data_18416 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H,15N and 13C backbone and side chain chemical shifts of the ubiquitin homology domain of mouse BAG-1 ; _BMRB_accession_number 18416 _BMRB_flat_file_name bmr18416.str _Entry_type original _Submission_date 2012-04-24 _Accession_date 2012-04-24 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'homology domain of mouse BAG-1' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Huang 'Hsiao Wen' . . 2 Yu Chin . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 528 "13C chemical shifts" 383 "15N chemical shifts" 96 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-24 update BMRB 'update entry citation' 2012-09-14 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Backbone and side-chain resonance assignments (1H, 15N and 13C) of the ubiquitin homology domain of mouse BAG-1.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22903788 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Huang Hsiao-Wen . . 2 Yu Chin . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 7 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 235 _Page_last 239 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'ubiquitin homology of mouse BAG-1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'ubiquitin homology of mouse BAG-1' $ubiquitin_homology_domain_of_mouse_BAG-1 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_ubiquitin_homology_domain_of_mouse_BAG-1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ubiquitin_homology_domain_of_mouse_BAG-1 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 97 _Mol_residue_sequence ; MAKTEEMVQTEEMETPRLSV IVTHSNERYDLLVTPQQGNS EPVVQDLAQLVEEATGVPLP FQKLIFKGKSLKEMETPLSA LGMQNGCRVMLIGEKSN ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 LYS 4 THR 5 GLU 6 GLU 7 MET 8 VAL 9 GLN 10 THR 11 GLU 12 GLU 13 MET 14 GLU 15 THR 16 PRO 17 ARG 18 LEU 19 SER 20 VAL 21 ILE 22 VAL 23 THR 24 HIS 25 SER 26 ASN 27 GLU 28 ARG 29 TYR 30 ASP 31 LEU 32 LEU 33 VAL 34 THR 35 PRO 36 GLN 37 GLN 38 GLY 39 ASN 40 SER 41 GLU 42 PRO 43 VAL 44 VAL 45 GLN 46 ASP 47 LEU 48 ALA 49 GLN 50 LEU 51 VAL 52 GLU 53 GLU 54 ALA 55 THR 56 GLY 57 VAL 58 PRO 59 LEU 60 PRO 61 PHE 62 GLN 63 LYS 64 LEU 65 ILE 66 PHE 67 LYS 68 GLY 69 LYS 70 SER 71 LEU 72 LYS 73 GLU 74 MET 75 GLU 76 THR 77 PRO 78 LEU 79 SER 80 ALA 81 LEU 82 GLY 83 MET 84 GLN 85 ASN 86 GLY 87 CYS 88 ARG 89 VAL 90 MET 91 LEU 92 ILE 93 GLY 94 GLU 95 LYS 96 SER 97 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-22 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 2LWP "The Nmr Solution Structure Of The The Ubiquitin Homology Domain Of Mouse Bag-1" 100.00 97 100.00 100.00 1.75e-62 PDB 2M8S "Nmr Structure Of The Cytoplasmic Tail Of The Membrane Form Of Heparin- Binding Egf-like Growth Factor (prohb-egf-ct) Complexed " 100.00 97 100.00 100.00 1.75e-62 DBJ BAB26106 "unnamed protein product [Mus musculus]" 100.00 219 100.00 100.00 4.65e-62 GB AAC34259 "Bcl-2-binding protein [Mus musculus]" 100.00 355 100.00 100.00 1.02e-60 GB AAH03722 "BCL2-associated athanogene 1 [Mus musculus]" 100.00 355 100.00 100.00 7.86e-61 GB AAH69918 "BCL2-associated athanogene 1 [Mus musculus]" 100.00 355 100.00 100.00 7.86e-61 GB AAH93509 "BCL2-associated athanogene 1 [Mus musculus]" 100.00 355 100.00 100.00 7.86e-61 GB EDL05422 "Bcl2-associated athanogene 1, isoform CRA_a [Mus musculus]" 100.00 219 100.00 100.00 4.65e-62 REF NP_001165210 "BAG family molecular chaperone regulator 1 isoform 1S [Mus musculus]" 100.00 219 100.00 100.00 4.65e-62 REF NP_033866 "BAG family molecular chaperone regulator 1 isoform 1L [Mus musculus]" 100.00 355 100.00 100.00 7.86e-61 SP Q60739 "RecName: Full=BAG family molecular chaperone regulator 1; Short=BAG-1; AltName: Full=Bcl-2-associated athanogene 1" 100.00 355 100.00 100.00 1.02e-60 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ubiquitin_homology_domain_of_mouse_BAG-1 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 $ubiquitin_homology_domain_of_mouse_BAG-1 'recombinant technology' . Escherichia coli 'BL21 (DE3)' pGEX-4T-1 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 $ubiquitin_homology_domain_of_mouse_BAG-1 1.0 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMR _Field_strength 700 _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_3D_C(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _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_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _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' 120 . mM pH 6.0 . pH pressure 1 . atm temperature 298 . 