============================================================================= 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 4.202 -1.321 7.498 -99.200 -91.000 TRP 8 1.040 4.567 -1.716 3.073 -99.200 -91.000 TRP6 8 1.020 6.721 -1.227 2.236 -99.200 -91.000 TYR 11 0.840 5.983 -0.837 -3.331 -99.200 -91.000 TYR 12 0.840 -0.423 -2.696 -1.194 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bn5A21 GLY 651 HA2 -0.07 -0.03 0.11 -0.51 4.01 3.51 2bn5A21 GLY 651 HA3 -0.06 0.03 0.16 -0.51 4.01 3.63 2bn5A21 ALA 652 H -0.16 0.11 0.04 -0.55 8.40 7.84 2bn5A21 ALA 652 HA -0.24 0.15 0.57 -0.75 4.34 4.06 2bn5A21 ALA 652 HB3 -0.56 -0.04 0.05 -0.04 1.41 0.83 2bn5A21 ASP 653 H -0.26 0.07 0.05 -0.55 8.40 7.71 2bn5A21 ASP 653 HA -0.07 -0.04 0.41 -0.75 4.63 4.17 2bn5A21 ASP 653 HB2 -0.08 0.10 -0.10 -0.04 2.71 2.59 2bn5A21 ASP 653 HB3 -0.10 0.21 0.03 -0.04 2.70 2.79 2bn5A21 TYR 654 H 0.23 0.03 0.08 -0.55 8.29 8.07 2bn5A21 TYR 654 HA -0.40 0.20 0.73 -0.75 4.56 4.34 2bn5A21 TYR 654 HB2 -1.75 -0.03 0.09 -0.04 3.06 1.33 2bn5A21 TYR 654 HB3 -0.64 0.22 -0.21 -0.04 2.98 2.31 2bn5A21 TYR 654 HD2 -0.31 -0.06 -0.06 -0.04 7.15 6.69 2bn5A21 TYR 654 HE2 0.06 0.04 -0.05 -0.04 6.85 6.86 2bn5A21 SER 655 H 0.17 0.10 0.07 -0.55 8.46 8.25 2bn5A21 SER 655 HA 0.07 0.12 0.40 -0.75 4.49 4.32 2bn5A21 SER 655 HB2 0.09 0.21 0.15 -0.04 3.95 4.35 2bn5A21 SER 655 HB3 0.13 -0.03 -0.10 -0.04 3.93 3.89 2bn5A21 ALA 656 H 0.02 0.07 -0.43 -0.55 8.40 7.52 2bn5A21 ALA 656 HA 0.06 0.18 0.56 -0.75 4.34 4.39 2bn5A21 ALA 656 HB3 0.01 0.06 0.01 -0.04 1.41 1.45 2bn5A21 GLN 657 H 0.01 0.14 -0.05 -0.55 8.47 8.02 2bn5A21 GLN 657 HA 0.02 0.12 0.43 -0.75 4.36 4.18 2bn5A21 GLN 657 HB2 0.01 0.04 0.10 -0.04 2.15 2.26 2bn5A21 GLN 657 HB3 -0.00 0.05 0.07 -0.04 2.02 2.11 2bn5A21 GLN 657 HG2 0.24 -0.01 -0.06 -0.04 2.40 2.52 2bn5A21 GLN 657 HG3 0.02 0.01 0.05 -0.04 2.39 2.44 2bn5A21 GLN 657 HE21 0.09 -0.01 -0.00 -0.04 6.97 7.01 2bn5A21 GLN 657 HE22 0.16 0.03 -0.00 -0.04 7.69 7.83 2bn5A21 TRP 658 H 0.30 0.29 -0.41 -0.55 7.97 7.61 2bn5A21 TRP 658 HA 0.13 0.11 0.49 -0.75 4.62 4.59 2bn5A21 TRP 658 HB2 -0.03 0.13 0.15 -0.04 3.23 3.45 2bn5A21 TRP 658 HB3 0.21 -0.05 -0.04 -0.04 3.23 3.31 2bn5A21 TRP 658 HD1 -0.47 -0.03 -0.07 -0.04 7.22 6.62 2bn5A21 TRP 658 HE1 -0.14 0.01 -0.04 -0.04 10.20 9.99 2bn5A21 TRP 658 HE3 0.06 -0.15 -0.80 -0.04 7.59 6.67 2bn5A21 TRP 658 HZ2 0.13 0.01 -0.03 -0.04 7.44 7.51 2bn5A21 TRP 658 HZ3 0.17 0.02 -0.09 -0.04 7.13 7.19 2bn5A21 TRP 658 HH2 0.13 0.02 -0.03 -0.04 7.19 7.27 2bn5A21 ALA 659 H 0.26 0.24 -0.53 -0.55 8.40 7.82 2bn5A21 ALA 659 HA 0.44 -0.01 0.51 -0.75 4.34 4.52 2bn5A21 ALA 659 HB3 0.13 0.16 0.20 -0.04 1.41 1.85 2bn5A21 GLU 660 H 0.04 0.33 -0.37 -0.55 8.60 8.05 2bn5A21 GLU 660 HA -0.02 0.04 0.30 -0.75 4.29 3.85 2bn5A21 GLU 660 HB2 -0.10 -0.02 0.05 -0.04 2.09 1.98 2bn5A21 GLU 660 HB3 -0.08 0.01 0.12 -0.04 1.99 2.01 2bn5A21 GLU 660 HG2 -0.66 0.06 -0.02 -0.04 2.34 1.68 2bn5A21 GLU 660 HG3 -0.43 -0.05 -0.22 -0.04 2.34 1.59 2bn5A21 TYR 661 H -0.16 0.26 -0.67 -0.55 8.29 7.18 2bn5A21 TYR 661 HA -0.17 0.11 0.39 -0.75 4.56 4.15 2bn5A21 TYR 661 HB2 -0.70 0.28 0.20 -0.04 3.06 2.80 2bn5A21 TYR 661 HB3 -0.60 -0.03 -0.01 -0.04 2.98 2.30 2bn5A21 TYR 661 HD2 -0.40 -0.01 0.03 -0.04 7.15 6.73 2bn5A21 TYR 661 HE2 -0.32 -0.02 -0.04 -0.04 6.85 6.43 2bn5A21 TYR 662 H -0.35 0.42 0.03 -0.55 8.29 7.84 2bn5A21 TYR 662 HA 0.02 -0.03 0.30 -0.75 4.56 4.10 2bn5A21 TYR 662 HB2 0.04 0.06 0.08 -0.04 3.06 3.19 2bn5A21 TYR 662 HB3 0.01 0.01 0.04 -0.04 2.98 3.00 2bn5A21 TYR 662 HD2 0.03 -0.04 -0.03 -0.04 7.15 7.07 2bn5A21 TYR 662 HE2 -0.01 -0.05 -0.08 -0.04 6.85 6.67 2bn5A21 ARG 663 H 0.09 0.53 -0.74 -0.55 8.46 7.78 2bn5A21 ARG 663 HA 0.07 -0.09 0.48 -0.75 4.34 4.05 2bn5A21 ARG 663 HB2 0.04 0.18 0.04 -0.04 1.90 2.12 2bn5A21 ARG 663 HB3 0.02 0.01 0.01 -0.04 1.80 1.80 2bn5A21 ARG 663 HG2 0.03 -0.02 -0.01 -0.04 1.67 1.64 2bn5A21 ARG 663 HG3 0.05 -0.10 0.05 -0.04 1.67 1.63 2bn5A21 ARG 663 HD2 0.06 -0.02 -0.14 -0.04 3.22 3.07 2bn5A21 ARG 663 HD3 0.10 0.11 -0.09 -0.04 3.22 3.29 2bn5A21 SER 664 H 0.03 0.49 -0.47 -0.55 8.46 7.97 2bn5A21 SER 664 HA 0.02 0.03 0.53 -0.75 4.49 4.32 2bn5A21 SER 664 HB2 0.01 0.07 -0.02 -0.04 3.95 3.97 2bn5A21 SER 664 HB3 0.01 0.13 -0.00 -0.04 3.93 4.02 2bn5A21 VAL 665 H 0.03 -0.05 0.12 -0.55 8.24 7.80 