============================================================================= 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 -1.171 -34.873 51.111 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xlsM1 ALA 739 HA 0.00 -0.02 0.15 -0.75 4.34 3.72 1xlsM1 ALA 739 HB3 0.00 -0.00 0.00 -0.04 1.41 1.37 1xlsM1 LYS 740 H 0.00 0.25 0.05 -0.55 8.42 8.18 1xlsM1 LYS 740 HA 0.00 0.00 0.42 -0.75 4.32 4.00 1xlsM1 LYS 740 HB2 0.00 0.09 -0.21 -0.04 1.87 1.71 1xlsM1 LYS 740 HB3 0.00 -0.03 -0.00 -0.04 1.79 1.72 1xlsM1 LYS 740 HG2 0.00 -0.02 -0.03 -0.04 1.46 1.37 1xlsM1 LYS 740 HG3 0.00 0.00 0.05 -0.04 1.46 1.47 1xlsM1 LYS 740 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.64 1xlsM1 LYS 740 HD3 0.00 0.02 -0.02 -0.04 1.68 1.64 1xlsM1 LYS 740 HE2 0.00 -0.02 -0.06 -0.04 2.99 2.87 1xlsM1 LYS 740 HE3 0.00 0.01 -0.06 -0.04 2.99 2.91 1xlsM1 GLU 741 H 0.00 0.85 0.33 -0.55 8.60 9.24 1xlsM1 GLU 741 HA 0.00 0.00 0.34 -0.75 4.29 3.88 1xlsM1 GLU 741 HB2 0.00 0.04 0.17 -0.04 2.09 2.26 1xlsM1 GLU 741 HB3 0.00 0.10 0.10 -0.04 1.99 2.15 1xlsM1 GLU 741 HG2 0.00 0.08 0.09 -0.04 2.34 2.48 1xlsM1 GLU 741 HG3 0.01 -0.23 0.20 -0.04 2.34 2.27 1xlsM1 ASN 742 H 0.01 0.05 0.11 -0.55 8.53 8.15 1xlsM1 ASN 742 HA 0.01 -0.15 0.44 -0.75 4.76 4.30 1xlsM1 ASN 742 HB2 0.01 0.28 -0.02 -0.04 2.88 3.12 1xlsM1 ASN 742 HB3 0.01 -0.08 0.05 -0.04 2.79 2.73 1xlsM1 ASN 742 HD21 0.01 0.02 -0.09 -0.04 7.03 6.93 1xlsM1 ASN 742 HD22 0.01 0.07 -0.14 -0.04 7.74 7.64 1xlsM1 ALA 743 H 0.02 -0.10 0.20 -0.55 8.40 7.97 1xlsM1 ALA 743 HA 0.03 0.31 0.92 -0.75 4.34 4.85 1xlsM1 ALA 743 HB3 0.01 0.05 -0.02 -0.04 1.41 1.41 1xlsM1 LEU 744 H 0.02 -0.02 0.20 -0.55 8.37 8.03 1xlsM1 LEU 744 HA 0.05 0.16 0.45 -0.75 4.35 4.25 1xlsM1 LEU 744 HB2 0.01 -0.03 0.18 -0.04 1.64 1.76 1xlsM1 LEU 744 HB3 0.03 0.04 0.02 -0.04 1.64 1.69 1xlsM1 LEU 744 HG -0.02 0.03 0.07 -0.04 1.64 1.67 1xlsM1 LEU 744 HD13 0.00 0.01 0.01 -0.04 0.93 0.92 1xlsM1 LEU 744 HD23 0.07 0.01 