data_19601 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of CXCL5 ; _BMRB_accession_number 19601 _BMRB_flat_file_name bmr19601.str _Entry_type original _Submission_date 2013-11-04 _Accession_date 2013-11-13 _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 Sepuru 'Krishna Mohan' . . 2 Rajarathnam Krishna . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 218 "13C chemical shifts" 138 "15N chemical shifts" 70 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-04-24 update BMRB 'update entry citation' 2014-03-31 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure of CXCL5 - A Novel Chemokine and Adipokine Implicated in Inflammation and Obesity.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24695525 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sepuru 'Krishna Mohan' . . 2 Poluri 'Krishna Mohan' . . 3 Rajarathnam Krishna . . stop_ _Journal_abbreviation 'PLoS ONE' _Journal_name_full 'PloS one' _Journal_volume 9 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e93228 _Page_last e93228 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CXCL5 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity entity_2 $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 7830.323 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 78 _Mol_residue_sequence ; AGPAAAVLRELRCVCLQTTQ GVHPKMISNLQVFAIGPQCS KVEVVASLKNGKEICLDPEA PFLKKVIQKILDGGNKEN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ALA 2 2 GLY 3 3 PRO 4 4 ALA 5 5 ALA 6 6 ALA 7 7 VAL 8 8 LEU 9 9 ARG 10 10 GLU 11 11 LEU 12 12 ARG 13 13 CYS 14 14 VAL 15 15 CYS 16 16 LEU 17 17 GLN 18 18 THR 19 19 THR 20 20 GLN 21 21 GLY 22 22 VAL 23 23 HIS 24 24 PRO 25 25 LYS 26 26 MET 27 27 ILE 28 28 SER 29 29 ASN 30 30 LEU 31 31 GLN 32 32 VAL 33 33 PHE 34 34 ALA 35 35 ILE 36 36 GLY 37 37 PRO 38 38 GLN 39 39 CYS 40 40 SER 41 41 LYS 42 42 VAL 43 43 GLU 44 44 VAL 45 45 VAL 46 46 ALA 47 47 SER 48 48 LEU 49 49 LYS 50 50 ASN 51 51 GLY 52 52 LYS 53 53 GLU 54 54 ILE 55 55 CYS 56 56 LEU 57 57 ASP 58 58 PRO 59 59 GLU 60 60 ALA 61 61 PRO 62 62 PHE 63 63 LEU 64 64 LYS 65 65 LYS 66 66 VAL 67 67 ILE 68 68 GLN 69 69 LYS 70 70 ILE 71 71 LEU 72 72 ASP 73 73 GLY 74 74 GLY 75 75 ASN 76 76 LYS 77 77 GLU 78 78 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-05 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 2MGS "Solution Structure Of Cxcl5" 91.03 71 100.00 100.00 7.80e-43 DBJ BAG35064 "unnamed protein product [Homo sapiens]" 100.00 114 100.00 100.00 5.17e-48 DBJ BAJ20338 "chemokine (C-X-C motif) ligand 5 [synthetic construct]" 100.00 114 100.00 100.00 5.17e-48 EMBL CAA55355 "ENA-78 [Homo sapiens]" 100.00 114 100.00 100.00 5.17e-48 EMBL CAC42884 "neutrophil-activating peptide 78 [Homo sapiens]" 