{"id":"https://openalex.org/W1998015893","doi":"https://doi.org/10.1073/pnas.0407969101","title":"Protein chemical shifts arising from \u03b1-helices and \u03b2-sheets depend on solvent exposure","display_name":"Protein chemical shifts arising from \u03b1-helices and \u03b2-sheets depend on solvent exposure","publication_year":2004,"publication_date":"2004-12-01","ids":{"openalex":"https://openalex.org/W1998015893","doi":"https://doi.org/10.1073/pnas.0407969101","mag":"1998015893","pmid":"https://pubmed.ncbi.nlm.nih.gov/15574491","pmcid":"https://www.ncbi.nlm.nih.gov/pmc/articles/536043"},"language":"en","primary_location":{"id":"doi:10.1073/pnas.0407969101","doi":"https://doi.org/10.1073/pnas.0407969101","is_oa":false,"landing_page_url":"https://doi.org/10.1073/pnas.0407969101","pdf_url":null,"source":{"id":"https://openalex.org/S125754415","display_name":"Proceedings of the National Academy of Sciences","issn_l":"0027-8424","issn":["0027-8424","1091-6490"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-class-a","anvur-scientific","cwts-core","dongbi-a","doyens","erih-plus","jufo-3","ki-jl-3","medline","norway-2","poland-200","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320052","host_organization_name":"National Academy of Sciences","host_organization_lineage":["https://openalex.org/P4310320052"],"host_organization_lineage_names":["National Academy of Sciences"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the National Academy of Sciences","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"http://europepmc.org/pmc/articles/PMC536043","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5000743525","display_name":"Franc Avbelj","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4210137306","display_name":"Stanford Medicine","ror":"https://ror.org/03mtd9a03","country_code":"US","type":"healthcare","lineage":["https://openalex.org/I4210137306","https://openalex.org/I97018004"]},{"id":"https://openalex.org/I4210152560","display_name":"National Institute of Chemistry","ror":"https://ror.org/050mac570","country_code":"SI","type":"facility","lineage":["https://openalex.org/I4210152560"]}],"countries":["SI","US"],"is_corresponding":false,"raw_author_name":"Franc Avbelj","raw_affiliation_strings":["National Institute of Chemistry, Hajdrihova 19, SI 1115 Ljubljana, Slovenia; Lek Pharmaceutical Company, d.d., Verovskova 57, SI 1000 Ljubljana, Slovenia; and Biochemistry Department, Beckman Center, Stanford University Medical Center, Stanford, CA 94305-5307"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"National Institute of Chemistry, Hajdrihova 19, SI 1115 Ljubljana, Slovenia; Lek Pharmaceutical Company, d.d., Verovskova 57, SI 1000 Ljubljana, Slovenia; and Biochemistry Department, Beckman Center, Stanford University Medical Center, Stanford, CA 94305-5307","institution_ids":["https://openalex.org/I4210137306","https://openalex.org/I4210152560"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5034127773","display_name":"Darko Kocjan","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4210137306","display_name":"Stanford Medicine","ror":"https://ror.org/03mtd9a03","country_code":"US","type":"healthcare","lineage":["https://openalex.org/I4210137306","https://openalex.org/I97018004"]},{"id":"https://openalex.org/I4210152560","display_name":"National Institute of Chemistry","ror":"https://ror.org/050mac570","country_code":"SI","type":"facility","lineage":["https://openalex.org/I4210152560"]}],"countries":["SI","US"],"is_corresponding":false,"raw_author_name":"Darko Kocjan","raw_affiliation_strings":["National Institute of Chemistry, Hajdrihova 19, SI 1115 Ljubljana, Slovenia; Lek Pharmaceutical Company, d.d., Verovskova 57, SI 1000 Ljubljana, Slovenia; and Biochemistry Department, Beckman Center, Stanford University Medical Center, Stanford, CA 94305-5307"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"National Institute of Chemistry, Hajdrihova 19, SI 1115 Ljubljana, Slovenia; Lek Pharmaceutical Company, d.d., Verovskova 57, SI 1000 Ljubljana, Slovenia; and Biochemistry Department, Beckman Center, Stanford University Medical Center, Stanford, CA 94305-5307","institution_ids":["https://openalex.org/I4210137306","https://openalex.org/I4210152560"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5109528346","display_name":"Robert L. Baldwin","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4210137306","display_name":"Stanford Medicine","ror":"https://ror.org/03mtd9a03","country_code":"US","type":"healthcare","lineage":["https://openalex.org/I4210137306","https://openalex.org/I97018004"]},{"id":"https://openalex.org/I4210152560","display_name":"National Institute of Chemistry","ror":"https://ror.org/050mac570","country_code":"SI","type":"facility","lineage":["https://openalex.org/I4210152560"]}],"countries":["SI","US"],"is_corresponding":false,"raw_author_name":"Robert L. Baldwin","raw_affiliation_strings":["National Institute of Chemistry, Hajdrihova 19, SI 1115 Ljubljana, Slovenia; Lek Pharmaceutical Company, d.d., Verovskova 57, SI 1000 Ljubljana, Slovenia; and Biochemistry Department, Beckman Center, Stanford