.92 2bn6A24 VAL 665 H 0.09 0.37 0.02 -0.55 8.24 8.17 2bn6A24 VAL 665 HA 0.05 0.21 0.74 -0.75 4.13 4.37 2bn6A24 VAL 665 HB 0.06 0.00 0.20 -0.04 2.12 2.33 2bn6A24 VAL 665 HG13 0.08 0.01 0.02 -0.04 0.97 1.05 2bn6A24 VAL 665 HG23 0.11 -0.04 0.06 -0.04 0.95 1.04 2bn6A24 GLY 666 H 0.05 0.19 -0.78 -0.55 8.43 7.35 2bn6A24 GLY 666 HA2 0.03 0.12 0.39 -0.51 4.01 4.04 2bn6A24 GLY 666 HA3 0.04 0.01 0.25 -0.51 4.01 3.80 2bn6A24 LYS 667 H 0.10 0.32 -0.18 -0.55 8.42 8.11 2bn6A24 LYS 667 HA 0.05 0.16 0.90 -0.75 4.32 4.68 2bn6A24 LYS 667 HB2 0.14 0.08 0.08 -0.04 1.87 2.13 2bn6A24 LYS 667 HB3 0.22 -0.18 0.16 -0.04 1.79 1.95 2bn6A24 LYS 667 HG2 0.09 -0.13 0.05 -0.04 1.46 1.43 2bn6A24 LYS 667 HG3 0.07 0.10 0.04 -0.04 1.46 1.62 2bn6A24 LYS 667 HD2 0.08 0.06 -0.02 -0.04 1.69 1.77 2bn6A24 LYS 667 HD3 0.12 0.05 -0.05 -0.04 1.68 1.76 2bn6A24 LYS 667 HE2 0.15 0.02 -0.07 -0.04 2.99 3.05 2bn6A24 LYS 667 HE3 0.14 -0.08 -0.06 -0.04 2.99 2.94 2bn6A24 ILE 668 H 0.05 0.13 -0.29 -0.55 8.25 7.60 2bn6A24 ILE 668 HA -0.03 0.04 0.17 -0.75 4.18 3.61 2bn6A24 ILE 668 HB 0.04 0.04 0.06 -0.04 1.89 1.99 2bn6A24 ILE 668 HG12 -0.04 0.01 -0.09 -0.04 1.49 1.33 2bn6A24 ILE 668 HG13 0.00 0.00 0.05 -0.04 1.21 1.23 2bn6A24 ILE 668 HG23 0.00 -0.02 -0.10 -0.04 0.93 0.78 2bn6A24 ILE 668 HD13 0.01 0.02 -0.02 -0.04 0.88 0.85 2bn6A24 GLU 669 H -0.02 0.08 -0.58 -0.55 8.60 7.54 2bn6A24 GLU 669 HA -0.06 0.20 0.70 -0.75 4.29 4.37 2bn6A24 GLU 669 HB2 -0.02 0.05 0.02 -0.04 2.09 2.09 2bn6A24 GLU 669 HB3 -0.02 0.04 0.02 -0.04 1.99 1.99 2bn6A24 GLU 669 HG2 -0.00 -0.02 0.07 -0.04 2.34 2.35 2bn6A24 GLU 669 HG3 -0.01 0.02 0.03 -0.04 2.34 2.34 2bn6A24 GLU 670 H -0.02 0.09 0.01 -0.55 8.60 8.14 2bn6A24 GLU 670 HA -0.02 0.09 0.41 -0.75 4.29 4.01 2bn6A24 GLU 670 HB2 0.03 0.00 0.19 -0.04 2.09 2.27 2bn6A24 GLU 670 HB3 0.04 -0.00 0.03 -0.04 1.99 2.02 2bn6A24 GLU 670 HG2 0.02 -0.00 0.07 -0.04 2.34 2.39 2bn6A24 GLU 670 HG3 0.00 0.00 0.06 -0.04 2.34 2.37 2bn6A24 ALA 671 H -0.16 0.45 -0.69 -0.55 8.40 7.46 2bn6A24 ALA 671 HA -0.36 -0.06 0.33 -0.75 4.34 3.50 2bn6A24 ALA 671 HB3 -1.51 0.09 -0.09 -0.04 1.41 -0.14 2bn6A24 GLU 672 H -0.22 0.43 -0.23 -0.55 8.60 8.03 2bn6A24 GLU 672 HA -0.11 0.02 