{"id":"W208845865","doi":"10.1023/a:1011933020122","title":"Direct structure refinement of high molecular weight proteins against residual dipolar couplings and carbonyl chemical shift changes upon alignment: an application to maltose binding protein","year":2001,"lang":"en","type":"article","venue":"Journal of Biomolecular NMR","topic":"Enzyme Structure and Function","field":"Materials Science","cited_by":55,"is_retracted":false,"has_abstract":false,"ca_institutions":"Hospital for Sick Children; University of Toronto; University Health Network","funders":"AstraZeneca","keywords":"Chemistry; Residual dipolar coupling; Molecular dynamics; Maltose-binding protein; Crystallography; Dipole; Computational chemistry; Biophysics; Chemical physics; Biochemistry; Organic chemistry","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":[0.0004834947,0.0002344982,0.0003720128,0.0002454155,0.00008216944,0.00006452746,0.0002542869,0.0001551621,0.00002956766],"category_scores_gemma":[0.00006073798,0.0001936423,0.00005578189,0.0003513008,0.00005920443,0.0001466586,0.00008608306,0.000153742,0.000001697629],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00009513636,"about_ca_system_score_gemma":0.0000554035,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00008013726,"about_ca_topic_score_gemma":0.00003451818,"domain_scores_codex":[0.9981153,0.00009004686,0.0005062908,0.0003525767,0.0006434889,0.0002922762],"domain_scores_gemma":[0.9987448,0.00001036254,0.0005286542,0.0003164063,0.0001828006,0.0002170073],"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":[0.0002577056,0.00005771601,0.00006099085,0.00005620841,0.00003477513,0.00006341563,0.000215785,0.00007292187,0.9971237,0.0002727151,0.0000145638,0.001769561],"study_design_scores_gemma":[0.0006210383,0.0006181744,0.0002026125,0.0001483035,0.00006958146,0.00005819993,0.00003840859,0.00004643229,0.9967529,0.0002986907,0.0009368175,0.0002088841],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9918545,0.0004056376,0.006288449,0.0006579666,0.000107371,0.0005855119,0.00003753514,0.00002030011,0.00004272668],"genre_scores_gemma":[0.9921132,0.00003403593,0.007400882,0.0001295575,0.0002384721,0.00001944221,0.00002388621,0.00003101556,0.000009546325],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001560677,"threshold_uncertainty_score":0.7896505,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005282980910566437,"score_gpt":0.2243560738540145,"score_spread":0.2190730929434481,"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."}}