data_18355 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure of Signal Sequence Deleted (SSD) Rv0603 Protein from Mycobacterium tuberculosis without N-terminal His-tag ; _BMRB_accession_number 18355 _BMRB_flat_file_name bmr18355.str _Entry_type original _Submission_date 2012-03-28 _Accession_date 2012-03-28 _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 Tripathi Sarita . . 2 Pulavarti 'S. V. S. R. Krishna' . . 3 Yadav Rahul . . 4 Jain Anupam . . 5 Pathak 'Prem Prakash' . . 6 Meher 'Akshaya Kumar' . . 7 Arora Ashish . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 389 "13C chemical shifts" 308 "15N chemical shifts" 76 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-05-20 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 18356 'ADF like UNC-60A Protein' stop_ _Original_release_date 2013-05-20 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR Structure of Signal Sequence Deleted (SSD) Rv0603 Protein from Mycobacterium tuberculosis without N-terminal His-tag' _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 Tripathi Sarita . . 2 Pulavarti 'S. V. S. R. Krishna' . . 3 Yadav Rahul . . 4 Jain Anupam . . 5 Pathak 'Prem Prakash' . . 6 Meher 'Akshaya Kumar' . . 7 Arora Ashish . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _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 Rv0603-SSD _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Rv0603-SSD $Rv0603-SSD 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_Rv0603-SSD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Rv0603-SSD _Molecular_mass 8235.826 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 81 _Mol_residue_sequence ; GAMAFDGEDEVTGPDADRAR AAAVQAVPGGTAGEVETETG EGAAAYGVLVTRPDGTRVEV HLDRDFRVLDTEPADGDGGL E ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ALA 3 MET 4 ALA 5 PHE 6 ASP 7 GLY 8 GLU 9 ASP 10 GLU 11 VAL 12 THR 13 GLY 14 PRO 15 ASP 16 ALA 17 ASP 18 ARG 19 ALA 20 ARG 21 ALA 22 ALA 23 ALA 24 VAL 25 GLN 26 ALA 27 VAL 28 PRO 29 GLY 30 GLY 31 THR 32 ALA 33 GLY 34 GLU 35 VAL 36 GLU 37 THR 38 GLU 39 THR 40 GLY 41 GLU 42 GLY 43 ALA 44 ALA 45 ALA 46 TYR 47 GLY 48 VAL 49 LEU 50 VAL 51 THR 52 ARG 53 PRO 54 ASP 55 GLY 56 THR 57 ARG 58 VAL 59 GLU 60 VAL 61 HIS 62 LEU 63 ASP 64 ARG 65 ASP 66 PHE 67 ARG 68 VAL 69 LEU 70 ASP 71 THR 72 GLU 73 PRO 74 ALA 75 ASP 76 GLY 77 ASP 78 GLY 79 GLY 80 LEU 81 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 2KGY "Solution Structure Of Rv0603 Protein From Mycobacterium Tuberculosis H37rv" 97.53 102 100.00 100.00 1.28e-44 PDB 2LRA "Nmr Structure Of Signal Sequence Deleted (ssd) Rv0603 Protein From Mycobacterium Tuberculosis Without N-terminal His-tag" 100.00 81 100.00 100.00 1.51e-45 DBJ BAH24912 "hypothetical protein JTY_0618 [Mycobacterium bovis BCG str. Tokyo 172]" 96.30 103 98.72 98.72 7.73e-43 DBJ BAL64478 "hypothetical protein ERDMAN_0663 [Mycobacterium tuberculosis str. Erdman = ATCC 35801]" 96.30 103 98.72 98.72 7.73e-43 DBJ BAQ04491 "hypothetical protein KURONO_0672 [Mycobacterium tuberculosis str. Kurono]" 96.30 103 98.72 98.72 7.73e-43 EMBL CAL70634 "Possible exported protein [Mycobacterium bovis BCG str. Pasteur 1173P2]" 96.30 103 98.72 98.72 7.73e-43 EMBL CCC63207 "possible exported protein [Mycobacterium bovis BCG str. Moreau RDJ]" 96.30 103 98.72 98.72 7.73e-43 EMBL CCE36143 "unnamed protein product [Mycobacterium tuberculosis UT205]" 96.30 103 98.72 98.72 7.73e-43 EMBL CCG10466 "putative EXPORTED protein [Mycobacterium tuberculosis 7199-99]" 96.30 103 98.72 98.72 7.73e-43 EMBL CCP43342 "Possible exported protein [Mycobacterium tuberculosis H37Rv]" 96.30 103 98.72 98.72 7.73e-43 GB ABQ72334 "putative exported protein [Mycobacterium tuberculosis H37Ra]" 96.30 103 98.72 98.72 7.73e-43 GB ABR04957 "hypothetical exported protein [Mycobacterium tuberculosis F11]" 96.30 103 98.72 98.72 7.73e-43 GB ACT23643 "hypothetical exported protein [Mycobacterium tuberculosis KZN 1435]" 96.30 103 98.72 98.72 7.73e-43 GB AEB02743 "hypothetical exported protein [Mycobacterium tuberculosis KZN 4207]" 96.30 103 98.72 98.72 7.73e-43 