============================================================================= 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 9.900 -2.472 6.390 -99.200 -91.000 TRP 8 1.040 3.832 -7.232 1.334 -99.200 -91.000 TRP6 8 1.020 6.149 -7.182 0.922 -99.200 -91.000 TYR 11 0.840 2.129 -7.091 -4.843 -99.200 -91.000 TYR 12 0.840 -2.787 -4.078 0.336 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bn6A18 GLY 651 HA2 -0.05 0.30 0.16 -0.51 4.01 3.91 2bn6A18 GLY 651 HA3 -0.05 -0.19 0.06 -0.51 4.01 3.32 2bn6A18 ALA 652 H -0.12 0.66 0.18 -0.55 8.40 8.58 2bn6A18 ALA 652 HA -0.18 0.15 0.74 -0.75 4.34 4.29 2bn6A18 ALA 652 HB3 -0.51 -0.05 0.04 -0.04 1.41 0.86 2bn6A18 ASP 653 H -0.20 0.09 0.22 -0.55 8.40 7.96 2bn6A18 ASP 653 HA 0.04 -0.02 0.59 -0.75 4.63 4.48 2bn6A18 ASP 653 HB2 -0.01 0.29 0.01 -0.04 2.71 2.96 2bn6A18 ASP 653 HB3 0.04 -0.13 0.11 -0.04 2.70 2.67 2bn6A18 TYR 654 H 0.37 -0.13 0.20 -0.55 8.29 8.18 2bn6A18 TYR 654 HA 0.10 0.13 0.54 -0.75 4.56 4.57 2bn6A18 TYR 654 HB2 -0.06 -0.03 0.12 -0.04 3.06 3.05 2bn6A18 TYR 654 HB3 0.01 0.29 -0.14 -0.04 2.98 3.10 2bn6A18 TYR 654 HD2 -0.05 -0.11 -0.03 -0.04 7.15 6.93 2bn6A18 TYR 654 HE2 -0.06 0.06 -0.04 -0.04 6.85 6.77 2bn6A18 SER 655 H 0.33 -0.02 0.09 -0.55 8.46 8.31 2bn6A18 SER 655 HA -0.08 0.20 0.84 -0.75 4.49 4.70 2bn6A18 SER 655 HB2 0.11 -0.12 -0.12 -0.04 3.95 3.77 2bn6A18 SER 655 HB3 0.03 0.42 0.39 -0.04 3.93 4.72 2bn6A18 ALA 656 H 0.23 0.05 -0.52 -0.55 8.40 7.61 2bn6A18 ALA 656 HA 0.15 0.27 0.87 -0.75 4.34 4.87 2bn6A18 ALA 656 HB3 0.12 0.06 -0.03 -0.04 1.41 1.52 2bn6A18 GLN 657 H 0.33 0.09 -0.04 -0.55 8.47 8.30 2bn6A18 GLN 657 HA 0.12 0.14 0.37 -0.75 4.36 4.22 2bn6A18 GLN 657 HB2 0.23 0.06 0.10 -0.04 2.15 2.50 2bn6A18 GLN 657 HB3 0.69 0.08 0.09 -0.04 2.02 2.84 2bn6A18 GLN 657 HG2 -0.49 0.03 -0.05 -0.04 2.40 1.85 2bn6A18 GLN 657 HG3 -0.07 -0.03 0.05 -0.04 2.39 2.29 2bn6A18 GLN 657 HE21 -0.11 0.00 0.00 -0.04 6.97 6.83 2bn6A18 GLN 657 HE22 -0.00 0.02 0.01 -0.04 7.69 7.68 2bn6A18 TRP 658 H 0.70 0.05 -0.48 -0.55 7.97 7.69 2bn6A18 TRP 658 HA -0.04 0.19 0.64 -0.75 4.62 4.65 2bn6A18 TRP 658 HB2 -0.05 0.00 -0.00 -0.04 3.23 3.14 2bn6A18 TRP 