data_7299 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Mouse Cripto CFC domain solution structure ; _BMRB_accession_number 7299 _BMRB_flat_file_name bmr7299.str _Entry_type original _Submission_date 2006-09-11 _Accession_date 2006-10-09 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'NMR solution structure of synthetic CFC domain from mouse Cripto' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Calvanese Luisa . . 2 Saporito Angela . . 3 Marasco Daniela . . 4 D'Auria Gabriella . . 5 Minchiotti Gabriella . . 6 Pedone Carlo . . 7 Paolillo Livio . . 8 Falcigno Lucia . . 9 Ruvo Menotti . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 207 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-03-06 original author . stop_ _Original_release_date 2007-03-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of mouse Cripto CFC domain and its inactive variant Trp107Ala' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17125258 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Calvanese Luisa . . 2 Saporito Angela . . 3 Marasco Daniela . . 4 D'Auria Gabriella . . 5 Minchiotti Gabriella . . 6 Pedone Carlo . . 7 Paolillo Livio . . 8 Falcigno Lucia . . 9 Ruvo Menotti . . stop_ _Journal_abbreviation 'J. Med. Chem.' _Journal_volume 49 _Journal_issue 24 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7054 _Page_last 7062 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name cfc _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Mouse Cripto CFC Domain' $CFC stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details monomer save_ ######################## # Monomeric polymers # ######################## save_CFC _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CFC _Molecular_mass . _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'CFC binds ALK4 receptor' 'Involved in tumor progression' stop_ _Details ; SS bond C99-C117 SS bond C115-C124 SS bond C112-C133 ; ############################## # Polymer residue sequence # ############################## _Residue_count 41 _Mol_residue_sequence ; XKEHCGSILHGTWLPKKCSL CRCWHGQLHCLIQTFLPGCD X ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 96 ACE 2 96 LYS 3 97 GLU 4 98 HIS 5 99 CYS 6 100 GLY 7 101 SER 8 102 ILE 9 103 LEU 10 104 HIS 11 105 GLY 12 106 THR 13 107 TRP 14 108 LEU 15 109 PRO 16 110 LYS 17 111 LYS 18 112 CYS 19 113 SER 20 114 LEU 21 115 CYS 22 116 ARG 23 117 CYS 24 118 TRP 25 119 HIS 26 120 GLY 27 121 GLN 28 122 LEU 29 123 HIS 30 124 CYS 31 125 LEU 32 126 ILE 33 127 GLN 34 128 THR 35 129 PHE 36 130 LEU 37 131 PRO 38 132 GLY 39 133 CYS 40 134 ASP 41 134 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2J5H "Nmr Analysis Of Mouse Cripto Cfc Domain" 94.87 41 97.30 97.30 4.16e-16 DBJ BAE21807 "unnamed protein product [Mus musculus]" 94.87 171 97.30 97.30 8.95e-17 GB AAA37459 "cripto [Mus musculus]" 94.87 171 97.30 97.30 9.04e-17 GB AAH52646 "Tdgf1 protein [Mus musculus]" 94.87 171 97.30 97.30 9.82e-17 GB EDK97205 "mCG1037923 [Mus musculus]" 94.87 171 97.30 97.30 9.13e-17 GB EDL08985 "teratocarcinoma-derived growth factor [Mus musculus]" 94.87 171 97.30 97.30 