============================================================================= 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 3.639 -0.774 6.728 -99.200 -91.000 TRP 8 1.040 4.500 -1.720 3.117 -99.200 -91.000 TRP6 8 1.020 6.708 -1.387 2.357 -99.200 -91.000 TYR 11 0.840 5.727 -0.778 -3.053 -99.200 -91.000 TYR 12 0.840 -0.623 -2.714 -1.009 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bn5A19 GLY 651 HA2 -0.06 -0.08 0.08 -0.51 4.01 3.45 2bn5A19 GLY 651 HA3 -0.06 0.02 0.10 -0.51 4.01 3.56 2bn5A19 ALA 652 H -0.09 0.10 -0.16 -0.55 8.40 7.70 2bn5A19 ALA 652 HA -0.24 0.10 0.38 -0.75 4.34 3.83 2bn5A19 ALA 652 HB3 -0.47 0.01 0.01 -0.04 1.41 0.91 2bn5A19 ASP 653 H -0.11 0.26 0.02 -0.55 8.40 8.02 2bn5A19 ASP 653 HA 0.02 0.07 0.64 -0.75 4.63 4.61 2bn5A19 ASP 653 HB2 -0.04 0.05 0.22 -0.04 2.71 2.90 2bn5A19 ASP 653 HB3 -0.01 -0.03 0.15 -0.04 2.70 2.77 2bn5A19 TYR 654 H 0.36 0.45 0.17 -0.55 8.29 8.72 2bn5A19 TYR 654 HA -0.25 0.21 0.90 -0.75 4.56 4.67 2bn5A19 TYR 654 HB2 -1.25 -0.03 0.05 -0.04 3.06 1.78 2bn5A19 TYR 654 HB3 -0.57 0.08 -0.18 -0.04 2.98 2.26 2bn5A19 TYR 654 HD2 -0.91 -0.12 0.05 -0.04 7.15 6.13 2bn5A19 TYR 654 HE2 0.10 0.02 -0.01 -0.04 6.85 6.92 2bn5A19 SER 655 H 0.23 0.15 0.09 -0.55 8.46 8.39 2bn5A19 SER 655 HA -0.02 0.08 0.24 -0.75 4.49 4.04 2bn5A19 SER 655 HB2 0.05 0.07 -0.67 -0.04 3.95 3.36 2bn5A19 SER 655 HB3 0.10 0.00 0.08 -0.04 3.93 4.07 2bn5A19 ALA 656 H 0.05 0.08 -0.60 -0.55 8.40 7.38 2bn5A19 ALA 656 HA 0.04 0.12 0.40 -0.75 4.34 4.14 2bn5A19 ALA 656 HB3 0.02 0.05 0.02 -0.04 1.41 1.46 2bn5A19 GLN 657 H 0.06 0.16 -0.01 -0.55 8.47 8.14 2bn5A19 GLN 657 HA -0.02 0.10 0.46 -0.75 4.36 4.14 2bn5A19 GLN 657 HB2 0.47 0.05 -0.05 -0.04 2.15 2.58 2bn5A19 GLN 657 HB3 0.12 0.03 0.09 -0.04 2.02 2.22 2bn5A19 GLN 657 HG2 0.04 -0.06 0.09 -0.04 2.40 2.43 2bn5A19 GLN 657 HG3 0.01 0.02 0.14 -0.04 2.39 2.52 2bn5A19 GLN 657 HE21 0.05 -0.02 0.02 -0.04 6.97 6.97 2bn5A19 GLN 657 HE22 0.05 0.03 0.01 -0.04 7.69 7.73 2bn5A19 TRP 658 H 0.31 0.67 -0.28 -0.55 7.97 8.12 2bn5A19 TRP 658 HA 0.12 0.11 0.52 -0.75 4.62 4.62 2bn5A19 TRP 658 HB2 -0.34 0.11 -0.26 -0.04 3.23 2.70 2bn5A19 TRP 658 HB3 -0.08 -0.02 -0.12 -0.04 3.23 2.97 2bn5A19 TRP 658 HD1 -0.56 0.00 -0.07 -0.04 7.22 6.55 2bn5A19 TRP 658 HE1 0.26 0.03 -0.04 -0.04 10.20 10.40 2bn5A19 TRP 658 HE3 0.10 -0.20 -0.72 -0.04 7.59 6.73 2bn5A19 TRP 658 HZ2 0.16 0.02 -0.04 -0.04 7.44 7.54 2bn5A19 TRP 658 HZ3 0.22 0.01 -0.09 -0.04 7.13 7.23 2bn5A19 TRP 658 HH2 0.13 0.02 -0.04 -0.04 7.19 7.26 2bn5A19 ALA 659 H 0.16 0.57 -0.24 -0.55 8.40 8.35 2bn5A19 ALA 659 HA 0.38 -0.01 0.60 -0.75 4.34 4.55 2bn5A19 ALA 659 HB3 0.09 -0.01 0.15 -0.04 1.41 1.60 2bn5A19 GLU 660 H -0.05 0.37 -0.36 -0.55 8.60 8.02 2bn5A19 GLU 660 HA -0.08 0.03 0.29 -0.75 4.29 3.77 2bn5A19 GLU 660 HB2 -0.25 0.08 0.15 -0.04 2.09 2.04 2bn5A19 GLU 660 HB3 -0.43 0.02 -0.10 -0.04 1.99 1.44 2bn5A19 GLU 660 HG2 -0.11 -0.01 0.02 -0.04 2.34 2.20 2bn5A19 GLU 660 HG3 -0.07 -0.00 0.03 -0.04 2.34 2.25 2bn5A19 TYR 661 H -0.36 0.24 -0.74 -0.55 8.29 6.88 2bn5A19 TYR 661 HA -0.20 0.14 0.40 -0.75 4.56 4.15 2bn5A19 TYR 661 HB2 -0.85 0.14 0.13 -0.04 3.06 2.44 2bn5A19 TYR 661 HB3 -0.56 -0.01 -0.02 -0.04 2.98 2.35 2bn5A19 TYR 661 HD2 -0.47 -0.01 0.03 -0.04 7.15 6.66 2bn5A19 TYR 661 HE2 -0.41 -0.04 -0.07 -0.04 6.85 6.29 2bn5A19 TYR 662 H -0.39 0.37 -0.02 -0.55 8.29 7.70 2bn5A19 TYR 662 HA 0.01 -0.01 0.22 -0.75 4.56 4.03 2bn5A19 TYR 662 HB2 0.01 0.04 0.07 -0.04 3.06 3.13 2bn5A19 TYR 662 HB3 0.00 0.04 -0.00 -0.04 2.98 2.98 2bn5A19 TYR 662 HD2 -0.00 -0.03 0.02 -0.04 7.15 7.10 2bn5A19 TYR 662 HE2 -0.05 -0.03 -0.06 -0.04 6.85 6.68 2bn5A19 ARG 663 H 0.04 0.54 -0.74 -0.55 8.46 7.75 2bn5A19 ARG 663 HA 0.05 -0.09 0.57 -0.75 4.34 4.11 2bn5A19 ARG 663 HB2 0.01 0.19 -0.01 -0.04 1.90 2.04 2bn5A19 ARG 663 HB3 0.00 0.01 0.03 -0.04 1.80 1.80 2bn5A19 ARG 663 HG2 0.02 -0.01 0.00 -0.04 1.67 1.64 2bn5A19 ARG 663 HG3 0.04 -0.10 0.05 -0.04 1.67 1.61 2bn5A19 ARG 663 HD2 0.04 -0.04 -0.14 -0.04 3.22 3.03 2bn5A19 ARG 663 HD3 0.06 0.12 -0.15 -0.04 3.22 3.21 2bn5A19 SER 664 H 0.00 0.51 -0.47 -0.55 8.46 7.95 2bn5A19 SER 664 HA 0.00 0.00 0.47 -0.75 4.49 4.22 2bn5A19 SER 664 HB2 -0.01 0.08 0.04 -0.04 3.95 4.02 2bn5A19 SER 664 HB3 -0.02 0.17 -0.02 -0.04 3.93 4.02 2bn5A19 VAL 665 H 0.01 -0.09 0.14 -0.55 8.24 7.75 2bn5A19 