============================================================================= 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 6 0.840 8.480 -12.313 -23.487 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gwrD1 ASN 742 HA 0.00 -0.03 0.18 -0.75 4.76 4.16 1gwrD1 ASN 742 HB2 -0.01 0.05 0.08 -0.04 2.88 2.96 1gwrD1 ASN 742 HB3 -0.00 -0.10 0.13 -0.04 2.79 2.77 1gwrD1 ASN 742 HD21 -0.00 0.03 0.02 -0.04 7.03 7.04 1gwrD1 ASN 742 HD22 -0.01 0.02 0.02 -0.04 7.74 7.73 1gwrD1 ALA 743 H 0.01 0.21 0.09 -0.55 8.40 8.17 1gwrD1 ALA 743 HA -0.07 0.07 0.39 -0.75 4.34 3.98 1gwrD1 ALA 743 HB3 0.10 0.01 0.10 -0.04 1.41 1.59 1gwrD1 LEU 744 H 0.07 0.11 -0.09 -0.55 8.37 7.91 1gwrD1 LEU 744 HA 0.17 0.08 0.45 -0.75 4.35 4.29 1gwrD1 LEU 744 HB2 0.06 0.02 0.10 -0.04 1.64 1.77 1gwrD1 LEU 744 HB3 0.04 -0.03 0.09 -0.04 1.64 1.70 1gwrD1 LEU 744 HG 0.04 0.03 -0.16 -0.04 1.64 1.51 1gwrD1 LEU 744 HD13 0.04 0.01 0.02 -0.04 0.93 0.95 1gwrD1 LEU 744 HD23 0.02 0.01 -0.01 -0.04 0.89 0.87 1gwrD1 LEU 745 H 0.03 0.09 -0.19 -0.55 8.37 7.75 1gwrD1 LEU 745 HA 0.03 0.04 0.38 -0.75 4.35 4.04 1gwrD1 LEU 745 HB2 0.00 0.08 0.14 -0.04 1.64 1.82 1gwrD1 LEU 745 HB3 -0.00 0.04 -0.12 -0.04 1.64 1.52 1gwrD1 LEU 745 HG 0.01 -0.06 0.03 -0.04 1.64 1.58 1gwrD1 LEU 745 HD13 0.00 0.00 0.01 -0.04 0.93 0.90 1gwrD1 LEU 745 HD23 0.01 0.01 0.00 -0.04 0.89 0.86 1gwrD1 ARG 746 H -0.03 0.64 -0.07 -0.55 8.46 8.45 1gwrD1 ARG 746 HA -0.05 0.01 0.40 -0.75 4.34 3.94 1gwrD1 ARG 746 HB2 -0.21 0.06 0.08 -0.04 1.90 1.79 1gwrD1 ARG 746 HB3 -0.16 -0.04 0.03 -0.04 1.80 1.59 1gwrD1 ARG 746 HG2 -0.06 -0.04 -0.01 -0.04 1.67 1.52 1gwrD1 ARG 746 HG3 -0.05 0.15 0.03 -0.04 1.67 1.77 1gwrD1 ARG 746 HD2 -0.06 0.02 -0.32 -0.04 3.22 2.82 1gwrD1 ARG 746 HD3 -0.10 -0.04 -0.09 -0.04 3.22 2.94 1gwrD1 TYR 747 H 0.02 0.60 -0.10 -0.55 8.29 8.27 1gwrD1 TYR 747 HA 0.00 0.01 0.48 -0.75 4.56 4.30 1gwrD1 TYR 747 HB2 0.00 0.06 0.14 -0.04 3.06 3.22 1gwrD1 TYR 747 HB3 0.00 -0.03 0.04 -0.04 2.98 2.95 1gwrD1 TYR 747 HD2 0.00 0.01 -0.06 -0.04 7.15 7.07 1gwrD1 TYR 747 HE2 0.00 -0.04 -0.02 -0.04 6.85 6.75 1gwrD1 LEU 748 H 0.09 0.60 -0.06 -0.55 8.37 8.45 1gwrD1 LEU 748 HA 0.06 -0.01 0.37 -0.75 4.35 4.01 1gwrD1 LEU 748 HB2 0.04 0.03 0.16 -0.04 1.64 1.82 1gwrD1 LEU 748 HB3 0.03 -0.05 0.05 -0.04 1.64 1.63 1gwrD1 LEU 748 HG 0.06 0.04 0.04 -0.04 1.64 1.73 1gwrD1 LEU 748 HD13 0.03 -0.04 -0.08 -0.04 0.93 0.79 1gwrD1 LEU 748 HD23 0.03 -0.01 0.01 -0.04 0.89 0.87 1gwrD1 LEU 749 H 0.02 0.40 -0.34 -0.55 8.37 7.91 1gwrD1 LEU 749 HA 0.01 0.06 0.68 -0.75 4.35 4.35 1gwrD1 LEU 749 HB2 -0.01 0.04 0.10 -0.04 1.64 1.73 1gwrD1 LEU 749 HB3 -0.00 -0.05 0.01 -0.04 1.64 1.56 1gwrD1 LEU 749 HG 0.01 -0.01 -0.08 -0.04 1.64 1.52 1gwrD1 LEU 749 HD13 -0.01 -0.03 -0.09 -0.04 0.93 0.77 1gwrD1 LEU 749 HD23 0.00 -0.01 0.01 -0.04 0.89 0.86 1gwrD1 ASP 750 H 0.02 0.51 -0.07 -0.55 8.40 8.31 1gwrD1 ASP 750 HA 0.01 -0.02 0.17 -0.75 4.63 4.04 1gwrD1 ASP 750 HB2 0.08 0.13 0.22 -0.04 2.71 3.10 1gwrD1 ASP 750 HB3 0.06 -0.08 0.09 -0.04 2.70 2.73