data_7320 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; PufX structure ; _BMRB_accession_number 7320 _BMRB_flat_file_name bmr7320.str _Entry_type original _Submission_date 2006-10-20 _Accession_date 2006-10-20 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'The solution structure of the PufX polypeptide from Rhodobacter sphaeroides' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tunnicliffe Richard B. . 2 Ratcliffe Emma C. . 3 Hunter Neil C. . 4 Williamson Mike P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 394 "13C chemical shifts" 299 "15N chemical shifts" 76 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-11-06 original author . stop_ _Original_release_date 2006-11-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The solution structure of the PufX polypeptide from Rhodobacter sphaeroides' _Citation_status published _Citation_type 'BMRB only' _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tunnicliffe Richard B. . 2 Ratcliffe Emma C. . 3 Hunter Neil C. . 4 Williamson Mike P. . 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 . loop_ _Keyword NMR stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PufX _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PufX $PufX stop_ _System_molecular_weight 9052.6 _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'not present' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 PufX stop_ loop_ _Biological_function 'LH1+RC dimerisation' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PufX _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'PufX from Rhodobacter sphaeroides' _Molecular_mass 9052.6 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 82 _Mol_residue_sequence ; MADKTIFNDHLNTNPKTNLR LWVAFQMMKGAGWAGGVFFG TLLLIGFFRVVGRMLPIQEN QAPAPNITGALETGIELIKH LV ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 ASP 4 LYS 5 THR 6 ILE 7 PHE 8 ASN 9 ASP 10 HIS 11 LEU 12 ASN 13 THR 14 ASN 15 PRO 16 LYS 17 THR 18 ASN 19 LEU 20 ARG 21 LEU 22 TRP 23 VAL 24 ALA 25 PHE 26 GLN 27 MET 28 MET 29 LYS 30 GLY 31 ALA 32 GLY 33 TRP 34 ALA 35 GLY 36 GLY 37 VAL 38 PHE 39 PHE 40 GLY 41 THR 42 LEU 43 LEU 44 LEU 45 ILE 46 GLY 47 PHE 48 PHE 49 ARG 50 VAL 51 VAL 52 GLY 53 ARG 54 MET 55 LEU 56 PRO 57 ILE 58 GLN 59 GLU 60 ASN 61 GLN 62 ALA 63 PRO 64 ALA 65 PRO 66 ASN 67 ILE 68 THR 69 GLY 70 ALA 71 LEU 72 GLU 73 THR 74 GLY 75 ILE 76 GLU 77 LEU 78 ILE 79 LYS 80 HIS 81 LEU 82 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-25 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 BMRB 10024 PufX_polypeptide 86.59 77 100.00 100.00 1.88e-43 PDB 2DW3 "Solution Structure Of The Rhodobacter Sphaeroides Pufx Membrane Protein" 86.59 77 100.00 100.00 1.88e-43 PDB 2ITA "Solution Structure Of Pufx From Rhodobacter Sphaeroides" 85.37 70 100.00 100.00 1.47e-42 PDB 2NRG "Solution Structure Of Pufx From Rhodobacter Sphaeroides (Minimised Average)" 100.00 82 100.00 100.00 2.08e-51 PDB 4JC9 "Rc-lh1-pufx Dimer Complex From Rhodobacter Sphaeroides" 100.00 82 100.00 100.00 2.08e-51 PDB 4JCB "Rc-lh1-pufx Dimer Complex From Rhodobacter Sphaeroides" 100.00 82 100.00 100.00 2.08e-51 EMBL CAB38756 "PUFX protien [Rhodobacter sphaeroides]" 100.00 82 100.00 100.00 2.08e-51 GB AAA26129 "putative intrinsic membrane protein [Rhodobacter sphaeroides]" 100.00 82 100.00 100.00 2.08e-51 GB AAF24306 "PufX [Rhodobacter sphaeroides]" 100.00 82 100.00 100.00 2.08e-51 GB ABA79427 "Intrinsic membrane pufX protein [Rhodobacter sphaeroides 2.4.1]" 100.00 82 100.00 100.00 2.08e-51 GB ABN77002 "intrinsic membrane PufX protien [Rhodobacter sphaeroides ATCC 17029]" 100.00 82 100.00 100.00 2.08e-51 GB ACM01440 "Intrinsic membrane protein PufX [Rhodobacter sphaeroides KD131]" 100.00 82 100.00 100.00 2.08e-51 REF WP_002720419 "MULTISPECIES: membrane protein [Rhodobacter]" 100.00 82 100.00 100.00 2.08e-51 REF YP_001043774 "intrinsic membrane PufX protien [Rhodobacter sphaeroides ATCC 17029]" 100.00 82 100.00 100.00 2.08e-51 REF YP_002525941 "Intrinsic membrane protein PufX [Rhodobacter sphaeroides KD131]" 100.00 82 100.00 100.00 2.08e-51 REF YP_353328 "Intrinsic membrane pufX protein [Rhodobacter sphaeroides 2.4.1]" 100.00 82 100.00 100.00 2.08e-51 SP P13402 "RecName: Full=Intrinsic membrane protein PufX [Rhodobacter sphaeroides 2.4.1]" 100.00 82 100.00 100.00 2.08e-51 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PufX 'Rhodobacter sphaeroides' 272943 Eubacteria . Rhodobacter sphaeroides 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 $PufX 'recombinant technology' 'E. coli' . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1:1 CD3OH, CCl3D' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PufX 1 mM '[U-15N; U-13C]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name FELIX _Version 2004 loop_ _Vendor _Address _Electronic_address Accelrys 'San Diego CA' . stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX-800 _Field_strength 800 _Details . save_ save_sepctrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX-600 _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HSQC _Sample_label $sample_1 save_ save_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HN(CA)CO_3 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label $sample_1 save_ save_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample_1 save_ save_HNHA_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label $sample_1 save_ save_13C/15N-edited_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name 13C/15N-edited_NOESY _Sample_label $sample_1 save_ save_TOCSY-HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY-HSQC _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details ; Solubilised in 1:1 CD3OH, CCl3H The assignment was done in a methanol/chloroform mixture, and therefore it is not possible or appropriate to quote a pH value. ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 0.5 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.000000000 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_1 stop_ loop_ _Experiment_label 15N-HSQC HNCO HN(CA)CO HNCA CBCA(CO)NH HNHA 13C/15N-edited_NOESY TOCSY-HSQC stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name PufX _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET HA H 4.502 0.1 1 2 1 1 MET HB2 H 1.402 0.1 1 3 1 1 MET C C 171.839 0.1 1 4 2 2 ALA H H 7.963 0.02 1 5 2 2 ALA HA H 4.502 0.02 1 6 2 2 ALA HB H 1.402 0.02 1 7 2 2 ALA C C 173.251 0.1 1 8 2 2 ALA CA C 51.973 0.1 1 9 2 2 ALA CB C 19.709 0.1 1 10 2 2 ALA N N 121.469 0.1 1 11 3 3 ASP H H 7.805 0.02 1 12 3 3 ASP HA H 4.479 0.02 1 13 3 3 ASP HB2 H 3.306 0.02 2 14 3 3 ASP HB3 H 3.032 0.02 2 15 3 3 ASP C C 173.135 0.1 1 16 3 3 ASP CA C 53.839 0.1 1 17 3 3 ASP CB C 39.33 0.1 1 18 3 3 ASP N N 118.528 0.1 1 19 4 4 LYS H H 8.102 0.02 1 20 4 4 LYS HA H 4.715 0.02 1 21 4 4 LYS C C 172.86 0.1 1 22 4 4 LYS CA C 54.244 0.1 1 23 4 4 LYS N N 116.59 0.1 1 24 5 5 THR H H 8.273 0.02 1 25 5 5 THR HA H 4.41 0.02 1 26 5 5 THR HB H 4.386 0.02 1 27 5 5 THR HG2 H 1.36 0.02 1 28 5 5 THR C C 172.343 0.1 1 29 5 5 THR CA C 61.614 0.1 1 30 5 5 THR CB C 68.442 0.1 1 31 5 5 THR CG2 C 22.083 0.1 1 32 5 5 THR N N 112.931 0.1 1 33 6 6 ILE H H 8.004 0.02 1 34 6 6 ILE HA H 4.069 0.02 1 35 6 6 ILE HB H 1.885 0.02 1 36 6 6 ILE HG12 H 1.314 0.02 2 37 6 6 ILE HG13 H 1.168 0.02 2 38 6 6 ILE HG2 H 0.835 0.02 1 39 6 6 ILE HD1 H 0.909 0.02 1 40 6 6 ILE C C 173.259 0.1 1 41 6 6 ILE CA C 63.231 0.1 1 42 6 6 ILE CB C 38.25 0.1 1 43 6 6 ILE CG1 C 27.65 0.1 1 44 6 6 ILE CG2 C 17.41 0.1 1 45 6 6 ILE CD1 C 13.28 0.1 1 46 6 6 ILE N N 117.75 0.1 1 47 7 7 PHE HB2 H 3.239 0.02 2 48 7 7 PHE HB3 H 3.264 0.02 2 49 7 7 PHE CB C 39.153 0.1 1 50 9 9 ASP H H 8.662 0.02 1 51 9 9 ASP HA H 4.532 0.02 1 52 9 9 ASP HB2 H 3.068 0.02 