658 HB3 -0.17 0.02 -0.05 -0.04 3.23 2.99 2bn6A18 TRP 658 HD1 -0.16 -0.00 -0.01 -0.04 7.22 7.01 2bn6A18 TRP 658 HE1 -0.13 0.02 -0.01 -0.04 10.20 10.04 2bn6A18 TRP 658 HE3 0.01 -0.27 -0.01 -0.04 7.59 7.28 2bn6A18 TRP 658 HZ2 -0.06 0.01 -0.01 -0.04 7.44 7.34 2bn6A18 TRP 658 HZ3 0.03 0.01 0.05 -0.04 7.13 7.18 2bn6A18 TRP 658 HH2 -0.01 0.03 0.01 -0.04 7.19 7.18 2bn6A18 ALA 659 H 0.27 0.01 -0.51 -0.55 8.40 7.62 2bn6A18 ALA 659 HA 0.26 0.01 0.38 -0.75 4.34 4.23 2bn6A18 ALA 659 HB3 0.17 0.09 0.04 -0.04 1.41 1.67 2bn6A18 GLU 660 H 0.11 0.40 -0.51 -0.55 8.60 8.06 2bn6A18 GLU 660 HA 0.01 0.07 0.40 -0.75 4.29 4.01 2bn6A18 GLU 660 HB2 -0.11 -0.02 0.01 -0.04 2.09 1.92 2bn6A18 GLU 660 HB3 -0.01 0.07 0.03 -0.04 1.99 2.03 2bn6A18 GLU 660 HG2 -0.10 -0.05 0.10 -0.04 2.34 2.25 2bn6A18 GLU 660 HG3 -0.13 -0.10 -0.04 -0.04 2.34 2.04 2bn6A18 TYR 661 H 0.11 0.27 -0.40 -0.55 8.29 7.72 2bn6A18 TYR 661 HA -0.11 0.10 0.42 -0.75 4.56 4.22 2bn6A18 TYR 661 HB2 -0.44 0.17 0.14 -0.04 3.06 2.88 2bn6A18 TYR 661 HB3 -0.20 -0.02 -0.01 -0.04 2.98 2.70 2bn6A18 TYR 661 HD2 -0.24 0.01 0.13 -0.04 7.15 7.01 2bn6A18 TYR 661 HE2 -0.34 0.04 0.02 -0.04 6.85 6.53 2bn6A18 TYR 662 H -0.16 0.37 -0.21 -0.55 8.29 7.74 2bn6A18 TYR 662 HA 0.07 0.06 0.26 -0.75 4.56 4.19 2bn6A18 TYR 662 HB2 0.08 0.19 -0.09 -0.04 3.06 3.20 2bn6A18 TYR 662 HB3 0.06 -0.02 -0.38 -0.04 2.98 2.60 2bn6A18 TYR 662 HD2 0.08 -0.03 -0.05 -0.04 7.15 7.11 2bn6A18 TYR 662 HE2 0.08 -0.01 -0.08 -0.04 6.85 6.80 2bn6A18 ARG 663 H 0.11 0.35 -0.69 -0.55 8.46 7.68 2bn6A18 ARG 663 HA 0.08 -0.08 0.38 -0.75 4.34 3.97 2bn6A18 ARG 663 HB2 0.01 0.21 0.03 -0.04 1.90 2.10 2bn6A18 ARG 663 HB3 0.03 -0.04 0.10 -0.04 1.80 1.85 2bn6A18 ARG 663 HG2 0.07 0.25 0.20 -0.04 1.67 2.14 2bn6A18 ARG 663 HG3 0.03 -0.04 0.03 -0.04 1.67 1.65 2bn6A18 ARG 663 HD2 0.09 -0.19 -0.00 -0.04 3.22 3.08 2bn6A18 ARG 663 HD3 0.10 0.07 -0.02 -0.04 3.22 3.33 2bn6A18 SER 664 H 0.05 0.45 -0.50 -0.55 8.46 7.91 2bn6A18 SER 664 HA 0.02 0.19 0.98 -0.75 4.49 4.92 2bn6A18 SER 664 HB2 -0.04 0.08 0.10 -0.04 3.95 4.05 2bn6A18 SER 664 HB3 -0.01 -0.03 0.06 -0.04 3.93 3.91 2bn6A18 VAL 665 H 0.10 0.31 0.06 -0.55 8.24 8.17 