data_19667 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the carboxyterminal domain of NusG from Mycobacterium tuberculosis ; _BMRB_accession_number 19667 _BMRB_flat_file_name bmr19667.str _Entry_type original _Submission_date 2013-12-09 _Accession_date 2013-12-09 _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 Strauss Martin . . 2 Schweimer Kristian . . 3 Roesch Paul . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 356 "13C chemical shifts" 263 "15N chemical shifts" 60 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-01-27 original author . stop_ _Original_release_date 2014-01-27 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the carboxyterminal domain of NusG from mycobacterium tuberculosis' _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 Strauss Martin . . 2 Schweimer Kristian . . 3 Roesch Paul . . 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 'carboxyterminal domain of NusG' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'carboxyterminal domain of NusG' $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 6711.688 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 62 _Mol_residue_sequence ; GRPVVEVDYEVGESVTVMDG PFATLPATISEVNAEQQKLK VLVSIFGRETPVELTFGQVS KI ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ARG 3 PRO 4 VAL 5 VAL 6 GLU 7 VAL 8 ASP 9 TYR 10 GLU 11 VAL 12 GLY 13 GLU 14 SER 15 VAL 16 THR 17 VAL 18 MET 19 ASP 20 GLY 21 PRO 22 PHE 23 ALA 24 THR 25 LEU 26 PRO 27 ALA 28 THR 29 ILE 30 SER 31 GLU 32 VAL 33 ASN 34 ALA 35 GLU 36 GLN 37 GLN 38 LYS 39 LEU 40 LYS 41 VAL 42 LEU 43 VAL 44 SER 45 ILE 46 PHE 47 GLY 48 ARG 49 GLU 50 THR 51 PRO 52 VAL 53 GLU 54 LEU 55 THR 56 PHE 57 GLY 58 GLN 59 VAL 60 SER 61 LYS 62 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-05 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 2MI6 "Solution Structure Of The Carboxy Terminal Domain Of Nusg From Mycobacterium Tuberculosis" 100.00 62 100.00 100.00 2.04e-34 DBJ BAH24951 "transcription antitermination protein [Mycobacterium bovis BCG str. Tokyo 172]" 98.39 238 100.00 100.00 2.54e-32 DBJ BAL64520 "transcription antitermination protein [Mycobacterium tuberculosis str. Erdman = ATCC 35801]" 98.39 238 100.00 100.00 2.54e-32 DBJ BAQ04534 "transcription anti termination protein [Mycobacterium tuberculosis str. Kurono]" 98.39 238 100.00 100.00 2.54e-32 DBJ GAA44419 "transcription antitermination protein [Mycobacterium tuberculosis NCGM2209]" 98.39 238 100.00 100.00 2.54e-32 EMBL CAL70674 "Probable transcription antitermination protein nusG [Mycobacterium bovis BCG str. Pasteur 1173P2]" 98.39 238 100.00 100.00 2.54e-32 EMBL CCC25720 "putative transcription antitermination protein NUSG [Mycobacterium africanum GM041182]" 98.39 238 100.00 100.00 2.54e-32 EMBL CCC42978 "putative transcription antitermination protein NUSG [Mycobacterium canettii CIPT 140010059]" 98.39 238 100.00 100.00 2.54e-32 EMBL CCC63246 "probable transcription antitermination protein nusG [Mycobacterium bovis BCG str. Moreau RDJ]" 98.39 238 100.00 100.00 2.54e-32 EMBL CCE36182 "nusG [Mycobacterium tuberculosis UT205]" 98.39 238 100.00 100.00 2.54e-32 GB AAK44893 "transcription antitermination protein NusG [Mycobacterium tuberculosis CDC1551]" 98.39 238 100.00 100.00 2.54e-32 GB ABQ72374 "transcription antitermination protein NusG [Mycobacterium tuberculosis H37Ra]" 98.39 238 100.00 100.00 2.54e-32 GB ABR04995 "transcription antitermination protein nusG [Mycobacterium tuberculosis F11]" 98.39 238 100.00 100.00 2.54e-32 GB ACT23685 "transcription antitermination protein nusG [Mycobacterium tuberculosis KZN 1435]" 98.39 238 100.00 100.00 2.54e-32 GB AEB02783 "transcription antitermination protein nusG [Mycobacterium tuberculosis KZN 4207]" 98.39 238 100.00 100.00 2.54e-32 REF NP_215153 "transcription termination/antitermination protein NusG [Mycobacterium tuberculosis H37Rv]" 98.39 238 100.00 100.00 2.54e-32 REF NP_854316 "transcription antitermination protein NusG [Mycobacterium bovis AF2122/97]" 98.39 238 100.00 100.00 2.54e-32 REF WP_003403288 "MULTISPECIES: transcription termination/antitermination protein NusG [Mycobacterium tuberculosis complex]" 98.39 238 100.00 100.00 2.54e-32 REF WP_023349453 "transcription termination/antitermination protein NusG [Mycobacterium bovis]" 98.39 238 100.00 100.00 2.62e-32 REF WP_023370810 "transcription termination/antitermination factor NusG [Mycobacterium kansasii]" 98.39 238 98.36 98.36 2.20e-31 SP P65590 "RecName: Full=Transcription termination/antitermination protein NusG" 98.39 238 100.00 100.00 2.54e-32 SP P9WIU8 "RecName: Full=Transcription termination/antitermination protein NusG" 98.39 238 100.00 100.00 2.54e-32 SP P9WIU9 "RecName: Full=Transcription termination/antitermination protein NusG" 98.39 238 100.00 100.00 2.54e-32 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 'Mycobacterium tuberculosis' 1773 Bacteria . Mycobacterium tuberculosis 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(DE3) pET101/D-TOPO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.1 mM 13C 15N MtNusG-CTD in 25 mM HEPES, 150mM NaCl pH7.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1.1 mM '[U-95% 13C; U-90% 15N]' HEPES 25 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'NMR data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_AV800 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_CCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '25 mM HEPES, 150 mM NaCl pH7.5' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.5 . 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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HNCO' 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 'carboxyterminal domain of NusG' _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 2 2 ARG HA H 4.67 0.03 1 2 2 2 ARG HB2 H 1.89 0.03 2 3 2 2 ARG HB3 H 1.74 0.03 2 4 2 2 ARG HG2 H 1.72 0.03 2 5 2 2 ARG HG3 H 1.68 0.03 2 6 2 2 ARG HD2 H 3.25 0.03 2 7 2 2 ARG HD3 H 3.25 0.03 2 8 2 2 ARG CA C 54.25 0.20 1 9 2 2 ARG CB C 30.25 0.20 1 10 2 2 ARG CG C 26.82 0.20 1 11 2 2 ARG CD C 43.45 0.20 1 12 3 3 PRO HA H 4.49 0.03 1 13 3 3 PRO HB2 H 1.90 0.03 2 14 3 3 PRO HB3 H 2.32 0.03 2 15 3 3 PRO HG2 H 2.05 0.03 2 16 3 3 PRO HG3 H 2.05 0.03 2 17 3 3 PRO HD2 H 3.67 0.03 2 18 3 3 PRO HD3 H 3.88 0.03 2 19 3 3 PRO CA C 63.17 0.20 1 20 3 3 PRO CB C 32.12 0.20 1 21 3 3 PRO CG C 27.51 0.20 1 22 3 3 PRO CD C 50.71 0.20 1 23 4 4 VAL H H 8.31 0.03 1 24 4 4 VAL HA H 4.08 0.03 1 25 4 4 VAL HB H 2.07 0.03 1 26 4 4 VAL HG1 H 0.99 0.03 2 27 4 4 VAL HG2 H 0.95 0.03 2 28 4 4 VAL C C 175.94 0.20 1 29 4 4 VAL CA C 62.73 0.20 1 30 4 4 VAL CB C 32.74 0.20 1 31 4 4 VAL CG1 C 22.20 0.20 2 32 4 4 VAL CG2 C 20.59 0.20 2 33 4 4 VAL N N 121.16 0.20 1 34 5 5 VAL H H 8.16 0.03 1 35 5 5 VAL HA H 4.20 0.03 1 36 5 5 VAL HB H 