data_11131 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the FYVE domain from human FYVE domain containing 27 isoform b protein ; _BMRB_accession_number 11131 _BMRB_flat_file_name bmr11131.str _Entry_type original _Submission_date 2010-03-31 _Accession_date 2010-03-31 _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 Tomizawa T. . . 2 Kigawa T. . . 3 Koshiba S. . . 4 Inoue M. . . 5 Yokoyama S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 419 "13C chemical shifts" 311 "15N chemical shifts" 76 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-04-01 original author . stop_ _Original_release_date 2011-04-01 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of the FYVE domain from human FYVE domain containing 27 isoform b protein ; _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 Tomizawa T. . . 2 Kigawa T. . . 3 Koshiba S. . . 4 Inoue M. . . 5 Yokoyama S. . . stop_ _Journal_abbreviation . _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 'Zinc finger, FYVE domain containing 27 isoform b' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'FYVE domain' $entity_1 'ZINC ION no.1' $ZN 'ZINC ION no.2' $ZN 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_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'FYVE domain' _Molecular_mass . _Mol_thiol_state 'free and other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 84 _Mol_residue_sequence ; GSSGSSGRYPTNNFGNCTGC SATFSVLKKRRSCSNCGNSF CSRCCSFKVPKSSMGATAPE AQRETVFVCASCNQTLSKSG PSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 ARG 9 TYR 10 PRO 11 THR 12 ASN 13 ASN 14 PHE 15 GLY 16 ASN 17 CYS 18 THR 19 GLY 20 CYS 21 SER 22 ALA 23 THR 24 PHE 25 SER 26 VAL 27 LEU 28 LYS 29 LYS 30 ARG 31 ARG 32 SER 33 CYS 34 SER 35 ASN 36 CYS 37 GLY 38 ASN 39 SER 40 PHE 41 CYS 42 SER 43 ARG 44 CYS 45 CYS 46 SER 47 PHE 48 LYS 49 VAL 50 PRO 51 LYS 52 SER 53 SER 54 MET 55 GLY 56 ALA 57 THR 58 ALA 59 PRO 60 GLU 61 ALA 62 GLN 63 ARG 64 GLU 65 THR 66 VAL 67 PHE 68 VAL 69 CYS 70 ALA 71 SER 72 CYS 73 ASN 74 GLN 75 THR 76 LEU 77 SER 78 LYS 79 SER 80 GLY 81 PRO 82 SER 83 SER 84 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 1X4U "Solution Structure Of The Fyve Domain From Human Fyve Domain Containing 27 Isoform B Protein" 100.00 84 100.00 100.00 3.15e-49 DBJ BAC05200 "unnamed protein product [Homo sapiens]" 84.52 318 100.00 100.00 6.66e-41 DBJ BAC11260 "unnamed protein product [Homo sapiens]" 84.52 404 100.00 100.00 1.85e-40 DBJ BAH12306 "unnamed protein product [Homo sapiens]" 84.52 311 100.00 100.00 5.16e-41 DBJ BAH12390 "unnamed protein product [Homo sapiens]" 84.52 372 100.00 100.00 9.74e-41 DBJ BAH13112 "unnamed protein product [Homo sapiens]" 84.52 286 98.59 98.59 6.19e-40 EMBL CAD38913 "hypothetical protein [Homo sapiens]" 84.52 348 100.00 100.00 9.14e-41 EMBL CAH92258 "hypothetical protein [Pongo abelii]" 84.52 411 100.00 100.00 1.84e-40 GB AAH30621 "Zinc finger, FYVE domain containing 27 [Homo sapiens]" 84.52 411 100.00 100.00 1.67e-40 GB AAH61741 "Zinc finger, FYVE domain containing 27 [Rattus norvegicus]" 84.52 336 97.18 98.59 1.24e-39 GB AIC61199 "ZFYVE27, partial [synthetic construct]" 84.52 343 100.00 100.00 8.75e-41 GB AKI69883 "ZFYVE27, partial [synthetic construct]" 84.52 343 100.00 100.00 8.30e-41 GB EAW49895 "zinc finger, FYVE domain containing 27, isoform CRA_a [Homo sapiens]" 84.52 404 100.00 100.00 2.06e-40 REF NP_001002261 "protrudin isoform a [Homo sapiens]" 84.52 416 100.00 100.00 1.78e-40 REF NP_001002262 "protrudin isoform c [Homo sapiens]" 84.52 404 100.00 100.00 2.06e-40 REF NP_001126322 "protrudin [Pongo abelii]" 84.52 411 100.00 100.00 1.84e-40 REF NP_001167590 "protrudin isoform d [Homo sapiens]" 84.52 372 100.00 100.00 1.06e-40 REF NP_001167591 "protrudin isoform e [Homo sapiens]" 84.52 318 100.00 100.00 6.66e-41 SP Q5R7K2 "RecName: Full=Protrudin; AltName: Full=Zinc finger FYVE domain-containing protein 27" 84.52 411 100.00 100.00 1.84e-40 SP Q5T4F4 "RecName: Full=Protrudin; AltName: Full=Zinc finger FYVE domain-containing protein 27" 84.52 411 100.00 100.00 1.71e-40 SP Q6P7B7 "RecName: Full=Protrudin; AltName: Full=Zinc finger FYVE domain-containing protein 27" 84.52 404 