2 53 9 9 ASP HB3 H 2.922 0.02 2 54 9 9 ASP C C 173.894 0.1 1 55 9 9 ASP CA C 56.043 0.1 1 56 9 9 ASP CB C 38.793 0.1 1 57 9 9 ASP N N 118.06 0.1 1 58 10 10 HIS H H 8.236 0.02 1 59 10 10 HIS HA H 4.532 0.02 1 60 10 10 HIS HB2 H 3.422 0.02 1 61 10 10 HIS HB3 H 3.422 0.02 1 62 10 10 HIS C C 172.445 0.1 1 63 10 10 HIS CA C 57.84 0.1 1 64 10 10 HIS CB C 28.552 0.1 1 65 10 10 HIS N N 116.587 0.1 1 66 11 11 LEU H H 8.187 0.02 1 67 11 11 LEU HA H 4.24 0.02 1 68 11 11 LEU HB2 H 1.677 0.02 1 69 11 11 LEU HB3 H 1.677 0.02 1 70 11 11 LEU HG H 1.848 0.02 1 71 11 11 LEU HD1 H 0.933 0.02 1 72 11 11 LEU HD2 H 0.933 0.02 1 73 11 11 LEU C C 174.473 0.1 1 74 11 11 LEU CA C 56.941 0.1 1 75 11 11 LEU CB C 41.309 0.1 1 76 11 11 LEU CG C 27.294 0.1 1 77 11 11 LEU CD1 C 23.7 0.1 1 78 11 11 LEU CD2 C 23.7 0.1 1 79 11 11 LEU N N 119.482 0.1 1 80 12 12 ASN H H 8.09 0.02 1 81 12 12 ASN HA H 4.783 0.02 1 82 12 12 ASN HB2 H 2.897 0.02 2 83 12 12 ASN HB3 H 2.971 0.02 2 84 12 12 ASN C C 172.297 0.1 1 85 12 12 ASN CA C 54.437 0.1 1 86 12 12 ASN CB C 39.153 0.1 1 87 12 12 ASN N N 114.759 0.1 1 88 13 13 THR H H 7.716 0.02 1 89 13 13 THR HA H 4.398 0.02 1 90 13 13 THR HB H 4.478 0.02 1 91 13 13 THR HG2 H 1.371 0.02 1 92 13 13 THR C C 170.709 0.1 1 93 13 13 THR CA C 62.332 0.1 1 94 13 13 THR CB C 68.8 0.1 1 95 13 13 THR CG2 C 21.724 0.1 1 96 13 13 THR N N 110.036 0.1 1 97 14 14 ASN H H 7.833 0.02 1 98 14 14 ASN HA H 5.033 0.02 1 99 14 14 ASN HB2 H 2.91 0.02 1 100 14 14 ASN HB3 H 2.91 0.02 1 101 14 14 ASN HD21 H 7.065 0.02 2 102 14 14 ASN HD22 H 7.883 0.02 2 103 14 14 ASN C C 171.884 0.1 1 104 14 14 ASN CA C 51.912 0.1 1 105 14 14 ASN CB C 39.153 0.1 1 106 14 14 ASN N N 110.646 0.1 1 107 14 14 ASN ND2 N 111.255 0.1 1 108 15 15 PRO HA H 4.484 0.02 1 109 15 15 PRO HB2 H 2.092 0.02 2 110 15 15 PRO HB3 H 2.495 0.02 2 111 15 15 PRO HG2 H 2.153 0.02 2 112 15 15 PRO HG3 H 2.226 0.02 2 113 15 15 PRO HD2 H 3.959 0.02 2 114 15 15 PRO HD3 H 4.154 0.02 2 115 15 15 PRO C C 174.894 0.1 1 116 15 15 PRO CA C 65.387 0.1 1 117 15 15 PRO CB C 32.504 0.1 1 118 15 15 PRO CG C 27.834 0.1 1 119 15 15 PRO CD C 50.654 0.1 1 120 16 16 LYS H H 8.285 0.02 1 121 16 16 LYS HA H 4.136 0.02 1 122 16 16 LYS HB2 H 2.039 0.02 2 123 16 16 LYS HB3 H 1.985 0.02 2 124 16 16 LYS HG2 H 1.702 0.02 2 125 16 16 LYS HG3 H 1.543 0.02 2 126 16 16 LYS HD2 H 1.836 0.02 1 127 16 16 LYS HD3 H 1.836 0.02 1 128 16 16 LYS HE2 H 3.048 0.02 2 129 16 16 LYS HE3 H 3.018 0.02 2 130 16 16 LYS C C 175.253 0.1 1 131 16 16 LYS CA C 59.64 0.1 1 132 16 16 LYS CB C 32.32 0.1 1 133 16 16 LYS CG C 26.04 0.1 1 134 16 16 LYS CD C 29.63 0.1 1 135 16 16 LYS N N 115.83 0.1 1 136 17 17 THR H H 7.894 0.02 1 137 17 17 THR HA H 4.018 0.02 1 138 17 17 THR HB H 4.367 0.02 1 139 17 17 THR HG2 H 1.328 0.02 1 140 17 17 THR CA C 65.93 0.1 1 141 17 17 THR CB C 68.44 0.1 1 142 17 17 THR CG2 C 22.48 0.1 1 143 17 17 THR N N 114.45 0.1 1 144 18 18 ASN H H 7.978 0.02 1 145 18 18 ASN HA H 4.551 0.02 1 146 18 18 ASN HB2 H 2.895 0.02 2 147 18 18 ASN HB3 H 2.794 0.02 2 148 18 18 ASN HD21 H 7.596 0.02 2 149 18 18 ASN HD22 H 6.767 0.02 2 150 18 18 ASN C C 173.94 0.1 1 151 18 18 ASN CA C 56.27 0.1 1 152 18 18 ASN CB C 38.538 0.1 1 153 18 18 ASN N N 119.172 0.1 1 154 18 18 ASN ND2 N 109.12 0.1 1 155 19 19 LEU H H 8.168 0.02 1 156 19 19 LEU HA H 4.342 0.02 1 157 19 19 LEU HB2 H 1.987 0.02 2 158 19 19 LEU HB3 H 1.879 0.02 2 159 19 19 LEU HG H 1.875 0.02 1 160 19 19 LEU HD1 H 1.09 0.02 1 161 19 19 LEU HD2 H 1.09 0.02 1 162 19 19 LEU C C 175.224 0.1 1 163 19 19 LEU CA C 58.179 0.1 1 164 19 19 LEU CB C 42 0.1 1 165 19 19 LEU CG C 27.29 0.1 1 166 19 19 LEU CD1 C 24.24 0.1 1 167 19 19 LEU CD2 C 24.24 0.1 1 168 19 19 LEU N N 120.42 0.1 1 169 20 20 ARG H H 8.118 0.02 1 170 20 20 ARG HA H 4.093 0.02 1 171 20 20 ARG HB2 H 2.165 0.02 2 172 20 20 ARG HB3 H 2.108 0.02 2 173 20 20 ARG HG2 H 1.811 0.02 1 174 20 