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Entry ID	Data summary	Entry Title	Citation Title	Authors
31125	Chemical Shifts: 1 set	EmrE structure in the proton-bound state (WT/L51I heterodimer)	Molecular Basis of Drug Recognition by EmrE	A Besch, A Sae Her, B Ramirez, C Mueller, J Li, J R Banigan, M Crames, N J Traaseth, W M Marsiglia, Y Zhang
31121	Chemical Shifts: 2 sets	EmrE structure in the TPP-bound state (WT/E14Q heterodimer)	Molecular Basis of Drug Recognition by EmrE	A Besch, A Sae Her, B Ramirez, C Mueller, J Li, J R Banigan, M Crames, N J Traaseth, W M Marsiglia, Y Zhang
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
34719	Chemical Shifts: 1 set	Solution structure of the PulM C-terminal domain from Klebsiella oxytoca	Structure and dynamic association of an assembly platform subcomplex of the bacterial type II secretion system	A Haouz, A Lopez-Castilla, A Mechaly, B Bardiaux, F Cordier, M Nilges, N Izadi-Pruneyre, O Francetic, R Dazzoni, S Brier, Y Y Li
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
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
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
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
51074	Chemical Shifts: 1 set	Backbone and Ile, Leu, Val methyl groups resonances assignment of Cov-Y domain of SARS-CoV-2 non-structural protein 3	Backbone and Ile, Leu, Val methyl group resonance assignment of CoV-Y domain of SARS-CoV-2 non-structural protein 3	Bing Hao, Jeffrey C Hoch, Oksana Gorbatyuk, Yulia Pustovalova, Yunfeng Li
50905	Chemical Shifts: 1 set	TCPTP residues 303-387 RK variant	The catalytic activity of TCPTP is auto-regulated by its intrinsically disordered tail and activated by Integrin alpha-1	Jai Prakash P Singh, Rebecca Page, Shang-Te Danny D Hsu, Tzu-Ching C Meng, Wolfgang Peti, Yang Li, Yi-Yun Y Chen
50904	Chemical Shifts: 1 set	TCPTP residues 303-387	The catalytic activity of TCPTP is auto-regulated by its intrinsically disordered tail and activated by Integrin alpha-1	Jai Prakash P Singh, Rebecca Page, Shang-Te Danny D Hsu, Tzu-Ching C Meng, Wolfgang Peti, Yang Li, Yi-Yun Y Chen
50903	Chemical Shifts: 1 set	TCPTP residues 1-302	The catalytic activity of TCPTP is auto-regulated by its intrinsically disordered tail and activated by Integrin alpha-1	Jai Prakash P Singh, Rebecca Page, Shang-Te Danny D Hsu, Tzu-Ching C Meng, Wolfgang Peti, Yang Li, Yi-Yun Y Chen
50766	Chemical Shifts: 2 sets	Backbone resonance assignments of LINE-1 retrotransposable element ORF1 protein N-terminal region.	Phase separation of the LINE-1 ORF1 protein is mediated by the N-terminus and coiled-coil domain.	Eileen L Murphy, Gerwald Jogl, Grace Y Li, Jocelyn C Newton, John M Sedivy, Mandar T Naik, Nicolas L Fawzi
30721	Chemical Shifts: 1 set Spectral_peak_list: 1 set	Solution structure of Pseudomonas aeruginosa IF3 C-terminal domain	Solution structure of Pseudomonas aeruginosa IF3 C-terminal domain	L Li, Y Zhang
30610	Chemical Shifts: 1 set	hMcl1 inhibitor complex	AMG 176, a Selective MCL1 Inhibitor, Is Effective in Hematologic Cancer Models Alone and in Combination with Established Therapies.	A C Cheng, A Coxon, A Wei, A W Roberts, B Belmontes, B Lucas, C H Benes, D A Whittington, D C Huang, D Chui, D Moujalled, E Cajulis, G Moody, G Pomilio, J Canon, J D McClanaghan, J Gong, J Houze, J P Taygerly, J Sun, K S Keegan, L Damon, L Poppe, L Zhu, M Cardozo, M Vimolratana, M Zancanella, N A Paras, P Beltran, P E Hughes, P Greninger, R K Egan, S Caenepeel, S P Brown, T Osgood, X Huang, X Wang, Y Li
30562	Chemical Shifts: 1 set	Solution structure of SFTI-KLK5 inhibitor	Amino Acid Scanning at P5' within the Bowman-Birk Inhibitory Loop Reveals Specificity Trends for Diverse Serine Proteases.	A M White, C Y Li, D J Craik, J E Swedberg, J M Harris, S J de Veer, X Chen
