data_5392 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of HMG box 5 in human upstream binding factor ; _BMRB_accession_number 5392 _BMRB_flat_file_name bmr5392.str _Entry_type original _Submission_date 2002-06-10 _Accession_date 2002-06-10 _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 Yang W. . . 2 Xu Y. . . 3 Wu J. . . 4 Zeng W. . . 5 Shi Y. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 469 "13C chemical shifts" 363 "15N chemical shifts" 89 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-12-08 original author . stop_ _Original_release_date 2003-12-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure and DNA binding property of the fifth HMG box domain in comparison with the first HMG box domain in human upstream binding factor ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12590579 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yang W. . . 2 Xu Y. . . 3 Wu J. . . 4 Zeng W. . . 5 Shi Y. . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 42 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1930 _Page_last 1938 _Year 2003 _Details . loop_ _Keyword hUBF 'HMG box 5' 'DNA binding domain' stop_ save_ ################################## # Molecular system description # ################################## save_system_Upstream_binding_factor_1 _Saveframe_category molecular_system _Mol_system_name 'Upstream binding factor 1' _Abbreviation_common Ubf1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'upstream binding factor 1' $UBF1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_UBF1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common UBF1 _Abbreviation_common UBF1 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 84 _Mol_residue_sequence ; GKLPESPKRAEEIWQQSVIG DYLARFKNDRVKALKAMEMT WNNMEKKEKLMWIKKAAEDQ KRYERELSEMRAPPAATNSS KKLE ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 LYS 3 LEU 4 PRO 5 GLU 6 SER 7 PRO 8 LYS 9 ARG 10 ALA 11 GLU 12 GLU 13 ILE 14 TRP 15 GLN 16 GLN 17 SER 18 VAL 19 ILE 20 GLY 21 ASP 22 TYR 23 LEU 24 ALA 25 ARG 26 PHE 27 LYS 28 ASN 29 ASP 30 ARG 31 VAL 32 LYS 33 ALA 34 LEU 35 LYS 36 ALA 37 MET 38 GLU 39 MET 40 THR 41 TRP 42 ASN 43 ASN 44 MET 45 GLU 46 LYS 47 LYS 48 GLU 49 LYS 50 LEU 51 MET 52 TRP 53 ILE 54 LYS 55 LYS 56 ALA 57 ALA 58 GLU 59 ASP 60 GLN 61 LYS 62 ARG 63 TYR 64 GLU 65 ARG 66 GLU 67 LEU 68 SER 69 GLU 70 MET 71 ARG 72 ALA 73 PRO 74 PRO 75 ALA 76 ALA 77 THR 78 ASN 79 SER 80 SER 81 LYS 82 LYS 83 LEU 84 GLU 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 1L8Y "Solution Structure Of Hmg Box 5 In Human Upstream Binding Factor" 100.00 91 100.00 100.00 1.88e-52 PDB 1L8Z "Solution Structure Of Hmg Box 5 In Human Upstream Binding Factor" 100.00 91 100.00 100.00 1.88e-52 PDB 2HDZ "Crystal Structure Analysis Of The Ubf Hmg Box5" 100.00 91 100.00 100.00 1.88e-52 DBJ BAB23701 "unnamed protein product [Mus musculus]" 98.81 752 98.80 100.00 9.17e-47 DBJ BAE01971 "unnamed protein product [Macaca fascicularis]" 98.81 400 98.80 100.00 3.27e-49 DBJ BAE90957 "unnamed protein product [Macaca fascicularis]" 98.81 452 98.80 100.00 1.36e-48 DBJ BAF84422 "unnamed protein product [Homo sapiens]" 98.81 764 98.80 100.00 6.42e-47 DBJ BAF85207 "unnamed protein product [Homo sapiens]" 98.81 764 98.80 100.00 6.42e-47 EMBL CAA37469 "unnamed protein product [Homo sapiens]" 98.81 764 98.80 100.00 6.42e-47 EMBL CAA37548 "unnamed protein product [Homo sapiens]" 98.81 764 98.80 100.00 6.42e-47 EMBL CAA40016 "autoantigen NOR-90 [Homo sapiens]" 98.81 727 98.80 100.00 4.49e-47 EMBL CAA43222 "transcription factor UBF [Mus musculus]" 98.81 765 98.80 100.00 7.01e-47 GB AAB38418 "putative [Cricetulus griseus]" 98.81 764 98.80 100.00 7.77e-47 GB AAB38419 "putative [Cricetulus griseus]" 98.81 727 98.80 100.00 5.54e-47 GB AAC51239 "ribosomal RNA upstream binding transcription factor [Homo sapiens]" 98.81 654 98.80 100.00 3.68e-47 GB AAH42297 "Upstream binding transcription factor, RNA polymerase I [Homo sapiens]" 98.81 727 98.80 100.00 4.49e-47 GB EAW51616 "upstream binding transcription factor, RNA polymerase I, isoform CRA_a [Homo sapiens]" 98.81 505 98.80 100.00 3.88e-48 PRF 1608205A "nucleolar transcription factor UBF" 98.81 764 98.80 100.00 6.42e-47 REF NP_001037848 "nucleolar transcription factor 1 isoform 2 [Mus musculus]" 98.81 727 98.80 100.00 4.63e-47 REF NP_001070151 "nucleolar