data_19632 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of protein NP_254181.1 from Pseudomonas aeruginosa PA01 ; _BMRB_accession_number 19632 _BMRB_flat_file_name bmr19632.str _Entry_type original _Submission_date 2013-11-22 _Accession_date 2013-11-22 _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 Dutta Samit K. . 2 Serrano Pedro . . 3 Geralt Michael . . 4 Wuthrich Kurt . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 446 "13C chemical shifts" 241 "15N chemical shifts" 73 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-01-03 update author 'update chemical shifts' 2013-12-20 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structure of protein NP_254181.1 from Pseudomonas aeruginosa PA01' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dutta Samit K. . 2 Serrano Pedro . . 3 Geralt Michael . . 4 Wuthrich Kurt . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'hypothetical protein BACUNI_03114 from Bacteroides uniformis ATCC 8492' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'hypothetical protein BACUNI_03114 from Bacteroides uniformis ATCC 8492' $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 7154.342 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 75 _Mol_residue_sequence ; GADDDAPSGEPDVTIRQEGD KTIQEYRVNGFLYAIKVVPK HGKPYFLVRADGSDGNFIRS DQPDKLIPQWEIFSW ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ALA 3 ASP 4 ASP 5 ASP 6 ALA 7 PRO 8 SER 9 GLY 10 GLU 11 PRO 12 ASP 13 VAL 14 THR 15 ILE 16 ARG 17 GLN 18 GLU 19 GLY 20 ASP 21 LYS 22 THR 23 ILE 24 GLN 25 GLU 26 TYR 27 ARG 28 VAL 29 ASN 30 GLY 31 PHE 32 LEU 33 TYR 34 ALA 35 ILE 36 LYS 37 VAL 38 VAL 39 PRO 40 LYS 41 HIS 42 GLY 43 LYS 44 PRO 45 TYR 46 PHE 47 LEU 48 VAL 49 ARG 50 ALA 51 ASP 52 GLY 53 SER 54 ASP 55 GLY 56 ASN 57 PHE 58 ILE 59 ARG 60 SER 61 ASP 62 GLN 63 PRO 64 ASP 65 LYS 66 LEU 67 ILE 68 PRO 69 GLN 70 TRP 71 GLU 72 ILE 73 PHE 74 SER 75 TRP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-02 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 2MHG "Nmr Structure Of Protein Np_254181.1 From Pseudomonas Aeruginosa Pa01" 100.00 75 100.00 100.00 1.37e-46 DBJ BAK93077 "hypothetical protein NCGM2_6273 [Pseudomonas aeruginosa NCGM2.S1]" 100.00 96 98.67 98.67 9.87e-47 DBJ BAP25407 "hypothetical protein NCGM1900_6353 [Pseudomonas aeruginosa]" 100.00 96 98.67 98.67 9.87e-47 DBJ BAP54205 "hypothetical protein NCGM1984_6279 [Pseudomonas aeruginosa]" 100.00 96 98.67 98.67 9.87e-47 DBJ BAQ43445 "hypothetical protein PA257_6895 [Pseudomonas aeruginosa]" 100.00 96 98.67 98.67 9.87e-47 DBJ BAR70992 "hypothetical protein PA8380_62080 [Pseudomonas aeruginosa]" 100.00 96 98.67 98.67 9.87e-47 EMBL CAW30644 "hypothetical protein PLES_58901 [Pseudomonas aeruginosa LESB58]" 100.00 96 98.67 98.67 9.87e-47 EMBL CCQ84532 "hypothetical protein PA18A_1115 [Pseudomonas aeruginosa 18A]" 100.00 96 98.67 98.67 9.87e-47 EMBL CDH74259 "putative secreted protein [Pseudomonas aeruginosa MH38]" 100.00 96 98.67 98.67 9.87e-47 EMBL CDH80608 "putative secreted protein [Pseudomonas aeruginosa MH27]" 100.00 96 98.67 98.67 9.87e-47 EMBL CDI94117 "hypothetical protein BN889_06104 [Pseudomonas aeruginosa PA38182]" 100.00 96 98.67 98.67 9.87e-47 GB AAG08879 "hypothetical protein PA5494 [Pseudomonas aeruginosa PAO1]" 100.00 96 98.67 98.67 9.87e-47 GB AAT49351 "PA5494, partial [synthetic construct]" 100.00 97 98.67 98.67 1.31e-46 GB ABJ14880 "conserved hypothetical protein [Pseudomonas aeruginosa UCBPP-PA14]" 100.00 96 98.67 98.67 9.87e-47 GB ABR84127 "hypothetical protein PSPA7_6295 [Pseudomonas aeruginosa PA7]" 100.00 96 98.67 98.67 8.03e-47 GB AEO78092 "hypothetical protein PAM18_5615 [Pseudomonas aeruginosa M18]" 100.00 96 98.67 98.67 9.87e-47 REF NP_254181 "hypothetical protein PA5494 [Pseudomonas aeruginosa PAO1]" 100.00 96 98.67 98.67 9.87e-47 REF WP_003096984 "MULTISPECIES: hypothetical protein [Pseudomonas]" 100.00 96 98.67 98.67 9.87e-47 REF WP_003155462 "hypothetical protein [Pseudomonas