data_6988 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for HGB1-UBA ; _BMRB_accession_number 6988 _BMRB_flat_file_name bmr6988.str _Entry_type original _Submission_date 2006-02-14 _Accession_date 2006-02-15 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; HGB1-UBA is a chimerical protein comprising an N-terminal HisTag, an N-terminal GB1 domain and a C-terminal UBA domain. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chang Y.G. . . 2 Song A.X. . . 3 Gao Y.G. . . 4 Shi Y.H. . . 5 Lin X.J. . . 6 Cao X.T. . . 7 Lin D.H. . . 8 Hu H.Y. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 523 "13C chemical shifts" 397 "15N chemical shifts" 103 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-06-28 original author . stop_ _Original_release_date 2006-06-28 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of the ubiquitin-associated domain of human BMSC-UbP and its complex with ubiquitin ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16731964 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chang Y.G. . . 2 Song A.X. . . 3 Gao Y.G. . . 4 Shi Y.H. . . 5 Lin X.J. . . 6 Cao X.T. . . 7 Lin D.H. . . 8 Hu H.Y. . . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 15 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1248 _Page_last 1259 _Year 2006 _Details . loop_ _Keyword 'nmr structure' UBA stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'HGB1-UBA monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'HGB1-UBA monomer' $HGB1-UBA stop_ _System_molecular_weight 12000 _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_HGB1-UBA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HGB1-UBA _Molecular_mass 12000 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 108 _Mol_residue_sequence ; MHHHHHHQYKLALNGKTLKG ETTTEAVDAATAEKVFKQYA NDNGVDGEWTYDDATKTFTV TEGSQWQPQLQQLRDMGIQD DELSLRALQATGGDIQAALE LIFAGGAP ; loop_ _Residue_seq_code _Residue_label 1 MET 2 HIS 3 HIS 4 HIS 5 HIS 6 HIS 7 HIS 8 GLN 9 TYR 10 LYS 11 LEU 12 ALA 13 LEU 14 ASN 15 GLY 16 LYS 17 THR 18 LEU 19 LYS 20 GLY 21 GLU 22 THR 23 THR 24 THR 25 GLU 26 ALA 27 VAL 28 ASP 29 ALA 30 ALA 31 THR 32 ALA 33 GLU 34 LYS 35 VAL 36 PHE 37 LYS 38 GLN 39 TYR 40 ALA 41 ASN 42 ASP 43 ASN 44 GLY 45 VAL 46 ASP 47 GLY 48 GLU 49 TRP 50 THR 51 TYR 52 ASP 53 ASP 54 ALA 55 THR 56 LYS 57 THR 58 PHE 59 THR 60 VAL 61 THR 62 GLU 63 GLY 64 SER 65 GLN 66 TRP 67 GLN 68 PRO 69 GLN 70 LEU 71 GLN 72 GLN 73 LEU 74 ARG 75 ASP 76 MET 77 GLY 78 ILE 79 GLN 80 ASP 81 ASP 82 GLU 83 LEU 84 SER 85 LEU 86 ARG 87 ALA 88 LEU 89 GLN 90 ALA 91 THR 92 GLY 93 GLY 94 ASP 95 ILE 96 GLN 97 ALA 98 ALA 99 LEU 100 GLU 101 LEU 102 ILE 103 PHE 104 ALA 105 GLY 106 GLY 107 ALA 108 PRO 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 BMRB 15156 GB1 50.93 56 98.18 98.18 2.01e-28 BMRB 15380 GB1 50.93 56 98.18 98.18 2.01e-28 BMRB 16627 Protein_GB1_(2Q6I) 50.93 56 98.18 98.18 2.01e-28 BMRB 16670 NALP1_PYD 52.78 159 98.25 98.25 2.50e-29 BMRB 16873 GB1 50.93 56 98.18 98.18 2.01e-28 BMRB 16882 "Ubiquitin-Binding Motif" 52.78 108 98.25 98.25 2.40e-29 BMRB 17810 entity 50.93 56 98.18 98.18 2.01e-28 BMRB 18397 GB1 50.93 56 98.18 98.18 2.01e-28 BMRB 5569 GB1 50.00 56 98.15 98.15 1.18e-27 BMRB 7280 GB1 50.00 58 98.15 98.15 1.32e-27 PDB 1GB1 "A Novel, Highly Stable Fold Of The Immunoglobulin Binding Domain Of Streptococcal Protein G" 50.00 56 98.15 98.15 1.18e-27 PDB 1PGA "Two Crystal Structures Of The B1 Immunoglobulin-Binding Domain Of Streptococcal Protein G And Comparison With Nmr" 50.00 56 98.15 98.15 1.18e-27 PDB 1PGB "Two Crystal Structures Of The B1 Immunoglobulin-Binding Domain Of Streptoccocal Protein G And Comparison With Nmr" 50.00 56 98.15 98.15 1.18e-27 PDB 1PN5 "Nmr Structure Of The Nalp1 Pyrin Domain (Pyd)" 52.78 159 98.25 98.25 2.50e-29 PDB 2CWB "Solution Structure Of The Ubiquitin-Associated Domain Of Human Bmsc-Ubp And Its Complex With Ubiquitin" 100.00 108 100.00 100.00 4.97e-72 PDB 2DEN "Solution Structure Of The Ubiquitin-Associated Domain Of Human Bmsc-Ubp And Its Complex With Ubiquitin" 100.00 108 100.00 100.00 4.97e-72 PDB 2GB1 "A Novel, Highly Stable Fold Of The Immunoglobulin Binding Domain Of Streptococcal Protein G" 50.00 56 98.15 98.15 1.18e-27 PDB 2GI9 "Backbone Conformational Constraints In A Microcrystalline U- 15n-Labeled Protein By 3d Dipolar-Shift Solid-State Nmr Spectrosco" 50.93 56 98.18 98.18 2.01e-28 PDB 2JSV "Dipole Tensor-Based Refinement For Atomic-Resolution Structure Determination Of A Nanocrystalline Protein By Solid-State Nmr Sp" 50.93 56 98.18 98.18 2.01e-28 PDB 2JU6 "Solid-State Protein Structure Determination With Proton- Detected Triple Resonance 3d Magic-Angle Spinning Nmr Spectroscopy" 50.93 56 98.18 98.18 2.01e-28 PDB 2K0P "Determination Of A Protein Structure In The Solid State From Nmr Chemical Shifts" 50.93 56 98.18 98.18 2.01e-28 PDB 2KHU "Solution Structure Of The Ubiquitin-Binding Motif Of Human Polymerase Iota" 52.78 108 98.25 98.25 2.40e-29 PDB 2KHW "Solution Structure Of The Human Polymerase Iota Ubm2- Ubiquitin Complex" 52.78 108 98.25 98.25 2.40e-29 PDB 2KQ4 "Atomic Resolution Protein Structure Determination By Three- Dimensional Transferred Echo Double Resonance Solid-State Nuclear M" 50.93 56 98.18 98.18 2.01e-28 PDB 2KWD "Supramolecular Protein Structure Determination By Site-Speci Range Intermolecular Solid State Nmr Spectroscopy" 50.93 56 98.18 98.18 2.01e-28 PDB 2LGI "Atomic Resolution Protein Structures Using Nmr Chemical Shift Tensors" 50.93 56 98.18 98.18 2.01e-28 PDB 2QMT "Crystal Polymorphism Of Protein Gb1 Examined By Solid-State Nmr And X-Ray Diffraction" 50.93 56 98.18 98.18 2.01e-28 PDB 3GB1 "Structures Of B1 Domain Of Streptococcal Protein G" 50.00 56 98.15 98.15 1.18e-27 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $HGB1-UBA 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 $HGB1-UBA 'recombinant technology' 'E. coli' . . BL21 . 