============================================================================= 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 3.683 -0.966 6.640 -99.200 -91.000 TRP 8 1.040 4.703 -1.660 2.817 -99.200 -91.000 TRP6 8 1.020 6.923 -1.036 2.319 -99.200 -91.000 TYR 11 0.840 6.090 -0.417 -3.276 -99.200 -91.000 TYR 12 0.840 -0.233 -2.637 -1.020 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bn5A4 GLY 651 HA2 -0.05 -0.07 0.18 -0.51 4.01 3.57 2bn5A4 GLY 651 HA3 -0.05 -0.17 0.13 -0.51 4.01 3.42 2bn5A4 ALA 652 H -0.07 0.11 0.03 -0.55 8.40 7.93 2bn5A4 ALA 652 HA -0.23 0.12 0.34 -0.75 4.34 3.81 2bn5A4 ALA 652 HB3 -0.26 0.01 0.05 -0.04 1.41 1.18 2bn5A4 ASP 653 H -0.06 0.18 0.08 -0.55 8.40 8.05 2bn5A4 ASP 653 HA 0.04 0.10 0.53 -0.75 4.63 4.56 2bn5A4 ASP 653 HB2 -0.01 0.08 0.20 -0.04 2.71 2.94 2bn5A4 ASP 653 HB3 -0.02 0.01 0.26 -0.04 2.70 2.91 2bn5A4 TYR 654 H 0.39 0.52 0.31 -0.55 8.29 8.96 2bn5A4 TYR 654 HA -0.26 0.21 0.92 -0.75 4.56 4.67 2bn5A4 TYR 654 HB2 -1.51 -0.01 0.02 -0.04 3.06 1.51 2bn5A4 TYR 654 HB3 -0.61 0.06 -0.17 -0.04 2.98 2.22 2bn5A4 TYR 654 HD2 -1.13 -0.04 0.12 -0.04 7.15 6.06 2bn5A4 TYR 654 HE2 0.01 0.02 0.02 -0.04 6.85 6.86 2bn5A4 SER 655 H 0.13 0.18 0.14 -0.55 8.46 8.36 2bn5A4 SER 655 HA -0.16 0.06 0.29 -0.75 4.49 3.92 2bn5A4 SER 655 HB2 0.02 0.01 -0.34 -0.04 3.95 3.60 2bn5A4 SER 655 HB3 -0.03 0.13 0.14 -0.04 3.93 4.13 2bn5A4 ALA 656 H 0.04 0.08 -0.74 -0.55 8.40 7.23 2bn5A4 ALA 656 HA 0.04 0.12 0.41 -0.75 4.34 4.16 2bn5A4 ALA 656 HB3 0.03 0.05 0.02 -0.04 1.41 1.47 2bn5A4 GLN 657 H 0.11 0.20 0.02 -0.55 8.47 8.24 2bn5A4 GLN 657 HA -0.01 0.09 0.47 -0.75 4.36 4.16 2bn5A4 GLN 657 HB2 0.14 0.00 0.13 -0.04 2.15 2.38 2bn5A4 GLN 657 HB3 0.50 0.06 0.00 -0.04 2.02 2.54 2bn5A4 GLN 657 HG2 -0.08 -0.01 0.08 -0.04 2.40 2.36 2bn5A4 GLN 657 HG3 0.00 0.00 0.05 -0.04 2.39 2.41 2bn5A4 GLN 657 HE21 0.02 -0.00 0.00 -0.04 6.97 6.95 2bn5A4 GLN 657 HE22 0.11 0.01 -0.00 -0.04 7.69 7.77 2bn5A4 TRP 658 H 0.36 0.47 -0.48 -0.55 7.97 7.77 2bn5A4 TRP 658 HA 0.15 0.12 0.58 -0.75 4.62 4.72 2bn5A4 TRP 658 HB2 -0.32 0.07 -0.31 -0.04 3.23 2.63 2bn5A4 TRP 658 