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' '3D C(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HBHA(CO)NH' '3D HN(CO)CA' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D HCCH-COSY' 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 'ubiquitin homology of mouse BAG-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 3 3 LYS HA H 4.255 0.002 . 2 3 3 LYS HB2 H 1.663 0.003 . 3 3 3 LYS HB3 H 1.663 0.003 . 4 3 3 LYS HG2 H 1.315 0 . 5 3 3 LYS HG3 H 1.315 0 . 6 3 3 LYS HD2 H 1.581 0 . 7 3 3 LYS HD3 H 1.581 0 . 8 3 3 LYS HE2 H 2.858 0 . 9 3 3 LYS HE3 H 2.858 0 . 10 3 3 LYS C C 176.761 0 . 11 3 3 LYS CA C 56.166 0.027 . 12 3 3 LYS CB C 32.921 0 . 13 3 3 LYS CG C 24.497 0 . 14 3 3 LYS CD C 28.923 0 . 15 3 3 LYS CE C 42.008 0 . 16 4 4 THR H H 8.043 0.002 . 17 4 4 THR HA H 4.199 0 . 18 4 4 THR HB H 4.098 0 . 19 4 4 THR HG2 H 1.065 0 . 20 4 4 THR C C 174.445 0 . 21 4 4 THR CA C 61.824 0.069 . 22 4 4 THR CB C 69.807 0.013 . 23 4 4 THR CG2 C 20.89 0 . 24 4 4 THR N N 115.699 0.034 . 25 5 5 GLU H H 8.365 0.006 . 26 5 5 GLU CA C 56.691 0.017 . 27 5 5 GLU CB C 30.322 0 . 28 5 5 GLU N N 122.834 0.048 . 29 6 6 GLU HA H 4.142 0.001 . 30 6 6 GLU HB2 H 1.889 0.004 . 31 6 6 GLU HB3 H 1.803 0.006 . 32 6 6 GLU HG2 H 2.123 0 . 33 6 6 GLU HG3 H 2.123 0 . 34 6 6 GLU C C 176.289 0 . 35 6 6 GLU CA C 56.606 0.035 . 36 6 6 GLU CB C 30.039 0 . 37 6 6 GLU CG C 36.024 0 . 38 7 7 MET H H 8.192 0.004 . 39 7 7 MET HA H 4.331 0.013 . 40 7 7 MET HB2 H 1.906 0.004 . 41 7 7 MET HB3 H 1.906 0.004 . 42 7 7 MET HG2 H 2.418 0 . 43 7 7 MET HG3 H 2.418 0 . 44 7 7 MET C C 175.865 0 . 45 7 7 MET CA C 55.494 0.046 . 46 7 7 MET CB C 32.804 0 . 47 7 7 MET CG C 31.814 0 . 48 7 7 MET N N 121.252 0.076 . 49 8 8 VAL H H 8.025 0.003 . 50 8 8 VAL HA H 3.964 0.002 . 51 8 8 VAL HB H 1.91 0.001 . 52 8 8 VAL HG1 H 0.789 0 . 53 8 8 VAL HG2 H 0.789 0 . 54 8 8 VAL C C 175.865 0 . 55 8 8 VAL CA C 62.334 0.017 . 56 8 8 VAL CB C 32.656 0 . 57 8 8 VAL CG1 C 20.655 0 . 58 8 8 VAL CG2 C 20.655 0 . 59 8 8 VAL N N 121.972 0.06 . 60 9 9 GLN H H 8.381 0.001 . 61 9 9 GLN HA H 4.309 0.002 . 62 9 9 GLN HB2 H 1.988 0.016 . 63 9 9 GLN HB3 H 1.869 0.018 . 64 9 9 GLN HG2 H 2.238 0 . 65 9 9 GLN HG3 H 2.238 0 . 66 9 9 GLN HE21 H 7.449 0 . 67 9 9 GLN HE22 H 6.703 0 . 68 9 9 GLN C C 175.88 0 . 69 9 9 GLN CA C 55.692 0.035 . 70 9 9 GLN CB C 29.142 0 . 71 9 9 GLN CG C 33.579 0 . 72 9 9 GLN N N 124.488 0.028 . 73 9 9 GLN NE2 N 112.477 0 . 74 10 10 THR H H 8.104 0.001 . 75 10 10 THR HA H 4.126 0 . 76 10 10 THR HB H 4.007 0 . 77 10 10 THR HG2 H 1.074 0 . 78 10 10 THR C C 174.606 0 . 79 10 10 THR CA C 61.837 0.081 . 80 10 10 THR CB C 69.799 0 . 81 10 10 THR CG2 C 21.236 0 . 82 10 10 THR N N 116.129 0.054 . 83 11 11 GLU H H 8.407 0.01 . 84 11 11 GLU HA H 4.167 0.012 . 85 11 11 GLU HB2 H 1.922 0.016 . 86 11 11 GLU HB3 H 1.807 0.015 . 87 11 11 GLU HG2 H 2.126 0 . 88 11 11 GLU HG3 H 2.126 0 . 89 11 11 GLU C C 176.286 0 . 90 11 11 GLU CA C 56.66 0.059 . 91 11 11 GLU CB C 30.097 0 . 92 11 11 GLU CG C 36.011 0 . 93 11 11 GLU N N 122.539 0.023 . 94 12 12 GLU H H 8.305 0.002 . 95 12 12 GLU HA H 4.447 0.003 . 96 12 12 GLU HB2 H 1.954 0 . 97 12 12 GLU HB3 H 1.954 0 . 98 12 12 GLU HG2 H 2.13 0 . 99 12 12 GLU HG3 H 2.13 0 . 100 12 12 GLU C C 176.789 0 . 101 12 12 GLU CA C 56.046 0.329 . 102 12 12 GLU CB C 28.731 0 . 103 12 12 GLU CG C 36.107 0 . 104 12 12 GLU N N 121.775 0.036 . 105 13 13 MET H H 8.475 0.003 . 106 13 13 MET HA H 4.091 0.001 . 107 13 13 MET HB2 H 1.965 0.001 . 108 13 13 MET HB3 H 1.793 0.001 . 109 13 13 MET HG2 H 2.866 0 . 110 13 13 MET HG3 H 2.253 0 . 111 13 13 MET C C 177.404 0 . 112 13 13 MET CA C 56.334 0.06 . 113 13 13 MET CB C 33.51 0 . 114 13 13 MET CG C 33.12 0 . 115 13 13 MET N N 122.658 0.042 . 116 14 14 GLU H H 8.744 0.004 . 117 14 14 GLU HA H 4.188 0.005 . 118 14 14 GLU HB2 H 2.04 0.009 . 119 14 14 GLU HB3 H 1.869 0.012 . 120 14 14 GLU HG2 H 2.129 0 . 121 14 14 GLU HG3 H 2.129 0 . 122 14 14 GLU C C 176.047 0 . 123 14 14 GLU CA C 56.45 0.009 . 124 14 14 GLU CB C 28.799 0 . 125 14 14 GLU CG C 36.076 0 . 126 14 14 GLU N N 115.269 0.029 . 127 15 15 THR H H 7.149 0.003 . 128 15 15 THR HA H 4.147 0 . 129 15 15 THR HB H 3.82 0 . 130 15 15 THR HG2 H 1.224 0 . 131 15 15 THR CA C 61.958 0.106 . 132 15 15 THR CB C 70.396 0 . 133 15 15 THR N N 117.84 0.034 . 134 16 16 PRO HA H 4.341 0.013 . 135 16 16 PRO HB2 H 2.226 0.005 . 136 16 16 PRO HB3 H 1.704 0.003 . 137 16 16 PRO HG2 H 1.938 0 . 138 16 16 PRO HG3 H 1.938 0 . 139 16 16 PRO HD2 H 3.54 0 . 140 16 16 PRO HD3 H 3.74 0 . 141 16 16 PRO C C 175.211 0 . 142 16 16 PRO CA C 63.383 0.065 . 143 16 16 PRO CB C 32.25 0 . 144 16 16 PRO CG C 27.595 0 . 145 16 16 PRO CD C 51.206 0 . 146 17 17 ARG H H 7.806 0.003 . 147 17 17 ARG HA H 4.757 0.004 . 148 17 17 ARG HB2 H 1.537 0.004 . 149 17 17 ARG HB3 H 1.405 0.01 . 150 17 17 ARG HG2 H 1.429 0 . 151 17 17 ARG HG3 H 1.429 0 . 152 17 17 ARG HD2 H 2.962 0 . 153 17 17 ARG HD3 H 2.962 0 . 154 17 17 ARG C C 174.633 0 . 155 17 17 ARG CA C 54.493 0.036 . 156 17 17 ARG CB C 32.701 0 . 157 17 17 ARG CG C 26.027 0 . 158 17 17 ARG CD C 43.556 0 . 159 17 17 ARG N N 117.786 0.048 . 160 18 18 LEU H H 8.313 0.003 . 161 18 18 LEU HA H 4.694 0.004 . 162 18 18 LEU HB2 H 1.331 0.002 . 163 18 18 LEU HB3 H 1.115 0.008 . 164 18 18 LEU HG H 0.389 0 . 165 18 18 LEU HD1 H 0.528 0 . 166 18 18 LEU HD2 H 0.528 0 . 167 18 18 LEU C C 175.068 0 . 168 18 18 LEU CA C 54.158 0.039 . 169 18 18 LEU CB C 46.096 0 . 170 18 18 LEU CG C 26.422 0 . 171 18 18 LEU CD1 C 24.13 0 . 172 18 18 LEU CD2 C 24.13 0 . 173 18 18 LEU N N 123.939 0.037 . 174 19 19 SER H H 8.804 0.004 . 175 19 19 SER HA H 5.12 0.015 . 176 19 19 SER HB2 H 3.628 0.004 . 177 19 19 SER HB3 H 3.628 0.004 . 178 19 19 SER C C 173.682 0 . 179 19 19 SER CA C 57.384 0.01 . 180 19 19 SER CB C 63.228 0 . 181 19 19 SER N N 122.894 0.046 . 182 20 20 VAL H H 8.698 0.005 . 183 20 20 VAL HA H 4.522 0.005 . 184 20 20 VAL HB H 1.559 0.002 . 185 20 20 VAL HG1 H 0.496 0 . 186 20 20 VAL HG2 H 0.604 0 . 187 20 20 VAL C C 173.802 0 . 188 20 20 VAL CA C 60.293 0.015 . 189 20 20 VAL CB C 35.761 0 . 190 20 20 VAL CG1 C 21.385 0 . 191 20 20 VAL CG2 C 22.01 0 . 192 20 20 VAL N N 124.91 0.055 . 193 21 21 ILE H H 8.815 0.003 . 194 21 21 ILE HA H 4.704 0.003 . 195 21 21 ILE HB H 1.683 0.002 . 196 21 21 ILE HG12 H 1.32 0 . 197 21 21 ILE HG13 H 0.992 0 . 198 21 21 ILE HG2 H 0.645 0 . 199 21 21 ILE HD1 H 0.625 0 . 200 21 21 ILE C C 175.537 0 . 201 21 21 ILE CA C 60.02 0.069 . 202 21 21 ILE CB C 38.721 0 . 203 21 21 ILE CG1 C 27.538 0 . 204 21 21 ILE CG2 C 17.289 0 . 205 21 21 ILE CD1 C 13.156 0 . 206 21 21 ILE N N 126.729 0.034 . 207 22 22 VAL H H 9.181 0.003 . 208 22 22 VAL HA H 5.304 0.004 . 209 22 22 VAL HB H 1.805 0.002 . 210 22 22 VAL HG1 H 0.61 0 . 211 22 22 VAL HG2 H 0.665 0 . 212 22 22 VAL C C 175.917 0 . 213 22 22 VAL CA C 59.812 0.052 . 214 22 22 VAL CB C 34.088 0 . 215 22 22 VAL CG1 C 22.072 0 . 216 22 22 VAL CG2 C 20.824 0 . 217 22 22 VAL N N 128.335 0.101 . 218 23 23 THR H H 8.688 0.004 . 219 23 23 THR HA H 5.255 0.004 . 220 23 23 THR HB H 4.175 0.012 . 221 23 23 THR HG2 H 1.03 0 . 222 23 23 THR C C 173.213 0 . 223 23 23 THR CA C 59.759 0.06 . 224 23 23 THR CB C 70.048 0.121 . 225 23 23 THR N N 119.251 0.092 . 226 24 24 HIS H H 8.676 0.006 . 227 24 24 HIS HA H 5.189 0.001 . 228 24 24 HIS HB2 H 3.247 0.001 . 229 24 24 HIS HB3 H 2.734 0.001 . 230 24 24 HIS C C 174.308 0 . 231 24 24 HIS CA C 54.315 0.039 . 232 24 24 HIS CB C 33 0 . 233 24 24 HIS N N 123.934 0.158 . 234 25 25 SER H H 9.386 0.004 . 235 25 25 SER HA H 3.692 0.001 . 236 25 25 SER HB2 H 3.91 0.004 . 237 25 25 SER HB3 H 3.447 0.003 . 238 25 25 SER C C 174.189 0 . 239 25 25 SER CA C 59.295 0.039 . 240 25 25 SER CB C 61.066 0.084 . 241 25 25 SER N N 124.015 0.034 . 242 26 26 ASN H H 8.425 0.006 . 243 26 26 ASN HA H 4.55 0 . 244 26 26 ASN HB2 H 2.839 0 . 245 26 26 ASN HB3 H 2.765 0 . 246 26 26 ASN HD21 H 7.5 0 . 247 26 26 ASN HD22 H 6.82 0 . 248 26 26 ASN CA C 54.16 0.05 . 249 26 26 ASN CB C 38.496 0 . 250 26 26 ASN N N 118.603 0.096 . 251 26 26 ASN ND2 N 113.725 0 . 252 27 27 GLU HA H 4.347 0.006 . 253 27 27 GLU HB2 H 2.146 0.003 . 254 27 27 GLU HB3 H 1.764 0.002 . 255 27 27 GLU HG2 H 2.188 0.002 . 256 27 27 GLU HG3 H 2.188 0.002 . 257 27 27 GLU C C 174.793 0 . 258 27 27 GLU CA C 55.489 0.013 . 259 27 27 GLU CB C 31.876 0 . 260 27 27 GLU CG C 35.73 0 . 261 28 28 ARG H H 8.137 0.003 . 262 28 28 ARG HA H 4.813 0.003 . 263 28 28 ARG HB2 H 1.432 0.002 . 264 28 28 ARG HB3 H 1.432 0.002 . 265 28 28 ARG HG2 H 1.198 0 . 266 28 28 ARG HG3 H 1.198 0 . 267 28 28 ARG HD2 H 2.902 0 . 268 28 28 ARG HD3 H 2.902 0 . 269 28 28 ARG C C 175.598 0 . 270 28 28 ARG CA C 54.858 0.01 . 271 28 28 ARG CB C 32.817 0 . 272 28 28 ARG CG C 27.213 0 . 273 28 28 ARG CD C 43.434 0 . 274 28 28 ARG N N 122.85 0.074 . 275 29 29 TYR H H 9.199 0.012 . 276 29 29 TYR HA H 4.478 0.001 . 277 29 29 TYR HB2 H 2.601 0.001 . 278 29 29 TYR HB3 H 2.601 0.001 . 279 29 29 TYR HD1 H 6.937 0 . 280 29 29 TYR HD2 H 6.937 0 . 281 29 29 TYR HE1 H 6.661 0 . 282 29 29 TYR HE2 H 6.661 0 . 283 29 29 TYR HH H 9.225 0 . 284 29 29 TYR C C 173.509 0 . 285 29 29 TYR CA C 56.778 0.024 . 286 29 29 TYR CB C 39.829 0 . 287 29 29 TYR N N 124.587 0.1 . 288 30 30 ASP H H 8.523 0.005 . 289 30 30 ASP HA H 4.873 0 . 290 30 30 ASP HB2 H 2.412 0.001 . 291 30 30 ASP HB3 H 2.412 0.001 . 292 30 30 ASP C C 174.903 0 . 293 30 30 ASP CA C 53.763 0.058 . 294 30 30 ASP CB C 40.709 0 . 295 30 30 ASP N N 125.053 0.026 . 296 31 31 LEU H H 8.693 0.005 . 297 31 31 LEU HA H 4.585 0.006 . 298 31 31 LEU HB2 H 1.563 0.002 . 299 31 31 LEU HB3 H 1.072 0 . 300 31 31 LEU HG H 0.471 0 . 301 31 31 LEU HD1 H 0.635 0 . 302 31 31 LEU HD2 H 0.635 0 . 303 31 31 LEU C C 175.076 0 . 304 31 31 LEU CA C 53.564 0.071 . 305 31 31 LEU CB C 44.202 0 . 306 31 31 LEU CG C 26.38 0 . 307 31 31 LEU CD1 C 23.441 0 . 308 31 31 LEU CD2 C 23.441 0 . 309 31 31 LEU N N 124.495 0.03 . 310 32 32 LEU H H 8.284 0.003 . 311 32 32 LEU HA H 4.662 0.004 . 312 32 32 LEU HB2 H 1.477 0.006 . 313 32 32 LEU HB3 H 1.284 0.004 . 314 32 32 LEU HG H 1.197 0 . 315 32 32 LEU HD1 H 0.645 0 . 316 32 32 LEU HD2 H 0.645 0 . 317 32 32 LEU C C 174.764 0 . 318 32 32 LEU CA C 53.412 0.054 . 319 32 32 LEU CB C 42.304 0 . 320 32 32 LEU CG C 27.046 0 . 321 32 32 LEU CD1 C 24.737 0 . 322 32 32 LEU CD2 C 24.066 0 . 323 32 32 LEU N N 125.239 0.043 . 324 33 33 VAL H H 9.163 0.004 . 325 33 33 VAL HA H 3.79 0.007 . 326 33 33 VAL HB H 1.894 0.002 . 327 33 33 VAL HG1 H 0.662 0 . 328 33 33 VAL HG2 H 0.662 0 . 329 33 33 VAL C C 174.897 0 . 330 33 33 VAL CA C 62.535 0.069 . 331 33 33 VAL CB C 31.986 0.142 . 332 33 33 VAL CG1 C 22.723 0 . 333 33 33 VAL CG2 C 21.725 0 . 334 33 33 VAL N N 125.983 0.056 . 335 34 34 THR H H 7.453 0.002 . 336 34 34 THR HA H 4.741 0 . 337 34 34 THR HB H 4.068 0 . 338 34 34 THR HG2 H 0.965 0 . 339 34 34 THR CA C 57.998 0.01 . 340 34 34 THR CB C 69.742 0 . 341 34 34 THR N N 118.255 0.029 . 342 35 35 PRO HA H 4.423 0.002 . 343 35 35 PRO HB2 H 1.793 0.015 . 344 35 35 PRO HB3 H 1.632 0.003 . 345 35 35 PRO HG2 H 1.364 0 . 346 35 35 PRO HG3 H 1.364 0 . 347 35 35 PRO HD2 H 3.533 0 . 348 35 35 PRO HD3 H 3.533 0 . 349 35 35 PRO C C 177.564 0 . 350 35 35 PRO CA C 62.091 0.029 . 351 35 35 PRO CB C 31.905 0 . 352 35 35 PRO CG C 27.573 0 . 353 35 35 PRO CD C 50.55 0 . 354 36 36 GLN H H 8.65 0.003 . 355 36 36 GLN HA H 4.14 0 . 356 36 36 GLN HB2 H 2.074 0.002 . 357 36 36 GLN HB3 H 1.898 0.003 . 358 36 36 GLN HG2 H 2.353 0 . 359 36 36 GLN HG3 H 2.353 0 . 360 36 36 GLN HE21 H 7.57 0 . 361 36 36 GLN HE22 H 6.68 0 . 362 36 36 GLN C C 176.28 0 . 363 36 36 GLN CA C 55.575 0.016 . 364 36 36 GLN CB C 29.903 0 . 365 36 36 GLN CG C 33.649 0 . 366 36 36 GLN N N 122.588 0.032 . 367 36 36 GLN NE2 N 114.27 0 . 368 37 37 GLN H H 8.414 0.003 . 369 37 37 GLN HA H 4.152 0.002 . 370 37 37 GLN HB2 H 2.022 0.01 . 371 37 37 GLN HB3 H 1.878 0.02 . 372 37 37 GLN HG2 H 2.227 0 . 373 37 37 GLN HG3 H 2.227 0 . 374 37 37 GLN HE21 H 7.497 0 . 375 37 37 GLN HE22 H 6.703 0 . 376 37 37 GLN C C 176.509 0 . 377 37 37 GLN CA C 56.23 0.016 . 378 37 37 GLN CB C 28.377 0 . 379 37 37 GLN CG C 33.314 0 . 380 37 37 GLN N N 119.286 0.045 . 381 37 37 GLN NE2 N 112.329 0 . 382 38 38 GLY H H 8.497 0.003 . 383 38 38 GLY HA2 H 4.037 0.002 . 384 38 38 GLY HA3 H 3.545 0.003 . 385 38 38 GLY C C 173.68 0 . 386 38 38 GLY CA C 45.265 0.084 . 387 38 38 GLY N N 111.075 0.042 . 388 39 39 ASN H H 8.186 0.003 . 389 39 39 ASN HA H 4.809 0.004 . 390 39 39 ASN HB2 H 2.811 0 . 391 39 39 ASN HB3 H 2.811 0 . 392 39 39 ASN HD21 H 7.664 0 . 393 39 39 ASN HD22 H 7.153 0 . 394 39 39 ASN C C 175.078 0 . 395 39 39 ASN CA C 52.091 0.07 . 396 39 39 ASN CB C 38.882 0 . 397 39 39 ASN N N 117.987 0.037 . 398 39 39 ASN ND2 N 113.894 0 . 399 40 40 SER H H 8.476 0.003 . 400 40 40 SER HA H 4.241 0.005 . 401 40 40 SER HB2 H 3.801 0.003 . 402 40 40 SER HB3 H 3.801 0.003 . 403 40 40 SER C C 173.527 0 . 404 40 40 SER CA C 59.446 0.091 . 405 40 40 SER CB C 63.713 0.061 . 406 40 40 SER N N 114.477 0.039 . 407 41 41 GLU H H 7.513 0.002 . 408 41 41 GLU CA C 53.618 0.01 . 409 41 41 GLU CB C 30.511 0 . 410 41 41 GLU N N 115.94 0.016 . 411 42 42 PRO HA H 4.637 0.006 . 412 42 42 PRO HB2 H 1.593 0.012 . 413 42 42 PRO HB3 H 1.593 0.012 . 414 42 42 PRO HG2 H 1.758 0 . 415 42 42 PRO HG3 H 1.758 0 . 416 42 42 PRO C C 176.652 0 . 417 42 42 PRO CA C 62.431 0.052 . 418 42 42 PRO CB C 32.78 0 . 419 42 42 PRO CG C 27.44 0 . 420 42 42 PRO CD C 50.611 0 . 421 43 43 VAL H H 9.756 0.005 . 422 43 43 VAL HA H 5.004 0.008 . 423 43 43 VAL HB H 2.016 0.004 . 424 43 43 VAL HG1 H 0.831 0 . 425 43 43 VAL HG2 H 0.667 0 . 426 43 43 VAL C C 177.462 0 . 427 43 43 VAL CA C 58.955 0.029 . 428 43 43 VAL CB C 35.688 0 . 429 43 43 VAL CG1 C 20.502 0 . 430 43 43 VAL CG2 C 19.327 0 . 