97.18 98.59 2.49e-39 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 16:52:42 2009 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'cell free synthesis' . Escherichia coli . P041206-02 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.83mM zf-AN1 domain {U-15N,13C;} 20mM d-Tris-HCl(pH {7.0);} 100mM {NaCl;} 1mM {d-DTT;} 50uM {EDTA-2ZN;} 0.02% {NaN3;} 10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.83 mM '[U-13C; U-15N]' d-Tris-HCl 20 mM 'natural abundance' NaCl 100 mM 'natural abundance' d-DTT 1 mM 'natural abundance' ZnCl2 0.25 mM 'natural abundance' IDA 1 mM 'natural abundance' NaN3 0.02 % 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 20030801 loop_ _Vendor _Address _Electronic_address 'Delaglio, F.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRview _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Vendor _Address _Electronic_address 'Johnson, B.A.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Kujira _Saveframe_category software _Name Kujira _Version 0.9295 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0.17 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 120 0.1 mM pH 7.0 0.05 pH pressure 1 0.001 atm temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference_1 _Saveframe_category chemical_shift_reference _Details ; Chemical shift reference of 1H was based on the proton of water (4.784ppm at 298K) and then those of 15N and 13C were calculated based on their gyromagnetic ratios. ; 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 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 . indirect . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_chemical_shift_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $XWINNMR $NMRPipe $NMRview $Kujira $CYANA stop_ loop_ _Experiment_label '3D 15N-separated NOESY' '3D 13C-separated NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name 'FYVE domain' _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 7 7 GLY HA2 H 3.813 0.030 1 2 7 7 GLY HA3 H 3.813 0.030 1 3 7 7 GLY C C 171.416 0.300 1 4 7 7 GLY CA C 42.947 0.300 1 5 8 8 ARG H H 7.896 0.030 1 6 8 8 ARG HA H 4.108 0.030 1 7 8 8 ARG HB2 H 1.505 0.030 1 8 8 8 ARG HB3 H 1.505 0.030 1 9 8 8 ARG HD2 H 2.999 0.030 1 10 8 8 ARG HD3 H 2.999 0.030 1 11 8 8 ARG HG2 H 1.335 0.030 2 12 8 8 ARG HG3 H 1.278 0.030 2 13 8 8 ARG C C 173.285 0.300 1 14 8 8 ARG CA C 53.710 0.300 1 15 8 8 ARG CB C 28.535 0.300 1 16 8 8 ARG CD C 40.908 0.300 1 17 8 8 ARG CG C 24.606 0.300 1 18 8 8 ARG N N 119.788 0.300 1 19 9 9 TYR H H 8.076 0.030 1 20 9 9 TYR HA H 4.757 0.030 1 21 9 9 TYR HB2 H 2.710 0.030 2 22 9 9 TYR HB3 H 2.976 0.030 2 23 9 9 TYR HD1 H 7.044 0.030 1 24 9 9 TYR HD2 H 7.044 0.030 1 25 9 9 TYR HE1 H 6.711 0.030 1 26 9 9 TYR HE2 H 6.711 0.030 1 27 9 9 TYR C C 171.598 0.300 1 28 9 9 TYR CA C 53.264 0.300 1 29 9 9 TYR CB C 35.907 0.300 1 30 9 9 TYR CD1 C 131.152 0.300 1 31 9 9 TYR CD2 C 131.152 0.300 1 32 9 9 TYR CE1 C 115.732 0.300 1 33 9 9 TYR CE2 C 115.732 0.300 1 34 9 9 TYR N N 121.159 0.300 1 35 10 10 PRO HA H 4.374 0.030 1 36 10 10 PRO HB2 H 1.832 0.030 2 37 10 10 PRO HB3 H 2.178 0.030 2 38 10 10 PRO HD2 H 3.653 0.030 2 39 10 10 PRO HD3 H 3.463 0.030 2 40 10 10 PRO HG2 H 1.892 0.030 1 41 10 10 PRO HG3 H 1.892 0.030 1 42 10 10 PRO C C 174.672 0.300 1 43 10 10 PRO CA C 60.911 0.300 1 44 10 10 PRO CB C 29.823 0.300 1 45 10 10 PRO CD C 48.289 0.300 1 46 10 10 PRO CG C 25.051 0.300 1 47 11 11 THR H H 8.114 0.030 1 48 11 11 THR HA H 4.283 0.030 1 49 11 11 THR HB H 4.150 0.030 1 50 11 11 THR HG2 H 1.070 0.030 1 51 11 11 THR C C 171.914 0.300 1 52 11 11 THR CA C 59.398 0.300 1 53 11 11 THR CB C 67.718 0.300 1 54 11 11 THR CG2 C 19.229 0.300 1 55 11 11 THR N N 113.541 0.300 1 56 12 12 ASN HA H 4.411 0.030 1 57 12 12 ASN HB2 H 2.804 0.030 1 58 12 12 ASN HB3 H 2.804 0.030 1 59 12 12 ASN HD21 H 7.459 0.030 2 60 12 12 ASN HD22 H 6.804 0.030 2 61 12 12 ASN CA C 53.515 0.300 1 62 12 12 ASN CB C 37.871 0.300 1 63 12 12 ASN ND2 N 112.615 0.300 1 64 13 13 ASN HA H 4.528 0.030 1 65 13 13 ASN HB2 H 2.466 0.030 2 66 13 13 ASN HB3 H 2.583 0.030 2 67 13 13 ASN HD21 H 6.717 0.030 2 68 13 13 ASN HD22 H 7.356 0.030 2 69 13 13 ASN C C 172.510 0.300 