HB3 -0.03 -0.02 -0.11 -0.04 3.23 3.02 2bn5A4 TRP 658 HD1 -0.16 -0.00 -0.06 -0.04 7.22 6.96 2bn5A4 TRP 658 HE1 0.30 0.02 -0.04 -0.04 10.20 10.45 2bn5A4 TRP 658 HE3 0.09 -0.21 -0.60 -0.04 7.59 6.83 2bn5A4 TRP 658 HZ2 0.16 0.02 -0.04 -0.04 7.44 7.54 2bn5A4 TRP 658 HZ3 0.17 0.01 -0.08 -0.04 7.13 7.18 2bn5A4 TRP 658 HH2 0.14 0.02 -0.04 -0.04 7.19 7.26 2bn5A4 ALA 659 H 0.18 0.61 -0.18 -0.55 8.40 8.46 2bn5A4 ALA 659 HA 0.39 -0.03 0.57 -0.75 4.34 4.51 2bn5A4 ALA 659 HB3 0.09 0.01 0.17 -0.04 1.41 1.65 2bn5A4 GLU 660 H -0.01 0.46 -0.23 -0.55 8.60 8.27 2bn5A4 GLU 660 HA -0.05 0.03 0.30 -0.75 4.29 3.81 2bn5A4 GLU 660 HB2 -0.15 -0.01 0.05 -0.04 2.09 1.93 2bn5A4 GLU 660 HB3 -0.10 0.08 0.11 -0.04 1.99 2.03 2bn5A4 GLU 660 HG2 -0.33 -0.08 0.14 -0.04 2.34 2.03 2bn5A4 GLU 660 HG3 -0.73 0.02 -0.15 -0.04 2.34 1.43 2bn5A4 TYR 661 H -0.22 0.21 -0.87 -0.55 8.29 6.86 2bn5A4 TYR 661 HA -0.22 0.12 0.40 -0.75 4.56 4.11 2bn5A4 TYR 661 HB2 -0.77 0.30 0.18 -0.04 3.06 2.72 2bn5A4 TYR 661 HB3 -0.64 -0.04 -0.02 -0.04 2.98 2.24 2bn5A4 TYR 661 HD2 -0.54 -0.04 0.06 -0.04 7.15 6.59 2bn5A4 TYR 661 HE2 -0.48 -0.03 -0.04 -0.04 6.85 6.25 2bn5A4 TYR 662 H -0.40 0.43 0.04 -0.55 8.29 7.81 2bn5A4 TYR 662 HA 0.01 -0.03 0.31 -0.75 4.56 4.09 2bn5A4 TYR 662 HB2 0.01 0.05 0.09 -0.04 3.06 3.18 2bn5A4 TYR 662 HB3 0.00 0.01 0.07 -0.04 2.98 3.02 2bn5A4 TYR 662 HD2 0.01 -0.05 -0.01 -0.04 7.15 7.06 2bn5A4 TYR 662 HE2 0.00 -0.05 -0.09 -0.04 6.85 6.68 2bn5A4 ARG 663 H 0.05 0.55 -0.73 -0.55 8.46 7.78 2bn5A4 ARG 663 HA 0.05 -0.11 0.47 -0.75 4.34 4.00 2bn5A4 ARG 663 HB2 0.02 0.20 0.02 -0.04 1.90 2.10 2bn5A4 ARG 663 HB3 0.00 0.05 -0.02 -0.04 1.80 1.79 2bn5A4 ARG 663 HG2 0.01 0.00 0.01 -0.04 1.67 1.66 2bn5A4 ARG 663 HG3 0.03 -0.11 0.08 -0.04 1.67 1.64 2bn5A4 ARG 663 HD2 0.03 -0.04 -0.11 -0.04 3.22 3.06 2bn5A4 ARG 663 HD3 0.06 0.11 -0.18 -0.04 3.22 3.16 2bn5A4 SER 664 H 0.01 0.52 -0.48 -0.55 8.46 7.96 2bn5A4 SER 664 HA 0.01 0.04 0.54 -0.75 4.49 4.32 2bn5A4 SER 664 HB2 -0.01 0.07 -0.01 -0.04 3.95 3.96 2bn5A4 SER 664 HB3 -0.01 0.13 -0.01 -0.04 3.93 4.00 2bn5A4 VAL 665 H 0.02 -0.05 0.13 -0.55 8.24 7.79 2bn5A4 