431 43 43 VAL N N 118.727 0.014 . 432 44 44 VAL H H 7.912 0.002 . 433 44 44 VAL HA H 3.236 0.003 . 434 44 44 VAL HB H 2.202 0.001 . 435 44 44 VAL HG1 H 0.919 0 . 436 44 44 VAL HG2 H 0.716 0 . 437 44 44 VAL C C 177.728 0 . 438 44 44 VAL CA C 68.321 0.079 . 439 44 44 VAL CB C 30.901 0 . 440 44 44 VAL CG1 C 24.646 0 . 441 44 44 VAL CG2 C 21.458 0 . 442 44 44 VAL N N 123.191 0.075 . 443 45 45 GLN H H 9.095 0.005 . 444 45 45 GLN HA H 3.803 0.001 . 445 45 45 GLN HB2 H 2.038 0.017 . 446 45 45 GLN HB3 H 1.553 0.012 . 447 45 45 GLN HG2 H 2.204 0 . 448 45 45 GLN HG3 H 2.204 0 . 449 45 45 GLN HE21 H 7.267 0 . 450 45 45 GLN HE22 H 6.362 0 . 451 45 45 GLN C C 177.239 0 . 452 45 45 GLN CA C 59.551 0.014 . 453 45 45 GLN CB C 28.771 0 . 454 45 45 GLN CG C 33.043 0 . 455 45 45 GLN N N 118.831 0.049 . 456 45 45 GLN NE2 N 110.554 0 . 457 46 46 ASP H H 7.172 0.002 . 458 46 46 ASP HA H 4.25 0.001 . 459 46 46 ASP HB2 H 2.676 0.001 . 460 46 46 ASP HB3 H 2.601 0 . 461 46 46 ASP C C 178.938 0 . 462 46 46 ASP CA C 57.758 0.077 . 463 46 46 ASP CB C 41.714 0 . 464 46 46 ASP N N 116.059 0.047 . 465 47 47 LEU H H 6.941 0.003 . 466 47 47 LEU HA H 3.87 0.002 . 467 47 47 LEU HB2 H 2.125 0.001 . 468 47 47 LEU HB3 H 1.115 0.002 . 469 47 47 LEU HD1 H 0.585 0 . 470 47 47 LEU HD2 H 0.585 0 . 471 47 47 LEU C C 176.625 0 . 472 47 47 LEU CA C 57.616 0.033 . 473 47 47 LEU CB C 41.897 0 . 474 47 47 LEU CG C 26.725 0 . 475 47 47 LEU CD1 C 23.507 0 . 476 47 47 LEU CD2 C 23.507 0 . 477 47 47 LEU N N 119.582 0.023 . 478 48 48 ALA H H 8.903 0.004 . 479 48 48 ALA HA H 3.915 0.01 . 480 48 48 ALA HB H 1.239 0.002 . 481 48 48 ALA C C 180.399 0 . 482 48 48 ALA CA C 55.336 0.055 . 483 48 48 ALA CB C 18.465 0 . 484 48 48 ALA N N 121.655 0.025 . 485 49 49 GLN H H 8.365 0.005 . 486 49 49 GLN HA H 3.907 0.004 . 487 49 49 GLN HB2 H 2.13 0.001 . 488 49 49 GLN HB3 H 2.018 0 . 489 49 49 GLN HG2 H 2.43 0 . 490 49 49 GLN HG3 H 2.333 0 . 491 49 49 GLN HE21 H 7.43 0 . 492 49 49 GLN HE22 H 6.702 0 . 493 49 49 GLN C C 178.674 0 . 494 49 49 GLN CA C 59.251 0.026 . 495 49 49 GLN CB C 28.287 0 . 496 49 49 GLN CG C 34.265 0 . 497 49 49 GLN N N 118.193 0.017 . 498 49 49 GLN NE2 N 111.56 0 . 499 50 50 LEU H H 7.378 0.003 . 500 50 50 LEU HA H 4.088 0.003 . 501 50 50 LEU HB2 H 1.793 0.001 . 502 50 50 LEU HB3 H 1.488 0.006 . 503 50 50 LEU HG H 0.951 0 . 504 50 50 LEU HD1 H 0.9 0 . 505 50 50 LEU HD2 H 0.9 0 . 506 50 50 LEU C C 179.866 0 . 507 50 50 LEU CA C 57.568 0.022 . 508 50 50 LEU CB C 42.041 0 . 509 50 50 LEU CG C 26.378 0 . 510 50 50 LEU CD1 C 24.183 0 . 511 50 50 LEU CD2 C 24.183 0 . 512 50 50 LEU N N 120.819 0.023 . 513 51 51 VAL H H 8.732 0.004 . 514 51 51 VAL HA H 3.137 0 . 515 51 51 VAL HB H 2.186 0 . 516 51 51 VAL HG1 H 0.704 0 . 517 51 51 VAL HG2 H 0.544 0 . 518 51 51 VAL C C 179.309 0 . 519 51 51 VAL CA C 66.796 0.018 . 520 51 51 VAL CB C 30.783 0 . 521 51 51 VAL CG1 C 25.329 0 . 522 51 51 VAL CG2 C 24.092 0 . 523 51 51 VAL N N 120.307 0.027 . 524 52 52 GLU H H 8.238 0.003 . 525 52 52 GLU HA H 3.749 0.001 . 526 52 52 GLU HB2 H 2.083 0.003 . 527 52 52 GLU HB3 H 1.734 0.002 . 528 52 52 GLU HG2 H 1.792 0 . 529 52 52 GLU HG3 H 1.792 0 . 530 52 52 GLU C C 178.495 0 . 531 52 52 GLU CA C 59.521 0.008 . 532 52 52 GLU CB C 28.779 0 . 533 52 52 GLU CG C 36.089 0 . 534 52 52 GLU N N 126.488 0.089 . 535 53 53 GLU H H 7.445 0.005 . 536 53 53 GLU HA H 3.781 0.017 . 537 53 53 GLU HB2 H 1.985 0.004 . 538 53 53 GLU HB3 H 1.985 0.004 . 539 53 53 GLU HG2 H 2.298 0 . 540 53 53 GLU HG3 H 2.121 0 . 541 53 53 GLU C C 177.883 0 . 542 53 53 GLU CA C 59.102 0.025 . 543 53 53 GLU CB C 29.454 0 . 544 53 53 GLU CG C 35.825 0 . 545 53 53 GLU N N 119.393 0.04 . 546 54 54 ALA H H 7.957 0.005 . 547 54 54 ALA HA H 4.053 0.015 . 548 54 54 ALA HB H 1.064 0.001 . 549 54 54 ALA C C 178.674 0 . 550 54 54 ALA CA C 54.427 0.06 . 551 54 54 ALA CB C 19.209 0 . 552 54 54 ALA N N 118.178 0.039 . 553 55 55 THR H H 7.804 0.003 . 554 55 55 THR HA H 4.047 0 . 555 55 55 THR HB H 3.688 0 . 556 55 55 THR HG2 H 0.235 0 . 557 55 55 THR C C 175.85 0 . 558 55 55 THR CA C 62.176 0.08 . 559 55 55 THR CB C 72.326 0 . 560 55 55 THR CG2 C 20.094 0 . 561 55 55 THR N N 102.754 0.066 . 562 56 56 GLY H H 7.742 0.004 . 563 56 56 GLY HA2 H 4.074 0.003 . 564 56 56 GLY HA3 H 3.647 0.004 . 565 56 56 GLY C C 173.86 0 . 566 56 56 GLY CA C 45.479 0.098 . 567 56 56 GLY N N 110.662 0.044 . 568 57 57 VAL H H 7.575 0.003 . 569 57 57 VAL HA H 4.036 0 . 570 57 57 VAL HB H 1.539 0 . 571 57 57 VAL HG1 H 0.301 0 . 572 57 57 VAL HG2 H 0.587 0 . 573 57 57 VAL CA C 60.436 0.027 . 574 57 57 VAL CB C 31.135 0 . 