GB AEJ45755 "hypothetical protein CCDC5079_0565 [Mycobacterium tuberculosis CCDC5079]" 96.30 103 98.72 98.72 7.73e-43 REF NP_215117 "hypothetical protein Rv0603 [Mycobacterium tuberculosis H37Rv]" 96.30 103 98.72 98.72 7.73e-43 REF WP_003403164 "MULTISPECIES: hypothetical protein [Mycobacterium]" 96.30 103 98.72 98.72 7.73e-43 REF WP_016721382 "hypothetical protein [Mycobacterium tuberculosis]" 96.30 103 97.44 97.44 3.04e-42 REF WP_024456667 "hypothetical protein [Mycobacterium bovis]" 96.30 103 97.44 97.44 1.42e-41 REF WP_031707638 "hypothetical protein, partial [Mycobacterium tuberculosis]" 82.72 67 100.00 100.00 1.31e-35 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Rv0603-SSD '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 _Variant _Vector_name $Rv0603-SSD 'recombinant technology' . Escherichia coli K12 BL21(DE3) pET-NH6 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '15N-Labeled Rv0603-SSD' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Rv0603-SSD 1 mM '[U-99% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 0.1 % 'natural abundance' 'AEBSF protease inhibitor' 1 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '13C-15N Doible labeled Rv0603-SSD' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Rv0603-SSD 1 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 0.1 % 'natural abundance' 'AEBSF protease inhibitor' 1 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '13C-15N Doible labeled Rv0603-SSD' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Rv0603-SSD 1 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 0.1 % 'natural abundance' 'AEBSF protease inhibitor' 1 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Cyana3.0 _Saveframe_category software _Name Cyana3.0 _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version 1.4 loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task 'validation of structure quality' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details ; NMR Facility for Macromolecules CSIR-CDRI Lucknow ; 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_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ save_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_aromatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_3 save_ save_2D_CB(CGCD)HD_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CB(CGCD)HD' _Sample_label $sample_2 save_ save_2D_CB(CGCE)HE_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CB(CGCE)HE' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_aromatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY aromatic' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_aromatic_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '15N Labeled Rv0603-SSD, 13C-15N Double Labeled Rv0603-SSD' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 0.1 mM pH 6.5 0.01 pH pressure 1 . atm temperature 298 0.01 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HN(CO)CA' '3D H(CCO)NH' '3D C(CO)NH' '3D HCCH-TOCSY' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '2D CB(CGCD)HD' '2D CB(CGCE)HE' '2D 1H-1H NOESY aromatic' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Rv0603-SSD _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 ALA HA H 4.339 0.020 1 2 2 2 ALA HB H 1.378 0.020 1 3 2 2 ALA CA C 52.220 0.3 1 4 2 2 ALA CB C 19.484 0.3 1 5 3 3 MET H H 8.451 0.020 1 6 3 3 MET HA H 4.381 0.020 1 7 3 3 MET HB2 H 1.943 0.020 2 8 3 3 MET HB3 H 2.497 0.020 2 9 3 3 MET HG2 H 1.985 0.020 2 10 3 3 MET HG3 H 2.529 0.020 2 11 3 3 MET C C 173.043 0.3 1 12 3 3 MET CA C 55.337 0.3 1 13 3 3 MET CB C 33.034 0.3 1 14 3 3 MET CG C 32.107 0.3 1 15 3 3 MET N N 119.476 0.3 1 16 4 4 ALA H H 8.261 0.020 1 17 4 4 ALA HA H 4.260 0.020 1 18 4 4 ALA HB H 1.284 0.020 1 19 4 4 ALA C C 174.773 0.3 1 20 4 4 ALA CA C 52.486 0.3 1 21 4 4 ALA CB C 19.360 0.3 1 22 4 4 ALA N N 125.085 0.3 1 23 5 5 PHE H H 8.251 0.020 1 24 5 5 PHE HA H 4.585 0.020 1 25 5 5 PHE HB2 H 3.019 0.020 2 26 5 5 PHE HB3 H 3.147 0.020 2 27 5 5 PHE HD1 H 7.155 0.020 1 28 5 5 PHE HD2 H 7.155 0.020 1 29 5 5 PHE HE1 H 