DAOTHER-9317: Retrieve BMRB chemical shift statitics of ILE:MG/MD

wwPDB · May 9, 2024 · 08b94fd · 08b94fd
1 parent 6f52dc0
commit 08b94fd
Show file tree

Hide file tree

Showing 4 changed files with 17 additions and 1 deletion.
diff --git a/wwpdb/utils/nmr/BMRBChemShiftStat.py b/wwpdb/utils/nmr/BMRBChemShiftStat.py
@@ -808,7 +808,13 @@ def loadStatFromCsvFile(self, file_name, primary_th, secondary_th=None, comp_id_
 
                 _atom_id = row['atom_id']
 
-                if comp_id == 'THR' and _atom_id == 'MG':
+                if comp_id == 'ILE':
+                    if _atom_id == 'MG':
+                        _atom_id = 'MG2'
+                    elif _atom_id == 'MD':
+                        _atom_id = 'MD1'
+
+                elif comp_id == 'THR' and _atom_id == 'MG':
                     _atom_id = 'MG2'
 
                 # methyl proton group
@@ -1121,6 +1127,12 @@ def loadStatFromCsvFile(self, file_name, primary_th, secondary_th=None, comp_id_
 
                 _atom_id = row['atom_id']
 
+                if comp_id == 'ILE':
+                    if _atom_id == 'MG':
+                        _atom_id = 'MG2'
+                    elif _atom_id == 'MD':
+                        _atom_id = 'MD1'
+
                 if comp_id == 'THR' and _atom_id == 'MG':
                     _atom_id = 'MG2'
 

diff --git a/wwpdb/utils/nmr/bmrb_cs_stat/aa_filt.pkl b/wwpdb/utils/nmr/bmrb_cs_stat/aa_filt.pkl
diff --git a/wwpdb/utils/nmr/bmrb_cs_stat/aa_full.pkl b/wwpdb/utils/nmr/bmrb_cs_stat/aa_full.pkl
diff --git a/wwpdb/utils/tests-nmr/test_BMRBChemShiftStat.py b/wwpdb/utils/tests-nmr/test_BMRBChemShiftStat.py
@@ -179,6 +179,10 @@ def test_doh_hn1(self):
     def test_daother_9317(self):
         self.assertEqual([stat['atom_id'] for stat in self.bmrb_cs_stat.get('MEA') if 'avg' in stat], ['H', 'HA', 'HB1', 'HB2', 'HD1', 'HD2', 'HE1', 'HE2'])
 
+    def test_get_ile_cs_stat(self):
+        self.assertEqual([stat['atom_id'] for stat in self.bmrb_cs_stat.get('ILE') if 'avg' in stat and stat['desc'] == 'methyl' and stat['atom_id'][0] == 'H'],
+                         ['HD11', 'HD12', 'HD13', 'HG21', 'HG22', 'HG23'])
+
 
 if __name__ == '__main__':
     unittest.main()