20 ARG HG3 H 1.811 0.02 1 175 20 20 ARG HD2 H 3.337 0.02 1 176 20 20 ARG HD3 H 3.337 0.02 1 177 20 20 ARG HE H 7.699 0.02 1 178 20 20 ARG C C 175.588 0.1 1 179 20 20 ARG CA C 60.356 0.1 1 180 20 20 ARG CB C 30.17 0.1 1 181 20 20 ARG CG C 28.55 0.1 1 182 20 20 ARG CD C 43.645 0.1 1 183 20 20 ARG N N 117.501 0.1 1 184 20 20 ARG NE N 86.88 0.1 1 185 21 21 LEU H H 8.222 0.02 1 186 21 21 LEU HA H 4.164 0.02 1 187 21 21 LEU HB2 H 2.041 0.02 2 188 21 21 LEU HB3 H 1.714 0.02 2 189 21 21 LEU HG H 1.908 0.02 1 190 21 21 LEU HD1 H 1.029 0.02 1 191 21 21 LEU HD2 H 1.018 0.02 1 192 21 21 LEU C C 175.053 0.1 1 193 21 21 LEU CA C 58.086 0.1 1 194 21 21 LEU CB C 41.775 0.1 1 195 21 21 LEU CG C 27.29 0.1 1 196 21 21 LEU CD1 C 24.88 0.1 1 197 21 21 LEU CD2 C 24.06 0.1 1 198 21 21 LEU N N 118.749 0.1 1 199 22 22 TRP H H 8.444 0.02 1 200 22 22 TRP HA H 4.384 0.02 1 201 22 22 TRP HB2 H 3.762 0.02 2 202 22 22 TRP HB3 H 3.544 0.02 2 203 22 22 TRP HD1 H 7.236 0.02 1 204 22 22 TRP HE1 H 10.355 0.02 1 205 22 22 TRP HE3 H 7.132 0.02 1 206 22 22 TRP HZ2 H 7.444 0.02 1 207 22 22 TRP HZ3 H 7.09 0.02 1 208 22 22 TRP HH2 H 7.218 0.02 1 209 22 22 TRP C C 175.585 0.1 1 210 22 22 TRP CA C 62.117 0.1 1 211 22 22 TRP CB C 29.451 0.1 1 212 22 22 TRP CD1 C 126.12 0.1 1 213 22 22 TRP CE3 C 121.27 0.1 1 214 22 22 TRP CZ2 C 114.08 0.1 1 215 22 22 TRP CZ3 C 121.45 0.1 1 216 22 22 TRP CH2 C 123.965 0.1 1 217 22 22 TRP N N 120.435 0.1 1 218 22 22 TRP NE1 N 128.227 0.1 1 219 23 23 VAL H H 8.778 0.02 1 220 23 23 VAL HA H 3.501 0.02 1 221 23 23 VAL HB H 2.403 0.02 1 222 23 23 VAL HG1 H 1.415 0.02 1 223 23 23 VAL HG2 H 1.123 0.02 1 224 23 23 VAL C C 174.922 0.1 1 225 23 23 VAL CA C 67.547 0.1 1 226 23 23 VAL CB C 31.97 0.1 1 227 23 23 VAL CG1 C 23.52 0.1 1 228 23 23 VAL CG2 C 21.9 0.1 1 229 23 23 VAL N N 118.569 0.1 1 230 24 24 ALA H H 8.344 0.02 1 231 24 24 ALA HA H 4.148 0.02 1 232 24 24 ALA HB H 1.677 0.02 1 233 24 24 ALA C C 176.549 0.1 1 234 24 24 ALA CA C 55.862 0.1 1 235 24 24 ALA CB C 18.323 0.1 1 236 24 24 ALA N N 121.679 0.1 1 237 25 25 PHE H H 8.654 0.02 1 238 25 25 PHE HA H 4.385 0.02 1 239 25 25 PHE HB2 H 3.361 0.02 2 240 25 25 PHE HB3 H 3.251 0.02 2 241 25 25 PHE HD1 H 7.253 0.02 1 242 25 25 PHE HD2 H 7.253 0.02 1 243 25 25 PHE HE1 H 7.34 0.02 1 244 25 25 PHE HE2 H 7.34 0.02 1 245 25 25 PHE C C 174.909 0.1 1 246 25 25 PHE CA C 60.967 0.1 1 247 25 25 PHE CB C 39.021 0.1 1 248 25 25 PHE CD1 C 131.52 0.1 1 249 25 25 PHE CD2 C 131.52 0.1 1 250 25 25 PHE CE1 C 130.97 0.1 1 251 25 25 PHE CE2 C 130.97 0.1 1 252 25 25 PHE N N 117.947 0.1 1 253 26 26 GLN H H 8.275 0.02 1 254 26 26 GLN HA H 3.918 0.02 1 255 26 26 GLN HB2 H 2.055 0.02 1 256 26 26 GLN HB3 H 2.055 0.02 1 257 26 26 GLN HG2 H 1.627 0.02 2 258 26 26 GLN HG3 H 2.024 0.02 2 259 26 26 GLN HE21 H 5.821 0.02 1 260 26 26 GLN HE22 H 6.625 0.02 1 261 26 26 GLN C C 176.454 0.1 1 262 26 26 GLN CA C 58.367 0.1 1 263 26 26 GLN CB C 27.83 0.1 1 264 26 26 GLN CG C 32.32 0.1 1 265 26 26 GLN N N 117.526 0.1 1 266 26 26 GLN NE2 N 108.361 0.1 1 267 27 27 MET H H 8.595 0.02 1 268 27 27 MET HA H 4.185 0.02 1 269 27 27 MET HB2 H 2.423 0.02 2 270 27 27 MET HB3 H 2.202 0.02 2 271 27 27 MET HG2 H 2.897 0.02 2 272 27 27 MET HG3 H 2.629 0.02 2 273 27 27 MET HE H 1.688 0.02 1 274 27 27 MET C C 175.604 0.1 1 275 27 27 MET CA C 59.313 0.1 1 276 27 27 MET CB C 32.69 0.1 1 277 27 27 MET CG C 33.04 0.1 1 278 27 27 MET CE C 18.31 0.1 1 279 27 27 MET N N 118.687 0.1 1 280 28 28 MET H H 8.39 0.02 1 281 28 28 MET HA H 4.189 0.02 1 282 28 28 MET HB2 H 2.335 0.02 2 283 28 28 MET HB3 H 2.203 0.02 2 284 28 28 MET HG2 H 2.666 0.02 2 285 28 28 MET HG3 H 2.86 0.02 2 286 28 28 MET HE H 1.677 0.02 1 287 28 28 MET C C 175.606 0.1 1 288 28 28 MET CA C 59.076 0.1 1 289 28 28 MET CB C 32.889 0.1 1 290 28 28 MET CG C 32.86 0.1 1 291 28 28 MET CE C 18.31 0.1 1 292 28 28 MET N N 119.363 0.1 1 293 29 