============================================================================= 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. HIS 1 0.900 21.543 2.998 113.288 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xdkH1 HIS 642 HA 0.00 -0.07 0.15 -0.75 4.63 3.96 1xdkH1 HIS 642 HB2 0.00 0.04 0.08 -0.04 3.26 3.35 1xdkH1 HIS 642 HB3 0.00 -0.11 0.05 -0.04 3.20 3.09 1xdkH1 HIS 642 HD2 0.00 0.02 0.01 -0.04 6.97 6.96 1xdkH1 HIS 642 HE1 0.00 0.01 0.01 -0.04 7.75 7.73 1xdkH1 PRO 643 HA 0.03 0.11 0.39 -0.51 4.44 4.46 1xdkH1 PRO 643 HB2 0.03 -0.18 0.20 -0.04 2.28 2.28 1xdkH1 PRO 643 HB3 0.02 0.07 0.10 -0.04 2.02 2.16 1xdkH1 PRO 643 HG2 0.02 0.03 0.10 -0.04 2.03 2.14 1xdkH1 PRO 643 HG3 0.01 0.09 0.09 -0.04 2.03 2.18 1xdkH1 PRO 643 HD2 0.07 -0.01 0.15 -0.04 3.68 3.84 1xdkH1 PRO 643 HD3 0.03 0.36 0.18 -0.04 3.65 4.18 1xdkH1 MET 644 H 0.03 0.15 0.04 -0.55 8.47 8.15 1xdkH1 MET 644 HA 0.01 0.08 0.37 -0.75 4.52 4.22 1xdkH1 MET 644 HB2 0.02 -0.05 0.13 -0.04 2.15 2.20 1xdkH1 MET 644 HB3 0.01 0.06 -0.00 -0.04 2.03 2.06 1xdkH1 MET 644 HG2 0.01 0.04 0.05 -0.04 2.63 2.69 1xdkH1 MET 644 HG3 0.02 -0.04 0.11 -0.04 2.56 2.61 1xdkH1 MET 644 HE3 0.02 0.00 0.04 -0.04 2.10 2.12 1xdkH1 LEU 645 H 0.02 0.11 -0.14 -0.55 8.37 7.81 1xdkH1 LEU 645 HA -0.02 0.02 0.33 -0.75 4.35 3.93 1xdkH1 LEU 645 HB2 -0.04 -0.03 0.01 -0.04 1.64 1.54 1xdkH1 LEU 645 HB3 -0.06 0.09 -0.10 -0.04 1.64 1.53 1xdkH1 LEU 645 HG -0.05 -0.04 0.04 -0.04 1.64 1.54 1xdkH1 LEU 645 HD13 -0.21 0.01 0.00 -0.04 0.93 0.69 1xdkH1 LEU 645 HD23 -0.07 0.01 0.00 -0.04 0.89 0.79 1xdkH1 MET 646 H 0.04 0.34 -0.51 -0.55 8.47 7.79 1xdkH1 MET 646 HA 0.02 -0.03 0.37 -0.75 4.52 4.12 1xdkH1 MET 646 HB2 0.05 0.53 0.30 -0.04 2.15 2.98 1xdkH1 MET 646 HB3 0.02 0.05 0.16 -0.04 2.03 2.22 1xdkH1 MET 646 HG2 0.02 -0.05 0.01 -0.04 2.63 2.58 1xdkH1 MET 646 HG3 0.02 -0.06 0.01 -0.04 2.56 2.49 1xdkH1 MET 646 HE3 0.07 0.01 -0.02 -0.04 2.10 2.12 1xdkH1 ASN 647 H 0.01 0.50 -0.01 -0.55 8.53 8.49 1xdkH1 ASN 647 HA 0.01 0.03 0.57 -0.75 4.76 4.62 1xdkH1 ASN 647 HB2 0.01 0.09 0.16 -0.04 2.88 3.10 1xdkH1 ASN 647 HB3 0.00 -0.06 0.01 -0.04 2.79 2.70 1xdkH1 ASN 647 HD21 0.01 -0.02 -0.01 -0.04 7.03 6.96 1xdkH1 ASN 647 HD22 0.01 -0.02 -0.00 -0.04 7.74 7.68 1xdkH1 LEU 648 H 0.00 0.44 -0.11 -0.55 8.37 8.15 1xdkH1 LEU 648 HA -0.00 0.03 0.45 -0.75 4.35 4.08 1xdkH1 LEU 648 HB2 -0.01 0.10 0.15 -0.04 1.64 1.83 1xdkH1 LEU 648 HB3 -0.01 -0.02 0.01 -0.04 1.64 1.58 1xdkH1 LEU 648 HG -0.00 0.13 -0.13 -0.04 1.64 1.60 1xdkH1 LEU 648 HD13 -0.01 -0.04 -0.14 -0.04 0.93 0.69 1xdkH1 LEU 648 HD23 -0.00 -0.00 -0.04 -0.04 0.89 0.81 1xdkH1 LEU 649 H -0.00 0.50 -0.09 -0.55 8.37 8.23 1xdkH1 LEU 649 HA -0.00 0.09 0.53 -0.75 4.35 4.21 1xdkH1 LEU 649 HB2 -0.00 0.08 0.03 -0.04 1.64 1.70 1xdkH1 LEU 649 HB3 -0.00 -0.03 0.12 -0.04 1.64 1.68 1xdkH1 LEU 649 HG -0.01 -0.02 -0.02 -0.04 1.64 1.54 1xdkH1 LEU 649 HD13 -0.02 -0.04 0.00 -0.04 0.93 0.83 1xdkH1 LEU 649 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.81 1xdkH1 LYS 650 H 0.00 0.05 -0.83 -0.55 8.42 7.09 1xdkH1 LYS 650 HA 0.00 0.01 0.42 -0.75 4.32 4.00 1xdkH1 LYS 650 HB2 0.00 0.15 0.27 -0.04 1.87 2.25 1xdkH1 LYS 650 HB3 0.00 0.27 0.32 -0.04 1.79 2.34 1xdkH1 LYS 650 HG2 0.00 -0.01 -0.15 -0.04 1.46 1.26 1xdkH1 LYS 650 HG3 0.00 -0.03 0.02 -0.04 1.46 1.41 1xdkH1 LYS 650 HD2 0.00 -0.06 0.06 -0.04 1.69 1.65 1xdkH1 LYS 650 HD3 0.00 -0.05 -0.00 -0.04 1.68 1.60 1xdkH1 LYS 650 HE2 0.00 -0.03 0.03 -0.04 2.99 2.95 1xdkH1 LYS 650 HE3 0.00 0.05 0.18 -0.04 2.99 3.18 1xdkH1 ASP 651 H 0.00 0.22 0.01 -0.55 8.40 8.08 1xdkH1 ASP 651 HA 0.00 0.03 0.17 -0.75 4.63 4.07 1xdkH1 ASP 651 HB2 0.00 -0.01 0.06 -0.04 2.71 2.71 1xdkH1 ASP 651 HB3 0.00 -0.04 0.07 -0.04 2.70 2.70