============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 9 0.840 0.359 2.954 -17.164 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xlsJ1 ALA 739 HA 0.00 -0.12 0.25 -0.75 4.34 3.71 1xlsJ1 ALA 739 HB3 0.00 0.01 0.08 -0.04 1.41 1.46 1xlsJ1 LYS 740 H 0.00 0.10 0.07 -0.55 8.42 8.04 1xlsJ1 LYS 740 HA -0.00 0.20 0.69 -0.75 4.32 4.45 1xlsJ1 LYS 740 HB2 -0.00 -0.03 0.08 -0.04 1.87 1.88 1xlsJ1 LYS 740 HB3 -0.00 -0.02 0.18 -0.04 1.79 1.91 1xlsJ1 LYS 740 HG2 -0.00 0.00 -0.04 -0.04 1.46 1.38 1xlsJ1 LYS 740 HG3 -0.00 -0.01 0.01 -0.04 1.46 1.42 1xlsJ1 LYS 740 HD2 -0.00 -0.01 -0.04 -0.04 1.69 1.60 1xlsJ1 LYS 740 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.62 1xlsJ1 LYS 740 HE2 0.00 0.14 -0.18 -0.04 2.99 2.92 1xlsJ1 LYS 740 HE3 0.00 0.04 -0.32 -0.04 2.99 2.67 1xlsJ1 GLU 741 H 0.00 0.23 -0.40 -0.55 8.60 7.88 1xlsJ1 GLU 741 HA -0.00 0.11 0.75 -0.75 4.29 4.39 1xlsJ1 GLU 741 HB2 0.00 -0.03 -0.09 -0.04 2.09 1.93 1xlsJ1 GLU 741 HB3 0.00 0.04 -0.09 -0.04 1.99 1.90 1xlsJ1 GLU 741 HG2 -0.00 0.09 0.04 -0.04 2.34 2.42 1xlsJ1 GLU 741 HG3 -0.00 0.03 -0.00 -0.04 2.34 2.32 1xlsJ1 ASN 742 H 0.00 0.09 0.13 -0.55 8.53 8.21 1xlsJ1 ASN 742 HA 0.01 -0.03 0.35 -0.75 4.76 4.33 1xlsJ1 ASN 742 HB2 0.01 -0.04 -0.27 -0.04 2.88 2.54 1xlsJ1 ASN 742 HB3 0.01 0.27 0.40 -0.04 2.79 3.42 1xlsJ1 ASN 742 HD21 0.01 0.00 0.02 -0.04 7.03 7.02 1xlsJ1 ASN 742 HD22 0.01 0.06 0.03 -0.04 7.74 7.79 1xlsJ1 ALA 743 H 0.01 -0.01 0.06 -0.55 8.40 7.91 1xlsJ1 ALA 743 HA 0.03 0.30 0.93 -0.75 4.34 4.85 1xlsJ1 ALA 743 HB3 0.01 0.06 -0.10 -0.04 1.41 1.34 1xlsJ1 LEU 744 H 0.02 0.07 0.11 -0.55 8.37 8.03 1xlsJ1 LEU 744 HA 0.12 0.11 0.34 -0.75 4.35 4.17 1xlsJ1 LEU 744 HB2 0.03 0.03 0.12 -0.04 1.64 1.77 1xlsJ1 LEU 744 HB3 0.04 -0.04 0.06 -0.04 1.64 1.66 1xlsJ1 LEU 744 HG 0.14 0.02 0.05 -0.04 1.64 1.81 1xlsJ1 LEU 744 HD13 0.04 0.02 -0.00 -0.04 0.93 0.94 1xlsJ1 LEU 744 HD23 0.06 0.02 -0.33 -0.04 0.89 0.59 1xlsJ1 LEU 745 H 0.04 -0.02 -0.52 -0.55 8.37 7.32 1xlsJ1 LEU 745 HA 0.03 0.10 0.32 -0.75 4.35 4.05 1xlsJ1 LEU 745 HB2 0.02 -0.08 -0.02 -0.04 1.64 1.52 1xlsJ1 LEU 745 HB3 0.02 0.05 -0.03 -0.04 1.64 1.65 1xlsJ1 LEU 745 HG 0.02 -0.01 -0.02 -0.04 1.64 1.58 1xlsJ1 LEU 745 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 1xlsJ1 LEU 745 HD23 0.01 0.01 -0.13 -0.04 0.89 0.75 1xlsJ1 ARG 746 H 0.04 0.08 -0.20 -0.55 8.46 7.82 1xlsJ1 ARG 746 HA 0.03 0.02 0.29 -0.75 4.34 3.92 1xlsJ1 ARG 746 HB2 0.04 0.07 0.20 -0.04 1.90 2.16 1xlsJ1 ARG 746 HB3 0.06 0.04 0.13 -0.04 1.80 2.00 1xlsJ1 ARG 746 HG2 0.04 -0.00 -0.09 -0.04 1.67 1.58 