2bn6A18 VAL 665 HA 0.06 0.19 0.69 -0.75 4.13 4.32 2bn6A18 VAL 665 HB 0.22 -0.11 -0.00 -0.04 2.12 2.19 2bn6A18 VAL 665 HG13 0.10 0.00 0.07 -0.04 0.97 1.10 2bn6A18 VAL 665 HG23 0.11 -0.04 -0.14 -0.04 0.95 0.84 2bn6A18 GLY 666 H 0.06 0.18 -0.79 -0.55 8.43 7.33 2bn6A18 GLY 666 HA2 0.04 0.09 0.37 -0.51 4.01 4.00 2bn6A18 GLY 666 HA3 0.04 0.02 0.25 -0.51 4.01 3.81 2bn6A18 LYS 667 H 0.11 0.57 -0.22 -0.55 8.42 8.33 2bn6A18 LYS 667 HA -0.01 0.19 0.91 -0.75 4.32 4.66 2bn6A18 LYS 667 HB2 0.26 -0.00 -0.02 -0.04 1.87 2.07 2bn6A18 LYS 667 HB3 -0.26 -0.13 0.11 -0.04 1.79 1.46 2bn6A18 LYS 667 HG2 -0.17 -0.08 0.04 -0.04 1.46 1.21 2bn6A18 LYS 667 HG3 -0.00 0.20 -0.16 -0.04 1.46 1.45 2bn6A18 LYS 667 HD2 0.08 0.13 -0.03 -0.04 1.69 1.82 2bn6A18 LYS 667 HD3 0.31 -0.07 -0.06 -0.04 1.68 1.82 2bn6A18 LYS 667 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 2bn6A18 LYS 667 HE3 0.18 0.01 -0.02 -0.04 2.99 3.11 2bn6A18 ILE 668 H 0.07 0.21 -0.10 -0.55 8.25 7.88 2bn6A18 ILE 668 HA 0.11 0.03 0.01 -0.75 4.18 3.58 2bn6A18 ILE 668 HB 0.05 0.13 0.13 -0.04 1.89 2.16 2bn6A18 ILE 668 HG12 0.04 -0.01 -0.17 -0.04 1.49 1.31 2bn6A18 ILE 668 HG13 0.05 0.00 0.04 -0.04 1.21 1.26 2bn6A18 ILE 668 HG23 0.03 -0.03 -0.08 -0.04 0.93 0.80 2bn6A18 ILE 668 HD13 0.03 0.02 -0.01 -0.04 0.88 0.88 2bn6A18 GLU 669 H 0.02 0.06 -0.65 -0.55 8.60 7.48 2bn6A18 GLU 669 HA 0.01 0.14 0.47 -0.75 4.29 4.16 2bn6A18 GLU 669 HB2 0.00 0.04 0.03 -0.04 2.09 2.12 2bn6A18 GLU 669 HB3 -0.02 -0.05 0.09 -0.04 1.99 1.97 2bn6A18 GLU 669 HG2 -0.01 -0.00 -0.17 -0.04 2.34 2.11 2bn6A18 GLU 669 HG3 -0.00 0.02 0.01 -0.04 2.34 2.33 2bn6A18 GLU 670 H -0.06 0.12 0.01 -0.55 8.60 8.13 2bn6A18 GLU 670 HA -0.07 0.05 0.40 -0.75 4.29 3.92 2bn6A18 GLU 670 HB2 -0.15 0.01 0.17 -0.04 2.09 2.08 2bn6A18 GLU 670 HB3 -0.39 0.05 0.02 -0.04 1.99 1.63 2bn6A18 GLU 670 HG2 -0.12 -0.05 0.14 -0.04 2.34 2.27 2bn6A18 GLU 670 HG3 -0.11 0.03 0.07 -0.04 2.34 2.29 2bn6A18 ALA 671 H -0.01 0.58 -0.66 -0.55 8.40 7.76 2bn6A18 ALA 671 HA 0.28 -0.06 0.33 -0.75 4.34 4.14 2bn6A18 ALA 671 HB3 0.23 0.05 -0.05 -0.04 1.41 1.60 2bn6A18 GLU 672 H 0.03 0.66 -0.42 -0.55 8.60 8.32 2bn6A18 GLU 672 HA 0.05 