2.09 0.03 1 37 5 5 VAL HG1 H 0.96 0.03 2 38 5 5 VAL HG2 H 0.96 0.03 2 39 5 5 VAL C C 175.52 0.20 1 40 5 5 VAL CA C 61.94 0.20 1 41 5 5 VAL CB C 33.13 0.20 1 42 5 5 VAL CG1 C 20.60 0.20 2 43 5 5 VAL CG2 C 21.30 0.20 2 44 5 5 VAL N N 123.66 0.20 1 45 6 6 GLU H H 8.53 0.03 1 46 6 6 GLU HA H 4.33 0.03 1 47 6 6 GLU HB2 H 1.75 0.03 2 48 6 6 GLU HB3 H 1.88 0.03 2 49 6 6 GLU HG2 H 2.21 0.03 2 50 6 6 GLU HG3 H 2.21 0.03 2 51 6 6 GLU C C 175.52 0.20 1 52 6 6 GLU CA C 56.56 0.20 1 53 6 6 GLU CB C 30.16 0.20 1 54 6 6 GLU CG C 36.42 0.20 1 55 6 6 GLU N N 125.61 0.20 1 56 7 7 VAL H H 8.03 0.03 1 57 7 7 VAL HA H 4.17 0.03 1 58 7 7 VAL HB H 2.01 0.03 1 59 7 7 VAL HG1 H 0.81 0.03 2 60 7 7 VAL HG2 H 0.81 0.03 2 61 7 7 VAL C C 174.07 0.20 1 62 7 7 VAL CA C 61.23 0.20 1 63 7 7 VAL CB C 33.63 0.20 1 64 7 7 VAL CG1 C 20.24 0.20 2 65 7 7 VAL N N 119.54 0.20 1 66 8 8 ASP H H 8.04 0.03 1 67 8 8 ASP HA H 4.63 0.03 1 68 8 8 ASP HB2 H 2.34 0.03 2 69 8 8 ASP HB3 H 2.43 0.03 2 70 8 8 ASP C C 174.09 0.20 1 71 8 8 ASP CA C 53.59 0.20 1 72 8 8 ASP CB C 42.41 0.20 1 73 8 8 ASP N N 123.88 0.20 1 74 9 9 TYR H H 7.76 0.03 1 75 9 9 TYR HA H 4.77 0.03 1 76 9 9 TYR HB2 H 2.01 0.03 2 77 9 9 TYR HB3 H 2.65 0.03 2 78 9 9 TYR HD1 H 6.14 0.03 1 79 9 9 TYR HD2 H 6.14 0.03 1 80 9 9 TYR HE1 H 6.08 0.03 1 81 9 9 TYR HE2 H 6.08 0.03 1 82 9 9 TYR C C 174.26 0.20 1 83 9 9 TYR CA C 57.32 0.20 1 84 9 9 TYR CB C 42.77 0.20 1 85 9 9 TYR CD1 C 132.47 . 1 86 9 9 TYR CD2 C 132.47 . 1 87 9 9 TYR CE1 C 117.83 . 1 88 9 9 TYR CE2 C 117.83 . 1 89 9 9 TYR N N 118.63 0.20 1 90 10 10 GLU H H 8.71 0.03 1 91 10 10 GLU HA H 4.69 0.03 1 92 10 10 GLU HB2 H 1.80 0.03 2 93 10 10 GLU HB3 H 1.99 0.03 2 94 10 10 GLU HG2 H 2.22 0.03 2 95 10 10 GLU HG3 H 2.22 0.03 2 96 10 10 GLU C C 175.22 0.20 1 97 10 10 GLU CA C 53.88 0.20 1 98 10 10 GLU CB C 30.73 0.20 1 99 10 10 GLU CG C 36.18 0.20 1 100 10 10 GLU N N 119.60 0.20 1 101 11 11 VAL H H 8.60 0.03 1 102 11 11 VAL HA H 3.22 0.03 1 103 11 11 VAL HB H 1.95 0.03 1 104 11 11 VAL HG1 H 0.95 0.03 2 105 11 11 VAL HG2 H 1.03 0.03 2 106 11 11 VAL C C 177.32 0.20 1 107 11 11 VAL CA C 65.75 0.20 1 108 11 11 VAL CB C 31.50 0.20 1 109 11 11 VAL CG1 C 21.35 0.20 2 110 11 11 VAL CG2 C 23.07 0.20 2 111 11 11 VAL N N 121.50 0.20 1 112 12 12 GLY H H 8.99 0.03 1 113 12 12 GLY HA2 H 3.54 0.03 2 114 12 12 GLY HA3 H 4.44 0.03 2 115 12 12 GLY C C 173.83 0.20 1 116 12 12 GLY CA C 44.71 0.20 1 117 12 12 GLY N N 115.83 0.20 1 118 13 13 GLU H H 7.76 0.03 1 119 13 13 GLU HA H 4.34 0.03 1 120 13 13 GLU HB2 H 2.33 0.03 2 121 13 13 GLU HB3 H 2.18 0.03 2 122 13 13 GLU HG2 H 2.34 0.03 2 123 13 13 GLU HG3 H 2.44 0.03 2 124 13 13 GLU C C 175.46 0.20 1 125 13 13 GLU CA C 56.96 0.20 1 126 13 13 GLU CB C 31.71 0.20 1 127 13 13 GLU CG C 36.76 0.20 1 128 13 13 GLU N N 121.78 0.20 1 129 14 14 SER H H 8.65 0.03 1 130 14 14 SER HA H 5.35 0.03 1 131 14 14 SER HB2 H 3.84 0.03 2 132 14 14 SER HB3 H 3.97 0.03 2 133 14 14 SER C C 173.60 0.20 1 134 14 14 SER CA C 58.28 0.20 1 135 14 14 SER CB C 64.35 0.20 1 136 14 14 SER N N 119.23 0.20 1 137 15 15 VAL H H 8.92 0.03 1 138 15 15 VAL HA H 5.01 0.03 1 139 15 15 VAL HB H 2.11 0.03 1 140 15 15 VAL HG1 H 0.78 0.03 2 141 15 15 VAL HG2 H 0.42 0.03 2 142 15 15 VAL C C 174.22 0.20 1 143 15 15 VAL CA C 58.81 0.20 1 144 15 15 VAL CB C 36.68 0.20 1 145 15 15 VAL CG1 C 23.08 0.20 2 146 15 15 VAL CG2 C 17.68 0.20 2 147 15 15 VAL N N 116.18 0.20 1 148 16 16 THR