575 57 57 VAL CG1 C 20.96 0 . 576 57 57 VAL N N 123.345 0.033 . 577 58 58 PRO HA H 4.299 0.008 . 578 58 58 PRO HB2 H 2.244 0 . 579 58 58 PRO HB3 H 1.639 0.002 . 580 58 58 PRO HG2 H 1.853 0 . 581 58 58 PRO HG3 H 1.853 0 . 582 58 58 PRO HD2 H 3.514 0 . 583 58 58 PRO HD3 H 3.514 0 . 584 58 58 PRO C C 177.591 0 . 585 58 58 PRO CA C 62.293 0.059 . 586 58 58 PRO CB C 33.178 0 . 587 58 58 PRO CG C 27.669 0 . 588 58 58 PRO CD C 51.333 0 . 589 59 59 LEU H H 8.512 0.004 . 590 59 59 LEU HA H 3.702 0 . 591 59 59 LEU HB2 H 1.562 0 . 592 59 59 LEU HB3 H 1.501 0 . 593 59 59 LEU HD1 H 0.735 0 . 594 59 59 LEU HD2 H 0.655 0 . 595 59 59 LEU CA C 61.163 0.026 . 596 59 59 LEU CB C 39.88 0 . 597 59 59 LEU N N 122.788 0.073 . 598 60 60 PRO HA H 4.154 0.002 . 599 60 60 PRO HB2 H 1.99 0.011 . 600 60 60 PRO HB3 H 1.029 0.006 . 601 60 60 PRO HG2 H 1.632 0 . 602 60 60 PRO HG3 H 1.422 0 . 603 60 60 PRO HD2 H 3.558 0 . 604 60 60 PRO HD3 H 3.19 0 . 605 60 60 PRO C C 176.755 0 . 606 60 60 PRO CA C 65.001 0.038 . 607 60 60 PRO CB C 30.858 0 . 608 60 60 PRO CG C 27.401 0 . 609 60 60 PRO CD C 50.212 0 . 610 61 61 PHE H H 7.784 0.004 . 611 61 61 PHE HA H 4.677 0.013 . 612 61 61 PHE HB2 H 3.453 0.001 . 613 61 61 PHE HB3 H 2.57 0.003 . 614 61 61 PHE HD1 H 7.03 0 . 615 61 61 PHE HD2 H 7.03 0 . 616 61 61 PHE HE1 H 7.064 0 . 617 61 61 PHE HE2 H 7.064 0 . 618 61 61 PHE HZ H 7.015 0 . 619 61 61 PHE C C 175.077 0 . 620 61 61 PHE CA C 55.643 0.057 . 621 61 61 PHE CB C 39.22 0.044 . 622 61 61 PHE N N 114.932 0.066 . 623 62 62 GLN H H 7.127 0 . 624 62 62 GLN HA H 3.798 0 . 625 62 62 GLN HB2 H 1.9 0 . 626 62 62 GLN HB3 H 1.456 0 . 627 62 62 GLN HG2 H 2.499 0 . 628 62 62 GLN HG3 H 2.499 0 . 629 62 62 GLN HE21 H 6.765 0 . 630 62 62 GLN HE22 H 6.481 0 . 631 62 62 GLN C C 176.936 0 . 632 62 62 GLN CA C 56.558 0 . 633 62 62 GLN CB C 30.436 0 . 634 62 62 GLN CG C 32.901 0 . 635 62 62 GLN N N 118.186 0.027 . 636 62 62 GLN NE2 N 102.8 0 . 637 63 63 LYS HA H 4.357 0.007 . 638 63 63 LYS HB2 H 1.664 0.011 . 639 63 63 LYS HB3 H 1.664 0.011 . 640 63 63 LYS HG2 H 1.217 0 . 641 63 63 LYS HG3 H 1.141 0 . 642 63 63 LYS HD2 H 1.498 0 . 643 63 63 LYS HD3 H 1.498 0 . 644 63 63 LYS HE2 H 2.788 0 . 645 63 63 LYS HE3 H 2.788 0 . 646 63 63 LYS C C 174.115 0 . 647 63 63 LYS CA C 56.699 0.024 . 648 63 63 LYS CB C 33.16 0 . 649 63 63 LYS CG C 24.327 0 . 650 63 63 LYS CD C 29.217 0 . 651 63 63 LYS CE C 41.868 0 . 652 63 63 LYS N N 122.25 0.05 . 653 64 64 LEU H H 8.693 0.004 . 654 64 64 LEU HA H 5.091 0.005 . 655 64 64 LEU HB2 H 1.8 0.001 . 656 64 64 LEU HB3 H 0.865 0.001 . 657 64 64 LEU HG H 1.504 0 . 658 64 64 LEU HD1 H 0.633 0 . 659 64 64 LEU HD2 H 0.633 0 . 660 64 64 LEU C C 176.023 0 . 661 64 64 LEU CA C 53.035 0.049 . 662 64 64 LEU CB C 43.751 0 . 663 64 64 LEU CG C 24.979 0 . 664 64 64 LEU CD1 C 24.25 0 . 665 64 64 LEU CD2 C 24.25 0 . 666 64 64 LEU N N 125.928 0.062 . 667 65 65 ILE H H 9.216 0.002 . 668 65 65 ILE HA H 4.713 0.003 . 669 65 65 ILE HB H 1.669 0.003 . 670 65 65 ILE HG12 H 1.269 0 . 671 65 65 ILE HG13 H 0.914 0 . 672 65 65 ILE HD1 H 0.562 0 . 673 65 65 ILE C C 175.376 0 . 674 65 65 ILE CA C 59.532 0.006 . 675 65 65 ILE CB C 39.855 0 . 676 65 65 ILE CG1 C 26.955 0 . 677 65 65 ILE CG2 C 17.271 0 . 678 65 65 ILE CD1 C 12.651 0 . 679 65 65 ILE N N 122.512 0.058 . 680 66 66 PHE H H 8.934 0.004 . 681 66 66 PHE HA H 5.108 0.005 . 682 66 66 PHE HB2 H 2.843 0.001 . 683 66 66 PHE HB3 H 2.843 0.001 . 684 66 66 PHE C C 174.148 0 . 685 66 66 PHE CA C 56.071 0.025 . 686 66 66 PHE CB C 42.916 0 . 687 66 66 PHE N N 127.55 0.051 . 688 67 67 LYS H H 9.048 0.003 . 689 67 67 LYS HA H 3.426 0.001 . 690 67 67 LYS HB2 H 1.523 0.001 . 691 67 67 LYS HB3 H 1.059 0.003 . 692 67 67 LYS HG2 H 0.591 0 . 693 67 67 LYS HG3 H 0.095 0 . 694 67 67 LYS HD2 H 1.285 0 . 695 67 67 LYS HD3 H 1.285 0 . 696 67 67 LYS HE2 H 2.756 0 . 697 67 67 LYS HE3 H 2.756 0 . 698 67 67 LYS C C 176.46 0 . 699 67 67 LYS CA C 57.336 0.028 . 700 67 67 LYS CB C 29.847 0 . 701 67 67 LYS CG C 24.46 0 . 702 67 67 LYS CD C 29.543 0 . 703 67 67 LYS CE C 41.82 0 . 704 67 67 LYS N N 128.548 0.024 . 705 68 68 GLY H H 8.056 0.003 . 706 68 68 GLY HA2 H 3.954 0.001 . 707 68 68 GLY HA3 H 3.33 0.001 . 708 68 68 GLY C C 173.4 0 . 709 68 68 GLY CA C 45.38 0.111 . 710 68 68 GLY N N 102.622 0.058 . 711 69 69 LYS H H 7.76 0.004 . 712 69 69 LYS HA H 4.537 0.001 . 713 69 69 LYS HB2 H 1.789 0.009 . 714 69 69 LYS HB3 H 1.789 0.009 . 715 69 69 LYS HG2 H 1.326 0 . 716 69 69 LYS HG3 H 1.326 0 . 717 69 69 LYS HD2 H 1.627 0 . 718 69 69 LYS HD3 H 1.627 0 . 719 69 69 LYS HE2 H 2.936 0 . 720 69 69 LYS HE3 H 2.936 0 . 