1 70 13 13 ASN CA C 50.695 0.300 1 71 13 13 ASN CB C 36.441 0.300 1 72 13 13 ASN ND2 N 112.356 0.300 1 73 14 14 PHE H H 8.170 0.030 1 74 14 14 PHE HA H 4.558 0.030 1 75 14 14 PHE HB2 H 3.116 0.030 2 76 14 14 PHE HB3 H 2.863 0.030 2 77 14 14 PHE HD1 H 7.101 0.030 1 78 14 14 PHE HD2 H 7.101 0.030 1 79 14 14 PHE HE1 H 7.228 0.030 1 80 14 14 PHE HE2 H 7.228 0.030 1 81 14 14 PHE HZ H 7.168 0.030 1 82 14 14 PHE C C 173.833 0.300 1 83 14 14 PHE CA C 55.626 0.300 1 84 14 14 PHE CB C 37.344 0.300 1 85 14 14 PHE CD1 C 129.238 0.300 1 86 14 14 PHE CD2 C 129.238 0.300 1 87 14 14 PHE CE1 C 129.105 0.300 1 88 14 14 PHE CE2 C 129.105 0.300 1 89 14 14 PHE CZ C 127.473 0.300 1 90 14 14 PHE N N 119.470 0.300 1 91 15 15 GLY H H 8.249 0.030 1 92 15 15 GLY HA2 H 3.831 0.030 2 93 15 15 GLY HA3 H 4.046 0.030 2 94 15 15 GLY C C 170.233 0.300 1 95 15 15 GLY CA C 42.866 0.300 1 96 15 15 GLY N N 108.171 0.300 1 97 16 16 ASN H H 7.812 0.030 1 98 16 16 ASN HA H 4.606 0.030 1 99 16 16 ASN HB2 H 2.072 0.030 1 100 16 16 ASN HB3 H 2.072 0.030 1 101 16 16 ASN HD21 H 7.003 0.030 2 102 16 16 ASN HD22 H 6.595 0.030 2 103 16 16 ASN C C 171.087 0.300 1 104 16 16 ASN CA C 48.963 0.300 1 105 16 16 ASN CB C 39.080 0.300 1 106 16 16 ASN N N 115.749 0.300 1 107 16 16 ASN ND2 N 111.994 0.300 1 108 17 17 CYS H H 8.354 0.030 1 109 17 17 CYS HA H 3.837 0.030 1 110 17 17 CYS HB2 H 3.087 0.030 2 111 17 17 CYS HB3 H 2.491 0.030 2 112 17 17 CYS C C 175.041 0.300 1 113 17 17 CYS CA C 57.852 0.300 1 114 17 17 CYS CB C 28.087 0.300 1 115 17 17 CYS N N 121.970 0.300 1 116 18 18 THR H H 8.306 0.030 1 117 18 18 THR HA H 3.742 0.030 1 118 18 18 THR HB H 3.072 0.030 1 119 18 18 THR HG2 H 1.077 0.030 1 120 18 18 THR C C 171.942 0.300 1 121 18 18 THR CA C 63.924 0.300 1 122 18 18 THR CB C 66.742 0.300 1 123 18 18 THR CG2 C 19.059 0.300 1 124 18 18 THR N N 126.828 0.300 1 125 19 19 GLY H H 9.488 0.030 1 126 19 19 GLY HA2 H 4.306 0.030 1 127 19 19 GLY HA3 H 4.306 0.030 1 128 19 19 GLY C C 172.486 0.300 1 129 19 19 GLY CA C 44.182 0.300 1 130 19 19 GLY N N 113.732 0.300 1 131 20 20 CYS H H 8.317 0.030 1 132 20 20 CYS HA H 4.917 0.030 1 133 20 20 CYS HB2 H 3.128 0.030 2 134 20 20 CYS HB3 H 2.441 0.030 2 135 20 20 CYS C C 174.311 0.300 1 136 20 20 CYS CA C 56.666 0.300 1 137 20 20 CYS CB C 30.638 0.300 1 138 20 20 CYS N N 120.298 0.300 1 139 21 21 SER H H 7.781 0.030 1 140 21 21 SER HA H 4.111 0.030 1 141 21 21 SER HB2 H 3.900 0.030 2 142 21 21 SER HB3 H 4.077 0.030 2 143 21 21 SER C C 170.625 0.300 1 144 21 21 SER CA C 58.877 0.300 1 145 21 21 SER CB C 60.045 0.300 1 146 21 21 SER N N 115.071 0.300 1 147 22 22 ALA H H 8.569 0.030 1 148 22 22 ALA HA H 4.078 0.030 1 149 22 22 ALA HB H 1.197 0.030 1 150 22 22 ALA C C 174.792 0.300 1 151 22 22 ALA CA C 50.994 0.300 1 152 22 22 ALA CB C 17.605 0.300 1 153 22 22 ALA N N 126.261 0.300 1 154 23 23 THR H H 8.124 0.030 1 155 23 23 THR HA H 4.099 0.030 1 156 23 23 THR HB H 3.903 0.030 1 157 23 23 THR HG2 H 1.187 0.030 1 158 23 23 THR C C 172.772 0.300 1 159 23 23 THR CA C 59.610 0.300 1 160 23 23 THR CB C 67.511 0.300 1 161 23 23 THR CG2 C 19.741 0.300 1 162 23 23 THR N N 115.708 0.300 1 163 24 24 PHE H H 7.908 0.030 1 164 24 24 PHE HA H 4.884 0.030 1 165 24 24 PHE HB2 H 3.245 0.030 2 166 24 24 PHE HB3 H 2.624 0.030 2 167 24 24 PHE HD1 H 7.009 0.030 1 168 24 24 PHE HD2 H 7.009 0.030 1 169 24 24 PHE HE1 H 6.815 0.030 1 170 24 24 PHE HE2 H 6.815 0.030 1 171 24 24 PHE HZ H 6.487 0.030 1 172 24 24 PHE C C 173.079 0.300 1 173 24 24 PHE CA C 55.323 0.300 1 174 24 24 PHE CB C 36.485 0.300 1 175 24 24 PHE CD1 C 129.067 0.300 1 176 24 24 PHE CD2 C 129.067 0.300 1 177 24 24 PHE CE1 C 128.059 0.300 1 178 24 24 PHE CE2 C 128.059 0.300 1 179 24 24 PHE CZ C 125.305 0.300 1 180 24 24 PHE N N 123.827 0.300 1 181 25 25 SER HA H 4.393 0.030 1 182 25 25 SER HB2 H 3.769 0.030 2 183 25 25 SER HB3 H 4.058 0.030 2 184 25 25 SER CA C 55.291 0.300 1 185 25 25 SER CB C 63.455 0.300 1 186 26 26 VAL HA H 3.850 0.030 1 187 26 26 VAL HB H 2.045 0.030 1 188 26 26 VAL HG1 H 0.897 0.030 1 189 26 26 VAL HG2 H 0.897 0.030 1 190 26 26 VAL C C 174.090 0.300 1 191 26 26 VAL CA C 62.359 0.300 1 192 26 26 VAL CB C 29.545 0.300 1 193 26 26 