29 LYS H H 8.281 0.02 1 294 29 29 LYS HA H 3.993 0.02 1 295 29 29 LYS HB2 H 1.798 0.02 1 296 29 29 LYS HB3 H 1.798 0.02 1 297 29 29 LYS HG2 H 1.506 0.02 2 298 29 29 LYS HG3 H 1.287 0.02 2 299 29 29 LYS HD2 H 1.628 0.02 2 300 29 29 LYS HD3 H 1.604 0.02 2 301 29 29 LYS HE2 H 2.763 0.02 1 302 29 29 LYS HE3 H 2.763 0.02 1 303 29 29 LYS C C 175.972 0.1 1 304 29 29 LYS CA C 59.782 0.1 1 305 29 29 LYS CB C 32.181 0.1 1 306 29 29 LYS CG C 24.96 0.1 1 307 29 29 LYS CD C 29.63 0.1 1 308 29 29 LYS CE C 41.85 0.1 1 309 29 29 LYS N N 119.626 0.1 1 310 30 30 GLY H H 8.432 0.02 1 311 30 30 GLY HA2 H 3.988 0.02 2 312 30 30 GLY HA3 H 3.936 0.02 2 313 30 30 GLY C C 172.126 0.1 1 314 30 30 GLY CA C 47.559 0.1 1 315 30 30 GLY N N 106.336 0.1 1 316 31 31 ALA H H 8.504 0.02 1 317 31 31 ALA HA H 4.299 0.02 1 318 31 31 ALA HB H 1.676 0.02 1 319 31 31 ALA C C 177.216 0.1 1 320 31 31 ALA CA C 55.356 0.1 1 321 31 31 ALA CB C 18.491 0.1 1 322 31 31 ALA N N 123.888 0.1 1 323 32 32 GLY H H 8.569 0.02 1 324 32 32 GLY HA2 H 4.002 0.02 2 325 32 32 GLY HA3 H 3.895 0.02 2 326 32 32 GLY C C 172.846 0.1 1 327 32 32 GLY CA C 47.377 0.1 1 328 32 32 GLY N N 105.95 0.1 1 329 33 33 TRP H H 8.538 0.02 1 330 33 33 TRP HA H 4.505 0.02 1 331 33 33 TRP HB2 H 3.621 0.02 2 332 33 33 TRP HB3 H 3.483 0.02 2 333 33 33 TRP HD1 H 7.236 0.02 1 334 33 33 TRP HE1 H 10.276 0.02 1 335 33 33 TRP HZ2 H 7.432 0.02 1 336 33 33 TRP C C 174.572 0.1 1 337 33 33 TRP CA C 61.015 0.1 1 338 33 33 TRP CB C 29.326 0.1 1 339 33 33 TRP CD1 C 126.12 0.1 1 340 33 33 TRP CZ2 C 115 0.1 1 341 33 33 TRP N N 123.479 0.1 1 342 33 33 TRP NE1 N 127.729 0.1 1 343 34 34 ALA H H 8.653 0.02 1 344 34 34 ALA HA H 3.919 0.02 1 345 34 34 ALA HB H 1.651 0.02 1 346 34 34 ALA C C 177.041 0.1 1 347 34 34 ALA CA C 55.564 0.1 1 348 34 34 ALA CB C 18.206 0.1 1 349 34 34 ALA N N 120.502 0.1 1 350 35 35 GLY H H 8.708 0.02 1 351 35 35 GLY HA2 H 3.98 0.02 1 352 35 35 GLY HA3 H 3.98 0.02 1 353 35 35 GLY C C 172.508 0.1 1 354 35 35 GLY CA C 47.326 0.1 1 355 35 35 GLY N N 104.63 0.1 1 356 36 36 GLY H H 8.393 0.02 1 357 36 36 GLY HA2 H 3.994 0.02 1 358 36 36 GLY HA3 H 3.994 0.02 1 359 36 36 GLY C C 173.249 0.1 1 360 36 36 GLY CA C 47.846 0.1 1 361 36 36 GLY N N 109.654 0.1 1 362 37 37 VAL H H 8.326 0.02 1 363 37 37 VAL HA H 3.741 0.02 1 364 37 37 VAL HB H 2.072 0.02 1 365 37 37 VAL HG1 H 0.945 0.02 1 366 37 37 VAL HG2 H 0.689 0.02 1 367 37 37 VAL C C 176.13 0.1 1 368 37 37 VAL CA C 66.633 0.1 1 369 37 37 VAL CB C 31.79 0.1 1 370 37 37 VAL CG1 C 21.54 0.1 1 371 37 37 VAL CG2 C 22.442 0.1 1 372 37 37 VAL N N 122.264 0.1 1 373 38 38 PHE H H 8.606 0.02 1 374 38 38 PHE HA H 4.282 0.02 1 375 38 38 PHE HB2 H 3.324 0.02 1 376 38 38 PHE HB3 H 3.324 0.02 1 377 38 38 PHE HD1 H 7.019 0.02 1 378 38 38 PHE HD2 H 7.019 0.02 1 379 38 38 PHE HE1 H 7.235 0.02 1 380 38 38 PHE HE2 H 7.235 0.02 1 381 38 38 PHE HZ H 7.03 0.02 1 382 38 38 PHE C C 173.797 0.1 1 383 38 38 PHE CA C 61.832 0.1 1 384 38 38 PHE CB C 39.591 0.1 1 385 38 38 PHE CD1 C 131.53 0.1 1 386 38 38 PHE CD2 C 131.53 0.1 1 387 38 38 PHE CE1 C 131.01 0.1 1 388 38 38 PHE CE2 C 131.01 0.1 1 389 38 38 PHE CZ C 130.081 0.1 1 390 38 38 PHE N N 123.18 0.1 1 391 39 39 PHE H H 8.89 0.02 1 392 39 39 PHE HA H 4.252 0.02 1 393 39 39 PHE HB2 H 3.285 0.02 2 394 39 39 PHE HB3 H 3.314 0.02 2 395 39 39 PHE HD1 H 7.424 0.02 1 396 39 39 PHE HD2 H 7.424 0.02 1 397 39 39 PHE HE1 H 7.375 0.02 1 398 39 39 PHE HE2 H 7.375 0.02 1 399 39 39 PHE HZ H 7.229 0.02 1 400 39 39 PHE C C 175.001 0.1 1 401 39 39 PHE CA C 62.06 0.1 1 402 39 39 PHE CB C 39.306 0.1 1 403 39 39 PHE CD1 C 131.512 0.1 1 404 39 39 PHE CD2 C 131.512 0.1 1 405 39 39 PHE CE1 C 129.356 0.1 1 406 39 39 PHE CE2 C 129.356 0.1 1 407 39 39 PHE CZ C 129.176 0.1 1 408 39 39 PHE N N 117.978 0.1 1 409 40 40 GLY H H 8.809 0.02 1 410 40 40 GLY HA2 H 3.971 0.02 2 411 40 40 GLY HA3 H 3.826 0.02 2 412 40 