VAL 665 HA -0.02 0.24 0.93 -0.75 4.13 4.53 2bn5A4 VAL 665 HB -0.07 0.11 -0.15 -0.04 2.12 1.98 2bn5A4 VAL 665 HG13 -0.06 -0.06 -0.31 -0.04 0.97 0.50 2bn5A4 VAL 665 HG23 -0.10 0.00 0.05 -0.04 0.95 0.85 2bn5A4 GLY 666 H 0.03 -0.08 0.07 -0.55 8.43 7.91 2bn5A4 GLY 666 HA2 0.02 0.28 0.96 -0.51 4.01 4.77 2bn5A4 GLY 666 HA3 0.02 0.01 0.27 -0.51 4.01 3.81 2bn5A4 LYS 667 H 0.07 0.21 0.25 -0.55 8.42 8.40 2bn5A4 LYS 667 HA 0.04 0.11 0.53 -0.75 4.32 4.25 2bn5A4 LYS 667 HB2 0.27 -0.03 -0.05 -0.04 1.87 2.02 2bn5A4 LYS 667 HB3 0.04 -0.12 0.21 -0.04 1.79 1.87 2bn5A4 LYS 667 HG2 0.01 -0.04 0.02 -0.04 1.46 1.42 2bn5A4 LYS 667 HG3 0.04 0.17 0.28 -0.04 1.46 1.91 2bn5A4 LYS 667 HD2 0.12 -0.20 -0.71 -0.04 1.69 0.87 2bn5A4 LYS 667 HD3 0.16 -0.04 -0.14 -0.04 1.68 1.62 2bn5A4 LYS 667 HE2 0.04 -0.07 -0.01 -0.04 2.99 2.90 2bn5A4 LYS 667 HE3 0.03 0.11 0.10 -0.04 2.99 3.20 2bn5A4 ILE 668 H 0.05 0.13 0.18 -0.55 8.25 8.05 2bn5A4 ILE 668 HA 0.06 0.10 0.31 -0.75 4.18 3.90 2bn5A4 ILE 668 HB 0.02 -0.08 0.20 -0.04 1.89 1.99 2bn5A4 ILE 668 HG12 0.02 0.05 0.11 -0.04 1.49 1.63 2bn5A4 ILE 668 HG13 0.03 -0.01 0.26 -0.04 1.21 1.45 2bn5A4 ILE 668 HG23 0.02 0.01 -0.09 -0.04 0.93 0.82 2bn5A4 ILE 668 HD13 0.03 0.06 -0.07 -0.04 0.88 0.86 2bn5A4 GLU 669 H 0.02 0.15 -0.03 -0.55 8.60 8.20 2bn5A4 GLU 669 HA 0.01 0.10 0.35 -0.75 4.29 4.00 2bn5A4 GLU 669 HB2 0.01 -0.01 0.11 -0.04 2.09 2.15 2bn5A4 GLU 669 HB3 0.00 0.06 -0.06 -0.04 1.99 1.95 2bn5A4 GLU 669 HG2 0.00 0.01 0.08 -0.04 2.34 2.39 2bn5A4 GLU 669 HG3 0.00 0.03 0.03 -0.04 2.34 2.36 2bn5A4 GLU 670 H 0.01 0.03 -0.73 -0.55 8.60 7.36 2bn5A4 GLU 670 HA -0.04 0.12 0.59 -0.75 4.29 4.21 2bn5A4 GLU 670 HB2 -0.03 -0.06 0.08 -0.04 2.09 2.03 2bn5A4 GLU 670 HB3 -0.13 0.08 0.03 -0.04 1.99 1.93 2bn5A4 GLU 670 HG2 -0.09 -0.03 0.10 -0.04 2.34 2.27 2bn5A4 GLU 670 HG3 -0.06 0.01 0.02 -0.04 2.34 2.28 2bn5A4 ALA 671 H 0.04 0.51 -0.01 -0.55 8.40 8.39 2bn5A4 ALA 671 HA 0.07 -0.03 0.50 -0.75 4.34 4.12 2bn5A4 ALA 671 HB3 0.13 0.03 0.05 -0.04 1.41 1.58 2bn5A4 GLU 672 H 0.02 0.48 -0.33 -0.55 8.60 8.23 2bn5A4 GLU 672 HA 0.02 0.02 0.37 -0.75 4.29 3.94 2bn5A4 