============================================================================= 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 10.079 -0.433 5.686 -99.200 -91.000 TRP 8 1.040 4.030 -6.983 1.563 -99.200 -91.000 TRP6 8 1.020 2.215 -8.127 0.602 -99.200 -91.000 TYR 11 0.840 -1.459 -6.656 -1.726 -99.200 -91.000 TYR 12 0.840 -3.208 -3.858 0.803 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bn6A5 GLY 651 HA2 0.03 -0.03 0.14 -0.51 4.01 3.63 2bn6A5 GLY 651 HA3 0.04 -0.09 0.23 -0.51 4.01 3.68 2bn6A5 ALA 652 H 0.06 0.06 0.03 -0.55 8.40 8.01 2bn6A5 ALA 652 HA 0.09 0.18 0.74 -0.75 4.34 4.59 2bn6A5 ALA 652 HB3 0.21 -0.01 -0.03 -0.04 1.41 1.54 2bn6A5 ASP 653 H 0.11 0.18 0.13 -0.55 8.40 8.28 2bn6A5 ASP 653 HA -0.13 0.04 0.48 -0.75 4.63 4.27 2bn6A5 ASP 653 HB2 0.03 0.29 0.19 -0.04 2.71 3.19 2bn6A5 ASP 653 HB3 -0.01 -0.11 0.06 -0.04 2.70 2.61 2bn6A5 TYR 654 H -0.56 0.05 0.21 -0.55 8.29 7.45 2bn6A5 TYR 654 HA 0.04 0.28 0.93 -0.75 4.56 5.07 2bn6A5 TYR 654 HB2 0.08 0.02 -0.03 -0.04 3.06 3.09 2bn6A5 TYR 654 HB3 0.04 0.15 -0.07 -0.04 2.98 3.06 2bn6A5 TYR 654 HD2 0.05 -0.00 -0.19 -0.04 7.15 6.96 2bn6A5 TYR 654 HE2 0.03 0.02 0.05 -0.04 6.85 6.91 2bn6A5 SER 655 H -0.66 0.19 0.09 -0.55 8.46 7.53 2bn6A5 SER 655 HA 0.20 0.11 0.49 -0.75 4.49 4.53 2bn6A5 SER 655 HB2 -0.15 0.02 -0.35 -0.04 3.95 3.43 2bn6A5 SER 655 HB3 -0.04 0.11 0.20 -0.04 3.93 4.16 2bn6A5 ALA 656 H -0.00 -0.01 -1.15 -0.55 8.40 6.70 2bn6A5 ALA 656 HA 0.05 0.26 0.80 -0.75 4.34 4.69 2bn6A5 ALA 656 HB3 -0.02 0.04 -0.06 -0.04 1.41 1.34 2bn6A5 GLN 657 H 0.04 0.17 -0.04 -0.55 8.47 8.09 2bn6A5 GLN 657 HA -0.01 0.12 0.38 -0.75 4.36 4.10 2bn6A5 GLN 657 HB2 -0.05 0.06 0.10 -0.04 2.15 2.22 2bn6A5 GLN 657 HB3 -0.01 0.09 0.18 -0.04 2.02 2.23 2bn6A5 GLN 657 HG2 -0.33 0.00 -0.32 -0.04 2.40 1.72 2bn6A5 GLN 657 HG3 -0.23 -0.03 -0.08 -0.04 2.39 2.01 2bn6A5 GLN 657 HE21 -0.12 -0.02 0.01 -0.04 6.97 6.80 2bn6A5 GLN 657 HE22 -0.11 0.03 0.01 -0.04 7.69 7.58 2bn6A5 TRP 658 H 0.19 0.24 -0.28 -0.55 7.97 7.58 2bn6A5 TRP 658 HA -0.17 0.12 0.49 -0.75 4.62 4.31 2bn6A5 TRP 658 HB2 -0.02 0.07 0.07 -0.04 3.23 3.31 2bn6A5 TRP 658 HB3 -0.04 0.05 -0.11 -0.04 3.23 3.09 2bn6A5 TRP 658 HD1 -0.02 0.02 -0.03 -0.04 7.22 7.16 2bn6A5 TRP 658 HE1 -0.08 0.02 -0.01 -0.04 10.20 10.08 2bn6A5 TRP 658 HE3 -0.83 -0.08 0.16 -0.04 7.59 6.81 2bn6A5 TRP 658 HZ2 -0.17 0.02 -0.01 -0.04 7.44 7.24 2bn6A5 TRP 658 HZ3 -2.58 -0.02 0.00 -0.04 7.13 4.50 2bn6A5 TRP 658 HH2 -0.38 0.02 -0.01 -0.04 7.19 6.78 2bn6A5 ALA 659 H 0.23 0.06 -0.77 -0.55 8.40 7.37 2bn6A5 ALA 659 HA 0.45 0.04 0.47 -0.75 4.34 4.53 2bn6A5 ALA 659 HB3 0.17 0.06 0.05 -0.04 1.41 1.64 2bn6A5 GLU 660 H 0.17 0.19 -0.85 -0.55 8.60 7.55 2bn6A5 GLU 660 HA 0.10 0.09 0.56 -0.75 4.29 4.29 2bn6A5 GLU 660 HB2 0.04 0.19 0.17 -0.04 2.09 2.45 2bn6A5 GLU 660 HB3 0.04 -0.02 -0.07 -0.04 1.99 1.90 2bn6A5 GLU 660 HG2 0.04 -0.03 0.00 -0.04 2.34 2.30 2bn6A5 GLU 660 HG3 0.05 0.04 -0.08 -0.04 2.34 2.30 2bn6A5 TYR 661 H 0.29 0.31 -0.14 -0.55 8.29 8.20 2bn6A5 TYR 661 HA -0.01 0.11 0.41 -0.75 4.56 4.31 2bn6A5 TYR 661 HB2 -0.05 0.01 0.08 -0.04 3.06 3.06 2bn6A5 TYR 661 HB3 -0.13 0.08 0.12 -0.04 2.98 3.01 2bn6A5 TYR 661 HD2 -0.03 0.01 0.01 -0.04 7.15 7.10 2bn6A5 TYR 661 HE2 -1.17 -0.00 -0.03 -0.04 6.85 5.60 2bn6A5 TYR 662 H 0.26 0.23 -0.57 -0.55 8.29 7.65 2bn6A5 TYR 662 HA -0.46 0.10 0.33 -0.75 4.56 3.77 2bn6A5 TYR 662 HB2 0.10 0.17 -0.06 -0.04 3.06 3.22 2bn6A5 TYR 662 HB3 -0.03 0.12 -0.34 -0.04 2.98 2.70 2bn6A5 TYR 662 HD2 -0.06 -0.02 -0.01 -0.04 7.15 7.02 2bn6A5 TYR 662 HE2 0.08 -0.00 -0.04 -0.04 6.85 6.85 2bn6A5 ARG 663 H 0.13 0.35 -0.46 -0.55 8.46 7.93 2bn6A5 ARG 663 HA 0.04 -0.12 0.35 -0.75 4.34 3.86 2bn6A5 ARG 663 HB2 0.06 0.27 0.12 -0.04 1.90 2.31 2bn6A5 ARG 663 HB3 0.04 -0.00 0.07 -0.04 1.80 1.86 2bn6A5 ARG 663 HG2 0.04 -0.01 0.06 -0.04 1.67 1.73 2bn6A5 ARG 663 HG3 0.06 -0.14 0.08 -0.04 1.67 1.63 2bn6A5 ARG 663 HD2 0.11 0.16 0.08 -0.04 3.22 3.52 2bn6A5 ARG 663 HD3 0.08 -0.00 0.13 -0.04 3.22 3.39 2bn6A5 SER 664 H -0.00 0.23 -0.89 -0.55 8.46 7.25 2bn6A5 SER 664 HA 0.00 0.20 0.92 -0.75 4.49 4.86 2bn6A5 SER 664 HB2 0.02 0.04 0.01 -0.04 3.95 3.97 2bn6A5 SER 664 HB3 -0.00 0.05 -0.01 -0.04 3.93 3.93 2bn6A5 VAL 665 H -0.07 0.25 -0.04 -0.55 8.24 7.84 2bn6A5 VAL 665 HA -0.02 