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The chemical shifts of C(alpha)H protons have been calculated for 9 proteins, based on coordinates taken from high-resolution crystal structures. Chemical shifts were calculated using ring-current shifts, shifts arising from magnetic anisotropies of bonds, and shifts arising from the polarizing effect of polar atoms on the C(alpha)H bond. The parameters used were refined iteratively to give the best fit to (experimental-random coil) shifts over the set of 9 proteins. A further small correction was made to the averaged Gly C(alpha)H shift. The calculated shifts match observed shifts with correlation coefficients varying between 0.45 and 0.86, with a standard deviation of about 0.3 ppm. The differences between calculated and observed shifts have been studied in detail, including an analysis of different crystal structures of the same protein, and indicate that most of the differences can be accounted for by small differences between the structure in solution and in the crystal. Calculations using NMR-derived structures give a poor fit. The calculations reproduce the experimentally observed differences between chemical shifts for C(alpha)H in alpha-helix and beta-sheet. Most of the differentiation in secondary-structure-dependent shifts arises from electric field effects, although magnetic anisotropy also makes a large contribution to the net shift. Applications of the calculations to assignment (including stereospecific assignment) and structure determination are discussed.

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P-type doping of GaN by pulsed sputtering deposition (PSD) at a low growth temperature of 480 °C and dramatic reduction in the growth process temperature for InGaN-based light-emitting diodes (LEDs) were achieved. Mg-doped GaN layers grown on semi-insulating GaN at 480 °C exhibited clear p-type conductivity with a hole concentration and mobility of 3.0 × 1017 cm−3 and 3.1 cm2 V−1 s−1, respectively. GaN/In0.33Ga0.67N/GaN LEDs fabricated at 480 °C showed clear rectifying characteristics and a bright electroluminescence emission near 640 nm. These results indicate that this low temperature PSD growth technique is quite promising for the production of nitride-based light-emitting devices on large-area glass substrates.

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