H H 8.89 0.03 1 149 16 16 THR HA H 4.70 0.03 1 150 16 16 THR HB H 3.76 0.03 1 151 16 16 THR HG2 H 0.99 0.03 1 152 16 16 THR C C 174.30 0.20 1 153 16 16 THR CA C 61.85 0.20 1 154 16 16 THR CB C 70.07 0.20 1 155 16 16 THR N N 116.71 0.20 1 156 17 17 VAL H H 8.82 0.03 1 157 17 17 VAL HA H 3.85 0.03 1 158 17 17 VAL HB H 2.43 0.03 1 159 17 17 VAL HG1 H 1.07 0.03 2 160 17 17 VAL HG2 H 0.76 0.03 2 161 17 17 VAL C C 176.88 0.20 1 162 17 17 VAL CA C 64.55 0.20 1 163 17 17 VAL CB C 30.69 0.20 1 164 17 17 VAL CG1 C 22.88 0.20 2 165 17 17 VAL CG2 C 21.95 0.20 2 166 17 17 VAL N N 127.93 0.20 1 167 18 18 MET H H 9.07 0.03 1 168 18 18 MET HA H 4.86 0.03 1 169 18 18 MET HB2 H 1.61 0.03 2 170 18 18 MET HB3 H 2.18 0.03 2 171 18 18 MET HG2 H 2.53 0.03 2 172 18 18 MET HG3 H 2.32 0.03 2 173 18 18 MET HE H 2.05 0.03 1 174 18 18 MET C C 175.36 0.20 1 175 18 18 MET CA C 54.44 0.20 1 176 18 18 MET CB C 32.72 0.20 1 177 18 18 MET CG C 31.51 0.20 1 178 18 18 MET CE C 16.01 0.20 1 179 18 18 MET N N 124.42 0.20 1 180 19 19 ASP H H 7.38 0.03 1 181 19 19 ASP HA H 5.00 0.03 1 182 19 19 ASP HB2 H 2.45 0.03 2 183 19 19 ASP HB3 H 2.77 0.03 2 184 19 19 ASP C C 174.38 0.20 1 185 19 19 ASP CA C 53.28 0.20 1 186 19 19 ASP CB C 46.23 0.20 1 187 19 19 ASP N N 118.00 0.20 1 188 20 20 GLY H H 8.28 0.03 1 189 20 20 GLY HA2 H 3.86 0.03 2 190 20 20 GLY HA3 H 4.38 0.03 2 191 20 20 GLY CA C 45.27 0.20 1 192 20 20 GLY N N 107.90 0.20 1 193 21 21 PRO HA H 4.17 0.03 1 194 21 21 PRO HB2 H 2.06 0.03 2 195 21 21 PRO HB3 H 1.05 0.03 2 196 21 21 PRO HG2 H 1.62 0.03 2 197 21 21 PRO HG3 H 1.84 0.03 2 198 21 21 PRO HD2 H 3.76 0.03 2 199 21 21 PRO HD3 H 3.48 0.03 2 200 21 21 PRO C C 177.58 0.20 1 201 21 21 PRO CA C 64.40 0.20 1 202 21 21 PRO CB C 31.67 0.20 1 203 21 21 PRO CG C 27.01 0.20 1 204 21 21 PRO CD C 49.56 0.20 1 205 22 22 PHE H H 8.87 0.03 1 206 22 22 PHE HA H 4.72 0.03 1 207 22 22 PHE HB2 H 3.48 0.03 2 208 22 22 PHE HB3 H 3.03 0.03 2 209 22 22 PHE HD1 H 7.17 0.03 1 210 22 22 PHE HD2 H 7.17 0.03 1 211 22 22 PHE HE1 H 7.28 0.03 1 212 22 22 PHE HE2 H 7.28 0.03 1 213 22 22 PHE HZ H 7.26 0.03 1 214 22 22 PHE C C 173.13 0.20 1 215 22 22 PHE CA C 56.14 0.20 1 216 22 22 PHE CB C 36.95 0.20 1 217 22 22 PHE CD1 C 131.20 . 1 218 22 22 PHE CD2 C 131.20 . 1 219 22 22 PHE CE1 C 131.60 . 1 220 22 22 PHE CE2 C 131.60 . 1 221 22 22 PHE CZ C 129.70 . 1 222 22 22 PHE N N 116.80 0.20 1 223 23 23 ALA H H 7.41 0.03 1 224 23 23 ALA HA H 3.59 0.03 1 225 23 23 ALA HB H 1.31 0.03 1 226 23 23 ALA C C 178.83 0.20 1 227 23 23 ALA CA C 53.57 0.20 1 228 23 23 ALA CB C 18.47 0.20 1 229 23 23 ALA N N 120.16 0.20 1 230 24 24 THR H H 9.14 0.03 1 231 24 24 THR HA H 4.06 0.03 1 232 24 24 THR HB H 4.46 0.03 1 233 24 24 THR HG2 H 1.20 0.03 1 234 24 24 THR C C 173.55 0.20 1 235 24 24 THR CA C 65.80 0.20 1 236 24 24 THR CB C 69.24 0.20 1 237 24 24 THR N N 114.39 0.20 1 238 25 25 LEU H H 8.09 0.03 1 239 25 25 LEU HA H 4.75 0.03 1 240 25 25 LEU HB2 H 2.11 0.03 2 241 25 25 LEU HB3 H 1.54 0.03 2 242 25 25 LEU HG H 1.65 0.03 1 243 25 25 LEU HD1 H 1.04 0.03 2 244 25 25 LEU HD2 H 0.94 0.03 2 245 25 25 LEU CA C 53.63 0.20 1 246 25 25 LEU CB C 40.31 0.20 1 247 25 25 LEU CG C 27.62 0.20 1 248 25 25 LEU CD1 C 25.98 0.20 2 249 25 25 LEU CD2 C 22.43 0.20 2 250 25 25 LEU N N 124.68 0.20 1 251 26 26 PRO HA H 5.15 0.03 1 252 26 26 PRO HB2 H 2.29 0.03 2 253 26 26 PRO HB3 H 1.98 0.03 2 254 26 26 PRO HG2 H 2.17 0.03 2 255 26 