2bn5A21 VAL 665 HA -0.01 0.23 0.92 -0.75 4.13 4.52 2bn5A21 VAL 665 HB -0.06 0.13 -0.17 -0.04 2.12 1.98 2bn5A21 VAL 665 HG13 -0.05 -0.05 -0.30 -0.04 0.97 0.53 2bn5A21 VAL 665 HG23 -0.10 -0.00 0.04 -0.04 0.95 0.84 2bn5A21 GLY 666 H 0.04 -0.08 0.05 -0.55 8.43 7.89 2bn5A21 GLY 666 HA2 0.02 0.28 0.96 -0.51 4.01 4.76 2bn5A21 GLY 666 HA3 0.02 0.01 0.26 -0.51 4.01 3.80 2bn5A21 LYS 667 H 0.07 0.17 0.21 -0.55 8.42 8.32 2bn5A21 LYS 667 HA 0.04 0.08 0.49 -0.75 4.32 4.17 2bn5A21 LYS 667 HB2 0.22 -0.03 -0.11 -0.04 1.87 1.91 2bn5A21 LYS 667 HB3 0.05 -0.12 0.19 -0.04 1.79 1.86 2bn5A21 LYS 667 HG2 0.03 0.16 0.33 -0.04 1.46 1.94 2bn5A21 LYS 667 HG3 0.08 0.05 -0.16 -0.04 1.46 1.39 2bn5A21 LYS 667 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.65 2bn5A21 LYS 667 HD3 -0.05 -0.13 0.04 -0.04 1.68 1.50 2bn5A21 LYS 667 HE2 -0.00 0.06 0.03 -0.04 2.99 3.05 2bn5A21 LYS 667 HE3 -0.03 -0.01 0.02 -0.04 2.99 2.93 2bn5A21 ILE 668 H 0.05 0.12 0.17 -0.55 8.25 8.04 2bn5A21 ILE 668 HA 0.07 0.13 0.34 -0.75 4.18 3.97 2bn5A21 ILE 668 HB 0.03 -0.08 0.19 -0.04 1.89 1.98 2bn5A21 ILE 668 HG12 0.03 0.05 0.10 -0.04 1.49 1.63 2bn5A21 ILE 668 HG13 0.04 -0.01 0.25 -0.04 1.21 1.45 2bn5A21 ILE 668 HG23 0.03 0.01 -0.10 -0.04 0.93 0.82 2bn5A21 ILE 668 HD13 0.04 0.05 -0.08 -0.04 0.88 0.85 2bn5A21 GLU 669 H 0.02 0.13 -0.04 -0.55 8.60 8.17 2bn5A21 GLU 669 HA 0.01 0.12 0.36 -0.75 4.29 4.03 2bn5A21 GLU 669 HB2 0.01 -0.01 0.12 -0.04 2.09 2.17 2bn5A21 GLU 669 HB3 0.00 0.04 -0.00 -0.04 1.99 1.99 2bn5A21 GLU 669 HG2 0.01 0.02 0.06 -0.04 2.34 2.38 2bn5A21 GLU 669 HG3 0.01 0.03 0.02 -0.04 2.34 2.36 2bn5A21 GLU 670 H 0.01 0.05 -0.38 -0.55 8.60 7.73 2bn5A21 GLU 670 HA -0.03 0.11 0.50 -0.75 4.29 4.11 2bn5A21 GLU 670 HB2 -0.03 -0.01 0.11 -0.04 2.09 2.12 2bn5A21 GLU 670 HB3 -0.12 0.01 0.02 -0.04 1.99 1.86 2bn5A21 GLU 670 HG2 -0.04 0.01 0.04 -0.04 2.34 2.31 2bn5A21 GLU 670 HG3 -0.02 -0.01 0.02 -0.04 2.34 2.29 2bn5A21 ALA 671 H 0.04 0.34 -0.40 -0.55 8.40 7.83 2bn5A21 ALA 671 HA 0.05 -0.06 0.48 -0.75 4.34 4.06 2bn5A21 ALA 671 HB3 0.15 0.04 -0.04 -0.04 1.41 1.52 2bn5A21 GLU 672 H 0.02 0.44 -0.52 -0.55 8.60 7.99 2bn5A21 GLU 672 HA 0.03 0.04 0.51 -0.75 4.29 4.12 2bn5A21 GLU 672 HB2 0.01 0.13 0.08 -0.04 2.09 2.27 2bn5A21 GLU 672 HB3 0.01 -0.05 0.12 -0.04 1.99 2.03 2bn5A21 GLU 672 HG2 0.02 -0.05 -0.00 -0.04 2.34 2.27 2bn5A21 GLU 672 HG3 0.02 0.19 0.06 -0.04 2.34 2.57 2bn5A21 ALA 673 H -0.01 0.44 -0.58 -0.55 8.40 7.70 2bn5A21 ALA 673 HA -0.00 0.10 0.56 -0.75 4.34 4.24 2bn5A21 ALA 673 HB3 -0.04 -0.01 0.13 -0.04 1.41 1.44 2bn5A21 ILE 674 H -0.01 0.27 -0.11 -0.55 8.25 7.85 2bn5A21 ILE 674 HA 0.02 0.01 0.43 -0.75 4.18 3.89 2bn5A21 ILE 674 HB 0.13 0.17 0.18 -0.04 1.89 2.33 2bn5A21 ILE 674 HG12 0.04 0.10 0.34 -0.04 1.49 1.92 2bn5A21 ILE 674 HG13 0.26 -0.09 0.22 -0.04 1.21 1.56 2bn5A21 ILE 674 HG23 0.23 -0.09 -0.04 -0.04 0.93 0.98 2bn5A21 ILE 674 HD13 -0.36 -0.01 -0.03 -0.04 0.88 0.44 2bn5A21 GLU 675 H 0.05 0.40 -0.10 -0.55 8.60 8.40 2bn5A21 GLU 675 HA 0.05 -0.04 0.21 -0.75 4.29 3.76 2bn5A21 GLU 675 HB2 0.03 0.10 0.09 -0.04 2.09 2.27 2bn5A21 GLU 675 HB3 0.03 0.05 -0.06 -0.04 1.99 1.96 2bn5A21 GLU 675 HG2 0.03 -0.06 0.04 -0.04 2.34 2.31 2bn5A21 GLU 675 HG3 0.04 0.01 0.06 -0.04 2.34 2.42 2bn5A21 LYS 676 H 0.03 0.26 -1.02 -0.55 8.42 7.13 2bn5A21 LYS 676 HA 0.02 0.04 0.48 -0.75 4.32 4.11 2bn5A21 LYS 676 HB2 0.01 0.06 0.15 -0.04 1.87 2.06 2bn5A21 LYS 676 HB3 0.02 0.04 0.06 -0.04 1.79 1.86 2bn5A21 LYS 676 HG2 0.01 -0.03 0.09 -0.04 1.46 1.49 2bn5A21 LYS 676 HG3 0.01 -0.00 0.05 -0.04 1.46 1.47 2bn5A21 LYS 676 HD2 0.01 0.02 -0.07 -0.04 1.69 1.61 2bn5A21 LYS 676 HD3 0.01 -0.05 0.02 -0.04 1.68 1.63 2bn5A21 LYS 676 HE2 0.01 -0.01 0.01 -0.04 2.99 2.95 2bn5A21 LYS 676 HE3 0.01 0.01 0.01 -0.04 2.99 2.97 2bn5A21 THR 677 H 0.04 0.74 0.08 -0.55 8.28 8.59 2bn5A21 THR 677 HA 0.06 0.06 0.46 -0.75 4.39 4.21 2bn5A21 THR 677 HB 0.15 -0.18 0.02 -0.04 4.32 4.27 2bn5A21 THR 677 HG23 0.14 -0.01 0.07 -0.04 1.22 1.38 2bn5A21 LEU 678 H 0.05 0.33 -0.46 -0.55 8.37 7.75 2bn5A21 LEU 678 HA 0.04 -0.16 0.38 -0.75 4.35 3.85 2bn5A21 LEU 678 HB2 0.03 0.22 0.11 -0.04 1.64 1.96 2bn5A21 LEU 678 HB3 0.02 0.10 -0.05 -0.04 1.64 1.66 2bn5A21 LEU 678 HG 0.01 0.05 0.05 -0.04 1.64 1.70 2bn5A21 LEU 678 HD13 0.03 -0.05 -0.09 -0.04 0.93 0.78 2bn5A21 LEU 678 HD23 0.01 0.02 -0.02 -0.04 0.89 0.86 2bn5A21 LYS 679 H 0.02 0.34 -0.46 -0.55 8.42 7.76 2bn5A21 LYS 679 HA 0.01 0.01 0.31 -0.75 4.32 3.89 2bn5A21 LYS 679 HB2 0.01 -0.03 0.13 -0.04 1.87 1.94 2bn5A21 LYS 679 HB3 0.02 0.14 0.08 -0.04 1.79 1.99 2bn5A21 LYS 679 HG2 0.01 -0.05 -0.08 -0.04 1.46 1.29 2bn5A21 LYS 679 HG3 0.00 -0.02 0.07 -0.04 1.46 1.47 2bn5A21 LYS 679 HD2 0.01 0.02 -0.00 -0.04 1.69 1.68 2bn5A21 LYS 679 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 2bn5A21 LYS 679 HE2 0.00 -0.03 0.01 -0.04 2.99 2.94 2bn5A21 LYS 679 HE3 0.01 0.02 0.04 -0.04 2.99 3.01 2bn5A21 ASN 680 H 0.02 0.55 -0.55 -0.55 8.53 8.00 2bn5A21 ASN 680 HA 0.01 -0.12 0.39 -0.75 4.76 4.28 2bn5A21 ASN 680 HB2 0.01 0.09 0.22 -0.04 2.88 3.17 2bn5A21 ASN 680 HB3 -0.01 -0.15 0.04 -0.04 2.79 2.63 2bn5A21 ASN 680 HD21 0.01 -0.08 0.08 -0.04 7.03 7.00 2bn5A21 ASN 680 HD22 0.03 -0.00 0.04 -0.04 7.74 7.77 2bn5A21 LYS 681 H -0.01 0.00 0.23 -0.55 8.42 8.09 2bn5A21 LYS 681 HA -0.03 0.12 0.51 -0.75 4.32 4.17 2bn5A21 LYS 681 HB2 -0.01 0.25 -0.32 -0.04 1.87 1.75 2bn5A21 LYS 681 HB3 -0.01 -0.05 0.14 -0.04 1.79 1.83 2bn5A21 LYS 681 HG2 -0.02 -0.07 0.17 -0.04 1.46 1.50 2bn5A21 LYS 681 HG3 -0.02 0.07 0.17 -0.04 1.46 1.63 2bn5A21 LYS 681 HD2 -0.01 0.06 0.01 -0.04 1.69 1.71 2bn5A21 LYS 681 HD3 -0.01 -0.06 0.05 -0.04 1.68 1.62 2bn5A21 LYS 681 HE2 -0.02 0.05 0.03 -0.04 2.99 3.01 2bn5A21 LYS 681 HE3 -0.01 -0.04 0.02 -0.04 2.99 2.91 2bn5A21 GLN 682 H -0.01 0.05 0.12 -0.55 8.47 8.08 2bn5A21 GLN 682 HA -0.01 0.29 0.92 -0.75 4.36 4.81 2bn5A21 GLN 682 HB2 -0.01 0.04 0.24 -0.04 2.15 2.38 2bn5A21 GLN 682 HB3 -0.00 0.06 0.05 -0.04 2.02 2.08 2bn5A21 GLN 682 HG2 0.00 0.06 0.05 -0.04 2.40 2.46 2bn5A21 GLN 682 HG3 -0.00 -0.18 0.11 -0.04 2.39 2.28 2bn5A21 GLN 682 HE21 -0.01 -0.06 -0.01 -0.04 6.97 6.85 2bn5A21 GLN 682 HE22 -0.01 0.03 -0.11 -0.04 7.69 7.57 2bn5A21 ASN 683 H -0.02 0.18 -0.31 -0.55 8.53 7.82 2bn5A21 ASN 683 HA -0.03 0.10 0.15 -0.75 4.76 4.22 2bn5A21 ASN 683 HB2 -0.02 -0.01 -0.32 -0.04 2.88 2.50 2bn5A21 ASN 683 HB3 -0.01 0.13 0.14 -0.04 2.79 3.00 2bn5A21 ASN 683 HD21 -0.02 -0.00 0.01 -0.04 7.03 6.98 2bn5A21 ASN 683 HD22 -0.02 -0.01 0.05 -0.04 7.74 7.72