aeruginosa]" 100.00 96 98.67 98.67 8.03e-47 REF WP_003161101 "hypothetical protein [Pseudomonas aeruginosa]" 100.00 96 97.33 98.67 2.74e-46 REF WP_017002432 "hypothetical protein [Pseudomonas aeruginosa]" 100.00 96 97.33 98.67 3.16e-46 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'Pseudomonas aeruginosa' 287 Bacteria . Pseudomonas aeruginosa 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 $entity 'recombinant technology' . Escherichia coli Bl21 SpeedET 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 $entity 1.2 mM '[U-99% 13C; U-98% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 5 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 $entity 0.6 mM '[U-99% 13C; U-98% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 5 mM 'natural abundance' entity 0.6 mM '[U-15N; U-2H]' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . 'Brunger A. T. et.al.' . . stop_ loop_ _Task collection processing refinement stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_j-UNIO _Saveframe_category software _Name j-UNIO _Version . loop_ _Vendor _Address _Electronic_address 'Herrmann, Guntert and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_mbavance601 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_mbavance801 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_APSY_4D-HACANH_1 _Saveframe_category NMR_applied_experiment _Experiment_name 'APSY 4D-HACANH' _Sample_label $sample_1 save_ save_APSY_5D-HACACONH_2 _Saveframe_category NMR_applied_experiment _Experiment_name 'APSY 5D-HACACONH' _Sample_label $sample_1 save_ save_APSY_5D-CBCACONH_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'APSY 5D-CBCACONH' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N 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' 0.0798 . M pH 6.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 'APSY 4D-HACANH' 'APSY 5D-HACACONH' 'APSY 5D-CBCACONH' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'hypothetical protein BACUNI_03114 from Bacteroides uniformis ATCC 8492' _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 GLY HA2 H 3.844 0.006 2 2 1 1 GLY HA3 H 3.879 0.006 2 3 1 1 GLY CA C 43.902 0.129 1 4 2 2 ALA HA H 4.290 0.006 1 5 2 2 ALA HB H 1.386 0.006 1 6 2 2 ALA CA C 53.589 0.129 1 7 2 2 ALA CB C 19.556 0.129 1 8 5 5 ASP H H 8.372 0.006 1 9 5 5 ASP HA H 4.622 0.006 1 10 5 5 ASP HB2 H 2.722 0.006 2 11 5 5 ASP HB3 H 2.636 0.006 2 12 5 5 ASP CA C 54.508 0.129 1 13 5 5 ASP CB C 41.375 0.129 1 14 5 5 ASP N N 116.992 0.129 1 15 6 6 ALA H H 7.984 0.006 1 16 6 6 ALA HA H 4.582 0.006 1 17 6 6 ALA HB H 1.352 0.006 1 18 6 6 ALA CA C 48.068 0.129 1 19 6 6 ALA CB C 18.765 0.129 1 20 6 6 ALA N N 124.275 0.129 1 21 7 7 PRO HA H 4.486 0.006 1 22 7 7 PRO HB2 H 2.301 0.006 2 23 7 7 PRO HB3 H 1.948 0.006 2 24 7 7 PRO HG2 H 2.031 0.006 1 25 7 7 PRO HG3 H 2.031 0.006 1 26 7 7 PRO HD2 H 3.633 0.006 2 27 7 7 PRO HD3 H 3.778 0.006 2 28 7 7 PRO CA C 63.406 0.129 1 29 7 7 PRO CB C 32.491 0.129 1 30 7 7 PRO CG C 27.899 0.129 1 31 7 7 PRO CD C 50.802 0.129 1 32 8 8 SER H H 8.424 0.006 1 33 8 8 SER HA H 4.483 0.006 1 34 8 8 SER HB2 H 3.921 0.006 2 35 8 8 SER HB3 H 3.895 0.006 2 36 8 8 SER CA C 58.635 0.129 1 37 8 8 SER CB C 64.447 0.129 1 38 8 8 SER N N 115.947 0.129 1 39 9 9 GLY H H 8.352 0.006 1 40 9 9 GLY HA2 H 3.894 0.006 2 41 9 9 GLY HA3 H 3.839 0.006 2 42 9 9 GLY CA C 45.804 0.129 1 43 9 9 GLY N N 109.902 0.129 1 44 10 10 GLU H H 8.071 0.006 1 45 10 10 GLU HA H 4.808 0.006 1 46 10 10 GLU HB2 H 1.861 0.006 2 47 10 10 GLU HB3 H 2.023 0.006 2 48 10 10 GLU HG2 H 2.225 0.006 1 49 10 10 GLU HG3 H 2.225 0.006 1 50 10 10 GLU CA C 53.481 0.129 1 51 10 10 GLU CB C 30.956 0.129 1 52 10 10 GLU CG C 35.974 0.129 1 53 10 10 GLU N N 119.364 0.129 1 54 11 11 PRO HA H 5.012 0.006 1 55 11 11 PRO HB2 H 2.122 0.006 2 56 11 11 PRO HB3 H 2.592 0.006 2 57 11 11 PRO HG2 H 1.979 0.006 2 58 11 11 PRO HG3 H 2.409 0.006 2 59 11 11 PRO HD2 H 3.958 0.006 2 60 11 11 PRO HD3 H 3.779 0.006 2 61 11 11 PRO