55.13 43 100.00 100.00 2.12e-21 EMBL CAG33709 "CXCL5 [Homo sapiens]" 100.00 114 100.00 100.00 5.17e-48 GB AAA62475 "ENA-78 prepeptide [Homo sapiens]" 100.00 114 100.00 100.00 5.17e-48 GB AAA86426 "neutrophil-activating peptide 78 [Homo sapiens]" 100.00 114 100.00 100.00 5.17e-48 GB AAH08376 "Chemokine (C-X-C motif) ligand 5 [Homo sapiens]" 100.00 114 100.00 100.00 5.17e-48 GB AAK29641 "neutrophil-activating peptide ENA-78 [Homo sapiens]" 100.00 114 100.00 100.00 5.17e-48 GB AAP35453 "chemokine (C-X-C motif) ligand 5 [Homo sapiens]" 100.00 114 100.00 100.00 5.17e-48 PRF 2104290A "neutrophil-activating peptide ENA-78" 100.00 114 100.00 100.00 5.17e-48 REF NP_002985 "C-X-C motif chemokine 5 precursor [Homo sapiens]" 100.00 114 100.00 100.00 5.17e-48 REF XP_002814910 "PREDICTED: C-X-C motif chemokine 5 [Pongo abelii]" 100.00 113 98.72 98.72 2.89e-47 REF XP_003832377 "PREDICTED: C-X-C motif chemokine 5 [Pan paniscus]" 100.00 114 97.44 98.72 3.62e-47 REF XP_004038864 "PREDICTED: c-X-C motif chemokine 5 [Gorilla gorilla gorilla]" 100.00 114 100.00 100.00 3.61e-48 SP P42830 "RecName: Full=C-X-C motif chemokine 5; AltName: Full=ENA-78(1-78); AltName: Full=Epithelial-derived neutrophil-activating prote" 100.00 114 100.00 100.00 5.17e-48 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 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 $entity 'recombinant technology' 'E. coli' Escherichia coli . 'pET32 Xa/LIC' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '50 mM sodium phosphate buffer at pH 6.0 containing 0.01% sodium azide and 10 % D2O.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.4 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version 2.3 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _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_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _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' 50 . mM pH 6.0 . pH pressure 1 . atm temperature 298.15 . 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' '2D 1H-13C HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' '3D HCCH-TOCSY' '3D HBHA(CO)NH' 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 entity_1 _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 1 1 ALA HA H 4.330 0.020 1 2 1 1 ALA HB H 1.570 0.020 1 3 1 1 ALA CA C 49.200 0.200 1 4 1 1 ALA CB C 16.600 0.200 1 5 2 2 GLY H H 8.486 0.02 1 6 2 2 GLY CA C 43.100 0.200 1 7 2 2 GLY N N 108.774 0.20 1 8 3 3 PRO HA H 4.710 0.020 1 9 3 3 PRO HB2 H 2.480 0.020 2 10 3 3 PRO HB3 H 2.700 0.020 2 11 3 3 PRO CA C 59.300 0.200 1 12 3 3 PRO CB C 31.800 0.200 1 13 4 4 ALA H H 8.561 0.02 1 14 4 4 ALA HA H 4.680 0.020 1 15 4 4 ALA HB H 1.800 0.020 1 16 4 4 ALA CA C 