caa a22 4500 445325682 CHVBK 20180317142719.0 cr unu---uuuuu 170323e20110501xx s 000 0 eng 10.1007/s10858-011-9504-6 doi (NATIONALLICENCE)springer-10.1007/s10858-011-9504-6 Johnson Eric Department of Chemistry and Physical Sciences, College of Mount St. Joseph, 45233, Cincinnati, OH, USA aut NMR order parameters calculated in an expanding reference frame: identifying sites of short- and long-range motion [Elektronische Daten] [Eric Johnson] NMR order parameters are calculated from molecular dynamics computer simulations of ubiquitin and the apo (Ca2+-free) state of calbindin D9k. Calculations are performed in an expanding reference frame so as to discriminate between the effects of short- and long-range motions. This approach reveals that the dominant contributions to the order parameters are short-range. Longer-range contributions are limited to specific sites, many of which have been recognized in previous studies of correlated motions. These sites are identified on the basis of an effective reorientational number, n eff. Not only does this parameter identify sites of short- and long-range motion, it also provides a way of evaluating the separability condition that is key to the Lipari-Szabo model-free method. When analyzed in conjunction with the Prompers-Brüschweiler separability index, the n eff values indicate that longer-range motions play a more prominent role in apo calbindin than they do in ubiquitin. Springer Science+Business Media B.V., 2011 Protein dynamics nationallicence NMR order parameter nationallicence Molecular dynamics simulation nationallicence Ubiquitin nationallicence Calbindin D9k nationallicence Journal of Biomolecular NMR Springer Netherlands 50/1(2011-05-01), 59-70 0925-2738 50:1<59 2011 50 10858 https://doi.org/10.1007/s10858-011-9504-6 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10858-011-9504-6 text/html Onlinezugriff via DOI NATIONALLICENCE 100 1- Johnson Eric Department of Chemistry and Physical Sciences, College of Mount St. Joseph, 45233, Cincinnati, OH, USA aut NATIONALLICENCE 773 0- Journal of Biomolecular NMR Springer Netherlands 50/1(2011-05-01), 59-70 0925-2738 50:1<59 2011 50 10858 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer