data_16211 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of putative prolyl isomerase PpiD from E.Coli ; _BMRB_accession_number 16211 _BMRB_flat_file_name bmr16211.str _Entry_type original _Submission_date 2009-03-12 _Accession_date 2009-03-12 _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 Weininger Ulrich . . 2 Jakob Roman P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 570 "15N chemical shifts" 108 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-27 update BMRB 'edit entity/assembly name' 2010-01-21 update BMRB 'complete entry citation' 2009-11-05 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The prolyl isomerase domain of PpiD from Escherichia coli shows a parvulin fold but is devoid of catalytic activity.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19866485 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Weininger Ulrich . . 2 Jakob Roman P. . 3 Kovermann Michael . . 4 Balbach Jochen . . 5 Schmid Franz X. . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_name_full 'Protein science: a publication of the Protein Society' _Journal_volume 19 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6 _Page_last 18 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PpiD _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'prolyl isomerase domain' $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'prolyl isomerase domain' _Molecular_mass 11173.603 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 102 _Mol_residue_sequence ; TQPQRTRYSIIQTKTEDEAK AVLDELNKGGDFAALAKEKS ADIISARNGGDMGWLEDATI PDELKNAGLKEKGQLSGVIK SSVGFLIVRLDDIQAAHHHH HH ; loop_ _Residue_seq_code _Residue_label 1 THR 2 GLN 3 PRO 4 GLN 5 ARG 6 THR 7 ARG 8 TYR 9 SER 10 ILE 11 ILE 12 GLN 13 THR 14 LYS 15 THR 16 GLU 17 ASP 18 GLU 19 ALA 20 LYS 21 ALA 22 VAL 23 LEU 24 ASP 25 GLU 26 LEU 27 ASN 28 LYS 29 GLY 30 GLY 31 ASP 32 PHE 33 ALA 34 ALA 35 LEU 36 ALA 37 LYS 38 GLU 39 LYS 40 SER 41 ALA 42 ASP 43 ILE 44 ILE 45 SER 46 ALA 47 ARG 48 ASN 49 GLY 50 GLY 51 ASP 52 MET 53 GLY 54 TRP 55 LEU 56 GLU 57 ASP 58 ALA 59 THR 60 ILE 61 PRO 62 ASP 63 GLU 64 LEU 65 LYS 66 ASN 67 ALA 68 GLY 69 LEU 70 LYS 71 GLU 72 LYS 73 GLY 74 GLN 75 LEU 76 SER 77 GLY 78 VAL 79 ILE 80 LYS 81 SER 82 SER 83 VAL 84 GLY 85 PHE 86 LEU 87 ILE 88 VAL 89 ARG 90 LEU 91 ASP 92 ASP 93 ILE 94 GLN 95 ALA 96 ALA 97 HIS 98 HIS 99 HIS 100 HIS 101 HIS 102 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-19 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 2KGJ "Solution Structure Of Parvulin Domain Of Ppid From E.Coli" 100.00 102 100.00 100.00 1.12e-66 DBJ BAA11645 "YbaU [Escherichia coli W3110]" 94.12 623 98.96 98.96 4.84e-56 DBJ BAB33918 "putative protease maturation protein [Escherichia coli O157:H7 str. Sakai]" 94.12 623 98.96 98.96 3.71e-56 DBJ BAE76221 "peptidyl-prolyl cis-trans isomerase [Escherichia coli str. K12 substr. W3110]" 94.12 623 98.96 98.96 4.84e-56 DBJ BAG75991 "peptidyl-prolyl cis-trans isomerase [Escherichia coli SE11]" 94.12 623 98.96 98.96 4.89e-56 DBJ BAI23815 "peptidyl-prolyl cis-trans isomerase [Escherichia coli O26:H11 str. 11368]" 94.12 623 97.92 97.92 1.71e-55 EMBL CAP74975 "Peptidyl-prolyl cis-trans isomerase D [Escherichia coli LF82]" 94.12 623 98.96 98.96 4.84e-56 EMBL CAQ30914 "periplasmic folding helper protein [Escherichia coli BL21(DE3)]" 94.12 623 98.96 98.96 4.99e-56 EMBL CAQ97317 "peptidyl-prolyl cis-trans isomerase (rotamase D) [Escherichia coli IAI1]" 94.12 623 98.96 98.96 4.89e-56 EMBL CAR01785 "peptidyl-prolyl cis-trans isomerase (rotamase D) [Escherichia coli S88]" 94.12 623 98.96 98.96 4.84e-56 EMBL CAR06675 "peptidyl-prolyl cis-trans isomerase (rotamase D) [Escherichia coli ED1a]" 94.12 623 98.96 98.96 4.84e-56 GB AAB40197 "similar to H. influenzae HI1004 [Escherichia coli]" 94.12 623 98.96 98.96 4.84e-56 GB AAC73544 "periplasmic folding chaperone, has an inactive PPIase domain [Escherichia coli str. K-12 substr. MG1655]" 94.12 623 98.96 98.96 4.84e-56 GB AAG54791 "putative protease maturation protein [Escherichia coli O157:H7 str. EDL933]" 94.12 623 98.96 98.96 3.71e-56 GB AAN42042 "putative protease maturation protein [Shigella flexneri 2a str. 301]" 94.12 623 98.96 98.96 4.15e-56 GB AAN79035 "Peptidyl-prolyl cis-trans isomerase D [Escherichia coli CFT073]" 94.12 623 98.96 98.96 4.84e-56 REF NP_308522 "peptidyl-prolyl cis-trans isomerase [Escherichia coli O157:H7 str. Sakai]" 94.12 623 98.96 98.96 3.71e-56 REF NP_414975 "periplasmic folding chaperone, has an inactive PPIase domain [Escherichia coli str. K-12 substr. MG1655]" 94.12 623 98.96 98.96 4.84e-56 REF NP_706335 "periplasmic folding chaperone [Shigella flexneri 2a str. 301]" 94.12 623 98.96 98.96 4.15e-56 REF WP_000969091 "folding chaperone [Shigella dysenteriae]" 94.12 623 98.96 98.96 5.26e-56 REF WP_000969347 "MULTISPECIES: folding chaperone [Escherichia]" 94.12 623 97.92 98.96 1.74e-55 SP P0ADY1 "RecName: Full=Peptidyl-prolyl cis-trans isomerase D; Short=PPIase D; AltName: Full=Rotamase D" 94.12 623 98.96 98.96 4.84e-56 SP P0ADY2 "RecName: Full=Peptidyl-prolyl cis-trans isomerase D; Short=PPIase D; AltName: Full=Rotamase D" 94.12 623 98.96 98.96 4.84e-56 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $entity 'E. coli' 562 Eubacteria . Escherichia coli K12 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 $entity 'recombinant technology' . Escherichia coli BL21 DE3 'pET 11a' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'potassium phosphate' 100 mM 'natural abundance' $entity 5 mM [U-15N] stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'chemical shift assignment' '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_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0 external direct . . . 1 DSS N 15 'methyl protons' ppm 0 external 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 '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'prolyl isomerase 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 1 1 THR HA H 4.251 0.010 1 2 1 1 THR HB H 3.947 0.010 1 3 1 1 THR HG2 H 1.015 0.010 1 4 2 2 GLN H H 8.503 0.010 1 5 2 2 GLN HA H 4.532 0.010 1 6 2 2 GLN HB2 H 1.722 0.010 2 7 2 2 GLN HB3 H 1.883 0.010 2 8 2 2 GLN HE21 H 7.551 0.010 2 9 2 2 GLN HE22 H 6.762 0.010 2 10 2 2 GLN HG2 H 2.193 0.010 2 11 2 2 GLN HG3 H 2.194 0.010 2 12 2 2 GLN N N 125.165 0.010 1 13 2 2 GLN NE2 N 112.884 0.010 1 14 3 3 PRO HA H 4.217 0.010 1 15 3 3 PRO HB2 H 2.230 0.010 2 16 3 3 PRO HB3 H 2.231 0.010 2 17 3 3 PRO HD2 H 3.509 0.010 2 18 3 3 PRO HD3 H 3.669 0.010 2 19 3 3 PRO HG2 H 1.917 0.010 2 20 3 3 PRO HG3 H 1.918 0.010 2 21 4 4 GLN H H 8.492 0.010 1 22 4 4 GLN HA H 4.382 0.010 1 23 4 4 GLN HB2 H 1.653 0.010 2 24 4 4 GLN HB3 H 1.919 0.010 2 25 4 4 GLN HE21 H 7.484 0.010 2 26 4 4 GLN HE22 H 6.763 0.010 2 27 4 4 GLN HG2 H 2.208 0.010 2 28 4 4 GLN HG3 H 2.208 0.010 2 29 4 4 GLN N N 120.871 0.010 1 30 4 4 GLN NE2 N 112.609 0.010 1 31 5 5 ARG H H 8.365 0.010 1 32 5 5 ARG HA H 5.165 0.010 1 33 5 5 ARG HB2 H 1.411 0.010 2 34 5 5 ARG HB3 H 1.688 0.010 2 35 5 5 ARG HD2 H 2.631 0.010 2 36 5 5 ARG HD3 H 2.735 0.010 2 37 5 5 ARG HE H 6.706 0.010 1 38 5 5 ARG HG2 H 1.332 0.010 2 39 5 5 ARG HG3 H 1.410 0.010 2 40 5 