49.600 0.200 1 17 4 4 ALA CB C 16.400 0.200 1 18 4 4 ALA N N 124.234 0.20 1 19 5 5 ALA H H 8.138 0.02 1 20 5 5 ALA HA H 4.500 0.020 1 21 5 5 ALA HB H 1.830 0.020 1 22 5 5 ALA CA C 51.600 0.200 1 23 5 5 ALA CB C 16.100 0.200 1 24 5 5 ALA N N 123.019 0.20 1 25 6 6 ALA H H 8.551 0.02 1 26 6 6 ALA HA H 4.330 0.020 1 27 6 6 ALA HB H 1.890 0.020 1 28 6 6 ALA CA C 51.300 0.200 1 29 6 6 ALA CB C 15.900 0.200 1 30 6 6 ALA N N 118.750 0.20 1 31 7 7 VAL H H 7.514 0.02 1 32 7 7 VAL CA C 61.000 0.200 1 33 7 7 VAL CB C 29.300 0.200 1 34 7 7 VAL N N 117.775 0.20 1 35 8 8 LEU H H 7.804 0.02 1 36 8 8 LEU HA H 4.690 0.020 1 37 8 8 LEU CB C 38.100 0.200 1 38 8 8 LEU N N 123.417 0.20 1 39 9 9 ARG H H 8.153 0.02 1 40 9 9 ARG HA H 5.490 0.020 1 41 9 9 ARG HB2 H 1.900 0.020 2 42 9 9 ARG HB3 H 2.030 0.020 2 43 9 9 ARG CA C 51.800 0.200 1 44 9 9 ARG CB C 29.200 0.200 1 45 9 9 ARG CD C 43.300 0.200 1 46 9 9 ARG N N 123.046 0.20 1 47 10 10 GLU H H 8.931 0.02 1 48 10 10 GLU HA H 4.710 0.020 1 49 10 10 GLU CA C 52.900 0.200 1 50 10 10 GLU CB C 30.200 0.200 1 51 10 10 GLU N N 124.634 0.20 1 52 11 11 LEU H H 8.322 0.02 1 53 11 11 LEU HB2 H 1.970 0.020 2 54 11 11 LEU CA C 52.700 0.200 1 55 11 11 LEU CB C 40.700 0.200 1 56 11 11 LEU N N 122.671 0.20 1 57 12 12 ARG H H 7.965 0.02 1 58 12 12 ARG HA H 4.740 0.020 1 59 12 12 ARG HB2 H 2.140 0.020 2 60 12 12 ARG HB3 H 2.140 0.020 2 61 12 12 ARG CA C 52.000 0.200 1 62 12 12 ARG CB C 28.500 0.200 1 63 12 12 ARG CD C 43.300 0.200 1 64 12 12 ARG N N 117.400 0.20 1 65 13 13 CYS H H 7.976 0.02 1 66 13 13 CYS HA H 5.810 0.020 1 67 13 13 CYS CA C 52.200 0.200 1 68 13 13 CYS CB C 29.500 0.200 1 69 13 13 CYS N N 115.875 0.20 1 70 14 14 VAL H H 8.889 0.02 1 71 14 14 VAL HA H 3.270 0.020 1 72 14 14 VAL HB H 2.260 0.020 1 73 14 14 VAL CA C 56.400 0.200 1 74 14 14 VAL CB C 36.200 0.200 1 75 14 14 VAL N N 118.946 0.20 1 76 15 15 CYS H H 8.719 0.02 1 77 15 15 CYS HA H 3.800 0.020 1 78 15 15 CYS HB2 H 2.380 0.020 2 79 15 15 CYS HB3 H 2.490 0.020 2 80 15 15 CYS CA C 54.300 0.200 1 81 15 15 CYS CB C 27.200 0.200 1 82 15 15 CYS N N 121.476 0.20 1 83 16 16 LEU H H 8.004 0.02 1 84 16 16 LEU HA H 4.780 0.020 1 85 16 16 LEU HB2 H 1.970 0.020 2 86 16 16 LEU HB3 H 2.230 0.020 2 87 16 16 LEU CA C 52.700 0.200 1 88 16 16 LEU CB C 40.700 0.200 1 89 16 16 LEU N N 118.984 0.20 1 90 17 17 GLN H H 7.941 0.02 1 91 17 17 GLN HA H 5.040 0.020 1 92 17 17 GLN HB2 H 2.440 0.020 2 93 17 17 GLN HB3 H 2.460 0.020 2 94 17 17 GLN CA C 52.000 0.200 1 95 17 17 GLN CB C 28.500 0.200 1 96 17 17 GLN N N 116.979 0.20 1 97 18 18 THR H H 8.399 0.02 1 98 18 18 THR N N 111.644 0.20 1 99 19 19 THR CA C 61.200 0.200 1 100 19 19 THR CB C 72.000 0.200 1 101 20 20 GLN H H 8.159 0.02 1 102 20 