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 $HGB1-UBA 1 mM '[U-13C; U-15N]' PBS 200 mM . NaCl 100 mM . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name SPARKY _Version . _Details 'T. D. Goddard and D. G. Kneller, SPARKY 3.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC _Sample_label $sample_1 save_ save_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample_1 save_ save_HCCH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details '20mM PBS, 100mM NaCl, pH6.5' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 1H15N_HSQC HNCACB CBCA(CO)NH HCCH-TOCSY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'HGB1-UBA monomer' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET H H 7.759 0.002 1 2 1 1 MET N N 122.832 0.010 1 3 6 6 HIS HA H 4.555 0.002 1 4 6 6 HIS HB2 H 2.884 0.002 2 5 6 6 HIS HB3 H 2.884 0.002 2 6 6 6 HIS C C 172.756 0.020 1 7 6 6 HIS CA C 55.314 0.022 1 8 6 6 HIS CB C 31.331 0.020 1 9 7 7 HIS H H 8.468 0.002 1 10 7 7 HIS HA H 4.778 0.014 1 11 7 7 HIS HB2 H 2.768 0.003 2 12 7 7 HIS HB3 H 2.925 0.003 2 13 7 7 HIS C C 171.857 0.020 1 14 7 7 HIS CA C 55.070 0.027 1 15 7 7 HIS CB C 32.538 0.054 1 16 7 7 HIS N N 118.898 0.025 1 17 8 8 GLN H H 8.341 0.005 1 18 8 8 GLN HA H 4.953 0.005 1 19 8 8 GLN HB2 H 2.040 0.009 2 20 8 8 GLN HB3 H 2.040 0.009 2 21 8 8 GLN HG2 H 2.141 0.003 2 22 8 8 GLN HG3 H 2.383 0.004 2 23 8 8 GLN C C 173.808 0.020 1 24 8 8 GLN CA C 55.716 0.050 1 25 8 8 GLN CB C 30.438 0.051 1 26 8 8 GLN CG C 35.132 0.088 1 27 8 8 GLN N N 119.989 0.132 1 28 9 9 TYR H H 9.234 0.007 1 29 9 9 TYR HA H 5.394 0.002 1 30 9 9 TYR HB2 H 2.835 0.005 2 31 9 9 TYR HB3 H 3.396 0.006 2 32 9 9 TYR C C 173.643 0.020 1 33 9 9 TYR CA C 57.424 0.051 1 34 9 9 TYR CB C 43.126 0.057 1 35 9 9 TYR N N 125.110 0.058 1 36 10 10 LYS H H 9.163 0.005 1 37 10 10 LYS HA H 5.242 0.004 1 38 10 10 LYS HB2 H 1.952 0.006 2 39 10 10 LYS HB3 H 1.952 0.006 2 40 10 10 LYS HG2 H 1.474 0.004 2 41 10 10 LYS HG3 H 1.322 0.003 2 42 10 10 LYS HD2 H 1.622 0.002 2 43 10 10 LYS HD3 H 1.622 0.002 2 44 10 10 LYS HE2 H 2.838 0.009 2 45 10 10 LYS HE3 H 2.838 0.009 2 46 10 10 LYS C C 171.684 0.020 1 47 10 10 LYS CA C 55.276 0.040 1 48 10 10 LYS CB C 36.230 0.070 1 49 10 10 LYS CG C 25.556 0.053 1 50 10 10 LYS CD C 28.986 0.020 1 51 10 10 LYS CE C 41.999 0.020 1 52 10 10 LYS N N 121.958 0.040 1 53 11 11 LEU H H 8.527 0.003 1 54 11 11 LEU HA H 4.908 0.005 1 55 11 11 LEU HB2 H 0.839 0.010 2 56 11 11 LEU HG H 0.579 0.003 1 57 11 11 LEU HD1 H 0.486 0.009 2 58 11 11 LEU HD2 H 0.486 0.009 2 59 11 11 LEU C C 172.726 0.020 1 60 11 11 LEU CA C 52.704 0.039 1 61 11 11 LEU CB C 42.489 0.062 1 62 11 11 LEU CG C 26.195 0.035 1 63 11 11 LEU CD1 C 24.543 0.068 2 64 11 11 LEU CD2 C 24.543 0.068 2 65 11 11 LEU N N 125.789 0.031 1 66 12 12 ALA H H 9.238 0.003 1 67 12 12 ALA HA H 4.754 0.006 1 68 12 12 ALA HB H 1.298 0.007 2 69 12 12 ALA C C 173.667 0.020 1 70 12 12 ALA CA C 50.692 0.035 1 71 12 12 ALA CB C 19.726 0.101 1 72 12 12 ALA N N 130.030 0.015 1 73 13 13 LEU H H 8.517 0.003 1 74 13 13 LEU HA H 4.448 0.004 1 75 13 13 LEU HB2 H 1.421 0.006 2 76 13 13 LEU HB3 H 1.421 0.006 2 77 13 13 LEU HG H 1.322 0.002 1 78 13 13 LEU HD1 H 0.752 0.011 2 79 13 13 LEU HD2 H 0.752 0.011 2 80 13 13 LEU C C 173.870 0.020 1 81 13 13 LEU CA C 54.489 0.033 1 82 13 13 LEU CB C 42.657 0.046 1 83 13 13 LEU CG C 27.461 0.020 1 84 13 13 LEU CD1 C 25.961 0.020 2 85 13 13 LEU CD2 C 25.961 0.020 2 86 13 13 LEU N N 122.282 0.069 1 87 14 14 ASN H H 8.758 0.003 1 88 14 14 ASN HA H 5.177 0.006 1 89 14 14 ASN HB2 H 2.644 0.004 2 90 14 14 ASN HB3 H 2.889 0.007 2 91 14 14 ASN C C 173.570 0.020 1 92 14 14 ASN CA C 51.615 0.046 1 93 14 14 ASN CB C 38.580 0.046 1 94 14 14 ASN N N 125.313 0.028 1 95 15 15 GLY H H 7.984 0.003 1 96 15 15 GLY HA2 H 4.026 0.003 2 97 15 15 GLY HA3 H 4.420 0.005 2 98 15 15 GLY C C 171.924 0.020 1 99 15 15 GLY CA C 44.783 0.028 1 100 15 15 GLY N N 110.114 0.037 1 101 16 16 LYS H H 9.089 0.004 1 102 16 16 LYS HA H 4.064 0.006 1 103 16 16 LYS HB2 H 1.817 0.006 2 104 16 16 LYS HB3 H 1.817 0.006 2 105 16 16 LYS HG2 H 1.445 0.006 2 106 16 16 LYS HG3 H 1.445 0.006 2 107 16 16 LYS HD2 H 1.670 0.009 2 108 16 16 LYS HD3 H 1.670 0.009 2 109 16 16 LYS HE2 H 2.946 0.006 2 110 16 16 LYS HE3 H 2.946 0.006 2 111 16 16 LYS C C 177.059 0.020 1 112 16 16 LYS CA C 58.979 0.074 1 113 16 16 LYS CB C 32.733 0.041 1 114 16 16 LYS CG C 25.179 0.106 1 115 16 16 LYS CD C 29.010 0.002 1 116 16 