data_16398 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N Chemical Shift Assignment for the Psb27 Protein of Synechocystis PCC 6803 ; _BMRB_accession_number 16398 _BMRB_flat_file_name bmr16398.str _Entry_type original _Submission_date 2009-07-08 _Accession_date 2009-07-08 _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 Cormann Kai . . 2 Nowaczyk Marc . . 3 Ikeuchi Masahiko . . 4 Roegner Matthias . . 5 Stoll Raphael . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 522 "13C chemical shifts" 379 "15N chemical shifts" 121 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-11-25 update BMRB 'complete entry citation' 2009-11-16 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Sequence-specific (1)H, (13)C, and (15)N backbone assignment of Psb27 from Synechocystis PCC 6803.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19789994 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cormann Kai U. . 2 Ikeuchi Masahiko . . 3 Rogner Matthias . . 4 Nowaczyk Marc M. . 5 Stoll Raphael . . stop_ _Journal_abbreviation 'Biomol NMR Assign' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 3 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 247 _Page_last 249 _Year 2009 _Details . loop_ _Keyword 'NMR resonance assignment' 'Photosystem II' Psb27 'Synechocystis PCC 6803' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Psb27 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Psb27 $Psb27 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_Psb27 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Psb27 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 110 _Mol_residue_sequence ; CDSGTGLTGNYSQDTLTVIA TLREAIDLPQDAPNRQEVQD TARGQINDYISRYRRKGDAG GLKSFTTMQTALNSLAGYYT SYGARPIPEKLKKRLQLEFT QAERSIERGV ; loop_ _Residue_seq_code _Residue_label 1 CYS 2 ASP 3 SER 4 GLY 5 THR 6 GLY 7 LEU 8 THR 9 GLY 10 ASN 11 TYR 12 SER 13 GLN 14 ASP 15 THR 16 LEU 17 THR 18 VAL 19 ILE 20 ALA 21 THR 22 LEU 23 ARG 24 GLU 25 ALA 26 ILE 27 ASP 28 LEU 29 PRO 30 GLN 31 ASP 32 ALA 33 PRO 34 ASN 35 ARG 36 GLN 37 GLU 38 VAL 39 GLN 40 ASP 41 THR 42 ALA 43 ARG 44 GLY 45 GLN 46 ILE 47 ASN 48 ASP 49 TYR 50 ILE 51 SER 52 ARG 53 TYR 54 ARG 55 ARG 56 LYS 57 GLY 58 ASP 59 ALA 60 GLY 61 GLY 62 LEU 63 LYS 64 SER 65 PHE 66 THR 67 THR 68 MET 69 GLN 70 THR 71 ALA 72 LEU 73 ASN 74 SER 75 LEU 76 ALA 77 GLY 78 TYR 79 TYR 80 THR 81 SER 82 TYR 83 GLY 84 ALA 85 ARG 86 PRO 87 ILE 88 PRO 89 GLU 90 LYS 91 LEU 92 LYS 93 LYS 94 ARG 95 LEU 96 GLN 97 LEU 98 GLU 99 PHE 100 THR 101 GLN 102 ALA 103 GLU 104 ARG 105 SER 106 ILE 107 GLU 108 ARG 109 GLY 110 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-28 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 2KMF "Solution Structure Of Psb27 From Cyanobacterial Photosystem Ii" 100.00 115 100.00 100.00 1.11e-72 PDB 2KND "Psb27 Structure From Synechocystis" 100.00 110 100.00 100.00 7.14e-73 DBJ BAA11640 "11 kDa protein of photosystem II [Synechocystis sp. PCC 6803]" 100.00 134 100.00 100.00 2.17e-73 DBJ BAA18462 "photosystem II 11 kD protein [Synechocystis sp. PCC 6803]" 100.00 135 100.00 100.00 1.93e-73 DBJ BAK50636 "photosystem II 11 kD protein [Synechocystis sp. PCC 6803]" 100.00 135 100.00 100.00 1.93e-73 DBJ BAL29634 "photosystem II 11 kD protein [Synechocystis sp. PCC 6803 substr. GT-I]" 100.00 135 100.00 100.00 1.93e-73 DBJ BAL32803 "photosystem II 11 kD protein [Synechocystis sp. PCC 6803 substr. PCC-N]" 100.00 135 100.00 100.00 1.93e-73 GB AGF52149 "photosystem II 11 kD protein [Synechocystis sp. PCC 6803]" 100.00 135 100.00 100.00 1.93e-73 GB ALJ68102 "Photosystem II protein [Synechocystis sp. PCC 6803]" 100.00 134 100.00 100.00 2.17e-73 REF WP_041425825 "photosystem II lipoprotein Psb27 [Synechocystis sp. PCC 6803]" 100.00 134 100.00 100.00 2.17e-73 SP P74367 "RecName: Full=Photosystem II lipoprotein Psb27; AltName: Full=Photosystem II 11 kDa protein; Flags: Precursor" 100.00 134 100.00 100.00 2.17e-73 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Psb27 'Synechocystis sp. PCC 6803' 1148 Bacteria . Synechocystis 'sp. PCC 6803' 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 $Psb27 'recombinant technology' . Escherichia coli . 'pET3xb (Novagen)' 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 $Psb27 1.0 mM [U-15N] H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' 'sodium phosphate buffer, pH 6.5' 20 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Psb27 0.9 mM '[U-13C; U-15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' 'sodium phosphate buffer, pH 6.5' 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HNHA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HNHB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 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' 40 . mM pH 6.5 . 