transcription factor 1 isoform b [Homo sapiens]" 98.81 727 98.80 100.00 4.49e-47 REF NP_001070152 "nucleolar transcription factor 1 isoform b [Homo sapiens]" 98.81 727 98.80 100.00 4.49e-47 REF NP_001099193 "nucleolar transcription factor 1 isoform 1 [Rattus norvegicus]" 98.81 727 98.80 100.00 4.32e-47 REF NP_001121162 "nucleolar transcription factor 1 isoform 2 [Rattus norvegicus]" 98.81 764 98.80 100.00 7.39e-47 SP P17480 "RecName: Full=Nucleolar transcription factor 1; AltName: Full=Autoantigen NOR-90; AltName: Full=Upstream-binding factor 1; Shor" 98.81 764 98.80 100.00 6.42e-47 SP P25976 "RecName: Full=Nucleolar transcription factor 1; AltName: Full=Upstream-binding factor 1; Short=UBF-1 [Mus musculus]" 98.81 765 98.80 100.00 7.01e-47 SP P25977 "RecName: Full=Nucleolar transcription factor 1; AltName: Full=Upstream-binding factor 1; Short=UBF-1 [Rattus norvegicus]" 98.81 764 98.80 100.00 7.39e-47 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $UBF1 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 $UBF1 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3) PET-22B stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $UBF1 3 mM '[U-15N; U-13C]' NaPO4 45 mM . H20 90 % . D20 10 % . stop_ save_ save_sample2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $UBF1 3 mM '[U-15N; U-13C]' NaPO4 45 mM . D20 100 % . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Task processing stop_ _Details 'F.Delagio and A.Bax' save_ save_PIPP _Saveframe_category software _Name PIPP _Version . loop_ _Task 'data analysis' stop_ _Details D.S.Garrett save_ save_CNS _Saveframe_category software _Name CNS _Version 1.0 loop_ _Task 'structure solution' refinement stop_ _Details A.T.Brunger save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated-NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated-NOESY' _Sample_label . save_ save_3D_13C-separated-NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated-NOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated-NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated-NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.5 . n/a temperature 300 . K 'ionic strength' 45 . mM pressure 1 . atm 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 H2O H 1 'methyl protons' ppm 4.730 internal direct cyclindrical internal parallel_to_Bo 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_chemical_shift1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'upstream binding factor 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 GLY CA C 44.79 0.1 1 2 . 1 GLY HA2 H 3.95 0.05 1 3 . 1 GLY C C 173.74 0.1 1 4 . 2 LYS N N 121.07 0.1 1 5 . 2 LYS H H 8.09 0.05 1 6 . 2 LYS CA C 55.72 0.1 1 7 . 2 LYS HA H 4.32 0.05 1 8 . 2 LYS CB C 33.08 0.1 1 9 . 2 LYS HB2 H 1.74 0.05 1 10 . 2 LYS C C 175.79 0.1 1 11 . 2 LYS CG C 24.52 0.1 1 12 . 2 LYS HG2 H 1.38 0.05 1 13 . 2 LYS CD C 29.21 0.1 1 14 . 2 LYS HD2 H 1.64 0.05 1 15 . 2 LYS CE C 42.21 0.1 1 16 . 2 LYS HE2 H 2.95 0.05 1 17 . 3 LEU N N 124.25 0.1 1 18 . 3 LEU H H 8.25 0.05 1 19 . 3 LEU CA C 52.84 0.1 1 20 . 3 LEU HA H 4.60 0.05 1 21 . 3 LEU CB C 41.75 0.1 1 22 . 3 LEU HB2 H 1.62 0.05 1 23 . 3 LEU CG C 27.21 0.1 1 24 . 3 LEU HG H 1.68 0.05 1 25 . 3 LEU CD1 C 25.15 0.1 1 26 . 3 LEU CD2 C 23.46 0.1 1 27 . 3 LEU HD1 H 0.94 0.05 1 28 . 3 LEU HD2 H 0.90 0.05 1 29 . 4 PRO CA C 62.13 0.1 1 30 . 4 PRO HA H 4.41 0.05 1 31 . 4 PRO CB C 31.69 0.1 1 32 . 4 PRO HB2 H 2.59 0.05 2 33 . 4 PRO HB3 H 1.80 0.05 2 34 . 4 PRO C C 176.01 0.1 1 35 . 4 PRO CG C 27.58 0.1 1 36 . 4 PRO HG2 H 1.68 0.05 1 37 . 4 PRO CD C 50.71 0.1 1 38 . 4 PRO HD2 H 3.40 0.05 1 39 . 5 GLU N N 122.05 0.1 1 40 . 5 GLU H H 8.95 0.05 1 41 . 5 GLU CA C 56.40 0.1 1 42 . 5 GLU HA H 4.17 0.05 1 43 . 5 GLU CB C 29.76 0.1 1 44 . 5 GLU HB2 H 1.92 0.05 2 45 . 5 GLU HB3 H 1.98 0.05 2 46 . 5 GLU C C 177.73 0.1 1 47 . 5 GLU CG C 36.21 0.1 1 48 . 5 GLU HG2 H 2.36 0.05 1 49 . 6 SER N N 121.03 0.1 1 50 . 6 SER H H 8.66 0.05 1 51 . 6 SER CA C 57.93 0.1 1 52 . 6 SER HA H 4.03 0.05 1 53 . 6 SER CB C 61.78 0.1 1 54 . 6 SER HB2 H 3.78 0.05 2 55 . 6 SER HB3 H 3.65 0.05 2 56 . 7 PRO CA C 62.42 0.1 1 57 . 7 PRO HA H 4.35 0.05 1 58 . 7 PRO CB C 31.15 0.1 1 59 . 7 PRO HB2 H 1.86 0.05 2 60 . 7 PRO HB3 H 1.96 0.05 2 61 . 7 PRO C C 176.72 0.1 1 62 . 7 PRO CG C 24.73 0.1 1 63 . 7 PRO HG2 H 1.38 0.05 1 64 . 7 PRO CD C 50.70 0.1 1 65 . 7 PRO HD2 H 3.14 0.05 1 66 . 8 LYS N N 124.19 0.1 1 67 . 8 LYS H H 9.01 0.05 1 68 . 8 LYS CA C 55.32 0.1 1 69 . 8 LYS HA H 4.30 0.05 1 70 . 8 LYS CB C 34.39 0.1 1 71 . 8 LYS HB2 H 1.55 0.05 1 72 . 8 LYS C C 176.72 0.1 1 73 . 8 LYS CG C 24.73 0.1 1 74 . 8 LYS HG2 H 1.38 0.05 1 75 . 8 LYS CD C 28.95 0.1 1 76 . 8 LYS HD2 H 1.46 0.05 1 77 . 8 LYS CE C 45.38 0.1 1 78 . 8 LYS HE2 H 2.90 0.05 1 79 . 9 ARG N N 119.96 0.1 1 80 . 9 ARG H H 8.75 0.05 1 81 . 9 ARG CA C 55.31 0.1 1 82 . 9 ARG HA H 4.35 0.05 1 83 . 9 ARG CB C 31.23 0.1 1 84 . 9 ARG HB2 H 1.62 0.05 2 85 . 9 ARG HB3 H 2.06 0.05 2 86 . 9 ARG C C 177.66 0.1 1 87 . 9 ARG CG C 28.08 0.1 1 88 . 9 ARG HG2 H 1.71 0.05 1 89 . 9 ARG CD C 43.41 0.1 1 90 . 9 ARG HD2 H 3.21 0.05 1 91 . 10 ALA N N 124.95 0.1 1 92 . 10 ALA H H 9.05 0.05 1 93 . 10 ALA CA C 56.25 0.1 1 94 . 10 ALA HA H 3.92 0.05 1 95 . 10 ALA CB C 18.73 0.1 1 96 . 10 ALA HB H 1.60 0.05 1 97 . 10 ALA C C 177.98 0.1 1 98 . 11 GLU N N 115.45 0.1 1 99 . 11 GLU H H 8.86 0.05 1 100 . 11 GLU CA C 58.32 0.1 1 101 . 11 GLU HA H 2.05 0.05 1 102 . 11 GLU CB C 28.80 0.1 1 103 . 11 GLU HB2 H 1.04 0.05 2 104 . 11 GLU HB3 H 0.97 0.05 2 105 . 11 GLU C C 178.02 0.1 1 106 . 11 GLU CG C 34.36 0.1 1 107 . 11 GLU HG2 H 1.54 0.05 1 108 . 12 GLU N N 117.00 0.1 1 109 . 12 GLU H H 6.73 0.05 1 110 . 12 GLU CA C 58.39 0.1 1 111 . 12 GLU HA H 3.76 0.05 1 112 . 12 GLU CB C 30.10 0.1 1 113 . 12 GLU HB2 H 2.20 0.05 2 114 . 12 GLU HB3 H 1.91 0.05 2 115 . 12 GLU C C 178.81 0.1 1 116 . 12 GLU CG C 37.13 0.1 1 117 . 12 GLU HG2 H 2.09 0.05 1 118 . 13 ILE N N 121.47 0.1 1 119 . 13 ILE H H 7.89 0.05 1 120 . 13 ILE CA C 65.36 0.1 1 121 . 13 ILE HA H 3.59 0.05 1 122 . 13 ILE CB C 38.46 0.1 1 123 . 13 ILE HB H 2.05 0.05 1 124 . 13 ILE C C 178.72 0.1 1 125 . 13 ILE CG1 C 29.24 0.1 1 126 . 13 ILE CG2 C 18.18 0.1 1 127 . 13 ILE HG12 H 1.80 0.05 1 128 . 13 ILE HG2 H 1.28 0.05 1 129 . 13 ILE CD1 C 13.27 0.1 1 130 . 13 ILE HD1 H 0.84 0.05 1 131 . 14 TRP N N 122.11 0.1 1 132 . 14 TRP H H 8.03 0.05 1 133 . 14 TRP CA C 61.79 0.1 1 134 . 14 TRP HA H 2.61 0.05 1 135 . 14 TRP CB C 27.28 0.1 1 136 . 14 TRP HB2 H 1.93 0.05 1 137 . 14 TRP C C 178.90 0.1 1 138 . 14 TRP NE1 N 131.09 0.1 1 139 . 14 TRP HH2 H 7.17 0.05 1 140 . 14 TRP HD1 H 5.97 0.05 1 141 . 14 TRP HZ2 H 7.57 0.05 1 142 . 14 TRP HZ3 H 6.88 0.05 1 143 . 14 TRP HE1 H 10.22 0.05 1 144 . 14 TRP HE3 H 6.28 0.05 1 145 . 15 GLN N N 118.91 0.1 1 146 . 15 GLN H H 8.47 0.05 1 147 . 15 GLN CA C 58.66 0.1 1 148 . 15 GLN HA H 2.81 0.05 1 149 . 15 GLN CB C 27.73 0.1 1 150 . 15 GLN HB2 H 1.48 0.05 1 151 . 15 GLN C C 177.85 0.1 1 152 . 15 GLN CG C 34.03 0.1 1 153 . 15 GLN HG2 H 2.15 0.05 1 154 . 15 GLN CD C 179.30 0.1 1 155 . 15 GLN NE2 N 109.35 0.1 1 156 . 15 GLN HE21 H 6.54 0.05 2 157 . 15 GLN HE22 H 7.45 0.05 2 158 . 16 GLN N N 114.50 0.1 1 159 . 16 GLN H H 7.49 0.05 1 160 . 16 GLN CA C 57.99 0.1 1 161 . 16 GLN HA H 3.80 0.05 1 162 . 16 GLN CB C 27.86 0.1 1 163 . 16 GLN HB2 H 2.05 0.05 1 164 . 16 GLN C C 177.42 0.1 1 165 . 16 GLN CG C 33.90 0.1 1 166 . 16 GLN HG2 H 2.42 0.05 2 167 . 16 GLN HG3 H 2.47 0.05 2 168 . 16 GLN CD C 179.30 0.1 1 169 . 16 GLN NE2 N 109.35 0.1 1 170 . 16 GLN HE21 H 6.54 0.05 2 171 . 16 GLN HE22 H 7.45 0.05 2 172 . 17 SER N N 114.38 0.1 1 173 . 17 SER H H 7.44 0.05 1 174 . 17 SER CA C 60.58 0.1 1 175 . 17 SER HA H 4.34 0.05 1 176 . 17 SER CB C 63.66 0.1 1 177 . 17 SER HB2 H 4.04 0.05 1 178 . 17 SER HB3 H 3.95 0.05 1 179 . 17 SER C C 175.88 0.1 1 180 . 18 VAL N N 111.48 0.1 1 181 . 18 VAL H H 6.81 0.05 1 182 . 18 VAL CA C 61.65 0.1 1 183 . 18 VAL HA H 4.68 0.05 1 184 . 18 VAL CB C 33.12 0.1 1 185 . 18 VAL HB H 2.41 0.05 1 186 . 18 VAL C C 178.20 0.1 1 187 . 18 VAL CG1 C 20.48 0.1 1 188 . 18 VAL CG2 C 16.90 0.1 1 189 . 18 VAL HG1 H 0.56 0.05 1 190 . 18 VAL HG2 H -0.34 0.05 1 191 . 19 ILE N N 123.52 0.1 1 192 . 19 ILE H H 7.99 0.05 1 193 . 19 ILE CA C 64.23 0.1 1 194 . 19 ILE HA H 4.11 0.05 1 195 . 19 ILE CB C 36.73 0.1 1 196 . 19 ILE HB H 1.80 0.05 1 197 . 19 ILE C C 175.87 0.1 1 198 . 19 ILE CG1 C 29.10 0.1 1 199 . 19 ILE CG2 C 16.29 0.1 1 200 . 19 ILE HG13 H 1.13 0.05 2 201 . 19 ILE HG12 H 1.22 0.05 2 202 . 19 ILE HG2 H 0.89 0.05 1 203 . 19 ILE CD1 C 14.16 0.1 1 204 . 19 ILE HD1 H 0.72 0.05 1 205 . 20 GLY N N 109.45 0.1 1 206 . 20 GLY H H 8.47 0.05 1 207 . 20 GLY CA C 47.14 0.1 1 208 . 20 GLY HA2 H 3.83 0.05 2 209 . 