16 LYS CE C 41.865 0.044 1 117 16 16 LYS N N 121.041 0.034 1 118 17 17 THR H H 8.768 0.005 1 119 17 17 THR HA H 4.358 0.004 1 120 17 17 THR HB H 4.229 0.005 1 121 17 17 THR HG2 H 1.150 0.009 2 122 17 17 THR C C 172.446 0.020 1 123 17 17 THR CA C 62.183 0.084 1 124 17 17 THR CB C 69.745 0.086 1 125 17 17 THR CG2 C 21.878 0.118 1 126 17 17 THR N N 109.466 0.007 1 127 18 18 LEU H H 7.366 0.002 1 128 18 18 LEU HA H 4.446 0.005 1 129 18 18 LEU HB2 H 1.427 0.002 2 130 18 18 LEU HB3 H 1.523 0.003 2 131 18 18 LEU HG H 1.419 0.006 1 132 18 18 LEU HD1 H 0.869 0.002 2 133 18 18 LEU HD2 H 0.790 0.003 2 134 18 18 LEU C C 172.213 0.020 1 135 18 18 LEU CA C 55.073 0.061 1 136 18 18 LEU CB C 43.718 0.023 1 137 18 18 LEU CG C 27.440 0.029 1 138 18 18 LEU CD1 C 24.177 0.047 2 139 18 18 LEU CD2 C 25.321 0.037 2 140 18 18 LEU N N 124.580 0.021 1 141 19 19 LYS H H 8.166 0.003 1 142 19 19 LYS HA H 5.029 0.008 1 143 19 19 LYS HB2 H 1.747 0.011 2 144 19 19 LYS HB3 H 1.867 0.006 2 145 19 19 LYS HG2 H 1.453 0.007 2 146 19 19 LYS HG3 H 1.453 0.007 2 147 19 19 LYS HD2 H 1.717 0.009 2 148 19 19 LYS HD3 H 1.717 0.009 2 149 19 19 LYS HE2 H 2.954 0.005 2 150 19 19 LYS HE3 H 2.986 0.009 2 151 19 19 LYS C C 174.746 0.020 1 152 19 19 LYS CA C 54.281 0.047 1 153 19 19 LYS CB C 34.882 0.095 1 154 19 19 LYS CG C 25.235 0.066 1 155 19 19 LYS CD C 29.212 0.040 1 156 19 19 LYS CE C 42.438 0.036 1 157 19 19 LYS N N 123.975 0.050 1 158 20 20 GLY H H 8.398 0.002 1 159 20 20 GLY HA2 H 4.202 0.008 2 160 20 20 GLY HA3 H 4.202 0.008 2 161 20 20 GLY C C 170.263 0.020 1 162 20 20 GLY CA C 45.088 0.032 1 163 20 20 GLY N N 109.841 0.038 1 164 21 21 GLU H H 8.443 0.001 1 165 21 21 GLU HA H 5.583 0.008 1 166 21 21 GLU HB2 H 1.926 0.002 2 167 21 21 GLU HB3 H 1.993 0.001 2 168 21 21 GLU HG2 H 2.137 0.003 2 169 21 21 GLU HG3 H 2.137 0.003 2 170 21 21 GLU C C 174.031 0.020 1 171 21 21 GLU CA C 54.837 0.030 1 172 21 21 GLU CB C 33.893 0.114 1 173 21 21 GLU CG C 36.502 0.055 1 174 21 21 GLU N N 119.468 0.025 1 175 22 22 THR H H 8.555 0.004 1 176 22 22 THR HA H 4.715 0.006 1 177 22 22 THR HB H 3.881 0.002 1 178 22 22 THR HG2 H 0.456 0.008 2 179 22 22 THR C C 170.714 0.020 1 180 22 22 THR CA C 60.672 0.012 1 181 22 22 THR CB C 69.861 0.028 1 182 22 22 THR CG2 C 19.445 0.114 1 183 22 22 THR N N 115.829 0.024 1 184 23 23 THR H H 8.102 0.004 1 185 23 23 THR HA H 5.829 0.006 1 186 23 23 THR HB H 4.305 0.005 1 187 23 23 THR HG2 H 1.190 0.006 2 188 23 23 THR C C 172.664 0.020 1 189 23 23 THR CA C 60.050 0.056 1 190 23 23 THR CB C 73.255 0.048 1 191 23 23 THR CG2 C 21.560 0.054 1 192 23 23 THR N N 112.163 0.012 1 193 24 24 THR H H 8.996 0.003 1 194 24 24 THR HA H 4.688 0.005 1 195 24 24 THR HB H 3.886 0.004 1 196 24 24 THR HG2 H 0.512 0.007 2 197 24 24 THR C C 169.766 0.020 1 198 24 24 THR CA C 62.320 0.116 1 199 24 24 THR CB C 70.016 0.029 1 200 24 24 THR CG2 C 19.127 0.116 1 201 24 24 THR N N 115.151 0.043 1 202 25 25 GLU H H 8.081 0.008 1 203 25 25 GLU HA H 5.549 0.020 1 204 25 25 GLU HB2 H 1.832 0.002 2 205 25 25 GLU HB3 H 1.960 0.001 2 206 25 25 GLU HG2 H 2.112 0.002 2 207 25 25 GLU HG3 H 2.271 0.001 2 208 25 25 GLU C C 174.738 0.020 1 209 25 25 GLU CA C 54.937 0.031 1 210 25 25 GLU CB C 31.232 0.117 1 211 25 25 GLU CG C 36.810 0.052 1 212 25 25 GLU N N 124.697 0.079 1 213 26 26 ALA H H 9.193 0.002 1 214 26 26 ALA HA H 4.816 0.012 1 215 26 26 ALA HB H 1.352 0.009 2 216 26 26 ALA C C 175.549 0.020 1 217 26 26 ALA CA C 51.072 0.059 1 218 26 26 ALA CB C 23.767 0.075 1 219 26 26 ALA N N 124.664 0.021 1 220 27 27 VAL H H 8.532 0.013 1 221 27 27 VAL HA H 4.126 0.005 1 222 27 27 VAL HB H 2.056 0.006 1 223 27 27 VAL HG1 H 0.921 0.002 2 224 27 27 VAL HG2 H 0.839 0.004 2 225 27 27 VAL C C 173.041 0.020 1 226 27 27 VAL CA C 63.370 0.033 1 227 27 27 VAL CB C 32.167 0.079 1 228 27 27 VAL CG1 C 20.152 0.064 2 229 27 27 VAL CG2 C 20.808 0.075 2 230 27 27 VAL N N 115.791 0.028 1 231 28 28 ASP H H 7.300 0.003 1 232 28 28 ASP HA H 4.771 0.006 1 233 28 28 ASP HB2 H 3.027 0.006 2 234 28 28 ASP HB3 H 3.027 0.006 2 235 28 28 ASP C C 173.195 0.020 1 236 28 28 ASP CA C 52.664 0.042 1 237 28 28 ASP CB C 42.199 0.039 1 238 28 28 ASP N N 114.845 0.025 1 239 29 29 ALA H H 8.297 0.004 1 240 29 29 ALA HA H 3.379 0.013 1 241 29 29 ALA HB H 1.183 0.007 2 242 29 29 ALA C C 177.723 0.020 1 243 29 29 ALA CA C 54.609 0.044 1 244 29 29 ALA CB C 17.639 0.283 1 245 29 29 ALA N N 121.307 0.040 1 246 30 30 ALA H H 8.048 0.001 1 247 30 30 ALA HA H 3.971 0.007 1 248 30 30 ALA HB H 1.298 0.005 2 249 30 30 ALA C C 179.432 0.020 1 250 30 30 ALA CA C 54.801 0.065 1 251 30 30 ALA CB C 18.120 0.085 1 252 30 30 ALA N N 120.394 0.068 1 253 31 31 THR H H 8.281 0.002 1 254 31 31 THR HA H 3.703 0.004 1 255 31 31 THR HB H 4.011 0.004 1 256 31 31 THR HG2 H 1.226 0.007 2 257 31 31 THR C C 174.728 0.020 1 258 31 31 THR CA C 66.951 0.060 1 259 31 31 THR CB C 67.936 0.093 1 260 31 31 THR CG2 C 21.076 0.125 1 261 31 31 THR N N 116.438 0.042 1 262 32 32 ALA H H 7.085 0.006 1 263 32 32 ALA HA H 3.126 0.004 1 264 32 32 ALA HB H 0.542 0.009 2 265 32 32 ALA C C 175.707 0.020 1 266 32 32 ALA CA C 54.881 0.065 1 267 32 32 ALA CB C 17.702 0.208 1 268 32 32 ALA N N 123.798 0.015 1 269 33 33 GLU H H 8.398 0.004 1 270 33 33 GLU HA H 3.969 0.001 1 271 33 33 GLU HB2 H 1.838 0.002 2 272 33 33 GLU HB3 H 1.963 0.001 2 273 33 33 GLU HG2 H 2.640 0.001 2 274 33 33 GLU HG3 H 2.640 0.001 2 275 33 33 GLU C C 175.885 0.020 1 276 33 33 GLU CA C 59.763 0.020 1 277 33 33 GLU CB C 29.379 0.028 1 278 33 33 GLU N N 116.854 0.040 1 279 34 34 LYS H H 6.952 0.003 1 280 34 34 LYS HA H 3.731 0.004 1 281 34 34 LYS HB2 H 1.834 0.007 2 282 34 34 LYS HB3 H 1.834 0.007 2 283 34 34 LYS HG2 H 1.334 0.005 2 284 34 34 LYS HG3 H 1.550 0.007 2 285 34 34 LYS HD2 H 1.619 0.003 2 286 34 34 LYS HD3 H 1.619 0.003 2 287 34 34 LYS HE2 H 2.892 0.006 2 288 34 34 LYS HE3 H 2.892 0.006 2 289 34 34 LYS C C 178.554 0.020 1 290 34 34 LYS CA C 59.766 0.051 1 291 34 34 LYS CB C 32.439 0.086 1 292 34 34 LYS CG C 25.191 0.090 1 293 34 34 LYS CD C 29.223 0.014 1 294 34 34 LYS CE C 41.940 0.029 1 295 34 34 LYS N N 116.527 0.018 1 296 35 35 VAL H H 7.251 0.003 1 297 35 35 VAL HA H 3.627 0.003 1 298 35 35 VAL HB H 1.783 0.003 1 299 35 35 VAL HG1 H 0.914 0.004 2 300 35 35 VAL HG2 H 0.806 0.008 2 301 35 35 VAL C C 178.351 0.020 1 302 35 35 VAL CA C 66.065 0.020 1 303 35 35 VAL CB C 31.828 0.066 1 304 35 35 VAL CG1 C 21.813 0.068 2 305 35 35 VAL CG2 C 20.482 0.072 2 306 35 35 VAL N N 120.648 0.033 1 307 36 36 PHE H H 8.436 0.002 1 308 36 36 PHE HA H 4.792 0.008 1 309 36 36 PHE HB2 H 2.879 0.009 2 310 36 36 PHE HB3 H 3.369 0.006 2 311 36 36 PHE C C 176.918 0.020 1 312 36 36 PHE CA C 56.662 0.056 1 313 36 36 PHE CB C 37.570 0.056 1 314 36 36 PHE N N 120.666 0.056 1 315 37 37 LYS H H 9.178 0.004 1 316 37 37 LYS HA H 4.158 0.006 1 317 37 37 LYS HB2 H 1.562 0.007 2 318 37 37 LYS HB3 H 1.691 0.043 2 319 37 37 LYS HG2 H 0.523 0.005 2 320 37 37 LYS HG3 H 0.875 0.010 2 321 37 37 LYS HD2 H 1.029 0.004 2 322 37 37 LYS HD3 H 1.113 0.004 2 323 37 37 LYS HE2 H 1.604 0.007 2 324 37 37 LYS HE3 H 1.893 0.005 2 325 37 37 LYS C C 177.947 0.020 1 326 37 37 LYS CA C 59.774 0.054 1 327 37 37 LYS CB C 31.714 0.076 1 328 37 37 LYS CG C 25.834 0.037 1 329 37 37 LYS CD C 28.798 0.036 1 330 37 37 LYS CE C 41.228 0.052 1 331 37 37 LYS N N 122.993 0.047 1 332 38 38 GLN H H 7.439 0.004 1 333 38 38 GLN HA H 4.058 0.008 1 334 38 38 GLN HB2 H 2.228 0.002 2 335 38 38 GLN HB3 H 2.241 0.002 2 336 38 38 GLN HG2 H 2.441 0.007 2 337 38 38 GLN HG3 H 2.441 0.007 2 338 38 38 GLN C C 175.644 0.020 1 339 38 38 GLN CA C 58.808 0.005 1 340 38 38 GLN CB C 28.224 0.033 1 341 38 38 GLN CG C 33.464 0.020 1 342 38 38 GLN N N 119.766 0.086 1 343 39 39 TYR H H 8.192 0.005 1 344 39 39 TYR HA H 4.277 0.003 1 345 39 39 TYR HB2 H 3.321 0.009 2 346 39 39 TYR HB3 H 3.321 0.009 2 347 39 39 TYR C C 177.502 0.020 1 348 39 39 TYR CA C 61.899 0.036 1 349 39 39 TYR CB C 38.617 0.059 1 350 39 39 TYR N N 120.971 0.036 1 351 40 40 ALA H H 9.194 0.004 1 352 40 40 ALA HA H 3.816 0.010 1 353 40 40 ALA HB H 1.846 0.012 2 354 40 40 ALA C C 177.843 0.020 1 355 40 40 ALA CA C 56.305 0.045 1 356 40 40 ALA CB C 17.993 0.042 1 357 40 40 ALA N N 122.786 0.045 1 358 41 41 ASN H H 8.264 0.006 1 359 41 41 ASN HA H 4.456 0.007 1 360 41 41 ASN HB2 H 2.933 0.007 2 361 41 41 ASN HB3 H 2.933 0.007 2 362 41 41 ASN C C 177.786 0.020 1 363 41 41 ASN CA C 56.935 0.042 1 364 41 41 ASN CB C 38.898 0.052 1 365 41 41 ASN N N 117.679 0.045 1 366 42 42 ASP H H 8.874 0.004 1 367 42 42 ASP HA H 4.369 0.004 1 368 42 42 ASP HB2 H 2.569 0.009 2 369 42 42 ASP HB3 H 2.720 0.010 2 370 42 42 ASP C C 175.679 0.020 1 371 42 42 ASP CA C 57.001 0.046 1 372 42 42 ASP CB C 40.096 0.015 1 373 42 42 ASP N N 121.319 0.036 1 374 43 43 ASN H H 7.396 0.003 1 375 43 43 ASN HA H 4.622 0.004 1 376 43 43 ASN HB2 H 2.082 0.011 2 377 43 43 ASN HB3 H 2.666 0.006 2 378 43 43 ASN HD21 H 6.634 0.004 2 379 43 43 ASN HD22 H 6.363 0.005 2 380 43 43 ASN C C 172.556 0.020 1 381 43 43 ASN CA C 53.797 0.046 1 382 43 43 ASN CB C 40.137 0.068 1 383 43 43 ASN N N 115.235 0.021 1 384 43 43 ASN ND2 N 115.238 0.005 1 385 44 44 GLY H H 7.764 0.004 1 386 44 44 GLY HA2 H 3.895 0.006 2 387 44 44 GLY HA3 H 3.895 0.006 2 388 44 44 GLY C C 172.807 0.020 1 389 44 44 GLY CA C 47.017 0.020 1 390 44 44 GLY N N 108.513 0.033 1 391 45 45 VAL H H 8.133 0.001 1 392 45 45 VAL HA H 4.134 0.007 1 393 45 45 VAL HB H 1.778 0.006 1 394 45 45 VAL HG1 H 0.821 0.003 2 395 45 45 VAL HG2 H 0.666 0.006 2 396 45 45 VAL C C 172.386 0.020 1 397 45 45 VAL CA C 62.038 0.092 1 398 45 45 VAL CB C 33.275 0.088 1 399 45 45 VAL CG1 C 21.623 0.078 2 400 45 45 VAL CG2 C 21.463 0.076 2 401 45 45 VAL N N 120.662 0.032 1 402 46 46 ASP H H 8.477 0.004 1 403 46 46 ASP HA H 4.906 0.005 1 404 46 46 ASP HB2 H 2.606 0.022 2 405 46 46 ASP HB3 H 2.708 0.003 2 406 46 46 ASP C C 173.123 0.020 1 407 46 46 ASP CA C 52.562 0.032 1 408 46 46 ASP CB C 43.389 0.075 1 409 46 46 ASP N N 127.566 0.041 1 410 47 47 GLY H H 7.997 0.004 1 411 47 47 GLY HA2 H 3.807 0.005 2 412 47 47 GLY HA3 H 4.176 0.006 2 413 47 47 GLY C C 170.366 0.020 1 414 47 47 GLY CA C 45.468 0.028 1 415 47 47 GLY N N 107.657 0.031 1 416 48 48 GLU H H 8.054 0.007 1 417 48 48 GLU HA H 4.698 0.006 1 418 48 48 GLU HB2 H 1.940 0.004 2 419 48 48 GLU HB3 H 2.044 0.006 2 420 48 48 GLU HG2 H 2.229 0.001 2 421 