BMRB: 4347

1H Chemical Shift Assignments and Interproton 3JHNHA Coupling Constants of Alpha2-D, a Nativelike de Novo Designed Four Helix Bundle

Authors

Hill, R.BLAKE., DeGrado, W.F.

Assembly

Alpha2D

Entity

1. Alpha2D (polymer), 37 monomers, 4271.892 × 2 Da Detail

XGEVEELEKK FKELWKGPRR GEIEELHKKF HELIKGX

Total weight

8543.784 Da

Max. entity weight

4271.892 Da

Exptl. method

NMR

Refine. method

SIMULATED ANNEALING FOR 48 PS AT 2000K FOLLOWED BY A SLOW COOL TO 50K

Data set

assigned_chemical_shifts, coupling_constants

Chem. Shift Complete

Sequence coverage: 94.6 %, Completeness: 96.0 %, Completeness (bb): 97.3 % Detail

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Polymer type: polypeptide(L)

	Total	1H
All	96.0 % (238 of 248)	96.0 % (238 of 248)
Backbone	97.3 % (71 of 73)	97.3 % (71 of 73)
Sidechain	95.4 % (167 of 175)	95.4 % (167 of 175)
Aromatic	100.0 % (20 of 20)	100.0 % (20 of 20)
Methyl	100.0 % (14 of 14)	100.0 % (14 of 14)

1. Alpha2D

XGEVEELEKK FKELWKGPRR GEIEELHKKF HELIKGX

Show sample condition

Sample

Temperature 298 (±1) K, pH 7.3 (±0.1)

#	Name	Isotope labeling	Type	Concentration
1	Alpha2D			2.0 mM
2	Tris	[U-2H]		50 mM
3	H2O			90 %
4	D2O			10 %

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Calculated from 16 models in PDB: 1QP6, Strand ID: A, B Detail

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Coupling constant

27 J values in 1 lists
Temperature 298 (±1) K, pH 7.3 (±0.1) Detail

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Temperature 298 (±1) K, pH 7.3 (±0.1)

List #1 coupling_constant, Details 3JHNHA coupling constants were measured at two transforms, one phased in pure absorption and the other in pure dispersion, of the DQF-COSY spectrum. From these values the real coupling constants were calculated according to Kim, Y. and Prestegard, J.H. (1989) J. Magn. Reson. 84, 9-13

Release date

2008-07-16

Citation

Solution Structure of Alpha2D, a Nativelike de Novo Designed Protein
Hill, R.BLAKE., DeGrado, W.F.
J. Am. Chem. Soc. (1998), 120, 1138-1145, DOI:

Related entities 1. Alpha2D, : 1 : 7 entities Detail

Experiments performed 6 experiments Detail