6.660 0.020 3 30 5 5 PHE HE2 H 6.935 0.020 3 31 5 5 PHE HZ H 7.233 0.020 1 32 5 5 PHE C C 172.996 0.3 1 33 5 5 PHE CA C 57.578 0.3 1 34 5 5 PHE CB C 39.352 0.3 1 35 5 5 PHE CD1 C 134.122 0.3 1 36 5 5 PHE CD2 C 134.122 0.3 1 37 5 5 PHE CE1 C 135.339 0.3 1 38 5 5 PHE CE2 C 137.131 0.3 1 39 5 5 PHE CZ C 136.944 0.3 1 40 5 5 PHE N N 119.233 0.3 1 41 6 6 ASP H H 8.289 0.020 1 42 6 6 ASP HA H 4.590 0.020 1 43 6 6 ASP HB2 H 2.607 0.020 2 44 6 6 ASP HB3 H 2.641 0.020 2 45 6 6 ASP C C 173.991 0.3 1 46 6 6 ASP CA C 54.284 0.3 1 47 6 6 ASP CB C 41.364 0.3 1 48 6 6 ASP N N 121.737 0.3 1 49 7 7 GLY H H 8.061 0.020 1 50 7 7 GLY HA2 H 3.942 0.020 2 51 7 7 GLY HA3 H 3.952 0.020 2 52 7 7 GLY C C 171.859 0.3 1 53 7 7 GLY CA C 45.493 0.3 1 54 7 7 GLY N N 109.196 0.3 1 55 8 8 GLU H H 8.245 0.020 1 56 8 8 GLU HA H 4.308 0.020 1 57 8 8 GLU HB2 H 1.915 0.020 2 58 8 8 GLU HB3 H 1.915 0.020 2 59 8 8 GLU HG2 H 2.236 0.020 1 60 8 8 GLU HG3 H 2.236 0.020 1 61 8 8 GLU C C 173.802 0.3 1 62 8 8 GLU CA C 56.572 0.3 1 63 8 8 GLU CB C 30.369 0.3 1 64 8 8 GLU CG C 36.231 0.3 1 65 8 8 GLU N N 120.473 0.3 1 66 9 9 ASP H H 8.404 0.020 1 67 9 9 ASP HA H 4.648 0.020 1 68 9 9 ASP HB2 H 2.592 0.020 2 69 9 9 ASP HB3 H 2.749 0.020 2 70 9 9 ASP C C 173.446 0.3 1 71 9 9 ASP CA C 54.351 0.3 1 72 9 9 ASP CB C 41.407 0.3 1 73 9 9 ASP N N 120.765 0.3 1 74 10 10 GLU H H 8.184 0.020 1 75 10 10 GLU HA H 4.363 0.020 1 76 10 10 GLU HB2 H 1.978 0.020 2 77 10 10 GLU HB3 H 2.030 0.020 2 78 10 10 GLU HG2 H 2.230 0.020 2 79 10 10 GLU HG3 H 2.282 0.020 2 80 10 10 GLU C C 173.802 0.3 1 81 10 10 GLU CA C 56.459 0.3 1 82 10 10 GLU CB C 30.750 0.3 1 83 10 10 GLU CG C 36.231 0.3 1 84 10 10 GLU N N 120.972 0.3 1 85 11 11 VAL H H 8.357 0.020 1 86 11 11 VAL HA H 4.252 0.020 1 87 11 11 VAL HB H 2.016 0.020 1 88 11 11 VAL HG1 H 1.022 0.020 1 89 11 11 VAL HG2 H 0.990 0.020 1 90 11 11 VAL C C 173.612 0.3 1 91 11 11 VAL CA C 62.249 0.3 1 92 11 11 VAL CB C 32.574 0.3 1 93 11 11 VAL CG1 C 23.062 0.3 1 94 11 11 VAL CG2 C 21.463 0.3 1 95 11 11 VAL N N 123.292 0.3 1 96 12 12 THR H H 8.466 0.020 1 97 12 12 THR HA H 4.502 0.020 1 98 12 12 THR HB H 4.293 0.020 1 99 12 12 THR HG2 H 1.233 0.020 1 100 12 12 THR C C 172.238 0.3 1 101 12 12 THR CA C 61.121 0.3 1 102 12 12 THR CB C 70.673 0.3 1 103 12 12 THR CG2 C 21.471 0.3 1 104 12 12 THR N N 118.143 0.3 1 105 13 13 GLY H H 8.542 0.020 1 106 13 13 GLY HA2 H 4.037 0.020 2 107 13 13 GLY HA3 H 4.219 0.020 2 108 13 13 GLY C C 170.461 0.3 1 109 13 13 GLY CA C 45.548 0.3 1 110 13 13 GLY N N 109.939 0.3 1 111 14 14 PRO HA H 4.384 0.020 1 112 14 14 PRO HB2 H 2.351 0.020 2 113 14 14 PRO HB3 H 2.350 0.020 2 114 14 14 PRO HG2 H 2.082 0.020 2 115 14 14 PRO HG3 H 2.006 0.020 2 116 14 14 PRO HD2 H 3.781 0.020 2 117 14 14 PRO HD3 H 3.671 0.020 2 118 14 14 PRO C C 176.147 0.3 1 119 14 14 PRO CA C 64.374 0.3 1 120 14 14 PRO CB C 32.120 0.3 1 121 14 14 PRO CG C 27.477 0.3 1 122 14 14 PRO CD C 50.168 0.3 1 123 15 15 ASP H H 8.379 0.020 1 124 15 15 ASP HA H 4.363 0.020 1 125 15 15 ASP HB2 H 2.738 0.020 1 126 15 15 ASP HB3 H 2.738 0.020 1 127 15 15 ASP C C 174.749 0.3 1 128 15 15 ASP CA C 56.448 0.3 1 129 15 15 ASP CB C 40.402 0.3 1 130 15 15 ASP N N 119.623 0.3 1 131 16 16 ALA H H 8.060 0.020 1 132 16 16 ALA HA H 3.837 0.020 1 133 16 16 ALA HB H 1.407 0.020 1 134 16 16 ALA C C 176.763 0.3 1 135 16 16 ALA CA C 55.413 0.3 1 136 16 16 ALA CB C 17.683 0.3 1 137 16 16 ALA N N 122.831 0.3 1 138 17 17 ASP H H 7.846 0.020 1 139 17 17 ASP HA H 4.351 0.020 1 140 17 17 ASP HB2 H 2.613 0.020 2 141 17 17 ASP HB3 H 2.665 0.020 2 142 17 17 ASP C C 176.905 0.3 1 143 17 17 ASP CA C 57.341 0.3 1 144 17 17 ASP CB C 40.113 0.3 1 145 17 17 ASP N N 117.128 0.3 1 146 18 18 ARG H H 7.680 0.020 1 147 18 18 ARG HA H 3.730 0.020 1 148 18 18 ARG HB2 H 1.128 0.020 2 149 18 18 ARG HB3 H 0.758 0.020 2 150 18 18 ARG HG2 H 0.927 0.020 2 151 18 18 ARG HG3 H 1.377 0.020 2 152 18 18 ARG HD2 H 2.489 0.020 2 153 18 18 ARG HD3 H 2.726 0.020 2 154 18 18 ARG C C 176.550 0.3 1 155 18 18 ARG CA C 58.919 0.3 1 156 18 18 ARG CB C 29.390 0.3 1 157 18 18 ARG CG C 27.176 