48 48 GLU HG3 H 2.328 0.006 2 422 48 48 GLU C C 175.386 0.020 1 423 48 48 GLU CA C 55.647 0.094 1 424 48 48 GLU CB C 31.660 0.067 1 425 48 48 GLU CG C 36.504 0.063 1 426 48 48 GLU N N 120.550 0.042 1 427 49 49 TRP H H 9.322 0.002 1 428 49 49 TRP HA H 5.344 0.007 1 429 49 49 TRP HB2 H 3.162 0.006 2 430 49 49 TRP HB3 H 3.350 0.009 2 431 49 49 TRP HE1 H 10.494 0.001 1 432 49 49 TRP C C 175.601 0.020 1 433 49 49 TRP CA C 57.893 0.070 1 434 49 49 TRP CB C 30.403 0.023 1 435 49 49 TRP N N 128.086 0.034 1 436 49 49 TRP NE1 N 130.679 0.010 1 437 50 50 THR H H 9.213 0.004 1 438 50 50 THR HA H 4.818 0.007 1 439 50 50 THR HB H 4.225 0.004 1 440 50 50 THR HG2 H 1.198 0.007 2 441 50 50 THR C C 171.184 0.020 1 442 50 50 THR CA C 60.673 0.102 1 443 50 50 THR CB C 72.280 0.030 1 444 50 50 THR CG2 C 23.431 1.220 1 445 50 50 THR N N 114.959 0.032 1 446 51 51 TYR H H 8.600 0.002 1 447 51 51 TYR HA H 5.001 0.007 1 448 51 51 TYR HB2 H 2.519 0.008 2 449 51 51 TYR HB3 H 2.873 0.008 2 450 51 51 TYR C C 171.805 0.020 1 451 51 51 TYR CA C 56.959 0.041 1 452 51 51 TYR CB C 41.561 0.067 1 453 51 51 TYR N N 121.151 0.035 1 454 52 52 ASP H H 7.515 0.009 1 455 52 52 ASP HA H 4.592 0.005 1 456 52 52 ASP HB2 H 2.268 0.006 2 457 52 52 ASP HB3 H 2.580 0.009 2 458 52 52 ASP C C 173.100 0.020 1 459 52 52 ASP CA C 51.882 0.061 1 460 52 52 ASP CB C 43.193 0.082 1 461 52 52 ASP N N 128.352 0.036 1 462 53 53 ASP H H 8.541 0.006 1 463 53 53 ASP HA H 4.089 0.007 1 464 53 53 ASP HB2 H 2.531 0.005 2 465 53 53 ASP HB3 H 2.792 0.007 2 466 53 53 ASP C C 176.573 0.020 1 467 53 53 ASP CA C 56.320 0.052 1 468 53 53 ASP CB C 42.010 0.028 1 469 53 53 ASP N N 124.900 0.065 1 470 54 54 ALA H H 8.302 0.005 1 471 54 54 ALA HA H 4.095 0.004 1 472 54 54 ALA HB H 1.493 0.006 2 473 54 54 ALA C C 178.314 0.020 1 474 54 54 ALA CA C 55.221 0.067 1 475 54 54 ALA CB C 18.315 0.173 1 476 54 54 ALA N N 120.183 0.057 1 477 55 55 THR H H 6.996 0.002 1 478 55 55 THR HA H 4.376 0.006 1 479 55 55 THR HB H 4.389 0.001 1 480 55 55 THR HG2 H 1.073 0.005 2 481 55 55 THR C C 173.694 0.020 1 482 55 55 THR CA C 60.519 0.068 1 483 55 55 THR CB C 70.307 0.064 1 484 55 55 THR CG2 C 21.108 0.144 1 485 55 55 THR N N 103.467 0.030 1 486 56 56 LYS H H 7.836 0.004 1 487 56 56 LYS HA H 4.117 0.006 1 488 56 56 LYS HB2 H 1.968 0.007 2 489 56 56 LYS HB3 H 1.968 0.007 2 490 56 56 LYS HG2 H 1.230 0.004 2 491 56 56 LYS HG3 H 1.230 0.004 2 492 56 56 LYS HD2 H 1.490 0.002 2 493 56 56 LYS HD3 H 1.490 0.002 2 494 56 56 LYS HE2 H 2.638 0.002 2 495 56 56 LYS HE3 H 2.638 0.002 2 496 56 56 LYS C C 173.350 0.020 1 497 56 56 LYS CA C 57.348 0.020 1 498 56 56 LYS CB C 30.226 0.044 1 499 56 56 LYS CG C 28.691 0.013 1 500 56 56 LYS N N 123.445 0.029 1 501 57 57 THR H H 7.325 0.002 1 502 57 57 THR HA H 5.493 0.007 1 503 57 57 THR HB H 3.750 0.004 1 504 57 57 THR HG2 H 0.957 0.010 2 505 57 57 THR C C 173.546 0.020 1 506 57 57 THR CA C 62.226 0.072 1 507 57 57 THR CB C 72.007 0.040 1 508 57 57 THR CG2 C 20.171 0.117 1 509 57 57 THR N N 110.921 0.024 1 510 58 58 PHE H H 10.293 0.002 1 511 58 58 PHE HA H 5.639 0.006 1 512 58 58 PHE HB2 H 3.190 0.005 2 513 58 58 PHE HB3 H 3.281 0.002 2 514 58 58 PHE C C 172.854 0.020 1 515 58 58 PHE CA C 57.354 0.054 1 516 58 58 PHE CB C 42.391 0.048 1 517 58 58 PHE N N 130.982 0.027 1 518 59 59 THR H H 9.164 0.002 1 519 59 59 THR HA H 5.204 0.007 1 520 59 59 THR HB H 3.830 0.005 1 521 59 59 THR HG2 H 0.988 0.011 2 522 59 59 THR C C 171.390 0.020 1 523 59 59 THR CA C 61.627 0.101 1 524 59 59 THR CB C 70.776 0.006 1 525 59 59 THR CG2 C 25.781 9.674 1 526 59 59 THR N N 118.274 0.017 1 527 60 60 VAL H H 8.071 0.002 1 528 60 60 VAL HA H 4.492 0.007 1 529 60 60 VAL HB H 0.096 0.007 1 530 60 60 VAL HG1 H 0.297 0.012 2 531 60 60 VAL HG2 H -0.472 0.014 2 532 60 60 VAL C C 172.394 0.020 1 533 60 60 VAL CA C 58.490 0.062 1 534 60 60 VAL CB C 32.646 0.073 1 535 60 60 VAL CG1 C 19.981 0.069 2 536 60 60 VAL CG2 C 20.438 0.087 2 537 60 60 VAL N N 123.858 0.041 1 538 61 61 THR H H 8.383 0.003 1 539 61 61 THR HA H 4.699 0.007 1 540 61 61 THR HB H 3.882 0.006 1 541 61 61 THR HG2 H 1.153 0.008 2 542 61 61 THR C C 172.998 0.020 1 543 61 61 THR CA C 60.905 0.093 1 544 61 61 THR CB C 70.379 0.068 1 545 61 61 THR CG2 C 21.366 0.057 1 546 61 61 THR N N 123.159 0.068 1 547 62 62 GLU H H 8.230 0.001 1 548 62 62 GLU HA H 4.472 0.009 1 549 62 62 GLU HB2 H 2.024 0.010 2 550 62 62 GLU HB3 H 2.150 0.006 2 551 62 62 GLU HG2 H 2.382 0.006 2 552 62 62 GLU HG3 H 2.382 0.006 2 553 62 62 GLU C C 174.785 0.020 1 554 62 62 GLU CA C 56.633 0.001 1 555 62 62 GLU CB C 31.709 0.091 1 556 62 62 GLU CG C 36.657 0.067 1 557 62 62 GLU N N 128.077 0.035 1 558 63 63 GLY H H 8.714 0.004 1 559 63 63 GLY HA2 H 3.941 0.006 2 560 63 63 GLY HA3 H 4.065 0.003 2 561 63 63 GLY C C 172.178 0.020 1 562 63 63 GLY CA C 45.372 0.058 1 563 63 63 GLY N N 112.256 0.036 1 564 64 64 SER H H 8.262 0.003 1 565 64 64 SER HA H 4.375 0.004 1 566 64 64 SER HB2 H 3.651 0.006 2 567 64 64 SER HB3 H 3.846 0.002 2 568 64 64 SER C C 173.817 0.020 1 569 64 64 SER CA C 58.172 0.084 1 570 64 64 SER CB C 63.953 0.084 1 571 64 64 SER N N 115.086 0.037 1 572 65 65 GLN H H 8.592 0.002 1 573 65 65 GLN HA