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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 1H-15N NOESY' '3D HNHA' '3D HNHB' '2D 1H-13C HSQC' '3D HNCA' '3D CBCA(CO)NH' '3D HNCO' '3D HBHA(CO)NH' '3D HCCH-COSY' '3D HCCH-TOCSY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Psb27 _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 CYS HA H 4.390 0.02 1 2 1 1 CYS HB2 H 3.225 0.02 2 3 1 1 CYS HB3 H 3.100 0.02 2 4 1 1 CYS C C 176.953 0.04 1 5 1 1 CYS CA C 67.095 0.04 1 6 1 1 CYS CB C 37.354 0.04 1 7 2 2 ASP H H 8.644 0.02 1 8 2 2 ASP HA H 4.373 0.02 1 9 2 2 ASP HB2 H 2.765 0.02 2 10 2 2 ASP HB3 H 2.701 0.02 2 11 2 2 ASP C C 178.938 0.04 1 12 2 2 ASP CA C 53.794 0.04 1 13 2 2 ASP CB C 41.025 0.04 1 14 2 2 ASP N N 122.106 0.04 1 15 3 3 SER H H 8.508 0.02 1 16 3 3 SER HA H 4.331 0.02 1 17 3 3 SER HB2 H 3.962 0.02 2 18 3 3 SER HB3 H 3.894 0.02 2 19 3 3 SER C C 174.777 0.04 1 20 3 3 SER CA C 58.141 0.04 1 21 3 3 SER CB C 63.359 0.04 1 22 3 3 SER N N 117.604 0.04 1 23 4 4 GLY H H 8.603 0.02 1 24 4 4 GLY HA2 H 4.130 0.02 2 25 4 4 GLY HA3 H 4.076 0.02 2 26 4 4 GLY C C 174.283 0.04 1 27 4 4 GLY CA C 45.054 0.04 1 28 4 4 GLY N N 111.842 0.04 1 29 5 5 THR H H 8.140 0.02 1 30 5 5 THR HA H 4.371 0.02 1 31 5 5 THR HB H 4.351 0.02 1 32 5 5 THR HG2 H 1.228 0.02 1 33 5 5 THR C C 174.827 0.04 1 34 5 5 THR CA C 61.515 0.04 1 35 5 5 THR CB C 69.683 0.04 1 36 5 5 THR CG2 C 21.147 0.04 1 37 5 5 THR N N 112.188 0.04 1 38 6 6 GLY H H 8.425 0.02 1 39 6 6 GLY HA2 H 4.109 0.02 2 40 6 6 GLY HA3 H 3.875 0.02 2 41 6 6 GLY C C 173.670 0.04 1 42 6 6 GLY CA C 44.466 0.04 1 43 6 6 GLY N N 110.955 0.04 1 44 7 7 LEU H H 7.993 0.02 1 45 7 7 LEU HA H 4.503 0.02 1 46 7 7 LEU HB2 H 1.708 0.02 2 47 7 7 LEU HD1 H 0.937 0.02 2 48 7 7 LEU HG H 1.070 0.02 1 49 7 7 LEU C C 177.284 0.04 1 50 7 7 LEU CA C 54.741 0.04 1 51 7 7 LEU CB C 39.284 0.04 1 52 7 7 LEU CD1 C 21.777 0.04 1 53 7 7 LEU CG C 25.048 0.04 1 54 7 7 LEU N N 121.268 0.04 1 55 8 8 THR H H 10.385 0.02 1 56 8 8 THR HA H 4.521 0.02 1 57 8 8 THR HB H 4.342 0.02 1 58 8 8 THR HG2 H 1.264 0.02 1 59 8 8 THR C C 176.965 0.04 1 60 8 8 THR CA C 64.563 0.04 1 61 8 8 THR CB C 71.946 0.04 1 62 8 8 THR CG2 C 21.089 0.04 1 63 8 8 THR N N 113.472 0.04 1 64 9 9 GLY H H 9.733 0.02 1 65 9 9 GLY HA2 H 4.391 0.02 2 66 9 9 GLY HA3 H 3.805 0.02 2 67 9 9 GLY C C 173.133 0.04 1 68 9 9 GLY CA C 45.453 0.04 1 69 9 9 GLY N N 114.948 0.04 1 70 10 10 ASN H H 7.664 0.02 1 71 10 10 ASN HA H 4.906 0.02 1 72 10 10 ASN HB2 H 2.939 0.02 2 73 10 10 ASN HB3 H 2.694 0.02 2 74 10 10 ASN HD21 H 7.599 0.02 2 75 10 10 ASN HD22 H 7.065 0.02 2 76 10 10 ASN C C 173.098 0.04 1 77 10 10 ASN CA C 51.504 0.04 1 78 10 10 ASN CB C 38.449 0.04 1 79 10 10 ASN N N 120.991 0.04 1 80 10 10 ASN ND2 N 114.210 0.04 1 81 11 11 TYR H H 8.892 0.02 1 82 11 11 TYR HA H 3.767 0.02 1 83 11 11 TYR HB2 H 2.934 0.02 2 84 11 11 TYR HB3 H 2.686 0.02 2 85 11 11 TYR C C 177.871 0.04 1 86 11 11 TYR CA C 61.897 0.04 1 87 11 11 TYR CB C 38.099 0.04 1 88 11 11 TYR N N 128.653 0.04 1 89 12 12 SER H H 8.729 0.02 1 90 12 12 SER HA H 3.747 0.02 1 91 12 12 SER HB2 H 3.950 0.02 2 92 12 12 SER HB3 H 3.737 0.02 2 93 12 12 SER C C 174.675 0.04 1 94 12 12 SER CA C 62.371 0.04 1 95 12 12 SER CB C 61.600 0.04 1 96 12 12 SER N N 119.446 0.04 1 97 13 13 GLN H H 7.645 0.02 1 98 13 13 GLN HA H 3.955 0.02 1 99 13 13 GLN HB2 H 2.063 0.02 2 100 13 13 GLN HB3 H 1.996 0.02 2 101 13 13 GLN HE21 H 7.526 0.02 2 102 13 13 GLN HE22 H 6.919 0.02 2 103 13 13 GLN HG2 H 2.420 0.02 2 104 13 13 GLN C C 178.400 0.04 1 105 13 13 GLN CA C 58.083 0.04 1 106 13 13 GLN CB C 28.328 0.04 1 107 13 13 GLN CG C 33.057 0.04 1 108 13 13 GLN N N 121.234 0.04 1 109 13 13 GLN NE2 N 113.206 0.04 1 110 14 14 ASP H H 9.314 0.02 1 111 14 14 ASP HA H 4.513 0.02 1 112 14 14 ASP HB2 H 3.090 0.02 2 113 14 14 ASP HB3 H 2.792 0.02 2 114 14 14 ASP C C 177.320 0.04 1 115 14 14 ASP CA C 56.778 0.04 1 116 14 14 ASP CB C 40.380 0.04 1 117 14 14 ASP N N 120.095 0.04 1 118 15 15 THR H H 8.283 0.02 1 119 15 15 THR HA H 3.637 0.02 1 120 15 15 THR HB H 3.979 0.02 1 121 15 15 THR HG2 H 1.052 0.02 1 122 15 15 THR C C 174.455 0.04 1 123 15 15 THR CA C 67.657 0.04 1 124 15 15 THR CB C 67.465 0.04 1 125 15 15 THR CG2 C 20.330 0.04 1 126 15 15 THR N N 117.657 0.04 1 127 16 16 LEU H H 7.452 0.02 1 128 16 16 LEU HA H 3.919 0.02 1 129 16 16 LEU HB2 H 1.985 0.02 2 130 16 16 LEU HB3 H 1.477 0.02 2 131 16 16 LEU HG H 0.899 0.02 1 132 16 16 LEU C C 179.666 0.04 1 133 16 16 LEU CA C 57.864 0.04 1 134 16 16 LEU CB C 39.811 0.04 1 135 16 16 LEU CG C 24.412 0.04 1 136 16 16 LEU N N 120.034 0.04 1 137 17 17 THR H H 8.708 0.02 1 138 17 17 THR HA H 3.893 0.02 1 139 17 17 THR HB H 4.369 0.02 1 140 17 17 THR HG2 H 1.162 0.02 1 141 17 17 THR C C 179.666 0.04 1 142 17 17 THR CA C 66.152 0.04 1 143 17 17 THR CB C 67.921 0.04 1 144 17 17 THR CG2 C 21.418 0.04 1 145 17 17 THR N N 121.382 0.04 1 146 18 18 VAL H H 8.194 0.02 1 147 18 18 VAL HA H 3.705 