1xlsJ1 ARG 746 HG3 0.02 -0.01 0.04 -0.04 1.67 1.68 1xlsJ1 ARG 746 HD2 0.03 0.06 0.03 -0.04 3.22 3.29 1xlsJ1 ARG 746 HD3 0.04 -0.02 -0.03 -0.04 3.22 3.16 1xlsJ1 TYR 747 H 0.17 0.89 -0.15 -0.55 8.29 8.65 1xlsJ1 TYR 747 HA 0.00 0.02 0.32 -0.75 4.56 4.14 1xlsJ1 TYR 747 HB2 0.00 -0.05 -0.02 -0.04 3.06 2.95 1xlsJ1 TYR 747 HB3 0.00 0.05 0.11 -0.04 2.98 3.10 1xlsJ1 TYR 747 HD2 0.00 0.00 -0.02 -0.04 7.15 7.09 1xlsJ1 TYR 747 HE2 0.00 -0.00 -0.04 -0.04 6.85 6.77 1xlsJ1 LEU 748 H 0.06 0.62 -0.15 -0.55 8.37 8.36 1xlsJ1 LEU 748 HA -0.23 0.01 0.39 -0.75 4.35 3.77 1xlsJ1 LEU 748 HB2 -0.00 0.11 0.12 -0.04 1.64 1.82 1xlsJ1 LEU 748 HB3 -0.04 -0.08 0.09 -0.04 1.64 1.58 1xlsJ1 LEU 748 HG 0.09 0.25 0.12 -0.04 1.64 2.07 1xlsJ1 LEU 748 HD13 0.03 -0.04 -0.03 -0.04 0.93 0.85 1xlsJ1 LEU 748 HD23 -0.04 -0.02 -0.03 -0.04 0.89 0.75 1xlsJ1 LEU 749 H -0.02 0.51 -0.48 -0.55 8.37 7.83 1xlsJ1 LEU 749 HA -0.03 0.04 0.69 -0.75 4.35 4.29 1xlsJ1 LEU 749 HB2 -0.00 0.16 0.12 -0.04 1.64 1.88 1xlsJ1 LEU 749 HB3 -0.01 -0.07 0.18 -0.04 1.64 1.69 1xlsJ1 LEU 749 HG -0.00 0.06 -0.12 -0.04 1.64 1.54 1xlsJ1 LEU 749 HD13 0.00 -0.03 -0.06 -0.04 0.93 0.80 1xlsJ1 LEU 749 HD23 -0.01 -0.01 -0.00 -0.04 0.89 0.83 1xlsJ1 ASP 750 H -0.11 0.41 -0.50 -0.55 8.40 7.66 1xlsJ1 ASP 750 HA -0.04 0.15 0.94 -0.75 4.63 4.93 1xlsJ1 ASP 750 HB2 -0.03 0.15 0.09 -0.04 2.71 2.88 1xlsJ1 ASP 750 HB3 -0.04 -0.06 0.26 -0.04 2.70 2.82 1xlsJ1 LYS 751 H -0.08 0.01 -0.08 -0.55 8.42 7.72 1xlsJ1 LYS 751 HA -0.06 -0.01 0.32 -0.75 4.32 3.81 1xlsJ1 LYS 751 HB2 -0.09 -0.10 0.23 -0.04 1.87 1.87 1xlsJ1 LYS 751 HB3 -0.12 0.39 0.23 -0.04 1.79 2.26 1xlsJ1 LYS 751 HG2 -0.30 0.08 -0.35 -0.04 1.46 0.84 1xlsJ1 LYS 751 HG3 -0.17 0.01 -0.25 -0.04 1.46 1.01 1xlsJ1 LYS 751 HD2 -0.15 -0.05 -0.03 -0.04 1.69 1.42 1xlsJ1 LYS 751 HD3 -0.31 0.03 -0.06 -0.04 1.68 1.30 1xlsJ1 LYS 751 HE2 -0.27 -0.01 -0.09 -0.04 2.99 2.58 1xlsJ1 LYS 751 HE3 -0.35 -0.04 -0.07 -0.04 2.99 2.49 1xlsJ1 ASP 752 H -0.05 0.08 0.08 -0.55 8.40 7.96 1xlsJ1 ASP 752 HA -0.05 0.14 0.39 -0.75 4.63 4.36 1xlsJ1 ASP 752 HB2 -0.04 -0.01 0.15 -0.04 2.71 2.78 1xlsJ1 ASP 752 HB3 -0.03 0.01 0.06 -0.04 2.70 2.70 1xlsJ1 ASP 753 H -0.04 -0.10 -0.99 -0.55 8.40 6.72 1xlsJ1 ASP 753 HA -0.02 0.11 0.48 -0.75 4.63 4.44 1xlsJ1 ASP 753 HB2 -0.02 -0.01 0.01 -0.04 2.71 2.65 1xlsJ1 ASP 753 HB3 -0.02 -0.14 0.11 -0.04 2.70 2.61 1xlsJ1 THR 754 H -0.02 0.05 -0.03 -0.55 8.28 7.74 1xlsJ1 THR 754 HA -0.01 0.01 0.18 -0.75 4.39 3.81 1xlsJ1 THR 754 HB -0.01 -0.03 0.04 -0.04 4.32 4.27 1xlsJ1 THR 754 HG23 -0.03 0.07 0.01 -0.04 1.22 1.22