26 PRO HG3 H 2.13 0.03 2 256 26 26 PRO HD2 H 3.80 0.03 2 257 26 26 PRO HD3 H 3.94 0.03 2 258 26 26 PRO C C 176.04 0.20 1 259 26 26 PRO CA C 61.93 0.20 1 260 26 26 PRO CB C 32.39 0.20 1 261 26 26 PRO CG C 26.99 0.20 1 262 26 26 PRO CD C 50.14 0.20 1 263 27 27 ALA H H 8.97 0.03 1 264 27 27 ALA HA H 5.02 0.03 1 265 27 27 ALA HB H 0.95 0.03 1 266 27 27 ALA C C 176.00 0.20 1 267 27 27 ALA CA C 50.60 0.20 1 268 27 27 ALA CB C 24.12 0.20 1 269 27 27 ALA N N 121.18 0.20 1 270 28 28 THR H H 7.96 0.03 1 271 28 28 THR HA H 5.06 0.03 1 272 28 28 THR HB H 3.79 0.03 1 273 28 28 THR HG2 H 1.10 0.03 1 274 28 28 THR C C 174.89 0.20 1 275 28 28 THR CA C 60.81 0.20 1 276 28 28 THR CB C 71.02 0.20 1 277 28 28 THR N N 113.95 0.20 1 278 29 29 ILE H H 8.94 0.03 1 279 29 29 ILE HA H 3.96 0.03 1 280 29 29 ILE HB H 2.15 0.03 1 281 29 29 ILE HG12 H 0.76 0.03 2 282 29 29 ILE HG13 H 1.78 0.03 2 283 29 29 ILE HG2 H 0.74 0.03 1 284 29 29 ILE HD1 H 0.74 0.03 1 285 29 29 ILE C C 176.19 0.20 1 286 29 29 ILE CA C 63.89 0.20 1 287 29 29 ILE CB C 37.77 0.20 1 288 29 29 ILE CG1 C 28.16 0.20 1 289 29 29 ILE CG2 C 19.55 0.20 1 290 29 29 ILE CD1 C 14.51 0.20 1 291 29 29 ILE N N 125.42 0.20 1 292 30 30 SER H H 9.75 0.03 1 293 30 30 SER HA H 4.72 0.03 1 294 30 30 SER HB2 H 3.55 0.03 2 295 30 30 SER HB3 H 3.82 0.03 2 296 30 30 SER C C 173.78 0.20 1 297 30 30 SER CA C 59.13 0.20 1 298 30 30 SER CB C 64.89 0.20 1 299 30 30 SER N N 126.42 0.20 1 300 31 31 GLU H H 7.98 0.03 1 301 31 31 GLU HA H 4.51 0.03 1 302 31 31 GLU HB2 H 1.94 0.03 2 303 31 31 GLU HB3 H 1.94 0.03 2 304 31 31 GLU HG2 H 2.18 0.03 2 305 31 31 GLU HG3 H 2.25 0.03 2 306 31 31 GLU C C 173.52 0.20 1 307 31 31 GLU CA C 56.53 0.20 1 308 31 31 GLU CB C 34.55 0.20 1 309 31 31 GLU CG C 36.72 0.20 1 310 31 31 GLU N N 120.57 0.20 1 311 32 32 VAL H H 8.92 0.03 1 312 32 32 VAL HA H 4.36 0.03 1 313 32 32 VAL HB H 2.07 0.03 1 314 32 32 VAL HG1 H 0.78 0.03 2 315 32 32 VAL HG2 H 1.13 0.03 2 316 32 32 VAL C C 174.10 0.20 1 317 32 32 VAL CA C 61.99 0.20 1 318 32 32 VAL CB C 34.96 0.20 1 319 32 32 VAL CG1 C 21.38 0.20 2 320 32 32 VAL CG2 C 21.00 0.20 2 321 32 32 VAL N N 123.36 0.20 1 322 33 33 ASN H H 8.88 0.03 1 323 33 33 ASN HA H 5.10 0.03 1 324 33 33 ASN HB2 H 2.64 0.03 2 325 33 33 ASN HB3 H 2.97 0.03 2 326 33 33 ASN HD21 H 7.69 0.03 1 327 33 33 ASN HD22 H 6.95 0.03 1 328 33 33 ASN C C 174.95 0.20 1 329 33 33 ASN CA C 51.39 0.20 1 330 33 33 ASN CB C 38.51 0.20 1 331 33 33 ASN N N 126.24 0.20 1 332 33 33 ASN ND2 N 111.71 0.20 1 333 34 34 ALA H H 9.12 0.03 1 334 34 34 ALA HA H 4.13 0.03 1 335 34 34 ALA HB H 1.65 0.03 1 336 34 34 ALA C C 179.80 0.20 1 337 34 34 ALA CA C 55.63 0.20 1 338 34 34 ALA CB C 18.64 0.20 1 339 34 34 ALA N N 126.96 0.20 1 340 35 35 GLU H H 8.71 0.03 1 341 35 35 GLU HA H 4.06 0.03 1 342 35 35 GLU HB2 H 2.10 0.03 2 343 35 35 GLU HB3 H 2.20 0.03 2 344 35 35 GLU HG2 H 2.35 0.03 2 345 35 35 GLU HG3 H 2.42 0.03 2 346 35 35 GLU C C 177.96 0.20 1 347 35 35 GLU CA C 59.73 0.20 1 348 35 35 GLU CB C 29.33 0.20 1 349 35 35 GLU CG C 36.75 0.20 1 350 35 35 GLU N N 118.69 0.20 1 351 36 36 GLN H H 7.24 0.03 1 352 36 36 GLN HA H 4.29 0.03 1 353 36 36 GLN HB2 H 1.38 0.03 2 354 36 36 GLN HB3 H 2.23 0.03 2 355 36 36 GLN HG2 H 2.32 0.03 2 356 36 36 GLN HG3 H 2.32 0.03 2 357 36 36 GLN HE21 H 7.57 0.03 1 358 36 36 GLN HE22 H 6.83 0.03 1 359 36 36 GLN C C 173.89 0.20 1 360 36 36 GLN CA C 54.72 0.20 1 361 36 36 GLN CB