data_5997 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Improving the Accuracy of NMR Structures of Large Proteins Using Pseudocontact Shifts as Long-range Restraints ; _BMRB_accession_number 5997 _BMRB_flat_file_name bmr5997.str _Entry_type original _Submission_date 2003-11-06 _Accession_date 2003-11-06 _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 Gaponenko Vadim . . 2 Sarma Siddhartha P. . 3 Altieri Amanda S. . 4 Horita David A. . 5 Li Jess . . 6 Byrd R. Andrew . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 119 "13C chemical shifts" 304 "15N chemical shifts" 119 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-02-10 original author . stop_ _Original_release_date 2004-02-10 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Improving the Accuracy of NMR Structures of Large Proteins Using Pseudocontact Shifts as Long-range Restraints ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gaponenko Vadim . . 2 Sarma Siddhartha P. . 3 Altieri Amanda S. . 4 Horita David A. . 5 Li Jess . . 6 Byrd R. Andrew . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 28 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 205 _Page_last 212 _Year 2004 _Details . loop_ _Keyword deuteration ILV-labeling 'NMR structural accuracy' 'pseudocontact shifts' 'residual dipolar coupling' STAT4 stop_ save_ ################################## # Molecular system description # ################################## save_system_STAT4NT _Saveframe_category molecular_system _Mol_system_name 'STAT4 N-terminal domain, dimer' _Abbreviation_common STAT4NT _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'STAT4NT subunit 1' $STAT4NT 'STAT4NT subunit 2' $STAT4NT stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'STAT4NT subunit 1' 1 'STAT4NT subunit 2' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_STAT4NT _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'STAT4 N-terminal domain' _Abbreviation_common STAT4NT _Molecular_mass 29500 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 123 _Mol_residue_sequence ; SQWNQVQQLEIKFLEQVDQF YDDNFPMEIRHLLAQWIENQ DWEAASNNETMATILLQNLL IQLDEQLGRVSKEKNLLLIH NLKRIRKVLQGKFHGNPMHV AVVISNCLREERRILAAANM PVQ ; loop_ _Residue_seq_code _Residue_label 1 SER 2 GLN 3 TRP 4 ASN 5 GLN 6 VAL 7 GLN 8 GLN 9 LEU 10 GLU 11 ILE 12 LYS 13 PHE 14 LEU 15 GLU 16 GLN 17 VAL 18 ASP 19 GLN 20 PHE 21 TYR 22 ASP 23 ASP 24 ASN 25 PHE 26 PRO 27 MET 28 GLU 29 ILE 30 ARG 31 HIS 32 LEU 33 LEU 34 ALA 35 GLN 36 TRP 37 ILE 38 GLU 39 ASN 40 GLN 41 ASP 42 TRP 43 GLU 44 ALA 45 ALA 46 SER 47 ASN 48 ASN 49 GLU 50 THR 51 MET 52 ALA 53 THR 54 ILE 55 LEU 56 LEU 57 GLN 58 ASN 59 LEU 60 LEU 61 ILE 62 GLN 63 LEU 64 ASP 65 GLU 66 GLN 67 LEU 68 GLY 69 ARG 70 VAL 71 SER 72 LYS 73 GLU 74 LYS 75 ASN 76 LEU 77 LEU 78 LEU 79 ILE 80 HIS 81 ASN 82 LEU 83 LYS 84 ARG 85 ILE 86 ARG 87 LYS 88 VAL 89 LEU 90 GLN 91 GLY 92 LYS 93 PHE 94 HIS 95 GLY 96 ASN 97 PRO 98 MET 99 HIS 100 VAL 101 ALA 102 VAL 103 VAL 104 ILE 105 SER 106 ASN 107 CYS 108 LEU 109 ARG 110 GLU 111 GLU 112 ARG 113 ARG 114 ILE 115 LEU 116 ALA 117 ALA 118 ALA 119 ASN 120 MET 121 PRO 122 VAL 123 GLN 