H 4.048 0.003 1 574 65 65 GLN HB2 H 1.429 0.003 2 575 65 65 GLN HB3 H 1.565 0.004 2 576 65 65 GLN HG2 H 1.568 0.007 2 577 65 65 GLN HG3 H 1.568 0.007 2 578 65 65 GLN C C 174.048 0.020 1 579 65 65 GLN CA C 56.856 0.048 1 580 65 65 GLN CB C 28.906 0.026 1 581 65 65 GLN CG C 32.930 0.063 1 582 65 65 GLN N N 123.613 0.027 1 583 66 66 TRP H H 8.094 0.002 1 584 66 66 TRP HA H 5.167 0.007 1 585 66 66 TRP HB2 H 3.082 0.006 2 586 66 66 TRP HB3 H 3.486 0.009 2 587 66 66 TRP HD1 H 6.986 0.004 1 588 66 66 TRP HE1 H 10.002 0.002 1 589 66 66 TRP HE3 H 7.478 0.002 1 590 66 66 TRP C C 174.459 0.020 1 591 66 66 TRP CA C 55.101 0.031 1 592 66 66 TRP CB C 29.368 0.044 1 593 66 66 TRP N N 116.822 0.046 1 594 67 67 GLN H H 7.959 0.004 1 595 67 67 GLN HA H 4.095 0.009 1 596 67 67 GLN HB2 H 2.197 0.005 2 597 67 67 GLN HB3 H 2.275 0.002 2 598 67 67 GLN HG2 H 2.445 0.007 2 599 67 67 GLN HG3 H 2.445 0.007 2 600 67 67 GLN C C 173.593 0.020 1 601 67 67 GLN CA C 60.981 0.053 1 602 67 67 GLN CB C 26.058 0.024 1 603 67 67 GLN CG C 33.748 0.049 1 604 67 67 GLN N N 118.769 0.083 1 605 68 68 PRO HA H 4.361 0.005 1 606 68 68 PRO HB2 H 1.822 0.008 2 607 68 68 PRO HB3 H 2.364 0.004 2 608 68 68 PRO HG2 H 1.993 0.005 2 609 68 68 PRO HG3 H 2.189 0.005 2 610 68 68 PRO HD2 H 3.809 0.003 2 611 68 68 PRO HD3 H 3.869 0.010 2 612 68 68 PRO C C 178.571 0.020 1 613 68 68 PRO CA C 66.205 0.032 1 614 68 68 PRO CB C 30.859 0.039 1 615 68 68 PRO CG C 28.555 0.035 1 616 68 68 PRO CD C 50.231 0.044 1 617 69 69 GLN H H 8.320 0.002 1 618 69 69 GLN HA H 4.071 0.005 1 619 69 69 GLN HB2 H 1.769 0.008 2 620 69 69 GLN HB3 H 2.427 0.011 2 621 69 69 GLN HG2 H 2.465 0.005 2 622 69 69 GLN HG3 H 2.913 0.092 2 623 69 69 GLN C C 176.226 0.020 1 624 69 69 GLN CA C 60.724 0.036 1 625 69 69 GLN CB C 28.374 0.032 1 626 69 69 GLN CG C 34.782 0.062 1 627 69 69 GLN N N 118.962 0.043 1 628 70 70 LEU H H 8.779 0.004 1 629 70 70 LEU HA H 3.923 0.007 1 630 70 70 LEU HB2 H 1.513 0.008 2 631 70 70 LEU HB3 H 1.879 0.009 2 632 70 70 LEU HG H 1.477 0.006 1 633 70 70 LEU HD1 H 0.858 0.007 2 634 70 70 LEU HD2 H 0.944 0.006 2 635 70 70 LEU C C 177.393 0.020 1 636 70 70 LEU CA C 58.160 0.062 1 637 70 70 LEU CB C 41.836 0.028 1 638 70 70 LEU CG C 27.375 0.039 1 639 70 70 LEU CD1 C 25.468 0.091 2 640 70 70 LEU CD2 C 24.935 0.053 2 641 70 70 LEU N N 121.429 0.053 1 642 71 71 GLN H H 8.082 0.002 1 643 71 71 GLN HA H 3.813 0.003 1 644 71 71 GLN HB2 H 2.168 0.001 2 645 71 71 GLN HB3 H 2.232 0.004 2 646 71 71 GLN HG2 H 2.441 0.010 2 647 71 71 GLN HG3 H 2.441 0.010 2 648 71 71 GLN C C 176.180 0.020 1 649 71 71 GLN CA C 58.628 0.046 1 650 71 71 GLN CB C 27.897 0.064 1 651 71 71 GLN CG C 33.646 0.083 1 652 71 71 GLN N N 117.381 0.020 1 653 72 72 GLN H H 7.620 0.003 1 654 72 72 GLN HA H 4.141 0.012 1 655 72 72 GLN HB2 H 2.104 0.005 2 656 72 72 GLN HB3 H 2.358 0.008 2 657 72 72 GLN HG2 H 2.394 0.008 2 658 72 72 GLN HG3 H 2.570 0.010 2 659 72 72 GLN C C 177.577 0.020 1 660 72 72 GLN CA C 59.557 0.033 1 661 72 72 GLN CB C 28.579 0.043 1 662 72 72 GLN CG C 34.705 0.060 1 663 72 72 GLN N N 117.955 0.028 1 664 73 73 LEU H H 7.950 0.002 1 665 73 73 LEU HA H 4.103 0.005 1 666 73 73 LEU HB2 H 1.388 0.007 2 667 73 73 LEU HB3 H 2.046 0.007 2 668 73 73 LEU HG H 1.798 0.010 1 669 73 73 LEU HD1 H 0.793 0.011 2 670 73 73 LEU HD2 H 0.793 0.011 2 671 73 73 LEU C C 178.316 0.020 1 672 73 73 LEU CA C 58.620 0.092 1 673 73 73 LEU CB C 40.423 0.071 1 674 73 73 LEU CG C 27.682 0.061 1 675 73 73 LEU CD1 C 26.242 0.047 2 676 73 73 LEU CD2 C 26.242 0.047 2 677 73 73 LEU N N 120.200 0.021 1 678 74 74 ARG H H 8.542 0.004 1 679 74 74 ARG HA H 4.394 0.004 1 680 74 74 ARG HB2 H 1.878 0.002 2 681 74 74 ARG HB3 H 1.973 0.003 2 682 74 74 ARG HG2 H 1.724 0.004 2 683 74 74 ARG HG3 H 1.899 0.007 2 684 74 74 ARG HD2 H 3.097 0.010 2 685 74 74 ARG HD3 H 3.187 0.002 2 686 74 74 ARG C C 180.503 0.020 1 687 74 74 ARG CA C 59.421 0.075 1 688 74 74 ARG CB C 30.391 0.018 1 689 74 74 ARG CG C 27.280 0.059 1 690 74 74 ARG CD C 44.327 0.038 1 691 74 74 ARG N N 121.449 0.028 1 692 75 75 ASP H H 8.527 0.005 1 693 75 75 ASP HA H 4.444 0.004 1 694 75 75 ASP HB2 H 2.738 0.005 2 695 75 75 ASP HB3 H 2.903 0.007 2 696 75 75 ASP C C 176.569 0.020 1 697 75 75 ASP CA C 57.005 0.034 1 698 75 75 ASP CB C 40.086 0.051 1 699 75 75 ASP N N 121.513 0.045 1 700 76 76 MET H H 7.674 0.004 1 701 76 76 MET HA H 4.461 0.007 1 702 76 76 MET HB2 H 2.313 0.003 2 703 76 76 MET HB3 H 2.385 0.003 2 704 76 76 MET HG2 H 2.892 0.007 2 705 76 76 MET HG3 H 2.709 0.004 2 706 76 76 MET C C 174.557 0.020 1 707 76 76 MET CA C 56.409 0.045 1 708 76 76 MET CB C 32.773 0.184 1 709 76 76 MET CG C 32.573 0.073 1 710 76 76 MET N N 118.002 0.023 1 711 77 77 GLY H H 8.007 0.005 1 712 77 77 GLY HA2 H 3.697 0.009 2 713 77 77 GLY HA3 H 4.382 0.004 2 714 77 77 GLY C C 172.640 0.020 1 715 77 77 GLY CA C 45.059 0.024 1 716 77 77 GLY N N 106.615 0.052 1 717 78 78 ILE H H 7.897 0.002 1 718 78 78 ILE HA H 4.048 0.006 1 719 78 78 ILE HB H 1.748 0.008 1 720 78 78 ILE HG12 H 1.299 0.009 2 721 78 78 ILE HG13 H 1.299 0.009 2 722 78 78 ILE HG2 H 0.822 0.009 2 723 78 78 ILE HD1 H 0.778 0.007 2 724 78 78 ILE C C 174.968 0.020 1 725 78 78 ILE CA C 