9.04e-17 REF NP_035692 "teratocarcinoma-derived growth factor precursor [Mus musculus]" 94.87 171 97.30 97.30 9.82e-17 REF XP_006512112 "PREDICTED: teratocarcinoma-derived growth factor isoform X1 [Mus musculus]" 94.87 137 97.30 97.30 1.17e-16 SP P51865 "RecName: Full=Teratocarcinoma-derived growth factor; AltName: Full=Cripto growth factor; AltName: Full=Epidermal growth factor-" 94.87 171 97.30 97.30 9.04e-17 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_ACE _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'ACETYL GROUP' _BMRB_code . _PDB_code ACE _Standard_residue_derivative . _Molecular_mass 44.053 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Oct 11 12:43:10 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? O O O . 0 . ? CH3 CH3 C . 0 . ? H H H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB C O ? ? SING C CH3 ? ? SING C H ? ? SING CH3 H1 ? ? SING CH3 H2 ? ? SING CH3 H3 ? ? stop_ save_ save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'AMINO GROUP' _BMRB_code . _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Oct 11 12:44:07 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N HN1 ? ? SING N HN2 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CFC Mouse 10090 Eukaryota Metazoa Mus musculus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $CFC 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Saveframe_category sample _Sample_type solution _Details 'H2O/D2O 90/10, TSP, pH 6' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CFC 1.5 mM . H2O 90 % . D2O 10 % . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_700_MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label $sample save_ save_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample save_ save_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label $sample save_ save_TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _BMRB_pulse_sequence_accession_number . _Details '100ms, 200ms, and 300ms.' save_ save_DQF-COSY _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_solution _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6 . pH temperature 298 0.2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio TSP H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_CFC-chemshift _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label TOCSY NOESY DQF-COSY stop_ loop_ _Sample_label $sample stop_ _Sample_conditions_label $solution _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'Mouse Cripto CFC Domain' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 96 2 LYS H H 8.200 0.01 1 2 96 2 LYS HA H 4.240 0.01 1 3 96 2 LYS HB2 H 1.440 0.01 2 4 96 2 LYS HG2 H 1.810 0.01 2 5 96 2 LYS HD2 H 1.720 0.01 2 6 96 2 LYS HE3 H 3.040 0.01 2 7 96 2 LYS HE2 H 7.750 0.01 2 8 97 3 GLU H H 8.330 0.01 1 9 97 3 GLU HA H 4.170 0.01 1 10 97 3 GLU HB2 H 1.880 0.01 2 11 97 3 GLU HB3 H 1.970 0.01 2 12 97 3 GLU HG2 H 1.410 0.01 2 13 97 3 GLU HG3 H 1.670 0.01 2 14 98 4 HIS HA H 5.100 0.01 1 15 98 4 HIS HB2 H 3.050 0.01 2 16 98 4 HIS HB3 H 3.260 0.01 2 17 98 4 HIS HD2 H 8.070 0.01 1 18 98 4 HIS HE1 H 7.080 0.01 1 19 99 5 CYS H H 8.950 0.01 