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 1BGF "Stat-4 N-Domain" 99.19 124 97.54 98.36 3.11e-80 DBJ BAE21295 "unnamed protein product [Mus musculus]" 100.00 748 97.56 98.37 9.23e-76 DBJ BAE33957 "unnamed protein product [Mus musculus]" 100.00 466 97.56 98.37 1.24e-78 DBJ BAE87129 "unnamed protein product [Macaca fascicularis]" 100.00 509 100.00 100.00 1.52e-79 DBJ BAG61799 "unnamed protein product [Homo sapiens]" 100.00 668 100.00 100.00 6.38e-78 DBJ BAG62516 "unnamed protein product [Homo sapiens]" 100.00 682 100.00 100.00 1.26e-77 GB AAA19453 "Stat4 [Mus musculus]" 100.00 749 97.56 98.37 7.77e-76 GB AAA19692 "STAT4 [Mus musculus]" 100.00 748 97.56 98.37 9.23e-76 GB AAB05605 "signal transducer and activator of transcription 4 [Homo sapiens]" 100.00 748 100.00 100.00 1.90e-77 GB AAC12758 "signal transducer and activator of transcription 4 [Rattus norvegicus]" 94.31 144 97.41 98.28 5.08e-76 GB AAH31212 "STAT4 protein [Homo sapiens]" 100.00 748 100.00 100.00 1.90e-77 REF NP_001012226 "signal transducer and activator of transcription 4 [Rattus norvegicus]" 100.00 748 97.56 98.37 7.65e-76 REF NP_001077161 "signal transducer and activator of transcription 4 [Bos taurus]" 100.00 751 100.00 100.00 1.85e-77 REF NP_001184234 "signal transducer and activator of transcription 4 [Sus scrofa]" 100.00 748 99.19 100.00 3.23e-77 REF NP_001230764 "signal transducer and activator of transcription 4 [Homo sapiens]" 100.00 748 100.00 100.00 1.90e-77 REF NP_003142 "signal transducer and activator of transcription 4 [Homo sapiens]" 100.00 748 100.00 100.00 1.90e-77 SP P42228 "RecName: Full=Signal transducer and activator of transcription 4 [Mus musculus]" 100.00 749 97.56 98.37 7.77e-76 SP Q14765 "RecName: Full=Signal transducer and activator of transcription 4 [Homo sapiens]" 100.00 748 100.00 100.00 1.90e-77 TPG DAA32590 "TPA: signal transducer and activator of transcription 4 [Bos taurus]" 100.00 748 100.00 100.00 1.82e-77 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $STAT4NT 'house 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 $STAT4NT 'recombinant technology' . . . . . 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 $STAT4NT 0.8 mM '[U-15N; U-13C]' stop_ save_ ############################ # Computer software used # ############################ save_Ansig _Saveframe_category software _Name ANSIG _Version 3.3 loop_ _Task 'peak assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_H(C)(CO)NH_1 _Saveframe_category NMR_applied_experiment _Experiment_name H(C)(CO)NH _Sample_label . save_ save_(H)C(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name (H)C(CO)NH _Sample_label . save_ save_15N/15N_HSQC-NOESY-HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '15N/15N HSQC-NOESY-HSQC' _Sample_label . save_ save_13C/15N_HMQC-NOESY-HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '13C/15N HMQC-NOESY-HSQC' _Sample_label . save_ save_13C/13C_HMQC-NOESY-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '13C/13C HMQC-NOESY-HSQC' _Sample_label . save_ save_13C/13C_HSQC-NOESY-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '13C/13C HSQC-NOESY-HSQC' _Sample_label . save_ save_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HNCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HN(CO)CA_9 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label . save_ save_HN(CA)CB_10 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CB _Sample_label . save_ save_HN(COCA)CB_11 _Saveframe_category NMR_applied_experiment _Experiment_name HN(COCA)CB _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name H(C)(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name (H)C(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '15N/15N HSQC-NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '13C/15N HMQC-NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '13C/13C HMQC-NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '13C/13C HSQC-NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name HN(COCA)CB _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.3 0.2 n/a temperature 298 0.5 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'STAT4NT subunit 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 SER CA C 56.043 0.000 1 2 . 1 SER C C 182.000 0.000 1 3 . 1 SER CB C 62.303 0.000 1 4 . 2 GLN H H 11.168 0.005 1 5 . 2 GLN N N 125.525 0.040 1 6 . 2 GLN CA C 59.002 0.000 1 7 . 2 GLN CB C 28.233 0.000 1 8 . 3 TRP H H 9.455 0.000 1 9 . 3 TRP N N 119.547 0.000 1 10 . 3 TRP CA C 58.434 0.000 1 11 . 3 TRP C C 176.000 0.000 1 12 . 4 ASN H H 7.959 0.001 1 13 . 4 ASN N N 113.269 0.030 1 14 . 4 ASN CA C 55.979 0.000 1 15 . 4 ASN C C 176.000 0.000 1 16 . 4 ASN CB C 37.821 0.000 1 17 . 5 GLN H H 7.346 0.006 1 18 . 5 GLN N N 115.326 0.020 1 19 . 5 GLN CA C 58.235 0.000 1 20 . 5 GLN C C 175.000 0.000 1 21 . 5 GLN CB C 28.363 0.000 1 22 . 6 VAL H H 8.135 0.000 1 23 . 6 VAL N N 118.709 0.030 1 24 . 6 VAL CA C 65.129 0.000 1 25 . 6 VAL C C 177.000 0.000 1 26 . 6 VAL CB C 30.098 0.000 1 27 . 7 GLN H H 7.166 0.000 1 28 . 7 GLN N N 109.212 0.000 1 29 . 7 GLN CA C 57.291 0.000 1 30 . 7 GLN C C 178.000 0.000 1 31 . 7 GLN CB C 29.019 0.000 1 32 . 8 GLN H H 7.085 0.004 1 33 . 8 GLN N N 111.440 0.040 1 34 . 8 GLN CA C 54.651 0.000 1 35 . 8 GLN C C 178.000 0.000 1 36 . 8 GLN CB C 28.418 0.000 1 37 . 9 LEU H H 7.348 0.000 1 38 . 9 LEU N N 118.052 0.000 1 39 . 9 LEU CA C 54.702 0.000 1 40 . 9 LEU C C 177.000 0.000 1 41 . 10 GLU H H 8.537 0.000 1 42 . 10 GLU N N 114.071 0.000 1 43 . 10 GLU CA C 55.888 0.000 1 44 . 10 GLU C C 175.000 0.000 1 45 . 10 GLU CB C 29.658 0.000 1 46 . 11 ILE H H 8.737 0.002 1 47 . 11 ILE N N 119.696 0.080 1 48 . 11 ILE CA C 63.196 0.000 1 49 . 11 ILE C C 178.000 0.000 1 50 . 11 ILE CB C 37.249 0.000 1 51 . 12 LYS H H 8.460 0.001 1 52 . 12 LYS N N 116.458 0.030 1 53 . 12 LYS CA C 58.595 0.000 1 54 . 12 LYS C C 175.000 0.000 1 55 . 12 LYS CB C 30.423 0.000 1 56 . 13 PHE H H 7.407 0.006 1 57 . 13 PHE N N 114.049 0.040 1 58 . 13 PHE CA C 59.547 0.000 1 59 . 13 PHE C C 176.000 0.000 1 60 . 13 PHE CB C 39.645 0.000 1 61 . 14 LEU H H 8.325 0.000 1 62 . 14 LEU N N 119.890 0.000 1 63 . 14 LEU CA C 57.743 0.000 1 64 . 14 LEU C C 174.000 0.000 1 65 . 15 GLU H H 8.546 0.001 1 66 . 15 GLU N N 113.379 0.020 1 67 . 15 GLU CA C 58.526 0.000 1 68 . 15 GLU C C 175.000 0.000 1 69 . 15 GLU CB C 28.416 0.000 1 70 . 16 GLN H H 7.225 0.004 1 71 . 16 GLN N N 115.067 0.020 1 72 . 16 GLN CA C 58.474 0.000 1 73 . 16 GLN CB C 28.043 0.000 1 74 . 17 VAL H H 7.789 0.000 1 75 . 17 VAL N N 117.270 0.000 1 76 . 17 VAL CA C 58.434 0.000 1 77 . 18 ASP H H 8.196 0.001 1 78 . 18 ASP N N 114.985 0.160 1 79 . 18 ASP CA C 57.855 0.000 1 80 . 18 ASP C C 176.000 0.000 1 81 . 18 ASP CB C 41.814 0.000 1 82 . 19 GLN H H 7.692 0.006 1 83 . 19 GLN N N 110.963 0.020 1 84 . 19 GLN CA C 57.165 0.000 1 85 . 19 GLN C C 177.000 0.000 1 86 . 19 GLN CB C 27.995 0.000 1 87 . 20 PHE H H 7.815 0.002 1 88 . 20 PHE N N 115.233 0.030 1 89 . 20 PHE CA C 59.235 0.000 1 90 . 20 PHE C C 177.000 0.000 1 91 . 20 PHE CB C 38.249 0.000 1 92 . 21 TYR H H 7.665 0.012 1 93 . 21 TYR N N 115.501 0.000 1 94 . 21 TYR CA C 60.636 0.000 1 95 . 21 TYR C C 178.000 0.000 1 96 . 21 TYR CB C 38.310 0.000 1 97 . 22 ASP H H 8.392 0.004 1 98 . 22 ASP N N 121.346 0.030 1 99 . 22 ASP CA C 53.887 0.000 1 100 . 22 ASP C C 177.000 0.000 1 101 . 22 ASP CB C 40.345 0.000 1 102 . 23 ASP H H 8.133 0.007 1 103 . 23 ASP N N 114.227 0.020 1 104 . 23 ASP CA C 55.287 0.000 1 105 . 23 ASP C C 177.000 0.000 1 106 . 23 ASP CB C 40.161 0.000 1 107 . 24 ASN H H 8.333 0.008 1 108 . 24 ASN N N 113.869 0.030 1 109 . 24 ASN CA C 55.340 0.000 1 110 . 24 ASN C C 180.000 0.000 1 111 . 24 ASN CB C 39.906 0.000 1 112 . 25 PHE H H 7.862 0.000 1 113 . 25 PHE N N 113.755 0.000 1 114 . 27 MET H H 8.852 0.004 1 115 . 27 MET N N 124.429 0.170 1 116 . 27 MET CA C 58.031 0.000 1 117 . 27 MET C C 178.000 0.000 1 118 . 27 MET CB C 32.231 0.000 1 119 . 28 GLU H H 10.330 0.006 1 120 . 28 GLU N N 114.864 0.020 1 121 . 28 GLU CA C 61.061 0.000 1 122 . 28 GLU C C 173.000 0.000 1 123 . 28 GLU CB C 29.220 0.000 1 124 . 29 ILE H H 7.068 0.007 1 125 . 29 ILE N N 111.177 0.140 1 126 . 29 ILE CA C 62.397 0.000 1 127 . 29 ILE C C 178.000 0.000 1 128 . 29 ILE CB C 35.599 0.000 1 129 . 30 ARG H H 6.401 0.000 1 130 . 30 ARG N N 116.860 0.000 1 131 . 30 ARG CA C 57.275 0.000 1 132 . 30 ARG C C 179.000 0.000 1 133 . 31 HIS H H 7.010 0.000 1 134 . 31 HIS N N 109.860 0.000 1 135 . 31 HIS CA C 57.738 0.000 1 136 . 31 HIS C C 176.000 0.000 1 137 . 32 LEU H H 8.080 0.004 1 138 . 32 LEU N N 115.370 0.000 1 139 . 32 LEU CA C 57.076 0.000 1 140 . 32 LEU C C 177.000 0.000 1 141 . 32 LEU CB C 41.774 0.000 1 142 . 33 LEU H H 7.637 0.004 1 143 . 33 LEU N N 112.210 0.010 1 144 . 33 LEU CA C 51.979 0.000 1 145 . 33 LEU C C 177.000 0.000 1 146 . 33 LEU CB C 39.718 0.000 1 147 . 34 ALA H H 6.569 0.005 1 148 . 34 ALA N N 118.489 0.020 1 149 . 34 ALA CA C 57.192 0.000 1 150 . 34 ALA C C 175.000 0.000 1 151 . 34 ALA CB C 18.093 0.000 1 152 . 35 GLN H H 8.381 0.002 1 153 . 35 GLN N N 111.647 0.000 1 154 . 35 GLN CA C 58.491 0.000 1 155 . 35 GLN C C 176.000 0.000 1 156 . 35 GLN CB C 27.805 0.000 1 157 . 36 TRP H H 8.349 0.000 1 158 . 36 TRP N N 117.465 0.140 1 159 . 36 TRP CA C 62.606 0.000 1 160 . 36 TRP C C 174.000 0.000 1 161 . 36 TRP CB C 28.205 0.000 1 162 . 37 ILE H H 9.419 0.003 1 163 . 37 ILE N N 115.800 0.020 1 164 . 37 ILE CA C 65.094 0.000 1 165 . 37 ILE C C 175.000 0.000 1 166 . 37 ILE CB C 37.086 0.000 1 167 . 38 GLU H H 8.064 0.006 1 168 . 38 GLU N N 114.201 0.050 1 169 . 38 GLU CA C 57.882 0.000 1 170 . 38 GLU C C 178.000 0.000 1 171 . 38 GLU CB C 28.495 0.000 1 172 . 39 ASN H H 7.364 0.004 1 173 . 39 ASN N N 113.437 0.030 1 174 . 39 ASN CA C 52.619 0.000 1 175 . 39 ASN C C 179.000 0.000 1 176 . 39 ASN CB C 39.187 0.000 1 177 . 40 GLN H H 6.859 0.004 1 178 . 40 GLN N N 112.444 0.020 1 179 . 40 GLN CA C 51.487 0.000 1 180 . 40 GLN C C 179.000 0.000 1 181 . 40 GLN CB C 26.470 0.000 1 182 . 41 ASP H H 8.078 0.003 1 183 . 41 ASP N N 118.003 0.120 1 184 . 41 ASP CA C 50.714 0.000 1 185 . 41 ASP C C 178.000 0.000 1 186 . 41 ASP CB C 37.989 0.000 1 187 . 42 TRP H H 7.331 0.006 1 188 . 42 TRP N N 120.858 0.030 1 189 . 42 TRP CA C 58.648 0.000 1 190 . 42 TRP C C 175.000 0.000 1 191 . 42 TRP CB C 28.288 0.000 1 192 . 43 GLU H H 8.380 0.000 1 193 . 43 GLU N N 116.870 0.000 1 194 . 43 GLU C C 174.000 0.000 1 195 . 43 GLU CB C 27.788 0.000 1 196 . 44 ALA H H 7.815 0.004 1 197 . 44 ALA N N 120.732 0.030 1 198 . 44 ALA CA C 53.988 0.000 1 199 . 44 ALA C C 173.000 0.000 1 200 . 44 ALA CB C 17.603 0.000 1 201 . 45 ALA H H 7.676 0.000 1 202 . 45 ALA N N 116.927 0.000 1 203 . 45 ALA CA C 53.882 0.000 1 204 . 45 ALA C C 177.000 0.000 1 205 . 46 SER H H 7.717 0.004 1 206 . 46 SER N N 109.060 0.000 1 207 . 46 SER CA C 61.110 0.000 1 208 . 46 SER C C 182.000 0.000 1 209 . 46 SER CB C 62.806 0.000 1 210 . 47 ASN H H 7.132 0.006 1 211 . 47 ASN N N 111.708 0.000 1 212 . 47 ASN CA C 52.144 0.000 1 213 . 47 ASN C C 180.000 0.000 1 214 . 47 ASN CB C 40.559 0.000 1 215 . 48 ASN H H 7.333 0.004 1 216 . 48 ASN N N 116.644 0.020 1 217 . 48 ASN CA C 52.392 0.000 1 218 . 48 ASN C C 181.000 0.000 1 219 . 48 ASN CB C 40.021 0.000 1 220 . 49 GLU H H 9.215 0.003 1 221 . 49 GLU N N 125.433 0.060 1 222 . 49 GLU CA C 60.055 0.000 1 223 . 49 GLU CB C 29.010 0.000 1 224 . 50 THR H H 8.402 0.001 1 225 . 50 THR N N 116.019 0.040 1 226 . 50 THR CA C 66.310 0.000 1 227 . 50 THR C C 178.000 0.000 1 228 . 50 THR CB C 67.858 0.000 1 229 . 51 MET H H 7.884 0.004 1 230 . 51 MET N N 118.694 0.040 1 231 . 51 MET CA C 58.027 0.000 1 232 . 51 MET C C 176.000 0.000 1 233 . 51 MET CB C 32.167 0.000 1 234 . 52 ALA H H 8.850 0.002 1 235 . 52 ALA N N 117.310 0.020 1 236 . 52 ALA CA C 55.519 0.000 1 237 . 52 ALA C C 175.000 0.000 1 238 . 52 ALA CB C 16.349 0.000 1 239 . 53 THR H H 8.289 0.003 1 240 . 53 THR N N 112.038 0.030 1 241 . 53 THR CA C 67.148 0.000 1 242 . 53 THR C C 178.000 0.000 1 243 . 53 THR CB C 68.404 0.000 1 244 . 54 ILE H H 7.672 0.006 1 245 . 54 ILE N N 120.209 0.000 1 246 . 54 ILE CA C 64.187 0.000 1 247 . 54 ILE CB C 37.374 0.000 1 248 . 55 LEU H H 8.390 0.000 1 249 . 55 LEU N N 117.130 0.000 1 250 . 55 LEU CA C 58.062 0.000 1 251 . 55 LEU C C 174.000 0.000 1 252 . 55 LEU CB C 40.685 0.000 1 253 . 56 LEU H H 8.390 0.000 1 254 . 56 LEU N N 116.620 0.000 1 255 . 56 LEU CA C 58.091 0.000 1 256 . 57 GLN H H 8.207 0.005 1 257 . 57 GLN N N 116.140 0.030 1 258 . 57 GLN CA C 58.577 0.000 1 259 . 