C 29.31 0.20 1 362 36 36 GLN CG C 34.04 0.20 1 363 36 36 GLN N N 113.48 0.20 1 364 36 36 GLN NE2 N 112.36 0.20 1 365 37 37 GLN H H 7.55 0.03 1 366 37 37 GLN HA H 2.14 0.03 1 367 37 37 GLN HB2 H 2.09 0.03 2 368 37 37 GLN HB3 H 1.41 0.03 2 369 37 37 GLN HG2 H 1.84 0.03 2 370 37 37 GLN HG3 H 2.08 0.03 2 371 37 37 GLN HE21 H 7.59 0.03 1 372 37 37 GLN HE22 H 6.79 0.03 1 373 37 37 GLN C C 174.57 0.20 1 374 37 37 GLN CA C 56.61 0.20 1 375 37 37 GLN CB C 25.74 0.20 1 376 37 37 GLN CG C 34.14 0.20 1 377 37 37 GLN N N 116.18 0.20 1 378 37 37 GLN NE2 N 112.50 0.20 1 379 38 38 LYS H H 7.79 0.03 1 380 38 38 LYS HA H 5.01 0.03 1 381 38 38 LYS HB2 H 1.49 0.03 2 382 38 38 LYS HB3 H 1.81 0.03 2 383 38 38 LYS HG2 H 1.21 0.03 2 384 38 38 LYS HG3 H 1.41 0.03 2 385 38 38 LYS HD2 H 1.50 0.03 2 386 38 38 LYS HD3 H 1.50 0.03 2 387 38 38 LYS HE2 H 2.87 0.03 2 388 38 38 LYS HE3 H 2.87 0.03 2 389 38 38 LYS C C 173.82 0.20 1 390 38 38 LYS CA C 54.83 0.20 1 391 38 38 LYS CB C 37.80 0.20 1 392 38 38 LYS CG C 25.12 0.20 1 393 38 38 LYS CD C 29.16 0.20 1 394 38 38 LYS CE C 42.01 0.20 1 395 38 38 LYS N N 116.33 0.20 1 396 39 39 LEU H H 9.34 0.03 1 397 39 39 LEU HA H 5.04 0.03 1 398 39 39 LEU HB2 H 1.29 0.03 2 399 39 39 LEU HB3 H 1.48 0.03 2 400 39 39 LEU HG H 1.44 0.03 1 401 39 39 LEU HD1 H 0.62 0.03 2 402 39 39 LEU HD2 H 0.14 0.03 2 403 39 39 LEU C C 175.87 0.20 1 404 39 39 LEU CA C 53.22 0.20 1 405 39 39 LEU CB C 46.58 0.20 1 406 39 39 LEU CG C 26.61 0.20 1 407 39 39 LEU CD1 C 26.06 0.20 2 408 39 39 LEU CD2 C 26.35 0.20 2 409 39 39 LEU N N 120.45 0.20 1 410 40 40 LYS H H 8.59 0.03 1 411 40 40 LYS HA H 5.12 0.03 1 412 40 40 LYS HB2 H 1.70 0.03 2 413 40 40 LYS HB3 H 1.70 0.03 2 414 40 40 LYS HG2 H 1.23 0.03 2 415 40 40 LYS HG3 H 1.36 0.03 2 416 40 40 LYS HD2 H 1.61 0.03 2 417 40 40 LYS HD3 H 1.51 0.03 2 418 40 40 LYS HE2 H 2.86 0.03 2 419 40 40 LYS HE3 H 2.86 0.03 2 420 40 40 LYS C C 176.12 0.20 1 421 40 40 LYS CA C 55.82 0.20 1 422 40 40 LYS CB C 34.38 0.20 1 423 40 40 LYS CG C 25.43 0.20 1 424 40 40 LYS CD C 29.32 0.20 1 425 40 40 LYS CE C 42.01 0.20 1 426 40 40 LYS N N 120.66 0.20 1 427 41 41 VAL H H 9.16 0.03 1 428 41 41 VAL HA H 5.25 0.03 1 429 41 41 VAL HB H 1.78 0.03 1 430 41 41 VAL HG1 H 0.58 0.03 2 431 41 41 VAL HG2 H 0.52 0.03 2 432 41 41 VAL C C 173.49 0.20 1 433 41 41 VAL CA C 57.65 0.20 1 434 41 41 VAL CB C 34.54 0.20 1 435 41 41 VAL CG1 C 21.33 0.20 2 436 41 41 VAL CG2 C 19.71 0.20 2 437 41 41 VAL N N 117.68 0.20 1 438 42 42 LEU H H 8.97 0.03 1 439 42 42 LEU HA H 4.83 0.03 1 440 42 42 LEU HB2 H 1.11 0.03 2 441 42 42 LEU HB3 H 1.65 0.03 2 442 42 42 LEU HG H 1.47 0.03 1 443 42 42 LEU HD1 H 0.80 0.03 2 444 42 42 LEU HD2 H 0.80 0.03 2 445 42 42 LEU C C 176.81 0.20 1 446 42 42 LEU CA C 53.34 0.20 1 447 42 42 LEU CB C 43.29 0.20 1 448 42 42 LEU CG C 26.55 0.20 1 449 42 42 LEU CD1 C 25.09 0.20 2 450 42 42 LEU N N 120.90 0.20 1 451 43 43 VAL H H 8.67 0.03 1 452 43 43 VAL HA H 4.37 0.03 1 453 43 43 VAL HB H 1.65 0.03 1 454 43 43 VAL HG1 H 0.54 0.03 2 455 43 43 VAL HG2 H 0.70 0.03 2 456 43 43 VAL C C 174.82 0.20 1 457 43 43 VAL CA C 60.45 0.20 1 458 43 43 VAL CB C 34.00 0.20 1 459 43 43 VAL CG1 C 20.88 0.20 2 460 43 43 VAL CG2 C 21.68 0.20 2 461 43 43 VAL N N 124.36 0.20 1 462 44 44 SER H H 8.87 0.03 1 463 44 44 SER HA H 4.77 0.03 1 464 44 44 SER HB2 H 3.64 0.03 2 465 44 44 SER HB3 H 3.76 0.03 2 466 44 44 SER C C 173.61 0.20 1 467 44 44 SER CA