1 20 99 5 CYS HA H 4.910 0.01 1 21 99 5 CYS HB2 H 2.990 0.01 2 22 99 5 CYS HB3 H 3.170 0.01 2 23 100 6 GLY H H 8.300 0.01 1 24 100 6 GLY HA2 H 3.900 0.01 2 25 100 6 GLY HA3 H 3.980 0.01 2 26 101 7 SER H H 8.750 0.01 1 27 101 7 SER HA H 4.350 0.01 1 28 101 7 SER HB2 H 3.900 0.01 2 29 101 7 SER HB3 H 4.000 0.01 2 30 102 8 ILE H H 7.650 0.01 1 31 102 8 ILE HA H 4.200 0.01 1 32 102 8 ILE HB H 2.120 0.01 1 33 102 8 ILE HG12 H 1.300 0.01 1 34 102 8 ILE HG13 H 1.560 0.01 1 35 102 8 ILE HG2 H 0.910 0.01 1 36 102 8 ILE HD1 H 0.890 0.01 1 37 103 9 LEU H H 8.020 0.01 1 38 103 9 LEU HA H 4.330 0.01 1 39 103 9 LEU HB2 H 1.520 0.01 2 40 103 9 LEU HG H 1.610 0.01 1 41 103 9 LEU HD1 H 0.840 0.01 2 42 104 10 HIS H H 8.020 0.01 1 43 104 10 HIS HA H 3.930 0.01 1 44 104 10 HIS HB2 H 2.750 0.01 2 45 104 10 HIS HB3 H 3.240 0.01 2 46 104 10 HIS HD2 H 8.200 0.01 1 47 104 10 HIS HE1 H 6.600 0.01 1 48 105 11 GLY H H 9.020 0.01 1 49 105 11 GLY HA2 H 4.900 0.01 2 50 106 12 THR H H 7.600 0.01 1 51 106 12 THR HA H 3.900 0.01 1 52 106 12 THR HB H 4.370 0.01 1 53 106 12 THR HG2 H 1.270 0.01 1 54 107 13 TRP HA H 5.400 0.01 1 55 107 13 TRP HB2 H 2.980 0.01 2 56 107 13 TRP HB3 H 3.120 0.01 2 57 107 13 TRP HD1 H 7.240 0.01 1 58 107 13 TRP HE1 H 10.100 0.01 1 59 107 13 TRP HE3 H 7.300 0.01 1 60 107 13 TRP HZ2 H 7.080 0.01 1 61 107 13 TRP HZ3 H 6.890 0.01 1 62 107 13 TRP HH2 H 7.380 0.01 1 63 108 14 LEU H H 9.330 0.01 1 64 108 14 LEU HA H 5.000 0.01 1 65 108 14 LEU HB2 H 1.420 0.01 2 66 108 14 LEU HB3 H 1.680 0.01 2 67 108 14 LEU HG H 1.520 0.01 1 68 108 14 LEU HD1 H 0.940 0.01 2 69 108 14 LEU HD2 H 0.880 0.01 2 70 109 15 PRO HA H 4.870 0.01 1 71 109 15 PRO HB2 H 2.090 0.01 2 72 109 15 PRO HB3 H 2.380 0.01 2 73 109 15 PRO HG2 H 2.180 0.01 2 74 109 15 PRO HG3 H 2.300 0.01 2 75 109 15 PRO HD2 H 3.820 0.01 2 76 109 15 PRO HD3 H 3.940 0.01 2 77 110 16 LYS H H 8.400 0.01 1 78 110 16 LYS HA H 4.590 0.01 1 79 110 16 LYS HB2 H 1.700 0.01 2 80 110 16 LYS HB3 H 1.920 0.01 2 81 110 16 LYS HG2 H 1.370 0.01 2 82 110 16 LYS HD2 H 1.920 0.01 2 83 110 16 LYS HE2 H 3.040 0.01 2 84 110 16 LYS HZ H 7.750 0.01 1 85 111 17 LYS H H 8.260 0.01 1 86 111 17 LYS HA H 4.270 0.01 1 87 111 17 LYS HB2 H 1.760 0.01 2 88 111 17 LYS HG2 H 1.460 0.01 2 89 111 17 LYS HD2 H 1.760 0.01 2 90 111 17 LYS HE2 H 3.040 0.01 2 91 111 17 LYS HZ H 7.750 0.01 1 92 112 18 CYS H H 8.490 0.01 1 93 112 18 CYS HA H 4.620 0.01 1 94 112 18 CYS HB2 H 2.710 0.01 2 95 113 19 SER H H 7.750 0.01 1 96 113 19 SER HA H 4.980 0.01 1 97 113 19 SER HB2 H 3.590 0.01 2 98 113 19 SER HB3 H 3.720 0.01 2 99 114 20 LEU H H 8.150 0.01 1 100 114 20 LEU HA H 4.390 0.01 1 101 114 20 LEU HB2 H 1.560 0.01 2 102 114 20 LEU HG H 1.560 0.01 1 103 114 20 LEU HD1 H 0.900 0.01 2 104 115 21 CYS H H 8.530 0.01 1 105 115 21 CYS HA H 5.840 0.01 1 106 115 21 CYS HB2 H 2.630 0.01 2 107 115 21 CYS HB3 H 3.310 0.01 2 108 116 22 ARG H H 9.020 0.01 1 109 116 22 ARG HA H 4.810 0.01 1 110 116 22 ARG HB2 H 1.740 0.01 2 111 116 22 ARG HG2 H 1.340 0.01 2 112 116 22 ARG HG3 H 1.460 0.01 2 113 116 22 ARG HD2 H 3.120 0.01 2 114 116 22 ARG HE H 7.220 0.01 1 115 117 23 CYS H H 8.420 0.01 