VAL 665 HA -0.03 0.22 0.92 -0.75 4.13 4.48 2bn5A19 VAL 665 HB -0.07 0.04 -0.12 -0.04 2.12 1.93 2bn5A19 VAL 665 HG13 -0.15 -0.08 -0.47 -0.04 0.97 0.22 2bn5A19 VAL 665 HG23 -0.12 -0.00 0.05 -0.04 0.95 0.84 2bn5A19 GLY 666 H 0.02 -0.09 0.06 -0.55 8.43 7.87 2bn5A19 GLY 666 HA2 0.02 0.28 0.95 -0.51 4.01 4.75 2bn5A19 GLY 666 HA3 0.02 -0.00 0.30 -0.51 4.01 3.82 2bn5A19 LYS 667 H 0.06 0.08 0.25 -0.55 8.42 8.26 2bn5A19 LYS 667 HA 0.05 0.05 0.38 -0.75 4.32 4.04 2bn5A19 LYS 667 HB2 0.18 0.11 -0.52 -0.04 1.87 1.59 2bn5A19 LYS 667 HB3 0.17 -0.10 0.16 -0.04 1.79 1.98 2bn5A19 LYS 667 HG2 0.00 -0.04 0.08 -0.04 1.46 1.46 2bn5A19 LYS 667 HG3 0.02 -0.10 0.18 -0.04 1.46 1.52 2bn5A19 LYS 667 HD2 0.04 0.12 0.22 -0.04 1.69 2.03 2bn5A19 LYS 667 HD3 0.09 0.01 0.03 -0.04 1.68 1.77 2bn5A19 LYS 667 HE2 0.02 -0.02 0.02 -0.04 2.99 2.97 2bn5A19 LYS 667 HE3 0.00 -0.06 0.04 -0.04 2.99 2.93 2bn5A19 ILE 668 H 0.04 0.06 0.26 -0.55 8.25 8.06 2bn5A19 ILE 668 HA 0.06 0.12 0.32 -0.75 4.18 3.93 2bn5A19 ILE 668 HB 0.02 -0.08 0.21 -0.04 1.89 2.01 2bn5A19 ILE 668 HG12 0.02 0.06 0.11 -0.04 1.49 1.63 2bn5A19 ILE 668 HG13 0.03 0.01 0.25 -0.04 1.21 1.45 2bn5A19 ILE 668 HG23 0.02 0.01 -0.09 -0.04 0.93 0.82 2bn5A19 ILE 668 HD13 0.03 0.09 -0.05 -0.04 0.88 0.91 2bn5A19 GLU 669 H 0.02 0.13 -0.06 -0.55 8.60 8.14 2bn5A19 GLU 669 HA 0.01 0.10 0.36 -0.75 4.29 4.01 2bn5A19 GLU 669 HB2 0.01 -0.02 0.11 -0.04 2.09 2.15 2bn5A19 GLU 669 HB3 0.00 0.06 -0.05 -0.04 1.99 1.96 2bn5A19 GLU 669 HG2 0.00 0.04 -0.00 -0.04 2.34 2.34 2bn5A19 GLU 669 HG3 0.00 0.02 0.08 -0.04 2.34 2.40 2bn5A19 GLU 670 H 0.01 0.07 -0.60 -0.55 8.60 7.54 2bn5A19 GLU 670 HA -0.04 0.11 0.59 -0.75 4.29 4.20 2bn5A19 GLU 670 HB2 -0.03 -0.04 0.08 -0.04 2.09 2.07 2bn5A19 GLU 670 HB3 -0.05 0.14 0.12 -0.04 1.99 2.16 2bn5A19 GLU 670 HG2 -0.15 0.03 0.01 -0.04 2.34 2.20 2bn5A19 GLU 670 HG3 -0.18 -0.06 0.05 -0.04 2.34 2.11 2bn5A19 ALA 671 H 0.04 0.49 -0.06 -0.55 8.40 8.32 2bn5A19 ALA 671 HA 0.04 -0.02 0.48 -0.75 4.34 4.09 2bn5A19 ALA 671 HB3 0.12 0.03 -0.02 -0.04 1.41 1.51 2bn5A19 GLU 672 H 0.01 0.49 -0.29 -0.55 8.60 8.27 2bn5A19 GLU 672 HA 0.02 0.01 0.37 -0.75 4.29 3.93 2bn5A19 GLU 672 