20 GLY HA3 H 3.72 0.05 2 210 . 20 GLY C C 176.91 0.1 1 211 . 21 ASP N N 122.56 0.1 1 212 . 21 ASP H H 7.79 0.05 1 213 . 21 ASP CA C 56.86 0.1 1 214 . 21 ASP HA H 4.43 0.05 1 215 . 21 ASP CB C 40.90 0.1 1 216 . 21 ASP HB2 H 2.66 0.05 2 217 . 21 ASP HB3 H 2.82 0.05 2 218 . 21 ASP C C 179.05 0.1 1 219 . 22 TYR N N 119.61 0.1 1 220 . 22 TYR HD1 H 7.31 0.05 1 221 . 22 TYR HD2 H 7.31 0.05 1 222 . 22 TYR H H 8.08 0.05 1 223 . 22 TYR HE1 H 6.78 0.05 1 224 . 22 TYR HE2 H 6.78 0.05 1 225 . 22 TYR CA C 63.00 0.1 1 226 . 22 TYR HA H 4.00 0.05 1 227 . 22 TYR CB C 38.72 0.1 1 228 . 22 TYR HB2 H 3.16 0.05 2 229 . 22 TYR HB3 H 2.80 0.05 2 230 . 22 TYR C C 178.49 0.1 1 231 . 23 LEU N N 119.81 0.1 1 232 . 23 LEU H H 9.22 0.05 1 233 . 23 LEU CA C 58.49 0.1 1 234 . 23 LEU HA H 3.84 0.05 1 235 . 23 LEU CB C 40.78 0.1 1 236 . 23 LEU HB2 H 1.87 0.05 2 237 . 23 LEU HB3 H 1.52 0.05 2 238 . 23 LEU C C 179.28 0.1 1 239 . 23 LEU CG C 26.66 0.1 1 240 . 23 LEU HG H 1.69 0.05 1 241 . 23 LEU CD1 C 25.67 0.1 1 242 . 23 LEU CD2 C 21.85 0.1 1 243 . 23 LEU HD1 H 0.82 0.05 1 244 . 23 LEU HD2 H 0.63 0.05 1 245 . 24 ALA N N 120.20 0.1 1 246 . 24 ALA H H 7.53 0.05 1 247 . 24 ALA CA C 54.88 0.1 1 248 . 24 ALA HA H 4.14 0.05 1 249 . 24 ALA CB C 17.52 0.1 1 250 . 24 ALA HB H 1.47 0.05 1 251 . 24 ALA C C 181.45 0.1 1 252 . 25 ARG N N 119.39 0.1 1 253 . 25 ARG H H 7.84 0.05 1 254 . 25 ARG CA C 58.67 0.1 1 255 . 25 ARG HA H 3.83 0.05 1 256 . 25 ARG CB C 30.23 0.1 1 257 . 25 ARG HB2 H 1.40 0.05 2 258 . 25 ARG HB3 H 1.61 0.05 2 259 . 25 ARG C C 177.49 0.1 1 260 . 25 ARG CG C 26.84 0.1 1 261 . 25 ARG HG2 H 0.95 0.05 2 262 . 25 ARG HG3 H 1.38 0.05 2 263 . 25 ARG CD C 43.75 0.1 1 264 . 25 ARG HD2 H 2.70 0.05 2 265 . 25 ARG HD3 H 2.78 0.05 2 266 . 26 PHE N N 114.39 0.1 1 267 . 26 PHE H H 7.70 0.05 1 268 . 26 PHE CA C 58.05 0.1 1 269 . 26 PHE HD1 H 7.53 0.05 1 270 . 26 PHE HD2 H 7.53 0.05 1 271 . 26 PHE HE1 H 7.31 0.05 1 272 . 26 PHE HE2 H 7.31 0.05 1 273 . 26 PHE HA H 4.63 0.05 1 274 . 26 PHE CB C 37.59 0.1 1 275 . 26 PHE HB2 H 2.67 0.05 2 276 . 26 PHE HB3 H 3.62 0.05 2 277 . 26 PHE C C 175.16 0.1 1 278 . 27 LYS N N 119.13 0.1 1 279 . 27 LYS H H 7.85 0.05 1 280 . 27 LYS CA C 57.26 0.1 1 281 . 27 LYS HA H 3.92 0.05 1 282 . 27 LYS CB C 28.92 0.1 1 283 . 27 LYS HB2 H 1.89 0.05 1 284 . 27 LYS C C 176.16 0.1 1 285 . 27 LYS CG C 25.07 0.1 1 286 . 27 LYS HG2 H 0.77 0.05 2 287 . 27 LYS HG3 H 1.34 0.05 2 288 . 27 LYS CD C 29.16 0.1 1 289 . 27 LYS HD2 H 1.67 0.05 1 290 . 27 LYS CE C 42.28 0.1 1 291 . 27 LYS HE2 H 2.98 0.05 1 292 . 28 ASN N N 109.93 0.1 1 293 . 28 ASN H H 9.36 0.05 1 294 . 28 ASN CA C 54.54 0.1 1 295 . 28 ASN HA H 4.00 0.05 1 296 . 28 ASN CB C 37.17 0.1 1 297 . 28 ASN HB2 H 3.08 0.05 2 298 . 28 ASN HB3 H 2.90 0.05 2 299 . 28 ASN C C 173.66 0.1 1 300 . 28 ASN CG C 178.35 0.1 1 301 . 28 ASN ND2 N 112.31 0.1 1 302 . 28 ASN HD21 H 7.54 0.05 2 303 . 28 ASN HD22 H 6.76 0.05 2 304 . 29 ASP N N 119.21 0.1 1 305 . 29 ASP H H 7.55 0.05 1 306 . 29 ASP CA C 53.35 0.1 1 307 . 29 ASP HA H 4.66 0.05 1 308 . 29 ASP CB C 40.49 0.1 1 309 . 29 ASP HB2 H 3.23 0.05 2 310 . 29 ASP HB3 H 2.58 0.05 2 311 . 29 ASP C C 175.38 0.1 1 312 . 30 ARG N N 127.23 0.1 1 313 . 30 ARG H H 8.38 0.05 1 314 . 30 ARG CA C 59.44 0.1 1 315 . 30 ARG HA H 3.66 0.05 1 316 . 30 ARG CB C 30.30 0.1 1 317 . 30 ARG HB2 H 1.77 0.05 1 318 . 30 ARG C C 177.45 0.1 1 319 . 30 ARG CG C 27.81 0.1 1 320 . 30 ARG HG2 H 1.54 0.05 1 321 . 30 ARG CD C 42.97 0.1 1 322 . 30 ARG HD2 H 3.15 0.05 1 323 . 31 VAL N N 118.55 0.1 1 324 . 31 VAL H H 7.82 0.05 1 325 . 31 VAL CA C 66.31 0.1 1 326 . 31 VAL HA H 3.50 0.05 1 327 . 31 VAL CB C 31.20 0.1 1 328 . 31 VAL HB H 2.15 0.05 1 329 . 31 VAL C C 173.18 0.1 1 330 . 31 VAL CG1 C 22.73 0.1 1 331 . 31 VAL CG2 C 20.27 0.1 1 332 . 31 VAL HG1 H 0.99 0.05 1 333 . 31 VAL HG2 H 0.85 0.05 1 334 . 32 LYS N N 119.34 0.1 1 335 . 32 LYS H H 7.60 0.05 1 336 . 32 LYS CA C 59.34 0.1 1 337 . 32 LYS HA H 3.65 0.05 1 338 . 32 LYS CB C 32.78 0.1 1 339 . 32 LYS HB2 H 1.26 0.05 2 340 . 32 LYS HB3 H 1.51 0.05 2 341 . 32 LYS C C 179.29 0.1 1 342 . 32 LYS CG C 26.25 0.1 1 343 . 32 LYS HG2 H 1.14 0.05 2 344 . 32 LYS HG3 H 1.42 0.05 2 345 . 32 LYS CD C 30.26 0.1 1 346 . 32 LYS HD2 H 1.65 0.05 1 347 . 32 LYS CE C 42.08 0.1 1 348 . 32 LYS HE2 H 2.97 0.05 1 349 . 33 ALA N N 120.87 0.1 1 350 . 33 ALA H H 8.19 0.05 1 351 . 