CA C 63.350 0.129 1 62 11 11 PRO CB C 34.176 0.129 1 63 11 11 PRO CG C 29.249 0.129 1 64 11 11 PRO CD C 51.126 0.129 1 65 12 12 ASP H H 9.396 0.006 1 66 12 12 ASP HA H 5.030 0.006 1 67 12 12 ASP HB2 H 2.578 0.006 1 68 12 12 ASP HB3 H 2.648 0.006 2 69 12 12 ASP CA C 53.249 0.129 1 70 12 12 ASP CB C 45.006 0.129 1 71 12 12 ASP N N 122.007 0.129 1 72 13 13 VAL H H 8.402 0.006 1 73 13 13 VAL HA H 5.090 0.006 1 74 13 13 VAL HB H 1.609 0.006 1 75 13 13 VAL HG1 H 0.519 0.006 2 76 13 13 VAL HG2 H 0.340 0.006 2 77 13 13 VAL CA C 59.653 0.129 1 78 13 13 VAL CB C 35.347 0.129 1 79 13 13 VAL CG1 C 20.317 0.129 2 80 13 13 VAL CG2 C 22.056 0.129 2 81 13 13 VAL N N 120.517 0.129 1 82 14 14 THR H H 8.397 0.006 1 83 14 14 THR HA H 4.465 0.006 1 84 14 14 THR HB H 3.897 0.006 1 85 14 14 THR HG2 H 1.075 0.006 1 86 14 14 THR CA C 61.591 0.129 1 87 14 14 THR CB C 71.537 0.129 1 88 14 14 THR CG2 C 21.505 0.129 1 89 14 14 THR N N 122.388 0.129 1 90 15 15 ILE H H 8.628 0.006 1 91 15 15 ILE HA H 4.882 0.006 1 92 15 15 ILE HB H 1.636 0.006 1 93 15 15 ILE HG12 H 1.403 0.006 2 94 15 15 ILE HG13 H 0.807 0.006 2 95 15 15 ILE HG2 H 0.730 0.006 1 96 15 15 ILE HD1 H 0.727 0.006 1 97 15 15 ILE CA C 60.655 0.129 1 98 15 15 ILE CB C 40.004 0.129 1 99 15 15 ILE CG1 C 28.884 0.129 1 100 15 15 ILE CG2 C 17.798 0.129 1 101 15 15 ILE CD1 C 13.736 0.129 1 102 15 15 ILE N N 125.929 0.129 1 103 16 16 ARG H H 9.057 0.006 1 104 16 16 ARG HA H 4.662 0.006 1 105 16 16 ARG HB2 H 1.679 0.006 2 106 16 16 ARG HB3 H 1.617 0.006 2 107 16 16 ARG HG2 H 1.379 0.006 2 108 16 16 ARG HG3 H 1.212 0.006 2 109 16 16 ARG HD2 H 3.052 0.006 2 110 16 16 ARG HD3 H 2.965 0.006 2 111 16 16 ARG HH11 H 7.462 0.006 2 112 16 16 ARG HH12 H 7.462 0.006 2 113 16 16 ARG CA C 54.731 0.129 1 114 16 16 ARG CB C 33.731 0.129 1 115 16 16 ARG CG C 27.593 0.129 1 116 16 16 ARG CD C 43.709 0.129 1 117 16 16 ARG N N 125.332 0.129 1 118 17 17 GLN H H 8.508 0.006 1 119 17 17 GLN HA H 4.803 0.006 1 120 17 17 GLN HB2 H 1.977 0.006 2 121 17 17 GLN HB3 H 1.887 0.006 2 122 17 17 GLN HG2 H 2.241 0.006 1 123 17 17 GLN HG3 H 2.279 0.006 1 124 17 17 GLN HE21 H 7.285 0.006 2 125 17 17 GLN HE22 H 6.611 0.006 2 126 17 17 GLN CA C 55.241 0.129 1 127 17 17 GLN CB C 30.461 0.129 1 128 17 17 GLN CG C 33.928 0.129 1 129 17 17 GLN N N 121.044 0.129 1 130 17 17 GLN NE2 N 110.743 0.129 1 131 18 18 GLU H H 8.394 0.006 1 132 18 18 GLU HA H 4.529 0.006 1 133 18 18 GLU HB2 H 1.580 0.006 2 134 18 18 GLU HB3 H 1.885 0.006 2 135 18 18 GLU HG2 H 1.940 0.006 1 136 18 18 GLU HG3 H 1.940 0.006 1 137 18 18 GLU CA C 55.018 0.129 1 138 18 18 GLU CB C 31.654 0.129 1 139 18 18 GLU CG C 36.001 0.129 1 140 18 18 GLU N N 125.409 0.129 1 141 19 19 GLY H H 8.804 0.006 1 142 19 19 GLY HA2 H 3.648 0.006 2 143 19 19 GLY HA3 H 3.963 0.006 2 144 19 19 GLY CA C 47.887 0.129 1 145 19 19 GLY N N 114.286 0.129 1 146 20 20 ASP H H 8.519 0.006 1 147 20 20 ASP HA H 4.536 0.006 1 148 20 20 ASP HB2 H 2.821 0.006 2 149 20 20 ASP HB3 H 2.645 0.006 2 150 20 20 ASP CA C 54.019 0.129 1 151 20 20 ASP CB C 41.053 0.129 1 152 20 20 ASP N N 124.137 0.129 1 153 21 21 LYS H H 7.696 0.006 1 154 21 21 LYS HA H 4.648 0.006 1 155 21 21 LYS HB2 H 1.509 0.006 2 156 21 21 LYS HB3 H 1.409 0.006 2 157 21 21 LYS HG2 H 1.169 0.006 2 158 21 21 LYS HG3 H 1.114 0.006 2 159 21 21 LYS HD2 H 1.172 0.006 2 160 21 21 LYS HD3 H 1.287 0.006 2 161 21 21 LYS HE2 H 2.638 0.006 1 162 21 21 LYS HE3 H 2.638 0.006 1 163 21 21 LYS CA C 55.468 0.129 1 164 21 21 LYS CB C 34.941 0.129 1 165 21 21 LYS CG C 24.431 0.129 1 166 21 21 LYS CD C 29.558 0.129 1 167 21 21 LYS CE C 42.053 0.129 1 168 21 21 LYS N N 116.711 0.129 1 169 22 22 THR H H 7.994 0.006 1 170 22 22 THR HA H 4.541 0.006 1 171 22 22 THR HB H 3.844 0.006 1 172 22 22 THR HG2 H 1.049 0.006 1 173 22 22 THR CA C 62.936 0.129 1 174 22 22 THR CB C 70.275 0.129 1 175 22 22 THR CG2 C 22.385 0.129 1 176 22 22 THR N N 118.655 0.129 1 177 23 23 ILE H H 8.957 0.006 1 178 23 23 ILE HA H 4.699 0.006 1 179 23 23 ILE HB H 1.582 0.006 1 180 23 23 ILE HG12 H 1.094 0.006 2 181 23 23 ILE HG13 H 0.878 0.006 2 182 23 23 ILE HG2 H 0.661 0.006 1 183 23 23 ILE HD1 H 0.462 0.006 1 184 23 23 ILE CA C 59.119 0.129 1 185 23 23 ILE CB C 40.729 0.129 1 186 23 23 ILE CG1 C 27.896 0.129 1 187 23 23 ILE CG2 C 18.908 0.129 1 188 23 23 ILE CD1 C 14.013 0.129 1 189 23 23 ILE N N 126.114 0.129 1 190 24 24 GLN H H 8.932 0.006 1 191 24 24 GLN HA H 5.121 0.006 1 192 24 24 GLN HB2 H 1.941 0.006 2 193 24 24 GLN HB3 H 1.566 0.006 2 194 24 24 GLN HG2 H 2.018 0.006 2 195 24 24 GLN HG3 H 1.928 0.006 2 196 24 24 GLN HE21 H 6.974 0.006 2 197 24 24 GLN HE22 H 6.435 0.006 2 198 24 24 GLN CA C 53.653 0.129 1 199 24 24 GLN CB C 30.573 0.129 1 200 24 24 GLN CG C 34.419 0.129 1 201 24 24 GLN N N 123.560 0.129 1 202 24 24 GLN NE2 N 109.055 0.129 1 203 25 25 GLU H H 8.987 0.006 1 204 25 25 GLU HA H 4.462 0.006 1 205 25 25 GLU HB2 H 1.942 0.006 2 206 25 25 GLU HB3 H 1.657 0.006 2 207 25 25 GLU HG2 H 1.942 0.006 2 208 25 25 GLU HG3 H 2.138 0.006 2 209 25 25 GLU CA C 55.548 0.129 1 210 25 25 GLU CB C 32.644 0.129 1 211 25 25 GLU CG C 36.466 0.129 1 212 25 25 GLU N N 122.651 0.129 1 213 26 26 TYR H H 8.930 0.006 1 214 26 26 TYR HA H 4.756 0.006 1 215 26 26 TYR HB2 H 2.354 0.006 2 216 26 26 TYR HB3 H 2.200 0.006 2 217 26 26 TYR HD1 H 6.918 0.006 3 218 26 26 TYR HD2 H 6.918 0.006 3 219 26 26 TYR HE1 H 6.701 0.006 3 220 26 26 TYR HE2 H 6.701 0.006 3 221 26 26 TYR CA C 58.317 0.129 1 222 26 26 TYR CB C 38.543 0.129 1 223 26 26 TYR CD1 C 133.720 0.129 3 224 26 26 TYR CE1 C 117.923 0.129 3 225 26 26 TYR N N 124.044 0.129 1 226 27 27 ARG H H 8.496 0.006 1 227 27 27 ARG HA H 5.657 0.006 1 228 27 27 ARG HB2 H 1.755 0.006 2 229 27 27 ARG HB3 H 1.197 0.006 2 230 27 27 ARG HG2 H 0.943 0.006 2 231 27 27 ARG HG3 H 1.494 0.006 2 232 27 27 ARG HD2 H 3.083 0.006 2 233 27 27 ARG HD3 H 2.734 0.006 2 234 27 27 ARG HH11 H 7.418 0.006 2 235 27 27 ARG HH12 H 7.418 0.006 2 236 27 27 ARG CA C 53.860 0.129 1 237 27 27 ARG CB C 36.310 0.129 1 238 27 27 ARG CG C 29.970 0.129 1 239 27 27 ARG CD C 43.741 0.129 1 240 27 27 ARG N N 119.739 0.129 1 241 28 28 VAL H H 8.716 0.006 1 242 28 28 VAL HA H 4.526 0.006 1 243 28 28 VAL HB H 1.494 0.006 1 244 28 28 VAL HG1 H 0.031 0.006 2 245 28 28 VAL HG2 H 0.790 0.006 2 246 28 28 VAL CA C 60.002 0.129 1 247 28 28 VAL CB C 34.889 0.129 1 248 28 28 VAL CG1 C 20.385 0.129 2 249 28 28 VAL CG2 C 18.947 0.129 2 250 28 28 VAL N N 115.698 0.129 1 251 29 29 ASN H H 9.605 0.006 1 252 29 29 ASN HA H 4.309 0.006 1 253 29 29 ASN HB2 H 3.043 0.006 2 254 29 29 ASN HB3 H 2.733 0.006 2 255 29 29 ASN HD21 H 7.348 0.006 2 256 29 29 ASN HD22 H 6.802 0.006 2 257 29 29 ASN CA C 54.385 0.129 1 258 29 29 ASN CB C 38.270 0.129 1 259 29 29 ASN N N 128.827 0.129 1 260 29 29 ASN ND2 N 111.407 0.129 1 261 30 30 GLY H H 8.784 0.006 1 262 30 30 GLY HA2 H 3.539 0.006 2 263 30 30 GLY HA3 H 4.283 0.006 2 264 30 30 GLY CA C 45.901 0.129 1 265 30 30 GLY N N 103.111 0.129 1 266 31 31 PHE H H 8.191 0.006 1 267 31 31 PHE HA H 4.529 0.006 1 268 31 31 PHE HB2 H 2.942 0.006 2 269 31 31 PHE HB3 H 3.432 0.006 2 270 31 31 PHE HD1 H 7.114 0.006 3 271 31 31 PHE HD2 H 7.114 0.006 3 272 31 31 PHE HE1 H 6.906 0.006 3 273 31 31 PHE HE2 H 6.906 0.006 3 274 31 31 PHE CA C 57.924 0.129 1 275 31 31 PHE CB C 40.207 0.129 1 276 31 31 PHE CD2 C 132.847 0.129 3 277 31 31 PHE CE2 C 131.080 0.129 3 278 31 31 PHE N N 123.693 0.129 1 279 32 32 LEU H H 8.171 0.006 1 280 32 32 LEU HA H 4.427 0.006 1 281 32 32 LEU HB2 H 1.736 0.006 2 282 32 32 LEU HB3 H 1.097 0.006 2 283 32 32 LEU HG H 1.252 0.006 1 284 32 32 LEU HD1 H 0.750 0.006 2 285 32 32 LEU HD2 H 0.740 0.006 2 286 32 32 LEU CA C 55.517 0.129 1 287 32 32 LEU CB C 42.468 0.129 1 288 32 32 LEU CG C 27.547 0.129 1 289 32 32 LEU CD1 C 26.695 0.129 2 290 32 32 LEU CD2 C 24.616 0.129 2 291 32 32 LEU N N 130.348 0.129 1 292 33 33 TYR H H 8.415 0.006 1 293 33 33 TYR HA H 4.557 0.006 1 294 33 33 TYR HB2 H 2.599 0.006 2 295 33 33 TYR HB3 H 