5 ARG N N 121.503 0.010 1 41 5 5 ARG NE N 111.154 0.010 1 42 6 6 THR H H 8.801 0.010 1 43 6 6 THR HA H 4.751 0.010 1 44 6 6 THR HB H 3.542 0.010 1 45 6 6 THR HG2 H 0.659 0.010 1 46 6 6 THR N N 116.539 0.010 1 47 7 7 ARG H H 8.337 0.010 1 48 7 7 ARG HA H 4.567 0.010 1 49 7 7 ARG HB2 H 2.075 0.010 2 50 7 7 ARG HB3 H 2.144 0.010 2 51 7 7 ARG HD2 H 2.064 0.010 2 52 7 7 ARG HD3 H 2.065 0.010 2 53 7 7 ARG HE H 7.516 0.010 1 54 7 7 ARG HG2 H 1.026 0.010 2 55 7 7 ARG HG3 H 1.255 0.010 2 56 7 7 ARG N N 129.822 0.010 1 57 7 7 ARG NE N 112.751 0.010 1 58 8 8 TYR H H 7.810 0.010 1 59 8 8 TYR HA H 5.211 0.010 1 60 8 8 TYR HB2 H 2.447 0.010 2 61 8 8 TYR HB3 H 2.784 0.010 2 62 8 8 TYR HD1 H 6.782 0.010 3 63 8 8 TYR HD2 H 6.782 0.010 3 64 8 8 TYR HE1 H 6.497 0.010 3 65 8 8 TYR HE2 H 6.497 0.010 3 66 8 8 TYR N N 125.080 0.010 1 67 9 9 SER H H 8.654 0.010 1 68 9 9 SER HA H 5.361 0.010 1 69 9 9 SER HB2 H 2.790 0.010 2 70 9 9 SER HB3 H 3.277 0.010 2 71 9 9 SER N N 114.459 0.010 1 72 10 10 ILE H H 9.112 0.010 1 73 10 10 ILE HA H 5.709 0.010 1 74 10 10 ILE HB H 1.689 0.010 1 75 10 10 ILE HD1 H 0.706 0.010 1 76 10 10 ILE HG12 H 1.180 0.010 2 77 10 10 ILE HG13 H 1.374 0.010 2 78 10 10 ILE HG2 H 0.832 0.010 1 79 10 10 ILE N N 116.723 0.010 1 80 11 11 ILE H H 8.827 0.010 1 81 11 11 ILE HA H 3.630 0.010 1 82 11 11 ILE HB H 1.178 0.010 1 83 11 11 ILE HD1 H -0.275 0.010 1 84 11 11 ILE HG12 H 1.349 0.010 2 85 11 11 ILE HG13 H 0.456 0.010 2 86 11 11 ILE HG2 H 0.193 0.010 1 87 11 11 ILE N N 122.843 0.010 1 88 12 12 GLN H H 8.047 0.010 1 89 12 12 GLN HA H 5.529 0.010 1 90 12 12 GLN HB2 H 1.676 0.010 2 91 12 12 GLN HB3 H 1.923 0.010 2 92 12 12 GLN HE21 H 7.041 0.010 2 93 12 12 GLN HE22 H 6.529 0.010 2 94 12 12 GLN HG2 H 1.922 0.010 2 95 12 12 GLN HG3 H 2.034 0.010 2 96 12 12 GLN N N 127.853 0.010 1 97 12 12 GLN NE2 N 110.359 0.010 1 98 13 13 THR H H 9.657 0.010 1 99 13 13 THR HA H 5.050 0.010 1 100 13 13 THR HB H 4.474 0.010 1 101 13 13 THR HG2 H 0.732 0.010 1 102 13 13 THR N N 117.094 0.010 1 103 14 14 LYS H H 9.035 0.010 1 104 14 14 LYS HA H 4.463 0.010 1 105 14 14 LYS HB2 H 1.998 0.010 2 106 14 14 LYS HB3 H 1.999 0.010 2 107 14 14 LYS HD2 H 1.687 0.010 2 108 14 14 LYS HD3 H 1.688 0.010 2 109 14 14 LYS HE2 H 2.943 0.010 2 110 14 14 LYS HE3 H 2.943 0.010 2 111 14 14 LYS HG2 H 1.423 0.010 2 112 14 14 LYS HG3 H 1.515 0.010 2 113 14 14 LYS HZ H 7.167 0.010 1 114 14 14 LYS N N 119.457 0.010 1 115 15 15 THR H H 7.527 0.010 1 116 15 15 THR HA H 4.785 0.010 1 117 15 15 THR HB H 4.371 0.010 1 118 15 15 THR HG2 H 1.100 0.010 1 119 15 15 THR N N 104.566 0.010 1 120 16 16 GLU H H 8.454 0.010 1 121 16 16 GLU HA H 4.101 0.010 1 122 16 16 GLU HB2 H 1.435 0.010 2 123 16 16 GLU HB3 H 1.769 0.010 2 124 16 16 GLU HG2 H 2.482 0.010 2 125 16 16 GLU HG3 H 2.483 0.010 2 126 16 16 GLU N N 127.134 0.010 1 127 17 17 ASP H H 8.335 0.010 1 128 17 17 ASP HA H 4.095 0.010 1 129 17 17 ASP HB2 H 2.368 0.010 2 130 17 17 ASP HB3 H 2.437 0.010 2 131 17 17 ASP N N 117.583 0.010 1 132 18 18 GLU H H 7.362 0.010 1 133 18 18 GLU HA H 4.106 0.010 1 134 18 18 GLU HB2 H 1.884 0.010 2 135 18 18 GLU HB3 H 2.011 0.010 2 136 18 18 GLU HG2 H 2.125 0.010 2 137 18 18 GLU HG3 H 2.126 0.010 2 138 18 18 GLU N N 118.999 0.010 1 139 19 19 ALA H H 7.050 0.010 1 140 19 19 ALA HA H 3.692 0.010 1 141 19 19 ALA HB H 1.332 0.010 1 142 19 19 ALA N N 123.146 0.010 1 143 20 20 LYS H H 8.335 0.010 1 144 20 20 LYS HA H 3.600 0.010 1 145 20 20 LYS HB2 H 1.701 0.010 2 146 20 20 LYS HB3 H 1.758 0.010 2 147 20 20 LYS HD2 H 1.435 0.010 2 148 20 20 LYS HD3 H 1.492 0.010 2 149 20 20 LYS HE2 H 2.770 