============================================================================= 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 7 0.840 42.005 14.337 17.998 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2q7lB1 ASN 742 H 0.01 0.15 0.05 -0.55 8.53 8.20 2q7lB1 ASN 742 HA 0.01 0.13 0.69 -0.75 4.76 4.83 2q7lB1 ASN 742 HB2 0.01 0.11 0.13 -0.04 2.88 3.08 2q7lB1 ASN 742 HB3 0.02 -0.02 0.21 -0.04 2.79 2.96 2q7lB1 ASN 742 HD21 0.01 0.03 0.02 -0.04 7.03 7.05 2q7lB1 ASN 742 HD22 0.01 0.08 0.04 -0.04 7.74 7.82 2q7lB1 ALA 743 H 0.01 0.35 0.20 -0.55 8.40 8.41 2q7lB1 ALA 743 HA 0.03 0.07 0.22 -0.75 4.34 3.91 2q7lB1 ALA 743 HB3 0.01 0.04 0.09 -0.04 1.41 1.50 2q7lB1 LEU 744 H 0.02 0.10 -0.12 -0.55 8.37 7.82 2q7lB1 LEU 744 HA 0.06 0.11 0.41 -0.75 4.35 4.18 2q7lB1 LEU 745 H 0.04 0.07 -0.18 -0.55 8.37 7.76 2q7lB1 LEU 745 HA 0.04 0.09 0.47 -0.75 4.35 4.19 2q7lB1 LEU 745 HB2 0.02 -0.03 0.10 -0.04 1.64 1.69 2q7lB1 LEU 745 HB3 0.02 0.06 0.12 -0.04 1.64 1.80 2q7lB1 LEU 745 HG 0.01 0.02 -0.16 -0.04 1.64 1.48 2q7lB1 LEU 745 HD13 0.01 0.00 0.04 -0.04 0.93 0.94 2q7lB1 LEU 745 HD23 0.01 0.00 0.00 -0.04 0.89 0.86 2q7lB1 ARG 746 H 0.04 0.60 -0.08 -0.55 8.46 8.47 2q7lB1 ARG 746 HA 0.02 0.03 0.42 -0.75 4.34 4.06 2q7lB1 ARG 746 HB2 0.03 -0.02 0.02 -0.04 1.90 1.89 2q7lB1 ARG 746 HB3 0.05 0.07 0.04 -0.04 1.80 1.92 2q7lB1 ARG 746 HG2 0.03 -0.00 -0.06 -0.04 1.67 1.59 2q7lB1 ARG 746 HG3 0.04 0.01 -0.19 -0.04 1.67 1.49 2q7lB1 ARG 746 HD2 0.01 -0.03 0.08 -0.04 3.22 3.23 2q7lB1 ARG 746 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.18 2q7lB1 TYR 747 H 0.16 0.47 -0.24 -0.55 8.29 8.13 2q7lB1 TYR 747 HA 0.00 0.01 0.43 -0.75 4.56 4.25 2q7lB1 TYR 747 HB2 0.00 0.01 0.12 -0.04 3.06 3.15 2q7lB1 TYR 747 HB3 0.00 0.17 0.18 -0.04 2.98 3.29 2q7lB1 TYR 747 HD2 0.00 0.02 -0.03 -0.04 7.15 7.09 2q7lB1 TYR 747 HE2 0.00 -0.01 -0.04 -0.04 6.85 6.76 2q7lB1 LEU 748 H 0.08 0.38 -0.14 -0.55 8.37 8.14 2q7lB1 LEU 748 HA -0.18 0.01 0.46 -0.75 4.35 3.88 2q7lB1 LEU 748 HB2 0.01 0.12 0.18 -0.04 1.64 1.90 2q7lB1 LEU 748 HB3 -0.02 -0.01 0.03 -0.04 1.64 1.59 2q7lB1 LEU 748 HG 0.10 0.15 0.10 -0.04 1.64 1.95 2q7lB1 LEU 748 HD13 0.03 -0.03 -0.00 -0.04 0.93 0.88 2q7lB1 LEU 748 HD23 0.04 -0.02 0.00 -0.04 0.89 0.87 2q7lB1 LEU 749 H -0.02 0.38 -0.20 -0.55 8.37 7.99 2q7lB1 LEU 749 HA -0.04 0.04 0.44 -0.75 4.35 4.04 2q7lB1 LEU 749 HB2 -0.01 -0.01 0.11 -0.04 1.64 1.68 2q7lB1 LEU 749 HB3 -0.01 0.06 0.15 -0.04 1.64 1.80 2q7lB1 LEU 749 HG -0.02 0.03 -0.09 -0.04 1.64 1.52 2q7lB1 LEU 749 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.90 2q7lB1 LEU 749 HD23 -0.00 -0.03 -0.02 -0.04 0.89 0.80 2q7lB1 ASP 750 H -0.06 0.61 -0.03 -0.55 8.40 8.37 2q7lB1 ASP 750 HA -0.04 0.01 0.47 -0.75 4.63 4.32 2q7lB1 ASP 750 HB2 -0.05 0.07 0.12 -0.04 2.71 2.80 2q7lB1 ASP 750 HB3 -0.03 -0.10 0.01 -0.04 2.70 2.55 2q7lB1 LYS 751 H -0.22 0.32 -0.43 -0.55 8.42 7.54 2q7lB1 LYS 751 HA -0.19 -0.09 0.42 -0.75 4.32 3.71 2q7lB1 LYS 751 HB2 -0.74 -0.03 0.05 -0.04 1.87 1.10 2q7lB1 LYS 751 HB3 -0.35 0.14 0.16 -0.04 1.79 1.70 2q7lB1 LYS 751 HG2 -0.14 0.01 -0.49 -0.04 1.46 0.80 2q7lB1 LYS 751 HG3 -0.17 -0.12 -0.07 -0.04 1.46 1.05 2q7lB1 ASP 752 H -0.07 0.03 0.18 -0.55 8.40 7.98 2q7lB1 ASP 752 HA -0.05 0.18 0.50 -0.75 4.63 4.51 2q7lB1 ASP 752 HB2 -0.03 -0.11 0.17 -0.04 2.71 2.70 2q7lB1 ASP 752 HB3 -0.03 0.04 0.02 -0.04 2.70 2.69 2q7lB1 ASP 753 H -0.04 -0.00 -0.01 -0.55 8.40 7.80 2q7lB1 ASP 753 HA -0.02 -0.00 0.17 -0.75 4.63 4.03