20 GLN HA H 5.030 0.020 1 103 20 20 GLN HB2 H 1.860 0.020 2 104 20 20 GLN HB3 H 1.860 0.020 2 105 20 20 GLN CA C 52.400 0.200 1 106 20 20 GLN CB C 27.100 0.200 1 107 20 20 GLN N N 114.594 0.20 1 108 21 21 GLY H H 7.575 0.02 1 109 21 21 GLY HA2 H 4.390 0.020 2 110 21 21 GLY HA3 H 4.560 0.020 2 111 21 21 GLY CA C 42.400 0.200 1 112 21 21 GLY N N 118.090 0.20 1 113 22 22 VAL H H 8.163 0.02 1 114 22 22 VAL N N 119.690 0.20 1 115 23 23 HIS H H 7.987 0.02 1 116 23 23 HIS CA C 52.100 0.200 1 117 23 23 HIS N N 117.924 0.20 1 118 24 24 PRO HA H 4.130 0.020 1 119 24 24 PRO CA C 58.300 0.200 1 120 25 25 LYS H H 7.640 0.02 1 121 25 25 LYS HA H 4.610 0.020 1 122 25 25 LYS HB2 H 2.310 0.020 2 123 25 25 LYS HB3 H 0.650 0.020 2 124 25 25 LYS CA C 55.700 0.200 1 125 25 25 LYS CB C 28.800 0.200 1 126 25 25 LYS CE C 42.100 0.200 1 127 25 25 LYS N N 116.222 0.20 1 128 26 26 MET H H 8.194 0.02 1 129 26 26 MET HA H 4.970 0.020 1 130 26 26 MET HB2 H 3.240 0.020 2 131 26 26 MET HB3 H 2.730 0.020 2 132 26 26 MET CA C 52.000 0.200 1 133 26 26 MET CB C 30.200 0.200 1 134 26 26 MET N N 115.418 0.20 1 135 27 27 ILE H H 7.426 0.02 1 136 27 27 ILE HA H 4.260 0.020 1 137 27 27 ILE HB H 2.340 0.020 1 138 27 27 ILE CA C 60.500 0.200 1 139 27 27 ILE CB C 35.900 0.200 1 140 27 27 ILE N N 119.647 0.20 1 141 28 28 SER H H 9.377 0.02 1 142 28 28 SER HA H 4.190 0.020 1 143 28 28 SER HB2 H 4.190 0.020 2 144 28 28 SER HB3 H 4.060 0.020 2 145 28 28 SER CA C 56.800 0.200 1 146 28 28 SER CB C 61.000 0.200 1 147 28 28 SER N N 123.189 0.20 1 148 29 29 ASN H H 7.882 0.02 1 149 29 29 ASN HA H 5.140 0.020 1 150 29 29 ASN HB2 H 3.250 0.020 2 151 29 29 ASN HB3 H 3.250 0.020 2 152 29 29 ASN CA C 50.300 0.200 1 153 29 29 ASN CB C 36.100 0.200 1 154 29 29 ASN N N 115.862 0.20 1 155 30 30 LEU H H 7.612 0.02 1 156 30 30 LEU HA H 4.200 0.020 1 157 30 30 LEU HB2 H 1.360 0.020 2 158 30 30 LEU HB3 H 0.630 0.020 2 159 30 30 LEU CA C 56.400 0.200 1 160 30 30 LEU CB C 42.600 0.200 1 161 30 30 LEU N N 112.059 0.20 1 162 31 31 GLN H H 7.501 0.02 1 163 31 31 GLN HA H 4.730 0.020 1 164 31 31 GLN HB2 H 2.240 0.020 2 165 31 31 GLN HB3 H 1.900 0.020 2 166 31 31 GLN CB C 29.200 0.200 1 167 31 31 GLN N N 120.375 0.20 1 168 32 32 VAL H H 8.916 0.02 1 169 32 32 VAL HA H 4.890 0.020 1 170 32 32 VAL HB H 2.340 0.020 1 171 32 32 VAL CA C 58.100 0.200 1 172 32 32 VAL CB C 30.600 0.200 1 173 32 32 VAL N N 124.660 0.20 1 174 33 33 PHE H H 9.552 0.02 1 175 33 33 PHE HA H 5.150 0.020 1 176 33 33 PHE HB2 H 3.490 0.020 2 177 33 33 PHE HB3 H 3.490 0.020 2 178 33 33 PHE CA C 54.600 0.200 1 179 33 33 PHE CB C 37.400 0.200 1 180 33 33 PHE N N 125.645 0.20 1 181 34 34 ALA H H 7.611 0.02 1 182 34 34 ALA HA H 5.140 0.020 1 183 34 34 ALA HB