0.20 0.75 -0.75 4.13 4.30 2bn6A5 VAL 665 HB -0.11 -0.05 0.14 -0.04 2.12 2.06 2bn6A5 VAL 665 HG13 -0.01 0.00 0.09 -0.04 0.97 1.01 2bn6A5 VAL 665 HG23 -0.12 0.05 0.01 -0.04 0.95 0.84 2bn6A5 GLY 666 H -0.01 0.22 -0.80 -0.55 8.43 7.30 2bn6A5 GLY 666 HA2 -0.01 0.09 0.36 -0.51 4.01 3.94 2bn6A5 GLY 666 HA3 -0.01 0.01 0.25 -0.51 4.01 3.76 2bn6A5 LYS 667 H 0.00 0.55 -0.29 -0.55 8.42 8.12 2bn6A5 LYS 667 HA -0.07 0.17 0.91 -0.75 4.32 4.58 2bn6A5 LYS 667 HB2 0.10 0.08 0.05 -0.04 1.87 2.06 2bn6A5 LYS 667 HB3 -0.24 -0.16 0.11 -0.04 1.79 1.47 2bn6A5 LYS 667 HG2 -0.20 -0.09 0.05 -0.04 1.46 1.18 2bn6A5 LYS 667 HG3 -0.04 0.16 -0.11 -0.04 1.46 1.43 2bn6A5 LYS 667 HD2 0.05 0.08 -0.01 -0.04 1.69 1.78 2bn6A5 LYS 667 HD3 0.30 -0.06 -0.01 -0.04 1.68 1.86 2bn6A5 LYS 667 HE2 0.01 0.09 -0.00 -0.04 2.99 3.05 2bn6A5 LYS 667 HE3 0.08 -0.01 0.00 -0.04 2.99 3.02 2bn6A5 ILE 668 H 0.00 0.19 -0.23 -0.55 8.25 7.66 2bn6A5 ILE 668 HA 0.05 0.05 0.13 -0.75 4.18 3.66 2bn6A5 ILE 668 HB 0.02 0.09 0.14 -0.04 1.89 2.10 2bn6A5 ILE 668 HG12 0.03 -0.01 0.09 -0.04 1.49 1.56 2bn6A5 ILE 668 HG13 0.02 0.06 0.02 -0.04 1.21 1.26 2bn6A5 ILE 668 HG23 -0.00 -0.01 -0.06 -0.04 0.93 0.81 2bn6A5 ILE 668 HD13 0.00 0.00 -0.24 -0.04 0.88 0.61 2bn6A5 GLU 669 H -0.04 0.09 -0.59 -0.55 8.60 7.52 2bn6A5 GLU 669 HA -0.03 0.15 0.51 -0.75 4.29 4.17 2bn6A5 GLU 669 HB2 -0.03 0.03 0.03 -0.04 2.09 2.08 2bn6A5 GLU 669 HB3 -0.06 -0.02 0.07 -0.04 1.99 1.94 2bn6A5 GLU 669 HG2 -0.03 0.00 0.02 -0.04 2.34 2.30 2bn6A5 GLU 669 HG3 -0.03 0.03 -0.01 -0.04 2.34 2.30 2bn6A5 GLU 670 H -0.13 0.11 -0.04 -0.55 8.60 8.00 2bn6A5 GLU 670 HA -0.14 0.06 0.40 -0.75 4.29 3.86 2bn6A5 GLU 670 HB2 -0.33 0.02 0.17 -0.04 2.09 1.91 2bn6A5 GLU 670 HB3 -0.52 0.00 0.03 -0.04 1.99 1.46 2bn6A5 GLU 670 HG2 -0.14 -0.00 0.08 -0.04 2.34 2.23 2bn6A5 GLU 670 HG3 -0.13 0.00 0.07 -0.04 2.34 2.24 2bn6A5 ALA 671 H -0.13 0.53 -0.59 -0.55 8.40 7.67 2bn6A5 ALA 671 HA 0.18 -0.03 0.38 -0.75 4.34 4.11 2bn6A5 ALA 671 HB3 0.19 0.09 -0.00 -0.04 1.41 1.64 2bn6A5 GLU 672 H -0.01 0.44 -0.26 -0.55 8.60 8.23 2bn6A5 GLU 672 HA 0.02 0.00 0.33 -0.75 4.29 3.89 2bn6A5 GLU 672 HB2 -0.02 0.16 0.13 -0.04 2.09 2.32 2bn6A5 GLU 672 HB3 -0.00 -0.05 0.05 -0.04 1.99 1.95 2bn6A5 GLU 672 HG2 0.01 -0.01 0.13 -0.04 2.34 2.43 2bn6A5 GLU 672 HG3 -0.01 0.05 0.20 -0.04 2.34 2.53 2bn6A5 ALA 673 H -0.03 0.31 -0.65 -0.55 8.40 7.49 2bn6A5 ALA 673 HA -0.01 0.06 0.47 -0.75 4.34 4.10 2bn6A5 ALA 673 HB3 -0.04 -0.01 0.15 -0.04 1.41 1.48 2bn6A5 ILE 674 H 0.05 0.31 0.12 -0.55 8.25 8.18 2bn6A5 ILE 674 HA 0.05 0.02 0.42 -0.75 4.18 3.92 2bn6A5 ILE 674 HB 0.16 -0.00 0.11 -0.04 1.89 2.11 2bn6A5 ILE 674 HG12 0.08 -0.07 0.16 -0.04 1.49 1.62 2bn6A5 ILE 674 HG13 0.02 -0.00 -0.04 -0.04 1.21 1.15 2bn6A5 ILE 674 HG23 0.40 0.09 0.04 -0.04 0.93 1.42 2bn6A5 ILE 674 HD13 0.25 -0.04 -0.41 -0.04 0.88 0.64 2bn6A5 GLU 675 H 0.07 0.51 -0.65 -0.55 8.60 7.99 2bn6A5 GLU 675 HA 0.05 0.26 0.55 -0.75 4.29 4.39 2bn6A5 GLU 675 HB2 0.07 0.19 -0.12 -0.04 2.09 2.20 2bn6A5 GLU 675 HB3 0.03 0.06 -0.04 -0.04 1.99 2.00 2bn6A5 GLU 675 HG2 0.02 -0.04 -0.03 -0.04 2.34 2.25 2bn6A5 GLU 675 HG3 0.05 -0.06 0.08 -0.04 2.34 2.38 2bn6A5 LYS 676 H 0.02 0.61 -0.14 -0.55 8.42 8.34 2bn6A5 LYS 676 HA -0.01 0.01 0.46 -0.75 4.32 4.03 2bn6A5 LYS 676 HB2 0.01 0.34 0.31 -0.04 1.87 2.48 2bn6A5 LYS 676 HB3 0.00 -0.08 0.04 -0.04 1.79 1.72 2bn6A5 LYS 676 HG2 0.00 0.11 0.12 -0.04 1.46 1.65 2bn6A5 LYS 676 HG3 0.00 -0.04 0.08 -0.04 1.46 1.46 2bn6A5 LYS 676 HD2 0.00 -0.02 0.05 -0.04 1.69 1.68 2bn6A5 LYS 676 HD3 -0.00 -0.06 0.16 -0.04 1.68 1.74 2bn6A5 LYS 676 HE2 -0.00 -0.03 0.03 -0.04 2.99 2.95 2bn6A5 LYS 676 HE3 -0.00 0.04 0.02 -0.04 2.99 3.01 2bn6A5 THR 677 H 0.00 0.34 -0.51 -0.55 8.28 7.56 2bn6A5 THR 677 HA 0.03 0.12 0.55 -0.75 4.39 4.33 2bn6A5 THR 677 HB 0.10 -0.10 0.05 -0.04 4.32 4.33 2bn6A5 THR 677 HG23 0.09 0.01 0.06 -0.04 1.22 1.33 2bn6A5 LEU 678 H -0.11 0.54 -0.46 -0.55 8.37 7.79 2bn6A5 LEU 678 HA -0.84 -0.28 0.61 -0.75 4.35 3.07 2bn6A5 LEU 678 HB2 -0.20 -0.27 -0.00 -0.04 1.64 1.13 2bn6A5 LEU 678 HB3 -0.12 0.13 -0.41 -0.04 1.64 1.20 2bn6A5 LEU 678 HG -0.08 0.12 -0.13 -0.04 1.64 1.50 2bn6A5 LEU 678 HD13 -0.07 -0.02 -0.20 -0.04 0.93 0.60 2bn6A5 LEU 678 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.79 