0.010 2 150 20 20 LYS HE3 H 2.770 0.010 2 151 20 20 LYS HG2 H 1.263 0.010 2 152 20 20 LYS HG3 H 1.429 0.010 2 153 20 20 LYS N N 117.583 0.010 1 154 21 21 ALA H H 7.522 0.010 1 155 21 21 ALA HA H 4.091 0.010 1 156 21 21 ALA HB H 1.375 0.010 1 157 21 21 ALA N N 121.260 0.010 1 158 22 22 VAL H H 7.670 0.010 1 159 22 22 VAL HA H 3.484 0.010 1 160 22 22 VAL HB H 1.999 0.010 1 161 22 22 VAL HG1 H 0.744 0.010 1 162 22 22 VAL HG2 H 0.572 0.010 1 163 22 22 VAL N N 120.352 0.010 1 164 23 23 LEU H H 8.175 0.010 1 165 23 23 LEU HA H 3.874 0.010 1 166 23 23 LEU HB2 H 1.562 0.010 2 167 23 23 LEU HB3 H 1.746 0.010 2 168 23 23 LEU HD1 H 0.921 0.010 1 169 23 23 LEU HD2 H 0.738 0.010 1 170 23 23 LEU HG H 1.435 0.010 1 171 23 23 LEU N N 121.296 0.010 1 172 24 24 ASP H H 7.997 0.010 1 173 24 24 ASP HA H 4.290 0.010 1 174 24 24 ASP HB2 H 2.564 0.010 2 175 24 24 ASP HB3 H 2.667 0.010 2 176 24 24 ASP N N 118.344 0.010 1 177 25 25 GLU H H 7.488 0.010 1 178 25 25 GLU HA H 3.874 0.010 1 179 25 25 GLU HB2 H 1.896 0.010 2 180 25 25 GLU HB3 H 2.057 0.010 2 181 25 25 GLU HG2 H 2.115 0.010 2 182 25 25 GLU HG3 H 2.218 0.010 2 183 25 25 GLU N N 118.292 0.010 1 184 26 26 LEU H H 8.574 0.010 1 185 26 26 LEU HA H 3.784 0.010 1 186 26 26 LEU HB2 H 1.560 0.010 2 187 26 26 LEU HB3 H 2.028 0.010 2 188 26 26 LEU HD1 H 0.709 0.010 1 189 26 26 LEU HD2 H 0.907 0.010 1 190 26 26 LEU HG H 1.389 0.010 1 191 26 26 LEU N N 122.270 0.010 1 192 27 27 ASN H H 8.663 0.010 1 193 27 27 ASN HA H 4.520 0.010 1 194 27 27 ASN HB2 H 2.790 0.010 2 195 27 27 ASN HB3 H 2.886 0.010 2 196 27 27 ASN HD21 H 7.547 0.010 2 197 27 27 ASN HD22 H 6.685 0.010 2 198 27 27 ASN N N 120.178 0.010 1 199 27 27 ASN ND2 N 110.926 0.010 1 200 28 28 LYS H H 7.339 0.010 1 201 28 28 LYS HA H 4.331 0.010 1 202 28 28 LYS HB2 H 1.642 0.010 2 203 28 28 LYS HB3 H 2.010 0.010 2 204 28 28 LYS HD2 H 1.468 0.010 2 205 28 28 LYS HD3 H 1.469 0.010 2 206 28 28 LYS HE2 H 2.793 0.010 2 207 28 28 LYS HE3 H 2.793 0.010 2 208 28 28 LYS HG2 H 1.353 0.010 2 209 28 28 LYS HG3 H 1.354 0.010 2 210 28 28 LYS HZ H 7.138 0.010 1 211 28 28 LYS N N 118.773 0.010 1 212 29 29 GLY H H 7.680 0.010 1 213 29 29 GLY HA2 H 4.290 0.010 2 214 29 29 GLY HA3 H 3.703 0.010 2 215 29 29 GLY N N 106.818 0.010 1 216 30 30 GLY H H 8.241 0.010 1 217 30 30 GLY HA2 H 3.887 0.010 2 218 30 30 GLY HA3 H 3.128 0.010 2 219 30 30 GLY N N 108.169 0.010 1 220 31 31 ASP H H 8.471 0.010 1 221 31 31 ASP HA H 4.555 0.010 1 222 31 31 ASP HB2 H 2.529 0.010 2 223 31 31 ASP HB3 H 2.713 0.010 2 224 31 31 ASP N N 122.396 0.010 1 225 32 32 PHE H H 8.754 0.010 1 226 32 32 PHE HA H 3.484 0.010 1 227 32 32 PHE HB2 H 2.833 0.010 2 228 32 32 PHE HB3 H 3.139 0.010 2 229 32 32 PHE HD1 H 6.912 0.010 3 230 32 32 PHE HD2 H 6.912 0.010 3 231 32 32 PHE HE1 H 6.783 0.010 3 232 32 32 PHE HE2 H 6.783 0.010 3 233 32 32 PHE HZ H 6.782 0.010 1 234 32 32 PHE N N 129.042 0.010 1 235 33 33 ALA H H 8.099 0.010 1 236 33 33 ALA HA H 4.451 0.010 1 237 33 33 ALA HB H 1.493 0.010 1 238 33 33 ALA N N 118.535 0.010 1 239 34 34 ALA H H 7.888 0.010 1 240 34 34 ALA HA H 3.945 0.010 1 241 34 34 ALA HB H 1.378 0.010 1 242 34 34 ALA N N 120.695 0.010 1 243 35 35 LEU H H 8.135 0.010 1 244 35 35 LEU HA H 3.874 0.010 1 245 35 35 LEU HB2 H 1.514 0.010 2 246 35 35 LEU HB3 H 1.515 0.010 2 247 35 35 LEU HD1 H 0.640 0.010 1 248 35 35 LEU HD2 H 0.490 0.010 1 249 35 35 LEU HG H 0.813 0.010 1 250 35 35 LEU N N 119.988 0.010 1 251 36 36 ALA H H 8.833 0.010 1 252 36 36 ALA HA H 3.623 0.010 1 253 36 36 ALA HB H 1.193 0.010 1 254 36 36 ALA N N 123.123 0.010 1 255 37 37 LYS H H 7.838 0.010 