H 1.950 0.020 1 184 34 34 ALA CA C 48.700 0.200 1 185 34 34 ALA CB C 17.400 0.200 1 186 34 34 ALA N N 122.609 0.20 1 187 35 35 ILE H H 8.426 0.02 1 188 35 35 ILE HA H 4.180 0.020 1 189 35 35 ILE HB H 2.060 0.020 1 190 35 35 ILE CA C 61.100 0.200 1 191 35 35 ILE CB C 35.900 0.200 1 192 35 35 ILE N N 121.370 0.20 1 193 36 36 GLY H H 8.141 0.02 1 194 36 36 GLY N N 113.926 0.20 1 195 37 37 PRO HA H 4.780 0.020 1 196 37 37 PRO HB2 H 2.340 0.020 2 197 37 37 PRO HB3 H 2.340 0.020 2 198 37 37 PRO CA C 61.900 0.200 1 199 37 37 PRO CB C 29.200 0.200 1 200 38 38 GLN H H 8.836 0.02 1 201 38 38 GLN HA H 4.580 0.020 1 202 38 38 GLN HB2 H 2.370 0.020 2 203 38 38 GLN HB3 H 2.240 0.020 2 204 38 38 GLN CA C 53.000 0.200 1 205 38 38 GLN CB C 25.200 0.200 1 206 38 38 GLN N N 114.908 0.20 1 207 39 39 CYS H H 7.275 0.02 1 208 39 39 CYS HA H 5.200 0.020 1 209 39 39 CYS HB2 H 3.240 0.020 2 210 39 39 CYS HB3 H 2.830 0.020 2 211 39 39 CYS CA C 54.300 0.200 1 212 39 39 CYS CB C 37.900 0.200 1 213 39 39 CYS N N 116.585 0.20 1 214 40 40 SER H H 8.586 0.02 1 215 40 40 SER HA H 4.560 0.020 1 216 40 40 SER CA C 56.400 0.200 1 217 40 40 SER CB C 60.500 0.200 1 218 40 40 SER N N 123.743 0.20 1 219 41 41 LYS H H 7.564 0.02 1 220 41 41 LYS HA H 4.830 0.020 1 221 41 41 LYS HB2 H 2.150 0.020 2 222 41 41 LYS HB3 H 2.250 0.020 2 223 41 41 LYS CA C 53.200 0.200 1 224 41 41 LYS CB C 30.800 0.200 1 225 41 41 LYS CE C 42.100 0.200 1 226 41 41 LYS N N 120.229 0.20 1 227 42 42 VAL H H 8.250 0.02 1 228 42 42 VAL CB C 29.200 0.200 1 229 42 42 VAL N N 120.287 0.20 1 230 43 43 GLU H H 8.889 0.02 1 231 43 43 GLU CB C 29.200 0.200 1 232 43 43 GLU N N 118.946 0.20 1 233 44 44 VAL HA H 5.570 0.020 1 234 44 44 VAL HB H 2.650 0.020 1 235 44 44 VAL CA C 57.900 0.200 1 236 44 44 VAL CB C 30.500 0.200 1 237 45 45 VAL H H 9.126 0.02 1 238 45 45 VAL HA H 5.220 0.020 1 239 45 45 VAL HB H 2.480 0.020 1 240 45 45 VAL CA C 58.200 0.200 1 241 45 45 VAL CB C 32.100 0.200 1 242 45 45 VAL N N 126.697 0.20 1 243 46 46 ALA H H 9.732 0.02 1 244 46 46 ALA HA H 5.570 0.020 1 245 46 46 ALA HB H 1.650 0.020 1 246 46 46 ALA CA C 47.300 0.200 1 247 46 46 ALA CB C 17.500 0.200 1 248 46 46 ALA N N 131.839 0.20 1 249 47 47 SER H H 8.795 0.02 1 250 47 47 SER HA H 4.340 0.020 1 251 47 47 SER HB2 H 4.040 0.020 2 252 47 47 SER HB3 H 4.080 0.020 2 253 47 47 SER CA C 55.000 0.200 1 254 47 47 SER CB C 60.500 0.200 1 255 47 47 SER N N 119.370 0.20 1 256 48 48 LEU H H 9.245 0.02 1 257 48 48 LEU HA H 3.240 0.020 1 258 48 48 LEU HB2 H 1.940 0.020 2 259 48 48 LEU HB3 H 1.940 0.020 2 260 48 48 LEU CA C 51.100 0.200 1 261 48 48 LEU CB C 39.900 0.200 1 262 48 48 LEU N N 125.693 0.20 1 263 49 49 LYS H H 8.824 0.02 1 264 49 49 LYS HA H 4.770 