0.3 1 158 18 18 ARG CD C 43.510 0.3 1 159 18 18 ARG N N 121.742 0.3 1 160 19 19 ALA H H 8.000 0.020 1 161 19 19 ALA HA H 3.867 0.020 1 162 19 19 ALA HB H 1.101 0.020 1 163 19 19 ALA C C 176.550 0.3 1 164 19 19 ALA CA C 54.996 0.3 1 165 19 19 ALA CB C 17.551 0.3 1 166 19 19 ALA N N 122.839 0.3 1 167 20 20 ARG H H 8.353 0.020 1 168 20 20 ARG HA H 3.607 0.020 1 169 20 20 ARG HB2 H 1.134 0.020 2 170 20 20 ARG HB3 H 1.990 0.020 2 171 20 20 ARG HG2 H 1.672 0.020 1 172 20 20 ARG HG3 H 1.672 0.020 1 173 20 20 ARG HD2 H 3.177 0.020 1 174 20 20 ARG HD3 H 3.177 0.020 1 175 20 20 ARG C C 175.176 0.3 1 176 20 20 ARG CA C 61.222 0.3 1 177 20 20 ARG CB C 30.369 0.3 1 178 20 20 ARG CG C 26.627 0.3 1 179 20 20 ARG CD C 43.325 0.3 1 180 20 20 ARG N N 117.069 0.3 1 181 21 21 ALA H H 7.652 0.020 1 182 21 21 ALA HA H 4.037 0.020 1 183 21 21 ALA HB H 1.369 0.020 1 184 21 21 ALA C C 177.900 0.3 1 185 21 21 ALA CA C 54.699 0.3 1 186 21 21 ALA CB C 17.851 0.3 1 187 21 21 ALA N N 119.280 0.3 1 188 22 22 ALA H H 7.689 0.020 1 189 22 22 ALA HA H 4.149 0.020 1 190 22 22 ALA HB H 1.572 0.020 1 191 22 22 ALA C C 177.900 0.3 1 192 22 22 ALA CA C 54.336 0.3 1 193 22 22 ALA CB C 19.402 0.3 1 194 22 22 ALA N N 120.091 0.3 1 195 23 23 ALA H H 8.240 0.020 1 196 23 23 ALA HA H 3.965 0.020 1 197 23 23 ALA HB H 1.286 0.020 1 198 23 23 ALA C C 176.360 0.3 1 199 23 23 ALA CA C 55.272 0.3 1 200 23 23 ALA CB C 19.360 0.3 1 201 23 23 ALA N N 119.943 0.3 1 202 24 24 VAL H H 7.868 0.020 1 203 24 24 VAL HA H 3.725 0.020 1 204 24 24 VAL HB H 2.153 0.020 1 205 24 24 VAL HG1 H 1.000 0.020 1 206 24 24 VAL HG2 H 0.950 0.020 1 207 24 24 VAL C C 175.768 0.3 1 208 24 24 VAL CA C 65.052 0.3 1 209 24 24 VAL CB C 31.375 0.3 1 210 24 24 VAL CG1 C 22.118 0.3 1 211 24 24 VAL CG2 C 22.112 0.3 1 212 24 24 VAL N N 112.340 0.3 1 213 25 25 GLN H H 7.323 0.020 1 214 25 25 GLN HA H 4.039 0.020 1 215 25 25 GLN HB2 H 2.158 0.020 2 216 25 25 GLN HB3 H 2.159 0.020 2 217 25 25 GLN HG2 H 2.417 0.020 2 218 25 25 GLN HG3 H 2.531 0.020 2 219 25 25 GLN HE21 H 6.846 0.020 1 220 25 25 GLN HE22 H 7.480 0.020 1 221 25 25 GLN C C 174.607 0.3 1 222 25 25 GLN CA C 58.030 0.3 1 223 25 25 GLN CB C 28.462 0.3 1 224 25 25 GLN CG C 34.105 0.3 1 225 25 25 GLN N N 119.112 0.3 1 226 25 25 GLN NE2 N 112.154 0.3 1 227 26 26 ALA H H 7.212 0.020 1 228 26 26 ALA HA H 4.313 0.020 1 229 26 26 ALA HB H 1.556 0.020 1 230 26 26 ALA C C 174.583 0.3 1 231 26 26 ALA CA C 52.677 0.3 1 232 26 26 ALA CB C 19.751 0.3 1 233 26 26 ALA N N 118.209 0.3 1 234 27 27 VAL H H 7.312 0.020 1 235 27 27 VAL HA H 4.291 0.020 1 236 27 27 VAL HB H 2.066 0.020 1 237 27 27 VAL HG1 H 0.741 0.020 1 238 27 27 VAL HG2 H 0.740 0.020 1 239 27 27 VAL CA C 58.752 0.3 1 240 27 27 VAL CB C 32.840 0.3 1 241 27 27 VAL CG1 C 19.938 0.3 1 242 27 27 VAL CG2 C 19.934 0.3 1 243 27 27 VAL N N 119.112 0.3 1 244 28 28 PRO HA H 4.378 0.020 1 245 28 28 PRO HB2 H 2.271 0.020 2 246 28 28 PRO HB3 H 1.873 0.020 2 247 28 28 PRO HG2 H 1.933 0.020 2 248 28 28 PRO HG3 H 2.006 0.020 2 249 28 28 PRO HD2 H 3.485 0.020 2 250 28 28 PRO HD3 H 3.566 0.020 2 251 28 28 PRO C C 176.147 0.3 1 252 28 28 PRO CA C 64.090 0.3 1 253 28 28 PRO CB C 31.579 0.3 1 254 28 28 PRO CG C 27.519 0.3 1 255 28 28 PRO CD C 50.134 0.3 1 256 29 29 GLY H H 8.794 0.020 1 257 29 29 GLY HA2 H 3.727 0.020 2 258 29 29 GLY HA3 H 4.092 0.020 2 259 29 29 GLY C C 172.617 0.3 1 260 29 29 GLY CA C 45.210 0.3 1 261 29 29 GLY N N 112.612 0.3 1 262 30 30 GLY H H 8.746 0.020 1 263 30 30 GLY HA2 H 3.241 0.020 2 264 30 30 GLY HA3 H 4.343 0.020 2 265 30 30 GLY C C 169.514 0.3 1 266 30 30 GLY CA C 44.877 0.3 1 267 30 30 GLY N N 107.549 0.3 1 268 31 31 THR H H 8.442 0.020 1 269 31 31 THR HA H 4.523 0.020 1 270 31 31 THR HB H 3.964 0.020 1 271 31 31 THR HG2 H 1.168 0.020 1 272 31 31 THR C C 171.267 0.3 1 273 31 31 THR CA C 61.258 0.3 1 274 31 31 THR CB C 70.713 0.3 1 275 31 31 THR CG2 C 21.539 0.3 1 276 31 31 THR N N 114.195 0.3 1 277 32 32 ALA H H 9.130 0.020 1 278 32 32 ALA HA H 4.605 0.020 1 279 32 32 ALA HB H 1.319 0.020 1 280 32 32 ALA C C 173.991 0.3 1 281 32 32 