data_18205 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; PDZ Domain of CAL (Cystic Fibrosis Transmembrane Regulator-Associated Ligand) ; _BMRB_accession_number 18205 _BMRB_flat_file_name bmr18205.str _Entry_type original _Submission_date 2012-01-20 _Accession_date 2012-01-20 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Piserchio Andrea . . 2 Fellows Abigail . . 3 Maden Dean R. . 4 Mierke Dale F. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 222 "15N chemical shifts" 79 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-09-02 update BMRB 'update ambiguity codes' 2012-03-02 original author 'original release' stop_ _Original_release_date 2015-09-02 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Association of the cystic fibrosis transmembrane regulator with CAL: structural features and molecular dynamics. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16331976 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Piserchio Andrea . . 2 Fellows Abigail . . 3 Madden Dean R. . 4 Mierke Dale F. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 44 _Journal_issue 49 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 16158 _Page_last 16166 _Year 2005 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'PDZ Domain of CAL and C-terminus of the CFTR' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PDZ Domain of CAL' $PDZ-dom_CAL 'C-terminus of the CFTR' $C-term_CFTR stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PDZ-dom_CAL _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'PDZ Domain of CAL' _Molecular_mass 9256.696 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 112 _Mol_residue_sequence ; HHHHHHHHHHSSGHIEGRHM ENLYFQGIRKVLLLKEDHEG LGISITGGKEHGVPILISEI HPGQPADRCGGLHVGDAILA VNGVNLRDTKHKEAVTILSQ QRGEIEFEVVYV ; loop_ _Residue_seq_code _Residue_label 1 HIS 2 HIS 3 HIS 4 HIS 5 HIS 6 HIS 7 HIS 8 HIS 9 HIS 10 HIS 11 SER 12 SER 13 GLY 14 HIS 15 ILE 16 GLU 17 GLY 18 ARG 19 HIS 20 MET 21 GLU 22 ASN 23 LEU 24 TYR 25 PHE 26 GLN 27 GLY 28 ILE 29 ARG 30 LYS 31 VAL 32 LEU 33 LEU 34 LEU 35 LYS 36 GLU 37 ASP 38 HIS 39 GLU 40 GLY 41 LEU 42 GLY 43 ILE 44 SER 45 ILE 46 THR 47 GLY 48 GLY 49 LYS 50 GLU 51 HIS 52 GLY 53 VAL 54 PRO 55 ILE 56 LEU 57 ILE 58 SER 59 GLU 60 ILE 61 HIS 62 PRO 63 GLY 64 GLN 65 PRO 66 ALA 67 ASP 68 ARG 69 CYS 70 GLY 71 GLY 72 LEU 73 HIS 74 VAL 75 GLY 76 ASP 77 ALA 78 ILE 79 LEU 80 ALA 81 VAL 82 ASN 83 GLY 84 VAL 85 ASN 86 LEU 87 ARG 88 ASP 89 THR 90 LYS 91 HIS 92 LYS 93 GLU 94 ALA 95 VAL 96 THR 97 ILE 98 LEU 99 SER 100 GLN 101 GLN 102 ARG 103 GLY 104 GLU 105 ILE 106 GLU 107 PHE 108 GLU 109 VAL 110 VAL 111 TYR 112 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-16 