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Entry ID	Data summary	Entry Title	Citation Title	Authors
31023	Chemical Shifts: 1 set Spectral_peak_list: 1 set	Solution NMR structure of 8-residue Rosetta-designed cyclic peptide D8.21 in CDCl3 with cis/trans switching (TC conformation, 53%)	Accurate de novo design of membrane-traversing macrocycles	A K Bera, A Lauko, C Glynn, D Baker, D Craik, G Bhardwaj, G G Alpkilic, G T Montelione, J O'Connor, J Palmer, J Rodriguez, L L Dong, L Stewart, M Bick, M Di Piazza, P Hosseinzadeh, R Choi, R Griffin, R Tejero, S Rettie, T A Ramelot, T W Craven, V K Mulligan, W van Voorhis, X Li, Y H Huang
31022	Chemical Shifts: 1 set Spectral_peak_list: 2 sets	Solution NMR structure of 8-residue Rosetta-designed cyclic peptide D8.21 in 50% d6-DMSO and 50% water with cis/trans switching (CC conformation, 50%)	Accurate de novo design of membrane-traversing macrocycles	A K Bera, A Lauko, C Glynn, D Baker, D Craik, G Bhardwaj, G G Alpkilic, G T Montelione, J O'Connor, J Palmer, J Rodriguez, L L Dong, L Stewart, M Bick, M Di Piazza, P Hosseinzadeh, R Choi, R Griffin, R Tejero, S Rettie, T A Ramelot, T W Craven, V K Mulligan, W van Voorhis, X Li, Y H Huang
31021	Chemical Shifts: 1 set Spectral_peak_list: 1 set	Solution NMR structure of 8-residue Rosetta-designed cyclic peptide D8.31 in d6-DMSO with cis/trans switching (B-CT conformation)	Accurate de novo design of membrane-traversing macrocycles	A K Bera, A Lauko, C Glynn, D Baker, D Craik, G Bhardwaj, G G Alpkilic, G T Montelione, J O'Connor, J Palmer, J Rodriguez, L L Dong, L Stewart, M Bick, M Di Piazza, P Hosseinzadeh, R Choi, R Griffin, R Tejero, S Rettie, T A Ramelot, T W Craven, V K Mulligan, W van Voorhis, X Li, Y H Huang
31019	Chemical Shifts: 1 set Spectral_peak_list: 1 set	Solution NMR structure of 9-residue Rosetta-designed cyclic peptide D9.16 in CDCl3 with cis/trans switching (B-TC conformation)	Accurate de novo design of membrane-traversing macrocycles	A K Bera, A Lauko, C Glynn, D Baker, D Craik, G Bhardwaj, G G Alpkilic, G T Montelione, J O'Connor, J Palmer, J Rodriguez, L L Dong, L Stewart, M Bick, M Di Piazza, P Hosseinzadeh, R Choi, R Griffin, R Tejero, S Rettie, T A Ramelot, T W Craven, V K Mulligan, W van Voorhis, X Li, Y H Huang
31000	Chemical Shifts: 1 set Spectral_peak_list: 2 sets	Solution NMR structure of 8-residue Rosetta-designed cyclic peptide D8.21 in 50% d6-DMSO and 50% water with cis/trans switching	Accurate de novo design of membrane-traversing macrocycles	A K Bera, A Lauko, C Glynn, D Baker, D Craik, G Bhardwaj, G G Alpkilic, G T Montelione, J O'Connor, J Palmer, J Rodriguez, L L Dong, L Stewart, M Bick, M Di Piazza, P Hosseinzadeh, R Choi, R Griffin, R Tejero, S Rettie, T A Ramelot, T W Craven, V K Mulligan, W van Voorhis, X Li, Y H Huang
30999	Chemical Shifts: 1 set Spectral_peak_list: 1 set	Solution NMR structure of 8-residue Rosetta-designed cyclic peptide D8.21 in d6-DMSO with cis/trans switching	Accurate de novo design of membrane-traversing macrocycles	A K Bera, A Lauko, C Glynn, D Baker, D Craik, G Bhardwaj, G G Alpkilic, G T Montelione, J O'Connor, J Palmer, J Rodriguez, L L Dong, L Stewart, M Bick, M Di Piazza, P Hosseinzadeh, R Choi, R Griffin, R Tejero, S Rettie, T A Ramelot, T W Craven, V K Mulligan, W van Voorhis, X Li, Y H Huang