57 GLN C C 175.000 0.000 1 260 . 57 GLN CB C 27.328 0.000 1 261 . 58 ASN H H 8.506 0.000 1 262 . 58 ASN N N 116.031 0.000 1 263 . 58 ASN C C 177.000 0.000 1 264 . 59 LEU H H 8.851 0.000 1 265 . 59 LEU N N 123.159 0.000 1 266 . 59 LEU CA C 58.923 0.000 1 267 . 59 LEU C C 176.000 0.000 1 268 . 59 LEU CB C 41.009 0.000 1 269 . 60 LEU H H 8.017 0.001 1 270 . 60 LEU N N 116.509 0.050 1 271 . 60 LEU CA C 57.818 0.000 1 272 . 60 LEU C C 175.000 0.000 1 273 . 60 LEU CB C 39.709 0.000 1 274 . 61 ILE H H 7.750 0.000 1 275 . 61 ILE N N 118.300 0.000 1 276 . 61 ILE C C 175.000 0.000 1 277 . 62 GLN H H 7.892 0.000 1 278 . 62 GLN N N 116.369 0.000 1 279 . 62 GLN C C 175.000 0.000 1 280 . 63 LEU H H 8.560 0.004 1 281 . 63 LEU N N 119.001 0.020 1 282 . 63 LEU CA C 58.101 0.000 1 283 . 63 LEU C C 176.000 0.000 1 284 . 63 LEU CB C 40.555 0.000 1 285 . 64 ASP H H 8.344 0.001 1 286 . 64 ASP N N 118.126 0.010 1 287 . 64 ASP CA C 57.228 0.000 1 288 . 64 ASP C C 174.000 0.000 1 289 . 64 ASP CB C 38.944 0.000 1 290 . 65 GLU H H 8.117 0.000 1 291 . 65 GLU N N 119.163 0.000 1 292 . 65 GLU CA C 58.811 0.000 1 293 . 66 GLN H H 8.093 0.009 1 294 . 66 GLN N N 116.571 0.000 1 295 . 66 GLN CA C 57.724 0.000 1 296 . 66 GLN C C 176.000 0.000 1 297 . 66 GLN CB C 26.725 0.000 1 298 . 67 LEU H H 8.737 0.004 1 299 . 67 LEU N N 118.598 0.030 1 300 . 67 LEU CA C 57.435 0.000 1 301 . 67 LEU C C 174.000 0.000 1 302 . 67 LEU CB C 40.405 0.000 1 303 . 68 GLY H H 8.098 0.000 1 304 . 68 GLY N N 105.376 0.000 1 305 . 68 GLY CA C 46.537 0.000 1 306 . 68 GLY C C 178.000 0.000 1 307 . 69 ARG H H 7.642 0.000 1 308 . 69 ARG N N 119.377 0.000 1 309 . 69 ARG CA C 58.660 0.000 1 310 . 70 VAL H H 8.383 0.000 1 311 . 70 VAL N N 112.055 0.000 1 312 . 71 SER H H 8.050 0.000 1 313 . 71 SER N N 115.360 0.000 1 314 . 71 SER C C 178.000 0.000 1 315 . 72 LYS H H 7.790 0.000 1 316 . 72 LYS N N 121.050 0.000 1 317 . 72 LYS CA C 58.298 0.000 1 318 . 72 LYS C C 176.000 0.000 1 319 . 73 GLU H H 7.741 0.002 1 320 . 73 GLU N N 113.765 0.030 1 321 . 73 GLU CA C 56.263 0.000 1 322 . 73 GLU C C 178.000 0.000 1 323 . 73 GLU CB C 28.917 0.000 1 324 . 74 LYS H H 7.838 0.000 1 325 . 74 LYS N N 113.550 0.000 1 326 . 74 LYS C C 179.000 0.000 1 327 . 74 LYS CB C 28.759 0.000 1 328 . 75 ASN H H 7.626 0.003 1 329 . 75 ASN N N 114.283 0.030 1 330 . 75 ASN CA C 51.333 0.000 1 331 . 75 ASN C C 180.000 0.000 1 332 . 75 ASN CB C 37.273 0.000 1 333 . 76 LEU H H 8.082 0.004 1 334 . 76 LEU N N 122.245 0.030 1 335 . 76 LEU CA C 58.227 0.000 1 336 . 76 LEU CB C 40.892 0.000 1 337 . 77 LEU H H 8.226 0.001 1 338 . 77 LEU N N 114.988 0.050 1 339 . 77 LEU CA C 57.315 0.000 1 340 . 77 LEU C C 175.000 0.000 1 341 . 77 LEU CB C 40.208 0.000 1 342 . 78 LEU H H 7.298 0.000 1 343 . 78 LEU N N 115.398 0.060 1 344 . 78 LEU CA C 56.971 0.000 1 345 . 78 LEU CB C 40.804 0.000 1 346 . 79 ILE H H 8.422 0.000 1 347 . 79 ILE N N 117.724 0.000 1 348 . 79 ILE CA C 65.362 0.000 1 349 . 79 ILE C C 177.000 0.000 1 350 . 80 HIS H H 8.397 0.007 1 351 . 80 HIS N N 113.459 0.060 1 352 . 80 HIS CA C 58.582 0.000 1 353 . 80 HIS C C 176.000 0.000 1 354 . 80 HIS CB C 28.727 0.000 1 355 . 