University Medical Center, Stanford, CA 94305-5307"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"National Institute of Chemistry, Hajdrihova 19, SI 1115 Ljubljana, Slovenia; Lek Pharmaceutical Company, d.d., Verovskova 57, SI 1000 Ljubljana, Slovenia; and Biochemistry Department, Beckman Center, Stanford University Medical Center, Stanford, CA 94305-5307","institution_ids":["https://openalex.org/I4210137306","https://openalex.org/I4210152560"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":1.4865,"has_fulltext":false,"cited_by_count":73,"citation_normalized_percentile":{"value":0.79115616,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":98},"biblio":{"volume":"101","issue":"50","first_page":"17394","last_page":"17397"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11809","display_name":"Advanced NMR Techniques and Applications","score":0.7670999765396118,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11809","display_name":"Advanced NMR Techniques and Applications","score":0.7670999765396118,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.2272000014781952,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T12748","display_name":"Molecular spectroscopy and chirality","score":0.0024999999441206455,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/solvent-exposure","display_name":"solvent exposure","score":0.8600000143051147},{"id":"https://openalex.org/keywords/secondary-structure","display_name":"secondary structure","score":0.7289999723434448},{"id":"https://openalex.org/keywords/alpha-helix","display_name":"alpha-helix","score":0.8859999775886536},{"id":"https://openalex.org/keywords/beta-sheet","display_name":"beta-sheet","score":0.9729999899864197},{"id":"https://openalex.org/keywords/local-electric-field","display_name":"local electric field","score":0.6309999823570251},{"id":"https://openalex.org/keywords/dipole-dipole-interaction","display_name":"dipole-dipole interaction","score":0.9179999828338623},{"id":"https://openalex.org/keywords/water-screening","display_name":"water screening","score":0.41499999165534973}],"concepts":[{"id":"https://openalex.org/C111429119","wikidata":"https://www.wikidata.org/wiki/Q899127","display_name":"Chemical shift","level":2,"score":0.9301114082336426},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7764233350753784},{"id":"https://openalex.org/C2780471494","wikidata":"https://www.wikidata.org/wiki/Q146505","display_name":"Solvent","level":2,"score":0.6526764631271362},{"id":"https://openalex.org/C62614982","wikidata":"https://www.wikidata.org/wiki/Q904984","display_name":"Protein secondary structure","level":2,"score":0.6120191812515259},{"id":"https://openalex.org/C34349673","wikidata":"https://www.wikidata.org/wiki/Q899124","display_name":"Random coil","level":3,"score":0.5617877244949341},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.5403873920440674},{"id":"https://openalex.org/C173523689","wikidata":"https://www.wikidata.org/wiki/Q215589","display_name":"Dipole","level":2,"score":0.5374171733856201},{"id":"https://openalex.org/C2776721935","wikidata":"https://www.wikidata.org/wiki/Q7559033","display_name":"Solvent exposure","level":3,"score":0.4633062481880188},{"id":"https://openalex.org/C47701112","wikidata":"https://www.wikidata.org/wiki/Q735188","display_name":"Protein structure","level":2,"score":0.42040857672691345},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.38108259439468384},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.13631144165992737},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.1268509328365326},{"id":"https://openalex.org/C133571119","wikidata":"https://www.wikidata.org/wiki/Q899102","display_name":"Circular dichroism","level":2,"score":0.11817222833633423},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000596","descriptor_name":"Amino Acids","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D009682","descriptor_name":"Magnetic Resonance Spectroscopy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017433","descriptor_name":"Protein Structure, Secondary","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false}],"locations_count":4,"locations":[{"id":"doi:10.1073/pnas.0407969101","doi":"https://doi.org/10.1073/pnas.0407969101","is_oa":false,"landing_page_url":"https://doi.org/10.1073/pnas.0407969101","pdf_url":null,"source":{"id":"https://openalex.org/S125754415","display_name":"Proceedings of the National Academy of Sciences","issn_l":"0027-8424","issn":["0027-8424","1091-6490"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-class-a","anvur-scientific","cwts-core","dongbi-a","doyens","erih-plus","jufo-3","ki-jl-3","medline","norway-2","poland-200","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320052","host_organization_name":"National Academy of Sciences","host_organization_lineage":["https://openalex.org/P4310320052"],"host_organization_lineage_names":["National Academy of Sciences"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the National Academy of