721 69 69 LYS C C 175.054 0 . 722 69 69 LYS CA C 54.594 0.015 . 723 69 69 LYS CB C 34.633 0 . 724 69 69 LYS CG C 24.441 0 . 725 69 69 LYS CD C 28.954 0 . 726 69 69 LYS CE C 42.023 0 . 727 69 69 LYS N N 122.028 0.019 . 728 70 70 SER H H 8.523 0.002 . 729 70 70 SER HA H 4.803 0.006 . 730 70 70 SER HB2 H 3.64 0.003 . 731 70 70 SER HB3 H 3.64 0.003 . 732 70 70 SER C C 175.258 0 . 733 70 70 SER CA C 57.77 0.037 . 734 70 70 SER CB C 63.601 0 . 735 70 70 SER N N 118.953 0.031 . 736 71 71 LEU H H 8.716 0.003 . 737 71 71 LEU HA H 4.386 0.02 . 738 71 71 LEU HB2 H 1.741 0.008 . 739 71 71 LEU HB3 H 1.29 0.001 . 740 71 71 LEU HG H 1.481 0 . 741 71 71 LEU HD1 H 0.772 0 . 742 71 71 LEU HD2 H 0.626 0 . 743 71 71 LEU C C 175.831 0 . 744 71 71 LEU CA C 54.135 0.014 . 745 71 71 LEU CB C 39.572 0.083 . 746 71 71 LEU CG C 25.548 0 . 747 71 71 LEU CD1 C 23.599 0 . 748 71 71 LEU CD2 C 23.599 0 . 749 71 71 LEU N N 127.098 0.036 . 750 72 72 LYS H H 7.972 0.003 . 751 72 72 LYS HA H 4.278 0 . 752 72 72 LYS HB2 H 1.743 0 . 753 72 72 LYS HB3 H 1.587 0 . 754 72 72 LYS C C 174.316 0 . 755 72 72 LYS CA C 56.193 0 . 756 72 72 LYS CB C 34.113 0.17 . 757 72 72 LYS CG C 24.233 0 . 758 72 72 LYS CD C 28.777 0 . 759 72 72 LYS CE C 41.941 0 . 760 72 72 LYS N N 121.487 0.071 . 761 73 73 GLU H H 8.197 0.005 . 762 73 73 GLU CA C 55.762 0 . 763 73 73 GLU CB C 28.743 0 . 764 73 73 GLU N N 120.652 0.079 . 765 74 74 MET HA H 4.322 0.003 . 766 74 74 MET HB2 H 1.886 0.014 . 767 74 74 MET HB3 H 1.886 0.014 . 768 74 74 MET HG2 H 2.428 0 . 769 74 74 MET HG3 H 2.428 0 . 770 74 74 MET C C 175.879 0 . 771 74 74 MET CA C 55.316 0.008 . 772 74 74 MET CB C 33.051 0 . 773 74 74 MET CG C 31.727 0 . 774 75 75 GLU H H 8.299 0.002 . 775 75 75 GLU HA H 4.203 0.001 . 776 75 75 GLU HB2 H 1.843 0.005 . 777 75 75 GLU HB3 H 1.843 0.005 . 778 75 75 GLU HG2 H 2.119 0 . 779 75 75 GLU HG3 H 2.119 0 . 780 75 75 GLU C C 176.175 0 . 781 75 75 GLU CA C 56.275 0.07 . 782 75 75 GLU CB C 30.348 0.12 . 783 75 75 GLU CG C 35.981 0 . 784 75 75 GLU N N 122.36 0.052 . 785 76 76 THR H H 8.073 0.002 . 786 76 76 THR HA H 4.453 0 . 787 76 76 THR HB H 3.992 0 . 788 76 76 THR HG2 H 1.143 0 . 789 76 76 THR CA C 59.951 0.052 . 790 76 76 THR CB C 69.806 0 . 791 76 76 THR N N 118.318 0.028 . 792 77 77 PRO HA H 4.667 0.005 . 793 77 77 PRO HB2 H 2.037 0.002 . 794 77 77 PRO HB3 H 1.715 0.005 . 795 77 77 PRO C C 177.346 0 . 796 77 77 PRO CA C 62.617 0.011 . 797 77 77 PRO CB C 32.075 0 . 798 77 77 PRO CG C 27.992 0 . 799 77 77 PRO CD C 51.494 0 . 800 78 78 LEU H H 8.217 0.004 . 801 78 78 LEU HA H 3.709 0.005 . 802 78 78 LEU HB2 H 1.38 0.005 . 803 78 78 LEU HG H 1.237 0 . 804 78 78 LEU HD1 H 0.56 0 . 805 78 78 LEU HD2 H 0.56 0 . 806 78 78 LEU C C 180.001 0 . 807 78 78 LEU CA C 57.89 0.021 . 808 78 78 LEU CB C 37.891 0 . 809 78 78 LEU CG C 26.065 0 . 810 78 78 LEU CD1 C 21.246 0 . 811 78 78 LEU CD2 C 21.246 0 . 812 78 78 LEU N N 123.464 0.084 . 813 79 79 SER H H 8.991 0.004 . 814 79 79 SER HA H 3.993 0.001 . 815 79 79 SER HB2 H 3.781 0.006 . 816 79 79 SER HB3 H 3.781 0.006 . 817 79 79 SER C C 178.179 0 . 818 79 79 SER CA C 60.453 0.009 . 819 79 79 SER CB C 61.355 0 . 820 79 79 SER N N 114.101 0.04 . 821 80 80 ALA H H 7.092 0.002 . 822 80 80 ALA HA H 4.148 0.001 . 823 80 80 ALA HB H 1.411 0.002 . 824 80 80 ALA C C 178.869 0 . 825 80 80 ALA CA C 53.976 0.044 . 826 80 80 ALA CB C 17.903 0 . 827 80 80 ALA N N 126.21 0.016 . 828 81 81 LEU H H 7.061 0.003 . 829 81 81 LEU HA H 4.255 0.004 . 830 81 81 LEU HB2 H 1.743 0 . 831 81 81 LEU HB3 H 1.562 0.002 . 832 81 81 LEU HG H 0.687 0 . 833 81 81 LEU HD1 H 0.842 0 . 834 81 81 LEU HD2 H 0.842 0 . 835 81 81 LEU C C 176.946 0 . 836 81 81 LEU CA C 54.519 0.035 . 837 81 81 LEU CB C 42.986 0 . 838 81 81 LEU CG C 26.877 0 . 839 81 81 LEU CD1 C 22.744 0 . 840 81 81 LEU CD2 C 22.744 0 . 841 81 81 LEU N N 116.652 0.03 . 842 82 82 GLY H H 7.583 0.003 . 843 82 82 GLY HA2 H 4.192 0.004 . 844 82 82 GLY HA3 H 3.703 0.001 . 845 82 82 GLY C C 175.09 0 . 846 82 82 GLY CA C 45.119 0.048 . 847 82 82 GLY N N 104.726 0.027 . 848 83 83 MET H H 6.928 0.002 . 849 83 83 MET HA H 3.83 0.007 . 850 83 83 MET HB2 H 1.417 0 . 851 83 83 MET HB3 H 1.233 0 . 852 83 83 MET HG2 H 1.583 0 . 853 83 83 MET HE H 1 0 . 854 83 83 MET C C 173.821 0 . 855 83 83 MET CA C 57.817 0.02 . 856 83 83 MET CB C 32.666 0 . 857 83 83 MET N N 118.064 0.029 . 858 84 84 GLN H H 7.307 0.002 . 859 84 84 GLN HA H 4.394 0.008 . 860 84 84 GLN HB2 H 2.084 0.007 . 861 84 84 GLN HB3 H 1.801 0.007 . 862 84 84 GLN HG2 H 2.167 0 . 863 84 84 GLN HG3 H 2.167 0 . 864 84 84 GLN HE21 H 7.372 0 . 