40 GLY C C 172.335 0.1 1 413 40 40 GLY CA C 47.645 0.1 1 414 40 40 GLY N N 105.933 0.1 1 415 41 41 THR H H 8.129 0.02 1 416 41 41 THR HA H 3.959 0.02 1 417 41 41 THR HB H 4.405 0.02 1 418 41 41 THR HG2 H 1.336 0.02 1 419 41 41 THR C C 172.719 0.1 1 420 41 41 THR CA C 68.263 0.1 1 421 41 41 THR CB C 67.9 0.1 1 422 41 41 THR CG2 C 21.544 0.1 1 423 41 41 THR N N 117.937 0.1 1 424 42 42 LEU H H 7.811 0.02 1 425 42 42 LEU HA H 3.965 0.02 1 426 42 42 LEU HB2 H 1.847 0.02 2 427 42 42 LEU HB3 H 1.567 0.02 2 428 42 42 LEU HG H 1.628 0.02 1 429 42 42 LEU HD1 H 0.787 0.02 1 430 42 42 LEU HD2 H 0.835 0.02 1 431 42 42 LEU C C 176.551 0.1 1 432 42 42 LEU CA C 58.625 0.1 1 433 42 42 LEU CB C 41.489 0.1 1 434 42 42 LEU CG C 26.78 0.1 1 435 42 42 LEU CD1 C 23.52 0.1 1 436 42 42 LEU CD2 C 25.32 0.1 1 437 42 42 LEU N N 121.296 0.1 1 438 43 43 LEU H H 8.142 0.1 1 439 43 43 LEU HA H 4.069 0.02 1 440 43 43 LEU HB2 H 1.946 0.02 2 441 43 43 LEU HB3 H 1.653 0.02 2 442 43 43 LEU HG H 1.75 0.02 1 443 43 43 LEU HD1 H 0.933 0.02 1 444 43 43 LEU HD2 H 0.945 0.02 1 445 43 43 LEU C C 175.851 0.1 1 446 43 43 LEU CA C 58.408 0.1 1 447 43 43 LEU CB C 41.669 0.1 1 448 43 43 LEU CG C 27.12 0.1 1 449 43 43 LEU CD1 C 25.14 0.1 1 450 43 43 LEU CD2 C 23.88 0.1 1 451 43 43 LEU N N 119.136 0.1 1 452 44 44 LEU H H 8.015 0.02 1 453 44 44 LEU HA H 4.146 0.02 1 454 44 44 LEU HB2 H 1.914 0.02 2 455 44 44 LEU HB3 H 1.947 0.02 2 456 44 44 LEU HG H 1.848 0.02 1 457 44 44 LEU HD1 H 1.018 0.02 1 458 44 44 LEU HD2 H 1.018 0.02 1 459 44 44 LEU C C 175.67 0.1 1 460 44 44 LEU CA C 58.503 0.1 1 461 44 44 LEU CB C 42.123 0.1 1 462 44 44 LEU CG C 27.29 0.1 1 463 44 44 LEU CD1 C 24.78 0.1 1 464 44 44 LEU CD2 C 24.78 0.1 1 465 44 44 LEU N N 120.175 0.1 1 466 45 45 ILE H H 8.506 0.02 1 467 45 45 ILE HA H 3.84 0.02 1 468 45 45 ILE HB H 2.08 0.02 1 469 45 45 ILE HG12 H 2.019 0.02 2 470 45 45 ILE HG13 H 1.275 0.02 2 471 45 45 ILE HG2 H 1.055 0.02 1 472 45 45 ILE HD1 H 0.957 0.02 1 473 45 45 ILE C C 175.612 0.1 1 474 45 45 ILE CA C 65.923 0.1 1 475 45 45 ILE CB C 38.08 0.1 1 476 45 45 ILE CG1 C 29.45 0.1 1 477 45 45 ILE CG2 C 17.41 0.1 1 478 45 45 ILE CD1 C 13.64 0.1 1 479 45 45 ILE N N 118.517 0.1 1 480 46 46 GLY H H 8.485 0.02 1 481 46 46 GLY HA2 H 3.941 0.02 2 482 46 46 GLY HA3 H 3.832 0.02 2 483 46 46 GLY C C 172.008 0.1 1 484 46 46 GLY CA C 47.948 0.1 1 485 46 46 GLY N N 106.897 0.1 1 486 47 47 PHE H H 8.633 0.02 1 487 47 47 PHE HA H 4.313 0.02 1 488 47 47 PHE HB2 H 3.312 0.02 1 489 47 47 PHE HB3 H 3.312 0.02 1 490 47 47 PHE HD1 H 7.034 0.02 1 491 47 47 PHE HD2 H 7.034 0.02 1 492 47 47 PHE HE1 H 7.242 0.02 1 493 47 47 PHE HE2 H 7.242 0.02 1 494 47 47 PHE HZ H 7.034 0.02 1 495 47 47 PHE C C 174.273 0.1 1 496 47 47 PHE CA C 61.747 0.1 1 497 47 47 PHE CB C 39.16 0.1 1 498 47 47 PHE CD1 C 131.55 0.1 1 499 47 47 PHE CD2 C 131.55 0.1 1 500 47 47 PHE CE1 C 131.01 0.1 1 501 47 47 PHE CE2 C 131.01 0.1 1 502 47 47 PHE CZ C 130.075 0.1 1 503 47 47 PHE N N 122.021 0.1 1 504 48 48 PHE H H 8.677 0.02 1 505 48 48 PHE HA H 4.225 0.02 1 506 48 48 PHE HB2 H 3.35 0.02 1 507 48 48 PHE HB3 H 3.35 0.02 1 508 48 48 PHE HD1 H 7.436 0.02 1 509 48 48 PHE HD2 H 7.436 0.02 1 510 48 48 PHE HE1 H 7.375 0.02 1 511 48 48 PHE HE2 H 7.375 0.02 1 512 48 48 PHE C C 175.565 0.1 1 513 48 48 PHE CA C 61.638 0.1 1 514 48 48 PHE CB C 38.835 0.1 1 515 48 48 PHE CD1 C 131.153 0.1 1 516 48 48 PHE CD2 C 131.153 0.1 1 517 48 48 PHE CE1 C 129.356 0.1 1 518 48 48 PHE CE2 C 129.356 0.1 1 519 48 48 PHE N N 117.875 0.1 1 520 49 49 ARG H H 8.542 0.02 1 521 49 49 ARG HA H 4.13 0.02 1 522 49 49 ARG HB2 H 2.214 0.02 2 523 49 49 ARG HB3 H 2.055 0.02 2 524 49 49 ARG HG2 H 1.811 0.02 1 525 49 49 ARG HG3 H 1.811 0.02 1 526 49 49 ARG HD2 H 3.324 0.02 1 527 49 49 ARG HD3 H 3.324 0.02 1 528 49 49 ARG HE H 7.565 0.02 1 529 49 49 ARG C C 175.182 0.1 1 530 49 49 ARG CA C 59.813 0.1 1 531 49 