GLU 672 HB2 0.00 0.19 0.04 -0.04 2.09 2.29 2bn5A4 GLU 672 HB3 0.01 -0.02 0.07 -0.04 1.99 2.00 2bn5A4 GLU 672 HG2 0.01 -0.03 -0.01 -0.04 2.34 2.27 2bn5A4 GLU 672 HG3 0.02 0.16 0.01 -0.04 2.34 2.48 2bn5A4 ALA 673 H -0.02 0.28 -0.71 -0.55 8.40 7.40 2bn5A4 ALA 673 HA -0.01 0.08 0.54 -0.75 4.34 4.19 2bn5A4 ALA 673 HB3 -0.04 0.01 0.13 -0.04 1.41 1.47 2bn5A4 ILE 674 H -0.03 0.35 -0.05 -0.55 8.25 7.98 2bn5A4 ILE 674 HA -0.02 0.04 0.47 -0.75 4.18 3.91 2bn5A4 ILE 674 HB 0.07 0.17 0.30 -0.04 1.89 2.39 2bn5A4 ILE 674 HG12 0.12 -0.03 -0.08 -0.04 1.49 1.46 2bn5A4 ILE 674 HG13 -0.11 -0.01 0.03 -0.04 1.21 1.08 2bn5A4 ILE 674 HG23 0.09 -0.03 -0.08 -0.04 0.93 0.87 2bn5A4 ILE 674 HD13 -0.52 0.05 -0.06 -0.04 0.88 0.31 2bn5A4 GLU 675 H 0.03 0.62 -0.11 -0.55 8.60 8.58 2bn5A4 GLU 675 HA 0.03 -0.06 0.25 -0.75 4.29 3.76 2bn5A4 GLU 675 HB2 0.02 0.11 0.11 -0.04 2.09 2.29 2bn5A4 GLU 675 HB3 0.02 0.05 -0.07 -0.04 1.99 1.95 2bn5A4 GLU 675 HG2 0.02 -0.06 0.03 -0.04 2.34 2.29 2bn5A4 GLU 675 HG3 0.03 0.00 0.01 -0.04 2.34 2.34 2bn5A4 LYS 676 H 0.01 0.30 -0.91 -0.55 8.42 7.27 2bn5A4 LYS 676 HA 0.02 0.03 0.43 -0.75 4.32 4.04 2bn5A4 LYS 676 HB2 0.01 0.15 0.17 -0.04 1.87 2.16 2bn5A4 LYS 676 HB3 0.01 -0.01 0.01 -0.04 1.79 1.76 2bn5A4 LYS 676 HG2 0.01 -0.05 0.10 -0.04 1.46 1.48 2bn5A4 LYS 676 HG3 0.01 0.01 0.05 -0.04 1.46 1.48 2bn5A4 LYS 676 HD2 0.01 0.00 -0.01 -0.04 1.69 1.65 2bn5A4 LYS 676 HD3 0.01 -0.03 0.01 -0.04 1.68 1.63 2bn5A4 LYS 676 HE2 0.00 0.04 0.05 -0.04 2.99 3.05 2bn5A4 LYS 676 HE3 0.00 -0.02 0.02 -0.04 2.99 2.95 2bn5A4 THR 677 H 0.03 0.77 -0.09 -0.55 8.28 8.45 2bn5A4 THR 677 HA 0.06 0.06 0.45 -0.75 4.39 4.20 2bn5A4 THR 677 HB 0.13 -0.18 0.08 -0.04 4.32 4.31 2bn5A4 THR 677 HG23 0.21 0.00 0.09 -0.04 1.22 1.49 2bn5A4 LEU 678 H 0.04 0.34 -0.37 -0.55 8.37 7.82 2bn5A4 LEU 678 HA 0.04 -0.10 0.36 -0.75 4.35 3.91 2bn5A4 LEU 678 HB2 0.02 0.45 0.16 -0.04 1.64 2.23 2bn5A4 LEU 678 HB3 0.02 0.02 -0.02 -0.04 1.64 1.62 2bn5A4 LEU 678 HG 0.03 -0.16 0.01 -0.04 1.64 1.48 2bn5A4 LEU 678 HD13 0.03 -0.04 -0.12 -0.04 0.93 0.76 2bn5A4 LEU 678 HD23 0.02 0.01 -0.01 -0.04 0.89 0.87 2bn5A4 LYS 