1H NMR Chemical Shift Calculation of .ALPHA.-CH and NH Protons in Basic Pancreatic Trypsin Inhibitor.

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  • ASAKURA Tetsuo
    Department of Biotechnology, Tokyo University of Agriculture and Technology
  • DEMURA Makoto
    Department of Biotechnology, Tokyo University of Agriculture and Technology
  • NAKAMURA Eiji
    Department of Biotechnology, Tokyo University of Agriculture and Technology
  • ANDO Isao
    Department of Polymer Chemistry, Tokyo Institute of Technology

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Other Title
  • Ｂａｓｉｃ　Ｐａｎｃｒｅａｔｉｃ　Ｔｒｙｐｓｉｎ　Ｉｎｈｉｂｉｔｏｒのα‐ＣＨ及びＮＨ　｀１´Ｈ　ＮＭＲ化学シフトの理論的計算
  • Basic Pancreatic Trypsin Inhibitor ノ アル

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Abstract

1H NMR chemical shifts of α-CH and NH protons in Basic Pancreatic Trypsin Inhibitor (BPTI) were calculated theoretically on the basis of the atomic coordinates obtained from X-ray diffraction. The α-CH chemical shifts were calculated with ring current effects and magnetic anisotropy effects of C=O bonds. By adding the diamagnetic term to these two effects, the NH chemical shifts were calculated. The agreement between observed and calculated chemical shifts for α-CH and NH protons of BPTI was good, although the difference between calculated and observed values for the NH proton was larger than that for the α-CH proton. The presence of a hydrogen bond involving the NH proton of Lys-46 was proposed in solution in contrast to the case of crystalline states on the basis of the chemical shift calculation, which was supported experimentally from solution NMR.

Journal

  • KOBUNSHI RONBUNSHU

    KOBUNSHI RONBUNSHU 49 (4), 281-287, 1992

    The Society of Polymer Science, Japan

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