ALA CA C 51.857 0.3 1 282 32 32 ALA CB C 20.478 0.3 1 283 32 32 ALA N N 130.398 0.3 1 284 33 33 GLY H H 8.774 0.020 1 285 33 33 GLY HA2 H 3.500 0.020 2 286 33 33 GLY HA3 H 4.414 0.020 2 287 33 33 GLY C C 170.295 0.3 1 288 33 33 GLY CA C 44.830 0.3 1 289 33 33 GLY N N 112.887 0.3 1 290 34 34 GLU H H 8.977 0.020 1 291 34 34 GLU HA H 4.100 0.020 1 292 34 34 GLU HB2 H 1.985 0.020 2 293 34 34 GLU HB3 H 1.991 0.020 2 294 34 34 GLU HG2 H 2.372 0.020 2 295 34 34 GLU HG3 H 2.361 0.020 2 296 34 34 GLU C C 172.641 0.3 1 297 34 34 GLU CA C 57.894 0.3 1 298 34 34 GLU CB C 30.452 0.3 1 299 34 34 GLU CG C 36.503 0.3 1 300 34 34 GLU N N 127.346 0.3 1 301 35 35 VAL H H 8.439 0.020 1 302 35 35 VAL HA H 4.863 0.020 1 303 35 35 VAL HB H 2.026 0.020 1 304 35 35 VAL HG1 H 1.106 0.020 1 305 35 35 VAL HG2 H 0.938 0.020 1 306 35 35 VAL C C 172.664 0.3 1 307 35 35 VAL CA C 60.295 0.3 1 308 35 35 VAL CB C 34.166 0.3 1 309 35 35 VAL CG1 C 22.051 0.3 1 310 35 35 VAL CG2 C 22.051 0.3 1 311 35 35 VAL N N 122.148 0.3 1 312 36 36 GLU H H 9.528 0.020 1 313 36 36 GLU HA H 5.007 0.020 1 314 36 36 GLU HB2 H 2.024 0.020 2 315 36 36 GLU HB3 H 1.960 0.020 2 316 36 36 GLU HG2 H 2.235 0.020 1 317 36 36 GLU HG3 H 2.235 0.020 1 318 36 36 GLU C C 173.778 0.3 1 319 36 36 GLU CA C 54.084 0.3 1 320 36 36 GLU CB C 32.574 0.3 1 321 36 36 GLU CG C 35.171 0.3 1 322 36 36 GLU N N 127.230 0.3 1 323 37 37 THR H H 8.642 0.020 1 324 37 37 THR HA H 4.611 0.020 1 325 37 37 THR HB H 4.133 0.020 1 326 37 37 THR HG2 H 1.201 0.020 1 327 37 37 THR C C 171.835 0.3 1 328 37 37 THR CA C 61.444 0.3 1 329 37 37 THR CB C 69.710 0.3 1 330 37 37 THR CG2 C 22.251 0.3 1 331 37 37 THR N N 116.129 0.3 1 332 38 38 GLU H H 7.672 0.020 1 333 38 38 GLU HA H 4.471 0.020 1 334 38 38 GLU HB2 H 1.524 0.020 1 335 38 38 GLU HB3 H 1.524 0.020 1 336 38 38 GLU HG2 H 1.979 0.020 2 337 38 38 GLU HG3 H 1.992 0.020 2 338 38 38 GLU C C 173.422 0.3 1 339 38 38 GLU CA C 55.160 0.3 1 340 38 38 GLU CB C 30.717 0.3 1 341 38 38 GLU CG C 35.038 0.3 1 342 38 38 GLU N N 123.135 0.3 1 343 39 39 THR H H 8.282 0.020 1 344 39 39 THR HA H 4.414 0.020 1 345 39 39 THR HB H 4.210 0.020 1 346 39 39 THR HG2 H 1.085 0.020 1 347 39 39 THR C C 172.427 0.3 1 348 39 39 THR CA C 61.259 0.3 1 349 39 39 THR CB C 69.907 0.3 1 350 39 39 THR CG2 C 21.585 0.3 1 351 39 39 THR N N 113.601 0.3 1 352 40 40 GLY H H 8.263 0.020 1 353 40 40 GLY HA2 H 3.500 0.020 2 354 40 40 GLY HA3 H 4.414 0.020 2 355 40 40 GLY C C 171.456 0.3 1 356 40 40 GLY CA C 44.820 0.3 1 357 40 40 GLY N N 111.108 0.3 1 358 41 41 GLU H H 8.408 0.020 1 359 41 41 GLU HA H 4.244 0.020 1 360 41 41 GLU HB2 H 1.863 0.020 2 361 41 41 GLU HB3 H 2.028 0.020 2 362 41 41 GLU HG2 H 2.194 0.020 1 363 41 41 GLU HG3 H 2.194 0.020 1 364 41 41 GLU C C 174.560 0.3 1 365 41 41 GLU CA C 56.391 0.3 1 366 41 41 GLU CB C 30.065 0.3 1 367 41 41 GLU CG C 36.170 0.3 1 368 41 41 GLU N N 120.424 0.3 1 369 42 42 GLY H H 8.342 0.020 1 370 42 42 GLY HA2 H 3.930 0.020 2 371 42 42 GLY HA3 H 3.963 0.020 2 372 42 42 GLY C C 171.101 0.3 1 373 42 42 GLY CA C 45.273 0.3 1 374 42 42 GLY N N 110.637 0.3 1 375 43 43 ALA H H 8.156 0.020 1 376 43 43 ALA HA H 4.140 0.020 1 377 43 43 ALA HB H 1.345 0.020 1 378 43 43 ALA C C 175.365 0.3 1 379 43 43 ALA CA C 52.690 0.3 1 380 43 43 ALA CB C 19.473 0.3 1 381 43 43 ALA N N 122.114 0.3 1 382 44 44 ALA H H 7.816 0.020 1 383 44 44 ALA HA H 3.930 0.020 1 384 44 44 ALA HB H 1.204 0.020 1 385 44 44 ALA C C 173.233 0.3 1 386 44 44 ALA CA C 52.735 0.3 1 387 44 44 ALA CB C 18.757 0.3 1 388 44 44 ALA N N 120.032 0.3 1 389 45 45 ALA H H 8.841 0.020 1 390 45 45 ALA HA H 4.342 0.020 1 391 45 45 ALA HB H 0.828 0.020 1 392 45 45 ALA C C 174.583 0.3 1 393 45 45 ALA CA C 52.358 0.3 1 394 45 45 ALA CB C 21.297 0.3 1 395 45 45 ALA N N 124.258 0.3 1 396 46 46 TYR H H 7.997 0.020 1 397 46 46 TYR HA H 5.486 0.020 1 398 46 46 TYR HB2 H 2.539 0.020 2 399 46 46 TYR HB3 H 2.843 0.020 2 400 46 46 TYR HD1 H 6.745 0.020 3 401 46 46 TYR HD2 H 6.741 0.020 3 402 46 46 TYR HE1 H 6.342 0.020 3 403 46 46 TYR HE2 H 6.335 0.020 3 404 46 46 TYR C C 172.048 0.3 