30997	Chemical Shifts: 1 set Spectral_peak_list: 1 set	Solution NMR structure of 9-residue Rosetta-designed cyclic peptide D9.16 in d6-DMSO with cis/trans switching	Accurate de novo design of membrane-traversing macrocycles	A K Bera, A Lauko, C Glynn, D Baker, D Craik, G Bhardwaj, G G Alpkilic, G T Montelione, J O'Connor, J Palmer, J Rodriguez, L L Dong, L Stewart, M Bick, M Di Piazza, P Hosseinzadeh, R Choi, R Griffin, R Tejero, S Rettie, T A Ramelot, T W Craven, V K Mulligan, W van Voorhis, X Li, Y H Huang
30998	Chemical Shifts: 1 set Spectral_peak_list: 1 set	Solution NMR structure of 8-residue Rosetta-designed cyclic peptide D8.31 in d6-DMSO with cis/trans switching	Accurate de novo design of membrane-traversing macrocycles	A K Bera, A Lauko, C Glynn, D Baker, D Craik, G Bhardwaj, G G Alpkilic, G T Montelione, J O'Connor, J Palmer, J Rodriguez, L L Dong, L Stewart, M Bick, M Di Piazza, P Hosseinzadeh, R Choi, R Griffin, R Tejero, S Rettie, T A Ramelot, T W Craven, V K Mulligan, W van Voorhis, X Li, Y H Huang
31003	Chemical Shifts: 1 set Spectral_peak_list: 1 set	Solution NMR structure of 8-residue Rosetta-designed cyclic peptide D8.21 in CDCl3 with cis/trans switching	Accurate de novo design of membrane-traversing macrocycles	A K Bera, A Lauko, C Glynn, D Baker, D Craik, G Bhardwaj, G G Alpkilic, G T Montelione, J O'Connor, J Palmer, J Rodriguez, L L Dong, L Stewart, M Bick, M Di Piazza, P Hosseinzadeh, R Choi, R Griffin, R Tejero, S Rettie, T A Ramelot, T W Craven, V K Mulligan, W van Voorhis, X Li, Y H Huang
31002	Chemical Shifts: 1 set Spectral_peak_list: 1 set	Solution NMR structure of 8-residue Rosetta-designed cyclic peptide D8.31 in CDCl3 with cis/trans switching	Accurate de novo design of membrane-traversing macrocycles	A K Bera, A Lauko, C Glynn, D Baker, D Craik, G Bhardwaj, G G Alpkilic, G T Montelione, J O'Connor, J Palmer, J Rodriguez, L L Dong, L Stewart, M Bick, M Di Piazza, P Hosseinzadeh, R Choi, R Griffin, R Tejero, S Rettie, T A Ramelot, T W Craven, V K Mulligan, W van Voorhis, X Li, Y H Huang
31001	Chemical Shifts: 1 set Spectral_peak_list: 1 set	Solution NMR structure of 9-residue Rosetta-designed cyclic peptide D9.16 in CDCl3 with cis/trans switching	Accurate de novo design of membrane-traversing macrocycles	A K Bera, A Lauko, C Glynn, D Baker, D Craik, G Bhardwaj, G G Alpkilic, G T Montelione, J O'Connor, J Palmer, J Rodriguez, L L Dong, L Stewart, M Bick, M Di Piazza, P Hosseinzadeh, R Choi, R Griffin, R Tejero, S Rettie, T A Ramelot, T W Craven, V K Mulligan, W van Voorhis, X Li, Y H Huang
51237	Chemical Shifts: 1 set	Resonance assignments of a phsophomimetic of the C-terminal domain of the P protein of the Nishigahara strain of rabies virus	Molecular basis of functional effects of protein kinase C phosphorylation of rabies virus P protein	Aaron Brice, Ashish Sethi, Ashley Rozario, Ericka Watts, Fei Yan, Gregory W Moseley, Jingyu Zhan, Michael DW Griffin, Paul R Gooley, Riley D Metcalfe, Toby Bell
51065	Chemical Shifts: 3 sets Heteronuclear NOE Values: 1 set T1 Relaxation Values: 1 set T2 Relaxation Values: 1 set	Assignment of S100A8/S100A9 in Human Calprotectin in the Absence of Ca(II) Ions	Molecular Basis of Ca(II)-Induced Tetramerization and Transition-Metal Sequestration in Human Calprotectin	Elizabeth M Nolan, Jules R Stephan, Robert G Griffin, Robert Silvers
51066	Chemical Shifts: 3 sets Heteronuclear NOE Values: 2 sets T1 Relaxation Values: 2 sets T2 Relaxation Values: 2 sets	Assignment of S100A8/S100A9 in Human Calprotectin in complex with Ca(II) Ions	Molecular Basis of Ca(II)-Induced Tetramerization and Transition-Metal Sequestration in Human Calprotectin	Elizabeth M Nolan, Jules R Stephan, Robert G Griffin, Robert Silvers