33 ALA CA C 55.34 0.1 1 352 . 33 ALA HA H 3.70 0.05 1 353 . 33 ALA CB C 17.88 0.1 1 354 . 33 ALA HB H 1.32 0.05 1 355 . 33 ALA C C 178.46 0.1 1 356 . 34 LEU N N 117.82 0.1 1 357 . 34 LEU H H 8.28 0.05 1 358 . 34 LEU CA C 57.85 0.1 1 359 . 34 LEU HA H 3.95 0.05 1 360 . 34 LEU CB C 40.90 0.1 1 361 . 34 LEU HB2 H 1.73 0.05 2 362 . 34 LEU HB3 H 1.47 0.05 2 363 . 34 LEU C C 179.85 0.1 1 364 . 34 LEU CG C 27.42 0.1 1 365 . 34 LEU HG H 1.64 0.05 1 366 . 34 LEU CD1 C 24.56 0.1 1 367 . 34 LEU CD2 C 22.80 0.1 1 368 . 34 LEU HD1 H 0.77 0.05 1 369 . 34 LEU HD2 H 0.74 0.05 1 370 . 35 LYS N N 119.50 0.1 1 371 . 35 LYS H H 7.60 0.05 1 372 . 35 LYS CA C 58.46 0.1 1 373 . 35 LYS HA H 4.05 0.05 1 374 . 35 LYS CB C 31.53 0.1 1 375 . 35 LYS HB2 H 1.77 0.05 1 376 . 35 LYS C C 179.13 0.1 1 377 . 35 LYS CG C 24.74 0.1 1 378 . 35 LYS HG2 H 1.47 0.05 1 379 . 35 LYS CD C 28.13 0.1 1 380 . 35 LYS HD2 H 1.62 0.05 1 381 . 35 LYS CE C 42.04 0.1 1 382 . 35 LYS HE2 H 2.88 0.05 1 383 . 36 ALA N N 121.97 0.1 1 384 . 36 ALA H H 7.68 0.05 1 385 . 36 ALA CA C 55.00 0.1 1 386 . 36 ALA HA H 3.93 0.05 1 387 . 36 ALA CB C 18.90 0.1 1 388 . 36 ALA HB H 1.62 0.05 1 389 . 36 ALA C C 181.07 0.1 1 390 . 37 MET N N 120.50 0.1 1 391 . 37 MET H H 8.44 0.05 1 392 . 37 MET CA C 60.21 0.1 1 393 . 37 MET HA H 3.70 0.05 1 394 . 37 MET CB C 33.25 0.1 1 395 . 37 MET HB2 H 2.05 0.05 2 396 . 37 MET HB3 H 1.99 0.05 2 397 . 37 MET C C 178.12 0.1 1 398 . 37 MET CG C 31.07 0.1 1 399 . 37 MET HG2 H 1.78 0.05 2 400 . 37 MET HG3 H 0.76 0.05 2 401 . 37 MET HE H 1.55 0.05 1 402 . 38 GLU N N 121.59 0.1 1 403 . 38 GLU H H 8.32 0.05 1 404 . 38 GLU CA C 59.85 0.1 1 405 . 38 GLU HA H 4.06 0.05 1 406 . 38 GLU CB C 29.53 0.1 1 407 . 38 GLU HB2 H 2.12 0.05 1 408 . 38 GLU C C 178.73 0.1 1 409 . 38 GLU CG C 36.46 0.1 1 410 . 38 GLU HG2 H 2.45 0.05 1 411 . 39 MET N N 117.92 0.1 1 412 . 39 MET H H 7.66 0.05 1 413 . 39 MET CA C 58.45 0.1 1 414 . 39 MET HA H 4.19 0.05 1 415 . 39 MET CB C 31.86 0.1 1 416 . 39 MET HB2 H 2.62 0.05 2 417 . 39 MET HB3 H 2.22 0.05 2 418 . 39 MET C C 178.58 0.1 1 419 . 39 MET CG C 32.20 0.1 1 420 . 39 MET HG2 H 2.71 0.05 1 421 . 40 THR N N 117.43 0.1 1 422 . 40 THR H H 8.33 0.05 1 423 . 40 THR CA C 66.67 0.1 1 424 . 40 THR HA H 3.92 0.05 1 425 . 40 THR CB C 68.82 0.1 1 426 . 40 THR HB H 4.53 0.05 1 427 . 40 THR C C 176.81 0.1 1 428 . 40 THR CG2 C 22.59 0.1 1 429 . 40 THR HG2 H 1.41 0.05 1 430 . 41 TRP N N 122.24 0.1 1 431 . 41 TRP H H 8.57 0.05 1 432 . 41 TRP CA C 60.11 0.1 1 433 . 41 TRP HA H 3.57 0.05 1 434 . 41 TRP CB C 28.91 0.1 1 435 . 41 TRP HB2 H 2.91 0.05 2 436 . 41 TRP HB3 H 2.99 0.05 2 437 . 41 TRP C C 178.42 0.1 1 438 . 41 TRP NE1 N 128.05 0.1 1 439 . 41 TRP HZ2 H 7.85 0.05 1 440 . 41 TRP HD1 H 5.98 0.05 1 441 . 41 TRP HZ3 H 7.43 0.05 1 442 . 41 TRP HH2 H 7.59 0.05 1 443 . 41 TRP HE1 H 9.87 0.05 1 444 . 41 TRP HE3 H 7.13 0.05 1 445 . 42 ASN N N 115.91 0.1 1 446 . 42 ASN H H 8.17 0.05 1 447 . 42 ASN CA C 55.49 0.1 1 448 . 42 ASN HA H 4.21 0.05 1 449 . 42 ASN CB C 38.00 0.1 1 450 . 42 ASN HB2 H 2.75 0.05 2 451 . 42 ASN HB3 H 2.84 0.05 2 452 . 42 ASN C C 176.56 0.1 1 453 . 42 ASN CG C 176.25 0.1 1 454 . 42 ASN ND2 N 112.43 0.1 1 455 . 42 ASN HD21 H 7.09 0.05 2 456 . 42 ASN HD22 H 7.52 0.05 2 457 . 43 ASN N N 115.83 0.1 1 458 . 43 ASN H H 7.46 0.05 1 459 . 43 ASN CA C 52.79 0.1 1 460 . 43 ASN HA H 4.66 0.05 1 461 . 43 ASN CB C 39.52 0.1 1 462 . 43 ASN HB2 H 2.63 0.05 2 463 . 43 ASN HB3 H 2.87 0.05 2 464 . 43 ASN C C 174.35 0.1 1 465 . 43 ASN CG C 177.28 0.1 1 466 . 43 ASN ND2 N 112.41 0.1 1 467 . 43 ASN HD21 H 7.63 0.05 2 468 . 43 ASN HD22 H 6.92 0.05 2 469 . 44 MET N N 123.49 0.1 1 470 . 44 MET H H 6.99 0.05 1 471 . 44 MET CA C 56.75 0.1 1 472 . 44 MET HA H 3.92 0.05 1 473 . 44 MET CB C 33.91 0.1 1 474 . 44 MET HB2 H 1.74 0.05 2 475 . 44 MET HB3 H 1.28 0.05 2 476 . 44 MET C C 175.97 0.1 1 477 . 44 MET CG C 31.30 0.1 1 478 . 44 MET HG2 H 2.39 0.05 1 479 . 45 GLU N N 125.90 0.1 1 480 . 45 GLU H H 8.87 0.05 1 481 . 45 GLU CA C 56.54 0.1 1 482 . 45 GLU HA H 4.10 0.05 1 483 . 45 GLU CB C 30.07 0.1 1 484 . 45 GLU HB2 H 2.22 0.05 2 485 . 45 GLU HB3 H 1.99 0.05 2 486 . 45 GLU C C 177.62 0.1 1 487 . 45 GLU CG C 36.76 0.1 1 488 . 45 GLU HG2 H 2.41 0.05 1 489 . 46 LYS N N 124.11 0.1 1 490 . 46 LYS H H 8.64 0.05 1 491 . 46 LYS CA C 60.35 0.1 1 492 . 46 LYS HA H 3.67 0.05 1 493 . 46 LYS CB C 31.90 0.1 1 494 . 