0.31 -0.75 4.29 3.75 2bn6A24 GLU 672 HB2 -0.07 0.09 0.05 -0.04 2.09 2.12 2bn6A24 GLU 672 HB3 -0.05 -0.02 0.09 -0.04 1.99 1.97 2bn6A24 GLU 672 HG2 -0.07 -0.03 0.06 -0.04 2.34 2.27 2bn6A24 GLU 672 HG3 -0.14 0.05 0.14 -0.04 2.34 2.35 2bn6A24 ALA 673 H -0.07 0.38 -0.88 -0.55 8.40 7.28 2bn6A24 ALA 673 HA -0.01 0.09 0.55 -0.75 4.34 4.22 2bn6A24 ALA 673 HB3 -0.00 -0.03 0.16 -0.04 1.41 1.49 2bn6A24 ILE 674 H 0.06 0.35 0.16 -0.55 8.25 8.28 2bn6A24 ILE 674 HA 0.03 0.08 0.51 -0.75 4.18 4.05 2bn6A24 ILE 674 HB 0.09 0.03 0.08 -0.04 1.89 2.05 2bn6A24 ILE 674 HG12 0.03 -0.02 0.22 -0.04 1.49 1.68 2bn6A24 ILE 674 HG13 0.08 0.03 0.00 -0.04 1.21 1.29 2bn6A24 ILE 674 HG23 0.35 0.06 -0.09 -0.04 0.93 1.21 2bn6A24 ILE 674 HD13 0.28 0.03 -0.34 -0.04 0.88 0.81 2bn6A24 GLU 675 H 0.08 0.53 -0.42 -0.55 8.60 8.24 2bn6A24 GLU 675 HA 0.24 0.17 0.64 -0.75 4.29 4.58 2bn6A24 GLU 675 HB2 0.08 0.04 -0.04 -0.04 2.09 2.13 2bn6A24 GLU 675 HB3 0.00 0.01 -0.06 -0.04 1.99 1.90 2bn6A24 GLU 675 HG2 0.12 -0.03 0.05 -0.04 2.34 2.44 2bn6A24 GLU 675 HG3 0.31 -0.02 0.03 -0.04 2.34 2.62 2bn6A24 LYS 676 H 0.04 0.38 -0.37 -0.55 8.42 7.91 2bn6A24 LYS 676 HA 0.04 0.08 0.61 -0.75 4.32 4.29 2bn6A24 LYS 676 HB2 0.01 0.37 0.27 -0.04 1.87 2.47 2bn6A24 LYS 676 HB3 0.01 0.01 0.09 -0.04 1.79 1.87 2bn6A24 LYS 676 HG2 0.01 -0.03 0.08 -0.04 1.46 1.48 2bn6A24 LYS 676 HG3 0.02 -0.05 0.15 -0.04 1.46 1.54 2bn6A24 LYS 676 HD2 -0.00 0.10 0.08 -0.04 1.69 1.83 2bn6A24 LYS 676 HD3 0.00 -0.04 0.04 -0.04 1.68 1.64 2bn6A24 LYS 676 HE2 0.01 -0.00 -0.00 -0.04 2.99 2.96 2bn6A24 LYS 676 HE3 -0.00 -0.02 0.02 -0.04 2.99 2.95 2bn6A24 THR 677 H 0.06 0.21 -0.59 -0.55 8.28 7.41 2bn6A24 THR 677 HA 0.05 0.15 0.60 -0.75 4.39 4.44 2bn6A24 THR 677 HB 0.04 -0.09 -0.04 -0.04 4.32 4.19 2bn6A24 THR 677 HG23 -0.05 0.01 0.02 -0.04 1.22 1.16 2bn6A24 LEU 678 H 0.09 0.30 -0.36 -0.55 8.37 7.86 2bn6A24 LEU 678 HA 0.11 -0.20 0.34 -0.75 4.35 3.86 2bn6A24 LEU 678 HB2 0.10 0.32 0.15 -0.04 1.64 2.18 2bn6A24 LEU 678 HB3 0.07 0.05 -0.08 -0.04 1.64 1.64 2bn6A24 LEU 678 HG 0.12 -0.34 -0.39 -0.04 1.64 0.99 2bn6A24 LEU 678 HD13 0.11 0.08 0.05 -0.04 0.93 1.12 2bn6A24 LEU 678 HD23 0.07 0.00 -0.02 -0.04 0.89 0.90 2bn6A24 