0.02 1 148 18 18 VAL HB H 1.657 0.02 1 149 18 18 VAL HG1 H 0.905 0.02 2 150 18 18 VAL HG2 H 0.503 0.02 2 151 18 18 VAL C C 177.242 0.04 1 152 18 18 VAL CA C 65.886 0.04 1 153 18 18 VAL CB C 30.729 0.04 1 154 18 18 VAL CG1 C 23.333 0.04 1 155 18 18 VAL CG2 C 21.243 0.04 1 156 18 18 VAL N N 123.227 0.04 1 157 19 19 ILE H H 7.933 0.02 1 158 19 19 ILE HA H 2.633 0.02 1 159 19 19 ILE HB H 1.602 0.02 1 160 19 19 ILE HD1 H 0.860 0.02 1 161 19 19 ILE HG12 H 1.732 0.02 1 162 19 19 ILE HG13 H 0.375 0.02 1 163 19 19 ILE HG2 H 0.570 0.02 1 164 19 19 ILE C C 176.276 0.04 1 165 19 19 ILE CA C 66.137 0.04 1 166 19 19 ILE CB C 37.782 0.04 1 167 19 19 ILE CD1 C 14.327 0.04 1 168 19 19 ILE CG1 C 30.137 0.04 1 169 19 19 ILE CG2 C 15.923 0.04 1 170 19 19 ILE N N 119.786 0.04 1 171 20 20 ALA H H 7.782 0.02 1 172 20 20 ALA HA H 3.972 0.02 1 173 20 20 ALA HB H 1.530 0.02 1 174 20 20 ALA C C 180.867 0.04 1 175 20 20 ALA CA C 55.170 0.04 1 176 20 20 ALA CB C 17.282 0.04 1 177 20 20 ALA N N 121.793 0.04 1 178 21 21 THR H H 8.573 0.02 1 179 21 21 THR HA H 3.902 0.02 1 180 21 21 THR HB H 4.373 0.02 1 181 21 21 THR HG2 H 1.076 0.02 1 182 21 21 THR C C 176.720 0.04 1 183 21 21 THR CA C 65.200 0.04 1 184 21 21 THR CB C 68.092 0.04 1 185 21 21 THR CG2 C 21.060 0.04 1 186 21 21 THR N N 118.393 0.04 1 187 22 22 LEU H H 8.583 0.02 1 188 22 22 LEU HA H 4.065 0.02 1 189 22 22 LEU HB2 H 1.538 0.02 2 190 22 22 LEU HB3 H 1.221 0.02 2 191 22 22 LEU HD2 H 0.814 0.02 2 192 22 22 LEU HG H 0.743 0.02 1 193 22 22 LEU C C 178.284 0.04 1 194 22 22 LEU CA C 57.005 0.04 1 195 22 22 LEU CB C 40.209 0.04 1 196 22 22 LEU CD1 C 25.942 0.04 1 197 22 22 LEU CD2 C 21.601 0.04 1 198 22 22 LEU CG C 25.776 0.04 1 199 22 22 LEU N N 122.517 0.04 1 200 23 23 ARG H H 8.858 0.02 1 201 23 23 ARG HA H 3.873 0.02 1 202 23 23 ARG HB2 H 1.857 0.02 2 203 23 23 ARG HD2 H 3.092 0.02 2 204 23 23 ARG HE H 7.317 0.02 1 205 23 23 ARG HG2 H 1.624 0.02 2 206 23 23 ARG C C 178.503 0.04 1 207 23 23 ARG CA C 60.362 0.04 1 208 23 23 ARG CB C 29.808 0.04 1 209 23 23 ARG CD C 42.889 0.04 1 210 23 23 ARG CG C 29.520 0.04 1 211 23 23 ARG N N 120.502 0.04 1 212 23 23 ARG NE N 87.427 0.04 1 213 24 24 GLU H H 7.250 0.02 1 214 24 24 GLU HA H 4.109 0.02 1 215 24 24 GLU HB2 H 2.146 0.02 2 216 24 24 GLU HB3 H 2.099 0.02 2 217 24 24 GLU HG2 H 2.367 0.02 2 218 24 24 GLU HG3 H 2.156 0.02 2 219 24 24 GLU CA C 58.312 0.04 1 220 24 24 GLU CB C 29.024 0.04 1 221 24 24 GLU CG C 35.736 0.04 1 222 24 24 GLU N N 117.221 0.04 1 223 25 25 ALA H H 8.223 0.02 1 224 25 25 ALA HA H 3.983 0.02 1 225 25 25 ALA HB H 1.475 0.02 1 226 25 25 ALA C C 180.617 0.04 1 227 25 25 ALA CA C 55.203 0.04 1 228 25 25 ALA CB C 17.657 0.04 1 229 25 25 ALA N N 121.823 0.04 1 230 26 26 ILE H H 8.552 0.02 1 231 26 26 ILE HA H 4.144 0.02 1 232 26 26 ILE HB H 2.023 0.02 1 233 26 26 ILE HD1 H 0.935 0.02 1 234 26 26 ILE HG12 H 1.720 0.02 1 235 26 26 ILE HG13 H 1.478 0.02 1 236 26 26 ILE HG2 H 1.055 0.02 1 237 26 26 ILE C C 175.586 0.04 1 238 26 26 ILE CA C 63.790 0.04 1 239 26 26 ILE CB C 37.496 0.04 1 240 26 26 ILE CD1 C 14.061 0.04 1 241 26 26 ILE CG1 C 25.402 0.04 1 242 26 26 ILE CG2 C 16.484 0.04 1 243 26 26 ILE N N 112.838 0.04 1 244 27 27 ASP H H 7.175 0.02 1 245 27 27 ASP HA H 4.934 0.02 1 246 27 27 ASP HB2 H 2.885 0.02 2 247 27 27 ASP HB3 H 2.519 0.02 2 248 27 27 ASP C C 175.602 0.04 1 249 27 27 ASP CA C 53.160 0.04 1 250 27 27 ASP CB C 41.754 0.04 1 251 27 27 ASP N N 120.840 0.04 1 252 28 28 LEU H H 7.136 0.02 1 253 28 28 LEU HA H 4.510 0.02 1 254 28 28 LEU HB2 H 1.776 0.02 2 255 28 28 LEU HB3 H 1.588 0.02 2 256 28 28 LEU HD1 H 0.906 0.02 2 257 28 28 LEU HG H 0.998 0.02 1 258 28 28 LEU CA C 53.379 0.04 1 259 28 28 LEU CB C 42.286 0.04 1 260 28 28 LEU CD1 C 24.874 0.04 1 261 28 28 LEU CG C 24.716 0.04 1 262 28 28 LEU N N 124.155 0.04 1 263 29 29 PRO HA H 4.552 0.02 1 264 29 29 PRO HB2 H 2.504 0.02 2 265 29 29 PRO HB3 H 2.032 0.02 2 266 29 29 PRO HD2 H 4.190 0.02 2 267 29 29 PRO HD3 H 3.680 0.02 2 268 29 29 PRO HG2 H 2.150 0.02 2 269 29 29 PRO C C 177.414 0.04 1 270 29 29 PRO CA C 62.506 0.04 1 271 29 29 PRO CB C 32.263 0.04 1 272 29 29 PRO CD C 50.335 0.04 1 273 30 30 GLN H H 8.935 0.02 1 274 30 30 GLN HA H 3.966 0.02 1 275 30 30 GLN HB2 H 2.158 0.02 2 276 30 30 GLN HB3 H 2.110 0.02 2 277 30 30 GLN HE21 H 7.670 0.02 2 278 30 30 GLN HG2 H 2.466 0.02 2 279 30 30 GLN C C 175.595 0.04 1 280 30 30 GLN CA C 58.036 0.04 1 281 30 30 GLN CB C 28.116 0.04 1 282 30 30 GLN CG C 32.869 0.04 1 283 30 30 GLN N N 122.119 0.04 1 284 30 30 GLN NE2 N 112.877 0.04 1 285 31 31 ASP H H 8.353 0.02 1 286 31 31 ASP HA H 4.682 0.02 1 287 31 31 ASP HB2 H 2.893 0.02 2 288 31 31 ASP HB3 H 2.660 0.02 2 289 31 31 ASP C C 175.518 0.04 1 290 31 31 ASP CA C 52.178 0.04 1 291 31 31 ASP CB C 39.270 0.04 1 292 31 31 ASP N N 115.909 0.04 1 293 32 32 ALA H H 7.467 0.02 1 294 32 32 ALA HA H 