{"id":"W2014982716","doi":"10.1021/ja065766z","title":"Unambiguous Determination of the Ionization State of a Glycoside Hydrolase Active Site Lysine by <sup>1</sup>H−<sup>15</sup>N Heteronuclear Correlation Spectroscopy","year":2006,"lang":"en","type":"article","venue":"Journal of the American Chemical Society","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":40,"is_retracted":false,"has_abstract":true,"ca_institutions":"Canada's Michael Smith Genome Sciences Centre; University of British Columbia","funders":"Canadian Institutes of Health Research; British Columbia Knowledge Development Fund; Michael Smith Health Research BC","keywords":"Chemistry; Heteronuclear molecule; Amine gas treating; Lysine; Heteronuclear single quantum coherence spectroscopy; Nuclear magnetic resonance spectroscopy; Spectroscopy; Active site; Hydrogen bond; Analytical Chemistry (journal); Protonation; Stereochemistry; Ionization; Side chain; Crystallography; Enzyme; Ion; Amino acid; Chromatography; Molecule; Organic chemistry; Biochemistry","routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001756117,0.0001672269,0.00008146788,0.00006253248,0.00009280291,0.0001469735,0.0001909446,0.0001848263,0.0006261473],"category_scores_gemma":[0.0002768842,0.00006116736,0.00005052566,0.0001044618,0.0001596315,0.0001455922,0.00008572153,0.0002171546,0.0001504569],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001512584,"about_ca_system_score_gemma":0.0001378354,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0007723001,"about_ca_topic_score_gemma":0.001064663,"domain_scores_codex":[0.9999421,0.00001195966,0.000002205972,0.00001388988,0.00001940433,0.00001037663],"domain_scores_gemma":[0.9998814,0.0000276077,0.00004089342,0.00001004093,0.00002545917,0.00001454728],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0000448693,0.00000427199,0.0008080588,0.00001153256,0.000002581705,0.00002094405,0.00001633292,0.0001107194,0.997715,0.00003285931,0.00001208301,0.001220705],"study_design_scores_gemma":[0.000007230484,0.0001145583,0.01346605,0.000002626431,0.000006707582,0.0001318103,0.00003487457,0.002322431,0.9830773,0.00004765839,0.0007817734,0.000006985046],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9977807,0.0001692044,0.001668356,0.00001958285,0.000002327757,0.000002580529,0.00005554004,0.000008397264,0.0002933135],"genre_scores_gemma":[0.9961749,0.0001471969,0.003246979,0.00001636042,0.000002676782,0.00000406227,0.0001295161,0.000006471976,0.0002717349],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0007723001,"threshold_uncertainty_score":0.002094686,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.001991969350548373,"score_gpt":0.2063789506185228,"score_spread":0.2043869812679744,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}