2bn6A5 LYS 679 H -0.10 0.30 -0.36 -0.55 8.42 7.71 2bn6A5 LYS 679 HA -0.04 0.02 0.29 -0.75 4.32 3.84 2bn6A5 LYS 679 HB2 -0.02 0.33 0.14 -0.04 1.87 2.28 2bn6A5 LYS 679 HB3 -0.00 -0.07 -0.13 -0.04 1.79 1.55 2bn6A5 LYS 679 HG2 -0.02 -0.02 0.06 -0.04 1.46 1.44 2bn6A5 LYS 679 HG3 -0.01 0.01 0.06 -0.04 1.46 1.49 2bn6A5 LYS 679 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 2bn6A5 LYS 679 HD3 0.00 -0.02 -0.05 -0.04 1.68 1.57 2bn6A5 LYS 679 HE2 -0.01 0.01 0.07 -0.04 2.99 3.02 2bn6A5 LYS 679 HE3 -0.00 -0.02 0.02 -0.04 2.99 2.94 2bn6A5 ASN 680 H -0.07 0.11 -0.75 -0.55 8.53 7.28 2bn6A5 ASN 680 HA 0.25 -0.01 0.29 -0.75 4.76 4.53 2bn6A5 ASN 680 HB2 0.18 -0.12 0.05 -0.04 2.88 2.94 2bn6A5 ASN 680 HB3 0.07 0.14 0.08 -0.04 2.79 3.04 2bn6A5 ASN 680 HD21 0.37 -0.02 -0.00 -0.04 7.03 7.33 2bn6A5 ASN 680 HD22 0.13 0.03 -0.08 -0.04 7.74 7.78 2bn6A5 LYS 681 H 0.09 0.11 -0.08 -0.55 8.42 7.99 2bn6A5 LYS 681 HA 0.04 0.13 0.52 -0.75 4.32 4.27 2bn6A5 LYS 681 HB2 0.03 0.14 -0.49 -0.04 1.87 1.50 2bn6A5 LYS 681 HB3 0.03 -0.14 0.02 -0.04 1.79 1.65 2bn6A5 LYS 681 HG2 0.02 -0.06 -0.02 -0.04 1.46 1.36 2bn6A5 LYS 681 HG3 0.02 0.13 0.13 -0.04 1.46 1.70 2bn6A5 LYS 681 HD2 0.01 0.06 -0.02 -0.04 1.69 1.70 2bn6A5 LYS 681 HD3 0.01 -0.07 -0.03 -0.04 1.68 1.55 2bn6A5 LYS 681 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.91 2bn6A5 LYS 681 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 2bn6A5 GLN 682 H 0.04 0.13 0.10 -0.55 8.47 8.19 2bn6A5 GLN 682 HA 0.03 0.24 0.88 -0.75 4.36 4.75 2bn6A5 GLN 682 HB2 0.02 0.01 0.07 -0.04 2.15 2.21 2bn6A5 GLN 682 HB3 0.02 -0.04 0.01 -0.04 2.02 1.97 2bn6A5 GLN 682 HG2 0.01 -0.00 0.03 -0.04 2.40 2.40 2bn6A5 GLN 682 HG3 0.02 0.07 -0.13 -0.04 2.39 2.32 2bn6A5 GLN 682 HE21 0.01 0.02 -0.02 -0.04 6.97 6.93 2bn6A5 GLN 682 HE22 0.01 0.01 -0.02 -0.04 7.69 7.65 2bn6A5 ASN 683 H 0.02 0.17 0.06 -0.55 8.53 8.24 2bn6A5 ASN 683 HA 0.04 0.21 0.56 -0.75 4.76 4.81 2bn6A5 ASN 683 HB2 0.02 0.03 0.06 -0.04 2.88 2.95 2bn6A5 ASN 683 HB3 0.02 0.04 0.00 -0.04 2.79 2.81 2bn6A5 ASN 683 HD21 0.01 0.01 0.04 -0.04 7.03 7.05 2bn6A5 ASN 683 HD22 0.01 0.01 0.03 -0.04 7.74 7.75