81 ASN H H 8.490 0.004 1 356 . 81 ASN N N 114.253 0.000 1 357 . 81 ASN CA C 55.413 0.000 1 358 . 81 ASN C C 176.000 0.000 1 359 . 81 ASN CB C 37.520 0.000 1 360 . 82 LEU H H 8.906 0.007 1 361 . 82 LEU N N 117.278 0.020 1 362 . 82 LEU CA C 57.668 0.000 1 363 . 82 LEU C C 175.000 0.000 1 364 . 82 LEU CB C 40.559 0.000 1 365 . 83 LYS H H 8.184 0.005 1 366 . 83 LYS N N 115.623 0.010 1 367 . 83 LYS CA C 60.177 0.000 1 368 . 83 LYS C C 175.000 0.000 1 369 . 83 LYS CB C 31.393 0.000 1 370 . 84 ARG H H 7.228 0.000 1 371 . 84 ARG N N 116.707 0.060 1 372 . 84 ARG CA C 58.717 0.000 1 373 . 84 ARG CB C 28.820 0.000 1 374 . 85 ILE H H 8.220 0.004 1 375 . 85 ILE N N 115.900 0.080 1 376 . 85 ILE CA C 63.890 0.000 1 377 . 85 ILE C C 177.000 0.000 1 378 . 85 ILE CB C 37.111 0.000 1 379 . 86 ARG H H 8.373 0.000 1 380 . 86 ARG N N 118.027 0.000 1 381 . 86 ARG CA C 59.327 0.000 1 382 . 86 ARG C C 177.000 0.000 1 383 . 87 LYS H H 7.231 0.000 1 384 . 87 LYS N N 114.527 0.000 1 385 . 87 LYS CA C 59.398 0.000 1 386 . 87 LYS C C 174.000 0.000 1 387 . 87 LYS CB C 31.390 0.000 1 388 . 88 VAL H H 7.772 0.001 1 389 . 88 VAL N N 117.052 0.030 1 390 . 88 VAL CA C 65.120 0.000 1 391 . 88 VAL CB C 30.956 0.000 1 392 . 89 LEU H H 8.390 0.000 1 393 . 89 LEU N N 117.070 0.000 1 394 . 89 LEU C C 176.000 0.000 1 395 . 90 GLN H H 8.130 0.004 1 396 . 90 GLN N N 114.030 0.010 1 397 . 90 GLN CA C 58.576 0.000 1 398 . 90 GLN C C 176.000 0.000 1 399 . 90 GLN CB C 27.563 0.000 1 400 . 91 GLY H H 7.859 0.000 1 401 . 91 GLY N N 102.789 0.000 1 402 . 91 GLY CA C 46.193 0.000 1 403 . 91 GLY C C 178.000 0.000 1 404 . 92 LYS H H 8.074 0.000 1 405 . 92 LYS N N 118.296 0.000 1 406 . 92 LYS CA C 57.575 0.000 1 407 . 92 LYS C C 175.000 0.000 1 408 . 93 PHE H H 8.290 0.002 1 409 . 93 PHE N N 113.559 0.150 1 410 . 93 PHE CA C 57.434 0.000 1 411 . 93 PHE C C 178.000 0.000 1 412 . 93 PHE CB C 37.724 0.000 1 413 . 94 HIS H H 7.854 0.002 1 414 . 94 HIS N N 113.409 0.040 1 415 . 94 HIS CA C 56.913 0.000 1 416 . 94 HIS C C 178.000 0.000 1 417 . 94 HIS CB C 27.750 0.000 1 418 . 95 GLY H H 8.196 0.000 1 419 . 95 GLY N N 104.540 0.000 1 420 . 95 GLY CA C 45.368 0.000 1 421 . 95 GLY C C 180.000 0.000 1 422 . 96 ASN H H 7.914 0.005 1 423 . 96 ASN N N 113.866 0.020 1 424 . 96 ASN CA C 51.151 0.000 1 425 . 96 ASN CB C 37.823 0.000 1 426 . 97 PRO C C 175.000 0.000 1 427 . 98 MET H H 8.785 0.000 1 428 . 98 MET N N 114.921 0.000 1 429 . 98 MET CA C 59.614 0.000 1 430 . 99 HIS H H 7.639 0.003 1 431 . 99 HIS N N 112.590 0.020 1 432 . 99 HIS CA C 57.761 0.000 1 433 . 99 HIS C C 177.000 0.000 1 434 . 99 HIS CB C 28.066 0.000 1 435 . 100 VAL H H 7.345 0.001 1 436 . 100 VAL N N 115.542 0.060 1 437 . 100 VAL CA C 65.538 0.000 1 438 . 100 VAL C C 178.000 0.000 1 439 . 100 VAL CB C 29.966 0.000 1 440 . 101 ALA H H 7.308 0.000 1 441 . 101 ALA N N 117.742 0.000 1 442 . 101 ALA CA C 65.516 0.000 1 443 . 101 ALA C C 175.000 0.000 1 444 . 101 ALA CB C 16.720 0.000 1 445 . 102 VAL H H 7.919 0.003 1 446 . 102 VAL N N 117.358 0.050 1 447 . 102 VAL CA C 65.736 0.000 1 448 . 102 VAL C C 176.000 0.000 1 449 . 102 VAL CB C 30.866 0.000 1 450 . 