LYS 679 H 0.06 0.18 -0.64 -0.55 8.42 7.46 2bn6A24 LYS 679 HA 0.03 0.04 0.26 -0.75 4.32 3.89 2bn6A24 LYS 679 HB2 0.03 0.12 0.05 -0.04 1.87 2.04 2bn6A24 LYS 679 HB3 0.03 -0.01 -0.09 -0.04 1.79 1.68 2bn6A24 LYS 679 HG2 0.02 -0.02 0.02 -0.04 1.46 1.44 2bn6A24 LYS 679 HG3 0.02 -0.01 0.03 -0.04 1.46 1.46 2bn6A24 LYS 679 HD2 0.01 -0.02 0.00 -0.04 1.69 1.65 2bn6A24 LYS 679 HD3 0.02 0.03 0.09 -0.04 1.68 1.78 2bn6A24 LYS 679 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 2bn6A24 LYS 679 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 2bn6A24 ASN 680 H 0.07 0.55 -0.70 -0.55 8.53 7.90 2bn6A24 ASN 680 HA 0.03 -0.10 0.33 -0.75 4.76 4.27 2bn6A24 ASN 680 HB2 0.15 0.07 0.19 -0.04 2.88 3.25 2bn6A24 ASN 680 HB3 0.05 -0.18 0.21 -0.04 2.79 2.84 2bn6A24 ASN 680 HD21 0.25 -0.00 0.01 -0.04 7.03 7.25 2bn6A24 ASN 680 HD22 0.06 0.01 -0.04 -0.04 7.74 7.72 2bn6A24 LYS 681 H 0.00 0.04 0.18 -0.55 8.42 8.09 2bn6A24 LYS 681 HA -0.03 0.20 0.49 -0.75 4.32 4.22 2bn6A24 LYS 681 HB2 -0.01 0.14 -0.17 -0.04 1.87 1.80 2bn6A24 LYS 681 HB3 -0.00 0.02 0.12 -0.04 1.79 1.88 2bn6A24 LYS 681 HG2 -0.01 -0.00 -0.09 -0.04 1.46 1.31 2bn6A24 LYS 681 HG3 -0.01 -0.03 0.03 -0.04 1.46 1.41 2bn6A24 LYS 681 HD2 0.00 -0.00 0.01 -0.04 1.69 1.66 2bn6A24 LYS 681 HD3 -0.00 -0.03 0.07 -0.04 1.68 1.67 2bn6A24 LYS 681 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.88 2bn6A24 LYS 681 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.92 2bn6A24 GLN 682 H -0.02 0.24 0.11 -0.55 8.47 8.25 2bn6A24 GLN 682 HA -0.00 0.09 0.70 -0.75 4.36 4.40 2bn6A24 GLN 682 HB2 -0.01 0.02 0.14 -0.04 2.15 2.26 2bn6A24 GLN 682 HB3 -0.00 0.01 0.05 -0.04 2.02 2.04 2bn6A24 GLN 682 HG2 0.00 0.03 0.01 -0.04 2.40 2.40 2bn6A24 GLN 682 HG3 -0.00 -0.08 0.08 -0.04 2.39 2.35 2bn6A24 GLN 682 HE21 -0.00 0.02 0.02 -0.04 6.97 6.96 2bn6A24 GLN 682 HE22 0.00 -0.00 0.00 -0.04 7.69 7.65 2bn6A24 ASN 683 H -0.00 0.21 0.13 -0.55 8.53 8.32 2bn6A24 ASN 683 HA -0.01 0.25 0.70 -0.75 4.76 4.95 2bn6A24 ASN 683 HB2 -0.01 0.07 -0.05 -0.04 2.88 2.85 2bn6A24 ASN 683 HB3 -0.00 -0.01 0.10 -0.04 2.79 2.83 2bn6A24 ASN 683 HD21 -0.01 0.02 -0.02 -0.04 7.03 6.99 2bn6A24 ASN 683 HD22 -0.00 -0.02 0.00 -0.04 7.74 7.68