679 H 0.02 0.32 -0.52 -0.55 8.42 7.69 2bn5A4 LYS 679 HA 0.01 0.00 0.30 -0.75 4.32 3.88 2bn5A4 LYS 679 HB2 0.01 -0.03 0.12 -0.04 1.87 1.93 2bn5A4 LYS 679 HB3 0.02 0.11 0.05 -0.04 1.79 1.93 2bn5A4 LYS 679 HG2 0.01 -0.05 -0.08 -0.04 1.46 1.30 2bn5A4 LYS 679 HG3 0.01 -0.01 0.08 -0.04 1.46 1.50 2bn5A4 LYS 679 HD2 0.01 0.03 0.03 -0.04 1.69 1.71 2bn5A4 LYS 679 HD3 0.01 -0.04 -0.00 -0.04 1.68 1.61 2bn5A4 LYS 679 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 2bn5A4 LYS 679 HE3 0.01 0.01 0.02 -0.04 2.99 2.98 2bn5A4 ASN 680 H 0.03 0.60 -0.55 -0.55 8.53 8.06 2bn5A4 ASN 680 HA 0.01 -0.11 0.35 -0.75 4.76 4.25 2bn5A4 ASN 680 HB2 0.02 0.16 0.10 -0.04 2.88 3.12 2bn5A4 ASN 680 HB3 -0.01 -0.18 -0.07 -0.04 2.79 2.49 2bn5A4 ASN 680 HD21 0.01 -0.02 0.02 -0.04 7.03 7.00 2bn5A4 ASN 680 HD22 0.04 -0.03 0.04 -0.04 7.74 7.75 2bn5A4 LYS 681 H -0.01 0.02 0.18 -0.55 8.42 8.07 2bn5A4 LYS 681 HA -0.01 0.02 0.47 -0.75 4.32 4.05 2bn5A4 LYS 681 HB2 -0.00 0.26 -0.33 -0.04 1.87 1.75 2bn5A4 LYS 681 HB3 -0.00 -0.02 0.11 -0.04 1.79 1.83 2bn5A4 LYS 681 HG2 -0.01 -0.05 0.17 -0.04 1.46 1.53 2bn5A4 LYS 681 HG3 -0.01 -0.01 0.17 -0.04 1.46 1.57 2bn5A4 LYS 681 HD2 -0.00 0.08 0.03 -0.04 1.69 1.75 2bn5A4 LYS 681 HD3 -0.00 -0.03 0.04 -0.04 1.68 1.66 2bn5A4 LYS 681 HE2 -0.00 -0.02 0.03 -0.04 2.99 2.96 2bn5A4 LYS 681 HE3 -0.01 -0.03 0.05 -0.04 2.99 2.96 2bn5A4 GLN 682 H -0.01 0.02 0.12 -0.55 8.47 8.04 2bn5A4 GLN 682 HA -0.01 0.19 0.59 -0.75 4.36 4.38 2bn5A4 GLN 682 HB2 -0.01 0.08 -0.21 -0.04 2.15 1.97 2bn5A4 GLN 682 HB3 -0.01 -0.01 0.07 -0.04 2.02 2.03 2bn5A4 GLN 682 HG2 -0.01 -0.01 0.19 -0.04 2.40 2.53 2bn5A4 GLN 682 HG3 -0.01 0.05 0.13 -0.04 2.39 2.52 2bn5A4 GLN 682 HE21 -0.00 0.03 -0.01 -0.04 6.97 6.95 2bn5A4 GLN 682 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.64 2bn5A4 ASN 683 H -0.02 0.05 -0.02 -0.55 8.53 7.99 2bn5A4 ASN 683 HA -0.02 0.20 0.41 -0.75 4.76 4.59 2bn5A4 ASN 683 HB2 -0.02 0.03 -0.32 -0.04 2.88 2.53 2bn5A4 ASN 683 HB3 -0.03 -0.01 -0.04 -0.04 2.79 2.67 2bn5A4 ASN 683 HD21 -0.01 0.08 0.05 -0.04 7.03 7.11 2bn5A4 ASN 683 HD22 -0.02 -0.02 0.03 -0.04 7.74 7.70