VAL CG1 C 18.708 0.300 1 194 26 26 VAL CG2 C 18.708 0.300 1 195 27 27 LEU H H 7.625 0.030 1 196 27 27 LEU HA H 4.169 0.030 1 197 27 27 LEU HB2 H 1.401 0.030 2 198 27 27 LEU HB3 H 1.453 0.030 2 199 27 27 LEU HD1 H 0.771 0.030 1 200 27 27 LEU HD2 H 0.730 0.030 1 201 27 27 LEU HG H 1.457 0.030 1 202 27 27 LEU C C 174.876 0.300 1 203 27 27 LEU CA C 53.229 0.300 1 204 27 27 LEU CB C 40.424 0.300 1 205 27 27 LEU CD1 C 22.545 0.300 2 206 27 27 LEU CD2 C 20.468 0.300 2 207 27 27 LEU CG C 24.627 0.300 1 208 27 27 LEU N N 118.098 0.300 1 209 28 28 LYS H H 7.540 0.030 1 210 28 28 LYS HA H 4.379 0.030 1 211 28 28 LYS HB2 H 1.660 0.030 2 212 28 28 LYS HB3 H 1.827 0.030 2 213 28 28 LYS HD2 H 1.577 0.030 1 214 28 28 LYS HD3 H 1.577 0.030 1 215 28 28 LYS HE2 H 2.861 0.030 1 216 28 28 LYS HE3 H 2.861 0.030 1 217 28 28 LYS HG2 H 1.297 0.030 1 218 28 28 LYS HG3 H 1.297 0.030 1 219 28 28 LYS C C 172.232 0.300 1 220 28 28 LYS CA C 52.946 0.300 1 221 28 28 LYS CB C 29.818 0.300 1 222 28 28 LYS CD C 26.640 0.300 1 223 28 28 LYS CE C 39.514 0.300 1 224 28 28 LYS CG C 22.231 0.300 1 225 28 28 LYS N N 122.488 0.300 1 226 29 29 LYS H H 7.842 0.030 1 227 29 29 LYS HA H 4.190 0.030 1 228 29 29 LYS HB2 H 1.691 0.030 2 229 29 29 LYS HB3 H 1.583 0.030 2 230 29 29 LYS HD2 H 1.587 0.030 1 231 29 29 LYS HD3 H 1.587 0.030 1 232 29 29 LYS HE2 H 2.929 0.030 1 233 29 29 LYS HE3 H 2.929 0.030 1 234 29 29 LYS HG2 H 1.356 0.030 2 235 29 29 LYS HG3 H 1.308 0.030 2 236 29 29 LYS C C 174.333 0.300 1 237 29 29 LYS CA C 54.192 0.300 1 238 29 29 LYS CB C 31.348 0.300 1 239 29 29 LYS CD C 26.924 0.300 1 240 29 29 LYS CE C 39.900 0.300 1 241 29 29 LYS CG C 22.954 0.300 1 242 29 29 LYS N N 121.741 0.300 1 243 30 30 ARG H H 7.908 0.030 1 244 30 30 ARG HA H 3.680 0.030 1 245 30 30 ARG HB2 H 0.534 0.030 2 246 30 30 ARG HB3 H 0.784 0.030 2 247 30 30 ARG HD2 H 2.491 0.030 2 248 30 30 ARG HD3 H 2.606 0.030 2 249 30 30 ARG HG2 H 0.656 0.030 1 250 30 30 ARG HG3 H 0.656 0.030 1 251 30 30 ARG C C 173.109 0.300 1 252 30 30 ARG CA C 53.598 0.300 1 253 30 30 ARG CB C 29.013 0.300 1 254 30 30 ARG CD C 40.970 0.300 1 255 30 30 ARG CG C 23.761 0.300 1 256 30 30 ARG N N 121.104 0.300 1 257 31 31 ARG H H 9.142 0.030 1 258 31 31 ARG HA H 4.448 0.030 1 259 31 31 ARG HB2 H 1.555 0.030 1 260 31 31 ARG HB3 H 1.555 0.030 1 261 31 31 ARG HD2 H 2.847 0.030 2 262 31 31 ARG HD3 H 2.792 0.030 2 263 31 31 ARG HG2 H 1.453 0.030 2 264 31 31 ARG HG3 H 1.359 0.030 2 265 31 31 ARG C C 172.468 0.300 1 266 31 31 ARG CA C 52.512 0.300 1 267 31 31 ARG CB C 31.052 0.300 1 268 31 31 ARG CD C 41.589 0.300 1 269 31 31 ARG CG C 24.053 0.300 1 270 31 31 ARG N N 124.475 0.300 1 271 32 32 SER H H 8.573 0.030 1 272 32 32 SER HA H 5.167 0.030 1 273 32 32 SER HB2 H 3.500 0.030 1 274 32 32 SER HB3 H 3.500 0.030 1 275 32 32 SER C C 172.032 0.300 1 276 32 32 SER CA C 54.570 0.300 1 277 32 32 SER CB C 61.586 0.300 1 278 32 32 SER N N 117.968 0.300 1 279 33 33 CYS H H 8.712 0.030 1 280 33 33 CYS HA H 4.232 0.030 1 281 33 33 CYS HB2 H 3.585 0.030 2 282 33 33 CYS HB3 H 2.981 0.030 2 283 33 33 CYS C C 175.914 0.300 1 284 33 33 CYS CA C 57.939 0.300 1 285 33 33 CYS CB C 29.177 0.300 1 286 33 33 CYS N N 127.133 0.300 1 287 34 34 SER H H 8.414 0.030 1 288 34 34 SER HA H 4.159 0.030 1 289 34 34 SER HB2 H 3.686 0.030 2 290 34 34 SER HB3 H 3.819 0.030 2 291 34 34 SER C C 170.616 0.300 1 292 34 34 SER CA C 59.645 0.300 1 293 34 34 SER CB C 61.445 0.300 1 294 34 34 SER N N 125.467 0.300 1 295 35 35 ASN H H 9.138 0.030 1 296 35 35 ASN HA H 4.919 0.030 1 297 35 35 ASN HB2 H 3.521 0.030 2 298 35 35 ASN HB3 H 2.264 0.030 2 299 35 35 ASN HD21 H 7.043 0.030 2 300 35 35 ASN HD22 H 8.601 0.030 2 301 35 35 ASN C C 172.511 0.300 1 302 35 35 ASN CA C 53.722 0.300 1 303 35 35 ASN CB C 37.964 0.300 1 304 35 35 ASN N N 120.308 0.300 1 305 35 35 ASN ND2 N 115.445 0.300 1 306 36 36 CYS H H 8.573 0.030 1 307 36 36 CYS HA H 4.732 0.030 1 308 36 36 CYS HB2 H 3.181 0.030 2 309 36 36 CYS HB3 H 2.740 0.030 2 310 36 36 CYS C C 174.566 0.300 1 311 36 36 CYS CA C 57.177 0.300 1 312 36 36 CYS CB C 29.723 0.300 1 313 36 36 CYS N N 118.041 0.300 1 314 37 37 GLY H H 7.640 0.030 1 315 37 37 GLY HA2 H 4.077 0.030 2 316 37 