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 2DC2 "Solution Structure Of Pdz Domain" 75.89 103 100.00 100.00 1.33e-50 PDB 2LOB "Pdz Domain Of Cal (Cystic Fibrosis Transmembrane Regulator-Associated Ligand)" 100.00 112 100.00 100.00 5.66e-71 PDB 4E34 "Crystal Structure Of Cftr Associated Ligand (cal) Pdz Domain Bound To Ical36 (ansrwptsii) Peptide" 75.89 87 100.00 100.00 4.83e-51 PDB 4E35 "Crystal Structure Of Cftr Associated Ligand (cal) Pdz Domain Bound To Ical36-l (ansrwptsil) Peptide" 75.89 87 100.00 100.00 4.83e-51 PDB 4JOE "Cftr Associated Ligand (cal) Pdz Domain Bound To Peptide A-ical36 (ansraptsii)" 75.89 87 100.00 100.00 4.83e-51 PDB 4JOF "Cftr Associated Ligand (cal) Pdz Domain Bound To Peptide L-ical36 (ansrlptsii)" 75.89 87 100.00 100.00 4.83e-51 PDB 4JOG "Cftr Associated Ligand (cal) Pdz Domain Bound To Peptide V-ical36 (ansrvptsii)" 75.89 87 100.00 100.00 4.83e-51 PDB 4JOH "Cftr Associated Ligand (cal) Pdz Domain Bound To Peptide H-ical36 (ansrhptsii)" 75.89 87 100.00 100.00 4.83e-51 PDB 4JOJ "Cftr Associated Ligand (cal) Domain Bound To Peptide F-ical36 (ansrfptsii)" 75.89 87 100.00 100.00 4.83e-51 PDB 4JOK "Cftr Associated Ligand (cal) Pdz Domain Bound To Peptide Y-ical36 (ansryptsii)" 75.89 87 100.00 100.00 4.83e-51 PDB 4JOP "Cftr Associated Ligand (cal) Pdz Bound To Hpv16 E6 Oncoprotein C- Terminal Peptide (trretql)" 75.89 87 100.00 100.00 4.83e-51 PDB 4JOR "Cftr Associated Ligand (cal) Pdz Domain Bound To Hpv18 E6 Oncoprotein C-terminal Peptide (rlqrrretqv)" 75.89 87 100.00 100.00 4.83e-51 PDB 4K6Y "Cftr Associated Ligand (cal) Pdz Domain Bound To Peptide Ical36-q (ansrwqtsii)" 75.89 87 100.00 100.00 4.83e-51 PDB 4K72 "Cftr Associated Ligand (cal) Pdz Domain Bound To Peptide Ical36-vqd (ansrvqdsii)" 75.89 87 100.00 100.00 4.83e-51 PDB 4K75 "Cftr Associated Ligand (cal) Pdz Domain Bound To Peptide Ical36-qdtrl (ansrwqdtrl)" 75.89 87 98.82 98.82 2.11e-49 PDB 4K76 "Cftr Associated Ligand (cal) Pdz Domain Bound To Peptide Ical36-trl (ansrwpttrl)" 75.89 87 100.00 100.00 4.83e-51 PDB 4K78 "Cftr Associated Ligand (cal) E317a Pdz Domain Bound To Peptide Ical36- Qdtrl (ansrwqdtrl)" 75.89 87 97.65 97.65 8.94e-49 PDB 4Q6H "Cftr Associated Ligand (cal) Bound To Last 6 Residues Of Cftr (decameric Peptide: Ical36vqdtrl)" 75.89 87 100.00 100.00 4.83e-51 PDB 4Q6S "Cftr Associated Ligand (cal) Pdz Bound To Biotinylated Peptide Bt-l- Ical36" 75.89 87 100.00 100.00 4.83e-51 DBJ BAB69946 "golgi associated PDZ domain and coiled-coil motif containing protein [Mus musculus]" 75.89 455 100.00 100.00 1.03e-48 DBJ BAC26958 "unnamed protein product [Mus musculus]" 75.89 