60.793 0.052 1 726 78 78 ILE CB C 35.737 0.128 1 727 78 78 ILE CG1 C 27.495 0.040 1 728 78 78 ILE CG2 C 18.153 0.073 1 729 78 78 ILE CD1 C 12.046 0.059 1 730 78 78 ILE N N 122.607 0.034 1 731 79 79 GLN H H 8.553 0.005 1 732 79 79 GLN HA H 4.441 0.007 1 733 79 79 GLN HB2 H 1.874 0.005 2 734 79 79 GLN HB3 H 2.258 0.005 2 735 79 79 GLN HG2 H 2.269 0.004 2 736 79 79 GLN HG3 H 2.358 0.002 2 737 79 79 GLN C C 173.714 0.020 1 738 79 79 GLN CA C 55.915 0.063 1 739 79 79 GLN CB C 29.578 0.023 1 740 79 79 GLN CG C 33.895 0.065 1 741 79 79 GLN N N 126.717 0.032 1 742 80 80 ASP H H 7.180 0.003 1 743 80 80 ASP HA H 4.727 0.007 1 744 80 80 ASP HB2 H 2.523 0.006 2 745 80 80 ASP HB3 H 2.875 0.009 2 746 80 80 ASP C C 173.426 0.020 1 747 80 80 ASP CA C 52.689 0.066 1 748 80 80 ASP CB C 40.572 0.043 1 749 80 80 ASP N N 118.811 0.025 1 750 81 81 ASP H H 8.484 0.004 1 751 81 81 ASP HA H 4.227 0.007 1 752 81 81 ASP HB2 H 2.690 0.009 2 753 81 81 ASP HB3 H 2.690 0.009 2 754 81 81 ASP C C 176.279 0.020 1 755 81 81 ASP CA C 57.060 0.050 1 756 81 81 ASP CB C 40.733 0.037 1 757 81 81 ASP N N 125.380 0.075 1 758 82 82 GLU H H 8.195 0.003 1 759 82 82 GLU HA H 4.003 0.006 1 760 82 82 GLU HB2 H 2.087 0.006 2 761 82 82 GLU HB3 H 2.087 0.006 2 762 82 82 GLU HG2 H 2.250 0.010 2 763 82 82 GLU HG3 H 2.250 0.010 2 764 82 82 GLU C C 177.563 0.020 1 765 82 82 GLU CA C 59.796 0.051 1 766 82 82 GLU CB C 29.238 0.063 1 767 82 82 GLU CG C 36.550 0.109 1 768 82 82 GLU N N 118.879 0.027 1 769 83 83 LEU H H 7.315 0.003 1 770 83 83 LEU HA H 3.980 0.007 1 771 83 83 LEU HB2 H 1.534 0.010 2 772 83 83 LEU HB3 H 1.797 0.011 2 773 83 83 LEU HG H 1.445 0.007 1 774 83 83 LEU HD1 H 0.903 0.011 2 775 83 83 LEU HD2 H 0.903 0.011 2 776 83 83 LEU C C 177.518 0.020 1 777 83 83 LEU CA C 57.686 0.070 1 778 83 83 LEU CB C 41.694 0.069 1 779 83 83 LEU CG C 27.240 0.127 1 780 83 83 LEU CD1 C 23.486 0.098 2 781 83 83 LEU CD2 C 23.486 0.098 2 782 83 83 LEU N N 122.192 0.034 1 783 84 84 SER H H 8.287 0.002 1 784 84 84 SER HA H 3.784 0.003 1 785 84 84 SER HB2 H 3.492 0.005 2 786 84 84 SER HB3 H 3.887 0.009 2 787 84 84 SER C C 174.426 0.020 1 788 84 84 SER CA C 62.594 0.047 1 789 84 84 SER CB C 63.158 0.037 1 790 84 84 SER N N 116.554 0.056 1 791 85 85 LEU H H 8.433 0.003 1 792 85 85 LEU HA H 3.923 0.005 1 793 85 85 LEU HB2 H 1.595 0.008 2 794 85 85 LEU HB3 H 1.831 0.004 2 795 85 85 LEU HG H 1.734 0.002 1 796 85 85 LEU HD1 H 0.953 0.007 2 797 85 85 LEU HD2 H 0.982 0.002 2 798 85 85 LEU C C 177.894 0.020 1 799 85 85 LEU CA C 58.352 0.027 1 800 85 85 LEU CB C 41.796 0.063 1 801 85 85 LEU CG C 27.432 0.018 1 802 85 85 LEU CD1 C 24.508 0.045 2 803 85 85 LEU CD2 C 24.387 0.082 2 804 85 85 LEU N N 120.511 0.044 1 805 86 86 ARG H H 7.800 0.002 1 806 86 86 ARG HA H 4.023 0.006 1 807 86 86 ARG HB2 H 1.843 0.009 2 808 86 86 ARG HB3 H 1.980 0.009 2 809 86 86 ARG HG2 H 1.602 0.005 2 810 86 86 ARG HG3 H 1.870 0.008 2 811 86 86 ARG HD2 H 3.211 0.007 2 812 86 86 ARG HD3 H 3.211 0.007 2 813 86 86 ARG C C 178.175 0.020 1 814 86 86 ARG CA C 59.777 0.045 1 815 86 86 ARG CB C 30.288 0.052 1 816 86 86 ARG CG C 28.072 0.048 1 817 86 86 ARG CD C 43.671 0.056 1 818 86 86 ARG N N 119.380 0.024 1 819 87 87 ALA H H 8.247 0.002 1 820 87 87 ALA HA H 4.016 0.004 1 821 87 87 ALA HB H 1.437 0.008 2 822 87 87 ALA C C 177.562 0.020 1 823 87 87 ALA CA C 55.244 0.086 1 824 87 87 ALA CB C 18.723 0.082 1 825 87 87 ALA N N 122.906 0.047 1 826 88 88 LEU H H 8.404 0.004 1 827 88 88 LEU HA H 3.539 0.007 1 828 88 88 LEU HB2 H 1.573 0.003 2 829 88 88 LEU HB3 H 0.321 0.007 2 830 88 88 LEU HG H 0.678 0.008 1 831 88 88 LEU HD1 H 0.340 0.011 2 832 88 88 LEU HD2 H 0.340 0.011 2 833 88 88 LEU C C 177.440 0.020 1 834 88 88 LEU CA C 57.254 0.060 1 835 88 88 LEU CB C 41.725 0.061 1 836 88 88 LEU CG C 26.069 0.049 1 837 88 88 LEU CD1 C 23.296 0.065 2 838 88 88 LEU CD2 C 23.296 0.065 2 839 88 88 LEU N N 118.169 0.096 1 840 89 89 GLN H H 8.153 0.002 1 841 89 89 GLN HA H 3.911 0.004 1 842 89 89 GLN HB2 H 2.071 0.006 2 843 89 89 GLN HB3 H 2.305 0.008 2 844 89 89 GLN HG2 H 2.480 0.009 2 845 89 89 GLN HG3 H 2.480 0.009 2 846 89 89 GLN C C 177.671 0.020 1 847 89 89 GLN CA C 58.754 0.028 1 848 89 89 GLN CB C 28.056 0.026 1 849 89 89 GLN CG C 33.690 0.080 1 850 89 89 GLN N N 118.135 0.034 1 851 90 90 ALA H H 7.682 0.002 1 852 90 90 ALA HA H 4.191 0.005 1 853 90 90 ALA HB H 1.492 0.009 2 854 90 90 ALA C C 177.941 0.020 1 855 90 90 ALA CA C 54.420 0.063 1 856 90 90 ALA CB C 18.460 0.140 1 857 90 90 ALA N N 120.568 0.023 1 858 91 91 THR H H 7.559 0.003 1 859 91 91 THR HA H 4.511 0.003 1 860 91 91 THR HB H 4.584 0.003 1 861 91 91 THR HG2 H 1.006 0.011 2 862 91 91 THR C C 174.714 0.020 1 863 91 91 THR CA C 60.493 0.127 1 864 91 91 THR CB C 69.756 0.046 1 865 91 91 THR CG2 C 21.168 0.145 1 866 91 91 THR N N 105.397 0.022 1 867 92 92 GLY H H 7.497 0.003 1 868 92 92 GLY HA2 H 3.883 0.006 2 869 92 92 GLY HA3 H 3.883 0.006 2 870 92 92 GLY C C 174.125 0.020 1 871 92 92 GLY CA C 47.125 0.072 1 872 92 92 GLY N N 112.061 0.038 1 873 93 93 GLY H H 8.413 0.003 1 874 93 93 GLY HA2 H 2.389 0.007 2 875 93 93 GLY HA3 H 3.617 0.009 2 876 93 93 GLY C C 170.527 0.020 1 877 93 93 GLY CA C 45.126 