4.564 0.02 1 295 32 32 ALA HB H 1.542 0.02 1 296 32 32 ALA CA C 50.496 0.04 1 297 32 32 ALA CB C 17.852 0.04 1 298 32 32 ALA N N 124.893 0.04 1 299 33 33 PRO HA H 4.494 0.02 1 300 33 33 PRO HB2 H 2.391 0.02 2 301 33 33 PRO HB3 H 2.084 0.02 2 302 33 33 PRO HD2 H 3.989 0.02 2 303 33 33 PRO HD3 H 3.760 0.02 2 304 33 33 PRO HG2 H 2.141 0.02 2 305 33 33 PRO C C 176.278 0.04 1 306 33 33 PRO CA C 63.894 0.04 1 307 33 33 PRO CB C 31.354 0.04 1 308 33 33 PRO CD C 50.273 0.04 1 309 33 33 PRO CG C 27.158 0.04 1 310 34 34 ASN H H 8.577 0.02 1 311 34 34 ASN HA H 5.041 0.02 1 312 34 34 ASN HB2 H 3.147 0.02 2 313 34 34 ASN HB3 H 2.758 0.02 2 314 34 34 ASN HD21 H 7.679 0.02 2 315 34 34 ASN HD22 H 6.796 0.02 2 316 34 34 ASN C C 174.678 0.04 1 317 34 34 ASN CA C 51.792 0.04 1 318 34 34 ASN CB C 36.334 0.04 1 319 34 34 ASN N N 115.598 0.04 1 320 34 34 ASN ND2 N 113.252 0.04 1 321 35 35 ARG H H 7.401 0.02 1 322 35 35 ARG HA H 3.726 0.02 1 323 35 35 ARG HB2 H 1.962 0.02 2 324 35 35 ARG HB3 H 1.857 0.02 2 325 35 35 ARG HD2 H 3.360 0.02 2 326 35 35 ARG HD3 H 3.295 0.02 2 327 35 35 ARG HE H 7.524 0.02 1 328 35 35 ARG HG2 H 1.573 0.02 2 329 35 35 ARG C C 176.887 0.04 1 330 35 35 ARG CA C 60.063 0.04 1 331 35 35 ARG CB C 29.571 0.04 1 332 35 35 ARG CD C 42.547 0.04 1 333 35 35 ARG CG C 26.480 0.04 1 334 35 35 ARG N N 119.690 0.04 1 335 35 35 ARG NE N 84.774 0.04 1 336 36 36 GLN H H 8.780 0.02 1 337 36 36 GLN HA H 3.805 0.02 1 338 36 36 GLN HB2 H 2.111 0.02 2 339 36 36 GLN HB3 H 2.024 0.02 2 340 36 36 GLN HE21 H 7.901 0.02 2 341 36 36 GLN HE22 H 6.755 0.02 2 342 36 36 GLN HG2 H 2.373 0.02 2 343 36 36 GLN CA C 58.618 0.04 1 344 36 36 GLN CB C 27.595 0.04 1 345 36 36 GLN CG C 32.865 0.04 1 346 36 36 GLN N N 119.100 0.04 1 347 36 36 GLN NE2 N 116.166 0.04 1 348 37 37 GLU H H 8.128 0.02 1 349 37 37 GLU HA H 4.137 0.02 1 350 37 37 GLU HB2 H 2.149 0.02 2 351 37 37 GLU HB3 H 2.105 0.02 2 352 37 37 GLU HG2 H 2.342 0.02 2 353 37 37 GLU C C 179.222 0.04 1 354 37 37 GLU CA C 59.336 0.04 1 355 37 37 GLU CB C 28.781 0.04 1 356 37 37 GLU CG C 35.790 0.04 1 357 37 37 GLU N N 120.485 0.04 1 358 38 38 VAL H H 8.127 0.02 1 359 38 38 VAL HA H 3.708 0.02 1 360 38 38 VAL HB H 2.001 0.02 1 361 38 38 VAL HG1 H 1.041 0.02 2 362 38 38 VAL HG2 H 0.951 0.02 2 363 38 38 VAL C C 178.246 0.04 1 364 38 38 VAL CA C 66.019 0.04 1 365 38 38 VAL CB C 31.008 0.04 1 366 38 38 VAL CG1 C 22.251 0.04 1 367 38 38 VAL CG2 C 20.366 0.04 1 368 38 38 VAL N N 121.937 0.04 1 369 39 39 GLN H H 8.324 0.02 1 370 39 39 GLN HA H 3.764 0.02 1 371 39 39 GLN HB2 H 2.055 0.02 2 372 39 39 GLN HB3 H 1.796 0.02 2 373 39 39 GLN HE21 H 6.953 0.02 2 374 39 39 GLN HE22 H 6.783 0.02 2 375 39 39 GLN HG2 H 2.252 0.02 2 376 39 39 GLN HG3 H 1.986 0.02 2 377 39 39 GLN C C 177.642 0.04 1 378 39 39 GLN CA C 59.019 0.04 1 379 39 39 GLN CB C 27.176 0.04 1 380 39 39 GLN CG C 33.614 0.04 1 381 39 39 GLN N N 120.203 0.04 1 382 39 39 GLN NE2 N 110.630 0.04 1 383 40 40 ASP H H 8.699 0.02 1 384 40 40 ASP HA H 4.391 0.02 1 385 40 40 ASP HB2 H 2.880 0.02 2 386 40 40 ASP HB3 H 2.661 0.02 2 387 40 40 ASP C C 179.726 0.04 1 388 40 40 ASP CA C 57.267 0.04 1 389 40 40 ASP CB C 39.458 0.04 1 390 40 40 ASP N N 121.604 0.04 1 391 41 41 THR H H 8.449 0.02 1 392 41 41 THR HA H 3.981 0.02 1 393 41 41 THR HB H 4.314 0.02 1 394 41 41 THR HG2 H 1.286 0.02 1 395 41 41 THR CA C 66.254 0.04 1 396 41 41 THR CB C 67.937 0.04 1 397 41 41 THR N N 121.386 0.04 1 398 42 42 ALA H H 8.552 0.02 1 399 42 42 ALA HA H 3.876 0.02 1 400 42 42 ALA HB H 1.389 0.02 1 401 42 42 ALA C C 178.300 0.04 1 402 42 42 ALA CA C 55.244 0.04 1 403 42 42 ALA CB C 17.295 0.04 1 404 42 42 ALA N N 126.245 0.04 1 405 43 43 ARG H H 8.553 0.02 1 406 43 43 ARG HA H 3.923 0.02 1 407 43 43 ARG HB2 H 2.032 0.02 2 408 43 43 ARG HB3 H 1.978 0.02 2 409 43 43 ARG C C 178.522 0.04 1 410 43 43 ARG CA C 59.680 0.04 1 411 43 43 ARG CB C 29.887 0.04 1 412 43 43 ARG N N 117.705 0.04 1 413 44 44 GLY H H 8.049 0.02 1 414 44 44 GLY HA2 H 4.066 0.02 2 415 44 44 GLY HA3 H 3.972 0.02 2 416 44 44 GLY CA C 46.710 0.04 1 417 44 44 GLY N N 106.443 0.04 1 418 45 45 GLN H H 8.305 0.02 1 419 45 45 GLN HA H 4.204 0.02 1 420 45 45 GLN HB2 H 2.199 0.02 2 421 45 45 GLN HE21 H 7.329 0.02 2 422 45 45 GLN HE22 H 6.377 0.02 2 423 45 45 GLN HG2 H 2.705 0.02 2 424 45 45 GLN C C 177.942 0.04 1 425 45 45 GLN CA C 59.930 0.04 1 426 45 45 GLN CB C 28.520 0.04 1 427 45 45 GLN CG C 35.180 0.04 1 428 45 45 GLN N N 123.780 0.04 1 429 45 45 GLN NE2 N 107.438 0.04 1 430 46 46 ILE H H 8.673 0.02 1 431 46 46 ILE HA H 3.594 0.02 1 432 46 46 ILE HB H 2.114 0.02 1 433 46 46 ILE HD1 H 0.977 0.02 1 434 46 46 ILE HG12 H 0.983 0.02 1 435 46 46 ILE HG13 H 1.020 0.02 1 436 46 46 ILE HG2 H 1.047 0.02 1 437 46 46 ILE C C 176.649 0.04 1 438 46 46 ILE CA C 66.299 0.04 1 439 46 46 ILE CB C 37.762 0.04 1 440 46 46 ILE CD1 C 12.379 0.04 1 441 46 46 ILE