37 GLY HA3 H 3.909 0.030 2 317 37 37 GLY C C 171.731 0.300 1 318 37 37 GLY CA C 44.016 0.300 1 319 37 37 GLY N N 110.163 0.300 1 320 38 38 ASN H H 8.136 0.030 1 321 38 38 ASN HA H 4.794 0.030 1 322 38 38 ASN HB2 H 3.127 0.030 2 323 38 38 ASN HB3 H 2.548 0.030 2 324 38 38 ASN HD21 H 7.588 0.030 2 325 38 38 ASN HD22 H 7.274 0.030 2 326 38 38 ASN C C 171.499 0.300 1 327 38 38 ASN CA C 51.501 0.300 1 328 38 38 ASN CB C 37.581 0.300 1 329 38 38 ASN N N 119.155 0.300 1 330 38 38 ASN ND2 N 115.149 0.300 1 331 39 39 SER H H 8.582 0.030 1 332 39 39 SER HA H 4.868 0.030 1 333 39 39 SER HB2 H 3.535 0.030 2 334 39 39 SER HB3 H 3.836 0.030 2 335 39 39 SER C C 171.636 0.300 1 336 39 39 SER CA C 56.578 0.300 1 337 39 39 SER CB C 62.027 0.300 1 338 39 39 SER N N 113.403 0.300 1 339 40 40 PHE H H 9.347 0.030 1 340 40 40 PHE HA H 6.162 0.030 1 341 40 40 PHE HB2 H 3.492 0.030 2 342 40 40 PHE HB3 H 2.448 0.030 2 343 40 40 PHE HD1 H 7.192 0.030 1 344 40 40 PHE HD2 H 7.192 0.030 1 345 40 40 PHE HE1 H 7.086 0.030 1 346 40 40 PHE HE2 H 7.086 0.030 1 347 40 40 PHE HZ H 7.577 0.030 1 348 40 40 PHE C C 171.996 0.300 1 349 40 40 PHE CA C 54.813 0.300 1 350 40 40 PHE CB C 45.073 0.300 1 351 40 40 PHE CD1 C 130.033 0.300 1 352 40 40 PHE CD2 C 130.033 0.300 1 353 40 40 PHE CZ C 128.633 0.300 1 354 40 40 PHE N N 123.885 0.300 1 355 41 41 CYS H H 10.069 0.030 1 356 41 41 CYS HA H 5.154 0.030 1 357 41 41 CYS HB2 H 3.461 0.030 2 358 41 41 CYS HB3 H 2.760 0.030 2 359 41 41 CYS C C 173.785 0.300 1 360 41 41 CYS CA C 55.362 0.300 1 361 41 41 CYS CB C 29.013 0.300 1 362 41 41 CYS N N 120.220 0.300 1 363 42 42 SER H H 8.850 0.030 1 364 42 42 SER HA H 3.516 0.030 1 365 42 42 SER HB2 H 3.674 0.030 2 366 42 42 SER HB3 H 3.625 0.030 2 367 42 42 SER C C 173.508 0.300 1 368 42 42 SER CA C 59.312 0.300 1 369 42 42 SER CB C 60.086 0.300 1 370 42 42 SER N N 113.356 0.300 1 371 43 43 ARG H H 7.948 0.030 1 372 43 43 ARG HA H 3.936 0.030 1 373 43 43 ARG HB2 H 1.845 0.030 2 374 43 43 ARG HB3 H 1.907 0.030 2 375 43 43 ARG HD2 H 3.080 0.030 1 376 43 43 ARG HD3 H 3.080 0.030 1 377 43 43 ARG HG2 H 1.612 0.030 2 378 43 43 ARG HG3 H 1.513 0.030 2 379 43 43 ARG C C 176.959 0.300 1 380 43 43 ARG CA C 56.651 0.300 1 381 43 43 ARG CB C 27.913 0.300 1 382 43 43 ARG CD C 40.952 0.300 1 383 43 43 ARG CG C 24.989 0.300 1 384 43 43 ARG N N 122.526 0.300 1 385 44 44 CYS H H 8.183 0.030 1 386 44 44 CYS HA H 4.060 0.030 1 387 44 44 CYS HB2 H 3.320 0.030 2 388 44 44 CYS HB3 H 3.085 0.030 2 389 44 44 CYS C C 172.878 0.300 1 390 44 44 CYS CA C 60.618 0.300 1 391 44 44 CYS CB C 28.658 0.300 1 392 44 44 CYS N N 121.163 0.300 1 393 45 45 CYS H H 7.521 0.030 1 394 45 45 CYS HA H 4.591 0.030 1 395 45 45 CYS HB2 H 1.901 0.030 2 396 45 45 CYS HB3 H 2.570 0.030 2 397 45 45 CYS C C 170.819 0.300 1 398 45 45 CYS CA C 54.286 0.300 1 399 45 45 CYS CB C 24.234 0.300 1 400 45 45 CYS N N 120.669 0.300 1 401 46 46 SER H H 7.106 0.030 1 402 46 46 SER HA H 4.192 0.030 1 403 46 46 SER HB2 H 3.673 0.030 2 404 46 46 SER HB3 H 3.633 0.030 2 405 46 46 SER C C 171.666 0.300 1 406 46 46 SER CA C 55.180 0.300 1 407 46 46 SER CB C 61.776 0.300 1 408 46 46 SER N N 111.839 0.300 1 409 47 47 PHE H H 7.955 0.030 1 410 47 47 PHE HA H 4.325 0.030 1 411 47 47 PHE HB2 H 2.983 0.030 2 412 47 47 PHE HB3 H 2.650 0.030 2 413 47 47 PHE HD1 H 7.219 0.030 1 414 47 47 PHE HD2 H 7.219 0.030 1 415 47 47 PHE HE1 H 7.210 0.030 1 416 47 47 PHE HE2 H 7.210 0.030 1 417 47 47 PHE HZ H 7.209 0.030 1 418 47 47 PHE C C 172.466 0.300 1 419 47 47 PHE CA C 56.507 0.300 1 420 47 47 PHE CB C 36.013 0.300 1 421 47 47 PHE CD1 C 129.932 0.300 1 422 47 47 PHE CD2 C 129.932 0.300 1 423 47 47 PHE CE1 C 128.835 0.300 1 424 47 47 PHE CE2 C 128.835 0.300 1 425 47 47 PHE CZ C 127.274 0.300 1 426 47 47 PHE N N 122.484 0.300 1 427 48 48 LYS H H 8.504 0.030 1 428 48 48 LYS HA H 4.732 0.030 1 429 48 48 LYS HB2 H 1.542 0.030 2 430 48 48 LYS HB3 H 1.327 0.030 2 431 48 48 LYS HD2 H 1.399 0.030 1 432 48 48 LYS HD3 H 1.399 0.030 1 433 48 48 LYS HE2 H 2.646 0.030 1 434 48 48 LYS HE3 H 2.646 0.030 1 435 48 48 LYS HG2 H 1.207 0.030 2 436 48 48 LYS HG3 H 0.777 0.030 2 437 48 48 LYS C C 174.580 0.300 1 438 48 48 LYS CA C 53.440 