0.020 1 265 49 49 LYS HB2 H 2.160 0.020 2 266 49 49 LYS HB3 H 2.470 0.020 2 267 49 49 LYS CA C 56.300 0.200 1 268 49 49 LYS CB C 30.000 0.200 1 269 49 49 LYS CE C 42.100 0.200 1 270 49 49 LYS N N 121.011 0.20 1 271 50 50 ASN H H 7.459 0.02 1 272 50 50 ASN HA H 5.090 0.020 1 273 50 50 ASN HB2 H 3.720 0.020 2 274 50 50 ASN HB3 H 3.170 0.020 2 275 50 50 ASN CA C 49.700 0.200 1 276 50 50 ASN CB C 34.600 0.200 1 277 50 50 ASN N N 113.873 0.20 1 278 51 51 GLY H H 8.034 0.02 1 279 51 51 GLY HA2 H 4.380 0.020 2 280 51 51 GLY HA3 H 4.380 0.020 2 281 51 51 GLY CA C 42.600 0.200 1 282 51 51 GLY N N 107.501 0.20 1 283 52 52 LYS H H 8.244 0.02 1 284 52 52 LYS HA H 3.150 0.020 1 285 52 52 LYS CA C 50.500 0.200 1 286 52 52 LYS CB C 36.100 0.200 1 287 52 52 LYS CE C 42.100 0.200 1 288 52 52 LYS N N 118.478 0.20 1 289 53 53 GLU H H 8.131 0.02 1 290 53 53 GLU CB C 29.900 0.200 1 291 53 53 GLU N N 121.315 0.20 1 292 54 54 ILE H H 6.463 0.02 1 293 54 54 ILE HA H 5.090 0.020 1 294 54 54 ILE CA C 66.500 0.200 1 295 54 54 ILE CB C 34.600 0.200 1 296 54 54 ILE N N 107.282 0.20 1 297 55 55 CYS H H 7.377 0.02 1 298 55 55 CYS HA H 4.300 0.020 1 299 55 55 CYS CB C 34.500 0.200 1 300 55 55 CYS N N 106.808 0.20 1 301 56 56 LEU H H 8.018 0.02 1 302 56 56 LEU HA H 4.740 0.020 1 303 56 56 LEU CA C 53.900 0.200 1 304 56 56 LEU CB C 42.800 0.200 1 305 56 56 LEU N N 121.139 0.20 1 306 57 57 ASP H H 8.124 0.02 1 307 57 57 ASP CA C 52.100 0.200 1 308 57 57 ASP N N 115.592 0.20 1 309 58 58 PRO HA H 4.310 0.020 1 310 58 58 PRO HB2 H 2.750 0.020 2 311 58 58 PRO HB3 H 2.580 0.020 2 312 58 58 PRO CA C 62.600 0.200 1 313 58 58 PRO CB C 30.500 0.200 1 314 59 59 GLU H H 7.802 0.02 1 315 59 59 GLU HA H 4.500 0.020 1 316 59 59 GLU HB2 H 2.300 0.020 2 317 59 59 GLU HB3 H 2.300 0.020 2 318 59 59 GLU CA C 60.100 0.200 1 319 59 59 GLU CB C 29.400 0.200 1 320 59 59 GLU N N 123.265 0.20 1 321 60 60 ALA H H 8.396 0.02 1 322 60 60 ALA N N 124.483 0.20 1 323 61 61 PRO HA H 4.620 0.020 1 324 61 61 PRO HB2 H 2.540 0.020 2 325 61 61 PRO HB3 H 2.540 0.020 2 326 61 61 PRO CA C 59.700 0.200 1 327 61 61 PRO CB C 30.400 0.200 1 328 62 62 PHE H H 9.531 0.02 1 329 62 62 PHE HA H 5.330 0.020 1 330 62 62 PHE HB2 H 3.630 0.020 2 331 62 62 PHE HB3 H 3.130 0.020 2 332 62 62 PHE CA C 51.600 0.200 1 333 62 62 PHE CB C 39.000 0.200 1 334 62 62 PHE N N 123.349 0.20 1 335 63 63 LEU H H 8.725 0.02 1 336 63 63 LEU HA H 4.750 0.020 1 337 63 63 LEU HB2 H 2.090 0.020 2 338 63 63 LEU HB3 H 1.210 0.020 2 339 63 63 LEU CA C 53.200 0.200 1 340 63 63 LEU CB C 39.400 0.200 1 341 63 63 LEU N N 125.820 0.20 1 342 64 64 LYS H H 7.725 0.02 1 343 64 64 LYS HA H 5.160 0.020 1 344 64 64 LYS CA C 52.000 0.200 1 345 64 64 LYS CB C 28.500 0.200 1 