2.046 0.006 2 296 33 33 TYR HD1 H 7.054 0.006 3 297 33 33 TYR HD2 H 7.054 0.006 3 298 33 33 TYR HE1 H 6.698 0.006 3 299 33 33 TYR HE2 H 6.698 0.006 3 300 33 33 TYR CA C 56.404 0.129 1 301 33 33 TYR CB C 39.131 0.129 1 302 33 33 TYR CD1 C 135.217 0.129 3 303 33 33 TYR CE1 C 117.899 0.129 3 304 33 33 TYR N N 124.923 0.129 1 305 34 34 ALA H H 7.399 0.006 1 306 34 34 ALA HA H 5.528 0.006 1 307 34 34 ALA HB H 1.438 0.006 1 308 34 34 ALA CA C 52.196 0.129 1 309 34 34 ALA CB C 22.633 0.129 1 310 34 34 ALA N N 120.211 0.129 1 311 35 35 ILE H H 9.224 0.006 1 312 35 35 ILE HA H 5.157 0.006 1 313 35 35 ILE HB H 1.554 0.006 1 314 35 35 ILE HG12 H 0.854 0.006 2 315 35 35 ILE HG13 H 1.376 0.006 2 316 35 35 ILE HG2 H 0.696 0.006 1 317 35 35 ILE HD1 H 0.369 0.006 1 318 35 35 ILE CA C 60.000 0.129 1 319 35 35 ILE CB C 43.639 0.129 1 320 35 35 ILE CG1 C 28.982 0.129 1 321 35 35 ILE CG2 C 19.650 0.129 1 322 35 35 ILE CD1 C 15.308 0.129 1 323 35 35 ILE N N 118.197 0.129 1 324 36 36 LYS H H 9.708 0.006 1 325 36 36 LYS HA H 4.204 0.006 1 326 36 36 LYS HB2 H 1.403 0.006 2 327 36 36 LYS HB3 H 1.682 0.006 2 328 36 36 LYS HG2 H 0.033 0.006 2 329 36 36 LYS HG3 H 0.608 0.006 2 330 36 36 LYS HD2 H 1.435 0.006 2 331 36 36 LYS HD3 H 1.345 0.006 2 332 36 36 LYS HE2 H 2.551 0.006 1 333 36 36 LYS HE3 H 2.551 0.006 1 334 36 36 LYS CA C 55.245 0.129 1 335 36 36 LYS CB C 36.092 0.129 1 336 36 36 LYS CG C 25.016 0.129 1 337 36 36 LYS CD C 30.328 0.129 1 338 36 36 LYS CE C 42.146 0.129 1 339 36 36 LYS N N 127.872 0.129 1 340 37 37 VAL H H 8.551 0.006 1 341 37 37 VAL HA H 4.043 0.006 1 342 37 37 VAL HB H 2.069 0.006 1 343 37 37 VAL HG1 H 0.499 0.006 2 344 37 37 VAL HG2 H 0.472 0.006 2 345 37 37 VAL CA C 61.840 0.129 1 346 37 37 VAL CB C 32.523 0.129 1 347 37 37 VAL CG1 C 21.594 0.129 2 348 37 37 VAL CG2 C 21.548 0.129 2 349 37 37 VAL N N 128.005 0.129 1 350 38 38 VAL H H 8.668 0.006 1 351 38 38 VAL HA H 4.277 0.006 1 352 38 38 VAL HB H 2.069 0.006 1 353 38 38 VAL HG1 H 0.649 0.006 2 354 38 38 VAL HG2 H 0.791 0.006 2 355 38 38 VAL CA C 59.287 0.129 1 356 38 38 VAL CB C 32.568 0.129 1 357 38 38 VAL CG1 C 20.450 0.129 2 358 38 38 VAL CG2 C 21.880 0.129 2 359 38 38 VAL N N 125.034 0.129 1 360 39 39 PRO HA H 4.565 0.006 1 361 39 39 PRO HB2 H 2.186 0.006 2 362 39 39 PRO HB3 H 1.888 0.006 2 363 39 39 PRO HG2 H 1.772 0.006 1 364 39 39 PRO HG3 H 1.772 0.006 1 365 39 39 PRO HD2 H 3.391 0.006 2 366 39 39 PRO HD3 H 3.642 0.006 2 367 39 39 PRO CA C 62.202 0.129 1 368 39 39 PRO CB C 32.887 0.129 1 369 39 39 PRO CG C 27.417 0.129 1 370 39 39 PRO CD C 51.605 0.129 1 371 40 40 LYS H H 8.275 0.006 1 372 40 40 LYS HA H 3.877 0.006 1 373 40 40 LYS HB2 H 1.736 0.006 2 374 40 40 LYS HB3 H 1.510 0.006 2 375 40 40 LYS HG2 H 1.046 0.006 2 376 40 40 LYS HG3 H 1.201 0.006 2 377 40 40 LYS HD2 H 1.581 0.006 1 378 40 40 LYS HD3 H 1.581 0.006 1 379 40 40 LYS HE2 H 2.879 0.006 1 380 40 40 LYS HE3 H 2.879 0.006 1 381 40 40 LYS CA C 58.950 0.129 1 382 40 40 LYS CB C 32.988 0.129 1 383 40 40 LYS CG C 25.245 0.129 1 384 40 40 LYS CD C 29.471 0.129 1 385 40 40 LYS CE C 42.559 0.129 1 386 40 40 LYS N N 121.622 0.129 1 387 41 41 HIS H H 8.040 0.006 1 388 41 41 HIS HA H 4.795 0.006 1 389 41 41 HIS HB2 H 3.169 0.006 2 390 41 41 HIS HB3 H 3.020 0.006 2 391 41 41 HIS HD2 H 7.138 0.006 1 392 41 41 HIS HE1 H 8.181 0.006 1 393 41 41 HIS CA C 54.904 0.129 1 394 41 41 HIS CB C 30.835 0.129 1 395 41 41 HIS CD2 C 120.969 0.129 1 396 41 41 HIS CE1 C 137.811 0.129 1 397 41 41 HIS N N 114.012 0.129 1 398 42 42 GLY H H 7.966 0.006 1 399 42 42 GLY HA2 H 3.983 0.006 2 400 42 42 GLY HA3 H 4.164 0.006 2 401 42 42 GLY CA C 44.482 0.129 1 402 42 42 GLY N N 109.068 0.129 1 403 43 43 LYS H H 8.209 0.006 1 404 43 43 LYS HA H 4.680 0.006 1 405 43 43 LYS HB2 H 1.781 0.006 2 406 43 43 LYS HB3 H 1.903 0.006 2 407 43 43 LYS HG2 H 1.597 0.006 1 408 43 43 LYS HG3 H 1.597 0.006 1 409 43 43 LYS HD2 H 1.775 0.006 1 410 43 43 LYS HD3 H 1.775 0.006 1 411 43 43 LYS HE2 H 3.078 0.006 1 412 43 