0.300 1 439 48 48 LYS CB C 31.496 0.300 1 440 48 48 LYS CD C 26.987 0.300 1 441 48 48 LYS CE C 39.399 0.300 1 442 48 48 LYS CG C 22.804 0.300 1 443 48 48 LYS N N 123.111 0.300 1 444 49 49 VAL H H 8.597 0.030 1 445 49 49 VAL HA H 4.624 0.030 1 446 49 49 VAL HB H 1.956 0.030 1 447 49 49 VAL HG1 H 0.772 0.030 1 448 49 49 VAL HG2 H 0.586 0.030 1 449 49 49 VAL C C 170.651 0.300 1 450 49 49 VAL CA C 55.838 0.300 1 451 49 49 VAL CB C 31.290 0.300 1 452 49 49 VAL CG1 C 19.777 0.300 2 453 49 49 VAL CG2 C 17.670 0.300 2 454 49 49 VAL N N 119.671 0.300 1 455 50 50 PRO HA H 4.534 0.030 1 456 50 50 PRO HB2 H 2.180 0.030 2 457 50 50 PRO HB3 H 1.900 0.030 2 458 50 50 PRO HD2 H 3.546 0.030 2 459 50 50 PRO HD3 H 3.693 0.030 2 460 50 50 PRO HG2 H 1.945 0.030 2 461 50 50 PRO HG3 H 1.853 0.030 2 462 50 50 PRO C C 175.794 0.300 1 463 50 50 PRO CA C 60.015 0.300 1 464 50 50 PRO CB C 29.557 0.300 1 465 50 50 PRO CD C 48.286 0.300 1 466 50 50 PRO CG C 25.358 0.300 1 467 51 51 LYS H H 8.598 0.030 1 468 51 51 LYS HA H 3.864 0.030 1 469 51 51 LYS HB2 H 1.733 0.030 2 470 51 51 LYS HB3 H 1.589 0.030 2 471 51 51 LYS HD2 H 1.530 0.030 1 472 51 51 LYS HD3 H 1.530 0.030 1 473 51 51 LYS HE2 H 2.750 0.030 2 474 51 51 LYS HE3 H 2.794 0.030 2 475 51 51 LYS HG2 H 1.292 0.030 1 476 51 51 LYS HG3 H 1.292 0.030 1 477 51 51 LYS C C 175.463 0.300 1 478 51 51 LYS CA C 56.331 0.300 1 479 51 51 LYS CB C 30.563 0.300 1 480 51 51 LYS CD C 27.195 0.300 1 481 51 51 LYS CE C 39.777 0.300 1 482 51 51 LYS CG C 23.463 0.300 1 483 51 51 LYS N N 124.493 0.300 1 484 52 52 SER H H 8.254 0.030 1 485 52 52 SER HA H 4.304 0.030 1 486 52 52 SER HB2 H 3.855 0.030 2 487 52 52 SER HB3 H 3.656 0.030 2 488 52 52 SER C C 173.557 0.300 1 489 52 52 SER CA C 56.930 0.300 1 490 52 52 SER CB C 60.727 0.300 1 491 52 52 SER N N 114.682 0.300 1 492 53 53 SER H H 8.100 0.030 1 493 53 53 SER HA H 4.286 0.030 1 494 53 53 SER HB2 H 3.818 0.030 1 495 53 53 SER HB3 H 3.818 0.030 1 496 53 53 SER C C 172.292 0.300 1 497 53 53 SER CA C 57.615 0.300 1 498 53 53 SER CB C 61.033 0.300 1 499 53 53 SER N N 118.596 0.300 1 500 54 54 MET H H 7.807 0.030 1 501 54 54 MET HA H 4.372 0.030 1 502 54 54 MET HB2 H 1.898 0.030 2 503 54 54 MET HB3 H 2.138 0.030 2 504 54 54 MET HE H 1.878 0.030 1 505 54 54 MET HG2 H 2.382 0.030 1 506 54 54 MET HG3 H 2.382 0.030 1 507 54 54 MET C C 174.074 0.300 1 508 54 54 MET CA C 53.264 0.300 1 509 54 54 MET CB C 30.648 0.300 1 510 54 54 MET CE C 14.785 0.300 1 511 54 54 MET CG C 29.847 0.300 1 512 54 54 MET N N 119.703 0.300 1 513 55 55 GLY H H 7.868 0.030 1 514 55 55 GLY HA2 H 4.019 0.030 2 515 55 55 GLY HA3 H 3.700 0.030 2 516 55 55 GLY C C 171.468 0.300 1 517 55 55 GLY CA C 42.864 0.300 1 518 55 55 GLY N N 107.872 0.300 1 519 56 56 ALA H H 7.707 0.030 1 520 56 56 ALA HA H 4.239 0.030 1 521 56 56 ALA HB H 1.219 0.030 1 522 56 56 ALA C C 175.732 0.300 1 523 56 56 ALA CA C 50.465 0.300 1 524 56 56 ALA CB C 16.934 0.300 1 525 56 56 ALA N N 122.785 0.300 1 526 57 57 THR H H 8.042 0.030 1 527 57 57 THR HA H 4.203 0.030 1 528 57 57 THR HB H 4.110 0.030 1 529 57 57 THR HG2 H 1.078 0.030 1 530 57 57 THR C C 172.058 0.300 1 531 57 57 THR CA C 59.198 0.300 1 532 57 57 THR CB C 67.515 0.300 1 533 57 57 THR CG2 C 19.344 0.300 1 534 57 57 THR N N 112.053 0.300 1 535 58 58 ALA H H 8.000 0.030 1 536 58 58 ALA HA H 4.485 0.030 1 537 58 58 ALA HB H 1.309 0.030 1 538 58 58 ALA C C 173.977 0.300 1 539 58 58 ALA CA C 48.540 0.300 1 540 58 58 ALA CB C 15.606 0.300 1 541 58 58 ALA N N 127.054 0.300 1 542 59 59 PRO HA H 4.206 0.030 1 543 59 59 PRO HB2 H 1.817 0.030 2 544 59 59 PRO HB3 H 2.240 0.030 2 545 59 59 PRO HD2 H 3.643 0.030 2 546 59 59 PRO HD3 H 3.757 0.030 2 547 59 59 PRO HG2 H 1.946 0.030 2 548 59 59 PRO HG3 H 2.019 0.030 2 549 59 59 PRO C C 175.925 0.300 1 550 59 59 PRO CA C 62.358 0.300 1 551 59 59 PRO CB C 29.532 0.300 1 552 59 59 PRO CD C 48.098 0.300 1 553 59 59 PRO CG C 25.334 0.300 1 554 60 60 GLU H H 8.851 0.030 1 555 60 60 GLU HA H 4.019 0.030 1 556 60 60 GLU HB2 H 1.955 0.030 2 557 60 60 GLU HB3 H 1.884 0.030 2 558 60 60 GLU HG2 H 2.165 0.030 1 559 60 60 GLU HG3 H 2.165 0.030 1 560 60 60 GLU C C 174.736 0.300 1 561 60 60 GLU CA C 55.681 