1 405 46 46 TYR CA C 55.954 0.3 1 406 46 46 TYR CB C 43.586 0.3 1 407 46 46 TYR CD1 C 138.272 0.3 1 408 46 46 TYR CD2 C 138.289 0.3 1 409 46 46 TYR CE1 C 122.862 0.3 1 410 46 46 TYR CE2 C 122.862 0.3 1 411 46 46 TYR N N 114.162 0.3 1 412 47 47 GLY H H 9.216 0.020 1 413 47 47 GLY HA2 H 3.656 0.020 2 414 47 47 GLY HA3 H 5.147 0.020 2 415 47 47 GLY C C 170.106 0.3 1 416 47 47 GLY CA C 44.471 0.3 1 417 47 47 GLY N N 110.989 0.3 1 418 48 48 VAL H H 9.074 0.020 1 419 48 48 VAL HA H 4.883 0.020 1 420 48 48 VAL HB H 1.725 0.020 1 421 48 48 VAL HG1 H 0.833 0.020 1 422 48 48 VAL HG2 H 0.749 0.020 1 423 48 48 VAL C C 172.072 0.3 1 424 48 48 VAL CA C 60.270 0.3 1 425 48 48 VAL CB C 35.361 0.3 1 426 48 48 VAL CG1 C 21.652 0.3 1 427 48 48 VAL CG2 C 21.652 0.3 1 428 48 48 VAL N N 123.795 0.3 1 429 49 49 LEU H H 8.421 0.020 1 430 49 49 LEU HA H 4.737 0.020 1 431 49 49 LEU HB2 H 1.627 0.020 2 432 49 49 LEU HB3 H 1.671 0.020 2 433 49 49 LEU HG H 1.538 0.020 1 434 49 49 LEU HD1 H 0.793 0.020 1 435 49 49 LEU HD2 H 0.717 0.020 1 436 49 49 LEU C C 173.802 0.3 1 437 49 49 LEU CA C 55.068 0.3 1 438 49 49 LEU CB C 42.259 0.3 1 439 49 49 LEU CG C 27.446 0.3 1 440 49 49 LEU CD1 C 24.316 0.3 1 441 49 49 LEU CD2 C 24.316 0.3 1 442 49 49 LEU N N 130.018 0.3 1 443 50 50 VAL H H 9.528 0.020 1 444 50 50 VAL HA H 4.685 0.020 1 445 50 50 VAL HB H 1.890 0.020 1 446 50 50 VAL HG1 H 0.729 0.020 1 447 50 50 VAL HG2 H 0.697 0.020 1 448 50 50 VAL C C 172.214 0.3 1 449 50 50 VAL CA C 61.084 0.3 1 450 50 50 VAL CB C 34.404 0.3 1 451 50 50 VAL CG1 C 22.131 0.3 1 452 50 50 VAL CG2 C 22.118 0.3 1 453 50 50 VAL N N 128.320 0.3 1 454 51 51 THR H H 8.743 0.020 1 455 51 51 THR HA H 4.842 0.020 1 456 51 51 THR HB H 3.932 0.020 1 457 51 51 THR HG2 H 1.252 0.020 1 458 51 51 THR C C 172.735 0.3 1 459 51 51 THR CA C 61.959 0.3 1 460 51 51 THR CB C 69.461 0.3 1 461 51 51 THR CG2 C 21.378 0.3 1 462 51 51 THR N N 122.714 0.3 1 463 52 52 ARG H H 9.404 0.020 1 464 52 52 ARG HA H 4.231 0.020 1 465 52 52 ARG HB2 H 2.039 0.020 2 466 52 52 ARG HB3 H 2.016 0.020 2 467 52 52 ARG HG2 H 1.588 0.020 1 468 52 52 ARG HG3 H 1.588 0.020 1 469 52 52 ARG HD2 H 3.080 0.020 2 470 52 52 ARG HD3 H 3.090 0.020 2 471 52 52 ARG C C 173.612 0.3 1 472 52 52 ARG CA C 56.270 0.3 1 473 52 52 ARG CB C 29.884 0.3 1 474 52 52 ARG CG C 28.685 0.3 1 475 52 52 ARG CD C 43.205 0.3 1 476 52 52 ARG N N 127.522 0.3 1 477 53 53 PRO HA H 4.350 0.020 1 478 53 53 PRO HB2 H 2.414 0.020 2 479 53 53 PRO HB3 H 1.928 0.020 2 480 53 53 PRO HG2 H 2.162 0.020 1 481 53 53 PRO HG3 H 2.162 0.020 1 482 53 53 PRO HD2 H 3.467 0.020 2 483 53 53 PRO HD3 H 3.774 0.020 2 484 53 53 PRO C C 173.825 0.3 1 485 53 53 PRO CA C 65.415 0.3 1 486 53 53 PRO CB C 31.579 0.3 1 487 53 53 PRO CG C 27.705 0.3 1 488 53 53 PRO CD C 50.143 0.3 1 489 54 54 ASP H H 7.299 0.020 1 490 54 54 ASP HA H 4.486 0.020 1 491 54 54 ASP HB2 H 2.602 0.020 2 492 54 54 ASP HB3 H 3.083 0.020 2 493 54 54 ASP C C 174.583 0.3 1 494 54 54 ASP CA C 53.197 0.3 1 495 54 54 ASP CB C 39.746 0.3 1 496 54 54 ASP N N 112.927 0.3 1 497 55 55 GLY H H 8.380 0.020 1 498 55 55 GLY HA2 H 3.523 0.020 2 499 55 55 GLY HA3 H 4.349 0.020 2 500 55 55 GLY C C 172.427 0.3 1 501 55 55 GLY CA C 45.061 0.3 1 502 55 55 GLY N N 108.870 0.3 1 503 56 56 THR H H 8.095 0.020 1 504 56 56 THR HA H 4.361 0.020 1 505 56 56 THR HB H 4.287 0.020 1 506 56 56 THR HG2 H 1.200 0.020 1 507 56 56 THR C C 171.077 0.3 1 508 56 56 THR CA C 62.478 0.3 1 509 56 56 THR CB C 70.596 0.3 1 510 56 56 THR CG2 C 22.251 0.3 1 511 56 56 THR N N 114.273 0.3 1 512 57 57 ARG H H 8.750 0.020 1 513 57 57 ARG HA H 5.420 0.020 1 514 57 57 ARG HB2 H 1.603 0.020 2 515 57 57 ARG HB3 H 1.715 0.020 2 516 57 57 ARG HG2 H 1.664 0.020 1 517 57 57 ARG HG3 H 1.664 0.020 1 518 57 57 ARG HD2 H 3.177 0.020 2 519 57 57 ARG HD3 H 3.152 0.020 2 520 57 57 ARG C C 173.612 0.3 1 521 57 57 ARG CA C 55.084 0.3 1 522 57 57 ARG CB C 33.795 0.3 1 523 57 57 ARG CG C 27.446 0.3 1 524 57 57 ARG CD C 44.095 0.3 1 525 57 57 ARG N N 120.054 0.3 1 526 58 58 VAL H H 9.344 0.020 1 527 58 58 VAL HA H 4.591 0.020 1 528 