CG1 C 28.794 0.04 1 442 46 46 ILE CG2 C 16.803 0.04 1 443 46 46 ILE N N 120.050 0.04 1 444 47 47 ASN H H 7.866 0.02 1 445 47 47 ASN HA H 4.525 0.02 1 446 47 47 ASN HB2 H 2.932 0.02 2 447 47 47 ASN HD21 H 7.773 0.02 2 448 47 47 ASN HD22 H 6.926 0.02 2 449 47 47 ASN C C 176.649 0.04 1 450 47 47 ASN CA C 55.703 0.04 1 451 47 47 ASN CB C 37.925 0.04 1 452 47 47 ASN N N 116.444 0.04 1 453 47 47 ASN ND2 N 113.205 0.04 1 454 48 48 ASP H H 8.185 0.02 1 455 48 48 ASP HA H 4.460 0.02 1 456 48 48 ASP HB2 H 2.930 0.02 2 457 48 48 ASP HB3 H 2.871 0.02 2 458 48 48 ASP C C 176.285 0.04 1 459 48 48 ASP CA C 56.635 0.04 1 460 48 48 ASP CB C 41.593 0.04 1 461 48 48 ASP N N 121.725 0.04 1 462 49 49 TYR H H 8.756 0.02 1 463 49 49 TYR HA H 3.892 0.02 1 464 49 49 TYR HB2 H 3.305 0.02 2 465 49 49 TYR HB3 H 3.230 0.02 2 466 49 49 TYR C C 176.432 0.04 1 467 49 49 TYR CA C 62.617 0.04 1 468 49 49 TYR CB C 39.188 0.04 1 469 49 49 TYR N N 121.005 0.04 1 470 50 50 ILE H H 8.481 0.02 1 471 50 50 ILE HA H 3.901 0.02 1 472 50 50 ILE HB H 2.223 0.02 1 473 50 50 ILE HD1 H 1.026 0.02 1 474 50 50 ILE HG12 H 2.002 0.02 1 475 50 50 ILE HG13 H 1.642 0.02 1 476 50 50 ILE HG2 H 1.134 0.02 1 477 50 50 ILE C C 177.407 0.04 1 478 50 50 ILE CA C 63.893 0.04 1 479 50 50 ILE CB C 36.668 0.04 1 480 50 50 ILE CD1 C 11.563 0.04 1 481 50 50 ILE CG1 C 27.863 0.04 1 482 50 50 ILE CG2 C 17.184 0.04 1 483 50 50 ILE N N 117.237 0.04 1 484 51 51 SER H H 7.870 0.02 1 485 51 51 SER HA H 4.203 0.02 1 486 51 51 SER HB2 H 4.066 0.02 2 487 51 51 SER HB3 H 4.045 0.02 2 488 51 51 SER C C 177.413 0.04 1 489 51 51 SER CA C 61.003 0.04 1 490 51 51 SER CB C 62.711 0.04 1 491 51 51 SER N N 113.635 0.04 1 492 52 52 ARG H H 8.386 0.02 1 493 52 52 ARG HA H 3.816 0.02 1 494 52 52 ARG HB2 H 1.309 0.02 2 495 52 52 ARG HB3 H 0.785 0.02 2 496 52 52 ARG HD2 H 2.823 0.02 2 497 52 52 ARG HD3 H 2.612 0.02 2 498 52 52 ARG HE H 7.769 0.02 1 499 52 52 ARG HG2 H 0.940 0.02 2 500 52 52 ARG HG3 H 0.902 0.02 2 501 52 52 ARG C C 178.788 0.04 1 502 52 52 ARG CA C 58.343 0.04 1 503 52 52 ARG CB C 30.053 0.04 1 504 52 52 ARG CD C 42.698 0.04 1 505 52 52 ARG CG C 27.710 0.04 1 506 52 52 ARG N N 120.787 0.04 1 507 52 52 ARG NE N 86.109 0.04 1 508 53 53 TYR H H 7.428 0.02 1 509 53 53 TYR HA H 4.667 0.02 1 510 53 53 TYR HB2 H 2.758 0.02 2 511 53 53 TYR HB3 H 2.211 0.02 2 512 53 53 TYR C C 174.743 0.04 1 513 53 53 TYR CA C 57.922 0.04 1 514 53 53 TYR CB C 38.030 0.04 1 515 53 53 TYR N N 115.269 0.04 1 516 54 54 ARG H H 7.775 0.02 1 517 54 54 ARG HA H 4.249 0.02 1 518 54 54 ARG HB2 H 2.161 0.02 2 519 54 54 ARG HB3 H 2.013 0.02 2 520 54 54 ARG C C 177.121 0.04 1 521 54 54 ARG CA C 58.720 0.04 1 522 54 54 ARG CB C 29.345 0.04 1 523 54 54 ARG N N 120.518 0.04 1 524 55 55 ARG H H 8.319 0.02 1 525 55 55 ARG HA H 4.249 0.02 1 526 55 55 ARG HB2 H 1.935 0.02 2 527 55 55 ARG C C 177.395 0.04 1 528 55 55 ARG CA C 56.766 0.04 1 529 55 55 ARG CB C 29.231 0.04 1 530 55 55 ARG N N 119.094 0.04 1 531 56 56 LYS H H 8.062 0.02 1 532 56 56 LYS HA H 4.069 0.02 1 533 56 56 LYS HB2 H 1.612 0.02 2 534 56 56 LYS HD2 H 1.383 0.02 2 535 56 56 LYS HE2 H 2.715 0.02 2 536 56 56 LYS HE3 H 2.589 0.02 2 537 56 56 LYS HG2 H 1.258 0.02 2 538 56 56 LYS C C 177.177 0.04 1 539 56 56 LYS CA C 56.740 0.04 1 540 56 56 LYS CB C 31.291 0.04 1 541 56 56 LYS CD C 28.360 0.04 1 542 56 56 LYS CE C 41.415 0.04 1 543 56 56 LYS CG C 24.633 0.04 1 544 56 56 LYS N N 121.271 0.04 1 545 57 57 GLY H H 8.138 0.02 1 546 57 57 GLY HA2 H 4.055 0.02 2 547 57 57 GLY HA3 H 3.766 0.02 2 548 57 57 GLY C C 174.196 0.04 1 549 57 57 GLY CA C 45.336 0.04 1 550 57 57 GLY N N 108.747 0.04 1 551 58 58 ASP H H 7.937 0.02 1 552 58 58 ASP HA H 4.571 0.02 1 553 58 58 ASP HB2 H 2.741 0.02 2 554 58 58 ASP CA C 54.548 0.04 1 555 58 58 ASP CB C 40.254 0.04 1 556 58 58 ASP N N 121.456 0.04 1 557 59 59 ALA H H 8.150 0.02 1 558 59 59 ALA HA H 4.178 0.02 1 559 59 59 ALA HB H 1.275 0.02 1 560 59 59 ALA C C 177.927 0.04 1 561 59 59 ALA CA C 52.751 0.04 1 562 59 59 ALA CB C 18.062 0.04 1 563 59 59 ALA N N 123.316 0.04 1 564 60 60 GLY H H 8.190 0.02 1 565 60 60 GLY HA2 H 3.954 0.02 2 566 60 60 GLY HA3 H 3.962 0.02 2 567 60 60 GLY C C 174.572 0.04 1 568 60 60 GLY CA C 45.301 0.04 1 569 60 60 GLY N N 107.588 0.04 1 570 61 61 GLY H H 8.014 0.02 1 571 61 61 GLY HA2 H 4.068 0.02 2 572 61 61 GLY HA3 H 3.882 0.02 2 573 61 61 GLY C C 173.560 0.04 1 574 61 61 GLY CA C 44.784 0.04 1 575 61 61 GLY N N 108.839 0.04 1 576 62 62 LEU H H 8.038 0.02 1 577 62 62 LEU HA H 4.528 0.02 1 578 62 62 LEU HB2 H 1.718 0.02 2 579 62 62 LEU HB3 H 1.626 0.02 2 580 62 62 LEU HD1 H 0.753 0.02 2 581 62 62 LEU HG H 0.664 0.02 1 582 62 62 LEU C C 177.058 0.04 1 583 62 62 LEU CA C 54.038 0.04 1 584 62 62 LEU CB C 42.254 0.04 1 585 62 62 LEU CD1 C 22.693 0.04 1 586 62 62 LEU CG C 24.767 0.04 1 587 62 62 LEU N N 122.191 0.04 1 588 63 63 LYS H H 