1 116 117 23 CYS HA H 4.990 0.01 1 117 117 23 CYS HB2 H 2.650 0.01 2 118 117 23 CYS HB3 H 3.030 0.01 2 119 118 24 TRP H H 9.620 0.01 1 120 118 24 TRP HA H 5.200 0.01 1 121 118 24 TRP HB2 H 2.650 0.01 2 122 118 24 TRP HB3 H 3.410 0.01 2 123 118 24 TRP HD1 H 7.630 0.01 1 124 118 24 TRP HE1 H 10.400 0.01 1 125 118 24 TRP HE3 H 7.250 0.01 1 126 118 24 TRP HZ2 H 7.380 0.01 1 127 118 24 TRP HZ3 H 6.900 0.01 1 128 118 24 TRP HH2 H 7.080 0.01 1 129 119 25 HIS H H 8.580 0.01 1 130 119 25 HIS HA H 4.310 0.01 1 131 119 25 HIS HB2 H 3.380 0.01 2 132 119 25 HIS HD2 H 8.040 0.01 1 133 119 25 HIS HE1 H 6.550 0.01 1 134 120 26 GLY HA2 H 3.510 0.01 2 135 120 26 GLY HA3 H 4.130 0.01 2 136 121 27 GLN H H 7.570 0.01 1 137 121 27 GLN HA H 4.590 0.01 1 138 121 27 GLN HB2 H 2.030 0.01 2 139 121 27 GLN HB3 H 2.230 0.01 2 140 121 27 GLN HG2 H 1.910 0.01 2 141 121 27 GLN HG3 H 2.310 0.01 2 142 121 27 GLN HE21 H 8.400 0.01 2 143 121 27 GLN HE22 H 6.740 0.01 2 144 122 28 LEU H H 8.680 0.01 1 145 122 28 LEU HA H 4.750 0.01 1 146 122 28 LEU HB2 H 1.510 0.01 2 147 122 28 LEU HG H 1.510 0.01 1 148 122 28 LEU HD1 H 0.810 0.01 2 149 123 29 HIS HA H 4.830 0.01 1 150 123 29 HIS HB2 H 2.800 0.01 2 151 123 29 HIS HB3 H 3.370 0.01 2 152 123 29 HIS HD2 H 8.540 0.01 1 153 124 30 CYS HA H 5.520 0.01 1 154 124 30 CYS HB2 H 2.780 0.01 2 155 124 30 CYS HB3 H 3.100 0.01 2 156 125 31 LEU H H 8.950 0.01 1 157 125 31 LEU HA H 5.020 0.01 1 158 125 31 LEU HB2 H 1.760 0.01 2 159 125 31 LEU HB3 H 1.800 0.01 2 160 125 31 LEU HG H 1.920 0.01 1 161 125 31 LEU HD1 H 1.140 0.01 2 162 126 32 ILE HA H 4.560 0.01 1 163 126 32 ILE HB H 2.200 0.01 2 164 126 32 ILE HG12 H 1.980 0.01 1 165 126 32 ILE HG13 H 1.980 0.01 1 166 126 32 ILE HG2 H 2.120 0.01 1 167 126 32 ILE HD1 H 3.810 0.01 1 168 127 33 GLN H H 8.550 0.01 1 169 127 33 GLN HA H 4.300 0.01 1 170 127 33 GLN HB2 H 2.760 0.01 2 171 127 33 GLN HG2 H 1.970 0.01 2 172 127 33 GLN HG3 H 2.240 0.01 2 173 127 33 GLN HE21 H 7.530 0.01 2 174 127 33 GLN HE22 H 6.880 0.01 2 175 128 34 THR H H 8.080 0.01 1 176 128 34 THR HA H 4.360 0.01 1 177 128 34 THR HB H 4.220 0.01 1 178 128 34 THR HG2 H 1.180 0.01 1 179 129 35 PHE HA H 4.140 0.01 1 180 129 35 PHE HB2 H 3.060 0.01 2 181 129 35 PHE HB3 H 3.260 0.01 2 182 129 35 PHE HD1 H 7.380 0.01 3 183 129 35 PHE HE1 H 7.590 0.01 3 184 129 35 PHE HZ H 7.480 0.01 1 185 130 36 LEU H H 7.510 0.01 1 186 130 36 LEU HA H 4.640 0.01 1 187 130 36 LEU HB2 H 1.550 0.01 2 188 130 36 LEU HG H 1.550 0.01 1 189 130 36 LEU HD1 H 0.920 0.01 2 190 130 36 LEU HD2 H 0.870 0.01 2 191 131 37 PRO HA H 4.370 0.01 1 192 131 37 PRO HB2 H 2.080 0.01 2 193 131 37 PRO HB3 H 2.400 0.01 2 194 131 37 PRO HG2 H 1.960 0.01 2 195 131 37 PRO HG3 H 2.310 0.01 2 196 131 37 PRO HD2 H 3.620 0.01 2 197 131 37 PRO HD3 H 3.930 0.01 2 198 132 38 GLY H H 8.860 0.01 1 199 132 38 GLY HA2 H 3.860 0.01 2 200 132 38 GLY HA3 H 4.200 0.01 2 201 133 39 CYS H H 7.830 0.01 1 202 133 39 CYS HA H 4.850 0.01 1 203 133 39 CYS HB2 H 2.940 0.01 2 204 133 39 CYS HB3 H 3.130 0.01 2 205 134 40 ASP HA H 4.610 0.01 1 206 134 40 ASP HB2 H 2.780 0.01 2 207 134 41 NH2 HN1 H 8.580 0.01 1 stop_ save_