58 58 VAL HB H 1.857 0.020 1 529 58 58 VAL HG1 H 0.768 0.020 1 530 58 58 VAL HG2 H 0.768 0.020 1 531 58 58 VAL C C 170.461 0.3 1 532 58 58 VAL CA C 59.657 0.3 1 533 58 58 VAL CB C 35.926 0.3 1 534 58 58 VAL CG1 C 21.060 0.3 1 535 58 58 VAL CG2 C 20.890 0.3 1 536 58 58 VAL N N 121.327 0.3 1 537 59 59 GLU H H 9.145 0.020 1 538 59 59 GLU HA H 4.842 0.020 1 539 59 59 GLU HB2 H 1.732 0.020 1 540 59 59 GLU HB3 H 1.732 0.020 1 541 59 59 GLU HG2 H 1.795 0.020 1 542 59 59 GLU HG3 H 1.795 0.020 1 543 59 59 GLU C C 172.214 0.3 1 544 59 59 GLU CA C 54.804 0.3 1 545 59 59 GLU CB C 30.176 0.3 1 546 59 59 GLU CG C 34.305 0.3 1 547 59 59 GLU N N 125.850 0.3 1 548 60 60 VAL H H 9.122 0.020 1 549 60 60 VAL HA H 4.291 0.020 1 550 60 60 VAL HB H 1.943 0.020 1 551 60 60 VAL HG1 H 0.917 0.020 1 552 60 60 VAL HG2 H 0.917 0.020 1 553 60 60 VAL C C 172.830 0.3 1 554 60 60 VAL CA C 61.313 0.3 1 555 60 60 VAL CB C 33.835 0.3 1 556 60 60 VAL CG1 C 22.051 0.3 1 557 60 60 VAL CG2 C 22.051 0.3 1 558 60 60 VAL N N 127.522 0.3 1 559 61 61 HIS H H 8.702 0.020 1 560 61 61 HIS HA H 5.717 0.020 1 561 61 61 HIS HB2 H 2.948 0.020 2 562 61 61 HIS HB3 H 3.220 0.020 2 563 61 61 HIS HD2 H 7.040 0.020 1 564 61 61 HIS HE1 H 7.039 0.020 1 565 61 61 HIS C C 171.669 0.3 1 566 61 61 HIS CA C 55.041 0.3 1 567 61 61 HIS CB C 30.537 0.3 1 568 61 61 HIS CD2 C 123.906 0.3 1 569 61 61 HIS CE1 C 123.906 0.3 1 570 61 61 HIS N N 124.530 0.3 1 571 62 62 LEU H H 9.374 0.020 1 572 62 62 LEU HA H 5.711 0.020 1 573 62 62 LEU HB2 H 1.592 0.020 2 574 62 62 LEU HB3 H 1.926 0.020 2 575 62 62 LEU HG H 0.992 0.020 1 576 62 62 LEU HD1 H 0.715 0.020 1 577 62 62 LEU HD2 H 0.715 0.020 1 578 62 62 LEU C C 174.583 0.3 1 579 62 62 LEU CA C 52.629 0.3 1 580 62 62 LEU CB C 46.654 0.3 1 581 62 62 LEU CG C 28.311 0.3 1 582 62 62 LEU CD1 C 26.580 0.3 1 583 62 62 LEU CD2 C 26.580 0.3 1 584 62 62 LEU N N 122.147 0.3 1 585 63 63 ASP H H 8.750 0.020 1 586 63 63 ASP HA H 4.904 0.020 1 587 63 63 ASP HB2 H 3.408 0.020 2 588 63 63 ASP HB3 H 2.654 0.020 2 589 63 63 ASP C C 174.583 0.3 1 590 63 63 ASP CA C 52.596 0.3 1 591 63 63 ASP CB C 41.940 0.3 1 592 63 63 ASP N N 121.561 0.3 1 593 64 64 ARG H H 8.282 0.020 1 594 64 64 ARG HA H 3.704 0.020 1 595 64 64 ARG HB2 H 1.701 0.020 2 596 64 64 ARG HB3 H 1.791 0.020 2 597 64 64 ARG HG2 H 1.535 0.020 2 598 64 64 ARG HG3 H 1.534 0.020 2 599 64 64 ARG HD2 H 3.115 0.020 2 600 64 64 ARG HD3 H 3.115 0.020 2 601 64 64 ARG C C 173.399 0.3 1 602 64 64 ARG CA C 58.043 0.3 1 603 64 64 ARG CB C 29.684 0.3 1 604 64 64 ARG CG C 26.780 0.3 1 605 64 64 ARG CD C 43.362 0.3 1 606 64 64 ARG N N 114.335 0.3 1 607 65 65 ASP H H 7.968 0.020 1 608 65 65 ASP HA H 4.768 0.020 1 609 65 65 ASP HB2 H 2.531 0.020 2 610 65 65 ASP HB3 H 2.925 0.020 2 611 65 65 ASP C C 172.451 0.3 1 612 65 65 ASP CA C 54.750 0.3 1 613 65 65 ASP CB C 41.196 0.3 1 614 65 65 ASP N N 119.080 0.3 1 615 66 66 PHE H H 7.959 0.020 1 616 66 66 PHE HA H 3.654 0.020 1 617 66 66 PHE HB2 H 2.948 0.020 2 618 66 66 PHE HB3 H 3.325 0.020 2 619 66 66 PHE HD1 H 6.667 0.020 1 620 66 66 PHE HD2 H 6.667 0.020 1 621 66 66 PHE HE1 H 6.660 0.020 3 622 66 66 PHE HE2 H 6.935 0.020 3 623 66 66 PHE HZ H 6.333 0.020 1 624 66 66 PHE C C 171.077 0.3 1 625 66 66 PHE CA C 60.490 0.3 1 626 66 66 PHE CB C 34.613 0.3 1 627 66 66 PHE CD1 C 118.128 0.3 1 628 66 66 PHE CD2 C 118.128 0.3 1 629 66 66 PHE CE1 C 135.339 0.3 1 630 66 66 PHE CE2 C 137.131 0.3 1 631 66 66 PHE CZ C 118.085 0.3 1 632 66 66 PHE N N 112.809 0.3 1 633 67 67 ARG H H 8.377 0.020 1 634 67 67 ARG HA H 4.433 0.020 1 635 67 67 ARG HB2 H 1.736 0.020 2 636 67 67 ARG HB3 H 1.880 0.020 2 637 67 67 ARG HG2 H 1.531 0.020 1 638 67 67 ARG HG3 H 1.531 0.020 1 639 67 67 ARG HD2 H 3.230 0.020 1 640 67 67 ARG HD3 H 3.230 0.020 1 641 67 67 ARG C C 174.583 0.3 1 642 67 67 ARG CA C 55.337 0.3 1 643 67 67 ARG CB C 30.446 0.3 1 644 67 67 ARG CG C 27.712 0.3 1 645 67 67 ARG CD C 43.496 0.3 1 646 67 67 ARG N N 119.143 0.3 1 647 68 68 VAL H H 8.567 0.020 1 648 68 68 VAL HA H 3.896 0.020 1 649 68 68 VAL HB H 1.968 0.020 1 650 68 68 VAL HG1 H 0.853 0.020 