0.300 1 562 60 60 GLU CB C 26.574 0.300 1 563 60 60 GLU CG C 33.873 0.300 1 564 60 60 GLU N N 117.471 0.300 1 565 61 61 ALA H H 7.830 0.030 1 566 61 61 ALA HA H 4.191 0.030 1 567 61 61 ALA HB H 1.284 0.030 1 568 61 61 ALA C C 175.732 0.300 1 569 61 61 ALA CA C 50.796 0.300 1 570 61 61 ALA CB C 16.911 0.300 1 571 61 61 ALA N N 122.050 0.300 1 572 62 62 GLN H H 7.785 0.030 1 573 62 62 GLN HA H 4.138 0.030 1 574 62 62 GLN HB2 H 1.900 0.030 2 575 62 62 GLN HB3 H 2.030 0.030 2 576 62 62 GLN HE21 H 7.394 0.030 2 577 62 62 GLN HE22 H 6.759 0.030 2 578 62 62 GLN HG2 H 2.291 0.030 1 579 62 62 GLN HG3 H 2.291 0.030 1 580 62 62 GLN C C 173.924 0.300 1 581 62 62 GLN CA C 54.386 0.300 1 582 62 62 GLN CB C 26.794 0.300 1 583 62 62 GLN CG C 31.620 0.300 1 584 62 62 GLN N N 116.223 0.300 1 585 62 62 GLN NE2 N 111.761 0.300 1 586 63 63 ARG H H 7.879 0.030 1 587 63 63 ARG HA H 4.261 0.030 1 588 63 63 ARG HB2 H 1.823 0.030 2 589 63 63 ARG HB3 H 1.661 0.030 2 590 63 63 ARG HD2 H 3.085 0.030 1 591 63 63 ARG HD3 H 3.085 0.030 1 592 63 63 ARG HG2 H 1.517 0.030 1 593 63 63 ARG HG3 H 1.517 0.030 1 594 63 63 ARG C C 173.853 0.300 1 595 63 63 ARG CA C 53.621 0.300 1 596 63 63 ARG CB C 28.470 0.300 1 597 63 63 ARG CD C 41.095 0.300 1 598 63 63 ARG CG C 24.864 0.300 1 599 63 63 ARG N N 118.208 0.300 1 600 64 64 GLU H H 7.844 0.030 1 601 64 64 GLU HA H 4.278 0.030 1 602 64 64 GLU HB2 H 1.885 0.030 2 603 64 64 GLU HB3 H 1.854 0.030 2 604 64 64 GLU HG2 H 2.079 0.030 2 605 64 64 GLU HG3 H 2.245 0.030 2 606 64 64 GLU C C 173.697 0.300 1 607 64 64 GLU CA C 53.934 0.300 1 608 64 64 GLU CB C 28.736 0.300 1 609 64 64 GLU CG C 33.963 0.300 1 610 64 64 GLU N N 121.244 0.300 1 611 65 65 THR H H 8.212 0.030 1 612 65 65 THR HA H 4.696 0.030 1 613 65 65 THR HB H 3.734 0.030 1 614 65 65 THR HG2 H 0.782 0.030 1 615 65 65 THR C C 171.512 0.300 1 616 65 65 THR CA C 58.164 0.300 1 617 65 65 THR CB C 69.029 0.300 1 618 65 65 THR CG2 C 19.084 0.300 1 619 65 65 THR N N 114.387 0.300 1 620 66 66 VAL H H 8.498 0.030 1 621 66 66 VAL HA H 4.323 0.030 1 622 66 66 VAL HB H 2.209 0.030 1 623 66 66 VAL HG1 H 0.737 0.030 1 624 66 66 VAL HG2 H 0.560 0.030 1 625 66 66 VAL C C 171.803 0.300 1 626 66 66 VAL CA C 57.142 0.300 1 627 66 66 VAL CB C 32.295 0.300 1 628 66 66 VAL CG1 C 20.139 0.300 2 629 66 66 VAL CG2 C 16.626 0.300 2 630 66 66 VAL N N 116.267 0.300 1 631 67 67 PHE H H 8.319 0.030 1 632 67 67 PHE HA H 5.444 0.030 1 633 67 67 PHE HB2 H 2.983 0.030 2 634 67 67 PHE HB3 H 2.738 0.030 2 635 67 67 PHE HD1 H 6.975 0.030 1 636 67 67 PHE HD2 H 6.975 0.030 1 637 67 67 PHE HE1 H 7.136 0.030 1 638 67 67 PHE HE2 H 7.136 0.030 1 639 67 67 PHE HZ H 7.130 0.030 1 640 67 67 PHE C C 174.827 0.300 1 641 67 67 PHE CA C 54.897 0.300 1 642 67 67 PHE CB C 39.413 0.300 1 643 67 67 PHE CD1 C 129.128 0.300 1 644 67 67 PHE CD2 C 129.128 0.300 1 645 67 67 PHE CE1 C 129.030 0.300 1 646 67 67 PHE CE2 C 129.030 0.300 1 647 67 67 PHE CZ C 127.186 0.300 1 648 67 67 PHE N N 117.973 0.300 1 649 68 68 VAL H H 9.281 0.030 1 650 68 68 VAL HA H 5.565 0.030 1 651 68 68 VAL HB H 2.196 0.030 1 652 68 68 VAL HG1 H 0.705 0.030 1 653 68 68 VAL HG2 H 0.719 0.030 1 654 68 68 VAL C C 172.199 0.300 1 655 68 68 VAL CA C 56.507 0.300 1 656 68 68 VAL CB C 34.866 0.300 1 657 68 68 VAL CG1 C 20.168 0.300 2 658 68 68 VAL CG2 C 16.607 0.300 2 659 68 68 VAL N N 115.892 0.300 1 660 69 69 CYS H H 8.470 0.030 1 661 69 69 CYS HA H 4.843 0.030 1 662 69 69 CYS HB2 H 2.366 0.030 2 663 69 69 CYS HB3 H 1.378 0.030 2 664 69 69 CYS C C 173.207 0.300 1 665 69 69 CYS CA C 54.674 0.300 1 666 69 69 CYS CB C 29.628 0.300 1 667 69 69 CYS N N 119.620 0.300 1 668 70 70 ALA H H 8.326 0.030 1 669 70 70 ALA HA H 3.264 0.030 1 670 70 70 ALA HB H 1.366 0.030 1 671 70 70 ALA C C 178.345 0.300 1 672 70 70 ALA CA C 53.246 0.300 1 673 70 70 ALA CB C 16.371 0.300 1 674 70 70 ALA N N 119.778 0.300 1 675 71 71 SER H H 8.161 0.030 1 676 71 71 SER HA H 4.112 0.030 1 677 71 71 SER HB2 H 3.953 0.030 1 678 71 71 SER HB3 H 3.953 0.030 1 679 71 71 SER C C 175.501 0.300 1 680 71 71 SER CA C 59.350 0.300 1 681 71 71 SER CB C 60.333 0.300 1 682 71 71 SER N N 114.698 0.300 1 683 72 72 CYS H H 8.809 0.030 1 684 72 72 CYS HA H 