0.02 -0.04 0.89 0.95 1xlsM1 LEU 745 H 0.04 -0.03 -0.20 -0.55 8.37 7.63 1xlsM1 LEU 745 HA 0.04 0.13 0.34 -0.75 4.35 4.11 1xlsM1 LEU 745 HB2 0.02 -0.08 -0.03 -0.04 1.64 1.51 1xlsM1 LEU 745 HB3 0.02 0.11 -0.12 -0.04 1.64 1.62 1xlsM1 LEU 745 HG 0.02 -0.08 0.01 -0.04 1.64 1.55 1xlsM1 LEU 745 HD13 0.01 0.01 -0.01 -0.04 0.93 0.90 1xlsM1 LEU 745 HD23 0.02 0.03 -0.02 -0.04 0.89 0.88 1xlsM1 ARG 746 H 0.04 0.09 -0.38 -0.55 8.46 7.66 1xlsM1 ARG 746 HA 0.02 0.04 0.37 -0.75 4.34 4.01 1xlsM1 ARG 746 HB2 0.04 0.05 0.12 -0.04 1.90 2.07 1xlsM1 ARG 746 HB3 0.05 0.06 -0.01 -0.04 1.80 1.85 1xlsM1 ARG 746 HG2 0.02 -0.02 0.02 -0.04 1.67 1.65 1xlsM1 ARG 746 HG3 0.01 -0.03 0.04 -0.04 1.67 1.65 1xlsM1 ARG 746 HD2 0.02 0.22 0.14 -0.04 3.22 3.57 1xlsM1 ARG 746 HD3 0.02 -0.03 0.07 -0.04 3.22 3.25 1xlsM1 TYR 747 H 0.16 0.53 -0.27 -0.55 8.29 8.16 1xlsM1 TYR 747 HA 0.00 -0.02 0.39 -0.75 4.56 4.18 1xlsM1 TYR 747 HB2 0.00 -0.00 0.13 -0.04 3.06 3.15 1xlsM1 TYR 747 HB3 0.00 0.17 0.18 -0.04 2.98 3.29 1xlsM1 TYR 747 HD2 0.00 0.01 -0.04 -0.04 7.15 7.07 1xlsM1 TYR 747 HE2 0.00 -0.01 -0.01 -0.04 6.85 6.79 1xlsM1 LEU 748 H 0.12 0.40 -0.26 -0.55 8.37 8.08 1xlsM1 LEU 748 HA -0.09 0.03 0.41 -0.75 4.35 3.94 1xlsM1 LEU 748 HB2 0.05 0.07 0.21 -0.04 1.64 1.93 1xlsM1 LEU 748 HB3 0.02 -0.04 -0.05 -0.04 1.64 1.53 1xlsM1 LEU 748 HG 0.20 0.04 0.04 -0.04 1.64 1.88 1xlsM1 LEU 748 HD13 0.06 -0.04 -0.05 -0.04 0.93 0.85 1xlsM1 LEU 748 HD23 0.07 -0.00 -0.01 -0.04 0.89 0.91 1xlsM1 LEU 749 H -0.01 0.44 -0.06 -0.55 8.37 8.19 1xlsM1 LEU 749 HA -0.03 0.01 0.42 -0.75 4.35 4.00 1xlsM1 LEU 749 HB2 -0.01 0.00 0.14 -0.04 1.64 1.73 1xlsM1 LEU 749 HB3 -0.02 -0.04 -0.01 -0.04 1.64 1.54 1xlsM1 LEU 749 HG -0.00 0.07 0.00 -0.04 1.64 1.67 1xlsM1 LEU 749 HD13 0.00 -0.04 -0.09 -0.04 0.93 0.76 1xlsM1 LEU 749 HD23 -0.01 -0.00 -0.00 -0.04 0.89 0.83 1xlsM1 ASP 750 H -0.07 0.33 -0.07 -0.55 8.40 8.04 1xlsM1 ASP 750 HA -0.05 0.22 0.89 -0.75 4.63 4.93 1xlsM1 ASP 750 HB2 -0.07 0.03 0.14 -0.04 2.71 2.77 1xlsM1 ASP 750 HB3 -0.07 -0.06 -0.18 -0.04 2.70 2.36 1xlsM1 LYS 751 H -0.24 0.23 0.06 -0.55 8.42 7.92 1xlsM1 LYS 751 HA -0.16 -0.14 0.38 -0.75 4.32 3.65 1xlsM1 LYS 751 HB2 -0.30 -0.03 0.05 -0.04 1.87 1.56 1xlsM1 LYS 751 HB3 -0.68 0.03 0.18 -0.04 1.79 1.27 1xlsM1 LYS 751 HG2 -0.51 -0.09 -0.05 -0.04 1.46 0.77 1xlsM1 LYS 751 HG3 -0.22 0.14 -0.13 -0.04 1.46 1.21 1xlsM1 LYS 751 HD2 -0.08 -0.08 -0.10 -0.04 1.69 1.38 1xlsM1 LYS 751 HD3 -0.11 0.03 -0.62 -0.04 1.68 0.94 1xlsM1 LYS 751 HE2 -0.03 -0.15 -0.00 -0.04 2.99 2.77 1xlsM1 LYS 751 HE3 -0.11 0.07 -0.05 -0.04 2.99 2.86 1xlsM1 ASP 752 H -0.07 -0.03 0.16 -0.55 8.40 7.91 1xlsM1 ASP 752 HA -0.04 0.12 0.62 -0.75 4.63 4.57 1xlsM1 ASP 752 HB2 -0.03 -0.03 0.13 -0.04 2.71 2.73 1xlsM1 ASP 752 HB3 -0.03 -0.03 0.05 -0.04 2.70 2.65 1xlsM1 ASP 753 H -0.03 0.14 0.20 -0.55 8.40 8.17 1xlsM1 ASP 753 HA -0.02 -0.05 0.66 -0.75 4.63 4.46 1xlsM1 ASP 753 HB2 -0.02 0.00 0.16 -0.04 2.71 2.82 1xlsM1 ASP 753 HB3 -0.01 -0.06 0.01 -0.04 2.70 2.60 1xlsM1 THR 754 H -0.01 -1.02 0.39 -0.55 8.28 7.09 1xlsM1 THR 754 HA -0.00 0.00 0.32 -0.75 4.39 3.95 1xlsM1 THR 754 HB -0.00 0.09 0.31 -0.04 4.32 4.67 1xlsM1 THR 754 HG23 -0.01 0.10 -0.64 -0.04 1.22 0.63 1xlsM1 LYS 755 H -0.01 -0.66 0.28 -0.55 8.42 7.47 1xlsM1 LYS 755 HA 0.01 0.06 0.40 -0.75 4.32 4.04 1xlsM1 LYS 755 HB2 0.01 0.12 0.15 -0.04 1.87 2.11 1xlsM1 LYS 755 HB3 0.03 -0.00 0.03 -0.04 1.79 1.80 1xlsM1 LYS 755 HG2 0.01 -0.01 -0.25 -0.04 1.46 1.17 1xlsM1 LYS 755 HG3 0.02 0.02 -0.04 -0.04 1.46 1.41 1xlsM1 LYS 755 HD2 0.00 -0.16 0.12 -0.04 1.69 1.61 1xlsM1 LYS 755 HD3 0.01 0.03 -0.01 -0.04 1.68 1.67 1xlsM1 LYS 755 HE2 0.02 0.05 0.01 -0.04 2.99 3.03 1xlsM1 LYS 755 HE3 0.03 -0.01 0.00 -0.04 2.99 2.97 1xlsM1 ASP 756 H 0.01 0.61 0.20 -0.55 8.40 8.67 1xlsM1 ASP 756 HA 0.02 0.17 0.53 -0.75 4.63 4.60 1xlsM1 ASP 756 HB2 0.01 -0.01 0.06 -0.04 2.71 2.73 1xlsM1 ASP 756 HB3 0.01 -0.02 0.04 -0.04 2.70 2.70