50251	Chemical Shifts: 1 set	Heme-bound REV-ERBb ligand binding domain (LBD)	Structural basis for heme-dependent NCoR binding to the transcriptional repressor REV-ERBb	Douglas J Kojetin, Jinsai Shang, Laura A Solt, Paola Munoz-Tello, Patrick R Griffin, Sarah A Mosure, Timothy S Strutzenberg
50000	Chemical Shifts: 1 set	PPARg LBD bound to the inverse agonist T0070907 and NCoR corepressor peptide	A molecular switch regulating transcriptional repression and activation of PPARgamma	Ashley Nichols, Douglas J Kojetin, Jared Bass, Jie Zheng, Jinsai Shang, Laura A Solt, Patrick R Griffin, Richard Brust, Sarah A Mosure
27104	Chemical Shifts: 1 set	Steroid receptor coactivator-2 (SRC-2/NCoA-2/GRIP1/TIF2) receptor interaction domain (RID) backbone NMR chemical shift assignments	Synergistic regulation of coregulator/nuclear receptor interaction by ligand and DNA	David P Marciano, Douglas J Kojetin, Ian Mitchelle de Vera, Jie Zheng, Jinsai Shang, Paola Munoz-Tello, Patrick R Griffin, Richard Brust, Scott Novick, Travis S Hughes, William J Gardner, Xiangming Kong
30121	Chemical Shifts: 1 set	Atomic Resolution Structure of Monomorphic AB42 Amyloid Fibrils	Atomic Resolution Structure of Monomorphic AB42 Amyloid Fibrils.	B Frohm, B Michael, I V Sergeyev, J S Wall, K J Donovan, M Rosay, M T Colvin, Q Z Ni, R G Griffin, R Silvers, S Linse, T V Can, Y Su
19157	Chemical Shifts: 1 set	ATOMIC-RESOLUTION STRUCTURE OF A CROSS-BETA QUADRUPLET AMYLOID FIBRIL DETERMINED BY SOLID-STATE MAGIC ANGLE SPINNING NMR AND CRYO-EM	ATOMIC STRUCTURE AND HIERARCHICAL ASSEMBLY OF A CROSS-BETA AMYLOID FIBRIL.	A De simone, Anthony William Fitzpatrick, C A Waudby, C E Macphee, C M Dobson, C P Jaroniec, D K Clare, E V Orlova, G T Debelouchina, H R Mott, H R Saibil, L Wang, M A Caporini, M J Bayro, M Vendruscolo, R G Griffin, S Muller, T PJ Knowles, V Ladizhansky, V S Bajaj
19058	Chemical Shifts: 1 set	Atomic-resolution structure of a doublet cross-beta amyloid fibril	Atomic structure and hierarchical assembly of a cross-beta amyloid fibril	Alfonso de Simone, Anthony WP Fitzpatrick, Cait E MacPhee, Christopher A Waudby, Christopher M Dobson, Christopher P Jaroniec, Daniel K Clare, Elena V Orlova, Galia T Debelouchina, Helen R Mott, Helen R Saibil, Luchun Wang, Marc A Caporini, Marvin J Bayro, Michele Vendruscolo, Robert G Griffin, Shirley Muller, Tuomas PJ Knowles, Vikram S Bajaj, Vladimir Ladizhansky
19060	Chemical Shifts: 1 set	Atomic-resolution structure of a triplet cross-beta amyloid fibril	Atomic structure and hierarchical assembly of a cross-beta amyloid fibril	Alfonso de Simone, Anthony WP Fitzpatrick, Cait E MacPhee, Christopher A Waudby, Christopher M Dobson, Christopher P Jaroniec, Daniel K Clare, Elena V Orlova, Galia T Debelouchina, Helen R Mott, Helen R Saibil, Luchun Wang, Marc A Caporini, Marvin J Bayro, Michele Vendruscolo, Robert G Griffin, Shirley Muller, Tuomas PJ Knowles, Vikram S Bajaj, Vladimir Ladizhansky
19062	Chemical Shifts: 1 set	Atomic-resolution structure of a cross-beta protofilament	Atomic structure and hierarchical assembly of a cross- amyloid fibril.	Alfonso De Simone, Anthony WP Fitzpatrick, Cait E MacPhee, Christopher A Waudby, Christopher M Dobson, Christopher P Jaroniec, Daniel K Clare, Elena V Orlova, Galia T Debelouchina, Helen R Mott, Helen R Saibil, Luchun Wang, Marc A Caporini, Marvin J Bayro, Michele Vendruscolo, Robert G Griffin, Shirley A Muller, Tuomas PJ Knowles, Vikram S Bajaj, Vladimir Ladizhansky