3.834 0.030 1 685 72 72 CYS HB2 H 2.460 0.030 2 686 72 72 CYS HB3 H 2.973 0.030 2 687 72 72 CYS C C 175.053 0.300 1 688 72 72 CYS CA C 62.641 0.300 1 689 72 72 CYS CB C 26.456 0.300 1 690 72 72 CYS N N 125.365 0.300 1 691 73 73 ASN H H 8.723 0.030 1 692 73 73 ASN HA H 3.921 0.030 1 693 73 73 ASN HB2 H 2.122 0.030 2 694 73 73 ASN HB3 H 2.057 0.030 2 695 73 73 ASN HD21 H 6.982 0.030 2 696 73 73 ASN HD22 H 6.492 0.030 2 697 73 73 ASN C C 174.900 0.300 1 698 73 73 ASN CA C 54.905 0.300 1 699 73 73 ASN CB C 37.053 0.300 1 700 73 73 ASN N N 117.675 0.300 1 701 73 73 ASN ND2 N 114.158 0.300 1 702 74 74 GLN H H 7.434 0.030 1 703 74 74 GLN HA H 3.837 0.030 1 704 74 74 GLN HB2 H 2.067 0.030 1 705 74 74 GLN HB3 H 2.067 0.030 1 706 74 74 GLN HE21 H 7.362 0.030 2 707 74 74 GLN HE22 H 6.742 0.030 2 708 74 74 GLN HG2 H 2.268 0.030 2 709 74 74 GLN HG3 H 2.325 0.030 2 710 74 74 GLN C C 175.776 0.300 1 711 74 74 GLN CA C 56.320 0.300 1 712 74 74 GLN CB C 26.019 0.300 1 713 74 74 GLN CG C 31.400 0.300 1 714 74 74 GLN N N 116.647 0.300 1 715 74 74 GLN NE2 N 111.698 0.300 1 716 75 75 THR H H 7.641 0.030 1 717 75 75 THR HA H 3.924 0.030 1 718 75 75 THR HB H 4.075 0.030 1 719 75 75 THR HG2 H 1.111 0.030 1 720 75 75 THR C C 174.023 0.300 1 721 75 75 THR CA C 62.924 0.300 1 722 75 75 THR CB C 66.726 0.300 1 723 75 75 THR CG2 C 19.452 0.300 1 724 75 75 THR N N 114.072 0.300 1 725 76 76 LEU H H 8.226 0.030 1 726 76 76 LEU HA H 4.082 0.030 1 727 76 76 LEU HB2 H 1.577 0.030 2 728 76 76 LEU HB3 H 1.351 0.030 2 729 76 76 LEU HD1 H 0.621 0.030 1 730 76 76 LEU HD2 H 0.679 0.030 1 731 76 76 LEU HG H 1.629 0.030 1 732 76 76 LEU C C 176.072 0.300 1 733 76 76 LEU CA C 54.251 0.300 1 734 76 76 LEU CB C 39.859 0.300 1 735 76 76 LEU CD1 C 23.625 0.300 2 736 76 76 LEU CD2 C 19.910 0.300 2 737 76 76 LEU CG C 24.692 0.300 1 738 76 76 LEU N N 120.650 0.300 1 739 77 77 SER H H 7.709 0.030 1 740 77 77 SER HA H 4.249 0.030 1 741 77 77 SER HB2 H 3.803 0.030 1 742 77 77 SER HB3 H 3.803 0.030 1 743 77 77 SER C C 172.276 0.300 1 744 77 77 SER CA C 57.071 0.300 1 745 77 77 SER CB C 61.215 0.300 1 746 77 77 SER N N 113.626 0.300 1 747 78 78 LYS H H 7.644 0.030 1 748 78 78 LYS HA H 4.249 0.030 1 749 78 78 LYS HB2 H 1.720 0.030 2 750 78 78 LYS HB3 H 1.811 0.030 2 751 78 78 LYS HD2 H 1.573 0.030 1 752 78 78 LYS HD3 H 1.573 0.030 1 753 78 78 LYS HE2 H 2.882 0.030 1 754 78 78 LYS HE3 H 2.882 0.030 1 755 78 78 LYS HG2 H 1.383 0.030 2 756 78 78 LYS HG3 H 1.325 0.030 2 757 78 78 LYS C C 174.239 0.300 1 758 78 78 LYS CA C 54.145 0.300 1 759 78 78 LYS CB C 30.234 0.300 1 760 78 78 LYS CD C 26.676 0.300 1 761 78 78 LYS CE C 39.852 0.300 1 762 78 78 LYS CG C 22.278 0.300 1 763 78 78 LYS N N 121.356 0.300 1 764 79 79 SER H H 8.037 0.030 1 765 79 79 SER HA H 4.395 0.030 1 766 79 79 SER HB2 H 3.778 0.030 1 767 79 79 SER HB3 H 3.778 0.030 1 768 79 79 SER C C 172.221 0.300 1 769 79 79 SER CA C 56.084 0.300 1 770 79 79 SER CB C 61.528 0.300 1 771 79 79 SER N N 115.559 0.300 1 772 80 80 GLY H H 8.107 0.030 1 773 80 80 GLY HA2 H 4.061 0.030 2 774 80 80 GLY HA3 H 3.980 0.030 2 775 80 80 GLY C C 169.462 0.300 1 776 80 80 GLY CA C 42.342 0.300 1 777 80 80 GLY N N 110.215 0.300 1 778 81 81 PRO HA H 4.374 0.030 1 779 81 81 PRO HB2 H 2.184 0.030 2 780 81 81 PRO HB3 H 1.864 0.030 2 781 81 81 PRO HD2 H 3.521 0.030 1 782 81 81 PRO HD3 H 3.521 0.030 1 783 81 81 PRO HG2 H 1.895 0.030 1 784 81 81 PRO HG3 H 1.895 0.030 1 785 81 81 PRO C C 175.069 0.300 1 786 81 81 PRO CA C 60.832 0.300 1 787 81 81 PRO CB C 29.725 0.300 1 788 81 81 PRO CD C 47.604 0.300 1 789 81 81 PRO CG C 24.864 0.300 1 790 82 82 SER H H 8.429 0.030 1 791 82 82 SER C C 172.278 0.300 1 792 82 82 SER CA C 55.943 0.300 1 793 82 82 SER CB C 61.610 0.300 1 794 82 82 SER N N 116.016 0.300 1 795 83 83 SER HA H 4.378 0.030 1 796 83 83 SER HB2 H 3.779 0.030 1 797 83 83 SER HB3 H 3.779 0.030 1 798 83 83 SER C C 171.591 0.300 1 799 83 83 SER CA C 56.049 0.300 1 800 83 83 SER CB C 61.692 0.300 1 801 84 84 GLY H H 7.955 0.030 1 802 84 84 GLY HA2 H 3.645 0.030 2 803 84 84 GLY HA3 H 3.684 0.030 2 804 84 84 GLY C C 176.599 0.300 1 805 84 84 GLY CA C 43.839 0.300 1 806 84 84 GLY N N 116.467 0.300 1 stop_ save_