1 256 37 37 LYS HA H 3.874 0.010 1 257 37 37 LYS HB2 H 1.787 0.010 2 258 37 37 LYS HB3 H 1.788 0.010 2 259 37 37 LYS HD2 H 1.582 0.010 2 260 37 37 LYS HD3 H 1.583 0.010 2 261 37 37 LYS HE2 H 2.758 0.010 2 262 37 37 LYS HE3 H 2.758 0.010 2 263 37 37 LYS HG2 H 1.503 0.010 2 264 37 37 LYS HG3 H 1.504 0.010 2 265 37 37 LYS N N 115.868 0.010 1 266 38 38 GLU H H 7.398 0.010 1 267 38 38 GLU HA H 4.103 0.010 1 268 38 38 GLU HB2 H 1.910 0.010 2 269 38 38 GLU HB3 H 1.911 0.010 2 270 38 38 GLU HG2 H 2.080 0.010 2 271 38 38 GLU HG3 H 2.230 0.010 2 272 38 38 GLU N N 115.281 0.010 1 273 39 39 LYS H H 8.495 0.010 1 274 39 39 LYS HA H 4.411 0.010 1 275 39 39 LYS HB2 H 1.559 0.010 2 276 39 39 LYS HB3 H 1.560 0.010 2 277 39 39 LYS HD2 H 1.342 0.010 2 278 39 39 LYS HD3 H 1.343 0.010 2 279 39 39 LYS HE2 H 2.736 0.010 2 280 39 39 LYS HE3 H 2.736 0.010 2 281 39 39 LYS HG2 H 1.169 0.010 2 282 39 39 LYS HG3 H 1.170 0.010 2 283 39 39 LYS N N 113.533 0.010 1 284 40 40 SER H H 8.188 0.010 1 285 40 40 SER HA H 4.198 0.010 1 286 40 40 SER HB2 H 3.611 0.010 2 287 40 40 SER HB3 H 3.692 0.010 2 288 40 40 SER N N 111.913 0.010 1 289 41 41 ALA H H 9.472 0.010 1 290 41 41 ALA HA H 4.210 0.010 1 291 41 41 ALA HB H 1.216 0.010 1 292 41 41 ALA N N 128.478 0.010 1 293 42 42 ASP H H 7.328 0.010 1 294 42 42 ASP HA H 4.659 0.010 1 295 42 42 ASP HB2 H 2.368 0.010 2 296 42 42 ASP HB3 H 2.414 0.010 2 297 42 42 ASP N N 118.084 0.010 1 298 43 43 ILE H H 7.813 0.010 1 299 43 43 ILE HA H 3.715 0.010 1 300 43 43 ILE HB H 1.780 0.010 1 301 43 43 ILE HD1 H 0.773 0.010 1 302 43 43 ILE HG12 H 1.205 0.010 2 303 43 43 ILE HG13 H 1.389 0.010 2 304 43 43 ILE HG2 H 0.836 0.010 1 305 43 43 ILE N N 124.158 0.010 1 306 44 44 ILE H H 7.765 0.010 1 307 44 44 ILE HA H 3.680 0.010 1 308 44 44 ILE HB H 1.918 0.010 1 309 44 44 ILE HD1 H 0.443 0.010 1 310 44 44 ILE HG12 H 1.170 0.010 2 311 44 44 ILE HG13 H 1.479 0.010 2 312 44 44 ILE HG2 H 0.791 0.010 1 313 44 44 ILE N N 118.644 0.010 1 314 45 45 SER H H 7.131 0.010 1 315 45 45 SER HA H 4.348 0.010 1 316 45 45 SER HB2 H 3.461 0.010 2 317 45 45 SER HB3 H 3.692 0.010 2 318 45 45 SER N N 112.128 0.010 1 319 46 46 ALA H H 8.750 0.010 1 320 46 46 ALA HA H 3.703 0.010 1 321 46 46 ALA HB H 1.364 0.010 1 322 46 46 ALA N N 130.693 0.010 1 323 47 47 ARG H H 7.335 0.010 1 324 47 47 ARG HA H 4.034 0.010 1 325 47 47 ARG HB2 H 1.802 0.010 2 326 47 47 ARG HB3 H 1.803 0.010 2 327 47 47 ARG HD2 H 3.116 0.010 2 328 47 47 ARG HD3 H 3.116 0.010 2 329 47 47 ARG HE H 7.126 0.010 1 330 47 47 ARG HG2 H 1.676 0.010 2 331 47 47 ARG HG3 H 1.677 0.010 2 332 47 47 ARG N N 113.301 0.010 1 333 47 47 ARG NE N 112.741 0.010 1 334 48 48 ASN H H 7.393 0.010 1 335 48 48 ASN HA H 5.073 0.010 1 336 48 48 ASN HB2 H 2.619 0.010 2 337 48 48 ASN HB3 H 3.208 0.010 2 338 48 48 ASN HD21 H 7.654 0.010 2 339 48 48 ASN HD22 H 6.730 0.010 2 340 48 48 ASN N N 116.377 0.010 1 341 48 48 ASN ND2 N 114.164 0.010 1 342 49 49 GLY H H 8.146 0.010 1 343 49 49 GLY HA2 H 4.023 0.010 2 344 49 49 GLY HA3 H 3.943 0.010 2 345 49 49 GLY N N 109.272 0.010 1 346 50 50 GLY H H 8.422 0.010 1 347 50 50 GLY HA2 H 4.440 0.010 2 348 50 50 GLY HA3 H 3.450 0.010 2 349 50 50 GLY N N 106.705 0.010 1 350 51 51 ASP H H 6.672 0.010 1 351 51 51 ASP HA H 4.601 0.010 1 352 51 51 ASP HB2 H 2.657 0.010 2 353 51 51 ASP HB3 H 2.658 0.010 2 354 51 51 ASP N N 118.848 0.010 1 355 52 52 MET H H 9.118 0.010 1 356 52 52 MET HA H 4.302 0.010 1 357 52 52 MET HB2 H 2.125 0.010 2 358 52 52 MET HB3 H 2.126 0.010 2 359 52 52 MET HG2 H 2.389 0.010 2 360 52 52 MET HG3 H 2.390 0.010 2 361 52 52 MET N N 126.094 