865 84 84 GLN HE22 H 6.703 0 . 866 84 84 GLN C C 174.281 0 . 867 84 84 GLN CA C 53.602 0.033 . 868 84 84 GLN CB C 32.113 0 . 869 84 84 GLN CG C 33.293 0 . 870 84 84 GLN N N 119.813 0.02 . 871 84 84 GLN NE2 N 112.038 0 . 872 85 85 ASN H H 8.599 0.004 . 873 85 85 ASN HA H 4.758 0.004 . 874 85 85 ASN HB2 H 2.617 0 . 875 85 85 ASN HB3 H 2.617 0 . 876 85 85 ASN HD21 H 7.554 0 . 877 85 85 ASN HD22 H 7.117 0 . 878 85 85 ASN C C 177.437 0 . 879 85 85 ASN CA C 55.087 0.016 . 880 85 85 ASN CB C 38.58 0 . 881 85 85 ASN N N 118.573 0.066 . 882 85 85 ASN ND2 N 114.329 0 . 883 86 86 GLY H H 9.319 0.004 . 884 86 86 GLY HA2 H 4.042 0.008 . 885 86 86 GLY HA3 H 3.473 0.002 . 886 86 86 GLY C C 173.928 0 . 887 86 86 GLY CA C 44.965 0.083 . 888 86 86 GLY N N 112.748 0.036 . 889 87 87 CYS H H 7.831 0.004 . 890 87 87 CYS HA H 4.594 0.001 . 891 87 87 CYS HB2 H 3.352 0.002 . 892 87 87 CYS HB3 H 3.256 0.009 . 893 87 87 CYS C C 170.57 0 . 894 87 87 CYS CA C 57.437 0.014 . 895 87 87 CYS CB C 28.881 0 . 896 87 87 CYS N N 117.213 0.018 . 897 88 88 ARG H H 8.276 0.003 . 898 88 88 ARG HA H 5.433 0.007 . 899 88 88 ARG HB2 H 1.71 0.007 . 900 88 88 ARG HB3 H 1.71 0.007 . 901 88 88 ARG HG2 H 1.647 0 . 902 88 88 ARG HG3 H 1.444 0 . 903 88 88 ARG HD2 H 3.082 0 . 904 88 88 ARG HD3 H 3.082 0 . 905 88 88 ARG C C 174.162 0 . 906 88 88 ARG CA C 54.802 0.015 . 907 88 88 ARG CB C 32.267 0 . 908 88 88 ARG CG C 27.918 0 . 909 88 88 ARG CD C 43.306 0 . 910 88 88 ARG N N 118.39 0.023 . 911 89 89 VAL H H 9.156 0.011 . 912 89 89 VAL HA H 4.575 0.006 . 913 89 89 VAL HB H 1.727 0.002 . 914 89 89 VAL HG1 H 0.734 0 . 915 89 89 VAL HG2 H 0.734 0 . 916 89 89 VAL C C 173.979 0 . 917 89 89 VAL CA C 60.485 0.02 . 918 89 89 VAL CB C 35.759 0 . 919 89 89 VAL CG1 C 22.932 0 . 920 89 89 VAL CG2 C 22.03 0 . 921 89 89 VAL N N 124.286 0.116 . 922 90 90 MET H H 8.721 0.004 . 923 90 90 MET HA H 4.991 0.005 . 924 90 90 MET HB2 H 1.958 0.001 . 925 90 90 MET HB3 H 1.958 0.001 . 926 90 90 MET HG2 H 2.455 0 . 927 90 90 MET HG3 H 2.354 0 . 928 90 90 MET C C 173.99 0 . 929 90 90 MET CA C 54.481 0.053 . 930 90 90 MET CB C 31.752 0 . 931 90 90 MET N N 125.948 0.048 . 932 91 91 LEU H H 8.856 0.004 . 933 91 91 LEU HA H 5.16 0.023 . 934 91 91 LEU HB2 H 1.631 0 . 935 91 91 LEU HB3 H 0.802 0.002 . 936 91 91 LEU HG H 0.53 0 . 937 91 91 LEU C C 175.24 0 . 938 91 91 LEU CA C 53.256 0.036 . 939 91 91 LEU CB C 43.521 0 . 940 91 91 LEU CG C 27.485 0 . 941 91 91 LEU CD1 C 25.697 0 . 942 91 91 LEU CD2 C 23.314 0 . 943 91 91 LEU N N 124.958 0.025 . 944 92 92 ILE H H 9.074 0.01 . 945 92 92 ILE HA H 4.426 0.004 . 946 92 92 ILE HB H 1.784 0.002 . 947 92 92 ILE HG12 H 1.391 0 . 948 92 92 ILE HG13 H 1.126 0 . 949 92 92 ILE HD1 H 0.842 0 . 950 92 92 ILE C C 175.354 0 . 951 92 92 ILE CA C 60.04 0.013 . 952 92 92 ILE CB C 39.687 0 . 953 92 92 ILE CG1 C 27.599 0 . 954 92 92 ILE CG2 C 17.11 0 . 955 92 92 ILE CD1 C 12.823 0 . 956 92 92 ILE N N 128.808 0.116 . 957 93 93 GLY H H 8.596 0.002 . 958 93 93 GLY HA2 H 4.087 0.003 . 959 93 93 GLY C C 172.291 0 . 960 93 93 GLY CA C 44.943 0.065 . 961 93 93 GLY N N 113.49 0.044 . 962 94 94 GLU H H 8.27 0.003 . 963 94 94 GLU HA H 4.507 0.012 . 964 94 94 GLU HB2 H 1.961 0.022 . 965 94 94 GLU HB3 H 1.687 0.003 . 966 94 94 GLU HG2 H 2.119 0 . 967 94 94 GLU HG3 H 2.119 0 . 968 94 94 GLU C C 175.517 0 . 969 94 94 GLU CA C 55.046 0.022 . 970 94 94 GLU CB C 31.623 0 . 971 94 94 GLU CG C 35.644 0 . 972 94 94 GLU N N 120.522 0.064 . 973 95 95 LYS H H 8.469 0.004 . 974 95 95 LYS HA H 3.973 0.002 . 975 95 95 LYS HB2 H 1.672 0.003 . 976 95 95 LYS HB3 H 1.582 0.001 . 977 95 95 LYS HG2 H 1.288 0 . 978 95 95 LYS HG3 H 1.288 0 . 979 95 95 LYS HD2 H 1.601 0 . 980 95 95 LYS HD3 H 1.601 0 . 981 95 95 LYS HE2 H 2.894 0 . 982 95 95 LYS HE3 H 2.894 0 . 983 95 95 LYS C C 176.173 0 . 984 95 95 LYS CA C 56.706 0.009 . 985 95 95 LYS CB C 33.098 0 . 986 95 95 LYS CG C 24.68 0 . 987 95 95 LYS CD C 29.264 0 . 988 95 95 LYS CE C 41.944 0 . 989 95 95 LYS N N 121.516 0.077 . 990 96 96 SER H H 7.9 0.004 . 991 96 96 SER HA H 4.264 0.003 . 992 96 96 SER HB2 H 3.636 0.003 . 993 96 96 SER HB3 H 3.636 0.003 . 994 96 96 SER C C 173.182 0 . 995 96 96 SER CA C 58.063 0.055 . 996 96 96 SER CB C 64.019 0.082 . 997 96 96 SER N N 116.873 0.019 . 998 97 97 ASN H H 7.9 0.001 . 999 97 97 ASN HA H 4.309 0 . 1000 97 97 ASN HB2 H 2.59 0 . 1001 97 97 ASN HB3 H 2.59 0 . 1002 97 97 ASN HD21 H 7.299 0 . 1003 97 97 ASN HD22 H 6.631 0 . 1004 97 97 ASN CA C 54.761 0.041 . 1005 97 97 ASN CB C 40.442 0 . 1006 97 97 ASN N N 125.959 0.027 . 1007 97 97 ASN ND2 N 112.547 0 . stop_ save_