9.378 0.02 1 589 63 63 LYS HA H 4.223 0.02 1 590 63 63 LYS HB2 H 2.005 0.02 2 591 63 63 LYS HB3 H 2.013 0.02 2 592 63 63 LYS HG2 H 1.604 0.02 2 593 63 63 LYS C C 179.928 0.04 1 594 63 63 LYS CA C 58.665 0.04 1 595 63 63 LYS CB C 31.663 0.04 1 596 63 63 LYS CG C 24.882 0.04 1 597 63 63 LYS N N 129.582 0.04 1 598 64 64 SER H H 10.250 0.02 1 599 64 64 SER HA H 4.169 0.02 1 600 64 64 SER HB2 H 3.799 0.02 2 601 64 64 SER HB3 H 3.799 0.02 2 602 64 64 SER C C 175.569 0.04 1 603 64 64 SER CA C 61.010 0.04 1 604 64 64 SER N N 117.647 0.04 1 605 65 65 PHE H H 7.035 0.02 1 606 65 65 PHE HA H 4.444 0.02 1 607 65 65 PHE HB2 H 3.607 0.02 2 608 65 65 PHE HB3 H 2.969 0.02 2 609 65 65 PHE C C 176.884 0.04 1 610 65 65 PHE CA C 61.911 0.04 1 611 65 65 PHE CB C 38.861 0.04 1 612 65 65 PHE N N 123.056 0.04 1 613 66 66 THR H H 8.475 0.02 1 614 66 66 THR HA H 3.932 0.02 1 615 66 66 THR HB H 4.362 0.02 1 616 66 66 THR HG2 H 1.386 0.02 1 617 66 66 THR C C 176.884 0.04 1 618 66 66 THR CA C 66.236 0.04 1 619 66 66 THR CB C 67.993 0.04 1 620 66 66 THR CG2 C 21.265 0.04 1 621 66 66 THR N N 115.996 0.04 1 622 67 67 THR H H 8.100 0.02 1 623 67 67 THR HA H 3.979 0.02 1 624 67 67 THR HB H 4.194 0.02 1 625 67 67 THR HG2 H 1.309 0.02 1 626 67 67 THR CA C 66.516 0.04 1 627 67 67 THR CB C 68.188 0.04 1 628 67 67 THR CG2 C 21.724 0.04 1 629 67 67 THR N N 120.365 0.04 1 630 68 68 MET H H 8.134 0.02 1 631 68 68 MET HA H 4.429 0.02 1 632 68 68 MET HB2 H 2.512 0.02 2 633 68 68 MET HB3 H 2.520 0.02 2 634 68 68 MET HE H 1.613 0.02 1 635 68 68 MET HG2 H 2.877 0.02 2 636 68 68 MET HG3 H 2.700 0.02 2 637 68 68 MET C C 177.682 0.04 1 638 68 68 MET CA C 56.239 0.04 1 639 68 68 MET CB C 30.516 0.04 1 640 68 68 MET CE C 15.579 0.04 1 641 68 68 MET CG C 31.199 0.04 1 642 68 68 MET N N 120.545 0.04 1 643 69 69 GLN H H 9.139 0.02 1 644 69 69 GLN HA H 3.694 0.02 1 645 69 69 GLN HB2 H 2.003 0.02 2 646 69 69 GLN HB3 H 1.657 0.02 2 647 69 69 GLN HE21 H 7.223 0.02 2 648 69 69 GLN HE22 H 6.971 0.02 2 649 69 69 GLN HG2 H 2.136 0.02 2 650 69 69 GLN HG3 H 2.044 0.02 2 651 69 69 GLN C C 177.433 0.04 1 652 69 69 GLN CA C 59.779 0.04 1 653 69 69 GLN CB C 28.547 0.04 1 654 69 69 GLN CG C 34.191 0.04 1 655 69 69 GLN N N 120.358 0.04 1 656 69 69 GLN NE2 N 111.403 0.04 1 657 70 70 THR H H 7.809 0.02 1 658 70 70 THR HA H 3.979 0.02 1 659 70 70 THR HB H 4.333 0.02 1 660 70 70 THR HG2 H 1.268 0.02 1 661 70 70 THR C C 176.394 0.04 1 662 70 70 THR CA C 66.028 0.04 1 663 70 70 THR CB C 68.198 0.04 1 664 70 70 THR CG2 C 21.297 0.04 1 665 70 70 THR N N 116.198 0.04 1 666 71 71 ALA H H 7.859 0.02 1 667 71 71 ALA HA H 3.994 0.02 1 668 71 71 ALA HB H 1.366 0.02 1 669 71 71 ALA CA C 54.902 0.04 1 670 71 71 ALA CB C 17.926 0.04 1 671 71 71 ALA N N 126.667 0.04 1 672 72 72 LEU H H 9.261 0.02 1 673 72 72 LEU HA H 3.915 0.02 1 674 72 72 LEU HB2 H 1.983 0.02 2 675 72 72 LEU HB3 H 1.758 0.02 2 676 72 72 LEU HD1 H 1.016 0.02 2 677 72 72 LEU C C 179.219 0.04 1 678 72 72 LEU CA C 58.406 0.04 1 679 72 72 LEU CB C 38.744 0.04 1 680 72 72 LEU CD1 C 23.265 0.04 1 681 72 72 LEU N N 119.657 0.04 1 682 73 73 ASN H H 8.542 0.02 1 683 73 73 ASN HA H 4.606 0.02 1 684 73 73 ASN HB2 H 3.050 0.02 2 685 73 73 ASN HB3 H 2.829 0.02 2 686 73 73 ASN HD21 H 7.625 0.02 2 687 73 73 ASN HD22 H 6.882 0.02 2 688 73 73 ASN CA C 55.711 0.04 1 689 73 73 ASN CB C 37.398 0.04 1 690 73 73 ASN N N 118.851 0.04 1 691 73 73 ASN ND2 N 111.782 0.04 1 692 74 74 SER H H 7.849 0.02 1 693 74 74 SER HA H 4.379 0.02 1 694 74 74 SER HB2 H 4.137 0.02 2 695 74 74 SER HB3 H 3.907 0.02 2 696 74 74 SER C C 175.881 0.04 1 697 74 74 SER CA C 61.405 0.04 1 698 74 74 SER N N 118.042 0.04 1 699 75 75 LEU H H 8.084 0.02 1 700 75 75 LEU HA H 4.181 0.02 1 701 75 75 LEU HB2 H 1.836 0.02 2 702 75 75 LEU HB3 H 1.621 0.02 2 703 75 75 LEU HD1 H 0.721 0.02 2 704 75 75 LEU HG H 0.942 0.02 1 705 75 75 LEU C C 176.899 0.04 1 706 75 75 LEU CA C 56.746 0.04 1 707 75 75 LEU CB C 41.896 0.04 1 708 75 75 LEU CD1 C 22.795 0.04 1 709 75 75 LEU N N 124.099 0.04 1 710 76 76 ALA H H 8.695 0.02 1 711 76 76 ALA HA H 4.134 0.02 1 712 76 76 ALA HB H 1.652 0.02 1 713 76 76 ALA C C 180.159 0.04 1 714 76 76 ALA CA C 55.315 0.04 1 715 76 76 ALA CB C 17.624 0.04 1 716 76 76 ALA N N 121.934 0.04 1 717 77 77 GLY H H 8.198 0.02 1 718 77 77 GLY HA2 H 3.917 0.02 2 719 77 77 GLY HA3 H 3.925 0.02 2 720 77 77 GLY C C 175.177 0.04 1 721 77 77 GLY CA C 46.066 0.04 1 722 77 77 GLY N N 105.613 0.04 1 723 78 78 TYR H H 7.973 0.02 1 724 78 78 TYR HA H 4.326 0.02 1 725 78 78 TYR HB2 H 3.121 0.02 2 726 78 78 TYR HB3 H 3.143 0.02 2 727 78 78 TYR C C 176.705 0.04 1 728 78 78 TYR CA C 61.280 0.04 1 729 78 78 TYR CB C 37.737 0.04 1 730 78 78 TYR N N 123.680 0.04 1 731 79 79 TYR H H 8.347 0.02 1 732 79 79 TYR HA H 4.750 0.02 1 733 79 79 TYR HB2 H 3.159 0.02 2 734 79 79 TYR HB3 H 3.116 0.02 2 735 79 79 TYR C C 178.135 