============================================================================= 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 9.921 -0.379 5.643 -99.200 -91.000 TRP 8 1.040 3.476 -7.060 1.706 -99.200 -91.000 TRP6 8 1.020 5.796 -7.194 1.328 -99.200 -91.000 TYR 11 0.840 1.989 -7.296 -4.517 -99.200 -91.000 TYR 12 0.840 -2.871 -3.852 0.769 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bn6A2 GLY 651 HA2 0.03 -0.07 0.11 -0.51 4.01 3.57 2bn6A2 GLY 651 HA3 0.03 -0.00 0.21 -0.51 4.01 3.74 2bn6A2 ALA 652 H 0.06 0.09 0.05 -0.55 8.40 8.06 2bn6A2 ALA 652 HA 0.13 -0.12 0.41 -0.75 4.34 4.01 2bn6A2 ALA 652 HB3 0.13 0.08 0.13 -0.04 1.41 1.71 2bn6A2 ASP 653 H 0.17 0.12 0.01 -0.55 8.40 8.15 2bn6A2 ASP 653 HA -0.05 0.16 0.68 -0.75 4.63 4.67 2bn6A2 ASP 653 HB2 0.04 -0.09 0.03 -0.04 2.71 2.64 2bn6A2 ASP 653 HB3 0.02 0.22 -0.15 -0.04 2.70 2.75 2bn6A2 TYR 654 H -0.44 0.23 0.12 -0.55 8.29 7.66 2bn6A2 TYR 654 HA 0.13 0.26 1.05 -0.75 4.56 5.24 2bn6A2 TYR 654 HB2 -0.10 0.04 0.01 -0.04 3.06 2.97 2bn6A2 TYR 654 HB3 0.00 0.06 0.03 -0.04 2.98 3.03 2bn6A2 TYR 654 HD2 -0.05 -0.08 -0.05 -0.04 7.15 6.93 2bn6A2 TYR 654 HE2 -0.02 0.03 0.01 -0.04 6.85 6.83 2bn6A2 SER 655 H -0.89 0.24 0.08 -0.55 8.46 7.34 2bn6A2 SER 655 HA 0.00 0.07 0.51 -0.75 4.49 4.32 2bn6A2 SER 655 HB2 -0.16 -0.02 0.02 -0.04 3.95 3.75 2bn6A2 SER 655 HB3 -0.04 0.10 0.20 -0.04 3.93 4.14 2bn6A2 ALA 656 H 0.08 0.03 -1.30 -0.55 8.40 6.67 2bn6A2 ALA 656 HA 0.06 0.24 0.79 -0.75 4.34 4.69 2bn6A2 ALA 656 HB3 0.02 0.03 -0.11 -0.04 1.41 1.31 2bn6A2 GLN 657 H 0.29 0.21 -0.05 -0.55 8.47 8.37 2bn6A2 GLN 657 HA 0.09 0.12 0.40 -0.75 4.36 4.22 2bn6A2 GLN 657 HB2 0.41 0.09 0.20 -0.04 2.15 2.80 2bn6A2 GLN 657 HB3 0.09 0.03 0.01 -0.04 2.02 2.10 2bn6A2 GLN 657 HG2 0.02 0.02 0.05 -0.04 2.40 2.45 2bn6A2 GLN 657 HG3 -0.01 -0.02 0.09 -0.04 2.39 2.42 2bn6A2 GLN 657 HE21 0.03 -0.04 -0.07 -0.04 6.97 6.85 2bn6A2 GLN 657 HE22 0.04 0.04 -0.04 -0.04 7.69 7.70 2bn6A2 TRP 658 H 0.75 0.17 -0.27 -0.55 7.97 8.07 2bn6A2 TRP 658 HA 0.03 0.16 0.60 -0.75 4.62 4.66 2bn6A2 TRP 658 HB2 0.01 0.02 0.02 -0.04 3.23 3.24 2bn6A2 TRP 658 HB3 -0.14 0.01 -0.05 -0.04 3.23 3.01 2bn6A2 TRP 658 HD1 -0.15 -0.00 -0.01 -0.04 7.22 7.02 2bn6A2 TRP 658 HE1 -0.09 0.02 -0.01 -0.04 10.20 10.08 2bn6A2 TRP 658 HE3 0.05 -0.12 0.09 -0.04 7.59 7.57 2bn6A2 TRP 658 HZ2 -0.03 0.02 -0.01 -0.04 7.44 7.38 2bn6A2 TRP 658 HZ3 0.06 0.02 0.08 -0.04 7.13 7.26 2bn6A2 TRP 658 HH2 0.02 0.02 0.01 -0.04 7.19 7.20 2bn6A2 ALA 659 H 0.27 0.08 -0.53 -0.55 8.40 7.67 2bn6A2 ALA 659 HA 0.33 0.00 0.33 -0.75 4.34 4.24 2bn6A2 ALA 659 HB3 0.14 0.04 0.00 -0.04 1.41 1.55 2bn6A2 GLU 660 H 0.11 0.20 -0.80 -0.55 8.60 7.57 2bn6A2 GLU 660 HA -0.01 0.08 0.40 -0.75 4.29 4.00 2bn6A2 GLU 660 HB2 -0.13 0.19 0.09 -0.04 2.09 2.20 2bn6A2 GLU 660 HB3 -0.23 -0.03 -0.07 -0.04 1.99 1.62 2bn6A2 GLU 660 HG2 0.00 0.10 -0.04 -0.04 2.34 2.36 2bn6A2 GLU 660 HG3 -0.05 -0.06 -0.07 -0.04 2.34 2.13 2bn6A2 TYR 661 H 0.12 0.28 -0.23 -0.55 8.29 7.91 2bn6A2 TYR 661 HA -0.09 0.09 0.38 -0.75 4.56 4.19 2bn6A2 TYR 661 HB2 -0.37 0.11 0.14 -0.04 3.06 2.90 2bn6A2 TYR 661 HB3 -0.18 -0.02 0.01 -0.04 2.98 2.75 2bn6A2 TYR 661 HD2 -0.24 0.02 0.17 -0.04 7.15 7.06 2bn6A2 TYR 661 HE2 -0.35 0.01 0.00 -0.04 6.85 6.47 2bn6A2 TYR 662 H -0.03 0.45 -0.21 -0.55 8.29 7.94 2bn6A2 TYR 662 HA 0.08 0.03 0.25 -0.75 4.56 4.16 2bn6A2 TYR 662 HB2 0.09 0.13 -0.03 -0.04 3.06 3.21 2bn6A2 TYR 662 HB3 0.06 0.17 -0.31 -0.04 2.98 2.86 2bn6A2 TYR 662 HD2 0.09 -0.04 -0.08 -0.04 7.15 7.08 2bn6A2 TYR 662 HE2 0.10 -0.01 -0.07 -0.04 6.85 6.82 2bn6A2 ARG 663 H 0.13 0.40 -0.65 -0.55 8.46 7.79 2bn6A2 ARG 663 HA 0.07 -0.09 0.39 -0.75 4.34 3.96 2bn6A2 ARG 663 HB2 0.05 0.21 0.16 -0.04 1.90 2.28 2bn6A2 ARG 663 HB3 0.02 0.02 0.01 -0.04 1.80 1.80 2bn6A2 ARG 663 HG2 0.02 -0.00 0.03 -0.04 1.67 1.69 2bn6A2 ARG 663 HG3 0.04 -0.09 0.11 -0.04 1.67 1.69 2bn6A2 ARG 663 HD2 0.09 -0.09 -0.01 -0.04 3.22 3.17 2bn6A2 ARG 663 HD3 0.06 0.07 -0.03 -0.04 3.22 3.28 2bn6A2 SER 664 H 0.06 0.41 -0.62 -0.55 8.46 7.76 2bn6A2 SER 664 HA 0.01 0.19 0.99 -0.75 4.49 4.92 2bn6A2 SER 664 HB2 -0.03 0.03 0.06 -0.04 3.95 3.97 2bn6A2 SER 664 HB3 -0.02 -0.04 0.10 -0.04 3.93 3.93 2bn6A2 VAL 665 H 0.09 0.53 0.14 -0.55 8.24 8.46 2bn6A2 VAL 665 HA 0.05 0.19 0.71 -0.75 4.13 4.33 2bn6A2 VAL 665 HB 0.09 0.00 0.16 -0.04 2.12 2.33 2bn6A2 VAL 665 HG13 0.08 0.00 -0.06 -0.04 0.97 0.96 2bn6A2 VAL 665 HG23 0.20 -0.04 -0.24 -0.04 0.95 0.83 2bn6A2 GLY 666 H 0.05 0.21 -0.78 -0.55 8.43 7.36 2bn6A2 GLY 666 HA2 0.03 0.10 0.38 -0.51 4.01 4.01 2bn6A2 GLY 666 HA3 0.03 0.01 0.25 -0.51 4.01 3.80 2bn6A2 LYS 667 H 0.10 0.47 -0.23 -0.55 8.42 8.21 2bn6A2 LYS 667 HA 0.01 0.18 0.92 -0.75 4.32 4.67 2bn6A2 LYS 667 HB2 0.21 0.16 -0.11 -0.04 1.87 2.09 2bn6A2 LYS 667 HB3 0.26 -0.14 0.08 -0.04 1.79 1.94 2bn6A2 LYS 667 HG2 -0.52 -0.05 0.02 -0.04 1.46 0.87 2bn6A2 LYS 667 HG3 -0.12 -0.09 0.14 -0.04 1.46 1.35 2bn6A2 LYS 667 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 2bn6A2 LYS 667 HD3 0.09 0.15 -0.06 -0.04 1.68 1.82 2bn6A2 LYS 667 HE2 0.28 0.03 -0.03 -0.04 2.99 3.23 2bn6A2 LYS 667 HE3 0.00 -0.06 -0.02 -0.04 2.99 2.87 2bn6A2 ILE 668 H 0.05 0.15 -0.14 -0.55 8.25 7.76 2bn6A2 ILE 668 HA 0.08 0.04 0.04 -0.75 4.18 3.59 2bn6A2 ILE 668 HB 0.02 -0.01 -0.04 -0.04 1.89 1.82 2bn6A2 ILE 668 HG12 0.03 0.17 0.12 -0.04 1.49 1.77 2bn6A2 ILE 668 HG13 0.05 -0.02 0.14 -0.04 1.21 1.34 2bn6A2 ILE 668 HG23 0.03 0.02 0.01 -0.04 0.93 0.95 2bn6A2 ILE 668 HD13 0.02 -0.02 -0.01 -0.04 0.88 0.83 2bn6A2 GLU 669 H -0.00 0.08 -0.58 -0.55 8.60 7.56 2bn6A2 GLU 669 HA -0.01 0.14 0.47 -0.75 4.29 4.14 2bn6A2 GLU 669 HB2 -0.01 0.02 0.05 -0.04 2.09 2.11 2bn6A2 GLU 669 HB3 -0.03 0.01 0.04 -0.04 1.99 1.96 2bn6A2 GLU 669 HG2 -0.02 0.01 -0.04 -0.04 2.34 2.25 2bn6A2 GLU 669 HG3 -0.01 0.02 0.02 -0.04 2.34 2.32 2bn6A2 GLU 670 H -0.09 0.12 -0.02 -0.55 8.60 8.06 2bn6A2 GLU 670 HA -0.12 0.06 0.39 -0.75 4.29 3.87 2bn6A2 GLU 670 HB2 -0.45 0.07 0.09 -0.04 2.09 1.76 2bn6A2 GLU 670 HB3 -0.32 -0.01 0.10 -0.04 1.99 1.72 2bn6A2 GLU 670 HG2 -0.10 -0.02 0.06 -0.04 2.34 2.24 2bn6A2 GLU 670 HG3 -0.12 0.02 0.11 -0.04 2.34 2.31 2bn6A2 ALA 671 H -0.08 0.50 -0.70 -0.55 8.40 7.57 2bn6A2 ALA 671 HA 0.22 -0.05 0.34 -0.75 4.34 4.10 2bn6A2 ALA 671 HB3 0.19 0.06 -0.06 -0.04 1.41 1.56 2bn6A2 GLU 672 H 0.00 0.53 -0.23 -0.55 8.60 8.35 2bn6A2 GLU 672 HA 0.03 0.01 0.33 -0.75 4.29 3.90 2bn6A2 GLU 672 HB2 -0.01 0.33 0.21 -0.04 2.09 2.59 2bn6A2 GLU 672 HB3 -0.00 -0.04 -0.02 -0.04 1.99 1.89 2bn6A2 GLU 672 HG2 0.00 -0.03 0.05 -0.04 2.34 2.32 2bn6A2 GLU 672 HG3 0.01 -0.04 0.08 -0.04 2.34 2.35 2bn6A2 ALA 673 H -0.02 0.32 -0.65 -0.55 8.40 7.51 2bn6A2 ALA 673 HA 0.00 0.08 0.46 -0.75 4.34 4.12 2bn6A2 ALA 673 HB3 -0.02 -0.01 0.15 -0.04 1.41 1.49 2bn6A2 ILE 674 H 0.07 0.29 0.10 -0.55 8.25 8.17 2bn6A2 ILE 674 HA 0.05 0.04 0.42 -0.75 4.18 3.94 2bn6A2 ILE 674 HB 0.22 0.01 0.10 -0.04 1.89 2.17 2bn6A2 ILE 674 HG12 0.04 -0.02 0.18 -0.04 1.49 1.65 2bn6A2 ILE 674 HG13 0.12 -0.01 -0.00 -0.04 1.21 1.28 2bn6A2 ILE 674 HG23 0.41 0.06 -0.06 -0.04 0.93 1.30 2bn6A2 ILE 674 HD13 0.23 -0.01 -0.24 -0.04 0.88 0.82 2bn6A2 GLU 675 H 0.07 0.50 -0.64 -0.55 8.60 7.99 2bn6A2 GLU 675 HA 0.04 0.20 0.61 -0.75 4.29 4.38 2bn6A2 GLU 675 HB2 0.08 0.01 -0.10 -0.04 2.09 2.03 2bn6A2 GLU 675 HB3 0.03 0.07 0.03 -0.04 1.99 2.08 2bn6A2 GLU 675 HG2 0.01 -0.07 0.05 -0.04 2.34 2.29 2bn6A2 GLU 675 HG3 0.04 -0.04 -0.02 -0.04 2.34 2.28 2bn6A2 LYS 676 H 0.02 0.54 -0.19 -0.55 8.42 8.24 2bn6A2 LYS 676 HA -0.01 0.03 0.53 -0.75 4.32 4.11 2bn6A2 LYS 676 HB2 0.01 0.24 0.28 -0.04 1.87 2.35 2bn6A2 LYS 676 HB3 0.00 -0.08 0.15 -0.04 1.79 1.82 2bn6A2 LYS 676 HG2 0.00 -0.08 0.10 -0.04 1.46 1.44 2bn6A2 LYS 676 HG3 0.00 0.08 0.13 -0.04 1.46 1.64 2bn6A2 LYS 676 HD2 0.00 0.02 -0.04 -0.04 1.69 1.63 2bn6A2 LYS 676 HD3 0.00 -0.04 0.07 -0.04 1.68 1.67 2bn6A2 LYS 676 HE2 0.00 -0.02 0.03 -0.04 2.99 2.96 2bn6A2 LYS 676 HE3 0.00 -0.02 0.02 -0.04 2.99 2.95 2bn6A2 THR 677 H -0.02 0.26 -0.67 -0.55 8.28 7.31 2bn6A2 THR 677 HA 0.01 0.19 0.66 -0.75 4.39 4.51 2bn6A2 THR 677 HB 0.06 -0.10 0.05 -0.04 4.32 4.29 2bn6A2 THR 677 HG23 0.04 -0.00 -0.00 -0.04 1.22 1.22 2bn6A2 LEU 678 H -0.10 0.37 -0.45 -0.55 8.37 7.63 2bn6A2 LEU 678 HA -0.60 -0.25 0.45 -0.75 4.35 3.20 2bn6A2 LEU 678 HB2 -0.12 0.07 -0.19 -0.04 1.64 1.36 2bn6A2 LEU 678 HB3 -0.08 0.28 0.07 -0.04 1.64 1.87 2bn6A2 LEU 678 HG -0.06 -0.01 -0.09 -0.04 1.64 1.44 2bn6A2 LEU 678 HD13 -0.06 0.04 -0.16 -0.04 0.93 0.71 2bn6A2 LEU 678 HD23 -0.20 -0.05 0.04 -0.04 0.89 0.63 2bn6A2 LYS 679 H -0.07 0.18 -0.40 -0.55 8.42 7.58 2bn6A2 LYS 679 HA -0.03 0.05 0.32 -0.75 4.32 3.91 2bn6A2 LYS 679 HB2 -0.02 0.02 0.11 -0.04 1.87 1.94 2bn6A2 LYS 679 HB3 -0.00 0.05 0.18 -0.04 1.79 1.98 2bn6A2 LYS 679 HG2 0.00 -0.02 0.02 -0.04 1.46 1.42 2bn6A2 LYS 679 HG3 0.00 -0.00 -0.08 -0.04 1.46 1.34 2bn6A2 LYS 679 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.63 2bn6A2 LYS 679 HD3 -0.01 0.01 0.02 -0.04 1.68 1.66 2bn6A2 LYS 679 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.93 2bn6A2 LYS 679 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 2bn6A2 ASN 680 H -0.02 0.58 0.44 -0.55 8.53 8.98 2bn6A2 ASN 680 HA 0.10 0.08 0.87 -0.75 4.76 5.06 2bn6A2 ASN 680 HB2 0.28 0.00 -0.01 -0.04 2.88 3.12 2bn6A2 ASN 680 HB3 0.16 0.11 0.27 -0.04 2.79 3.28 2bn6A2 ASN 680 HD21 0.25 0.08 0.01 -0.04 7.03 7.33 2bn6A2 ASN 680 HD22 0.08 -0.02 0.00 -0.04 7.74 7.76 2bn6A2 LYS 681 H 0.04 0.23 -0.02 -0.55 8.42 8.11 2bn6A2 LYS 681 HA 0.03 0.18 0.59 -0.75 4.32 4.37 2bn6A2 LYS 681 HB2 0.02 -0.02 -0.09 -0.04 1.87 1.73 2bn6A2 LYS 681 HB3 0.02 -0.03 0.18 -0.04 1.79 1.91 2bn6A2 LYS 681 HG2 0.02 0.14 0.10 -0.04 1.46 1.68 2bn6A2 LYS 681 HG3 0.02 -0.03 -0.38 -0.04 1.46 1.03 2bn6A2 LYS 681 HD2 0.01 -0.05 -0.02 -0.04 1.69 1.59 2bn6A2 LYS 681 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 2bn6A2 LYS 681 HE2 0.01 -0.04 -0.00 -0.04 2.99 2.91 2bn6A2 LYS 681 HE3 0.01 0.13 0.00 -0.04 2.99 3.09 2bn6A2 GLN 682 H 0.03 0.14 0.03 -0.55 8.47 8.12 2bn6A2 GLN 682 HA 0.01 0.18 0.95 -0.75 4.36 4.75 2bn6A2 GLN 682 HB2 0.03 -0.02 0.17 -0.04 2.15 2.28 2bn6A2 GLN 682 HB3 0.01 0.04 0.03 -0.04 2.02 2.07 2bn6A2 GLN 682 HG2 0.01 0.04 0.03 -0.04 2.40 2.44 2bn6A2 GLN 682 HG3 0.02 -0.02 -0.11 -0.04 2.39 2.24 2bn6A2 GLN 682 HE21 0.01 0.00 -0.01 -0.04 6.97 6.94 2bn6A2 GLN 682 HE22 0.01 -0.01 0.00 -0.04 7.69 7.65 2bn6A2 ASN 683 H 0.01 0.20 0.00 -0.55 8.53 8.20 2bn6A2 ASN 683 HA 0.01 0.13 0.21 -0.75 4.76 4.36 2bn6A2 ASN 683 HB2 0.01 0.04 0.03 -0.04 2.88 2.91 2bn6A2 ASN 683 HB3 0.01 0.01 0.07 -0.04 2.79 2.83 2bn6A2 ASN 683 HD21 0.00 -0.00 0.02 -0.04 7.03 7.01 2bn6A2 ASN 683 HD22 0.00 -0.00 0.01 -0.04 7.74 7.71