============================================================================= 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 2 0.900 58.814 26.135 115.137 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xdkG1 ASN 641 HA -0.15 -0.03 0.14 -0.75 4.76 3.97 1xdkG1 ASN 641 HB2 -0.30 0.03 0.07 -0.04 2.88 2.64 1xdkG1 ASN 641 HB3 -1.23 -0.08 0.16 -0.04 2.79 1.60 1xdkG1 ASN 641 HD21 -0.14 -0.00 -0.01 -0.04 7.03 6.84 1xdkG1 ASN 641 HD22 -0.15 0.03 0.01 -0.04 7.74 7.58 1xdkG1 HIS 642 H -1.32 0.06 0.07 -0.55 8.41 6.67 1xdkG1 HIS 642 HA 0.00 0.02 0.38 -0.75 4.63 4.28 1xdkG1 HIS 642 HB2 0.00 -0.07 0.02 -0.04 3.26 3.17 1xdkG1 HIS 642 HB3 0.00 -0.00 0.08 -0.04 3.20 3.23 1xdkG1 HIS 642 HD2 0.00 0.05 0.00 -0.04 6.97 6.97 1xdkG1 HIS 642 HE1 0.00 0.01 0.03 -0.04 7.75 7.75 1xdkG1 PRO 643 HA 0.03 0.17 0.51 -0.51 4.44 4.64 1xdkG1 PRO 643 HB2 0.02 -0.21 0.26 -0.04 2.28 2.31 1xdkG1 PRO 643 HB3 0.01 0.07 0.13 -0.04 2.02 2.19 1xdkG1 PRO 643 HG2 0.01 0.03 0.10 -0.04 2.03 2.13 1xdkG1 PRO 643 HG3 0.00 0.14 0.09 -0.04 2.03 2.22 1xdkG1 PRO 643 HD2 0.04 0.05 0.19 -0.04 3.68 3.93 1xdkG1 PRO 643 HD3 0.00 0.16 0.08 -0.04 3.65 3.86 1xdkG1 MET 644 H 0.03 0.16 0.10 -0.55 8.47 8.22 1xdkG1 MET 644 HA 0.01 0.00 0.34 -0.75 4.52 4.12 1xdkG1 MET 644 HB2 0.01 0.07 -0.07 -0.04 2.15 2.12 1xdkG1 MET 644 HB3 0.01 0.03 0.12 -0.04 2.03 2.15 1xdkG1 MET 644 HG2 0.03 -0.10 0.09 -0.04 2.63 2.61 1xdkG1 MET 644 HG3 0.02 0.02 -0.04 -0.04 2.56 2.52 1xdkG1 MET 644 HE3 0.01 0.01 -0.01 -0.04 2.10 2.07 1xdkG1 LEU 645 H 0.03 0.03 -0.41 -0.55 8.37 7.47 1xdkG1 LEU 645 HA 0.01 0.08 0.47 -0.75 4.35 4.15 1xdkG1 LEU 645 HB2 -0.01 -0.03 0.01 -0.04 1.64 1.56 1xdkG1 LEU 645 HB3 0.01 -0.03 0.01 -0.04 1.64 1.59 1xdkG1 LEU 645 HG 0.01 0.11 -0.53 -0.04 1.64 1.19 1xdkG1 LEU 645 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 1xdkG1 LEU 645 HD23 -0.06 -0.01 -0.06 -0.04 0.89 0.73 1xdkG1 MET 646 H 0.05 0.22 0.00 -0.55 8.47 8.20 1xdkG1 MET 646 HA 0.04 -0.03 0.36 -0.75 4.52 4.13 1xdkG1 MET 646 HB2 0.07 0.64 0.38 -0.04 2.15 3.20 1xdkG1 MET 646 HB3 0.03 -0.15 0.13 -0.04 2.03 2.00 1xdkG1 MET 646 HG2 0.07 -0.07 0.01 -0.04 2.63 2.60 1xdkG1 MET 646 HG3 0.03 0.10 -0.06 -0.04 2.56 2.58 1xdkG1 MET 646 HE3 0.01 -0.02 -0.06 -0.04 2.10 1.99 1xdkG1 ASN 647 H 0.02 0.48 -0.17 -0.55 8.53 8.32 1xdkG1 ASN 647 HA 0.01 0.02 0.33 -0.75 4.76 4.37 1xdkG1 ASN 647 HB2 0.01 -0.01 -0.01 -0.04 2.88 2.83 1xdkG1 ASN 647 HB3 0.01 -0.03 0.00 -0.04 2.79 2.73 1xdkG1 ASN 647 HD21 0.00 -0.01 -0.03 -0.04 7.03 6.95 1xdkG1 ASN 647 HD22 0.01 0.00 -0.02 -0.04 7.74 7.69 1xdkG1 LEU 648 H 0.01 0.10 0.02 -0.55 8.37 7.95 1xdkG1 LEU 648 HA 0.00 -0.09 0.30 -0.75 4.35 3.80 1xdkG1 LEU 648 HB2 0.01 0.23 0.23 -0.04 1.64 2.07 1xdkG1 LEU 648 HB3 0.00 0.00 0.07 -0.04 1.64 1.68 1xdkG1 LEU 648 HG 0.00 -0.08 0.04 -0.04 1.64 1.56 1xdkG1 LEU 648 HD13 0.00 -0.03 -0.03 -0.04 0.93 0.82 1xdkG1 LEU 648 HD23 0.00 0.01 -0.16 -0.04 0.89 0.69 1xdkG1 LEU 649 H 0.01 0.40 -0.35 -0.55 8.37 7.89 1xdkG1 LEU 649 HA 0.00 -0.12 0.40 -0.75 4.35 3.88 1xdkG1 LEU 649 HB2 0.01 0.42 0.24 -0.04 1.64 2.27 1xdkG1 LEU 649 HB3 0.01 -0.09 0.05 -0.04 1.64 1.56 1xdkG1 LEU 649 HG 0.00 -0.06 0.06 -0.04 1.64 1.60 1xdkG1 LEU 649 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 1xdkG1 LEU 649 HD23 0.00 -0.04 0.03 -0.04 0.89 0.84 1xdkG1 LYS 650 H 0.01 0.57 0.03 -0.55 8.42 8.48 1xdkG1 LYS 650 HA 0.00 -0.06 0.35 -0.75 4.32 3.86 1xdkG1 LYS 650 HB2 0.00 -0.16 0.01 -0.04 1.87 1.68 1xdkG1 LYS 650 HB3 0.00 -0.08 -0.02 -0.04 1.79 1.65 1xdkG1 LYS 650 HG2 0.01 -0.05 0.08 -0.04 1.46 1.45 1xdkG1 LYS 650 HG3 0.01 0.39 0.22 -0.04 1.46 2.03 1xdkG1 LYS 650 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 1xdkG1 LYS 650 HD3 0.01 -0.08 -0.01 -0.04 1.68 1.55 1xdkG1 LYS 650 HE2 0.00 -0.03 -0.04 -0.04 2.99 2.89 1xdkG1 LYS 650 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 1xdkG1 ASP 651 H 0.00 0.01 -0.13 -0.55 8.40 7.73 1xdkG1 ASP 651 HA 0.00 0.01 0.13 -0.75 4.63 4.02 1xdkG1 ASP 651 HB2 0.00 0.08 0.00 -0.04 2.71 2.76 1xdkG1 ASP 651 HB3 0.00 -0.03 0.04 -0.04 2.70 2.68