0.027 1 878 93 93 GLY N N 105.654 0.026 1 879 94 94 ASP H H 6.749 0.003 1 880 94 94 ASP HA H 4.550 0.007 1 881 94 94 ASP HB2 H 2.558 0.007 2 882 94 94 ASP HB3 H 2.812 0.008 2 883 94 94 ASP C C 175.085 0.020 1 884 94 94 ASP CA C 53.399 0.055 1 885 94 94 ASP CB C 41.885 0.068 1 886 94 94 ASP N N 120.024 0.039 1 887 95 95 ILE H H 8.525 0.002 1 888 95 95 ILE HA H 3.462 0.008 1 889 95 95 ILE HB H 1.828 0.005 1 890 95 95 ILE HG12 H 1.203 0.010 2 891 95 95 ILE HG13 H 1.584 0.007 2 892 95 95 ILE HG2 H 0.873 0.005 2 893 95 95 ILE HD1 H 0.845 0.008 2 894 95 95 ILE C C 174.836 0.020 1 895 95 95 ILE CA C 64.722 0.033 1 896 95 95 ILE CB C 37.979 0.061 1 897 95 95 ILE CG1 C 28.690 0.030 1 898 95 95 ILE CG2 C 17.238 0.158 1 899 95 95 ILE CD1 C 13.387 0.050 1 900 95 95 ILE N N 128.692 0.023 1 901 96 96 GLN H H 7.996 0.002 1 902 96 96 GLN HA H 3.934 0.008 1 903 96 96 GLN HB2 H 2.143 0.010 2 904 96 96 GLN HB3 H 2.143 0.010 2 905 96 96 GLN HG2 H 2.413 0.005 2 906 96 96 GLN HG3 H 2.413 0.005 2 907 96 96 GLN C C 177.397 0.020 1 908 96 96 GLN CA C 59.229 0.039 1 909 96 96 GLN CB C 27.815 0.039 1 910 96 96 GLN CG C 33.924 0.001 1 911 96 96 GLN N N 119.414 0.050 1 912 97 97 ALA H H 8.082 0.004 1 913 97 97 ALA HA H 4.142 0.006 1 914 97 97 ALA HB H 1.391 0.008 2 915 97 97 ALA C C 179.299 0.020 1 916 97 97 ALA CA C 54.259 0.066 1 917 97 97 ALA CB C 18.256 0.114 1 918 97 97 ALA N N 121.597 0.037 1 919 98 98 ALA H H 8.489 0.003 1 920 98 98 ALA HA H 3.791 0.010 1 921 98 98 ALA HB H 1.220 0.005 2 922 98 98 ALA C C 177.663 0.020 1 923 98 98 ALA CA C 55.306 0.050 1 924 98 98 ALA CB C 17.294 0.144 1 925 98 98 ALA N N 122.766 0.060 1 926 99 99 LEU H H 8.344 0.004 1 927 99 99 LEU HA H 3.720 0.005 1 928 99 99 LEU HB2 H 1.455 0.009 2 929 99 99 LEU HB3 H 1.862 0.007 2 930 99 99 LEU HG H 1.667 0.007 1 931 99 99 LEU HD1 H 0.809 0.009 2 932 99 99 LEU HD2 H 0.809 0.009 2 933 99 99 LEU C C 176.971 0.020 1 934 99 99 LEU CA C 58.216 0.069 1 935 99 99 LEU CB C 41.760 0.051 1 936 99 99 LEU CG C 27.002 0.056 1 937 99 99 LEU CD1 C 24.071 0.039 2 938 99 99 LEU CD2 C 24.071 0.039 2 939 99 99 LEU N N 118.679 0.066 1 940 100 100 GLU H H 7.416 0.002 1 941 100 100 GLU HA H 4.011 0.006 1 942 100 100 GLU HB2 H 2.075 0.007 2 943 100 100 GLU HB3 H 2.075 0.007 2 944 100 100 GLU HG2 H 2.374 0.005 2 945 100 100 GLU HG3 H 2.374 0.005 2 946 100 100 GLU C C 177.943 0.020 1 947 100 100 GLU CA C 59.529 0.107 1 948 100 100 GLU CB C 29.338 0.064 1 949 100 100 GLU CG C 36.681 0.037 1 950 100 100 GLU N N 116.519 0.043 1 951 101 101 LEU H H 7.434 0.002 1 952 101 101 LEU HA H 4.121 0.009 1 953 101 101 LEU HB2 H 1.570 0.006 2 954 101 101 LEU HB3 H 1.863 0.010 2 955 101 101 LEU HG H 1.656 0.002 1 956 101 101 LEU HD1 H 0.856 0.004 2 957 101 101 LEU HD2 H 0.811 0.008 2 958 101 101 LEU C C 178.295 0.020 1 959 101 101 LEU CA C 57.595 0.073 1 960 101 101 LEU CB C 42.329 0.050 1 961 101 101 LEU CG C 26.960 0.065 1 962 101 101 LEU CD1 C 25.606 0.026 2 963 101 101 LEU CD2 C 23.895 0.177 2 964 101 101 LEU N N 119.121 0.057 1 965 102 102 ILE H H 8.277 0.004 1 966 102 102 ILE HA H 3.443 0.006 1 967 102 102 ILE HB H 1.598 0.009 1 968 102 102 ILE HG12 H 0.664 0.006 2 969 102 102 ILE HG13 H 1.630 0.006 2 970 102 102 ILE HG2 H 0.683 0.004 2 971 102 102 ILE HD1 H 0.519 0.010 2 972 102 102 ILE C C 177.391 0.020 1 973 102 102 ILE CA C 65.556 0.062 1 974 102 102 ILE CB C 38.585 0.096 1 975 102 102 ILE CG1 C 29.604 0.071 1 976 102 102 ILE CG2 C 14.655 0.078 1 977 102 102 ILE CD1 C 16.532 0.081 1 978 102 102 ILE N N 121.171 0.048 1 979 103 103 PHE H H 8.370 0.004 1 980 103 103 PHE HA H 4.614 0.008 1 981 103 103 PHE HB2 H 3.010 0.009 2 982 103 103 PHE HB3 H 3.292 0.005 2 983 103 103 PHE C C 175.583 0.020 1 984 103 103 PHE CA C 58.476 0.057 1 985 103 103 PHE CB C 37.969 0.063 1 986 103 103 PHE N N 118.123 0.036 1 987 104 104 ALA H H 7.676 0.002 1 988 104 104 ALA HA H 4.373 0.006 1 989 104 104 ALA HB H 1.531 0.009 2 990 104 104 ALA C C 177.183 0.020 1 991 104 104 ALA CA C 53.381 0.060 1 992 104 104 ALA CB C 18.787 0.073 1 993 104 104 ALA N N 122.038 0.031 1 994 105 105 GLY H H 8.044 0.004 1 995 105 105 GLY HA2 H 3.949 0.002 2 996 105 105 GLY HA3 H 4.064 0.007 2 997 105 105 GLY C C 173.309 0.020 1 998 105 105 GLY CA C 45.536 0.036 1 999 105 105 GLY N N 106.739 0.052 1 1000 106 106 GLY H H 8.124 0.001 1 1001 106 106 GLY HA2 H 3.922 0.012 2 1002 106 106 GLY HA3 H 3.949 0.008 2 1003 106 106 GLY C C 171.431 0.020 1 1004 106 106 GLY CA C 44.822 0.058 1 1005 106 106 GLY N N 108.112 0.028 1 1006 107 107 ALA H H 8.120 0.002 1 1007 107 107 ALA HA H 4.534 0.003 1 1008 107 107 ALA HB H 1.286 0.006 2 1009 107 107 ALA C C 172.921 0.020 1 1010 107 107 ALA CA C 50.245 0.018 1 1011 107 107 ALA CB C 18.230 0.067 1 1012 107 107 ALA N N 124.725 0.027 1 1013 108 108 PRO HA H 4.196 0.002 1 1014 108 108 PRO HB2 H 1.871 0.007 2 1015 108 108 PRO HB3 H 2.153 0.006 2 1016 108 108 PRO HG2 H 1.913 0.003 2 1017 108 108 PRO HG3 H 1.913 0.003 2 1018 108 108 PRO HD2 H 3.521 0.003 2 1019 108 108 PRO HD3 H 3.627 0.001 2 1020 108 108 PRO CA C 64.932 0.107 1 1021 108 108 PRO CB C 32.006 0.005 1 1022 108 108 PRO CG C 27.083 0.002 1 1023 108 108 PRO CD C 50.160 0.052 1 stop_ save_