0.02 0.33 -0.75 4.29 3.93 2bn6A18 GLU 672 HB2 0.01 0.13 0.17 -0.04 2.09 2.36 2bn6A18 GLU 672 HB3 0.02 -0.05 -0.01 -0.04 1.99 1.91 2bn6A18 GLU 672 HG2 0.02 -0.05 0.06 -0.04 2.34 2.33 2bn6A18 GLU 672 HG3 0.03 0.12 0.18 -0.04 2.34 2.63 2bn6A18 ALA 673 H 0.01 0.33 -0.27 -0.55 8.40 7.93 2bn6A18 ALA 673 HA 0.02 0.07 0.42 -0.75 4.34 4.09 2bn6A18 ALA 673 HB3 0.00 0.01 0.13 -0.04 1.41 1.51 2bn6A18 ILE 674 H 0.07 0.26 0.03 -0.55 8.25 8.07 2bn6A18 ILE 674 HA 0.05 -0.01 0.42 -0.75 4.18 3.89 2bn6A18 ILE 674 HB 0.18 -0.03 0.09 -0.04 1.89 2.10 2bn6A18 ILE 674 HG12 0.29 -0.10 -0.24 -0.04 1.49 1.40 2bn6A18 ILE 674 HG13 0.17 0.30 -0.38 -0.04 1.21 1.27 2bn6A18 ILE 674 HG23 0.36 0.05 0.07 -0.04 0.93 1.37 2bn6A18 ILE 674 HD13 0.13 -0.14 -0.03 -0.04 0.88 0.80 2bn6A18 GLU 675 H 0.10 0.71 -0.47 -0.55 8.60 8.39 2bn6A18 GLU 675 HA 0.10 0.01 0.53 -0.75 4.29 4.18 2bn6A18 GLU 675 HB2 0.10 0.16 -0.01 -0.04 2.09 2.30 2bn6A18 GLU 675 HB3 0.06 0.09 0.02 -0.04 1.99 2.12 2bn6A18 GLU 675 HG2 0.06 -0.04 0.10 -0.04 2.34 2.42 2bn6A18 GLU 675 HG3 0.08 -0.08 0.05 -0.04 2.34 2.36 2bn6A18 LYS 676 H 0.05 0.77 -0.35 -0.55 8.42 8.34 2bn6A18 LYS 676 HA 0.04 0.09 0.72 -0.75 4.32 4.42 2bn6A18 LYS 676 HB2 0.03 0.20 0.29 -0.04 1.87 2.35 2bn6A18 LYS 676 HB3 0.03 -0.07 0.05 -0.04 1.79 1.76 2bn6A18 LYS 676 HG2 0.02 -0.04 0.11 -0.04 1.46 1.51 2bn6A18 LYS 676 HG3 0.03 0.00 0.07 -0.04 1.46 1.51 2bn6A18 LYS 676 HD2 0.02 0.02 0.01 -0.04 1.69 1.70 2bn6A18 LYS 676 HD3 0.01 -0.04 0.02 -0.04 1.68 1.63 2bn6A18 LYS 676 HE2 0.01 -0.03 0.00 -0.04 2.99 2.93 2bn6A18 LYS 676 HE3 0.02 -0.00 0.01 -0.04 2.99 2.98 2bn6A18 THR 677 H 0.06 0.41 -0.16 -0.55 8.28 8.03 2bn6A18 THR 677 HA 0.07 0.19 0.58 -0.75 4.39 4.48 2bn6A18 THR 677 HB 0.09 -0.13 0.02 -0.04 4.32 4.26 2bn6A18 THR 677 HG23 0.02 0.01 0.01 -0.04 1.22 1.22 2bn6A18 LEU 678 H 0.08 0.28 -0.43 -0.55 8.37 7.75 2bn6A18 LEU 678 HA 0.14 -0.36 0.42 -0.75 4.35 3.80 2bn6A18 LEU 678 HB2 0.10 0.03 -0.05 -0.04 1.64 1.67 2bn6A18 LEU 678 HB3 0.07 0.25 0.02 -0.04 1.64 1.93 2bn6A18 LEU 678 HG 0.07 0.03 -0.02 -0.04 1.64 1.68 2bn6A18 LEU 678 HD13 0.04 0.03 -0.14 -0.04 0.93 0.83 2bn6A18 LEU 678 HD23 0.10 -0.08 