1 651 68 68 VAL HG2 H 0.868 0.020 1 652 68 68 VAL C C 174.204 0.3 1 653 68 68 VAL CA C 63.963 0.3 1 654 68 68 VAL CB C 31.977 0.3 1 655 68 68 VAL CG1 C 22.518 0.3 1 656 68 68 VAL CG2 C 21.252 0.3 1 657 68 68 VAL N N 123.146 0.3 1 658 69 69 LEU H H 9.209 0.020 1 659 69 69 LEU HA H 4.423 0.020 1 660 69 69 LEU HB2 H 1.546 0.020 2 661 69 69 LEU HB3 H 1.546 0.020 2 662 69 69 LEU HG H 0.727 0.020 1 663 69 69 LEU HD1 H 0.820 0.020 1 664 69 69 LEU HD2 H 0.837 0.020 1 665 69 69 LEU C C 174.204 0.3 1 666 69 69 LEU CA C 55.394 0.3 1 667 69 69 LEU CB C 43.348 0.3 1 668 69 69 LEU CG C 25.847 0.3 1 669 69 69 LEU CD1 C 22.518 0.3 1 670 69 69 LEU CD2 C 22.518 0.3 1 671 69 69 LEU N N 129.489 0.3 1 672 70 70 ASP H H 7.819 0.020 1 673 70 70 ASP HA H 4.741 0.020 1 674 70 70 ASP HB2 H 2.763 0.020 2 675 70 70 ASP HB3 H 2.833 0.020 2 676 70 70 ASP C C 171.883 0.3 1 677 70 70 ASP CA C 53.802 0.3 1 678 70 70 ASP CB C 42.525 0.3 1 679 70 70 ASP N N 115.427 0.3 1 680 71 71 THR H H 8.211 0.020 1 681 71 71 THR HA H 4.976 0.020 1 682 71 71 THR HB H 3.966 0.020 1 683 71 71 THR HG2 H 1.095 0.020 1 684 71 71 THR C C 171.077 0.3 1 685 71 71 THR CA C 60.439 0.3 1 686 71 71 THR CB C 70.741 0.3 1 687 71 71 THR CG2 C 22.112 0.3 1 688 71 71 THR N N 111.341 0.3 1 689 72 72 GLU H H 8.742 0.020 1 690 72 72 GLU HA H 4.970 0.020 1 691 72 72 GLU HB2 H 1.973 0.020 2 692 72 72 GLU HB3 H 1.971 0.020 2 693 72 72 GLU HG2 H 2.306 0.020 1 694 72 72 GLU HG3 H 2.306 0.020 1 695 72 72 GLU C C 170.674 0.3 1 696 72 72 GLU CA C 53.416 0.3 1 697 72 72 GLU CB C 31.666 0.3 1 698 72 72 GLU CG C 35.463 0.3 1 699 72 72 GLU N N 122.766 0.3 1 700 73 73 PRO HA H 4.511 0.020 1 701 73 73 PRO HB2 H 2.426 0.020 1 702 73 73 PRO HB3 H 2.426 0.020 1 703 73 73 PRO HG2 H 1.995 0.020 2 704 73 73 PRO HG3 H 2.153 0.020 2 705 73 73 PRO HD2 H 3.774 0.020 2 706 73 73 PRO HD3 H 3.870 0.020 2 707 73 73 PRO C C 174.228 0.3 1 708 73 73 PRO CA C 63.523 0.3 1 709 73 73 PRO CB C 32.110 0.3 1 710 73 73 PRO CG C 27.705 0.3 1 711 73 73 PRO CD C 50.703 0.3 1 712 74 74 ALA H H 8.222 0.020 1 713 74 74 ALA HA H 4.516 0.020 1 714 74 74 ALA HB H 1.230 0.020 1 715 74 74 ALA C C 174.394 0.3 1 716 74 74 ALA CA C 51.563 0.3 1 717 74 74 ALA CB C 19.854 0.3 1 718 74 74 ALA N N 125.873 0.3 1 719 75 75 ASP H H 8.279 0.020 1 720 75 75 ASP HA H 4.653 0.020 1 721 75 75 ASP HB2 H 2.665 0.020 2 722 75 75 ASP HB3 H 2.705 0.020 2 723 75 75 ASP C C 174.204 0.3 1 724 75 75 ASP CA C 54.499 0.3 1 725 75 75 ASP CB C 41.711 0.3 1 726 75 75 ASP N N 119.332 0.3 1 727 76 76 GLY H H 8.347 0.020 1 728 76 76 GLY HA2 H 3.978 0.020 1 729 76 76 GLY HA3 H 3.978 0.020 1 730 76 76 GLY C C 171.456 0.3 1 731 76 76 GLY CA C 45.365 0.3 1 732 76 76 GLY N N 109.082 0.3 1 733 77 77 ASP H H 8.316 0.020 1 734 77 77 ASP HA H 4.653 0.020 1 735 77 77 ASP HB2 H 2.645 0.020 2 736 77 77 ASP HB3 H 2.706 0.020 2 737 77 77 ASP C C 174.560 0.3 1 738 77 77 ASP CA C 54.399 0.3 1 739 77 77 ASP CB C 41.596 0.3 1 740 77 77 ASP N N 120.352 0.3 1 741 78 78 GLY H H 8.473 0.020 1 742 78 78 GLY HA2 H 3.959 0.020 1 743 78 78 GLY HA3 H 3.959 0.020 1 744 78 78 GLY C C 172.427 0.3 1 745 78 78 GLY CA C 45.664 0.3 1 746 78 78 GLY N N 109.638 0.3 1 747 79 79 GLY H H 8.380 0.020 1 748 79 79 GLY HA2 H 3.958 0.020 2 749 79 79 GLY HA3 H 3.957 0.020 2 750 79 79 GLY C C 171.646 0.3 1 751 79 79 GLY CA C 45.046 0.3 1 752 79 79 GLY N N 108.935 0.3 1 753 80 80 LEU H H 8.127 0.020 1 754 80 80 LEU HA H 4.381 0.020 1 755 80 80 LEU HB2 H 1.623 0.020 2 756 80 80 LEU HB3 H 1.628 0.020 2 757 80 80 LEU HG H 1.623 0.020 1 758 80 80 LEU HD1 H 0.923 0.020 1 759 80 80 LEU HD2 H 0.861 0.020 1 760 80 80 LEU C C 174.204 0.3 1 761 80 80 LEU CA C 55.185 0.3 1 762 80 80 LEU CB C 42.549 0.3 1 763 80 80 LEU CG C 27.175 0.3 1 764 80 80 LEU CD1 C 24.889 0.3 1 765 80 80 LEU CD2 C 23.290 0.3 1 766 80 80 LEU N N 121.761 0.3 1 767 81 81 GLU H H 7.926 0.020 1 768 81 81 GLU HA H 4.098 0.020 1 769 81 81 GLU HB2 H 1.881 0.020 2 770 81 81 GLU HB3 H 2.026 0.020 2 771 81 81 GLU CA C 58.077 0.3 1 772 81 81 GLU CB C 31.283 0.3 1 773 81 81 GLU N N 126.247 0.3 1 stop_ save_