43 LYS HE3 H 3.078 0.006 1 413 43 43 LYS CA C 54.392 0.129 1 414 43 43 LYS CB C 33.511 0.129 1 415 43 43 LYS CG C 25.269 0.129 1 416 43 43 LYS CD C 29.752 0.129 1 417 43 43 LYS CE C 42.736 0.129 1 418 43 43 LYS N N 120.287 0.129 1 419 44 44 PRO HA H 5.013 0.006 1 420 44 44 PRO HB2 H 2.166 0.006 2 421 44 44 PRO HB3 H 1.587 0.006 2 422 44 44 PRO HG2 H 2.065 0.006 1 423 44 44 PRO HG3 H 2.065 0.006 1 424 44 44 PRO HD2 H 3.641 0.006 2 425 44 44 PRO HD3 H 4.034 0.006 2 426 44 44 PRO CA C 62.744 0.129 1 427 44 44 PRO CB C 33.747 0.129 1 428 44 44 PRO CG C 28.071 0.129 1 429 44 44 PRO CD C 51.134 0.129 1 430 45 45 TYR H H 8.176 0.006 1 431 45 45 TYR HA H 4.897 0.006 1 432 45 45 TYR HB2 H 3.077 0.006 2 433 45 45 TYR HB3 H 2.998 0.006 2 434 45 45 TYR HD1 H 6.903 0.006 3 435 45 45 TYR HD2 H 6.903 0.006 3 436 45 45 TYR HE1 H 6.527 0.006 3 437 45 45 TYR HE2 H 6.527 0.006 3 438 45 45 TYR CA C 56.387 0.129 1 439 45 45 TYR CB C 40.574 0.129 1 440 45 45 TYR CD2 C 134.293 0.129 3 441 45 45 TYR CE2 C 117.705 0.129 3 442 45 45 TYR N N 115.140 0.129 1 443 46 46 PHE H H 8.607 0.006 1 444 46 46 PHE HA H 5.662 0.006 1 445 46 46 PHE HB2 H 2.734 0.006 2 446 46 46 PHE HB3 H 2.631 0.006 2 447 46 46 PHE HD1 H 7.023 0.006 3 448 46 46 PHE HD2 H 7.023 0.006 3 449 46 46 PHE CA C 56.395 0.129 1 450 46 46 PHE CB C 43.736 0.129 1 451 46 46 PHE CD1 C 131.579 0.129 3 452 46 46 PHE N N 115.001 0.129 1 453 47 47 LEU H H 9.631 0.006 1 454 47 47 LEU HA H 5.339 0.006 1 455 47 47 LEU HB2 H 1.199 0.006 2 456 47 47 LEU HB3 H 1.690 0.006 2 457 47 47 LEU HG H 1.639 0.006 1 458 47 47 LEU HD1 H 0.831 0.006 2 459 47 47 LEU HD2 H 0.716 0.006 2 460 47 47 LEU CA C 54.116 0.129 1 461 47 47 LEU CB C 44.357 0.129 1 462 47 47 LEU CG C 28.122 0.129 1 463 47 47 LEU CD1 C 25.538 0.129 2 464 47 47 LEU CD2 C 26.565 0.129 2 465 47 47 LEU N N 121.747 0.129 1 466 48 48 VAL H H 9.334 0.006 1 467 48 48 VAL HA H 4.476 0.006 1 468 48 48 VAL HB H 1.312 0.006 1 469 48 48 VAL HG1 H 0.661 0.006 2 470 48 48 VAL HG2 H 0.311 0.006 2 471 48 48 VAL CA C 61.559 0.129 1 472 48 48 VAL CB C 35.232 0.129 1 473 48 48 VAL CG1 C 21.301 0.129 2 474 48 48 VAL CG2 C 21.077 0.129 2 475 48 48 VAL N N 122.850 0.129 1 476 49 49 ARG H H 8.451 0.006 1 477 49 49 ARG HA H 3.045 0.006 1 478 49 49 ARG HB2 H 1.270 0.006 2 479 49 49 ARG HB3 H 1.869 0.006 2 480 49 49 ARG HG2 H 1.736 0.006 2 481 49 49 ARG HG3 H 1.543 0.006 2 482 49 49 ARG HD2 H 2.744 0.006 2 483 49 49 ARG HD3 H 2.228 0.006 2 484 49 49 ARG HH11 H 7.086 0.006 2 485 49 49 ARG HH12 H 7.086 0.006 2 486 49 49 ARG CA C 56.623 0.129 1 487 49 49 ARG CB C 31.326 0.129 1 488 49 49 ARG CG C 27.323 0.129 1 489 49 49 ARG CD C 42.674 0.129 1 490 49 49 ARG N N 129.488 0.129 1 491 50 50 ALA H H 8.524 0.006 1 492 50 50 ALA HA H 4.418 0.006 1 493 50 50 ALA HB H 1.297 0.006 1 494 50 50 ALA CA C 51.502 0.129 1 495 50 50 ALA CB C 20.364 0.129 1 496 50 50 ALA N N 131.016 0.129 1 497 51 51 ASP H H 8.597 0.006 1 498 51 51 ASP HA H 4.413 0.006 1 499 51 51 ASP HB2 H 2.586 0.006 2 500 51 51 ASP HB3 H 2.772 0.006 2 501 51 51 ASP CA C 54.301 0.129 1 502 51 51 ASP CB C 41.710 0.129 1 503 51 51 ASP N N 112.516 0.129 1 504 52 52 GLY H H 8.378 0.006 1 505 52 52 GLY HA2 H 4.541 0.006 2 506 52 52 GLY HA3 H 4.034 0.006 2 507 52 52 GLY CA C 45.499 0.129 1 508 52 52 GLY N N 106.147 0.129 1 509 53 53 SER H H 8.677 0.006 1 510 53 53 SER HA H 4.439 0.006 1 511 53 53 SER HB2 H 3.995 0.006 2 512 53 53 SER HB3 H 3.896 0.006 2 513 53 53 SER CA C 60.282 0.129 1 514 53 53 SER CB C 64.175 0.129 1 515 53 53 SER N N 115.000 0.129 1 516 54 54 ASP H H 8.364 0.006 1 517 54 54 ASP HA H 4.595 0.006 1 518 54 54 ASP HB2 H 2.638 0.006 2 519 54 54 ASP HB3 H 2.724 0.006 2 520 54 54 ASP CA C 55.689 0.129 1 521 54 54 ASP CB C 41.326 0.129 1 522 54 54 ASP N N 119.220 0.129 1 523 55 55 GLY H H 7.801 0.006 1 524 55 55 GLY HA2 H 3.546 0.006 2 525 55 55 GLY HA3 H 3.874 0.006 2 526 55 55 GLY CA C 47.210 0.129 1 527 55 55 GLY N N 107.460 0.129 1 528 56 56 ASN H H 7.919 0.006 1 