36221	Chemical Shifts: 1 set	Solution structure of the Sigma-anti-sigma factor complex RsgI1N-SigI1C from Clostridium thermocellum	Alternative sigma I/anti-sigma I factors represent a unique form of bacterial sigma/anti-sigma complex	C Chen, E A Bayer, H Yao, I Munoz-Gutierrez, J Li, K Qi, L O Ora, Q Cui, R Lamed, S Dong, S Liu, X Ding, Y Feng, Y J Liu, Y Li, Z Wei
36220	Chemical Shifts: 1 set	Solution structure of the N-terminal domain of the anti-sigma factor RsgI1 from Clostridium thermocellum	Alternative sigma I/anti-sigma I factors represent a unique form of bacterial sigma/anti-sigma complex	C Chen, E A Bayer, H Yao, I Munoz-Gutierrez, J Li, K Qi, L O Ora, Q Cui, R Lamed, S Dong, S Liu, X Ding, Y Feng, Y J Liu, Y Li, Z Wei
17137	Chemical Shifts: 1 set	Rhodanese Y	(1)H, (13)C and (15)N resonance assignments of the rhodanese domain of YgaP from Escherichia coli.	Bin Xia, Changwen Jin, Hongwei Li, Yunchen Bi
10254	Chemical Shifts: 1 set	Solution structure of the C-terminal PH domain of FYVE, RhoGEF and PH domain containing protein 3 (FGD3) from human	Solution structure of the C-terminal PH domain of FYVE, RhoGEF and PH domain containing protein 3 (FGD3) from human	H Li, M Inoue, N Tochio, S Koshiba, S Yokoyama, T Kigawa, T Tomizawa, Y Muto
10236	Chemical Shifts: 1 set	Structure of the C-terminal PID Domain of Fe65L1 Complexed with the Cytoplasmic Tail of APP Reveals a Novel Peptide Binding Mode	Structure of the C-terminal PID Domain of Fe65L1 Complexed with the Cytoplasmic Tail of APP Reveals a Novel Peptide Binding Mode	A Tanaka, F Hayashi, H Li, M Inoue, N Tochio, S Koshiba, S Watanabe, S Yokoyama, T Harada, T Kasai, T Kigawa, T Tomozawa, T Yabuki, Y Hayashizaki, Y Motoda
10235	Chemical Shifts: 1 set	Solution Structure of the C-terminal Phosphotyrosine Interaction Domain of APBB2 from Mouse	Structure of the C-terminal PID Domain of Fe65L1 Complexed with the Cytoplasmic Tail of APP Reveals a Novel Peptide Binding Mode	A Tanaka, F Hayashi, H Li, M Inoue, N Tochio, S Koshiba, S Watanabe, S Yokoyama, T Harada, T Kasai, T Kigawa, T Tomozawa, T Yabuki, Y Hayashizaki, Y Motoda
10238	Chemical Shifts: 1 set	Solution structure of the chimera of the C-terminal tail peptide of APP and the C-terminal PID domain of Fe65L	Structure of the C-terminal PID Domain of Fe65L1 Complexed with the Cytoplasmic Tail of APP Reveals a Novel Peptide Binding Mode	A Tanaka, F Hayashi, H Li, M Inoue, N Tochio, S Koshiba, S Watanabe, S Yokoyama, T Harada, T Kasai, T Kigawa, T Tomozawa, T Yabuki, Y Hayashizaki, Y Motoda
10237	Chemical Shifts: 1 set	Solution structure of the chimera of the C-terminal PID domain of Fe65L and the C-terminal tail peptide of APP	Structure of the C-terminal PID Domain of Fe65L1 Complexed with the Cytoplasmic Tail of APP Reveals a Novel Peptide Binding Mode	A Tanaka, F Hayashi, H Li, M Inoue, N Tochio, S Koshiba, S Watanabe, S Yokoyama, T Harada, T Kasai, T Kigawa, T Tomozawa, T Yabuki, Y Hayashizaki, Y Motoda
10239	Chemical Shifts: 1 set	Solution structure of the chimera of the C-terminal tail peptide of APP and the C-terminal PID domain of Fe65L	Structure of the C-terminal PID Domain of Fe65L1 Complexed with the Cytoplasmic Tail of APP Reveals a Novel Peptide Binding Mode	A Tanaka, F Hayashi, H Li, M Inoue, N Tochio, S Koshiba, S Watanabe, S Yokoyama, T Harada, T Kasai, T Kigawa, T Tomozawa, T Yabuki, Y Hayashizaki, Y Motoda
15195	Chemical Shifts: 1 set	Solution Structure of an M-1 Conotoxin with a novel disulfide linkage	Solution Structure of an M-1 Conotoxin with a novel disulfide linkage	C W Chi, F Huang, J Li, W Du, W Fang, Y Han