HB2 0.00 0.17 0.04 -0.04 2.09 2.26 2bn5A19 GLU 672 HB3 0.01 -0.03 0.08 -0.04 1.99 2.00 2bn5A19 GLU 672 HG2 0.02 0.06 0.03 -0.04 2.34 2.40 2bn5A19 GLU 672 HG3 0.01 -0.02 0.04 -0.04 2.34 2.33 2bn5A19 ALA 673 H -0.02 0.27 -0.75 -0.55 8.40 7.35 2bn5A19 ALA 673 HA -0.01 0.07 0.52 -0.75 4.34 4.17 2bn5A19 ALA 673 HB3 -0.04 0.01 0.12 -0.04 1.41 1.45 2bn5A19 ILE 674 H -0.04 0.34 -0.10 -0.55 8.25 7.90 2bn5A19 ILE 674 HA -0.02 0.05 0.45 -0.75 4.18 3.91 2bn5A19 ILE 674 HB 0.04 0.21 0.30 -0.04 1.89 2.40 2bn5A19 ILE 674 HG12 0.05 -0.01 -0.11 -0.04 1.49 1.38 2bn5A19 ILE 674 HG13 -0.15 -0.01 0.02 -0.04 1.21 1.03 2bn5A19 ILE 674 HG23 0.10 -0.03 -0.14 -0.04 0.93 0.82 2bn5A19 ILE 674 HD13 -0.67 0.04 -0.03 -0.04 0.88 0.18 2bn5A19 GLU 675 H 0.03 0.57 -0.08 -0.55 8.60 8.57 2bn5A19 GLU 675 HA 0.04 -0.11 0.28 -0.75 4.29 3.75 2bn5A19 GLU 675 HB2 0.02 0.11 0.10 -0.04 2.09 2.29 2bn5A19 GLU 675 HB3 0.02 0.06 -0.07 -0.04 1.99 1.96 2bn5A19 GLU 675 HG2 0.03 -0.07 0.01 -0.04 2.34 2.27 2bn5A19 GLU 675 HG3 0.03 0.01 -0.03 -0.04 2.34 2.31 2bn5A19 LYS 676 H 0.02 0.29 -0.88 -0.55 8.42 7.29 2bn5A19 LYS 676 HA 0.02 0.04 0.43 -0.75 4.32 4.05 2bn5A19 LYS 676 HB2 0.01 0.11 0.16 -0.04 1.87 2.11 2bn5A19 LYS 676 HB3 0.02 0.02 0.01 -0.04 1.79 1.80 2bn5A19 LYS 676 HG2 0.01 -0.04 0.08 -0.04 1.46 1.47 2bn5A19 LYS 676 HG3 0.01 -0.01 0.05 -0.04 1.46 1.46 2bn5A19 LYS 676 HD2 0.01 0.01 0.03 -0.04 1.69 1.70 2bn5A19 LYS 676 HD3 0.01 -0.03 0.02 -0.04 1.68 1.63 2bn5A19 LYS 676 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 2bn5A19 LYS 676 HE3 0.00 0.01 0.04 -0.04 2.99 3.00 2bn5A19 THR 677 H 0.05 0.76 -0.10 -0.55 8.28 8.44 2bn5A19 THR 677 HA 0.07 0.07 0.47 -0.75 4.39 4.24 2bn5A19 THR 677 HB 0.21 -0.15 0.07 -0.04 4.32 4.41 2bn5A19 THR 677 HG23 0.22 0.00 0.08 -0.04 1.22 1.48 2bn5A19 LEU 678 H 0.06 0.34 -0.32 -0.55 8.37 7.91 2bn5A19 LEU 678 HA 0.07 -0.15 0.41 -0.75 4.35 3.92 2bn5A19 LEU 678 HB2 0.04 0.18 0.20 -0.04 1.64 2.02 2bn5A19 LEU 678 HB3 0.03 0.36 -0.03 -0.04 1.64 1.96 2bn5A19 LEU 678 HG 0.02 0.02 0.02 -0.04 1.64 1.67 2bn5A19 LEU 678 HD13 0.06 -0.11 -0.01 -0.04 0.93 0.82 2bn5A19 LEU 678 HD23 0.03 -0.00 -0.02 -0.04 0.89 0.85 