46 LYS HB2 H 1.77 0.05 2 495 . 46 LYS HB3 H 1.82 0.05 2 496 . 46 LYS C C 178.68 0.1 1 497 . 46 LYS CG C 24.90 0.1 1 498 . 46 LYS HG2 H 1.38 0.05 2 499 . 46 LYS HG3 H 1.44 0.05 2 500 . 46 LYS CD C 29.23 0.1 1 501 . 46 LYS HD2 H 1.64 0.05 1 502 . 46 LYS CE C 41.92 0.1 1 503 . 46 LYS HE2 H 2.93 0.05 1 504 . 47 LYS N N 116.50 0.1 1 505 . 47 LYS H H 8.70 0.05 1 506 . 47 LYS CA C 59.37 0.1 1 507 . 47 LYS HA H 3.96 0.05 1 508 . 47 LYS CB C 31.62 0.1 1 509 . 47 LYS HB2 H 1.90 0.05 2 510 . 47 LYS HB3 H 1.75 0.05 2 511 . 47 LYS C C 178.26 0.1 1 512 . 47 LYS CG C 24.84 0.1 1 513 . 47 LYS HG2 H 1.36 0.05 1 514 . 47 LYS CD C 29.61 0.1 1 515 . 47 LYS HD2 H 1.66 0.05 1 516 . 47 LYS CE C 41.87 0.1 1 517 . 47 LYS HE2 H 2.95 0.05 1 518 . 48 GLU N N 119.25 0.1 1 519 . 48 GLU H H 7.21 0.05 1 520 . 48 GLU CA C 58.05 0.1 1 521 . 48 GLU HA H 4.19 0.05 1 522 . 48 GLU CB C 29.87 0.1 1 523 . 48 GLU HB2 H 2.07 0.05 1 524 . 48 GLU C C 177.88 0.1 1 525 . 48 GLU CG C 36.72 0.1 1 526 . 48 GLU HG2 H 2.53 0.05 2 527 . 48 GLU HG3 H 2.41 0.05 2 528 . 49 LYS N N 118.64 0.1 1 529 . 49 LYS H H 7.86 0.05 1 530 . 49 LYS CA C 59.58 0.1 1 531 . 49 LYS HA H 4.04 0.05 1 532 . 49 LYS CB C 32.21 0.1 1 533 . 49 LYS HB2 H 1.37 0.05 2 534 . 49 LYS HB3 H 1.58 0.05 2 535 . 49 LYS C C 178.65 0.1 1 536 . 49 LYS CG C 25.45 0.1 1 537 . 49 LYS HG2 H 0.65 0.05 2 538 . 49 LYS HG3 H 0.81 0.05 2 539 . 49 LYS CD C 28.67 0.1 1 540 . 49 LYS HD2 H 0.99 0.05 2 541 . 49 LYS HD3 H 1.04 0.05 2 542 . 49 LYS CE C 41.80 0.1 1 543 . 49 LYS HE2 H 1.86 0.05 2 544 . 49 LYS HE3 H 0.95 0.05 2 545 . 50 LEU N N 117.61 0.1 1 546 . 50 LEU H H 7.86 0.05 1 547 . 50 LEU CA C 58.01 0.1 1 548 . 50 LEU HA H 4.02 0.05 1 549 . 50 LEU CB C 41.63 0.1 1 550 . 50 LEU HB2 H 1.57 0.05 2 551 . 50 LEU HB3 H 1.75 0.05 2 552 . 50 LEU C C 178.79 0.1 1 553 . 50 LEU CG C 26.83 0.1 1 554 . 50 LEU HG H 1.75 0.05 1 555 . 50 LEU CD1 C 24.34 0.1 1 556 . 50 LEU CD2 C 23.60 0.1 1 557 . 50 LEU HD1 H 0.89 0.05 1 558 . 50 LEU HD2 H 0.57 0.05 1 559 . 51 MET N N 117.37 0.1 1 560 . 51 MET H H 7.85 0.05 1 561 . 51 MET CA C 58.63 0.1 1 562 . 51 MET HA H 3.99 0.05 1 563 . 51 MET CB C 31.34 0.1 1 564 . 51 MET HB2 H 1.85 0.05 2 565 . 51 MET HB3 H 1.64 0.05 2 566 . 51 MET C C 178.01 0.1 1 567 . 51 MET CG C 30.92 0.1 1 568 . 51 MET HG2 H 1.97 0.05 1 569 . 52 TRP N N 122.80 0.1 1 570 . 52 TRP H H 7.26 0.05 1 571 . 52 TRP CA C 58.87 0.1 1 572 . 52 TRP HA H 4.50 0.05 1 573 . 52 TRP CB C 29.25 0.1 1 574 . 52 TRP HB2 H 3.55 0.05 1 575 . 52 TRP C C 178.28 0.1 1 576 . 52 TRP NE1 N 131.23 0.1 1 577 . 52 TRP HZ2 H 7.45 0.05 1 578 . 52 TRP HZ3 H 5.93 0.05 1 579 . 52 TRP HH2 H 6.92 0.05 1 580 . 52 TRP HD1 H 7.54 0.05 1 581 . 52 TRP HE3 H 7.16 0.05 1 582 . 52 TRP HE1 H 10.99 0.05 1 583 . 53 ILE N N 122.66 0.1 1 584 . 53 ILE H H 8.41 0.05 1 585 . 53 ILE CA C 65.53 0.1 1 586 . 53 ILE HA H 3.87 0.05 1 587 . 53 ILE CB C 38.22 0.1 1 588 . 53 ILE HB H 2.06 0.05 1 589 . 53 ILE C C 179.43 0.1 1 590 . 53 ILE CG1 C 29.21 0.1 1 591 . 53 ILE HG13 H 1.81 0.05 2 592 . 53 ILE HG12 H 1.28 0.05 2 593 . 53 ILE HG2 H 1.01 0.05 1 594 . 53 ILE CG2 C 16.77 0.1 1 595 . 53 ILE CD1 C 13.23 0.1 1 596 . 53 ILE HD1 H 0.89 0.05 1 597 . 54 LYS N N 121.93 0.1 1 598 . 54 LYS H H 8.41 0.05 1 599 . 54 LYS CA C 59.70 0.1 1 600 . 54 LYS HA H 4.24 0.05 1 601 . 54 LYS CB C 31.90 0.1 1 602 . 54 LYS HB2 H 1.92 0.05 2 603 . 54 LYS HB3 H 1.64 0.05 2 604 . 54 LYS C C 179.53 0.1 1 605 . 54 LYS CG C 25.36 0.1 1 606 . 54 LYS HG2 H 1.38 0.05 1 607 . 54 LYS CD C 29.11 0.1 1 608 . 54 LYS HD2 H 1.63 0.05 1 609 . 54 LYS CE C 42.07 0.1 1 610 . 54 LYS HE2 H 2.91 0.05 1 611 . 55 LYS N N 119.37 0.1 1 612 . 55 LYS H H 7.73 0.05 1 613 . 55 LYS CA C 59.65 0.1 1 614 . 55 LYS HA H 4.15 0.05 1 615 . 55 LYS CB C 32.38 0.1 1 616 . 55 LYS HB2 H 2.05 0.05 2 617 . 55 LYS HB3 H 2.17 0.05 2 618 . 55 LYS C C 179.96 0.1 1 619 . 55 LYS CG C 25.90 0.1 1 620 . 55 LYS HG2 H 1.54 0.05 2 621 . 55 LYS HG3 H 1.61 0.05 2 622 . 55 LYS CD C 29.73 0.1 1 623 . 55 LYS HD2 H 1.51 0.05 1 624 . 55 LYS CE C 41.88 0.1 1 625 . 55 LYS HE2 H 2.65 0.05 2 626 . 55 LYS HE3 H 2.73 0.05 2 627 . 56 ALA N N 124.38 0.1 1 628 . 56 ALA H H 8.42 0.05 1 629 . 56 ALA CA C 55.24 0.1 1 630 . 56 ALA HA H 4.17 0.05 1 631 . 56 ALA CB C 17.43 0.1 1 632 . 56 ALA HB H 1.64 0.05 1 633 . 56 ALA C C 180.29 0.1 1 634 . 57 ALA N N 124.77 0.1 1 635 . 57 ALA H H 8.29 0.05 1 636 . 