403 100.00 100.00 1.37e-49 DBJ BAC27058 "unnamed protein product [Mus musculus]" 75.89 463 100.00 100.00 1.09e-48 DBJ BAC27951 "unnamed protein product [Mus musculus]" 75.89 463 100.00 100.00 1.09e-48 EMBL CAH90325 "hypothetical protein [Pongo abelii]" 75.89 462 97.65 100.00 1.20e-47 GB AAG00571 "PIST [Mus musculus]" 75.89 455 100.00 100.00 1.03e-48 GB AAG00572 "PIST [Homo sapiens]" 75.89 462 100.00 100.00 1.14e-48 GB AAH09553 "Golgi associated PDZ and coiled-coil motif containing [Homo sapiens]" 75.89 454 100.00 100.00 1.08e-48 GB AAH51171 "Golgi associated PDZ and coiled-coil motif containing [Mus musculus]" 75.89 455 100.00 100.00 1.03e-48 GB AAI68160 "Golgi associated PDZ and coiled-coil motif containing [Rattus norvegicus]" 75.89 308 98.82 100.00 1.22e-49 PRF 1611455A "ros1 gene" 75.89 310 100.00 100.00 2.60e-49 REF NP_001017408 "Golgi-associated PDZ and coiled-coil motif-containing protein isoform b [Homo sapiens]" 75.89 454 100.00 100.00 1.08e-48 REF NP_001101101 "golgi-associated PDZ and coiled-coil motif-containing protein [Rattus norvegicus]" 75.89 308 98.82 100.00 1.22e-49 REF NP_001125151 "Golgi-associated PDZ and coiled-coil motif-containing protein [Pongo abelii]" 75.89 462 97.65 100.00 1.20e-47 REF NP_001186201 "Golgi-associated PDZ and coiled-coil motif-containing protein isoform a [Mus musculus]" 75.89 463 100.00 100.00 1.09e-48 REF NP_001193086 "golgi-associated PDZ and coiled-coil motif-containing protein [Bos taurus]" 75.89 463 100.00 100.00 7.35e-49 SP Q5RD32 "RecName: Full=Golgi-associated PDZ and coiled-coil motif-containing protein" 75.89 462 97.65 100.00 1.20e-47 SP Q8BH60 "RecName: Full=Golgi-associated PDZ and coiled-coil motif-containing protein; AltName: Full=PDZ protein interacting specifically" 75.89 463 100.00 100.00 1.09e-48 SP Q9HD26 "RecName: Full=Golgi-associated PDZ and coiled-coil motif-containing protein; AltName: Full=CFTR-associated ligand; AltName: Ful" 75.89 462 100.00 100.00 1.14e-48 TPG DAA26316 "TPA: golgi associated PDZ and coiled-coil motif containing isoform 1 [Bos taurus]" 75.89 463 100.00 100.00 7.35e-49 TPG DAA26317 "TPA: golgi associated PDZ and coiled-coil motif containing isoform 2 [Bos taurus]" 75.89 455 100.00 100.00 5.66e-49 stop_ save_ save_C-term_CFTR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'C-terminus of the CFTR' _Molecular_mass 990.055 _Mol_thiol_state 'not present' _Details . _Residue_count 8 _Mol_residue_sequence ; EEVQDTRL ; loop_ _Residue_seq_code _Residue_label 1 GLU 2 GLU 3 VAL 4 GLN 5 ASP 6 THR 7 ARG 8 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNP P13569-1 CFTR_HUMAN . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PDZ-dom_CAL Human 9606 Eukaryota Metazoa Homo sapiens $C-term_CFTR Human 9606 Eukaryota Metazoa Homo sapiens 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 $PDZ-dom_CAL 'recombinant technology' . Escherichia coli . pHCALP5 $C-term_CFTR 'chemical synthesis' . Escherichia coli . none stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PDZ-dom_CAL 1.0 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 1.0 . M pH 6.8 . pH pressure 1 . atm temperature 310 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'PDZ Domain of CAL' _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 15 15 ILE CA C 54.341 0 . 2 15 15 ILE CG2 C 21.121 0.233 . 3 23 23 LEU CA C 54.335 0.266 . 4 23 23 LEU CB C 39.737 0.029 . 5 24 24 TYR CA C 56.46 0 . 6 24 24 TYR N N 118.865 0.104 . 7 27 27 GLY CA C 42.867 0.091 . 8 28 28 ILE CA C 60.071 0.248 . 9 28 28 ILE CB C 36.21 0 . 10 28 28 ILE CG2 C 16.043 0.121 . 11 28 28 ILE CD1 C 11.688 0.039 . 12 28 28 ILE N N 121.959 0.039 . 13 29 29 ARG CA C 52.419 0.201 . 14 29 29 ARG CB C 29.075 0 . 15 29 29 ARG N N 127.24 0.103 . 16 30 30 LYS CA C 52.616 0.097 . 17 30 30 LYS CB C 31.532 0.067 . 18 30 30 LYS CG C 24.25 0 . 19 30 30 LYS CD C 27.252 0.225 . 20 30 30 LYS CE C 40.048 0.069 . 21 30 30 LYS N N 120.323 0.034 . 22 31 31 VAL CA C 58.956 0.046 . 23 31 31 VAL CB C 34.058 0.102 . 24 31 31 VAL N N 125.472 0.042 . 25 32 32 LEU CA C 51.517 0.089 . 26 32 32 LEU CB C 41.46 0.028 . 27 32 32 LEU CD1 C 22.194 0 . 28 32 32 LEU CD2 C 22.194 0 . 29 32 32 LEU N N 128.344 0.057 . 30 33 33 LEU CA C 52.288 0.167 . 31 33 33 LEU CB C 43.19 0.079 . 32 33 33 LEU CG C 23.924 0 . 33 33 33 LEU CD1 C 24.142 0.007 . 34 33 33 LEU CD2 C 24.071 0 . 35 33 33 LEU N N 127.285 0.03 . 36 34 34 LEU CA C 51.585 0.062 . 37 34 34 LEU CB C 41.323 0.108 . 38 34 34 LEU CD1 C 22.333 0 . 39 34 34 LEU CD2 C 22.333 0 . 40 34 34 LEU N N 125.28 0.041 . 41 35 35 LYS CA C 52.071 0.084 . 42 35 35 LYS CB C 33.892 0.125 . 43 35 35 LYS CD C 27.128 0 . 44 35 35 LYS CE C 39.892 0 . 45 35 35 LYS N N 123.438 0.101 . 46 36 36 GLU CA C 53.582 0 . 47 36 36 GLU N N 125.677 0.053 . 48 38 38 HIS CA C 53.922 0.124 . 49 38 38 HIS CB C 28.061 0 . 50 39 39 GLU CA C 52.726 0.063 . 51 39 39 GLU CB C 30.445 0.04 . 52 39 39 GLU N N 120.209 0.067 . 53 40 40 GLY CA C 41.51 0 . 54 40 40 GLY N N 108.547 0.078 . 55 41 41 LEU CA C 55.039 0 . 56 41 41 LEU CB C 41.972 0.03 . 57 41 41 LEU CD1 C 23.268 0 . 58 41 41 LEU CD2 C 24.509 0.04 . 59 43 43 ILE CA C 56.373 0.134 . 60 43 43 ILE CB C 40.222 0 . 61 43 43 ILE CG2 C 16.358 0.102 . 62 43 43 ILE CD1 C 11.2 0.122 . 63 44 44 SER CA C 55.141 0.066 . 64 44 44 SER N N 117.527 0.087 . 