2bn5A19 LYS 679 H 0.03 0.33 -0.49 -0.55 8.42 7.74 2bn5A19 LYS 679 HA 0.01 -0.03 0.33 -0.75 4.32 3.88 2bn5A19 LYS 679 HB2 0.01 0.00 0.11 -0.04 1.87 1.96 2bn5A19 LYS 679 HB3 0.02 0.24 0.09 -0.04 1.79 2.10 2bn5A19 LYS 679 HG2 0.01 0.01 -0.07 -0.04 1.46 1.36 2bn5A19 LYS 679 HG3 0.01 -0.10 0.10 -0.04 1.46 1.43 2bn5A19 LYS 679 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 2bn5A19 LYS 679 HD3 0.01 0.00 0.01 -0.04 1.68 1.65 2bn5A19 LYS 679 HE2 0.00 -0.00 0.00 -0.04 2.99 2.95 2bn5A19 LYS 679 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 2bn5A19 ASN 680 H 0.03 0.68 -0.58 -0.55 8.53 8.11 2bn5A19 ASN 680 HA 0.00 0.01 0.35 -0.75 4.76 4.37 2bn5A19 ASN 680 HB2 0.02 0.05 0.20 -0.04 2.88 3.12 2bn5A19 ASN 680 HB3 -0.01 -0.08 0.02 -0.04 2.79 2.68 2bn5A19 ASN 680 HD21 0.00 0.00 0.04 -0.04 7.03 7.04 2bn5A19 ASN 680 HD22 -0.03 -0.00 -0.01 -0.04 7.74 7.66 2bn5A19 LYS 681 H -0.00 0.42 -0.51 -0.55 8.42 7.77 2bn5A19 LYS 681 HA -0.02 0.26 0.89 -0.75 4.32 4.70 2bn5A19 LYS 681 HB2 -0.04 -0.27 -0.04 -0.04 1.87 1.48 2bn5A19 LYS 681 HB3 -0.02 0.00 0.10 -0.04 1.79 1.83 2bn5A19 LYS 681 HG2 -0.02 0.06 0.11 -0.04 1.46 1.56 2bn5A19 LYS 681 HG3 -0.04 0.14 0.03 -0.04 1.46 1.55 2bn5A19 LYS 681 HD2 -0.04 -0.08 -0.01 -0.04 1.69 1.52 2bn5A19 LYS 681 HD3 -0.03 -0.03 0.04 -0.04 1.68 1.63 2bn5A19 LYS 681 HE2 -0.03 -0.04 0.01 -0.04 2.99 2.89 2bn5A19 LYS 681 HE3 -0.02 0.00 0.02 -0.04 2.99 2.95 2bn5A19 GLN 682 H -0.00 0.78 -0.13 -0.55 8.47 8.57 2bn5A19 GLN 682 HA -0.00 0.03 0.34 -0.75 4.36 3.98 2bn5A19 GLN 682 HB2 -0.01 0.20 -0.18 -0.04 2.15 2.13 2bn5A19 GLN 682 HB3 -0.00 -0.06 0.24 -0.04 2.02 2.15 2bn5A19 GLN 682 HG2 -0.00 0.03 0.04 -0.04 2.40 2.43 2bn5A19 GLN 682 HG3 -0.01 0.01 -0.13 -0.04 2.39 2.23 2bn5A19 GLN 682 HE21 -0.00 0.01 0.02 -0.04 6.97 6.96 2bn5A19 GLN 682 HE22 -0.00 -0.03 0.02 -0.04 7.69 7.63 2bn5A19 ASN 683 H 0.00 0.16 -0.34 -0.55 8.53 7.80 2bn5A19 ASN 683 HA 0.00 0.26 0.65 -0.75 4.76 4.92 2bn5A19 ASN 683 HB2 0.00 0.17 -0.04 -0.04 2.88 2.97 2bn5A19 ASN 683 HB3 0.01 -0.08 -0.02 -0.04 2.79 2.65 2bn5A19 ASN 683 HD21 -0.00 -0.07 -0.00 -0.04 7.03 6.92 2bn5A19 ASN 683 HD22 -0.01 0.02 -0.01 -0.04 7.74 7.70