57 ALA CA C 55.21 0.1 1 637 . 57 ALA HA H 4.30 0.05 1 638 . 57 ALA CB C 17.26 0.1 1 639 . 57 ALA HB H 1.61 0.05 1 640 . 57 ALA C C 181.47 0.1 1 641 . 58 GLU N N 119.25 0.1 1 642 . 58 GLU H H 8.23 0.05 1 643 . 58 GLU CA C 58.86 0.1 1 644 . 58 GLU HA H 4.09 0.05 1 645 . 58 GLU CB C 28.93 0.1 1 646 . 58 GLU HB2 H 2.24 0.05 2 647 . 58 GLU HB3 H 2.13 0.05 2 648 . 58 GLU C C 179.37 0.1 1 649 . 58 GLU CG C 36.37 0.1 1 650 . 58 GLU HG2 H 2.48 0.05 2 651 . 58 GLU HG3 H 2.34 0.05 2 652 . 59 ASP N N 122.46 0.1 1 653 . 59 ASP H H 8.25 0.05 1 654 . 59 ASP CA C 56.98 0.1 1 655 . 59 ASP HA H 4.87 0.05 1 656 . 59 ASP CB C 41.29 0.1 1 657 . 59 ASP HB2 H 2.89 0.05 2 658 . 59 ASP HB3 H 2.76 0.05 2 659 . 59 ASP C C 178.11 0.1 1 660 . 60 GLN N N 119.92 0.1 1 661 . 60 GLN H H 8.07 0.05 1 662 . 60 GLN CA C 58.74 0.1 1 663 . 60 GLN HA H 4.01 0.05 1 664 . 60 GLN CB C 27.30 0.1 1 665 . 60 GLN HB2 H 2.27 0.05 1 666 . 60 GLN C C 177.98 0.1 1 667 . 60 GLN CG C 32.86 0.1 1 668 . 60 GLN HG2 H 2.42 0.05 1 669 . 60 GLN CD C 179.31 0.1 1 670 . 60 GLN NE2 N 112.21 0.1 1 671 . 60 GLN HE22 H 6.82 0.05 2 672 . 60 GLN HE21 H 8.05 0.05 2 673 . 61 LYS N N 118.91 0.1 1 674 . 61 LYS H H 7.60 0.05 1 675 . 61 LYS CA C 58.91 0.1 1 676 . 61 LYS HA H 4.11 0.05 1 677 . 61 LYS CB C 31.77 0.1 1 678 . 61 LYS HB2 H 1.98 0.05 2 679 . 61 LYS HB3 H 1.92 0.05 2 680 . 61 LYS C C 179.07 0.1 1 681 . 61 LYS CG C 25.08 0.1 1 682 . 61 LYS HG2 H 1.65 0.05 2 683 . 61 LYS HG3 H 1.53 0.05 2 684 . 61 LYS CD C 29.06 0.1 1 685 . 61 LYS HD2 H 1.70 0.05 1 686 . 61 LYS CE C 42.09 0.1 1 687 . 61 LYS HE2 H 2.97 0.05 1 688 . 62 ARG N N 122.56 0.1 1 689 . 62 ARG H H 8.07 0.05 1 690 . 62 ARG CA C 59.20 0.1 1 691 . 62 ARG HA H 3.98 0.05 1 692 . 62 ARG CB C 26.96 0.1 1 693 . 62 ARG HB2 H 2.01 0.05 1 694 . 62 ARG C C 178.23 0.1 1 695 . 62 ARG CG C 25.17 0.1 1 696 . 62 ARG HG2 H 1.42 0.05 1 697 . 62 ARG CD C 45.08 0.1 1 698 . 62 ARG HD2 H 3.67 0.05 1 699 . 63 TYR N N 121.53 0.1 1 700 . 63 TYR H H 8.20 0.05 1 701 . 63 TYR CA C 61.88 0.1 1 702 . 63 TYR HA H 4.05 0.05 1 703 . 63 TYR CB C 38.52 0.1 1 704 . 63 TYR HB2 H 2.97 0.05 2 705 . 63 TYR HB3 H 3.21 0.05 2 706 . 63 TYR HD1 H 7.14 0.05 1 707 . 63 TYR HD2 H 7.14 0.05 1 708 . 63 TYR HE1 H 6.73 0.05 1 709 . 63 TYR HE2 H 6.73 0.05 1 710 . 63 TYR C C 176.19 0.1 1 711 . 64 GLU N N 117.37 0.1 1 712 . 64 GLU H H 8.29 0.05 1 713 . 64 GLU CA C 59.36 0.1 1 714 . 64 GLU HA H 3.67 0.05 1 715 . 64 GLU CB C 29.33 0.1 1 716 . 64 GLU HB2 H 2.07 0.05 1 717 . 64 GLU C C 179.73 0.1 1 718 . 64 GLU CG C 36.83 0.1 1 719 . 64 GLU HG2 H 2.70 0.05 2 720 . 64 GLU HG3 H 2.34 0.05 2 721 . 65 ARG N N 121.25 0.1 1 722 . 65 ARG H H 8.23 0.05 1 723 . 65 ARG CA C 59.28 0.1 1 724 . 65 ARG HA H 4.07 0.05 1 725 . 65 ARG CB C 29.44 0.1 1 726 . 65 ARG HB2 H 2.01 0.05 2 727 . 65 ARG HB3 H 1.92 0.05 2 728 . 65 ARG C C 179.14 0.1 1 729 . 65 ARG CG C 27.09 0.1 1 730 . 65 ARG HG2 H 1.67 0.05 2 731 . 65 ARG HG3 H 1.54 0.05 2 732 . 65 ARG CD C 43.29 0.1 1 733 . 65 ARG HD2 H 3.22 0.05 1 734 . 66 GLU N N 120.24 0.1 1 735 . 66 GLU H H 8.51 0.05 1 736 . 66 GLU CA C 59.70 0.1 1 737 . 66 GLU HA H 3.91 0.05 1 738 . 66 GLU CB C 29.68 0.1 1 739 . 66 GLU HB2 H 2.07 0.05 2 740 . 66 GLU HB3 H 1.84 0.05 2 741 . 66 GLU C C 179.97 0.1 1 742 . 66 GLU CG C 37.63 0.1 1 743 . 66 GLU HG2 H 2.13 0.05 2 744 . 66 GLU HG3 H 2.59 0.05 2 745 . 67 LEU N N 120.75 0.1 1 746 . 67 LEU H H 8.51 0.05 1 747 . 67 LEU CA C 57.52 0.1 1 748 . 67 LEU HA H 3.83 0.05 1 749 . 67 LEU CB C 41.88 0.1 1 750 . 67 LEU HB2 H 1.29 0.05 2 751 . 67 LEU HB3 H 1.38 0.05 2 752 . 67 LEU C C 179.40 0.1 1 753 . 67 LEU CG C 26.54 0.1 1 754 . 67 LEU HG H 1.24 0.05 1 755 . 67 LEU CD1 C 24.36 0.1 1 756 . 67 LEU CD2 C 24.59 0.1 1 757 . 67 LEU HD1 H 0.70 0.05 1 758 . 67 LEU HD2 H 0.61 0.05 1 759 . 68 SER N N 114.07 0.1 1 760 . 68 SER H H 7.71 0.05 1 761 . 68 SER CA C 60.98 0.1 1 762 . 68 SER HA H 4.16 0.05 1 763 . 68 SER CB C 62.92 0.1 1 764 . 68 SER HB2 H 3.98 0.05 1 765 . 68 SER C C 176.50 0.1 1 766 . 69 GLU N N 120.52 0.1 1 767 . 69 GLU H H 7.82 0.05 1 768 . 69 GLU CA C 57.59 0.1 1 769 . 69 GLU HA H 4.12 0.05 1 770 . 69 GLU CB C 29.56 0.1 1 771 . 69 GLU HB2 H 2.03 0.05 1 772 . 69 GLU C C 177.62 0.1 1 773 . 69 GLU CG C 36.49 0.1 1 774 . 69 GLU HG2 H 2.23 0.05 2 775 . 69 GLU HG3 H 2.44 0.05 2 776 . 70 MET N N 118.10 0.1 1 777 . 70 MET H H 7.65 0.05 1 778 . 70 MET CA C 56.86 0.1 1 779 . 