0.010 1 362 53 53 GLY H H 8.274 0.010 1 363 53 53 GLY HA2 H 4.049 0.010 2 364 53 53 GLY HA3 H 3.315 0.010 2 365 53 53 GLY N N 107.535 0.010 1 366 54 54 TRP H H 8.154 0.010 1 367 54 54 TRP HA H 4.233 0.010 1 368 54 54 TRP HB2 H 2.702 0.010 2 369 54 54 TRP HB3 H 2.955 0.010 2 370 54 54 TRP HD1 H 7.168 0.010 1 371 54 54 TRP HE1 H 10.112 0.010 1 372 54 54 TRP HE3 H 6.922 0.010 1 373 54 54 TRP HH2 H 6.630 0.010 1 374 54 54 TRP HZ2 H 7.297 0.010 1 375 54 54 TRP HZ3 H 6.547 0.010 1 376 54 54 TRP N N 117.028 0.010 1 377 54 54 TRP NE1 N 129.275 0.010 1 378 55 55 LEU H H 8.910 0.010 1 379 55 55 LEU HA H 4.753 0.010 1 380 55 55 LEU HB2 H 1.412 0.010 2 381 55 55 LEU HB3 H 1.703 0.010 2 382 55 55 LEU HD1 H 0.906 0.010 1 383 55 55 LEU HD2 H 0.867 0.010 1 384 55 55 LEU HG H 1.327 0.010 1 385 55 55 LEU N N 125.087 0.010 1 386 56 56 GLU H H 8.213 0.010 1 387 56 56 GLU HA H 4.601 0.010 1 388 56 56 GLU HB2 H 1.918 0.010 2 389 56 56 GLU HB3 H 1.919 0.010 2 390 56 56 GLU HG2 H 2.217 0.010 2 391 56 56 GLU HG3 H 2.218 0.010 2 392 56 56 GLU N N 120.058 0.010 1 393 57 57 ASP H H 8.706 0.010 1 394 57 57 ASP HA H 4.256 0.010 1 395 57 57 ASP HB2 H 2.516 0.010 2 396 57 57 ASP HB3 H 2.596 0.010 2 397 57 57 ASP N N 123.804 0.010 1 398 58 58 ALA H H 8.566 0.010 1 399 58 58 ALA HA H 4.129 0.010 1 400 58 58 ALA HB H 1.389 0.010 1 401 58 58 ALA N N 117.470 0.010 1 402 59 59 THR H H 7.873 0.010 1 403 59 59 THR HA H 4.382 0.010 1 404 59 59 THR HB H 4.647 0.010 1 405 59 59 THR HG2 H 1.118 0.010 1 406 59 59 THR N N 106.456 0.010 1 407 60 60 ILE H H 7.294 0.010 1 408 60 60 ILE HA H 4.095 0.010 1 409 60 60 ILE HB H 1.665 0.010 1 410 60 60 ILE HD1 H 0.979 0.010 1 411 60 60 ILE HG12 H 1.010 0.010 2 412 60 60 ILE HG13 H 1.841 0.010 2 413 60 60 ILE HG2 H 0.928 0.010 1 414 60 60 ILE N N 124.761 0.010 1 415 61 61 PRO HA H 4.365 0.010 1 416 61 61 PRO HB2 H 1.866 0.010 2 417 61 61 PRO HB3 H 1.968 0.010 2 418 61 61 PRO HD2 H 3.289 0.010 2 419 61 61 PRO HD3 H 3.290 0.010 2 420 61 61 PRO HG2 H 1.861 0.010 2 421 61 61 PRO HG3 H 1.970 0.010 2 422 62 62 ASP H H 8.969 0.010 1 423 62 62 ASP HA H 4.072 0.010 1 424 62 62 ASP HB2 H 2.436 0.010 2 425 62 62 ASP HB3 H 2.437 0.010 2 426 62 62 ASP N N 125.215 0.010 1 427 63 63 GLU H H 9.542 0.010 1 428 63 63 GLU HA H 3.841 0.010 1 429 63 63 GLU HB2 H 1.687 0.010 2 430 63 63 GLU HB3 H 1.688 0.010 2 431 63 63 GLU HG2 H 2.159 0.010 2 432 63 63 GLU HG3 H 2.160 0.010 2 433 63 63 GLU N N 116.092 0.010 1 434 64 64 LEU H H 6.892 0.010 1 435 64 64 LEU HA H 3.829 0.010 1 436 64 64 LEU HB2 H 1.192 0.010 2 437 64 64 LEU HB3 H 1.193 0.010 2 438 64 64 LEU HD1 H 0.456 0.010 1 439 64 64 LEU HD2 H 0.182 0.010 1 440 64 64 LEU HG H 0.741 0.010 1 441 64 64 LEU N N 116.203 0.010 1 442 65 65 LYS H H 7.635 0.010 1 443 65 65 LYS HA H 3.829 0.010 1 444 65 65 LYS HB2 H 1.710 0.010 2 445 65 65 LYS HB3 H 1.711 0.010 2 446 65 65 LYS HD2 H 1.607 0.010 2 447 65 65 LYS HD3 H 1.608 0.010 2 448 65 65 LYS HE2 H 2.955 0.010 2 449 65 65 LYS HE3 H 2.955 0.010 2 450 65 65 LYS HG2 H 1.333 0.010 2 451 65 65 LYS HG3 H 1.334 0.010 2 452 65 65 LYS N N 120.789 0.010 1 453 66 66 ASN H H 8.270 0.010 1 454 66 66 ASN HA H 4.502 0.010 1 455 66 66 ASN HB2 H 2.665 0.010 2 456 66 66 ASN HB3 H 2.790 0.010 2 457 66 66 ASN HD21 H 7.372 0.010 2 458 66 66 ASN HD22 H 6.848 0.010 2 459 66 66 ASN N N 114.881 0.010 1 460 66 66 ASN ND2 N 112.142 0.010 1 461 67 67 ALA H H 7.136 0.010 1 462 67 67 ALA HA H 4.095 0.010 1 463 67 67 ALA HB H 1.378 0.010 1 464 67 67 ALA N N 120.993 0.010 1 465 68 68 GLY H H 7.654 0.010 1 466 68 68 GLY HA2 H 3.715 0.010 2 467 68 68 GLY HA3 H 3.714 