49 ARG CB C 30.347 0.1 1 532 49 49 ARG CG C 28.55 0.1 1 533 49 49 ARG CD C 43.65 0.1 1 534 49 49 ARG N N 118.599 0.1 1 535 49 49 ARG NE N 83.529 0.1 1 536 50 50 VAL H H 8.071 0.02 1 537 50 50 VAL HA H 3.752 0.02 1 538 50 50 VAL HB H 2.3 0.02 1 539 50 50 VAL HG1 H 1.177 0.02 1 540 50 50 VAL HG2 H 1.031 0.02 1 541 50 50 VAL C C 175.003 0.1 1 542 50 50 VAL CA C 66.865 0.1 1 543 50 50 VAL CB C 31.97 0.1 1 544 50 50 VAL CG1 C 22.98 0.1 1 545 50 50 VAL CG2 C 21.54 0.1 1 546 50 50 VAL N N 118.688 0.1 1 547 51 51 VAL H H 8.286 0.02 1 548 51 51 VAL HA H 3.642 0.02 1 549 51 51 VAL HB H 1.958 0.02 1 550 51 51 VAL HG1 H 0.909 0.02 1 551 51 51 VAL HG2 H 0.701 0.02 1 552 51 51 VAL C C 175.153 0.1 1 553 51 51 VAL CA C 66.476 0.1 1 554 51 51 VAL CB C 31.61 0.1 1 555 51 51 VAL CG1 C 21.72 0.1 1 556 51 51 VAL CG2 C 22.44 0.1 1 557 51 51 VAL N N 118.581 0.1 1 558 52 52 GLY H H 8.382 0.02 1 559 52 52 GLY HA2 H 3.889 0.02 2 560 52 52 GLY HA3 H 3.772 0.02 2 561 52 52 GLY C C 171.689 0.1 1 562 52 52 GLY CA C 47.127 0.1 1 563 52 52 GLY N N 105.419 0.1 1 564 53 53 ARG H H 7.584 0.02 1 565 53 53 ARG HA H 4.326 0.02 1 566 53 53 ARG HB2 H 2.068 0.02 1 567 53 53 ARG HB3 H 2.068 0.02 1 568 53 53 ARG HG2 H 1.909 0.02 2 569 53 53 ARG HG3 H 1.848 0.02 2 570 53 53 ARG HD2 H 3.324 0.02 2 571 53 53 ARG HD3 H 3.288 0.02 2 572 53 53 ARG C C 173.995 0.1 1 573 53 53 ARG CA C 57.494 0.1 1 574 53 53 ARG CB C 30.35 0.1 1 575 53 53 ARG CG C 27.83 0.1 1 576 53 53 ARG CD C 43.45 0.1 1 577 53 53 ARG N N 116.925 0.1 1 578 54 54 MET H H 8.022 0.02 1 579 54 54 MET HA H 4.539 0.02 1 580 54 54 MET HB2 H 2.263 0.02 1 581 54 54 MET HB3 H 2.263 0.02 1 582 54 54 MET HG2 H 2.8 0.02 2 583 54 54 MET HG3 H 2.666 0.02 2 584 54 54 MET HE H 1.677 0.02 1 585 54 54 MET C C 174.16 0.1 1 586 54 54 MET CA C 56.442 0.1 1 587 54 54 MET CB C 33.227 0.1 1 588 54 54 MET CG C 32.86 0.1 1 589 54 54 MET CE C 18.31 0.1 1 590 54 54 MET N N 115.356 0.1 1 591 55 55 LEU H H 8.016 0.02 1 592 55 55 LEU HA H 4.52 0.02 1 593 55 55 LEU HB2 H 1.909 0.02 2 594 55 55 LEU HB3 H 1.725 0.02 2 595 55 55 LEU HG H 1.897 0.02 1 596 55 55 LEU HD1 H 1.067 0.02 1 597 55 55 LEU HD2 H 1.067 0.02 1 598 55 55 LEU C C 172.389 0.1 1 599 55 55 LEU CA C 57.301 0.1 1 600 55 55 LEU CB C 40.95 0.1 1 601 55 55 LEU CG C 27.294 0.1 1 602 55 55 LEU CD1 C 25.138 0.1 1 603 55 55 LEU CD2 C 25.138 0.1 1 604 55 55 LEU N N 120.278 0.1 1 605 56 56 PRO HA H 4.496 0.02 1 606 56 56 PRO HB2 H 2.336 0.02 2 607 56 56 PRO HB3 H 2.019 0.02 2 608 56 56 PRO HG2 H 2.226 0.02 2 609 56 56 PRO HG3 H 2.08 0.02 2 610 56 56 PRO HD2 H 3.836 0.02 2 611 56 56 PRO HD3 H 3.767 0.02 2 612 56 56 PRO C C 174.167 0.1 1 613 56 56 PRO CA C 65.208 0.1 1 614 56 56 PRO CB C 31.25 0.1 1 615 56 56 PRO CG C 28.37 0.1 1 616 56 56 PRO CD C 50.29 0.1 1 617 57 57 ILE H H 7.406 0.02 1 618 57 57 ILE HA H 4.069 0.02 1 619 57 57 ILE HB H 2.141 0.02 1 620 57 57 ILE HG12 H 1.737 0.02 2 621 57 57 ILE HG13 H 1.316 0.02 2 622 57 57 ILE HG2 H 1.04 0.02 1 623 57 57 ILE HD1 H 1.029 0.02 1 624 57 57 ILE C C 174.202 0.1 1 625 57 57 ILE CA C 63.231 0.1 1 626 57 57 ILE CB C 38.43 0.1 1 627 57 57 ILE CG1 C 28.5 0.1 1 628 57 57 ILE CG2 C 17.59 0.1 1 629 57 57 ILE CD1 C 13.28 0.1 1 630 57 57 ILE N N 115.521 0.1 1 631 58 58 GLN H H 8.243 0.02 1 632 58 58 GLN HA H 4.227 0.02 1 633 58 58 GLN HB2 H 2.251 0.02 1 634 58 58 GLN HB3 H 2.251 0.02 1 635 58 58 GLN HG2 H 2.467 0.02 1 636 58 58 GLN HG3 H 2.467 0.02 1 637 58 58 GLN HE21 H 7.492 0.02 2 638 58 58 GLN HE22 H 6.601 0.02 2 639 58 58 GLN C C 174.419 0.1 1 640 58 58 GLN CA C 58.389 0.1 1 641 58 58 GLN CB C 29.27 0.1 1 642 58 58 GLN CG C 34.3 0.1 1 643 58 58 GLN N N 119.786 0.1 1 644 58 58 GLN NE2 N 107.599 0.1 1 645 59 59 GLU H H 8.346 0.02 1 646 59 59 GLU HA H 4.252 0.02 1 647 59 59 GLU HB2 H 2.239 0.02 2 648 59 59 GLU HB3 H 2.153 0.02 2 649 59 59 GLU HG2 H 2.617 0.02 2 650 59 59 GLU HG3 H 2.544 