65 45 45 ILE CA C 56.487 0.06 . 66 45 45 ILE CB C 40.757 0.031 . 67 45 45 ILE CG2 C 17.02 0 . 68 45 45 ILE CD1 C 12.419 0.313 . 69 45 45 ILE N N 116.121 0.026 . 70 46 46 THR CA C 56.999 0.093 . 71 46 46 THR CB C 69.003 0.266 . 72 46 46 THR CG2 C 17.593 0 . 73 46 46 THR N N 115.974 0.007 . 74 47 47 GLY CA C 42.89 0.093 . 75 47 47 GLY N N 107.491 0.073 . 76 48 48 GLY CA C 41.819 0.06 . 77 48 48 GLY N N 106.552 0.052 . 78 49 49 LYS CA C 57.163 0.073 . 79 49 49 LYS CB C 31.166 0.187 . 80 49 49 LYS CE C 40.005 0 . 81 49 49 LYS N N 120.57 0.082 . 82 50 50 GLU CA C 56.742 0.221 . 83 50 50 GLU CB C 25.707 0.108 . 84 51 51 HIS CA C 53.198 0.089 . 85 51 51 HIS CB C 30.349 0 . 86 51 51 HIS N N 118.188 0.033 . 87 52 52 GLY CA C 43.849 0.066 . 88 52 52 GLY N N 107.553 0.077 . 89 53 53 VAL CA C 56.056 0.116 . 90 53 53 VAL CB C 32.061 0 . 91 53 53 VAL CG1 C 17.2 0 . 92 53 53 VAL CG2 C 19.719 0 . 93 53 53 VAL N N 112.183 0.046 . 94 54 54 PRO CA C 59.991 0.023 . 95 54 54 PRO CB C 30.505 0 . 96 54 54 PRO CD C 48.685 0.103 . 97 55 55 ILE CA C 56.84 0.081 . 98 55 55 ILE CB C 32.341 0.186 . 99 55 55 ILE CG2 C 16.793 0.03 . 100 55 55 ILE CD1 C 7.101 0.064 . 101 55 55 ILE N N 118.06 0.069 . 102 56 56 LEU CA C 50.633 0.164 . 103 56 56 LEU CB C 43.818 0.078 . 104 56 56 LEU CD1 C 22.055 0.038 . 105 56 56 LEU CD2 C 23.709 0.034 . 106 56 56 LEU N N 128.674 0.051 . 107 57 57 ILE CA C 60.895 0.061 . 108 57 57 ILE CB C 34.806 0.012 . 109 57 57 ILE CG2 C 16.002 0.009 . 110 57 57 ILE CD1 C 11.871 0.002 . 111 57 57 ILE N N 119.781 0.061 . 112 58 58 SER CA C 56.128 0.089 . 113 58 58 SER CB C 62.471 0.042 . 114 58 58 SER N N 125.216 0.092 . 115 59 59 GLU CA C 54.405 0.194 . 116 59 59 GLU CB C 32.308 0.102 . 117 59 59 GLU CG C 34.14 0 . 118 59 59 GLU N N 119.507 0.144 . 119 60 60 ILE CA C 56.995 0.054 . 120 60 60 ILE CB C 36.345 0.01 . 121 60 60 ILE CG2 C 15.058 0 . 122 60 60 ILE CD1 C 10.645 0.082 . 123 60 60 ILE N N 123.253 0.079 . 124 61 61 HIS CA C 51.619 0.001 . 125 61 61 HIS CB C 28.154 0 . 126 61 61 HIS N N 127.96 0.059 . 127 62 62 PRO CA C 61.825 0.112 . 128 62 62 PRO CB C 29.757 0.013 . 129 62 62 PRO CG C 25.68 0 . 130 62 62 PRO CD C 49.523 0 . 131 63 63 GLY CA C 43.396 0.123 . 132 63 63 GLY N N 113 0.046 . 133 64 64 GLN CA C 53.359 0.109 . 134 64 64 GLN N N 120.18 0.04 . 135 64 64 GLN NE2 N 112.379 0 . 136 65 65 PRO CA C 66.193 0.127 . 137 65 65 PRO CB C 29.663 0.098 . 138 66 66 ALA CA C 53 0.321 . 139 66 66 ALA CB C 16.724 0.054 . 140 66 66 ALA N N 118.252 0.081 . 141 67 67 ASP CA C 54.295 0.189 . 142 67 67 ASP CB C 40.741 0.129 . 143 67 67 ASP N N 122.174 0.04 . 144 68 68 ARG CA C 57.101 0.034 . 145 68 68 ARG CB C 28.636 0.241 . 