18863	Chemical Shifts: 1 set Spectral_peak_list: 11 sets	The Solution Structure of Monomeric Hepatitis C Virus p7 Yields Potent Inhibitors of Virion Release	Structure-guided design affirms inhibitors of hepatitis C virus p7 as a viable class of antivirals targeting virion release.	Amy M Barker, Arnout P Kalverda, Arwen R Pearson, David J Rowlands, Dean Clarke, Gary S Thompson, Jayakanth Kankanala, Joseph Thompson, Laura F Wetherill, Mark Harris, Marko Noerenberg, Matthew Bentham, Richard Foster, Stephen Griffin, Steven W Homans, Toshana L Foster
17975	Chemical Shifts: 1 set	PPARgamma LBD complexed with rosiglitazone	Ligand and Receptor Dynamics Contribute to the Mechanism of Graded PPAR Agonism.	Bruce A Johnson, Dana S Kuruvilla, Douglas J Kojetin, Mark Rance, Michael J Chalmers, Mi Ra Chang, Patrick R Griffin, Scott Novick, Theodore M Kamenecka, Thomas P Burris, Travis S Hughes
17977	Chemical Shifts: 1 set	PPARgamma LBD complexed with MRL20	Ligand and Receptor Dynamics Contribute to the Mechanism of Graded PPAR Agonism.	Bruce A Johnson, Dana S Kuruvilla, Douglas J Kojetin, Mark Rance, Michael J Chalmers, Mi Ra Chang, Patrick R Griffin, Scott Novick, Theodore M Kamenecka, Thomas P Burris, Travis S Hughes
17976	Chemical Shifts: 1 set	PPARgamma LBD complexed with MRL24	Ligand and Receptor Dynamics Contribute to the Mechanism of Graded PPAR Agonism.	Bruce A Johnson, Dana S Kuruvilla, Douglas J Kojetin, Mark Rance, Michael J Chalmers, Mi Ra Chang, Patrick R Griffin, Scott Novick, Theodore M Kamenecka, Thomas P Burris, Travis S Hughes
16448	Chemical Shifts: 1 set	Resonance assignments of the SH3 domain of phosphatidylinositol-3-kinase (PI3-SH3) in amyloid fibril form determined by MAS NMR spectroscopy	Long-range correlations between aliphatic 13C nuclei in protein MAS NMR spectroscopy.	Christopher M Dobson, Marvin J Bayro, Neil R Birkett, Robert G Griffin, Thorsten Maly
15945	Chemical Shifts: 1 set	MDM2 N-terminal domain	Analysis of chemical shift changes reveals the binding modes of isoindolinone inhibitors of the MDM2-p53 interaction	Anna Watson, Bernard T Golding, Christiane Riedinger, Eric Valeur, Ian R Hardcastle, James M McDonnell, Jane A Endicott, Lynette A Smyth, Martin E Noble, Roger J Griffin, Stuart J Kemp
1347	Chemical Shifts: 1 set	NMR Studies of Multiple Conformations in Complexes of Lactobacillus casei Dihydrofolate Reductase with Analogues of Pyrimethamine	NMR Studies of Multiple Conformations in Complexes of Lactobacillus casei Dihydrofolate Reductase with Analogues of Pyrimethamine	B Birdsall, G CK Roberts, Janette A Thomas, J Feeney, J RP Arnold, Mark D Carr, M FG Stevens, R J Griffin, Saul JB Tendler
1348	Chemical Shifts: 1 set	NMR Studies of Multiple Conformations in Complexes of Lactobacillus casei Dihydrofolate Reductase with Analogues of Pyrimethamine	NMR Studies of Multiple Conformations in Complexes of Lactobacillus casei Dihydrofolate Reductase with Analogues of Pyrimethamine	B Birdsall, G CK Roberts, Janette A Thomas, J Feeney, J RP Arnold, Mark D Carr, M FG Stevens, R J Griffin, Saul JB Tendler
1346	Chemical Shifts: 1 set	NMR Studies of Multiple Conformations in Complexes of Lactobacillus casei Dihydrofolate Reductase with Analogues of Pyrimethamine	NMR Studies of Multiple Conformations in Complexes of Lactobacillus casei Dihydrofolate Reductase with Analogues of Pyrimethamine	B Birdsall, G CK Roberts, Janette A Thomas, J Feeney, J RP Arnold, Mark D Carr, M FG Stevens, R J Griffin, Saul JB Tendler