529 56 56 ASN HA H 4.997 0.006 1 530 56 56 ASN HB2 H 2.256 0.006 2 531 56 56 ASN HB3 H 2.596 0.006 2 532 56 56 ASN HD21 H 7.750 0.006 2 533 56 56 ASN HD22 H 6.985 0.006 2 534 56 56 ASN CA C 53.235 0.129 1 535 56 56 ASN CB C 41.540 0.129 1 536 56 56 ASN N N 116.076 0.129 1 537 56 56 ASN ND2 N 114.616 0.129 1 538 57 57 PHE H H 9.203 0.006 1 539 57 57 PHE HA H 5.043 0.006 1 540 57 57 PHE HB2 H 2.658 0.006 2 541 57 57 PHE HB3 H 2.515 0.006 2 542 57 57 PHE HD1 H 6.830 0.006 3 543 57 57 PHE HD2 H 6.830 0.006 3 544 57 57 PHE CA C 56.786 0.129 1 545 57 57 PHE CB C 44.374 0.129 1 546 57 57 PHE CD2 C 132.163 0.129 3 547 57 57 PHE N N 118.405 0.129 1 548 58 58 ILE H H 9.222 0.006 1 549 58 58 ILE HA H 4.507 0.006 1 550 58 58 ILE HB H 1.447 0.006 1 551 58 58 ILE HG12 H 1.448 0.006 2 552 58 58 ILE HG13 H 1.018 0.006 2 553 58 58 ILE HG2 H 0.969 0.006 1 554 58 58 ILE HD1 H 0.821 0.006 1 555 58 58 ILE CA C 60.493 0.129 1 556 58 58 ILE CB C 42.447 0.129 1 557 58 58 ILE CG1 C 28.176 0.129 1 558 58 58 ILE CG2 C 19.384 0.129 1 559 58 58 ILE CD1 C 14.645 0.129 1 560 58 58 ILE N N 118.503 0.129 1 561 59 59 ARG H H 9.298 0.006 1 562 59 59 ARG HA H 5.111 0.006 1 563 59 59 ARG HB2 H 2.066 0.006 2 564 59 59 ARG HB3 H 1.664 0.006 2 565 59 59 ARG HG2 H 1.646 0.006 1 566 59 59 ARG HG3 H 1.646 0.006 1 567 59 59 ARG HD2 H 2.891 0.006 2 568 59 59 ARG HD3 H 2.783 0.006 2 569 59 59 ARG HE H 8.688 0.006 1 570 59 59 ARG CA C 55.839 0.129 1 571 59 59 ARG CB C 32.157 0.129 1 572 59 59 ARG CG C 28.287 0.129 1 573 59 59 ARG CD C 43.760 0.129 1 574 59 59 ARG N N 126.283 0.129 1 575 60 60 SER H H 9.698 0.006 1 576 60 60 SER HA H 3.887 0.006 1 577 60 60 SER HB2 H 3.739 0.006 2 578 60 60 SER HB3 H 4.351 0.006 2 579 60 60 SER CA C 62.373 0.129 1 580 60 60 SER CB C 62.777 0.129 1 581 60 60 SER N N 119.913 0.129 1 582 61 61 ASP H H 8.769 0.006 1 583 61 61 ASP HA H 4.764 0.006 1 584 61 61 ASP HB2 H 2.776 0.006 2 585 61 61 ASP HB3 H 2.943 0.006 2 586 61 61 ASP CA C 53.789 0.129 1 587 61 61 ASP CB C 40.082 0.129 1 588 61 61 ASP N N 117.504 0.129 1 589 62 62 GLN H H 7.467 0.006 1 590 62 62 GLN HA H 4.779 0.006 1 591 62 62 GLN HB2 H 2.086 0.006 2 592 62 62 GLN HB3 H 1.744 0.006 2 593 62 62 GLN HG2 H 2.298 0.006 2 594 62 62 GLN HG3 H 2.206 0.006 2 595 62 62 GLN HE21 H 6.721 0.006 2 596 62 62 GLN HE22 H 6.649 0.006 2 597 62 62 GLN CA C 54.066 0.129 1 598 62 62 GLN CB C 30.309 0.129 1 599 62 62 GLN CG C 33.759 0.129 1 600 62 62 GLN N N 118.595 0.129 1 601 62 62 GLN NE2 N 109.979 0.129 1 602 63 63 PRO HA H 4.662 0.006 1 603 63 63 PRO HB2 H 2.222 0.006 2 604 63 63 PRO HB3 H 2.039 0.006 2 605 63 63 PRO HG2 H 1.761 0.006 2 606 63 63 PRO HG3 H 1.351 0.006 2 607 63 63 PRO HD2 H 3.666 0.006 2 608 63 63 PRO HD3 H 3.496 0.006 2 609 63 63 PRO CB C 32.293 0.129 1 610 63 63 PRO CG C 27.839 0.129 1 611 63 63 PRO CD C 50.300 0.129 1 612 64 64 ASP H H 8.389 0.006 1 613 64 64 ASP HA H 4.662 0.006 1 614 64 64 ASP HB2 H 2.636 0.006 2 615 64 64 ASP HB3 H 2.721 0.006 2 616 64 64 ASP CA C 54.449 0.129 1 617 64 64 ASP CB C 41.201 0.129 1 618 64 64 ASP N N 116.697 0.129 1 619 65 65 LYS H H 7.592 0.006 1 620 65 65 LYS HA H 4.547 0.006 1 621 65 65 LYS HB2 H 1.739 0.006 2 622 65 65 LYS HB3 H 1.836 0.006 2 623 65 65 LYS HG2 H 1.338 0.006 2 624 65 65 LYS HG3 H 1.302 0.006 2 625 65 65 LYS HD2 H 1.619 0.006 1 626 65 65 LYS HD3 H 1.619 0.006 1 627 65 65 LYS HE2 H 2.933 0.006 1 628 65 65 LYS HE3 H 2.933 0.006 1 629 65 65 LYS CA C 55.469 0.129 1 630 65 65 LYS CB C 34.796 0.129 1 631 65 65 LYS CG C 25.022 0.129 1 632 65 65 LYS CD C 29.416 0.129 1 633 65 65 LYS CE C 42.675 0.129 1 634 65 65 LYS N N 119.781 0.129 1 635 66 66 LEU H H 8.300 0.006 1 636 66 66 LEU HA H 4.708 0.006 1 637 66 66 LEU HB2 H 1.116 0.006 2 638 66 66 LEU HB3 H 1.627 0.006 2 639 66 66 LEU HG H 1.530 0.006 1 640 66 66 LEU HD1 H 0.733 0.006 1 641 66 66 LEU HD2 H 0.733 0.006 1 642 66 66 LEU CA C 54.496 0.129 1 643 66 66 LEU CB C 44.010 0.129 1 644 66 66 LEU CG C 27.553 0.129 1 645 66 66 LEU CD2 C 