C 57.44 0.20 1 468 44 44 SER CB C 63.07 0.20 1 469 44 44 SER N N 121.39 0.20 1 470 45 45 ILE H H 8.32 0.03 1 471 45 45 ILE HA H 4.22 0.03 1 472 45 45 ILE HB H 1.77 0.03 1 473 45 45 ILE HG12 H 0.86 0.03 2 474 45 45 ILE HG13 H 1.26 0.03 2 475 45 45 ILE HG2 H 0.80 0.03 1 476 45 45 ILE HD1 H 0.74 0.03 1 477 45 45 ILE CA C 59.97 0.20 1 478 45 45 ILE CB C 39.06 0.20 1 479 45 45 ILE CG1 C 26.95 0.20 1 480 45 45 ILE CG2 C 17.15 0.20 1 481 45 45 ILE CD1 C 13.23 0.20 1 482 45 45 ILE N N 126.73 0.20 1 483 46 46 PHE H H 9.05 0.03 1 484 46 46 PHE HA H 4.35 0.03 1 485 46 46 PHE HB2 H 3.44 0.03 2 486 46 46 PHE HB3 H 3.11 0.03 2 487 46 46 PHE HD1 H 7.30 0.03 1 488 46 46 PHE HD2 H 7.30 0.03 1 489 46 46 PHE HE1 H 7.42 0.03 1 490 46 46 PHE HE2 H 7.42 0.03 1 491 46 46 PHE HZ H 7.36 0.03 1 492 46 46 PHE C C 176.02 0.20 1 493 46 46 PHE CA C 58.51 0.20 1 494 46 46 PHE CB C 37.07 0.20 1 495 46 46 PHE CD1 C 131.70 . 1 496 46 46 PHE CD2 C 131.70 . 1 497 46 46 PHE CE1 C 131.50 . 1 498 46 46 PHE CE2 C 131.50 . 1 499 46 46 PHE CZ C 129.70 . 1 500 46 46 PHE N N 125.74 0.20 1 501 47 47 GLY H H 8.34 0.03 1 502 47 47 GLY HA2 H 3.57 0.03 2 503 47 47 GLY HA3 H 4.18 0.03 2 504 47 47 GLY C C 173.56 0.20 1 505 47 47 GLY CA C 45.55 0.20 1 506 47 47 GLY N N 104.30 0.20 1 507 48 48 ARG H H 7.87 0.03 1 508 48 48 ARG HA H 4.65 0.03 1 509 48 48 ARG HB2 H 1.83 0.03 2 510 48 48 ARG HB3 H 1.90 0.03 2 511 48 48 ARG HG2 H 1.59 0.03 2 512 48 48 ARG HG3 H 1.65 0.03 2 513 48 48 ARG HD2 H 3.25 0.03 2 514 48 48 ARG HD3 H 3.25 0.03 2 515 48 48 ARG CA C 54.67 0.20 1 516 48 48 ARG CB C 31.91 0.20 1 517 48 48 ARG CG C 27.06 0.20 1 518 48 48 ARG CD C 43.45 0.20 1 519 48 48 ARG N N 120.65 0.20 1 520 49 49 GLU H H 8.79 0.03 1 521 49 49 GLU HA H 4.66 0.03 1 522 49 49 GLU HB2 H 1.92 0.03 2 523 49 49 GLU HB3 H 2.02 0.03 2 524 49 49 GLU HG2 H 2.20 0.03 2 525 49 49 GLU HG3 H 2.01 0.03 2 526 49 49 GLU C C 176.32 0.20 1 527 49 49 GLU CA C 56.74 0.20 1 528 49 49 GLU CB C 30.29 0.20 1 529 49 49 GLU CG C 37.14 0.20 1 530 49 49 GLU N N 126.10 0.20 1 531 50 50 THR H H 9.11 0.03 1 532 50 50 THR HA H 4.81 0.03 1 533 50 50 THR HB H 3.85 0.03 1 534 50 50 THR HG2 H 1.11 0.03 1 535 50 50 THR CA C 59.92 0.20 1 536 50 50 THR CB C 72.35 0.20 1 537 50 50 THR N N 123.54 0.20 1 538 51 51 PRO HA H 5.33 0.03 1 539 51 51 PRO HB2 H 1.85 0.03 2 540 51 51 PRO HB3 H 2.06 0.03 2 541 51 51 PRO HG2 H 2.22 0.03 2 542 51 51 PRO HG3 H 1.99 0.03 2 543 51 51 PRO HD2 H 3.89 0.03 2 544 51 51 PRO HD3 H 3.82 0.03 2 545 51 51 PRO C C 176.80 0.20 1 546 51 51 PRO CA C 61.73 0.20 1 547 51 51 PRO CB C 32.11 0.20 1 548 51 51 PRO CG C 27.16 0.20 1 549 51 51 PRO CD C 51.40 0.20 1 550 52 52 VAL H H 9.11 0.03 1 551 52 52 VAL HA H 4.27 0.03 1 552 52 52 VAL HB H 1.75 0.03 1 553 52 52 VAL HG1 H 0.58 0.03 2 554 52 52 VAL HG2 H 0.87 0.03 2 555 52 52 VAL C C 173.75 0.20 1 556 52 52 VAL CA C 61.38 0.20 1 557 52 52 VAL CB C 35.89 0.20 1 558 52 52 VAL CG1 C 21.71 0.20 2 559 52 52 VAL CG2 C 21.49 0.20 2 560 52 52 VAL N N 123.01 0.20 1 561 53 53 GLU H H 8.57 0.03 1 562 53 53 GLU HA H 5.20 0.03 1 563 53 53 GLU HB2 H 1.90 0.03 2 564 53 53 GLU HB3 H 2.07 0.03 2 565 53 53 GLU HG2 H 2.24 0.03 2 566 53 53 GLU HG3 H 2.06 0.03 2 567 53 53 GLU C C 174.98 0.20 1 568 53 53 GLU CA C 55.50 0.20 1 569 53 53 GLU CB C 31.41 0.20 1 570 53 53 GLU CG C 37.52 0.20 1 571 53 53 GLU N N 126.73 0.20 1 572 54 54 LEU H H 8.85 0.03 1 573 54 54 LEU HA H 5.01 0.03 1 574 