{"id":"W2118171500","doi":"10.1002/prot.22886","title":"Remeasuring HEWL pK <sub>a</sub> values by NMR spectroscopy: Methods, analysis, accuracy, and implications for theoretical pK <sub>a</sub> calculations","year":2010,"lang":"en","type":"article","venue":"Proteins Structure Function and Bioinformatics","topic":"Free Radicals and Antioxidants","field":"Chemistry","cited_by":114,"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","keywords":"Chemistry; Nuclear magnetic resonance spectroscopy; Spectroscopy; Computational chemistry; Analytical Chemistry (journal); Chromatography; Physics; Stereochemistry","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":[0.007046115,0.001663931,0.0008666067,0.001100456,0.0008083462,0.001626241,0.002125445,0.001171932,0.001043332],"category_scores_gemma":[0.02434858,0.0008187419,0.0005905629,0.0009876809,0.001054108,0.002801826,0.001171937,0.002471522,0.0007753726],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001374191,"about_ca_system_score_gemma":0.001210064,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003241277,"about_ca_topic_score_gemma":0.00326556,"domain_scores_codex":[0.998538,0.000544845,0.0001119249,0.0002091567,0.0005399609,0.00005617493],"domain_scores_gemma":[0.9910255,0.004612908,0.0008373671,0.002189564,0.001207714,0.0001268286],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.000506697,0.0003929943,0.01254953,0.001165329,0.0004789183,0.0003067857,0.0008462328,0.4536967,0.2326276,0.04596402,0.004833004,0.2466322],"study_design_scores_gemma":[0.00003249304,0.00008100303,0.00329881,0.0000799798,0.00004619517,0.0001223308,0.0001087398,0.8614329,0.1070506,0.02291638,0.004714531,0.0001160501],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.05024914,0.0009429575,0.9450548,0.0005241806,0.0000946505,0.000057879,0.0002766345,0.00171038,0.00108948],"genre_scores_gemma":[0.2207526,0.00153387,0.7747942,0.0001749536,0.00004857391,0.000257095,0.0004219206,0.001105571,0.0009112009],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.007046115,"threshold_uncertainty_score":0.03726387,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.009056581071874953,"score_gpt":0.2652517979568751,"score_spread":0.2561952168850001,"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."}}