103 VAL H H 7.637 0.001 1 451 . 103 VAL N N 117.862 0.030 1 452 . 103 VAL CA C 65.903 0.000 1 453 . 103 VAL C C 175.000 0.000 1 454 . 103 VAL CB C 30.631 0.000 1 455 . 104 ILE H H 8.075 0.000 1 456 . 104 ILE N N 118.090 0.000 1 457 . 104 ILE CA C 65.895 0.000 1 458 . 104 ILE C C 176.000 0.000 1 459 . 105 SER H H 8.191 0.004 1 460 . 105 SER N N 110.760 0.010 1 461 . 105 SER CA C 61.319 0.000 1 462 . 105 SER C C 176.000 0.000 1 463 . 105 SER CB C 62.228 0.000 1 464 . 106 ASN H H 8.499 0.000 1 465 . 106 ASN N N 116.956 0.030 1 466 . 106 ASN CA C 55.501 0.000 1 467 . 106 ASN CB C 37.340 0.000 1 468 . 107 CYS H H 8.333 0.004 1 469 . 107 CYS N N 118.597 0.030 1 470 . 107 CYS CA C 63.831 0.000 1 471 . 107 CYS C C 178.000 0.000 1 472 . 107 CYS CB C 25.438 0.000 1 473 . 108 LEU H H 8.086 0.001 1 474 . 108 LEU N N 115.480 0.190 1 475 . 108 LEU CA C 57.751 0.000 1 476 . 108 LEU CB C 39.759 0.000 1 477 . 109 ARG H H 8.122 0.002 1 478 . 109 ARG N N 116.596 0.030 1 479 . 109 ARG CA C 59.133 0.000 1 480 . 109 ARG C C 175.000 0.000 1 481 . 109 ARG CB C 29.540 0.000 1 482 . 110 GLU H H 8.267 0.006 1 483 . 110 GLU N N 120.156 0.030 1 484 . 110 GLU CA C 57.837 0.000 1 485 . 110 GLU C C 175.000 0.000 1 486 . 110 GLU CB C 27.030 0.000 1 487 . 111 GLU H H 8.120 0.005 1 488 . 111 GLU N N 115.340 0.010 1 489 . 111 GLU CA C 59.497 0.000 1 490 . 111 GLU C C 175.000 0.000 1 491 . 111 GLU CB C 30.034 0.000 1 492 . 112 ARG H H 7.441 0.001 1 493 . 112 ARG N N 112.572 0.000 1 494 . 112 ARG CA C 60.034 0.000 1 495 . 112 ARG C C 175.000 0.000 1 496 . 112 ARG CB C 29.255 0.000 1 497 . 113 ARG H H 8.049 0.004 1 498 . 113 ARG N N 119.585 0.000 1 499 . 113 ARG CA C 59.110 0.000 1 500 . 113 ARG C C 175.000 0.000 1 501 . 113 ARG CB C 28.955 0.000 1 502 . 114 ILE H H 8.213 0.000 1 503 . 114 ILE N N 119.850 0.000 1 504 . 114 ILE CA C 64.080 0.000 1 505 . 114 ILE C C 177.000 0.000 1 506 . 115 LEU H H 8.554 0.004 1 507 . 115 LEU N N 117.114 0.050 1 508 . 115 LEU CA C 57.890 0.000 1 509 . 115 LEU C C 175.000 0.000 1 510 . 115 LEU CB C 40.401 0.000 1 511 . 116 ALA H H 7.771 0.006 1 512 . 116 ALA N N 116.732 0.030 1 513 . 116 ALA CA C 54.081 0.000 1 514 . 116 ALA C C 173.000 0.000 1 515 . 116 ALA CB C 16.780 0.000 1 516 . 117 ALA H H 7.863 0.000 1 517 . 117 ALA N N 120.074 0.000 1 518 . 117 ALA CA C 53.914 0.000 1 519 . 117 ALA C C 175.000 0.000 1 520 . 117 ALA CB C 16.944 0.000 1 521 . 118 ALA H H 7.695 0.000 1 522 . 118 ALA N N 116.743 0.000 1 523 . 118 ALA CA C 52.165 0.000 1 524 . 118 ALA C C 176.000 0.000 1 525 . 119 ASN H H 7.638 0.000 1 526 . 119 ASN N N 112.407 0.000 1 527 . 119 ASN CA C 52.979 0.000 1 528 . 119 ASN C C 180.000 0.000 1 529 . 119 ASN CB C 37.750 0.000 1 530 . 120 MET H H 7.891 0.004 1 531 . 120 MET N N 117.280 0.030 1 532 . 120 MET CA C 52.859 0.000 1 533 . 120 MET CB C 31.706 0.000 1 534 . 122 VAL H H 8.230 0.001 1 535 . 122 VAL N N 117.128 0.030 1 536 . 122 VAL CA C 61.850 0.000 1 537 . 122 VAL C C 179.000 0.000 1 538 . 122 VAL CB C 31.759 0.000 1 539 . 123 GLN H H 7.906 0.001 1 540 . 123 GLN N N 124.956 0.080 1 541 . 123 GLN CA C 56.546 0.000 1 542 . 123 GLN CB C 29.873 0.000 1 stop_ save_