0.010 2 468 68 68 GLY N N 104.575 0.010 1 469 69 69 LEU H H 8.208 0.010 1 470 69 69 LEU HA H 4.002 0.010 1 471 69 69 LEU HB2 H 1.475 0.010 2 472 69 69 LEU HB3 H 1.907 0.010 2 473 69 69 LEU HD1 H 0.825 0.010 1 474 69 69 LEU HD2 H 0.479 0.010 1 475 69 69 LEU HG H 1.170 0.010 1 476 69 69 LEU N N 119.478 0.010 1 477 70 70 LYS H H 8.525 0.010 1 478 70 70 LYS HA H 4.342 0.010 1 479 70 70 LYS HB2 H 1.664 0.010 2 480 70 70 LYS HB3 H 1.665 0.010 2 481 70 70 LYS HD2 H 1.550 0.010 2 482 70 70 LYS HD3 H 1.757 0.010 2 483 70 70 LYS HE2 H 2.862 0.010 2 484 70 70 LYS HE3 H 2.862 0.010 2 485 70 70 LYS HG2 H 1.284 0.010 2 486 70 70 LYS HG3 H 1.285 0.010 2 487 70 70 LYS N N 120.087 0.010 1 488 71 71 GLU H H 7.727 0.010 1 489 71 71 GLU HA H 4.532 0.010 1 490 71 71 GLU HB2 H 1.677 0.010 2 491 71 71 GLU HB3 H 2.092 0.010 2 492 71 71 GLU HG2 H 1.919 0.010 2 493 71 71 GLU HG3 H 2.094 0.010 2 494 71 71 GLU N N 118.339 0.010 1 495 72 72 LYS H H 8.574 0.010 1 496 72 72 LYS HA H 3.519 0.010 1 497 72 72 LYS HB2 H 1.549 0.010 2 498 72 72 LYS HB3 H 1.596 0.010 2 499 72 72 LYS HD2 H 1.422 0.010 2 500 72 72 LYS HD3 H 1.423 0.010 2 501 72 72 LYS HE2 H 2.701 0.010 2 502 72 72 LYS HE3 H 2.701 0.010 2 503 72 72 LYS HG2 H 1.008 0.010 2 504 72 72 LYS HG3 H 1.009 0.010 2 505 72 72 LYS N N 122.270 0.010 1 506 73 73 GLY H H 9.551 0.010 1 507 73 73 GLY HA2 H 4.148 0.010 2 508 73 73 GLY HA3 H 3.349 0.010 2 509 73 73 GLY N N 114.854 0.010 1 510 74 74 GLN H H 7.926 0.010 1 511 74 74 GLN HA H 3.979 0.010 1 512 74 74 GLN HB2 H 1.953 0.010 2 513 74 74 GLN HB3 H 2.195 0.010 2 514 74 74 GLN HE21 H 7.760 0.010 2 515 74 74 GLN HE22 H 7.046 0.010 2 516 74 74 GLN HG2 H 2.322 0.010 2 517 74 74 GLN HG3 H 2.552 0.010 2 518 74 74 GLN N N 122.200 0.010 1 519 74 74 GLN NE2 N 112.773 0.010 1 520 75 75 LEU H H 8.130 0.010 1 521 75 75 LEU HA H 5.187 0.010 1 522 75 75 LEU HB2 H 1.642 0.010 2 523 75 75 LEU HB3 H 1.849 0.010 2 524 75 75 LEU HD1 H 0.882 0.010 1 525 75 75 LEU HD2 H 0.478 0.010 1 526 75 75 LEU HG H 1.550 0.010 1 527 75 75 LEU N N 124.036 0.010 1 528 76 76 SER H H 9.245 0.010 1 529 76 76 SER HA H 4.382 0.010 1 530 76 76 SER HB2 H 3.737 0.010 2 531 76 76 SER HB3 H 3.738 0.010 2 532 76 76 SER N N 119.351 0.010 1 533 77 77 GLY H H 7.656 0.010 1 534 77 77 GLY HA2 H 4.371 0.010 2 535 77 77 GLY HA3 H 3.611 0.010 2 536 77 77 GLY N N 102.417 0.010 1 537 78 78 VAL H H 8.421 0.010 1 538 78 78 VAL HA H 3.853 0.010 1 539 78 78 VAL HB H 1.948 0.010 1 540 78 78 VAL HG1 H 0.848 0.010 1 541 78 78 VAL HG2 H 0.773 0.010 1 542 78 78 VAL N N 118.736 0.010 1 543 79 79 ILE H H 9.387 0.010 1 544 79 79 ILE HA H 4.210 0.010 1 545 79 79 ILE HB H 1.711 0.010 1 546 79 79 ILE HD1 H 0.733 0.010 1 547 79 79 ILE HG12 H 0.950 0.010 2 548 79 79 ILE HG13 H 1.551 0.010 2 549 79 79 ILE HG2 H 0.664 0.010 1 550 79 79 ILE N N 132.591 0.010 1 551 80 80 LYS H H 8.628 0.010 1 552 80 80 LYS HA H 3.922 0.010 1 553 80 80 LYS HB2 H 1.618 0.010 2 554 80 80 LYS HB3 H 1.619 0.010 2 555 80 80 LYS HD2 H 1.491 0.010 2 556 80 80 LYS HD3 H 1.492 0.010 2 557 80 80 LYS HE2 H 2.828 0.010 2 558 80 80 LYS HE3 H 2.828 0.010 2 559 80 80 LYS HG2 H 1.066 0.010 2 560 80 80 LYS HG3 H 1.067 0.010 2 561 80 80 LYS N N 128.368 0.010 1 562 81 81 SER H H 7.919 0.010 1 563 81 81 SER HA H 3.703 0.010 1 564 81 81 SER HB2 H 3.196 0.010 2 565 81 81 SER HB3 H 3.197 0.010 2 566 81 81 SER N N 122.449 0.010 1 567 82 82 SER H H 8.566 0.010 1 568 82 82 SER HA H 4.019 0.010 1 569 82 82 SER HB2 H 3.803 0.010 2 570 82 82 SER HB3 H 3.804 0.010 2 571 82 82 SER N N 117.460 0.010 1 572 83 83 VAL H H 7.232 0.010 1 573 83 83 VAL HA H 