0.04 1 736 79 79 TYR CA C 57.389 0.04 1 737 79 79 TYR CB C 36.796 0.04 1 738 79 79 TYR N N 119.870 0.04 1 739 80 80 THR H H 8.180 0.02 1 740 80 80 THR HA H 4.208 0.02 1 741 80 80 THR HB H 4.388 0.02 1 742 80 80 THR HG2 H 1.232 0.02 1 743 80 80 THR C C 175.302 0.04 1 744 80 80 THR CA C 64.276 0.04 1 745 80 80 THR CB C 69.098 0.04 1 746 80 80 THR CG2 C 20.854 0.04 1 747 80 80 THR N N 114.967 0.04 1 748 81 81 SER H H 8.027 0.02 1 749 81 81 SER HA H 4.214 0.02 1 750 81 81 SER HB2 H 3.557 0.02 2 751 81 81 SER HB3 H 3.299 0.02 2 752 81 81 SER C C 174.305 0.04 1 753 81 81 SER CA C 60.578 0.04 1 754 81 81 SER CB C 63.385 0.04 1 755 81 81 SER N N 116.664 0.04 1 756 82 82 TYR H H 8.396 0.02 1 757 82 82 TYR HA H 4.612 0.02 1 758 82 82 TYR HB2 H 3.015 0.02 2 759 82 82 TYR HB3 H 2.294 0.02 2 760 82 82 TYR C C 176.069 0.04 1 761 82 82 TYR CA C 57.676 0.04 1 762 82 82 TYR CB C 38.160 0.04 1 763 82 82 TYR N N 119.325 0.04 1 764 83 83 GLY H H 7.982 0.02 1 765 83 83 GLY HA2 H 4.021 0.02 2 766 83 83 GLY HA3 H 3.877 0.02 2 767 83 83 GLY C C 178.820 0.04 1 768 83 83 GLY CA C 46.170 0.04 1 769 83 83 GLY N N 111.287 0.04 1 770 84 84 ALA H H 8.505 0.02 1 771 84 84 ALA HA H 4.619 0.02 1 772 84 84 ALA HB H 1.379 0.02 1 773 84 84 ALA C C 176.933 0.04 1 774 84 84 ALA CA C 51.514 0.04 1 775 84 84 ALA CB C 18.109 0.04 1 776 84 84 ALA N N 126.408 0.04 1 777 85 85 ARG H H 8.057 0.02 1 778 85 85 ARG HA H 4.696 0.02 1 779 85 85 ARG HB2 H 1.965 0.02 2 780 85 85 ARG CA C 53.887 0.04 1 781 85 85 ARG CB C 30.500 0.04 1 782 85 85 ARG N N 123.060 0.04 1 783 86 86 PRO HA H 4.426 0.02 1 784 86 86 PRO HB2 H 2.327 0.02 2 785 86 86 PRO HB3 H 1.844 0.02 2 786 86 86 PRO HD2 H 3.966 0.02 2 787 86 86 PRO HD3 H 3.667 0.02 2 788 86 86 PRO CA C 62.541 0.04 1 789 86 86 PRO CB C 31.477 0.04 1 790 87 87 ILE H H 8.449 0.02 1 791 87 87 ILE HA H 3.821 0.02 1 792 87 87 ILE HB H 1.602 0.02 1 793 87 87 ILE HD1 H 0.651 0.02 1 794 87 87 ILE HG12 H 1.401 0.02 1 795 87 87 ILE HG13 H 0.905 0.02 1 796 87 87 ILE HG2 H 0.632 0.02 1 797 87 87 ILE CA C 58.300 0.04 1 798 87 87 ILE CB C 37.630 0.04 1 799 87 87 ILE CD1 C 12.457 0.04 1 800 87 87 ILE CG1 C 27.673 0.04 1 801 87 87 ILE CG2 C 16.436 0.04 1 802 87 87 ILE N N 125.558 0.04 1 803 88 88 PRO HA H 4.425 0.02 1 804 88 88 PRO HB2 H 2.470 0.02 2 805 88 88 PRO HB3 H 1.906 0.02 2 806 88 88 PRO C C 177.001 0.04 1 807 88 88 PRO CA C 62.298 0.04 1 808 88 88 PRO CB C 32.070 0.04 1 809 89 89 GLU H H 8.861 0.02 1 810 89 89 GLU HA H 3.871 0.02 1 811 89 89 GLU HB2 H 2.129 0.02 2 812 89 89 GLU HB3 H 2.030 0.02 2 813 89 89 GLU C C 177.756 0.04 1 814 89 89 GLU CA C 59.711 0.04 1 815 89 89 GLU CB C 29.119 0.04 1 816 89 89 GLU N N 125.518 0.04 1 817 90 90 LYS H H 8.827 0.02 1 818 90 90 LYS HA H 3.969 0.02 1 819 90 90 LYS HB2 H 1.839 0.02 2 820 90 90 LYS HB3 H 1.734 0.02 2 821 90 90 LYS C C 178.672 0.04 1 822 90 90 LYS CA C 59.423 0.04 1 823 90 90 LYS CB C 31.820 0.04 1 824 90 90 LYS N N 117.281 0.04 1 825 91 91 LEU H H 6.857 0.02 1 826 91 91 LEU HA H 4.212 0.02 1 827 91 91 LEU HB2 H 1.572 0.02 2 828 91 91 LEU HB3 H 1.476 0.02 2 829 91 91 LEU HD1 H 0.673 0.02 2 830 91 91 LEU HG H 1.321 0.02 1 831 91 91 LEU CA C 56.390 0.04 1 832 91 91 LEU CB C 40.627 0.04 1 833 91 91 LEU CD1 C 24.835 0.04 1 834 91 91 LEU CG C 26.439 0.04 1 835 91 91 LEU N N 120.818 0.04 1 836 92 92 LYS H H 8.156 0.02 1 837 92 92 LYS HA H 3.558 0.02 1 838 92 92 LYS HB2 H 1.841 0.02 2 839 92 92 LYS HB3 H 1.742 0.02 2 840 92 92 LYS HD2 H 1.694 0.02 2 841 92 92 LYS HE2 H 2.987 0.02 2 842 92 92 LYS HE3 H 2.932 0.02 2 843 92 92 LYS HG2 H 1.330 0.02 2 844 92 92 LYS HG3 H 1.126 0.02 2 845 92 92 LYS C C 177.480 0.04 1 846 92 92 LYS CA C 60.613 0.04 1 847 92 92 LYS CB C 31.812 0.04 1 848 92 92 LYS CD C 28.948 0.04 1 849 92 92 LYS CE C 41.514 0.04 1 850 92 92 LYS CG C 25.200 0.04 1 851 92 92 LYS N N 120.663 0.04 1 852 93 93 LYS H H 8.156 0.02 1 853 93 93 LYS HA H 4.032 0.02 1 854 93 93 LYS HB2 H 1.843 0.02 2 855 93 93 LYS HB3 H 1.735 0.02 2 856 93 93 LYS C C 178.757 0.04 1 857 93 93 LYS CA C 58.546 0.04 1 858 93 93 LYS CB C 31.726 0.04 1 859 93 93 LYS N N 116.478 0.04 1 860 94 94 ARG H H 7.287 0.02 1 861 94 94 ARG HA H 4.032 0.02 1 862 94 94 ARG HB2 H 1.952 0.02 2 863 94 94 ARG HD2 H 3.362 0.02 2 864 94 94 ARG HD3 H 3.294 0.02 2 865 94 94 ARG HE H 7.438 0.02 1 866 94 94 ARG HG2 H 1.595 0.02 2 867 94 94 ARG HG3 H 1.574 0.02 2 868 94 94 ARG C C 177.872 0.04 1 869 94 94 ARG CA C 58.639 0.04 1 870 94 94 ARG CB C 29.490 0.04 1 871 94 94 ARG CD C 42.819 0.04 1 872 94 94 ARG CG C 26.527 0.04 1 873 94 94 ARG N N 120.980 0.04 1 874 94 94 ARG NE N 84.685 0.04 1 875 95 95 LEU H H 8.365 0.02 1 876 95 95 LEU HA H 3.597 0.02 1 877 95 95 LEU HB2 H 1.724 0.02 2 878 95 95 LEU HB3 H 0.739 0.02 2 879 95 95 LEU HG H 0.701 0.02 1 880 95 95 LEU C C 177.342 0.04 1 881 95 95 LEU CA C 57.009 0.04 1 882 95 95 LEU CB C 40.718 0.04 1 883 