146 68 68 ARG N N 114.787 0.059 . 147 69 69 CYS CA C 57.52 0.088 . 148 69 69 CYS CB C 25.385 0 . 149 69 69 CYS N N 113.352 0.058 . 150 70 70 GLY CA C 44.152 0.141 . 151 70 70 GLY N N 108.658 0.062 . 152 71 71 GLY CA C 42.611 0.037 . 153 71 71 GLY N N 105.7 0.047 . 154 72 72 LEU CA C 50.572 0.125 . 155 72 72 LEU CB C 43.132 0.134 . 156 72 72 LEU CD1 C 21.993 0 . 157 72 72 LEU CD2 C 23.339 0.146 . 158 72 72 LEU N N 118.948 0.133 . 159 73 73 HIS CA C 52.157 0.035 . 160 73 73 HIS CB C 30.667 0.038 . 161 73 73 HIS N N 120.035 0.041 . 162 74 74 VAL CA C 63.204 0.075 . 163 74 74 VAL CB C 28.886 0.052 . 164 74 74 VAL CG1 C 20.741 0 . 165 74 74 VAL CG2 C 18.977 0 . 166 74 74 VAL N N 121.892 0.021 . 167 75 75 GLY CA C 42.4 0.14 . 168 75 75 GLY N N 116.308 0.009 . 169 76 76 ASP CA C 53.443 0.023 . 170 76 76 ASP CB C 39.744 0.071 . 171 76 76 ASP N N 119.933 0.081 . 172 77 77 ALA CA C 47.525 0.022 . 173 77 77 ALA CB C 17.679 0 . 174 77 77 ALA N N 122.682 0.165 . 175 78 78 ILE CA C 58.888 0.049 . 176 78 78 ILE CB C 35.712 0.163 . 177 78 78 ILE CG2 C 17.872 0 . 178 78 78 ILE CD1 C 13.519 0.166 . 179 78 78 ILE N N 119.564 0.081 . 180 79 79 LEU CA C 53.417 0.08 . 181 79 79 LEU CB C 39.43 0.062 . 182 79 79 LEU N N 126.215 0.134 . 183 80 80 ALA CA C 49.619 0.088 . 184 80 80 ALA CB C 20.198 0.062 . 185 80 80 ALA N N 116.961 0.068 . 186 81 81 VAL CA C 56.15 0.077 . 187 81 81 VAL CB C 32.135 0.018 . 188 81 81 VAL CG1 C 20.165 0.01 . 189 81 81 VAL CG2 C 18.052 0 . 190 81 81 VAL N N 115.533 0.028 . 191 82 82 ASN CA C 51.274 0.083 . 192 82 82 ASN CB C 35.078 0 . 193 82 82 ASN N N 126.719 0.04 . 194 83 83 GLY CA C 43.097 0.039 . 195 83 83 GLY N N 102.614 0.074 . 196 84 84 VAL CA C 60.305 0.139 . 197 84 84 VAL CB C 28.838 0.073 . 198 84 84 VAL N N 124.896 0.041 . 199 85 85 ASN CA C 51.954 0.046 . 200 85 85 ASN CB C 36.594 0.064 . 201 85 85 ASN N N 125.676 0.064 . 202 86 86 LEU CA C 51.655 0.065 . 203 86 86 LEU CB C 41.02 0.108 . 204 86 86 LEU CD1 C 23.902 0.044 . 205 86 86 LEU N N 126.803 0.124 . 206 87 87 ARG CA C 56.596 0.038 . 207 87 87 ARG N N 122.878 0.085 . 208 88 88 ASP CA C 51.537 0.087 . 209 88 88 ASP CB C 39.076 0 . 210 88 88 ASP N N 117.719 0 . 211 89 89 THR CA C 59.675 0.062 . 212 89 89 THR CB C 68.534 0 . 213 89 89 THR CG2 C 20.513 0 . 214 89 89 THR N N 110.895 0.093 . 215 90 90 LYS CA C 54.57 0.086 . 216 90 90 LYS CD C 27.124 0 . 217 90 90 LYS N N 124.873 0.084 . 218 91 91 HIS CA C 60.761 0.1 . 219 91 91 HIS CB C 28.36 0.028 . 220 91 91 HIS N N 124.719 0.029 . 221 92 92 LYS CA C 57.157 0.026 . 222 92 92 LYS CB C 29.783 0.13 . 223 92 92 LYS CD C 26.983 0.108 . 224 92 92 LYS CE C 39.876 0.081 . 225 92 92 LYS N N 115.079 0.171 . 