4.182 0.010 1 574 83 83 VAL HB H 2.045 0.010 1 575 83 83 VAL HG1 H 0.710 0.010 1 576 83 83 VAL HG2 H 0.583 0.010 1 577 83 83 VAL N N 113.299 0.010 1 578 84 84 GLY H H 7.160 0.010 1 579 84 84 GLY HA2 H 4.194 0.010 2 580 84 84 GLY HA3 H 3.509 0.010 2 581 84 84 GLY N N 109.922 0.010 1 582 85 85 PHE H H 8.583 0.010 1 583 85 85 PHE HA H 4.935 0.010 1 584 85 85 PHE HB2 H 2.379 0.010 2 585 85 85 PHE HB3 H 2.713 0.010 2 586 85 85 PHE HD1 H 6.654 0.010 3 587 85 85 PHE HD2 H 6.654 0.010 3 588 85 85 PHE HE1 H 7.266 0.010 3 589 85 85 PHE HE2 H 7.266 0.010 3 590 85 85 PHE HZ H 7.265 0.010 1 591 85 85 PHE N N 122.045 0.010 1 592 86 86 LEU H H 9.525 0.010 1 593 86 86 LEU HA H 5.476 0.010 1 594 86 86 LEU HB2 H 1.182 0.010 2 595 86 86 LEU HB3 H 1.446 0.010 2 596 86 86 LEU HD1 H 0.649 0.010 1 597 86 86 LEU HD2 H 0.583 0.010 1 598 86 86 LEU HG H 1.354 0.010 1 599 86 86 LEU N N 121.224 0.010 1 600 87 87 ILE H H 8.479 0.010 1 601 87 87 ILE HA H 4.002 0.010 1 602 87 87 ILE HB H 1.446 0.010 1 603 87 87 ILE HD1 H 0.710 0.010 1 604 87 87 ILE HG12 H 0.974 0.010 2 605 87 87 ILE HG13 H 1.308 0.010 2 606 87 87 ILE HG2 H 0.767 0.010 1 607 87 87 ILE N N 119.241 0.010 1 608 88 88 VAL H H 8.838 0.010 1 609 88 88 VAL HA H 4.935 0.010 1 610 88 88 VAL HB H 1.677 0.010 1 611 88 88 VAL HG1 H 0.835 0.010 1 612 88 88 VAL HG2 H 0.698 0.010 1 613 88 88 VAL N N 125.698 0.010 1 614 89 89 ARG H H 9.061 0.010 1 615 89 89 ARG HA H 5.200 0.010 1 616 89 89 ARG HB2 H 1.048 0.010 2 617 89 89 ARG HB3 H 1.049 0.010 2 618 89 89 ARG HD2 H 2.505 0.010 2 619 89 89 ARG HD3 H 2.712 0.010 2 620 89 89 ARG HE H 7.879 0.010 1 621 89 89 ARG HG2 H 0.789 0.010 2 622 89 89 ARG HG3 H 0.790 0.010 2 623 89 89 ARG N N 126.677 0.010 1 624 89 89 ARG NE N 113.268 0.010 1 625 90 90 LEU H H 8.047 0.010 1 626 90 90 LEU HA H 4.164 0.010 1 627 90 90 LEU HB2 H 1.929 0.010 2 628 90 90 LEU HB3 H 1.930 0.010 2 629 90 90 LEU HD1 H 0.836 0.010 1 630 90 90 LEU HD2 H 0.283 0.010 1 631 90 90 LEU HG H 1.095 0.010 1 632 90 90 LEU N N 127.853 0.010 1 633 91 91 ASP H H 8.569 0.010 1 634 91 91 ASP HA H 4.491 0.010 1 635 91 91 ASP HB2 H 1.815 0.010 2 636 91 91 ASP HB3 H 2.172 0.010 2 637 91 91 ASP N N 128.030 0.010 1 638 92 92 ASP H H 7.672 0.010 1 639 92 92 ASP HA H 4.555 0.010 1 640 92 92 ASP HB2 H 2.092 0.010 2 641 92 92 ASP HB3 H 2.161 0.010 2 642 92 92 ASP N N 115.964 0.010 1 643 93 93 ILE H H 8.889 0.010 1 644 93 93 ILE HA H 4.751 0.010 1 645 93 93 ILE HB H 1.527 0.010 1 646 93 93 ILE HD1 H 0.882 0.010 1 647 93 93 ILE HG12 H 1.376 0.010 2 648 93 93 ILE HG13 H 1.377 0.010 2 649 93 93 ILE HG2 H 0.756 0.010 1 650 93 93 ILE N N 120.472 0.010 1 651 94 94 GLN H H 8.851 0.010 1 652 94 94 GLN HA H 4.422 0.010 1 653 94 94 GLN HB2 H 1.401 0.010 2 654 94 94 GLN HB3 H 1.631 0.010 2 655 94 94 GLN HE21 H 6.793 0.010 2 656 94 94 GLN HE22 H 6.385 0.010 2 657 94 94 GLN HG2 H 1.883 0.010 2 658 94 94 GLN HG3 H 1.884 0.010 2 659 94 94 GLN N N 126.658 0.010 1 660 94 94 GLN NE2 N 111.185 0.010 1 661 95 95 ALA H H 8.525 0.010 1 662 95 95 ALA HA H 4.210 0.010 1 663 95 95 ALA HB H 1.217 0.010 1 664 95 95 ALA N N 127.085 0.010 1 665 96 96 ALA H H 8.308 0.010 1 666 96 96 ALA HA H 4.036 0.010 1 667 96 96 ALA HB H 1.136 0.010 1 668 96 96 ALA N N 122.992 0.010 1 669 97 97 HIS H H 8.197 0.010 1 670 97 97 HIS HA H 4.463 0.010 1 671 97 97 HIS HB2 H 2.873 0.010 2 672 97 97 HIS HB3 H 2.874 0.010 2 673 97 97 HIS N N 118.058 0.010 1 674 102 102 HIS H H 8.061 0.010 1 675 102 102 HIS HA H 4.302 0.010 1 676 102 102 HIS HB2 H 2.920 0.010 2 677 102 102 HIS HB3 H 3.047 0.010 2 678 102 102 HIS N N 125.487 0.010 1 stop_ save_