95 95 LEU CG C 27.034 0.04 1 884 95 95 LEU N N 119.611 0.04 1 885 96 96 GLN H H 8.126 0.02 1 886 96 96 GLN HA H 4.033 0.02 1 887 96 96 GLN HB2 H 2.229 0.02 2 888 96 96 GLN HB3 H 2.020 0.02 2 889 96 96 GLN HE21 H 7.467 0.02 2 890 96 96 GLN HG2 H 2.656 0.02 2 891 96 96 GLN HG3 H 2.429 0.02 2 892 96 96 GLN C C 179.502 0.04 1 893 96 96 GLN CA C 58.743 0.04 1 894 96 96 GLN CB C 27.315 0.04 1 895 96 96 GLN CG C 33.222 0.04 1 896 96 96 GLN N N 115.986 0.04 1 897 96 96 GLN NE2 N 111.504 0.04 1 898 97 97 LEU H H 7.574 0.02 1 899 97 97 LEU HA H 4.176 0.02 1 900 97 97 LEU HB2 H 1.891 0.02 2 901 97 97 LEU HB3 H 1.791 0.02 2 902 97 97 LEU HG H 0.945 0.02 1 903 97 97 LEU CA C 57.816 0.04 1 904 97 97 LEU CB C 41.107 0.04 1 905 97 97 LEU N N 121.721 0.04 1 906 98 98 GLU H H 8.180 0.02 1 907 98 98 GLU HA H 3.970 0.02 1 908 98 98 GLU HB2 H 1.918 0.02 2 909 98 98 GLU C C 178.852 0.04 1 910 98 98 GLU CA C 59.074 0.04 1 911 98 98 GLU CB C 28.376 0.04 1 912 98 98 GLU N N 122.418 0.04 1 913 99 99 PHE H H 8.995 0.02 1 914 99 99 PHE HA H 4.560 0.02 1 915 99 99 PHE HB2 H 3.223 0.02 2 916 99 99 PHE HB3 H 3.199 0.02 2 917 99 99 PHE C C 178.050 0.04 1 918 99 99 PHE CA C 57.595 0.04 1 919 99 99 PHE CB C 36.788 0.04 1 920 99 99 PHE N N 118.943 0.04 1 921 100 100 THR H H 7.985 0.02 1 922 100 100 THR HA H 4.097 0.02 1 923 100 100 THR HB H 4.358 0.02 1 924 100 100 THR HG2 H 1.303 0.02 1 925 100 100 THR CA C 66.567 0.04 1 926 100 100 THR CB C 68.200 0.04 1 927 100 100 THR CG2 C 21.160 0.04 1 928 100 100 THR N N 117.633 0.04 1 929 101 101 GLN H H 8.160 0.02 1 930 101 101 GLN HA H 4.017 0.02 1 931 101 101 GLN HB2 H 2.356 0.02 2 932 101 101 GLN HB3 H 2.203 0.02 2 933 101 101 GLN HE21 H 7.326 0.02 2 934 101 101 GLN HG2 H 1.828 0.02 2 935 101 101 GLN HG3 H 2.195 0.02 2 936 101 101 GLN C C 179.034 0.04 1 937 101 101 GLN CA C 58.649 0.04 1 938 101 101 GLN CB C 27.541 0.04 1 939 101 101 GLN CG C 31.642 0.04 1 940 101 101 GLN N N 122.138 0.04 1 941 101 101 GLN NE2 N 112.482 0.04 1 942 102 102 ALA H H 8.768 0.02 1 943 102 102 ALA HA H 4.036 0.02 1 944 102 102 ALA HB H 1.522 0.02 1 945 102 102 ALA C C 178.466 0.04 1 946 102 102 ALA CA C 55.525 0.04 1 947 102 102 ALA CB C 18.046 0.04 1 948 102 102 ALA N N 124.541 0.04 1 949 103 103 GLU H H 8.552 0.02 1 950 103 103 GLU HA H 3.680 0.02 1 951 103 103 GLU HB2 H 2.257 0.02 2 952 103 103 GLU HB3 H 2.265 0.02 2 953 103 103 GLU HG2 H 2.364 0.02 2 954 103 103 GLU HG3 H 2.152 0.02 2 955 103 103 GLU C C 178.447 0.04 1 956 103 103 GLU CA C 59.802 0.04 1 957 103 103 GLU CB C 29.672 0.04 1 958 103 103 GLU CG C 35.909 0.04 1 959 103 103 GLU N N 120.048 0.04 1 960 104 104 ARG H H 8.242 0.02 1 961 104 104 ARG HA H 4.214 0.02 1 962 104 104 ARG HB2 H 2.018 0.02 2 963 104 104 ARG HB3 H 1.946 0.02 2 964 104 104 ARG C C 178.958 0.04 1 965 104 104 ARG CA C 58.135 0.04 1 966 104 104 ARG CB C 29.742 0.04 1 967 104 104 ARG N N 119.448 0.04 1 968 105 105 SER H H 8.087 0.02 1 969 105 105 SER HA H 4.290 0.02 1 970 105 105 SER HB2 H 4.040 0.02 2 971 105 105 SER HB3 H 4.040 0.02 2 972 105 105 SER CA C 61.917 0.04 1 973 105 105 SER N N 117.329 0.04 1 974 106 106 ILE H H 8.403 0.02 1 975 106 106 ILE HA H 4.113 0.02 1 976 106 106 ILE HB H 2.371 0.02 1 977 106 106 ILE HD1 H 0.850 0.02 1 978 106 106 ILE HG12 H 1.840 0.02 1 979 106 106 ILE HG13 H 1.281 0.02 1 980 106 106 ILE HG2 H 0.978 0.02 1 981 106 106 ILE CA C 61.487 0.04 1 982 106 106 ILE CB C 35.600 0.04 1 983 106 106 ILE CD1 C 10.191 0.04 1 984 106 106 ILE CG1 C 26.891 0.04 1 985 106 106 ILE CG2 C 16.852 0.04 1 986 106 106 ILE N N 124.394 0.04 1 987 107 107 GLU H H 8.187 0.02 1 988 107 107 GLU HA H 4.126 0.02 1 989 107 107 GLU HB2 H 2.330 0.02 2 990 107 107 GLU HB3 H 2.199 0.02 2 991 107 107 GLU C C 177.494 0.04 1 992 107 107 GLU CA C 58.849 0.04 1 993 107 107 GLU CB C 29.052 0.04 1 994 107 107 GLU N N 123.223 0.04 1 995 108 108 ARG H H 7.651 0.02 1 996 108 108 ARG HA H 4.431 0.02 1 997 108 108 ARG HB2 H 2.175 0.02 2 998 108 108 ARG HB3 H 1.912 0.02 2 999 108 108 ARG HD2 H 3.237 0.02 2 1000 108 108 ARG HD3 H 3.245 0.02 2 1001 108 108 ARG HG2 H 1.845 0.02 2 1002 108 108 ARG C C 175.927 0.04 1 1003 108 108 ARG CA C 55.584 0.04 1 1004 108 108 ARG CB C 30.806 0.04 1 1005 108 108 ARG CD C 42.884 0.04 1 1006 108 108 ARG N N 117.394 0.04 1 1007 109 109 GLY H H 8.190 0.02 1 1008 109 109 GLY HA2 H 4.141 0.02 2 1009 109 109 GLY HA3 H 4.060 0.02 2 1010 109 109 GLY C C 174.031 0.04 1 1011 109 109 GLY CA C 45.823 0.04 1 1012 109 109 GLY N N 110.712 0.04 1 1013 110 110 VAL H H 7.999 0.02 1 1014 110 110 VAL HA H 4.465 0.02 1 1015 110 110 VAL HB H 2.559 0.02 1 1016 110 110 VAL HG1 H 0.981 0.02 2 1017 110 110 VAL HG2 H 0.941 0.02 2 1018 110 110 VAL CA C 61.176 0.04 1 1019 110 110 VAL CB C 32.361 0.04 1 1020 110 110 VAL CG1 C 19.111 0.04 1 1021 110 110 VAL CG2 C 21.808 0.04 1 1022 110 110 VAL N N 120.563 0.04 1 stop_ save_