{"id":"W2063610040","doi":"10.1021/ja075846i","title":"Probing Supramolecular Structure from Measurement of Methyl <sup>1</sup> H− <sup>13</sup> C Residual Dipolar Couplings","year":2007,"lang":"en","type":"article","venue":"Journal of the American Chemical Society","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":39,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Toronto","funders":"","keywords":"Chemistry; Deuterium; Supramolecular chemistry; Nuclear magnetic resonance spectroscopy; Deuterium NMR; Residual dipolar coupling; Methyl group; Dipole; Protonation; Relaxation (psychology); Analytical Chemistry (journal); Spectroscopy; Computational chemistry; Nuclear magnetic resonance; Crystallography; Stereochemistry; Crystal structure; Atomic physics; Group (periodic table); Organic chemistry; Physics","routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0008857178,0.0003236662,0.0005798933,0.00002667649,0.0001126534,0.00003093397,0.0008329727,0.0002633131,0.000012485],"category_scores_gemma":[0.0003778841,0.0002296907,0.0007664757,0.000286142,0.0005505758,0.00001273109,0.0003222701,0.0007255501,4.055714e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001575112,"about_ca_system_score_gemma":0.0002407932,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0001280129,"about_ca_topic_score_gemma":0.000004412091,"domain_scores_codex":[0.9973854,0.00008889672,0.0007713445,0.0003509396,0.0009456145,0.0004577483],"domain_scores_gemma":[0.9976575,0.00005762928,0.001060094,0.00053786,0.0004956073,0.0001912466],"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":[0.000260015,0.00005498689,0.00195121,0.00002447777,0.0005781549,0.000003936062,0.0004772801,0.002455646,0.9913954,0.000007700099,0.001255564,0.00153563],"study_design_scores_gemma":[0.0008080341,0.0002232366,0.0007998205,0.000072149,0.0002288144,0.0000505308,0.0008825973,0.0007447566,0.9928119,0.0005677231,0.002531475,0.0002790209],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9919586,0.001494872,0.005808635,0.0003947353,0.00005891722,0.0001840305,0.00006351813,0.000007883832,0.00002877016],"genre_scores_gemma":[0.9825604,0.0001307568,0.01565148,0.0008268154,0.0007498701,0.00000156428,0.00002383213,0.00004383074,0.00001147098],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.009842851,"threshold_uncertainty_score":0.9366517,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.007189355303922911,"score_gpt":0.234386347109253,"score_spread":0.2271969918053301,"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."}}