15028	Chemical Shifts: 2 sets	1H, 13C, and 15N Chemical Shift Assignments of Trx-ArsC complex	Conformational fluctuations coupled to the thiol-disulfide transfer between thioredoxin and arsenate reductase in Bacillus subtilis	B Xia, C Jin, E Lescop, H Xu, X Zhang, Y Hu, Y Li
7109	Chemical Shifts: 1 set	1H, 13C and 15N chemical shift assignments for TrxA (oxidized form) from Bacillus subtilis	Conformational fluctuations coupled to the thiol-disulfide transfer between thioredoxin and arsenate reductase in Bacillus subtilis	B Xia, C Jin, E Lescop, H Xu, X Zhang, Y Hu, Y Li
7108	Chemical Shifts: 1 set	1H, 13C and 15N chemical shift assignments for TrxA (reduced form) from Bacillus subtilis	Conformational fluctuations coupled to the thiol-disulfide transfer between thioredoxin and arsenate reductase in Bacillus subtilis	B Xia, C Jin, E Lescop, H Xu, X Zhang, Y Hu, Y Li
6204	Chemical Shifts: 4 sets	1H chemical shift assignments for AlaB12-DKP-insulin	How Insulin Binds: the B-Chain alpha-Helix Contacts the L1 beta -Helix of the Insulin Receptor.	A M Theede, B Li, B Xu, J Whittaker, K Huang, M A Weiss, P De Meyts, P G Katsoyannis, Q X Hua, R Y Wang, S H Nakagawa, S Q Hu, S Wang, Y C Chu, Y Qu
6203	Chemical Shifts: 2 sets	1H chemical shift assignments for ThrB12-DKP-insulin	How Insulin Binds: the B-Chain alpha-Helix Contacts the L1 beta -Helix of the Insulin Receptor.	A M Theede, B Li, B Xu, J Whittaker, K Huang, M A Weiss, P De Meyts, P G Katsoyannis, Q X Hua, R Y Wang, S H Nakagawa, S Q Hu, S Wang, Y C Chu, Y Qu
6205	Chemical Shifts: 2 sets	1H chemical shift assignments for AbaB12-DKP-insulin	How Insulin Binds: the B-Chain alpha-Helix Contacts the L1 beta -Helix of the Insulin Receptor.	A M Theede, B Li, B Xu, J Whittaker, K Huang, M A Weiss, P De Meyts, P G Katsoyannis, Q X Hua, R Y Wang, S H Nakagawa, S Q Hu, S Wang, Y C Chu, Y Qu
6066	Chemical Shifts: 1 set	Structure-Activity Relationships in a Sodium Channels Inhibitor Hainantoxin-Iv	Structure-Activity Relationships of Hainantoxin-IV, structure determination of active and inactive sodium channel blockers	D L Li, M Wang, Q Zhu, S P Liang, S Y Lu, X C Gu, X Xong, X Xu, Y Xiao, Z Liu
6067	Chemical Shifts: 1 set	Structure-Activity Relationships in a Sodium Channels Inhibitor Hainantoxin-Iv	Structure-Activity Relationships of Hainantoxin-IV, structure determination of active and inactive sodium channel blockers	D L Li, M Wang, Q Zhu, S P Liang, S Y Lu, X C Gu, X Xong, X Xu, Y Xiao, Z Liu
5674	Chemical Shifts: 1 set	THREE DIMENSIONAL SOLUTION STRUCTURE OF HAINANTOXIN-IV BY 2D 1H-NMR	Three-Dimensional Solution Structure of Hainantoxin-Iv by 2D 1H-NMR	D L Li, S P Liang, S Y Lu, X C Gu
5211	Chemical Shifts: 2 sets	SAP/SH2D1A bound to peptide n-Y-c	A "three-pronged" Binding Mechanism for the SAP/SH2D1A SH2 Domain: Structural Basis and Relevance to the XLP Syndrome	C Li, C Terhorst, D R Muhandiram, F Gertler, J Forman-Kay, J Lillywhite, L E Kay, M Morra, P M Hwang, S-C Li, T Pawson
4173	Chemical Shifts: 1 set	Solution Structure of the Catalytic Domain of Human Stromelysin-1 Complexed to a Potent, Non-peptidic Inhibitor	Solution Structure of the Catalytic Domain of Human Stromelysin-1 Complexed to a Potent, Non-peptidic Inhibitor	N C Gonnella, R Melton, V Ganu, X Zhang, Y Li
bmse500001	: sets	Androstenedione		A Guo, A M Weljie, B D Sykes, C Fung, C Knox, D Arndt, D Block, D Cheng, D Clive, D D Hau, D S Wishart, D Tzur, F Bamforth, G Amegbey, G D Macinnis, G E Duggan, H J Vogel, I Forsythe, J Miniaci, J Wagner, K Jeroncic, K Jewell, L Li, L Nikolai, L Querengesser, M A Coutouly, M Clements, M Gebremedhin, M Lewis, N Guo, N Young, P Stothard, P Tang, R Dowlatabadi, R Eisner, R Greiner, S Sawhney, S Shrivastava, T Marrie, Y Zhang