24.386 0.129 2 646 66 66 LEU N N 125.131 0.129 1 647 67 67 ILE H H 9.427 0.006 1 648 67 67 ILE HA H 4.447 0.006 1 649 67 67 ILE HB H 1.629 0.006 1 650 67 67 ILE HG12 H 1.389 0.006 2 651 67 67 ILE HG13 H 0.972 0.006 2 652 67 67 ILE HG2 H 0.970 0.006 1 653 67 67 ILE HD1 H 0.683 0.006 1 654 67 67 ILE CA C 57.824 0.129 1 655 67 67 ILE CB C 40.744 0.129 1 656 67 67 ILE CG1 C 27.267 0.129 1 657 67 67 ILE CG2 C 19.350 0.129 1 658 67 67 ILE CD1 C 14.295 0.129 1 659 67 67 ILE N N 124.524 0.129 1 660 68 68 PRO HA H 4.649 0.006 1 661 68 68 PRO HB2 H 1.763 0.006 1 662 68 68 PRO HB3 H 1.763 0.006 1 663 68 68 PRO HG2 H 1.910 0.006 2 664 68 68 PRO HG3 H 1.996 0.006 2 665 68 68 PRO HD2 H 3.481 0.006 2 666 68 68 PRO HD3 H 3.648 0.006 2 667 68 68 PRO CB C 32.644 0.129 1 668 68 68 PRO CG C 27.372 0.129 1 669 68 68 PRO CD C 50.668 0.129 1 670 69 69 GLN H H 8.386 0.006 1 671 69 69 GLN HA H 3.730 0.006 1 672 69 69 GLN HB2 H 2.299 0.006 2 673 69 69 GLN HB3 H 2.136 0.006 2 674 69 69 GLN HG2 H 2.286 0.006 2 675 69 69 GLN HG3 H 2.138 0.006 2 676 69 69 GLN HE21 H 7.362 0.006 2 677 69 69 GLN HE22 H 7.304 0.006 2 678 69 69 GLN CA C 59.447 0.129 1 679 69 69 GLN CB C 28.819 0.129 1 680 69 69 GLN CG C 33.846 0.129 1 681 69 69 GLN N N 119.126 0.129 1 682 69 69 GLN NE2 N 109.965 0.129 1 683 70 70 TRP H H 6.972 0.006 1 684 70 70 TRP HA H 4.525 0.006 1 685 70 70 TRP HB2 H 3.302 0.006 2 686 70 70 TRP HB3 H 3.442 0.006 2 687 70 70 TRP HD1 H 7.314 0.006 1 688 70 70 TRP HE1 H 10.378 0.006 1 689 70 70 TRP HE3 H 7.570 0.006 1 690 70 70 TRP HZ2 H 7.515 0.006 1 691 70 70 TRP HZ3 H 7.250 0.006 1 692 70 70 TRP HH2 H 7.198 0.006 1 693 70 70 TRP CA C 58.197 0.129 1 694 70 70 TRP CB C 28.016 0.129 1 695 70 70 TRP CD1 C 128.062 0.129 1 696 70 70 TRP CE3 C 120.845 0.129 1 697 70 70 TRP CZ2 C 115.600 0.129 1 698 70 70 TRP CZ3 C 125.768 0.129 1 699 70 70 TRP CH2 C 123.178 0.129 1 700 70 70 TRP N N 112.076 0.129 1 701 70 70 TRP NE1 N 130.633 0.129 1 702 71 71 GLU H H 7.386 0.006 1 703 71 71 GLU HA H 4.249 0.006 1 704 71 71 GLU HB2 H 1.902 0.006 2 705 71 71 GLU HB3 H 1.302 0.006 2 706 71 71 GLU HG2 H 1.902 0.006 2 707 71 71 GLU HG3 H 1.802 0.006 2 708 71 71 GLU CA C 56.654 0.129 1 709 71 71 GLU CB C 30.938 0.129 1 710 71 71 GLU CG C 36.678 0.129 1 711 71 71 GLU N N 119.388 0.129 1 712 72 72 ILE H H 6.754 0.006 1 713 72 72 ILE HA H 3.324 0.006 1 714 72 72 ILE HB H 1.170 0.006 1 715 72 72 ILE HG12 H 0.607 0.006 2 716 72 72 ILE HG13 H 0.414 0.006 2 717 72 72 ILE HG2 H 0.079 0.006 1 718 72 72 ILE HD1 H -0.052 0.006 1 719 72 72 ILE CA C 64.205 0.129 1 720 72 72 ILE CB C 38.012 0.129 1 721 72 72 ILE CG1 C 25.715 0.129 1 722 72 72 ILE CG2 C 17.740 0.129 1 723 72 72 ILE CD1 C 14.235 0.129 1 724 72 72 ILE N N 115.759 0.129 1 725 73 73 PHE H H 7.388 0.006 1 726 73 73 PHE HA H 4.248 0.006 1 727 73 73 PHE HB2 H 2.597 0.006 2 728 73 73 PHE HB3 H 3.046 0.006 2 729 73 73 PHE HD1 H 7.041 0.006 3 730 73 73 PHE HD2 H 7.041 0.006 3 731 73 73 PHE CA C 56.514 0.129 1 732 73 73 PHE CB C 38.479 0.129 1 733 73 73 PHE CD2 C 131.904 0.129 3 734 73 73 PHE N N 115.942 0.129 1 735 74 74 SER H H 7.203 0.006 1 736 74 74 SER HA H 4.358 0.006 1 737 74 74 SER HB2 H 3.787 0.006 2 738 74 74 SER HB3 H 3.762 0.006 2 739 74 74 SER CA C 58.265 0.129 1 740 74 74 SER CB C 63.783 0.129 1 741 74 74 SER N N 114.787 0.129 1 742 75 75 TRP H H 7.370 0.006 1 743 75 75 TRP HA H 4.483 0.006 1 744 75 75 TRP HB2 H 3.294 0.006 2 745 75 75 TRP HB3 H 3.115 0.006 2 746 75 75 TRP HD1 H 7.124 0.006 1 747 75 75 TRP HE1 H 9.975 0.006 1 748 75 75 TRP HE3 H 7.562 0.006 1 749 75 75 TRP HZ2 H 7.265 0.006 1 750 75 75 TRP HZ3 H 6.944 0.006 1 751 75 75 TRP HH2 H 6.976 0.006 1 752 75 75 TRP CA C 58.454 0.129 1 753 75 75 TRP CB C 30.467 0.129 1 754 75 75 TRP CD1 C 127.318 0.129 1 755 75 75 TRP CE3 C 121.809 0.129 1 756 75 75 TRP CZ2 C 114.631 0.129 1 757 75 75 TRP CZ3 C 124.343 0.129 1 758 75 75 TRP CH2 C 121.993 0.129 1 759 75 75 TRP N N 127.156 0.129 1 760 75 75 TRP NE1 N 128.064 0.129 1 stop_ save_