70 MET HA H 4.26 0.05 1 780 . 70 MET CB C 32.65 0.1 1 781 . 70 MET HB2 H 2.09 0.05 1 782 . 70 MET C C 176.51 0.1 1 783 . 70 MET CG C 31.96 0.1 1 784 . 70 MET HG2 H 2.57 0.05 2 785 . 70 MET HG3 H 2.70 0.05 2 786 . 71 ARG N N 119.43 0.1 1 787 . 71 ARG H H 7.76 0.05 1 788 . 71 ARG CA C 55.86 0.1 1 789 . 71 ARG HA H 4.26 0.05 1 790 . 71 ARG CB C 30.46 0.1 1 791 . 71 ARG HB2 H 1.86 0.05 2 792 . 71 ARG HB3 H 1.75 0.05 2 793 . 71 ARG C C 175.55 0.1 1 794 . 71 ARG CG C 27.23 0.1 1 795 . 71 ARG HG2 H 1.64 0.05 1 796 . 71 ARG CD C 43.53 0.1 1 797 . 71 ARG HD2 H 3.14 0.05 1 798 . 72 ALA N N 125.57 0.1 1 799 . 72 ALA H H 7.94 0.05 1 800 . 72 ALA CA C 50.33 0.1 1 801 . 72 ALA HA H 4.55 0.05 1 802 . 72 ALA CB C 17.91 0.1 1 803 . 72 ALA HB H 1.32 0.05 1 804 . 73 PRO CA C 61.43 0.1 1 805 . 73 PRO HA H 4.67 0.05 1 806 . 73 PRO CB C 30.67 0.1 1 807 . 73 PRO HB2 H 2.32 0.05 2 808 . 73 PRO HB3 H 1.86 0.05 2 809 . 73 PRO CG C 27.31 0.1 1 810 . 73 PRO HG2 H 2.01 0.05 1 811 . 73 PRO CD C 50.38 0.1 1 812 . 73 PRO HD2 H 3.76 0.05 2 813 . 73 PRO HD3 H 3.58 0.05 2 814 . 74 PRO CA C 62.80 0.1 1 815 . 74 PRO HA H 4.36 0.05 1 816 . 74 PRO CB C 31.79 0.1 1 817 . 74 PRO HB2 H 2.25 0.05 2 818 . 74 PRO HB3 H 1.86 0.05 2 819 . 74 PRO CG C 27.32 0.1 1 820 . 74 PRO HG2 H 1.99 0.05 1 821 . 74 PRO CD C 50.22 0.1 1 822 . 74 PRO HD2 H 3.78 0.05 2 823 . 74 PRO HD3 H 3.60 0.05 2 824 . 75 ALA N N 124.17 0.1 1 825 . 75 ALA H H 8.35 0.05 1 826 . 75 ALA CA C 52.12 0.1 1 827 . 75 ALA HA H 4.23 0.05 1 828 . 75 ALA CB C 18.99 0.1 1 829 . 75 ALA HB H 1.34 0.05 1 830 . 75 ALA C C 177.66 0.1 1 831 . 76 ALA N N 123.45 0.1 1 832 . 76 ALA H H 8.33 0.05 1 833 . 76 ALA CA C 52.26 0.1 1 834 . 76 ALA HA H 4.33 0.05 1 835 . 76 ALA CB C 18.98 0.1 1 836 . 76 ALA HB H 1.36 0.05 1 837 . 76 ALA C C 178.04 0.1 1 838 . 77 THR N N 112.99 0.1 1 839 . 77 THR H H 8.11 0.05 1 840 . 77 THR CA C 61.67 0.1 1 841 . 77 THR HA H 4.28 0.05 1 842 . 77 THR CB C 69.68 0.1 1 843 . 77 THR HB H 4.20 0.05 1 844 . 77 THR C C 174.47 0.1 1 845 . 77 THR CG2 C 21.44 0.1 1 846 . 77 THR HG2 H 1.17 0.05 1 847 . 78 ASN N N 120.89 0.1 1 848 . 78 ASN H H 8.44 0.05 1 849 . 78 ASN CA C 53.25 0.1 1 850 . 78 ASN HA H 4.71 0.05 1 851 . 78 ASN CB C 38.63 0.1 1 852 . 78 ASN HB2 H 2.79 0.05 1 853 . 78 ASN C C 175.41 0.1 1 854 . 78 ASN CG C 177.08 0.1 1 855 . 78 ASN ND2 N 112.90 0.1 1 856 . 78 ASN HD21 H 7.61 0.05 2 857 . 78 ASN HD22 H 6.92 0.05 2 858 . 79 SER N N 116.36 0.1 1 859 . 79 SER H H 8.32 0.05 1 860 . 79 SER CA C 58.45 0.1 1 861 . 79 SER HA H 4.41 0.05 1 862 . 79 SER CB C 63.52 0.1 1 863 . 79 SER HB2 H 3.82 0.05 1 864 . 79 SER C C 174.78 0.1 1 865 . 80 SER N N 117.89 0.1 1 866 . 80 SER H H 8.33 0.05 1 867 . 80 SER CA C 58.57 0.1 1 868 . 80 SER HA H 4.39 0.05 1 869 . 80 SER CB C 63.47 0.1 1 870 . 80 SER HB2 H 3.85 0.05 1 871 . 80 SER C C 174.62 0.1 1 872 . 81 LYS N N 123.14 0.1 1 873 . 81 LYS H H 8.21 0.05 1 874 . 81 LYS CA C 56.23 0.1 1 875 . 81 LYS HA H 4.25 0.05 1 876 . 81 LYS CB C 32.54 0.1 1 877 . 81 LYS HB2 H 1.78 0.05 2 878 . 81 LYS HB3 H 1.69 0.05 2 879 . 81 LYS C C 176.45 0.1 1 880 . 81 LYS CG C 24.78 0.1 1 881 . 81 LYS HG2 H 1.38 0.05 1 882 . 81 LYS CD C 29.01 0.1 1 883 . 81 LYS HD2 H 1.64 0.05 1 884 . 81 LYS CE C 42.22 0.1 1 885 . 81 LYS HE2 H 2.94 0.05 1 886 . 82 LYS N N 122.50 0.1 1 887 . 82 LYS H H 8.22 0.05 1 888 . 82 LYS CA C 56.18 0.1 1 889 . 82 LYS HA H 4.22 0.05 1 890 . 82 LYS CB C 32.61 0.1 1 891 . 82 LYS HB2 H 1.72 0.05 1 892 . 82 LYS C C 176.35 0.1 1 893 . 82 LYS CG C 24.80 0.1 1 894 . 82 LYS HG2 H 1.38 0.05 1 895 . 82 LYS CD C 29.15 0.1 1 896 . 82 LYS CE C 42.18 0.1 1 897 . 82 LYS HE2 H 2.94 0.05 1 898 . 83 LEU N N 123.62 0.1 1 899 . 83 LEU H H 8.22 0.05 1 900 . 83 LEU CA C 54.82 0.1 1 901 . 83 LEU HA H 4.27 0.05 1 902 . 83 LEU CB C 42.08 0.1 1 903 . 83 LEU HB2 H 1.45 0.05 2 904 . 83 LEU HB3 H 1.53 0.05 2 905 . 83 LEU C C 177.03 0.1 1 906 . 83 LEU CG C 26.97 0.1 1 907 . 83 LEU HG H 1.53 0.05 1 908 . 83 LEU CD1 C 24.70 0.1 1 909 . 83 LEU HD1 H 0.85 0.05 1 910 . 83 LEU CD2 C 23.44 0.1 1 911 . 83 LEU HD2 H 0.80 0.05 1 912 . 84 GLU N N 121.85 0.1 1 913 . 84 GLU H H 8.26 0.05 1 914 . 84 GLU CA C 56.02 0.1 1 915 . 84 GLU HA H 4.18 0.05 1 916 . 84 GLU CB C 30.38 0.1 1 917 . 84 GLU HB2 H 1.82 0.05 1 918 . 84 GLU C C 175.95 0.1 1 919 . 84 GLU CG C 36.08 0.1 1 920 . 84 GLU HG2 H 2.14 0.05 2 921 . 84 GLU HG3 H 2.11 0.05 2 stop_ save_