Sciences","raw_type":"journal-article"},{"id":"pmh:oai:europepmc.org:182553","doi":null,"is_oa":true,"landing_page_url":"http://europepmc.org/pmc/articles/PMC536043","pdf_url":null,"source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"","raw_type":"Text"},{"id":"pmh:oai:pubmedcentral.nih.gov:536043","doi":null,"is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/536043","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proc Natl Acad Sci U S A","raw_type":"Text"},{"id":"pmid:15574491","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/15574491","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the National Academy of Sciences of the United States of America","raw_type":"Journal Article"}],"best_oa_location":{"id":"pmh:oai:europepmc.org:182553","doi":null,"is_oa":true,"landing_page_url":"http://europepmc.org/pmc/articles/PMC536043","pdf_url":null,"source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"","raw_type":"Text"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320323569","display_name":"Ministrstvo za Izobra\u017eevanje, Znanost in \u0160port","ror":"https://ror.org/05tahaz79"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":27,"referenced_works":["https://openalex.org/W1513002528","https://openalex.org/W1593425281","https://openalex.org/W1976029757","https://openalex.org/W1980897963","https://openalex.org/W1981134448","https://openalex.org/W1991653374","https://openalex.org/W1992933392","https://openalex.org/W2001900040","https://openalex.org/W2003119577","https://openalex.org/W2004360551","https://openalex.org/W2008708467","https://openalex.org/W2014291666","https://openalex.org/W2021879059","https://openalex.org/W2027529020","https://openalex.org/W2028006120","https://openalex.org/W2031292508","https://openalex.org/W2032718131","https://openalex.org/W2050724948","https://openalex.org/W2057456885","https://openalex.org/W2075369230","https://openalex.org/W2082793538","https://openalex.org/W2088848851","https://openalex.org/W2092544746","https://openalex.org/W2154338322","https://openalex.org/W2154610993","https://openalex.org/W2156415328","https://openalex.org/W2157165549"],"related_works":["https://openalex.org/W2045950270","https://openalex.org/W2069209847","https://openalex.org/W2073847206","https://openalex.org/W70441494","https://openalex.org/W2103638753","https://openalex.org/W1980897963","https://openalex.org/W2066027061","https://openalex.org/W2088848851","https://openalex.org/W1965857935","https://openalex.org/W1992933392"],"abstract_inverted_index":{"The":[0,40,180],"NMR":[1],"chemical":[2,46,65,112,123,150,174],"shifts":[3,47,101,113,124,151,175,205],"of":[4,25,43,48,58,80,114,172,182,190,196,213],"certain":[5],"atomic":[6,49],"nuclei":[7,50,116],"in":[8,51,224],"proteins":[9],"((1)H(alpha),(13)C(alpha),":[10],"and":[11,31,91,120,193],"(13)C(beta))":[12],"depend":[13,75],"sensitively":[14],"on":[15,77,176],"whether":[16,34],"or":[17,38],"not":[18,95],"the":[19,44,64,78,111,121,129,135,157,188,194,210,214],"amino":[20,191],"acid":[21,192],"residue":[22],"is":[23,36,55,86,178,217],"part":[24],"a":[26,56,138,143,168],"secondary":[27,70,99,203],"structure":[28,71,73,100,204],"(alpha-helix,":[29],"beta-sheet),":[30],"if":[32],"so,":[33],"it":[35],"helix":[37],"sheet.":[39],"physical":[41],"origin":[42],"different":[45],"alpha-helices":[52],"versus":[53],"beta-sheets":[54],"problem":[57],"long":[59],"standing.":[60],"We":[61],"report":[62],"that":[63,141,202],"shift":[66],"contributions":[67],"arising":[68],"from":[69,110],"(secondary":[72],"shifts)":[74],"strongly":[76],"extent":[79,195],"exposure":[81],"to":[82,127,160],"solvent.":[83,227],"This":[84],"behavior":[85],"observed":[87],"for":[88],"(1)H(alpha),":[89],"(13)C(alpha),":[90],"(13)C(beta)":[92],"(sheet),":[93],"but":[94],"for(13)C(beta)":[96],"(helix),":[97],"whose":[98],"are":[102,108,125,152,206],"small.":[103],"When":[104,149],"random":[105],"coil":[106],"values":[107,131],"subtracted":[109],"all(1)H(alpha)":[115],"(Pro":[117],"residues":[118,223],"excluded)":[119],"residual":[122],"summed":[126],"plot":[128,184],"mean":[130],"against":[132,155],"solvent":[133,197],"exposure,":[134],"results":[136,200],"give":[137],"funnel-shaped":[139],"curve":[140],"approaches":[142],"small":[144],"value":[145],"at":[146,222],"full-solvent":[147],"exposure.":[148,198],"plotted":[153],"instead":[154],"E(local),":[156],"electrostatic":[158],"contribution":[159],"conformational":[161],"energy":[162],"produced":[163,207],"by":[164,209,219],"local":[165],"dipole-dipole":[166],"interactions,":[167],"well":[169],"characterized":[170],"dependence":[171],"(1)H(alpha)":[173],"E(local)":[177],"found.":[179],"slope":[181],"this":[183],"varies":[185],"with":[186,226],"both":[187],"type":[189],"These":[199],"indicate":[201],"chiefly":[208],"electric":[211],"field":[212],"protein,":[215],"which":[216],"screened":[218],"water":[220],"dipoles":[221],"contact":[225]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":3},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":4},{"year":2015,"cited_by_count":6},{"year":2014,"cited_by_count":5},{"year":2013,"cited_by_count":5},{"year":2012,"cited_by_count":4}],"updated_date":"2026-11-07T11:25:07.637180","created_date":"2016-06-24T00:00:00"}