346 64 64 LYS CE C 42.100 0.200 1 347 64 64 LYS N N 116.315 0.20 1 348 65 65 LYS H H 7.990 0.02 1 349 65 65 LYS HB2 H 1.840 0.020 2 350 65 65 LYS HB3 H 1.870 0.020 2 351 65 65 LYS CE C 42.100 0.200 1 352 65 65 LYS N N 115.486 0.20 1 353 66 66 VAL H H 7.375 0.02 1 354 66 66 VAL HA H 5.100 0.020 1 355 66 66 VAL CA C 66.500 0.200 1 356 66 66 VAL CB C 34.600 0.200 1 357 66 66 VAL N N 107.282 0.20 1 358 67 67 ILE H H 6.465 0.02 1 359 67 67 ILE HA H 5.200 0.020 1 360 67 67 ILE CA C 59.400 0.200 1 361 67 67 ILE CB C 37.900 0.200 1 362 67 67 ILE N N 106.785 0.20 1 363 68 68 GLN H H 8.571 0.02 1 364 68 68 GLN HA H 4.200 0.020 1 365 68 68 GLN CA C 56.400 0.200 1 366 68 68 GLN N N 123.743 0.20 1 367 69 69 LYS H H 7.491 0.02 1 368 69 69 LYS HA H 5.120 0.020 1 369 69 69 LYS HB2 H 2.120 0.020 2 370 69 69 LYS HB3 H 2.240 0.020 2 371 69 69 LYS CA C 51.500 0.200 1 372 69 69 LYS CB C 32.600 0.200 1 373 69 69 LYS CE C 42.100 0.200 1 374 69 69 LYS N N 120.375 0.20 1 375 70 70 ILE H H 8.443 0.02 1 376 70 70 ILE HA H 4.500 0.020 1 377 70 70 ILE HB H 2.310 0.020 1 378 70 70 ILE CA C 60.400 0.200 1 379 70 70 ILE N N 122.843 0.20 1 380 71 71 LEU H H 7.802 0.02 1 381 71 71 LEU HA H 4.710 0.020 1 382 71 71 LEU HB2 H 2.090 0.020 2 383 71 71 LEU HB3 H 1.850 0.020 2 384 71 71 LEU CA C 53.600 0.200 1 385 71 71 LEU CB C 42.600 0.200 1 386 71 71 LEU N N 122.939 0.20 1 387 72 72 ASP H H 8.128 0.02 1 388 72 72 ASP HA H 5.020 0.020 1 389 72 72 ASP HB2 H 3.210 0.020 2 390 72 72 ASP HB3 H 3.210 0.020 2 391 72 72 ASP CA C 52.400 0.200 1 392 72 72 ASP CB C 38.200 0.200 1 393 72 72 ASP N N 119.973 0.20 1 394 73 73 GLY H H 7.756 0.02 1 395 73 73 GLY HA2 H 4.410 0.020 2 396 73 73 GLY CA C 43.600 0.200 1 397 73 73 GLY N N 107.841 0.20 1 398 74 74 GLY H H 8.304 0.02 1 399 74 74 GLY HA2 H 4.170 0.020 2 400 74 74 GLY HA3 H 2.240 0.020 2 401 74 74 GLY CA C 42.600 0.200 1 402 74 74 GLY N N 108.329 0.20 1 403 75 75 ASN H H 8.050 0.02 1 404 75 75 ASN HA H 4.420 0.020 1 405 75 75 ASN HB2 H 2.840 0.020 2 406 75 75 ASN HB3 H 2.490 0.020 2 407 75 75 ASN CA C 50.400 0.200 1 408 75 75 ASN CB C 36.000 0.200 1 409 75 75 ASN N N 118.666 0.20 1 410 76 76 LYS H H 8.267 0.02 1 411 76 76 LYS HA H 4.540 0.020 1 412 76 76 LYS HB2 H 0.820 0.020 2 413 76 76 LYS HB3 H 0.950 0.020 2 414 76 76 LYS CA C 53.700 0.200 1 415 76 76 LYS CB C 30.200 0.200 1 416 76 76 LYS CE C 42.100 0.200 1 417 76 76 LYS N N 121.451 0.20 1 418 77 77 GLU H H 8.379 0.02 1 419 77 77 GLU HA H 4.490 0.020 1 420 77 77 GLU HB2 H 2.190 0.020 2 421 77 77 GLU HB3 H 2.340 0.020 2 422 77 77 GLU CA C 53.800 0.200 1 423 77 77 GLU CB C 27.600 0.200 1 424 77 77 GLU N N 122.023 0.20 1 425 78 78 ASN H H 7.943 0.02 1 426 78 78 ASN N N 124.454 0.20 1 stop_ save_