0.06 -0.04 0.89 0.94 2bn6A18 LYS 679 H 0.05 0.19 -0.63 -0.55 8.42 7.48 2bn6A18 LYS 679 HA 0.02 0.16 0.44 -0.75 4.32 4.19 2bn6A18 LYS 679 HB2 0.03 0.14 0.11 -0.04 1.87 2.11 2bn6A18 LYS 679 HB3 0.02 -0.04 0.15 -0.04 1.79 1.88 2bn6A18 LYS 679 HG2 0.02 -0.00 0.02 -0.04 1.46 1.45 2bn6A18 LYS 679 HG3 0.03 -0.04 -0.05 -0.04 1.46 1.36 2bn6A18 LYS 679 HD2 0.02 -0.03 0.02 -0.04 1.69 1.66 2bn6A18 LYS 679 HD3 0.03 0.06 0.07 -0.04 1.68 1.80 2bn6A18 LYS 679 HE2 0.02 -0.00 0.05 -0.04 2.99 3.02 2bn6A18 LYS 679 HE3 0.02 -0.04 0.03 -0.04 2.99 2.95 2bn6A18 ASN 680 H 0.01 0.53 -0.35 -0.55 8.53 8.17 2bn6A18 ASN 680 HA -0.00 0.06 0.74 -0.75 4.76 4.81 2bn6A18 ASN 680 HB2 -0.01 0.26 0.18 -0.04 2.88 3.28 2bn6A18 ASN 680 HB3 -0.20 -0.31 0.27 -0.04 2.79 2.51 2bn6A18 ASN 680 HD21 -0.11 -0.01 -0.21 -0.04 7.03 6.66 2bn6A18 ASN 680 HD22 -0.06 0.00 -0.02 -0.04 7.74 7.62 2bn6A18 LYS 681 H -0.02 0.13 0.12 -0.55 8.42 8.10 2bn6A18 LYS 681 HA -0.02 -0.04 0.35 -0.75 4.32 3.86 2bn6A18 LYS 681 HB2 -0.06 -0.07 -0.21 -0.04 1.87 1.49 2bn6A18 LYS 681 HB3 -0.05 0.07 0.11 -0.04 1.79 1.88 2bn6A18 LYS 681 HG2 -0.02 -0.12 0.12 -0.04 1.46 1.39 2bn6A18 LYS 681 HG3 -0.03 -0.02 0.05 -0.04 1.46 1.42 2bn6A18 LYS 681 HD2 -0.03 -0.02 -0.03 -0.04 1.69 1.56 2bn6A18 LYS 681 HD3 -0.05 0.04 -0.08 -0.04 1.68 1.55 2bn6A18 LYS 681 HE2 -0.02 -0.05 0.02 -0.04 2.99 2.89 2bn6A18 LYS 681 HE3 -0.02 0.03 -0.01 -0.04 2.99 2.94 2bn6A18 GLN 682 H -0.02 0.03 0.09 -0.55 8.47 8.02 2bn6A18 GLN 682 HA -0.01 -0.04 0.38 -0.75 4.36 3.94 2bn6A18 GLN 682 HB2 -0.02 0.06 -0.33 -0.04 2.15 1.82 2bn6A18 GLN 682 HB3 -0.01 0.05 0.26 -0.04 2.02 2.28 2bn6A18 GLN 682 HG2 -0.01 -0.06 0.04 -0.04 2.40 2.32 2bn6A18 GLN 682 HG3 -0.01 0.08 0.01 -0.04 2.39 2.42 2bn6A18 GLN 682 HE21 -0.00 0.05 -0.07 -0.04 6.97 6.90 2bn6A18 GLN 682 HE22 -0.00 -0.06 -0.12 -0.04 7.69 7.47 2bn6A18 ASN 683 H -0.00 0.16 -0.01 -0.55 8.53 8.12 2bn6A18 ASN 683 HA 0.00 0.25 0.50 -0.75 4.76 4.76 2bn6A18 ASN 683 HB2 -0.00 -0.08 -0.20 -0.04 2.88 2.56 2bn6A18 ASN 683 HB3 0.00 -0.01 0.00 -0.04 2.79 2.75 2bn6A18 ASN 683 HD21 0.00 -0.11 -0.15 -0.04 7.03 6.74 2bn6A18 ASN 683 HD22 -0.00 0.65 -0.70 -0.04 7.74 7.65