H-1-NMR CHEMICAL-SHIFT CALCULATION OF ALPHA-CH AND NH PROTONS IN BASIC PANCREATIC TRYPSIN-INHIBITOR

被引：2

作者：

ASAKURA, T ^{[1
]}

DEMURA, M ^{[1
]}

NAKAMURA, E ^{[1
]}

ANDO, I ^{[1
]}

机构：

[1] TOKYO INST TECHNOL,DEPT POLYMER CHEM,MEGURO KU,TOKYO 152,JAPAN

来源：

KOBUNSHI RONBUNSHU | 1992年 / 49卷 / 04期

关键词：

BASIC PANCREATIC TRYPSIN INHIBITOR; N-ACETYL-L-ALANINE METHYLAMIDE; H-1 NMR CHEMICAL SHIFT CALCULATION; RING CURRENT EFFECT; MAGNETIC ANISOTROPY EFFECT OF CARBONYL GROUP; DIAMAGNETIC TERM;

D O I：

10.1295/koron.49.281

中图分类号：

O63 [高分子化学（高聚物）];

学科分类号：

070305 ; 080501 ; 081704 ;

摘要：

H-1 NMR chemical shifts of alpha-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 alpha-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 alpha-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 alpha-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.

引用

页码：281 / 287

页数：7

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