54 54 LEU HB2 H 1.25 0.03 2 575 54 54 LEU HB3 H 1.77 0.03 2 576 54 54 LEU HG H 1.41 0.03 1 577 54 54 LEU HD1 H 0.68 0.03 2 578 54 54 LEU HD2 H 0.94 0.03 2 579 54 54 LEU C C 175.94 0.20 1 580 54 54 LEU CA C 53.40 0.20 1 581 54 54 LEU CB C 47.36 0.20 1 582 54 54 LEU CG C 26.94 0.20 1 583 54 54 LEU CD1 C 29.26 0.20 2 584 54 54 LEU CD2 C 23.34 0.20 2 585 54 54 LEU N N 126.20 0.20 1 586 55 55 THR H H 9.14 0.03 1 587 55 55 THR HA H 5.21 0.03 1 588 55 55 THR HB H 4.84 0.03 1 589 55 55 THR HG2 H 1.30 0.03 1 590 55 55 THR C C 176.45 0.20 1 591 55 55 THR CA C 60.76 0.20 1 592 55 55 THR CB C 70.93 0.20 1 593 55 55 THR N N 111.05 0.20 1 594 56 56 PHE H H 8.10 0.03 1 595 56 56 PHE HA H 4.15 0.03 1 596 56 56 PHE HB2 H 3.33 0.03 2 597 56 56 PHE HB3 H 3.44 0.03 2 598 56 56 PHE HD1 H 7.06 0.03 1 599 56 56 PHE HD2 H 7.06 0.03 1 600 56 56 PHE HE1 H 7.40 0.03 1 601 56 56 PHE HE2 H 7.40 0.03 1 602 56 56 PHE HZ H 7.21 0.03 1 603 56 56 PHE CA C 58.57 0.20 1 604 56 56 PHE CB C 37.83 0.20 1 605 56 56 PHE CD1 C 129.73 . 1 606 56 56 PHE CD2 C 129.73 . 1 607 56 56 PHE CE1 C 131.90 . 1 608 56 56 PHE CE2 C 131.90 . 1 609 56 56 PHE CZ C 128.70 . 1 610 56 56 PHE N N 119.12 0.20 1 611 57 57 GLY H H 8.36 0.03 1 612 57 57 GLY HA2 H 3.90 0.03 2 613 57 57 GLY HA3 H 4.30 0.03 2 614 57 57 GLY C C 174.88 0.20 1 615 57 57 GLY CA C 45.80 0.20 1 616 57 57 GLY N N 103.40 0.20 1 617 58 58 GLN H H 7.79 0.03 1 618 58 58 GLN HA H 4.39 0.03 1 619 58 58 GLN HB2 H 2.48 0.03 2 620 58 58 GLN HB3 H 2.38 0.03 2 621 58 58 GLN HG2 H 2.38 0.03 2 622 58 58 GLN HG3 H 2.56 0.03 2 623 58 58 GLN HE21 H 8.39 0.03 1 624 58 58 GLN HE22 H 6.77 0.03 1 625 58 58 GLN C C 174.12 0.20 1 626 58 58 GLN CA C 56.37 0.20 1 627 58 58 GLN CB C 32.04 0.20 1 628 58 58 GLN CG C 35.29 0.20 1 629 58 58 GLN N N 117.08 0.20 1 630 58 58 GLN NE2 N 112.71 0.20 1 631 59 59 VAL H H 7.35 0.03 1 632 59 59 VAL HA H 5.25 0.03 1 633 59 59 VAL HB H 1.77 0.03 1 634 59 59 VAL HG1 H 0.65 0.03 2 635 59 59 VAL HG2 H 0.47 0.03 2 636 59 59 VAL C C 173.60 0.20 1 637 59 59 VAL CA C 58.82 0.20 1 638 59 59 VAL CB C 35.99 0.20 1 639 59 59 VAL CG1 C 23.07 0.20 2 640 59 59 VAL CG2 C 18.13 0.20 2 641 59 59 VAL N N 110.28 0.20 1 642 60 60 SER H H 8.51 0.03 1 643 60 60 SER HA H 4.91 0.03 1 644 60 60 SER HB2 H 3.81 0.03 2 645 60 60 SER HB3 H 3.81 0.03 2 646 60 60 SER C C 173.83 0.20 1 647 60 60 SER CA C 56.86 0.20 1 648 60 60 SER CB C 66.28 0.20 1 649 60 60 SER N N 112.63 0.20 1 650 61 61 LYS H H 8.72 0.03 1 651 61 61 LYS HA H 4.61 0.03 1 652 61 61 LYS HB2 H 1.78 0.03 2 653 61 61 LYS HB3 H 1.97 0.03 2 654 61 61 LYS HG2 H 1.62 0.03 2 655 61 61 LYS HG3 H 1.58 0.03 2 656 61 61 LYS HD2 H 1.64 0.03 2 657 61 61 LYS HD3 H 1.57 0.03 2 658 61 61 LYS HE2 H 2.74 0.03 2 659 61 61 LYS HE3 H 2.53 0.03 2 660 61 61 LYS C C 176.29 0.20 1 661 61 61 LYS CA C 57.47 0.20 1 662 61 61 LYS CB C 33.56 0.20 1 663 61 61 LYS CG C 26.30 0.20 1 664 61 61 LYS CD C 29.39 0.20 1 665 61 61 LYS CE C 42.05 0.20 1 666 61 61 LYS N N 124.64 0.20 1 667 62 62 ILE H H 7.85 0.03 1 668 62 62 ILE HA H 4.06 0.03 1 669 62 62 ILE HB H 1.75 0.03 1 670 62 62 ILE HG12 H 1.06 0.03 2 671 62 62 ILE HG13 H 1.42 0.03 2 672 62 62 ILE HG2 H 0.88 0.03 1 673 62 62 ILE HD1 H 0.82 0.03 1 674 62 62 ILE CA C 63.59 0.20 1 675 62 62 ILE CB C 39.29 0.20 1 676 62 62 ILE CG1 C 27.79 0.20 1 677 62 62 ILE CG2 C 18.01 0.20 1 678 62 62 ILE CD1 C 13.69 0.20 1 679 62 62 ILE N N 125.90 0.20 1 stop_ save_