226 93 93 GLU CA C 56.419 0.018 . 227 93 93 GLU CB C 27.474 0 . 228 93 93 GLU N N 118.333 0.019 . 229 94 94 ALA CA C 53.239 0.169 . 230 94 94 ALA CB C 16.104 0 . 231 94 94 ALA N N 122.048 0.103 . 232 95 95 VAL CA C 64.981 0.101 . 233 95 95 VAL CB C 29.339 0.021 . 234 95 95 VAL CG1 C 18.972 0 . 235 95 95 VAL CG2 C 21.112 0.149 . 236 95 95 VAL N N 117.243 0.073 . 237 96 96 THR CA C 64.797 0.055 . 238 96 96 THR CB C 66.627 0.337 . 239 96 96 THR CG2 C 19.534 0 . 240 96 96 THR N N 117.301 0.118 . 241 97 97 ILE CA C 63.24 0.027 . 242 97 97 ILE CB C 36.45 0 . 243 97 97 ILE CG2 C 15.357 0.074 . 244 97 97 ILE CD1 C 10.85 0.287 . 245 97 97 ILE N N 122.42 0.103 . 246 98 98 LEU CA C 56.789 0.032 . 247 98 98 LEU CB C 39.013 0.064 . 248 98 98 LEU CD1 C 23.874 0.026 . 249 98 98 LEU CD2 C 23.874 0.026 . 250 98 98 LEU N N 120.107 0.061 . 251 99 99 SER CA C 58.819 0.093 . 252 99 99 SER CB C 61.198 0 . 253 99 99 SER N N 112.88 0.067 . 254 100 100 GLN CA C 53.348 0.127 . 255 100 100 GLN CB C 27.032 0.044 . 256 100 100 GLN N N 117.981 0.066 . 257 101 101 GLN CA C 52.015 0.218 . 258 101 101 GLN CB C 25.793 0 . 259 101 101 GLN N N 115.893 0.066 . 260 101 101 GLN NE2 N 114.393 0.026 . 261 102 102 ARG CA C 52.901 0.041 . 262 102 102 ARG CB C 31.633 0.043 . 263 102 102 ARG N N 121.538 0.095 . 264 103 103 GLY CA C 44.295 0.013 . 265 103 103 GLY N N 109.723 0.026 . 266 104 104 GLU CA C 53.839 0.053 . 267 104 104 GLU CB C 27.639 0 . 268 104 104 GLU N N 125.678 0.08 . 269 105 105 ILE CA C 58.409 0.08 . 270 105 105 ILE CB C 38.443 0.054 . 271 105 105 ILE CG1 C 22.3 0 . 272 105 105 ILE CG2 C 17.25 0.13 . 273 105 105 ILE CD1 C 11.5 0 . 274 105 105 ILE N N 128.616 0.151 . 275 106 106 GLU CA C 52.656 0.052 . 276 106 106 GLU CB C 30.054 0.005 . 277 106 106 GLU N N 126.992 0.136 . 278 107 107 PHE CA C 54.576 0.142 . 279 107 107 PHE CB C 40.088 0.093 . 280 107 107 PHE N N 127.766 0.057 . 281 108 108 GLU CA C 53.586 0.06 . 282 108 108 GLU CB C 29.43 0 . 283 108 108 GLU N N 122.925 0.066 . 284 109 109 VAL CA C 55.905 0.039 . 285 109 109 VAL CB C 34.864 0.016 . 286 109 109 VAL CG1 C 16.216 0.192 . 287 109 109 VAL CG2 C 20.677 0 . 288 109 109 VAL N N 117.483 0.051 . 289 110 110 VAL CA C 57.952 0.059 . 290 110 110 VAL CB C 33.326 0.125 . 291 110 110 VAL CG1 C 17.816 0.074 . 292 110 110 VAL CG2 C 19.123 0 . 293 110 110 VAL N N 116.769 0.019 . 294 111 111 TYR CA C 56.831 0.098 . 295 111 111 TYR CB C 36.472 0 . 296 111 111 TYR N N 129.843 0.067 . 297 112 112 VAL CA C 61.759 0.001 . 298 112 112 VAL CB C 30.848 0.103 . 299 112 112 VAL CG1 C 19.565 0 . 300 112 112 VAL CG2 C 20.181 0 . 301 112 112 VAL N N 128.619 0.049 . stop_ save_