0.02 2 651 59 59 GLU C C 172.916 0.1 1 652 59 59 GLU CA C 57.66 0.1 1 653 59 59 GLU CB C 28.73 0.1 1 654 59 59 GLU CG C 33.22 0.1 1 655 59 59 GLU N N 116.135 0.1 1 656 60 60 ASN H H 7.777 0.02 1 657 60 60 ASN HA H 4.771 0.02 1 658 60 60 ASN HB2 H 2.891 0.02 2 659 60 60 ASN HB3 H 2.946 0.02 2 660 60 60 ASN HD21 H 7.687 0.02 2 661 60 60 ASN HD22 H 6.773 0.02 2 662 60 60 ASN C C 171.804 0.1 1 663 60 60 ASN CA C 54.249 0.1 1 664 60 60 ASN CB C 39.15 0.1 1 665 60 60 ASN N N 115.205 0.1 1 666 60 60 ASN ND2 N 109.427 0.1 1 667 61 61 GLN H H 7.881 0.02 1 668 61 61 GLN HA H 4.423 0.02 1 669 61 61 GLN HB2 H 2.3 0.02 2 670 61 61 GLN HB3 H 2.141 0.02 2 671 61 61 GLN HG2 H 2.467 0.02 1 672 61 61 GLN HG3 H 2.467 0.02 1 673 61 61 GLN HE21 H 6.565 0.02 2 674 61 61 GLN HE22 H 7.492 0.02 2 675 61 61 GLN C C 172.228 0.1 1 676 61 61 GLN CA C 55.863 0.1 1 677 61 61 GLN CB C 29.99 0.1 1 678 61 61 GLN CG C 34.3 0.1 1 679 61 61 GLN N N 116.435 0.1 1 680 61 61 GLN NE2 N 108.208 0.1 1 681 62 62 ALA H H 7.955 0.02 1 682 62 62 ALA HA H 4.679 0.02 1 683 62 62 ALA HB H 1.482 0.02 1 684 62 62 ALA C C 171.647 0.1 1 685 62 62 ALA CA C 50.65 0.1 1 686 62 62 ALA CB C 18.656 0.1 1 687 62 62 ALA N N 121.919 0.1 1 688 63 63 PRO HA H 4.557 0.02 1 689 63 63 PRO HB2 H 2.3 0.02 2 690 63 63 PRO HB3 H 2.08 0.02 2 691 63 63 PRO HG2 H 2.109 0.02 1 692 63 63 PRO HG3 H 2.109 0.02 1 693 63 63 PRO HD2 H 3.837 0.02 2 694 63 63 PRO HD3 H 3.703 0.02 2 695 63 63 PRO C C 172.069 0.1 1 696 63 63 PRO CA C 63.051 0.1 1 697 63 63 PRO CB C 31.605 0.1 1 698 63 63 PRO CG C 27.65 0.1 1 699 63 63 PRO CD C 50.115 0.1 1 700 64 64 ALA H H 8.077 0.02 1 701 64 64 ALA HA H 4.679 0.02 1 702 64 64 ALA HB H 1.494 0.02 1 703 64 64 ALA C C 171.916 0.1 1 704 64 64 ALA CA C 50.127 0.1 1 705 64 64 ALA CB C 18.779 0.1 1 706 64 64 ALA N N 121.767 0.1 1 707 65 65 PRO HA H 4.508 0.02 1 708 65 65 PRO HB2 H 2.08 0.02 1 709 65 65 PRO HB3 H 2.08 0.02 1 710 65 65 PRO HG2 H 2.336 0.02 1 711 65 65 PRO HG3 H 2.336 0.02 1 712 65 65 PRO HD2 H 3.882 0.02 2 713 65 65 PRO HD3 H 3.754 0.02 2 714 65 65 PRO C C 172.547 0.1 1 715 65 65 PRO CA C 63.41 0.1 1 716 65 65 PRO CB C 31.425 0.1 1 717 65 65 PRO CG C 28.37 0.1 1 718 65 65 PRO CD C 50.115 0.1 1 719 66 66 ASN H H 8.321 0.02 1 720 66 66 ASN HA H 4.776 0.02 1 721 66 66 ASN HB2 H 2.897 0.02 1 722 66 66 ASN HB3 H 2.897 0.02 1 723 66 66 ASN HD21 H 6.857 0.02 2 724 66 66 ASN HD22 H 7.712 0.02 2 725 66 66 ASN C C 171.96 0.1 1 726 66 66 ASN CA C 53.347 0.1 1 727 66 66 ASN CB C 38.973 0.1 1 728 66 66 ASN N N 116.283 0.1 1 729 66 66 ASN ND2 N 109.275 0.1 1 730 67 67 ILE H H 8.126 0.02 1 731 67 67 ILE HA H 4.337 0.02 1 732 67 67 ILE HB H 2.153 0.02 1 733 67 67 ILE C C 172.13 0.1 1 734 67 67 ILE CA C 61.973 0.1 1 735 67 67 ILE CB C 38.793 0.1 1 736 67 67 ILE N N 117.506 0.1 1 737 68 68 THR H H 7.964 0.02 1 738 68 68 THR HA H 4.41 0.02 1 739 68 68 THR HB H 4.447 0.02 1 740 68 68 THR HG2 H 1.31 0.02 1 741 68 68 THR C C 171.441 0.1 1 742 68 68 THR CA C 61.611 0.1 1 743 68 68 THR CB C 69.631 0.1 1 744 68 68 THR CG2 C 21.903 0.1 1 745 68 68 THR N N 110.958 0.1 1 746 69 69 GLY H H 7.955 0.02 1 747 69 69 GLY HA2 H 3.968 0.02 2 748 69 69 GLY HA3 H 4.147 0.02 2 749 69 69 GLY C C 171.79 0.1 1 750 69 69 GLY CA C 43.886 0.1 1 751 69 69 GLY N N 108.513 0.1 1 752 73 73 THR H H 7.785 0.02 1 753 73 73 THR HA H 4.404 0.02 1 754 73 73 THR HB H 4.447 0.02 1 755 73 73 THR HG2 H 1.299 0.02 1 756 73 73 THR C C 172.048 0.1 1 757 73 73 THR CA C 61.94 0.1 1 758 73 73 THR CB C 69.7 0.1 1 759 73 73 THR CG2 C 21.903 0.1 1 760 73 73 THR N N 110.341 0.1 1 761 74 74 GLY H H 8.076 0.02 1 762 74 74 GLY HA2 H 3.951 0.02 1 763 74 74 GLY HA3 H 3.951 0.02 1 764 74 74 GLY C C 180.639 0.1 1 765 74 74 GLY CA C 45.313 0.1 1 766 74 74 GLY N N 107.764 0.1 1 767 75 75 ILE H H 8.577 0.02 1 768 75 75 ILE C C 170.838 0.1 1 769 75 75 ILE N N 120.544 0.1 1 stop_ save_